####################################################################### 
# 
# 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_X-Lys-16mer
_audit_block_doi                 10.5517/ccdc.csd.cc2d5zvf
_database_code_depnum_ccdc_archive 'CCDC 2210295'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.4c09111 2024
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_X-Lys-16mer         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The alerts illustrates the poor quality of the data compared to that expected for small molecule structures from highly diffracting crystals.  
;
_vrf_PLAT082_X-Lys-16mer         
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT084_X-Lys-16mer         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT234_X-Lys-16mer         
;
PROBLEM: Large Hirshfeld Difference O59      --C24      .       0.36 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT234_X-Lys-16mer_2       
;
PROBLEM: Large Hirshfeld Difference C63      --C100     .       0.36 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT414_X-Lys-16mer         
;
PROBLEM: Short Intra D-H..H-X       H4A      ..H4DA     .       1.54 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT414_X-Lys-16mer_2       
;
PROBLEM: Short Intra D-H..H-X       H01K     ..H4DA     .       1.64 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT414_X-Lys-16mer_3       
;
PROBLEM: Short Intra D-H..H-X       H01K     ..H72      .       1.28 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT414_X-Lys-16mer_4       
;
PROBLEM: Short Intra D-H..H-X       H63B     ..H70A     .       1.66 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT430_X-Lys-16mer         
;
PROBLEM: Short Inter D...A Contact  O2AA     ..O34      .       2.45 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT201_X-Lys-16mer         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Not all atoms were refined with ADPs. 
;
_vrf_PLAT230_X-Lys-16mer         
;
PROBLEM: Hirshfeld Test Diff for    S1       --C53      .       10.1 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_2       
;
PROBLEM: Hirshfeld Test Diff for    S3       --C013     .        9.1 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_3       
;
PROBLEM: Hirshfeld Test Diff for    S16      --C02P     .       15.3 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_4       
;
PROBLEM: Hirshfeld Test Diff for    O5GA     --C87      .        9.2 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_5       
;
PROBLEM: Hirshfeld Test Diff for    O34      --C24      .        8.2 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_6       
;
PROBLEM: Hirshfeld Test Diff for    O79      --C87      .       12.1 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_7       
;
PROBLEM: Hirshfeld Test Diff for    N9AA     --C13      .        7.5 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT230_X-Lys-16mer_8       
;
PROBLEM: Hirshfeld Test Diff for    N64      --C57      .        7.7 s.u.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT234_X-Lys-16mer_3       
;
PROBLEM: Large Hirshfeld Difference O00E     --C5KA     .       0.27 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        S14 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_2       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        S15 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_3       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N4DA Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_4       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N64 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_5       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N68 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_6       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N72 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_7       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C5KA Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_8       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C63 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT241_X-Lys-16mer_9       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C87 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT242_X-Lys-16mer         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N01P Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT242_X-Lys-16mer_2       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C24 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT242_X-Lys-16mer_3       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C016 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT242_X-Lys-16mer_4       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT315_X-Lys-16mer         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C30 Check
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT340_X-Lys-16mer         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03019 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
_vrf_PLAT410_X-Lys-16mer         
;
PROBLEM: Short Intra H...H Contact  H00H     ..H01T     .       1.80 Ang.
RESPONSE: The alerts illustrates the poor quality of the data and refinement statistics compared to that expected for small molecule structures from highly diffracting crystals.
;
# Added during the CSD deposition process: Monday 04 November 2024 01:42 PM
# end Validation Reply Form

_audit_creation_date             2022-09-29
_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         'C168 H160 N18 O30 S32'
_chemical_formula_sum            'C168 H160 N18 O30 S32'
_chemical_formula_weight         3937.05
_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 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1520 0.1590 '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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   29.0654(2)
_cell_length_b                   29.0654(2)
_cell_length_c                   41.0041(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     29999.2(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    31601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.712
_cell_measurement_theta_min      1.670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             6138
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            176167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.578
_diffrn_reflns_theta_max         23.578
_diffrn_reflns_theta_min         1.673
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'EIGER 16M '
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Synchrotron radiation'
_diffrn_radiation_wavelength     0.800
_diffrn_source                   'Petra III, DESY, Hamburg, Germany'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13288
_reflns_number_total             20869
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       MxCUBE
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Flack x determined using 4795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         20869
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.2054
_refine_ls_restrained_S_all      2.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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          0.4574
_refine_ls_wR_factor_ref         0.5007
_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, All N(H,H,H) groups
2. Restrained distances
 O9-O2AA
 2.1 with sigma of 0.02
 C3GA-C00V
 1.52 with sigma of 0.02
 C5KA-C028
 2.55 with sigma of 0.02
 C4AA-C4
 2.55 with sigma of 0.02
 C4AA-C3AA
 1.52 with sigma of 0.02
 C4-C3AA = C76-C4 = C76-C40
 1.54 with sigma of 0.02
 C3AA-O9
 2.42 with sigma of 0.02
 C3AA-O2AA
 2.42 with sigma of 0.02
 C01K-N4DA
 2.5 with sigma of 0.02
 N4DA-C3GA = N4DA-C3AA
 1.47 with sigma of 0.02
 C00V-O00F
 2.5 with sigma of 0.02
 N4DA-C3AA
 1.47 with sigma of 0.02
 C3GA-C3AA
 2.5 with sigma of 0.02
 O00F-N4DA
 2.5 with sigma of 0.02
 C22-C13
 2.5 with sigma of 0.02
 C76-C4 = C76-C40 = C68-C40 = C4-C3AA
 1.54 with sigma of 0.02
 N01P-C5KA
 1.47 with sigma of 0.02
 C0DA-N6GA
 2.5 with sigma of 0.02
 C76-C4 = C68-C40
 1.54 with sigma of 0.02
 C76-C68
 2.5 with sigma of 0.02
 C3AA-C76
 2.55 with sigma of 0.02
 C4-C40
 2.5 with sigma of 0.02
 O00F-C3GA
 1.21 with sigma of 0.02
 C01K-C3GA
 2.5 with sigma of 0.02
 C0CA-C3GA
 2.5 with sigma of 0.02
 C00V-N4DA
 2.48 with sigma of 0.02
 C63-C32
 2.5 with sigma of 0.02
 C81-C32
 1.54 with sigma of 0.02
 N70-C32
 1.47 with sigma of 0.02
 C81-N70
 2.5 with sigma of 0.02
 C02E-C01U
 1.52 with sigma of 0.02
 C02E-N72
 2.48 with sigma of 0.02
 N72-C0AA
 2.48 with sigma of 0.02
 C29_$1-C5_$1
 2.5 with sigma of 0.02
 N68-C29
 1.47 with sigma of 0.02
 N72-C01U
 1.47 with sigma of 0.02
 C024-C01U
 2.5 with sigma of 0.02
 C01U-C66
 2.5 with sigma of 0.02
 C87-C028
 1.54 with sigma of 0.02
 C87-N01P
 2.5 with sigma of 0.02
 C01U-C35
 2.5 with sigma of 0.02
 C35-C22
 2.55 with sigma of 0.02
 N72-C35
 1.47 with sigma of 0.02
 N72-C10
 2.48 with sigma of 0.02
 C10-C7
 2.5 with sigma of 0.02
 C35-C10 = C22-C10 = C7-C22 = C7-C13 = C35-C0AA
 1.54 with sigma of 0.02
 S1-C53
 1.82 with sigma of 0.02
 C35-C0AA
 1.52 with sigma of 0.02
 N68-C5
 1.47 with sigma of 0.02
 N68-C24
 2.5 with sigma of 0.02
 N68-C36
 2.5 with sigma of 0.02
 O00E-C5KA
 1.28 with sigma of 0.02
 C33-S1
 2.75 with sigma of 0.02
 C01K-S1
 2.75 with sigma of 0.02
 N61-C68
 1.47 with sigma of 0.02
 C40-N61
 2.5 with sigma of 0.02
 C54-C36
 1.54 with sigma of 0.02
 C5-C54
 2.5 with sigma of 0.02
 S13-C6HA
 2.75 with sigma of 0.02
 C6IA-O37
 2.5 with sigma of 0.02
 C01I-C0DA
 2.5 with sigma of 0.02
 C87-C01I
 2.55 with sigma of 0.02
 C028-O5GA
 2.42 with sigma of 0.02
 S9-C01E
 1.82 with sigma of 0.02
 C028-O79
 2.42 with sigma of 0.02
 O5GA_$1-O79_$1
 2.1 with sigma of 0.02
 C13-N9AA
 1.47 with sigma of 0.02
 C7-N9AA
 2.48 with sigma of 0.02
 S10-C00G
 1.82 with sigma of 0.02
 S9-C01E = S10-C00G
 1.82 with sigma of 0.02
 N4DA-C3GA
 1.47 with sigma of 0.02
 N4DA-O00F
 2.33 with sigma of 0.02
 N01P-C5KA = N01P-C028
 1.47 with sigma of 0.02
 N68-C29 = N68-C5
 1.47 with sigma of 0.02
 N70-C32 = N9AA-C13
 1.47 with sigma of 0.02
 C6IA-N64
 2.5 with sigma of 0.02
 N64-O37
 2.33 with sigma of 0.02
 C5-C24 = C5-C36 = C54-C36
 1.54 with sigma of 0.02
 C4AA-C3AA = C4-C3AA = C76-C4 = C76-C40 = C68-C40
 1.54 with sigma of 0.02
 C35-C0AA = C35-C10 = C22-C10 = C7-C22 = C7-C13
 1.54 with sigma of 0.02
 C80-O37
 1.28 with sigma of 0.02
 C80-C6IA
 1.52 with sigma of 0.02
 N4DA-C4
 2.4 with sigma of 0.02
 N4DA-C4AA
 2.4 with sigma of 0.02
 C34-N64
 2.4 with sigma of 0.02
 O5GA_$1-C87_$1
 1.43 with sigma of 0.02
 O49-C34
 1.43 with sigma of 0.02
 O4AA-C34
 1.21 with sigma of 0.02
 O4AA-O49
 2.27 with sigma of 0.02
 N6GA-C5AA
 1.47 with sigma of 0.02
 C2FA-C5AA
 2.5 with sigma of 0.02
 C2FA-C01I = C2FA-C0DA = C5AA-C0DA
 1.54 with sigma of 0.02
 S16-S16_$1
 2.07 with sigma of 0.02
 S14-C016
 1.82 with sigma of 0.02
 S14-C6HA
 2.75 with sigma of 0.02
 S13-C2AA = S14-C016
 1.82 with sigma of 0.02
 C5-O34
 2.42 with sigma of 0.02
 C5-O59
 2.42 with sigma of 0.02
 O59-O34
 2.1 with sigma of 0.02
 O52-C29
 1.21 with sigma of 0.02
 O52-N68
 2.2 with sigma of 0.02
 S12-S13 = S4_$1-S5_$1 = S2_$1-S3_$1 = S7_$1-S6_$1 = S8_$1-S9_$1 = S11_$1-S10_$1
 2.07 with sigma of 0.02
 C30-C23
 1.52 with sigma of 0.02
 C7GA-C30
 2.5 with sigma of 0.02
 S6-C176
 1.82 with sigma of 0.02
 S6-C272
 2.75 with sigma of 0.02
 S5-C106
 1.82 with sigma of 0.02
 S5-C272
 2.75 with sigma of 0.02
 C35-O1AA
 2.42 with sigma of 0.02
 O1-C01U
 1.21 with sigma of 0.02
 O1-N72
 2.33 with sigma of 0.02
 O3-O1AA
 2.11 with sigma of 0.02
 O3-C35
 2.42 with sigma of 0.02
 C00S-S3
 2.75 with sigma of 0.02
 C01L-C29
 2.5 with sigma of 0.02
 C29-C01L
 2.5 with sigma of 0.02
 C02F-C29
 2.5 with sigma of 0.02
 C29-C00K
 1.52 with sigma of 0.02
 C00K-O52
 2.42 with sigma of 0.02
 C00S-S4
 2.75 with sigma of 0.02
 S3-C013 = S4-C00X
 1.83 with sigma of 0.02
 O37-C80
 1.21 with sigma of 0.02
 C34-C57
 1.54 with sigma of 0.02
 C57-C34
 1.54 with sigma of 0.02
 N64-C80 = N64-C57
 1.47 with sigma of 0.02
 C63-C57
 2.5 with sigma of 0.02
 C81-C100
 2.5 with sigma of 0.02
 C100-C34
 2.5 with sigma of 0.02
 N64-C100
 2.4 with sigma of 0.02
 C81-C63 = C81-C32 = C63-C100 = C57-C100
 1.54 with sigma of 0.02
 C57-C100 = C57-C34
 1.54 with sigma of 0.02
 C80-C57
 2.5 with sigma of 0.02
 O34-C24
 1.21 with sigma of 0.02
 O59-C24
 1.43 with sigma of 0.02
 C7JA-C5KA
 2.5 with sigma of 0.02
 C19-C5KA
 2.5 with sigma of 0.02
 S12-C2EA
 1.82 with sigma of 0.02
 C0FA-S12
 2.8 with sigma of 0.02
 S11-C27
 1.82 with sigma of 0.02
 C0FA-S11
 2.8 with sigma of 0.02
 C5KA-C26
 1.52 with sigma of 0.02
 S8-C0EA
 1.82 with sigma of 0.02
 S8-C01T
 2.8 with sigma of 0.02
 C01T-S7
 2.8 with sigma of 0.02
 S7-C52
 1.82 with sigma of 0.02
 S7-C15
 2.8 with sigma of 0.02
 C7AA-C61
 1.52 with sigma of 0.02
 C25-C61
 2.5 with sigma of 0.02
 C15-C61
 2.5 with sigma of 0.02
 C58_$1-C58
 3.7 with sigma of 0.02
 C7DA-C1AA
 1.52 with sigma of 0.02
 C18-C1AA
 2.5 with sigma of 0.02
 C6FA-C1AA
 2.5 with sigma of 0.02
 S16-C02P
 1.82 with sigma of 0.02
 S16-C58
 2.8 with sigma of 0.02
 S16-C6FA
 2.8 with sigma of 0.02
 S14-S15
 2.07 with sigma of 0.02
 S15-C00R
 1.82 with sigma of 0.02
 C58-S15
 2.8 with sigma of 0.02
 N01P-C5KA \\sim N01P-C028
 with sigma of 0.02
 N4DA-C3GA \\sim N4DA-C4
 with sigma of 0.02
 C028-C01I \\sim C2FA-C01I \\sim C2FA-C0DA \\sim C5AA-C0DA
 with sigma of 0.02
3. Restrained planarity
 O2AA, O9, C3AA, C4AA
 with sigma of 0.1
 O00F, C00V, C0CA, C01K, N4DA, C3GA
 with sigma of 0.1
 S1, C33, C53, C01K
 with sigma of 0.1
 S2, S1, C026, C33, C53
 with sigma of 0.1
 C028, O5GA, C87, O79
 with sigma of 0.1
 S9, S10, C00H, C00G, C66, C02E, C024, C01E
 with sigma of 0.1
 C6AA, C6IA, C01D, N64, C80, O37
 with sigma of 0.1
 S13, C6HA, C2AA, C6AA, C6IA, C01D, C016, S14
 with sigma of 0.1
 C5, C24, O34, O59
 with sigma of 0.1
 S5, S6, C176, C7GA, C23, C3IA, C106, C272
 with sigma of 0.1
 C02E, O1, C01U, N72
 with sigma of 0.1
 O3, O1AA, C35, C0AA
 with sigma of 0.1
 C01L, C00K, C02F, C29, O52, N68
 with sigma of 0.1
 S3, S4, C00S, C00X, C013
 with sigma of 0.1
 C57, C34, O49, O4AA
 with sigma of 0.1
 S11, C27, C19, C26, C7JA, C2EA, C0FA, S12
 with sigma of 0.1
 S3, S4, C00S, C013, C02F, C00K, C01L, C00X
 with sigma of 0.1
 S8, S7, C0EA, C01T, C52, C15, C7AA, C25, C61
 with sigma of 0.1
 C18, C7DA, C6FA, C1AA
 with sigma of 0.1
 C02P, C58, C00R, C18, C7DA, C6FA, S15, S16
 with sigma of 0.1
4. Rigid bond restraints
 O49, O4AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O2AA \\sim O9 \\sim C4AA: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C66) = Uanis(C02E) = Uanis(C024) = Uanis(C01E) = Uanis(C00H) = Uanis(C00G)
Uanis(C026) = Uanis(C33) = Uanis(C53) = Uanis(C01K) = Uanis(C00V) = Uanis(C0CA)
Uanis(C00V) = Uanis(C3GA)
Uanis(C02E) = Uanis(C01U)
Uanis(C00V) = Uanis(C3GA) = Uanis(C3AA) = Uanis(C4AA) = Uanis(C4) = Uanis(C76)
= Uanis(C40) = Uanis(C68)
Uanis(C81) = Uanis(C32)
Uanis(C24) = Uanis(C29) = Uanis(C5)
Uanis(O2AA) = Uanis(O9)
Uanis(S13) = Uanis(S12) = Uanis(S10) = Uanis(S6) = Uanis(S7) = Uanis(S11)
Uanis(C5KA) = Uanis(C87)
Uanis(C02E) = Uanis(C01U) = Uanis(C0AA) = Uanis(C35)
Uanis(C35) = Uanis(C22) = Uanis(C10) = Uanis(C7) = Uanis(C13)
Uanis(C24) = Uanis(C54) = Uanis(C34)
Uanis(C5) = Uanis(C36)
Uanis(O49) = Uanis(O4AA) = Uanis(O37)
Uanis(S2) = Uanis(S9) = Uanis(S8)
Uanis(O00E) = Uanis(O5GA) = Uanis(O79)
Uanis(S5) = Uanis(S4)
Uanis(C3IA) = Uanis(C106) = Uanis(C272) = Uanis(C176) = Uanis(C7GA) = Uanis(C23)
Uanis(C013) = Uanis(C02F) = Uanis(C00K) = Uanis(C01L) = Uanis(C00X) =
Uanis(C00S)
Uanis(C87) = Uanis(C028) = Uanis(C01I) = Uanis(C2FA) = Uanis(C0DA) = Uanis(C5AA)
Uanis(N61) = Uanis(N4DA)
Uanis(C29) = Uanis(C00K) = Uanis(C02F) = Uanis(C013) = Uanis(C00S) =
Uanis(C00X) = Uanis(C01L)
Uanis(C0DA) = Uanis(C2FA) = Uanis(C01I) = Uanis(C028)
Uanis(C34) = Uanis(C57)
Uanis(C100) = Uanis(C80) = Uanis(C6IA) = Uanis(C6AA) = Uanis(C2AA) =
Uanis(C6HA) = Uanis(C016) = Uanis(C01D) = Uanis(C57) = Uanis(C34)
Uanis(N72) = Uanis(N9AA)
Uanis(C7JA) = Uanis(C2EA) = Uanis(C0FA) = Uanis(C27) = Uanis(C19) = Uanis(C26)
= Uanis(C5KA)
Uanis(N01P) = Uanis(N6GA)
Uanis(S15) = Uanis(S16) = Uanis(S14)
Uanis(C7AA) = Uanis(C25) = Uanis(C0EA) = Uanis(C01T) = Uanis(C52) = Uanis(C15)
Uanis(C6FA) = Uanis(C7DA) = Uanis(C18) = Uanis(C00R) = Uanis(C58) = Uanis(C02P)
6. Others
 Fixed Uiso: C30(0.24) C1AA(0.24)
7.a Ternary CH refined with riding coordinates:
 C028(H028), C5(H5), C3AA(H3AA), C57(H57), C35(H35)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C01I(H01A,H01B), C0DA(H0DA,H0DB), C2FA(H2FA,H2FB), C5AA(H5AA,
 H5AB), C36(H36A,H36B), C76(H76A,H76B), C7(H7A,H7B), C10(H10A,H10B), C22(H22A,
 H22B), C13(H13A,H13B), C40(H40A,H40B), C68(H68A,H68B), C100(H10C,H10D),
 C63(H63A,H63B), C81(H81A,H81B), C32(H32A,H32B)
7.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C66(H66), C024(H024), C00S(H00S), C01L(H01L), C02F(H02F),
 C0CA(H0CA), C33(H33), C01K(H01K), N01P(H01P), C58(H58), C18(H18), C6FA(H6FA),
 C7GA(H7GA), C3IA(H3IA), C272(H272), C19(H19), C7JA(H7JA), C0FA(H0FA),
 C01T(H01T), C15(H15), C25(H25), N4DA(H4DA), C6HA(H6HA), C6AA(H6AA), C01D(H01D),
  N72(H72), N68(H68), N64(H64)
7.d Fitted hexagon refined as free rotating group:
 C00H(C00G,C66,C02E,C024,C01E), C00S(C00X,C01L,C00K,C02F,C013), C00V(C0CA,C026,
 C33,C53,C01K), C02P(C58,C00R,C18,C7DA,C6FA), C176(C7GA,C23,C3IA,C106,C272),
 C27(C19,C26,C7JA,C2EA,C0FA), C0EA(C01T,C52,C15,C7AA,C25), C6HA(C2AA,C6AA,C6IA,
 C01D,C016)
7.e Idealised Me refined as rotating group:
 N6GA(H6GA,H6GB,H6GC), N9AA(H9AA,H9AB,H9AC), N61(H61A,H61B,H61C), N70(H70A,
 H70B,H70C)
;
_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
S3 S 0.6274(3) 0.4918(4) 0.56274(12) 0.252(3) Uani 1 1 d D . . . .
S2 S 0.5682(4) 0.4826(4) 0.53350(12) 0.263(2) Uani 1 1 d D . . . .
S9 S 0.6173(4) 0.5595(4) 0.46097(12) 0.263(2) Uani 1 1 d D . . . .
S10 S 0.5465(6) 0.5128(6) 0.33042(17) 0.324(2) Uani 1 1 d D . . . .
C4 C 0.3409(9) 0.3444(8) 0.6792(5) 0.245(3) Uani 1 1 d D . . . .
H4A H 0.334097 0.336004 0.655652 0.294 Uiso 1 1 calc R . . . .
H4B H 0.308478 0.341847 0.688824 0.294 Uiso 1 1 calc R . . . .
S11 S 0.5999(6) 0.5954(5) 0.32740(18) 0.324(2) Uani 1 1 d D . . . .
S1 S 0.3547(3) 0.3730(4) 0.52132(12) 0.242(3) Uani 1 1 d D . . . .
S8 S 0.6272(4) 0.6328(4) 0.44814(12) 0.263(2) Uani 1 1 d D . . . .
S5 S 0.6129(5) 0.3917(5) 0.44073(19) 0.299(4) Uani 1 1 d D . . . .
S4 S 0.6364(5) 0.3529(5) 0.4744(2) 0.299(4) Uani 1 1 d D . . . .
S6 S 0.6967(6) 0.5480(5) 0.35490(18) 0.324(2) Uani 1 1 d D . . . .
O00E O 0.4175(7) 0.6577(8) 0.3471(4) 0.231(3) Uani 1 1 d D . . . .
O00F O 0.4843(7) 0.4465(7) 0.6594(3) 0.252(8) Uani 1 1 d D . . . .
C00H C 0.5822(5) 0.5363(5) 0.3961(3) 0.244(3) Uani 1 1 d . . . . .
H00H H 0.602215 0.572966 0.390697 0.292 Uiso 1 1 calc R . . . .
C00G C 0.5507(7) 0.4995(6) 0.3726(2) 0.244(3) Uani 1 1 d DG . . . .
C66 C 0.5214(7) 0.4459(6) 0.3805(2) 0.244(3) Uani 1 1 d DG . . . .
H66 H 0.499881 0.420727 0.364413 0.292 Uiso 1 1 calc R . . . .
C02E C 0.5236(7) 0.4291(5) 0.4119(3) 0.244(3) Uani 1 1 d DG . . . .
C024 C 0.5551(8) 0.4659(6) 0.4354(2) 0.244(3) Uani 1 1 d DG . . . .
H024 H 0.556611 0.454366 0.456843 0.292 Uiso 1 1 calc R . . . .
C01E C 0.5844(6) 0.5195(5) 0.4275(2) 0.244(3) Uani 1 1 d DG . . . .
C00S C 0.6327(4) 0.4218(5) 0.5197(3) 0.248(2) Uani 1 1 d D . . . .
H00S H 0.619301 0.434841 0.503141 0.297 Uiso 1 1 calc R . . . .
C00X C 0.6525(7) 0.3885(7) 0.5115(2) 0.248(2) Uani 1 1 d DG . . . .
C01L C 0.6721(9) 0.3695(8) 0.5357(3) 0.248(2) Uani 1 1 d DG . . . .
H01L H 0.685611 0.346734 0.530063 0.297 Uiso 1 1 calc R . . . .
C00K C 0.6719(7) 0.3836(7) 0.5680(3) 0.248(2) Uani 1 1 d DG . . . .
C02F C 0.6521(9) 0.4168(8) 0.5762(2) 0.248(2) Uani 1 1 d DG . . . .
H02F H 0.652007 0.426488 0.598328 0.297 Uiso 1 1 calc R . . . .
C013 C 0.6325(7) 0.4359(6) 0.5520(3) 0.248(2) Uani 1 1 d DG . . . .
C00V C 0.4545(5) 0.4268(7) 0.6016(2) 0.245(3) Uani 1 1 d D . . . .
C0CA C 0.5040(4) 0.4513(7) 0.5865(3) 0.245(3) Uani 1 1 d DG . . . .
H0CA H 0.535395 0.467976 0.599336 0.294 Uiso 1 1 calc R . . . .
C026 C 0.5074(5) 0.4514(7) 0.5527(3) 0.245(3) Uani 1 1 d G . . . .
C33 C 0.4614(6) 0.4270(7) 0.5340(2) 0.245(3) Uani 1 1 d DG . . . .
H33 H 0.463755 0.427036 0.510889 0.294 Uiso 1 1 calc R . . . .
C53 C 0.4119(5) 0.4025(6) 0.5491(2) 0.245(3) Uani 1 1 d DG . . . .
C01K C 0.4085(4) 0.4024(6) 0.5829(3) 0.245(3) Uani 1 1 d DG . . . .
H01K H 0.374703 0.385689 0.593208 0.294 Uiso 1 1 calc R . . . .
C01I C 0.3236(19) 0.4935(16) 0.3774(5) 0.335(7) Uani 1 1 d D . . . .
H01A H 0.287868 0.462035 0.374455 0.402 Uiso 1 1 calc R . . . .
H01B H 0.349537 0.480962 0.375981 0.402 Uiso 1 1 calc R . . . .
O1 O 0.4854(6) 0.3637(6) 0.4528(2) 0.203(5) Uani 1 1 d D . . . .
N01P N 0.3915(10) 0.5603(9) 0.3519(5) 0.282(9) Uani 1 1 d D . . . .
H01P H 0.406600 0.541605 0.357178 0.338 Uiso 1 1 calc R . . . .
C01U C 0.4805(8) 0.3775(7) 0.4257(4) 0.244(3) Uani 1 1 d D . . . .
S7 S 0.7539(6) 0.6268(5) 0.34728(18) 0.324(2) Uani 1 1 d D . . . .
C028 C 0.3342(11) 0.5321(11) 0.3473(4) 0.335(7) Uani 1 1 d D . . . .
H028 H 0.320768 0.556770 0.353147 0.402 Uiso 1 1 calc R . . . .
C02P C 0.7790(6) 0.8617(8) 0.5070(5) 0.295(7) Uani 1 1 d D . . . .
C58 C 0.7407(7) 0.8134(7) 0.4940(5) 0.295(7) Uani 1 1 d DG . . . .
H58 H 0.750988 0.794168 0.479894 0.354 Uiso 1 1 calc R . . . .
C00R C 0.6874(6) 0.7932(6) 0.5016(5) 0.295(7) Uani 1 1 d DG . . . .
C18 C 0.6724(6) 0.8213(8) 0.5223(6) 0.295(7) Uani 1 1 d DG . . . .
H18 H 0.635955 0.807474 0.527468 0.354 Uiso 1 1 calc R . . . .
C7DA C 0.7106(8) 0.8696(8) 0.5353(5) 0.295(7) Uani 1 1 d DG . . . .
C6FA C 0.7639(7) 0.8898(7) 0.5276(5) 0.295(7) Uani 1 1 d DG . . . .
H6FA H 0.790057 0.922881 0.536513 0.354 Uiso 1 1 calc R . . . .
C5 C 0.7298(7) 0.3801(10) 0.6508(5) 0.248(2) Uani 1 1 d D U . . .
H5 H 0.729290 0.349645 0.639091 0.297 Uiso 1 1 calc R . . . .
C176 C 0.7081(6) 0.4935(6) 0.3709(3) 0.331(12) Uani 1 1 d D . . . .
C7GA C 0.7461(6) 0.4797(9) 0.3630(3) 0.331(12) Uani 1 1 d DG . . . .
H7GA H 0.772143 0.499351 0.346851 0.397 Uiso 1 1 calc R . . . .
C23 C 0.7460(7) 0.4372(10) 0.3785(4) 0.331(12) Uani 1 1 d DG . . . .
C3IA C 0.7079(8) 0.4085(8) 0.4021(4) 0.331(12) Uani 1 1 d G . . . .
H3IA H 0.707849 0.379423 0.412734 0.397 Uiso 1 1 calc R . . . .
C106 C 0.6699(6) 0.4223(7) 0.4101(3) 0.331(12) Uani 1 1 d DG . . . .
C272 C 0.6700(5) 0.4648(7) 0.3945(3) 0.331(12) Uani 1 1 d DG . . . .
H272 H 0.643994 0.474229 0.399947 0.397 Uiso 1 1 calc R . . . .
C29 C 0.6904(13) 0.3628(12) 0.5950(4) 0.248(2) Uani 1 1 d D . . . .
C27 C 0.5608(10) 0.6291(7) 0.3405(3) 0.335(7) Uani 1 1 d D . . . .
C19 C 0.5062(10) 0.6093(7) 0.3401(4) 0.335(7) Uani 1 1 d DG . . . .
H19 H 0.482962 0.574127 0.332742 0.402 Uiso 1 1 calc R . . . .
C26 C 0.4858(8) 0.6409(9) 0.3506(4) 0.335(7) Uani 1 1 d DG . . . .
C7JA C 0.5198(10) 0.6924(8) 0.3614(4) 0.335(7) Uani 1 1 d DG . . . .
H7JA H 0.505816 0.714031 0.368513 0.402 Uiso 1 1 calc R . . . .
C2EA C 0.5744(9) 0.7122(6) 0.3618(4) 0.335(7) Uani 1 1 d DG . . . .
C0FA C 0.5948(8) 0.6805(8) 0.3513(3) 0.335(7) Uani 1 1 d DG . . . .
H0FA H 0.632105 0.694031 0.351592 0.402 Uiso 1 1 calc R . . . .
S13 S 0.5924(6) 0.8211(6) 0.37823(18) 0.324(2) Uani 1 1 d D . . . .
O52 O 0.7086(10) 0.3349(8) 0.5953(4) 0.279(9) Uani 1 1 d D . . . .
C0DA C 0.2674(14) 0.4815(18) 0.4251(7) 0.335(7) Uani 1 1 d D . . . .
H0DA H 0.253262 0.504998 0.431170 0.402 Uiso 1 1 calc R . . . .
H0DB H 0.244738 0.456927 0.407719 0.402 Uiso 1 1 calc R . . . .
C0EA C 0.6846(6) 0.6629(8) 0.4214(3) 0.279(6) Uani 1 1 d D . . . .
C01T C 0.6961(6) 0.6371(6) 0.3970(4) 0.279(6) Uani 1 1 d DG . . . .
H01T H 0.673023 0.600269 0.393170 0.334 Uiso 1 1 calc R . . . .
C52 C 0.7415(7) 0.6652(7) 0.3780(4) 0.279(6) Uani 1 1 d DG . . . .
C15 C 0.7754(6) 0.7191(7) 0.3836(4) 0.279(6) Uani 1 1 d DG . . . .
H15 H 0.806395 0.738327 0.370648 0.334 Uiso 1 1 calc R . . . .
C7AA C 0.7638(7) 0.7449(6) 0.4080(5) 0.279(6) Uani 1 1 d DG . . . .
C25 C 0.7184(8) 0.7168(8) 0.4269(3) 0.279(6) Uani 1 1 d DG . . . .
H25 H 0.710466 0.734426 0.443632 0.334 Uiso 1 1 calc R . . . .
N4DA N 0.3903(6) 0.3989(7) 0.6465(3) 0.304(10) Uani 1 1 d D . . . .
H4DA H 0.363603 0.384100 0.632639 0.364 Uiso 1 1 calc R . . . .
C2FA C 0.3264(14) 0.5150(14) 0.4132(6) 0.335(7) Uani 1 1 d D . . . .
H2FA H 0.350532 0.508641 0.427115 0.402 Uiso 1 1 calc R . . . .
H2FB H 0.338482 0.553459 0.413155 0.402 Uiso 1 1 calc R . . . .
C6HA C 0.5788(7) 0.7750(7) 0.4411(3) 0.248(2) Uani 1 1 d D . . . .
H6HA H 0.601945 0.761769 0.435925 0.297 Uiso 1 1 calc R . . . .
C2AA C 0.5688(6) 0.8041(6) 0.4182(2) 0.248(2) Uani 1 1 d DG . . . .
C6AA C 0.5349(7) 0.8234(6) 0.4258(3) 0.248(2) Uani 1 1 d G . . . .
H6AA H 0.528097 0.843273 0.410082 0.297 Uiso 1 1 calc R . . . .
C6IA C 0.5111(7) 0.8135(7) 0.4563(4) 0.248(2) Uani 1 1 d DG . . . .
C01D C 0.5211(8) 0.7844(8) 0.4792(3) 0.248(2) Uani 1 1 d G . . . .
H01D H 0.504754 0.777688 0.500106 0.297 Uiso 1 1 calc R . . . .
C016 C 0.5549(8) 0.7651(8) 0.4716(3) 0.248(2) Uani 1 1 d DG . . . .
C3GA C 0.4540(7) 0.4294(10) 0.6382(4) 0.245(3) Uani 1 1 d D . . . .
N6GA N 0.2210(12) 0.4235(11) 0.4736(5) 0.282(9) Uani 1 1 d D . . . .
H6GA H 0.193464 0.403646 0.459931 0.338 Uiso 1 1 calc GR . . . .
H6GB H 0.215387 0.448009 0.483842 0.338 Uiso 1 1 calc GR . . . .
H6GC H 0.223587 0.401953 0.488748 0.338 Uiso 1 1 calc GR . . . .
O5GA O 0.3433(6) 0.5109(7) 0.2911(4) 0.231(3) Uani 1 1 d D . . . .
S12 S 0.6308(6) 0.7801(6) 0.37519(18) 0.324(2) Uani 1 1 d D . . . .
N72 N 0.4338(9) 0.3502(8) 0.4060(6) 0.301(10) Uani 1 1 d D . . . .
H72 H 0.421716 0.367064 0.394093 0.362 Uiso 1 1 calc R . . . .
S14 S 0.5639(9) 0.7273(6) 0.5032(3) 0.417(8) Uani 1 1 d D . . . .
C5AA C 0.2693(14) 0.4500(19) 0.4553(8) 0.335(7) Uani 1 1 d D . . . .
H5AA H 0.278553 0.423211 0.447781 0.402 Uiso 1 1 calc R . . . .
H5AB H 0.298154 0.474901 0.469934 0.402 Uiso 1 1 calc R . . . .
C5KA C 0.4258(9) 0.6184(9) 0.3484(7) 0.335(7) Uani 1 1 d D . . . .
O2AA O 0.3522(6) 0.4596(8) 0.6762(3) 0.227(4) Uani 1 1 d D U . . .
O9 O 0.3700(6) 0.4500(7) 0.7246(3) 0.227(4) Uani 1 1 d D U . . .
C3AA C 0.3875(9) 0.4018(8) 0.6831(4) 0.245(3) Uani 1 1 d D . . . .
H3AA H 0.419075 0.406757 0.695809 0.294 Uiso 1 1 calc R . . . .
N68 N 0.6934(8) 0.3845(9) 0.6285(4) 0.303(15) Uani 1 1 d D . . . .
H68 H 0.674311 0.398970 0.634314 0.364 Uiso 1 1 calc R . . . .
S15 S 0.6332(9) 0.7291(6) 0.4933(3) 0.417(8) Uani 1 1 d D . . . .
S16 S 0.8517(6) 0.8934(5) 0.4985(2) 0.417(8) Uani 1 1 d D . . . .
O3 O 0.3378(8) 0.3045(7) 0.3843(6) 0.294(12) Uani 1 1 d D . . . .
C24 C 0.7878(9) 0.4172(10) 0.6459(6) 0.248(2) Uani 1 1 d D . . . .
O34 O 0.8132(9) 0.4609(11) 0.6371(4) 0.44(3) Uani 1 1 d D . . . .
C57 C 0.4690(9) 0.9129(9) 0.4610(5) 0.248(2) Uani 1 1 d D . . . .
H57 H 0.460808 0.892072 0.481696 0.297 Uiso 1 1 calc R . . . .
C87 C 0.3093(12) 0.5059(11) 0.3171(4) 0.335(7) Uani 1 1 d D . . . .
O1AA O 0.3203(11) 0.2239(6) 0.3870(3) 0.40(2) Uani 1 1 d D . . . .
N64 N 0.4827(7) 0.8797(8) 0.4448(6) 0.33(2) Uani 1 1 d D . . . .
H64 H 0.497963 0.887539 0.425539 0.394 Uiso 1 1 calc R . . . .
C36 C 0.7011(12) 0.3469(10) 0.6826(5) 0.248(2) Uani 1 1 d D U . . .
H36A H 0.726169 0.341949 0.696441 0.297 Uiso 1 1 calc R . . . .
H36B H 0.686043 0.365046 0.695582 0.297 Uiso 1 1 calc R . . . .
O59 O 0.8187(7) 0.3933(11) 0.6511(9) 0.38(2) Uani 1 1 d D . . . .
O79 O 0.2613(6) 0.4811(7) 0.3073(4) 0.231(3) Uani 1 1 d D . . . .
C35 C 0.4063(7) 0.2898(8) 0.4072(4) 0.244(3) Uani 1 1 d D . . . .
H35 H 0.395015 0.283818 0.430593 0.292 Uiso 1 1 calc R . . . .
C80 C 0.4695(11) 0.8286(10) 0.4627(5) 0.248(2) Uani 1 1 d D . . . .
C54 C 0.6566(11) 0.2932(10) 0.6696(6) 0.248(2) Uani 1 1 d D . . . .
C76 C 0.3517(11) 0.3030(9) 0.6955(4) 0.245(3) Uani 1 1 d D . . . .
H76A H 0.390384 0.316435 0.697003 0.294 Uiso 1 1 calc R . . . .
H76B H 0.334943 0.269354 0.683044 0.294 Uiso 1 1 calc R . . . .
C7 C 0.4828(13) 0.2241(11) 0.3727(4) 0.244(3) Uani 1 1 d D . . . .
H7A H 0.501833 0.228002 0.351908 0.292 Uiso 1 1 calc R . . . .
H7B H 0.451019 0.188119 0.373125 0.292 Uiso 1 1 calc R . . . .
C10 C 0.4503(12) 0.2741(12) 0.4082(4) 0.244(3) Uani 1 1 d D . . . .
H10A H 0.482052 0.302413 0.419392 0.292 Uiso 1 1 calc R . . . .
H10B H 0.437262 0.240978 0.421014 0.292 Uiso 1 1 calc R . . . .
C4AA C 0.3667(10) 0.4400(8) 0.6905(6) 0.245(3) Uani 1 1 d D U . . .
C0AA C 0.3518(8) 0.2711(14) 0.3906(4) 0.244(3) Uani 1 1 d D . . . .
C22 C 0.4656(13) 0.2658(12) 0.3744(4) 0.244(3) Uani 1 1 d D . . . .
H22A H 0.495104 0.299986 0.366364 0.292 Uiso 1 1 calc R . . . .
H22B H 0.434996 0.255019 0.359621 0.292 Uiso 1 1 calc R . . . .
C13 C 0.5190(11) 0.2304(11) 0.4013(4) 0.244(3) Uani 1 1 d D . . . .
H13A H 0.553848 0.237537 0.392814 0.292 Uiso 1 1 calc R . . . .
H13B H 0.525029 0.261515 0.414465 0.292 Uiso 1 1 calc R . . . .
N9AA N 0.4970(13) 0.1834(10) 0.4224(6) 0.301(10) Uani 1 1 d D . . . .
H9AA H 0.490094 0.191838 0.442473 0.362 Uiso 1 1 calc GR . . . .
H9AB H 0.520917 0.171985 0.424292 0.362 Uiso 1 1 calc GR . . . .
H9AC H 0.466402 0.157119 0.413507 0.362 Uiso 1 1 calc GR . . . .
C34 C 0.4141(9) 0.9049(10) 0.4585(5) 0.248(2) Uani 1 1 d D . . . .
O49 O 0.4098(11) 0.9495(9) 0.4457(4) 0.276(5) Uani 1 1 d D U . . .
O4AA O 0.3723(11) 0.8658(9) 0.4668(4) 0.276(5) Uani 1 1 d D U . . .
O37 O 0.4428(10) 0.8200(10) 0.4883(4) 0.276(5) Uani 1 1 d D . . . .
C40 C 0.3268(9) 0.2944(12) 0.7302(4) 0.245(3) Uani 1 1 d D . . . .
H40A H 0.299687 0.305455 0.730951 0.294 Uiso 1 1 calc R . . . .
H40B H 0.310197 0.256628 0.736796 0.294 Uiso 1 1 calc R . . . .
C68 C 0.3751(10) 0.3304(11) 0.7525(4) 0.245(3) Uani 1 1 d D . . . .
H68A H 0.408353 0.339265 0.740846 0.294 Uiso 1 1 calc R . . . .
H68B H 0.375305 0.364005 0.756767 0.294 Uiso 1 1 calc R . . . .
C100 C 0.5106(11) 0.9626(9) 0.4768(5) 0.248(2) Uani 1 1 d D . . . .
H10C H 0.496242 0.986676 0.480877 0.297 Uiso 1 1 calc R . . . .
H10D H 0.541569 0.981062 0.462084 0.297 Uiso 1 1 calc R . . . .
C63 C 0.5284(11) 0.9492(14) 0.5099(5) 0.32(2) Uani 1 1 d D . . . .
H63A H 0.497114 0.927714 0.523919 0.385 Uiso 1 1 calc R . . . .
H63B H 0.546595 0.928675 0.505806 0.385 Uiso 1 1 calc R . . . .
C30 C 0.7922(10) 0.4278(11) 0.3700(9) 0.240 Uiso 1 1 d D . . . .
C1AA C 0.6946(10) 0.8992(10) 0.5583(7) 0.240 Uiso 1 1 d D . . . .
N61 N 0.3745(11) 0.3056(11) 0.7839(5) 0.304(10) Uani 1 1 d D . . . .
H61A H 0.346317 0.301283 0.795956 0.364 Uiso 1 1 calc GR . . . .
H61B H 0.405156 0.326817 0.794882 0.364 Uiso 1 1 calc GR . . . .
H61C H 0.371604 0.273381 0.780257 0.364 Uiso 1 1 calc GR . . . .
C81 C 0.5665(11) 1.0020(11) 0.5269(6) 0.290(14) Uani 1 1 d D . . . .
H81A H 0.547996 1.022237 0.530920 0.347 Uiso 1 1 calc R . . . .
H81B H 0.597298 1.023555 0.512512 0.347 Uiso 1 1 calc R . . . .
C32 C 0.5860(11) 0.9915(12) 0.5595(6) 0.290(14) Uani 1 1 d D . . . .
H32A H 0.625134 1.014264 0.560792 0.347 Uiso 1 1 calc R . . . .
H32B H 0.570327 1.001393 0.577699 0.347 Uiso 1 1 calc R . . . .
N70 N 0.5718(9) 0.9358(11) 0.5631(7) 0.288(14) Uani 1 1 d D . . . .
H70A H 0.558273 0.918378 0.543932 0.345 Uiso 1 1 calc GR . . . .
H70B H 0.547024 0.920401 0.579094 0.345 Uiso 1 1 calc GR . . . .
H70C H 0.601254 0.934029 0.568429 0.345 Uiso 1 1 calc GR . . . .
C61 C 0.8009(8) 0.8043(7) 0.4143(6) 0.209(7) Uiso 1 1 d D . . . .


_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
S3 S2 2.003(11) . ?
S3 C013 1.760(13) . ?
S2 C026 1.721(13) . ?
S9 S8 2.071(14) . ?
S9 C01E 1.744(10) . ?
S10 S11 2.112(18) . ?
S10 C00G 1.789(10) . ?
C4 C3AA 1.545(15) . ?
C4 C76 1.541(13) . ?
S11 C27 1.911(18) . ?
S1 S1 1.978(13) 4_556 ?
S1 C53 1.837(12) . ?
S8 C0EA 1.814(14) . ?
S5 S4 2.104(14) . ?
S5 C106 1.909(16) . ?
S4 C00X 1.765(12) . ?
S6 S7 2.073(18) . ?
S6 C176 1.891(17) . ?
O00E C5KA 1.28(2) . ?
O00F C3GA 1.159(17) . ?
C00H C00G 1.3900 . ?
C00H C01E 1.3900 . ?
C00G C66 1.3900 . ?
C66 C02E 1.3900 . ?
C02E C024 1.3900 . ?
C02E C01U 1.503(15) . ?
C024 C01E 1.3900 . ?
C00S C00X 1.3900 . ?
C00S C013 1.3900 . ?
C00X C01L 1.3900 . ?
C01L C00K 1.3900 . ?
C00K C02F 1.3900 . ?
C00K C29 1.484(13) . ?
C02F C013 1.3900 . ?
C00V C0CA 1.3900 . ?
C00V C01K 1.3900 . ?
C00V C3GA 1.501(14) . ?
C0CA C026 1.3900 . ?
C026 C33 1.3900 . ?
C33 C53 1.3900 . ?
C53 C01K 1.3900 . ?
C01I C028 1.59(2) . ?
C01I C2FA 1.582(19) . ?
O1 C01U 1.214(17) . ?
N01P C028 1.455(18) . ?
N01P C5KA 1.476(15) . ?
C01U N72 1.431(19) . ?
S7 C52 1.835(13) . ?
C028 C87 1.44(2) . ?
C02P C58 1.3900 . ?
C02P C6FA 1.3900 . ?
C02P S16 1.870(14) . ?
C58 C00R 1.3900 . ?
C00R C18 1.3900 . ?
C00R S15 1.770(16) . ?
C18 C7DA 1.3900 . ?
C7DA C6FA 1.3900 . ?
C7DA C1AA 1.499(16) . ?
C5 N68 1.452(16) . ?
C5 C24 1.49(2) . ?
C5 C36 1.59(2) . ?
C176 C7GA 1.3900 . ?
C176 C272 1.3900 . ?
C7GA C23 1.3900 . ?
C23 C3IA 1.3900 . ?
C23 C30 1.54(2) . ?
C3IA C106 1.3900 . ?
C106 C272 1.3900 . ?
C29 O52 1.169(18) . ?
C29 N68 1.495(17) . ?
C27 C19 1.3900 . ?
C27 C0FA 1.3900 . ?
C19 C26 1.3900 . ?
C26 C7JA 1.3900 . ?
C26 C5KA 1.527(17) . ?
C7JA C2EA 1.3900 . ?
C2EA C0FA 1.3900 . ?
C2EA S12 1.910(19) . ?
S13 C2AA 1.749(12) . ?
S13 S12 2.003(17) . ?
C0DA C2FA 1.566(19) . ?
C0DA C5AA 1.559(18) . ?
C0EA C01T 1.3900 . ?
C0EA C25 1.3900 . ?
C01T C52 1.3900 . ?
C52 C15 1.3900 . ?
C15 C7AA 1.3900 . ?
C7AA C25 1.3900 . ?
C7AA C61 1.533(15) . ?
N4DA C3GA 1.640(14) . ?
N4DA C3AA 1.509(16) . ?
C6HA C2AA 1.3900 . ?
C6HA C016 1.3900 . ?
C2AA C6AA 1.3900 . ?
C6AA C6IA 1.3900 . ?
C6IA C01D 1.3900 . ?
C6IA C80 1.50(2) . ?
C01D C016 1.3900 . ?
C016 S14 1.801(13) . ?
N6GA C5AA 1.43(2) . ?
O5GA C87 1.41(2) . ?
N72 C35 1.52(2) . ?
S14 S15 2.03(2) . ?
O2AA C4AA 1.04(3) . ?
O9 C4AA 1.42(3) . ?
C3AA C4AA 1.537(17) . ?
S16 S16 2.10(2) 4_556 ?
O3 C0AA 1.25(3) . ?
C24 O34 1.16(2) . ?
C24 O59 1.40(2) . ?
C57 N64 1.381(19) . ?
C57 C34 1.498(15) . ?
C57 C100 1.491(16) . ?
C87 O79 1.27(3) . ?
O1AA C0AA 1.22(3) . ?
N64 C80 1.52(2) . ?
C36 C54 1.540(18) . ?
C35 C10 1.557(17) . ?
C35 C0AA 1.553(15) . ?
C80 O37 1.255(16) . ?
C76 C40 1.557(14) . ?
C7 C22 1.525(17) . ?
C7 C13 1.527(17) . ?
C10 C22 1.513(16) . ?
C13 N9AA 1.467(18) . ?
C34 O49 1.46(2) . ?
C34 O4AA 1.23(2) . ?
C40 C68 1.562(15) . ?
C68 N61 1.47(2) . ?
C100 C63 1.57(2) . ?
C63 C81 1.54(2) . ?
C81 C32 1.541(16) . ?
C32 N70 1.464(18) . ?

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
C013 S3 S2 101.0(7) . . ?
C026 S2 S3 112.6(6) . . ?
C01E S9 S8 103.5(6) . . ?
C00G S10 S11 102.2(7) . . ?
C3AA C4 C76 112.7(16) . . ?
C27 S11 S10 106.2(10) . . ?
C53 S1 S1 111.7(6) . 4_556 ?
C0EA S8 S9 105.7(7) . . ?
C106 S5 S4 104.1(8) . . ?
C00X S4 S5 108.2(7) . . ?
C176 S6 S7 126.7(9) . . ?
C00G C00H C01E 120.0 . . ?
C00H C00G S10 126.4(9) . . ?
C00H C00G C66 120.0 . . ?
C66 C00G S10 113.4(9) . . ?
C02E C66 C00G 120.0 . . ?
C66 C02E C01U 122.5(9) . . ?
C024 C02E C66 120.0 . . ?
C024 C02E C01U 114.0(8) . . ?
C02E C024 C01E 120.0 . . ?
C00H C01E S9 126.9(8) . . ?
C024 C01E S9 112.9(8) . . ?
C024 C01E C00H 120.0 . . ?
C00X C00S C013 120.0 . . ?
C00S C00X S4 122.4(8) . . ?
C01L C00X S4 114.8(8) . . ?
C01L C00X C00S 120.0 . . ?
C00X C01L C00K 120.0 . . ?
C01L C00K C02F 120.0 . . ?
C01L C00K C29 122.4(10) . . ?
C02F C00K C29 117.6(10) . . ?
C00K C02F C013 120.0 . . ?
C00S C013 S3 121.7(8) . . ?
C02F C013 S3 115.6(8) . . ?
C02F C013 C00S 120.0 . . ?
C0CA C00V C01K 120.0 . . ?
C0CA C00V C3GA 116.9(9) . . ?
C01K C00V C3GA 123.1(9) . . ?
C026 C0CA C00V 120.0 . . ?
C0CA C026 S2 120.8(8) . . ?
C0CA C026 C33 120.0 . . ?
C33 C026 S2 119.2(8) . . ?
C53 C33 C026 120.0 . . ?
C33 C53 S1 115.3(7) . . ?
C01K C53 S1 124.7(7) . . ?
C01K C53 C33 120.0 . . ?
C53 C01K C00V 120.0 . . ?
C2FA C01I C028 119(2) . . ?
C028 N01P C5KA 124(2) . . ?
O1 C01U C02E 119.7(15) . . ?
O1 C01U N72 124.7(17) . . ?
N72 C01U C02E 115.3(14) . . ?
C52 S7 S6 106.0(8) . . ?
N01P C028 C01I 93(2) . . ?
C87 C028 C01I 115(2) . . ?
C87 C028 N01P 123(2) . . ?
C58 C02P C6FA 120.0 . . ?
C58 C02P S16 124.2(10) . . ?
C6FA C02P S16 115.8(10) . . ?
C02P C58 C00R 120.0 . . ?
C58 C00R S15 128.3(12) . . ?
C18 C00R C58 120.0 . . ?
C18 C00R S15 111.1(12) . . ?
C00R C18 C7DA 120.0 . . ?
C18 C7DA C1AA 120.0(12) . . ?
C6FA C7DA C18 120.0 . . ?
C6FA C7DA C1AA 120.0(12) . . ?
C7DA C6FA C02P 120.0 . . ?
N68 C5 C24 117.5(15) . . ?
N68 C5 C36 112.6(16) . . ?
C24 C5 C36 127.6(16) . . ?
C7GA C176 S6 131.1(11) . . ?
C7GA C176 C272 120.0 . . ?
C272 C176 S6 108.9(11) . . ?
C23 C7GA C176 120.0 . . ?
C7GA C23 C3IA 120.0 . . ?
C7GA C23 C30 116.1(16) . . ?
C3IA C23 C30 123.8(15) . . ?
C106 C3IA C23 120.0 . . ?
C3IA C106 S5 130.6(11) . . ?
C272 C106 S5 109.4(11) . . ?
C272 C106 C3IA 120.0 . . ?
C106 C272 C176 120.0 . . ?
C00K C29 N68 118.0(15) . . ?
O52 C29 C00K 132.1(16) . . ?
O52 C29 N68 109.5(14) . . ?
C19 C27 S11 129.2(13) . . ?
C19 C27 C0FA 120.0 . . ?
C0FA C27 S11 110.8(13) . . ?
C26 C19 C27 120.0 . . ?
C19 C26 C7JA 120.0 . . ?
C19 C26 C5KA 118.1(14) . . ?
C7JA C26 C5KA 121.8(14) . . ?
C2EA C7JA C26 120.0 . . ?
C7JA C2EA C0FA 120.0 . . ?
C7JA C2EA S12 130.0(12) . . ?
C0FA C2EA S12 110.0(12) . . ?
C2EA C0FA C27 120.0 . . ?
C2AA S13 S12 98.4(8) . . ?
C5AA C0DA C2FA 105.2(19) . . ?
C01T C0EA S8 126.0(11) . . ?
C01T C0EA C25 120.0 . . ?
C25 C0EA S8 114.0(11) . . ?
C0EA C01T C52 120.0 . . ?
C01T C52 S7 116.3(10) . . ?
C01T C52 C15 120.0 . . ?
C15 C52 S7 123.7(10) . . ?
C52 C15 C7AA 120.0 . . ?
C15 C7AA C61 120.3(12) . . ?
C25 C7AA C15 120.0 . . ?
C25 C7AA C61 119.7(12) . . ?
C7AA C25 C0EA 120.0 . . ?
C3AA N4DA C3GA 104.7(12) . . ?
C0DA C2FA C01I 103(2) . . ?
C2AA C6HA C016 120.0 . . ?
C6HA C2AA S13 129.3(9) . . ?
C6HA C2AA C6AA 120.0 . . ?
C6AA C2AA S13 110.6(9) . . ?
C6IA C6AA C2AA 120.0 . . ?
C6AA C6IA C01D 120.0 . . ?
C6AA C6IA C80 119.3(12) . . ?
C01D C6IA C80 120.3(12) . . ?
C016 C01D C6IA 120.0 . . ?
C6HA C016 S14 124.3(11) . . ?
C01D C016 C6HA 120.0 . . ?
C01D C016 S14 115.7(11) . . ?
O00F C3GA C00V 138.4(13) . . ?
O00F C3GA N4DA 119.1(12) . . ?
C00V C3GA N4DA 102.6(11) . . ?
C2EA S12 S13 100.8(10) . . ?
C01U N72 C35 115.2(16) . . ?
C016 S14 S15 106.5(11) . . ?
N6GA C5AA C0DA 115(2) . . ?
O00E C5KA N01P 135(2) . . ?
O00E C5KA C26 107.6(17) . . ?
N01P C5KA C26 117.4(19) . . ?
C4 C3AA C4AA 110.6(14) . . ?
N4DA C3AA C4 83.0(10) . . ?
N4DA C3AA C4AA 106.8(14) . . ?
C5 N68 C29 115.6(16) . . ?
C00R S15 S14 109.8(13) . . ?
C02P S16 S16 122.8(7) . 4_556 ?
O34 C24 C5 135(2) . . ?
O34 C24 O59 112.0(19) . . ?
O59 C24 C5 113.2(18) . . ?
N64 C57 C34 121.0(15) . . ?
N64 C57 C100 120.7(18) . . ?
C100 C57 C34 117.5(16) . . ?
O5GA C87 C028 117(2) . . ?
O79 C87 C028 133(2) . . ?
O79 C87 O5GA 109.5(16) . . ?
C57 N64 C80 115.5(17) . . ?
C54 C36 C5 104.5(15) . . ?
N72 C35 C10 107.8(15) . . ?
N72 C35 C0AA 104.1(15) . . ?
C10 C35 C0AA 138.8(19) . . ?
N64 C80 C6IA 110.7(15) . . ?
O37 C80 C6IA 126.6(18) . . ?
O37 C80 N64 115.1(16) . . ?
C4 C76 C40 105.3(14) . . ?
C22 C7 C13 110.3(15) . . ?
C22 C10 C35 111.9(15) . . ?
O2AA C4AA O9 116.4(17) . . ?
O2AA C4AA C3AA 134(2) . . ?
O9 C4AA C3AA 109.5(19) . . ?
O3 C0AA O1AA 119.7(19) . . ?
O3 C0AA C35 119(2) . . ?
O1AA C0AA C35 120(2) . . ?
C10 C22 C7 114.2(15) . . ?
N9AA C13 C7 112.9(19) . . ?
O49 C34 C57 116(2) . . ?
O4AA C34 C57 127(2) . . ?
O4AA C34 O49 116(2) . . ?
C68 C40 C76 103.7(15) . . ?
N61 C68 C40 113.5(18) . . ?
C57 C100 C63 110.1(17) . . ?
C81 C63 C100 108(2) . . ?
C63 C81 C32 110.4(16) . . ?
N70 C32 C81 112.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 S2 C026 C0CA 21.9(12) . . . . ?
S3 S2 C026 C33 -159.5(7) . . . . ?
S2 S3 C013 C00S 45.9(13) . . . . ?
S2 S3 C013 C02F -152.8(6) . . . . ?
S2 C026 C33 C53 -178.7(12) . . . . ?
S9 S8 C0EA C01T 41.3(8) . . . . ?
S9 S8 C0EA C25 -139.1(7) . . . . ?
S10 C00G C66 C02E 175.7(14) . . . . ?
C4 C3AA C4AA O2AA -82(3) . . . . ?
C4 C3AA C4AA O9 99.1(18) . . . . ?
C4 C76 C40 C68 -98(2) . . . . ?
S11 S10 C00G C00H -0.2(16) . . . . ?
S11 S10 C00G C66 -175.5(8) . . . . ?
S11 C27 C19 C26 -179.3(7) . . . . ?
S11 C27 C0FA C2EA 179.5(6) . . . . ?
S1 S1 C53 C33 24.8(9) 4_556 . . . ?
S1 S1 C53 C01K -156.4(8) 4_556 . . . ?
S1 C53 C01K C00V -178.8(11) . . . . ?
S8 S9 C01E C00H 19.9(15) . . . . ?
S8 S9 C01E C024 -155.3(7) . . . . ?
S8 C0EA C01T C52 179.6(4) . . . . ?
S8 C0EA C25 C7AA -179.6(4) . . . . ?
S5 S4 C00X C00S 22.7(16) . . . . ?
S5 S4 C00X C01L -176.1(8) . . . . ?
S5 C106 C272 C176 -179.9(8) . . . . ?
S4 C00X C01L C00K -161.7(14) . . . . ?
S6 S7 C52 C01T -6.3(10) . . . . ?
S6 S7 C52 C15 172.0(9) . . . . ?
S6 C176 C7GA C23 -180.0(4) . . . . ?
S6 C176 C272 C106 180.0(3) . . . . ?
C00H C00G C66 C02E 0.0 . . . . ?
C00G C00H C01E S9 -174.9(16) . . . . ?
C00G C00H C01E C024 0.0 . . . . ?
C00G C66 C02E C024 0.0 . . . . ?
C00G C66 C02E C01U 157.6(16) . . . . ?
C66 C02E C024 C01E 0.0 . . . . ?
C66 C02E C01U O1 177.1(15) . . . . ?
C66 C02E C01U N72 -8(2) . . . . ?
C02E C024 C01E S9 175.6(14) . . . . ?
C02E C024 C01E C00H 0.0 . . . . ?
C02E C01U N72 C35 146(2) . . . . ?
C024 C02E C01U O1 -24(2) . . . . ?
C024 C02E C01U N72 150.8(16) . . . . ?
C01E C00H C00G S10 -175.1(16) . . . . ?
C01E C00H C00G C66 0.0 . . . . ?
C00S C00X C01L C00K 0.0 . . . . ?
C00X C00S C013 S3 160.5(15) . . . . ?
C00X C00S C013 C02F 0.0 . . . . ?
C00X C01L C00K C02F 0.0 . . . . ?
C00X C01L C00K C29 177.6(19) . . . . ?
C01L C00K C02F C013 0.0 . . . . ?
C01L C00K C29 O52 3(5) . . . . ?
C01L C00K C29 N68 174.3(19) . . . . ?
C00K C02F C013 S3 -161.6(14) . . . . ?
C00K C02F C013 C00S 0.0 . . . . ?
C00K C29 N68 C5 -157(2) . . . . ?
C02F C00K C29 O52 -180(3) . . . . ?
C02F C00K C29 N68 -8(3) . . . . ?
C013 C00S C00X S4 160.2(15) . . . . ?
C013 C00S C00X C01L 0.0 . . . . ?
C00V C0CA C026 S2 178.7(12) . . . . ?
C00V C0CA C026 C33 0.0 . . . . ?
C0CA C00V C01K C53 0.0 . . . . ?
C0CA C00V C3GA O00F -1(4) . . . . ?
C0CA C00V C3GA N4DA 178.0(11) . . . . ?
C0CA C026 C33 C53 0.0 . . . . ?
C026 C33 C53 S1 178.9(10) . . . . ?
C026 C33 C53 C01K 0.0 . . . . ?
C33 C53 C01K C00V 0.0 . . . . ?
C01K C00V C0CA C026 0.0 . . . . ?
C01K C00V C3GA O00F -179(3) . . . . ?
C01K C00V C3GA N4DA -1(2) . . . . ?
C01I C028 C87 O5GA -115(3) . . . . ?
C01I C028 C87 O79 71(4) . . . . ?
O1 C01U N72 C35 -40(3) . . . . ?
N01P C028 C87 O5GA -3(3) . . . . ?
N01P C028 C87 O79 -177(3) . . . . ?
C01U C02E C024 C01E -159.4(15) . . . . ?
C01U N72 C35 C10 -39(3) . . . . ?
C01U N72 C35 C0AA 167.8(19) . . . . ?
S7 S6 C176 C7GA -45.4(8) . . . . ?
S7 S6 C176 C272 134.6(7) . . . . ?
S7 C52 C15 C7AA -178.2(12) . . . . ?
C028 C01I C2FA C0DA 113(3) . . . . ?
C028 N01P C5KA O00E 15(5) . . . . ?
C028 N01P C5KA C26 -174(2) . . . . ?
C02P C58 C00R C18 0.0 . . . . ?
C02P C58 C00R S15 -169.8(19) . . . . ?
C58 C02P C6FA C7DA 0.0 . . . . ?
C58 C02P S16 S16 -48.0(18) . . . 4_556 ?
C58 C00R C18 C7DA 0.0 . . . . ?
C58 C00R S15 S14 -170.2(12) . . . . ?
C00R C18 C7DA C6FA 0.0 . . . . ?
C00R C18 C7DA C1AA -178(2) . . . . ?
C18 C00R S15 S14 19.3(12) . . . . ?
C18 C7DA C6FA C02P 0.0 . . . . ?
C6FA C02P C58 C00R 0.0 . . . . ?
C6FA C02P S16 S16 132.3(11) . . . 4_556 ?
C176 C7GA C23 C3IA 0.0 . . . . ?
C176 C7GA C23 C30 -175.4(19) . . . . ?
C7GA C176 C272 C106 0.0 . . . . ?
C7GA C23 C3IA C106 0.0 . . . . ?
C23 C3IA C106 S5 179.9(10) . . . . ?
C23 C3IA C106 C272 0.0 . . . . ?
C3IA C106 C272 C176 0.0 . . . . ?
C272 C176 C7GA C23 0.0 . . . . ?
C29 C00K C02F C013 -177.7(18) . . . . ?
C27 C19 C26 C7JA 0.0 . . . . ?
C27 C19 C26 C5KA 177.5(18) . . . . ?
C19 C27 C0FA C2EA 0.0 . . . . ?
C19 C26 C7JA C2EA 0.0 . . . . ?
C19 C26 C5KA O00E -156.3(16) . . . . ?
C19 C26 C5KA N01P 31(3) . . . . ?
C26 C7JA C2EA C0FA 0.0 . . . . ?
C26 C7JA C2EA S12 -179.7(14) . . . . ?
C7JA C26 C5KA O00E 21(3) . . . . ?
C7JA C26 C5KA N01P -152.0(17) . . . . ?
C7JA C2EA C0FA C27 0.0 . . . . ?
C0FA C27 C19 C26 0.0 . . . . ?
S13 C2AA C6AA C6IA 179.0(8) . . . . ?
O52 C29 N68 C5 17(4) . . . . ?
C0EA C01T C52 S7 178.3(11) . . . . ?
C0EA C01T C52 C15 0.0 . . . . ?
C01T C0EA C25 C7AA 0.0 . . . . ?
C01T C52 C15 C7AA 0.0 . . . . ?
C52 C15 C7AA C25 0.0 . . . . ?
C52 C15 C7AA C61 180.0(15) . . . . ?
C15 C7AA C25 C0EA 0.0 . . . . ?
C25 C0EA C01T C52 0.0 . . . . ?
N4DA C3AA C4AA O2AA 6(3) . . . . ?
N4DA C3AA C4AA O9 -172.2(16) . . . . ?
C2FA C01I C028 N01P 77(4) . . . . ?
C2FA C01I C028 C87 -154(3) . . . . ?
C2FA C0DA C5AA N6GA 170(4) . . . . ?
C6HA C2AA C6AA C6IA 0.0 . . . . ?
C6HA C016 S14 S15 22.1(15) . . . . ?
C2AA C6HA C016 C01D 0.0 . . . . ?
C2AA C6HA C016 S14 179.2(16) . . . . ?
C2AA C6AA C6IA C01D 0.0 . . . . ?
C2AA C6AA C6IA C80 -172.4(17) . . . . ?
C6AA C6IA C01D C016 0.0 . . . . ?
C6AA C6IA C80 N64 -36(2) . . . . ?
C6AA C6IA C80 O37 176(2) . . . . ?
C6IA C01D C016 C6HA 0.0 . . . . ?
C6IA C01D C016 S14 -179.2(14) . . . . ?
C01D C6IA C80 N64 152.0(15) . . . . ?
C01D C6IA C80 O37 4(4) . . . . ?
C01D C016 S14 S15 -158.7(10) . . . . ?
C016 C6HA C2AA S13 -178.8(10) . . . . ?
C016 C6HA C2AA C6AA 0.0 . . . . ?
C3GA C00V C0CA C026 -178.7(16) . . . . ?
C3GA C00V C01K C53 178.7(17) . . . . ?
C3GA N4DA C3AA C4 -140.1(16) . . . . ?
C3GA N4DA C3AA C4AA 110.4(17) . . . . ?
S12 C2EA C0FA C27 179.8(11) . . . . ?
S12 S13 C2AA C6HA 5.3(12) . . . . ?
S12 S13 C2AA C6AA -173.6(9) . . . . ?
N72 C35 C10 C22 -91(3) . . . . ?
N72 C35 C0AA O3 -10(2) . . . . ?
N72 C35 C0AA O1AA 178(2) . . . . ?
C5AA C0DA C2FA C01I 119(3) . . . . ?
C5KA N01P C028 C01I -140(2) . . . . ?
C5KA N01P C028 C87 97(3) . . . . ?
C5KA C26 C7JA C2EA -177.4(19) . . . . ?
C3AA C4 C76 C40 94.1(19) . . . . ?
C3AA N4DA C3GA O00F 1(3) . . . . ?
C3AA N4DA C3GA C00V -178.4(15) . . . . ?
N68 C5 C24 O34 34(4) . . . . ?
N68 C5 C24 O59 -141(3) . . . . ?
N68 C5 C36 C54 56(3) . . . . ?
S15 C00R C18 C7DA 171.4(16) . . . . ?
S16 C02P C58 C00R -179.7(17) . . . . ?
S16 C02P C6FA C7DA 179.7(15) . . . . ?
C24 C5 N68 C29 75(3) . . . . ?
C24 C5 C36 C54 -142(3) . . . . ?
C57 N64 C80 C6IA -144.7(18) . . . . ?
C57 N64 C80 O37 7(3) . . . . ?
C57 C100 C63 C81 -174(2) . . . . ?
N64 C57 C34 O49 -121(2) . . . . ?
N64 C57 C34 O4AA 61(3) . . . . ?
N64 C57 C100 C63 -77(3) . . . . ?
C36 C5 N68 C29 -121(2) . . . . ?
C36 C5 C24 O34 -128(3) . . . . ?
C36 C5 C24 O59 57(3) . . . . ?
C35 C10 C22 C7 -148(2) . . . . ?
C80 C6IA C01D C016 172.3(17) . . . . ?
C76 C4 C3AA N4DA 115.9(15) . . . . ?
C76 C4 C3AA C4AA -138.7(16) . . . . ?
C76 C40 C68 N61 -139(2) . . . . ?
C10 C35 C0AA O3 -150(3) . . . . ?
C10 C35 C0AA O1AA 38(3) . . . . ?
C0AA C35 C10 C22 48(4) . . . . ?
C22 C7 C13 N9AA 119(3) . . . . ?
C13 C7 C22 C10 -43(3) . . . . ?
C34 C57 N64 C80 -85(3) . . . . ?
C34 C57 C100 C63 113(2) . . . . ?
C100 C57 N64 C80 105(2) . . . . ?
C100 C57 C34 O49 49(2) . . . . ?
C100 C57 C34 O4AA -129(2) . . . . ?
C100 C63 C81 C32 -179(2) . . . . ?
C63 C81 C32 N70 11(4) . . . . ?
C30 C23 C3IA C106 175(2) . . . . ?
C1AA C7DA C6FA C02P 178(2) . . . . ?
C61 C7AA C25 C0EA -180.0(15) . . . . ?

_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 -0.379 -0.321 -0.461 17957.5 2460.8 ?


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