####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vk_seq7
_audit_block_doi                 10.5517/ccdc.csd.cc2dxplm
_database_code_depnum_ccdc_archive 'CCDC 2232111'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202311639 2023
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_vk_seq7             
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was not refined anisotropic displacement parameter
;
_vrf_SHFSU01_vk_seq7             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_THETM01_vk_seq7             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT029_vk_seq7             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.868 Why?
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT080_vk_seq7             
;
PROBLEM: Maximum Shift/Error ............................       2.15 Why ?
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT082_vk_seq7             
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT084_vk_seq7             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT201_vk_seq7             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        128 Report
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT202_vk_seq7             
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........        879 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_2           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C80C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_3           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C87C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_4           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C6D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_5           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C23B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_6           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C40B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_7           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C68A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_8           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C35G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_9           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C106 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_10          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C78H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C5D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_2           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C7D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_3           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C39B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_4           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C41B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_5           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C48B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_6           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N70A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_7           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C62A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_8           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C19F Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT411_vk_seq7             
;
PROBLEM: Short Inter H...H Contact  H50B     ..H65E     .       1.78 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT412_vk_seq7             
;
PROBLEM: Short Intra XH3 .. XHn     H12S     ..H29E     .       1.66 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT412_vk_seq7_2           
;
PROBLEM: Short Intra XH3 .. XHn     H19C     ..H78E     .       1.64 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT413_vk_seq7             
;
PROBLEM: Short Inter XH3 .. XHn     H12A     ..H49A     .       1.87 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT413_vk_seq7_2           
;
PROBLEM: Short Inter XH3 .. XHn     H12U     ..H49H     .       1.76 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT413_vk_seq7_3           
;
PROBLEM: Short Inter XH3 .. XHn     H12W     ..H49E     .       1.69 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT414_vk_seq7             
;
PROBLEM: Short Intra D-H..H-X       H21G     ..H29F     .       1.13 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT415_vk_seq7             
;
PROBLEM: Short Inter D-H..H-X       H24H     ..H29F     .       1.85 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT430_vk_seq7             
;
PROBLEM: Short Inter D...A Contact  O20D     ..O121     .       2.52 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_11          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O32C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_12          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N4C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_13          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N13C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_14          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C2V Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_15          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C24C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_16          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C58C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_17          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O31D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_18          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O37D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_19          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N84D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_20          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N92D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_21          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C2D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_22          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C56D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_23          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C66D Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_24          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O11B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_25          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O27B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_26          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O49B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_27          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O66B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_28          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N53B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_29          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C18B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_30          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C31B Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_31          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C111 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_32          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S2 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_33          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O64A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_34          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N20A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_35          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C1Z Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_36          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C6A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_37          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C24 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_38          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C32A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_39          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C34A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_40          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C38A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_41          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C42A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_42          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C71A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_43          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C88A Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_44          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O62G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_45          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C26G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_46          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C27G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_47          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C41G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_48          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C44G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_49          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C65G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_50          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C67G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_51          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C81G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_52          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C95G Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_53          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C108 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_54          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C112 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_55          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       S99F Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_56          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C22F Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_57          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C42F Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_58          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C79F Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_59          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O17H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_60          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N50H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_61          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N66H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_62          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C9H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_63          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C14H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_64          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C25H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_65          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C52H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_66          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C55H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_67          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C58H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_68          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C61H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_69          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C63H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_70          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C74H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_71          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C91H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_72          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C96H Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_73          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N62E Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_74          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N69E Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_75          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C6E Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_76          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C10E Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT241_vk_seq7_77          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C15E Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT242_vk_seq7_9           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       O11C Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O7RA Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O7AA Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_3           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O190 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_4           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O251 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_5           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O294 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_6           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O671 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT306_vk_seq7_7           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O726 Check
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT315_vk_seq7             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C34C Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_2           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C348 Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_3           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C38D Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_4           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C67B Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_5           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C50A Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_6           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C18G Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_7           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C36G Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_8           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C70G Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_9           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C18F Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT315_vk_seq7_10          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C33E Check
RESPONSE: This is due to the disorder in the crystal structures mainly on the side chains.
;
_vrf_PLAT340_vk_seq7             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04211 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT410_vk_seq7             
;
PROBLEM: Short Intra H...H Contact  H47B     ..H50A     .       1.82 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT410_vk_seq7_2           
;
PROBLEM: Short Intra H...H Contact  H32F     ..H35A     .       1.80 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT430_vk_seq7_2           
;
PROBLEM: Short Inter D...A Contact  O3D      ..O36C     .       2.82 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
_vrf_PLAT430_vk_seq7_3           
;
PROBLEM: Short Inter D...A Contact  O21H     ..O91C     .       2.79 Ang.
RESPONSE: This is due to weak diffraction data of a high solvent content crystal of a large molecule.
;
# Added during the CSD deposition process: Wednesday 21 December 2022 12:30 PM
# end Validation Reply Form

_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'(C79 H48.12 N12.75 O18.5 S2), 3(C3 H5 N2), 9 O'
_chemical_formula_sum            'C82 H53.12 N14.75 O27.25 S2'
_chemical_formula_weight         1745.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1980 0.2320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   27.592(3)
_cell_length_b                   30.158(8)
_cell_length_c                   36.417(1)
_cell_angle_alpha                100.190(3)
_cell_angle_beta                 110.202(1)
_cell_angle_gamma                106.600(8)
_cell_volume                     25942(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   1.00
_shelx_estimated_absorpt_T_min   0.95
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7187
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91996
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        22.790
_diffrn_reflns_theta_max         22.790
_diffrn_reflns_theta_min         1.017
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Eiger2 CdTe 16M'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9762
_diffrn_source                   'Petra III, DESY Hamburg'
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                22348
_reflns_number_total             46604
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       MxCUBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelxD (Sheldrick, 2008)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Flack x determined using 7465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2492
_refine_ls_number_reflns         46604
_refine_ls_number_restraints     1084
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.2118
_refine_ls_restrained_S_all      1.921
_refine_ls_shift/su_max          2.154
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4488
_refine_ls_wR_factor_ref         0.5259
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1B-C1 = C34H_$2-C39H_$2
 1.54 with sigma of 0.02
 C18A-N20A
 1.37 with sigma of 0.02
 C83A-C78A = C112_$2-C119_$2 = C1M_$2-C13_$2 = C18D_$2-C19D_$2
 1.54 with sigma of 0.02
 O17D-C18D = O17D-C16D
 1.43 with sigma of 0.02
 C51E-C47E = C51F-C55F = C19F-C14F
 1.54 with sigma of 0.02
 N53E-C51E = N53E-C54E
 1.38 with sigma of 0.02
 N99E-C98E = N99E-C26
 1.38 with sigma of 0.02
 N83E-C81E = N83E-C84E
 1.38 with sigma of 0.02
 N21F-C22F
 1.45 with sigma of 0.02
 C35C-C29C
 1.54 with sigma of 0.02
 N4-C2 = N1_$3-C100_$3 = N73F_$1-C71F_$1
 1.37 with sigma of 0.02
 C29F-O28F
 1.43 with sigma of 0.02
 C18A-O19A
 1.23 with sigma of 0.02
 N57H-C55H = N61D-C59D
 1.38 with sigma of 0.02
 C1M-N99D
 2.48 with sigma of 0.02
 C1E-C1M
 2.5 with sigma of 0.02
 C86A-C83A
 2.5 with sigma of 0.02
 C78A-N85A
 2.48 with sigma of 0.02
 C14A-N20A
 2.48 with sigma of 0.02
 O32B-C762 = O32B-C33B
 1.43 with sigma of 0.02
 C26B-C28B
 2.4 with sigma of 0.02
 O27B-C26B = O27B-C28B
 1.43 with sigma of 0.02
 N13D-C22D
 2.48 with sigma of 0.02
 N94H-C1L
 2.48 with sigma of 0.02
 C95H-N4
 2.48 with sigma of 0.02
 N4A-C5A = N39G_$2-C37G_$2
 1.38 with sigma of 0.02
 C95G-N104
 2.48 with sigma of 0.02
 C14D-C22D
 1.52 with sigma of 0.02
 O20G-C19G
 1.23 with sigma of 0.02
 O60E-C59E
 1.43 with sigma of 0.02
 C35E-O36E
 1.23 with sigma of 0.02
 C35E-C30E
 1.52 with sigma of 0.02
 C69F-O70F
 1.43 with sigma of 0.02
 N73H-C74H = N69E_$1-C67E_$1
 1.37 with sigma of 0.02
 C2G-C103
 2.5 with sigma of 0.02
 O48F-C47F = O48F-C49F
 1.43 with sigma of 0.02
 O28F-C27F
 1.43 with sigma of 0.02
 C14B-C18B
 1.52 with sigma of 0.02
 C18B-C14B
 1.52 with sigma of 0.02
 N20B-C21B = N20B-C18B
 1.38 with sigma of 0.02
 N70B-N62B
 2.6 with sigma of 0.02
 N73H-N66H
 2.6 with sigma of 0.02
 N85B-C83B
 1.47 with sigma of 0.02
 C78B-C83B
 1.52 with sigma of 0.02
 C86B-C83B
 2.5 with sigma of 0.02
 C78B-N85B
 2.48 with sigma of 0.02
 N92C-C93C = N92C-C90C
 1.37 with sigma of 0.02
 C68A-N70A
 1.37 with sigma of 0.02
 C93A-C1D
 1.52 with sigma of 0.02
 N102-C93A
 2.48 with sigma of 0.02
 O81A-C80A = O81A-C82A = O54D_$2-C55D_$2
 1.43 with sigma of 0.02
 C80A-C82A
 2.4 with sigma of 0.02
 C93A-N102
 2.48 with sigma of 0.02
 O11-C1D
 1.23 with sigma of 0.02
 N85A-C83A
 1.37 with sigma of 0.02
 N77A-C83A
 2.48 with sigma of 0.02
 N85A-C86A
 1.38 with sigma of 0.02
 N87G-N79G
 2.6 with sigma of 0.02
 N87G-N94G
 2.6 with sigma of 0.02
 N94G-N104
 2.6 with sigma of 0.02
 N111-N104
 2.6 with sigma of 0.02
 C51H-C55H
 1.52 with sigma of 0.02
 C55H-C58H
 2.5 with sigma of 0.02
 C51H-N57H
 2.48 with sigma of 0.02
 N50H-C55H
 2.48 with sigma of 0.02
 C63H-N57H
 2.48 with sigma of 0.02
 O64H-C63H = O64H-C65H
 1.43 with sigma of 0.02
 N80H-N73H
 2.6 with sigma of 0.02
 C67E-C63E
 1.52 with sigma of 0.02
 C2C-C2R
 1.52 with sigma of 0.02
 N106-C2R
 2.48 with sigma of 0.02
 C2E-C2R
 2.5 with sigma of 0.02
 O5AA-O67A
 2.1 with sigma of 0.02
 C66A-C65A
 1.52 with sigma of 0.02
 C55H-O56H
 1.23 with sigma of 0.02
 O21D-C19D = O20D-C19D
 1.34 with sigma of 0.02
 O11H-C10H = O11H-C12H
 1.43 with sigma of 0.02
 C67H-O72H
 2.48 with sigma of 0.02
 C39H-O40H
 1.23 with sigma of 0.02
 C10H-C12H
 2.4 with sigma of 0.02
 C22D-O23D
 1.23 with sigma of 0.02
 C53G-C49G
 1.47 with sigma of 0.02
 N4-C1L
 1.47 with sigma of 0.02
 N105-C103
 1.38 with sigma of 0.02
 N105-C2G
 1.38 with sigma of 0.02
 C96F-O104
 2.4 with sigma of 0.02
 O91D-C90D
 1.23 with sigma of 0.02
 C90D-N92D
 1.37 with sigma of 0.02
 C94D-N92D
 2.45 with sigma of 0.02
 N41H-C39H
 1.37 with sigma of 0.02
 N33H-N41H
 2.6 with sigma of 0.02
 N24H-O23H
 2.3 with sigma of 0.02
 C68B-C63B
 1.52 with sigma of 0.02
 N70B-C68B
 1.38 with sigma of 0.02
 O35A-C34A
 1.23 with sigma of 0.02
 O34E-C33E
 1.43 with sigma of 0.02
 C21C-N20C
 1.38 with sigma of 0.02
 O76C-C75C
 1.23 with sigma of 0.02
 C67C-C75C
 1.52 with sigma of 0.02
 C85D-C90D
 1.52 with sigma of 0.02
 N109-C1O = N109-C1W
 1.38 with sigma of 0.02
 C78D-N77D
 1.38 with sigma of 0.02
 N104-C102
 1.38 with sigma of 0.02
 O72G-N198
 2.3 with sigma of 0.02
 N198-C71G
 1.38 with sigma of 0.02
 C71G-C65G
 1.52 with sigma of 0.02
 C61G-N55G
 2.5 with sigma of 0.02
 O87F-C86F
 1.23 with sigma of 0.02
 O82E-C81E
 1.23 with sigma of 0.02
 C51A-C46A
 1.52 with sigma of 0.02
 N53A-C54A
 1.38 with sigma of 0.02
 N36A-C34A
 1.38 with sigma of 0.02
 O3E-C2S
 1.23 with sigma of 0.02
 C2S-C2Q
 1.54 with sigma of 0.02
 N4E-C5E = N4E-C2S
 1.38 with sigma of 0.02
 O43A-C42A
 1.43 with sigma of 0.02
 N36B-C37B
 1.38 with sigma of 0.02
 N36B-C34B
 1.38 with sigma of 0.02
 C30B-C34B
 1.52 with sigma of 0.02
 N36A-O35A
 2.3 with sigma of 0.02
 N62E-C67E
 2.45 with sigma of 0.02
 N39G-C40G
 1.38 with sigma of 0.02
 C71A-C68A
 2.5 with sigma of 0.02
 O69A-C68A
 1.23 with sigma of 0.02
 C68A-C62A
 1.52 with sigma of 0.02
 O49A-C48A = O49A-C50A
 1.43 with sigma of 0.02
 N87H-C85H
 1.38 with sigma of 0.02
 C28A-O27A
 1.43 with sigma of 0.02
 C10E-N4E
 2.48 with sigma of 0.02
 C88H-C85H
 2.5 with sigma of 0.02
 O9-C1 = O12-C1
 1.23 with sigma of 0.02
 O69B-C68B
 1.23 with sigma of 0.02
 O27E-C26E = O27E-C28E
 1.43 with sigma of 0.02
 O3E-C2Q
 2.35 with sigma of 0.02
 N87H-C88H
 1.38 with sigma of 0.02
 C81H-N87H
 2.48 with sigma of 0.02
 O72H-C71H
 1.23 with sigma of 0.02
 C1K-C2T
 1.52 with sigma of 0.02
 C2P-C8
 1.54 with sigma of 0.02
 C85H-C81H
 1.52 with sigma of 0.02
 N80H-C85H
 2.48 with sigma of 0.02
 O70C-C69C
 1.43 with sigma of 0.02
 O646-C31 = O579-C31
 1.23 with sigma of 0.02
 C85G-C80G
 1.52 with sigma of 0.02
 O11G-C12G
 1.43 with sigma of 0.02
 C33B-O579
 2.39 with sigma of 0.02
 C33B-O646
 2.39 with sigma of 0.02
 O646-O579
 2.19 with sigma of 0.02
 O43A-C42A = O43A-C44A
 1.43 with sigma of 0.02
 O66B-C65B = O66B-C67B
 1.43 with sigma of 0.02
 O35B-C34B
 1.23 with sigma of 0.02
 O27C-C26C
 1.43 with sigma of 0.02
 O34G-C33G
 1.43 with sigma of 0.02
 O34G-C35G
 1.43 with sigma of 0.02
 C55D-O58D
 2.39 with sigma of 0.02
 C115-C2T
 2.5 with sigma of 0.02
 C2T-N113
 2.48 with sigma of 0.02
 O19-O1A
 2.2 with sigma of 0.02
 C2T-O19
 1.25 with sigma of 0.02
 C2T-O1A
 1.25 with sigma of 0.02
 C14D-O23D
 2.4 with sigma of 0.02
 O11B-C10B
 1.43 with sigma of 0.02
 O49B-C48B = O49B-C50B
 1.43 with sigma of 0.02
 O11B-C12B
 1.43 with sigma of 0.02
 C33F-C35F
 2.4 with sigma of 0.02
 O34F-C33F = O34F-C35F
 1.43 with sigma of 0.02
 C1W-C11
 1.52 with sigma of 0.02
 O54C-C51C
 2.38 with sigma of 0.02
 O53C-C51C
 2.38 with sigma of 0.02
 O53C-C52C = O54C-C52C
 1.25 with sigma of 0.02
 O27C-C4MA = O27C-C26C
 1.43 with sigma of 0.02
 O11D-C10D = O11D-C12D
 1.43 with sigma of 0.02
 C10D-C12D
 2.4 with sigma of 0.02
 O32C-C31C = O32C-C33C
 1.43 with sigma of 0.02
 C31C-C33C
 2.4 with sigma of 0.02
 O53C-O54C
 2.1 with sigma of 0.02
 O11F-C12F = O11F-C10F
 1.43 with sigma of 0.02
 C81E-N76E
 2.48 with sigma of 0.02
 C89E-N83E
 2.48 with sigma of 0.02
 O34E-C32E
 1.43 with sigma of 0.02
 C95G-C102
 1.52 with sigma of 0.02
 C98D-N92D
 2.48 with sigma of 0.02
 C85D-N92D
 2.48 with sigma of 0.02
 C16D-C18D
 2.5 with sigma of 0.02
 C111-C1
 2.5 with sigma of 0.02
 O1C-C120 = O1B-C120
 1.25 with sigma of 0.02
 O1C-O1B
 2.2 with sigma of 0.02
 C2M-O1C
 2.38 with sigma of 0.02
 C2M-O1B
 2.38 with sigma of 0.02
 O34F-C35F
 1.43 with sigma of 0.02
 N1-C16
 1.47 with sigma of 0.02
 C30B-O35B
 2.39 with sigma of 0.02
 C65A-O67A
 2.39 with sigma of 0.02
 O5AA-C65A
 2.39 with sigma of 0.02
 O37F-C35F
 2.39 with sigma of 0.02
 C35F-O38F
 2.39 with sigma of 0.02
 C36F-O34F
 2.5 with sigma of 0.02
 O68G-C67G
 1.43 with sigma of 0.02
 O54H-C53H
 1.43 with sigma of 0.02
 C56D-C55D
 1.54 with sigma of 0.02
 O7-O10
 2.4 with sigma of 0.02
 O7-O99H
 2.4 with sigma of 0.02
 O10-O99H
 2.4 with sigma of 0.02
 O8-O2
 2.4 with sigma of 0.02
 O2-O119
 2.4 with sigma of 0.02
 O119-O8
 2.4 with sigma of 0.02
 O96E-O95E
 2.4 with sigma of 0.02
 O97E-O95E
 2.4 with sigma of 0.02
 O96E-O97E
 2.4 with sigma of 0.02
 O11A-C12A
 1.43 with sigma of 0.02
 C10A-C12A
 2.4 with sigma of 0.02
 O19B-C18B
 1.23 with sigma of 0.02
 C19F-N21F
 1.47 with sigma of 0.02
 C77E-N83E
 2.48 with sigma of 0.02
 O118-O6
 2.18 with sigma of 0.02
 N48G-C53G
 2.6 with sigma of 0.02
 C1N-O3D
 2.48 with sigma of 0.02
 O1D-C95G
 2.48 with sigma of 0.02
 O1D-C102
 1.23 with sigma of 0.02
 N55G-C53G
 1.47 with sigma of 0.02
 O54G-C53G
 1.23 with sigma of 0.02
 N13F-N21F
 2.6 with sigma of 0.02
 C19F-C22F
 2.5 with sigma of 0.02
 N13F-C19F
 2.48 with sigma of 0.02
 O52G-C51G
 1.43 with sigma of 0.02
 N77C-C75C
 1.47 with sigma of 0.02
 C14E-C18E
 1.52 with sigma of 0.02
 O16-O114
 2.4 with sigma of 0.02
 O16-O115
 2.4 with sigma of 0.02
 O114-O115
 2.4 with sigma of 0.02
 O123-O18
 2.4 with sigma of 0.02
 O123-O122
 2.4 with sigma of 0.02
 O18-O122
 2.4 with sigma of 0.02
 N6-C1M
 1.48 with sigma of 0.02
 N99D-N6
 2.6 with sigma of 0.02
 C67C-N77C
 2.48 with sigma of 0.02
 N20E-C18E
 1.47 with sigma of 0.02
 O5-O105
 2.4 with sigma of 0.02
 O105-O106
 2.4 with sigma of 0.02
 O5-O106
 2.4 with sigma of 0.02
 N77C-C78C
 1.47 with sigma of 0.02
 C2W-C2V
 1.54 with sigma of 0.02
 N13E-C18E
 2.48 with sigma of 0.02
 C14B-O19B
 2.4 with sigma of 0.02
 O108-C1W
 1.23 with sigma of 0.02
 O86G-C85G
 1.23 with sigma of 0.02
 O68E-C67E
 1.23 with sigma of 0.02
 N66F-C71F
 2.48 with sigma of 0.02
 N57H-O56H
 2.4 with sigma of 0.02
 C31G-C37G
 1.52 with sigma of 0.02
 C37G-N30G
 2.48 with sigma of 0.02
 O19E-C18E
 1.23 with sigma of 0.02
 N4G-C5G
 1.47 with sigma of 0.02
 O17G-C18G
 1.43 with sigma of 0.02
 O14-C2P = O1E-C2P
 1.25 with sigma of 0.02
 O84F-C85F
 1.43 with sigma of 0.02
 N57F-C58F
 1.47 with sigma of 0.02
 N57F-C55F
 1.47 with sigma of 0.02
 C5F-C2Y
 2.5 with sigma of 0.02
 O80E-C79E
 1.43 with sigma of 0.02
 O13-O116
 2.18 with sigma of 0.02
 O116-C2R = O13-C2R
 1.25 with sigma of 0.02
 N69E-C70E
 1.47 with sigma of 0.02
 C77E-C81E
 1.52 with sigma of 0.02
 N88F-C89F
 1.47 with sigma of 0.02
 C71F-C67F
 1.52 with sigma of 0.02
 C456-C236
 1.34 with sigma of 0.02
 N092-C456 = N006-C236
 1.37 with sigma of 0.02
 N092-C08A = N006-C08A
 1.32 with sigma of 0.02
 C90C-C85C
 1.52 with sigma of 0.02
 C2U-C01G
 1.34 with sigma of 0.02
 N043-C01G = N318-C2U
 1.37 with sigma of 0.02
 N043-C142
 1.32 with sigma of 0.02
 C142-N318
 1.32 with sigma of 0.02
 C24B-O32B
 2.4 with sigma of 0.02
 O84B-C83B
 1.23 with sigma of 0.02
 N70B-C71B
 1.47 with sigma of 0.02
 C142-C01G = C2U-C142
 2.2 with sigma of 0.02
 C456-C08A = C236-C08A
 2.2 with sigma of 0.02
 C13-O17
 2.4 with sigma of 0.02
 O17-C1M
 1.23 with sigma of 0.02
 O88D-C87D
 1.43 with sigma of 0.02
 C71H-C67H
 1.52 with sigma of 0.02
 N73H-C71H
 1.43 with sigma of 0.02
 O84A-C83A
 1.23 with sigma of 0.02
 N4A-C5A = N4A-C2Z
 1.47 with sigma of 0.02
 O20F-C19F
 1.23 with sigma of 0.02
 C169-C50B
 1.54 with sigma of 0.02
 N77D-C83D
 2.48 with sigma of 0.02
 O68G-C67G = O68G-C69G
 1.43 with sigma of 0.02
 O31H-C30H
 1.43 with sigma of 0.02
 N4A-C30
 2.48 with sigma of 0.02
 C30-C2Z
 1.54 with sigma of 0.02
 C50B-O205
 2.4 with sigma of 0.02
 C50B-O267
 2.4 with sigma of 0.02
 O64A-C65A
 1.43 with sigma of 0.02
 C60A-C65A
 2.55 with sigma of 0.02
 C30-O3A
 2.35 with sigma of 0.02
 O3A-C2Z
 1.23 with sigma of 0.02
 O205-O267
 2.2 with sigma of 0.02
 O37F-O38F
 2.2 with sigma of 0.02
 O37F-C36F = O38F-C36F
 1.25 with sigma of 0.02
 O98B-O97B
 2.4 with sigma of 0.02
 O97B-O99B
 2.4 with sigma of 0.02
 O98B-O99B
 2.4 with sigma of 0.02
 C2Y-C32
 1.54 with sigma of 0.02
 O3F-C2Y
 1.23 with sigma of 0.02
 N69E-O68E
 2.27 with sigma of 0.02
 C19G-C22G
 2.5 with sigma of 0.02
 O3C-C2W
 2.4 with sigma of 0.02
 O3C-C2V
 1.23 with sigma of 0.02
 C1K-O1A
 2.35 with sigma of 0.02
 C1K-O19
 2.35 with sigma of 0.02
 O60D-C59D
 1.23 with sigma of 0.02
 C51D-C59D
 1.52 with sigma of 0.02
 N20C-O19C
 2.27 with sigma of 0.02
 N20C-C22C
 2.48 with sigma of 0.02
 N20C-C26C
 2.48 with sigma of 0.02
 O19C-C18C
 1.23 with sigma of 0.02
 C22C-O19C
 2.9 with sigma of 0.02
 O17G-C16G
 1.43 with sigma of 0.02
 C16E-O17E
 1.43 with sigma of 0.02
 O66E-C65E
 1.43 with sigma of 0.02
 N73H-O72H
 2.27 with sigma of 0.02
 C45H-O54H
 2.35 with sigma of 0.02
 N55G-C56G
 1.47 with sigma of 0.02
 N13B-C18B
 2.48 with sigma of 0.02
 C26B-N20B
 2.48 with sigma of 0.02
 N37E-C35E
 1.48 with sigma of 0.02
 C10G-N4G
 2.48 with sigma of 0.02
 N57F-O56F
 2.27 with sigma of 0.02
 O56F-C55F
 1.23 with sigma of 0.02
 C9LA-C4HA
 1.34 with sigma of 0.02
 N25-C9LA = N71-C4HA
 1.37 with sigma of 0.02
 N25-C3EA = N71-C3EA
 1.32 with sigma of 0.02
 C9LA-C3EA
 2.2 with sigma of 0.02
 C3EA-C4HA
 2.2 with sigma of 0.02
 N25-N71
 2.15 with sigma of 0.02
 C82C-O88C
 2.35 with sigma of 0.02
 C86C-O88C
 2.35 with sigma of 0.02
 C87C-C89C
 2.4 with sigma of 0.02
 N87G-C88G
 1.47 with sigma of 0.02
 C10G-C12G
 2.4 with sigma of 0.02
 C81H-O86H
 2.35 with sigma of 0.02
 C70G-C69G
 1.54 with sigma of 0.02
 O43B-C44B
 1.43 with sigma of 0.02
 C15E-O17E
 2.35 with sigma of 0.02
 C8E-O17E
 2.35 with sigma of 0.02
 C63H-C65H
 2.4 with sigma of 0.02
 C47D-C49D
 2.4 with sigma of 0.02
 C55D-O57D
 2.39 with sigma of 0.02
 O57D-O58D
 2.2 with sigma of 0.02
 C8-O1E
 2.35 with sigma of 0.02
 C8-O14
 2.35 with sigma of 0.02
 N4C-C2V
 1.47 with sigma of 0.02
 C5H-N4H
 1.47 with sigma of 0.02
 C120-C2M
 1.52 with sigma of 0.04
 C33B-C31
 1.54 with sigma of 0.04
 N77D-O76D
 2.3 with sigma of 0.02
 O57D-C56D = O58D-C56D
 1.25 with sigma of 0.02
 N4C-O3C
 2.3 with sigma of 0.02
 O111-O112
 2.4 with sigma of 0.02
 O15-O1F
 2.4 with sigma of 0.02
 O44E-C43E
 1.43 with sigma of 0.02
 O60E-C61E
 1.43 with sigma of 0.02
 C2U-N043
 2.18 with sigma of 0.02
 N318-C01G
 2.18 with sigma of 0.02
 C35G-C36G
 1.54 with sigma of 0.02
 O70C-C69C = O70C-C71C
 1.43 with sigma of 0.02
 O102-O15
 2.4 with sigma of 0.02
 O102-O1F
 2.4 with sigma of 0.02
 O11D-C10D
 1.43 with sigma of 0.02
 O113-O111
 2.4 with sigma of 0.02
 O113-O112
 2.4 with sigma of 0.02
 S98G-O1 = S98G-O100 = S98G-O99G
 1.45 with sigma of 0.02
 O17B-C16B
 1.43 with sigma of 0.02
 N13D-C12D
 3.1 with sigma of 0.02
 O1H-O1I
 2.4 with sigma of 0.02
 O1H-O1G
 2.4 with sigma of 0.02
 O1G-O1I
 2.4 with sigma of 0.02
 N53B-C51B
 1.47 with sigma of 0.02
 O167-C91E
 2.4 with sigma of 0.02
 C68F-O70F
 2.4 with sigma of 0.02
 C12C-O11C
 1.43 with sigma of 0.02
 C34H-O40H
 2.35 with sigma of 0.02
 N41H-O40H
 2.28 with sigma of 0.02
 C93B-N1
 2.38 with sigma of 0.02
 C100-C16
 2.5 with sigma of 0.02
 N53A-C51A
 1.47 with sigma of 0.02
 O52A-C51A
 1.23 with sigma of 0.02
 O99A-O98A
 2.4 with sigma of 0.02
 O99A-O97A
 2.4 with sigma of 0.02
 O97A-O98A
 2.4 with sigma of 0.02
 C95A-O97A
 2.52 with sigma of 0.02
 C10F-C12F
 2.4 with sigma of 0.02
 O1J-O1K
 2.4 with sigma of 0.02
 C34C-C33C
 1.54 with sigma of 0.02
 O32C-C34C
 2.4 with sigma of 0.02
 O91C-C90C
 1.23 with sigma of 0.02
 N92C-O91C
 2.3 with sigma of 0.02
 O1J-O1L
 2.4 with sigma of 0.02
 O1L-O1K
 2.4 with sigma of 0.02
 C10-O1J
 2.52 with sigma of 0.02
 O1L-C10
 2.52 with sigma of 0.02
 C10-O1K
 2.52 with sigma of 0.02
 C93B-C100
 1.52 with sigma of 0.02
 C54B-N53B
 1.47 with sigma of 0.02
 N53B-C59B
 2.48 with sigma of 0.02
 C47H-C49H
 2.4 with sigma of 0.02
 C71C-C72C
 1.54 with sigma of 0.02
 O70C-C72C
 2.4 with sigma of 0.02
 S113-C1C
 1.83 with sigma of 0.02
 O49B-C50B
 1.43 with sigma of 0.02
 N87G-C85G
 1.47 with sigma of 0.02
 O104-C103
 1.23 with sigma of 0.02
 C65A-C50B
 3.1 with sigma of 0.02
 C2D-C1N
 1.54 with sigma of 0.02
 N4D-C2D
 1.47 with sigma of 0.02
 C90D-C93D
 2.55 with sigma of 0.02
 O56C-C55C
 1.23 with sigma of 0.02
 N57C-C55C
 1.47 with sigma of 0.02
 C63C-C65C
 2.4 with sigma of 0.02
 O64C-C63C = O64C-C65C
 1.43 with sigma of 0.02
 O62G-C61G
 1.43 with sigma of 0.02
 O40F-C39F
 1.23 with sigma of 0.02
 N41F-C39F
 1.47 with sigma of 0.02
 N41F-C42F
 1.47 with sigma of 0.02
 N4F-C5F
 1.37 with sigma of 0.02
 N4F-C2Y
 1.47 with sigma of 0.02
 O66B-C64B
 2.4 with sigma of 0.02
 C80B-C82B
 2.4 with sigma of 0.02
 N4D-C1N
 2.48 with sigma of 0.02
 O64A-C60A
 1.43 with sigma of 0.02
 C9D-O11D
 2.4 with sigma of 0.02
 O28G-C29G
 1.43 with sigma of 0.02
 O28G-C27G = O28G-C29G
 1.43 with sigma of 0.02
 N37C-C35C = N21G-C19G
 1.37 with sigma of 0.02
 N21G-C22G = N21G-C19G
 1.43 with sigma of 0.02
 N21G-C23G
 2.48 with sigma of 0.02
 C29G-N21G
 2.62 with sigma of 0.02
 C10H-N4H
 2.48 with sigma of 0.02
 N4H-C6H
 2.48 with sigma of 0.02
 C47C-O56C
 2.4 with sigma of 0.02
 C43C-C45C
 2.3 with sigma of 0.02
 O44C-C45C = O44C-C43C
 1.43 with sigma of 0.02
 O50C-C51C = O50C-C49C
 1.43 with sigma of 0.02
 N46C-C45C
 2.6 with sigma of 0.02
 O88D-C87D = O88D-C89D
 1.43 with sigma of 0.02
 C87D-C89D
 2.4 with sigma of 0.02
 O17A-C16A
 1.43 with sigma of 0.02
 N4C-C2W
 2.48 with sigma of 0.02
 N4G-C5G = N4G-C34
 1.47 with sigma of 0.02
 C35-C34
 1.54 with sigma of 0.02
 N111-C119
 2.48 with sigma of 0.02
 O3G-C34
 1.23 with sigma of 0.02
 N4H-C36
 1.47 with sigma of 0.02
 C36-C37
 1.52 with sigma of 0.02
 C14E-O19E
 2.4 with sigma of 0.02
 C24E-O34E
 2.4 with sigma of 0.02
 O50E-C49E
 1.43 with sigma of 0.02
 N4H-O3H
 2.25 with sigma of 0.02
 O3H-C37
 2.4 with sigma of 0.02
 C36-O3H
 1.23 with sigma of 0.02
 N36B-O35B
 2.25 with sigma of 0.02
 N24H-C22H
 1.47 with sigma of 0.02
 C14H-O23H
 2.4 with sigma of 0.02
 C82H-O84H
 2.4 with sigma of 0.02
 C78H-O84H
 2.4 with sigma of 0.02
 O11G-C10G
 1.43 with sigma of 0.02
 O84F-C83F
 1.43 with sigma of 0.02
 C41E-O50E
 2.4 with sigma of 0.02
 O83G-C82G = O83G-C84G
 1.43 with sigma of 0.02
 C5G-O11G
 2.4 with sigma of 0.02
 C14A-O19A
 2.4 with sigma of 0.02
 O3-O117
 2.4 with sigma of 0.02
 O4-O3
 2.4 with sigma of 0.02
 O4-O117
 2.4 with sigma of 0.02
 O56A-C57A
 1.43 with sigma of 0.02
 C48B-C50B
 2.5 with sigma of 0.02
 C72C-C71C
 1.54 with sigma of 0.02
 O74C-C72C = O73C-C72C
 1.25 with sigma of 0.02
 C71C-O74C
 2.35 with sigma of 0.02
 C71C-O73C
 2.35 with sigma of 0.02
 O74C-O73C
 2.18 with sigma of 0.02
 O11E-C12E
 1.43 with sigma of 0.02
 N4B-C5B
 1.47 with sigma of 0.02
 C10B-N4B
 2.48 with sigma of 0.02
 C6B-N4B
 2.48 with sigma of 0.02
 C2X-N4B
 2.48 with sigma of 0.02
 N4B-C33
 1.47 with sigma of 0.02
 C2X-C33
 1.54 with sigma of 0.02
 C33-O3B
 1.23 with sigma of 0.02
 N21G-C29G
 2.7 with sigma of 0.02
 O20G-C14G
 2.4 with sigma of 0.02
 N53B-O52B
 2.3 with sigma of 0.02
 O52B-C46B
 2.4 with sigma of 0.02
 C2P-N2
 2.48 with sigma of 0.02
 C30H-C32H
 2.4 with sigma of 0.02
 N116-C124
 2.48 with sigma of 0.02
 C124-N116
 2.48 with sigma of 0.02
 C118-C124
 2.5 with sigma of 0.02
 C1U-C124
 1.5 with sigma of 0.02
 C43E-C45E
 2.4 with sigma of 0.02
 C24E-C85F
 2.6 with sigma of 0.02
 C85F-C83F
 2.45 with sigma of 0.02
 C23E-C85F
 2.65 with sigma of 0.02
 C63F-C65F
 2.4 with sigma of 0.02
 C5C-N4C
 1.47 with sigma of 0.02
 C18C-C14C
 1.52 with sigma of 0.02
 C14C-O19C
 2.4 with sigma of 0.02
 C14C-N20C
 2.4 with sigma of 0.02
 C15C-O19C
 2.9 with sigma of 0.02
 O11C-C10C
 1.43 with sigma of 0.02
 C12C-C10C
 2.4 with sigma of 0.02
 C9C-O11C
 2.44 with sigma of 0.02
 C5C-C2V
 2.5 with sigma of 0.02
 O88C-C89C = O17C-C16C
 1.43 with sigma of 0.02
 C8C-O17C = C15C-O17C
 2.4 with sigma of 0.02
 C19G-C14G
 1.52 with sigma of 0.02
 C86F-C81F
 1.52 with sigma of 0.02
 C112-C119
 1.52 with sigma of 0.02
 O31H-C32H
 1.43 with sigma of 0.02
 C2M-C120
 1.52 with sigma of 0.02
 O125-C124 = O126-C124
 1.23 with sigma of 0.02
 O21H-O20H
 2.2 with sigma of 0.02
 O17H-C16H = O17H-C18H
 1.43 with sigma of 0.02
 C19H-C18H
 1.52 with sigma of 0.02
 C19H-O17H
 2.4 with sigma of 0.02
 O21H-C19H = O20H-C19H
 1.32 with sigma of 0.02
 O40D-C39D
 1.23 with sigma of 0.02
 N41D-C39D
 1.47 with sigma of 0.02
 C30D-C32D
 2.4 with sigma of 0.02
 O37D-C36D = O37D-C38D
 1.43 with sigma of 0.02
 C22D-C25D
 2.5 with sigma of 0.02
 O31D-C30D = O31D-C32D
 1.43 with sigma of 0.02
 N24D-C25D
 1.47 with sigma of 0.02
 C34D-O40D
 2.4 with sigma of 0.02
 C34D-C39D
 1.52 with sigma of 0.02
 C16G-C18G
 2.4 with sigma of 0.02
 C81F-O87F
 2.4 with sigma of 0.02
 N24H-C25H
 1.47 with sigma of 0.02
 O23H-C22H
 1.23 with sigma of 0.02
 C22H-C14H
 1.52 with sigma of 0.02
 O37H-C36H
 1.43 with sigma of 0.02
 C35H-O37H
 2.4 with sigma of 0.02
 O17F-C16F = O17F-C18F
 1.43 with sigma of 0.02
 C8F-O17F
 2.35 with sigma of 0.02
 O1AA-O0AA
 2.4 with sigma of 0.02
 O3AA-O0AA
 2.4 with sigma of 0.02
 O3AA-O1AA
 2.4 with sigma of 0.02
 C116-O3AA = C116-O1AA = C116-O0AA
 2.52 with sigma of 0.02
 O2AA-O4AA = O2AA-O368 = O4AA-O368
 2.4 with sigma of 0.02
 C15-O4AA = C15-O2AA = C15-O368
 2.52 with sigma of 0.02
 O17C-C348
 1.43 with sigma of 0.02
 C16C-C348
 2.4 with sigma of 0.02
 C47C-C55C
 1.52 with sigma of 0.02
 C77E-N76E = C77E-C78E = C77E-C81E
 1.52 with sigma of 0.02
 C59B-C61B
 2.4 with sigma of 0.02
 O60B-C59B = O60B-C61B
 1.43 with sigma of 0.02
 C79E-C190
 2.4 with sigma of 0.02
 O80E-C190
 1.43 with sigma of 0.02
 C36F-C35F
 1.54 with sigma of 0.02
 O84H-C0AA
 1.43 with sigma of 0.02
 C83H-C0AA
 2.4 with sigma of 0.02
 C63B-O69B
 2.4 with sigma of 0.02
 N84D-C90D
 2.48 with sigma of 0.02
 N88F-C86F
 1.47 with sigma of 0.02
 N88F-C81F
 2.4 with sigma of 0.02
 O87F-N88F
 2.3 with sigma of 0.02
 O64F-C63F
 1.43 with sigma of 0.02
 C90D-C85D
 1.52 with sigma of 0.02
 C91E-C98E
 1.52 with sigma of 0.04
 C33G-C35G
 2.4 with sigma of 0.04
 N77D-C75D
 1.47 with sigma of 0.02
 O76D-C75D
 1.23 with sigma of 0.02
 S99F-O1F = S99F-O15
 1.45 with sigma of 0.02
 S99F-C98F
 1.75 with sigma of 0.02
 S94E-C93E
 1.75 with sigma of 0.02
 S110-O113 = S110-O112 = S110-O111
 1.45 with sigma of 0.02
 S110-C2F
 1.75 with sigma of 0.02
 C1I-S117
 2.8 with sigma of 0.02
 C115-S117
 2.8 with sigma of 0.02
 S117-C116
 1.75 with sigma of 0.02
 S117-O0AA = S117-O1AA = S117-O3AA
 1.45 with sigma of 0.02
 C14-S1
 2.8 with sigma of 0.02
 S1-C97D
 2.8 with sigma of 0.02
 S1-O2AA = S1-O4AA = S1-O368
 1.45 with sigma of 0.02
 S1-C15
 1.75 with sigma of 0.02
 S115-C114
 1.75 with sigma of 0.02
 C1S-S120
 2.75 with sigma of 0.02
 S98H-C97H
 1.75 with sigma of 0.02
 C9-S3
 2.8 with sigma of 0.02
 S3-C6
 2.8 with sigma of 0.02
 S3-O1J = S3-O1L = S3-O1K
 1.45 with sigma of 0.02
 S3-C10
 1.83 with sigma of 0.02
 O99A-S96A = O97A-S96A = O98A-S96A
 1.45 with sigma of 0.02
 S96A-C95A
 1.75 with sigma of 0.02
 S2-O1I = S2-O1G = S2-O1H
 1.45 with sigma of 0.02
 C90D-N84D
 2.48 with sigma of 0.02
 O88C-C87C = O68D-C67D
 1.43 with sigma of 0.02
 C73D-O74D
 1.43 with sigma of 0.02
 C75D-N70D
 2.48 with sigma of 0.02
 C63D-N61D
 2.48 with sigma of 0.02
 C62D-O68D
 2.44 with sigma of 0.02
 N77D-C71D
 2.48 with sigma of 0.02
 C75D-C71D
 1.5 with sigma of 0.04
 C72D-C75D
 2.5 with sigma of 0.02
 C1X-C1D
 2.5 with sigma of 0.02
 N102-C1D = N102-C1X
 1.38 with sigma of 0.02
 C23-C117
 1.52 with sigma of 0.02
 C23-O6
 2.4 with sigma of 0.02
 C23-O118
 2.4 with sigma of 0.02
 S2-C21
 2.8 with sigma of 0.02
 C24-S2
 2.8 with sigma of 0.02
 S2-C25
 1.75 with sigma of 0.02
 C117-C24
 2.5 with sigma of 0.02
 C18A-C21A
 2.5 with sigma of 0.02
 N36A-C30A
 2.48 with sigma of 0.02
 C34A-C30A
 1.52 with sigma of 0.02
 O27A-C26A
 1.43 with sigma of 0.02
 O33A-C32A
 1.43 with sigma of 0.02
 C31A-O33A
 2.35 with sigma of 0.02
 C24A-O33A
 2.35 with sigma of 0.02
 N36A-C37A
 1.47 with sigma of 0.02
 C37A-C34A
 2.48 with sigma of 0.02
 C90D-C86D
 2.5 with sigma of 0.02
 C82G-C84G
 2.4 with sigma of 0.02
 N20E-C21E
 1.47 with sigma of 0.02
 O5AA-C66A \\sim O67A-C66A
 with sigma of 0.02
 O32C-C31C \\sim O32C-C33C
 with sigma of 0.02
 O13-C2R \\sim O116-C2R
 with sigma of 0.02
 S113-O115 \\sim S113-O114 \\sim S113-O16
 with sigma of 0.02
 C86D-O88D \\sim C82D-O88D
 with sigma of 0.02
 S116-C2K \\sim S116-C2N
 with sigma of 0.02
 S116-O8 \\sim S116-O2 \\sim S116-O119
 with sigma of 0.02
 S94E-O97E \\sim S94E-O95E \\sim S94E-O96E
 with sigma of 0.02
 S115-O3 \\sim S115-O117 \\sim S115-O4
 with sigma of 0.02
 S98G-O100 \\sim S98G-O99G \\sim S98G-O1
 with sigma of 0.02
 S103-O106 \\sim S103-O105 \\sim S103-O5
 with sigma of 0.02
 S120-O18 \\sim S120-O122 \\sim S120-O123
 with sigma of 0.02
 S96B-O99B \\sim S96B-O97B \\sim S96B-O98B
 with sigma of 0.02
 S98H-O7 \\sim S98H-O10 \\sim S98H-O99H
 with sigma of 0.02
3. Restrained planarity
 O116, N106, C2C, C2E, O13, C2R
 with sigma of 0.1
 C66A, C65A, O5AA, O67A
 with sigma of 0.1
 C39H, N33H, C34H, C35H
 with sigma of 0.1
 C22D, N13D, C14D, C15D
 with sigma of 0.1
 N99D, C13, C14, C1M
 with sigma of 0.1
 C26B, C21B, C22B, N20B
 with sigma of 0.1
 C97C, C98C, N99C, C11, C101, C12, C1W
 with sigma of 0.1
 O34E, C24E, C25E, N29E, C30E, C31E, C32E
 with sigma of 0.1
 N77D, C78D, C79D, C80D, C81D, C82D, C83D
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7, N4
 with sigma of 0.1
 C45H, C46H, N50H, C51H, C52H, C53H, C55H
 with sigma of 0.1
 C70E, C71E, C72E, C73E, C74E, C75E, N69E
 with sigma of 0.1
 O3E, N4E, C2Q, C2S
 with sigma of 0.1
 C10G, C5G, C6G, C7G, C8G, C9G, O11G
 with sigma of 0.1
 N113, C1K, C115, C2T
 with sigma of 0.1
 O579, C33B, O646, C31
 with sigma of 0.1
 C34B, N29B, C30B, C31B
 with sigma of 0.1
 C26C, C21C, C25C, O27C
 with sigma of 0.1
 C61G, C56G, C57G, N55G
 with sigma of 0.1
 N62E, C63E, C64E, C67E
 with sigma of 0.1
 N113, C1K, C115, C2T, O19, O1A
 with sigma of 0.1
 C8B, C9B, N13B, C14B, C15B, C16B, C18B
 with sigma of 0.1
 O11F, C10F, C5F, C6F, C7F, C8F, C9F
 with sigma of 0.1
 C19F, C8F, C9F, N13F, C14F, C15F, C16F
 with sigma of 0.1
 C25G, C26G, N30G, C31G, C32G, C33G, O34G
 with sigma of 0.1
 O23D, N24D, C22D, N13D, C14D, C15D
 with sigma of 0.1
 O68G, C59G, C60G, N64G, C65G, C66G, C67G
 with sigma of 0.1
 C120, C2M, O1B, O1C
 with sigma of 0.1
 C35F, C36F, O38F, O37F
 with sigma of 0.1
 N70A, C71A, C72A, C73A, C74A, C75A, C76A
 with sigma of 0.1
 O81A, C75A, C76A, N77A, C78A, C79A, C80A
 with sigma of 0.1
 C43G, C44G, N48G, C49G, C50G, C51G, C53G
 with sigma of 0.1
 O52G, C43G, C44G, N48G, C49G, C50G
 with sigma of 0.1
 C77G, C78G, N79G, C80G, C81G, C82G, C85G
 with sigma of 0.1
 C8E, C9E, N13E, C14E, C15E, C16E
 with sigma of 0.1
 O108, N109, C11, C1W
 with sigma of 0.1
 O84F, C78F, C79F, N80F, C81F, C82F, C83F
 with sigma of 0.1
 N77C, C78C, C79C, C80C, C81C, C82C, C83C
 with sigma of 0.1
 N13B, C14B, C15B, C18B, N20B, O19B
 with sigma of 0.1
 N70A, C62A, C68A, O69A
 with sigma of 0.1
 C37G, N30G, C31G, C32G, N39G, O38G
 with sigma of 0.1
 C27F, C22F, C23F, C19F, N21F, N13F, C14F, C15F
 with sigma of 0.1
 C14E, N20E, C18E, O19E
 with sigma of 0.1
 O70C, C61C, C62C, N66C, C67C, C68C, C69C
 with sigma of 0.1
 C63F, C58F, C59F, C60F, C61F, C62F, N57F
 with sigma of 0.1
 C74E, C75E, N76E, C77E, C78E, C79E, O80E
 with sigma of 0.1
 C45H, C46H, N50H, C51H, C52H, C53H, O54H
 with sigma of 0.1
 N006, N092, C236, C456, C08A
 with sigma of 0.1
 N043, C142, N318, C01G, C2U
 with sigma of 0.1
 C1, N3, C1B, C111, O9, O12
 with sigma of 0.1
 C14A, N20A, O19A, C18A
 with sigma of 0.1
 C19F, N21F, C14F, O20F
 with sigma of 0.1
 C26C, C21C, C22C, N20C, C18C
 with sigma of 0.1
 N88F, C86F, O87F, N80F, C81F, C82F
 with sigma of 0.1
 N46E, C47E, C48E, O52E, N53E, C51E
 with sigma of 0.1
 N99D, C13, C14, C1M, N6, O17
 with sigma of 0.1
 N4A, C2Z, O3A, C30
 with sigma of 0.1
 N102, C1D, O11, C93A
 with sigma of 0.1
 O48F, C47F, C42F, C46F
 with sigma of 0.1
 C63E, N69E, O68E, C67E
 with sigma of 0.1
 N92C, C93C, C94C, C95C, C96C, C97C, C98C
 with sigma of 0.1
 N92C, O91C, N84C, C85C, C86C, C90C
 with sigma of 0.1
 C57E, C58E, N62E, C63E, C64E, C65E, O66E
 with sigma of 0.1
 N73H, C71H, C67H, O72H
 with sigma of 0.1
 O43B, C42B, C37B, C38B, C39B, C40B, C41B
 with sigma of 0.1
 O36E, N37E, C30E, C35E
 with sigma of 0.1
 O86H, C81H, N87H, C85H
 with sigma of 0.1
 C45F, C46F, N50F, C51F, C52F, C53F, O54F
 with sigma of 0.1
 N71, C4HA, N25, C3EA, C9LA
 with sigma of 0.1
 O20D, C19D, O21D, C18D
 with sigma of 0.1
 C10B, C5B, C6B, C7B, C8B, C9B, O11B
 with sigma of 0.1
 O56A, C55A, C54A, C322, C375, C59A, C58A
 with sigma of 0.1
 O64H, C63H, C58H, C59H, C60H, C61H, C62H
 with sigma of 0.1
 O17D, C8D, C9D, N13D, C14D, C15D, C16D
 with sigma of 0.1
 O11D, C10D, C5D, C9D
 with sigma of 0.1
 N41H, O40H, C39H, C34H
 with sigma of 0.1
 C59A, C58A, N63A, C62A, C61A, C60A, O64A
 with sigma of 0.1
 C46A, C51A, N53A, O52A
 with sigma of 0.1
 O56F, C55F, C51F, N57F
 with sigma of 0.1
 C27G, C22G, C26G, O28G
 with sigma of 0.1
 C95G, N104, C102, O1D
 with sigma of 0.1
 C89E, C84E, C85E, N83E
 with sigma of 0.1
 O91D, C90D, C85D, N92D
 with sigma of 0.1
 O101, C100, N1, C93B
 with sigma of 0.1
 O121, N111, C112, C113, C119, O120
 with sigma of 0.1
 C51C, C52C, O53C, O54C
 with sigma of 0.1
 C78H, C82H, C83H, O84H
 with sigma of 0.1
 N4D, C1N, C2D, O3D, C10D, C5D, C6D
 with sigma of 0.1
 N4F, O11F, C10F, C5F, C6F, C2Y, O3F, C32
 with sigma of 0.1
 C19G, C27G, C22G, C23G, N21G, N13G, C14G, C15G, O20G
 with sigma of 0.1
 C10H, C5H, C6H, N4H
 with sigma of 0.1
 O44C, C43C, C38C, C42C
 with sigma of 0.1
 C8A, C15A, C16A, O17A
 with sigma of 0.1
 N4C, O3C, C2V, C2W
 with sigma of 0.1
 C10G, C5G, C6G, N4G
 with sigma of 0.1
 N4G, C34, C35, O3G
 with sigma of 0.1
 C82C, C86C, C87C, O88C
 with sigma of 0.1
 N4H, C36, C37, O3H
 with sigma of 0.1
 C42B, C37B, C38B, N36B, O35B, C34B
 with sigma of 0.1
 C10H, C5H, C6H, N4H, C36, C37, O3H
 with sigma of 0.1
 N41F, O40F, N30F, C31F, C32F, C39F
 with sigma of 0.1
 C105, C106, C110, N104
 with sigma of 0.1
 C8B, C15B, C16B, O17B
 with sigma of 0.1
 C71C, C72C, O74C, O73C
 with sigma of 0.1
 N2, C8, C9, O14, C2P, O1E
 with sigma of 0.1
 C46B, O52B, C51B, N53B
 with sigma of 0.1
 O3B, N4B, C2X, C33
 with sigma of 0.1
 N88F, C89F, C90F, C94F
 with sigma of 0.1
 C8G, C15G, C16G, O17G
 with sigma of 0.1
 N20C, N13C, C14C, C15C, O19C, C18C
 with sigma of 0.1
 C10C, C5C, C6C, N4C, C2V, C2W
 with sigma of 0.1
 C8C, C9C, N13C, C14C, C15C, O17C
 with sigma of 0.1
 O126, O125, N116, C1U, C118, C124
 with sigma of 0.1
 O31D, C30D, C25D, C26D, C27D, C28D, C29D
 with sigma of 0.1
 O37D, C28D, C29D, N33D, C34D, C35D, C36D
 with sigma of 0.1
 C28H, C35H, C36H, O37H
 with sigma of 0.1
 C50B, C169, O205, O267
 with sigma of 0.1
 C8F, C15F, C16F, O17F
 with sigma of 0.1
 C40B, C48B, C47B, O49B
 with sigma of 0.1
 C2N, N112, C2M, O1C, C120, O1B
 with sigma of 0.1
 C93G, C88G, C89G, N87G
 with sigma of 0.1
 C1I, C1J, N113, C1K, C115, C116, S117
 with sigma of 0.1
 S1, C97D, C98D, N99D, C13, C14, C15
 with sigma of 0.1
 C101, C12, C97C, S103
 with sigma of 0.1
 C6, C7, N2, C8, C9, C10, S3
 with sigma of 0.1
 C65D, C66D, N70D, C71D, C72D, C73D
 with sigma of 0.1
 C67D, C62D, C63D, C64D, C65D, C66D, N61D
 with sigma of 0.1
 N77D, C71D, O76D, C75D
 with sigma of 0.1
 C117, N5, C23, C24
 with sigma of 0.1
 S2, C21, C22, N5, C23, C24, C25
 with sigma of 0.1
 O35A, C24A, C25A, N29A, C30A, C31A, C32A, N36A, C34A
 with sigma of 0.1
 C24A, C25A, N29A, C30A, C31A, C32A
 with sigma of 0.1
 C24A, C31A, C32A, O33A
 with sigma of 0.1
 N55G, C53G, O54G, C49G
 with sigma of 0.1
4. Others
 Fixed Sof: O531(0.5) O07C(0.5)
 Fixed Uiso: S1(0.16) C47D(0.16) C92E(0.16) C88E(0.16) C38B(0.16) C86F(0.16)
 C71E(0.16) C74E(0.16) C26C(0.16) C21C(0.16) C30C(0.16) C59F(0.16) C67F(0.16)
 C43E(0.16) C38E(0.16) C39E(0.16) C40E(0.16) C41E(0.16) C42E(0.16) N46E(0.16)
 C47E(0.16) C48E(0.16) C49E(0.16) C59A(0.16) C55E(0.16) C63E(0.16) C43H(0.16)
 C44H(0.16) C19G(0.16) O1(0.16) C1(0.16) C31A(0.16) C24F(0.16) C25F(0.16)
 C2(0.16) C3(0.16) C4(0.16) C5(0.16) C6(0.16) C7(0.16) N2(0.16) C8(0.16)
 C9(0.16) C10(0.16) N30G(0.16) C32G(0.16) C33G(0.16) C90D(0.16) C93D(0.16)
 C94D(0.16) C95D(0.16) C96D(0.16) C97D(0.16) C98D(0.16) C45C(0.16) C10A(0.16)
 C5A(0.21) C8A(0.21) C9A(0.21) N13A(0.21) C14A(0.21) C15A(0.21) C16A(0.21)
 C17(0.16) C1C(0.16) O119(0.16) C72D(0.16) C22B(0.16) C24B(0.16) C26H(0.16)
 C28H(0.21) C29H(0.21) N33H(0.21) C34H(0.21) C35H(0.21) C36H(0.21) O2(0.16)
 C78D(0.16) C79D(0.16) C80D(0.16) C81D(0.16) C82D(0.16) C83D(0.16) C85D(0.16)
 C87D(0.16) C10H(0.16) C5H(0.16) C6H(0.16) S116(0.16) C1E(0.16) C1F(0.16)
 C1G(0.16) C1H(0.16) C1I(0.2) C1J(0.16) N113(0.16) C1K(0.16) C115(0.16)
 C116(0.16) C12H(0.16) C82A(0.16) C6B(0.16) C14B(0.16) O100(0.16) C1M(0.16)
 O76D(0.16) C35F(0.16) N4F(0.16) C1P(0.16) C1V(0.16) N80H(0.16) C82H(0.16)
 O99G(0.16) C28B(0.16) C10G(0.16) C5G(0.16) C6G(0.16) C7G(0.16) C8G(0.16)
 C9G(0.16) N13G(0.16) C14G(0.16) C15G(0.16) C16G(0.16) C12F(0.16) C29G(0.16)
 C10C(0.2) C5C(0.2) C6C(0.2) C7C(0.2) C14C(0.16) C16C(0.16) O11C(0.16)
 O11D(0.16) O8(0.16) C56G(0.16) C81C(0.16) C1X(0.16) C72B(0.16) C76B(0.16)
 C78B(0.16) C26E(0.16) C21E(0.16) C22E(0.16) C23E(0.16) C24E(0.16) C25E(0.16)
 N29E(0.16) C30E(0.16) C31E(0.16) C32E(0.16) O11(0.16) C62H(0.16) C67H(0.16)
 C68H(0.16) C28(0.16) C2E(0.16) C2F(0.16) C91F(0.16) C98F(0.16) C86A(0.16)
 C89A(0.16) C93A(0.16) C94A(0.16) C95A(0.16) C88H(0.16) C89H(0.16) C92H(0.16)
 C19F(0.16) C2H(0.16) C2L(0.16) C44F(0.16) C46F(0.16) C53F(0.16) C93B(0.16)
 C53G(0.16) C76F(0.16) C77F(0.16) C78F(0.16) C82F(0.16) C27D(0.16) C36D(0.2)
 O19A(0.16) C10F(0.16) C7F(0.16) C8F(0.21) C14F(0.16) C15F(0.16) C18A(0.16)
 C79A(0.16) O7RA(0.16) C22D(0.16) C12D(0.16) C10D(0.16) C14D(0.2) O37H(0.16)
 O72H(0.16) O17G(0.16) C71F(0.16) O3B(0.16) S3(0.16) C2P(0.16) C35E(0.16)
 O88C(0.16) O23H(0.16) C65A(0.16) C33E(0.16) C18E(0.16) C2T(0.16) O19(0.16)
 O17F(0.16) O113(0.16) O17E(0.16) S117(0.16) O19B(0.16) O84H(0.16) C2W(0.16)
 C2X(0.16) O19E(0.16) N57F(0.16) O1E(0.16) C2Y(0.16) C85F(0.16) N4H(0.16)
 O88D(0.16) O17C(0.16) C89C(0.16) C2Z(0.16) C30(0.16) O17B(0.16) C33(0.16)
 O33A(0.16) O111(0.16) O1G(0.16) O1H(0.16) C71C(0.16) O1I(0.16) O97A(0.16)
 O1J(0.16) O1L(0.16) C34(0.16) O3G(0.16) O3H(0.16) O74C(0.16) O73C(0.16)
 O0AA(0.16) O1AA(0.16) O4AA(0.16) O368(0.16)
5.a Secondary CH2 refined with riding coordinates:
 C33B(H33A,H33B), C35F(H35A,H35B), C18D(H18A,H18B), C18H(H18C,H18D), C51C(H51A,
 H51B), C55D(H55A,H55C), C65A(H65D,H65E), C50B(H50A,H50B), C71C(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 N006(H006), N57C(H57C), N92C(H92C), N88F(H88F), N043(H043), C89G(H89J),
 C90G(H90G), C91G(H91G), C96G(H96G), C43D(H43D), C44D(H44D), C52D(H52D),
 C92E(H92E), C85E(H85F), C86E(H86E), C87E(H87E), C38B(H38B), C39B(H39B),
 C47B(H47B), N85B(H85B), N092(H092), N41F(H41F), C106(H106), C107(H107),
 C108(H108), C113(H113), N70A(H70A), C71E(H71E), C72E(H72E), C73E(H73E),
 C78E(H78E), C22C(H22C), C23C(H23C), C30C(H30C), C38A(H38A), C39A(H39A),
 C47A(H47A), C39C(H39C), C40C(H40C), C48C(H48C), C59F(H59F), C60F(H60F),
 C68F(H68F), N4D(H4D), N73H(H73H), C142(H142), N104(H10A), N41H(H41H),
 N53A(H53A), N109(H109), C39E(H39E), C40E(H40E), C48E(H48E), C322(H322),
 C375(H375), C61A(H61E), N77D(H77D), N36B(H36B), N73F(H73F), N99E(H99E),
 C55E(H55E), C56E(H56E), C64E(H64E), C43H(H43H), C44H(H44I), C52H(H52H),
 N102(H102), C55B(H55B), C56B(H56B), C64B(H64B), C236(H236), C22A(H22A),
 C23A(H23A), C31A(H31A), N1(H1), N69E(H69E), C23F(H23F), C24F(H24F), C32F(H32F),
  C3(H3), C4(H4), C5(H5), C9(H9), C94C(H94C), C95C(H95C), C96C(H96C),
 C101(H101), N41D(H41D), N318(H318), C23G(H23G), C24G(H24G), C32G(H32K),
 C94D(H94D), C95D(H95D), C96D(H96D), C14(H14), N77C(H77C), C6A(H6A), C7A(H7A),
 C15A(H15A), C104(H104), C17(H17), C18(H18), C111(H111), C63D(H63D), C64D(H64D),
  C72D(H72D), C22B(H22B), C23B(H23B), C31B(H31B), N36A(H36A), N37E(H37E),
 C26H(H26H), C27H(H27H), C35H(H35H), N70B(H70B), N20A(H20A), N37C(H37C),
 N24D(H24D), C79D(H79D), C80D(H80D), C81D(H81D), C86D(H86D), C6H(H6H), C7H(H7H),
  C15H(H15H), C456(H456), C1F(H1F), C1G(H1G), C1H(H1H), C115(H115), N21G(H21G),
 N39G(H39G), C6B(H6B), C7B(H7B), C15B(H15B), C6E(H6E), C7E(H7E), C15E(H15E),
 N20C(H20C), N92D(H92D), N87G(H87G), N4F(H4F), C1P(H1P), C1Q(H1Q), C1R(H1R),
 C118(H118), C75H(H75H), C76H(H76H), C77H(H77H), C82H(H82H), N24H(H24H),
 C6G(H6G), C7G(H7G), C15G(H15G), N4G(H4G), N53E(H53E), N4(H4E), N87H(H87H),
 C01G(H01G), C6C(H6C), C7C(H7C), C15C(H15C), C08A(H08A), C57G(H57G), C58G(H58G),
  C66G(H66G), C79C(H79C), C80C(H80C), C81C(H81C), C86C(H86C), C1Y(H1Y),
 C1Z(H1Z), C20(H20), C24(H24), C72B(H72B), C73B(H73B), C74B(H74B), C79B(H79B),
 C22E(H22E), C23E(H23E), C31E(H31E), C59H(H59H), C60H(H60H), C68H(H68H),
 N57H(H57H), C27(H27), C28(H28), C29(H29), C2E(H2E), C90F(H90F), C91F(H91F),
 C92F(H92F), C97F(H97F), C87A(H87A), C88A(H88A), C89A(H89H), C94A(H94A),
 C89H(H89I), C90H(H90H), C91H(H91H), C96H(H96H), C2H(H2H), C2I(H2I), C2J(H2J),
 C2N(H2N), N105(H105), C41G(H41G), C42G(H42G), C50G(H50G), C43F(H43F),
 C44F(H44H), C52F(H52F), C59C(H59C), C60C(H60C), C68C(H68C), N61D(H61D),
 C87B(H87B), C88B(H88B), C89B(H89D), C94B(H94B), N21F(H21F), N4E(H4EA),
 C75F(H75F), C76F(H76F), C77F(H77F), C82F(H82G), C26D(H26D), C27D(H27D),
 C35D(H35D), C74G(H74G), C75G(H75G), C76G(H76G), C81G(H81G), N20B(H20B),
 C6F(H6F), C7F(H7F), C15F(H15F), C72A(H72A), C73A(H73A), C74A(H74A), C79A(H79A),
  N53B(H53B), C6D(H6D), C7D(H7D), C15D(H15D), N85A(H85A), N83E(H83E), N6(H6),
 N4A(H4A), N198(H198), N71(H71), N55G(H55G), N20E(H20E), N4C(H4C), N4B(H4B),
 C2U(H2U), N57F(H57F), N4H(H4H), C4HA(H4HA), N25(H25), C3EA(H3EA), C9LA(H9LA)
5.c Naphthalene refined as free rotating group:
 C88G(C89G,C90G,C91G,C92G,C93G,N94G,C95G,C96G,C97G), C47D(C42D,C43D,C44D,C45D,
 C46D,N50D,C51D,C52D,C53D), N90E(C91E,C92E,C93E,C88E,C89E,C84E,C85E,C86E,C87E),
 C42B(C37B,C38B,C39B,C40B,C41B,N45B,C46B,C47B,C48B), C105(C106,C107,C108,C109,
 C110,N111,C112,C113,C114), C70E(C71E,C72E,C73E,C74E,C75E,N76E,C77E,C78E,C79E),
 C26C(C21C,C22C,C23C,C24C,C25C,N28C,C29C,C30C,C31C), C42A(C37A,C38A,C39A,C40A,
 C41A,N45A,C46A,C47A,C48A), C43C(C38C,C39C,C40C,C41C,C42C,N46C,C47C,C48C,C49C),
 C63F(C58F,C59F,C60F,C61F,C62F,N66F,C67F,C68F,C69F), C43E(C38E,C39E,C40E,C41E,
 C42E,N46E,C47E,C48E,C49E), C55A(C54A,C322,C375,C59A,C58A,N63A,C62A,C61A,C60A),
 C59E(C54E,C55E,C56E,C57E,C58E,N62E,C63E,C64E,C65E), C47H(C42H,C43H,C44H,C45H,
 C46H,N50H,C51H,C52H,C53H), C59B(C54B,C55B,C56B,C57B,C58B,N62B,C63B,C64B,C65B),
 C26A(C21A,C22A,C23A,C24A,C25A,N29A,C30A,C31A,C32A), C27F(C22F,C23F,C24F,C25F,
 C26F,N30F,C31F,C32F,C33F), C2(C3,C4,C5,C6,C7,N2,C8,C9,C10), C93C(C94C,C95C,
 C96C,C97C,C98C,N99C,C11,C101,C12), C27G(C22G,C23G,C24G,C25G,C26G,N30G,C31G,
 C32G,C33G), C93D(C94D,C95D,C96D,C97D,C98D,N99D,C13,C14,C15), C10A(C5A,C6A,C7A,
 C8A,C9A,N13A,C14A,C15A,C16A), C16(C104,C17,C18,C19,C1A,N3,C1B,C111,C1C),
 C67D(C62D,C63D,C64D,C65D,C66D,N70D,C71D,C72D,C73D), C26B(C21B,C22B,C23B,C24B,
 C25B,N29B,C30B,C31B,C762), C30H(C25H,C26H,C27H,C28H,C29H,N33H,C34H,C35H,C36H),
 C78D(C79D,C80D,C81D,C82D,C83D,N84D,C85D,C86D,C87D), C10H(C5H,C6H,C7H,C8H,C9H,
 N13H,C14H,C15H,C16H), C1E(C1F,C1G,C1H,C1I,C1J,N113,C1K,C115,C116), C10B(C5B,
 C6B,C7B,C8B,C9B,N13B,C14B,C15B,C16B), C10E(C5E,C6E,C7E,C8E,C9E,N13E,C14E,C15E,
 C16E), C1O(C1P,C1Q,C1R,C1S,C1T,N116,C1U,C118,C1V), C74H(C75H,C76H,C77H,C78H,
 C79H,N80H,C81H,C82H,C83H), C10G(C5G,C6G,C7G,C8G,C9G,N13G,C14G,C15G,C16G),
 C10C(C5C,C6C,C7C,C8C,C9C,N13C,C14C,C15C,C16C), C61G(C56G,C57G,C58G,C59G,C60G,
 N64G,C65G,C66G,C67G), C78C(C79C,C80C,C81C,C82C,C83C,N84C,C85C,C86C,C87C),
 C1X(C1Y,C1Z,C20,C21,C22,N5,C23,C24,C25), C71B(C72B,C73B,C74B,C75B,C76B,N77B,
 C78B,C79B,C80B), C26E(C21E,C22E,C23E,C24E,C25E,N29E,C30E,C31E,C32E), C63H(C58H,
 C59H,C60H,C61H,C62H,N66H,C67H,C68H,C69H), C26(C27,C28,C29,C2A,C2B,N106,C2C,C2E,
 C2F), C89F(C90F,C91F,C92F,C93F,C94F,N95F,C96F,C97F,C98F), C86A(C87A,C88A,C89A,
 C90A,C91A,N92A,C93A,C94A,C95A), C88H(C89H,C90H,C91H,C92H,C93H,N94H,C95H,C96H,
 C97H), C2G(C2H,C2I,C2J,C2K,C2L,N112,C2M,C2N,C2O), C45G(C40G,C41G,C42G,C43G,
 C44G,N48G,C49G,C50G,C51G), C47F(C42F,C43F,C44F,C45F,C46F,N50F,C51F,C52F,C53F),
 C63C(C58C,C59C,C60C,C61C,C62C,N66C,C67C,C68C,C69C), C86B(C87B,C88B,C89B,C90B,
 C91B,N92B,C93B,C94B,C95B), C74F(C75F,C76F,C77F,C78F,C79F,N80F,C81F,C82F,C83F),
 C30D(C25D,C26D,C27D,C28D,C29D,N33D,C34D,C35D,C36D), C73G(C74G,C75G,C76G,C77G,
 C78G,N79G,C80G,C81G,C82G), C10F(C5F,C6F,C7F,C8F,C9F,N13F,C14F,C15F,C16F),
 C71A(C72A,C73A,C74A,C75A,C76A,N77A,C78A,C79A,C80A), C10D(C5D,C6D,C7D,C8D,C9D,
 N13D,C14D,C15D,C16D)
5.d Idealised Me refined as rotating group:
 C49H(H49G,H49H,H49I), C61E(H61F,H61G,H61H), C28A(H28D,H28E,H28F), C44B(H44A,
 H44B,H44C), C45C(H45A,H45B,H45C), C12B(H12D,H12E,H12F), C32H(H32H,H32I,H32J),
 C32D(H32A,H32B,H32C), C49F(H49D,H49E,H49F), C12H(H12P,H12Q,H12R), C82A(H82D,
 H82E,H82F), C1N(H1NA,H1NB,H1NC), C45E(H45D,H45E,H45F), C28B(H28A,H28B,H28C),
 C12F(H12M,H12N,H12O), C65H(H65I,H65J,H65K), C29G(H29D,H29E,H29F), C28E(H28G,
 H28H,H28I), C82B(H82A,H82B,H82C), C65F(H65F,H65G,H65H), C61B(H61A,H61B,H61C),
 C63G(H63A,H63B,H63C), C29F(H29A,H29B,H29C), C49D(H49A,H49B,H49C), C4MA(H4MA,
 H4MB,H4MC), C12D(H12G,H12H,H12I), C65C(H65A,H65B,H65C), C2Q(H2QA,H2QB,H2QC),
 C47G(H47C,H47D,H47E), C12G(H12S,H12T,H12U), C44A(H44E,H44F,H44G), C12A(H12J,
 H12K,H12L), C2W(H2WA,H2WB,H2WC), C2X(H2XA,H2XB,H2XC), C85F(H85C,H85D,H85E),
 C89C(H89A,H89B,H89C), C30(H30A,H30B,H30D), C69D(H69A,H69B,H69C), C32(H32D,H32E,
 H32G), C57A(H57A,H57B,H57D), C12C(H12A,H12B,H12C), C89D(H89E,H89F,H89G),
 C35(H35C,H35E,H35F), C12E(H12V,H12W,H12X), C37(H37A,H37B,H37D), C84G(H84A,H84B,
 H84C), C0AA(H0AA,H0AB,H0AC), C190(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S96B S 0.7549(8) 1.1598(7) 0.6672(6) 0.183(7) Uiso 1 1 d D . . . .
S98G S 0.1135(10) 0.8127(9) 0.1338(7) 0.201(8) Uiso 1 1 d D . . . .
S103 S 0.7541(8) 1.0840(7) 0.9388(6) 0.184(7) Uiso 1 1 d D . . . .
N006 N 0.7737(14) 1.0777(13) 0.7786(11) 0.119(13) Uiso 1 1 d D . . . .
H006 H 0.747120 1.065542 0.753441 0.143 Uiso 1 1 calc R . . . .
O20D O 0.1704(14) 0.8767(12) 0.4122(11) 0.142(12) Uiso 1 1 d D . . . .
O86G O 0.2559(18) 0.9361(16) 0.3829(13) 0.185(16) Uiso 1 1 d D . . . .
O121 O 0.0870(12) 0.8802(11) 0.3572(9) 0.114(10) Uiso 1 1 d . . . . .
O56A O 1.0776(12) 1.4310(11) 0.7790(11) 0.129(11) Uiso 1 1 d D . . . .
O126 O 0.7672(13) 0.9968(11) 0.7038(11) 0.152(13) Uiso 1 1 d D . . . .
N57C N 0.6137(15) 0.9307(12) 0.8677(11) 0.114(12) Uiso 1 1 d D . . . .
H57C H 0.592618 0.923820 0.841447 0.137 Uiso 1 1 calc R . . . .
O48H O 0.2993(15) 1.1281(13) 0.3258(11) 0.150(13) Uiso 1 1 d . . . . .
N92C N 0.6622(13) 0.9639(10) 0.7450(10) 0.127(14) Uiso 1 1 d D . . . .
H92C H 0.676834 0.943125 0.753468 0.153 Uiso 1 1 calc R . . . .
S113 S 1.0943(9) 1.0037(8) 0.9013(7) 0.200(8) Uiso 1 1 d D . . . .
C19D C 0.1881(13) 0.8492(12) 0.3938(12) 0.102(15) Uiso 1 1 d D . . . .
O17H O 0.6030(16) 1.0184(19) 0.6050(11) 0.24(2) Uiso 1 1 d D . . . .
O91C O 0.6156(13) 0.9653(13) 0.6814(11) 0.184(16) Uiso 1 1 d D . . . .
O68D O 0.4495(15) 0.7945(13) 0.7960(9) 0.168(14) Uiso 1 1 d D . . . .
N88F N 0.6599(15) 1.3666(13) 1.2164(9) 0.140(15) Uiso 1 1 d D . . . .
H88F H 0.689325 1.358741 1.225153 0.168 Uiso 1 1 calc R . . . .
O43B O 0.9781(13) 1.4086(13) 0.8475(11) 0.149(13) Uiso 1 1 d D . . . .
S115 S -0.0395(9) 1.0206(8) 0.3841(7) 0.204(8) Uiso 1 1 d D . . . .
S1 S 0.4725(7) 0.7084(6) 0.9241(5) 0.160 Uiso 1 1 d D . . . .
O118 O 1.2705(13) 1.6583(12) 0.8824(10) 0.145(12) Uiso 1 1 d D . . . .
O64F O 0.7781(14) 1.4518(14) 1.2810(11) 0.172(14) Uiso 1 1 d D . . . .
O116 O 0.8778(15) 1.7897(13) 1.1128(12) 0.203(18) Uiso 1 1 d D . . . .
N043 N 1.2535(16) 1.6118(15) 0.7761(12) 0.158(17) Uiso 1 1 d D . . . .
H043 H 1.229658 1.622371 0.760816 0.189 Uiso 1 1 calc R . . . .
O56C O 0.6208(13) 0.9580(13) 0.9361(10) 0.150(13) Uiso 1 1 d D . . . .
S2 S 1.1237(10) 1.7792(8) 0.8907(7) 0.239(10) Uiso 1 1 d D . . . .
O44C O 0.4565(13) 0.9071(11) 0.7540(10) 0.147(12) Uiso 1 1 d D . . . .
C88G C 0.1875(9) 0.8886(9) 0.2896(6) 0.134(19) Uiso 1 1 d D . . . .
C89G C 0.2293(9) 0.8700(10) 0.2961(8) 0.112(16) Uiso 1 1 d G . . . .
H89J H 0.255096 0.875528 0.323363 0.135 Uiso 1 1 calc R . . . .
C90G C 0.2335(10) 0.8433(10) 0.2629(9) 0.129(18) Uiso 1 1 d G . . . .
H90G H 0.262086 0.830580 0.267369 0.155 Uiso 1 1 calc R . . . .
C91G C 0.1958(11) 0.8352(9) 0.2231(8) 0.127(18) Uiso 1 1 d G . . . .
H91G H 0.198651 0.816975 0.200332 0.152 Uiso 1 1 calc R . . . .
C92G C 0.1540(9) 0.8538(7) 0.2165(6) 0.14(2) Uiso 1 1 d G . . . .
C93G C 0.1498(8) 0.8805(6) 0.2498(6) 0.139(19) Uiso 1 1 d G . . . .
N94G N 0.1080(9) 0.8992(9) 0.2432(7) 0.137(15) Uiso 1 1 d DG . . . .
C95G C 0.0703(10) 0.8911(11) 0.2034(8) 0.22(3) Uiso 1 1 d DG . . . .
C96G C 0.0745(11) 0.8644(12) 0.1701(7) 0.15(2) Uiso 1 1 d G . . . .
H96G H 0.048709 0.858854 0.142911 0.184 Uiso 1 1 calc R . . . .
C97G C 0.1163(11) 0.8458(10) 0.1767(6) 0.136(18) Uiso 1 1 d G . . . .
S99F S 0.7003(12) 1.4656(9) 1.4029(8) 0.252(11) Uiso 1 1 d D . . . .
O48F O 0.7036(12) 1.5582(11) 1.2232(9) 0.124(11) Uiso 1 1 d D . . . .
O84B O 0.9404(16) 1.2625(14) 0.9127(12) 0.166(14) Uiso 1 1 d D . . . .
C47D C 0.6012(10) 0.7442(10) 0.7609(7) 0.160 Uiso 1 1 d D . . . .
C42D C 0.6299(13) 0.7275(11) 0.7405(7) 0.124(17) Uiso 1 1 d G . . . .
C43D C 0.6776(13) 0.7199(11) 0.7624(9) 0.16(2) Uiso 1 1 d G . . . .
H43D H 0.697196 0.708512 0.748437 0.196 Uiso 1 1 calc R . . . .
C44D C 0.6966(10) 0.7289(10) 0.8047(9) 0.133(18) Uiso 1 1 d G . . . .
H44D H 0.729157 0.723643 0.819603 0.160 Uiso 1 1 calc R . . . .
C45D C 0.6679(8) 0.7455(7) 0.8251(7) 0.118(17) Uiso 1 1 d G . . . .
C46D C 0.6202(8) 0.7531(7) 0.8032(7) 0.132(18) Uiso 1 1 d G . . . .
N50D N 0.5915(9) 0.7698(10) 0.8236(9) 0.153(16) Uiso 1 1 d G . . . .
C51D C 0.6105(12) 0.7788(10) 0.8659(9) 0.124(17) Uiso 1 1 d DG . . . .
C52D C 0.6582(13) 0.7711(10) 0.8878(7) 0.119(17) Uiso 1 1 d G . . . .
H52D H 0.671157 0.777259 0.916656 0.142 Uiso 1 1 calc R . . . .
C53D C 0.6869(10) 0.7545(10) 0.8674(7) 0.127(18) Uiso 1 1 d G . . . .
N90E N 0.9652(9) 1.7310(8) 1.2916(8) 0.122(13) Uiso 1 1 d . . . . .
C91E C 0.9850(12) 1.7609(9) 1.3316(9) 0.15(2) Uiso 1 1 d DG . . . .
C92E C 1.0274(12) 1.7565(10) 1.3634(7) 0.160 Uiso 1 1 d G . . . .
H92E H 1.040929 1.776921 1.390659 0.192 Uiso 1 1 calc R . . . .
C93E C 1.0499(11) 1.7222(10) 1.3552(6) 0.131(18) Uiso 1 1 d DG . . . .
C88E C 1.0301(8) 1.6923(8) 1.3152(6) 0.160 Uiso 1 1 d G . . . .
C89E C 0.9877(7) 1.6968(7) 1.2835(6) 0.18(2) Uiso 1 1 d DG . . . .
C84E C 0.9679(10) 1.6669(9) 1.2435(6) 0.113(16) Uiso 1 1 d DG . . . .
C85E C 0.9905(12) 1.6326(9) 1.2353(7) 0.131(18) Uiso 1 1 d G . . . .
H85F H 0.976926 1.612190 1.208025 0.157 Uiso 1 1 calc R . . . .
C86E C 1.0328(12) 1.6282(9) 1.2671(10) 0.124(17) Uiso 1 1 d G . . . .
H86E H 1.048263 1.604758 1.261492 0.149 Uiso 1 1 calc R . . . .
C87E C 1.0527(10) 1.6581(10) 1.3070(9) 0.15(2) Uiso 1 1 d G . . . .
H87E H 1.081632 1.655043 1.328743 0.177 Uiso 1 1 calc R . . . .
C42B C 0.9442(8) 1.4310(9) 0.8260(6) 0.123(17) Uiso 1 1 d . . . . .
C37B C 0.9413(10) 1.4736(9) 0.8454(7) 0.085(13) Uiso 1 1 d DG . . . .
C38B C 0.9080(12) 1.4947(8) 0.8227(9) 0.160 Uiso 1 1 d G . . . .
H38B H 0.906047 1.523823 0.835965 0.192 Uiso 1 1 calc R . . . .
C39B C 0.8775(12) 1.4732(9) 0.7805(9) 0.19(2) Uiso 1 1 d G . . . .
H39B H 0.854760 1.487639 0.764929 0.223 Uiso 1 1 calc R . . . .
C40B C 0.8804(9) 1.4306(8) 0.7610(7) 1.5(6) Uiso 1 1 d G . . . .
C41B C 0.9137(7) 1.4095(7) 0.7838(6) 0.17(2) Uiso 1 1 d G . . . .
N45B N 0.9166(10) 1.3669(8) 0.7644(8) 0.135(14) Uiso 1 1 d G . . . .
C46B C 0.8861(12) 1.3454(8) 0.7222(8) 0.108(15) Uiso 1 1 d DG . . . .
C47B C 0.8528(11) 1.3665(10) 0.6994(6) 0.120(16) Uiso 1 1 d G . . . .
H47B H 0.831967 1.351838 0.670573 0.143 Uiso 1 1 calc R . . . .
C48B C 0.8499(11) 1.4091(11) 0.7188(7) 0.27(4) Uiso 1 1 d DG . . . .
O44E O 0.8847(15) 1.4796(14) 1.2171(11) 0.158(13) Uiso 1 1 d D . . . .
O103 O 0.5598(16) 1.1057(15) 0.2008(13) 0.159(14) Uiso 1 1 d . . . . .
O54G O 0.2396(18) 0.9270(15) 0.1285(12) 0.194(17) Uiso 1 1 d D . . . .
O101 O 0.8995(13) 1.0687(11) 0.7021(11) 0.127(11) Uiso 1 1 d . . . . .
N85B N 0.9318(13) 1.2139(12) 0.8483(9) 0.112(12) Uiso 1 1 d D . . . .
H85B H 0.950152 1.200702 0.837233 0.134 Uiso 1 1 calc R . . . .
O125 O 0.7715(11) 0.9635(9) 0.6457(9) 0.111(10) Uiso 1 1 d D . . . .
N092 N 0.820(3) 1.117(2) 0.8391(18) 0.35(5) Uiso 1 1 d D . . . .
H092 H 0.831512 1.138298 0.863363 0.422 Uiso 1 1 calc R . . . .
N41F N 0.6595(16) 1.6189(14) 1.1842(10) 0.18(2) Uiso 1 1 d D . . . .
H41F H 0.679764 1.605853 1.175447 0.221 Uiso 1 1 calc R . . . .
C86F C 0.6353(13) 1.3541(10) 1.1720(11) 0.160 Uiso 1 1 d D . . . .
S120 S 0.9126(9) 0.8645(8) 0.6932(6) 0.195(8) Uiso 1 1 d D . . . .
C105 C -0.0135(11) 0.9463(9) 0.2525(7) 0.113(16) Uiso 1 1 d . . . . .
C106 C -0.0472(13) 0.9675(9) 0.2303(7) 0.30(5) Uiso 1 1 d G . . . .
H106 H -0.054076 0.964041 0.202364 0.361 Uiso 1 1 calc R . . . .
C107 C -0.0708(12) 0.9939(9) 0.2491(7) 0.16(2) Uiso 1 1 d G . . . .
H107 H -0.093813 1.008392 0.233914 0.193 Uiso 1 1 calc R . . . .
C108 C -0.0607(11) 0.9990(9) 0.2900(7) 0.23(3) Uiso 1 1 d G . . . .
H108 H -0.076878 1.016966 0.302832 0.271 Uiso 1 1 calc R . . . .
C109 C -0.0271(9) 0.9777(8) 0.3122(7) 0.18(3) Uiso 1 1 d G . . . .
C110 C -0.0035(8) 0.9514(7) 0.2935(6) 0.108(16) Uiso 1 1 d G . . . .
N111 N 0.0302(9) 0.9301(7) 0.3157(6) 0.130(14) Uiso 1 1 d DG . . . .
C112 C 0.0402(11) 0.9352(7) 0.3566(6) 0.20(3) Uiso 1 1 d DG . . . .
C113 C 0.0166(12) 0.9615(10) 0.3754(7) 0.16(2) Uiso 1 1 d G . . . .
H113 H 0.023521 0.965025 0.403337 0.198 Uiso 1 1 calc R . . . .
C114 C -0.0170(11) 0.9828(11) 0.3532(7) 0.17(2) Uiso 1 1 d DG . . . .
O46G O 0.4041(16) 0.9693(14) 0.3131(12) 0.153(13) Uiso 1 1 d . . . . .
N70A N 1.0435(16) 1.5677(16) 0.8311(13) 0.179(19) Uiso 1 1 d D . . . .
H70A H 1.056023 1.544813 0.825373 0.214 Uiso 1 1 calc R . . . .
O82E O 0.9165(14) 1.6247(12) 1.1492(11) 0.145(12) Uiso 1 1 d D . . . .
C70E C 0.7730(12) 1.7251(10) 1.1838(7) 0.15(2) Uiso 1 1 d D . . . .
C71E C 0.7283(13) 1.7393(11) 1.1680(10) 0.160 Uiso 1 1 d G . . . .
H71E H 0.716127 1.755072 1.186067 0.192 Uiso 1 1 calc R . . . .
C72E C 0.7014(11) 1.7304(11) 1.1259(11) 0.15(2) Uiso 1 1 d G . . . .
H72E H 0.670810 1.740067 1.115117 0.183 Uiso 1 1 calc R . . . .
C73E C 0.7191(10) 1.7073(11) 1.0995(8) 0.15(2) Uiso 1 1 d G . . . .
H73E H 0.700722 1.701190 1.070704 0.179 Uiso 1 1 calc R . . . .
C74E C 0.7638(8) 1.6931(8) 1.1153(6) 0.160 Uiso 1 1 d G . . . .
C75E C 0.7907(8) 1.7020(7) 1.1574(6) 0.118(16) Uiso 1 1 d G . . . .
N76E N 0.8354(10) 1.6878(10) 1.1732(6) 0.143(15) Uiso 1 1 d DG . . . .
C77E C 0.8532(10) 1.6647(11) 1.1468(9) 0.17(2) Uiso 1 1 d DG . . . .
C78E C 0.8263(12) 1.6558(11) 1.1047(8) 0.18(2) Uiso 1 1 d DG . . . .
H78E H 0.838407 1.640043 1.086623 0.212 Uiso 1 1 calc R . . . .
C79E C 0.7816(11) 1.6700(10) 1.0889(6) 0.16(2) Uiso 1 1 d DG . . . .
C26C C 0.3107(9) 0.8028(8) 0.5858(8) 0.160 Uiso 1 1 d D . . . .
C21C C 0.2886(11) 0.7752(9) 0.5449(8) 0.160 Uiso 1 1 d DG . . . .
C22C C 0.2438(12) 0.7802(10) 0.5157(7) 0.20(3) Uiso 1 1 d DG . . . .
H22C H 0.228706 0.761404 0.487740 0.243 Uiso 1 1 calc R . . . .
C23C C 0.2211(11) 0.8128(11) 0.5276(6) 0.18(2) Uiso 1 1 d G . . . .
H23C H 0.190507 0.816259 0.507690 0.217 Uiso 1 1 calc R . . . .
C24C C 0.2432(8) 0.8404(8) 0.5686(6) 0.19(3) Uiso 1 1 d G . . . .
C25C C 0.2880(7) 0.8354(7) 0.5977(6) 0.097(14) Uiso 1 1 d G . . . .
N28C N 0.3101(9) 0.8630(9) 0.6386(6) 0.111(12) Uiso 1 1 d G . . . .
C29C C 0.2874(12) 0.8956(9) 0.6505(7) 0.15(2) Uiso 1 1 d DG . . . .
C30C C 0.2426(12) 0.9006(9) 0.6214(9) 0.160 Uiso 1 1 d G . . . .
H30C H 0.227079 0.922838 0.629480 0.192 Uiso 1 1 calc R . . . .
C31C C 0.2205(10) 0.8730(10) 0.5804(8) 0.122(17) Uiso 1 1 d DG . . . .
O64H O 0.4129(16) 1.1019(12) 0.2742(10) 0.166(14) Uiso 1 1 d D . . . .
C42A C 1.1646(13) 1.2917(11) 0.8166(6) 0.26(4) Uiso 1 1 d D . . . .
C37A C 1.1938(14) 1.2660(13) 0.8367(6) 0.15(2) Uiso 1 1 d DG . . . .
C38A C 1.2011(13) 1.2281(12) 0.8142(9) 0.27(4) Uiso 1 1 d G . . . .
H38A H 1.220985 1.210559 0.828001 0.330 Uiso 1 1 calc R . . . .
C39A C 1.1791(12) 1.2158(10) 0.7716(8) 0.15(2) Uiso 1 1 d G . . . .
H39A H 1.184102 1.189879 0.756253 0.182 Uiso 1 1 calc R . . . .
C40A C 1.1500(8) 1.2415(7) 0.7515(6) 0.129(18) Uiso 1 1 d G . . . .
C41A C 1.1427(9) 1.2794(7) 0.7740(6) 0.16(2) Uiso 1 1 d G . . . .
N45A N 1.1136(11) 1.3050(8) 0.7539(8) 0.133(14) Uiso 1 1 d G . . . .
C46A C 1.0917(11) 1.2928(10) 0.7112(9) 0.121(17) Uiso 1 1 d DG . . . .
C47A C 1.0989(11) 1.2548(10) 0.6888(6) 0.112(16) Uiso 1 1 d G . . . .
H47A H 1.083949 1.246434 0.659624 0.135 Uiso 1 1 calc R . . . .
C48A C 1.1281(11) 1.2292(9) 0.7089(6) 0.098(14) Uiso 1 1 d DG . . . .
C43C C 0.4412(9) 0.9364(8) 0.7786(6) 0.108(15) Uiso 1 1 d D . . . .
C38C C 0.3910(9) 0.9421(9) 0.7605(6) 0.119(17) Uiso 1 1 d G . . . .
C39C C 0.3720(8) 0.9673(10) 0.7846(8) 0.120(16) Uiso 1 1 d G . . . .
H39C H 0.337687 0.971211 0.772258 0.144 Uiso 1 1 calc R . . . .
C40C C 0.4033(9) 0.9867(9) 0.8269(8) 0.101(14) Uiso 1 1 d G . . . .
H40C H 0.390300 1.003914 0.843425 0.121 Uiso 1 1 calc R . . . .
C41C C 0.4535(8) 0.9810(6) 0.8451(6) 0.129(18) Uiso 1 1 d G . . . .
C42C C 0.4725(7) 0.9558(6) 0.8209(6) 0.105(15) Uiso 1 1 d G . . . .
N46C N 0.5227(9) 0.9501(9) 0.8390(7) 0.152(16) Uiso 1 1 d DG . . . .
C47C C 0.5539(9) 0.9695(10) 0.8813(7) 0.126(18) Uiso 1 1 d DG . . . .
C48C C 0.5350(10) 0.9946(9) 0.9055(6) 0.089(13) Uiso 1 1 d G . . . .
H48C H 0.556332 1.007925 0.934350 0.107 Uiso 1 1 calc R . . . .
C49C C 0.4847(10) 1.0004(9) 0.8873(6) 0.16(2) Uiso 1 1 d DG . . . .
C63F C 0.8231(10) 1.4662(9) 1.3213(8) 0.099(14) Uiso 1 1 d D . . . .
C58F C 0.8347(12) 1.5048(9) 1.3544(9) 0.126(17) Uiso 1 1 d DG . . . .
C59F C 0.8715(13) 1.5098(9) 1.3937(8) 0.160 Uiso 1 1 d G . . . .
H59F H 0.879473 1.536194 1.416271 0.192 Uiso 1 1 calc R . . . .
C60F C 0.8968(12) 1.4763(10) 1.3998(6) 0.20(3) Uiso 1 1 d G . . . .
H60F H 0.922005 1.479790 1.426647 0.238 Uiso 1 1 calc R . . . .
C61F C 0.8852(9) 1.4378(8) 1.3667(6) 0.17(2) Uiso 1 1 d G . . . .
C62F C 0.8483(7) 1.4327(7) 1.3275(6) 0.15(2) Uiso 1 1 d G . . . .
N66F N 0.8367(10) 1.3942(9) 1.2944(6) 0.116(13) Uiso 1 1 d DG . . . .
C67F C 0.8620(12) 1.3607(9) 1.3005(8) 0.160 Uiso 1 1 d DG . . . .
C68F C 0.8988(12) 1.3657(9) 1.3398(9) 0.135(18) Uiso 1 1 d DG . . . .
H68F H 0.916113 1.342807 1.343992 0.162 Uiso 1 1 calc R . . . .
C69F C 0.9105(12) 1.4043(10) 1.3729(8) 0.20(3) Uiso 1 1 d DG . . . .
O35A O 1.2685(13) 1.2385(12) 0.8953(14) 0.211(18) Uiso 1 1 d D . . . .
O27A O 1.1551(18) 1.3640(16) 0.9759(12) 0.188(16) Uiso 1 1 d D . . . .
O70C O 0.8215(12) 0.8648(12) 0.9343(8) 0.160(13) Uiso 1 1 d D . . . .
O40F O 0.6055(13) 1.6577(11) 1.1732(11) 0.141(12) Uiso 1 1 d D . . . .
O43A O 1.1544(13) 1.3273(10) 0.8419(9) 0.122(10) Uiso 1 1 d D . . . .
C51A C 1.0568(15) 1.3169(15) 0.6871(13) 0.20(3) Uiso 1 1 d D . . . .
N4D N 0.391(3) 0.9903(16) 0.6546(17) 0.25(3) Uiso 1 1 d D . . . .
H4D H 0.421903 0.987350 0.669036 0.304 Uiso 1 1 calc R . . . .
N73H N 0.5859(14) 1.0784(12) 0.3351(9) 0.164(17) Uiso 1 1 d D . . . .
H73H H 0.557415 1.087703 0.328073 0.197 Uiso 1 1 calc R . . . .
O48D O 0.5503(13) 0.7505(11) 0.7402(9) 0.113(10) Uiso 1 1 d . . . . .
C142 C 1.279(2) 1.5869(19) 0.7629(12) 0.24(4) Uiso 1 1 d D . . . .
H142 H 1.273622 1.576344 0.735216 0.288 Uiso 1 1 calc R . . . .
N104 N 0.0236(15) 0.9241(15) 0.2420(10) 0.170(18) Uiso 1 1 d D . . . .
H10A H 0.049250 0.921424 0.262986 0.204 Uiso 1 1 calc R . . . .
N41H N 0.2449(14) 1.1593(12) 0.3704(9) 0.111(12) Uiso 1 1 d D . . . .
H41H H 0.269579 1.146590 0.380873 0.133 Uiso 1 1 calc R . . . .
N53A N 1.0554(19) 1.3557(15) 0.7166(15) 0.170(18) Uiso 1 1 d D . . . .
H53A H 1.069467 1.356719 0.742519 0.204 Uiso 1 1 calc R . . . .
O62G O 0.2257(15) 0.9867(15) 0.2607(10) 0.162(14) Uiso 1 1 d D . . . .
C103 C 0.755(2) 1.3220(16) 1.3402(12) 0.139(19) Uiso 1 1 d D . . . .
O108 O 0.8638(19) 0.9817(16) 0.8935(14) 0.211(18) Uiso 1 1 d D . . . .
N109 N 0.8431(12) 0.9675(11) 0.8234(11) 0.093(11) Uiso 1 1 d D . . . .
H109 H 0.816291 0.967829 0.801739 0.112 Uiso 1 1 calc R . . . .
O60B O 0.9712(12) 1.2592(11) 0.7870(9) 0.117(10) Uiso 1 1 d D . . . .
C43E C 0.9163(11) 1.4533(11) 1.2363(7) 0.160 Uiso 1 1 d D . . . .
C38E C 0.9195(13) 1.4108(11) 1.2171(7) 0.160 Uiso 1 1 d G . . . .
C39E C 0.9522(13) 1.3895(9) 1.2402(9) 0.160 Uiso 1 1 d G . . . .
H39E H 0.954445 1.360479 1.227097 0.192 Uiso 1 1 calc R . . . .
C40E C 0.9817(12) 1.4108(9) 1.2825(9) 0.160 Uiso 1 1 d G . . . .
H40E H 1.004086 1.396236 1.298298 0.192 Uiso 1 1 calc R . . . .
C41E C 0.9785(9) 1.4533(8) 1.3017(7) 0.160 Uiso 1 1 d DG . . . .
C42E C 0.9458(8) 1.4746(8) 1.2786(7) 0.160 Uiso 1 1 d G . . . .
N46E N 0.9425(11) 1.5171(9) 1.2978(10) 0.160 Uiso 1 1 d G . . . .
C47E C 0.9720(12) 1.5383(9) 1.3401(10) 0.160 Uiso 1 1 d DG . . . .
C48E C 1.0047(12) 1.5171(11) 1.3632(8) 0.160 Uiso 1 1 d G . . . .
H48E H 1.024883 1.531569 1.392107 0.192 Uiso 1 1 calc R . . . .
C49E C 1.0080(11) 1.4745(11) 1.3440(7) 0.160 Uiso 1 1 d DG . . . .
C49H C 0.3524(17) 1.158(3) 0.325(2) 0.21(3) Uiso 1 1 d D . . . .
H49G H 0.353447 1.144696 0.299254 0.319 Uiso 1 1 calc GR . . . .
H49H H 0.384054 1.157444 0.348109 0.319 Uiso 1 1 calc GR . . . .
H49I H 0.354689 1.191629 0.328647 0.319 Uiso 1 1 calc GR . . . .
O104 O 0.7942(18) 1.3232(16) 1.3708(14) 0.202(18) Uiso 1 1 d D . . . .
O167 O 0.9703(14) 1.8299(11) 1.3623(11) 0.131(11) Uiso 1 1 d D . . . .
S96A S 1.1623(9) 1.4297(8) 0.6655(7) 0.215(9) Uiso 1 1 d D . . . .
O40D O 0.6602(16) 0.6891(14) 0.6823(11) 0.175(15) Uiso 1 1 d D . . . .
O21D O 0.1701(13) 0.8253(11) 0.3559(11) 0.124(11) Uiso 1 1 d D . . . .
C55A C 1.0422(10) 1.4267(10) 0.7426(11) 0.16(2) Uiso 1 1 d . . . . .
C54A C 1.0339(15) 1.3921(11) 0.7080(14) 0.20(3) Uiso 1 1 d DG . . . .
C322 C 0.9965(17) 1.3883(11) 0.6693(11) 0.21(3) Uiso 1 1 d G . . . .
H322 H 0.990848 1.364636 0.645674 0.256 Uiso 1 1 calc R . . . .
C375 C 0.9672(14) 1.4191(12) 0.6653(8) 0.15(2) Uiso 1 1 d G . . . .
H375 H 0.941586 1.416507 0.638935 0.179 Uiso 1 1 calc R . . . .
C59A C 0.9754(9) 1.4537(9) 0.7000(7) 0.160 Uiso 1 1 d G . . . .
C58A C 1.0129(8) 1.4575(8) 0.7386(7) 0.114(16) Uiso 1 1 d G . . . .
N63A N 1.0211(12) 1.4921(10) 0.7732(8) 0.153(16) Uiso 1 1 d G . . . .
C62A C 0.9918(16) 1.5229(11) 0.7692(11) 0.20(3) Uiso 1 1 d DG . . . .
C61A C 0.9544(15) 1.5191(12) 0.7306(14) 0.24(3) Uiso 1 1 d G . . . .
H61E H 0.934373 1.540181 0.727849 0.287 Uiso 1 1 calc R . . . .
C60A C 0.9462(12) 1.4845(12) 0.6960(11) 0.24(3) Uiso 1 1 d DG . . . .
C119 C 0.0727(12) 0.9036(12) 0.3733(12) 0.075(12) Uiso 1 1 d D . . . .
O56H O 0.2505(15) 1.0725(14) 0.1390(10) 0.174(15) Uiso 1 1 d D . . . .
O28F O 0.7004(14) 1.5197(12) 1.0938(10) 0.139(12) Uiso 1 1 d D . . . .
C102 C 0.0240(15) 0.9074(13) 0.2054(11) 0.21(3) Uiso 1 1 d D . . . .
N77D N 0.2828(15) 0.8001(11) 0.7336(8) 0.174(18) Uiso 1 1 d D . . . .
H77D H 0.300917 0.783094 0.745436 0.208 Uiso 1 1 calc R . . . .
N36B N 0.9748(13) 1.4941(11) 0.8855(9) 0.116(13) Uiso 1 1 d D . . . .
H36B H 0.998926 1.480348 0.894228 0.139 Uiso 1 1 calc R . . . .
N73F N 0.8063(18) 1.3141(16) 1.2268(14) 0.146(16) Uiso 1 1 d D . . . .
H73F H 0.795513 1.338858 1.229012 0.175 Uiso 1 1 calc R . . . .
N99E N 0.9293(14) 1.8025(12) 1.2948(11) 0.116(13) Uiso 1 1 d D . . . .
H99E H 0.926241 1.780647 1.273724 0.139 Uiso 1 1 calc R . . . .
C59E C 0.8890(13) 1.6440(10) 1.3158(9) 0.16(2) Uiso 1 1 d D . . . .
C54E C 0.9211(13) 1.6322(11) 1.3485(11) 0.15(2) Uiso 1 1 d DG . . . .
C55E C 0.9301(12) 1.6546(12) 1.3884(10) 0.160 Uiso 1 1 d G . . . .
H55E H 0.952034 1.646504 1.410752 0.192 Uiso 1 1 calc R . . . .
C56E C 0.9072(12) 1.6889(11) 1.3956(7) 0.18(3) Uiso 1 1 d G . . . .
H56E H 0.913427 1.704275 1.422797 0.219 Uiso 1 1 calc R . . . .
C57E C 0.8752(8) 1.7008(7) 1.3628(6) 0.109(16) Uiso 1 1 d G . . . .
C58E C 0.8661(9) 1.6783(8) 1.3230(6) 0.15(2) Uiso 1 1 d G . . . .
N62E N 0.8341(12) 1.6902(10) 1.2903(6) 0.21(2) Uiso 1 1 d DG . . . .
C63E C 0.8111(11) 1.7245(10) 1.2974(8) 0.160 Uiso 1 1 d DG . . . .
C64E C 0.8202(11) 1.7470(9) 1.3373(9) 0.092(13) Uiso 1 1 d G . . . .
H64E H 0.804547 1.770427 1.342184 0.110 Uiso 1 1 calc R . . . .
C65E C 0.8522(11) 1.7351(9) 1.3700(7) 0.16(2) Uiso 1 1 d DG . . . .
C47H C 0.2554(11) 1.1393(11) 0.3051(7) 0.16(2) Uiso 1 1 d D . . . .
C42H C 0.2276(14) 1.1553(12) 0.3267(7) 0.17(2) Uiso 1 1 d G . . . .
C43H C 0.1797(14) 1.1634(11) 0.3060(9) 0.160 Uiso 1 1 d G . . . .
H43H H 0.160649 1.174269 0.320724 0.192 Uiso 1 1 calc R . . . .
C44H C 0.1597(11) 1.1555(10) 0.2638(9) 0.160 Uiso 1 1 d G . . . .
H44I H 0.127043 1.161083 0.249706 0.192 Uiso 1 1 calc R . . . .
C45H C 0.1876(8) 1.1396(7) 0.2423(7) 0.117(16) Uiso 1 1 d DG . . . .
C46H C 0.2355(8) 1.1315(7) 0.2630(7) 0.110(16) Uiso 1 1 d G . . . .
N50H N 0.2634(9) 1.1156(10) 0.2414(9) 0.168(18) Uiso 1 1 d DG . . . .
C51H C 0.2434(12) 1.1077(10) 0.1992(9) 0.123(17) Uiso 1 1 d DG . . . .
C52H C 0.1956(12) 1.1158(11) 0.1786(7) 0.21(3) Uiso 1 1 d G . . . .
H52H H 0.181917 1.110493 0.149755 0.249 Uiso 1 1 calc R . . . .
C53H C 0.1677(10) 1.1318(11) 0.2001(7) 0.15(2) Uiso 1 1 d DG . . . .
C19G C 0.5557(14) 1.1711(11) 0.5707(10) 0.160 Uiso 1 1 d D . . . .
C83A C 1.2203(15) 1.5377(15) 0.8903(9) 0.102(15) Uiso 1 1 d D . . . .
O72F O 0.8730(14) 1.2968(13) 1.2594(11) 0.144(12) Uiso 1 1 d . . . . .
O31H O 0.3638(15) 1.0917(13) 0.4490(11) 0.155(13) Uiso 1 1 d D . . . .
N102 N 1.1161(16) 1.5999(12) 0.7645(12) 0.153(16) Uiso 1 1 d D . . . .
H102 H 1.149009 1.607566 0.784644 0.184 Uiso 1 1 calc R . . . .
C61E C 0.8276(15) 1.5965(14) 1.2457(12) 0.095(14) Uiso 1 1 d D . . . .
H61F H 0.820437 1.561679 1.239571 0.142 Uiso 1 1 calc GR . . . .
H61G H 0.822706 1.605853 1.220642 0.142 Uiso 1 1 calc GR . . . .
H61H H 0.801511 1.603553 1.256253 0.142 Uiso 1 1 calc GR . . . .
O1 O 0.0911(15) 0.7648(12) 0.1358(12) 0.160 Uiso 1 1 d D . . . .
C59B C 0.9660(11) 1.2311(9) 0.7504(7) 0.139(19) Uiso 1 1 d D . . . .
C54B C 0.9378(11) 1.2440(9) 0.7169(9) 0.134(18) Uiso 1 1 d DG . . . .
C55B C 0.9344(11) 1.2236(11) 0.6783(8) 0.127(17) Uiso 1 1 d G . . . .
H55B H 0.915126 1.232414 0.655413 0.152 Uiso 1 1 calc R . . . .
C56B C 0.9592(12) 1.1902(10) 0.6732(6) 0.18(2) Uiso 1 1 d G . . . .
H56B H 0.956883 1.176196 0.646885 0.212 Uiso 1 1 calc R . . . .
C57B C 0.9874(9) 1.1773(8) 0.7068(6) 0.18(3) Uiso 1 1 d G . . . .
C58B C 0.9908(8) 1.1977(7) 0.7453(6) 0.19(3) Uiso 1 1 d G . . . .
N62B N 1.0190(11) 1.1848(10) 0.7788(6) 0.130(14) Uiso 1 1 d DG . . . .
C63B C 1.0438(11) 1.1514(10) 0.7738(8) 0.15(2) Uiso 1 1 d DG . . . .
C64B C 1.0404(12) 1.1309(10) 0.7352(9) 0.17(2) Uiso 1 1 d DG . . . .
H64B H 1.057351 1.108112 0.731729 0.205 Uiso 1 1 calc R . . . .
C65B C 1.0122(12) 1.1439(10) 0.7017(8) 0.124(17) Uiso 1 1 d DG . . . .
C117 C 1.2499(16) 1.6755(17) 0.9002(16) 0.133(18) Uiso 1 1 d D . . . .
C236 C 0.8171(17) 1.0625(14) 0.7921(14) 0.116(16) Uiso 1 1 d D . . . .
H236 H 0.824410 1.038503 0.776588 0.139 Uiso 1 1 calc R . . . .
C1 C 0.9647(16) 1.0972(13) 0.9194(14) 0.160 Uiso 1 1 d D . . . .
C100 C 0.9013(12) 1.0849(11) 0.7388(12) 0.136(19) Uiso 1 1 d D . . . .
C37G C 0.5601(15) 0.9737(11) 0.3725(9) 0.093(14) Uiso 1 1 d D . . . .
C26A C 1.1840(10) 1.3440(9) 1.0072(8) 0.17(2) Uiso 1 1 d D . . . .
C21A C 1.1866(11) 1.3554(9) 1.0466(9) 0.117(16) Uiso 1 1 d DG . . . .
C22A C 1.2189(11) 1.3399(10) 1.0764(7) 0.134(18) Uiso 1 1 d G . . . .
H22A H 1.220650 1.347694 1.103364 0.160 Uiso 1 1 calc R . . . .
C23A C 1.2487(10) 1.3132(9) 1.0666(6) 0.124(17) Uiso 1 1 d G . . . .
H23A H 1.270767 1.302622 1.086936 0.149 Uiso 1 1 calc R . . . .
C24A C 1.2461(8) 1.3018(7) 1.0271(5) 0.142(19) Uiso 1 1 d DG . . . .
C25A C 1.2138(7) 1.3172(6) 0.9974(6) 0.14(2) Uiso 1 1 d G . . . .
N29A N 1.2113(9) 1.3059(8) 0.9579(6) 0.118(13) Uiso 1 1 d G . . . .
C30A C 1.2410(10) 1.2791(8) 0.9482(6) 0.121(17) Uiso 1 1 d DG . . . .
C31A C 1.2733(10) 1.2637(9) 0.9779(7) 0.160 Uiso 1 1 d DG . . . .
H31A H 1.293687 1.245380 0.971213 0.192 Uiso 1 1 calc R . . . .
C32A C 1.2759(10) 1.2750(9) 1.0174(7) 0.23(3) Uiso 1 1 d DG . . . .
N1 N 0.9236(16) 1.0775(14) 0.7772(12) 0.152(16) Uiso 1 1 d D . . . .
H1 H 0.914667 1.088264 0.796971 0.183 Uiso 1 1 calc R . . . .
C28A C 1.109(2) 1.335(2) 0.9347(16) 0.20(3) Uiso 1 1 d D . . . .
H28D H 1.123123 1.337096 0.913529 0.297 Uiso 1 1 calc GR . . . .
H28E H 1.079464 1.348449 0.929576 0.297 Uiso 1 1 calc GR . . . .
H28F H 1.093718 1.301224 0.933718 0.297 Uiso 1 1 calc GR . . . .
O106 O 0.7047(12) 1.0532(11) 0.9363(12) 0.180(15) Uiso 1 1 d D . . . .
O251 O 0.037(3) 0.682(2) 0.5380(19) 0.27(3) Uiso 1 1 d . . . . .
C75C C 0.780(2) 0.8350(18) 0.7865(12) 0.14(2) Uiso 1 1 d D . . . .
N69E N 0.8012(18) 1.7272(16) 1.2268(10) 0.20(2) Uiso 1 1 d D . . . .
H69E H 0.830611 1.719125 1.232560 0.240 Uiso 1 1 calc R . . . .
O32B O 1.0853(14) 1.6397(12) 1.0567(10) 0.160(13) Uiso 1 1 d D . . . .
C44B C 0.952(2) 1.3632(16) 0.8522(17) 0.15(2) Uiso 1 1 d D . . . .
H44A H 0.936759 1.337180 0.826320 0.227 Uiso 1 1 calc GR . . . .
H44B H 0.920901 1.364610 0.859580 0.227 Uiso 1 1 calc GR . . . .
H44C H 0.978652 1.356583 0.874000 0.227 Uiso 1 1 calc GR . . . .
C27F C 0.6753(9) 1.5406(8) 1.0656(10) 0.17(2) Uiso 1 1 d D . . . .
C22F C 0.6712(11) 1.5211(8) 1.0265(11) 0.27(4) Uiso 1 1 d DG . . . .
C23F C 0.6369(14) 1.5301(10) 0.9929(9) 0.18(3) Uiso 1 1 d G . . . .
H23F H 0.634049 1.516767 0.966258 0.221 Uiso 1 1 calc R . . . .
C24F C 0.6067(13) 1.5585(11) 0.9984(7) 0.160 Uiso 1 1 d G . . . .
H24F H 0.583228 1.564690 0.975381 0.192 Uiso 1 1 calc R . . . .
C25F C 0.6108(9) 1.5780(8) 1.0374(7) 0.160 Uiso 1 1 d G . . . .
C26F C 0.6451(8) 1.5690(7) 1.0710(7) 0.125(18) Uiso 1 1 d G . . . .
N30F N 0.6493(11) 1.5885(10) 1.1100(7) 0.122(13) Uiso 1 1 d G . . . .
C31F C 0.6191(12) 1.6170(10) 1.1154(8) 0.136(19) Uiso 1 1 d G . . . .
C32F C 0.5848(11) 1.6260(9) 1.0818(11) 0.16(2) Uiso 1 1 d G . . . .
H32F H 0.564142 1.645417 1.085530 0.195 Uiso 1 1 calc R . . . .
C33F C 0.5806(10) 1.6065(10) 1.0428(9) 0.17(2) Uiso 1 1 d DG . . . .
C2 C 0.6564(9) 1.1325(10) 0.2753(6) 0.160 Uiso 1 1 d D . . . .
C3 C 0.6677(12) 1.0953(10) 0.2559(6) 0.160 Uiso 1 1 d G . . . .
H3 H 0.644961 1.077663 0.227719 0.192 Uiso 1 1 calc R . . . .
C4 C 0.7122(12) 1.0837(9) 0.2778(8) 0.160 Uiso 1 1 d G . . . .
H4 H 0.719941 1.058251 0.264552 0.192 Uiso 1 1 calc R . . . .
C5 C 0.7454(10) 1.1095(8) 0.3191(8) 0.160 Uiso 1 1 d G . . . .
H5 H 0.775887 1.101588 0.334058 0.192 Uiso 1 1 calc R . . . .
C6 C 0.7341(7) 1.1467(7) 0.3385(6) 0.160 Uiso 1 1 d DG . . . .
C7 C 0.6896(7) 1.1583(7) 0.3166(6) 0.160 Uiso 1 1 d G . . . .
N2 N 0.6783(8) 1.1956(8) 0.3360(7) 0.160 Uiso 1 1 d DG . . . .
C8 C 0.7115(10) 1.2213(8) 0.3773(7) 0.160 Uiso 1 1 d DG . . . .
C9 C 0.7561(10) 1.2098(8) 0.3992(6) 0.160 Uiso 1 1 d DG . . . .
H9 H 0.778782 1.227363 0.427428 0.192 Uiso 1 1 calc R . . . .
C10 C 0.7674(8) 1.1725(9) 0.3798(6) 0.160 Uiso 1 1 d DG . . . .
S110 S 0.7689(10) 1.8798(9) 1.1689(8) 0.233(10) Uiso 1 1 d D . . . .
O27B O 1.146(2) 1.4769(13) 0.9835(12) 0.211(19) Uiso 1 1 d D . . . .
O17D O 0.2704(13) 0.8761(13) 0.4585(10) 0.179(15) Uiso 1 1 d D . . . .
O60D O 0.6035(12) 0.8237(11) 0.9223(10) 0.113(10) Uiso 1 1 d D . . . .
O68E O 0.7635(14) 1.7652(12) 1.2620(10) 0.149(13) Uiso 1 1 d D . . . .
O91D O 0.336(2) 0.6219(16) 0.6751(17) 0.24(2) Uiso 1 1 d D . . . .
O35B O 0.9530(11) 1.5555(10) 0.9084(8) 0.115(10) Uiso 1 1 d D . . . .
O294 O 0.496(3) 1.044(3) 0.113(2) 0.31(3) Uiso 1 1 d . . . . .
C93C C 0.6697(10) 0.9931(8) 0.7793(7) 0.109(16) Uiso 1 1 d D . . . .
C94C C 0.6263(9) 1.0098(10) 0.7734(8) 0.128(18) Uiso 1 1 d G . . . .
H94C H 0.597415 1.000635 0.746675 0.154 Uiso 1 1 calc R . . . .
C95C C 0.6253(10) 1.0397(11) 0.8066(10) 0.15(2) Uiso 1 1 d G . . . .
H95C H 0.595658 1.051053 0.802593 0.184 Uiso 1 1 calc R . . . .
C96C C 0.6676(11) 1.0530(10) 0.8457(9) 0.17(2) Uiso 1 1 d G . . . .
H96C H 0.666905 1.073515 0.868385 0.209 Uiso 1 1 calc R . . . .
C97C C 0.7110(9) 1.0364(7) 0.8516(7) 0.117(16) Uiso 1 1 d G . . . .
C98C C 0.7120(8) 1.0065(6) 0.8183(6) 0.15(2) Uiso 1 1 d G . . . .
N99C N 0.7554(10) 0.9899(8) 0.8242(8) 0.122(13) Uiso 1 1 d G . . . .
C11 C 0.7977(9) 1.0032(10) 0.8633(9) 0.102(15) Uiso 1 1 d DG . . . .
C101 C 0.7967(10) 1.0332(10) 0.8965(8) 0.133(18) Uiso 1 1 d G . . . .
H101 H 0.825601 1.042290 0.923208 0.160 Uiso 1 1 calc R . . . .
C12 C 0.7533(11) 1.0498(9) 0.8906(7) 0.35(6) Uiso 1 1 d G . . . .
N41D N 0.6112(18) 0.7333(16) 0.7022(14) 0.150(16) Uiso 1 1 d D . . . .
H41D H 0.588205 0.748350 0.694775 0.180 Uiso 1 1 calc R . . . .
O27E O 0.7084(15) 1.4016(12) 1.0922(10) 0.149(12) Uiso 1 1 d D . . . .
N318 N 1.313(2) 1.5786(19) 0.7949(18) 0.26(3) Uiso 1 1 d D . . . .
H318 H 1.333319 1.561470 0.793740 0.315 Uiso 1 1 calc R . . . .
C27G C 0.5401(10) 1.0848(10) 0.4754(8) 0.31(5) Uiso 1 1 d D . . . .
C22G C 0.5575(12) 1.1118(10) 0.5159(9) 0.24(3) Uiso 1 1 d DG . . . .
C23G C 0.6059(12) 1.1136(9) 0.5464(7) 0.131(18) Uiso 1 1 d DG . . . .
H23G H 0.617775 1.132094 0.574042 0.157 Uiso 1 1 calc R . . . .
C24G C 0.6369(10) 1.0884(9) 0.5364(6) 0.15(2) Uiso 1 1 d G . . . .
H24G H 0.669961 1.089626 0.557205 0.176 Uiso 1 1 calc R . . . .
C25G C 0.6195(8) 1.0613(7) 0.4959(6) 0.101(14) Uiso 1 1 d G . . . .
C26G C 0.5711(8) 1.0595(7) 0.4654(6) 0.34(6) Uiso 1 1 d G . . . .
N30G N 0.5537(10) 1.0325(10) 0.4249(6) 0.160 Uiso 1 1 d DG . . . .
C31G C 0.5847(12) 1.0073(9) 0.4149(7) 0.122(17) Uiso 1 1 d DG . . . .
C32G C 0.6331(12) 1.0091(9) 0.4454(9) 0.160 Uiso 1 1 d G . . . .
H32K H 0.654275 0.991840 0.438528 0.192 Uiso 1 1 calc R . . . .
C33G C 0.6505(10) 1.0361(10) 0.4859(8) 0.160 Uiso 1 1 d DG . . . .
O50E O 1.0376(16) 1.4466(14) 1.3639(10) 0.183(15) Uiso 1 1 d D . . . .
C90D C 0.3252(13) 0.6558(11) 0.6863(8) 0.160 Uiso 1 1 d D . . . .
O68G O 0.0398(13) 1.0244(11) 0.1339(8) 0.153(13) Uiso 1 1 d D . . . .
O23D O 0.4263(13) 0.8107(11) 0.4739(10) 0.144(12) Uiso 1 1 d D . . . .
C93D C 0.3764(9) 0.6739(9) 0.7646(5) 0.160 Uiso 1 1 d D . . . .
C94D C 0.4110(10) 0.6496(10) 0.7604(5) 0.160 Uiso 1 1 d DG . . . .
H94D H 0.408059 0.635456 0.733898 0.192 Uiso 1 1 calc R . . . .
C95D C 0.4499(10) 0.6461(10) 0.7950(5) 0.160 Uiso 1 1 d G . . . .
H95D H 0.473575 0.629465 0.792159 0.192 Uiso 1 1 calc R . . . .
C96D C 0.4543(8) 0.6668(8) 0.8339(5) 0.160 Uiso 1 1 d G . . . .
H96D H 0.480855 0.664359 0.857519 0.192 Uiso 1 1 calc R . . . .
C97D C 0.4197(6) 0.6911(6) 0.8381(5) 0.160 Uiso 1 1 d DG . . . .
C98D C 0.3807(7) 0.6946(7) 0.8035(5) 0.160 Uiso 1 1 d DG . . . .
N99D N 0.3461(8) 0.7189(8) 0.8077(5) 0.159(17) Uiso 1 1 d DG . . . .
C13 C 0.3505(8) 0.7397(9) 0.8465(5) 0.18(2) Uiso 1 1 d DG . . . .
C14 C 0.3894(8) 0.7361(8) 0.8811(5) 0.15(2) Uiso 1 1 d DG . . . .
H14 H 0.392345 0.750259 0.907656 0.182 Uiso 1 1 calc R . . . .
C15 C 0.4240(7) 0.7118(7) 0.8769(5) 0.14(2) Uiso 1 1 d DG . . . .
O64A O 0.912(2) 1.486(2) 0.6563(13) 0.28(3) Uiso 1 1 d D . . . .
C34B C 0.9803(15) 1.5298(14) 0.9147(10) 0.132(18) Uiso 1 1 d D . . . .
N77C N 0.7514(17) 0.8493(16) 0.7508(9) 0.19(2) Uiso 1 1 d D . . . .
H77C H 0.740498 0.873362 0.756552 0.228 Uiso 1 1 calc R . . . .
C45C C 0.5141(15) 0.9246(19) 0.7640(11) 0.160 Uiso 1 1 d D . . . .
H45A H 0.527012 0.958999 0.765523 0.240 Uiso 1 1 calc GR . . . .
H45B H 0.521098 0.905935 0.742802 0.240 Uiso 1 1 calc GR . . . .
H45C H 0.534341 0.921071 0.790645 0.240 Uiso 1 1 calc GR . . . .
O40H O 0.1964(15) 1.1998(14) 0.3934(11) 0.185(16) Uiso 1 1 d D . . . .
C10A C 0.9911(13) 1.4329(12) 1.0001(8) 0.160 Uiso 1 1 d D . . . .
C5A C 0.9540(12) 1.4567(15) 0.9937(10) 0.210 Uiso 1 1 d DG . . . .
C6A C 0.9653(13) 1.4987(15) 1.0234(12) 0.26(4) Uiso 1 1 d G . . . .
H6A H 0.939945 1.514976 1.019048 0.306 Uiso 1 1 calc R . . . .
C7A C 1.0138(13) 1.5170(11) 1.0596(10) 0.145(19) Uiso 1 1 d G . . . .
H7A H 1.021556 1.545730 1.079915 0.174 Uiso 1 1 calc R . . . .
C8A C 1.0509(11) 1.4932(8) 1.0660(8) 0.210 Uiso 1 1 d G . . . .
C9A C 1.0396(11) 1.4512(9) 1.0362(8) 0.210 Uiso 1 1 d G . . . .
N13A N 1.0767(15) 1.4274(10) 1.0426(11) 0.210 Uiso 1 1 d G . . . .
C14A C 1.1252(14) 1.4457(14) 1.0788(12) 0.210 Uiso 1 1 d DG . . . .
C15A C 1.1365(12) 1.4877(14) 1.1086(10) 0.210 Uiso 1 1 d G . . . .
H15A H 1.169672 1.500194 1.133263 0.252 Uiso 1 1 calc R . . . .
C16A C 1.0994(12) 1.5115(11) 1.1021(8) 0.210 Uiso 1 1 d DG . . . .
C16 C 0.9622(12) 1.0514(11) 0.7840(8) 0.18(2) Uiso 1 1 d D . . . .
C104 C 0.9797(14) 1.0291(12) 0.7570(8) 0.19(3) Uiso 1 1 d G . . . .
H104 H 0.964440 1.027439 0.728830 0.228 Uiso 1 1 calc R . . . .
C17 C 1.0195(14) 1.0091(11) 0.7712(9) 0.160 Uiso 1 1 d G . . . .
H17 H 1.031428 0.993799 0.752702 0.192 Uiso 1 1 calc R . . . .
C18 C 1.0418(12) 1.0115(10) 0.8123(10) 0.15(2) Uiso 1 1 d G . . . .
H18 H 1.069009 0.997797 0.822023 0.176 Uiso 1 1 calc R . . . .
C19 C 1.0243(8) 1.0338(8) 0.8393(8) 0.126(17) Uiso 1 1 d G . . . .
C1A C 0.9846(8) 1.0538(7) 0.8251(7) 0.132(18) Uiso 1 1 d G . . . .
N3 N 0.9671(10) 1.0762(9) 0.8521(9) 0.126(14) Uiso 1 1 d G . . . .
C1B C 0.9894(12) 1.0785(10) 0.8933(8) 0.15(2) Uiso 1 1 d DG . . . .
C111 C 1.0292(13) 1.0586(12) 0.9075(7) 0.25(4) Uiso 1 1 d DG . . . .
H111 H 1.044453 1.060175 0.935649 0.294 Uiso 1 1 calc R . . . .
C1C C 1.0467(11) 1.0362(11) 0.8805(8) 0.160 Uiso 1 1 d DG . . . .
O49B O 0.816(2) 1.4321(18) 0.6967(12) 0.27(3) Uiso 1 1 d D . . . .
O119 O 0.7523(13) 1.0779(11) 1.2057(10) 0.160 Uiso 1 1 d D . . . .
O31D O 0.4988(15) 0.8031(13) 0.6172(12) 0.214(19) Uiso 1 1 d D . . . .
O36E O 0.9226(16) 1.3458(13) 1.1589(12) 0.160(13) Uiso 1 1 d D . . . .
C67D C 0.4586(11) 0.8216(10) 0.8341(8) 0.18(3) Uiso 1 1 d D . . . .
C62D C 0.5042(10) 0.8292(11) 0.8699(9) 0.15(2) Uiso 1 1 d DG . . . .
C63D C 0.5113(10) 0.8575(11) 0.9073(8) 0.15(2) Uiso 1 1 d DG . . . .
H63D H 0.542475 0.862627 0.931768 0.177 Uiso 1 1 calc R . . . .
C64D C 0.4728(11) 0.8782(11) 0.9090(6) 0.17(2) Uiso 1 1 d G . . . .
H64D H 0.477698 0.897525 0.934566 0.200 Uiso 1 1 calc R . . . .
C65D C 0.4272(9) 0.8707(7) 0.8732(6) 0.097(14) Uiso 1 1 d G . . . .
C66D C 0.4201(9) 0.8424(7) 0.8358(6) 0.21(3) Uiso 1 1 d G . . . .
N70D N 0.3745(11) 0.8348(10) 0.8000(6) 0.156(17) Uiso 1 1 d DG . . . .
C71D C 0.3360(10) 0.8556(11) 0.8016(7) 0.18(2) Uiso 1 1 d DG . . . .
C72D C 0.3431(11) 0.8838(11) 0.8391(8) 0.160 Uiso 1 1 d DG . . . .
H72D H 0.316820 0.898006 0.840218 0.192 Uiso 1 1 calc R . . . .
C73D C 0.3887(11) 0.8914(10) 0.8749(7) 0.18(2) Uiso 1 1 d DG . . . .
O99H O 0.3443(14) 1.1412(12) 0.1299(13) 0.193(16) Uiso 1 1 d D . . . .
C26B C 1.1528(9) 1.5215(8) 1.0079(7) 0.117(16) Uiso 1 1 d D . . . .
C21B C 1.2003(9) 1.5405(11) 1.0448(8) 0.126(17) Uiso 1 1 d DG . . . .
C22B C 1.2088(10) 1.5813(11) 1.0745(7) 0.160 Uiso 1 1 d G . . . .
H22B H 1.241206 1.594288 1.099755 0.192 Uiso 1 1 calc R . . . .
C23B C 1.1698(11) 1.6032(10) 1.0674(7) 0.33(5) Uiso 1 1 d G . . . .
H23B H 1.175545 1.631055 1.087721 0.393 Uiso 1 1 calc R . . . .
C24B C 1.1223(9) 1.5842(7) 1.0305(6) 0.160 Uiso 1 1 d DG . . . .
C25B C 1.1138(8) 1.5434(6) 1.0008(6) 0.103(14) Uiso 1 1 d G . . . .
N29B N 1.0664(9) 1.5244(8) 0.9639(6) 0.099(11) Uiso 1 1 d G . . . .
C30B C 1.0274(9) 1.5462(10) 0.9567(7) 0.143(19) Uiso 1 1 d DG . . . .
C31B C 1.0358(11) 1.5870(11) 0.9865(9) 0.25(4) Uiso 1 1 d G . . . .
H31B H 1.009168 1.601976 0.981567 0.296 Uiso 1 1 calc R . . . .
C762 C 1.0833(12) 1.6060(10) 1.0233(9) 0.15(2) Uiso 1 1 d DG . . . .
C39H C 0.2277(16) 1.1796(12) 0.3955(14) 0.16(2) Uiso 1 1 d D . . . .
O72G O 0.0552(14) 1.0671(12) 0.2820(10) 0.131(11) Uiso 1 1 d D . . . .
N36A N 1.2102(13) 1.2792(11) 0.8778(8) 0.139(15) Uiso 1 1 d D . . . .
H36A H 1.198756 1.300912 0.887773 0.167 Uiso 1 1 calc R . . . .
O86H O 0.4969(15) 1.2335(14) 0.3799(13) 0.184(15) Uiso 1 1 d D . . . .
N37E N 0.8715(17) 1.3959(14) 1.1727(12) 0.134(14) Uiso 1 1 d D . . . .
H37E H 0.845981 1.408482 1.164772 0.161 Uiso 1 1 calc R . . . .
C30H C 0.3451(13) 1.1038(12) 0.4807(10) 0.24(3) Uiso 1 1 d D . . . .
C25H C 0.3622(13) 1.0910(12) 0.5165(11) 0.27(4) Uiso 1 1 d DG . . . .
C26H C 0.3445(12) 1.1043(10) 0.5467(9) 0.160 Uiso 1 1 d G . . . .
H26H H 0.356142 1.095536 0.571174 0.192 Uiso 1 1 calc R . . . .
C27H C 0.3097(12) 1.1303(10) 0.5410(7) 0.18(2) Uiso 1 1 d G . . . .
H27H H 0.297582 1.139378 0.561616 0.213 Uiso 1 1 calc R . . . .
C28H C 0.2926(9) 1.1431(8) 0.5052(7) 0.210 Uiso 1 1 d G . . . .
C29H C 0.3103(10) 1.1299(9) 0.4750(7) 0.210 Uiso 1 1 d G . . . .
N33H N 0.2933(12) 1.1427(11) 0.4392(7) 0.210 Uiso 1 1 d DG . . . .
C34H C 0.2585(11) 1.1687(10) 0.4335(8) 0.210 Uiso 1 1 d DG . . . .
C35H C 0.2408(12) 1.1820(11) 0.4636(10) 0.210 Uiso 1 1 d DG . . . .
H35H H 0.216986 1.199771 0.459760 0.252 Uiso 1 1 calc R . . . .
C36H C 0.2578(12) 1.1692(11) 0.4995(10) 0.210 Uiso 1 1 d DG . . . .
O52B O 0.8897(18) 1.2961(14) 0.6658(11) 0.204(19) Uiso 1 1 d D . . . .
O81B O 1.0925(15) 1.2302(13) 1.0207(12) 0.149(13) Uiso 1 1 d . . . . .
N70B N 1.0723(15) 1.1671(13) 0.8439(8) 0.123(13) Uiso 1 1 d D . . . .
H70B H 1.044712 1.177492 0.836356 0.148 Uiso 1 1 calc R . . . .
C12B C 1.2525(18) 1.4179(19) 0.9551(16) 0.144(19) Uiso 1 1 d D . . . .
H12D H 1.237111 1.436488 0.938050 0.216 Uiso 1 1 calc GR . . . .
H12E H 1.236971 1.415762 0.975560 0.216 Uiso 1 1 calc GR . . . .
H12F H 1.242700 1.385061 0.937748 0.216 Uiso 1 1 calc GR . . . .
O2 O 0.7332(12) 1.1059(12) 1.1471(8) 0.160 Uiso 1 1 d D . . . .
O3 O -0.0174(15) 1.0272(14) 0.4274(9) 0.187(16) Uiso 1 1 d D . . . .
C55C C 0.6018(17) 0.9531(18) 0.8993(11) 0.127(18) Uiso 1 1 d D . . . .
O97B O 0.7818(12) 1.2045(9) 0.6596(10) 0.134(11) Uiso 1 1 d D . . . .
N20A N 1.160(2) 1.3858(16) 1.0508(15) 0.19(2) Uiso 1 1 d D . . . .
H20A H 1.137622 1.386580 1.027031 0.232 Uiso 1 1 calc R . . . .
N37C N 0.3605(15) 0.9174(14) 0.7116(12) 0.122(13) Uiso 1 1 d D . . . .
H37C H 0.366940 0.893594 0.698927 0.147 Uiso 1 1 calc R . . . .
O105 O 0.8032(13) 1.0803(15) 0.9666(14) 0.23(2) Uiso 1 1 d D . . . .
C32H C 0.327(3) 1.049(2) 0.4169(16) 0.25(4) Uiso 1 1 d D . . . .
H32H H 0.313059 1.023421 0.428260 0.380 Uiso 1 1 calc GR . . . .
H32I H 0.346090 1.038355 0.401064 0.380 Uiso 1 1 calc GR . . . .
H32J H 0.295264 1.054969 0.398809 0.380 Uiso 1 1 calc GR . . . .
N24D N 0.4588(16) 0.8245(13) 0.5435(14) 0.156(17) Uiso 1 1 d D . . . .
H24D H 0.462266 0.845268 0.565363 0.187 Uiso 1 1 calc R . . . .
C78D C 0.2510(11) 0.7811(8) 0.6912(7) 0.160 Uiso 1 1 d D . . . .
C79D C 0.2126(13) 0.8008(9) 0.6731(9) 0.160 Uiso 1 1 d G . . . .
H79D H 0.208545 0.826488 0.689624 0.192 Uiso 1 1 calc R . . . .
C80D C 0.1801(12) 0.7831(11) 0.6310(10) 0.160 Uiso 1 1 d G . . . .
H80D H 0.153782 0.796616 0.618652 0.192 Uiso 1 1 calc R . . . .
C81D C 0.1860(11) 0.7456(10) 0.6069(8) 0.160 Uiso 1 1 d G . . . .
H81D H 0.163749 0.733442 0.578044 0.192 Uiso 1 1 calc R . . . .
C82D C 0.2244(9) 0.7258(8) 0.6249(6) 0.160 Uiso 1 1 d DG . . . .
C83D C 0.2570(9) 0.7435(7) 0.6671(6) 0.160 Uiso 1 1 d DG . . . .
N84D N 0.2954(10) 0.7237(10) 0.6851(6) 0.26(3) Uiso 1 1 d DG . . . .
C85D C 0.3013(12) 0.6862(11) 0.6610(7) 0.160 Uiso 1 1 d DG . . . .
C86D C 0.2688(13) 0.6685(10) 0.6188(7) 0.19(3) Uiso 1 1 d DG . . . .
H86D H 0.272853 0.642829 0.602325 0.229 Uiso 1 1 calc R . . . .
C87D C 0.2304(12) 0.6883(10) 0.6008(6) 0.160 Uiso 1 1 d DG . . . .
O64C O 0.6435(12) 0.9067(11) 0.8090(9) 0.120(10) Uiso 1 1 d D . . . .
C10H C 0.4695(9) 0.9508(9) 0.4617(6) 0.160 Uiso 1 1 d D . . . .
C5H C 0.4982(11) 0.9218(8) 0.4542(7) 0.160 Uiso 1 1 d DG . . . .
C6H C 0.5440(11) 0.9222(9) 0.4863(9) 0.160 Uiso 1 1 d DG . . . .
H6H H 0.563699 0.902389 0.481221 0.192 Uiso 1 1 calc R . . . .
C7H C 0.5611(10) 0.9517(10) 0.5260(8) 0.15(2) Uiso 1 1 d G . . . .
H7H H 0.592401 0.951970 0.547944 0.176 Uiso 1 1 calc R . . . .
C8H C 0.5323(8) 0.9807(8) 0.5335(6) 0.122(17) Uiso 1 1 d G . . . .
C9H C 0.4865(8) 0.9803(7) 0.5013(6) 0.20(3) Uiso 1 1 d G . . . .
N13H N 0.4577(10) 1.0093(9) 0.5088(8) 0.140(15) Uiso 1 1 d G . . . .
C14H C 0.4748(12) 1.0387(9) 0.5484(9) 0.18(2) Uiso 1 1 d DG . . . .
C15H C 0.5206(12) 1.0392(9) 0.5806(7) 0.116(16) Uiso 1 1 d G . . . .
H15H H 0.532256 1.059299 0.607655 0.139 Uiso 1 1 calc R . . . .
C16H C 0.5494(10) 1.0101(10) 0.5731(6) 0.133(18) Uiso 1 1 d DG . . . .
C1D C 1.1020(16) 1.5626(12) 0.7316(12) 0.18(3) Uiso 1 1 d D . . . .
O4 O -0.0974(13) 0.9931(16) 0.3628(13) 0.25(2) Uiso 1 1 d D . . . .
O56F O 0.8384(13) 1.5864(11) 1.4143(10) 0.137(11) Uiso 1 1 d D . . . .
C456 C 0.8467(18) 1.0882(18) 0.8312(15) 0.15(2) Uiso 1 1 d D . . . .
H456 H 0.879646 1.086516 0.849767 0.175 Uiso 1 1 calc R . . . .
S116 S 0.7652(7) 1.1186(6) 1.1913(5) 0.160 Uiso 1 1 d D . . . .
C71H C 0.5801(14) 1.0432(12) 0.3031(10) 0.15(2) Uiso 1 1 d D . . . .
O66B O 1.0103(18) 1.1167(15) 0.6641(10) 0.195(17) Uiso 1 1 d D . . . .
C32D C 0.5319(19) 0.8148(16) 0.6584(10) 0.118(16) Uiso 1 1 d D . . . .
H32A H 0.555037 0.849544 0.669234 0.177 Uiso 1 1 calc GR . . . .
H32B H 0.555948 0.795935 0.662182 0.177 Uiso 1 1 calc GR . . . .
H32C H 0.508381 0.807132 0.673103 0.177 Uiso 1 1 calc GR . . . .
C1E C 0.2248(9) 0.7666(10) 0.7953(6) 0.160 Uiso 1 1 d D . . . .
C1F C 0.2222(11) 0.8072(10) 0.8183(6) 0.160 Uiso 1 1 d G . . . .
H1F H 0.248750 0.823152 0.846042 0.192 Uiso 1 1 calc R . . . .
C1G C 0.1808(12) 0.8244(9) 0.8008(7) 0.160 Uiso 1 1 d G . . . .
H1G H 0.179082 0.852085 0.816524 0.192 Uiso 1 1 calc R . . . .
C1H C 0.1420(10) 0.8010(8) 0.7602(7) 0.160 Uiso 1 1 d G . . . .
H1H H 0.113764 0.812739 0.748260 0.192 Uiso 1 1 calc R . . . .
C1I C 0.1446(7) 0.7604(7) 0.7372(6) 0.200 Uiso 1 1 d DG . . . .
C1J C 0.1860(7) 0.7432(7) 0.7548(6) 0.160 Uiso 1 1 d G . . . .
N113 N 0.1886(9) 0.7027(8) 0.7317(7) 0.160 Uiso 1 1 d DG . . . .
C1K C 0.1498(10) 0.6793(8) 0.6912(7) 0.160 Uiso 1 1 d DG . . . .
C115 C 0.1084(9) 0.6965(8) 0.6737(6) 0.160 Uiso 1 1 d DG . . . .
H115 H 0.081900 0.680524 0.645947 0.192 Uiso 1 1 calc R . . . .
C116 C 0.1058(8) 0.7371(9) 0.6967(6) 0.160 Uiso 1 1 d DG . . . .
C68B C 1.087(2) 1.150(2) 0.8133(11) 0.18(2) Uiso 1 1 d D . . . .
N21G N 0.5324(16) 1.1452(16) 0.5290(11) 0.22(2) Uiso 1 1 d D . . . .
H21G H 0.503816 1.148662 0.511082 0.261 Uiso 1 1 calc R . . . .
O84F O 0.6343(15) 1.2374(12) 1.0581(9) 0.175(15) Uiso 1 1 d D . . . .
N39G N 0.5076(15) 0.9705(14) 0.3459(11) 0.161(17) Uiso 1 1 d D . . . .
H39G H 0.497824 0.993864 0.355314 0.193 Uiso 1 1 calc R . . . .
O3E O 0.4707(18) 1.5703(17) 1.1134(12) 0.203(18) Uiso 1 1 d D . . . .
C49F C 0.671(2) 1.5110(15) 1.2225(16) 0.137(19) Uiso 1 1 d D . . . .
H49D H 0.693233 1.501575 1.244908 0.205 Uiso 1 1 calc GR . . . .
H49E H 0.659599 1.487094 1.196145 0.205 Uiso 1 1 calc GR . . . .
H49F H 0.637707 1.512365 1.226117 0.205 Uiso 1 1 calc GR . . . .
C12H C 0.3809(16) 0.953(2) 0.4424(16) 0.160 Uiso 1 1 d D . . . .
H12P H 0.391678 0.980065 0.466895 0.240 Uiso 1 1 calc GR . . . .
H12Q H 0.370090 0.922308 0.448080 0.240 Uiso 1 1 calc GR . . . .
H12R H 0.349466 0.953851 0.419522 0.240 Uiso 1 1 calc GR . . . .
O81A O 1.2273(14) 1.6559(11) 1.0067(9) 0.169(14) Uiso 1 1 d D . . . .
O102 O 0.6427(12) 1.4519(13) 1.3848(12) 0.182(15) Uiso 1 1 d D . . . .
O98B O 0.745(2) 1.1185(12) 0.6361(15) 0.26(2) Uiso 1 1 d D . . . .
C82A C 1.2726(18) 1.6439(19) 1.0305(12) 0.160 Uiso 1 1 d D . . . .
H82D H 1.258110 1.610568 1.031247 0.240 Uiso 1 1 calc GR . . . .
H82E H 1.291584 1.666411 1.058515 0.240 Uiso 1 1 calc GR . . . .
H82F H 1.299042 1.646587 1.017843 0.240 Uiso 1 1 calc GR . . . .
O531 O -0.117(4) 0.741(3) 0.619(3) 0.20(3) Uiso 0.5 1 d . . P A 1
O117 O -0.0183(18) 1.0640(15) 0.3755(14) 0.25(2) Uiso 1 1 d D . . . .
O122 O 0.9703(11) 0.8912(12) 0.7113(11) 0.176(15) Uiso 1 1 d D . . . .
C10B C 1.3373(11) 1.4258(9) 1.0098(6) 0.108(16) Uiso 1 1 d D . . . .
C5B C 1.3691(12) 1.3984(11) 1.0057(8) 0.19(3) Uiso 1 1 d DG . . . .
C6B C 1.3970(12) 1.3845(11) 1.0386(10) 0.160 Uiso 1 1 d DG . . . .
H6B H 1.418669 1.365823 1.035764 0.192 Uiso 1 1 calc R . . . .
C7B C 1.3932(11) 1.3980(11) 1.0757(9) 0.21(3) Uiso 1 1 d G . . . .
H7B H 1.412237 1.388555 1.098248 0.249 Uiso 1 1 calc R . . . .
C8B C 1.3614(9) 1.4254(8) 1.0799(7) 0.19(3) Uiso 1 1 d G . . . .
C9B C 1.3335(8) 1.4393(7) 1.0469(6) 0.120(17) Uiso 1 1 d G . . . .
N13B N 1.3018(9) 1.4667(8) 1.0511(8) 0.148(16) Uiso 1 1 d DG . . . .
C14B C 1.2979(10) 1.4802(9) 1.0882(9) 0.160 Uiso 1 1 d DG . . . .
C15B C 1.3259(12) 1.4663(11) 1.1212(7) 0.15(2) Uiso 1 1 d G . . . .
H15B H 1.323246 1.475525 1.146530 0.180 Uiso 1 1 calc R . . . .
C16B C 1.3576(12) 1.4389(11) 1.1170(7) 0.18(3) Uiso 1 1 d DG . . . .
C1L C 0.5635(18) 1.1341(19) 0.2242(12) 0.129(19) Uiso 1 1 d D . . . .
C10E C 0.5231(12) 1.4618(10) 1.0641(6) 0.18(2) Uiso 1 1 d D . . . .
C5E C 0.4990(12) 1.4949(10) 1.0721(7) 0.096(14) Uiso 1 1 d DG . . . .
C6E C 0.4752(11) 1.5141(9) 1.0418(8) 0.17(2) Uiso 1 1 d G . . . .
H6E H 0.458722 1.536724 1.047270 0.203 Uiso 1 1 calc R . . . .
C7E C 0.4754(11) 1.5002(9) 1.0034(8) 0.105(15) Uiso 1 1 d G . . . .
H7E H 0.459104 1.513345 0.982612 0.126 Uiso 1 1 calc R . . . .
C8E C 0.4995(9) 1.4671(8) 0.9953(6) 0.109(15) Uiso 1 1 d DG . . . .
C9E C 0.5233(8) 1.4479(7) 1.0257(6) 0.112(16) Uiso 1 1 d G . . . .
N13E N 0.5474(11) 1.4148(9) 1.0176(8) 0.141(15) Uiso 1 1 d DG . . . .
C14E C 0.5476(13) 1.4010(10) 0.9792(9) 0.16(2) Uiso 1 1 d DG . . . .
C15E C 0.5237(15) 1.4202(12) 0.9488(8) 0.33(5) Uiso 1 1 d DG . . . .
H15E H 0.523901 1.410663 0.922598 0.395 Uiso 1 1 calc R . . . .
C16E C 0.4997(14) 1.4532(12) 0.9569(7) 0.23(3) Uiso 1 1 d DG . . . .
O11B O 1.3123(17) 1.4418(16) 0.9759(12) 0.209(18) Uiso 1 1 d D . . . .
O52E O 0.9945(14) 1.5940(13) 1.4066(12) 0.146(12) Uiso 1 1 d . . . . .
N20C N 0.3076(13) 0.7380(11) 0.5325(9) 0.155(16) Uiso 1 1 d D . . . .
H20C H 0.317017 0.722409 0.550411 0.186 Uiso 1 1 calc R . . . .
O76C O 0.8058(14) 0.8092(13) 0.7808(11) 0.145(12) Uiso 1 1 d D . . . .
O100 O 0.1631(13) 0.8182(13) 0.1274(12) 0.160 Uiso 1 1 d D . . . .
O579 O 0.9950(15) 1.6954(16) 1.0185(13) 0.221(19) Uiso 1 1 d D . . . .
S98H S 0.3995(9) 1.1613(8) 0.1321(6) 0.211(8) Uiso 1 1 d D . . . .
C33B C 1.0388(16) 1.6508(15) 1.0560(14) 0.125(17) Uiso 1 1 d D . . . .
H33A H 1.043061 1.664671 1.084242 0.150 Uiso 1 1 calc R . . . .
H33B H 1.003994 1.621560 1.041471 0.150 Uiso 1 1 calc R . . . .
N92D N 0.336(2) 0.677(2) 0.7282(9) 0.29(4) Uiso 1 1 d D . . . .
H92D H 0.316431 0.694527 0.732189 0.348 Uiso 1 1 calc R . . . .
O34G O 0.6970(13) 1.0362(13) 0.5188(10) 0.163(13) Uiso 1 1 d D . . . .
C1M C 0.3082(15) 0.7626(16) 0.8486(9) 0.160 Uiso 1 1 d D . . . .
O76D O 0.2538(14) 0.8634(12) 0.7411(11) 0.160 Uiso 1 1 d D . . . .
O646 O 1.0820(12) 1.7094(11) 1.0294(10) 0.139(11) Uiso 1 1 d D . . . .
C1N C 0.399(2) 1.040(2) 0.7205(15) 0.21(3) Uiso 1 1 d D . . . .
H1NA H 0.415310 1.075294 0.727463 0.320 Uiso 1 1 calc GR . . . .
H1NB H 0.429675 1.027744 0.729487 0.320 Uiso 1 1 calc GR . . . .
H1NC H 0.375116 1.030699 0.734356 0.320 Uiso 1 1 calc GR . . . .
O34E O 0.7628(14) 1.2469(11) 1.0008(10) 0.155(13) Uiso 1 1 d D . . . .
C35F C 0.5136(13) 1.6417(11) 1.0219(14) 0.160 Uiso 1 1 d D . . . .
H35A H 0.500394 1.626260 1.040283 0.192 Uiso 1 1 calc R . . . .
H35B H 0.480407 1.637852 0.997540 0.192 Uiso 1 1 calc R . . . .
O5 O 0.7623(12) 1.1284(10) 0.9328(10) 0.141(12) Uiso 1 1 d D . . . .
N87G N 0.1808(14) 0.9221(11) 0.3182(8) 0.128(14) Uiso 1 1 d D . . . .
H87G H 0.149278 0.926863 0.310741 0.154 Uiso 1 1 calc R . . . .
N4F N 0.9238(12) 1.4142(12) 1.1021(10) 0.160 Uiso 1 1 d D . . . .
H4F H 0.929389 1.436591 1.123866 0.192 Uiso 1 1 calc R . . . .
O671 O 1.333(3) 1.346(2) 0.7844(19) 0.27(2) Uiso 1 1 d . . . . .
O49A O 1.1386(13) 1.1920(10) 0.6861(10) 0.123(11) Uiso 1 1 d D . . . .
C1O C 0.8808(11) 0.9513(10) 0.8143(7) 0.15(2) Uiso 1 1 d D . . . .
C1P C 0.9127(12) 0.9297(11) 0.8378(7) 0.160 Uiso 1 1 d G . . . .
H1P H 0.920233 0.935608 0.866110 0.192 Uiso 1 1 calc R . . . .
C1Q C 0.9336(12) 0.8996(11) 0.8199(9) 0.19(3) Uiso 1 1 d G . . . .
H1Q H 0.955362 0.884828 0.835995 0.224 Uiso 1 1 calc R . . . .
C1R C 0.9226(11) 0.8909(10) 0.7785(9) 0.15(2) Uiso 1 1 d G . . . .
H1R H 0.936827 0.870322 0.766312 0.175 Uiso 1 1 calc R . . . .
C1S C 0.8907(9) 0.9125(7) 0.7550(7) 0.14(2) Uiso 1 1 d DG . . . .
C1T C 0.8698(8) 0.9426(7) 0.7729(6) 0.133(19) Uiso 1 1 d G . . . .
N116 N 0.8379(10) 0.9642(8) 0.7494(7) 0.146(16) Uiso 1 1 d DG . . . .
C1U C 0.8269(11) 0.9556(10) 0.7080(7) 0.123(17) Uiso 1 1 d DG . . . .
C118 C 0.8478(12) 0.9254(11) 0.6901(7) 0.17(2) Uiso 1 1 d DG . . . .
H118 H 0.840274 0.919527 0.661845 0.199 Uiso 1 1 calc R . . . .
C1V C 0.8797(12) 0.9039(10) 0.7136(7) 0.160 Uiso 1 1 d G . . . .
C45E C 0.921(2) 1.5250(16) 1.2162(17) 0.15(2) Uiso 1 1 d D . . . .
H45D H 0.947041 1.518327 1.205246 0.231 Uiso 1 1 calc GR . . . .
H45E H 0.942192 1.547814 1.244067 0.231 Uiso 1 1 calc GR . . . .
H45F H 0.898499 1.539219 1.198508 0.231 Uiso 1 1 calc GR . . . .
O95E O 1.1508(15) 1.7287(13) 1.3920(13) 0.195(17) Uiso 1 1 d D . . . .
C67E C 0.7882(12) 1.7398(11) 1.2591(9) 0.095(14) Uiso 1 1 d D . . . .
O27C O 0.3527(13) 0.7886(13) 0.6118(11) 0.161(13) Uiso 1 1 d D . . . .
C74H C 0.6239(13) 1.1041(10) 0.3759(8) 0.32(5) Uiso 1 1 d D . . . .
C75H C 0.6656(14) 1.0909(11) 0.3996(11) 0.20(3) Uiso 1 1 d G . . . .
H75H H 0.673874 1.065203 0.387216 0.240 Uiso 1 1 calc R . . . .
C76H C 0.6954(13) 1.1152(12) 0.4415(10) 0.18(2) Uiso 1 1 d G . . . .
H76H H 0.723909 1.106186 0.457692 0.210 Uiso 1 1 calc R . . . .
C77H C 0.6833(11) 1.1528(11) 0.4596(8) 0.20(3) Uiso 1 1 d G . . . .
H77H H 0.703613 1.169431 0.488191 0.242 Uiso 1 1 calc R . . . .
C78H C 0.6415(9) 1.1660(8) 0.4358(6) 0.38(7) Uiso 1 1 d DG . . . .
C79H C 0.6118(9) 1.1417(8) 0.3940(6) 0.21(3) Uiso 1 1 d G . . . .
N80H N 0.5700(11) 1.1549(10) 0.3702(6) 0.160 Uiso 1 1 d DG . . . .
C81H C 0.5580(11) 1.1925(10) 0.3883(8) 0.134(18) Uiso 1 1 d DG . . . .
C82H C 0.5877(12) 1.2168(10) 0.4302(8) 0.160 Uiso 1 1 d DG . . . .
H82H H 0.579442 1.242487 0.442580 0.192 Uiso 1 1 calc R . . . .
C83H C 0.6295(12) 1.2036(10) 0.4539(6) 0.16(2) Uiso 1 1 d DG . . . .
O60E O 0.8834(14) 1.6235(13) 1.2760(9) 0.151(13) Uiso 1 1 d D . . . .
O52G O 0.3881(14) 0.8467(11) 0.1608(11) 0.159(13) Uiso 1 1 d D . . . .
O123 O 0.8919(11) 0.8197(10) 0.6993(9) 0.125(11) Uiso 1 1 d D . . . .
O99G O 0.0823(15) 0.8267(13) 0.1003(10) 0.160 Uiso 1 1 d D . . . .
C39F C 0.6218(15) 1.6340(13) 1.1539(15) 0.14(2) Uiso 1 1 d D . . . .
O726 O 0.905(2) 1.6357(17) 1.0538(15) 0.212(18) Uiso 1 1 d . . . . .
C28B C 1.132(2) 1.4753(19) 0.9409(11) 0.160 Uiso 1 1 d D . . . .
H28A H 1.094533 1.475284 0.928211 0.240 Uiso 1 1 calc GR . . . .
H28B H 1.133810 1.445740 0.926026 0.240 Uiso 1 1 calc GR . . . .
H28C H 1.158976 1.503885 0.939763 0.240 Uiso 1 1 calc GR . . . .
O99B O 0.7118(16) 1.1606(14) 0.6789(13) 0.200(17) Uiso 1 1 d D . . . .
N24H N 0.4117(14) 1.0800(14) 0.5201(10) 0.143(15) Uiso 1 1 d D . . . .
H24H H 0.422739 1.080012 0.500165 0.172 Uiso 1 1 calc R . . . .
C10G C 0.4339(11) 1.2423(10) 0.4834(7) 0.160 Uiso 1 1 d D . . . .
C5G C 0.3983(11) 1.2675(10) 0.4796(9) 0.160 Uiso 1 1 d DG . . . .
C6G C 0.3861(11) 1.2832(10) 0.5124(10) 0.160 Uiso 1 1 d G . . . .
H6G H 0.361788 1.300393 0.509701 0.192 Uiso 1 1 calc R . . . .
C7G C 0.4095(11) 1.2736(10) 0.5490(9) 0.160 Uiso 1 1 d G . . . .
H7G H 0.401150 1.284253 0.571448 0.192 Uiso 1 1 calc R . . . .
C8G C 0.4451(9) 1.2484(7) 0.5529(7) 0.160 Uiso 1 1 d G . . . .
C9G C 0.4573(8) 1.2327(7) 0.5201(6) 0.160 Uiso 1 1 d G . . . .
N13G N 0.4929(11) 1.2075(9) 0.5240(8) 0.160 Uiso 1 1 d G . . . .
C14G C 0.5163(11) 1.1979(10) 0.5607(9) 0.160 Uiso 1 1 d DG . . . .
C15G C 0.5041(12) 1.2136(11) 0.5935(8) 0.160 Uiso 1 1 d G . . . .
H15G H 0.520065 1.207003 0.618536 0.192 Uiso 1 1 calc R . . . .
C16G C 0.4685(12) 1.2388(10) 0.5896(7) 0.160 Uiso 1 1 d DG . . . .
C1W C 0.8393(13) 0.9823(11) 0.8578(13) 0.102(15) Uiso 1 1 d D . . . .
O52A O 1.0364(16) 1.3016(14) 0.6498(13) 0.168(14) Uiso 1 1 d D . . . .
N4G N 0.3671(18) 1.2702(17) 0.4384(11) 0.21(2) Uiso 1 1 d D . . . .
H4G H 0.369045 1.256262 0.415842 0.257 Uiso 1 1 calc R . . . .
O37D O 0.600(2) 0.6872(16) 0.5290(15) 0.28(3) Uiso 1 1 d D . . . .
C12F C 0.875(2) 1.5215(12) 1.0852(16) 0.160 Uiso 1 1 d D . . . .
H12M H 0.849519 1.514989 1.056615 0.240 Uiso 1 1 calc GR . . . .
H12N H 0.913555 1.534564 1.088444 0.240 Uiso 1 1 calc GR . . . .
H12O H 0.868660 1.545147 1.103365 0.240 Uiso 1 1 calc GR . . . .
O87F O 0.6013(16) 1.3661(14) 1.1511(12) 0.213(19) Uiso 1 1 d D . . . .
C65H C 0.413(2) 1.0732(16) 0.3030(11) 0.124(17) Uiso 1 1 d D . . . .
H65I H 0.384042 1.040498 0.288198 0.186 Uiso 1 1 calc GR . . . .
H65J H 0.404402 1.089125 0.324770 0.186 Uiso 1 1 calc GR . . . .
H65K H 0.449213 1.071047 0.315239 0.186 Uiso 1 1 calc GR . . . .
O28G O 0.4894(14) 1.0794(14) 0.4422(11) 0.178(15) Uiso 1 1 d D . . . .
C2D C 0.366(2) 1.0175(17) 0.6740(18) 0.30(5) Uiso 1 1 d D . . . .
C50A C 1.1158(17) 1.1710(15) 0.6437(12) 0.103(15) Uiso 1 1 d D . . . .
O120 O 0.0771(13) 0.9220(12) 0.4082(13) 0.149(13) Uiso 1 1 d . . . . .
O32C O 0.1775(14) 0.8800(13) 0.5499(10) 0.177(15) Uiso 1 1 d D . . . .
O11F O 0.8647(15) 1.4761(11) 1.0960(11) 0.184(15) Uiso 1 1 d D . . . .
N53E N 0.9437(14) 1.5976(11) 1.3446(11) 0.106(12) Uiso 1 1 d D . . . .
H53E H 0.932583 1.580913 1.318841 0.128 Uiso 1 1 calc R . . . .
C29G C 0.4520(17) 1.0956(18) 0.4547(12) 0.160 Uiso 1 1 d D . . . .
H29D H 0.421563 1.067435 0.452731 0.240 Uiso 1 1 calc GR . . . .
H29E H 0.436733 1.113507 0.436827 0.240 Uiso 1 1 calc GR . . . .
H29F H 0.472162 1.116916 0.483221 0.240 Uiso 1 1 calc GR . . . .
N4 N 0.6099(13) 1.1441(16) 0.2637(14) 0.168(18) Uiso 1 1 d D . . . .
H4E H 0.607294 1.161396 0.284548 0.202 Uiso 1 1 calc R . . . .
O6 O 1.2705(14) 1.6997(14) 0.9388(9) 0.174(15) Uiso 1 1 d D . . . .
O11H O 0.4272(16) 0.9589(16) 0.4316(11) 0.197(17) Uiso 1 1 d D . . . .
N87H N 0.5087(17) 1.2002(17) 0.3209(10) 0.178(19) Uiso 1 1 d D . . . .
H87H H 0.528815 1.185964 0.313126 0.214 Uiso 1 1 calc R . . . .
O3D O 0.317(2) 1.0216(18) 0.6562(14) 0.23(2) Uiso 1 1 d D . . . .
O112 O 0.756(2) 1.8713(17) 1.1248(10) 0.27(3) Uiso 1 1 d D . . . .
C01G C 1.2696(17) 1.6193(14) 0.8178(12) 0.105(15) Uiso 1 1 d D . . . .
H01G H 1.255423 1.634326 0.834668 0.126 Uiso 1 1 calc R . . . .
C10C C 0.4375(12) 0.6511(10) 0.5743(7) 0.200 Uiso 1 1 d D . . . .
C5C C 0.4743(12) 0.6274(10) 0.5768(8) 0.200 Uiso 1 1 d DG . . . .
C6C C 0.4871(11) 0.6149(10) 0.5437(10) 0.200 Uiso 1 1 d G . . . .
H6C H 0.512304 0.598688 0.545376 0.240 Uiso 1 1 calc R . . . .
C7C C 0.4630(11) 0.6262(10) 0.5080(9) 0.200 Uiso 1 1 d G . . . .
H7C H 0.471698 0.617639 0.485360 0.240 Uiso 1 1 calc R . . . .
C8C C 0.4261(9) 0.6499(7) 0.5055(7) 0.16(2) Uiso 1 1 d DG . . . .
C9C C 0.4133(9) 0.6624(7) 0.5387(6) 0.22(3) Uiso 1 1 d DG . . . .
N13C N 0.3765(11) 0.6861(10) 0.5362(8) 0.25(3) Uiso 1 1 d G . . . .
C14C C 0.3523(11) 0.6974(10) 0.5005(9) 0.160 Uiso 1 1 d DG . . . .
C15C C 0.3651(10) 0.6849(9) 0.4674(8) 0.16(2) Uiso 1 1 d DG . . . .
H15C H 0.348606 0.692609 0.443016 0.186 Uiso 1 1 calc R . . . .
C16C C 0.4020(11) 0.6612(10) 0.4699(7) 0.160 Uiso 1 1 d DG . . . .
O11C O 0.4214(15) 0.6647(14) 0.6076(9) 0.160 Uiso 1 1 d D . . . .
C28E C 0.758(2) 1.431(2) 1.1270(15) 0.17(2) Uiso 1 1 d D . . . .
H28G H 0.754434 1.423621 1.151526 0.248 Uiso 1 1 calc GR . . . .
H28H H 0.764256 1.465001 1.129800 0.248 Uiso 1 1 calc GR . . . .
H28I H 0.788961 1.423574 1.124115 0.248 Uiso 1 1 calc GR . . . .
O11D O 0.4364(13) 0.9361(12) 0.6334(8) 0.160 Uiso 1 1 d D . . . .
C18D C 0.2439(13) 0.8444(14) 0.4174(9) 0.091(14) Uiso 1 1 d D . . . .
H18A H 0.236874 0.810386 0.417714 0.109 Uiso 1 1 calc R . . . .
H18B H 0.268596 0.852479 0.403318 0.109 Uiso 1 1 calc R . . . .
O38G O 0.5794(14) 0.9492(12) 0.3639(10) 0.136(12) Uiso 1 1 d . . . . .
O7 O 0.4138(14) 1.2100(9) 0.1290(12) 0.164(14) Uiso 1 1 d D . . . .
C82B C 1.080(2) 1.2523(18) 1.0432(11) 0.136(18) Uiso 1 1 d D . . . .
H82A H 1.039699 1.237220 1.034903 0.203 Uiso 1 1 calc GR . . . .
H82B H 1.089387 1.285809 1.042165 0.203 Uiso 1 1 calc GR . . . .
H82C H 1.100032 1.252290 1.071217 0.203 Uiso 1 1 calc GR . . . .
O07C O -0.167(2) 0.718(2) 0.6436(18) 0.112(19) Uiso 0.5 1 d . . P B -1
C08A C 0.776(2) 1.1115(18) 0.8067(18) 0.21(3) Uiso 1 1 d D . . . .
H08A H 0.751629 1.128484 0.804593 0.256 Uiso 1 1 calc R . . . .
O8 O 0.8224(10) 1.1472(11) 1.2029(10) 0.160 Uiso 1 1 d D . . . .
O115 O 1.0675(17) 0.9552(11) 0.8781(12) 0.213(18) Uiso 1 1 d D . . . .
O70H O 0.459(2) 0.963(2) 0.1529(18) 0.25(2) Uiso 1 1 d . . . . .
C98E C 0.9590(17) 1.7999(16) 1.3346(13) 0.096(14) Uiso 1 1 d D . . . .
C61G C 0.1859(8) 0.9812(8) 0.2209(7) 0.087(13) Uiso 1 1 d D . . . .
C56G C 0.1967(10) 0.9653(9) 0.1874(9) 0.160 Uiso 1 1 d DG . . . .
C57G C 0.1659(12) 0.9682(10) 0.1492(8) 0.14(2) Uiso 1 1 d G . . . .
H57G H 0.173251 0.957350 0.126287 0.172 Uiso 1 1 calc R . . . .
C58G C 0.1244(11) 0.9870(9) 0.1445(6) 0.130(18) Uiso 1 1 d G . . . .
H58G H 0.103361 0.988960 0.118434 0.156 Uiso 1 1 calc R . . . .
C59G C 0.1136(7) 1.0029(6) 0.1781(5) 0.099(14) Uiso 1 1 d G . . . .
C60G C 0.1444(7) 1.0000(6) 0.2162(5) 0.096(14) Uiso 1 1 d G . . . .
N64G N 0.1336(10) 1.0158(9) 0.2498(6) 0.107(12) Uiso 1 1 d G . . . .
C65G C 0.0921(11) 1.0346(9) 0.2451(8) 0.16(2) Uiso 1 1 d DG . . . .
C66G C 0.0614(9) 1.0375(8) 0.2069(9) 0.097(14) Uiso 1 1 d G . . . .
H66G H 0.032991 1.050353 0.203727 0.117 Uiso 1 1 calc R . . . .
C67G C 0.0721(8) 1.0216(8) 0.1734(7) 0.21(3) Uiso 1 1 d DG . . . .
O9 O 0.9245(15) 1.1080(13) 0.9077(12) 0.162(14) Uiso 1 1 d D . . . .
C65F C 0.800(2) 1.455(2) 1.2501(11) 0.15(2) Uiso 1 1 d D . . . .
H65F H 0.826467 1.438051 1.253598 0.232 Uiso 1 1 calc GR . . . .
H65G H 0.819493 1.488899 1.253343 0.232 Uiso 1 1 calc GR . . . .
H65H H 0.769521 1.439160 1.222636 0.232 Uiso 1 1 calc GR . . . .
C55F C 0.8078(15) 1.5763(15) 1.3790(12) 0.21(3) Uiso 1 1 d D . . . .
O10 O 0.4089(18) 1.1302(13) 0.1024(14) 0.222(19) Uiso 1 1 d D . . . .
C78C C 0.7385(10) 0.8294(10) 0.7076(8) 0.18(3) Uiso 1 1 d D . . . .
C79C C 0.7519(12) 0.7946(11) 0.6872(11) 0.19(3) Uiso 1 1 d G . . . .
H79C H 0.774091 0.779410 0.702230 0.232 Uiso 1 1 calc R . . . .
C80C C 0.7329(14) 0.7820(11) 0.6447(11) 0.40(7) Uiso 1 1 d G . . . .
H80C H 0.742074 0.758158 0.630684 0.477 Uiso 1 1 calc R . . . .
C81C C 0.7005(13) 0.8042(10) 0.6226(8) 0.160 Uiso 1 1 d G . . . .
H81C H 0.687464 0.795572 0.593563 0.192 Uiso 1 1 calc R . . . .
C82C C 0.6870(9) 0.8390(8) 0.6431(6) 0.138(19) Uiso 1 1 d DG . . . .
C83C C 0.7061(8) 0.8517(8) 0.6856(6) 0.099(14) Uiso 1 1 d G . . . .
N84C N 0.6926(11) 0.8865(9) 0.7060(7) 0.133(14) Uiso 1 1 d G . . . .
C85C C 0.6602(12) 0.9087(9) 0.6840(10) 0.17(2) Uiso 1 1 d DG . . . .
C86C C 0.6412(12) 0.8961(10) 0.6415(10) 0.19(3) Uiso 1 1 d DG . . . .
H86C H 0.619015 0.911312 0.626393 0.223 Uiso 1 1 calc R . . . .
C87C C 0.6546(11) 0.8613(10) 0.6210(7) 0.37(7) Uiso 1 1 d DG . . . .
C1X C 1.0851(12) 1.6290(9) 0.7715(7) 0.160 Uiso 1 1 d D . . . .
C1Y C 1.0386(12) 1.6363(12) 0.7468(7) 0.19(3) Uiso 1 1 d G . . . .
H1Y H 1.016128 1.615232 0.719509 0.225 Uiso 1 1 calc R . . . .
C1Z C 1.0250(11) 1.6743(13) 0.7622(8) 0.29(5) Uiso 1 1 d G . . . .
H1Z H 0.993266 1.679276 0.745327 0.352 Uiso 1 1 calc R . . . .
C20 C 1.0579(10) 1.7051(10) 0.8021(8) 0.23(3) Uiso 1 1 d G . . . .
H20 H 1.048621 1.731090 0.812620 0.273 Uiso 1 1 calc R . . . .
C21 C 1.1044(8) 1.6978(7) 0.8268(6) 0.18(3) Uiso 1 1 d DG . . . .
C22 C 1.1179(9) 1.6598(7) 0.8114(7) 0.15(2) Uiso 1 1 d G . . . .
N5 N 1.1644(10) 1.6525(8) 0.8361(8) 0.150(16) Uiso 1 1 d G . . . .
C23 C 1.1973(9) 1.6833(10) 0.8760(8) 0.103(15) Uiso 1 1 d DG . . . .
C24 C 1.1837(9) 1.7213(9) 0.8914(7) 0.19(3) Uiso 1 1 d DG . . . .
H24 H 1.206182 1.742373 0.918704 0.226 Uiso 1 1 calc R . . . .
C25 C 1.1372(9) 1.7286(7) 0.8667(7) 0.16(2) Uiso 1 1 d DG . . . .
C39D C 0.632(2) 0.713(2) 0.6759(12) 0.16(2) Uiso 1 1 d D . . . .
C51E C 0.9797(19) 1.5832(15) 1.3717(13) 0.15(2) Uiso 1 1 d D . . . .
C71B C 1.0974(12) 1.1705(10) 0.8872(7) 0.15(2) Uiso 1 1 d D . . . .
C72B C 1.1427(12) 1.1584(11) 0.9063(10) 0.160 Uiso 1 1 d G . . . .
H72B H 1.159388 1.145282 0.890630 0.192 Uiso 1 1 calc R . . . .
C73B C 1.1635(10) 1.1653(11) 0.9484(10) 0.134(18) Uiso 1 1 d G . . . .
H73B H 1.194437 1.157041 0.961484 0.160 Uiso 1 1 calc R . . . .
C74B C 1.1390(10) 1.1845(11) 0.9714(7) 0.137(19) Uiso 1 1 d G . . . .
H74B H 1.153226 1.189257 1.000174 0.165 Uiso 1 1 calc R . . . .
C75B C 1.0937(9) 1.1966(8) 0.9523(6) 0.143(19) Uiso 1 1 d G . . . .
C76B C 1.0729(9) 1.1896(7) 0.9102(6) 0.160 Uiso 1 1 d G . . . .
N77B N 1.0276(10) 1.2018(10) 0.8911(7) 0.132(14) Uiso 1 1 d G . . . .
C78B C 1.0031(10) 1.2209(11) 0.9141(9) 0.160 Uiso 1 1 d DG . . . .
C79B C 1.0239(12) 1.2279(11) 0.9562(9) 0.16(2) Uiso 1 1 d G . . . .
H79B H 1.007180 1.241000 0.971883 0.197 Uiso 1 1 calc R . . . .
C80B C 1.0692(12) 1.2158(11) 0.9753(7) 0.15(2) Uiso 1 1 d DG . . . .
C26E C 0.7120(13) 1.3717(9) 1.0610(10) 0.160 Uiso 1 1 d D . . . .
C21E C 0.6684(12) 1.3613(12) 1.0232(11) 0.160 Uiso 1 1 d DG . . . .
C22E C 0.6596(11) 1.3251(12) 0.9895(9) 0.160 Uiso 1 1 d G . . . .
H22E H 0.629779 1.318003 0.963628 0.192 Uiso 1 1 calc R . . . .
C23E C 0.6945(11) 1.2992(10) 0.9935(7) 0.160 Uiso 1 1 d DG . . . .
H23E H 0.688563 1.274419 0.970489 0.192 Uiso 1 1 calc R . . . .
C24E C 0.7382(9) 1.3096(7) 1.0314(7) 0.160 Uiso 1 1 d DG . . . .
C25E C 0.7470(10) 1.3458(8) 1.0651(7) 0.160 Uiso 1 1 d G . . . .
N29E N 0.7906(12) 1.3562(10) 1.1029(7) 0.160 Uiso 1 1 d G . . . .
C30E C 0.8256(11) 1.3303(12) 1.1070(8) 0.160 Uiso 1 1 d DG . . . .
C31E C 0.8168(11) 1.2941(11) 1.0732(10) 0.160 Uiso 1 1 d G . . . .
H31E H 0.840674 1.276359 1.076033 0.192 Uiso 1 1 calc R . . . .
C32E C 0.7731(11) 1.2837(8) 1.0354(9) 0.160 Uiso 1 1 d DG . . . .
O11 O 1.0650(15) 1.5488(13) 0.6954(11) 0.160 Uiso 1 1 d D . . . .
O12 O 0.9868(17) 1.1013(14) 0.9558(13) 0.178(15) Uiso 1 1 d D . . . .
C63H C 0.4080(11) 1.0731(10) 0.2374(9) 0.26(4) Uiso 1 1 d D . . . .
C58H C 0.3596(10) 1.0625(13) 0.2027(11) 0.25(4) Uiso 1 1 d DG . . . .
C59H C 0.3510(12) 1.0338(15) 0.1650(10) 0.18(2) Uiso 1 1 d G . . . .
H59H H 0.317922 1.026607 0.141262 0.214 Uiso 1 1 calc R . . . .
C60H C 0.3909(14) 1.0155(14) 0.1619(7) 0.27(4) Uiso 1 1 d G . . . .
H60H H 0.385003 0.995895 0.136139 0.326 Uiso 1 1 calc R . . . .
C61H C 0.4393(11) 1.0261(10) 0.1966(7) 0.33(5) Uiso 1 1 d G . . . .
C62H C 0.4479(9) 1.0548(8) 0.2343(7) 0.160 Uiso 1 1 d G . . . .
N66H N 0.4963(10) 1.0653(11) 0.2690(8) 0.22(2) Uiso 1 1 d DG . . . .
C67H C 0.5362(11) 1.0471(13) 0.2660(11) 0.160 Uiso 1 1 d DG . . . .
C68H C 0.5276(13) 1.0183(13) 0.2283(13) 0.160 Uiso 1 1 d G . . . .
H68H H 0.554811 1.005859 0.226178 0.192 Uiso 1 1 calc R . . . .
C69H C 0.4791(15) 1.0078(12) 0.1936(11) 0.26(4) Uiso 1 1 d G . . . .
N57H N 0.3203(13) 1.0808(15) 0.2032(11) 0.145(16) Uiso 1 1 d D . . . .
H57H H 0.324655 1.090994 0.228760 0.174 Uiso 1 1 calc R . . . .
C83B C 0.9518(17) 1.2331(19) 0.8919(9) 0.15(2) Uiso 1 1 d D . . . .
C26 C 0.9037(10) 1.8367(9) 1.2854(7) 0.111(16) Uiso 1 1 d D . . . .
C27 C 0.8864(12) 1.8592(10) 1.3125(7) 0.112(16) Uiso 1 1 d G . . . .
H27 H 0.900565 1.859627 1.340344 0.135 Uiso 1 1 calc R . . . .
C28 C 0.8484(12) 1.8810(10) 1.2987(8) 0.160 Uiso 1 1 d G . . . .
H28 H 0.836555 1.896346 1.317215 0.192 Uiso 1 1 calc R . . . .
C29 C 0.8276(11) 1.8803(10) 1.2579(9) 0.15(2) Uiso 1 1 d G . . . .
H29 H 0.801656 1.895233 1.248514 0.179 Uiso 1 1 calc R . . . .
C2A C 0.8449(8) 1.8579(8) 1.2308(7) 0.15(2) Uiso 1 1 d G . . . .
C2B C 0.8830(7) 1.8360(6) 1.2446(6) 0.116(16) Uiso 1 1 d G . . . .
N106 N 0.9003(10) 1.8136(9) 1.2175(7) 0.146(16) Uiso 1 1 d DG . . . .
C2C C 0.8795(11) 1.8129(10) 1.1767(7) 0.129(18) Uiso 1 1 d DG . . . .
C2E C 0.8415(11) 1.8347(11) 1.1630(7) 0.160 Uiso 1 1 d DG . . . .
H2E H 0.827334 1.834263 1.135063 0.192 Uiso 1 1 calc R . . . .
C2F C 0.8242(11) 1.8572(11) 1.1900(8) 0.160 Uiso 1 1 d DG . . . .
C124 C 0.7844(12) 0.9730(11) 0.6827(9) 0.136(19) Uiso 1 1 d D . . . .
C89F C 0.6504(11) 1.3878(9) 1.2494(6) 0.102(14) Uiso 1 1 d D . . . .
C90F C 0.6189(11) 1.4162(11) 1.2400(8) 0.136(19) Uiso 1 1 d G . . . .
H90F H 0.599855 1.414551 1.212255 0.163 Uiso 1 1 calc R . . . .
C91F C 0.6153(12) 1.4470(11) 1.2714(10) 0.160 Uiso 1 1 d G . . . .
H91F H 0.593709 1.466431 1.264971 0.192 Uiso 1 1 calc R . . . .
C92F C 0.6431(12) 1.4494(10) 1.3120(9) 0.15(2) Uiso 1 1 d G . . . .
H92F H 0.640638 1.470463 1.333399 0.182 Uiso 1 1 calc R . . . .
C93F C 0.6747(9) 1.4210(7) 1.3213(7) 0.136(19) Uiso 1 1 d G . . . .
C94F C 0.6783(8) 1.3902(7) 1.2900(7) 0.142(19) Uiso 1 1 d G . . . .
N95F N 0.7098(11) 1.3617(9) 1.2994(9) 0.176(19) Uiso 1 1 d G . . . .
C96F C 0.7377(11) 1.3641(10) 1.3400(10) 0.127(17) Uiso 1 1 d DG . . . .
C97F C 0.7341(12) 1.3950(11) 1.3713(8) 0.145(19) Uiso 1 1 d G . . . .
H97F H 0.753121 1.396586 1.399094 0.175 Uiso 1 1 calc R . . . .
C98F C 0.7025(12) 1.4234(10) 1.3620(6) 0.160 Uiso 1 1 d DG . . . .
C86A C 1.2266(13) 1.5139(11) 0.8236(6) 0.160 Uiso 1 1 d D . . . .
C87A C 1.2627(13) 1.4894(13) 0.8338(8) 0.15(2) Uiso 1 1 d G . . . .
H87A H 1.284186 1.493741 0.861883 0.177 Uiso 1 1 calc R . . . .
C88A C 1.2672(12) 1.4587(12) 0.8030(10) 0.22(3) Uiso 1 1 d G . . . .
H88A H 1.291886 1.441988 0.809988 0.266 Uiso 1 1 calc R . . . .
C89A C 1.2358(12) 1.4524(10) 0.7620(9) 0.160 Uiso 1 1 d G . . . .
H89H H 1.238882 1.431380 0.740916 0.192 Uiso 1 1 calc R . . . .
C90A C 1.1997(9) 1.4768(7) 0.7518(6) 0.129(18) Uiso 1 1 d G . . . .
C91A C 1.1951(9) 1.5076(7) 0.7826(6) 0.15(2) Uiso 1 1 d G . . . .
N92A N 1.1591(12) 1.5320(9) 0.7724(8) 0.161(17) Uiso 1 1 d G . . . .
C93A C 1.1276(12) 1.5257(10) 0.7314(9) 0.160 Uiso 1 1 d DG . . . .
C94A C 1.1321(12) 1.4950(11) 0.7005(7) 0.160 Uiso 1 1 d G . . . .
H94A H 1.110629 1.490667 0.672504 0.192 Uiso 1 1 calc R . . . .
C95A C 1.1682(12) 1.4705(10) 0.7107(6) 0.160 Uiso 1 1 d DG . . . .
C88H C 0.4691(12) 1.2105(11) 0.2911(6) 0.160 Uiso 1 1 d D . . . .
C89H C 0.4282(14) 1.2299(11) 0.2874(9) 0.160 Uiso 1 1 d G . . . .
H89I H 0.424897 1.244665 0.311202 0.192 Uiso 1 1 calc R . . . .
C90H C 0.3923(12) 1.2278(11) 0.2488(11) 0.144(19) Uiso 1 1 d G . . . .
H90H H 0.364414 1.241059 0.246212 0.172 Uiso 1 1 calc R . . . .
C91H C 0.3972(11) 1.2062(12) 0.2139(9) 0.21(3) Uiso 1 1 d G . . . .
H91H H 0.372671 1.204712 0.187495 0.248 Uiso 1 1 calc R . . . .
C92H C 0.4381(9) 1.1867(8) 0.2176(6) 0.160 Uiso 1 1 d G . . . .
C93H C 0.4740(8) 1.1889(8) 0.2562(6) 0.15(2) Uiso 1 1 d G . . . .
N94H N 0.5148(10) 1.1694(10) 0.2599(7) 0.154(17) Uiso 1 1 d DG . . . .
C95H C 0.5197(11) 1.1478(10) 0.2251(9) 0.123(17) Uiso 1 1 d DG . . . .
C96H C 0.4838(13) 1.1457(12) 0.1865(8) 0.19(3) Uiso 1 1 d G . . . .
H96H H 0.487155 1.130931 0.162615 0.230 Uiso 1 1 calc R . . . .
C97H C 0.4430(12) 1.1651(12) 0.1827(6) 0.143(19) Uiso 1 1 d DG . . . .
C19F C 0.6940(14) 1.4715(13) 0.9777(11) 0.160 Uiso 1 1 d D . . . .
C35C C 0.3229(18) 0.9366(14) 0.6907(11) 0.122(17) Uiso 1 1 d D . . . .
O11E O 0.5398(16) 1.4407(14) 1.0974(12) 0.164(14) Uiso 1 1 d D . . . .
C18B C 1.264(2) 1.5110(18) 1.0903(12) 0.22(3) Uiso 1 1 d D . . . .
C120 C 0.6113(11) 1.1936(11) 1.1610(10) 0.078(12) Uiso 1 1 d D . . . .
C59D C 0.5802(17) 0.8002(16) 0.8863(12) 0.115(17) Uiso 1 1 d D . . . .
C2G C 0.7648(12) 1.2526(9) 1.2970(8) 0.15(2) Uiso 1 1 d D . . . .
C2H C 0.8134(12) 1.2519(10) 1.3254(7) 0.160 Uiso 1 1 d G . . . .
H2H H 0.831207 1.274096 1.352414 0.192 Uiso 1 1 calc R . . . .
C2I C 0.8359(9) 1.2188(10) 1.3143(6) 0.140(19) Uiso 1 1 d G . . . .
H2I H 0.869043 1.218292 1.333712 0.168 Uiso 1 1 calc R . . . .
C2J C 0.8098(8) 1.1863(9) 1.2748(6) 0.099(14) Uiso 1 1 d G . . . .
H2J H 0.825145 1.163636 1.267160 0.119 Uiso 1 1 calc R . . . .
C2K C 0.7612(7) 1.1870(7) 1.2463(6) 0.15(2) Uiso 1 1 d DG . . . .
C2L C 0.7388(8) 1.2201(7) 1.2574(7) 0.160 Uiso 1 1 d G . . . .
N112 N 0.6902(9) 1.2208(9) 1.2290(9) 0.156(16) Uiso 1 1 d G . . . .
C2M C 0.6641(8) 1.1883(11) 1.1895(8) 0.15(2) Uiso 1 1 d DG . . . .
C2N C 0.6866(9) 1.1552(10) 1.1784(6) 0.17(2) Uiso 1 1 d DG . . . .
H2N H 0.668779 1.133005 1.151351 0.209 Uiso 1 1 calc R . . . .
C2O C 0.7352(10) 1.1545(9) 1.2068(6) 0.17(2) Uiso 1 1 d G . . . .
N105 N 0.7513(19) 1.2919(14) 1.3059(13) 0.164(18) Uiso 1 1 d D . . . .
H105 H 0.736399 1.300030 1.283847 0.197 Uiso 1 1 calc R . . . .
C45G C 0.4184(12) 0.9463(9) 0.2897(7) 0.091(14) Uiso 1 1 d . . . . .
C40G C 0.4670(12) 0.9379(12) 0.3075(8) 0.15(2) Uiso 1 1 d DG . . . .
C41G C 0.4824(11) 0.9086(12) 0.2834(10) 0.22(3) Uiso 1 1 d G . . . .
H41G H 0.515625 0.902851 0.295572 0.264 Uiso 1 1 calc R . . . .
C42G C 0.4492(11) 0.8875(10) 0.2415(10) 0.15(2) Uiso 1 1 d G . . . .
H42G H 0.459726 0.867470 0.224985 0.176 Uiso 1 1 calc R . . . .
C43G C 0.4006(9) 0.8959(7) 0.2236(7) 0.17(2) Uiso 1 1 d G . . . .
C44G C 0.3852(9) 0.9252(7) 0.2477(7) 0.19(3) Uiso 1 1 d G . . . .
N48G N 0.3366(11) 0.9336(9) 0.2299(9) 0.150(16) Uiso 1 1 d DG . . . .
C49G C 0.3034(10) 0.9126(11) 0.1880(9) 0.16(2) Uiso 1 1 d DG . . . .
C50G C 0.3188(12) 0.8832(10) 0.1639(7) 0.18(3) Uiso 1 1 d G . . . .
H50G H 0.296113 0.868845 0.135220 0.219 Uiso 1 1 calc R . . . .
C51G C 0.3674(12) 0.8749(8) 0.1817(7) 0.15(2) Uiso 1 1 d DG . . . .
C47F C 0.6974(12) 1.5968(10) 1.2472(8) 0.123(17) Uiso 1 1 d D . . . .
C42F C 0.6685(13) 1.6225(13) 1.2269(8) 0.23(3) Uiso 1 1 d DG . . . .
C43F C 0.6606(13) 1.6601(12) 1.2491(10) 0.139(19) Uiso 1 1 d G . . . .
H43F H 0.640828 1.677670 1.235247 0.166 Uiso 1 1 calc R . . . .
C44F C 0.6815(12) 1.6720(9) 1.2917(10) 0.160 Uiso 1 1 d G . . . .
H44H H 0.676007 1.697718 1.306913 0.192 Uiso 1 1 calc R . . . .
C45F C 0.7103(9) 1.6463(8) 1.3120(7) 0.16(2) Uiso 1 1 d G . . . .
C46F C 0.7183(9) 1.6087(7) 1.2898(8) 0.160 Uiso 1 1 d G . . . .
N50F N 0.7471(12) 1.5830(10) 1.3101(11) 0.161(17) Uiso 1 1 d G . . . .
C51F C 0.7680(13) 1.5949(13) 1.3527(11) 0.22(3) Uiso 1 1 d DG . . . .
C52F C 0.7601(13) 1.6325(14) 1.3749(8) 0.16(2) Uiso 1 1 d G . . . .
H52F H 0.774357 1.640630 1.404017 0.194 Uiso 1 1 calc R . . . .
C53F C 0.7312(12) 1.6582(11) 1.3546(7) 0.160 Uiso 1 1 d G . . . .
C63C C 0.6747(10) 0.9036(10) 0.8488(8) 0.130(18) Uiso 1 1 d D . . . .
C58C C 0.6657(11) 0.9198(11) 0.8832(10) 0.23(3) Uiso 1 1 d G . . . .
C59C C 0.6986(13) 0.9178(11) 0.9212(9) 0.133(18) Uiso 1 1 d G . . . .
H59C H 0.692424 0.928873 0.944627 0.159 Uiso 1 1 calc R . . . .
C60C C 0.7405(11) 0.8998(9) 0.9248(6) 0.120(17) Uiso 1 1 d G . . . .
H60C H 0.763007 0.898475 0.950756 0.144 Uiso 1 1 calc R . . . .
C61C C 0.7496(8) 0.8837(7) 0.8905(5) 0.17(2) Uiso 1 1 d G . . . .
C62C C 0.7167(8) 0.8856(7) 0.8525(6) 0.16(2) Uiso 1 1 d G . . . .
N66C N 0.7257(11) 0.8695(9) 0.8181(5) 0.155(17) Uiso 1 1 d G . . . .
C67C C 0.7676(12) 0.8514(9) 0.8218(7) 0.087(13) Uiso 1 1 d DG . . . .
C68C C 0.8005(10) 0.8495(9) 0.8597(8) 0.127(17) Uiso 1 1 d G . . . .
H68C H 0.829165 0.837132 0.862234 0.153 Uiso 1 1 calc R . . . .
C69C C 0.7915(9) 0.8656(8) 0.8941(7) 0.16(2) Uiso 1 1 d DG . . . .
C55H C 0.2764(18) 1.089(2) 0.1779(10) 0.20(3) Uiso 1 1 d D . . . .
C61B C 1.025(2) 1.287(3) 0.8190(14) 0.25(4) Uiso 1 1 d D . . . .
H61A H 1.052875 1.287628 0.808336 0.375 Uiso 1 1 calc GR . . . .
H61B H 1.030802 1.271756 0.841099 0.375 Uiso 1 1 calc GR . . . .
H61C H 1.027202 1.319926 0.829675 0.375 Uiso 1 1 calc GR . . . .
N61D N 0.5326(16) 0.8046(13) 0.8589(11) 0.135(15) Uiso 1 1 d D . . . .
H61D H 0.520635 0.789963 0.832539 0.162 Uiso 1 1 calc R . . . .
C86B C 0.8776(10) 1.2174(10) 0.8220(6) 0.113(16) Uiso 1 1 d D . . . .
C87B C 0.8525(12) 1.2510(9) 0.8251(8) 0.133(18) Uiso 1 1 d G . . . .
H87B H 0.863842 1.273703 0.850955 0.159 Uiso 1 1 calc R . . . .
C88B C 0.8109(12) 1.2513(9) 0.7902(9) 0.133(18) Uiso 1 1 d G . . . .
H88B H 0.793774 1.274232 0.792324 0.160 Uiso 1 1 calc R . . . .
C89B C 0.7944(10) 1.2180(9) 0.7524(8) 0.117(16) Uiso 1 1 d G . . . .
H89D H 0.765946 1.218212 0.728553 0.141 Uiso 1 1 calc R . . . .
C90B C 0.8195(8) 1.1844(7) 0.7493(6) 0.17(2) Uiso 1 1 d G . . . .
C91B C 0.8611(7) 1.1841(8) 0.7841(6) 0.122(17) Uiso 1 1 d G . . . .
N92B N 0.8862(10) 1.1505(10) 0.7811(8) 0.141(15) Uiso 1 1 d G . . . .
C93B C 0.8697(12) 1.1172(9) 0.7432(10) 0.160 Uiso 1 1 d DG . . . .
C94B C 0.8280(13) 1.1175(9) 0.7084(8) 0.141(19) Uiso 1 1 d G . . . .
H94B H 0.816752 1.094793 0.682479 0.169 Uiso 1 1 calc R . . . .
C95B C 0.8030(11) 1.1511(10) 0.7114(6) 0.143(19) Uiso 1 1 d G . . . .
N21F N 0.7033(15) 1.4935(14) 1.0194(12) 0.158(17) Uiso 1 1 d D . . . .
H21F H 0.728392 1.489906 1.040164 0.190 Uiso 1 1 calc R . . . .
N4E N 0.4954(16) 1.5093(14) 1.1089(10) 0.147(16) Uiso 1 1 d D . . . .
H4EA H 0.499104 1.487368 1.121549 0.176 Uiso 1 1 calc R . . . .
C53G C 0.2562(13) 0.9244(12) 0.1633(10) 0.160 Uiso 1 1 d D . . . .
C74F C 0.7798(9) 1.2839(10) 1.1886(8) 0.113(16) Uiso 1 1 d . . . . .
C75F C 0.8020(11) 1.2543(12) 1.1716(11) 0.17(2) Uiso 1 1 d G . . . .
H75F H 0.835460 1.251797 1.188475 0.207 Uiso 1 1 calc R . . . .
C76F C 0.7751(13) 1.2284(11) 1.1300(12) 0.160 Uiso 1 1 d G . . . .
H76F H 0.790309 1.208215 1.118384 0.192 Uiso 1 1 calc R . . . .
C77F C 0.7261(12) 1.2321(9) 1.1053(9) 0.160 Uiso 1 1 d G . . . .
H77F H 0.707780 1.214454 1.076843 0.192 Uiso 1 1 calc R . . . .
C78F C 0.7039(9) 1.2617(7) 1.1223(6) 0.160 Uiso 1 1 d G . . . .
C79F C 0.7307(9) 1.2876(7) 1.1639(6) 0.19(3) Uiso 1 1 d G . . . .
N80F N 0.7085(11) 1.3172(9) 1.1809(6) 0.122(13) Uiso 1 1 d G . . . .
C81F C 0.6595(12) 1.3209(10) 1.1562(9) 0.16(2) Uiso 1 1 d DG . . . .
C82F C 0.6327(10) 1.2950(10) 1.1145(8) 0.160 Uiso 1 1 d G . . . .
H82G H 0.599176 1.297575 1.097684 0.192 Uiso 1 1 calc R . . . .
C83F C 0.6549(10) 1.2654(9) 1.0976(6) 0.128(17) Uiso 1 1 d DG . . . .
C30D C 0.5129(9) 0.7813(8) 0.5879(8) 0.126(17) Uiso 1 1 d D . . . .
C25D C 0.4878(10) 0.7883(9) 0.5502(9) 0.137(18) Uiso 1 1 d DG . . . .
C26D C 0.4969(12) 0.7687(11) 0.5168(7) 0.129(17) Uiso 1 1 d G . . . .
H26D H 0.479796 0.773575 0.491141 0.155 Uiso 1 1 calc R . . . .
C27D C 0.5310(11) 0.7421(10) 0.5210(6) 0.160 Uiso 1 1 d G . . . .
H27D H 0.537229 0.728707 0.498199 0.192 Uiso 1 1 calc R . . . .
C28D C 0.5561(8) 0.7350(7) 0.5586(6) 0.125(17) Uiso 1 1 d G . . . .
C29D C 0.5470(8) 0.7546(7) 0.5920(6) 0.15(2) Uiso 1 1 d G . . . .
N33D N 0.5721(10) 0.7475(9) 0.6296(6) 0.152(16) Uiso 1 1 d G . . . .
C34D C 0.6062(11) 0.7209(10) 0.6338(8) 0.111(15) Uiso 1 1 d DG . . . .
C35D C 0.6152(10) 0.7013(9) 0.6004(10) 0.15(2) Uiso 1 1 d G . . . .
H35D H 0.638557 0.683084 0.603297 0.178 Uiso 1 1 calc R . . . .
C36D C 0.5902(10) 0.7084(9) 0.5628(9) 0.200 Uiso 1 1 d DG . . . .
C73G C 0.1167(11) 1.0482(10) 0.3518(7) 0.129(18) Uiso 1 1 d . . . . .
C74G C 0.0949(11) 1.0777(10) 0.3695(10) 0.117(16) Uiso 1 1 d G . . . .
H74G H 0.072096 1.091491 0.353177 0.140 Uiso 1 1 calc R . . . .
C75G C 0.1066(11) 1.0870(9) 0.4110(10) 0.137(18) Uiso 1 1 d G . . . .
H75G H 0.091756 1.107104 0.423099 0.164 Uiso 1 1 calc R . . . .
C76G C 0.1400(11) 1.0668(10) 0.4349(8) 0.15(2) Uiso 1 1 d G . . . .
H76G H 0.148025 1.073111 0.463299 0.176 Uiso 1 1 calc R . . . .
C77G C 0.1618(8) 1.0373(7) 0.4173(6) 0.106(15) Uiso 1 1 d G . . . .
C78G C 0.1501(8) 1.0280(7) 0.3757(6) 0.124(17) Uiso 1 1 d G . . . .
N79G N 0.1719(11) 0.9986(9) 0.3581(8) 0.125(13) Uiso 1 1 d DG . . . .
C80G C 0.2053(12) 0.9784(9) 0.3819(10) 0.19(3) Uiso 1 1 d DG . . . .
C81G C 0.2170(11) 0.9876(10) 0.4235(10) 0.20(3) Uiso 1 1 d G . . . .
H81G H 0.239804 0.973845 0.439798 0.244 Uiso 1 1 calc R . . . .
C82G C 0.1952(11) 1.0171(10) 0.4411(7) 0.104(15) Uiso 1 1 d DG . . . .
N20B N 1.2374(13) 1.5158(14) 1.0525(12) 0.158(17) Uiso 1 1 d D . . . .
H20B H 1.244092 1.502892 1.032007 0.189 Uiso 1 1 calc R . . . .
O19A O 1.1902(14) 1.4130(13) 1.1181(11) 0.160 Uiso 1 1 d D . . . .
O13 O 0.9353(15) 1.7725(13) 1.1618(11) 0.162(14) Uiso 1 1 d D . . . .
C10F C 0.8542(9) 1.4364(9) 1.0609(6) 0.160 Uiso 1 1 d D . . . .
C5F C 0.8866(10) 1.4082(11) 1.0638(8) 0.19(3) Uiso 1 1 d DG . . . .
C6F C 0.8737(11) 1.3702(10) 1.0298(10) 0.131(18) Uiso 1 1 d G . . . .
H6F H 0.895841 1.350896 1.031779 0.158 Uiso 1 1 calc R . . . .
C7F C 0.8285(11) 1.3603(8) 0.9931(9) 0.160 Uiso 1 1 d G . . . .
H7F H 0.819700 1.334306 0.969872 0.192 Uiso 1 1 calc R . . . .
C8F C 0.7961(9) 1.3885(7) 0.9902(6) 0.210 Uiso 1 1 d DG . . . .
C9F C 0.8090(8) 1.4265(7) 1.0242(6) 0.16(2) Uiso 1 1 d G . . . .
N13F N 0.7766(10) 1.4547(8) 1.0213(8) 0.181(19) Uiso 1 1 d DG . . . .
C14F C 0.7314(10) 1.4449(10) 0.9845(10) 0.160 Uiso 1 1 d DG . . . .
C15F C 0.7185(10) 1.4068(11) 0.9506(8) 0.160 Uiso 1 1 d G . . . .
H15F H 0.687628 1.400106 0.925480 0.192 Uiso 1 1 calc R . . . .
C16F C 0.7509(10) 1.3786(10) 0.9535(7) 0.19(2) Uiso 1 1 d DG . . . .
C63G C 0.2594(19) 1.0279(17) 0.2896(15) 0.110(16) Uiso 1 1 d . . . . .
H63A H 0.271141 1.022120 0.316352 0.165 Uiso 1 1 calc GR . . . .
H63B H 0.240099 1.050574 0.289562 0.165 Uiso 1 1 calc GR . . . .
H63C H 0.292256 1.041843 0.284412 0.165 Uiso 1 1 calc GR . . . .
C71G C 0.0859(19) 1.0467(17) 0.2848(10) 0.108(16) Uiso 1 1 d D . . . .
C29F C 0.7397(17) 1.5586(15) 1.1291(13) 0.108(15) Uiso 1 1 d D . . . .
H29A H 0.740015 1.589436 1.123794 0.162 Uiso 1 1 calc GR . . . .
H29B H 0.776793 1.557343 1.135732 0.162 Uiso 1 1 calc GR . . . .
H29C H 0.729791 1.556194 1.152194 0.162 Uiso 1 1 calc GR . . . .
O69B O 1.1037(15) 1.1157(14) 0.8071(12) 0.179(15) Uiso 1 1 d D . . . .
C68A C 1.0007(16) 1.5694(14) 0.7991(10) 2.0(10) Uiso 1 1 d D . . . .
C18A C 1.1594(15) 1.4156(12) 1.0836(12) 0.160 Uiso 1 1 d D . . . .
C71A C 1.0703(8) 1.5981(9) 0.8724(7) 0.23(3) Uiso 1 1 d D . . . .
C72A C 1.0473(10) 1.6286(11) 0.8871(10) 0.123(17) Uiso 1 1 d G . . . .
H72A H 1.012942 1.629137 0.869429 0.147 Uiso 1 1 calc R . . . .
C73A C 1.0745(13) 1.6585(11) 0.9277(11) 0.16(2) Uiso 1 1 d G . . . .
H73A H 1.058765 1.679347 0.937703 0.197 Uiso 1 1 calc R . . . .
C74A C 1.1247(12) 1.6577(9) 0.9536(8) 0.15(2) Uiso 1 1 d G . . . .
H74A H 1.143304 1.678099 0.981280 0.183 Uiso 1 1 calc R . . . .
C75A C 1.1477(9) 1.6271(7) 0.9389(6) 0.17(2) Uiso 1 1 d G . . . .
C76A C 1.1205(8) 1.5973(7) 0.8983(6) 0.118(17) Uiso 1 1 d G . . . .
N77A N 1.1435(10) 1.5668(8) 0.8837(6) 0.132(14) Uiso 1 1 d DG . . . .
C78A C 1.1937(11) 1.5660(10) 0.9095(8) 0.116(16) Uiso 1 1 d DG . . . .
C79A C 1.2209(9) 1.5958(10) 0.9501(8) 0.160 Uiso 1 1 d G . . . .
H79A H 1.255235 1.595326 0.967794 0.192 Uiso 1 1 calc R . . . .
C80A C 1.1979(9) 1.6264(9) 0.9648(6) 0.21(3) Uiso 1 1 d DG . . . .
C85G C 0.2237(17) 0.9485(17) 0.3588(12) 0.16(2) Uiso 1 1 d D . . . .
C51B C 0.8961(14) 1.3070(17) 0.6981(17) 0.15(2) Uiso 1 1 d D . . . .
O7RA O 1.2959(15) 1.4808(14) 1.2992(12) 0.160 Uiso 1 1 d . . . . .
C49D C 0.5029(13) 0.7108(16) 0.7279(14) 0.118(16) Uiso 1 1 d D . . . .
H49A H 0.471723 0.715120 0.707601 0.176 Uiso 1 1 calc GR . . . .
H49B H 0.495053 0.707011 0.751631 0.176 Uiso 1 1 calc GR . . . .
H49C H 0.507814 0.681783 0.715413 0.176 Uiso 1 1 calc GR . . . .
N53B N 0.915(2) 1.2815(17) 0.7276(13) 0.22(2) Uiso 1 1 d D . . . .
H53B H 0.912409 1.287981 0.751309 0.264 Uiso 1 1 calc R . . . .
C22D C 0.4305(11) 0.8266(9) 0.5089(11) 0.160 Uiso 1 1 d D . . . .
O97E O 1.0742(14) 1.6794(10) 1.4011(12) 0.176(15) Uiso 1 1 d D . . . .
S94E S 1.1061(8) 1.7263(8) 1.4026(6) 0.181(7) Uiso 1 1 d D . . . .
C4MA C 0.398(2) 0.814(2) 0.6517(14) 0.18(2) Uiso 1 1 d D . . . .
H4MA H 0.422913 0.796020 0.657292 0.268 Uiso 1 1 calc GR . . . .
H4MB H 0.382861 0.815659 0.672527 0.268 Uiso 1 1 calc GR . . . .
H4MC H 0.418224 0.846568 0.652546 0.268 Uiso 1 1 calc GR . . . .
C12D C 0.4890(13) 0.9677(15) 0.6374(12) 0.160 Uiso 1 1 d D . . . .
H12G H 0.499648 0.999811 0.656340 0.240 Uiso 1 1 calc GR . . . .
H12H H 0.485803 0.970853 0.610374 0.240 Uiso 1 1 calc GR . . . .
H12I H 0.517355 0.954199 0.648045 0.240 Uiso 1 1 calc GR . . . .
C10D C 0.3914(11) 0.9396(10) 0.5999(7) 0.160 Uiso 1 1 d D . . . .
C5D C 0.3586(14) 0.9654(12) 0.6051(9) 0.21(3) Uiso 1 1 d G . . . .
C6D C 0.3123(14) 0.9617(13) 0.5715(12) 0.68(17) Uiso 1 1 d G . . . .
H6D H 0.289864 0.979366 0.575099 0.812 Uiso 1 1 calc R . . . .
C7D C 0.2988(11) 0.9321(12) 0.5327(10) 0.27(4) Uiso 1 1 d G . . . .
H7D H 0.267104 0.929577 0.509758 0.326 Uiso 1 1 calc R . . . .
C8D C 0.3316(8) 0.9063(8) 0.5275(7) 0.17(2) Uiso 1 1 d G . . . .
C9D C 0.3779(8) 0.9100(7) 0.5611(6) 0.095(14) Uiso 1 1 d DG . . . .
N13D N 0.4107(10) 0.8842(9) 0.5559(7) 0.19(2) Uiso 1 1 d DG . . . .
C14D C 0.3972(13) 0.8546(10) 0.5171(9) 0.200 Uiso 1 1 d DG . . . .
C15D C 0.3508(13) 0.8509(10) 0.4835(7) 0.15(2) Uiso 1 1 d G . . . .
H15D H 0.341607 0.830651 0.456947 0.178 Uiso 1 1 calc R . . . .
C16D C 0.3180(10) 0.8767(10) 0.4887(6) 0.19(3) Uiso 1 1 d DG . . . .
C90C C 0.6442(14) 0.9475(11) 0.7032(12) 0.16(2) Uiso 1 1 d D . . . .
O37H O 0.2368(15) 1.1869(13) 0.5286(10) 0.160 Uiso 1 1 d D . . . .
O20G O 0.5797(16) 1.1654(15) 0.6018(12) 0.197(17) Uiso 1 1 d D . . . .
O11G O 0.4492(16) 1.2371(14) 0.4485(12) 0.195(17) Uiso 1 1 d D . . . .
O72H O 0.6037(14) 1.0150(12) 0.3007(10) 0.160 Uiso 1 1 d D . . . .
C18H C 0.6249(17) 1.0520(16) 0.6455(13) 0.115(16) Uiso 1 1 d D . . . .
H18C H 0.595843 1.047338 0.656072 0.138 Uiso 1 1 calc R . . . .
H18D H 0.637597 1.085863 0.644720 0.138 Uiso 1 1 calc R . . . .
C65C C 0.6069(18) 0.8628(16) 0.7779(11) 0.138(19) Uiso 1 1 d D . . . .
H65A H 0.571377 0.852007 0.780348 0.206 Uiso 1 1 calc GR . . . .
H65B H 0.623267 0.838040 0.780711 0.206 Uiso 1 1 calc GR . . . .
H65C H 0.600356 0.867624 0.750957 0.206 Uiso 1 1 calc GR . . . .
O14 O 0.6629(16) 1.2736(13) 0.3780(13) 0.185(16) Uiso 1 1 d D . . . .
C51C C 0.4992(18) 1.0451(16) 0.9496(12) 0.132(18) Uiso 1 1 d D . . . .
H51A H 0.503532 1.020467 0.963868 0.158 Uiso 1 1 calc R . . . .
H51B H 0.535691 1.063091 0.950012 0.158 Uiso 1 1 calc R . . . .
O190 O 1.202(3) 1.562(2) 1.213(2) 0.29(3) Uiso 1 1 d . . . . .
O70F O 0.947(2) 1.4018(18) 1.4124(10) 0.24(2) Uiso 1 1 d D . . . .
C81E C 0.9003(15) 1.6483(15) 1.1696(10) 0.105(15) Uiso 1 1 d D . . . .
O15 O 0.7256(16) 1.4490(14) 1.4351(12) 0.205(18) Uiso 1 1 d D . . . .
O17G O 0.4437(15) 1.2481(12) 0.6162(11) 0.160 Uiso 1 1 d D . . . .
O114 O 1.0973(16) 1.0189(13) 0.9397(10) 0.184(16) Uiso 1 1 d D . . . .
N85A N 1.2070(16) 1.5334(14) 0.8489(10) 0.137(15) Uiso 1 1 d D . . . .
H85A H 1.181917 1.545245 0.837484 0.165 Uiso 1 1 calc R . . . .
O16 O 1.1328(18) 1.0300(13) 0.8892(13) 0.222(19) Uiso 1 1 d D . . . .
N83E N 0.9228(13) 1.6708(13) 1.2124(8) 0.128(14) Uiso 1 1 d D . . . .
H83E H 0.906852 1.689412 1.220704 0.154 Uiso 1 1 calc R . . . .
C71F C 0.846(2) 1.3177(15) 1.2642(13) 0.160 Uiso 1 1 d D . . . .
C67B C 1.047(2) 1.091(2) 0.6662(18) 0.16(2) Uiso 1 1 d D . . . .
O3B O 1.4016(15) 1.3195(13) 0.9790(11) 0.160 Uiso 1 1 d D . . . .
S3 S 0.8270(7) 1.1590(6) 0.4109(5) 0.160 Uiso 1 1 d D . . . .
O34F O 0.5454(15) 1.6168(13) 1.0087(10) 0.187(16) Uiso 1 1 d D . . . .
C35G C 0.712(4) 0.996(3) 0.503(3) 0.45(9) Uiso 1 1 d D . . . .
N6 N 0.2640(12) 0.7427(14) 0.8059(11) 0.141(15) Uiso 1 1 d D . . . .
H6 H 0.261674 0.717614 0.787991 0.170 Uiso 1 1 calc R . . . .
O54D O 0.7368(16) 0.7423(14) 0.8894(13) 0.162(14) Uiso 1 1 d D . . . .
N4A N 0.9097(17) 1.4420(18) 0.9535(11) 0.20(2) Uiso 1 1 d D . . . .
H4A H 0.905928 1.415235 0.936628 0.237 Uiso 1 1 calc R . . . .
C38D C 0.629(3) 0.654(2) 0.529(2) 0.19(3) Uiso 1 1 d D . . . .
C2P C 0.7045(18) 1.2651(14) 0.3962(11) 0.160 Uiso 1 1 d D . . . .
O36C O 0.3057(16) 0.9617(15) 0.7064(13) 0.167(14) Uiso 1 1 d . . . . .
C22H C 0.4426(18) 1.0693(15) 0.5561(12) 0.129(17) Uiso 1 1 d D . . . .
C35E C 0.8788(15) 1.3563(13) 1.1474(11) 0.160 Uiso 1 1 d D . . . .
O20H O 0.6895(13) 1.0658(11) 0.7094(9) 0.126(11) Uiso 1 1 d D . . . .
O7AA O 0.3342(12) 0.8347(11) 0.3492(9) 0.121(10) Uiso 1 1 d . . . . .
N198 N 0.1183(17) 1.0380(16) 0.3192(14) 0.155(17) Uiso 1 1 d D . . . .
H198 H 0.141543 1.024024 0.316814 0.185 Uiso 1 1 calc R . . . .
C55D C 0.764(2) 0.760(2) 0.9321(14) 0.18(2) Uiso 1 1 d D . . . .
H55A H 0.737203 0.759295 0.944571 0.215 Uiso 1 1 calc R . . . .
H55C H 0.791150 0.794006 0.941296 0.215 Uiso 1 1 calc R . . . .
O88C O 0.6446(14) 0.8551(12) 0.5807(8) 0.160 Uiso 1 1 d D . . . .
N71 N 0.614(2) 1.2660(19) 0.295(2) 0.24(3) Uiso 1 1 d D . . . .
H71 H 0.638362 1.252741 0.305272 0.286 Uiso 1 1 calc R . . . .
O23H O 0.4602(15) 1.1003(12) 0.5899(9) 0.160 Uiso 1 1 d D . . . .
C66A C 0.8399(16) 1.4908(15) 0.6040(13) 0.18(2) Uiso 1 1 d D . . . .
O17 O 0.3148(14) 0.7864(12) 0.8822(10) 0.161(14) Uiso 1 1 d D . . . .
O96E O 1.1117(13) 1.7658(10) 1.4314(10) 0.144(12) Uiso 1 1 d D . . . .
C2Q C 0.505(2) 1.5544(19) 1.1776(14) 0.15(2) Uiso 1 1 d D . . . .
H2QA H 0.495818 1.523434 1.183719 0.220 Uiso 1 1 calc GR . . . .
H2QB H 0.484671 1.572897 1.186329 0.220 Uiso 1 1 calc GR . . . .
H2QC H 0.545018 1.573106 1.192386 0.220 Uiso 1 1 calc GR . . . .
C2R C 0.898(2) 1.7879(19) 1.1485(10) 0.19(3) Uiso 1 1 d D . . . .
C65A C 0.8750(16) 1.5110(14) 0.6492(11) 0.160 Uiso 1 1 d D . . . .
H65D H 0.895536 1.546521 0.657322 0.192 Uiso 1 1 calc R . . . .
H65E H 0.851807 1.504604 0.664684 0.192 Uiso 1 1 calc R . . . .
O5AA O 0.8340(18) 1.4521(15) 0.5824(13) 0.219(19) Uiso 1 1 d D . . . .
O67A O 0.812(2) 1.5133(18) 0.5863(13) 0.28(3) Uiso 1 1 d D . . . .
C33C C 0.1645(16) 0.9219(13) 0.5551(13) 0.103(14) Uiso 1 1 d D . . . .
C2S C 0.4883(16) 1.5447(14) 1.1329(15) 0.18(3) Uiso 1 1 d D . . . .
C47G C 0.365(3) 0.948(2) 0.3234(18) 0.16(2) Uiso 1 1 d . . . . .
H47C H 0.352666 0.912407 0.311927 0.247 Uiso 1 1 calc GR . . . .
H47D H 0.333491 0.957750 0.312593 0.247 Uiso 1 1 calc GR . . . .
H47E H 0.379482 0.956643 0.353425 0.247 Uiso 1 1 calc GR . . . .
C50B C 0.7947(14) 1.4168(16) 0.6531(11) 0.15(2) Uiso 1 1 d D . . . .
H50A H 0.794864 1.384526 0.641765 0.181 Uiso 1 1 calc R . . . .
H50B H 0.813648 1.440964 0.642320 0.181 Uiso 1 1 calc R . . . .
O18 O 0.8856(14) 0.8614(13) 0.6505(9) 0.184(16) Uiso 1 1 d D . . . .
N55G N 0.2380(13) 0.9419(12) 0.1925(12) 0.126(13) Uiso 1 1 d D . . . .
H55G H 0.253079 0.938521 0.216882 0.151 Uiso 1 1 calc R . . . .
N20E N 0.6218(15) 1.3710(17) 1.0113(14) 0.175(19) Uiso 1 1 d D . . . .
H20E H 0.614468 1.380455 1.032436 0.210 Uiso 1 1 calc R . . . .
N4C N 0.4866(18) 0.610(2) 0.6119(15) 0.35(5) Uiso 1 1 d D . . . .
H4C H 0.461591 0.603259 0.622038 0.422 Uiso 1 1 calc R . . . .
O69A O 0.9739(18) 1.5952(16) 0.7913(14) 0.204(17) Uiso 1 1 d D . . . .
C34A C 1.2428(14) 1.2629(13) 0.9063(8) 0.29(5) Uiso 1 1 d D . . . .
O57D O 0.8272(19) 0.7222(18) 0.9274(13) 0.23(2) Uiso 1 1 d D . . . .
O50C O 0.4586(16) 1.0222(14) 0.9085(12) 0.177(15) Uiso 1 1 d D . . . .
C33E C 0.720(2) 1.2003(16) 0.9824(18) 0.160 Uiso 1 1 d D . . . .
O11A O 0.9733(16) 1.3944(14) 0.9734(13) 0.165(14) Uiso 1 1 d D . . . .
C85H C 0.5182(13) 1.2112(12) 0.3624(10) 0.15(2) Uiso 1 1 d D . . . .
C18E C 0.5800(14) 1.3703(12) 0.9734(11) 0.160 Uiso 1 1 d D . . . .
C12G C 0.444(3) 1.192(2) 0.4286(19) 0.25(4) Uiso 1 1 d D . . . .
H12S H 0.439804 1.170255 0.445447 0.374 Uiso 1 1 calc GR . . . .
H12T H 0.478115 1.194381 0.424298 0.374 Uiso 1 1 calc GR . . . .
H12U H 0.411936 1.178471 0.402023 0.374 Uiso 1 1 calc GR . . . .
C2T C 0.1532(17) 0.6364(13) 0.6674(11) 0.160 Uiso 1 1 d D . . . .
O19 O 0.1178(14) 0.6181(11) 0.6309(9) 0.160 Uiso 1 1 d D . . . .
O1A O 0.1891(19) 0.6195(16) 0.6837(13) 0.27(2) Uiso 1 1 d D . . . .
C52C C 0.4814(16) 1.0769(14) 0.9690(13) 0.16(2) Uiso 1 1 d D . . . .
O53C O 0.4402(13) 1.0875(12) 0.9517(10) 0.155(13) Uiso 1 1 d D . . . .
C31 C 1.0389(16) 1.6876(14) 1.0332(12) 0.20(3) Uiso 1 1 d D . . . .
O17F O 0.7378(14) 1.3366(11) 0.9214(9) 0.160 Uiso 1 1 d D . . . .
O54C O 0.5042(15) 1.1009(13) 1.0070(10) 0.176(15) Uiso 1 1 d D . . . .
C19H C 0.6732(14) 1.0421(15) 0.6728(10) 0.097(15) Uiso 1 1 d D . . . .
O113 O 0.7183(13) 1.8557(11) 1.1726(11) 0.160 Uiso 1 1 d D . . . .
C44A C 1.1779(18) 1.3727(14) 0.8371(14) 0.111(16) Uiso 1 1 d D . . . .
H44E H 1.211163 1.393279 0.862324 0.167 Uiso 1 1 calc GR . . . .
H44F H 1.150684 1.388363 0.831809 0.167 Uiso 1 1 calc GR . . . .
H44G H 1.188249 1.367981 0.813984 0.167 Uiso 1 1 calc GR . . . .
O17E O 0.4790(15) 1.4737(12) 0.9277(9) 0.160 Uiso 1 1 d D . . . .
O58D O 0.8049(16) 0.7242(14) 0.9802(11) 0.168(14) Uiso 1 1 d D . . . .
S117 S 0.0485(7) 0.7540(6) 0.6715(5) 0.160 Uiso 1 1 d D . . . .
C18F C 0.701(3) 1.320(3) 0.8783(14) 0.22(3) Uiso 1 1 d D . . . .
C36F C 0.5478(15) 1.6966(12) 1.0447(11) 0.144(19) Uiso 1 1 d D . . . .
O1B O 0.5955(12) 1.2236(11) 1.1773(9) 0.141(12) Uiso 1 1 d D . . . .
O1C O 0.5931(12) 1.1691(12) 1.1255(9) 0.154(13) Uiso 1 1 d D . . . .
C56D C 0.794(3) 0.725(3) 0.9433(17) 0.30(5) Uiso 1 1 d D . . . .
O38F O 0.5339(18) 1.7178(15) 1.0693(13) 0.23(2) Uiso 1 1 d D . . . .
O37F O 0.5900(15) 1.7148(13) 1.0386(12) 0.192(16) Uiso 1 1 d D . . . .
O21H O 0.6921(12) 1.0174(10) 0.6559(8) 0.106(9) Uiso 1 1 d D . . . .
C69G C 0.001(2) 1.0500(18) 0.1240(17) 0.15(2) Uiso 1 1 d D . . . .
O54H O 0.1172(13) 1.1384(14) 0.1827(10) 0.185(16) Uiso 1 1 d D . . . .
C12A C 0.995(3) 1.3665(18) 0.9549(17) 0.18(2) Uiso 1 1 d D . . . .
H12J H 1.025755 1.387563 0.950794 0.273 Uiso 1 1 calc GR . . . .
H12K H 0.965873 1.344233 0.928215 0.273 Uiso 1 1 calc GR . . . .
H12L H 1.008760 1.347620 0.972441 0.273 Uiso 1 1 calc GR . . . .
C75D C 0.2889(12) 0.8458(13) 0.7605(9) 0.18(2) Uiso 1 1 d D . . . .
O74D O 0.390(2) 0.9182(19) 0.9122(13) 0.24(2) Uiso 1 1 d D . . . .
O19B O 1.2513(14) 1.5223(12) 1.1189(11) 0.160 Uiso 1 1 d D . . . .
O1D O -0.0158(12) 0.9076(13) 0.1773(11) 0.157(13) Uiso 1 1 d D . . . .
O3C O 0.5704(14) 0.6033(13) 0.6163(10) 0.160(13) Uiso 1 1 d D . . . .
O84H O 0.6568(13) 1.2283(12) 0.4955(9) 0.160 Uiso 1 1 d D . . . .
N4B N 1.369(2) 1.3815(18) 0.9653(11) 0.20(2) Uiso 1 1 d D . . . .
H4B H 1.355667 1.394430 0.946333 0.240 Uiso 1 1 calc R . . . .
C2U C 1.3098(16) 1.6009(15) 0.8297(11) 0.110(15) Uiso 1 1 d D . . . .
H2U H 1.331867 1.603068 0.857099 0.131 Uiso 1 1 calc R . . . .
C2V C 0.5372(16) 0.6030(14) 0.6312(11) 0.36(6) Uiso 1 1 d D . . . .
C2W C 0.5449(19) 0.5951(19) 0.6731(11) 0.160 Uiso 1 1 d D . . . .
H2WA H 0.519019 0.562693 0.668840 0.240 Uiso 1 1 calc GR . . . .
H2WB H 0.537146 0.619769 0.689102 0.240 Uiso 1 1 calc GR . . . .
H2WC H 0.583233 0.597858 0.688013 0.240 Uiso 1 1 calc GR . . . .
C2X C 1.396(2) 1.3419(19) 0.9140(14) 0.160 Uiso 1 1 d D . . . .
H2XA H 1.374750 1.358877 0.899182 0.240 Uiso 1 1 calc GR . . . .
H2XB H 1.382102 1.307882 0.897246 0.240 Uiso 1 1 calc GR . . . .
H2XC H 1.435640 1.357546 0.919404 0.240 Uiso 1 1 calc GR . . . .
C169 C 0.736(2) 1.415(2) 0.647(2) 0.19(3) Uiso 1 1 d D . . . .
O19E O 0.5725(15) 1.3457(12) 0.9397(10) 0.160 Uiso 1 1 d D . . . .
N57F N 0.8040(16) 1.5395(13) 1.3468(11) 0.160 Uiso 1 1 d D . . . .
H57F H 0.782969 1.536535 1.321346 0.192 Uiso 1 1 calc R . . . .
O1E O 0.7341(15) 1.2858(11) 0.4344(10) 0.160 Uiso 1 1 d D . . . .
O80E O 0.7552(17) 1.6560(15) 1.0449(10) 0.203(18) Uiso 1 1 d D . . . .
C2Y C 0.9560(17) 1.3793(18) 1.1052(16) 0.160 Uiso 1 1 d D . . . .
C18G C 0.426(2) 1.2135(18) 0.6346(15) 0.15(2) Uiso 1 1 d D . . . .
C85F C 0.6515(17) 1.2400(14) 1.0279(11) 0.160 Uiso 1 1 d D . . . .
H85C H 0.619589 1.233501 1.002130 0.240 Uiso 1 1 calc GR . . . .
H85D H 0.668203 1.215757 1.024561 0.240 Uiso 1 1 calc GR . . . .
H85E H 0.679222 1.272534 1.035038 0.240 Uiso 1 1 calc GR . . . .
N4H N 0.4749(14) 0.8877(12) 0.4127(9) 0.160 Uiso 1 1 d D . . . .
H4H H 0.440190 0.883086 0.397430 0.192 Uiso 1 1 calc R . . . .
O88D O 0.2049(14) 0.6774(12) 0.5567(8) 0.160 Uiso 1 1 d D . . . .
O17C O 0.4104(14) 0.6440(12) 0.4341(9) 0.160 Uiso 1 1 d D . . . .
C89C C 0.614(2) 0.879(2) 0.5578(12) 0.160 Uiso 1 1 d D . . . .
H89A H 0.590457 0.887323 0.570852 0.240 Uiso 1 1 calc GR . . . .
H89B H 0.589741 0.857083 0.529725 0.240 Uiso 1 1 calc GR . . . .
H89C H 0.639241 0.908437 0.557044 0.240 Uiso 1 1 calc GR . . . .
O205 O 0.6969(18) 1.378(2) 0.6113(17) 0.33(3) Uiso 1 1 d D . . . .
O267 O 0.724(2) 1.4388(19) 0.6661(16) 0.27(3) Uiso 1 1 d D . . . .
C2Z C 0.8692(15) 1.4641(14) 0.9354(13) 0.160 Uiso 1 1 d D . . . .
O19C O 0.2942(15) 0.7375(14) 0.4684(10) 0.25(2) Uiso 1 1 d D . . . .
O84A O 1.2481(15) 1.5141(13) 0.9010(12) 0.161(14) Uiso 1 1 d D . . . .
O3A O 0.8578(18) 1.4942(15) 0.9534(12) 0.201(17) Uiso 1 1 d D . . . .
O20F O 0.661(4) 1.482(7) 0.951(7) 1.2(3) Uiso 1 1 d D . . . .
C18C C 0.3127(15) 0.7244(14) 0.4998(14) 0.16(2) Uiso 1 1 d D . . . .
C30 C 0.839(2) 1.4449(19) 0.8891(11) 0.160 Uiso 1 1 d D . . . .
H30A H 0.827802 1.469752 0.878461 0.240 Uiso 1 1 calc GR . . . .
H30B H 0.805859 1.415712 0.881041 0.240 Uiso 1 1 calc GR . . . .
H30D H 0.863837 1.436680 0.877636 0.240 Uiso 1 1 calc GR . . . .
O17B O 1.3775(14) 1.4320(13) 1.1585(9) 0.160 Uiso 1 1 d D . . . .
C69D C 0.439(3) 0.792(2) 0.754(2) 0.18(3) Uiso 1 1 d . . . . .
H69A H 0.398758 0.776598 0.737053 0.277 Uiso 1 1 calc GR . . . .
H69B H 0.458225 0.773505 0.744627 0.277 Uiso 1 1 calc GR . . . .
H69C H 0.452540 0.825315 0.752563 0.277 Uiso 1 1 calc GR . . . .
O3F O 0.969(3) 1.346(2) 1.093(2) 0.33(3) Uiso 1 1 d D . . . .
C32 C 0.994(2) 1.398(2) 1.1506(17) 0.22(3) Uiso 1 1 d D . . . .
H32D H 1.000122 1.370839 1.160290 0.334 Uiso 1 1 calc GR . . . .
H32E H 0.977569 1.413782 1.165915 0.334 Uiso 1 1 calc GR . . . .
H32G H 1.030311 1.421667 1.155094 0.334 Uiso 1 1 calc GR . . . .
O66E O 0.8651(14) 1.7623(12) 1.4091(9) 0.152(13) Uiso 1 1 d D . . . .
C4HA C 0.596(2) 1.2918(18) 0.3176(14) 0.16(2) Uiso 1 1 d D . . . .
H4HA H 0.608770 1.300715 0.346586 0.192 Uiso 1 1 calc R . . . .
N25 N 0.554(2) 1.285(2) 0.2528(15) 0.22(2) Uiso 1 1 d D . . . .
H25 H 0.532885 1.288504 0.229957 0.258 Uiso 1 1 calc R . . . .
C3EA C 0.590(3) 1.263(2) 0.2560(17) 0.22(3) Uiso 1 1 d D . . . .
H3EA H 0.597054 1.247918 0.234297 0.258 Uiso 1 1 calc R . . . .
O54F O 0.7340(19) 1.6868(18) 1.3838(16) 0.22(2) Uiso 1 1 d . . . . .
C9LA C 0.557(2) 1.3028(18) 0.2912(19) 0.18(2) Uiso 1 1 d D . . . .
H9LA H 0.535003 1.319441 0.297839 0.216 Uiso 1 1 calc R . . . .
C70G C -0.051(2) 1.009(2) 0.122(2) 0.18(2) Uiso 1 1 d D . . . .
C33 C 1.3914(14) 1.3440(14) 0.9547(12) 0.160 Uiso 1 1 d D . . . .
O33A O 1.3159(13) 1.2649(12) 1.0462(9) 0.160 Uiso 1 1 d D . . . .
C57A C 1.064(3) 1.421(2) 0.8122(16) 0.18(2) Uiso 1 1 d D . . . .
H57A H 1.074637 1.451044 0.833375 0.276 Uiso 1 1 calc GR . . . .
H57B H 1.083365 1.400687 0.824189 0.276 Uiso 1 1 calc GR . . . .
H57D H 1.023328 1.402732 0.801534 0.276 Uiso 1 1 calc GR . . . .
O1F O 0.7316(12) 1.5130(11) 1.4033(10) 0.148(12) Uiso 1 1 d D . . . .
O111 O 0.7931(13) 1.9309(10) 1.1916(10) 0.160 Uiso 1 1 d D . . . .
C36G C 0.747(2) 1.0109(19) 0.4789(18) 0.142(19) Uiso 1 1 d D . . . .
O1G O 1.1659(12) 1.8133(11) 0.9283(9) 0.160 Uiso 1 1 d D . . . .
O1H O 1.0784(12) 1.7474(11) 0.8959(10) 0.160 Uiso 1 1 d D . . . .
C71C C 0.8714(18) 0.856(2) 0.9396(9) 0.160 Uiso 1 1 d D . . . .
H71A H 0.894820 0.879649 0.930829 0.192 Uiso 1 1 calc R . . . .
H71B H 0.862302 0.822917 0.922738 0.192 Uiso 1 1 calc R . . . .
O1I O 1.1013(13) 1.8017(12) 0.8586(9) 0.160 Uiso 1 1 d D . . . .
C12C C 0.440(3) 0.7150(17) 0.6253(19) 0.23(3) Uiso 1 1 d D . . . .
H12A H 0.454022 0.722709 0.655252 0.340 Uiso 1 1 calc GR . . . .
H12B H 0.409797 0.726184 0.614740 0.340 Uiso 1 1 calc GR . . . .
H12C H 0.470778 0.731295 0.618435 0.340 Uiso 1 1 calc GR . . . .
O98A O 1.1616(15) 1.3831(12) 0.6715(13) 0.203(17) Uiso 1 1 d D . . . .
O97A O 1.1116(11) 1.4266(11) 0.6350(8) 0.160 Uiso 1 1 d D . . . .
O99A O 1.2118(11) 1.4580(10) 0.6645(10) 0.144(12) Uiso 1 1 d D . . . .
O1J O 0.8442(12) 1.1938(10) 0.4475(8) 0.160 Uiso 1 1 d D . . . .
O1K O 0.8561(15) 1.1584(15) 0.3864(12) 0.24(2) Uiso 1 1 d D . . . .
C34C C 0.127(3) 0.920(2) 0.578(2) 0.20(3) Uiso 1 1 d D . . . .
O1L O 0.7964(12) 1.1087(9) 0.4083(10) 0.160 Uiso 1 1 d D . . . .
C72C C 0.9028(13) 0.8625(12) 0.9855(10) 0.144(19) Uiso 1 1 d D . . . .
C89D C 0.186(2) 0.6317(16) 0.5305(12) 0.17(2) Uiso 1 1 d D . . . .
H89E H 0.156710 0.628668 0.504290 0.261 Uiso 1 1 calc GR . . . .
H89F H 0.170096 0.607863 0.542582 0.261 Uiso 1 1 calc GR . . . .
H89G H 0.216515 0.625726 0.525870 0.261 Uiso 1 1 calc GR . . . .
O17A O 1.093(2) 1.5542(15) 1.1193(16) 0.24(2) Uiso 1 1 d D . . . .
C34 C 0.3329(18) 1.2986(14) 0.4394(16) 0.160 Uiso 1 1 d D . . . .
C35 C 0.291(3) 1.306(2) 0.4028(18) 0.19(3) Uiso 1 1 d D . . . .
H35C H 0.310372 1.335137 0.396906 0.292 Uiso 1 1 calc GR . . . .
H35E H 0.261245 1.311294 0.409594 0.292 Uiso 1 1 calc GR . . . .
H35F H 0.275244 1.277808 0.378632 0.292 Uiso 1 1 calc GR . . . .
C12E C 0.5994(18) 1.4640(19) 1.1198(16) 0.15(2) Uiso 1 1 d D . . . .
H12V H 0.617362 1.448916 1.105243 0.221 Uiso 1 1 calc GR . . . .
H12W H 0.610449 1.460258 1.147374 0.221 Uiso 1 1 calc GR . . . .
H12X H 0.610838 1.498616 1.122113 0.221 Uiso 1 1 calc GR . . . .
O3G O 0.3249(15) 1.3254(14) 0.4646(12) 0.160 Uiso 1 1 d D . . . .
C36 C 0.4986(17) 0.8607(13) 0.3925(13) 0.17(2) Uiso 1 1 d D . . . .
C37 C 0.473(2) 0.834(2) 0.3475(12) 0.20(3) Uiso 1 1 d D . . . .
H37A H 0.441372 0.843196 0.333528 0.299 Uiso 1 1 calc GR . . . .
H37B H 0.459986 0.799337 0.343047 0.299 Uiso 1 1 calc GR . . . .
H37D H 0.500767 0.843777 0.336414 0.299 Uiso 1 1 calc GR . . . .
O3H O 0.5410(14) 0.8576(12) 0.4166(11) 0.160 Uiso 1 1 d D . . . .
O83G O 0.200(2) 1.0303(16) 0.4815(11) 0.207(18) Uiso 1 1 d D . . . .
C84G C 0.195(8) 0.994(4) 0.502(3) 0.60(14) Uiso 1 1 d D . . . .
H84A H 0.182074 1.003316 0.522852 0.897 Uiso 1 1 calc GR . . . .
H84B H 0.231144 0.991815 0.514507 0.897 Uiso 1 1 calc GR . . . .
H84C H 0.167820 0.962975 0.481626 0.897 Uiso 1 1 calc GR . . . .
O74C O 0.8883(14) 0.8809(13) 1.0105(10) 0.160 Uiso 1 1 d D . . . .
O73C O 0.9428(13) 0.8500(13) 0.9935(10) 0.160 Uiso 1 1 d D . . . .
O0AA O 0.0420(13) 0.7353(12) 0.6294(7) 0.160 Uiso 1 1 d D . . . .
O2AA O 0.4685(10) 0.7379(9) 0.9530(7) 0.104(9) Uiso 1 1 d D . . . .
O1AA O 0.0033(11) 0.7208(11) 0.6769(10) 0.160 Uiso 1 1 d D . . . .
O4AA O 0.4548(12) 0.6572(8) 0.9156(9) 0.160 Uiso 1 1 d D . . . .
O3AA O 0.0636(17) 0.8020(9) 0.6897(13) 0.27(2) Uiso 1 1 d D . . . .
C348 C 0.390(3) 0.669(3) 0.4038(14) 0.22(3) Uiso 1 1 d D . . . .
O368 O 0.5241(9) 0.7253(11) 0.9167(9) 0.160 Uiso 1 1 d D . . . .
C0AA C 0.639(2) 1.2560(18) 0.5179(13) 0.16(2) Uiso 1 1 d D . . . .
H0AA H 0.598327 1.241178 0.507447 0.241 Uiso 1 1 calc GR . . . .
H0AB H 0.649615 1.288819 0.515320 0.241 Uiso 1 1 calc GR . . . .
H0AC H 0.656128 1.257749 0.546826 0.241 Uiso 1 1 calc GR . . . .
C190 C 0.760(2) 1.6144(18) 1.0245(13) 0.17(2) Uiso 1 1 d D . . . .
H19A H 0.749350 1.612290 0.995476 0.254 Uiso 1 1 calc GR . . . .
H19B H 0.734734 1.585492 1.026668 0.254 Uiso 1 1 calc GR . . . .
H19C H 0.798210 1.616384 1.037145 0.254 Uiso 1 1 calc GR . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S96B O97B 1.46(2) . ?
S96B O98B 1.42(2) . ?
S96B O99B 1.40(2) . ?
S96B C95B 1.81(3) . ?
S98G C97G 1.66(3) . ?
S98G O1 1.42(2) . ?
S98G O100 1.43(2) . ?
S98G O99G 1.44(2) . ?
S103 O106 1.38(2) . ?
S103 C12 1.86(3) . ?
S103 O105 1.43(2) . ?
S103 O5 1.362(19) . ?
N006 C236 1.37(3) . ?
N006 C08A 1.28(3) . ?
O20D C19D 1.28(3) . ?
O86G C85G 1.21(3) . ?
O121 C119 1.08(4) . ?
O56A C55A 1.30(4) . ?
O56A C57A 1.45(3) . ?
O126 C124 1.26(3) . ?
N57C C55C 1.41(3) . ?
N57C C58C 1.50(4) . ?
O48H C49H 1.49(6) . ?
O48H C47H 1.36(4) . ?
N92C C93C 1.31(3) . ?
N92C C90C 1.37(3) . ?
S113 C1C 1.89(2) . ?
S113 O115 1.38(2) . ?
S113 O114 1.36(2) . ?
S113 O16 1.38(2) . ?
C19D O21D 1.28(3) . ?
C19D C18D 1.55(3) . ?
O17H C16H 1.45(3) . ?
O17H C18H 1.44(3) . ?
O91C C90C 1.23(3) . ?
O68D C67D 1.38(2) . ?
O68D C69D 1.43(6) . ?
N88F C86F 1.45(3) . ?
N88F C89F 1.40(2) . ?
O43B C42B 1.41(4) . ?
O43B C44B 1.43(3) . ?
S115 C114 1.84(2) . ?
S115 O3 1.43(2) . ?
S115 O4 1.41(2) . ?
S115 O117 1.41(2) . ?
S1 C15 1.819(16) . ?
S1 O2AA 1.311(18) . ?
S1 O4AA 1.42(2) . ?
S1 O368 1.50(2) . ?
O118 C117 1.15(4) . ?
O64F C63F 1.44(3) . ?
O64F C65F 1.46(5) . ?
O116 C2R 1.24(2) . ?
N043 C142 1.29(3) . ?
N043 C01G 1.38(3) . ?
O56C C55C 1.22(3) . ?
S2 C25 1.817(17) . ?
S2 O1G 1.42(2) . ?
S2 O1H 1.44(2) . ?
S2 O1I 1.49(2) . ?
O44C C43C 1.40(2) . ?
O44C C45C 1.41(3) . ?
C88G C89G 1.3900 . ?
C88G C93G 1.3900 . ?
C88G N87G 1.41(2) . ?
C89G C90G 1.3900 . ?
C90G C91G 1.3900 . ?
C91G C92G 1.3900 . ?
C92G C93G 1.3900 . ?
C92G C97G 1.3900 . ?
C93G N94G 1.3900 . ?
N94G C95G 1.3900 . ?
C95G C96G 1.3900 . ?
C95G C102 1.51(3) . ?
C96G C97G 1.3900 . ?
S99F O102 1.39(3) . ?
S99F C98F 1.81(2) . ?
S99F O15 1.40(2) . ?
S99F O1F 1.44(2) . ?
O48F C49F 1.44(3) . ?
O48F C47F 1.42(2) . ?
O84B C83B 1.24(3) . ?
C47D C42D 1.3900 . ?
C47D C46D 1.3900 . ?
C47D O48D 1.43(3) . ?
C42D C43D 1.3900 . ?
C42D N41D 1.37(5) . ?
C43D C44D 1.3900 . ?
C44D C45D 1.3900 . ?
C45D C46D 1.3900 . ?
C45D C53D 1.3900 . ?
C46D N50D 1.3900 . ?
N50D C51D 1.3900 . ?
C51D C52D 1.3900 . ?
C51D C59D 1.49(3) . ?
C52D C53D 1.3900 . ?
C53D O54D 1.52(4) . ?
N90E C91E 1.3900 . ?
N90E C89E 1.3900 . ?
C91E C92E 1.3900 . ?
C91E C98E 1.55(4) . ?
C92E C93E 1.3900 . ?
C93E C88E 1.3900 . ?
C93E S94E 1.83(2) . ?
C88E C89E 1.3900 . ?
C88E C87E 1.3900 . ?
C89E C84E 1.3900 . ?
C84E C85E 1.3900 . ?
C84E N83E 1.42(2) . ?
C85E C86E 1.3900 . ?
C86E C87E 1.3900 . ?
C42B C37B 1.3900 . ?
C42B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B N36B 1.34(3) . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B C48B 1.3900 . ?
C41B N45B 1.3900 . ?
N45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B C51B 1.48(6) . ?
C47B C48B 1.3900 . ?
C48B O49B 1.44(3) . ?
O44E C43E 1.43(3) . ?
O44E C45E 1.46(5) . ?
O103 C1L 1.05(5) . ?
O54G C53G 1.22(3) . ?
O101 C100 1.32(4) . ?
N85B C83B 1.43(3) . ?
N85B C86B 1.52(3) . ?
O125 C124 1.23(3) . ?
N092 C456 1.35(3) . ?
N092 C08A 1.31(3) . ?
N41F C39F 1.47(3) . ?
N41F C42F 1.46(3) . ?
C86F O87F 1.18(3) . ?
C86F C81F 1.49(3) . ?
S120 O122 1.40(2) . ?
S120 C1V 1.89(2) . ?
S120 O123 1.398(19) . ?
S120 O18 1.44(2) . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C105 N104 1.49(3) . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 N111 1.3900 . ?
N111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C112 C119 1.55(2) . ?
C113 C114 1.3900 . ?
O46G C45G 1.25(4) . ?
O46G C47G 1.30(6) . ?
N70A C68A 1.36(3) . ?
N70A C71A 1.42(5) . ?
O82E C81E 1.22(3) . ?
C70E C71E 1.3900 . ?
C70E C75E 1.3900 . ?
C70E N69E 1.47(3) . ?
C71E C72E 1.3900 . ?
C72E C73E 1.3900 . ?
C73E C74E 1.3900 . ?
C74E C75E 1.3900 . ?
C74E C79E 1.3900 . ?
C75E N76E 1.3900 . ?
N76E C77E 1.3900 . ?
C77E C78E 1.3900 . ?
C77E C81E 1.55(2) . ?
C78E C79E 1.3900 . ?
C79E O80E 1.43(3) . ?
C26C C21C 1.3900 . ?
C26C C25C 1.3900 . ?
C26C O27C 1.45(2) . ?
C21C C22C 1.3900 . ?
C21C N20C 1.435(18) . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
C24C C31C 1.3900 . ?
C25C N28C 1.3900 . ?
N28C C29C 1.3900 . ?
C29C C30C 1.3900 . ?
C29C C35C 1.52(3) . ?
C30C C31C 1.3900 . ?
C31C O32C 1.42(2) . ?
O64H C65H 1.47(3) . ?
O64H C63H 1.40(3) . ?
C42A C37A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A O43A 1.45(2) . ?
C37A C38A 1.3900 . ?
C37A N36A 1.35(2) . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A C48A 1.3900 . ?
C41A N45A 1.3900 . ?
N45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A C51A 1.51(3) . ?
C47A C48A 1.3900 . ?
C48A O49A 1.43(2) . ?
C43C C38C 1.3900 . ?
C43C C42C 1.3900 . ?
C38C C39C 1.3900 . ?
C38C N37C 1.60(4) . ?
C39C C40C 1.3900 . ?
C40C C41C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C C49C 1.3900 . ?
C42C N46C 1.3900 . ?
N46C C47C 1.3900 . ?
C47C C48C 1.3900 . ?
C47C C55C 1.52(3) . ?
C48C C49C 1.3900 . ?
C49C O50C 1.42(3) . ?
C63F C58F 1.3900 . ?
C63F C62F 1.3900 . ?
C58F C59F 1.3900 . ?
C58F N57F 1.53(3) . ?
C59F C60F 1.3900 . ?
C60F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F C69F 1.3900 . ?
C62F N66F 1.3900 . ?
N66F C67F 1.3900 . ?
C67F C68F 1.3900 . ?
C67F C71F 1.51(3) . ?
C68F C69F 1.3900 . ?
C69F O70F 1.48(3) . ?
O35A C34A 1.26(3) . ?
O27A C26A 1.48(3) . ?
O27A C28A 1.49(3) . ?
O70C C69C 1.42(2) . ?
O70C C71C 1.43(3) . ?
O40F C39F 1.20(3) . ?
O43A C44A 1.41(3) . ?
C51A N53A 1.46(3) . ?
C51A O52A 1.22(3) . ?
N4D C2D 1.45(3) . ?
N4D C5D 1.62(6) . ?
N73H C71H 1.36(3) . ?
N73H C74H 1.40(3) . ?
O48D C49D 1.36(4) . ?
C142 N318 1.34(3) . ?
N104 C102 1.34(3) . ?
N41H C42H 1.47(3) . ?
N41H C39H 1.31(3) . ?
N53A C54A 1.42(3) . ?
O62G C61G 1.43(3) . ?
O62G C63G 1.31(5) . ?
C103 O104 1.24(3) . ?
C103 C96F 1.48(4) . ?
C103 N105 1.36(3) . ?
O108 C1W 1.25(3) . ?
N109 C1O 1.38(2) . ?
N109 C1W 1.30(3) . ?
O60B C59B 1.39(2) . ?
O60B C61B 1.41(3) . ?
C43E C38E 1.3900 . ?
C43E C42E 1.3900 . ?
C38E C39E 1.3900 . ?
C38E N37E 1.58(5) . ?
C39E C40E 1.3900 . ?
C40E C41E 1.3900 . ?
C41E C42E 1.3900 . ?
C41E C49E 1.3900 . ?
C42E N46E 1.3900 . ?
N46E C47E 1.3900 . ?
C47E C48E 1.3900 . ?
C47E C51E 1.52(3) . ?
C48E C49E 1.3900 . ?
C49E O50E 1.45(2) . ?
O167 C98E 1.11(4) . ?
S96A C95A 1.80(2) . ?
S96A O98A 1.46(2) . ?
S96A O97A 1.42(2) . ?
S96A O99A 1.40(2) . ?
O40D C39D 1.21(3) . ?
C55A C54A 1.3900 . ?
C55A C58A 1.3900 . ?
C54A C322 1.3900 . ?
C322 C375 1.3900 . ?
C375 C59A 1.3900 . ?
C59A C58A 1.3900 . ?
C59A C60A 1.3900 . ?
C58A N63A 1.3900 . ?
N63A C62A 1.3900 . ?
C62A C61A 1.3900 . ?
C62A C68A 1.51(3) . ?
C61A C60A 1.3900 . ?
C60A O64A 1.45(3) . ?
C119 O120 1.24(4) . ?
O56H C55H 1.27(3) . ?
O28F C27F 1.39(3) . ?
O28F C29F 1.41(3) . ?
C102 O1D 1.22(3) . ?
N77D C78D 1.40(2) . ?
N77D C75D 1.47(3) . ?
N36B C34B 1.30(3) . ?
N73F C74F 1.33(5) . ?
N73F C71F 1.38(3) . ?
N99E C98E 1.43(3) . ?
N99E C26 1.43(3) . ?
C59E C54E 1.3900 . ?
C59E C58E 1.3900 . ?
C59E O60E 1.41(3) . ?
C54E C55E 1.3900 . ?
C54E N53E 1.37(2) . ?
C55E C56E 1.3900 . ?
C56E C57E 1.3900 . ?
C57E C58E 1.3900 . ?
C57E C65E 1.3900 . ?
C58E N62E 1.3900 . ?
N62E C63E 1.3900 . ?
C63E C64E 1.3900 . ?
C63E C67E 1.53(2) . ?
C64E C65E 1.3900 . ?
C65E O66E 1.38(3) . ?
C47H C42H 1.3900 . ?
C47H C46H 1.3900 . ?
C42H C43H 1.3900 . ?
C43H C44H 1.3900 . ?
C44H C45H 1.3900 . ?
C45H C46H 1.3900 . ?
C45H C53H 1.3900 . ?
C46H N50H 1.3900 . ?
N50H C51H 1.3900 . ?
C51H C52H 1.3900 . ?
C51H C55H 1.54(2) . ?
C52H C53H 1.3900 . ?
C53H O54H 1.40(2) . ?
C19G N21G 1.40(2) . ?
C19G C14G 1.52(3) . ?
C19G O20G 1.17(3) . ?
C83A C78A 1.50(2) . ?
C83A N85A 1.39(3) . ?
C83A O84A 1.20(3) . ?
O72F C71F 1.14(4) . ?
O31H C30H 1.45(3) . ?
O31H C32H 1.40(3) . ?
N102 C1D 1.34(3) . ?
N102 C1X 1.44(2) . ?
C61E O60E 1.43(3) . ?
C59B C54B 1.3900 . ?
C59B C58B 1.3900 . ?
C54B C55B 1.3900 . ?
C54B N53B 1.50(3) . ?
C55B C56B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C57B C65B 1.3900 . ?
C58B N62B 1.3900 . ?
N62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B C68B 1.54(3) . ?
C64B C65B 1.3900 . ?
C65B O66B 1.44(2) . ?
C117 O6 1.30(5) . ?
C117 C23 1.53(3) . ?
C236 C456 1.32(3) . ?
C1 C1B 1.47(3) . ?
C1 O9 1.20(3) . ?
C1 O12 1.22(3) . ?
C100 N1 1.41(3) . ?
C100 C93B 1.50(3) . ?
C37G C31G 1.48(2) . ?
C37G N39G 1.40(3) . ?
C37G O38G 1.09(4) . ?
C26A C21A 1.3900 . ?
C26A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A N20A 1.35(4) . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C32A 1.3900 . ?
C25A N29A 1.3900 . ?
N29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C34A 1.54(3) . ?
C31A C32A 1.3900 . ?
C32A O33A 1.385(19) . ?
N1 C16 1.48(3) . ?
C75C N77C 1.48(3) . ?
C75C O76C 1.23(3) . ?
C75C C67C 1.48(3) . ?
N69E C67E 1.36(3) . ?
O32B C762 1.41(2) . ?
O32B C33B 1.41(3) . ?
C27F C22F 1.3900 . ?
C27F C26F 1.3900 . ?
C22F C23F 1.3900 . ?
C22F N21F 1.43(2) . ?
C23F C24F 1.3900 . ?
C24F C25F 1.3900 . ?
C25F C26F 1.3900 . ?
C25F C33F 1.3900 . ?
C26F N30F 1.3900 . ?
N30F C31F 1.3900 . ?
C31F C32F 1.3900 . ?
C31F C39F 1.37(5) . ?
C32F C33F 1.3900 . ?
C33F O34F 1.44(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 N4 1.37(3) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C10 1.3900 . ?
C7 N2 1.3900 . ?
N2 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C2P 1.47(2) . ?
C9 C10 1.3900 . ?
C10 S3 1.848(16) . ?
S110 O112 1.47(3) . ?
S110 C2F 1.83(2) . ?
S110 O113 1.44(2) . ?
S110 O111 1.44(2) . ?
O27B C26B 1.40(3) . ?
O27B C28B 1.45(3) . ?
O17D C18D 1.42(3) . ?
O17D C16D 1.38(3) . ?
O60D C59D 1.21(3) . ?
O68E C67E 1.18(2) . ?
O91D C90D 1.18(3) . ?
O35B C34B 1.22(3) . ?
C93C C94C 1.3900 . ?
C93C C98C 1.3900 . ?
C94C C95C 1.3900 . ?
C95C C96C 1.3900 . ?
C96C C97C 1.3900 . ?
C97C C98C 1.3900 . ?
C97C C12 1.3900 . ?
C98C N99C 1.3900 . ?
N99C C11 1.3900 . ?
C11 C101 1.3900 . ?
C11 C1W 1.51(3) . ?
C101 C12 1.3900 . ?
N41D C39D 1.40(3) . ?
O27E C28E 1.40(3) . ?
O27E C26E 1.37(3) . ?
N318 C2U 1.36(3) . ?
C27G C22G 1.3900 . ?
C27G C26G 1.3900 . ?
C27G O28G 1.44(3) . ?
C22G C23G 1.3900 . ?
C22G N21G 1.47(2) . ?
C23G C24G 1.3900 . ?
C24G C25G 1.3900 . ?
C25G C26G 1.3900 . ?
C25G C33G 1.3900 . ?
C26G N30G 1.3900 . ?
N30G C31G 1.3900 . ?
C31G C32G 1.3900 . ?
C32G C33G 1.3900 . ?
C33G O34G 1.42(3) . ?
C90D C85D 1.534(16) . ?
C90D N92D 1.44(3) . ?
O68G C67G 1.44(2) . ?
O68G C69G 1.47(3) . ?
O23D C22D 1.23(3) . ?
C93D C94D 1.3900 . ?
C93D C98D 1.3900 . ?
C93D N92D 1.45(2) . ?
C94D C95D 1.3900 . ?
C95D C96D 1.3900 . ?
C96D C97D 1.3900 . ?
C97D C98D 1.3900 . ?
C97D C15 1.3900 . ?
C98D N99D 1.3900 . ?
N99D C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C1M 1.53(3) . ?
C14 C15 1.3900 . ?
O64A C65A 1.40(3) . ?
C34B C30B 1.51(3) . ?
N77C C78C 1.46(3) . ?
O40H C39H 1.18(3) . ?
C10A C5A 1.3900 . ?
C10A C9A 1.3900 . ?
C10A O11A 1.22(4) . ?
C5A C6A 1.3900 . ?
C5A N4A 1.43(2) . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A C16A 1.3900 . ?
C9A N13A 1.3900 . ?
N13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.48(4) . ?
C15A C16A 1.3900 . ?
C16A O17A 1.41(3) . ?
C16 C104 1.3900 . ?
C16 C1A 1.3900 . ?
C104 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C1A 1.3900 . ?
C19 C1C 1.3900 . ?
C1A N3 1.3900 . ?
N3 C1B 1.3900 . ?
C1B C111 1.3900 . ?
C111 C1C 1.3900 . ?
O49B C50B 1.42(2) . ?
O119 S116 1.421(19) . ?
O31D C32D 1.37(3) . ?
O31D C30D 1.38(3) . ?
O36E C35E 1.28(3) . ?
C67D C62D 1.3900 . ?
C67D C66D 1.3900 . ?
C62D C63D 1.3900 . ?
C62D N61D 1.33(3) . ?
C63D C64D 1.3900 . ?
C64D C65D 1.3900 . ?
C65D C66D 1.3900 . ?
C65D C73D 1.3900 . ?
C66D N70D 1.3900 . ?
N70D C71D 1.3900 . ?
C71D C72D 1.3900 . ?
C71D C75D 1.52(2) . ?
C72D C73D 1.3900 . ?
C73D O74D 1.43(3) . ?
O99H S98H 1.44(2) . ?
C26B C21B 1.3900 . ?
C26B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B N20B 1.41(2) . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B C762 1.3900 . ?
C25B N29B 1.3900 . ?
N29B C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C762 1.3900 . ?
C39H C34H 1.50(4) . ?
O72G C71G 1.17(4) . ?
N36A C34A 1.38(3) . ?
O86H C85H 1.24(4) . ?
N37E C35E 1.48(3) . ?
C30H C25H 1.3900 . ?
C30H C29H 1.3900 . ?
C25H C26H 1.3900 . ?
C25H N24H 1.46(3) . ?
C26H C27H 1.3900 . ?
C27H C28H 1.3900 . ?
C28H C29H 1.3900 . ?
C28H C36H 1.3900 . ?
C29H N33H 1.3900 . ?
N33H C34H 1.3900 . ?
C34H C35H 1.3900 . ?
C35H C36H 1.3900 . ?
C36H O37H 1.47(2) . ?
O52B C51B 1.10(5) . ?
O81B C82B 1.17(4) . ?
O81B C80B 1.48(4) . ?
N70B C68B 1.38(3) . ?
N70B C71B 1.46(2) . ?
C12B O11B 1.44(3) . ?
O2 S116 1.46(2) . ?
N20A C18A 1.37(3) . ?
N37C C35C 1.39(3) . ?
N24D C25D 1.53(3) . ?
N24D C22D 1.26(5) . ?
C78D C79D 1.3900 . ?
C78D C83D 1.3900 . ?
C79D C80D 1.3900 . ?
C80D C81D 1.3900 . ?
C81D C82D 1.3900 . ?
C82D C83D 1.3900 . ?
C82D C87D 1.3900 . ?
C83D N84D 1.3900 . ?
N84D C85D 1.3900 . ?
C85D C86D 1.3900 . ?
C86D C87D 1.3900 . ?
C87D O88D 1.44(2) . ?
O64C C63C 1.45(2) . ?
O64C C65C 1.40(3) . ?
C10H C5H 1.3900 . ?
C10H C9H 1.3900 . ?
C10H O11H 1.41(3) . ?
C5H C6H 1.3900 . ?
C5H N4H 1.468(19) . ?
C6H C7H 1.3900 . ?
C7H C8H 1.3900 . ?
C8H C9H 1.3900 . ?
C8H C16H 1.3900 . ?
C9H N13H 1.3900 . ?
N13H C14H 1.3900 . ?
C14H C15H 1.3900 . ?
C14H C22H 1.51(3) . ?
C15H C16H 1.3900 . ?
C1D O11 1.26(3) . ?
C1D C93A 1.48(3) . ?
O56F C55F 1.19(3) . ?
S116 O8 1.43(2) . ?
S116 C2O 1.67(2) . ?
C71H C67H 1.52(3) . ?
C71H O72H 1.22(2) . ?
O66B C67B 1.43(3) . ?
C1E C1F 1.3900 . ?
C1E C1J 1.3900 . ?
C1E N6 1.45(3) . ?
C1F C1G 1.3900 . ?
C1G C1H 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1I C116 1.3900 . ?
C1J N113 1.3900 . ?
N113 C1K 1.3900 . ?
C1K C115 1.3900 . ?
C1K C2T 1.471(19) . ?
C115 C116 1.3900 . ?
C116 S117 1.796(16) . ?
C68B O69B 1.25(3) . ?
O84F C83F 1.35(3) . ?
O84F C85F 1.35(2) . ?
N39G C40G 1.41(3) . ?
O3E C2S 1.22(3) . ?
C12H O11H 1.44(3) . ?
O81A C82A 1.44(3) . ?
O81A C80A 1.42(3) . ?
C10B C5B 1.3900 . ?
C10B C9B 1.3900 . ?
C10B O11B 1.43(3) . ?
C5B C6B 1.3900 . ?
C5B N4B 1.471(19) . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B C16B 1.3900 . ?
C9B N13B 1.3900 . ?
N13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.52(2) . ?
C15B C16B 1.3900 . ?
C16B O17B 1.49(3) . ?
C1L N4 1.47(3) . ?
C1L C95H 1.39(3) . ?
C10E C5E 1.3900 . ?
C10E C9E 1.3900 . ?
C10E O11E 1.47(4) . ?
C5E C6E 1.3900 . ?
C5E N4E 1.38(2) . ?
C6E C7E 1.3900 . ?
C7E C8E 1.3900 . ?
C8E C9E 1.3900 . ?
C8E C16E 1.3900 . ?
C9E N13E 1.3900 . ?
N13E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C14E C18E 1.50(3) . ?
C15E C16E 1.3900 . ?
C16E O17E 1.361(19) . ?
O52E C51E 1.14(5) . ?
N20C C18C 1.26(4) . ?
O579 C31 1.25(3) . ?
S98H O7 1.44(2) . ?
S98H O10 1.45(2) . ?
S98H C97H 1.78(2) . ?
C33B C31 1.50(4) . ?
O34G C35G 1.46(3) . ?
C1M N6 1.48(3) . ?
C1M O17 1.23(3) . ?
O76D C75D 1.29(3) . ?
O646 C31 1.25(3) . ?
C1N C2D 1.53(3) . ?
O34E C32E 1.41(2) . ?
O34E C33E 1.41(3) . ?
C35F O34F 1.45(2) . ?
C35F C36F 1.55(3) . ?
N87G C85G 1.43(3) . ?
N4F C5F 1.36(3) . ?
N4F C2Y 1.55(3) . ?
O49A C50A 1.39(3) . ?
C1O C1P 1.3900 . ?
C1O C1T 1.3900 . ?
C1P C1Q 1.3900 . ?
C1Q C1R 1.3900 . ?
C1R C1S 1.3900 . ?
C1S C1T 1.3900 . ?
C1S C1V 1.3900 . ?
C1T N116 1.3900 . ?
N116 C1U 1.3900 . ?
C1U C118 1.3900 . ?
C1U C124 1.511(18) . ?
C118 C1V 1.3900 . ?
O95E S94E 1.40(2) . ?
O27C C4MA 1.43(3) . ?
C74H C75H 1.3900 . ?
C74H C79H 1.3900 . ?
C75H C76H 1.3900 . ?
C76H C77H 1.3900 . ?
C77H C78H 1.3900 . ?
C78H C79H 1.3900 . ?
C78H C83H 1.3900 . ?
C79H N80H 1.3900 . ?
N80H C81H 1.3900 . ?
C81H C82H 1.3900 . ?
C81H C85H 1.50(2) . ?
C82H C83H 1.3900 . ?
C83H O84H 1.38(2) . ?
O52G C51G 1.40(3) . ?
N24H C22H 1.44(3) . ?
C10G C5G 1.3900 . ?
C10G C9G 1.3900 . ?
C10G O11G 1.47(2) . ?
C5G C6G 1.3900 . ?
C5G N4G 1.48(2) . ?
C6G C7G 1.3900 . ?
C7G C8G 1.3900 . ?
C8G C9G 1.3900 . ?
C8G C16G 1.3900 . ?
C9G N13G 1.3900 . ?
N13G C14G 1.3900 . ?
C14G C15G 1.3900 . ?
C15G C16G 1.3900 . ?
C16G O17G 1.40(3) . ?
N4G C34 1.45(3) . ?
O37D C36D 1.44(3) . ?
O37D C38D 1.44(3) . ?
C12F O11F 1.47(3) . ?
O28G C29G 1.43(2) . ?
C2D O3D 1.32(6) . ?
O32C C33C 1.41(2) . ?
O11F C10F 1.47(3) . ?
N53E C51E 1.37(3) . ?
N87H C88H 1.40(3) . ?
N87H C85H 1.40(3) . ?
C01G C2U 1.35(3) . ?
C10C C5C 1.3900 . ?
C10C C9C 1.3900 . ?
C10C O11C 1.46(2) . ?
C5C C6C 1.3900 . ?
C5C N4C 1.44(3) . ?
C6C C7C 1.3900 . ?
C7C C8C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C C16C 1.3900 . ?
C9C N13C 1.3900 . ?
N13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C18C 1.53(3) . ?
C15C C16C 1.3900 . ?
C16C O17C 1.435(19) . ?
O11C C12C 1.40(3) . ?
O11D C12D 1.43(3) . ?
O11D C10D 1.456(19) . ?
O70H C69H 1.63(6) . ?
C61G C56G 1.3900 . ?
C61G C60G 1.3900 . ?
C56G C57G 1.3900 . ?
C56G N55G 1.48(2) . ?
C57G C58G 1.3900 . ?
C58G C59G 1.3900 . ?
C59G C60G 1.3900 . ?
C59G C67G 1.3900 . ?
C60G N64G 1.3900 . ?
N64G C65G 1.3900 . ?
C65G C66G 1.3900 . ?
C65G C71G 1.51(3) . ?
C66G C67G 1.3900 . ?
C55F C51F 1.50(3) . ?
C55F N57F 1.41(3) . ?
C78C C79C 1.3900 . ?
C78C C83C 1.3900 . ?
C79C C80C 1.3900 . ?
C80C C81C 1.3900 . ?
C81C C82C 1.3900 . ?
C82C C83C 1.3900 . ?
C82C C87C 1.3900 . ?
C83C N84C 1.3900 . ?
N84C C85C 1.3900 . ?
C85C C86C 1.3900 . ?
C85C C90C 1.51(3) . ?
C86C C87C 1.3900 . ?
C87C O88C 1.364(19) . ?
C1X C1Y 1.3900 . ?
C1X C22 1.3900 . ?
C1Y C1Z 1.3900 . ?
C1Z C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C25 1.3900 . ?
C22 N5 1.3900 . ?
N5 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C39D C34D 1.54(3) . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C72B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C75B C80B 1.3900 . ?
C76B N77B 1.3900 . ?
N77B C78B 1.3900 . ?
C78B C79B 1.3900 . ?
C78B C83B 1.55(3) . ?
C79B C80B 1.3900 . ?
C26E C21E 1.3900 . ?
C26E C25E 1.3900 . ?
C21E C22E 1.3900 . ?
C21E N20E 1.34(3) . ?
C22E C23E 1.3900 . ?
C23E C24E 1.3900 . ?
C24E C25E 1.3900 . ?
C24E C32E 1.3900 . ?
C25E N29E 1.3900 . ?
N29E C30E 1.3900 . ?
C30E C31E 1.3900 . ?
C30E C35E 1.54(3) . ?
C31E C32E 1.3900 . ?
C63H C58H 1.3900 . ?
C63H C62H 1.3900 . ?
C58H C59H 1.3900 . ?
C58H N57H 1.35(3) . ?
C59H C60H 1.3900 . ?
C60H C61H 1.3900 . ?
C61H C62H 1.3900 . ?
C61H C69H 1.3900 . ?
C62H N66H 1.3900 . ?
N66H C67H 1.3900 . ?
C67H C68H 1.3900 . ?
C68H C69H 1.3900 . ?
N57H C55H 1.36(2) . ?
C26 C27 1.3900 . ?
C26 C2B 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C2A 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B N106 1.3900 . ?
N106 C2C 1.3900 . ?
C2C C2E 1.3900 . ?
C2C C2R 1.47(2) . ?
C2E C2F 1.3900 . ?
C89F C90F 1.3900 . ?
C89F C94F 1.3900 . ?
C90F C91F 1.3900 . ?
C91F C92F 1.3900 . ?
C92F C93F 1.3900 . ?
C93F C94F 1.3900 . ?
C93F C98F 1.3900 . ?
C94F N95F 1.3900 . ?
N95F C96F 1.3900 . ?
C96F C97F 1.3900 . ?
C97F C98F 1.3900 . ?
C86A C87A 1.3900 . ?
C86A C91A 1.3900 . ?
C86A N85A 1.35(2) . ?
C87A C88A 1.3900 . ?
C88A C89A 1.3900 . ?
C89A C90A 1.3900 . ?
C90A C91A 1.3900 . ?
C90A C95A 1.3900 . ?
C91A N92A 1.3900 . ?
N92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C88H C89H 1.3900 . ?
C88H C93H 1.3900 . ?
C89H C90H 1.3900 . ?
C90H C91H 1.3900 . ?
C91H C92H 1.3900 . ?
C92H C93H 1.3900 . ?
C92H C97H 1.3900 . ?
C93H N94H 1.3900 . ?
N94H C95H 1.3900 . ?
C95H C96H 1.3900 . ?
C96H C97H 1.3900 . ?
C19F N21F 1.45(3) . ?
C19F C14F 1.46(2) . ?
C19F O20F 1.23(3) . ?
C35C O36C 1.17(5) . ?
O11E C12E 1.44(3) . ?
C18B N20B 1.37(3) . ?
C18B O19B 1.23(3) . ?
C120 C2M 1.54(2) . ?
C120 O1B 1.25(2) . ?
C120 O1C 1.21(2) . ?
C59D N61D 1.41(3) . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2G N105 1.36(3) . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
C2K C2O 1.3900 . ?
C2L N112 1.3900 . ?
N112 C2M 1.3900 . ?
C2M C2N 1.3900 . ?
C2N C2O 1.3900 . ?
C45G C40G 1.3900 . ?
C45G C44G 1.3900 . ?
C40G C41G 1.3900 . ?
C41G C42G 1.3900 . ?
C42G C43G 1.3900 . ?
C43G C44G 1.3900 . ?
C43G C51G 1.3900 . ?
C44G N48G 1.3900 . ?
N48G C49G 1.3900 . ?
C49G C50G 1.3900 . ?
C49G C53G 1.48(2) . ?
C50G C51G 1.3900 . ?
C47F C42F 1.3900 . ?
C47F C46F 1.3900 . ?
C42F C43F 1.3900 . ?
C43F C44F 1.3900 . ?
C44F C45F 1.3900 . ?
C45F C46F 1.3900 . ?
C45F C53F 1.3900 . ?
C46F N50F 1.3900 . ?
N50F C51F 1.3900 . ?
C51F C52F 1.3900 . ?
C52F C53F 1.3900 . ?
C53F O54F 1.21(5) . ?
C63C C58C 1.3900 . ?
C63C C62C 1.3900 . ?
C58C C59C 1.3900 . ?
C59C C60C 1.3900 . ?
C60C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C C69C 1.3900 . ?
C62C N66C 1.3900 . ?
N66C C67C 1.3900 . ?
C67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
C86B C87B 1.3900 . ?
C86B C91B 1.3900 . ?
C87B C88B 1.3900 . ?
C88B C89B 1.3900 . ?
C89B C90B 1.3900 . ?
C90B C91B 1.3900 . ?
C90B C95B 1.3900 . ?
C91B N92B 1.3900 . ?
N92B C93B 1.3900 . ?
C93B C94B 1.3900 . ?
C94B C95B 1.3900 . ?
N4E C2S 1.36(3) . ?
C53G N55G 1.41(3) . ?
C74F C75F 1.3900 . ?
C74F C79F 1.3900 . ?
C75F C76F 1.3900 . ?
C76F C77F 1.3900 . ?
C77F C78F 1.3900 . ?
C78F C79F 1.3900 . ?
C78F C83F 1.3900 . ?
C79F N80F 1.3900 . ?
N80F C81F 1.3900 . ?
C81F C82F 1.3900 . ?
C82F C83F 1.3900 . ?
C30D C25D 1.3900 . ?
C30D C29D 1.3900 . ?
C25D C26D 1.3900 . ?
C26D C27D 1.3900 . ?
C27D C28D 1.3900 . ?
C28D C29D 1.3900 . ?
C28D C36D 1.3900 . ?
C29D N33D 1.3900 . ?
N33D C34D 1.3900 . ?
C34D C35D 1.3900 . ?
C35D C36D 1.3900 . ?
C73G C74G 1.3900 . ?
C73G C78G 1.3900 . ?
C73G N198 1.20(5) . ?
C74G C75G 1.3900 . ?
C75G C76G 1.3900 . ?
C76G C77G 1.3900 . ?
C77G C78G 1.3900 . ?
C77G C82G 1.3900 . ?
C78G N79G 1.3900 . ?
N79G C80G 1.3900 . ?
C80G C81G 1.3900 . ?
C80G C85G 1.44(3) . ?
C81G C82G 1.3900 . ?
C82G O83G 1.40(3) . ?
O19A C18A 1.28(3) . ?
O13 C2R 1.24(2) . ?
C10F C5F 1.3900 . ?
C10F C9F 1.3900 . ?
C5F C6F 1.3900 . ?
C6F C7F 1.3900 . ?
C7F C8F 1.3900 . ?
C8F C9F 1.3900 . ?
C8F C16F 1.3900 . ?
C9F N13F 1.3900 . ?
N13F C14F 1.3900 . ?
C14F C15F 1.3900 . ?
C15F C16F 1.3900 . ?
C16F O17F 1.42(2) . ?
C71G N198 1.38(3) . ?
C68A O69A 1.22(3) . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C72A C73A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C75A C80A 1.3900 . ?
C76A N77A 1.3900 . ?
N77A C78A 1.3900 . ?
C78A C79A 1.3900 . ?
C79A C80A 1.3900 . ?
C51B N53B 1.47(3) . ?
C22D C14D 1.48(2) . ?
O97E S94E 1.42(2) . ?
S94E O96E 1.372(19) . ?
C10D C5D 1.3900 . ?
C10D C9D 1.3900 . ?
C5D C6D 1.3900 . ?
C6D C7D 1.3900 . ?
C7D C8D 1.3900 . ?
C8D C9D 1.3900 . ?
C8D C16D 1.3900 . ?
C9D N13D 1.3900 . ?
N13D C14D 1.3900 . ?
C14D C15D 1.3900 . ?
C15D C16D 1.3900 . ?
O11G C12G 1.37(3) . ?
C18H C19H 1.51(3) . ?
O14 C2P 1.24(3) . ?
C51C O50C 1.42(3) . ?
C51C C52C 1.39(4) . ?
C81E N83E 1.41(3) . ?
O17G C18G 1.40(3) . ?
O3B C33 1.26(3) . ?
S3 O1J 1.37(2) . ?
S3 O1K 1.39(2) . ?
S3 O1L 1.48(2) . ?
C35G C36G 1.54(3) . ?
O54D C55D 1.39(3) . ?
N4A C2Z 1.48(3) . ?
C2P O1E 1.27(3) . ?
C22H O23H 1.24(3) . ?
O20H C19H 1.24(2) . ?
C55D C56D 1.56(3) . ?
O88C C89C 1.42(3) . ?
N71 C4HA 1.34(3) . ?
N71 C3EA 1.33(3) . ?
C66A C65A 1.49(3) . ?
C66A O5AA 1.22(3) . ?
C66A O67A 1.26(3) . ?
C2Q C2S 1.48(3) . ?
C33C C34C 1.53(3) . ?
C50B C169 1.54(3) . ?
N20E C18E 1.45(3) . ?
N4C C2V 1.42(3) . ?
O57D C56D 1.25(3) . ?
O11A C12A 1.37(3) . ?
C18E O19E 1.23(3) . ?
C2T O19 1.25(2) . ?
C2T O1A 1.26(2) . ?
C52C O53C 1.26(3) . ?
C52C O54C 1.27(3) . ?
O17F C18F 1.44(3) . ?
C19H O21H 1.22(2) . ?
O58D C56D 1.28(3) . ?
S117 O0AA 1.47(2) . ?
S117 O1AA 1.46(2) . ?
S117 O3AA 1.36(2) . ?
C36F O38F 1.24(2) . ?
C36F O37F 1.25(3) . ?
C69G C70G 1.58(3) . ?
O3C C2V 1.21(3) . ?
O84H C0AA 1.37(3) . ?
N4B C33 1.48(3) . ?
C2V C2W 1.54(3) . ?
C2X C33 1.53(3) . ?
C169 O205 1.39(7) . ?
C169 O267 1.11(6) . ?
O80E C190 1.40(3) . ?
C2Y O3F 1.23(3) . ?
C2Y C32 1.52(3) . ?
N4H C36 1.43(3) . ?
O88D C89D 1.36(3) . ?
O17C C348 1.49(3) . ?
C2Z O3A 1.20(3) . ?
C2Z C30 1.51(3) . ?
O19C C18C 1.27(3) . ?
C4HA C9LA 1.34(3) . ?
N25 C3EA 1.32(3) . ?
N25 C9LA 1.38(3) . ?
C71C C72C 1.54(2) . ?
C72C O74C 1.22(2) . ?
C72C O73C 1.22(2) . ?
C34 C35 1.54(3) . ?
C34 O3G 1.23(3) . ?
C36 C37 1.49(3) . ?
C36 O3H 1.24(3) . ?
O83G C84G 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O97B S96B C95B 111(2) . . ?
O98B S96B O97B 110(2) . . ?
O98B S96B C95B 100(3) . . ?
O99B S96B O97B 114(2) . . ?
O99B S96B O98B 119(2) . . ?
O99B S96B C95B 102(3) . . ?
O1 S98G C97G 101(2) . . ?
O1 S98G O100 109(3) . . ?
O1 S98G O99G 119(3) . . ?
O100 S98G C97G 121(2) . . ?
O100 S98G O99G 101(3) . . ?
O99G S98G C97G 107(2) . . ?
O106 S103 C12 99(2) . . ?
O106 S103 O105 115(2) . . ?
O105 S103 C12 97(2) . . ?
O5 S103 O106 124(2) . . ?
O5 S103 C12 100(2) . . ?
O5 S103 O105 114(2) . . ?
C08A N006 C236 112(3) . . ?
C55A O56A C57A 126(3) . . ?
C55C N57C C58C 114(3) . . ?
C47H O48H C49H 113(4) . . ?
C93C N92C C90C 154(3) . . ?
O115 S113 C1C 108(3) . . ?
O114 S113 C1C 92(2) . . ?
O114 S113 O115 121(2) . . ?
O114 S113 O16 122(2) . . ?
O16 S113 C1C 91(3) . . ?
O16 S113 O115 113(2) . . ?
O20D C19D O21D 132(3) . . ?
O20D C19D C18D 120(4) . . ?
O21D C19D C18D 107(3) . . ?
C18H O17H C16H 123(4) . . ?
C67D O68D C69D 147(4) . . ?
C89F N88F C86F 138(3) . . ?
C42B O43B C44B 118(3) . . ?
O3 S115 C114 117(2) . . ?
O4 S115 C114 97(3) . . ?
O4 S115 O3 114(2) . . ?
O117 S115 C114 97(3) . . ?
O117 S115 O3 112(2) . . ?
O117 S115 O4 118(2) . . ?
O2AA S1 C15 103.4(14) . . ?
O2AA S1 O4AA 125.0(19) . . ?
O2AA S1 O368 117.6(18) . . ?
O4AA S1 C15 100.0(14) . . ?
O4AA S1 O368 107.5(17) . . ?
O368 S1 C15 97.5(14) . . ?
C65F O64F C63F 110(3) . . ?
C142 N043 C01G 110(2) . . ?
O1G S2 C25 119(2) . . ?
O1G S2 O1H 112(2) . . ?
O1G S2 O1I 114(2) . . ?
O1H S2 C25 92.4(18) . . ?
O1H S2 O1I 109(2) . . ?
O1I S2 C25 108.0(19) . . ?
C43C O44C C45C 114(3) . . ?
C89G C88G C93G 120.0 . . ?
C89G C88G N87G 128.8(13) . . ?
C93G C88G N87G 110.6(12) . . ?
C88G C89G C90G 120.0 . . ?
C91G C90G C89G 120.0 . . ?
C90G C91G C92G 120.0 . . ?
C93G C92G C91G 120.0 . . ?
C92G C93G C88G 120.0 . . ?
C92G C93G N94G 120.0 . . ?
N94G C93G C88G 120.0 . . ?
C93G N94G C95G 120.0 . . ?
N94G C95G C102 108.8(18) . . ?
C96G C95G N94G 120.0 . . ?
C96G C95G C102 130.3(18) . . ?
C95G C96G C97G 120.0 . . ?
C92G C97G S98G 126.2(15) . . ?
C96G C97G S98G 113.8(15) . . ?
C96G C97G C92G 120.0 . . ?
O102 S99F C98F 95(2) . . ?
O102 S99F O15 121(3) . . ?
O102 S99F O1F 115(2) . . ?
O15 S99F C98F 98(3) . . ?
O15 S99F O1F 117(2) . . ?
O1F S99F C98F 105(2) . . ?
C47F O48F C49F 113(3) . . ?
C42D C47D C46D 120.0 . . ?
C42D C47D O48D 123.2(19) . . ?
C46D C47D O48D 116.8(19) . . ?
C43D C42D C47D 120.0 . . ?
N41D C42D C47D 108(3) . . ?
N41D C42D C43D 130(3) . . ?
C42D C43D C44D 120.0 . . ?
C45D C44D C43D 120.0 . . ?
C44D C45D C46D 120.0 . . ?
C45D C46D C47D 120.0 . . ?
N50D C46D C47D 120.0 . . ?
N50D C46D C45D 120.0 . . ?
C46D N50D C51D 120.0 . . ?
N50D C51D C59D 117(2) . . ?
C52D C51D N50D 120.0 . . ?
C52D C51D C59D 123(2) . . ?
C53D C52D C51D 120.0 . . ?
C45D C53D O54D 118(2) . . ?
C52D C53D C45D 120.0 . . ?
C52D C53D O54D 122(2) . . ?
N90E C91E C98E 113(2) . . ?
C92E C91E N90E 120.0 . . ?
C92E C91E C98E 127(2) . . ?
C93E C92E C91E 120.0 . . ?
C92E C93E C88E 120.0 . . ?
C92E C93E S94E 109.9(15) . . ?
C88E C93E S94E 130.0(15) . . ?
C93E C88E C89E 120.0 . . ?
C93E C88E C87E 120.0 . . ?
C89E C88E C87E 120.0 . . ?
C88E C89E N90E 120.0 . . ?
C84E C89E N90E 120.0 . . ?
C84E C89E C88E 120.0 . . ?
C89E C84E C85E 120.0 . . ?
C89E C84E N83E 118.3(18) . . ?
C85E C84E N83E 121.6(18) . . ?
C86E C85E C84E 120.0 . . ?
C85E C86E C87E 120.0 . . ?
C86E C87E C88E 120.0 . . ?
C37B C42B O43B 122(2) . . ?
C37B C42B C41B 120.0 . . ?
C41B C42B O43B 118(2) . . ?
C38B C37B C42B 120.0 . . ?
N36B C37B C42B 117(2) . . ?
N36B C37B C38B 123(2) . . ?
C37B C38B C39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
N45B C41B C42B 120.0 . . ?
N45B C41B C40B 120.0 . . ?
C41B N45B C46B 120.0 . . ?
N45B C46B C51B 123(2) . . ?
C47B C46B N45B 120.0 . . ?
C47B C46B C51B 116(2) . . ?
C46B C47B C48B 120.0 . . ?
C40B C48B O49B 118(2) . . ?
C47B C48B C40B 120.0 . . ?
C47B C48B O49B 122(2) . . ?
C43E O44E C45E 111(3) . . ?
C83B N85B C86B 117(3) . . ?
C08A N092 C456 113(4) . . ?
C42F N41F C39F 130(4) . . ?
N88F C86F C81F 107(2) . . ?
O87F C86F N88F 128(3) . . ?
O87F C86F C81F 124(3) . . ?
O122 S120 C1V 107(2) . . ?
O122 S120 O18 114(2) . . ?
O123 S120 O122 120(2) . . ?
O123 S120 C1V 106.0(19) . . ?
O123 S120 O18 110.6(19) . . ?
O18 S120 C1V 97(2) . . ?
C106 C105 C110 120.0 . . ?
C106 C105 N104 129.7(12) . . ?
C110 C105 N104 109.4(12) . . ?
C107 C106 C105 120.0 . . ?
C108 C107 C106 120.0 . . ?
C107 C108 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C110 C105 120.0 . . ?
N111 C110 C105 120.0 . . ?
N111 C110 C109 120.0 . . ?
C112 N111 C110 120.0 . . ?
N111 C112 C113 120.0 . . ?
N111 C112 C119 110.7(17) . . ?
C113 C112 C119 128.9(17) . . ?
C112 C113 C114 120.0 . . ?
C109 C114 S115 125.9(12) . . ?
C113 C114 S115 113.9(12) . . ?
C113 C114 C109 120.0 . . ?
C45G O46G C47G 122(4) . . ?
C68A N70A C71A 128(4) . . ?
C71E C70E C75E 120.0 . . ?
C71E C70E N69E 126(2) . . ?
C75E C70E N69E 114(2) . . ?
C72E C71E C70E 120.0 . . ?
C73E C72E C71E 120.0 . . ?
C72E C73E C74E 120.0 . . ?
C73E C74E C75E 120.0 . . ?
C74E C75E C70E 120.0 . . ?
N76E C75E C70E 120.0 . . ?
N76E C75E C74E 120.0 . . ?
C75E N76E C77E 120.0 . . ?
N76E C77E C81E 112.5(16) . . ?
C78E C77E N76E 120.0 . . ?
C78E C77E C81E 127.3(16) . . ?
C79E C78E C77E 120.0 . . ?
C74E C79E O80E 125(2) . . ?
C78E C79E C74E 120.0 . . ?
C78E C79E O80E 115(2) . . ?
C21C C26C C25C 120.0 . . ?
C21C C26C O27C 111(2) . . ?
C25C C26C O27C 128(2) . . ?
C26C C21C N20C 121.0(16) . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C N20C 118.7(15) . . ?
C21C C22C C23C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C24C C25C C26C 120.0 . . ?
N28C C25C C26C 120.0 . . ?
N28C C25C C24C 120.0 . . ?
C29C N28C C25C 120.0 . . ?
N28C C29C C30C 120.0 . . ?
N28C C29C C35C 118(2) . . ?
C30C C29C C35C 118(2) . . ?
C29C C30C C31C 120.0 . . ?
C24C C31C O32C 119.0(18) . . ?
C30C C31C C24C 120.0 . . ?
C30C C31C O32C 120.8(18) . . ?
C63H O64H C65H 109(2) . . ?
C37A C42A C41A 120.0 . . ?
C37A C42A O43A 116(2) . . ?
C41A C42A O43A 123(2) . . ?
C38A C37A C42A 120.0 . . ?
N36A C37A C42A 115(2) . . ?
N36A C37A C38A 125(2) . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
N45A C41A C42A 120.0 . . ?
N45A C41A C40A 120.0 . . ?
C41A N45A C46A 120.0 . . ?
N45A C46A C47A 120.0 . . ?
N45A C46A C51A 123(2) . . ?
C47A C46A C51A 117(2) . . ?
C48A C47A C46A 120.0 . . ?
C40A C48A O49A 119.7(19) . . ?
C47A C48A C40A 120.0 . . ?
C47A C48A O49A 120.2(19) . . ?
C38C C43C O44C 118.4(18) . . ?
C38C C43C C42C 120.0 . . ?
C42C C43C O44C 121.4(18) . . ?
C43C C38C C39C 120.0 . . ?
C43C C38C N37C 113.4(19) . . ?
C39C C38C N37C 126.6(19) . . ?
C38C C39C C40C 120.0 . . ?
C41C C40C C39C 120.0 . . ?
C40C C41C C42C 120.0 . . ?
C41C C42C C43C 120.0 . . ?
N46C C42C C43C 120.0 . . ?
N46C C42C C41C 120.0 . . ?
C47C N46C C42C 120.0 . . ?
N46C C47C C48C 120.0 . . ?
N46C C47C C55C 116.1(19) . . ?
C48C C47C C55C 122.8(19) . . ?
C49C C48C C47C 120.0 . . ?
C41C C49C O50C 114(2) . . ?
C48C C49C C41C 120.0 . . ?
C48C C49C O50C 126(2) . . ?
C58F C63F O64F 125(2) . . ?
C58F C63F C62F 120.0 . . ?
C62F C63F O64F 114(2) . . ?
C63F C58F C59F 120.0 . . ?
C63F C58F N57F 119(2) . . ?
C59F C58F N57F 121(2) . . ?
C60F C59F C58F 120.0 . . ?
C59F C60F C61F 120.0 . . ?
C62F C61F C60F 120.0 . . ?
C61F C62F C63F 120.0 . . ?
C61F C62F N66F 120.0 . . ?
N66F C62F C63F 120.0 . . ?
C67F N66F C62F 120.0 . . ?
N66F C67F C68F 120.0 . . ?
N66F C67F C71F 119(2) . . ?
C68F C67F C71F 121(2) . . ?
C67F C68F C69F 120.0 . . ?
C61F C69F O70F 128(2) . . ?
C68F C69F C61F 120.0 . . ?
C68F C69F O70F 112.3(19) . . ?
C26A O27A C28A 126(4) . . ?
C69C O70C C71C 114(3) . . ?
C44A O43A C42A 108(3) . . ?
N53A C51A C46A 108(3) . . ?
O52A C51A C46A 118(4) . . ?
O52A C51A N53A 134(4) . . ?
C2D N4D C5D 117(5) . . ?
C71H N73H C74H 139(2) . . ?
C49D O48D C47D 115(3) . . ?
N043 C142 N318 108(2) . . ?
C102 N104 C105 130(3) . . ?
C39H N41H C42H 127(3) . . ?
C54A N53A C51A 127(4) . . ?
C63G O62G C61G 126(4) . . ?
O104 C103 C96F 120(3) . . ?
O104 C103 N105 109(4) . . ?
N105 C103 C96F 123(4) . . ?
C1W N109 C1O 133(3) . . ?
C59B O60B C61B 120(3) . . ?
C38E C43E O44E 127(2) . . ?
C38E C43E C42E 120.0 . . ?
C42E C43E O44E 113(2) . . ?
C43E C38E N37E 101(2) . . ?
C39E C38E C43E 120.0 . . ?
C39E C38E N37E 138(2) . . ?
C38E C39E C40E 120.0 . . ?
C39E C40E C41E 120.0 . . ?
C42E C41E C40E 120.0 . . ?
C41E C42E C43E 120.0 . . ?
N46E C42E C43E 120.0 . . ?
N46E C42E C41E 120.0 . . ?
C47E N46E C42E 120.0 . . ?
N46E C47E C48E 120.0 . . ?
N46E C47E C51E 136(3) . . ?
C48E C47E C51E 104(3) . . ?
C49E C48E C47E 120.0 . . ?
C41E C49E O50E 113.2(19) . . ?
C48E C49E C41E 120.0 . . ?
C48E C49E O50E 126.7(19) . . ?
O98A S96A C95A 111(3) . . ?
O97A S96A C95A 102.4(17) . . ?
O97A S96A O98A 113(2) . . ?
O99A S96A C95A 97(2) . . ?
O99A S96A O98A 114(2) . . ?
O99A S96A O97A 117(2) . . ?
O56A C55A C54A 121(3) . . ?
O56A C55A C58A 119(3) . . ?
C54A C55A C58A 120.0 . . ?
C55A C54A N53A 114(3) . . ?
C55A C54A C322 120.0 . . ?
C322 C54A N53A 124(3) . . ?
C375 C322 C54A 120.0 . . ?
C322 C375 C59A 120.0 . . ?
C58A C59A C375 120.0 . . ?
C59A C58A C55A 120.0 . . ?
N63A C58A C55A 120.0 . . ?
N63A C58A C59A 120.0 . . ?
C58A N63A C62A 120.0 . . ?
N63A C62A C61A 120.0 . . ?
N63A C62A C68A 131(3) . . ?
C61A C62A C68A 108(3) . . ?
C62A C61A C60A 120.0 . . ?
C59A C60A O64A 122(3) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A O64A 117(3) . . ?
O121 C119 C112 128(3) . . ?
O121 C119 O120 142(4) . . ?
O120 C119 C112 89(3) . . ?
C27F O28F C29F 106(3) . . ?
N104 C102 C95G 120(3) . . ?
O1D C102 C95G 129(3) . . ?
O1D C102 N104 111(3) . . ?
C78D N77D C75D 126(2) . . ?
C34B N36B C37B 135(3) . . ?
C74F N73F C71F 138(4) . . ?
C98E N99E C26 127(3) . . ?
C54E C59E C58E 120.0 . . ?
C54E C59E O60E 119(2) . . ?
C58E C59E O60E 121(2) . . ?
C55E C54E C59E 120.0 . . ?
N53E C54E C59E 125(3) . . ?
N53E C54E C55E 115(3) . . ?
C56E C55E C54E 120.0 . . ?
C55E C56E C57E 120.0 . . ?
C56E C57E C58E 120.0 . . ?
C57E C58E C59E 120.0 . . ?
N62E C58E C59E 120.0 . . ?
N62E C58E C57E 120.0 . . ?
C58E N62E C63E 120.0 . . ?
N62E C63E C67E 111.1(19) . . ?
C64E C63E N62E 120.0 . . ?
C64E C63E C67E 127.6(19) . . ?
C63E C64E C65E 120.0 . . ?
C64E C65E C57E 120.0 . . ?
O66E C65E C57E 122(2) . . ?
O66E C65E C64E 117(2) . . ?
O48H C47H C42H 118(2) . . ?
O48H C47H C46H 122(2) . . ?
C42H C47H C46H 120.0 . . ?
C47H C42H N41H 121(2) . . ?
C43H C42H N41H 119(2) . . ?
C43H C42H C47H 120.0 . . ?
C44H C43H C42H 120.0 . . ?
C43H C44H C45H 120.0 . . ?
C46H C45H C44H 120.0 . . ?
C45H C46H C47H 120.0 . . ?
N50H C46H C47H 120.0 . . ?
N50H C46H C45H 120.0 . . ?
C51H N50H C46H 120.0 . . ?
N50H C51H C55H 116.2(17) . . ?
C52H C51H N50H 120.0 . . ?
C52H C51H C55H 123.8(17) . . ?
C51H C52H C53H 120.0 . . ?
C45H C53H O54H 114.2(19) . . ?
C52H C53H C45H 120.0 . . ?
C52H C53H O54H 125.7(18) . . ?
N21G C19G C14G 89(3) . . ?
O20G C19G N21G 137(4) . . ?
O20G C19G C14G 130(3) . . ?
N85A C83A C78A 115(2) . . ?
O84A C83A C78A 135(3) . . ?
O84A C83A N85A 109(3) . . ?
C32H O31H C30H 114(3) . . ?
C1D N102 C1X 129(3) . . ?
O60B C59B C54B 112.2(18) . . ?
O60B C59B C58B 127.3(17) . . ?
C54B C59B C58B 120.0 . . ?
C59B C54B C55B 120.0 . . ?
C59B C54B N53B 113.6(19) . . ?
C55B C54B N53B 126.4(19) . . ?
C56B C55B C54B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
N62B C58B C59B 120.0 . . ?
N62B C58B C57B 120.0 . . ?
C58B N62B C63B 120.0 . . ?
N62B C63B C68B 116(2) . . ?
C64B C63B N62B 120.0 . . ?
C64B C63B C68B 122(2) . . ?
C63B C64B C65B 120.0 . . ?
C57B C65B O66B 128.1(18) . . ?
C64B C65B C57B 120.0 . . ?
C64B C65B O66B 111.8(18) . . ?
O118 C117 O6 129(3) . . ?
O118 C117 C23 119(4) . . ?
O6 C117 C23 110(3) . . ?
C456 C236 N006 106(3) . . ?
O9 C1 C1B 125(4) . . ?
O9 C1 O12 118(4) . . ?
O12 C1 C1B 116(3) . . ?
O101 C100 N1 136(3) . . ?
O101 C100 C93B 117(3) . . ?
N1 C100 C93B 107(3) . . ?
N39G C37G C31G 117(3) . . ?
O38G C37G C31G 121(4) . . ?
O38G C37G N39G 122(4) . . ?
C21A C26A O27A 122(2) . . ?
C21A C26A C25A 120.0 . . ?
C25A C26A O27A 118(2) . . ?
C26A C21A C22A 120.0 . . ?
N20A C21A C26A 110(3) . . ?
N20A C21A C22A 129(3) . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
N29A C25A C26A 120.0 . . ?
N29A C25A C24A 120.0 . . ?
C25A N29A C30A 120.0 . . ?
N29A C30A C34A 127.2(19) . . ?
C31A C30A N29A 120.0 . . ?
C31A C30A C34A 112.8(19) . . ?
C32A C31A C30A 120.0 . . ?
C31A C32A C24A 120.0 . . ?
O33A C32A C24A 124.0(14) . . ?
O33A C32A C31A 115.2(14) . . ?
C100 N1 C16 120(3) . . ?
N77C C75C C67C 112(3) . . ?
O76C C75C N77C 116(4) . . ?
O76C C75C C67C 132(4) . . ?
C67E N69E C70E 129(3) . . ?
C33B O32B C762 123(3) . . ?
O28F C27F C22F 113(2) . . ?
O28F C27F C26F 125(2) . . ?
C22F C27F C26F 120.0 . . ?
C27F C22F C23F 120.0 . . ?
C27F C22F N21F 122(2) . . ?
C23F C22F N21F 117(2) . . ?
C24F C23F C22F 120.0 . . ?
C25F C24F C23F 120.0 . . ?
C26F C25F C24F 120.0 . . ?
C25F C26F C27F 120.0 . . ?
C25F C26F N30F 120.0 . . ?
N30F C26F C27F 120.0 . . ?
C31F N30F C26F 120.0 . . ?
N30F C31F C32F 120.0 . . ?
C39F C31F N30F 119(3) . . ?
C39F C31F C32F 121(3) . . ?
C33F C32F C31F 120.0 . . ?
C25F C33F O34F 121(2) . . ?
C32F C33F C25F 120.0 . . ?
C32F C33F O34F 119(2) . . ?
C3 C2 C7 120.0 . . ?
N4 C2 C3 131(2) . . ?
N4 C2 C7 108(2) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
N2 C7 C2 120.0 . . ?
N2 C7 C6 120.0 . . ?
C7 N2 C8 120.0 . . ?
N2 C8 C2P 119.7(16) . . ?
C9 C8 N2 120.0 . . ?
C9 C8 C2P 119.7(16) . . ?
C8 C9 C10 120.0 . . ?
C6 C10 S3 122.4(10) . . ?
C9 C10 C6 120.0 . . ?
C9 C10 S3 117.6(10) . . ?
O112 S110 C2F 107(3) . . ?
O113 S110 O112 108(2) . . ?
O113 S110 C2F 114(2) . . ?
O111 S110 O112 112(2) . . ?
O111 S110 C2F 104(2) . . ?
O111 S110 O113 111(2) . . ?
C26B O27B C28B 112(3) . . ?
C16D O17D C18D 124(3) . . ?
N92C C93C C94C 111(2) . . ?
N92C C93C C98C 129(2) . . ?
C94C C93C C98C 120.0 . . ?
C93C C94C C95C 120.0 . . ?
C96C C95C C94C 120.0 . . ?
C95C C96C C97C 120.0 . . ?
C98C C97C C96C 120.0 . . ?
C97C C98C C93C 120.0 . . ?
C97C C98C N99C 120.0 . . ?
N99C C98C C93C 120.0 . . ?
C98C N99C C11 120.0 . . ?
N99C C11 C1W 106(2) . . ?
C101 C11 N99C 120.0 . . ?
C101 C11 C1W 134(2) . . ?
C12 C101 C11 120.0 . . ?
C97C C12 S103 125.1(14) . . ?
C101 C12 S103 114.6(14) . . ?
C101 C12 C97C 120.0 . . ?
C42D N41D C39D 115(4) . . ?
C26E O27E C28E 118(4) . . ?
C142 N318 C2U 109(2) . . ?
C22G C27G C26G 120.0 . . ?
C22G C27G O28G 124(2) . . ?
C26G C27G O28G 116(2) . . ?
C27G C22G N21G 124.3(16) . . ?
C23G C22G C27G 120.0 . . ?
C23G C22G N21G 115.1(16) . . ?
C24G C23G C22G 120.0 . . ?
C23G C24G C25G 120.0 . . ?
C24G C25G C26G 120.0 . . ?
C25G C26G C27G 120.0 . . ?
N30G C26G C27G 120.0 . . ?
N30G C26G C25G 120.0 . . ?
C31G N30G C26G 120.0 . . ?
N30G C31G C37G 117.4(19) . . ?
C32G C31G C37G 122.0(19) . . ?
C32G C31G N30G 120.0 . . ?
C31G C32G C33G 120.0 . . ?
C25G C33G O34G 117(2) . . ?
C32G C33G C25G 120.0 . . ?
C32G C33G O34G 123(2) . . ?
O91D C90D C85D 128(3) . . ?
O91D C90D N92D 124(4) . . ?
N92D C90D C85D 107(2) . . ?
C67G O68G C69G 129(3) . . ?
C94D C93D C98D 120.0 . . ?
C94D C93D N92D 119.2(14) . . ?
C98D C93D N92D 120.8(14) . . ?
C93D C94D C95D 120.0 . . ?
C96D C95D C94D 120.0 . . ?
C95D C96D C97D 120.0 . . ?
C98D C97D C96D 120.0 . . ?
C97D C98D C93D 120.0 . . ?
C97D C98D N99D 120.0 . . ?
N99D C98D C93D 120.0 . . ?
C13 N99D C98D 120.0 . . ?
N99D C13 C14 120.0 . . ?
N99D C13 C1M 117.1(12) . . ?
C14 C13 C1M 122.8(12) . . ?
C15 C14 C13 120.0 . . ?
C97D C15 S1 123.6(7) . . ?
C14 C15 S1 116.4(7) . . ?
C14 C15 C97D 120.0 . . ?
C65A O64A C60A 126(3) . . ?
N36B C34B C30B 120(3) . . ?
O35B C34B N36B 123(3) . . ?
O35B C34B C30B 116(3) . . ?
C78C N77C C75C 130(4) . . ?
C5A C10A C9A 120.0 . . ?
O11A C10A C5A 113(3) . . ?
O11A C10A C9A 127(3) . . ?
C10A C5A N4A 118(3) . . ?
C6A C5A C10A 120.00(7) . . ?
C6A C5A N4A 121(3) . . ?
C5A C6A C7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
N13A C9A C10A 120.0 . . ?
N13A C9A C8A 120.00(7) . . ?
C9A N13A C14A 120.0 . . ?
N13A C14A C18A 115(2) . . ?
C15A C14A N13A 120.0 . . ?
C15A C14A C18A 125(2) . . ?
C16A C15A C14A 120.00(7) . . ?
C8A C16A O17A 98(3) . . ?
C15A C16A C8A 120.0 . . ?
C15A C16A O17A 142(3) . . ?
C104 C16 N1 130(2) . . ?
C104 C16 C1A 120.0 . . ?
C1A C16 N1 110(2) . . ?
C17 C104 C16 120.0 . . ?
C104 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C1A 120.0 . . ?
C19 C1A C16 120.0 . . ?
N3 C1A C16 120.0 . . ?
N3 C1A C19 120.0 . . ?
C1A N3 C1B 120.0 . . ?
N3 C1B C1 118(2) . . ?
N3 C1B C111 120.0 . . ?
C111 C1B C1 122(2) . . ?
C1C C111 C1B 120.0 . . ?
C19 C1C S113 122.9(15) . . ?
C111 C1C S113 116.7(15) . . ?
C111 C1C C19 120.0 . . ?
C50B O49B C48B 118(3) . . ?
C32D O31D C30D 121(3) . . ?
O68D C67D C62D 122.9(17) . . ?
O68D C67D C66D 117.1(17) . . ?
C62D C67D C66D 120.0 . . ?
C67D C62D C63D 120.0 . . ?
N61D C62D C67D 106(2) . . ?
N61D C62D C63D 134(2) . . ?
C64D C63D C62D 120.0 . . ?
C65D C64D C63D 120.0 . . ?
C64D C65D C66D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
N70D C66D C67D 120.0 . . ?
N70D C66D C65D 120.0 . . ?
C71D N70D C66D 120.0 . . ?
N70D C71D C72D 120.0 . . ?
N70D C71D C75D 115.1(14) . . ?
C72D C71D C75D 124.9(14) . . ?
C71D C72D C73D 120.0 . . ?
C65D C73D O74D 124(3) . . ?
C72D C73D C65D 120.0 . . ?
C72D C73D O74D 116(3) . . ?
C21B C26B O27B 114(2) . . ?
C21B C26B C25B 120.0 . . ?
C25B C26B O27B 126(2) . . ?
C26B C21B N20B 119(2) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B N20B 121(2) . . ?
C21B C22B C23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
N29B C25B C26B 120.0 . . ?
N29B C25B C24B 120.0 . . ?
C30B N29B C25B 120.0 . . ?
N29B C30B C34B 120(2) . . ?
N29B C30B C31B 120.0 . . ?
C31B C30B C34B 120(2) . . ?
C762 C31B C30B 120.0 . . ?
C24B C762 O32B 119.1(19) . . ?
C31B C762 O32B 119.2(19) . . ?
C31B C762 C24B 120.0 . . ?
N41H C39H C34H 100(3) . . ?
O40H C39H N41H 136(4) . . ?
O40H C39H C34H 124(4) . . ?
C37A N36A C34A 128(3) . . ?
C35E N37E C38E 105(3) . . ?
C25H C30H O31H 122(2) . . ?
C25H C30H C29H 120.0 . . ?
C29H C30H O31H 118(2) . . ?
C30H C25H N24H 107(2) . . ?
C26H C25H C30H 120.0 . . ?
C26H C25H N24H 130(2) . . ?
C25H C26H C27H 120.0 . . ?
C28H C27H C26H 120.0 . . ?
C27H C28H C29H 120.0 . . ?
C28H C29H C30H 120.0 . . ?
N33H C29H C30H 120.0 . . ?
N33H C29H C28H 120.0 . . ?
C29H N33H C34H 120.0 . . ?
N33H C34H C39H 129(2) . . ?
C35H C34H C39H 110(2) . . ?
C35H C34H N33H 120.0 . . ?
C34H C35H C36H 120.0 . . ?
C28H C36H O37H 126.6(18) . . ?
C35H C36H C28H 120.0 . . ?
C35H C36H O37H 113.3(18) . . ?
C82B O81B C80B 129(4) . . ?
C68B N70B C71B 127(3) . . ?
N57C C55C C47C 110(3) . . ?
O56C C55C N57C 131(3) . . ?
O56C C55C C47C 119(3) . . ?
C21A N20A C18A 134(4) . . ?
C35C N37C C38C 115(3) . . ?
C22D N24D C25D 125(3) . . ?
C79D C78D N77D 117.9(18) . . ?
C79D C78D C83D 120.0 . . ?
C83D C78D N77D 122.1(18) . . ?
C78D C79D C80D 120.0 . . ?
C81D C80D C79D 120.0 . . ?
C80D C81D C82D 120.0 . . ?
C81D C82D C83D 120.0 . . ?
C82D C83D C78D 120.0 . . ?
N84D C83D C78D 120.0 . . ?
N84D C83D C82D 120.0 . . ?
C85D N84D C83D 120.0 . . ?
N84D C85D C90D 111.6(12) . . ?
N84D C85D C86D 120.0 . . ?
C86D C85D C90D 123.5(13) . . ?
C87D C86D C85D 120.0 . . ?
C82D C87D O88D 118.5(11) . . ?
C86D C87D C82D 120.0 . . ?
C86D C87D O88D 120.3(11) . . ?
C65C O64C C63C 117(3) . . ?
C5H C10H C9H 120.0 . . ?
C5H C10H O11H 126(2) . . ?
C9H C10H O11H 113(2) . . ?
C10H C5H C6H 120.0 . . ?
C10H C5H N4H 117.5(15) . . ?
C6H C5H N4H 122.2(15) . . ?
C7H C6H C5H 120.0 . . ?
C6H C7H C8H 120.0 . . ?
C9H C8H C7H 120.0 . . ?
C8H C9H C10H 120.0 . . ?
C8H C9H N13H 120.0 . . ?
N13H C9H C10H 120.0 . . ?
C14H N13H C9H 120.0 . . ?
N13H C14H C15H 120.0 . . ?
N13H C14H C22H 119(2) . . ?
C15H C14H C22H 121(2) . . ?
C16H C15H C14H 120.0 . . ?
C8H C16H O17H 120(2) . . ?
C15H C16H O17H 119(2) . . ?
C15H C16H C8H 120.0 . . ?
N102 C1D C93A 125(3) . . ?
O11 C1D N102 131(3) . . ?
O11 C1D C93A 103(3) . . ?
C236 C456 N092 105(3) . . ?
O119 S116 O2 111.6(19) . . ?
O119 S116 O8 119(2) . . ?
O119 S116 C2O 107(2) . . ?
O2 S116 C2O 98.3(18) . . ?
O8 S116 O2 110.6(18) . . ?
O8 S116 C2O 109(2) . . ?
N73H C71H C67H 104(3) . . ?
O72H C71H N73H 133(3) . . ?
O72H C71H C67H 123(3) . . ?
C67B O66B C65B 119(3) . . ?
C1F C1E C1J 120.0 . . ?
C1F C1E N6 130.5(19) . . ?
C1J C1E N6 109.5(19) . . ?
C1E C1F C1G 120.0 . . ?
C1H C1G C1F 120.0 . . ?
C1G C1H C1I 120.0 . . ?
C1J C1I C1H 120.0 . . ?
C1I C1J C1E 120.0 . . ?
C1I C1J N113 120.0 . . ?
N113 C1J C1E 120.0 . . ?
C1K N113 C1J 120.0 . . ?
N113 C1K C2T 119.1(13) . . ?
C115 C1K N113 120.0 . . ?
C115 C1K C2T 120.9(13) . . ?
C1K C115 C116 120.0 . . ?
C1I C116 S117 124.1(10) . . ?
C115 C116 C1I 120.0 . . ?
C115 C116 S117 115.9(10) . . ?
N70B C68B C63B 104(3) . . ?
O69B C68B C63B 113(3) . . ?
O69B C68B N70B 132(5) . . ?
C19G N21G C22G 118(2) . . ?
C85F O84F C83F 133(3) . . ?
C37G N39G C40G 134(4) . . ?
C80A O81A C82A 114(3) . . ?
C5B C10B C9B 120.0 . . ?
C5B C10B O11B 118(2) . . ?
C9B C10B O11B 122(2) . . ?
C10B C5B C6B 120.0 . . ?
C10B C5B N4B 119.2(16) . . ?
C6B C5B N4B 120.6(16) . . ?
C7B C6B C5B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
N13B C9B C10B 120.0 . . ?
N13B C9B C8B 120.0 . . ?
C9B N13B C14B 120.0 . . ?
N13B C14B C18B 116.4(18) . . ?
C15B C14B N13B 120.0 . . ?
C15B C14B C18B 123.6(18) . . ?
C16B C15B C14B 120.0 . . ?
C8B C16B O17B 139(2) . . ?
C15B C16B C8B 120.0 . . ?
C15B C16B O17B 101(2) . . ?
O103 C1L N4 113(5) . . ?
O103 C1L C95H 125(5) . . ?
C95H C1L N4 118(3) . . ?
C5E C10E C9E 120.0 . . ?
C5E C10E O11E 113(2) . . ?
C9E C10E O11E 127(2) . . ?
C6E C5E C10E 120.0 . . ?
N4E C5E C10E 124(2) . . ?
N4E C5E C6E 116(2) . . ?
C5E C6E C7E 120.0 . . ?
C6E C7E C8E 120.0 . . ?
C7E C8E C9E 120.0 . . ?
C8E C9E C10E 120.0 . . ?
N13E C9E C10E 120.0 . . ?
N13E C9E C8E 120.0 . . ?
C9E N13E C14E 120.0 . . ?
N13E C14E C18E 118.3(18) . . ?
C15E C14E N13E 120.0 . . ?
C15E C14E C18E 121.2(18) . . ?
C14E C15E C16E 120.0 . . ?
C15E C16E C8E 120.0 . . ?
O17E C16E C8E 120.3(15) . . ?
O17E C16E C15E 119.6(15) . . ?
C10B O11B C12B 114(4) . . ?
C18C N20C C21C 129(2) . . ?
O99H S98H O7 113(2) . . ?
O99H S98H O10 112(2) . . ?
O99H S98H C97H 103(2) . . ?
O7 S98H O10 111(2) . . ?
O7 S98H C97H 107(2) . . ?
O10 S98H C97H 110(3) . . ?
O32B C33B C31 103(3) . . ?
C90D N92D C93D 127(3) . . ?
C33G O34G C35G 107(4) . . ?
N6 C1M C13 103.7(19) . . ?
O17 C1M C13 119(3) . . ?
O17 C1M N6 137(3) . . ?
C32E O34E C33E 128(3) . . ?
O34F C35F C36F 113(2) . . ?
C88G N87G C85G 122(2) . . ?
C5F N4F C2Y 116(3) . . ?
C50A O49A C48A 128(3) . . ?
N109 C1O C1P 124.8(19) . . ?
N109 C1O C1T 111.6(19) . . ?
C1P C1O C1T 120.0 . . ?
C1Q C1P C1O 120.0 . . ?
C1P C1Q C1R 120.0 . . ?
C1S C1R C1Q 120.0 . . ?
C1T C1S C1R 120.0 . . ?
C1S C1T C1O 120.0 . . ?
C1S C1T N116 120.0 . . ?
N116 C1T C1O 120.0 . . ?
C1U N116 C1T 120.0 . . ?
N116 C1U C124 117.1(13) . . ?
C118 C1U N116 120.0 . . ?
C118 C1U C124 122.1(13) . . ?
C1U C118 C1V 120.0 . . ?
C1S C1V S120 116.3(13) . . ?
C118 C1V S120 123.6(13) . . ?
C118 C1V C1S 120.0 . . ?
N69E C67E C63E 120(3) . . ?
O68E C67E C63E 114(3) . . ?
O68E C67E N69E 126(3) . . ?
C4MA O27C C26C 132(4) . . ?
C75H C74H N73H 125.5(13) . . ?
C75H C74H C79H 120.0 . . ?
C79H C74H N73H 113.9(13) . . ?
C76H C75H C74H 120.0 . . ?
C75H C76H C77H 120.0 . . ?
C76H C77H C78H 120.0 . . ?
C79H C78H C77H 120.0 . . ?
C78H C79H C74H 120.0 . . ?
C78H C79H N80H 120.0 . . ?
N80H C79H C74H 120.0 . . ?
C79H N80H C81H 120.0 . . ?
N80H C81H C85H 120.5(16) . . ?
C82H C81H N80H 120.0 . . ?
C82H C81H C85H 119.1(16) . . ?
C81H C82H C83H 120.0 . . ?
C78H C83H C82H 120.0 . . ?
O84H C83H C78H 122.5(14) . . ?
O84H C83H C82H 117.5(14) . . ?
C59E O60E C61E 116(3) . . ?
O40F C39F N41F 105(5) . . ?
O40F C39F C31F 144(5) . . ?
C31F C39F N41F 111(4) . . ?
C22H N24H C25H 121(3) . . ?
C5G C10G C9G 120.0 . . ?
C5G C10G O11G 111.0(17) . . ?
C9G C10G O11G 128.0(18) . . ?
C10G C5G N4G 119(2) . . ?
C6G C5G C10G 120.0 . . ?
C6G C5G N4G 121(2) . . ?
C7G C6G C5G 120.0 . . ?
C6G C7G C8G 120.0 . . ?
C9G C8G C7G 120.0 . . ?
C8G C9G C10G 120.0 . . ?
C8G C9G N13G 120.0 . . ?
N13G C9G C10G 120.0 . . ?
C9G N13G C14G 120.0 . . ?
N13G C14G C19G 128(2) . . ?
C15G C14G C19G 112(2) . . ?
C15G C14G N13G 120.0 . . ?
C16G C15G C14G 120.0 . . ?
C8G C16G O17G 113(2) . . ?
C15G C16G C8G 120.0 . . ?
C15G C16G O17G 126(2) . . ?
O108 C1W N109 133(4) . . ?
O108 C1W C11 100(3) . . ?
N109 C1W C11 126(3) . . ?
C34 N4G C5G 112(4) . . ?
C36D O37D C38D 126(5) . . ?
C29G O28G C27G 115(3) . . ?
N4D C2D C1N 113(3) . . ?
O3D C2D N4D 127(5) . . ?
O3D C2D C1N 120(4) . . ?
C33C O32C C31C 124(3) . . ?
C12F O11F C10F 109(2) . . ?
C51E N53E C54E 134(4) . . ?
C2 N4 C1L 135(4) . . ?
C10H O11H C12H 110(3) . . ?
C85H N87H C88H 124(3) . . ?
C2U C01G N043 105.8(18) . . ?
C5C C10C C9C 120.0 . . ?
C5C C10C O11C 123.2(18) . . ?
C9C C10C O11C 116.8(18) . . ?
C10C C5C C6C 120.0 . . ?
C10C C5C N4C 113(3) . . ?
C6C C5C N4C 126(3) . . ?
C7C C6C C5C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C N13C 120.0 . . ?
N13C C9C C10C 120.0 . . ?
C14C N13C C9C 120.0 . . ?
N13C C14C C18C 118(2) . . ?
C15C C14C N13C 120.0 . . ?
C15C C14C C18C 122(2) . . ?
C14C C15C C16C 120.0 . . ?
C8C C16C O17C 120.2(14) . . ?
C15C C16C C8C 120.0 . . ?
C15C C16C O17C 119.5(14) . . ?
C12C O11C C10C 113(3) . . ?
C12D O11D C10D 110(2) . . ?
O17D C18D C19D 110(3) . . ?
N006 C08A N092 104(3) . . ?
O167 C98E C91E 127(4) . . ?
O167 C98E N99E 120(4) . . ?
N99E C98E C91E 111(3) . . ?
C56G C61G O62G 117(2) . . ?
C56G C61G C60G 120.0 . . ?
C60G C61G O62G 121(2) . . ?
C61G C56G C57G 120.0 . . ?
C61G C56G N55G 118.8(19) . . ?
C57G C56G N55G 121.1(19) . . ?
C56G C57G C58G 120.0 . . ?
C59G C58G C57G 120.0 . . ?
C58G C59G C60G 120.0 . . ?
C59G C60G C61G 120.0 . . ?
N64G C60G C61G 120.0 . . ?
N64G C60G C59G 120.0 . . ?
C60G N64G C65G 120.0 . . ?
N64G C65G C71G 110(2) . . ?
C66G C65G N64G 120.0 . . ?
C66G C65G C71G 129(2) . . ?
C65G C66G C67G 120.0 . . ?
C59G C67G O68G 120(2) . . ?
C66G C67G O68G 120(2) . . ?
C66G C67G C59G 120.0 . . ?
O56F C55F C51F 138(4) . . ?
O56F C55F N57F 124(3) . . ?
N57F C55F C51F 97(3) . . ?
C79C C78C N77C 132(2) . . ?
C79C C78C C83C 120.0 . . ?
C83C C78C N77C 108(2) . . ?
C78C C79C C80C 120.0 . . ?
C79C C80C C81C 120.0 . . ?
C82C C81C C80C 120.0 . . ?
C81C C82C C83C 120.0 . . ?
C82C C83C C78C 120.0 . . ?
N84C C83C C78C 120.0 . . ?
N84C C83C C82C 120.0 . . ?
C85C N84C C83C 120.0 . . ?
N84C C85C C86C 120.0 . . ?
N84C C85C C90C 124(2) . . ?
C86C C85C C90C 116(2) . . ?
C87C C86C C85C 120.0 . . ?
C86C C87C C82C 120.0 . . ?
O88C C87C C82C 119.1(15) . . ?
O88C C87C C86C 119.9(15) . . ?
C1Y C1X N102 135(2) . . ?
C1Y C1X C22 120.0 . . ?
C22 C1X N102 104(2) . . ?
C1Z C1Y C1X 120.0 . . ?
C1Y C1Z C20 120.0 . . ?
C21 C20 C1Z 120.0 . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C1X 120.0 . . ?
N5 C22 C1X 120.0 . . ?
N5 C22 C21 120.0 . . ?
C22 N5 C23 120.0 . . ?
N5 C23 C117 117(2) . . ?
C24 C23 C117 123(2) . . ?
C24 C23 N5 120.0 . . ?
C23 C24 C25 120.0 . . ?
C21 C25 S2 124.4(12) . . ?
C24 C25 S2 115.6(12) . . ?
C24 C25 C21 120.0 . . ?
O40D C39D N41D 127(4) . . ?
O40D C39D C34D 123(3) . . ?
N41D C39D C34D 109(4) . . ?
O52E C51E C47E 133(4) . . ?
O52E C51E N53E 127(4) . . ?
N53E C51E C47E 96(3) . . ?
C72B C71B N70B 126(2) . . ?
C72B C71B C76B 120.0 . . ?
C76B C71B N70B 114(2) . . ?
C73B C72B C71B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
N77B C76B C71B 120.0 . . ?
N77B C76B C75B 120.0 . . ?
C76B N77B C78B 120.0 . . ?
N77B C78B C83B 119(2) . . ?
C79B C78B N77B 120.0 . . ?
C79B C78B C83B 121(2) . . ?
C78B C79B C80B 120.0 . . ?
C75B C80B O81B 124(2) . . ?
C79B C80B O81B 116(2) . . ?
C79B C80B C75B 120.0 . . ?
O27E C26E C21E 112(2) . . ?
O27E C26E C25E 127(2) . . ?
C21E C26E C25E 120.0 . . ?
C26E C21E C22E 120.0 . . ?
N20E C21E C26E 134(3) . . ?
N20E C21E C22E 104(3) . . ?
C23E C22E C21E 120.0 . . ?
C22E C23E C24E 120.0 . . ?
C25E C24E C23E 120.0 . . ?
C24E C25E C26E 120.0 . . ?
C24E C25E N29E 120.0 . . ?
N29E C25E C26E 120.0 . . ?
C25E N29E C30E 120.0 . . ?
N29E C30E C35E 110(2) . . ?
C31E C30E N29E 120.0 . . ?
C31E C30E C35E 128(3) . . ?
C30E C31E C32E 120.0 . . ?
C24E C32E O34E 118.5(19) . . ?
C31E C32E O34E 121.4(19) . . ?
C31E C32E C24E 120.0 . . ?
C58H C63H O64H 116(2) . . ?
C58H C63H C62H 120.0 . . ?
C62H C63H O64H 124(2) . . ?
C59H C58H C63H 120.0 . . ?
N57H C58H C63H 123(3) . . ?
N57H C58H C59H 117(3) . . ?
C58H C59H C60H 120.0 . . ?
C61H C60H C59H 120.0 . . ?
C60H C61H C62H 120.0 . . ?
C61H C62H C63H 120.0 . . ?
C61H C62H N66H 120.0 . . ?
N66H C62H C63H 120.0 . . ?
C67H N66H C62H 120.0 . . ?
N66H C67H C71H 123(2) . . ?
N66H C67H C68H 120.0 . . ?
C68H C67H C71H 115(2) . . ?
C69H C68H C67H 120.0 . . ?
C61H C69H O70H 117(3) . . ?
C68H C69H O70H 121(3) . . ?
C68H C69H C61H 120.0 . . ?
C58H N57H C55H 142(3) . . ?
O84B C83B N85B 131(3) . . ?
O84B C83B C78B 118(3) . . ?
N85B C83B C78B 110(3) . . ?
C27 C26 N99E 120.8(19) . . ?
C27 C26 C2B 120.0 . . ?
C2B C26 N99E 116.8(19) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C2A 120.0 . . ?
C2B C2A C29 120.0 . . ?
C2A C2B C26 120.0 . . ?
C2A C2B N106 120.0 . . ?
N106 C2B C26 120.0 . . ?
C2B N106 C2C 120.0 . . ?
N106 C2C C2E 120.0 . . ?
N106 C2C C2R 118.8(15) . . ?
C2E C2C C2R 121.2(15) . . ?
C2F C2E C2C 120.0 . . ?
C2A C2F S110 122.0(15) . . ?
C2E C2F S110 117.7(15) . . ?
C2E C2F C2A 120.0 . . ?
O126 C124 C1U 113(3) . . ?
O125 C124 O126 128(3) . . ?
O125 C124 C1U 119(3) . . ?
C90F C89F N88F 113(2) . . ?
C90F C89F C94F 120.0 . . ?
C94F C89F N88F 125(2) . . ?
C89F C90F C91F 120.0 . . ?
C92F C91F C90F 120.0 . . ?
C91F C92F C93F 120.0 . . ?
C92F C93F C94F 120.0 . . ?
C93F C94F C89F 120.0 . . ?
C93F C94F N95F 120.0 . . ?
N95F C94F C89F 120.0 . . ?
C96F N95F C94F 120.0 . . ?
N95F C96F C103 108(2) . . ?
C97F C96F C103 130(2) . . ?
C97F C96F N95F 120.0 . . ?
C96F C97F C98F 120.0 . . ?
C93F C98F S99F 119.9(16) . . ?
C97F C98F S99F 120.1(16) . . ?
C97F C98F C93F 120.0 . . ?
C87A C86A C91A 120.0 . . ?
N85A C86A C87A 125(2) . . ?
N85A C86A C91A 112(2) . . ?
C88A C87A C86A 120.0 . . ?
C87A C88A C89A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C90A C91A C86A 120.0 . . ?
N92A C91A C86A 120.0 . . ?
N92A C91A C90A 120.0 . . ?
C91A N92A C93A 120.0 . . ?
N92A C93A C1D 106(2) . . ?
C94A C93A C1D 133(2) . . ?
C94A C93A N92A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C90A C95A S96A 128.7(15) . . ?
C94A C95A S96A 111.1(15) . . ?
C94A C95A C90A 120.0 . . ?
C89H C88H N87H 140(2) . . ?
C89H C88H C93H 120.0 . . ?
C93H C88H N87H 100(2) . . ?
C90H C89H C88H 120.0 . . ?
C91H C90H C89H 120.0 . . ?
C90H C91H C92H 120.0 . . ?
C91H C92H C93H 120.0 . . ?
C92H C93H C88H 120.0 . . ?
N94H C93H C88H 120.0 . . ?
N94H C93H C92H 120.0 . . ?
C95H N94H C93H 120.0 . . ?
N94H C95H C1L 126(2) . . ?
N94H C95H C96H 120.0 . . ?
C96H C95H C1L 113(2) . . ?
C97H C96H C95H 120.0 . . ?
C92H C97H S98H 123.3(15) . . ?
C96H C97H S98H 116.7(15) . . ?
C96H C97H C92H 120.0 . . ?
N21F C19F C14F 101(2) . . ?
O20F C19F N21F 115(10) . . ?
O20F C19F C14F 144(10) . . ?
N37C C35C C29C 101(3) . . ?
O36C C35C C29C 124(4) . . ?
O36C C35C N37C 124(4) . . ?
C12E O11E C10E 107(4) . . ?
N20B C18B C14B 111(2) . . ?
O19B C18B C14B 125(3) . . ?
O19B C18B N20B 123(4) . . ?
O1B C120 C2M 116(2) . . ?
O1C C120 C2M 113(2) . . ?
O1C C120 O1B 130(3) . . ?
O60D C59D C51D 120(3) . . ?
O60D C59D N61D 122(3) . . ?
N61D C59D C51D 114(3) . . ?
C2H C2G C2L 120.0 . . ?
N105 C2G C2H 118(2) . . ?
N105 C2G C2L 121(2) . . ?
C2G C2H C2I 120.0 . . ?
C2J C2I C2H 120.0 . . ?
C2I C2J C2K 120.0 . . ?
C2J C2K C2L 120.0 . . ?
C2K C2L C2G 120.0 . . ?
N112 C2L C2G 120.0 . . ?
N112 C2L C2K 120.0 . . ?
C2L N112 C2M 120.0 . . ?
N112 C2M C120 114.6(18) . . ?
C2N C2M C120 125.4(18) . . ?
C2N C2M N112 120.0 . . ?
C2M C2N C2O 120.0 . . ?
C2K C2O S116 120.6(9) . . ?
C2N C2O S116 119.0(9) . . ?
C2N C2O C2K 120.0 . . ?
C2G N105 C103 136(4) . . ?
O46G C45G C40G 117(3) . . ?
O46G C45G C44G 122(3) . . ?
C40G C45G C44G 120.0 . . ?
C45G C40G N39G 118(3) . . ?
C41G C40G N39G 119(3) . . ?
C41G C40G C45G 120.0 . . ?
C40G C41G C42G 120.0 . . ?
C41G C42G C43G 120.0 . . ?
C42G C43G C44G 120.0 . . ?
C43G C44G C45G 120.0 . . ?
N48G C44G C45G 120.0 . . ?
N48G C44G C43G 120.0 . . ?
C44G N48G C49G 120.0 . . ?
N48G C49G C50G 120.0 . . ?
N48G C49G C53G 126(2) . . ?
C50G C49G C53G 113(2) . . ?
C51G C50G C49G 120.0 . . ?
C43G C51G O52G 114(2) . . ?
C50G C51G O52G 126(2) . . ?
C50G C51G C43G 120.0 . . ?
C42F C47F O48F 118(2) . . ?
C42F C47F C46F 120.0 . . ?
C46F C47F O48F 122(2) . . ?
C47F C42F N41F 120(3) . . ?
C43F C42F N41F 119(3) . . ?
C43F C42F C47F 120.0 . . ?
C42F C43F C44F 120.0 . . ?
C45F C44F C43F 120.0 . . ?
C46F C45F C44F 120.0 . . ?
C45F C46F C47F 120.0 . . ?
N50F C46F C47F 120.0 . . ?
N50F C46F C45F 120.0 . . ?
C46F N50F C51F 120.0 . . ?
N50F C51F C55F 125(3) . . ?
C52F C51F C55F 114(3) . . ?
C52F C51F N50F 120.0 . . ?
C51F C52F C53F 120.0 . . ?
C52F C53F C45F 120.0 . . ?
O54F C53F C45F 140(3) . . ?
O54F C53F C52F 100(3) . . ?
C58C C63C O64C 122.4(18) . . ?
C58C C63C C62C 120.0 . . ?
C62C C63C O64C 117.5(18) . . ?
C63C C58C N57C 106(2) . . ?
C59C C58C N57C 133(2) . . ?
C59C C58C C63C 120.0 . . ?
C60C C59C C58C 120.0 . . ?
C59C C60C C61C 120.0 . . ?
C60C C61C C62C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
N66C C62C C63C 120.0 . . ?
N66C C62C C61C 120.0 . . ?
C62C N66C C67C 120.0 . . ?
N66C C67C C75C 122(2) . . ?
C68C C67C C75C 118(2) . . ?
C68C C67C N66C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C61C C69C O70C 114.6(19) . . ?
C68C C69C O70C 125.4(19) . . ?
C68C C69C C61C 120.0 . . ?
O56H C55H C51H 114(3) . . ?
O56H C55H N57H 129(3) . . ?
N57H C55H C51H 115(2) . . ?
C62D N61D C59D 125(3) . . ?
C87B C86B N85B 134.9(18) . . ?
C87B C86B C91B 120.0 . . ?
C91B C86B N85B 103.0(18) . . ?
C86B C87B C88B 120.0 . . ?
C87B C88B C89B 120.0 . . ?
C90B C89B C88B 120.0 . . ?
C89B C90B C91B 120.0 . . ?
C90B C91B C86B 120.0 . . ?
N92B C91B C86B 120.0 . . ?
N92B C91B C90B 120.0 . . ?
C93B N92B C91B 120.0 . . ?
N92B C93B C100 120(2) . . ?
N92B C93B C94B 120.0 . . ?
C94B C93B C100 120(2) . . ?
C93B C94B C95B 120.0 . . ?
C90B C95B S96B 116.1(13) . . ?
C94B C95B S96B 123.4(13) . . ?
C94B C95B C90B 120.0 . . ?
C22F N21F C19F 119(3) . . ?
C2S N4E C5E 143(4) . . ?
O54G C53G C49G 133(4) . . ?
O54G C53G N55G 123(4) . . ?
N55G C53G C49G 103(2) . . ?
N73F C74F C75F 123(2) . . ?
N73F C74F C79F 116(2) . . ?
C75F C74F C79F 120.0 . . ?
C74F C75F C76F 120.0 . . ?
C77F C76F C75F 120.0 . . ?
C76F C77F C78F 120.0 . . ?
C77F C78F C79F 120.0 . . ?
C78F C79F C74F 120.0 . . ?
N80F C79F C74F 120.0 . . ?
N80F C79F C78F 120.0 . . ?
C81F N80F C79F 120.0 . . ?
N80F C81F C86F 122.5(19) . . ?
N80F C81F C82F 120.0 . . ?
C82F C81F C86F 117.4(19) . . ?
C83F C82F C81F 120.0 . . ?
O84F C83F C78F 112(2) . . ?
O84F C83F C82F 128(2) . . ?
C82F C83F C78F 120.0 . . ?
O31D C30D C25D 112(2) . . ?
O31D C30D C29D 128(2) . . ?
C25D C30D C29D 120.0 . . ?
C30D C25D N24D 125(2) . . ?
C30D C25D C26D 120.0 . . ?
C26D C25D N24D 114(2) . . ?
C27D C26D C25D 120.0 . . ?
C26D C27D C28D 120.0 . . ?
C27D C28D C29D 120.0 . . ?
C28D C29D C30D 120.0 . . ?
N33D C29D C30D 120.0 . . ?
N33D C29D C28D 120.0 . . ?
C29D N33D C34D 120.0 . . ?
N33D C34D C39D 118(2) . . ?
N33D C34D C35D 120.0 . . ?
C35D C34D C39D 122(2) . . ?
C36D C35D C34D 120.0 . . ?
C28D C36D O37D 122(3) . . ?
C35D C36D O37D 118(3) . . ?
C35D C36D C28D 120.0 . . ?
C74G C73G C78G 120.0 . . ?
N198 C73G C74G 135(2) . . ?
N198 C73G C78G 105(2) . . ?
C73G C74G C75G 120.0 . . ?
C74G C75G C76G 120.0 . . ?
C77G C76G C75G 120.0 . . ?
C76G C77G C78G 120.0 . . ?
C77G C78G C73G 120.0 . . ?
N79G C78G C73G 120.0 . . ?
N79G C78G C77G 120.0 . . ?
C80G N79G C78G 120.0 . . ?
N79G C80G C81G 120.0 . . ?
N79G C80G C85G 113(3) . . ?
C81G C80G C85G 127(3) . . ?
C80G C81G C82G 120.0 . . ?
C77G C82G O83G 110(2) . . ?
C81G C82G C77G 120.0 . . ?
C81G C82G O83G 130(2) . . ?
C18B N20B C21B 123(3) . . ?
C5F C10F O11F 123(2) . . ?
C5F C10F C9F 120.0 . . ?
C9F C10F O11F 117(2) . . ?
N4F C5F C10F 117(2) . . ?
N4F C5F C6F 122(2) . . ?
C10F C5F C6F 120.0 . . ?
C5F C6F C7F 120.0 . . ?
C6F C7F C8F 120.0 . . ?
C9F C8F C7F 120.0 . . ?
C8F C9F C10F 120.0 . . ?
C8F C9F N13F 120.0 . . ?
N13F C9F C10F 120.0 . . ?
C14F N13F C9F 120.0 . . ?
N13F C14F C19F 125(2) . . ?
N13F C14F C15F 120.0 . . ?
C15F C14F C19F 115(2) . . ?
C16F C15F C14F 120.0 . . ?
C8F C16F O17F 116.3(18) . . ?
C15F C16F C8F 120.0 . . ?
C15F C16F O17F 123.5(19) . . ?
O72G C71G C65G 110(3) . . ?
O72G C71G N198 129(3) . . ?
N198 C71G C65G 121(4) . . ?
N70A C68A C62A 95(3) . . ?
O69A C68A N70A 139(4) . . ?
O69A C68A C62A 125(4) . . ?
N20A C18A C14A 123(3) . . ?
O19A C18A C14A 125(3) . . ?
O19A C18A N20A 113(4) . . ?
C72A C71A N70A 121(2) . . ?
C72A C71A C76A 120.0 . . ?
C76A C71A N70A 119(2) . . ?
C71A C72A C73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C75A C76A C71A 120.0 . . ?
N77A C76A C71A 120.0 . . ?
N77A C76A C75A 120.0 . . ?
C76A N77A C78A 120.0 . . ?
N77A C78A C83A 117.1(17) . . ?
C79A C78A C83A 122.3(17) . . ?
C79A C78A N77A 120.0 . . ?
C78A C79A C80A 120.0 . . ?
C75A C80A O81A 122(2) . . ?
C79A C80A O81A 118(2) . . ?
C79A C80A C75A 120.0 . . ?
O86G C85G N87G 131(4) . . ?
O86G C85G C80G 107(4) . . ?
N87G C85G C80G 111(3) . . ?
O52B C51B C46B 133(4) . . ?
O52B C51B N53B 125(5) . . ?
C51B N53B C54B 119(3) . . ?
O23D C22D N24D 134(3) . . ?
O23D C22D C14D 122(3) . . ?
N24D C22D C14D 105(3) . . ?
O95E S94E C93E 104(2) . . ?
O95E S94E O97E 115(2) . . ?
O97E S94E C93E 90(2) . . ?
O96E S94E C93E 104(2) . . ?
O96E S94E O95E 118(2) . . ?
O96E S94E O97E 118(2) . . ?
C5D C10D O11D 124.5(17) . . ?
C5D C10D C9D 120.0 . . ?
C9D C10D O11D 115.1(17) . . ?
C10D C5D N4D 99(3) . . ?
C6D C5D N4D 141(3) . . ?
C6D C5D C10D 120.0 . . ?
C5D C6D C7D 120.0 . . ?
C8D C7D C6D 120.0 . . ?
C7D C8D C9D 120.0 . . ?
C8D C9D C10D 120.0 . . ?
N13D C9D C10D 120.0 . . ?
N13D C9D C8D 120.0 . . ?
C9D N13D C14D 120.0 . . ?
N13D C14D C22D 123.3(19) . . ?
N13D C14D C15D 120.0 . . ?
C15D C14D C22D 116.7(19) . . ?
C14D C15D C16D 120.0 . . ?
O17D C16D C8D 113(2) . . ?
O17D C16D C15D 127(2) . . ?
C15D C16D C8D 120.0 . . ?
N92C C90C C85C 121(3) . . ?
O91C C90C N92C 119(3) . . ?
O91C C90C C85C 120(4) . . ?
C12G O11G C10G 118(3) . . ?
O17H C18H C19H 108(2) . . ?
C52C C51C O50C 108(3) . . ?
O82E C81E C77E 118(3) . . ?
O82E C81E N83E 131(3) . . ?
N83E C81E C77E 110.4(19) . . ?
C18G O17G C16G 120(3) . . ?
C86A N85A C83A 130(3) . . ?
C81E N83E C84E 128(3) . . ?
N73F C71F C67F 117(3) . . ?
O72F C71F C67F 127(4) . . ?
O72F C71F N73F 111(4) . . ?
O1J S3 C10 98.3(14) . . ?
O1J S3 O1K 126(2) . . ?
O1J S3 O1L 115.8(19) . . ?
O1K S3 C10 102.3(17) . . ?
O1K S3 O1L 109.8(19) . . ?
O1L S3 C10 98.8(14) . . ?
C33F O34F C35F 110(2) . . ?
O34G C35G C36G 111(5) . . ?
C1E N6 C1M 117(3) . . ?
C55D O54D C53D 119(3) . . ?
C5A N4A C2Z 131(4) . . ?
O14 C2P C8 120(3) . . ?
O14 C2P O1E 121(4) . . ?
O1E C2P C8 117(3) . . ?
N24H C22H C14H 114(3) . . ?
O23H C22H C14H 121(3) . . ?
O23H C22H N24H 117(3) . . ?
O36E C35E N37E 124(4) . . ?
O36E C35E C30E 127(4) . . ?
N37E C35E C30E 109(3) . . ?
C73G N198 C71G 124(3) . . ?
O54D C55D C56D 103(4) . . ?
C87C O88C C89C 120(2) . . ?
C3EA N71 C4HA 110(3) . . ?
O5AA C66A C65A 125(3) . . ?
O5AA C66A O67A 116(3) . . ?
O67A C66A C65A 119(3) . . ?
O116 C2R C2C 115(3) . . ?
O13 C2R O116 124(3) . . ?
O13 C2R C2C 120(3) . . ?
O64A C65A C66A 104(3) . . ?
O32C C33C C34C 112(3) . . ?
O3E C2S N4E 111(5) . . ?
O3E C2S C2Q 124(3) . . ?
N4E C2S C2Q 124(4) . . ?
O49B C50B C169 94(3) . . ?
C53G N55G C56G 128(3) . . ?
C21E N20E C18E 138(4) . . ?
C2V N4C C5C 123(3) . . ?
O35A C34A C30A 130(3) . . ?
O35A C34A N36A 119(3) . . ?
N36A C34A C30A 111(3) . . ?
C51C O50C C49C 105(3) . . ?
C10A O11A C12A 137(4) . . ?
O86H C85H C81H 116(3) . . ?
O86H C85H N87H 128(3) . . ?
N87H C85H C81H 115(2) . . ?
N20E C18E C14E 115(3) . . ?
O19E C18E C14E 124(3) . . ?
O19E C18E N20E 121(3) . . ?
O19 C2T C1K 115(2) . . ?
O19 C2T O1A 123(3) . . ?
O1A C2T C1K 121(2) . . ?
O53C C52C C51C 126(3) . . ?
O53C C52C O54C 108(3) . . ?
O54C C52C C51C 126(3) . . ?
O579 C31 C33B 118(3) . . ?
O646 C31 O579 122(4) . . ?
O646 C31 C33B 120(3) . . ?
C16F O17F C18F 132(4) . . ?
O20H C19H C18H 111(3) . . ?
O21H C19H C18H 117(3) . . ?
O21H C19H O20H 132(3) . . ?
O0AA S117 C116 97.1(13) . . ?
O1AA S117 C116 102.1(15) . . ?
O1AA S117 O0AA 108.2(18) . . ?
O3AA S117 C116 107.6(19) . . ?
O3AA S117 O0AA 122(2) . . ?
O3AA S117 O1AA 116(2) . . ?
O38F C36F C35F 119(3) . . ?
O38F C36F O37F 126(3) . . ?
O37F C36F C35F 116(2) . . ?
O57D C56D C55D 115(3) . . ?
O57D C56D O58D 122(4) . . ?
O58D C56D C55D 112(3) . . ?
O68G C69G C70G 97(4) . . ?
N77D C75D C71D 106.2(19) . . ?
O76D C75D N77D 111(2) . . ?
O76D C75D C71D 143(3) . . ?
C0AA O84H C83H 126(3) . . ?
C5B N4B C33 124(3) . . ?
C01G C2U N318 107(2) . . ?
N4C C2V C2W 112(2) . . ?
O3C C2V N4C 124(3) . . ?
O3C C2V C2W 124(3) . . ?
O205 C169 C50B 109(4) . . ?
O267 C169 C50B 129(6) . . ?
O267 C169 O205 122(4) . . ?
C55F N57F C58F 123(3) . . ?
C190 O80E C79E 115(3) . . ?
O3F C2Y N4F 158(6) . . ?
O3F C2Y C32 101(5) . . ?
C32 C2Y N4F 101(4) . . ?
C36 N4H C5H 132(3) . . ?
C89D O88D C87D 122(3) . . ?
C16C O17C C348 109(2) . . ?
N4A C2Z C30 114(3) . . ?
O3A C2Z N4A 127(4) . . ?
O3A C2Z C30 118(3) . . ?
N20C C18C C14C 118(3) . . ?
O19C C18C N20C 124(3) . . ?
O19C C18C C14C 117(3) . . ?
N71 C4HA C9LA 107(3) . . ?
C3EA N25 C9LA 109(3) . . ?
N25 C3EA N71 107(2) . . ?
C4HA C9LA N25 107(3) . . ?
O3B C33 N4B 117(4) . . ?
O3B C33 C2X 131(4) . . ?
N4B C33 C2X 111(3) . . ?
O70C C71C C72C 108(2) . . ?
O74C C72C C71C 119(2) . . ?
O74C C72C O73C 126(3) . . ?
O73C C72C C71C 114(3) . . ?
N4G C34 C35 128(4) . . ?
O3G C34 N4G 140(5) . . ?
O3G C34 C35 92(4) . . ?
N4H C36 C37 125(4) . . ?
O3H C36 N4H 113(3) . . ?
O3H C36 C37 122(3) . . ?
C84G O83G C82G 119(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.897 -0.662 -0.331 12229.4 3259.7 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
