#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:18:39 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574296
loop_
_publ_author_name
'Liu, Jian'
'Wang, Ruohan'
'Li, Longyu'
'Zhao, Wenkai'
'Suo, Zhaochen'
'Shi, Wendi'
'Long, Guankui'
'Yao, Zhaoyang'
'Wan, Xiangjian'
'Chen, Yongsheng'
_publ_section_title
;
 Fine-tuning central extended unit symmetry via atom-level asymmetric
 molecular design enables efficient binary organic solar cells
;
_journal_issue                   9
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              4470
_journal_page_last               4479
_journal_paper_doi               10.1039/D4EE06155A
_journal_volume                  18
_journal_year                    2025
_chemical_formula_moiety         'C127 H156 Br F4 N9 O2 S4'
_chemical_formula_sum            'C127 H156 Br F4 N9 O2 S4'
_chemical_formula_weight         2124.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-03 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.767(8)
_cell_angle_beta                 108.463(9)
_cell_angle_gamma                91.368(8)
_cell_formula_units_Z            2
_cell_length_a                   17.430(5)
_cell_length_b                   18.929(5)
_cell_length_c                   19.665(5)
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      49.11
_cell_measurement_theta_min      3.13
_cell_volume                     5912(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.1682
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57113
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         2.144
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.6783.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         20251
_refine_ls_number_restraints     1169
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.2932
_refine_ls_R_factor_gt           0.1554
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3485
_refine_ls_wR_factor_ref         0.4025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6093
_reflns_number_total             20251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ee06155a2.cif
_cod_data_source_block           240517lulgpz143782_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574295--1574296.cif.
;
_cod_database_code               1574296
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Shared sites
{C127, N01X}
{N9, C00Q}
2. Restrained distances
 C80-C79 = C78-C79 = C77-C78 = C77-C76 = C75-C76 = C75-C74 = C74-C73 = C73-C72
 = C71-C72 = C71-C70 = C69-C70 = C69-C68 = C81-C68 = C82-C81 = C83-C82 = C84-
 C83 = C84-C85 = C85-C86 = C87-C86 = C87-C88 = C89-C88 = C90-C89
 1.5 with sigma of 0.01
 C64-C63 = C62-C63 = C62-C61 = C60-C61 = C60-C59 = C59-C58 = C58-C57 = C57-C56
 = C56-C55 = C55-C54 = C54-C13
 1.5 with sigma of 0.01
 C113-C114 = C113-C112 = C111-C112 = C111-C110 = C110-C109 = C108-C109 = C108-
 C107 = C106-C107 = C106-C105 = C104-C105 = C104-C103 = C103-C92
 1.5 with sigma of 0.01
 C101-C102 = C101-C100 = C100-C99 = C98-C99 = C98-C97 = C96-C97 = C96-C95 =
 C94-C93 = C93-C92
 1.5 with sigma of 0.01
 C94-C95
 1.5 with sigma of 0.01
 C41-C26 = C42-C41 = C43-C42 = C44-C43 = C45-C44 = C46-C45 = C47-C46 = C48-C47
 = C48-C49 = C49-C50 = C51-C50
 1.5 with sigma of 0.01
 C62-C64
 2.5 with sigma of 0.01
 C78-C80
 2.5 with sigma of 0.01
 C60-C62
 2.5 with sigma of 0.01
 C88-C90
 2.5 with sigma of 0.01
 C76-C78
 2.5 with sigma of 0.01
 C109-C107
 2.5 with sigma of 0.01
 C100-C102
 2.5 with sigma of 0.01
 C111-C109
 2.5 with sigma of 0.01
 C105-C103
 2.5 with sigma of 0.01
 C107-C105
 2.5 with sigma of 0.01
 C98-C100
 2.5 with sigma of 0.01
 C113-C111
 2.5 with sigma of 0.01
 C99-C97
 2.5 with sigma of 0.01
 C110-C112
 2.5 with sigma of 0.01
 C101-C99
 2.5 with sigma of 0.01
 C108-C110
 2.5 with sigma of 0.01
 C97-C95
 2.5 with sigma of 0.01
 C106-C108
 2.5 with sigma of 0.01
 C94-C96
 2.5 with sigma of 0.01
 C104-C106
 2.5 with sigma of 0.01
 C95-C93
 2.5 with sigma of 0.01
 C94-C104
 2.5 with sigma of 0.01
 C92-C94
 2.5 with sigma of 0.01
 C96-C98
 2.5 with sigma of 0.01
 C112-C114
 2.5 with sigma of 0.01
 C68-C82
 2.5 with sigma of 0.01
 C84-C86
 2.5 with sigma of 0.01
 C79-C77
 2.5 with sigma of 0.01
 C82-C84
 2.5 with sigma of 0.01
 C77-C75
 2.5 with sigma of 0.01
 C86-C88
 2.5 with sigma of 0.01
 C74-C76
 2.5 with sigma of 0.01
 C81-C83
 2.5 with sigma of 0.01
 C72-C74
 2.5 with sigma of 0.01
 C83-C85
 2.5 with sigma of 0.01
 C73-C71
 2.5 with sigma of 0.01
 C85-C87
 2.5 with sigma of 0.01
 C70-C72
 2.5 with sigma of 0.01
 C87-C89
 2.5 with sigma of 0.01
 C71-C69
 2.5 with sigma of 0.01
 C75-C73
 2.5 with sigma of 0.01
 C68-C70
 2.5 with sigma of 0.01
 C81-C69
 2.5 with sigma of 0.01
 C44-C42
 2.5 with sigma of 0.01
 C49-C51
 2.5 with sigma of 0.01
 C42-C26
 2.5 with sigma of 0.01
 C50-C48
 2.5 with sigma of 0.01
 C43-C45
 2.5 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.01
 C43-C41
 2.5 with sigma of 0.01
 C48-C46
 2.5 with sigma of 0.01
 C45-C47
 2.5 with sigma of 0.01
 C46-C44
 2.5 with sigma of 0.01
 C61-C59
 2.5 with sigma of 0.01
 C58-C56
 2.5 with sigma of 0.01
 C54-C56
 2.5 with sigma of 0.01
 C59-C57
 2.5 with sigma of 0.01
 C57-C55
 2.5 with sigma of 0.01
 C60-C58
 2.5 with sigma of 0.01
 C63-C61
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C44 \\sim C45 \\sim C46: within 2A with sigma of 0.007 and sigma for terminal
atoms of 0.014 within 2A
C57 \\sim C58: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C68 \\sim C81: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C73 \\sim C74 \\sim C75: within 2A with sigma of 0.007 and sigma for terminal
atoms of 0.014 within 2A
C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.007 and sigma for
terminal atoms of 0.014 within 2A
C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of 0.007 and sigma for
terminal atoms of 0.014 within 2A
C104 \\sim C105: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
Uanis(C127) = Uanis(N01X)
Uanis(N9) = Uanis(C00Q)
4. Others
 Sof(Br1A)=Sof(H126)=Sof(N01X)=Sof(C00Q)=Sof(H00Q)=1-FVAR(1)
 Sof(Br1)=Sof(N9)=Sof(H123)=Sof(C127)=Sof(H127)=FVAR(1)
 Fixed Z: C78(0.865201) C62(0.79515)
5.a Riding coordinates:
 C103(H10A,H10B), C94(H94A,H94B), C90(H90A,H90B,H90C), C64(H64A,H64B,H64C)
5.b Ternary CH refined with riding coordinates:
 C92(H92), C68(H68)
5.c Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C67(H67A,H67B), C42(H42A,H42B), C54(H54A,H54B), C91(H91A,
 H91B), C93(H93A,H93B), C55(H55A,H55B), C70(H70A,H70B), C56(H56A,H56B),
 C69(H69A,H69B), C81(H81A,H81B), C43(H43A,H43B), C105(H10C,H10D), C72(H72A,
 H72B), C104(H10E,H10F), C71(H71A,H71B), C95(H95A,H95B), C44(H44A,H44B),
 C57(H57A,H57B), C73(H73A,H73B), C107(H10G,H10H), C82(H82A,H82B), C109(H10I,
 H10J), C106(H10K,H10L), C83(H83A,H83B), C99(H99A,H99B), C108(H10M,H10N),
 C45(H45A,H45B), C48(H48A,H48B), C74(H74A,H74B), C61(H61A,H61B), C75(H75A,H75B),
  C60(H60A,H60B), C78(H78A,H78B), C110(H11A,H11B), C111(H11C,H11D), C113(H11E,
 H11F), C96(H96A,H96B), C112(H11J,H11K), C97(H97A,H97B), C98(H98A,H98B),
 C101(H10O,H10P), C100(H10Q,H10R), C79(H79A,H79B), C84(H84A,H84B), C77(H77A,
 H77B), C87(H87A,H87B), C86(H86A,H86B), C88(H88A,H88B), C89(H89A,H89B),
 C85(H85A,H85B), C76(H76A,H76B), C50(H50A,H50B), C46(H46A,H46B), C47(H47A,H47B),
  C49(H49A,H49B), C58(H58A,H58B), C63(H63A,H63B), C59(H59A,H59B), C62(H62A,H62B)
5.d Aromatic/amide H refined with riding coordinates:
 C65(H65), C2(H2), C11(H11), C33(H33), C36(H36), C125(H125), C124(H124),
 C123(H123), C127(H127), C28(H28), C126(H126), C121(H121), C122(H122),
 C00Q(H00Q)
5.e Fitted hexagon refined as free rotating group:
 C4(C65,C66,C1,C2,C3), C33(C32,C31,C36,C35,C34)
5.f Idealised Me refined as rotating group:
 C114(H11G,H11H,H11I), C102(H10S,H10T,H10U), C80(H80A,H80B,H80C), C51(H51A,
 H51B,H51C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.96477(8) 0.23050(10) 0.69534(10) 0.1917(7) Uani 0.7469(18) 1 d . U P A
1
S1 S 0.26808(11) 0.51866(12) 0.95171(10) 0.1101(6) Uani 1 1 d . U . . .
S4 S 0.44884(11) 0.66256(12) 0.54509(10) 0.1179(7) Uani 1 1 d . U . . .
S3 S 0.61289(11) 0.51406(12) 0.61269(11) 0.1194(7) Uani 1 1 d . U . . .
S2 S 0.46704(11) 0.39807(12) 0.94492(11) 0.1164(7) Uani 1 1 d . U . . .
N3 N 0.3853(3) 0.5323(3) 0.8276(3) 0.1113(16) Uani 1 1 d . U . . .
F3 F 0.2176(3) 0.9354(3) 0.3174(3) 0.170(2) Uani 1 1 d . U . . .
N6 N 0.6455(3) 0.4193(3) 0.7395(3) 0.1083(17) Uani 1 1 d . U . . .
F2 F -0.1097(3) 0.6769(3) 1.0652(3) 0.189(2) Uani 1 1 d . U . . .
Br1A Br 0.8466(3) 0.1443(3) 0.9888(3) 0.183(2) Uani 0.2531(18) 1 d . U P A 2
O1 O 0.1349(3) 0.5664(3) 0.9831(3) 0.1258(17) Uani 1 1 d . U . . .
N5 N 0.5987(3) 0.3869(3) 0.8547(3) 0.1087(17) Uani 1 1 d . U . . .
O2 O 0.3724(3) 0.7575(3) 0.4733(3) 0.1348(18) Uani 1 1 d . U . . .
F4 F 0.2977(4) 0.9310(3) 0.2219(3) 0.177(2) Uani 1 1 d . U . . .
F1 F -0.1038(3) 0.6168(3) 1.1742(3) 0.208(2) Uani 1 1 d . U . . .
N4 N 0.4467(3) 0.5824(3) 0.6969(3) 0.1105(16) Uani 1 1 d . U . . .
C52 C 0.5833(4) 0.4507(4) 0.7594(4) 0.1053(19) Uani 1 1 d . U . . .
C9 C 0.2273(5) 0.4127(5) 1.1976(4) 0.137(3) Uani 1 1 d . U . . .
N7 N 0.6316(4) 0.6532(4) 0.3254(4) 0.151(3) Uani 1 1 d . U . . .
C19 C 0.4486(4) 0.5141(4) 0.7980(4) 0.1064(19) Uani 1 1 d . U . . .
C6 C 0.1718(4) 0.4987(4) 1.0763(4) 0.111(2) Uani 1 1 d . U . . .
C26 C 0.5725(3) 0.6038(4) 0.5108(4) 0.123(2) Uani 1 1 d D U . . .
C4 C 0.0643(2) 0.5736(2) 1.0666(2) 0.126(2) Uani 1 1 d G U . . .
C65 C 0.0053(3) 0.6194(3) 1.0457(3) 0.140(2) Uani 1 1 d G U . . .
H65 H 0.003432 0.640236 1.006205 0.168 Uiso 1 1 calc R U . . .
C66 C -0.0510(3) 0.6346(3) 1.0827(3) 0.157(3) Uani 1 1 d G U . . .
C1 C -0.0482(3) 0.6040(3) 1.1405(3) 0.159(3) Uani 1 1 d G U . . .
C2 C 0.0108(3) 0.5583(3) 1.1614(3) 0.144(2) Uani 1 1 d G U . . .
H2 H 0.012690 0.537405 1.200933 0.173 Uiso 1 1 calc R U . . .
C3 C 0.0671(3) 0.5431(3) 1.1244(3) 0.129(2) Uani 1 1 d G U . . .
C16 C 0.3897(4) 0.4914(4) 0.8787(4) 0.1080(19) Uani 1 1 d . U . . .
C18 C 0.4932(4) 0.4641(4) 0.8324(4) 0.1029(18) Uani 1 1 d . U . . .
N9 N 0.8161(4) 0.2325(4) 0.8913(4) 0.1323(19) Uani 0.7469(18) 1 d . U P A 1
C15 C 0.3469(4) 0.4848(4) 0.9271(4) 0.1022(18) Uani 1 1 d . U . . .
C11 C 0.2366(4) 0.4659(4) 1.0642(3) 0.106(2) Uani 1 1 d . U . . .
H11 H 0.256651 0.436083 1.096738 0.127 Uiso 1 1 calc R U . . .
C25 C 0.5611(4) 0.5773(4) 0.5669(4) 0.116(2) Uani 1 1 d . U . . .
C14 C 0.3828(4) 0.4348(4) 0.9663(4) 0.1097(19) Uani 1 1 d . U . . .
N2 N 0.2753(4) 0.3749(5) 1.1987(4) 0.157(3) Uani 1 1 d . U . . .
C41 C 0.6384(3) 0.5828(4) 0.4779(3) 0.142(2) Uani 1 1 d D U . . .
H41A H 0.657172 0.536492 0.488358 0.170 Uiso 1 1 calc R U . . .
H41B H 0.615736 0.573610 0.423076 0.170 Uiso 1 1 calc R U . . .
C53 C 0.5600(4) 0.4331(4) 0.8171(4) 0.1059(19) Uani 1 1 d . U . . .
C92 C 0.4493(4) 0.6960(3) 0.7818(5) 0.156(2) Uani 1 1 d D U . . .
H92 H 0.451645 0.670294 0.820860 0.187 Uiso 1 1 calc R U . . .
C67 C 0.3165(4) 0.5730(4) 0.8084(4) 0.124(2) Uani 1 1 d . U . . .
H67A H 0.335493 0.617260 0.797566 0.149 Uiso 1 1 calc R U . . .
H67B H 0.300524 0.590357 0.853424 0.149 Uiso 1 1 calc R U . . .
C5 C 0.1259(4) 0.5486(4) 1.0362(4) 0.116(2) Uani 1 1 d . U . . .
C115 C 0.6618(4) 0.3577(4) 0.8333(4) 0.109(2) Uani 1 1 d . U . . .
C27 C 0.5139(4) 0.6510(4) 0.4911(4) 0.118(2) Uani 1 1 d . U . . .
C21 C 0.5390(4) 0.5006(4) 0.7239(4) 0.1069(19) Uani 1 1 d . U . . .
C12 C 0.2812(4) 0.4647(4) 1.0165(4) 0.1072(19) Uani 1 1 d . U . . .
C22 C 0.5488(4) 0.5263(4) 0.6658(4) 0.1083(19) Uani 1 1 d . U . . .
C116 C 0.6838(4) 0.3742(4) 0.7763(4) 0.108(2) Uani 1 1 d . U . . .
C13 C 0.3445(4) 0.4220(4) 1.0155(3) 0.1092(19) Uani 1 1 d D U . . .
C42 C 0.7095(3) 0.6406(5) 0.5082(3) 0.191(3) Uani 1 1 d D U . . .
H42A H 0.690834 0.686137 0.495608 0.229 Uiso 1 1 calc R U . . .
H42B H 0.749699 0.624295 0.483139 0.229 Uiso 1 1 calc R U . . .
C24 C 0.4986(4) 0.6037(4) 0.5925(4) 0.1102(19) Uani 1 1 d . U . . .
C30 C 0.4714(5) 0.7582(4) 0.3407(4) 0.127(2) Uani 1 1 d . U . . .
C33 C 0.2997(3) 0.8544(2) 0.3734(2) 0.136(3) Uani 1 1 d G U . . .
H33 H 0.271300 0.856090 0.407703 0.163 Uiso 1 1 calc R U . . .
C32 C 0.3638(3) 0.8118(3) 0.3752(3) 0.128(2) Uani 1 1 d G U . . .
C31 C 0.4053(3) 0.8093(3) 0.3250(3) 0.133(2) Uani 1 1 d G U . . .
C36 C 0.3827(4) 0.8493(3) 0.2729(3) 0.145(3) Uani 1 1 d G U . . .
H36 H 0.411061 0.847586 0.238561 0.174 Uiso 1 1 calc R U . . .
C35 C 0.3185(4) 0.8918(3) 0.2710(3) 0.151(3) Uani 1 1 d G U . . .
C34 C 0.2770(3) 0.8944(3) 0.3213(3) 0.147(3) Uani 1 1 d G U . . .
C38 C 0.5241(5) 0.7420(5) 0.3041(4) 0.134(2) Uani 1 1 d . U . . .
C125 C 0.8338(4) 0.3203(4) 0.6753(5) 0.131(2) Uani 1 1 d . U . . .
H125 H 0.847429 0.328498 0.634557 0.157 Uiso 1 1 calc R U . . .
C118 C 0.7930(4) 0.2939(4) 0.7963(4) 0.118(2) Uani 1 1 d . U . . .
C29 C 0.4648(5) 0.7327(5) 0.4042(4) 0.120(2) Uani 1 1 d . U . . .
C17 C 0.4544(4) 0.4505(4) 0.8809(4) 0.1093(19) Uani 1 1 d . U . . .
C54 C 0.3669(4) 0.3656(3) 1.0583(3) 0.127(2) Uani 1 1 d D U . . .
H54A H 0.364944 0.385996 1.109236 0.152 Uiso 1 1 calc R U . . .
H54B H 0.423447 0.355194 1.062762 0.152 Uiso 1 1 calc R U . . .
C91 C 0.4034(5) 0.6458(5) 0.7083(4) 0.131(2) Uani 1 1 d . U . . .
H91A H 0.347905 0.630734 0.706544 0.158 Uiso 1 1 calc R U . . .
H91B H 0.398792 0.670558 0.668706 0.158 Uiso 1 1 calc R U . . .
C124 C 0.7698(4) 0.3523(4) 0.6967(4) 0.124(2) Uani 1 1 d . U . . .
H124 H 0.738916 0.382946 0.669524 0.149 Uiso 1 1 calc R U . . .
C117 C 0.7502(4) 0.3400(4) 0.7579(4) 0.111(2) Uani 1 1 d . U . . .
C23 C 0.4927(4) 0.5756(4) 0.6504(4) 0.1086(19) Uani 1 1 d . U . . .
C37 C 0.3979(5) 0.7637(4) 0.4238(4) 0.125(2) Uani 1 1 d . U . . .
C20 C 0.4743(4) 0.5357(4) 0.7431(4) 0.1105(19) Uani 1 1 d . U . . .
C68 C 0.2413(4) 0.5365(3) 0.7450(5) 0.189(3) Uani 1 1 d D U . . .
H68 H 0.256919 0.535907 0.700107 0.227 Uiso 1 1 calc R U . . .
C8 C 0.1626(5) 0.4619(5) 1.1884(4) 0.135(2) Uani 1 1 d . U . . .
C123 C 0.7939(5) 0.2163(5) 0.9447(5) 0.141(2) Uani 1 1 d . U . . .
H123 H 0.823276 0.182735 0.968671 0.169 Uiso 0.7469(18) 1 calc R U P A 1
C127 C 0.8569(4) 0.2624(4) 0.7763(4) 0.131(2) Uani 0.7469(18) 1 d . U P A 1
H127 H 0.887506 0.231486 0.803256 0.157 Uiso 0.7469(18) 1 calc R U P A 1
C7 C 0.1355(4) 0.4980(5) 1.1340(4) 0.124(2) Uani 1 1 d . U . . .
C119 C 0.7708(4) 0.2787(4) 0.8548(5) 0.121(2) Uani 1 1 d . U . . .
C93 C 0.3921(5) 0.7552(4) 0.7871(5) 0.214(3) Uani 1 1 d D U . . .
H93A H 0.359824 0.758414 0.736710 0.257 Uiso 1 1 calc R U . . .
H93B H 0.354308 0.744240 0.812408 0.257 Uiso 1 1 calc R U . . .
C55 C 0.3099(5) 0.2939(4) 1.0206(3) 0.152(3) Uani 1 1 d D U . . .
H55A H 0.328512 0.258184 1.049726 0.183 Uiso 1 1 calc R U . . .
H55B H 0.254483 0.303531 1.021100 0.183 Uiso 1 1 calc R U . . .
C120 C 0.7067(4) 0.3101(4) 0.8757(4) 0.113(2) Uani 1 1 d . U . . .
C28 C 0.5107(4) 0.6842(4) 0.4344(4) 0.125(2) Uani 1 1 d . U . . .
H28 H 0.550337 0.669197 0.411408 0.149 Uiso 1 1 calc R U . . .
N8 N 0.5242(5) 0.7907(4) 0.1918(4) 0.177(3) Uani 1 1 d . U . . .
C126 C 0.8756(5) 0.2760(5) 0.7176(5) 0.139(2) Uani 1 1 d . U . . .
H126 H 0.919624 0.253821 0.705361 0.167 Uiso 0.2531(18) 1 calc R U P A 2
C103 C 0.5360(4) 0.7295(4) 0.7952(4) 0.155(2) Uani 1 1 d D U . . .
H10A H 0.581589 0.728224 0.840100 0.186 Uiso 1 1 d R U . . .
H10B H 0.536709 0.686994 0.753890 0.186 Uiso 1 1 d R U . . .
C121 C 0.6848(5) 0.2916(4) 0.9318(4) 0.125(2) Uani 1 1 d . U . . .
H121 H 0.639641 0.310749 0.944474 0.150 Uiso 1 1 calc R U . . .
C70 C 0.1416(3) 0.6035(4) 0.8016(4) 0.193(3) Uani 1 1 d D U . . .
H70A H 0.187015 0.627150 0.848101 0.232 Uiso 1 1 calc R U . . .
H70B H 0.119497 0.557535 0.807373 0.232 Uiso 1 1 calc R U . . .
C39 C 0.5270(5) 0.7679(5) 0.2413(5) 0.150(3) Uani 1 1 d . U . . .
C56 C 0.3060(6) 0.2608(4) 0.9430(3) 0.196(3) Uani 1 1 d D U . . .
H56A H 0.361718 0.251730 0.942958 0.235 Uiso 1 1 calc R U . . .
H56B H 0.287913 0.297060 0.914398 0.235 Uiso 1 1 calc R U . . .
C69 C 0.1742(4) 0.5844(4) 0.7386(4) 0.192(3) Uani 1 1 d D U . . .
H69A H 0.193714 0.630850 0.731854 0.231 Uiso 1 1 calc R U . . .
H69B H 0.128443 0.559793 0.692643 0.231 Uiso 1 1 calc R U . . .
C81 C 0.2226(5) 0.4601(3) 0.7368(5) 0.228(3) Uani 1 1 d D U . . .
H81A H 0.205043 0.456806 0.779232 0.273 Uiso 1 1 calc R U . . .
H81B H 0.273994 0.437394 0.742673 0.273 Uiso 1 1 calc R U . . .
C10 C 0.1306(5) 0.4695(5) 1.2497(5) 0.154(3) Uani 1 1 d . U . . .
N1 N 0.1035(5) 0.4745(5) 1.2963(4) 0.196(3) Uani 1 1 d . U . . .
C43 C 0.7507(4) 0.6580(6) 0.5904(4) 0.241(3) Uani 1 1 d D U . . .
H43A H 0.767265 0.612137 0.603406 0.289 Uiso 1 1 calc R U . . .
H43B H 0.711297 0.676651 0.615685 0.289 Uiso 1 1 calc R U . . .
C105 C 0.6255(4) 0.7866(4) 0.7421(3) 0.199(3) Uani 1 1 d D U . . .
H10C H 0.667704 0.789663 0.790646 0.238 Uiso 1 1 calc R U . . .
H10D H 0.628393 0.740010 0.706496 0.238 Uiso 1 1 calc R U . . .
C122 C 0.7291(5) 0.2456(5) 0.9686(5) 0.138(3) Uani 1 1 d . U . . .
H122 H 0.717184 0.233578 1.008486 0.165 Uiso 1 1 calc R U . . .
C72 C 0.0416(4) 0.6737(5) 0.8542(4) 0.241(4) Uani 1 1 d D U . . .
H72A H 0.086065 0.698491 0.901125 0.289 Uiso 1 1 calc R U . . .
H72B H 0.019438 0.628098 0.860484 0.289 Uiso 1 1 calc R U . . .
C104 C 0.5429(3) 0.7834(4) 0.7519(3) 0.177(3) Uani 1 1 d D U . . .
H10E H 0.534579 0.832908 0.778655 0.212 Uiso 1 1 calc R U . . .
H10F H 0.499929 0.768447 0.702246 0.212 Uiso 1 1 calc R U . . .
C71 C 0.0760(4) 0.6540(4) 0.7921(4) 0.218(3) Uani 1 1 d D U . . .
H71A H 0.098345 0.699872 0.786433 0.262 Uiso 1 1 calc R U . . .
H71B H 0.030944 0.630341 0.745225 0.262 Uiso 1 1 calc R U . . .
C94 C 0.4460(4) 0.8257(4) 0.8315(3) 0.293(4) Uani 1 1 d D U . . .
H94A H 0.500388 0.817213 0.862106 0.351 Uiso 1 1 d R U . . .
H94B H 0.434118 0.862153 0.802436 0.351 Uiso 1 1 d R U . . .
C95 C 0.4312(7) 0.8543(5) 0.9025(3) 0.329(4) Uani 1 1 d D U . . .
H95A H 0.373392 0.863258 0.891491 0.395 Uiso 1 1 calc R U . . .
H95B H 0.464788 0.902298 0.929233 0.395 Uiso 1 1 calc R U . . .
C44 C 0.8252(3) 0.7146(6) 0.6197(5) 0.301(3) Uani 1 1 d D U . . .
H44A H 0.844223 0.730018 0.674910 0.362 Uiso 1 1 calc R U . . .
H44B H 0.810642 0.758533 0.601964 0.362 Uiso 1 1 calc R U . . .
C57 C 0.2508(7) 0.1900(4) 0.9028(4) 0.264(3) Uani 1 1 d D U . . .
H57A H 0.195475 0.197379 0.905046 0.316 Uiso 1 1 calc R U . . .
H57B H 0.271190 0.151741 0.927890 0.316 Uiso 1 1 calc R U . . .
C73 C -0.0249(4) 0.7237(5) 0.8411(4) 0.294(4) Uani 1 1 d D U . . .
H73A H -0.004088 0.767462 0.830716 0.353 Uiso 1 1 calc R U . . .
H73B H -0.071303 0.697336 0.796514 0.353 Uiso 1 1 calc R U . . .
C107 C 0.6076(8) 0.8398(4) 0.6334(3) 0.260(4) Uani 1 1 d D U . . .
H10G H 0.547706 0.831113 0.619465 0.313 Uiso 1 1 calc R U . . .
H10H H 0.625860 0.795821 0.605763 0.313 Uiso 1 1 calc R U . . .
C82 C 0.1597(7) 0.4131(3) 0.6667(5) 0.288(4) Uani 1 1 d D U . . .
H82A H 0.176777 0.412466 0.623109 0.346 Uiso 1 1 calc R U . . .
H82B H 0.106904 0.433691 0.659205 0.346 Uiso 1 1 calc R U . . .
C109 C 0.5904(9) 0.8990(4) 0.5297(3) 0.316(4) Uani 1 1 d D U . . .
H10I H 0.530750 0.888891 0.516415 0.380 Uiso 1 1 calc R U . . .
H10J H 0.609119 0.856288 0.500785 0.380 Uiso 1 1 calc R U . . .
C106 C 0.6453(5) 0.8489(4) 0.7150(3) 0.243(4) Uani 1 1 d D U . . .
H10K H 0.705126 0.857024 0.728212 0.292 Uiso 1 1 calc R U . . .
H10L H 0.627996 0.893799 0.742083 0.292 Uiso 1 1 calc R U . . .
C83 C 0.1501(9) 0.3352(3) 0.6732(5) 0.332(3) Uani 1 1 d D U . . .
H83A H 0.201996 0.325757 0.707030 0.398 Uiso 1 1 calc R U . . .
H83B H 0.107725 0.331470 0.696126 0.398 Uiso 1 1 calc R U . . .
C99 C 0.4380(5) 0.9610(5) 1.1124(5) 0.472(5) Uani 1 1 d D U . . .
H99A H 0.491068 0.976599 1.153080 0.567 Uiso 1 1 calc R U . . .
H99B H 0.407038 0.924350 1.124665 0.567 Uiso 1 1 calc R U . . .
C108 C 0.6289(8) 0.9054(4) 0.6103(3) 0.279(4) Uani 1 1 d D U . . .
H10M H 0.612369 0.949480 0.639396 0.334 Uiso 1 1 calc R U . . .
H10N H 0.688781 0.913027 0.623154 0.334 Uiso 1 1 calc R U . . .
N01X N 0.8569(4) 0.2624(4) 0.7763(4) 0.131(2) Uani 0.2531(18) 1 d . U P A 2
C00Q C 0.8161(4) 0.2325(4) 0.8913(4) 0.1323(19) Uani 0.2531(18) 1 d . U P A 2
H00Q H 0.861188 0.213102 0.878770 0.159 Uiso 0.2531(18) 1 calc R U P A 2
C40 C 0.5820(5) 0.6952(5) 0.3143(4) 0.135(3) Uani 1 1 d . U . . .
C45 C 0.8931(3) 0.6824(6) 0.5929(7) 0.336(3) Uani 1 1 d D U . . .
H45A H 0.909481 0.640123 0.613081 0.404 Uiso 1 1 calc R U . . .
H45B H 0.872607 0.664024 0.537791 0.404 Uiso 1 1 calc R U . . .
C48 C 1.0464(4) 0.6624(7) 0.5462(5) 0.432(5) Uani 1 1 d D U . . .
H48A H 1.016949 0.686387 0.507883 0.518 Uiso 1 1 calc R U . . .
H48B H 1.018774 0.611996 0.532816 0.518 Uiso 1 1 calc R U . . .
C74 C -0.0547(5) 0.7484(4) 0.9062(5) 0.331(3) Uani 1 1 d D U . . .
H74A H -0.007940 0.772614 0.951371 0.397 Uiso 1 1 calc R U . . .
H74B H -0.078237 0.704833 0.914977 0.397 Uiso 1 1 calc R U . . .
C61 C 0.1886(7) -0.0435(4) 0.7422(4) 0.510(5) Uani 1 1 d D U . . .
H61A H 0.222300 -0.083456 0.731253 0.612 Uiso 1 1 calc R U . . .
H61B H 0.146369 -0.043593 0.694693 0.612 Uiso 1 1 calc R U . . .
C75 C -0.1181(5) 0.8011(3) 0.8938(6) 0.375(4) Uani 1 1 d D U . . .
H75A H -0.148473 0.790198 0.839712 0.450 Uiso 1 1 calc R U . . .
H75B H -0.157315 0.793517 0.918980 0.450 Uiso 1 1 calc R U . . .
C60 C 0.2413(6) 0.0284(3) 0.7731(8) 0.462(5) Uani 1 1 d D U . . .
H60A H 0.280155 0.030273 0.822886 0.554 Uiso 1 1 calc R U . . .
H60B H 0.273265 0.031729 0.740213 0.554 Uiso 1 1 calc R U . . .
C78 C -0.0320(6) 0.9659(3) 0.865201 0.515(5) Uani 1 1 d D U . . .
H78A H 0.003529 0.988141 0.917427 0.618 Uiso 1 1 calc R U . . .
H78B H -0.000781 0.932401 0.839631 0.618 Uiso 1 1 calc R U . . .
C110 C 0.6080(10) 0.9654(4) 0.5066(3) 0.351(4) Uani 1 1 d D U . . .
H11A H 0.667218 0.981639 0.528413 0.421 Uiso 1 1 calc R U . . .
H11B H 0.579626 1.005742 0.527291 0.421 Uiso 1 1 calc R U . . .
C111 C 0.5823(10) 0.9523(4) 0.4236(3) 0.376(4) Uani 1 1 d D U . . .
H11C H 0.606632 0.908975 0.402452 0.452 Uiso 1 1 calc R U . . .
H11D H 0.522340 0.940498 0.402372 0.452 Uiso 1 1 calc R U . . .
C113 C 0.5736(8) 1.0035(6) 0.3167(4) 0.413(5) Uani 1 1 d D U . . .
H11E H 0.577996 0.951888 0.292070 0.495 Uiso 1 1 calc R U . . .
H11F H 0.515248 1.010910 0.301547 0.495 Uiso 1 1 calc R U . . .
C114 C 0.6181(8) 1.0537(6) 0.2905(5) 0.456(9) Uani 1 1 d D U . . .
H11G H 0.602231 1.103382 0.303572 0.684 Uiso 1 1 calc R U . . .
H11H H 0.604325 1.035775 0.236246 0.684 Uiso 1 1 calc R U . . .
H11I H 0.676888 1.054928 0.314521 0.684 Uiso 1 1 calc R U . . .
C96 C 0.4497(10) 0.8046(4) 0.9540(3) 0.355(4) Uani 1 1 d D U . . .
H96A H 0.488379 0.770201 0.941808 0.426 Uiso 1 1 calc R U . . .
H96B H 0.399152 0.775650 0.948941 0.426 Uiso 1 1 calc R U . . .
C112 C 0.6063(9) 1.0163(5) 0.4002(3) 0.401(5) Uani 1 1 d D U . . .
H11J H 0.666466 1.025516 0.417491 0.481 Uiso 1 1 calc R U . . .
H11K H 0.585698 1.060650 0.424348 0.481 Uiso 1 1 calc R U . . .
C97 C 0.4878(7) 0.8563(5) 1.0347(4) 0.384(4) Uani 1 1 d D U . . .
H97A H 0.477850 0.832051 1.070673 0.461 Uiso 1 1 calc R U . . .
H97B H 0.547436 0.865851 1.046997 0.461 Uiso 1 1 calc R U . . .
C98 C 0.4520(6) 0.9266(4) 1.0413(4) 0.433(5) Uani 1 1 d D U . . .
H98A H 0.399127 0.918541 1.000407 0.520 Uiso 1 1 calc R U . . .
H98B H 0.488078 0.962360 1.033014 0.520 Uiso 1 1 calc R U . . .
C101 C 0.3033(5) 1.0060(5) 1.0605(11) 0.508(6) Uani 1 1 d D U . . .
H10O H 0.278272 0.974456 1.082709 0.609 Uiso 1 1 calc R U . . .
H10P H 0.300165 0.976295 1.010129 0.609 Uiso 1 1 calc R U . . .
C100 C 0.3907(4) 1.0278(5) 1.1071(8) 0.500(5) Uani 1 1 d D U . . .
H10Q H 0.394334 1.056614 1.157946 0.600 Uiso 1 1 calc R U . . .
H10R H 0.416044 1.059699 1.085452 0.600 Uiso 1 1 calc R U . . .
C102 C 0.2546(6) 1.0697(6) 1.0527(11) 0.497(10) Uani 1 1 d D U . . .
H10S H 0.204823 1.053399 1.009269 0.745 Uiso 1 1 calc R U . . .
H10T H 0.287015 1.108817 1.046053 0.745 Uiso 1 1 calc R U . . .
H10U H 0.240059 1.088563 1.097749 0.745 Uiso 1 1 calc R U . . .
C80 C -0.0059(11) 1.0991(4) 0.8749(11) 0.525(11) Uani 1 1 d D U . . .
H80A H 0.008791 1.125196 0.842931 0.787 Uiso 1 1 calc R U . . .
H80B H 0.043746 1.090977 0.911661 0.787 Uiso 1 1 calc R U . . .
H80C H -0.038951 1.128562 0.900875 0.787 Uiso 1 1 calc R U . . .
C79 C -0.0542(9) 1.0256(4) 0.8275(6) 0.521(6) Uani 1 1 d D U . . .
H79A H -0.113005 1.030176 0.816849 0.625 Uiso 1 1 calc R U . . .
H79B H -0.043962 1.012084 0.779341 0.625 Uiso 1 1 calc R U . . .
C84 C 0.1276(8) 0.2773(3) 0.6005(5) 0.385(3) Uani 1 1 d D U . . .
H84A H 0.178027 0.263775 0.589951 0.462 Uiso 1 1 calc R U . . .
H84B H 0.095049 0.298040 0.560511 0.462 Uiso 1 1 calc R U . . .
C77 C -0.1056(6) 0.9220(4) 0.8650(5) 0.496(5) Uani 1 1 d D U . . .
H77A H -0.131958 0.887433 0.814859 0.595 Uiso 1 1 calc R U . . .
H77B H -0.145467 0.955670 0.875872 0.595 Uiso 1 1 calc R U . . .
C87 C 0.1364(5) 0.1266(4) 0.5079(6) 0.511(5) Uani 1 1 d D U . . .
H87A H 0.143380 0.149902 0.470172 0.613 Uiso 1 1 calc R U . . .
H87B H 0.184314 0.144891 0.553714 0.613 Uiso 1 1 calc R U . . .
C86 C 0.0605(5) 0.1500(4) 0.5253(5) 0.482(5) Uani 1 1 d D U . . .
H86A H 0.025415 0.168279 0.484399 0.578 Uiso 1 1 calc R U . . .
H86B H 0.029561 0.106816 0.527885 0.578 Uiso 1 1 calc R U . . .
C88 C 0.1338(6) 0.0457(4) 0.4795(9) 0.529(5) Uani 1 1 d D U . . .
H88A H 0.142413 0.024091 0.521830 0.635 Uiso 1 1 calc R U . . .
H88B H 0.179784 0.035343 0.460448 0.635 Uiso 1 1 calc R U . . .
C89 C 0.0571(8) 0.0081(4) 0.4194(9) 0.538(6) Uani 1 1 d D U . . .
H89A H 0.052983 0.023017 0.373736 0.645 Uiso 1 1 calc R U . . .
H89B H 0.010214 0.024446 0.434943 0.645 Uiso 1 1 calc R U . . .
C85 C 0.0803(7) 0.2093(4) 0.5978(5) 0.427(4) Uani 1 1 d D U . . .
H85A H 0.028829 0.222443 0.606407 0.513 Uiso 1 1 calc R U . . .
H85B H 0.111910 0.189506 0.638967 0.513 Uiso 1 1 calc R U . . .
C90 C 0.0520(9) -0.0743(4) 0.4013(8) 0.564(11) Uani 1 1 d D U . . .
H90A H 0.081917 -0.093773 0.367265 0.846 Uiso 1 1 d R U . . .
H90B H -0.005073 -0.095813 0.378435 0.846 Uiso 1 1 d R U . . .
H90C H 0.076217 -0.087023 0.448275 0.846 Uiso 1 1 d R U . . .
C76 C -0.0820(8) 0.8792(3) 0.9225(5) 0.447(5) Uani 1 1 d D U . . .
H76A H -0.021950 0.880955 0.941073 0.537 Uiso 1 1 calc R U . . .
H76B H -0.099265 0.903591 0.965238 0.537 Uiso 1 1 calc R U . . .
C51 C 1.2272(5) 0.5799(8) 0.4962(7) 0.368(8) Uani 1 1 d D U . . .
H51A H 1.236421 0.528350 0.479821 0.552 Uiso 1 1 calc R U . . .
H51B H 1.267365 0.603389 0.545416 0.552 Uiso 1 1 calc R U . . .
H51C H 1.232847 0.605561 0.460347 0.552 Uiso 1 1 calc R U . . .
C50 C 1.1429(5) 0.5834(6) 0.5010(7) 0.415(6) Uani 1 1 d D U . . .
H50A H 1.131002 0.545110 0.523546 0.498 Uiso 1 1 calc R U . . .
H50B H 1.102685 0.573262 0.450106 0.498 Uiso 1 1 calc R U . . .
C46 C 0.9657(3) 0.7376(5) 0.6166(6) 0.369(4) Uani 1 1 d D U . . .
H46A H 0.971342 0.770640 0.666318 0.443 Uiso 1 1 calc R U . . .
H46B H 0.956136 0.767930 0.581135 0.443 Uiso 1 1 calc R U . . .
C47 C 1.0440(4) 0.7048(8) 0.6207(5) 0.410(5) Uani 1 1 d D U . . .
H47A H 1.089716 0.744828 0.643579 0.492 Uiso 1 1 calc R U . . .
H47B H 1.051963 0.671837 0.653593 0.492 Uiso 1 1 calc R U . . .
C49 C 1.1347(4) 0.6583(6) 0.5474(6) 0.432(5) Uani 1 1 d D U . . .
H49A H 1.150534 0.697023 0.527230 0.518 Uiso 1 1 calc R U . . .
H49B H 1.171570 0.666870 0.599465 0.518 Uiso 1 1 calc R U . . .
C64 C 0.2175(8) -0.1682(4) 0.8187(9) 0.545(11) Uani 1 1 d D U . . .
H64A H 0.174407 -0.209678 0.795866 0.817 Uiso 1 1 d R U . . .
H64B H 0.256277 -0.175378 0.864246 0.817 Uiso 1 1 d R U . . .
H64C H 0.245867 -0.165228 0.783576 0.817 Uiso 1 1 d R U . . .
C58 C 0.2464(8) 0.1643(4) 0.8216(4) 0.313(4) Uani 1 1 d D U . . .
H58A H 0.224742 0.202330 0.796568 0.375 Uiso 1 1 calc R U . . .
H58B H 0.302070 0.158801 0.819737 0.375 Uiso 1 1 calc R U . . .
C63 C 0.2019(9) -0.0922(5) 0.8521(4) 0.534(6) Uani 1 1 d D U . . .
H63A H 0.254509 -0.060516 0.877371 0.641 Uiso 1 1 calc R U . . .
H63B H 0.176450 -0.093339 0.890258 0.641 Uiso 1 1 calc R U . . .
C59 C 0.1942(7) 0.0932(3) 0.7802(6) 0.395(5) Uani 1 1 d D U . . .
H59A H 0.161818 0.095822 0.729611 0.474 Uiso 1 1 calc R U . . .
H59B H 0.155590 0.085892 0.806110 0.474 Uiso 1 1 calc R U . . .
C62 C 0.1475(5) -0.0591(4) 0.795150 0.533(5) Uani 1 1 d D U . . .
H62A H 0.131708 -0.012717 0.821080 0.640 Uiso 1 1 calc R U . . .
H62B H 0.097260 -0.093326 0.766064 0.640 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15 S1 C12 90.9(4) . . ?
C24 S4 C27 90.4(4) . . ?
C22 S3 C25 88.2(4) . . ?
C17 S2 C14 88.5(4) . . ?
C19 N3 C67 133.6(6) . . ?
C16 N3 C19 107.0(6) . . ?
C16 N3 C67 118.7(6) . . ?
C116 N6 C52 117.8(7) . . ?
C53 N5 C115 115.2(7) . . ?
C23 N4 C91 119.5(7) . . ?
C23 N4 C20 107.4(6) . . ?
C20 N4 C91 129.5(6) . . ?
N6 C52 C53 120.4(7) . . ?
N6 C52 C21 122.2(7) . . ?
C21 C52 C53 117.4(7) . . ?
N2 C9 C8 174.4(9) . . ?
N3 C19 C20 133.8(7) . . ?
C18 C19 N3 108.9(6) . . ?
C18 C19 C20 117.3(7) . . ?
C11 C6 C5 126.3(7) . . ?
C11 C6 C7 129.3(8) . . ?
C7 C6 C5 104.3(7) . . ?
C25 C26 C41 123.3(7) . . ?
C25 C26 C27 109.4(6) . . ?
C27 C26 C41 127.3(7) . . ?
C65 C4 C3 120.0 . . ?
C65 C4 C5 130.2(5) . . ?
C3 C4 C5 109.7(5) . . ?
C4 C65 H65 120.0 . . ?
C4 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
F2 C66 C65 123.4(5) . . ?
F2 C66 C1 116.6(5) . . ?
C1 C66 C65 120.0 . . ?
F1 C1 C66 119.8(5) . . ?
F1 C1 C2 120.2(5) . . ?
C66 C1 C2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C7 107.8(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C7 132.2(4) . . ?
N3 C16 C15 135.8(7) . . ?
C17 C16 N3 108.0(6) . . ?
C17 C16 C15 116.1(7) . . ?
C53 C18 C19 125.6(7) . . ?
C53 C18 C17 128.5(7) . . ?
C17 C18 C19 105.8(6) . . ?
C123 N9 C119 117.0(8) . . ?
C16 C15 S1 139.4(6) . . ?
C14 C15 S1 112.4(5) . . ?
C14 C15 C16 108.1(6) . . ?
C6 C11 H11 111.7 . . ?
C6 C11 C12 136.5(8) . . ?
C12 C11 H11 111.7 . . ?
C26 C25 S3 130.9(6) . . ?
C26 C25 C24 116.1(7) . . ?
C24 C25 S3 113.0(6) . . ?
C15 C14 S2 115.2(5) . . ?
C13 C14 S2 130.9(6) . . ?
C13 C14 C15 113.9(6) . . ?
C26 C41 H41A 109.1 . . ?
C26 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C26 112.6(5) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
N5 C53 C52 122.1(7) . . ?
N5 C53 C18 120.2(7) . . ?
C18 C53 C52 117.7(7) . . ?
C91 C92 H92 108.6 . . ?
C91 C92 C93 100.6(6) . . ?
C91 C92 C103 118.7(7) . . ?
C93 C92 H92 108.6 . . ?
C93 C92 C103 111.3(6) . . ?
C103 C92 H92 108.6 . . ?
N3 C67 H67A 107.4 . . ?
N3 C67 H67B 107.4 . . ?
N3 C67 C68 119.5(6) . . ?
H67A C67 H67B 107.0 . . ?
C68 C67 H67A 107.4 . . ?
C68 C67 H67B 107.4 . . ?
O1 C5 C6 128.0(7) . . ?
O1 C5 C4 122.4(7) . . ?
C4 C5 C6 109.6(7) . . ?
N5 C115 C116 122.6(7) . . ?
N5 C115 C120 115.9(7) . . ?
C116 C115 C120 121.4(7) . . ?
C26 C27 S4 112.8(6) . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 S4 126.1(7) . . ?
C52 C21 C20 124.5(7) . . ?
C22 C21 C52 128.9(7) . . ?
C22 C21 C20 106.6(7) . . ?
C11 C12 S1 125.8(6) . . ?
C13 C12 S1 111.2(5) . . ?
C13 C12 C11 123.0(7) . . ?
C21 C22 S3 136.9(6) . . ?
C23 C22 S3 114.7(6) . . ?
C23 C22 C21 108.4(6) . . ?
N6 C116 C115 121.9(7) . . ?
N6 C116 C117 120.0(7) . . ?
C115 C116 C117 118.0(7) . . ?
C14 C13 C54 123.7(7) . . ?
C12 C13 C14 111.5(6) . . ?
C12 C13 C54 124.7(7) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.2(6) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C25 C24 S4 111.2(6) . . ?
C25 C24 C23 112.2(7) . . ?
C23 C24 S4 136.5(6) . . ?
C38 C30 C31 125.4(8) . . ?
C38 C30 C29 128.4(9) . . ?
C29 C30 C31 106.2(7) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C37 130.0(5) . . ?
C31 C32 C37 110.0(5) . . ?
C32 C31 C30 107.6(5) . . ?
C36 C31 C30 132.4(5) . . ?
C36 C31 C32 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
F4 C35 C36 120.0(5) . . ?
F4 C35 C34 120.0(5) . . ?
C36 C35 C34 120.0 . . ?
F3 C34 C33 122.5(5) . . ?
F3 C34 C35 117.5(5) . . ?
C35 C34 C33 120.0 . . ?
C30 C38 C39 126.0(9) . . ?
C30 C38 C40 127.6(9) . . ?
C40 C38 C39 106.3(8) . . ?
C124 C125 H125 122.2 . . ?
C126 C125 H125 122.2 . . ?
C126 C125 C124 115.5(8) . . ?
C117 C118 C127 119.4(8) . . ?
C117 C118 C119 119.5(7) . . ?
C117 C118 N01X 119.4(8) . . ?
C127 C118 C119 121.1(8) . . ?
N01X C118 C119 121.1(8) . . ?
C37 C29 C30 108.0(8) . . ?
C28 C29 C30 125.4(8) . . ?
C28 C29 C37 126.4(8) . . ?
C16 C17 S2 112.0(6) . . ?
C16 C17 C18 110.2(7) . . ?
C18 C17 S2 137.7(6) . . ?
C13 C54 H54A 109.2 . . ?
C13 C54 H54B 109.2 . . ?
C13 C54 C55 112.2(5) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
N4 C91 C92 107.8(6) . . ?
N4 C91 H91A 110.1 . . ?
N4 C91 H91B 110.1 . . ?
C92 C91 H91A 110.1 . . ?
C92 C91 H91B 110.1 . . ?
H91A C91 H91B 108.5 . . ?
C125 C124 H124 119.1 . . ?
C125 C124 C117 121.8(8) . . ?
C117 C124 H124 119.1 . . ?
C118 C117 C116 121.7(8) . . ?
C118 C117 C124 119.6(7) . . ?
C124 C117 C116 118.7(7) . . ?
N4 C23 C22 109.8(7) . . ?
N4 C23 C24 138.4(7) . . ?
C22 C23 C24 111.8(7) . . ?
O2 C37 C32 122.4(8) . . ?
O2 C37 C29 129.3(8) . . ?
C29 C37 C32 108.2(7) . . ?
N4 C20 C19 134.8(7) . . ?
N4 C20 C21 107.8(6) . . ?
C21 C20 C19 117.2(7) . . ?
C67 C68 H68 103.1 . . ?
C69 C68 C67 111.7(5) . . ?
C69 C68 H68 103.1 . . ?
C81 C68 C67 114.6(7) . . ?
C81 C68 H68 103.1 . . ?
C81 C68 C69 118.7(6) . . ?
C7 C8 C9 128.6(7) . . ?
C7 C8 C10 123.0(8) . . ?
C10 C8 C9 108.4(8) . . ?
N9 C123 H123 117.7 . . ?
N9 C123 C122 124.7(9) . . ?
C122 C123 Br1A 116.7(8) . . ?
C122 C123 H123 117.7 . . ?
C00Q C123 Br1A 118.5(7) . . ?
C00Q C123 C122 124.7(9) . . ?
C118 C127 H127 119.9 . . ?
C126 C127 C118 120.1(8) . . ?
C126 C127 H127 119.9 . . ?
C6 C7 C3 108.5(7) . . ?
C8 C7 C6 125.0(8) . . ?
C8 C7 C3 126.6(7) . . ?
N9 C119 C118 116.7(8) . . ?
N9 C119 C120 121.5(8) . . ?
C120 C119 C118 121.7(8) . . ?
C00Q C119 C118 116.7(8) . . ?
C00Q C119 C120 121.5(8) . . ?
C92 C93 H93A 110.6 . . ?
C92 C93 H93B 110.6 . . ?
H93A C93 H93B 108.7 . . ?
C94 C93 C92 105.6(6) . . ?
C94 C93 H93A 110.6 . . ?
C94 C93 H93B 110.6 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113.2(6) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C119 C120 C115 117.5(8) . . ?
C121 C120 C115 122.4(7) . . ?
C121 C120 C119 120.0(8) . . ?
C27 C28 H28 112.2 . . ?
C29 C28 C27 135.5(8) . . ?
C29 C28 H28 112.2 . . ?
C125 C126 Br1 119.7(7) . . ?
C125 C126 H126 118.2 . . ?
C127 C126 Br1 116.7(7) . . ?
C127 C126 C125 123.6(8) . . ?
N01X C126 C125 123.6(8) . . ?
N01X C126 H126 118.2 . . ?
C92 C103 H10A 120.6 . . ?
C92 C103 H10B 86.1 . . ?
H10A C103 H10B 107.6 . . ?
C104 C103 C92 116.4(6) . . ?
C104 C103 H10A 120.3 . . ?
C104 C103 H10B 92.1 . . ?
C120 C121 H121 120.4 . . ?
C122 C121 C120 119.2(8) . . ?
C122 C121 H121 120.4 . . ?
H70A C70 H70B 107.6 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
C69 C70 C71 114.2(6) . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
N8 C39 C38 175.0(11) . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C55 C56 C57 115.7(6) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C68 C69 H69A 108.0 . . ?
C68 C69 H69B 108.0 . . ?
C70 C69 C68 117.4(6) . . ?
C70 C69 H69A 108.0 . . ?
C70 C69 H69B 108.0 . . ?
H69A C69 H69B 107.2 . . ?
C68 C81 H81A 107.3 . . ?
C68 C81 H81B 107.3 . . ?
C68 C81 C82 120.0(7) . . ?
H81A C81 H81B 106.9 . . ?
C82 C81 H81A 107.3 . . ?
C82 C81 H81B 107.3 . . ?
N1 C10 C8 178.1(9) . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C42 C43 C44 113.4(7) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H10C C105 H10D 107.5 . . ?
C104 C105 H10C 108.5 . . ?
C104 C105 H10D 108.5 . . ?
C106 C105 H10C 108.5 . . ?
C106 C105 H10D 108.5 . . ?
C106 C105 C104 115.2(6) . . ?
C123 C122 H122 121.2 . . ?
C121 C122 C123 117.5(9) . . ?
C121 C122 H122 121.2 . . ?
H72A C72 H72B 107.8 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C71 C72 C73 113.1(6) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C103 C104 C105 111.1(5) . . ?
C103 C104 H10E 109.4 . . ?
C103 C104 H10F 109.4 . . ?
C105 C104 H10E 109.4 . . ?
C105 C104 H10F 109.4 . . ?
H10E C104 H10F 108.0 . . ?
C70 C71 H71A 108.4 . . ?
C70 C71 H71B 108.4 . . ?
C72 C71 C70 115.4(6) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C93 C94 H94A 112.4 . . ?
C93 C94 H94B 109.0 . . ?
H94A C94 H94B 126.7 . . ?
C95 C94 C93 110.1(6) . . ?
C95 C94 H94A 86.1 . . ?
C95 C94 H94B 109.5 . . ?
C94 C95 H95A 108.5 . . ?
C94 C95 H95B 108.5 . . ?
C94 C95 C96 115.1(7) . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.4(6) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 111.1(7) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 113.1(6) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H10G C107 H10H 107.8 . . ?
C106 C107 H10G 109.0 . . ?
C106 C107 H10H 109.0 . . ?
C106 C107 C108 113.0(5) . . ?
C108 C107 H10G 109.0 . . ?
C108 C107 H10H 109.0 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
C81 C82 C83 109.4(7) . . ?
H82A C82 H82B 108.3 . . ?
C83 C82 H82A 109.8 . . ?
C83 C82 H82B 109.8 . . ?
H10I C109 H10J 107.5 . . ?
C108 C109 H10I 108.5 . . ?
C108 C109 H10J 108.5 . . ?
C108 C109 C110 114.9(6) . . ?
C110 C109 H10I 108.5 . . ?
C110 C109 H10J 108.5 . . ?
C105 C106 C107 115.9(5) . . ?
C105 C106 H10K 108.3 . . ?
C105 C106 H10L 108.3 . . ?
C107 C106 H10K 108.3 . . ?
C107 C106 H10L 108.3 . . ?
H10K C106 H10L 107.4 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.9(7) . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H99A C99 H99B 108.0 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C98 C99 C100 111.2(8) . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C107 C108 H10M 108.7 . . ?
C107 C108 H10N 108.7 . . ?
C109 C108 C107 114.4(6) . . ?
C109 C108 H10M 108.7 . . ?
C109 C108 H10N 108.7 . . ?
H10M C108 H10N 107.6 . . ?
C126 N01X C118 120.1(8) . . ?
C123 C00Q C119 117.0(8) . . ?
C123 C00Q H00Q 121.5 . . ?
C119 C00Q H00Q 121.5 . . ?
N7 C40 C38 177.1(10) . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C44 112.1(7) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H48A C48 H48B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 C49 110.7(6) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C73 C74 C75 112.4(7) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C60 C61 C62 112.8(6) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.6(7) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C59 C60 C61 113.2(7) . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.1 . . ?
C79 C78 C77 112.7(8) . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.1 . . ?
C109 C110 H11A 108.9 . . ?
C109 C110 H11B 108.9 . . ?
C109 C110 C111 113.5(5) . . ?
H11A C110 H11B 107.7 . . ?
C111 C110 H11A 108.9 . . ?
C111 C110 H11B 108.9 . . ?
C110 C111 H11C 108.8 . . ?
C110 C111 H11D 108.8 . . ?
H11C C111 H11D 107.7 . . ?
C112 C111 C110 113.8(6) . . ?
C112 C111 H11C 108.8 . . ?
C112 C111 H11D 108.8 . . ?
H11E C113 H11F 107.8 . . ?
C114 C113 H11E 109.1 . . ?
C114 C113 H11F 109.1 . . ?
C114 C113 C112 112.6(7) . . ?
C112 C113 H11E 109.1 . . ?
C112 C113 H11F 109.1 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C95 C96 H96A 110.5 . . ?
C95 C96 H96B 110.5 . . ?
C95 C96 C97 106.2(5) . . ?
H96A C96 H96B 108.7 . . ?
C97 C96 H96A 110.5 . . ?
C97 C96 H96B 110.5 . . ?
C111 C112 C113 112.3(6) . . ?
C111 C112 H11J 109.1 . . ?
C111 C112 H11K 109.1 . . ?
C113 C112 H11J 109.1 . . ?
C113 C112 H11K 109.1 . . ?
H11J C112 H11K 107.9 . . ?
C96 C97 H97A 109.6 . . ?
C96 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C98 C97 C96 110.4(6) . . ?
C98 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
C99 C98 H98A 108.0 . . ?
C99 C98 H98B 108.0 . . ?
C97 C98 C99 117.3(7) . . ?
C97 C98 H98A 108.0 . . ?
C97 C98 H98B 108.0 . . ?
H98A C98 H98B 107.2 . . ?
H10O C101 H10P 107.6 . . ?
C100 C101 H10O 108.7 . . ?
C100 C101 H10P 108.7 . . ?
C100 C101 C102 114.2(7) . . ?
C102 C101 H10O 108.7 . . ?
C102 C101 H10P 108.7 . . ?
C99 C100 H10Q 109.2 . . ?
C99 C100 H10R 109.2 . . ?
C101 C100 C99 112.2(6) . . ?
C101 C100 H10Q 109.2 . . ?
C101 C100 H10R 109.2 . . ?
H10Q C100 H10R 107.9 . . ?
C101 C102 H10S 109.5 . . ?
C101 C102 H10T 109.5 . . ?
C101 C102 H10U 109.5 . . ?
H10S C102 H10T 109.5 . . ?
H10S C102 H10U 109.5 . . ?
H10T C102 H10U 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
C78 C79 C80 112.0(8) . . ?
C78 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C83 C84 H84A 108.7 . . ?
C83 C84 H84B 108.7 . . ?
C83 C84 C85 114.2(8) . . ?
H84A C84 H84B 107.6 . . ?
C85 C84 H84A 108.7 . . ?
C85 C84 H84B 108.7 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C78 C77 C76 111.1(7) . . ?
H77A C77 H77B 108.0 . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H87A C87 H87B 107.7 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C88 C87 C86 113.3(7) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C85 C86 C87 112.2(6) . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C88 H88A 108.5 . . ?
C87 C88 H88B 108.4 . . ?
C87 C88 C89 115.3(7) . . ?
H88A C88 H88B 107.5 . . ?
C89 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 109.0 . . ?
C88 C89 C90 113.2(8) . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
C84 C85 C86 113.9(7) . . ?
C84 C85 H85A 108.8 . . ?
C84 C85 H85B 108.8 . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C89 C90 H90A 110.9 . . ?
C89 C90 H90B 110.0 . . ?
C89 C90 H90C 107.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C75 C76 C77 113.9(7) . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C77 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C51 C50 C49 111.1(7) . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C45 C46 C47 114.3(7) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C48 C47 C46 113.1(6) . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C50 C49 C48 110.0(6) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 122.5 . . ?
C63 C64 H64B 97.3 . . ?
C63 C64 H64C 107.6 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 113.0(8) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C64 C63 C62 112.7(7) . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 C60 113.4(8) . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 C61 112.1(7) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
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
Br1 C126 1.910(8) . ?
S1 C15 1.684(7) . ?
S1 C12 1.791(8) . ?
S4 C27 1.765(7) . ?
S4 C24 1.711(8) . ?
S3 C25 1.773(8) . ?
S3 C22 1.739(7) . ?
S2 C14 1.762(7) . ?
S2 C17 1.758(8) . ?
N3 C19 1.413(8) . ?
N3 C16 1.400(9) . ?
N3 C67 1.443(8) . ?
F3 C34 1.305(7) . ?
N6 C52 1.364(8) . ?
N6 C116 1.317(9) . ?
F2 C66 1.328(7) . ?
Br1A C123 1.900(10) . ?
O1 C5 1.229(8) . ?
N5 C53 1.345(9) . ?
N5 C115 1.377(9) . ?
O2 C37 1.219(9) . ?
F4 C35 1.330(6) . ?
F1 C1 1.331(6) . ?
N4 C91 1.439(9) . ?
N4 C23 1.380(8) . ?
N4 C20 1.412(9) . ?
C52 C53 1.430(10) . ?
C52 C21 1.416(10) . ?
C9 N2 1.113(11) . ?
C9 C8 1.475(12) . ?
N7 C40 1.196(11) . ?
C19 C18 1.410(10) . ?
C19 C20 1.432(10) . ?
C6 C11 1.358(9) . ?
C6 C5 1.474(11) . ?
C6 C7 1.467(10) . ?
C26 C25 1.388(10) . ?
C26 C41 1.502(7) . ?
C26 C27 1.401(10) . ?
C4 C65 1.3900 . ?
C4 C3 1.3900 . ?
C4 C5 1.421(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C1 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C7 1.475(9) . ?
C16 C15 1.409(9) . ?
C16 C17 1.379(9) . ?
C18 C53 1.397(9) . ?
C18 C17 1.400(9) . ?
N9 C123 1.327(11) . ?
N9 C119 1.378(10) . ?
C15 C14 1.408(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(9) . ?
C25 C24 1.392(9) . ?
C14 C13 1.400(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.490(7) . ?
C92 H92 1.0000 . ?
C92 C91 1.471(9) . ?
C92 C93 1.523(7) . ?
C92 C103 1.540(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.495(9) . ?
C115 C116 1.394(10) . ?
C115 C120 1.457(10) . ?
C27 C28 1.402(10) . ?
C21 C22 1.405(10) . ?
C21 C20 1.426(9) . ?
C12 C13 1.387(9) . ?
C22 C23 1.385(10) . ?
C116 C117 1.440(10) . ?
C13 C54 1.506(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.491(7) . ?
C24 C23 1.403(10) . ?
C30 C31 1.529(10) . ?
C30 C38 1.334(11) . ?
C30 C29 1.483(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C32 C31 1.3900 . ?
C32 C37 1.485(9) . ?
C31 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C38 C39 1.454(12) . ?
C38 C40 1.359(12) . ?
C125 H125 0.9500 . ?
C125 C124 1.412(10) . ?
C125 C126 1.389(11) . ?
C118 C117 1.378(10) . ?
C118 C127 1.392(10) . ?
C118 C119 1.416(11) . ?
C118 N01X 1.392(10) . ?
C29 C37 1.433(11) . ?
C29 C28 1.359(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.529(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C124 H124 0.9500 . ?
C124 C117 1.419(10) . ?
C68 H68 1.0000 . ?
C68 C69 1.491(6) . ?
C68 C81 1.431(7) . ?
C8 C7 1.378(11) . ?
C8 C10 1.458(11) . ?
C123 H123 0.9500 . ?
C123 C122 1.428(11) . ?
C123 C00Q 1.327(11) . ?
C127 H127 0.9500 . ?
C127 C126 1.376(11) . ?
C119 C120 1.402(10) . ?
C119 C00Q 1.378(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.501(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.473(7) . ?
C120 C121 1.396(11) . ?
C28 H28 0.9500 . ?
N8 C39 1.149(10) . ?
C126 H126 0.9500 . ?
C126 N01X 1.376(11) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.511(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.371(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.488(7) . ?
C70 C71 1.505(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.505(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.506(8) . ?
C10 N1 1.143(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(7) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C104 1.512(7) . ?
C105 C106 1.488(7) . ?
C122 H122 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.494(7) . ?
C72 C73 1.514(7) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C94 H94A 0.9901 . ?
C94 H94B 0.9900 . ?
C94 C95 1.469(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.519(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(8) . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C107 C106 1.490(6) . ?
C107 C108 1.504(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.521(8) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C109 C108 1.483(6) . ?
C109 C110 1.497(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.491(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.482(8) . ?
C99 C100 1.534(8) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C00Q H00Q 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.495(8) . ?
C48 C49 1.535(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.511(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.495(7) . ?
C61 C62 1.517(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.485(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.493(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.497(8) . ?
C78 C77 1.510(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.501(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.496(8) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.496(8) . ?
C113 C112 1.509(7) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.558(7) . ?
C112 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.478(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 H10O 0.9900 . ?
C101 H10P 0.9900 . ?
C101 C100 1.491(8) . ?
C101 C102 1.504(8) . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C102 H10S 0.9800 . ?
C102 H10T 0.9800 . ?
C102 H10U 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C79 1.516(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.492(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.513(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.517(8) . ?
C87 C88 1.485(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.505(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.490(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.502(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9801 . ?
C90 H90C 0.9801 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.504(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.516(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.501(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C64 H64A 0.9801 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9798 . ?
C64 C63 1.492(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.489(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.502(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C15 C14 S2 -178.9(3) . . . . ?
S1 C15 C14 C13 1.8(8) . . . . ?
S1 C12 C13 C14 2.3(7) . . . . ?
S1 C12 C13 C54 -174.5(5) . . . . ?
S4 C27 C28 C29 1.9(13) . . . . ?
S4 C24 C23 N4 -1.6(14) . . . . ?
S4 C24 C23 C22 178.0(6) . . . . ?
S3 C25 C24 S4 -178.4(3) . . . . ?
S3 C25 C24 C23 1.8(8) . . . . ?
S3 C22 C23 N4 -178.4(4) . . . . ?
S3 C22 C23 C24 1.9(8) . . . . ?
S2 C14 C13 C12 178.2(5) . . . . ?
S2 C14 C13 C54 -4.9(10) . . . . ?
N3 C19 C18 C53 179.5(6) . . . . ?
N3 C19 C18 C17 2.0(7) . . . . ?
N3 C19 C20 N4 -0.8(13) . . . . ?
N3 C19 C20 C21 -175.6(7) . . . . ?
N3 C16 C15 S1 0.9(14) . . . . ?
N3 C16 C15 C14 -178.5(7) . . . . ?
N3 C16 C17 S2 178.9(4) . . . . ?
N3 C16 C17 C18 0.5(8) . . . . ?
N3 C67 C68 C69 174.1(7) . . . . ?
N3 C67 C68 C81 35.4(11) . . . . ?
N6 C52 C53 N5 1.3(10) . . . . ?
N6 C52 C53 C18 -176.8(6) . . . . ?
N6 C52 C21 C22 0.0(11) . . . . ?
N6 C52 C21 C20 -179.1(6) . . . . ?
N6 C116 C117 C118 178.4(6) . . . . ?
N6 C116 C117 C124 -4.0(10) . . . . ?
F2 C66 C1 F1 1.2(5) . . . . ?
F2 C66 C1 C2 179.1(5) . . . . ?
Br1A C123 C122 C121 -173.3(6) . . . . ?
Br1A C123 C00Q C119 173.0(5) . . . . ?
N5 C115 C116 N6 0.6(10) . . . . ?
N5 C115 C116 C117 -179.3(6) . . . . ?
N5 C115 C120 C119 179.2(6) . . . . ?
N5 C115 C120 C121 3.4(10) . . . . ?
F4 C35 C34 F3 0.7(5) . . . . ?
F4 C35 C34 C33 -179.0(5) . . . . ?
F1 C1 C2 C3 177.9(5) . . . . ?
C52 N6 C116 C115 0.6(9) . . . . ?
C52 N6 C116 C117 -179.5(6) . . . . ?
C52 C21 C22 S3 -1.1(12) . . . . ?
C52 C21 C22 C23 -178.8(7) . . . . ?
C52 C21 C20 N4 178.7(6) . . . . ?
C52 C21 C20 C19 -5.2(10) . . . . ?
C9 C8 C7 C6 -5.2(13) . . . . ?
C9 C8 C7 C3 176.0(7) . . . . ?
C19 N3 C16 C15 178.7(7) . . . . ?
C19 N3 C16 C17 0.8(7) . . . . ?
C19 N3 C67 C68 80.2(10) . . . . ?
C19 C18 C53 N5 178.8(6) . . . . ?
C19 C18 C53 C52 -3.0(10) . . . . ?
C19 C18 C17 S2 -179.3(6) . . . . ?
C19 C18 C17 C16 -1.6(8) . . . . ?
C6 C11 C12 S1 5.0(12) . . . . ?
C6 C11 C12 C13 -177.2(7) . . . . ?
C26 C25 C24 S4 1.3(8) . . . . ?
C26 C25 C24 C23 -178.4(6) . . . . ?
C26 C41 C42 C43 60.4(10) . . . . ?
C26 C27 C28 C29 -177.7(8) . . . . ?
C4 C65 C66 F2 -179.0(5) . . . . ?
C4 C65 C66 C1 0.0 . . . . ?
C4 C3 C7 C6 -3.3(6) . . . . ?
C4 C3 C7 C8 175.6(6) . . . . ?
C65 C4 C3 C2 0.0 . . . . ?
C65 C4 C3 C7 -179.7(4) . . . . ?
C65 C4 C5 O1 0.1(9) . . . . ?
C65 C4 C5 C6 -178.0(4) . . . . ?
C65 C66 C1 F1 -177.9(5) . . . . ?
C65 C66 C1 C2 0.0 . . . . ?
C66 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 179.6(5) . . . . ?
C2 C3 C7 C6 177.0(4) . . . . ?
C2 C3 C7 C8 -4.0(10) . . . . ?
C3 C4 C65 C66 0.0 . . . . ?
C3 C4 C5 O1 178.2(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C16 N3 C19 C18 -1.8(7) . . . . ?
C16 N3 C19 C20 178.3(7) . . . . ?
C16 N3 C67 C68 -88.9(8) . . . . ?
C16 C15 C14 S2 0.6(7) . . . . ?
C16 C15 C14 C13 -178.7(6) . . . . ?
C18 C19 C20 N4 179.3(7) . . . . ?
C18 C19 C20 C21 4.5(9) . . . . ?
N9 C123 C122 C121 2.5(12) . . . . ?
N9 C119 C120 C115 -179.4(6) . . . . ?
N9 C119 C120 C121 -3.5(11) . . . . ?
C15 S1 C12 C11 176.9(6) . . . . ?
C15 S1 C12 C13 -1.1(5) . . . . ?
C15 C16 C17 S2 0.5(8) . . . . ?
C15 C16 C17 C18 -177.9(6) . . . . ?
C15 C14 C13 C12 -2.7(8) . . . . ?
C15 C14 C13 C54 174.2(6) . . . . ?
C11 C6 C5 O1 4.0(12) . . . . ?
C11 C6 C5 C4 -177.9(6) . . . . ?
C11 C6 C7 C3 178.9(6) . . . . ?
C11 C6 C7 C8 -0.1(12) . . . . ?
C11 C12 C13 C14 -175.8(6) . . . . ?
C11 C12 C13 C54 7.4(10) . . . . ?
C25 S3 C22 C21 -178.3(8) . . . . ?
C25 S3 C22 C23 -0.7(5) . . . . ?
C25 C26 C41 C42 -101.2(8) . . . . ?
C25 C26 C27 S4 1.7(7) . . . . ?
C25 C26 C27 C28 -178.6(6) . . . . ?
C25 C24 C23 N4 178.1(8) . . . . ?
C25 C24 C23 C22 -2.3(8) . . . . ?
C14 S2 C17 C16 -0.1(5) . . . . ?
C14 S2 C17 C18 177.7(8) . . . . ?
C14 C13 C54 C55 -98.3(8) . . . . ?
C41 C26 C25 S3 -1.9(10) . . . . ?
C41 C26 C25 C24 178.4(6) . . . . ?
C41 C26 C27 S4 -178.7(5) . . . . ?
C41 C26 C27 C28 1.0(11) . . . . ?
C41 C42 C43 C44 177.4(7) . . . . ?
C53 N5 C115 C116 -0.7(9) . . . . ?
C53 N5 C115 C120 177.3(6) . . . . ?
C53 C52 C21 C22 -179.3(6) . . . . ?
C53 C52 C21 C20 1.6(10) . . . . ?
C53 C18 C17 S2 3.4(12) . . . . ?
C53 C18 C17 C16 -178.9(6) . . . . ?
C92 C93 C94 C95 -115.1(8) . . . . ?
C92 C103 C104 C105 -155.0(6) . . . . ?
C67 N3 C19 C18 -171.8(7) . . . . ?
C67 N3 C19 C20 8.3(13) . . . . ?
C67 N3 C16 C15 -9.6(11) . . . . ?
C67 N3 C16 C17 172.5(6) . . . . ?
C67 C68 C69 C70 -64.0(9) . . . . ?
C67 C68 C81 C82 -167.1(9) . . . . ?
C5 C6 C11 C12 -0.2(13) . . . . ?
C5 C6 C7 C3 3.2(7) . . . . ?
C5 C6 C7 C8 -175.8(7) . . . . ?
C5 C4 C65 C66 177.9(5) . . . . ?
C5 C4 C3 C2 -178.3(4) . . . . ?
C5 C4 C3 C7 2.0(5) . . . . ?
C115 N5 C53 C52 -0.2(9) . . . . ?
C115 N5 C53 C18 177.9(6) . . . . ?
C115 C116 C117 C118 -1.8(10) . . . . ?
C115 C116 C117 C124 175.9(6) . . . . ?
C115 C120 C121 C122 179.0(7) . . . . ?
C27 S4 C24 C25 -0.2(5) . . . . ?
C27 S4 C24 C23 179.4(8) . . . . ?
C27 C26 C25 S3 177.8(5) . . . . ?
C27 C26 C25 C24 -1.9(9) . . . . ?
C27 C26 C41 C42 79.2(8) . . . . ?
C21 C52 C53 N5 -179.4(6) . . . . ?
C21 C52 C53 C18 2.5(9) . . . . ?
C21 C22 C23 N4 -0.2(8) . . . . ?
C21 C22 C23 C24 -179.9(6) . . . . ?
C12 S1 C15 C16 -179.7(8) . . . . ?
C12 S1 C15 C14 -0.4(5) . . . . ?
C12 C13 C54 C55 78.2(8) . . . . ?
C22 S3 C25 C26 179.7(7) . . . . ?
C22 S3 C25 C24 -0.6(5) . . . . ?
C22 C21 C20 N4 -0.6(7) . . . . ?
C22 C21 C20 C19 175.5(6) . . . . ?
C116 N6 C52 C53 -1.5(9) . . . . ?
C116 N6 C52 C21 179.2(6) . . . . ?
C116 C115 C120 C119 -2.7(10) . . . . ?
C116 C115 C120 C121 -178.5(6) . . . . ?
C13 C54 C55 C56 56.4(9) . . . . ?
C42 C43 C44 C45 -68.8(11) . . . . ?
C24 S4 C27 C26 -0.9(5) . . . . ?
C24 S4 C27 C28 179.5(6) . . . . ?
C30 C31 C36 C35 179.6(6) . . . . ?
C30 C29 C37 O2 -178.9(7) . . . . ?
C30 C29 C37 C32 -2.5(8) . . . . ?
C30 C29 C28 C27 -177.6(7) . . . . ?
C33 C32 C31 C30 -179.7(4) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C33 C32 C37 O2 -2.5(9) . . . . ?
C33 C32 C37 C29 -179.2(4) . . . . ?
C32 C33 C34 F3 -179.6(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 C30 C38 C39 -2.1(12) . . . . ?
C31 C30 C38 C40 -177.7(7) . . . . ?
C31 C30 C29 C37 2.0(7) . . . . ?
C31 C30 C29 C28 177.7(7) . . . . ?
C31 C32 C37 O2 178.8(6) . . . . ?
C31 C32 C37 C29 2.2(6) . . . . ?
C31 C36 C35 F4 179.0(5) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 F3 179.6(5) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C37 -178.5(5) . . . . ?
C38 C30 C31 C32 -179.7(6) . . . . ?
C38 C30 C31 C36 0.6(10) . . . . ?
C38 C30 C29 C37 -179.0(7) . . . . ?
C38 C30 C29 C28 -3.3(12) . . . . ?
C125 C124 C117 C116 -179.7(6) . . . . ?
C125 C124 C117 C118 -1.9(10) . . . . ?
C125 C126 N01X C118 -0.2(12) . . . . ?
C118 C127 C126 Br1 179.6(5) . . . . ?
C118 C127 C126 C125 -0.2(12) . . . . ?
C118 C119 C120 C115 1.8(10) . . . . ?
C118 C119 C120 C121 177.7(7) . . . . ?
C118 C119 C00Q C123 -178.0(7) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C29 C30 C31 C36 179.7(4) . . . . ?
C29 C30 C38 C39 179.1(7) . . . . ?
C29 C30 C38 C40 3.5(14) . . . . ?
C17 S2 C14 C15 -0.3(5) . . . . ?
C17 S2 C14 C13 178.8(7) . . . . ?
C17 C16 C15 S1 178.7(6) . . . . ?
C17 C16 C15 C14 -0.7(8) . . . . ?
C17 C18 C53 N5 -4.4(11) . . . . ?
C17 C18 C53 C52 173.8(6) . . . . ?
C54 C55 C56 C57 -179.9(8) . . . . ?
C91 N4 C23 C22 160.4(6) . . . . ?
C91 N4 C23 C24 -20.0(12) . . . . ?
C91 N4 C20 C19 27.4(12) . . . . ?
C91 N4 C20 C21 -157.5(6) . . . . ?
C91 C92 C93 C94 -148.0(7) . . . . ?
C91 C92 C103 C104 67.4(9) . . . . ?
C124 C125 C126 Br1 -179.1(5) . . . . ?
C124 C125 C126 C127 0.7(11) . . . . ?
C124 C125 C126 N01X 0.7(11) . . . . ?
C117 C118 C127 C126 -1.5(10) . . . . ?
C117 C118 C119 N9 -179.7(6) . . . . ?
C117 C118 C119 C120 -0.9(11) . . . . ?
C117 C118 C119 C00Q -179.7(6) . . . . ?
C117 C118 N01X C126 -1.5(10) . . . . ?
C23 N4 C91 C92 -103.0(7) . . . . ?
C23 N4 C20 C19 -174.6(7) . . . . ?
C23 N4 C20 C21 0.5(7) . . . . ?
C37 C32 C31 C30 -0.9(5) . . . . ?
C37 C32 C31 C36 178.8(4) . . . . ?
C37 C29 C28 C27 -2.7(14) . . . . ?
C20 N4 C91 C92 52.7(9) . . . . ?
C20 N4 C23 C22 -0.2(7) . . . . ?
C20 N4 C23 C24 179.4(8) . . . . ?
C20 C19 C18 C53 -0.6(10) . . . . ?
C20 C19 C18 C17 -178.1(6) . . . . ?
C20 C21 C22 S3 178.2(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C68 C81 C82 C83 -178.6(10) . . . . ?
C123 N9 C119 C118 -178.0(7) . . . . ?
C123 N9 C119 C120 3.2(11) . . . . ?
C127 C118 C117 C116 -179.9(6) . . . . ?
C127 C118 C117 C124 2.4(10) . . . . ?
C127 C118 C119 N9 1.0(10) . . . . ?
C127 C118 C119 C120 179.9(6) . . . . ?
C7 C6 C11 C12 -175.0(7) . . . . ?
C7 C6 C5 O1 179.9(7) . . . . ?
C7 C6 C5 C4 -2.0(7) . . . . ?
C119 N9 C123 C122 -2.7(12) . . . . ?
C119 C118 C117 C116 0.9(10) . . . . ?
C119 C118 C117 C124 -176.8(6) . . . . ?
C119 C118 C127 C126 177.8(7) . . . . ?
C119 C118 N01X C126 177.8(7) . . . . ?
C119 C120 C121 C122 3.3(11) . . . . ?
C93 C92 C91 N4 -175.4(6) . . . . ?
C93 C92 C103 C104 -48.5(9) . . . . ?
C93 C94 C95 C96 61.9(11) . . . . ?
C55 C56 C57 C58 175.5(9) . . . . ?
C120 C115 C116 N6 -177.4(6) . . . . ?
C120 C115 C116 C117 2.7(10) . . . . ?
C120 C119 C00Q C123 3.2(11) . . . . ?
C120 C121 C122 C123 -2.7(11) . . . . ?
C28 C29 C37 O2 5.4(13) . . . . ?
C28 C29 C37 C32 -178.2(6) . . . . ?
C126 C125 C124 C117 0.3(10) . . . . ?
C103 C92 C91 N4 63.0(9) . . . . ?
C103 C92 C93 C94 -21.3(9) . . . . ?
C56 C57 C58 C59 178.4(9) . . . . ?
C69 C68 C81 C82 57.3(14) . . . . ?
C69 C70 C71 C72 179.6(6) . . . . ?
C81 C68 C69 C70 72.9(10) . . . . ?
C81 C82 C83 C84 -149.1(11) . . . . ?
C10 C8 C7 C6 172.8(7) . . . . ?
C10 C8 C7 C3 -6.0(12) . . . . ?
C43 C44 C45 C46 176.6(9) . . . . ?
C122 C123 C00Q C119 -2.7(12) . . . . ?
C72 C73 C74 C75 177.1(7) . . . . ?
C104 C105 C106 C107 -78.9(10) . . . . ?
C71 C70 C69 C68 178.1(6) . . . . ?
C71 C72 C73 C74 -175.4(7) . . . . ?
C94 C95 C96 C97 142.0(10) . . . . ?
C95 C96 C97 C98 33.2(14) . . . . ?
C44 C45 C46 C47 156.1(9) . . . . ?
C57 C58 C59 C60 -99.2(13) . . . . ?
C73 C72 C71 C70 -179.1(7) . . . . ?
C73 C74 C75 C76 -91.8(10) . . . . ?
C82 C83 C84 C85 -151.8(11) . . . . ?
C109 C110 C111 C112 -174.8(13) . . . . ?
C106 C105 C104 C103 -167.4(5) . . . . ?
C106 C107 C108 C109 -178.3(11) . . . . ?
C83 C84 C85 C86 -177.9(9) . . . . ?
C108 C107 C106 C105 178.9(9) . . . . ?
C108 C109 C110 C111 168.7(13) . . . . ?
N01X C118 C117 C116 -179.9(6) . . . . ?
N01X C118 C117 C124 2.4(10) . . . . ?
N01X C118 C119 C120 179.9(6) . . . . ?
N01X C118 C119 C00Q 1.0(10) . . . . ?
C00Q C123 C122 C121 2.5(12) . . . . ?
C00Q C119 C120 C115 -179.4(6) . . . . ?
C00Q C119 C120 C121 -3.5(11) . . . . ?
C45 C46 C47 C48 66.6(15) . . . . ?
C74 C75 C76 C77 125.6(10) . . . . ?
C61 C60 C59 C58 171.0(9) . . . . ?
C60 C61 C62 C63 -83.8(9) . . . . ?
C78 C77 C76 C75 -133.0(9) . . . . ?
C110 C109 C108 C107 177.3(12) . . . . ?
C110 C111 C112 C113 -175.4(13) . . . . ?
C114 C113 C112 C111 -161.1(13) . . . . ?
C96 C97 C98 C99 143.0(10) . . . . ?
C98 C99 C100 C101 73.0(16) . . . . ?
C100 C99 C98 C97 -172.6(9) . . . . ?
C102 C101 C100 C99 -179.2(16) . . . . ?
C79 C78 C77 C76 -162.4(7) . . . . ?
C77 C78 C79 C80 130.5(13) . . . . ?
C87 C86 C85 C84 58.5(12) . . . . ?
C87 C88 C89 C90 -170.7(14) . . . . ?
C86 C87 C88 C89 47.5(18) . . . . ?
C88 C87 C86 C85 136.7(11) . . . . ?
C51 C50 C49 C48 175.5(11) . . . . ?
C47 C48 C49 C50 142.3(13) . . . . ?
C49 C48 C47 C46 156.1(10) . . . . ?
C64 C63 C62 C61 -68.4(13) . . . . ?
C62 C61 C60 C59 -67.9(13) . . . . ?
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 0.135 0.106 0.321 30.7 2.8 ?
2 -0.019 0.382 0.653 14.7 1.0 ?
3 0.000 0.500 0.500 33.9 2.2 ?
4 0.019 0.618 0.347 14.7 1.0 ?
5 -0.135 0.894 0.679 30.7 2.7 ?
6 0.237 0.948 0.612 141.4 6.9 ?
7 0.371 0.016 0.941 9.0 0.1 ?
8 0.629 -0.016 0.059 9.0 0.0 ?
9 0.763 0.052 0.388 141.4 7.5 ?
