####################################################################### 
# 
# 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-Asn-Lys-15mer
_audit_block_doi                 10.5517/ccdc.csd.cc2d4zm5
_database_code_depnum_ccdc_archive 'CCDC 2209327'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.4c09114 2024
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-23
_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            (X-Asn-Lys)15
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C247.5 H308.5 N57.5 O72.5 S30, 0.5(O4 P), 2(O), C6 H14 O2'
_chemical_formula_sum            'C253.50 H322.50 N57.50 O78.50 P0.50 S30'
_chemical_formula_weight         6408.46
_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 0.0060 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 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1700 0.1870 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   27.567(1)
_cell_length_b                   28.289(5)
_cell_length_c                   31.738(8)
_cell_angle_alpha                72.6800(10)
_cell_angle_beta                 76.315(2)
_cell_angle_gamma                79.988(8)
_cell_volume                     22814(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      0.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.078: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             6723
_exptl_crystal_size_max          0.300
_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  0.1195
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            138168
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        22.310
_diffrn_reflns_theta_max         22.310
_diffrn_reflns_theta_min         0.940
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Dectris Pilatus3X2M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.87312
_diffrn_source                   'ID23-2, ESRF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22546
_reflns_number_total             28531
_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       'autoPROC (Vonrhein et al., 2011)'
_computing_data_collection       MxCUBE
_computing_data_reduction        'autoPROC (Vonrhein et al., 2011)'
_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         1.398
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3074
_refine_ls_number_reflns         28531
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1462
_refine_ls_restrained_S_all      1.922
_refine_ls_shift/su_max          0.005
_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          0.4031
_refine_ls_wR_factor_ref         0.4263
_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 C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C09X-N07G
 1.47 with sigma of 0.02
 C0BD-C0AW
 1.54 with sigma of 0.02
 C21-C29
 2.5 with sigma of 0.02
 C07D-C1BA
 2.5 with sigma of 0.02
 N34-C39 = N86-C09I
 1.47 with sigma of 0.02
 O08V-C09I
 1.21 with sigma of 0.02
 O08V-N86
 2.24 with sigma of 0.02
 C084-C0A1
 2.57 with sigma of 0.02
 C08O-C0AB
 2.51 with sigma of 0.02
 C0AB-N08M
 2.51 with sigma of 0.02
 N095-C09F
 1.47 with sigma of 0.02
 C080-C09H
 2.57 with sigma of 0.02
 O09U-C64
 1.21 with sigma of 0.02
 O31-O90
 2.11 with sigma of 0.02
 O8AA-C66
 1.21 with sigma of 0.02
 N0AL-O8AA
 2.24 with sigma of 0.02
 C0AD-C0AT
 2.57 with sigma of 0.02
 C15-C08P
 1.54 with sigma of 0.02
 O014-C02Z
 1.21 with sigma of 0.02
 C86-N104
 2.5 with sigma of 0.02
 C1BA-C07D
 2.51 with sigma of 0.02
 C06S-C06N
 1.54 with sigma of 0.02
 N09R-C0A2 = N04T-C2
 1.47 with sigma of 0.02
 N063-C085 = N02Q-C044
 1.47 with sigma of 0.02
 O05B-C8
 1.21 with sigma of 0.02
 C05A-C09N
 2.57 with sigma of 0.02
 C09N-C39
 2.51 with sigma of 0.02
 C64-C0AV
 1.54 with sigma of 0.02
 N104-C118
 1.48 with sigma of 0.02
 C0AP-C28
 2.51 with sigma of 0.02
 C091-C21
 2.57 with sigma of 0.02
 N04W-C056 = N04W-C091
 1.47 with sigma of 0.02
 C091-C072
 1.54 with sigma of 0.02
 C0B6-O31
 2.4 with sigma of 0.02
 C0B6-O90
 2.4 with sigma of 0.02
 C70-C0B6
 1.54 with sigma of 0.02
 C0A5-C09S = C2-C07P
 1.54 with sigma of 0.02
 O06A-C0A5
 1.21 with sigma of 0.02
 C118-N104
 1.54 with sigma of 0.02
 O06O-C07E
 1.21 with sigma of 0.02
 N06D-C07E
 1.47 with sigma of 0.02
 C0AW-C0AD = C0AJ-C0AD = C0AT-C0AJ = C7-C0AT
 1.54 with sigma of 0.02
 C1AA-C09D = C09D-C098 = C09W-C098 = C09W-C09K = C09X-C09K
 1.54 with sigma of 0.02
 O01C-C03Z
 1.21 with sigma of 0.02
 C0B6-C76
 2.57 with sigma of 0.02
 C57-C76 = C26-C0AU = C76-C57
 2.5 with sigma of 0.02
 C0B6-C0AU = C76-C0AU = C76-C26 = C57-C26 = C70-C0B6
 1.54 with sigma of 0.02
 O043-C07Q
 1.21 with sigma of 0.02
 C08C-C07Q
 1.54 with sigma of 0.02
 C66-C0AA
 1.54 with sigma of 0.02
 C9AA-C096
 1.54 with sigma of 0.02
 C0A1-C0A3
 2.51 with sigma of 0.02
 C08O-C084 = C0A1-C08O = C0AB-C0A1 = C0AB-C0A3
 1.54 with sigma of 0.02
 N08M-C0A3
 1.47 with sigma of 0.02
 O022-C078
 1.45 with sigma of 0.02
 N3BA-C2BA
 1.47 with sigma of 0.02
 C19-C09H
 2.51 with sigma of 0.02
 N0AA-C19 = N30-C19
 1.47 with sigma of 0.02
 O01S-C03P
 1.21 with sigma of 0.02
 C06B-C04S = C05L-C04S = C04O-C02Z = C06M-C056
 1.54 with sigma of 0.02
 C2-C07P = C09S-C08C
 1.54 with sigma of 0.02
 C05Q-C059
 1.52 with sigma of 0.02
 C05P-C05C
 1.54 with sigma of 0.02
 O026-C05P
 1.21 with sigma of 0.02
 N0AK-C64
 1.47 with sigma of 0.02
 N0AK-O09U
 2.24 with sigma of 0.02
 O21-N4
 2.2 with sigma of 0.02
 O04D-O073 = O03G-O02T = O120-O24
 2.2 with sigma of 0.02
 N4-O21
 2.24 with sigma of 0.02
 C0A5-C09S
 1.54 with sigma of 0.02
 N04Z-C08P
 1.47 with sigma of 0.02
 O23-C2BA
 1.21 with sigma of 0.02
 N3BA-O23
 2.24 with sigma of 0.02
 C0CA-C07Z
 1.52 with sigma of 0.02
 C10-C087
 1.52 with sigma of 0.02
 C08L-C10 = C08N-C10
 2.5 with sigma of 0.02
 C3-C24
 1.54 with sigma of 0.02
 N4-C3
 1.47 with sigma of 0.02
 O21-C3
 1.21 with sigma of 0.02
 C2BA-C0AM = C24-C0AM = C3-C24
 1.54 with sigma of 0.02
 C0AM-C3
 2.5 with sigma of 0.02
 C04R-C04G = C04Q-C04G = C04Q-C03L
 1.54 with sigma of 0.02
 C28-N2
 2.5 with sigma of 0.02
 N2-C29
 1.47 with sigma of 0.02
 N08J-C07Q
 1.47 with sigma of 0.02
 N50-C57
 1.48 with sigma of 0.02
 C26-N50
 2.5 with sigma of 0.02
 N0B2-O06A
 2.24 with sigma of 0.02
 N0B2-C0A5
 1.47 with sigma of 0.02
 C08Y-C2AA
 2.5 with sigma of 0.02
 C08Y-C080 = C09H-C08Y = C2AA-C09H = C2AA-C19
 1.54 with sigma of 0.02
 C0AE-C0A8
 1.54 with sigma of 0.02
 C08S-C08P = C08S-C08Q = C08W-C08Q = C0A2-C08W
 1.54 with sigma of 0.02
 C25-C118
 2.5 with sigma of 0.02
 C6AA-C5AA = C6AA-C4 = C4-C25 = C86-C25 = C86-C118
 1.54 with sigma of 0.02
 C082-C09Y
 2.51 with sigma of 0.02
 N09O-C0A9
 1.48 with sigma of 0.02
 C08X-C0A9
 2.51 with sigma of 0.02
 C8-C06L
 1.54 with sigma of 0.02
 C37-C1CA
 2.5 with sigma of 0.02
 C37-N2AA
 1.47 with sigma of 0.02
 N3AA-C37 = N0AL-C66 = N07F-C0BA
 1.47 with sigma of 0.02
 C0BH-N3AA
 2.5 with sigma of 0.02
 C37-C0BH
 1.54 with sigma of 0.02
 N063-C085 = N063-C09V = N04Z-C05L
 1.47 with sigma of 0.02
 C0AA-C09V
 1.54 with sigma of 0.02
 C09V-C099
 1.54 with sigma of 0.02
 C20-C080
 1.54 with sigma of 0.02
 C3AA-C09I
 1.54 with sigma of 0.02
 C8AA-C0AQ
 1.54 with sigma of 0.02
 N09B-C8AA
 1.47 with sigma of 0.02
 N081-C0AM
 1.47 with sigma of 0.02
 C9AA-C09C \\sim C09E-C09C \\sim C09M-C09E \\sim C7AA-C09M
 with sigma of 0.02
 C09C-C09M \\sim C09E-C7AA
 with sigma of 0.02
 C09F-C08F \\sim C08F-C089 \\sim C089-C083 \\sim C083-C05Y
 with sigma of 0.02
 C07D-C05A \\sim C09N-C07D \\sim C1BA-C09N \\sim C39-C1BA
 with sigma of 0.02
 C0AP-C091 \\sim C21-C0AP \\sim C28-C21 \\sim C29-C28
 with sigma of 0.02
 C07W-C06V \\sim C08B-C07W \\sim C0A8-C08B
 with sigma of 0.02
 C08X-C082 \\sim C09Y-C08X \\sim C0A9-C09Y \\sim C082-C06X
 with sigma of 0.02
 C07R-C06L \\sim C1CA-C07R \\sim C1CA-C0BH
 with sigma of 0.02
 C0AA-C09V \\sim C66-C0AA \\sim C09V-C099
 with sigma of 0.02
3. Restrained planarity
 O08G, O09P, C08P, C15
 with sigma of 0.1
 O90, C0B6, C70, O31
 with sigma of 0.1
 O08V, N86, C3AA, C09I
 with sigma of 0.1
 C24, C3, N4, O21
 with sigma of 0.1
 C0AM, N3BA, C2BA, O23
 with sigma of 0.1
4. Rigid bond restraints
 C02O, C03I, C03J, C030, C02K, C02J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02K, C02J, C02O, C03I, C03J, C030
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03K, C04P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03D, C044
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C06L, C07R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N18 \\sim C7AA \\sim C09C \\sim C09E \\sim C09M: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O06J \\sim O07T \\sim C9AA \\sim C096: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O076 \\sim O092 \\sim C20: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N07G \\sim C09D \\sim C09K \\sim C09W \\sim C09X \\sim C098: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C08L \\sim C087 \\sim C08N \\sim C08K \\sim C07N \\sim C070: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N1AA \\sim C0A8 \\sim C0AE \\sim C06V \\sim C07W \\sim C08B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O03F \\sim O05B \\sim C06L \\sim C8: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C080) = Uanis(C20)
Uanis(O3AA) = Uanis(O08A) = Uanis(O08E) = Uanis(O088)
Uanis(N01I) = Uanis(N3AA) = Uanis(N2AA)
Uanis(N04H) = Uanis(N0AA) = Uanis(N30)
Uanis(O043) = Uanis(O90) = Uanis(O31)
Uanis(C09C) = Uanis(C09E) = Uanis(C09M) = Uanis(C7AA)
Uanis(N062) = Uanis(N18)
Uanis(C046) = Uanis(C03H)
Uanis(N04T) = Uanis(N08M)
Uanis(C07D) = Uanis(C09N) = Uanis(C1BA) = Uanis(C39)
Uanis(N02M) = Uanis(N34)
Uanis(C10) = Uanis(C0AQ) = Uanis(C0AV) = Uanis(O0AF) = Uanis(C64)
Uanis(C3AA) = Uanis(C09I)
Uanis(O01G) = Uanis(O08G) = Uanis(O09P)
Uanis(N03M) = Uanis(N86)
Uanis(O07L) = Uanis(O120) = Uanis(O24)
Uanis(C08P) = Uanis(C15)
Uanis(C06M) = Uanis(C056) = Uanis(C072) = Uanis(C091) = Uanis(C0AP) =
Uanis(C21) = Uanis(C28) = Uanis(C29)
Uanis(C2) = Uanis(C059)
Uanis(C0AW) = Uanis(C0BD)
Uanis(C04K) = Uanis(C08C) = Uanis(C07Q)
Uanis(O01U) = Uanis(O08V)
Uanis(C061) = Uanis(C065)
Uanis(C09D) = Uanis(C1AA)
Uanis(N1) = Uanis(N104)
Uanis(C0AD) = Uanis(C0AJ) = Uanis(C0AT)
Uanis(C06Q) = Uanis(C07E)
Uanis(C07Q) = Uanis(C0B6) = Uanis(C70) = Uanis(C0AU) = Uanis(C76) = Uanis(C26)
= Uanis(C57)
Uanis(C03C) = Uanis(C1)
Uanis(C035) = Uanis(C02N)
Uanis(C054) = Uanis(C02Z)
Uanis(N041) = Uanis(N0A7)
Uanis(C03N) = Uanis(C02V)
Uanis(C04S) = Uanis(C05L) = Uanis(C06B)
Uanis(C08C) = Uanis(C0A5)
Uanis(C0CA) = Uanis(C0AM) = Uanis(C2BA) = Uanis(C24) = Uanis(C3)
Uanis(C04G) = Uanis(C03L) = Uanis(C04Q)
Uanis(O01W) = Uanis(O21) = Uanis(O23)
Uanis(C0AD) = Uanis(C0AW) = Uanis(C0BD)
Uanis(N0AK) = Uanis(N09B)
Uanis(N0B2) = Uanis(N0AK)
Uanis(N048) = Uanis(N0B2)
Uanis(N048) = Uanis(N08J) = Uanis(N50)
Uanis(C09H) = Uanis(C2AA) = Uanis(C19)
Uanis(C07W) = Uanis(C06V)
Uanis(C05C) = Uanis(C05P) = Uanis(C5AA) = Uanis(C6AA) = Uanis(C4) = Uanis(C25)
= Uanis(C86) = Uanis(C118) = Uanis(C06S) = Uanis(C06N)
Uanis(C08X) = Uanis(C0A9)
Uanis(C07R) = Uanis(C37)
Uanis(N01Y) = Uanis(N05F)
Uanis(C09V) = Uanis(C0AA) = Uanis(C66) = Uanis(C099)
Uanis(C4AA) = Uanis(C04M) = Uanis(C05X) = Uanis(C03P) = Uanis(C03E)
Uanis(N02M) = Uanis(N01N)
Uanis(N023) = Uanis(N2)
Uanis(N081) = Uanis(N3BA) = Uanis(N4)
6. Others
 Fixed Sof: O8AA(0.5) N0AA(0.5) H0AF(0.5) H0AG(0.5) H0AH(0.5) N0AL(0.5)
 H0AK(0.5) H0AL(0.5) N34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C09N(0.5) H09X(0.5)
 H09Y(0.5) H19A(0.5) H19B(0.5) H19C(0.25) H19D(0.25) P00V(0.5) O3AA(0.5)
 O08A(0.5) O08E(0.5) O088(0.5) N2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1BA(0.5)
 H1BB(0.5) H1BC(0.5) N30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) N3AA(0.5) H3AD(0.5) H3AE(0.5) H3AF(0.5) H37C(0.5) H37D(0.5)
 H37A(0.5) H37B(0.5) N2AA(0.5) H2AD(0.5) H2AE(0.5) H2AF(0.5)
7.a Ternary CH refined with riding coordinates:
 C0AM(H3AA), C0AW(H8AA), C0B6(H0B6), C03K(H03K), C03X(H03X), C04G(H04G),
 C04M(H04M), C04S(H04S), C05A(H05G), C05C(H05H), C05K(H05K), C05Y(H05Y),
 C06L(H06L), C06M(H06M), C06V(H06V), C06X(H06X), C07P(H07P), C08C(H08G),
 C08P(H08P), C9AA(H9AA), C09D(H09M), C09V(H09), C054(H054), C061(H061),
 C080(H080), C084(H084), C091(H091), C078(H078), C6AA(H6AB)
7.b Secondary CH2 refined with riding coordinates:
 C0A1(H0AM,H0AN), C0A2(H0AO,H0AP), C0A3(H0AQ,H0AR), C0A8(H0AS,H0AT), C0A9(H0AU,
 H0AV), C0AA(H0AW,H0AX), C0AB(H0AY,H), C0AD(H0AZ,HA), C0AE(H0A,HB), C0AJ(H2AA,
 HC), C0AP(H4AA,HD), C0AT(H5AA,HE), C0AU(H6AA,HF), C0AV(H7AA,HG), C0BH(H0BC,
 H0BD), C1CA(H1CA,H1CB), C2AA(H2AB,H2AC), C3AA(H3AB,H3AC), C04O(H04D,H04E),
 C04Q(H04F,H04I), C05W(H05J,H05L), C05X(H05M,H05N), C06B(H06E,H06F), C06Q(H06I,
 H06J), C06S(H06K,H06N), C06Z(H06O,H06Q), C7(H7A,H7B), C7AA(H7AB,H7AC),
 C07D(H07G,H07J), C07R(H07K,H07L), C07W(H07M,H07N), C08B(H08E,H08F), C08F(H08H,
 H08I), C08O(H08K,H08M), C08Q(H08O,H08Q), C08S(H08R,H08S), C08W(H08U,H08V),
 C08X(H08W,H08X), C08Y(H08Y,HH), C09C(H09K,H09L), C09E(H09N,H09O), C09F(H09P,
 H09Q), C09H(H09R,H09S), C09K(H09T,H09U), C09M(H09V,H09W), C09N(H09X,H09Y),
 C09S(H09Z,HI), C09W(H1BA,HJ), C09X(H2BA,HK), C09Y(H3BA,HL), C19(H19A,H19B),
 C19(H19C,H19D), C21(H21A,H21B), C033(H03A,H03C), C046(H04K,H04L), C76(H76A,
 H76B), C082(H08Z,HM), C083(H08,HN), C86(H86C,H86D), C089(H4BA,HO), C098(H5BA,
 HP), C06R(H06S,H06U), C29(H29A,H29B), C28(H28A,H28B), C25(H25A,H25B),
 C1BA(H1BB,H1BC), C39(H39A,H39B), C37(H37C,H37D), C37(H37A,H37B), C26(H26A,
 H26B), C57(H57A,H57B), C118(H11A,H11B), C4(H4A,H4B), C24(H24A,H24B)
7.c Aromatic/amide H refined with riding coordinates:
 N01H(H01H), N01I(H01I), N01J(H01J), N01N(H01N), N01O(H01O), N01R(H01R),
 N01Y(H01Y), N01Z(H01Z), N02E(H02E), N02M(H02M), N02Q(H02Q), N03M(H03M),
 N04H(H04H), N04T(H04T), N04W(H04W), N04Y(H04Y), N04Z(H04Z), N08D(H08D),
 N08J(H08J), N09B(H09B), N021(H021), N023(H023), N025(H025), N041(H041),
 N048(H048), N062(H062), N063(H063), N081(H081), C02B(H02F), C032(H032),
 C036(H036), C02O(H02O), C03J(H03J), C02K(H02K), C02R(H02R), C03T(H03T),
 C03B(H03B), C02X(H02X), C02N(H02N), C035(H035), C03N(H03N), C04B(H04C),
 C037(H037), C05E(H05I), C04N(H04N), C02S(H02S), C06E(H06G), C07I(H07I),
 C06P(H06P), C06H(H06H), C075(H075), C08T(H08T), C06W(H06W), C06T(H06T),
 C05O(H05O), C07A(H07F), C07H(H07H), C06K(H06R), C08L(H08L), C08N(H08N),
 C07N(H07O), C04J(H04J), C04V(H04V), C049(H049), C047(H047), C03V(H03V),
 C038(H038), C050(H050), C05S(H05S), C05T(H05T), C068(H068), C04X(H04X),
 C052(H052), N1(H1)
7.d Fitted hexagon refined as free rotating group:
 C02B(C02D,C032,C03D,C036,C029), C02O(C03I,C03J,C030,C02K,C02J), C02R(C03A,
 C03T,C031,C03B,C028), C02X(C034,C02N,C03U,C035,C02L), C03N(C06F,C04B,C02V,C037,
 C02I), C05E(C05G,C04N,C02W,C02S,C03Q), C06E(C07B,C07I,C07U,C06P,C06C),
 C06H(C074,C075,C07Z,C08T,C071), C06W(C07V,C06T,C03Y,C05O,C060), C07A(C077,C07H,
 C05Q,C06K,C06G), C08L(C087,C08N,C08K,C07N,C070), C039(C04J,C042,C04V,C040,
 C049), C047(C04L,C03V,C03C,C038,C03R), C050(C05V,C05S,C03S,C05T,C04E),
 C068(C05D,C04X,C051,C052,C04A)
7.e Tetrahedral OH refined with riding coordinates:
 O01D(H01D), O022(H022)
7.f X=CH2 refined with riding coordinates:
 N02G(H02A,H02B), N045(H04A,H04B), N0A7(H0AD,H0AE), N0AK(H0AI,H0AJ), N0AL(H0AK,
 H0AL), N0B2(H0BA,H0BB), N02A(H02C,H02D), N05F(H05A,H05B), N05N(H05C,H05D),
 N06D(H06A,H06B), N06U(H06C,H06D), N07F(H07A,H07B), N058(H05E,H05F), N86(H86A,
 H86B), N4(H4C,H4D)
7.g Idealised Me refined as rotating group:
 N0A4(H0AA,H0AB,H0AC), N0AA(H0AF,H0AG,H0AH), N1AA(H1AA,H1AB,H1AC), N07G(H07C,
 H07D,H07E), N08M(H08A,H08B,H08C), N09O(H09A,H09C,H09D), N09R(H09E,H09F,H09G),
 N18(H18A,H18B,H18C), N34(H34A,H34B,H34C), N095(H09H,H09I,H09J), C07C(H07Q,H07R,
 H07S), C07Y(H07T,H07U,H07V), C09L(H6BA,HQ,HR), N2(H2A,H2B,H2C), N30(H30A,H30B,
 H30C), N3AA(H3AD,H3AE,H3AF), N104(H10A,H10B,H10C), N50(H50A,H50B,H50C),
 N2AA(H2AD,H2AE,H2AF)
;
_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
S1A S 0.51114(12) 0.48830(11) 0.34550(10) 0.0623(9) Uani 1 1 d . . . . .
S2A S 0.57049(12) 0.50450(11) 0.36484(11) 0.0631(9) Uani 1 1 d . . . . .
S3A S 0.45308(12) 0.67699(12) 0.38242(11) 0.0657(10) Uani 1 1 d . . . . .
S4A S 0.45306(12) 0.75137(11) 0.35041(11) 0.0675(10) Uani 1 1 d . . . . .
S5A S 0.56021(13) 0.75317(12) 0.47872(12) 0.0715(10) Uani 1 1 d . . . . .
S6A S 0.61599(13) 0.71176(11) 0.44477(13) 0.0738(10) Uani 1 1 d . . . . .
S7A S 0.47336(12) 0.57597(11) 0.51348(11) 0.0643(9) Uani 1 1 d . . . . .
S8A S 0.45010(12) 0.61599(11) 0.55997(11) 0.0632(9) Uani 1 1 d . . . . .
S9A S 0.32867(13) 0.72649(12) 0.44404(12) 0.0699(10) Uani 1 1 d . . . . .
S10A S 0.31649(13) 0.79889(12) 0.40633(11) 0.0696(10) Uani 1 1 d . . . . .
S11A S 0.19048(14) 0.82680(13) 0.56514(12) 0.0781(11) Uani 1 1 d . . . . .
S12A S 0.25949(15) 0.81905(12) 0.58621(12) 0.0794(11) Uani 1 1 d . . . . .
S13A S 0.27125(13) 0.62930(12) 0.56350(11) 0.0708(10) Uani 1 1 d . . . . .
S14A S 0.19532(13) 0.64560(12) 0.56480(12) 0.0738(10) Uani 1 1 d . . . . .
S15A S 0.23981(15) 0.68915(13) 0.38084(13) 0.0857(11) Uani 1 1 d . . . . .
S16A S 0.23546(18) 0.75286(15) 0.32936(14) 0.1027(13) Uani 1 1 d . . . . .
S17A S 0.0438(2) 0.70154(19) 0.34412(17) 0.1257(17) Uani 1 1 d . . . . .
S18A S 0.0308(2) 0.71324(19) 0.40708(16) 0.1263(17) Uani 1 1 d . . . . .
S19A S 0.16908(15) 0.54340(14) 0.43112(13) 0.0882(12) Uani 1 1 d . . . . .
S20A S 0.14935(16) 0.54052(14) 0.37385(13) 0.0905(12) Uani 1 1 d . . . . .
S21A S 0.31015(14) 0.64486(14) 0.28004(12) 0.0815(11) Uani 1 1 d . . . . .
S22A S 0.32211(15) 0.70864(14) 0.22965(13) 0.0892(12) Uani 1 1 d . . . . .
S23A S 0.34169(16) 0.58342(16) 0.11678(13) 0.0964(13) Uani 1 1 d . . . . .
S24A S 0.26413(17) 0.58395(19) 0.13462(14) 0.1103(15) Uani 1 1 d . . . . .
S25A S 0.31656(15) 0.49224(14) 0.30046(13) 0.0850(11) Uani 1 1 d . . . . .
S26A S 0.38641(14) 0.47405(13) 0.26066(13) 0.0837(11) Uani 1 1 d . . . . .
S27A S 0.44354(14) 0.63816(14) 0.28131(11) 0.0791(11) Uani 1 1 d . . . . .
S28A S 0.46564(15) 0.70564(13) 0.24227(12) 0.0844(11) Uani 1 1 d . . . . .
S29A S 0.65267(15) 0.59770(14) 0.21131(14) 0.0930(12) Uani 1 1 d . . . . .
S30A S 0.61756(16) 0.56857(14) 0.17381(13) 0.0916(12) Uani 1 1 d . . . . .
O00W O 0.5074(3) 0.8948(3) 0.5118(3) 0.080(3) Uani 1 1 d . . . . .
O00X O 0.0904(3) 0.8220(4) 0.4313(4) 0.075(2) Uani 1 1 d . . . . .
O00Y O 0.3879(4) 0.8508(4) 0.5146(3) 0.074(3) Uani 1 1 d . . . . .
O00Z O 0.6364(3) 0.4882(4) 0.4352(3) 0.066(2) Uani 1 1 d . . . . .
O01A O 0.4806(4) 0.3902(4) 0.2385(4) 0.078(3) Uani 1 1 d . . . . .
O01B O 0.3974(3) 0.6245(4) 0.6637(3) 0.077(2) Uani 1 1 d . . . . .
O01C O 0.3580(4) 1.0336(4) 0.4569(3) 0.086(3) Uani 1 1 d D . . . .
O01F O 0.7299(4) 0.5468(4) 0.3147(3) 0.086(3) Uani 1 1 d . . . . .
O01G O 0.0688(6) 0.7433(6) 0.5999(6) 0.169(3) Uani 1 1 d . . . . .
O01K O 0.7524(3) 0.6239(4) 0.3833(3) 0.091(3) Uani 1 1 d . . . . .
O01L O 0.5288(4) 1.0394(4) 0.3843(4) 0.100(4) Uani 1 1 d . . . . .
O01M O 0.5145(4) 0.6331(4) 0.1085(3) 0.088(3) Uani 1 1 d . . . . .
O01P O 0.1655(4) 0.6980(4) 0.1848(4) 0.108(3) Uani 1 1 d . . . . .
O01Q O -0.0631(5) 0.9012(4) 0.4227(6) 0.121(4) Uani 1 1 d . . . . .
O01S O 0.0961(4) 1.0680(3) 0.4277(4) 0.102(3) Uani 1 1 d D . . . .
O01T O 0.0086(4) 0.9920(4) 0.3605(4) 0.111(3) Uani 1 1 d . . . . .
O01U O 0.0338(7) 0.5945(6) 0.2942(6) 0.173(5) Uani 1 1 d . . . . .
O01V O 0.4372(4) 0.4757(4) 0.1215(4) 0.108(3) Uani 1 1 d . . . . .
O01W O 0.4523(11) 0.6300(9) 0.0053(8) 0.255(6) Uani 1 1 d . . . . .
N02G N 0.5537(5) 0.9716(5) 0.4349(4) 0.098(4) Uani 1 1 d . . . . .
H02A H 0.584401 0.970038 0.418884 0.118 Uiso 1 1 calc R . . . .
H02B H 0.545868 0.949194 0.460717 0.118 Uiso 1 1 calc R . . . .
O02P O 0.3372(5) 0.9766(4) 0.5629(4) 0.114(3) Uani 1 1 d . . . . .
O02T O 0.8144(5) 0.6416(5) 0.4626(6) 0.135(4) Uani 1 1 d D . . . .
O03F O 0.5639(5) 0.7593(5) 0.6723(6) 0.147(5) Uani 1 1 d . U . . .
O03G O 0.8451(5) 0.6815(5) 0.3927(6) 0.128(5) Uani 1 1 d D . . . .
O04C O 0.5996(7) 0.8272(4) 0.2113(5) 0.140(6) Uani 1 1 d . . . . .
O04D O -0.1314(5) 0.7749(5) 0.5566(5) 0.132(4) Uani 1 1 d D . . . .
O04F O 0.7566(5) 0.6951(6) 0.2152(5) 0.130(4) Uani 1 1 d . . . . .
O04U O -0.0967(6) 0.5800(7) 0.3516(6) 0.163(7) Uani 1 1 d . . . . .
O05B O 0.6150(5) 0.7674(5) 0.6061(5) 0.131(4) Uani 1 1 d D U . . .
O05J O 0.6668(4) 0.4714(5) 0.0115(4) 0.122(4) Uani 1 1 d . . . . .
O05M O -0.0118(6) 0.5847(6) 0.6433(5) 0.162(6) Uani 1 1 d . . . . .
O05U O 0.8502(5) 0.4111(6) 0.3169(7) 0.162(5) Uani 1 1 d . . . . .
O06A O 0.0119(6) 0.7572(7) 0.2154(5) 0.205(9) Uani 1 1 d D . . . .
O06J O 0.7532(6) 0.8108(5) 0.3272(5) 0.146(5) Uani 1 1 d . U . . .
O06O O 0.6112(7) 0.3731(8) 0.0970(6) 0.185(7) Uani 1 1 d D . . . .
O06Y O 0.6924(6) 0.4375(6) 0.0782(5) 0.158(5) Uani 1 1 d . . . . .
O07L O 0.1809(12) 0.8411(9) 0.1767(7) 0.266(7) Uani 1 1 d . . . . .
O07M O -0.0744(6) 0.6219(9) 0.3925(7) 0.209(8) Uani 1 1 d . . . . .
O07O O 0.4422(8) 0.7794(6) 0.0749(5) 0.194(8) Uani 1 1 d . . . . .
O07T O 0.7128(6) 0.8695(7) 0.3567(6) 0.178(6) Uani 1 1 d . U . . .
O8AA O 0.8509(13) 0.7637(18) 0.1865(12) 0.29(3) Uani 0.5 1 d D . P A -1
O08G O 0.0503(7) 0.7453(6) 0.7182(6) 0.169(3) Uani 1 1 d . . . . .
O08V O 0.0413(6) 0.4343(6) 0.2330(5) 0.173(5) Uani 1 1 d D . . . .
O09G O 0.7102(9) 0.8876(6) 0.2420(6) 0.229(10) Uani 1 1 d . . . . .
O09P O 0.0921(6) 0.8105(6) 0.6731(6) 0.169(3) Uani 1 1 d . . . . .
O09U O 0.0641(8) 0.7766(8) 0.0979(6) 0.235(10) Uani 1 1 d D . . . .
O011 O 0.4928(4) 0.7252(4) 0.6205(4) 0.085(3) Uani 1 1 d . . . . .
O012 O 0.1658(3) 0.9367(3) 0.3651(4) 0.083(3) Uani 1 1 d . . . . .
O013 O 0.7638(3) 0.4584(3) 0.4816(3) 0.078(2) Uani 1 1 d . . . . .
O015 O 0.0981(4) 0.5809(4) 0.5882(3) 0.084(3) Uani 1 1 d . . . . .
O016 O 0.4161(4) 0.9287(3) 0.3789(4) 0.082(3) Uani 1 1 d . . . . .
O017 O 0.3779(4) 0.8071(4) 0.6522(3) 0.082(3) Uani 1 1 d . . . . .
O018 O 0.6410(3) 0.7211(4) 0.3184(3) 0.080(3) Uani 1 1 d . . . . .
O019 O -0.0121(4) 0.7410(4) 0.5309(4) 0.088(3) Uani 1 1 d . . . . .
O020 O 0.3945(4) 0.6477(5) 0.7828(3) 0.106(3) Uani 1 1 d . . . . .
O024 O 0.1286(4) 0.4679(5) 0.3135(5) 0.119(4) Uani 1 1 d . . . . .
O026 O 0.5739(4) 0.4921(5) 0.0903(4) 0.112(3) Uani 1 1 d D . . . .
O027 O -0.0762(5) 0.9260(5) 0.3506(5) 0.128(5) Uani 1 1 d . . . . .
O043 O 0.1021(10) 0.5960(10) 0.1672(8) 0.271(7) Uani 1 1 d D . . . .
N045 N 0.0406(6) 0.8724(5) 0.5915(5) 0.119(5) Uani 1 1 d . . . . .
H04A H 0.058888 0.892279 0.596104 0.143 Uiso 1 1 calc R . . . .
H04B H 0.028216 0.848012 0.614008 0.143 Uiso 1 1 calc R . . . .
O066 O 0.2577(6) 0.9688(6) 0.5759(4) 0.143(5) Uani 1 1 d . . . . .
O067 O 0.3909(8) 0.4444(5) 0.0613(5) 0.184(7) Uani 1 1 d . . . . .
O069 O 0.3200(6) 0.4879(6) 0.0699(5) 0.171(6) Uani 1 1 d . . . . .
O073 O -0.1303(5) 0.7027(6) 0.5420(5) 0.147(5) Uani 1 1 d D . . . .
O076 O 0.4064(10) 0.8336(7) 0.7361(7) 0.209(9) Uani 1 1 d . U . . .
O90 O 0.0173(7) 0.6010(10) 0.1140(7) 0.271(7) Uani 1 1 d D . . . .
O092 O 0.3260(8) 0.8312(7) 0.7560(7) 0.213(8) Uani 1 1 d . U . . .
O093 O 0.8612(8) 0.4398(7) 0.2447(7) 0.207(8) Uani 1 1 d . . . . .
O120 O 0.2469(11) 0.8283(8) 0.0485(6) 0.266(7) Uani 1 1 d D . . . .
N0A4 N 0.2491(9) 0.6233(8) -0.0261(7) 0.191(8) Uani 1 1 d . . . . .
H0AA H 0.270772 0.606579 -0.044643 0.229 Uiso 1 1 calc GR . . . .
H0AB H 0.231855 0.649844 -0.042836 0.229 Uiso 1 1 calc GR . . . .
H0AC H 0.227115 0.602613 -0.006411 0.229 Uiso 1 1 calc GR . . . .
N0A7 N 0.7923(6) 0.6174(6) 0.2171(6) 0.143(4) Uani 1 1 d . . . . .
H0AD H 0.787490 0.619021 0.190249 0.172 Uiso 1 1 calc R . . . .
H0AE H 0.807167 0.589976 0.232789 0.172 Uiso 1 1 calc R . . . .
N0AA N 0.2063(10) 1.0023(10) 0.7707(10) 0.138(5) Uani 0.5 1 d D . P B -1
H0AF H 0.206121 1.006465 0.741189 0.166 Uiso 0.5 1 calc GR . P B -1
H0AG H 0.184100 1.026084 0.780973 0.166 Uiso 0.5 1 calc GR . P B -1
H0AH H 0.197386 0.971592 0.787003 0.166 Uiso 0.5 1 calc GR . P B -1
N0AK N -0.0136(8) 0.8182(9) 0.1072(6) 0.212(4) Uani 1 1 d D . . . .
H0AI H -0.026695 0.795406 0.100983 0.255 Uiso 1 1 calc R . . . .
H0AJ H -0.032835 0.844384 0.113554 0.255 Uiso 1 1 calc R . . . .
N0AL N 0.7968(9) 0.7663(9) 0.2514(8) 0.122(10) Uani 0.5 1 d D . P A -1
H0AK H 0.820069 0.749573 0.266611 0.147 Uiso 0.5 1 calc R . P A -1
H0AL H 0.766869 0.775508 0.265707 0.147 Uiso 0.5 1 calc R . P A -1
N0B2 N -0.0496(8) 0.7042(8) 0.2500(7) 0.212(4) Uani 1 1 d D . . . .
H0BA H -0.065984 0.721720 0.268780 0.255 Uiso 1 1 calc R . . . .
H0BB H -0.060383 0.676538 0.250523 0.255 Uiso 1 1 calc R . . . .
N1AA N 0.7223(8) 0.8374(10) 0.5407(9) 0.222(11) Uani 1 1 d . U . . .
H1AA H 0.750952 0.850933 0.524510 0.266 Uiso 1 1 calc GR . . . .
H1AB H 0.717943 0.838300 0.569773 0.266 Uiso 1 1 calc GR . . . .
H1AC H 0.695612 0.855226 0.528759 0.266 Uiso 1 1 calc GR . . . .
N01H N 0.4485(4) 0.9290(4) 0.4369(4) 0.062(3) Uani 1 1 d . . . . .
H01H H 0.464477 0.911198 0.458396 0.075 Uiso 1 1 calc R . . . .
N01I N 0.5359(7) 0.6729(5) 0.6706(5) 0.115(4) Uani 1 1 d . . . . .
H01I H 0.533805 0.648813 0.695760 0.138 Uiso 1 1 calc R . . . .
N01J N 0.4337(4) 0.8071(3) 0.5675(4) 0.062(3) Uani 1 1 d . . . . .
H01J H 0.449778 0.778017 0.578959 0.074 Uiso 1 1 calc R . . . .
N01N N 0.1049(4) 0.9352(4) 0.4257(4) 0.088(2) Uani 1 1 d . . . . .
H01N H 0.093148 0.919893 0.453923 0.105 Uiso 1 1 calc R . . . .
N01O N 0.0674(4) 0.7994(3) 0.5047(5) 0.068(3) Uani 1 1 d . . . . .
H01O H 0.077921 0.786655 0.530291 0.082 Uiso 1 1 calc R . . . .
N01R N 0.6982(4) 0.5394(3) 0.4077(3) 0.061(3) Uani 1 1 d . . . . .
H01R H 0.707135 0.569214 0.402993 0.074 Uiso 1 1 calc R . . . .
N01Y N 0.4911(5) 0.5671(5) 0.1007(4) 0.100(3) Uani 1 1 d . . . . .
H01Y H 0.469771 0.544555 0.110178 0.120 Uiso 1 1 calc R . . . .
N01Z N 0.0569(4) 0.6579(5) 0.5764(4) 0.072(3) Uani 1 1 d . . . . .
H01Z H 0.047183 0.684686 0.556298 0.087 Uiso 1 1 calc R . . . .
N02A N 0.0842(4) 1.0080(4) 0.4926(4) 0.077(3) Uani 1 1 d . . . . .
H02C H 0.104453 1.018747 0.504510 0.093 Uiso 1 1 calc R . . . .
H02D H 0.068796 0.981575 0.507983 0.093 Uiso 1 1 calc R . . . .
N02E N -0.0546(5) 0.7995(5) 0.4846(5) 0.097(4) Uani 1 1 d . . . . .
H02E H -0.059229 0.830768 0.468947 0.116 Uiso 1 1 calc R . . . .
N02M N 0.0404(4) 0.9118(4) 0.3846(4) 0.088(2) Uani 1 1 d . . . . .
H02M H 0.061799 0.890861 0.399795 0.105 Uiso 1 1 calc R . . . .
N02Q N 0.6930(5) 0.6498(4) 0.3165(3) 0.082(3) Uani 1 1 d D . . . .
H02Q H 0.696437 0.618319 0.316420 0.099 Uiso 1 1 calc R . . . .
N03M N 0.0981(10) 0.5202(8) 0.2571(7) 0.185(6) Uani 1 1 d . . . . .
H03M H 0.106006 0.539788 0.229815 0.222 Uiso 1 1 calc R . . . .
N04H N 0.3889(7) 0.8863(5) 0.6439(5) 0.138(5) Uani 1 1 d . . . . .
H04H H 0.404528 0.912281 0.627399 0.166 Uiso 1 1 calc R . . . .
N04T N 0.0017(7) 0.5264(5) 0.3429(6) 0.143(4) Uani 1 1 d D . . . .
H04T H -0.002069 0.495139 0.346507 0.172 Uiso 1 1 calc R . . . .
N04W N 0.3998(6) 0.4065(6) 0.1490(4) 0.122(5) Uani 1 1 d D . . . .
H04W H 0.401572 0.374349 0.162524 0.147 Uiso 1 1 calc R . . . .
N04Y N 0.7597(6) 0.4646(5) 0.3299(4) 0.108(4) Uani 1 1 d . . . . .
H04Y H 0.759270 0.435911 0.350668 0.129 Uiso 1 1 calc R . . . .
N04Z N 0.0959(5) 0.6936(5) 0.6593(4) 0.105(4) Uani 1 1 d D . . . .
H04Z H 0.098299 0.663396 0.677538 0.126 Uiso 1 1 calc R . . . .
N05F N 0.4195(5) 0.5594(5) 0.0133(3) 0.100(3) Uani 1 1 d . . . . .
H05A H 0.389543 0.573303 0.008238 0.120 Uiso 1 1 calc R . . . .
H05B H 0.426656 0.526850 0.019188 0.120 Uiso 1 1 calc R . . . .
N05N N 0.5722(6) 0.8525(5) 0.5435(6) 0.126(5) Uani 1 1 d . . . . .
H05C H 0.593217 0.862596 0.517895 0.152 Uiso 1 1 calc R . . . .
H05D H 0.583566 0.833066 0.567249 0.152 Uiso 1 1 calc R . . . .
N06D N 0.5616(5) 0.3102(5) 0.1281(5) 0.114(5) Uani 1 1 d D . . . .
H06A H 0.587321 0.286971 0.131063 0.137 Uiso 1 1 calc R . . . .
H06B H 0.530782 0.301921 0.136915 0.137 Uiso 1 1 calc R . . . .
N06U N 0.3728(6) 0.7254(5) 0.7883(4) 0.120(5) Uani 1 1 d . . . . .
H06C H 0.349078 0.714478 0.811583 0.144 Uiso 1 1 calc R . . . .
H06D H 0.376754 0.757334 0.778995 0.144 Uiso 1 1 calc R . . . .
N07F N -0.0855(7) 0.6276(6) 0.6542(7) 0.162(7) Uani 1 1 d D . . . .
H07A H -0.099122 0.600562 0.657241 0.195 Uiso 1 1 calc R . . . .
H07B H -0.104686 0.655333 0.656539 0.195 Uiso 1 1 calc R . . . .
N07G N 0.6872(6) 0.3995(5) 0.1686(5) 0.124(5) Uani 1 1 d D U . . .
H07C H 0.675881 0.415396 0.142713 0.149 Uiso 1 1 calc GR . . . .
H07D H 0.664611 0.378932 0.187466 0.149 Uiso 1 1 calc GR . . . .
H07E H 0.717272 0.381279 0.162114 0.149 Uiso 1 1 calc GR . . . .
N08D N 0.1102(9) 0.8110(6) 0.1765(5) 0.196(11) Uani 1 1 d . . . . .
H08D H 0.089376 0.788361 0.190465 0.235 Uiso 1 1 calc R . . . .
N08J N 0.0826(10) 0.6676(9) 0.1114(7) 0.212(4) Uani 1 1 d D . . . .
H08J H 0.072605 0.699733 0.106199 0.255 Uiso 1 1 calc R . . . .
N08M N 0.0973(7) 0.3730(5) 0.5035(5) 0.143(4) Uani 1 1 d D . . . .
H08A H 0.121867 0.356088 0.487051 0.172 Uiso 1 1 calc GR . . . .
H08B H 0.068786 0.357621 0.511586 0.172 Uiso 1 1 calc GR . . . .
H08C H 0.107414 0.373461 0.528599 0.172 Uiso 1 1 calc GR . . . .
N09B N 0.1762(10) 0.7864(9) 0.1004(8) 0.212(4) Uani 1 1 d D . . . .
H09B H 0.179410 0.770277 0.128164 0.255 Uiso 1 1 calc R . . . .
N09O N -0.1468(9) 0.8465(8) 0.2941(7) 0.210(10) Uani 1 1 d D . . . .
H09A H -0.164078 0.874739 0.300695 0.252 Uiso 1 1 calc GR . . . .
H09C H -0.168074 0.822703 0.301648 0.252 Uiso 1 1 calc GR . . . .
H09D H -0.133475 0.853195 0.264140 0.252 Uiso 1 1 calc GR . . . .
N09R N 0.2383(7) 0.7763(10) 0.7684(8) 0.234(13) Uani 1 1 d D . . . .
H09E H 0.204738 0.783670 0.768921 0.281 Uiso 1 1 calc GR . . . .
H09F H 0.251870 0.804427 0.765621 0.281 Uiso 1 1 calc GR . . . .
H09G H 0.243503 0.753297 0.794363 0.281 Uiso 1 1 calc GR . . . .
O014 O 0.0465(3) 0.9108(3) 0.5185(3) 0.082(3) Uani 1 1 d D . . . .
N18 N 0.4727(9) 0.9630(7) 0.2781(7) 0.196(6) Uani 1 1 d . U . . .
H18A H 0.439782 0.958080 0.283944 0.235 Uiso 1 1 calc GR . . . .
H18B H 0.481323 0.981985 0.249304 0.235 Uiso 1 1 calc GR . . . .
H18C H 0.477745 0.978987 0.297471 0.235 Uiso 1 1 calc GR . . . .
N021 N 0.3537(5) 0.9499(4) 0.4836(4) 0.077(3) Uani 1 1 d . . . . .
H021 H 0.369804 0.920322 0.483086 0.092 Uiso 1 1 calc R . . . .
N023 N 0.5150(5) 0.4278(4) 0.1666(5) 0.090(3) Uani 1 1 d . . . . .
H023 H 0.534455 0.449874 0.147946 0.108 Uiso 1 1 calc R . . . .
N025 N 0.4014(4) 0.6998(4) 0.6712(4) 0.075(3) Uani 1 1 d . . . . .
H025 H 0.385757 0.729877 0.670067 0.090 Uiso 1 1 calc R . . . .
N34 N 0.1885(8) 0.9455(8) 0.2718(8) 0.088(2) Uani 0.5 1 d D . P . .
H34A H 0.195064 0.973301 0.248906 0.105 Uiso 0.5 1 calc GR . P . .
H34B H 0.217794 0.929406 0.280152 0.105 Uiso 0.5 1 calc GR . P . .
H34C H 0.167432 0.954249 0.295715 0.105 Uiso 0.5 1 calc GR . P . .
N041 N 0.7489(6) 0.7047(7) 0.3726(6) 0.143(4) Uani 1 1 d . . . . .
H041 H 0.744730 0.735172 0.355104 0.172 Uiso 1 1 calc R . . . .
N048 N 0.1008(11) 0.6596(9) 0.2224(8) 0.212(4) Uani 1 1 d . . . . .
H048 H 0.087243 0.640067 0.248241 0.255 Uiso 1 1 calc R . . . .
N058 N 0.7857(5) 0.5347(5) 0.4658(4) 0.105(4) Uani 1 1 d . . . . .
H05E H 0.779157 0.534367 0.494437 0.126 Uiso 1 1 calc R . . . .
H05F H 0.796645 0.561079 0.445063 0.126 Uiso 1 1 calc R . . . .
N062 N 0.6740(10) 0.8159(9) 0.2840(8) 0.196(6) Uani 1 1 d . . . . .
H062 H 0.665779 0.787502 0.283163 0.235 Uiso 1 1 calc R . . . .
N063 N 0.6765(8) 0.7813(5) 0.2134(4) 0.137(6) Uani 1 1 d D . . . .
H063 H 0.692430 0.750967 0.217892 0.164 Uiso 1 1 calc R . . . .
N081 N 0.4660(12) 0.7219(11) 0.0395(10) 0.286(10) Uani 1 1 d D . . . .
H081 H 0.461418 0.691575 0.040324 0.344 Uiso 1 1 calc R . . . .
N86 N 0.0503(8) 0.4949(6) 0.1693(6) 0.185(6) Uani 1 1 d D . . . .
H86A H 0.065665 0.473806 0.153556 0.222 Uiso 1 1 calc R . . . .
H86B H 0.045284 0.526846 0.155784 0.222 Uiso 1 1 calc R . . . .
N095 N 0.1915(7) 1.0910(7) 0.3749(6) 0.180(8) Uani 1 1 d D . . . .
H09H H 0.200592 1.101367 0.344352 0.217 Uiso 1 1 calc GR . . . .
H09I H 0.181268 1.117906 0.386118 0.217 Uiso 1 1 calc GR . . . .
H09J H 0.165981 1.071647 0.382477 0.217 Uiso 1 1 calc GR . . . .
C0A1 C 0.0304(8) 0.4903(8) 0.4364(10) 0.210(14) Uani 1 1 d D . . . .
H0AM H 0.054029 0.491398 0.407396 0.252 Uiso 1 1 calc R . . . .
H0AN H 0.041232 0.512234 0.450792 0.252 Uiso 1 1 calc R . . . .
C0A2 C 0.2618(7) 0.7564(8) 0.7307(7) 0.141(7) Uani 1 1 d D . . . .
H0AO H 0.296049 0.740477 0.734293 0.169 Uiso 1 1 calc R . . . .
H0AP H 0.264787 0.783840 0.702577 0.169 Uiso 1 1 calc R . . . .
C0A3 C 0.0874(8) 0.4231(7) 0.4769(7) 0.165(9) Uani 1 1 d D . . . .
H0AQ H 0.112158 0.428024 0.448177 0.198 Uiso 1 1 calc R . . . .
H0AR H 0.093094 0.446086 0.492998 0.198 Uiso 1 1 calc R . . . .
C0A5 C -0.0050(11) 0.7210(10) 0.2183(11) 0.265(7) Uani 1 1 d D . . . .
C0A8 C 0.7252(10) 0.7872(8) 0.4926(9) 0.174(8) Uani 1 1 d D U . . .
H0AS H 0.748384 0.810658 0.471344 0.209 Uiso 1 1 calc R . . . .
H0AT H 0.690930 0.799852 0.486842 0.209 Uiso 1 1 calc R . . . .
C0A9 C -0.1053(7) 0.8281(9) 0.3204(6) 0.140(5) Uani 1 1 d D . . . .
H0AU H -0.083723 0.854713 0.314797 0.168 Uiso 1 1 calc R . . . .
H0AV H -0.084243 0.799150 0.311522 0.168 Uiso 1 1 calc R . . . .
C0AA C 0.7624(8) 0.8155(8) 0.1843(9) 0.189(6) Uani 1 1 d D . . . .
H0AW H 0.773911 0.848888 0.176321 0.227 Uiso 1 1 calc R . . A .
H0AX H 0.763022 0.808890 0.155247 0.227 Uiso 1 1 calc R . . . .
C0AB C 0.0344(7) 0.4379(7) 0.4661(8) 0.162(8) Uani 1 1 d D . . . .
H0AY H 0.027608 0.414758 0.450629 0.194 Uiso 1 1 calc R . . . .
H H 0.009139 0.435406 0.494361 0.194 Uiso 1 1 calc R . . . .
C0AD C 0.2385(11) 0.7220(9) 0.0814(7) 0.209(6) Uani 1 1 d D . . . .
H0AZ H 0.215342 0.698193 0.102105 0.251 Uiso 1 1 calc R . . . .
HA H 0.260906 0.727805 0.099080 0.251 Uiso 1 1 calc R . . . .
C0AE C 0.7262(11) 0.7869(10) 0.5390(9) 0.187(9) Uani 1 1 d D U . . .
H0A H 0.697836 0.770279 0.560367 0.225 Uiso 1 1 calc R . . . .
HB H 0.757958 0.768521 0.547579 0.225 Uiso 1 1 calc R . . . .
O0AF O 0.1417(9) 0.8517(7) 0.0517(7) 0.238(7) Uani 1 1 d . . . . .
C0AJ C 0.2711(9) 0.6975(10) 0.0446(7) 0.209(6) Uani 1 1 d D . . . .
H2AA H 0.297288 0.672541 0.057529 0.251 Uiso 1 1 calc R . . . .
HC H 0.288076 0.723306 0.019603 0.251 Uiso 1 1 calc R . . . .
C0AM C 0.5045(10) 0.7468(12) 0.0020(7) 0.289(12) Uani 1 1 d D . . . .
H3AA H 0.490479 0.781990 0.001690 0.347 Uiso 1 1 calc R . . . .
C0AP C 0.3079(9) 0.4006(8) 0.1556(7) 0.182(4) Uani 1 1 d D . . . .
H4AA H 0.321075 0.366659 0.152770 0.218 Uiso 1 1 calc R . . . .
HD H 0.283483 0.414455 0.135427 0.218 Uiso 1 1 calc R . . . .
C0AQ C 0.1036(13) 0.8447(11) 0.1298(8) 0.238(7) Uani 1 1 d D . . . .
C0AT C 0.2386(9) 0.6715(9) 0.0257(7) 0.209(6) Uani 1 1 d D . . . .
H5AA H 0.216554 0.649979 0.050659 0.251 Uiso 1 1 calc R . . . .
HE H 0.217243 0.696675 0.006771 0.251 Uiso 1 1 calc R . . . .
C0AU C 0.1011(9) 0.6803(11) 0.0245(8) 0.265(7) Uani 1 1 d D . . . .
H6AA H 0.127244 0.700708 0.023668 0.318 Uiso 1 1 calc R . . . .
HF H 0.113956 0.662499 0.000823 0.318 Uiso 1 1 calc R . . . .
C0AV C 0.0524(12) 0.8567(9) 0.1189(8) 0.238(7) Uani 1 1 d D . . . .
H7AA H 0.051229 0.886933 0.093313 0.285 Uiso 1 1 calc R . . . .
HG H 0.027292 0.863082 0.145194 0.285 Uiso 1 1 calc R . . . .
C0AW C 0.2068(11) 0.7722(9) 0.0634(8) 0.209(6) Uani 1 1 d D . . . .
H8AA H 0.183527 0.764223 0.047288 0.251 Uiso 1 1 calc R . . . .
C0B6 C 0.0919(9) 0.6409(8) 0.0717(8) 0.265(7) Uani 1 1 d D . . . .
H0B6 H 0.125491 0.621131 0.073330 0.318 Uiso 1 1 calc R . . . .
C0BA C -0.0334(8) 0.6264(8) 0.6456(6) 0.113(6) Uani 1 1 d D . . . .
C0BD C 0.2414(11) 0.8086(11) 0.0268(9) 0.209(6) Uani 1 1 d D . . . .
C0BH C 0.7217(7) 0.6371(11) 0.6662(11) 0.245(16) Uani 1 1 d D . . . .
H0BC H 0.727368 0.606000 0.656588 0.294 Uiso 1 1 calc R . . . .
H0BD H 0.711811 0.628373 0.699462 0.294 Uiso 1 1 calc R . . . .
C0CA C 0.4370(17) 0.7417(17) 0.0730(11) 0.289(12) Uani 1 1 d D . . . .
C1 C 0.3832(5) 0.6697(6) 0.6557(4) 0.066(3) Uani 1 1 d . . . . .
C1AA C 0.8359(8) 0.4395(9) 0.2801(9) 0.137(5) Uani 1 1 d D . . . .
C1CA C 0.6799(6) 0.6729(9) 0.6451(8) 0.162(8) Uani 1 1 d D . . . .
H1CA H 0.685780 0.674856 0.612604 0.195 Uiso 1 1 calc R . . . .
H1CB H 0.680316 0.706665 0.648021 0.195 Uiso 1 1 calc R . . . .
C01X C 0.0991(6) 0.7947(5) 0.4684(6) 0.060(4) Uani 1 1 d . . . . .
C2 C 0.0286(6) 0.5576(8) 0.2997(5) 0.123(5) Uani 1 1 d D . . . .
C2AA C 0.2983(9) 1.0021(6) 0.7341(8) 0.177(6) Uani 1 1 d D . . . .
H2AB H 0.330219 1.011661 0.736601 0.212 Uiso 1 1 calc R . . . .
H2AC H 0.287889 1.024646 0.706494 0.212 Uiso 1 1 calc R . . . .
C02B C 0.5173(3) 0.5973(4) 0.3669(3) 0.060(3) Uani 1 1 d . . . . .
H02F H 0.488096 0.580351 0.378435 0.072 Uiso 1 1 calc R . . . .
C02D C 0.5635(5) 0.5713(2) 0.3540(3) 0.060(3) Uani 1 1 d G . . . .
C032 C 0.6062(3) 0.5961(4) 0.3370(3) 0.059(3) Uani 1 1 d G . . . .
H032 H 0.637766 0.578343 0.328239 0.071 Uiso 1 1 calc R . . . .
C03D C 0.6028(3) 0.6468(4) 0.3330(3) 0.058(3) Uani 1 1 d G U . . .
C036 C 0.5567(4) 0.6727(2) 0.3459(3) 0.054(3) Uani 1 1 d G . . . .
H036 H 0.554385 0.707396 0.343074 0.065 Uiso 1 1 calc R . . . .
C029 C 0.5139(3) 0.6480(4) 0.3628(3) 0.064(4) Uani 1 1 d G . . . .
C02C C 0.6512(6) 0.5296(6) 0.4289(4) 0.061(4) Uani 1 1 d . . . . .
C02F C 0.4085(6) 0.8117(6) 0.5334(5) 0.067(4) Uani 1 1 d . . . . .
C02H C 0.4937(7) 0.6957(6) 0.6563(6) 0.068(4) Uani 1 1 d . . . . .
C02O C 0.3943(3) 0.6808(2) 0.4983(3) 0.057(3) Uani 1 1 d . U . . .
H02O H 0.389800 0.652277 0.490293 0.068 Uiso 1 1 calc R . . . .
C03I C 0.3708(3) 0.7273(3) 0.4792(2) 0.052(3) Uani 1 1 d G U . . .
C03J C 0.3774(3) 0.7690(2) 0.4909(3) 0.059(3) Uani 1 1 d G U . . .
H03J H 0.361390 0.800763 0.477809 0.071 Uiso 1 1 calc R . . . .
C030 C 0.4075(3) 0.7642(2) 0.5218(3) 0.055(3) Uani 1 1 d G U . . .
C02K C 0.4310(3) 0.7177(3) 0.5409(2) 0.057(3) Uani 1 1 d G U . . .
H02K H 0.451508 0.714438 0.562034 0.068 Uiso 1 1 calc R . . . .
C02J C 0.4244(3) 0.6760(2) 0.5292(3) 0.061(3) Uani 1 1 d G U . . .
C02R C 0.5052(3) 0.7556(2) 0.4160(3) 0.056(3) Uani 1 1 d . . . . .
H02R H 0.519295 0.722210 0.417189 0.068 Uiso 1 1 calc R . . . .
C03A C 0.4703(4) 0.7787(4) 0.3888(3) 0.061(3) Uani 1 1 d G . . . .
C03T C 0.4496(3) 0.8275(4) 0.3871(3) 0.057(3) Uani 1 1 d G . . . .
H03T H 0.425758 0.843265 0.368523 0.068 Uiso 1 1 calc R . . . .
C031 C 0.4638(3) 0.8533(2) 0.4124(3) 0.064(4) Uani 1 1 d G . . . .
C03B C 0.4987(4) 0.8302(4) 0.4396(3) 0.054(3) Uani 1 1 d G . . . .
H03B H 0.508467 0.847836 0.456897 0.065 Uiso 1 1 calc R . . . .
C028 C 0.5194(3) 0.7814(4) 0.4413(3) 0.063(3) Uani 1 1 d G . . . .
C02U C 0.4408(5) 0.9072(5) 0.4075(6) 0.059(4) Uani 1 1 d . . . . .
C02X C 0.5679(4) 0.5578(2) 0.4679(3) 0.051(3) Uani 1 1 d . . . . .
H02X H 0.558641 0.525822 0.471388 0.062 Uiso 1 1 calc R . . . .
C034 C 0.5337(3) 0.5925(3) 0.4858(3) 0.054(3) Uani 1 1 d G . . . .
C02N C 0.5471(3) 0.6393(3) 0.4807(3) 0.065(2) Uani 1 1 d G . . . .
H02N H 0.523773 0.663000 0.492971 0.077 Uiso 1 1 calc R . . . .
C03U C 0.5948(3) 0.6514(2) 0.4577(3) 0.063(3) Uani 1 1 d G . . . .
C035 C 0.6290(3) 0.6167(3) 0.4398(3) 0.065(2) Uani 1 1 d G . . . .
H035 H 0.661598 0.625007 0.424014 0.077 Uiso 1 1 calc R . . . .
C02L C 0.6155(3) 0.5699(3) 0.4449(3) 0.059(3) Uani 1 1 d G . . . .
C02Y C 0.5180(7) 1.0088(7) 0.4196(8) 0.090(6) Uani 1 1 d . . . . .
C02Z C 0.0317(5) 0.8791(5) 0.5513(6) 0.075(3) Uani 1 1 d D . . . .
C3AA C 0.0149(8) 0.5208(8) 0.2399(7) 0.150(5) Uani 1 1 d D . . . .
H3AB H 0.018478 0.553345 0.217124 0.180 Uiso 1 1 calc R . . . .
H3AC H -0.021030 0.519526 0.254176 0.180 Uiso 1 1 calc R . . . .
C03E C 0.1520(6) 0.9186(6) 0.4064(6) 0.0737(17) Uani 1 1 d . . . . .
C03H C 0.5222(7) 0.8670(5) 0.5464(6) 0.078(3) Uani 1 1 d . . . . .
C03K C 0.4344(5) 0.8485(4) 0.5848(5) 0.067(3) Uani 1 1 d . U . . .
H03K H 0.423632 0.880039 0.562951 0.080 Uiso 1 1 calc R . . . .
C03L C 0.7792(5) 0.4969(6) 0.4545(4) 0.071(2) Uani 1 1 d D . . . .
C03N C 0.2150(3) 0.6751(3) 0.4711(5) 0.063(3) Uani 1 1 d . . . . .
H03N H 0.239893 0.647308 0.471376 0.075 Uiso 1 1 calc R . . . .
C06F C 0.2047(4) 0.7063(4) 0.4305(3) 0.068(4) Uani 1 1 d G . . . .
C04B C 0.1682(4) 0.7470(4) 0.4302(3) 0.061(3) Uani 1 1 d G . . . .
H04C H 0.161173 0.768321 0.402370 0.073 Uiso 1 1 calc R . . . .
C02V C 0.1420(3) 0.7565(3) 0.4705(4) 0.063(3) Uani 1 1 d G . . . .
C037 C 0.1523(4) 0.7254(4) 0.5111(3) 0.057(3) Uani 1 1 d G . . . .
H037 H 0.134432 0.731877 0.538699 0.069 Uiso 1 1 calc R . . . .
C02I C 0.1888(4) 0.6847(3) 0.5115(3) 0.057(3) Uani 1 1 d G . . . .
C03O C 0.0798(6) 0.6193(7) 0.5621(6) 0.080(4) Uani 1 1 d . . . . .
C03P C 0.0771(5) 1.0311(5) 0.4525(6) 0.0737(17) Uani 1 1 d D . . . .
C03W C -0.0197(7) 0.7854(8) 0.5069(6) 0.087(4) Uani 1 1 d . . . . .
C03X C 0.4313(5) 0.9810(4) 0.4345(4) 0.055(3) Uani 1 1 d . . . . .
H03X H 0.432256 0.999409 0.402187 0.066 Uiso 1 1 calc R . . . .
C03Z C 0.3782(6) 0.9899(6) 0.4604(5) 0.070(4) Uani 1 1 d D . . . .
C4AA C 0.0370(5) 0.9606(6) 0.3802(5) 0.0737(17) Uani 1 1 d . . . . .
C04G C 0.7340(4) 0.5016(5) 0.3926(4) 0.071(2) Uani 1 1 d D . . . .
H04G H 0.722495 0.468252 0.409357 0.085 Uiso 1 1 calc R . . . .
C04I C 0.5089(6) 0.4222(6) 0.2114(6) 0.071(4) Uani 1 1 d . . . . .
C04K C 0.1462(15) 0.673(2) 0.2177(13) 0.265(7) Uani 1 1 d . . . . .
C04M C 0.0727(5) 0.9770(5) 0.4024(5) 0.0737(17) Uani 1 1 d . . . . .
H04M H 0.095154 0.999271 0.377888 0.088 Uiso 1 1 calc R . . . .
C04O C -0.0018(5) 0.8416(5) 0.5505(5) 0.081(4) Uani 1 1 d D . . . .
H04D H -0.036962 0.857380 0.551955 0.097 Uiso 1 1 calc R . . . .
H04E H -0.000923 0.812634 0.577247 0.097 Uiso 1 1 calc R . . . .
C04P C 0.3970(6) 0.8432(7) 0.6300(6) 0.078(4) Uani 1 1 d . U . . .
C04Q C 0.7850(4) 0.5042(4) 0.4036(4) 0.071(2) Uani 1 1 d D . . . .
H04F H 0.810142 0.477933 0.394024 0.085 Uiso 1 1 calc R . . . .
H04I H 0.797015 0.536941 0.386854 0.085 Uiso 1 1 calc R . . . .
C04R C 0.7402(5) 0.5080(7) 0.3419(5) 0.079(4) Uani 1 1 d D . . . .
C04S C 0.0466(5) 0.6598(5) 0.6215(5) 0.082(2) Uani 1 1 d D . . . .
H04S H 0.061863 0.627815 0.639745 0.099 Uiso 1 1 calc R . . . .
C05A C 0.0071(6) 0.8934(6) 0.3632(5) 0.091(5) Uani 1 1 d D . . . .
H05G H 0.011608 0.856261 0.375023 0.109 Uiso 1 1 calc R . . . .
C05C C 0.5262(8) 0.5703(10) 0.0570(8) 0.169(3) Uani 1 1 d D . . . .
H05H H 0.534481 0.605301 0.042666 0.202 Uiso 1 1 calc R . . . .
C05E C 0.5643(4) 0.5212(3) 0.2601(5) 0.076(4) Uani 1 1 d . . . . .
H05I H 0.576471 0.543625 0.271249 0.091 Uiso 1 1 calc R . . . .
C05G C 0.5790(3) 0.5221(4) 0.2149(4) 0.077(4) Uani 1 1 d G . . . .
C04N C 0.5612(4) 0.4893(5) 0.1985(3) 0.077(4) Uani 1 1 d G . . . .
H04N H 0.571280 0.489857 0.167627 0.093 Uiso 1 1 calc R . . . .
C02W C 0.5288(4) 0.4557(4) 0.2274(5) 0.054(3) Uani 1 1 d G . . . .
C02S C 0.5141(3) 0.4549(3) 0.2726(4) 0.060(3) Uani 1 1 d G . . . .
H02S H 0.491852 0.431991 0.292331 0.072 Uiso 1 1 calc R . . . .
C03Q C 0.5318(4) 0.4877(4) 0.2889(3) 0.056(3) Uani 1 1 d G . . . .
C05I C 0.4907(6) 0.5971(6) 0.1260(5) 0.067(4) Uani 1 1 d . . . . .
C05K C 0.4470(6) 0.6846(5) 0.6903(5) 0.075(4) Uani 1 1 d . . . . .
H05K H 0.449170 0.647854 0.704468 0.090 Uiso 1 1 calc R . . . .
C05L C 0.0697(5) 0.7010(5) 0.6258(5) 0.082(2) Uani 1 1 d D . . . .
C05P C 0.5740(10) 0.5352(9) 0.0663(9) 0.169(3) Uani 1 1 d D . . . .
C05W C 0.4404(5) 0.7115(5) 0.7281(5) 0.067(4) Uani 1 1 d . . . . .
H05J H 0.472992 0.707325 0.737522 0.080 Uiso 1 1 calc R . . . .
H05L H 0.431363 0.747591 0.715484 0.080 Uiso 1 1 calc R . . . .
C05X C 0.0424(5) 1.0080(5) 0.4345(5) 0.0737(17) Uani 1 1 d . . . . .
H05M H 0.019919 1.034943 0.418347 0.088 Uiso 1 1 calc R . . . .
H05N H 0.021189 0.986425 0.460120 0.088 Uiso 1 1 calc R . . . .
C05Y C 0.3048(6) 0.9518(5) 0.5082(5) 0.073(4) Uani 1 1 d D . . . .
H05Y H 0.296278 0.916772 0.517674 0.088 Uiso 1 1 calc R . . . .
C05Z C 0.3003(9) 0.9658(7) 0.5527(8) 0.119(7) Uani 1 1 d . . . . .
C06B C -0.0098(5) 0.6675(6) 0.6433(5) 0.082(2) Uani 1 1 d D . . . .
H06E H -0.013121 0.671218 0.673921 0.099 Uiso 1 1 calc R . . . .
H06F H -0.026084 0.698259 0.625124 0.099 Uiso 1 1 calc R . . . .
C06E C 0.5589(5) 0.6556(4) 0.2279(3) 0.071(4) Uani 1 1 d . . . . .
H06G H 0.542749 0.627619 0.230431 0.085 Uiso 1 1 calc R . . . .
C07B C 0.6111(5) 0.6525(4) 0.2186(3) 0.093(5) Uani 1 1 d G . . . .
C07I C 0.6348(3) 0.6935(6) 0.2150(3) 0.105(5) Uani 1 1 d G . . . .
H07I H 0.670433 0.691329 0.208613 0.126 Uiso 1 1 calc R . . . .
C07U C 0.6063(7) 0.7376(5) 0.2206(3) 0.095(5) Uani 1 1 d G . . . .
C06P C 0.5542(6) 0.7408(4) 0.2299(3) 0.078(4) Uani 1 1 d G . . . .
H06P H 0.534747 0.770942 0.233703 0.094 Uiso 1 1 calc R . . . .
C06C C 0.5305(3) 0.6998(6) 0.2335(3) 0.072(4) Uani 1 1 d G . . . .
C06H C 0.3334(3) 0.6487(5) 0.1707(4) 0.084(4) Uani 1 1 d . . . . .
H06H H 0.310422 0.628644 0.193200 0.100 Uiso 1 1 calc R . . . .
C074 C 0.3530(5) 0.6369(3) 0.1300(5) 0.088(5) Uani 1 1 d G . . . .
C075 C 0.3866(5) 0.6662(5) 0.0971(3) 0.085(4) Uani 1 1 d G . . . .
H075 H 0.400015 0.658106 0.069300 0.102 Uiso 1 1 calc R . . . .
C07Z C 0.4006(4) 0.7073(5) 0.1048(5) 0.105(5) Uani 1 1 d DG . . . .
C08T C 0.3809(5) 0.7192(4) 0.1454(6) 0.098(5) Uani 1 1 d G . . . .
H08T H 0.390474 0.747299 0.150642 0.117 Uiso 1 1 calc R . . . .
C071 C 0.3473(5) 0.6898(6) 0.1784(4) 0.083(4) Uani 1 1 d G . . . .
C06L C 0.5851(6) 0.6869(5) 0.6456(6) 0.104(5) Uani 1 1 d D U . . .
H06L H 0.589924 0.681006 0.615253 0.124 Uiso 1 1 calc R . . . .
C06M C 0.4916(11) 0.3999(9) 0.1481(9) 0.182(4) Uani 1 1 d D . . . .
H06M H 0.485218 0.366781 0.169789 0.218 Uiso 1 1 calc R . . . .
C06N C 0.4569(9) 0.5901(11) 0.0121(8) 0.169(3) Uani 1 1 d D . . . .
C06Q C 0.5204(8) 0.3935(7) 0.1025(5) 0.133(6) Uani 1 1 d . . . . .
H06I H 0.527712 0.426310 0.081508 0.159 Uiso 1 1 calc R . . . .
H06J H 0.500134 0.377943 0.089439 0.159 Uiso 1 1 calc R . . . .
C06S C 0.5022(8) 0.5519(10) 0.0246(8) 0.169(3) Uani 1 1 d D . . . .
H06K H 0.527361 0.549501 -0.002875 0.202 Uiso 1 1 calc R . . . .
H06N H 0.490939 0.518534 0.040061 0.202 Uiso 1 1 calc R . . . .
C06V C 0.7553(6) 0.6971(5) 0.4198(6) 0.102(4) Uani 1 1 d D U . . .
H06V H 0.731268 0.673494 0.440393 0.123 Uiso 1 1 calc R . . . .
C06W C 0.0970(5) 0.6269(5) 0.4232(3) 0.082(4) Uani 1 1 d . . . . .
H06W H 0.100811 0.628853 0.392180 0.099 Uiso 1 1 calc R . . . .
C07V C 0.0636(4) 0.6616(4) 0.4417(5) 0.113(6) Uani 1 1 d G . . . .
C06T C 0.0581(4) 0.6588(4) 0.4870(5) 0.088(5) Uani 1 1 d G . . . .
H06T H 0.035216 0.682465 0.499717 0.106 Uiso 1 1 calc R . . . .
C03Y C 0.0860(5) 0.6212(5) 0.5138(3) 0.069(4) Uani 1 1 d G . . . .
C05O C 0.1195(4) 0.5865(4) 0.4953(4) 0.081(5) Uani 1 1 d G . . . .
H05O H 0.138600 0.560903 0.513616 0.097 Uiso 1 1 calc R . . . .
C060 C 0.1250(4) 0.5894(4) 0.4500(5) 0.082(5) Uani 1 1 d G . . . .
C06X C -0.0867(6) 0.7642(7) 0.4850(6) 0.098(5) Uani 1 1 d D . . . .
H06X H -0.064620 0.734637 0.477437 0.118 Uiso 1 1 calc R . . . .
C06Z C 0.7832(6) 0.6505(6) 0.2829(6) 0.103(5) Uani 1 1 d . . . . .
H06O H 0.813857 0.664445 0.282636 0.124 Uiso 1 1 calc R . . . .
H06Q H 0.787577 0.614146 0.296828 0.124 Uiso 1 1 calc R . . . .
C7 C 0.2757(10) 0.6399(10) -0.0026(9) 0.181(11) Uani 1 1 d D . . . .
H7A H 0.301602 0.660333 -0.023836 0.217 Uiso 1 1 calc R . . . .
H7B H 0.292705 0.611237 0.017255 0.217 Uiso 1 1 calc R . . . .
C07A C 0.2872(3) 0.5336(4) 0.2194(5) 0.081(4) Uani 1 1 d . . . . .
H07F H 0.320742 0.541445 0.207368 0.098 Uiso 1 1 calc R . . . .
C077 C 0.2515(6) 0.5487(3) 0.1923(3) 0.083(4) Uani 1 1 d G . . . .
C07H C 0.2025(5) 0.5372(4) 0.2099(5) 0.097(5) Uani 1 1 d G . . . .
H07H H 0.178028 0.547565 0.191313 0.116 Uiso 1 1 calc R . . . .
C05Q C 0.1892(4) 0.5105(5) 0.2546(6) 0.086(5) Uani 1 1 d DG . . . .
C06K C 0.2249(6) 0.4954(3) 0.2817(3) 0.078(4) Uani 1 1 d G . . . .
H06R H 0.215880 0.477128 0.312325 0.093 Uiso 1 1 calc R . . . .
C06G C 0.2740(5) 0.5069(4) 0.2641(5) 0.091(5) Uani 1 1 d G . . . .
C7AA C 0.5047(8) 0.9136(8) 0.2839(8) 0.161(4) Uani 1 1 d D U . . .
H7AB H 0.518938 0.906318 0.254553 0.193 Uiso 1 1 calc R . . . .
H7AC H 0.484968 0.886337 0.303713 0.193 Uiso 1 1 calc R . . . .
C07D C 0.0253(6) 0.9035(7) 0.3127(6) 0.126(5) Uani 1 1 d D . . . .
H07G H 0.020799 0.939989 0.299161 0.152 Uiso 1 1 calc R . . . .
H07J H 0.003660 0.888305 0.300720 0.152 Uiso 1 1 calc R . . . .
C07E C 0.5698(9) 0.3599(7) 0.1095(5) 0.133(6) Uani 1 1 d D . . . .
C07P C 0.0448(5) 0.5161(7) 0.2746(6) 0.106(6) Uani 1 1 d D . . . .
H07P H 0.040873 0.483084 0.297253 0.128 Uiso 1 1 calc R . . . .
C07Q C 0.0909(14) 0.6386(11) 0.1563(9) 0.265(7) Uani 1 1 d D . . . .
C07R C 0.6281(6) 0.6544(10) 0.6687(13) 0.256(14) Uani 1 1 d D U . . .
H07K H 0.621147 0.655288 0.700567 0.308 Uiso 1 1 calc R . . . .
H07L H 0.628990 0.619447 0.668271 0.308 Uiso 1 1 calc R . . . .
C07W C 0.7427(6) 0.7460(5) 0.4330(6) 0.102(4) Uani 1 1 d D U . . .
H07M H 0.768761 0.768336 0.415926 0.123 Uiso 1 1 calc R . . . .
H07N H 0.710029 0.762630 0.425248 0.123 Uiso 1 1 calc R . . . .
C8 C 0.5884(8) 0.7425(6) 0.6385(8) 0.122(6) Uani 1 1 d D U . . .
C08B C 0.7399(8) 0.7363(6) 0.4831(6) 0.131(6) Uani 1 1 d D U . . .
H08E H 0.772907 0.721405 0.491113 0.157 Uiso 1 1 calc R . . . .
H08F H 0.714485 0.713456 0.500642 0.157 Uiso 1 1 calc R . . . .
C08C C 0.0710(8) 0.6774(15) 0.1839(10) 0.265(7) Uani 1 1 d D . . . .
H08G H 0.080175 0.710938 0.164789 0.318 Uiso 1 1 calc R . . . .
C08F C 0.2280(6) 1.0065(6) 0.4130(6) 0.111(5) Uani 1 1 d D . . . .
H08H H 0.194755 1.004082 0.433491 0.134 Uiso 1 1 calc R . . . .
H08I H 0.226677 0.993281 0.387715 0.134 Uiso 1 1 calc R . . . .
C08L C 0.1829(5) 0.7769(4) 0.2644(5) 0.127(7) Uani 1 1 d D U . . .
H08L H 0.212278 0.791922 0.247324 0.153 Uiso 1 1 calc R . . . .
C087 C 0.1417(6) 0.7820(4) 0.2447(3) 0.118(6) Uani 1 1 d DG U . . .
C08N C 0.0987(5) 0.7601(5) 0.2697(5) 0.123(6) Uani 1 1 d DG U . . .
H08N H 0.070512 0.763557 0.256274 0.147 Uiso 1 1 calc R . . . .
C08K C 0.0971(5) 0.7331(4) 0.3144(5) 0.110(6) Uani 1 1 d G U . . .
C07N C 0.1384(6) 0.7281(4) 0.3341(3) 0.094(5) Uani 1 1 d G U . . .
H07O H 0.137235 0.709629 0.364612 0.113 Uiso 1 1 calc R . . . .
C070 C 0.1813(5) 0.7500(4) 0.3091(5) 0.108(6) Uani 1 1 d G U . . .
C08O C -0.0226(6) 0.5115(7) 0.4267(6) 0.130(6) Uani 1 1 d D . . . .
H08K H -0.042081 0.526894 0.450722 0.156 Uiso 1 1 calc R . . . .
H08M H -0.040610 0.484237 0.426479 0.156 Uiso 1 1 calc R . . . .
C08P C 0.1195(8) 0.7296(7) 0.6675(7) 0.156(7) Uani 1 1 d D . . . .
H08P H 0.135538 0.750072 0.637509 0.188 Uiso 1 1 calc R . . . .
C08Q C 0.1876(7) 0.7427(6) 0.7041(5) 0.118(6) Uani 1 1 d D . . . .
H08O H 0.200251 0.767241 0.675657 0.141 Uiso 1 1 calc R . . . .
H08Q H 0.163080 0.761083 0.723523 0.141 Uiso 1 1 calc R . . . .
C08S C 0.1608(7) 0.7064(5) 0.6935(5) 0.103(5) Uani 1 1 d D . . . .
H08R H 0.186046 0.686287 0.676101 0.124 Uiso 1 1 calc R . . . .
H08S H 0.146372 0.683326 0.722234 0.124 Uiso 1 1 calc R . . . .
C08W C 0.2310(6) 0.7180(7) 0.7273(6) 0.113(5) Uani 1 1 d D . . . .
H08U H 0.253057 0.695515 0.710310 0.135 Uiso 1 1 calc R . . . .
H08V H 0.217923 0.697621 0.757897 0.135 Uiso 1 1 calc R . . . .
C08X C -0.0898(8) 0.7906(8) 0.3995(6) 0.140(5) Uani 1 1 d D . . . .
H08W H -0.063224 0.812978 0.391624 0.168 Uiso 1 1 calc R . . . .
H08X H -0.074097 0.757532 0.395499 0.168 Uiso 1 1 calc R . . . .
C08Y C 0.3504(8) 0.9395(6) 0.6946(6) 0.142(7) Uani 1 1 d D . . . .
H08Y H 0.346978 0.965926 0.666479 0.170 Uiso 1 1 calc R . . . .
HH H 0.381688 0.942576 0.703197 0.170 Uiso 1 1 calc R . . . .
C9AA C 0.6633(8) 0.8298(6) 0.3285(9) 0.152(8) Uani 1 1 d D U . . .
H9AA H 0.650536 0.800640 0.353064 0.183 Uiso 1 1 calc R . . . .
C09C C 0.6236(7) 0.8760(8) 0.3308(8) 0.161(4) Uani 1 1 d D U . . .
H09K H 0.612931 0.878486 0.362201 0.193 Uiso 1 1 calc R . . . .
H09L H 0.638172 0.906909 0.311947 0.193 Uiso 1 1 calc R . . . .
C09D C 0.7815(7) 0.4657(8) 0.2816(7) 0.137(5) Uani 1 1 d D U . . .
H09M H 0.779554 0.500001 0.260685 0.165 Uiso 1 1 calc R . . . .
C09E C 0.5782(7) 0.8694(7) 0.3134(8) 0.161(4) Uani 1 1 d D U . . .
H09N H 0.589522 0.859568 0.284924 0.193 Uiso 1 1 calc R . . . .
H09O H 0.558675 0.843528 0.335858 0.193 Uiso 1 1 calc R . . . .
C09F C 0.2358(8) 1.0611(8) 0.3941(7) 0.147(7) Uani 1 1 d D . . . .
H09P H 0.240698 1.074218 0.418302 0.176 Uiso 1 1 calc R . . . .
H09Q H 0.266524 1.064714 0.370272 0.176 Uiso 1 1 calc R . . . .
C09H C 0.3056(9) 0.9476(7) 0.7318(8) 0.177(6) Uani 1 1 d D . . . .
H09R H 0.311512 0.925038 0.761093 0.212 Uiso 1 1 calc R . . . .
H09S H 0.274815 0.939592 0.725729 0.212 Uiso 1 1 calc R . . . .
C09I C 0.0337(6) 0.4774(7) 0.2164(7) 0.150(5) Uani 1 1 d D . . . .
C09K C 0.6790(7) 0.4168(7) 0.2416(6) 0.130(6) Uani 1 1 d D U . . .
H09T H 0.692443 0.381236 0.250490 0.156 Uiso 1 1 calc R . . . .
H09U H 0.641913 0.418803 0.250306 0.156 Uiso 1 1 calc R . . . .
C09M C 0.5464(7) 0.9201(7) 0.3059(8) 0.161(4) Uani 1 1 d D U . . .
H09V H 0.566691 0.946715 0.285667 0.193 Uiso 1 1 calc R . . . .
H09W H 0.531986 0.928507 0.334754 0.193 Uiso 1 1 calc R . . . .
C09N C 0.0798(8) 0.8842(10) 0.2976(11) 0.126(5) Uani 0.5 1 d D . P . .
H09X H 0.092071 0.859536 0.323388 0.152 Uiso 0.5 1 calc R . P . .
H09Y H 0.082073 0.867253 0.273936 0.152 Uiso 0.5 1 calc R . P . .
C09S C 0.0140(6) 0.6789(8) 0.1964(6) 0.135(7) Uani 1 1 d D . . . .
H09Z H -0.000273 0.684837 0.169174 0.162 Uiso 1 1 calc R . . . .
HI H 0.004146 0.646877 0.217539 0.162 Uiso 1 1 calc R . . . .
C09V C 0.7047(9) 0.8242(8) 0.2049(8) 0.189(6) Uani 1 1 d D . . . .
H09 H 0.690472 0.850608 0.180746 0.227 Uiso 1 1 calc R . . . .
C09W C 0.6983(7) 0.4453(9) 0.2676(7) 0.160(8) Uani 1 1 d D U . . .
H1BA H 0.693756 0.481379 0.252648 0.192 Uiso 1 1 calc R . . . .
HJ H 0.677709 0.439663 0.298443 0.192 Uiso 1 1 calc R . . . .
C09X C 0.6936(7) 0.4365(7) 0.1904(6) 0.124(6) Uani 1 1 d D U . . .
H2BA H 0.672220 0.467869 0.180035 0.149 Uiso 1 1 calc R . . . .
HK H 0.729011 0.443668 0.181928 0.149 Uiso 1 1 calc R . . . .
C09Y C -0.1309(9) 0.8130(8) 0.3699(7) 0.181(10) Uani 1 1 d D . . . .
H3BA H -0.154035 0.787942 0.374749 0.217 Uiso 1 1 calc R . . . .
HL H -0.150694 0.842460 0.378743 0.217 Uiso 1 1 calc R . . . .
C10 C 0.1450(12) 0.8143(11) 0.1962(6) 0.238(7) Uani 1 1 d D . . . .
C15 C 0.0796(9) 0.7646(9) 0.6893(6) 0.156(7) Uani 1 1 d D . . . .
C17 C -0.1172(9) 0.7471(10) 0.5305(8) 0.122(6) Uani 1 1 d . . . . .
C19 C 0.2576(8) 1.0066(8) 0.7756(7) 0.177(6) Uani 1 1 d D . . . .
H19A H 0.266075 0.980250 0.802133 0.212 Uiso 0.5 1 calc R . P B -1
H19B H 0.257622 1.039219 0.781185 0.212 Uiso 0.5 1 calc R . P B -1
H19C H 0.227814 1.027558 0.765033 0.212 Uiso 0.25 1 calc R . P B 1
H19D H 0.247501 0.973024 0.791884 0.212 Uiso 0.25 1 calc R . P B 1
C20 C 0.3653(13) 0.8472(7) 0.7288(7) 0.140(6) Uani 1 1 d D U . . .
C21 C 0.2794(7) 0.3964(8) 0.2044(6) 0.182(4) Uani 1 1 d D . . . .
H21A H 0.302570 0.380804 0.225513 0.218 Uiso 1 1 calc R . . . .
H21B H 0.265787 0.429890 0.208227 0.218 Uiso 1 1 calc R . . . .
C033 C 0.4655(5) 1.0032(5) 0.4523(5) 0.073(4) Uani 1 1 d . . . . .
H03A H 0.470297 0.981550 0.482222 0.087 Uiso 1 1 calc R . . . .
H03C H 0.449681 1.036276 0.455926 0.087 Uiso 1 1 calc R . . . .
C039 C 0.1844(4) 0.8827(3) 0.4338(5) 0.058(3) Uani 1 1 d . . . . .
C04J C 0.1750(3) 0.8731(4) 0.4804(5) 0.064(4) Uani 1 1 d G . . . .
H04J H 0.145953 0.889473 0.495368 0.076 Uiso 1 1 calc R . . . .
C042 C 0.2079(5) 0.8396(4) 0.5050(3) 0.059(3) Uani 1 1 d G . . . .
C04V C 0.2503(4) 0.8156(3) 0.4831(4) 0.065(3) Uani 1 1 d G . . . .
H04V H 0.272850 0.792694 0.499894 0.078 Uiso 1 1 calc R . . . .
C040 C 0.2598(3) 0.8252(4) 0.4364(5) 0.057(3) Uani 1 1 d G . . . .
C049 C 0.2269(5) 0.8588(4) 0.4118(3) 0.056(3) Uani 1 1 d G . . . .
H049 H 0.233336 0.865359 0.379955 0.068 Uiso 1 1 calc R . . . .
C044 C 0.6452(5) 0.6766(6) 0.3222(4) 0.061(3) Uani 1 1 d D U . . .
C046 C 0.4884(5) 0.8506(5) 0.5901(5) 0.078(3) Uani 1 1 d . . . . .
H04K H 0.487228 0.873804 0.608365 0.093 Uiso 1 1 calc R . . . .
H04L H 0.501892 0.817107 0.606393 0.093 Uiso 1 1 calc R . . . .
C047 C 0.2645(3) 0.7205(4) 0.5812(3) 0.067(3) Uani 1 1 d . . . . .
H047 H 0.238478 0.731794 0.564312 0.080 Uiso 1 1 calc R . . . .
C04L C 0.2853(4) 0.6710(4) 0.5893(3) 0.063(4) Uani 1 1 d G . . . .
C03V C 0.3234(4) 0.6545(3) 0.6140(3) 0.062(3) Uani 1 1 d G . . . .
H03V H 0.337667 0.620706 0.619559 0.074 Uiso 1 1 calc R . . . .
C03C C 0.3406(3) 0.6875(4) 0.6304(3) 0.066(3) Uani 1 1 d G . . . .
C038 C 0.3198(4) 0.7370(4) 0.6223(3) 0.067(4) Uani 1 1 d G . . . .
H038 H 0.331577 0.759557 0.633537 0.081 Uiso 1 1 calc R . . . .
C03R C 0.2817(4) 0.7535(3) 0.5976(3) 0.067(4) Uani 1 1 d G . . . .
C050 C 0.2251(5) 0.6019(4) 0.3240(4) 0.080(4) Uani 1 1 d . . . . .
H050 H 0.243971 0.586863 0.347046 0.096 Uiso 1 1 calc R . . . .
C05V C 0.2462(3) 0.6353(4) 0.2847(5) 0.073(4) Uani 1 1 d G . . . .
C05S C 0.2187(5) 0.6573(3) 0.2510(3) 0.079(4) Uani 1 1 d G . . . .
H05S H 0.233063 0.680125 0.224099 0.094 Uiso 1 1 calc R . . . .
C03S C 0.1700(5) 0.6461(4) 0.2566(4) 0.087(4) Uani 1 1 d G . . . .
C05T C 0.1490(3) 0.6127(5) 0.2960(5) 0.081(4) Uani 1 1 d G . . . .
H05T H 0.115724 0.604997 0.299824 0.098 Uiso 1 1 calc R . . . .
C04E C 0.1765(5) 0.5907(3) 0.3297(4) 0.083(4) Uani 1 1 d G . . . .
C053 C -0.0467(10) 0.9080(7) 0.3772(8) 0.115(7) Uani 1 1 d . . . . .
C054 C 0.0163(5) 0.8236(5) 0.5069(5) 0.075(3) Uani 1 1 d . . . . .
H054 H 0.014967 0.852981 0.480068 0.091 Uiso 1 1 calc R . . . .
C056 C 0.4432(10) 0.4300(11) 0.1382(9) 0.182(4) Uani 1 1 d D . . . .
C057 C 0.8092(11) 0.6722(8) 0.4231(10) 0.126(8) Uani 1 1 d . . . . .
C059 C 0.1368(6) 0.4976(10) 0.2776(7) 0.123(5) Uani 1 1 d D . . . .
C061 C 0.7368(5) 0.6750(5) 0.3106(5) 0.085(3) Uani 1 1 d . . . . .
H061 H 0.730419 0.711411 0.295909 0.102 Uiso 1 1 calc R . . . .
C64 C 0.0409(10) 0.8124(9) 0.1068(8) 0.238(7) Uani 1 1 d D . . . .
C064 C 0.4029(8) 0.6935(8) 0.7670(7) 0.100(6) Uani 1 1 d . . . . .
C065 C 0.7496(5) 0.6663(6) 0.3567(6) 0.085(3) Uani 1 1 d . . . . .
C66 C 0.8078(10) 0.7787(9) 0.2024(9) 0.189(6) Uani 1 1 d D . . A -1
C068 C 0.4152(3) 0.5615(5) 0.2626(3) 0.063(3) Uani 1 1 d . . . . .
H068 H 0.399421 0.553563 0.293556 0.076 Uiso 1 1 calc R . . . .
C05D C 0.4130(3) 0.5310(3) 0.2362(5) 0.062(3) Uani 1 1 d G . . . .
C04X C 0.4360(4) 0.5426(4) 0.1909(4) 0.066(4) Uani 1 1 d G . . . .
H04X H 0.434586 0.521721 0.172827 0.079 Uiso 1 1 calc R . . . .
C051 C 0.4612(3) 0.5849(5) 0.1722(3) 0.067(4) Uani 1 1 d G . . . .
C052 C 0.4633(3) 0.6154(3) 0.1987(4) 0.060(3) Uani 1 1 d G . . . .
H052 H 0.480489 0.644320 0.185843 0.072 Uiso 1 1 calc R . . . .
C04A C 0.4403(4) 0.6038(4) 0.2439(4) 0.066(4) Uani 1 1 d G . . . .
C70 C 0.0552(11) 0.6007(11) 0.0883(9) 0.265(7) Uani 1 1 d D . . . .
C072 C 0.3539(14) 0.4568(11) 0.0878(8) 0.182(4) Uani 1 1 d D . . . .
C76 C 0.0544(9) 0.7143(10) 0.0140(8) 0.265(7) Uani 1 1 d D . . . .
H76A H 0.041401 0.732534 0.037397 0.318 Uiso 1 1 calc R . . . .
H76B H 0.028149 0.694299 0.014402 0.318 Uiso 1 1 calc R . . . .
C079 C -0.0698(10) 0.5821(7) 0.3730(7) 0.119(6) Uani 1 1 d . . . . .
C080 C 0.3546(9) 0.8888(5) 0.6856(6) 0.140(6) Uani 1 1 d D . . . .
H080 H 0.320617 0.885073 0.681695 0.168 Uiso 1 1 calc R . . . .
C082 C -0.1194(7) 0.7859(7) 0.4491(6) 0.139(8) Uani 1 1 d D . . . .
H08Z H -0.135489 0.819324 0.451669 0.167 Uiso 1 1 calc R . . . .
HM H -0.146480 0.764420 0.455438 0.167 Uiso 1 1 calc R . . . .
C083 C 0.2643(6) 0.9821(6) 0.4834(5) 0.099(5) Uani 1 1 d D . . . .
H08 H 0.266486 1.017911 0.478924 0.118 Uiso 1 1 calc R . . . .
HN H 0.231126 0.974376 0.502570 0.118 Uiso 1 1 calc R . . . .
C084 C -0.0185(7) 0.5518(6) 0.3798(5) 0.113(6) Uani 1 1 d D . . . .
H084 H 0.005478 0.575242 0.378264 0.136 Uiso 1 1 calc R . . . .
C085 C 0.6231(8) 0.7883(11) 0.2146(6) 0.123(8) Uani 1 1 d D . . . .
C086 C 0.7755(7) 0.6605(8) 0.2357(9) 0.113(7) Uani 1 1 d . . . . .
C86 C 0.7670(7) 0.5328(10) 0.1007(7) 0.169(3) Uani 1 1 d D . . . .
H86C H 0.739509 0.519505 0.125574 0.202 Uiso 1 1 calc R . . . .
H86D H 0.769783 0.567015 0.101340 0.202 Uiso 1 1 calc R . . . .
C089 C 0.2668(6) 0.9734(7) 0.4381(5) 0.106(5) Uani 1 1 d D . . . .
H4BA H 0.300613 0.979121 0.419447 0.127 Uiso 1 1 calc R . . . .
HO H 0.262158 0.938183 0.442631 0.127 Uiso 1 1 calc R . . . .
C091 C 0.3514(7) 0.4326(8) 0.1390(7) 0.182(4) Uani 1 1 d D . . . .
H091 H 0.342543 0.460127 0.154173 0.218 Uiso 1 1 calc R . . . .
C096 C 0.7161(9) 0.8370(9) 0.3353(8) 0.136(7) Uani 1 1 d D U . . .
C098 C 0.7532(7) 0.4298(8) 0.2707(6) 0.152(7) Uani 1 1 d D U . . .
H5BA H 0.771443 0.423562 0.241687 0.182 Uiso 1 1 calc R . . . .
HP H 0.755314 0.397610 0.294067 0.182 Uiso 1 1 calc R . . . .
C099 C 0.6970(11) 0.8484(11) 0.2444(8) 0.189(6) Uani 1 1 d D . . . .
P00V P 0.3815(3) 1.1250(2) 0.3460(2) 0.0573(18) Uani 0.5 1 d . . P . .
O3AA O 0.3966(8) 1.0738(7) 0.3344(7) 0.104(3) Uani 0.5 1 d . . P . .
O08A O 0.4260(8) 1.1530(7) 0.3387(7) 0.104(3) Uani 0.5 1 d . . P . .
O08E O 0.3462(8) 1.1589(7) 0.3164(7) 0.104(3) Uani 0.5 1 d . . P . .
O088 O 0.3548(8) 1.1166(7) 0.3920(8) 0.104(3) Uani 0.5 1 d . . P . .
O1 O -0.1410(8) 0.7368(11) 0.3036(7) 0.251(11) Uani 1 1 d . . . . .
O01D O 0.2851(3) 0.5626(3) 0.4293(3) 0.077(2) Uani 1 1 d . . . . .
H01D H 0.273899 0.540253 0.423012 0.116 Uiso 1 1 calc R . . . .
O022 O 0.2819(5) 0.4683(4) 0.4250(3) 0.104(3) Uani 1 1 d D . . . .
H022 H 0.272015 0.443762 0.421074 0.156 Uiso 1 1 calc R . . . .
C05R C 0.3395(5) 0.5493(5) 0.4290(5) 0.073(4) Uani 1 1 d . . . . .
C06R C 0.3477(5) 0.4911(5) 0.4477(5) 0.080(4) Uani 1 1 d . . . . .
H06S H 0.383520 0.481984 0.449719 0.096 Uiso 1 1 calc R . . . .
H06U H 0.327999 0.482536 0.478814 0.096 Uiso 1 1 calc R . . . .
C07C C 0.3651(6) 0.5665(6) 0.3814(5) 0.090(4) Uani 1 1 d . . . . .
H07Q H 0.352383 0.551076 0.362916 0.135 Uiso 1 1 calc GR . . . .
H07R H 0.401368 0.556906 0.378929 0.135 Uiso 1 1 calc GR . . . .
H07S H 0.358472 0.602810 0.370911 0.135 Uiso 1 1 calc GR . . . .
C07Y C 0.3549(6) 0.5768(5) 0.4582(5) 0.096(5) Uani 1 1 d . . . . .
H07T H 0.350376 0.612778 0.444455 0.145 Uiso 1 1 calc GR . . . .
H07U H 0.390257 0.566171 0.460227 0.145 Uiso 1 1 calc GR . . . .
H07V H 0.333903 0.568846 0.488410 0.145 Uiso 1 1 calc GR . . . .
C09L C 0.3438(9) 0.4028(6) 0.4469(7) 0.140(8) Uani 1 1 d . . . . .
H6BA H 0.330720 0.396414 0.479411 0.209 Uiso 1 1 calc GR . . . .
HQ H 0.379799 0.391349 0.441546 0.209 Uiso 1 1 calc GR . . . .
HR H 0.326132 0.384749 0.434252 0.209 Uiso 1 1 calc GR . . . .
C078 C 0.3355(6) 0.4588(6) 0.4244(5) 0.096(5) Uani 1 1 d D . . . .
H078 H 0.354534 0.466382 0.392636 0.115 Uiso 1 1 calc R . . . .
C29 C 0.1855(7) 0.3965(7) 0.2132(8) 0.182(4) Uani 1 1 d D . . . .
H29A H 0.181388 0.419536 0.232224 0.218 Uiso 1 1 calc R . . . .
H29B H 0.184310 0.416756 0.181967 0.218 Uiso 1 1 calc R . . . .
N2 N 0.1435(7) 0.3644(8) 0.2299(7) 0.090(3) Uani 0.5 1 d D . P . .
H2A H 0.128585 0.366135 0.206694 0.108 Uiso 0.5 1 calc GR . P . .
H2B H 0.120495 0.375294 0.251717 0.108 Uiso 0.5 1 calc GR . P . .
H2C H 0.155870 0.332342 0.241404 0.108 Uiso 0.5 1 calc GR . P . .
C28 C 0.2366(6) 0.3644(8) 0.2142(8) 0.182(4) Uani 1 1 d D . . . .
H28A H 0.235611 0.340279 0.244220 0.218 Uiso 1 1 calc R . . . .
H28B H 0.242861 0.345213 0.191567 0.218 Uiso 1 1 calc R . . . .
O24 O 0.2403(10) 0.8087(8) -0.0131(7) 0.266(7) Uani 1 1 d D . . . .
O0AA O 0.2143(6) 0.3978(6) 0.4427(6) 0.194(7) Uani 1 1 d . . . . .
C25 C 0.7543(7) 0.5347(10) 0.0558(6) 0.169(3) Uani 1 1 d D . . . .
H25A H 0.759043 0.499158 0.055728 0.202 Uiso 1 1 calc R . . . .
H25B H 0.782982 0.549532 0.033252 0.202 Uiso 1 1 calc R . . . .
C1BA C 0.1125(8) 0.9261(11) 0.2795(13) 0.126(5) Uani 0.5 1 d D . P . .
H1BB H 0.096295 0.953280 0.257721 0.152 Uiso 0.5 1 calc R . P . .
H1BC H 0.114077 0.939252 0.304730 0.152 Uiso 0.5 1 calc R . P . .
N30 N 0.2717(13) 1.0279(10) 0.8079(9) 0.138(5) Uani 0.5 1 d D . P B 1
H30A H 0.270672 1.061597 0.796767 0.166 Uiso 0.5 1 calc GR . P B 1
H30B H 0.303321 1.014794 0.812051 0.166 Uiso 0.5 1 calc GR . P B 1
H30C H 0.249725 1.020428 0.834677 0.166 Uiso 0.5 1 calc GR . P B 1
C39 C 0.1650(8) 0.9124(12) 0.2569(12) 0.126(5) Uani 0.5 1 d D . P . .
H39A H 0.176939 0.876804 0.268646 0.152 Uiso 0.5 1 calc R . P . .
H39B H 0.169109 0.921063 0.223763 0.152 Uiso 0.5 1 calc R . P . .
N3AA N 0.8076(9) 0.6448(10) 0.6173(8) 0.115(4) Uani 0.5 1 d D . P C 1
H3AD H 0.792333 0.629683 0.603103 0.138 Uiso 0.5 1 calc GR . P C 1
H3AE H 0.830877 0.622401 0.630889 0.138 Uiso 0.5 1 calc GR . P C 1
H3AF H 0.822912 0.670563 0.596745 0.138 Uiso 0.5 1 calc GR . P C 1
C37 C 0.7706(6) 0.6634(8) 0.6505(11) 0.256(14) Uani 1 1 d D . . . .
H37C H 0.761715 0.699533 0.637989 0.308 Uiso 0.5 1 calc R . P C 1
H37D H 0.785599 0.659165 0.677035 0.308 Uiso 0.5 1 calc R . P C 1
H37A H 0.796099 0.634181 0.656498 0.308 Uiso 0.5 1 calc R . P C -1
H37B H 0.773342 0.672750 0.617470 0.308 Uiso 0.5 1 calc R . P C -1
O31 O 0.0698(8) 0.5649(9) 0.0680(7) 0.271(7) Uani 1 1 d D . . . .
C26 C 0.0660(9) 0.7516(11) -0.0321(7) 0.265(7) Uani 1 1 d D . . . .
H26A H 0.073126 0.733991 -0.055960 0.318 Uiso 1 1 calc R . . . .
H26B H 0.096023 0.767579 -0.034346 0.318 Uiso 1 1 calc R . . . .
C57 C 0.0206(10) 0.7915(11) -0.0385(7) 0.265(7) Uani 1 1 d D . . . .
H57A H -0.008813 0.780069 -0.015045 0.318 Uiso 1 1 calc R . . . .
H57B H 0.028234 0.822599 -0.034456 0.318 Uiso 1 1 calc R . . . .
C118 C 0.8171(7) 0.4996(8) 0.1079(7) 0.169(3) Uani 1 1 d D . . . .
H11A H 0.809286 0.466018 0.126739 0.202 Uiso 1 1 calc R . . . .
H11B H 0.836694 0.496105 0.078295 0.202 Uiso 1 1 calc R . . . .
N104 N 0.8485(8) 0.5192(8) 0.1295(7) 0.240(9) Uani 1 1 d D . . . .
H10A H 0.843376 0.503780 0.159500 0.288 Uiso 1 1 calc GR . . . .
H10B H 0.839992 0.552594 0.125214 0.288 Uiso 1 1 calc GR . . . .
H10C H 0.881495 0.513190 0.116986 0.288 Uiso 1 1 calc GR . . . .
N50 N 0.0075(9) 0.8024(8) -0.0834(6) 0.212(4) Uani 1 1 d D . . . .
H50A H -0.016454 0.783116 -0.081813 0.255 Uiso 1 1 calc GR . . . .
H50B H 0.035355 0.795666 -0.103690 0.255 Uiso 1 1 calc GR . . . .
H50C H -0.004509 0.835127 -0.092371 0.255 Uiso 1 1 calc GR . . . .
N2AA N 0.7971(10) 0.7025(9) 0.6549(10) 0.115(4) Uani 0.5 1 d D . P C -1
H2AD H 0.827938 0.702816 0.636542 0.138 Uiso 0.5 1 calc GR . P C -1
H2AE H 0.800567 0.696092 0.683906 0.138 Uiso 0.5 1 calc GR . P C -1
H2AF H 0.778916 0.732764 0.646815 0.138 Uiso 0.5 1 calc GR . P C -1
N1 N 0.6169(15) 0.5534(9) 0.0451(8) 0.240(9) Uani 1 1 d . . . . .
H1 H 0.616941 0.580861 0.022874 0.288 Uiso 1 1 calc R . . . .
C6AA C 0.6641(8) 0.5285(9) 0.0580(8) 0.169(3) Uani 1 1 d D . . . .
H6AB H 0.661687 0.522896 0.091058 0.202 Uiso 1 1 calc R . . . .
C4 C 0.7079(7) 0.5571(9) 0.0317(7) 0.169(3) Uani 1 1 d D . . . .
H4A H 0.699243 0.592838 0.030753 0.202 Uiso 1 1 calc R . . . .
H4B H 0.716442 0.554159 0.000431 0.202 Uiso 1 1 calc R . . . .
C5AA C 0.6764(9) 0.4787(11) 0.0457(10) 0.169(3) Uani 1 1 d D . . . .
N3BA N 0.5781(12) 0.7099(9) 0.0519(10) 0.286(10) Uani 1 1 d D . . . .
C2BA C 0.5530(8) 0.7466(9) 0.0178(7) 0.289(12) Uani 1 1 d D . . . .
O23 O 0.5806(10) 0.7828(7) 0.0002(7) 0.255(6) Uani 1 1 d D . . . .
C24 C 0.5023(10) 0.7502(11) -0.0473(7) 0.289(12) Uani 1 1 d D . . . .
H24A H 0.522860 0.776007 -0.068594 0.347 Uiso 1 1 calc R . . . .
H24B H 0.515538 0.717827 -0.054106 0.347 Uiso 1 1 calc R . . . .
C3 C 0.4467(9) 0.7638(10) -0.0521(6) 0.289(12) Uani 1 1 d D . . . .
N4 N 0.4228(12) 0.8155(7) -0.0544(9) 0.286(10) Uani 1 1 d D . . . .
H4C H 0.391045 0.823551 -0.056775 0.344 Uiso 1 1 calc R . . . .
H4D H 0.440405 0.838209 -0.053495 0.344 Uiso 1 1 calc R . . . .
O21 O 0.4170(10) 0.7376(8) -0.0539(7) 0.255(6) Uani 1 1 d D . . . .
C8AA C 0.1391(12) 0.8287(12) 0.0909(8) 0.221(16) Uani 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
S1A S2A 2.041(4) . ?
S1A C03Q 1.755(9) . ?
S2A C02D 1.802(7) . ?
S3A S4A 2.046(4) . ?
S3A C029 1.791(8) . ?
S4A C03A 1.808(7) . ?
S5A S6A 2.059(5) . ?
S5A C028 1.751(8) . ?
S6A C03U 1.800(7) . ?
S7A S8A 2.041(4) . ?
S7A C034 1.757(8) . ?
S8A C02J 1.806(6) . ?
S9A S10A 2.057(5) . ?
S9A C03I 1.798(7) . ?
S10A C040 1.795(8) . ?
S11A S12A 2.117(5) . ?
S11A C042 1.794(9) . ?
S12A C03R 1.804(8) . ?
S13A S14A 2.057(5) . ?
S13A C04L 1.762(8) . ?
S14A C02I 1.755(7) . ?
S15A S16A 2.049(6) . ?
S15A C06F 1.796(7) . ?
S16A C070 1.783(12) . ?
S17A S18A 2.060(7) . ?
S17A C08K 1.772(12) . ?
S18A C07V 1.793(10) . ?
S19A S20A 2.044(6) . ?
S19A C060 1.760(9) . ?
S20A C04E 1.796(10) . ?
S21A S22A 2.040(5) . ?
S21A C05V 1.795(9) . ?
S22A C071 1.808(10) . ?
S23A S24A 2.077(6) . ?
S23A C074 1.779(10) . ?
S24A C077 1.787(10) . ?
S25A S26A 2.112(6) . ?
S25A C06G 1.751(10) . ?
S26A C05D 1.769(9) . ?
S27A S28A 2.047(5) . ?
S27A C04A 1.770(8) . ?
S28A C06C 1.729(10) . ?
S29A S30A 2.107(6) . ?
S29A C07B 1.800(10) . ?
S30A C05G 1.835(9) . ?
O00W C03H 1.256(16) . ?
O00X C01X 1.251(14) . ?
O00Y C02F 1.206(16) . ?
O00Z C02C 1.253(15) . ?
O01A C04I 1.277(16) . ?
O01B C1 1.237(15) . ?
O01C C03Z 1.250(12) . ?
O01F C04R 1.216(15) . ?
O01G C05L 1.233(18) . ?
O01K C065 1.246(16) . ?
O01L C02Y 1.20(2) . ?
O01M C05I 1.224(16) . ?
O01P C04K 1.15(5) . ?
O01Q C053 1.37(2) . ?
O01S C03P 1.220(13) . ?
O01T C4AA 1.206(15) . ?
O01U C2 1.03(2) . ?
O01V C056 1.24(3) . ?
O01W C06N 1.07(3) . ?
N02G C02Y 1.368(18) . ?
O02P C05Z 1.25(2) . ?
O02T C057 1.32(2) . ?
O03F C8 1.30(2) . ?
O03G C057 1.21(2) . ?
O04C C085 1.17(2) . ?
O04D C17 1.26(2) . ?
O04F C086 1.121(19) . ?
O04U C079 1.14(2) . ?
O05B C8 1.217(16) . ?
O05J C5AA 1.26(3) . ?
O05M C0BA 1.24(2) . ?
O05U C1AA 1.31(2) . ?
O06A C0A5 1.165(17) . ?
O06J C096 1.18(2) . ?
O06O C07E 1.201(16) . ?
O06Y C5AA 1.39(3) . ?
O07L C10 1.28(4) . ?
O07M C079 1.41(3) . ?
O07O C0CA 1.12(4) . ?
O07T C096 1.27(2) . ?
O8AA C66 1.230(19) . ?
O08G C15 1.14(2) . ?
O08V C09I 1.179(15) . ?
O09G C099 1.20(3) . ?
O09P C15 1.32(2) . ?
O09U C64 1.171(17) . ?
O011 C02H 1.197(15) . ?
O012 C03E 1.248(16) . ?
O013 C03L 1.238(16) . ?
O015 C03O 1.259(17) . ?
O016 C02U 1.216(15) . ?
O017 C04P 1.182(18) . ?
O018 C044 1.216(14) . ?
O019 C03W 1.271(19) . ?
O020 C064 1.283(19) . ?
O024 C059 1.19(2) . ?
O026 C05P 1.230(18) . ?
O027 C053 1.25(3) . ?
O043 C07Q 1.16(2) . ?
N045 C02Z 1.310(17) . ?
O066 C05Z 1.23(2) . ?
O067 C072 1.23(3) . ?
O069 C072 1.28(3) . ?
O073 C17 1.29(2) . ?
O076 C20 1.19(3) . ?
O90 C70 1.16(3) . ?
O092 C20 1.27(3) . ?
O093 C1AA 1.17(2) . ?
O120 C0BD 1.06(3) . ?
N0A4 C7 1.38(3) . ?
N0A7 C086 1.47(2) . ?
N0AA C19 1.487(19) . ?
N0AK C64 1.480(19) . ?
N0AL C66 1.454(19) . ?
N0B2 C0A5 1.442(18) . ?
N1AA C0AE 1.43(3) . ?
N01H C02U 1.332(16) . ?
N01H C03X 1.450(15) . ?
N01I C02H 1.34(2) . ?
N01I C06L 1.45(2) . ?
N01J C02F 1.382(17) . ?
N01J C03K 1.440(15) . ?
N01N C03E 1.364(17) . ?
N01N C04M 1.472(16) . ?
N01O C01X 1.297(15) . ?
N01O C054 1.453(17) . ?
N01R C02C 1.346(16) . ?
N01R C04G 1.434(15) . ?
N01Y C05C 1.48(2) . ?
N01Y C05I 1.329(17) . ?
N01Z C03O 1.312(18) . ?
N01Z C04S 1.407(17) . ?
N02A C03P 1.288(16) . ?
N02E C03W 1.268(19) . ?
N02E C06X 1.440(19) . ?
N02M C4AA 1.332(17) . ?
N02M C05A 1.499(18) . ?
N02Q C044 1.400(13) . ?
N02Q C061 1.454(17) . ?
N03M C07P 1.45(3) . ?
N03M C059 1.35(3) . ?
N04H C04P 1.38(2) . ?
N04H C080 1.44(2) . ?
N04T C2 1.495(17) . ?
N04T C084 1.50(2) . ?
N04W C056 1.390(17) . ?
N04W C091 1.465(17) . ?
N04Y C04R 1.376(19) . ?
N04Y C09D 1.50(2) . ?
N04Z C05L 1.369(14) . ?
N04Z C08P 1.411(16) . ?
N05F C06N 1.44(3) . ?
N05N C03H 1.36(2) . ?
N06D C07E 1.389(16) . ?
N06U C064 1.34(2) . ?
N07F C0BA 1.392(16) . ?
N07G C09X 1.468(15) . ?
N08D C0AQ 1.54(3) . ?
N08D C10 1.29(4) . ?
N08J C0B6 1.60(3) . ?
N08J C07Q 1.466(19) . ?
N08M C0A3 1.433(16) . ?
N09B C0AW 1.40(3) . ?
N09B C8AA 1.442(18) . ?
N09O C0A9 1.504(17) . ?
N09R C0A2 1.440(17) . ?
O014 C02Z 1.195(13) . ?
N18 C7AA 1.50(3) . ?
N021 C03Z 1.345(16) . ?
N021 C05Y 1.390(16) . ?
N023 C04I 1.358(17) . ?
N023 C06M 1.42(3) . ?
N025 C1 1.318(17) . ?
N025 C05K 1.465(16) . ?
N34 C39 1.464(19) . ?
N041 C06V 1.50(2) . ?
N041 C065 1.32(2) . ?
N048 C04K 1.33(4) . ?
N048 C08C 1.54(3) . ?
N058 C03L 1.277(17) . ?
N062 C9AA 1.53(3) . ?
N062 C099 1.40(3) . ?
N063 C09V 1.478(17) . ?
N063 C085 1.444(13) . ?
N081 C0AM 1.484(19) . ?
N081 C0CA 1.37(5) . ?
N86 C09I 1.415(16) . ?
N095 C09F 1.504(17) . ?
C0A1 C0AB 1.503(16) . ?
C0A1 C08O 1.547(16) . ?
C0A2 C08W 1.531(17) . ?
C0A3 C0AB 1.538(17) . ?
C0A5 C09S 1.512(14) . ?
C0A8 C0AE 1.477(18) . ?
C0A8 C08B 1.525(17) . ?
C0A9 C09Y 1.527(18) . ?
C0AA C09V 1.577(14) . ?
C0AA C66 1.585(14) . ?
C0AD C0AJ 1.556(18) . ?
C0AD C0AW 1.558(18) . ?
O0AF C8AA 1.21(2) . ?
C0AJ C0AT 1.565(19) . ?
C0AM C2BA 1.531(19) . ?
C0AM C24 1.557(18) . ?
C0AP C21 1.538(16) . ?
C0AP C091 1.526(16) . ?
C0AQ C0AV 1.49(4) . ?
C0AQ C8AA 1.513(19) . ?
C0AT C7 1.541(18) . ?
C0AU C0B6 1.575(18) . ?
C0AU C76 1.508(18) . ?
C0AV C64 1.517(19) . ?
C0AW C0BD 1.56(2) . ?
C0B6 C70 1.544(15) . ?
C0BA C06B 1.40(2) . ?
C0BD O24 1.27(3) . ?
C0BH C1CA 1.54(2) . ?
C0BH C37 1.561(18) . ?
C0CA C07Z 1.499(18) . ?
C1 C03C 1.506(16) . ?
C1AA C09D 1.548(18) . ?
C1CA C07R 1.55(2) . ?
C01X C02V 1.456(16) . ?
C2 C07P 1.555(14) . ?
C2AA C09H 1.542(16) . ?
C2AA C19 1.535(17) . ?
C02B C02D 1.3900 . ?
C02B C029 1.3900 . ?
C02D C032 1.3900 . ?
C032 C03D 1.3900 . ?
C03D C036 1.3900 . ?
C03D C044 1.475(15) . ?
C036 C029 1.3900 . ?
C02C C02L 1.498(14) . ?
C02F C030 1.501(16) . ?
C02H C05K 1.48(2) . ?
C02O C03I 1.3900 . ?
C02O C02J 1.3900 . ?
C03I C03J 1.3900 . ?
C03J C030 1.3900 . ?
C030 C02K 1.3900 . ?
C02K C02J 1.3900 . ?
C02R C03A 1.3900 . ?
C02R C028 1.3900 . ?
C03A C03T 1.3900 . ?
C03T C031 1.3900 . ?
C031 C03B 1.3900 . ?
C031 C02U 1.525(15) . ?
C03B C028 1.3900 . ?
C02X C034 1.3900 . ?
C02X C02L 1.3900 . ?
C034 C02N 1.3900 . ?
C02N C03U 1.3900 . ?
C03U C035 1.3900 . ?
C035 C02L 1.3900 . ?
C02Y C033 1.57(2) . ?
C02Z C04O 1.531(15) . ?
C3AA C07P 1.49(2) . ?
C3AA C09I 1.574(17) . ?
C03E C039 1.453(17) . ?
C03H C046 1.47(2) . ?
C03K C04P 1.54(2) . ?
C03K C046 1.550(19) . ?
C03L C04Q 1.540(14) . ?
C03N C06F 1.3900 . ?
C03N C02I 1.3900 . ?
C06F C04B 1.3900 . ?
C04B C02V 1.3900 . ?
C02V C037 1.3900 . ?
C037 C02I 1.3900 . ?
C03O C03Y 1.487(19) . ?
C03P C05X 1.538(19) . ?
C03W C054 1.59(2) . ?
C03X C03Z 1.519(18) . ?
C03X C033 1.507(17) . ?
C4AA C04M 1.536(19) . ?
C04G C04Q 1.544(14) . ?
C04G C04R 1.535(15) . ?
C04I C02W 1.433(19) . ?
C04K C03S 1.48(4) . ?
C04M C05X 1.544(18) . ?
C04O C054 1.558(19) . ?
C04S C05L 1.476(15) . ?
C04S C06B 1.551(14) . ?
C05A C07D 1.516(16) . ?
C05A C053 1.47(3) . ?
C05C C05P 1.538(18) . ?
C05C C06S 1.59(3) . ?
C05E C05G 1.3900 . ?
C05E C03Q 1.3900 . ?
C05G C04N 1.3900 . ?
C04N C02W 1.3900 . ?
C02W C02S 1.3900 . ?
C02S C03Q 1.3900 . ?
C05I C051 1.470(18) . ?
C05K C05W 1.563(18) . ?
C05P N1 1.32(4) . ?
C05W C064 1.44(2) . ?
C05Y C05Z 1.55(3) . ?
C05Y C083 1.511(14) . ?
C06E C07B 1.3900 . ?
C06E C06C 1.3900 . ?
C07B C07I 1.3900 . ?
C07I C07U 1.3900 . ?
C07U C06P 1.3900 . ?
C07U C085 1.53(3) . ?
C06P C06C 1.3900 . ?
C06H C074 1.3900 . ?
C06H C071 1.3900 . ?
C074 C075 1.3900 . ?
C075 C07Z 1.3900 . ?
C07Z C08T 1.3900 . ?
C08T C071 1.3900 . ?
C06L C07R 1.56(2) . ?
C06L C8 1.538(17) . ?
C06M C06Q 1.52(3) . ?
C06M C056 1.500(19) . ?
C06N C06S 1.548(19) . ?
C06Q C07E 1.54(3) . ?
C06V C07W 1.521(16) . ?
C06V C057 1.54(3) . ?
C06W C07V 1.3900 . ?
C06W C060 1.3900 . ?
C07V C06T 1.3900 . ?
C06T C03Y 1.3900 . ?
C03Y C05O 1.3900 . ?
C05O C060 1.3900 . ?
C06X C17 1.48(3) . ?
C06X C082 1.537(16) . ?
C06Z C061 1.55(2) . ?
C06Z C086 1.50(3) . ?
C07A C077 1.3900 . ?
C07A C06G 1.3900 . ?
C077 C07H 1.3900 . ?
C07H C05Q 1.3900 . ?
C05Q C06K 1.3900 . ?
C05Q C059 1.509(16) . ?
C06K C06G 1.3900 . ?
C7AA C09M 1.539(18) . ?
C07D C09N 1.523(19) . ?
C07Q C08C 1.55(2) . ?
C07W C08B 1.519(16) . ?
C08C C09S 1.525(19) . ?
C08F C09F 1.516(16) . ?
C08F C089 1.506(14) . ?
C08L C087 1.3900 . ?
C08L C070 1.3900 . ?
C087 C08N 1.3900 . ?
C087 C10 1.528(13) . ?
C08N C08K 1.3900 . ?
C08K C07N 1.3900 . ?
C07N C070 1.3900 . ?
C08O C084 1.574(15) . ?
C08P C08S 1.508(17) . ?
C08P C15 1.530(18) . ?
C08Q C08S 1.514(15) . ?
C08Q C08W 1.511(16) . ?
C08X C09Y 1.571(18) . ?
C08X C082 1.571(17) . ?
C08Y C09H 1.532(16) . ?
C08Y C080 1.522(15) . ?
C9AA C09C 1.561(19) . ?
C9AA C096 1.578(18) . ?
C09C C09E 1.539(18) . ?
C09D C098 1.541(17) . ?
C09E C09M 1.530(19) . ?
C09K C09W 1.539(17) . ?
C09K C09X 1.529(17) . ?
C09N C1BA 1.50(2) . ?
C09V C099 1.557(14) . ?
C09W C098 1.519(17) . ?
C19 N30 1.485(19) . ?
C20 C080 1.571(18) . ?
C21 C28 1.531(15) . ?
C039 C04J 1.3900 . ?
C039 C049 1.3900 . ?
C04J C042 1.3900 . ?
C042 C04V 1.3900 . ?
C04V C040 1.3900 . ?
C040 C049 1.3900 . ?
C047 C04L 1.3900 . ?
C047 C03R 1.3900 . ?
C04L C03V 1.3900 . ?
C03V C03C 1.3900 . ?
C03C C038 1.3900 . ?
C038 C03R 1.3900 . ?
C050 C05V 1.3900 . ?
C050 C04E 1.3900 . ?
C05V C05S 1.3900 . ?
C05S C03S 1.3900 . ?
C03S C05T 1.3900 . ?
C05T C04E 1.3900 . ?
C061 C065 1.52(2) . ?
C068 C05D 1.3900 . ?
C068 C04A 1.3900 . ?
C05D C04X 1.3900 . ?
C04X C051 1.3900 . ?
C051 C052 1.3900 . ?
C052 C04A 1.3900 . ?
C70 O31 1.31(3) . ?
C072 C091 1.555(19) . ?
C76 C26 1.527(18) . ?
C079 C084 1.55(3) . ?
C083 C089 1.514(14) . ?
C86 C25 1.531(16) . ?
C86 C118 1.551(17) . ?
P00V O3AA 1.56(2) . ?
P00V O08A 1.51(2) . ?
P00V O08E 1.52(2) . ?
P00V O088 1.44(2) . ?
O01D C05R 1.481(15) . ?
O022 C078 1.453(14) . ?
C05R C06R 1.569(19) . ?
C05R C07C 1.482(18) . ?
C05R C07Y 1.538(19) . ?
C06R C078 1.454(19) . ?
C09L C078 1.53(2) . ?
C29 N2 1.493(16) . ?
C29 C28 1.540(17) . ?
C25 C4 1.585(17) . ?
C1BA C39 1.50(2) . ?
N3AA C37 1.436(19) . ?
C37 N2AA 1.482(18) . ?
C26 C57 1.541(18) . ?
C57 N50 1.483(17) . ?
C118 N104 1.485(13) . ?
N1 C6AA 1.46(3) . ?
C6AA C4 1.507(18) . ?
C6AA C5AA 1.534(19) . ?
N3BA C2BA 1.472(19) . ?
C2BA O23 1.292(17) . ?
C24 C3 1.547(15) . ?
C3 N4 1.486(19) . ?
C3 O21 1.216(17) . ?

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
C03Q S1A S2A 106.1(5) . . ?
C02D S2A S1A 105.7(4) . . ?
C029 S3A S4A 106.3(4) . . ?
C03A S4A S3A 105.3(4) . . ?
C028 S5A S6A 105.0(4) . . ?
C03U S6A S5A 106.1(3) . . ?
C034 S7A S8A 105.1(3) . . ?
C02J S8A S7A 104.5(3) . . ?
C03I S9A S10A 105.9(3) . . ?
C040 S10A S9A 105.6(5) . . ?
C042 S11A S12A 104.1(5) . . ?
C03R S12A S11A 105.9(4) . . ?
C04L S13A S14A 104.5(4) . . ?
C02I S14A S13A 106.4(4) . . ?
C06F S15A S16A 105.1(5) . . ?
C070 S16A S15A 104.4(5) . . ?
C08K S17A S18A 103.9(5) . . ?
C07V S18A S17A 107.4(6) . . ?
C060 S19A S20A 104.7(5) . . ?
C04E S20A S19A 105.9(5) . . ?
C05V S21A S22A 105.6(5) . . ?
C071 S22A S21A 106.5(6) . . ?
C074 S23A S24A 103.8(5) . . ?
C077 S24A S23A 105.7(6) . . ?
C06G S25A S26A 104.5(5) . . ?
C05D S26A S25A 105.2(4) . . ?
C04A S27A S28A 106.6(5) . . ?
C06C S28A S27A 106.9(5) . . ?
C07B S29A S30A 103.4(5) . . ?
C05G S30A S29A 106.3(5) . . ?
C02U N01H C03X 122.0(11) . . ?
C02H N01I C06L 121.8(15) . . ?
C02F N01J C03K 121.7(11) . . ?
C03E N01N C04M 124.1(13) . . ?
C01X N01O C054 125.9(12) . . ?
C02C N01R C04G 120.6(10) . . ?
C05I N01Y C05C 122.1(16) . . ?
C03O N01Z C04S 124.8(13) . . ?
C03W N02E C06X 119.8(14) . . ?
C4AA N02M C05A 118.8(12) . . ?
C044 N02Q C061 118.9(11) . . ?
C059 N03M C07P 128(2) . . ?
C04P N04H C080 120.0(14) . . ?
C084 N04T C2 115.9(13) . . ?
C056 N04W C091 123.2(19) . . ?
C04R N04Y C09D 120.6(14) . . ?
C05L N04Z C08P 126.6(13) . . ?
C10 N08D C0AQ 123(3) . . ?
C07Q N08J C0B6 120(2) . . ?
C0AW N09B C8AA 116.6(19) . . ?
C03Z N021 C05Y 125.0(11) . . ?
C04I N023 C06M 123.5(16) . . ?
C1 N025 C05K 122.0(10) . . ?
C065 N041 C06V 121.0(16) . . ?
C04K N048 C08C 122(3) . . ?
C099 N062 C9AA 120(2) . . ?
C085 N063 C09V 121.0(19) . . ?
C0CA N081 C0AM 126(3) . . ?
C0AB C0A1 C08O 115.1(14) . . ?
N09R C0A2 C08W 110.7(18) . . ?
N08M C0A3 C0AB 115.9(16) . . ?
O06A C0A5 N0B2 124(2) . . ?
O06A C0A5 C09S 132(2) . . ?
N0B2 C0A5 C09S 103.1(18) . . ?
C0AE C0A8 C08B 114(2) . . ?
N09O C0A9 C09Y 106.2(16) . . ?
C09V C0AA C66 133(2) . . ?
C0A1 C0AB C0A3 109.9(15) . . ?
C0AW C0AD C0AJ 115.2(18) . . ?
N1AA C0AE C0A8 108(2) . . ?
C0AD C0AJ C0AT 111.6(17) . . ?
N081 C0AM C2BA 112(2) . . ?
N081 C0AM C24 119(2) . . ?
C2BA C0AM C24 123.9(18) . . ?
C091 C0AP C21 116.4(17) . . ?
C0AV C0AQ N08D 119(3) . . ?
C0AV C0AQ C8AA 108(2) . . ?
C8AA C0AQ N08D 114.2(19) . . ?
C7 C0AT C0AJ 106.5(19) . . ?
C76 C0AU C0B6 113.1(16) . . ?
C0AQ C0AV C64 108(2) . . ?
N09B C0AW C0AD 107.8(18) . . ?
N09B C0AW C0BD 121(2) . . ?
C0BD C0AW C0AD 110(2) . . ?
C0AU C0B6 N08J 110.4(19) . . ?
C70 C0B6 N08J 106(2) . . ?
C70 C0B6 C0AU 128(2) . . ?
O05M C0BA N07F 112(2) . . ?
O05M C0BA C06B 125.6(18) . . ?
N07F C0BA C06B 122.3(17) . . ?
O120 C0BD C0AW 96(3) . . ?
O120 C0BD O24 148(3) . . ?
O24 C0BD C0AW 113(3) . . ?
C1CA C0BH C37 108.3(18) . . ?
O07O C0CA N081 121(2) . . ?
O07O C0CA C07Z 127(4) . . ?
N081 C0CA C07Z 112(3) . . ?
O01B C1 N025 122.0(13) . . ?
O01B C1 C03C 116.0(16) . . ?
N025 C1 C03C 121.7(13) . . ?
O05U C1AA C09D 121(2) . . ?
O093 C1AA O05U 121(2) . . ?
O093 C1AA C09D 118(2) . . ?
C0BH C1CA C07R 110.1(18) . . ?
O00X C01X N01O 118.3(14) . . ?
O00X C01X C02V 120.8(15) . . ?
N01O C01X C02V 120.7(15) . . ?
O01U C2 N04T 124.4(18) . . ?
O01U C2 C07P 138(2) . . ?
N04T C2 C07P 97.2(15) . . ?
C19 C2AA C09H 108.2(13) . . ?
C02D C02B C029 120.0 . . ?
C02B C02D S2A 121.0(8) . . ?
C02B C02D C032 120.0 . . ?
C032 C02D S2A 118.6(8) . . ?
C02D C032 C03D 120.0 . . ?
C032 C03D C044 126.3(11) . . ?
C036 C03D C032 120.0 . . ?
C036 C03D C044 113.0(11) . . ?
C03D C036 C029 120.0 . . ?
C02B C029 S3A 116.1(7) . . ?
C036 C029 S3A 123.9(7) . . ?
C036 C029 C02B 120.0 . . ?
O00Z C02C N01R 122.1(11) . . ?
O00Z C02C C02L 119.3(14) . . ?
N01R C02C C02L 118.6(14) . . ?
O00Y C02F N01J 122.9(13) . . ?
O00Y C02F C030 121.6(13) . . ?
N01J C02F C030 115.5(14) . . ?
O011 C02H N01I 124.0(15) . . ?
O011 C02H C05K 121.5(17) . . ?
N01I C02H C05K 114.3(16) . . ?
C03I C02O C02J 120.0 . . ?
C02O C03I S9A 114.7(4) . . ?
C03J C03I S9A 125.1(4) . . ?
C03J C03I C02O 120.0 . . ?
C03I C03J C030 120.0 . . ?
C03J C030 C02F 114.1(9) . . ?
C03J C030 C02K 120.0 . . ?
C02K C030 C02F 125.8(9) . . ?
C02J C02K C030 120.0 . . ?
C02O C02J S8A 122.1(5) . . ?
C02K C02J S8A 117.5(5) . . ?
C02K C02J C02O 120.0 . . ?
C03A C02R C028 120.0 . . ?
C02R C03A S4A 124.2(7) . . ?
C03T C03A S4A 115.5(7) . . ?
C03T C03A C02R 120.0 . . ?
C031 C03T C03A 120.0 . . ?
C03T C031 C03B 120.0 . . ?
C03T C031 C02U 116.8(11) . . ?
C03B C031 C02U 123.1(11) . . ?
C031 C03B C028 120.0 . . ?
C02R C028 S5A 122.1(7) . . ?
C03B C028 S5A 117.8(7) . . ?
C03B C028 C02R 120.0 . . ?
O016 C02U N01H 122.1(11) . . ?
O016 C02U C031 121.8(13) . . ?
N01H C02U C031 116.1(15) . . ?
C034 C02X C02L 120.0 . . ?
C02X C034 S7A 118.3(5) . . ?
C02N C034 S7A 121.7(5) . . ?
C02N C034 C02X 120.0 . . ?
C03U C02N C034 120.0 . . ?
C02N C03U S6A 125.0(5) . . ?
C02N C03U C035 120.0 . . ?
C035 C03U S6A 114.8(5) . . ?
C02L C035 C03U 120.0 . . ?
C02X C02L C02C 116.8(10) . . ?
C035 C02L C02C 123.1(10) . . ?
C035 C02L C02X 120.0 . . ?
O01L C02Y N02G 119.8(18) . . ?
O01L C02Y C033 128.6(14) . . ?
N02G C02Y C033 111.5(17) . . ?
N045 C02Z C04O 112.0(13) . . ?
O014 C02Z N045 125.7(14) . . ?
O014 C02Z C04O 122.3(14) . . ?
C07P C3AA C09I 110.1(15) . . ?
O012 C03E N01N 117.0(14) . . ?
O012 C03E C039 122.6(13) . . ?
N01N C03E C039 120.4(15) . . ?
O00W C03H N05N 118.2(16) . . ?
O00W C03H C046 123.3(16) . . ?
N05N C03H C046 118.4(16) . . ?
N01J C03K C04P 109.3(10) . . ?
N01J C03K C046 109.7(10) . . ?
C04P C03K C046 111.3(11) . . ?
O013 C03L N058 124.1(13) . . ?
O013 C03L C04Q 120.1(14) . . ?
N058 C03L C04Q 115.4(14) . . ?
C06F C03N C02I 120.0 . . ?
C03N C06F S15A 115.8(9) . . ?
C04B C06F S15A 124.2(9) . . ?
C04B C06F C03N 120.0 . . ?
C02V C04B C06F 120.0 . . ?
C04B C02V C01X 117.2(12) . . ?
C04B C02V C037 120.0 . . ?
C037 C02V C01X 122.0(12) . . ?
C02V C037 C02I 120.0 . . ?
C03N C02I S14A 124.1(9) . . ?
C037 C02I S14A 115.8(9) . . ?
C037 C02I C03N 120.0 . . ?
O015 C03O N01Z 121.5(16) . . ?
O015 C03O C03Y 119.0(16) . . ?
N01Z C03O C03Y 119.5(16) . . ?
O01S C03P N02A 126.5(14) . . ?
O01S C03P C05X 118.0(15) . . ?
N02A C03P C05X 115.4(13) . . ?
O019 C03W N02E 122.7(16) . . ?
O019 C03W C054 116.6(17) . . ?
N02E C03W C054 120.7(18) . . ?
N01H C03X C03Z 114.0(10) . . ?
N01H C03X C033 110.9(11) . . ?
C033 C03X C03Z 107.7(10) . . ?
O01C C03Z N021 122.8(14) . . ?
O01C C03Z C03X 119.0(12) . . ?
N021 C03Z C03X 118.0(12) . . ?
O01T C4AA N02M 125.4(13) . . ?
O01T C4AA C04M 118.5(12) . . ?
N02M C4AA C04M 116.1(13) . . ?
N01R C04G C04Q 108.2(10) . . ?
N01R C04G C04R 112.4(10) . . ?
C04R C04G C04Q 109.6(10) . . ?
O01A C04I N023 118.5(16) . . ?
O01A C04I C02W 120.8(14) . . ?
N023 C04I C02W 120.3(15) . . ?
O01P C04K N048 122(4) . . ?
O01P C04K C03S 125(4) . . ?
N048 C04K C03S 113(4) . . ?
N01N C04M C4AA 113.2(10) . . ?
N01N C04M C05X 111.0(11) . . ?
C05X C04M C4AA 110.0(11) . . ?
C02Z C04O C054 110.6(11) . . ?
O017 C04P N04H 121.6(16) . . ?
O017 C04P C03K 126.7(12) . . ?
N04H C04P C03K 111.7(16) . . ?
C03L C04Q C04G 109.9(10) . . ?
O01F C04R N04Y 122.6(12) . . ?
O01F C04R C04G 124.8(14) . . ?
N04Y C04R C04G 112.7(14) . . ?
N01Z C04S C05L 110.6(12) . . ?
N01Z C04S C06B 115.7(12) . . ?
C05L C04S C06B 105.9(11) . . ?
N02M C05A C07D 111.9(13) . . ?
C053 C05A N02M 114.3(14) . . ?
C053 C05A C07D 114.2(15) . . ?
N01Y C05C C05P 107.4(19) . . ?
N01Y C05C C06S 110.1(17) . . ?
C05P C05C C06S 108.3(19) . . ?
C05G C05E C03Q 120.0 . . ?
C05E C05G S30A 122.5(10) . . ?
C04N C05G S30A 117.3(10) . . ?
C04N C05G C05E 120.0 . . ?
C05G C04N C02W 120.0 . . ?
C04N C02W C04I 121.4(13) . . ?
C04N C02W C02S 120.0 . . ?
C02S C02W C04I 118.6(13) . . ?
C03Q C02S C02W 120.0 . . ?
C05E C03Q S1A 120.1(10) . . ?
C02S C03Q S1A 119.8(10) . . ?
C02S C03Q C05E 120.0 . . ?
O01M C05I N01Y 116.8(15) . . ?
O01M C05I C051 125.6(12) . . ?
N01Y C05I C051 117.5(15) . . ?
N025 C05K C02H 113.3(13) . . ?
N025 C05K C05W 106.9(12) . . ?
C02H C05K C05W 111.4(11) . . ?
O01G C05L N04Z 114.9(14) . . ?
O01G C05L C04S 124.5(15) . . ?
N04Z C05L C04S 120.5(13) . . ?
O026 C05P C05C 124(2) . . ?
O026 C05P N1 120(2) . . ?
N1 C05P C05C 116(2) . . ?
C064 C05W C05K 114.0(13) . . ?
C03P C05X C04M 111.6(11) . . ?
N021 C05Y C05Z 113.0(14) . . ?
N021 C05Y C083 117.0(12) . . ?
C083 C05Y C05Z 110.4(14) . . ?
O02P C05Z C05Y 122(2) . . ?
O066 C05Z O02P 122(2) . . ?
O066 C05Z C05Y 116.2(18) . . ?
C0BA C06B C04S 109.7(12) . . ?
C07B C06E C06C 120.0 . . ?
C06E C07B S29A 124.9(11) . . ?
C06E C07B C07I 120.0 . . ?
C07I C07B S29A 115.1(11) . . ?
C07B C07I C07U 120.0 . . ?
C07I C07U C085 129.9(16) . . ?
C06P C07U C07I 120.0 . . ?
C06P C07U C085 110.0(16) . . ?
C07U C06P C06C 120.0 . . ?
C06E C06C S28A 120.9(11) . . ?
C06P C06C S28A 119.1(11) . . ?
C06P C06C C06E 120.0 . . ?
C074 C06H C071 120.0 . . ?
C06H C074 S23A 125.0(11) . . ?
C075 C074 S23A 114.9(11) . . ?
C075 C074 C06H 120.0 . . ?
C07Z C075 C074 120.0 . . ?
C075 C07Z C0CA 126.1(19) . . ?
C075 C07Z C08T 120.0 . . ?
C08T C07Z C0CA 113.9(19) . . ?
C071 C08T C07Z 120.0 . . ?
C06H C071 S22A 122.6(12) . . ?
C08T C071 S22A 117.4(12) . . ?
C08T C071 C06H 120.0 . . ?
N01I C06L C07R 111.9(16) . . ?
N01I C06L C8 111.4(15) . . ?
C8 C06L C07R 110.4(15) . . ?
N023 C06M C06Q 114(2) . . ?
N023 C06M C056 106.9(19) . . ?
C056 C06M C06Q 104(2) . . ?
O01W C06N N05F 126(3) . . ?
O01W C06N C06S 130(3) . . ?
N05F C06N C06S 104(2) . . ?
C06M C06Q C07E 108.1(16) . . ?
C06N C06S C05C 107.9(19) . . ?
N041 C06V C07W 110.8(14) . . ?
N041 C06V C057 107.7(16) . . ?
C07W C06V C057 113.9(13) . . ?
C07V C06W C060 120.0 . . ?
C06W C07V S18A 120.9(10) . . ?
C06W C07V C06T 120.0 . . ?
C06T C07V S18A 118.9(10) . . ?
C03Y C06T C07V 120.0 . . ?
C06T C03Y C03O 119.0(13) . . ?
C06T C03Y C05O 120.0 . . ?
C05O C03Y C03O 121.0(13) . . ?
C03Y C05O C060 120.0 . . ?
C06W C060 S19A 125.1(10) . . ?
C05O C060 S19A 114.9(9) . . ?
C05O C060 C06W 120.0 . . ?
N02E C06X C17 110.0(15) . . ?
N02E C06X C082 111.5(15) . . ?
C17 C06X C082 112.0(15) . . ?
C086 C06Z C061 109.2(14) . . ?
N0A4 C7 C0AT 108(2) . . ?
C077 C07A C06G 120.0 . . ?
C07A C077 S24A 123.8(11) . . ?
C07H C077 S24A 116.2(11) . . ?
C07H C077 C07A 120.0 . . ?
C077 C07H C05Q 120.0 . . ?
C07H C05Q C06K 120.0 . . ?
C07H C05Q C059 124.4(15) . . ?
C06K C05Q C059 115.5(15) . . ?
C06G C06K C05Q 120.0 . . ?
C07A C06G S25A 121.0(11) . . ?
C06K C06G S25A 118.8(11) . . ?
C06K C06G C07A 120.0 . . ?
N18 C7AA C09M 103.7(18) . . ?
C05A C07D C09N 115.2(18) . . ?
O06O C07E N06D 123(2) . . ?
O06O C07E C06Q 126(2) . . ?
N06D C07E C06Q 111.4(19) . . ?
N03M C07P C2 102.9(12) . . ?
N03M C07P C3AA 114.6(16) . . ?
C3AA C07P C2 113.6(15) . . ?
O043 C07Q N08J 126(3) . . ?
O043 C07Q C08C 132(3) . . ?
N08J C07Q C08C 102(2) . . ?
C1CA C07R C06L 112(2) . . ?
C08B C07W C06V 110.2(14) . . ?
O03F C8 C06L 113.5(17) . . ?
O05B C8 O03F 122.9(18) . . ?
O05B C8 C06L 123(2) . . ?
C07W C08B C0A8 105.5(16) . . ?
N048 C08C C07Q 103(2) . . ?
C09S C08C N048 118(2) . . ?
C09S C08C C07Q 108(2) . . ?
C089 C08F C09F 116.5(14) . . ?
C087 C08L C070 120.0 . . ?
C08L C087 C10 117.3(11) . . ?
C08N C087 C08L 120.0 . . ?
C08N C087 C10 122.7(11) . . ?
C087 C08N C08K 120.0 . . ?
C08N C08K S17A 119.0(10) . . ?
C07N C08K S17A 120.8(10) . . ?
C07N C08K C08N 120.0 . . ?
C08K C07N C070 120.0 . . ?
C08L C070 S16A 112.9(10) . . ?
C07N C070 S16A 126.8(10) . . ?
C07N C070 C08L 120.0 . . ?
C0A1 C08O C084 110.1(13) . . ?
N04Z C08P C08S 112.5(14) . . ?
N04Z C08P C15 109.4(17) . . ?
C08S C08P C15 113.8(15) . . ?
C08W C08Q C08S 113.6(14) . . ?
C08P C08S C08Q 115.6(13) . . ?
C08Q C08W C0A2 111.7(15) . . ?
C09Y C08X C082 104.2(16) . . ?
C080 C08Y C09H 112.8(13) . . ?
N062 C9AA C09C 114.5(19) . . ?
N062 C9AA C096 105(2) . . ?
C09C C9AA C096 112.9(17) . . ?
C09E C09C C9AA 107.9(18) . . ?
N04Y C09D C1AA 106.8(17) . . ?
N04Y C09D C098 105.3(15) . . ?
C098 C09D C1AA 104.2(15) . . ?
C09M C09E C09C 105.9(19) . . ?
N095 C09F C08F 111.0(16) . . ?
C08Y C09H C2AA 110.3(13) . . ?
O08V C09I N86 117.5(17) . . ?
O08V C09I C3AA 128.9(19) . . ?
N86 C09I C3AA 112.8(16) . . ?
C09X C09K C09W 113.8(16) . . ?
C09E C09M C7AA 104.3(19) . . ?
C1BA C09N C07D 111(2) . . ?
C0A5 C09S C08C 107(2) . . ?
N063 C09V C0AA 114.9(18) . . ?
N063 C09V C099 116.2(19) . . ?
C099 C09V C0AA 110(2) . . ?
C098 C09W C09K 113.4(16) . . ?
N07G C09X C09K 110.2(13) . . ?
C0A9 C09Y C08X 109.3(18) . . ?
O07L C10 N08D 123.2(19) . . ?
O07L C10 C087 121(3) . . ?
N08D C10 C087 115(2) . . ?
O08G C15 O09P 135(2) . . ?
O08G C15 C08P 115(2) . . ?
O09P C15 C08P 109.3(19) . . ?
O04D C17 O073 121(2) . . ?
O04D C17 C06X 122(2) . . ?
O073 C17 C06X 117(2) . . ?
N0AA C19 C2AA 113(2) . . ?
N0AA C19 N30 128(2) . . ?
N30 C19 C2AA 116(2) . . ?
O076 C20 O092 123(2) . . ?
O076 C20 C080 122(3) . . ?
O092 C20 C080 114(3) . . ?
C28 C21 C0AP 108.6(15) . . ?
C03X C033 C02Y 111.4(11) . . ?
C04J C039 C03E 122.1(12) . . ?
C04J C039 C049 120.0 . . ?
C049 C039 C03E 117.9(12) . . ?
C039 C04J C042 120.0 . . ?
C04J C042 S11A 116.7(10) . . ?
C04V C042 S11A 123.2(10) . . ?
C04V C042 C04J 120.0 . . ?
C042 C04V C040 120.0 . . ?
C04V C040 S10A 121.5(10) . . ?
C04V C040 C049 120.0 . . ?
C049 C040 S10A 118.3(10) . . ?
C040 C049 C039 120.0 . . ?
O018 C044 N02Q 120.1(12) . . ?
O018 C044 C03D 124.7(12) . . ?
N02Q C044 C03D 115.1(13) . . ?
C03H C046 C03K 112.2(12) . . ?
C04L C047 C03R 120.0 . . ?
C047 C04L S13A 122.3(8) . . ?
C03V C04L S13A 117.2(8) . . ?
C03V C04L C047 120.0 . . ?
C04L C03V C03C 120.0 . . ?
C03V C03C C1 119.5(12) . . ?
C038 C03C C1 120.4(12) . . ?
C038 C03C C03V 120.0 . . ?
C03C C038 C03R 120.0 . . ?
C047 C03R S12A 123.2(8) . . ?
C038 C03R S12A 116.7(8) . . ?
C038 C03R C047 120.0 . . ?
C05V C050 C04E 120.0 . . ?
C050 C05V S21A 116.1(10) . . ?
C05S C05V S21A 123.9(10) . . ?
C05S C05V C050 120.0 . . ?
C05V C05S C03S 120.0 . . ?
C05S C03S C04K 113(2) . . ?
C05T C03S C04K 127(2) . . ?
C05T C03S C05S 120.0 . . ?
C03S C05T C04E 120.0 . . ?
C050 C04E S20A 123.9(10) . . ?
C05T C04E S20A 115.1(10) . . ?
C05T C04E C050 120.0 . . ?
O01Q C053 C05A 115(2) . . ?
O027 C053 O01Q 121(2) . . ?
O027 C053 C05A 124.2(18) . . ?
N01O C054 C03W 109.3(11) . . ?
N01O C054 C04O 110.5(12) . . ?
C04O C054 C03W 109.4(11) . . ?
O01V C056 N04W 115(2) . . ?
O01V C056 C06M 126(2) . . ?
N04W C056 C06M 120(2) . . ?
O02T C057 C06V 115(2) . . ?
O03G C057 O02T 121(2) . . ?
O03G C057 C06V 123(2) . . ?
O024 C059 N03M 118.8(18) . . ?
O024 C059 C05Q 122.1(17) . . ?
N03M C059 C05Q 119(2) . . ?
N02Q C061 C06Z 110.0(12) . . ?
N02Q C061 C065 108.3(11) . . ?
C065 C061 C06Z 105.4(13) . . ?
O09U C64 N0AK 116(2) . . ?
O09U C64 C0AV 136(3) . . ?
N0AK C64 C0AV 108(2) . . ?
O020 C064 N06U 116(2) . . ?
O020 C064 C05W 124.0(17) . . ?
N06U C064 C05W 120.1(17) . . ?
O01K C065 N041 117.4(17) . . ?
O01K C065 C061 121.7(16) . . ?
N041 C065 C061 119.8(15) . . ?
O8AA C66 N0AL 114(2) . . ?
O8AA C66 C0AA 137(3) . . ?
N0AL C66 C0AA 109(2) . . ?
C05D C068 C04A 120.0 . . ?
C068 C05D S26A 120.5(10) . . ?
C068 C05D C04X 120.0 . . ?
C04X C05D S26A 119.3(10) . . ?
C051 C04X C05D 120.0 . . ?
C04X C051 C05I 123.3(12) . . ?
C04X C051 C052 120.0 . . ?
C052 C051 C05I 116.4(12) . . ?
C04A C052 C051 120.0 . . ?
C068 C04A S27A 116.2(10) . . ?
C052 C04A S27A 123.7(10) . . ?
C052 C04A C068 120.0 . . ?
O90 C70 C0B6 127(3) . . ?
O90 C70 O31 121(2) . . ?
O31 C70 C0B6 112(2) . . ?
O067 C072 O069 116(2) . . ?
O067 C072 C091 118(3) . . ?
O069 C072 C091 126(3) . . ?
C0AU C76 C26 110.4(16) . . ?
O04U C079 O07M 123(2) . . ?
O04U C079 C084 130.6(19) . . ?
O07M C079 C084 106(2) . . ?
N04H C080 C08Y 111.9(15) . . ?
N04H C080 C20 116.2(17) . . ?
C08Y C080 C20 108.7(14) . . ?
C06X C082 C08X 114.0(16) . . ?
C05Y C083 C089 114.8(13) . . ?
N04T C084 C08O 109.3(14) . . ?
N04T C084 C079 109.6(15) . . ?
C079 C084 C08O 112.0(14) . . ?
O04C C085 N063 122(2) . . ?
O04C C085 C07U 130(2) . . ?
N063 C085 C07U 108(2) . . ?
O04F C086 N0A7 119(2) . . ?
O04F C086 C06Z 128(2) . . ?
N0A7 C086 C06Z 113.3(18) . . ?
C25 C86 C118 111.4(14) . . ?
C08F C089 C083 113.4(14) . . ?
N04W C091 C0AP 115.1(19) . . ?
N04W C091 C072 112(2) . . ?
C0AP C091 C072 107.1(18) . . ?
O06J C096 O07T 123(2) . . ?
O06J C096 C9AA 124(2) . . ?
O07T C096 C9AA 112(2) . . ?
C09W C098 C09D 118.2(16) . . ?
O09G C099 N062 125(2) . . ?
O09G C099 C09V 126(2) . . ?
N062 C099 C09V 109(2) . . ?
O08A P00V O3AA 113.0(12) . . ?
O08A P00V O08E 106.4(11) . . ?
O08E P00V O3AA 110.7(11) . . ?
O088 P00V O3AA 108.9(10) . . ?
O088 P00V O08A 110.4(11) . . ?
O088 P00V O08E 107.3(13) . . ?
O01D C05R C06R 106.3(10) . . ?
O01D C05R C07C 105.8(11) . . ?
O01D C05R C07Y 108.8(12) . . ?
C07C C05R C06R 112.0(12) . . ?
C07C C05R C07Y 110.6(11) . . ?
C07Y C05R C06R 112.8(11) . . ?
C078 C06R C05R 120.8(12) . . ?
O022 C078 C06R 107.9(12) . . ?
O022 C078 C09L 103.8(15) . . ?
C06R C078 C09L 115.5(12) . . ?
N2 C29 C28 110.6(14) . . ?
C21 C28 C29 111.5(15) . . ?
C86 C25 C4 135.5(18) . . ?
C39 C1BA C09N 115(2) . . ?
N34 C39 C1BA 96.0(19) . . ?
N3AA C37 C0BH 113.8(18) . . ?
N3AA C37 N2AA 100.1(19) . . ?
N2AA C37 C0BH 146(2) . . ?
C76 C26 C57 109.5(15) . . ?
N50 C57 C26 113.1(17) . . ?
N104 C118 C86 114.1(15) . . ?
C05P N1 C6AA 121(2) . . ?
N1 C6AA C4 112(2) . . ?
N1 C6AA C5AA 109.1(19) . . ?
C4 C6AA C5AA 104(2) . . ?
C6AA C4 C25 108.2(19) . . ?
O05J C5AA O06Y 118(2) . . ?
O05J C5AA C6AA 125(3) . . ?
O06Y C5AA C6AA 117(2) . . ?
N3BA C2BA C0AM 132(2) . . ?
O23 C2BA C0AM 122(2) . . ?
O23 C2BA N3BA 106.8(17) . . ?
C3 C24 C0AM 107.5(15) . . ?
N4 C3 C24 119(2) . . ?
O21 C3 C24 130(2) . . ?
O21 C3 N4 111.1(18) . . ?
N09B C8AA C0AQ 119(2) . . ?
O0AF C8AA N09B 116(2) . . ?
O0AF C8AA C0AQ 124(2) . . ?

_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 -0.590 -0.686 0.000 8654.6 3295.0 ?
2 0.367 0.292 0.459 7.4 0.0 ?
3 0.446 0.383 0.393 25.5 0.0 ?
4 0.554 0.617 0.607 25.5 0.0 ?
5 0.633 0.708 0.541 7.4 0.0 ?


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