#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:24:42 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303831 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575637.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_1575637
loop_
_publ_author_name
'Hu, Kewei'
'Ge, Yu'
'Yang, Hang'
'Xu, Yue'
'Qian, Jiahao'
'Zhu, Xuncheng'
'Wu, Yue'
'Cui, Chaohua'
'Li, Yongfang'
_publ_section_title
;
 Dispersion effect of chlorination-induced intermolecular stacking
 optimization of small-molecule acceptors for high-performance organic
 solar cells
;
_journal_issue                   20
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              9194
_journal_page_last               9204
_journal_paper_doi               10.1039/D5EE04322K
_journal_volume                  18
_journal_year                    2025
_chemical_formula_moiety         'C86 H90 Cl2 F4 N8 O2 S4'
_chemical_formula_sum            'C86 H90 Cl2 F4 N8 O2 S4'
_chemical_formula_weight         1542.79
_chemical_name_systematic        QX-2Cl
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.133(2)
_cell_length_b                   23.5227(19)
_cell_length_c                   32.585(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.42
_cell_volume                     17778(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-4 (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 2018/2 (Sheldrick, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            219818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.093
_diffrn_source                   TXS
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.9159.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       block
_exptl_crystal_F_000             6496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00107(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         16270
_refine_ls_number_restraints     809
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.2128
_refine_ls_R_factor_gt           0.1475
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3221
_refine_ls_wR_factor_ref         0.3527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7880
_reflns_number_total             16270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ee04322k2.cif
_cod_data_source_block           b241121d_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 1575635--1575637.cif.
;
_cod_database_code               1575637
_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   0.980
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8_1-C7_1 = C7_1-C6_1 = C6_1-C5_1 = C5_1-C2_1 = C3_1-C2_1 = C4_1-C3_1 = C2_1-
 C1_1
 C8_2-C7_2 = C7_2-C6_2 = C6_2-C5_2 = C5_2-C2_2 = C3_2-C2_2 = C4_2-C3_2 = C2_2-
 C1_2
 1.5 with sigma of 0.01
 C6_3-C5_3 = C5_3-C4_3 = C4_3-C3_3 = C3_3-C2_3 = C2_3-C1_3 = C7_3-C2_3 = C8_3-
 C7_3 = C9_3-C8_3 = C9_3-C10_3 = C11_3-C10_3 = C12_3-C11_3
 C6_4-C5_4 = C5_4-C4_4 = C4_4-C3_4 = C3_4-C2_4 = C2_4-C1_4 = C7_4-C2_4 = C8_4-
 C7_4 = C9_4-C8_4 = C9_4-C10_4 = C11_4-C10_4 = C12_4-C11_4
 1.5 with sigma of 0.01
 C6_1-C8_1 = C7_1-C5_1
 C6_2-C8_2 = C7_2-C5_2
 2.5 with sigma of 0.01
 C6_1-C2_1 = C5_1-C3_1
 C6_2-C2_2 = C5_2-C3_2
 2.5 with sigma of 0.01
 C4_1-C2_1 = C3_1-C1_1
 C4_2-C2_2 = C3_2-C1_2
 2.5 with sigma of 0.01
 C1_1-C5_1
 C1_2-C5_2
 2.5 with sigma of 0.01
 C12_3-C10_3 = C9_3-C11_3
 C12_4-C10_4 = C9_4-C11_4
 2.5 with sigma of 0.01
 C10_3-C8_3 = C7_3-C9_3
 C10_4-C8_4 = C7_4-C9_4
 2.5 with sigma of 0.01
 C8_3-C2_3 = C7_3-C3_3
 C8_4-C2_4 = C7_4-C3_4
 2.5 with sigma of 0.01
 C2_3-C4_3 = C3_3-C5_3
 C2_4-C4_4 = C3_4-C5_4
 2.5 with sigma of 0.01
 C4_3-C6_3 = C3_3-C1_3
 C4_4-C6_4 = C3_4-C1_4
 2.5 with sigma of 0.01
 C1_3-C7_3
 C1_4-C7_4
 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
C11_3 \\sim C12_3: within 2A with sigma of 0.006 and sigma for terminal atoms
of 0.012 within 2A
C1_2 \\sim C2_2: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C6_2 \\sim C7_2: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C7_2 \\sim C8_2: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C7_3 \\sim C8_3 \\sim C9_3: within 2A with sigma of 0.006 and sigma for
terminal atoms of 0.012 within 2A
C5_4 \\sim C6_4: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C7_3 \\sim C2_3: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C1_3 \\sim C2_3: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
C7_1 \\sim C8_1: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
C3_3 \\sim C4_3: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
C8_4 \\sim C9_4: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4.a Riding coordinates:
 C1(H1A,H1B), C1(H1A,H1B), C8(H8A,H8B,H8C), C11(H11A,H11B), C12(H12A,H12B,
 H12C), C6(H6A,H6B,H6C), C11(H11A,H11B), C12(H12A,H12B,H12C)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C2(H2), C2(H2), C2(H2)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C1(H1A,H1B), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C13(H13), C34(H34), C38(H38), C41(H41)
4.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl05 Cl 0.79955(15) 0.72388(11) 0.64805(13) 0.1629(14) Uani 1 1 d . U . . .
Cl06 Cl 0.89433(16) 0.67559(14) 0.72816(13) 0.1894(17) Uani 1 1 d . U . . .
S1 S 0.89666(9) 0.28542(10) 0.74130(7) 0.0993(8) Uani 1 1 d . U . . .
S2 S 0.92123(10) 0.46238(11) 0.75521(8) 0.1079(8) Uani 1 1 d . U . . .
S3 S 0.65757(10) 0.59121(8) 0.54699(8) 0.0947(7) Uani 1 1 d . U . . .
S4 S 0.57503(9) 0.44221(8) 0.48978(7) 0.0891(7) Uani 1 1 d . U . . .
F1 F 0.9420(4) -0.0481(3) 0.7700(3) 0.183(3) Uani 1 1 d . U . . .
F2 F 1.0413(4) -0.0510(3) 0.8315(3) 0.205(3) Uani 1 1 d . U . . .
F3 F 0.3484(3) 0.2337(3) 0.3364(2) 0.148(2) Uani 1 1 d . U . . .
F4 F 0.2802(3) 0.3079(3) 0.2854(2) 0.153(2) Uani 1 1 d . U . . .
O1 O 0.9086(3) 0.1730(3) 0.7512(2) 0.116(2) Uani 1 1 d . U . . .
O2 O 0.5011(3) 0.3685(2) 0.4384(2) 0.114(2) Uani 1 1 d . U . . .
N1 N 1.1577(6) 0.1010(6) 0.9080(4) 0.219(5) Uani 1 1 d . U . . .
N2 N 1.1223(6) 0.2784(7) 0.8848(4) 0.196(5) Uani 1 1 d . U . . .
N3 N 0.8033(3) 0.3868(3) 0.6685(2) 0.0939(19) Uani 1 1 d . U . . .
N4 N 0.6993(3) 0.4385(3) 0.5844(2) 0.0935(19) Uani 1 1 d . U . . .
N5 N 0.8563(3) 0.5757(3) 0.7009(3) 0.112(2) Uani 1 1 d . U . . .
N6 N 0.7690(3) 0.6189(3) 0.6306(3) 0.104(2) Uani 1 1 d . U . . .
N7 N 0.4114(4) 0.6121(4) 0.3745(3) 0.146(4) Uani 1 1 d . U . . .
N8 N 0.2938(4) 0.5152(4) 0.2812(3) 0.138(3) Uani 1 1 d . U . . .
C1 C 1.0453(5) 0.0461(5) 0.8353(4) 0.138(3) Uani 1 1 d . U . . .
H1 H 1.081202 0.042797 0.856469 0.166 Uiso 1 1 calc R U . . .
C2 C 1.0190(7) 0.0019(6) 0.8187(5) 0.151(3) Uani 1 1 d . U . . .
C3 C 0.9689(6) 0.0014(6) 0.7883(4) 0.148(3) Uani 1 1 d . U . . .
C4 C 0.9410(5) 0.0524(5) 0.7703(4) 0.129(3) Uani 1 1 d . U . . .
H4 H 0.906771 0.053285 0.747295 0.155 Uiso 1 1 calc R U . . .
C5 C 0.9695(5) 0.1012(5) 0.7899(3) 0.117(3) Uani 1 1 d . U . . .
C6 C 1.0216(5) 0.1010(5) 0.8226(3) 0.123(3) Uani 1 1 d . U . . .
C7 C 1.0392(5) 0.1595(5) 0.8347(3) 0.121(3) Uani 1 1 d . U . . .
C8 C 1.0886(5) 0.1744(6) 0.8651(4) 0.143(3) Uani 1 1 d . U . . .
C9 C 1.1095(6) 0.2305(8) 0.8750(4) 0.158(4) Uani 1 1 d . U . . .
C10 C 1.1288(6) 0.1399(6) 0.8887(4) 0.174(4) Uani 1 1 d . U . . .
C11 C 0.9955(4) 0.1969(5) 0.8072(3) 0.109(2) Uani 1 1 d . U . . .
C12 C 0.9522(4) 0.1595(4) 0.7789(3) 0.109(3) Uani 1 1 d . U . . .
C13 C 0.9944(4) 0.2536(4) 0.8077(3) 0.108(3) Uani 1 1 d . U . . .
H13 H 1.026646 0.268691 0.828640 0.129 Uiso 1 1 calc R U . . .
C14 C 0.9575(4) 0.2975(4) 0.7852(3) 0.103(2) Uani 1 1 d . U . . .
C15 C 0.9689(4) 0.3559(4) 0.7927(3) 0.101(2) Uani 1 1 d . U . . .
C16 C 0.9283(4) 0.3888(4) 0.7633(3) 0.098(2) Uani 1 1 d . U . . .
C17 C 0.8866(3) 0.3566(4) 0.7333(3) 0.094(2) Uani 1 1 d . U . . .
C18 C 0.8503(3) 0.3925(4) 0.7046(3) 0.095(2) Uani 1 1 d . U . . .
C19 C 0.8631(3) 0.4497(4) 0.7124(3) 0.094(2) Uani 1 1 d . U . . .
C20 C 0.8249(3) 0.4820(4) 0.6799(3) 0.095(2) Uani 1 1 d . U . . .
C21 C 0.8194(4) 0.5398(4) 0.6737(3) 0.098(2) Uani 1 1 d . U . . .
C22 C 0.7761(3) 0.5623(3) 0.6390(3) 0.094(2) Uani 1 1 d . U . . .
C23 C 0.7384(3) 0.5231(3) 0.6113(3) 0.088(2) Uani 1 1 d . U . . .
C24 C 0.7431(3) 0.4637(3) 0.6167(3) 0.092(2) Uani 1 1 d . U . . .
C25 C 0.7870(3) 0.4405(3) 0.6524(3) 0.090(2) Uani 1 1 d . U . . .
C26 C 0.8472(5) 0.6310(4) 0.6926(4) 0.126(3) Uani 1 1 d . U . . .
C27 C 0.8051(5) 0.6515(4) 0.6578(4) 0.123(3) Uani 1 1 d . U . . .
C28 C 0.6927(3) 0.5338(3) 0.5751(3) 0.085(2) Uani 1 1 d . U . . .
C29 C 0.6701(3) 0.4817(3) 0.5593(3) 0.086(2) Uani 1 1 d . U . . .
C30 C 0.6221(3) 0.4867(3) 0.5235(3) 0.086(2) Uani 1 1 d . U . . .
C31 C 0.6100(3) 0.5435(3) 0.5128(3) 0.086(2) Uani 1 1 d . U . . .
C32 C 0.5623(3) 0.5528(3) 0.4771(3) 0.090(2) Uani 1 1 d . U . . .
C33 C 0.5375(3) 0.5006(3) 0.4618(3) 0.085(2) Uani 1 1 d . U . . .
C34 C 0.4885(3) 0.4973(4) 0.4270(3) 0.091(2) Uani 1 1 d . U . . .
H34 H 0.475622 0.533895 0.416224 0.109 Uiso 1 1 calc R U . . .
C35 C 0.4545(3) 0.4556(4) 0.4044(3) 0.093(2) Uani 1 1 d . U . . .
C36 C 0.4624(4) 0.3924(4) 0.4119(3) 0.095(2) Uani 1 1 d . U . . .
C37 C 0.4166(3) 0.3630(4) 0.3797(3) 0.094(2) Uani 1 1 d . U . . .
C38 C 0.4069(4) 0.3068(4) 0.3754(3) 0.105(2) Uani 1 1 d . U . . .
H38 H 0.431075 0.280530 0.394334 0.126 Uiso 1 1 calc R U . . .
C39 C 0.3610(4) 0.2883(5) 0.3429(3) 0.117(3) Uani 1 1 d . U . . .
C40 C 0.3256(4) 0.3268(5) 0.3167(3) 0.118(3) Uani 1 1 d . U . . .
C41 C 0.3344(4) 0.3811(5) 0.3217(3) 0.115(3) Uani 1 1 d . U . . .
H41 H 0.308587 0.406837 0.303563 0.138 Uiso 1 1 calc R U . . .
C42 C 0.3823(4) 0.4027(4) 0.3542(3) 0.099(2) Uani 1 1 d . U . . .
C43 C 0.4030(3) 0.4623(4) 0.3672(3) 0.097(2) Uani 1 1 d . U . . .
C44 C 0.3783(4) 0.5105(4) 0.3489(3) 0.103(2) Uani 1 1 d . U . . .
C45 C 0.3310(4) 0.5127(4) 0.3114(3) 0.111(3) Uani 1 1 d . U . . .
C46 C 0.3965(4) 0.5682(5) 0.3629(3) 0.112(3) Uani 1 1 d . U . . .
C1_1 C 0.7765(3) 0.3301(3) 0.6590(3) 0.122(3) Uani 1 1 d D U . . .
H1A_1 H 0.807257 0.308527 0.679514 0.147 Uiso 1 1 d R U . . .
H1B_1 H 0.773797 0.315417 0.630064 0.147 Uiso 1 1 d R U . . .
C2_1 C 0.7254(4) 0.3208(4) 0.6759(3) 0.171(4) Uani 1 1 d D U . . .
H2_1 H 0.697277 0.350980 0.661968 0.205 Uiso 1 1 calc R U . . .
C3_1 C 0.6946(5) 0.2657(5) 0.6615(5) 0.234(5) Uani 1 1 d D U . . .
H3A_1 H 0.671146 0.256001 0.681084 0.281 Uiso 1 1 calc R U . . .
H3B_1 H 0.667857 0.271215 0.632688 0.281 Uiso 1 1 calc R U . . .
C4_1 C 0.7332(8) 0.2169(6) 0.6599(8) 0.326(10) Uani 1 1 d D U . . .
H4A_1 H 0.759259 0.227343 0.642819 0.489 Uiso 1 1 calc R U . . .
H4B_1 H 0.709923 0.184079 0.646989 0.489 Uiso 1 1 calc R U . . .
H4C_1 H 0.755841 0.207287 0.688986 0.489 Uiso 1 1 calc R U . . .
C5_1 C 0.7378(4) 0.3321(5) 0.7227(3) 0.181(4) Uani 1 1 d D U . . .
H5A_1 H 0.765317 0.303195 0.738478 0.217 Uiso 1 1 calc R U . . .
H5B_1 H 0.756583 0.369788 0.729050 0.217 Uiso 1 1 calc R U . . .
C6_1 C 0.6853(5) 0.3313(7) 0.7384(4) 0.231(5) Uani 1 1 d D U . . .
H6A_1 H 0.671909 0.291530 0.738584 0.277 Uiso 1 1 calc R U . . .
H6B_1 H 0.654332 0.353118 0.718366 0.277 Uiso 1 1 calc R U . . .
C7_1 C 0.6956(6) 0.3561(9) 0.7829(4) 0.275(6) Uani 1 1 d D U . . .
H7A_1 H 0.709583 0.395692 0.783296 0.330 Uiso 1 1 calc R U . . .
H7B_1 H 0.725267 0.333549 0.803530 0.330 Uiso 1 1 calc R U . . .
C8_1 C 0.6386(8) 0.3547(10) 0.7953(6) 0.313(8) Uani 1 1 d D U . . .
H8A_1 H 0.616837 0.389638 0.785373 0.469 Uiso 1 1 calc R U . . .
H8B_1 H 0.646804 0.351934 0.826376 0.469 Uiso 1 1 calc R U . . .
H8C_1 H 0.615798 0.321757 0.781951 0.469 Uiso 1 1 calc R U . . .
C1_2 C 0.6907(4) 0.3785(4) 0.5701(3) 0.134(3) Uani 1 1 d D U . . .
H1A_2 H 0.693492 0.349093 0.592372 0.161 Uiso 1 1 d R U . . .
H1B_2 H 0.649602 0.381653 0.553942 0.161 Uiso 1 1 d R U . . .
C2_2 C 0.7103(5) 0.3641(4) 0.5315(4) 0.181(4) Uani 1 1 d D U . . .
H2_2 H 0.686185 0.388760 0.508411 0.217 Uiso 1 1 calc R U . . .
C3_2 C 0.6955(5) 0.3040(4) 0.5156(5) 0.220(5) Uani 1 1 d D U . . .
H3A_2 H 0.708440 0.298077 0.489634 0.264 Uiso 1 1 calc R U . . .
H3B_2 H 0.716828 0.277007 0.537633 0.264 Uiso 1 1 calc R U . . .
C4_2 C 0.6322(6) 0.2912(5) 0.5054(6) 0.267(8) Uani 1 1 d D U . . .
H4A_2 H 0.625406 0.251525 0.496156 0.401 Uiso 1 1 calc R U . . .
H4B_2 H 0.610930 0.316383 0.482532 0.401 Uiso 1 1 calc R U . . .
H4C_2 H 0.618966 0.297201 0.530947 0.401 Uiso 1 1 calc R U . . .
C5_2 C 0.7693(5) 0.3812(6) 0.5348(4) 0.237(5) Uani 1 1 d D U . . .
H5A_2 H 0.795069 0.361504 0.559669 0.284 Uiso 1 1 calc R U . . .
H5B_2 H 0.772705 0.422506 0.540827 0.284 Uiso 1 1 calc R U . . .
C6_2 C 0.7907(7) 0.3698(7) 0.4967(6) 0.293(6) Uani 1 1 d D U . . .
H6A_2 H 0.757934 0.358064 0.472515 0.351 Uiso 1 1 calc R U . . .
H6B_2 H 0.818621 0.337967 0.503269 0.351 Uiso 1 1 calc R U . . .
C7_2 C 0.8196(8) 0.4214(7) 0.4838(6) 0.319(7) Uani 1 1 d D U . . .
H7A_2 H 0.827964 0.449800 0.507129 0.383 Uiso 1 1 calc R U . . .
H7B_2 H 0.793384 0.439182 0.458122 0.383 Uiso 1 1 calc R U . . .
C8_2 C 0.8761(7) 0.4034(10) 0.4741(8) 0.366(9) Uani 1 1 d D U . . .
H8A_2 H 0.870982 0.377889 0.449567 0.550 Uiso 1 1 d R U . . .
H8B_2 H 0.902242 0.385779 0.499357 0.550 Uiso 1 1 d R U . . .
H8C_2 H 0.892432 0.439509 0.468047 0.550 Uiso 1 1 d R U . . .
C1_3 C 0.5423(5) 0.6090(5) 0.4610(4) 0.154(3) Uani 1 1 d D U . . .
H1A_3 H 0.556294 0.636468 0.484646 0.185 Uiso 1 1 calc R U . . .
H1B_3 H 0.499633 0.608989 0.453842 0.185 Uiso 1 1 calc R U . . .
C2_3 C 0.5591(4) 0.6311(4) 0.4228(4) 0.185(3) Uani 1 1 d D U . . .
H2_3 H 0.537260 0.608220 0.397721 0.222 Uiso 1 1 calc R U . . .
C3_3 C 0.5403(6) 0.6919(5) 0.4137(4) 0.246(5) Uani 1 1 d D U . . .
H3A_3 H 0.500157 0.695480 0.415587 0.296 Uiso 1 1 calc R U . . .
H3B_3 H 0.564831 0.716205 0.436352 0.296 Uiso 1 1 calc R U . . .
C4_3 C 0.5427(7) 0.7141(6) 0.3718(4) 0.261(5) Uani 1 1 d D U . . .
H4A_3 H 0.583491 0.721778 0.373117 0.313 Uiso 1 1 calc R U . . .
H4B_3 H 0.521848 0.750805 0.366630 0.313 Uiso 1 1 calc R U . . .
C5_3 C 0.5177(10) 0.6755(7) 0.3345(5) 0.319(7) Uani 1 1 d D U . . .
H5A_3 H 0.489454 0.649356 0.341563 0.383 Uiso 1 1 calc R U . . .
H5B_3 H 0.548756 0.652289 0.328482 0.383 Uiso 1 1 calc R U . . .
C6_3 C 0.4882(8) 0.7104(10) 0.2955(3) 0.388(11) Uani 1 1 d D U . . .
H6A_3 H 0.466297 0.741228 0.303842 0.582 Uiso 1 1 calc R U . . .
H6B_3 H 0.461995 0.685982 0.274464 0.582 Uiso 1 1 calc R U . . .
H6C_3 H 0.517350 0.726415 0.283026 0.582 Uiso 1 1 calc R U . . .
C7_3 C 0.6218(4) 0.6222(5) 0.4270(5) 0.238(4) Uani 1 1 d D U . . .
H7A_3 H 0.635475 0.588482 0.445195 0.286 Uiso 1 1 calc R U . . .
H7B_3 H 0.627011 0.614388 0.398439 0.286 Uiso 1 1 calc R U . . .
C8_3 C 0.6574(5) 0.6726(6) 0.4460(5) 0.295(5) Uani 1 1 d D U . . .
H8A_3 H 0.644731 0.686480 0.470661 0.354 Uiso 1 1 calc R U . . .
H8B_3 H 0.650737 0.703488 0.424548 0.354 Uiso 1 1 calc R U . . .
C9_3 C 0.7211(5) 0.6596(6) 0.4607(6) 0.337(6) Uani 1 1 d D U . . .
H9A_3 H 0.727426 0.619470 0.454080 0.405 Uiso 1 1 calc R U . . .
H9B_3 H 0.735012 0.664485 0.492072 0.405 Uiso 1 1 calc R U . . .
C10_3 C 0.7558(7) 0.6977(10) 0.4396(5) 0.406(7) Uani 1 1 d D U . . .
H10A_3 H 0.729185 0.720399 0.416942 0.487 Uiso 1 1 calc R U . . .
H10B_3 H 0.779713 0.674011 0.426069 0.487 Uiso 1 1 calc R U . . .
C11_3 C 0.7945(5) 0.7375(6) 0.4717(4) 0.445(9) Uani 1 1 d D U . . .
H11A_3 H 0.764713 0.767481 0.468027 0.534 Uiso 1 1 d R U . . .
H11B_3 H 0.802793 0.733181 0.503027 0.534 Uiso 1 1 d R U . . .
C12_3 C 0.8328(9) 0.7707(8) 0.4506(6) 0.482(11) Uani 1 1 d D U . . .
H12A_3 H 0.864803 0.743555 0.455968 0.723 Uiso 1 1 d R U . . .
H12B_3 H 0.819033 0.778595 0.419908 0.723 Uiso 1 1 d R U . . .
H12C_3 H 0.846063 0.806125 0.466028 0.723 Uiso 1 1 d R U . . .
C1_4 C 1.0166(4) 0.3807(4) 0.8271(2) 0.124(3) Uani 1 1 d D U . . .
H1A_4 H 1.047744 0.352085 0.835314 0.149 Uiso 1 1 calc R U . . .
H1B_4 H 1.032155 0.413726 0.815094 0.149 Uiso 1 1 calc R U . . .
C2_4 C 1.0027(5) 0.3996(5) 0.8664(3) 0.189(4) Uani 1 1 d D U . . .
H2_4 H 0.974243 0.431082 0.856540 0.227 Uiso 1 1 calc R U . . .
C3_4 C 0.9728(6) 0.3594(6) 0.8874(4) 0.238(5) Uani 1 1 d D U . . .
H3A_4 H 1.000689 0.330455 0.902731 0.286 Uiso 1 1 calc R U . . .
H3B_4 H 0.942453 0.339547 0.865349 0.286 Uiso 1 1 calc R U . . .
C4_4 C 0.9455(8) 0.3879(7) 0.9187(5) 0.287(6) Uani 1 1 d D U . . .
H4A_4 H 0.926008 0.423324 0.905979 0.344 Uiso 1 1 calc R U . . .
H4B_4 H 0.975863 0.398138 0.944989 0.344 Uiso 1 1 calc R U . . .
C5_4 C 0.9021(9) 0.3485(9) 0.9299(6) 0.348(7) Uani 1 1 d D U . . .
H5A_4 H 0.916247 0.308810 0.931327 0.418 Uiso 1 1 calc R U . . .
H5B_4 H 0.864990 0.350545 0.907413 0.418 Uiso 1 1 calc R U . . .
C6_4 C 0.8927(11) 0.3649(10) 0.9727(6) 0.391(9) Uani 1 1 d D U . . .
H6A_4 H 0.925987 0.385896 0.990157 0.587 Uiso 1 1 d R U . . .
H6B_4 H 0.886567 0.330666 0.988017 0.587 Uiso 1 1 d R U . . .
H6C_4 H 0.858347 0.388986 0.966897 0.587 Uiso 1 1 d R U . . .
C7_4 C 1.0533(5) 0.4280(5) 0.8976(3) 0.217(5) Uani 1 1 d D U . . .
H7A_4 H 1.047254 0.427202 0.926462 0.260 Uiso 1 1 calc R U . . .
H7B_4 H 1.088802 0.406152 0.898828 0.260 Uiso 1 1 calc R U . . .
C8_4 C 1.0615(7) 0.4875(5) 0.8860(5) 0.257(5) Uani 1 1 d D U . . .
H8A_4 H 1.025510 0.509224 0.883327 0.308 Uiso 1 1 calc R U . . .
H8B_4 H 1.070132 0.488487 0.858008 0.308 Uiso 1 1 calc R U . . .
C9_4 C 1.1107(7) 0.5151(5) 0.9197(5) 0.269(5) Uani 1 1 d D U . . .
H9A_4 H 1.105086 0.508639 0.948299 0.323 Uiso 1 1 calc R U . . .
H9B_4 H 1.147594 0.497207 0.919126 0.323 Uiso 1 1 calc R U . . .
C10_4 C 1.1134(9) 0.5773(5) 0.9120(6) 0.319(6) Uani 1 1 d D U . . .
H10A_4 H 1.074618 0.593768 0.908622 0.383 Uiso 1 1 calc R U . . .
H10B_4 H 1.123255 0.583102 0.884743 0.383 Uiso 1 1 calc R U . . .
C11_4 C 1.1558(8) 0.6093(6) 0.9463(5) 0.356(8) Uani 1 1 d D U . . .
H11A_4 H 1.194960 0.596378 0.946636 0.427 Uiso 1 1 d R U . . .
H11B_4 H 1.160080 0.599238 0.976536 0.427 Uiso 1 1 d R U . . .
C12_4 C 1.1496(9) 0.6733(6) 0.9367(6) 0.422(12) Uani 1 1 d D U . . .
H12A_4 H 1.129538 0.690542 0.955968 0.632 Uiso 1 1 d R U . . .
H12B_4 H 1.128748 0.682152 0.907038 0.632 Uiso 1 1 d R U . . .
H12C_4 H 1.188848 0.688542 0.943018 0.632 Uiso 1 1 d 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 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C17 S1 C14 90.9(4) . . ?
C19 S2 C16 88.5(4) . . ?
C28 S3 C31 88.6(4) . . ?
C30 S4 C33 90.6(4) . . ?
C18 N3 C1_1 118.0(7) . . ?
C25 N3 C18 108.2(6) . . ?
C25 N3 C1_1 133.1(6) . . ?
C24 N4 C1_2 130.5(7) . . ?
C29 N4 C24 107.0(6) . . ?
C29 N4 C1_2 120.9(7) . . ?
C26 N5 C21 115.6(8) . . ?
C27 N6 C22 114.6(8) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(13) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 F2 120.5(15) . . ?
C1 C2 C3 124.8(15) . . ?
C3 C2 F2 114.7(15) . . ?
F1 C3 C4 114.8(13) . . ?
C2 C3 F1 123.2(14) . . ?
C2 C3 C4 121.9(15) . . ?
C3 C4 H4 123.6 . . ?
C5 C4 C3 112.7(12) . . ?
C5 C4 H4 123.6 . . ?
C4 C5 C6 124.6(11) . . ?
C4 C5 C12 126.2(10) . . ?
C6 C5 C12 109.1(11) . . ?
C1 C6 C7 135.2(11) . . ?
C5 C6 C1 115.2(12) . . ?
C5 C6 C7 109.6(10) . . ?
C6 C7 C11 106.9(10) . . ?
C8 C7 C6 124.6(11) . . ?
C8 C7 C11 128.5(12) . . ?
C7 C8 C9 126.0(11) . . ?
C10 C8 C7 127.5(15) . . ?
C10 C8 C9 106.2(12) . . ?
N2 C9 C8 174(2) . . ?
N1 C10 C8 168.2(17) . . ?
C7 C11 C12 106.8(10) . . ?
C13 C11 C7 127.0(10) . . ?
C13 C11 C12 126.2(9) . . ?
O1 C12 C5 124.0(10) . . ?
O1 C12 C11 128.4(10) . . ?
C5 C12 C11 107.6(9) . . ?
C11 C13 H13 111.6 . . ?
C11 C13 C14 136.7(9) . . ?
C14 C13 H13 111.6 . . ?
C13 C14 S1 124.1(8) . . ?
C15 C14 S1 112.1(6) . . ?
C15 C14 C13 123.5(8) . . ?
C14 C15 C1_4 125.9(8) . . ?
C16 C15 C14 110.7(7) . . ?
C16 C15 C1_4 123.3(9) . . ?
C15 C16 S2 132.1(7) . . ?
C15 C16 C17 114.0(8) . . ?
C17 C16 S2 113.8(6) . . ?
C16 C17 S1 112.2(6) . . ?
C18 C17 S1 138.0(6) . . ?
C18 C17 C16 109.8(8) . . ?
C17 C18 N3 136.7(8) . . ?
C17 C18 C19 113.6(7) . . ?
C19 C18 N3 109.7(7) . . ?
C18 C19 S2 114.2(6) . . ?
C18 C19 C20 108.4(7) . . ?
C20 C19 S2 137.2(7) . . ?
C19 C20 C25 105.5(7) . . ?
C21 C20 C19 130.9(7) . . ?
C21 C20 C25 123.5(8) . . ?
N5 C21 C20 120.0(8) . . ?
N5 C21 C22 119.6(8) . . ?
C20 C21 C22 120.4(7) . . ?
N6 C22 C21 123.4(7) . . ?
N6 C22 C23 118.9(8) . . ?
C21 C22 C23 117.7(7) . . ?
C24 C23 C22 123.1(7) . . ?
C28 C23 C22 129.3(7) . . ?
C28 C23 C24 107.6(6) . . ?
N4 C24 C23 107.9(7) . . ?
N4 C24 C25 132.7(7) . . ?
C23 C24 C25 119.4(7) . . ?
N3 C25 C20 108.2(7) . . ?
N3 C25 C24 136.0(7) . . ?
C24 C25 C20 115.9(7) . . ?
N5 C26 Cl06 114.4(8) . . ?
N5 C26 C27 123.2(8) . . ?
C27 C26 Cl06 122.3(8) . . ?
N6 C27 Cl05 116.7(9) . . ?
N6 C27 C26 123.6(9) . . ?
C26 C27 Cl05 119.7(8) . . ?
C23 C28 S3 138.6(6) . . ?
C29 C28 S3 114.4(6) . . ?
C29 C28 C23 107.1(7) . . ?
N4 C29 C28 110.4(7) . . ?
N4 C29 C30 136.8(7) . . ?
C28 C29 C30 112.7(7) . . ?
C29 C30 S4 137.3(6) . . ?
C31 C30 S4 111.8(6) . . ?
C31 C30 C29 110.9(7) . . ?
C30 C31 S3 113.4(6) . . ?
C30 C31 C32 115.0(7) . . ?
C32 C31 S3 131.6(6) . . ?
C31 C32 C1_3 123.5(9) . . ?
C33 C32 C31 109.2(7) . . ?
C33 C32 C1_3 127.2(8) . . ?
C32 C33 S4 113.3(6) . . ?
C32 C33 C34 121.4(7) . . ?
C34 C33 S4 125.3(6) . . ?
C33 C34 H34 111.5 . . ?
C35 C34 C33 136.9(8) . . ?
C35 C34 H34 111.5 . . ?
C34 C35 C36 126.3(7) . . ?
C34 C35 C43 127.6(8) . . ?
C43 C35 C36 106.0(8) . . ?
O2 C36 C35 127.3(8) . . ?
O2 C36 C37 124.5(8) . . ?
C37 C36 C35 108.1(7) . . ?
C38 C37 C36 127.8(9) . . ?
C38 C37 C42 123.5(9) . . ?
C42 C37 C36 108.8(8) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.1(10) . . ?
C39 C38 H38 120.9 . . ?
F3 C39 C38 122.1(10) . . ?
F3 C39 C40 117.7(9) . . ?
C40 C39 C38 120.2(10) . . ?
F4 C40 C39 119.4(10) . . ?
C41 C40 F4 119.4(11) . . ?
C41 C40 C39 121.2(10) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(10) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 115.9(9) . . ?
C37 C42 C43 111.5(7) . . ?
C41 C42 C43 132.6(9) . . ?
C35 C43 C42 105.5(8) . . ?
C44 C43 C35 128.3(9) . . ?
C44 C43 C42 126.1(8) . . ?
C43 C44 C45 124.2(10) . . ?
C43 C44 C46 126.1(8) . . ?
C45 C44 C46 109.7(8) . . ?
N8 C45 C44 178.7(13) . . ?
N7 C46 C44 178.4(12) . . ?
N3 C1_1 H1A_1 96.8 . . ?
N3 C1_1 H1B_1 115.1 . . ?
N3 C1_1 C2_1 114.3(7) . . ?
H1A_1 C1_1 H1B_1 107.7 . . ?
C2_1 C1_1 H1A_1 102.6 . . ?
C2_1 C1_1 H1B_1 117.0 . . ?
C1_1 C2_1 H2_1 104.8 . . ?
C1_1 C2_1 C3_1 113.4(6) . . ?
C3_1 C2_1 H2_1 104.8 . . ?
C5_1 C2_1 C1_1 113.3(7) . . ?
C5_1 C2_1 H2_1 104.8 . . ?
C5_1 C2_1 C3_1 114.5(7) . . ?
C2_1 C3_1 H3A_1 108.6 . . ?
C2_1 C3_1 H3B_1 108.6 . . ?
H3A_1 C3_1 H3B_1 107.6 . . ?
C4_1 C3_1 C2_1 114.5(8) . . ?
C4_1 C3_1 H3A_1 108.6 . . ?
C4_1 C3_1 H3B_1 108.6 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 108.9 . . ?
C2_1 C5_1 H5B_1 108.9 . . ?
H5A_1 C5_1 H5B_1 107.7 . . ?
C6_1 C5_1 C2_1 113.5(7) . . ?
C6_1 C5_1 H5A_1 108.9 . . ?
C6_1 C5_1 H5B_1 108.9 . . ?
C5_1 C6_1 H6A_1 109.0 . . ?
C5_1 C6_1 H6B_1 109.0 . . ?
C5_1 C6_1 C7_1 113.1(9) . . ?
H6A_1 C6_1 H6B_1 107.8 . . ?
C7_1 C6_1 H6A_1 109.0 . . ?
C7_1 C6_1 H6B_1 109.0 . . ?
C6_1 C7_1 H7A_1 109.9 . . ?
C6_1 C7_1 H7B_1 109.9 . . ?
C6_1 C7_1 C8_1 108.7(9) . . ?
H7A_1 C7_1 H7B_1 108.3 . . ?
C8_1 C7_1 H7A_1 109.9 . . ?
C8_1 C7_1 H7B_1 109.9 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N4 C1_2 H1A_2 117.4 . . ?
N4 C1_2 H1B_2 97.4 . . ?
N4 C1_2 C2_2 115.4(8) . . ?
H1A_2 C1_2 H1B_2 107.3 . . ?
C2_2 C1_2 H1A_2 118.9 . . ?
C2_2 C1_2 H1B_2 94.1 . . ?
C1_2 C2_2 H2_2 104.4 . . ?
C1_2 C2_2 C3_2 113.5(7) . . ?
C3_2 C2_2 H2_2 104.4 . . ?
C5_2 C2_2 C1_2 113.9(7) . . ?
C5_2 C2_2 H2_2 104.4 . . ?
C5_2 C2_2 C3_2 114.6(7) . . ?
C2_2 C3_2 H3A_2 108.9 . . ?
C2_2 C3_2 H3B_2 108.9 . . ?
H3A_2 C3_2 H3B_2 107.8 . . ?
C4_2 C3_2 C2_2 113.2(8) . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 108.2 . . ?
C2_2 C5_2 H5B_2 108.2 . . ?
C2_2 C5_2 C6_2 116.5(8) . . ?
H5A_2 C5_2 H5B_2 107.3 . . ?
C6_2 C5_2 H5A_2 108.2 . . ?
C6_2 C5_2 H5B_2 108.2 . . ?
C5_2 C6_2 H6A_2 109.2 . . ?
C5_2 C6_2 H6B_2 109.2 . . ?
C5_2 C6_2 C7_2 112.2(9) . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
C7_2 C6_2 H6A_2 109.2 . . ?
C7_2 C6_2 H6B_2 109.2 . . ?
C6_2 C7_2 H7A_2 109.7 . . ?
C6_2 C7_2 H7B_2 109.7 . . ?
C6_2 C7_2 C8_2 109.7(9) . . ?
H7A_2 C7_2 H7B_2 108.2 . . ?
C8_2 C7_2 H7A_2 109.7 . . ?
C8_2 C7_2 H7B_2 109.7 . . ?
C7_2 C8_2 H8A_2 114.6 . . ?
C7_2 C8_2 H8B_2 110.2 . . ?
C7_2 C8_2 H8C_2 103.4 . . ?
H8A_2 C8_2 H8B_2 109.4 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C32 C1_3 H1A_3 107.7 . . ?
C32 C1_3 H1B_3 107.7 . . ?
C32 C1_3 C2_3 118.3(9) . . ?
H1A_3 C1_3 H1B_3 107.1 . . ?
C2_3 C1_3 H1A_3 107.7 . . ?
C2_3 C1_3 H1B_3 107.7 . . ?
C1_3 C2_3 H2_3 106.8 . . ?
C3_3 C2_3 C1_3 110.9(8) . . ?
C3_3 C2_3 H2_3 106.8 . . ?
C7_3 C2_3 C1_3 111.9(7) . . ?
C7_3 C2_3 H2_3 106.8 . . ?
C7_3 C2_3 C3_3 113.2(7) . . ?
C2_3 C3_3 H3A_3 108.4 . . ?
C2_3 C3_3 H3B_3 108.4 . . ?
H3A_3 C3_3 H3B_3 107.5 . . ?
C4_3 C3_3 C2_3 115.5(8) . . ?
C4_3 C3_3 H3A_3 108.4 . . ?
C4_3 C3_3 H3B_3 108.4 . . ?
C3_3 C4_3 H4A_3 108.5 . . ?
C3_3 C4_3 H4B_3 108.5 . . ?
C3_3 C4_3 C5_3 115.0(9) . . ?
H4A_3 C4_3 H4B_3 107.5 . . ?
C5_3 C4_3 H4A_3 108.5 . . ?
C5_3 C4_3 H4B_3 108.5 . . ?
C4_3 C5_3 H5A_3 109.7 . . ?
C4_3 C5_3 H5B_3 109.7 . . ?
C4_3 C5_3 C6_3 109.9(9) . . ?
H5A_3 C5_3 H5B_3 108.2 . . ?
C6_3 C5_3 H5A_3 109.7 . . ?
C6_3 C5_3 H5B_3 109.7 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_3 C7_3 H7A_3 109.2 . . ?
C2_3 C7_3 H7B_3 109.2 . . ?
H7A_3 C7_3 H7B_3 107.9 . . ?
C8_3 C7_3 C2_3 112.1(8) . . ?
C8_3 C7_3 H7A_3 109.2 . . ?
C8_3 C7_3 H7B_3 109.2 . . ?
C7_3 C8_3 H8A_3 109.0 . . ?
C7_3 C8_3 H8B_3 109.0 . . ?
C7_3 C8_3 C9_3 112.9(9) . . ?
H8A_3 C8_3 H8B_3 107.8 . . ?
C9_3 C8_3 H8A_3 109.0 . . ?
C9_3 C8_3 H8B_3 109.0 . . ?
C8_3 C9_3 H9A_3 109.2 . . ?
C8_3 C9_3 H9B_3 109.2 . . ?
C8_3 C9_3 C10_3 112.2(9) . . ?
H9A_3 C9_3 H9B_3 107.9 . . ?
C10_3 C9_3 H9A_3 109.2 . . ?
C10_3 C9_3 H9B_3 109.2 . . ?
C9_3 C10_3 H10A_3 109.4 . . ?
C9_3 C10_3 H10B_3 109.4 . . ?
C9_3 C10_3 C11_3 111.3(9) . . ?
H10A_3 C10_3 H10B_3 108.0 . . ?
C11_3 C10_3 H10A_3 109.4 . . ?
C11_3 C10_3 H10B_3 109.4 . . ?
C10_3 C11_3 H11A_3 94.0 . . ?
C10_3 C11_3 H11B_3 124.0 . . ?
H11A_3 C11_3 H11B_3 97.5 . . ?
C12_3 C11_3 C10_3 110.0(8) . . ?
C12_3 C11_3 H11A_3 95.2 . . ?
C12_3 C11_3 H11B_3 123.0 . . ?
C11_3 C12_3 H12A_3 97.6 . . ?
C11_3 C12_3 H12B_3 118.9 . . ?
C11_3 C12_3 H12C_3 111.1 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C15 C1_4 H1A_4 108.0 . . ?
C15 C1_4 H1B_4 108.0 . . ?
H1A_4 C1_4 H1B_4 107.2 . . ?
C2_4 C1_4 C15 117.2(8) . . ?
C2_4 C1_4 H1A_4 108.0 . . ?
C2_4 C1_4 H1B_4 108.0 . . ?
C1_4 C2_4 H2_4 104.2 . . ?
C1_4 C2_4 C7_4 112.4(7) . . ?
C3_4 C2_4 C1_4 117.9(8) . . ?
C3_4 C2_4 H2_4 104.2 . . ?
C3_4 C2_4 C7_4 112.3(8) . . ?
C7_4 C2_4 H2_4 104.2 . . ?
C2_4 C3_4 H3A_4 109.0 . . ?
C2_4 C3_4 H3B_4 109.0 . . ?
C2_4 C3_4 C4_4 112.9(9) . . ?
H3A_4 C3_4 H3B_4 107.8 . . ?
C4_4 C3_4 H3A_4 109.0 . . ?
C4_4 C3_4 H3B_4 109.0 . . ?
C3_4 C4_4 H4A_4 109.6 . . ?
C3_4 C4_4 H4B_4 109.6 . . ?
C3_4 C4_4 C5_4 110.4(9) . . ?
H4A_4 C4_4 H4B_4 108.1 . . ?
C5_4 C4_4 H4A_4 109.6 . . ?
C5_4 C4_4 H4B_4 109.6 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 C6_4 110.6(9) . . ?
H5A_4 C5_4 H5B_4 108.1 . . ?
C6_4 C5_4 H5A_4 109.5 . . ?
C6_4 C5_4 H5B_4 109.5 . . ?
C5_4 C6_4 H6A_4 110.8 . . ?
C5_4 C6_4 H6B_4 109.9 . . ?
C5_4 C6_4 H6C_4 107.6 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C2_4 C7_4 H7A_4 109.1 . . ?
C2_4 C7_4 H7B_4 109.1 . . ?
H7A_4 C7_4 H7B_4 107.8 . . ?
C8_4 C7_4 C2_4 112.7(8) . . ?
C8_4 C7_4 H7A_4 109.1 . . ?
C8_4 C7_4 H7B_4 109.1 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 C9_4 110.5(9) . . ?
H8A_4 C8_4 H8B_4 108.1 . . ?
C9_4 C8_4 H8A_4 109.5 . . ?
C9_4 C8_4 H8B_4 109.5 . . ?
C8_4 C9_4 H9A_4 109.4 . . ?
C8_4 C9_4 H9B_4 109.4 . . ?
H9A_4 C9_4 H9B_4 108.0 . . ?
C10_4 C9_4 C8_4 111.0(9) . . ?
C10_4 C9_4 H9A_4 109.4 . . ?
C10_4 C9_4 H9B_4 109.4 . . ?
C9_4 C10_4 H10A_4 108.5 . . ?
C9_4 C10_4 H10B_4 108.5 . . ?
C9_4 C10_4 C11_4 114.9(10) . . ?
H10A_4 C10_4 H10B_4 107.5 . . ?
C11_4 C10_4 H10A_4 108.5 . . ?
C11_4 C10_4 H10B_4 108.5 . . ?
C10_4 C11_4 H11A_4 107.9 . . ?
C10_4 C11_4 H11B_4 119.1 . . ?
C10_4 C11_4 C12_4 109.4(9) . . ?
H11A_4 C11_4 H11B_4 94.5 . . ?
C12_4 C11_4 H11A_4 110.0 . . ?
C12_4 C11_4 H11B_4 114.5 . . ?
C11_4 C12_4 H12A_4 108.2 . . ?
C11_4 C12_4 H12B_4 113.8 . . ?
C11_4 C12_4 H12C_4 106.3 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
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
Cl05 C27 1.730(10) . ?
Cl06 C26 1.735(9) . ?
S1 C14 1.767(8) . ?
S1 C17 1.701(9) . ?
S2 C16 1.753(9) . ?
S2 C19 1.710(8) . ?
S3 C28 1.719(8) . ?
S3 C31 1.763(8) . ?
S4 C30 1.705(8) . ?
S4 C33 1.754(8) . ?
F1 C3 1.387(15) . ?
F2 C2 1.372(13) . ?
F3 C39 1.323(11) . ?
F4 C40 1.348(10) . ?
O1 C12 1.224(10) . ?
O2 C36 1.219(9) . ?
N1 C10 1.214(15) . ?
N2 C9 1.188(18) . ?
N3 C18 1.396(9) . ?
N3 C25 1.382(10) . ?
N3 C1_1 1.477(9) . ?
N4 C24 1.399(9) . ?
N4 C29 1.371(9) . ?
N4 C1_2 1.484(9) . ?
N5 C21 1.362(9) . ?
N5 C26 1.335(12) . ?
N6 C22 1.362(10) . ?
N6 C27 1.306(11) . ?
N7 C46 1.123(12) . ?
N8 C45 1.135(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.260(17) . ?
C1 C6 1.429(14) . ?
C2 C3 1.335(18) . ?
C3 C4 1.420(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(15) . ?
C5 C6 1.405(14) . ?
C5 C12 1.450(13) . ?
C6 C7 1.461(15) . ?
C7 C8 1.368(15) . ?
C7 C11 1.473(12) . ?
C8 C9 1.417(19) . ?
C8 C10 1.335(15) . ?
C11 C12 1.477(13) . ?
C11 C13 1.335(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(12) . ?
C14 C15 1.409(12) . ?
C15 C16 1.398(11) . ?
C15 C1_4 1.487(10) . ?
C16 C17 1.413(10) . ?
C17 C18 1.382(11) . ?
C18 C19 1.387(11) . ?
C19 C20 1.418(11) . ?
C20 C21 1.375(11) . ?
C20 C25 1.463(10) . ?
C21 C22 1.415(11) . ?
C22 C23 1.427(10) . ?
C23 C24 1.409(10) . ?
C23 C28 1.396(10) . ?
C24 C25 1.445(10) . ?
C26 C27 1.382(14) . ?
C28 C29 1.381(10) . ?
C29 C30 1.403(10) . ?
C30 C31 1.392(10) . ?
C31 C32 1.411(10) . ?
C32 C33 1.396(11) . ?
C32 C1_3 1.454(12) . ?
C33 C34 1.397(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(11) . ?
C35 C36 1.510(12) . ?
C35 C43 1.487(11) . ?
C36 C37 1.471(11) . ?
C37 C38 1.343(12) . ?
C37 C42 1.367(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(12) . ?
C39 C40 1.372(14) . ?
C40 C41 1.298(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.427(11) . ?
C42 C43 1.509(12) . ?
C43 C44 1.342(12) . ?
C44 C45 1.425(12) . ?
C44 C46 1.459(14) . ?
C1_1 H1A_1 0.9899 . ?
C1_1 H1B_1 0.9902 . ?
C1_1 C2_1 1.498(8) . ?
C2_1 H2_1 1.0000 . ?
C2_1 C3_1 1.503(8) . ?
C2_1 C5_1 1.496(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.487(9) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C5_1 C6_1 1.492(8) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 C7_1 1.517(9) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.538(9) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C1_2 H1A_2 0.9903 . ?
C1_2 H1B_2 0.9899 . ?
C1_2 C2_2 1.499(8) . ?
C2_2 H2_2 1.0000 . ?
C2_2 C3_2 1.514(8) . ?
C2_2 C5_2 1.454(8) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.501(9) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C5_2 C6_2 1.494(9) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C6_2 C7_2 1.517(9) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C7_2 C8_2 1.542(9) . ?
C8_2 H8A_2 0.9798 . ?
C8_2 H8B_2 0.9803 . ?
C8_2 H8C_2 0.9791 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C2_3 1.505(8) . ?
C2_3 H2_3 1.0000 . ?
C2_3 C3_3 1.504(8) . ?
C2_3 C7_3 1.497(8) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.479(9) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C4_3 C5_3 1.504(9) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C5_3 C6_3 1.515(9) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C7_3 C8_3 1.496(9) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C8_3 C9_3 1.510(9) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C9_3 C10_3 1.515(10) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C10_3 C11_3 1.516(9) . ?
C11_3 H11A_3 0.9901 . ?
C11_3 H11B_3 0.9900 . ?
C11_3 C12_3 1.514(9) . ?
C12_3 H12A_3 0.9799 . ?
C12_3 H12B_3 0.9805 . ?
C12_3 H12C_3 0.9798 . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.477(8) . ?
C2_4 H2_4 1.0000 . ?
C2_4 C3_4 1.468(8) . ?
C2_4 C7_4 1.513(8) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.515(9) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C4_4 C5_4 1.519(9) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.520(9) . ?
C6_4 H6A_4 0.9802 . ?
C6_4 H6B_4 0.9798 . ?
C6_4 H6C_4 0.9798 . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C7_4 C8_4 1.479(9) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C8_4 C9_4 1.521(9) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C9_4 C10_4 1.490(9) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C10_4 C11_4 1.494(9) . ?
C11_4 H11A_4 0.9899 . ?
C11_4 H11B_4 0.9901 . ?
C11_4 C12_4 1.537(10) . ?
C12_4 H12A_4 0.9807 . ?
C12_4 H12B_4 0.9802 . ?
C12_4 H12C_4 0.9802 . ?
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
Cl06 C26 C27 Cl05 1.6(16) . . . . ?
Cl06 C26 C27 N6 -179.8(9) . . . . ?
S1 C14 C15 C16 0.4(11) . . . . ?
S1 C14 C15 C1_4 179.8(8) . . . . ?
S1 C17 C18 N3 2(2) . . . . ?
S1 C17 C18 C19 -177.5(9) . . . . ?
S2 C16 C17 S1 177.9(5) . . . . ?
S2 C16 C17 C18 0.2(11) . . . . ?
S2 C19 C20 C21 -6.3(19) . . . . ?
S2 C19 C20 C25 176.6(9) . . . . ?
S3 C28 C29 N4 -177.8(6) . . . . ?
S3 C28 C29 C30 -0.8(11) . . . . ?
S3 C31 C32 C33 -178.0(7) . . . . ?
S3 C31 C32 C1_3 -0.3(15) . . . . ?
S4 C30 C31 S3 179.9(5) . . . . ?
S4 C30 C31 C32 0.2(11) . . . . ?
S4 C33 C34 C35 1.3(16) . . . . ?
F1 C3 C4 C5 179.7(9) . . . . ?
F2 C2 C3 F1 -1.9(18) . . . . ?
F2 C2 C3 C4 -177.4(10) . . . . ?
F3 C39 C40 F4 -0.8(16) . . . . ?
F3 C39 C40 C41 178.2(10) . . . . ?
F4 C40 C41 C42 -179.4(9) . . . . ?
O2 C36 C37 C38 4.7(17) . . . . ?
O2 C36 C37 C42 -177.2(9) . . . . ?
N3 C18 C19 S2 -178.5(6) . . . . ?
N3 C18 C19 C20 -2.2(11) . . . . ?
N3 C1_1 C2_1 C3_1 173.1(9) . . . . ?
N3 C1_1 C2_1 C5_1 -54.2(12) . . . . ?
N4 C24 C25 N3 0.3(19) . . . . ?
N4 C24 C25 C20 -179.0(9) . . . . ?
N4 C29 C30 S4 -3.5(19) . . . . ?
N4 C29 C30 C31 176.6(10) . . . . ?
N4 C1_2 C2_2 C3_2 -174.4(9) . . . . ?
N4 C1_2 C2_2 C5_2 52.0(13) . . . . ?
N5 C21 C22 N6 0.3(15) . . . . ?
N5 C21 C22 C23 179.9(8) . . . . ?
N5 C26 C27 Cl05 -176.2(9) . . . . ?
N5 C26 C27 N6 2(2) . . . . ?
N6 C22 C23 C24 178.5(9) . . . . ?
N6 C22 C23 C28 -0.3(15) . . . . ?
C1 C2 C3 F1 178.1(13) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C1 C6 C7 C8 -1(2) . . . . ?
C1 C6 C7 C11 177.3(12) . . . . ?
C2 C1 C6 C5 -2.4(18) . . . . ?
C2 C1 C6 C7 179.5(14) . . . . ?
C2 C3 C4 C5 -4.5(16) . . . . ?
C3 C4 C5 C6 3.1(16) . . . . ?
C3 C4 C5 C12 179.9(10) . . . . ?
C4 C5 C6 C1 0.1(17) . . . . ?
C4 C5 C6 C7 178.7(10) . . . . ?
C4 C5 C12 O1 2.3(18) . . . . ?
C4 C5 C12 C11 -178.6(10) . . . . ?
C5 C6 C7 C8 -178.9(11) . . . . ?
C5 C6 C7 C11 -0.9(12) . . . . ?
C6 C1 C2 F2 -178.9(10) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C5 C12 O1 179.5(10) . . . . ?
C6 C5 C12 C11 -1.4(12) . . . . ?
C6 C7 C8 C9 174.2(13) . . . . ?
C6 C7 C8 C10 0(2) . . . . ?
C6 C7 C11 C12 0.0(11) . . . . ?
C6 C7 C11 C13 179.2(11) . . . . ?
C7 C8 C10 N1 -18(9) . . . . ?
C7 C11 C12 O1 179.8(10) . . . . ?
C7 C11 C12 C5 0.8(11) . . . . ?
C7 C11 C13 C14 -179.3(11) . . . . ?
C8 C7 C11 C12 177.9(11) . . . . ?
C8 C7 C11 C13 -2.8(19) . . . . ?
C9 C8 C10 N1 167(8) . . . . ?
C11 C7 C8 C9 -3(2) . . . . ?
C11 C7 C8 C10 -177.3(13) . . . . ?
C11 C13 C14 S1 -5.3(19) . . . . ?
C11 C13 C14 C15 -178.6(12) . . . . ?
C12 C5 C6 C1 -177.2(9) . . . . ?
C12 C5 C6 C7 1.5(13) . . . . ?
C12 C11 C13 C14 0(2) . . . . ?
C13 C11 C12 O1 0.6(19) . . . . ?
C13 C11 C12 C5 -178.4(10) . . . . ?
C13 C14 C15 C16 174.4(9) . . . . ?
C13 C14 C15 C1_4 -6.2(17) . . . . ?
C14 S1 C17 C16 -0.2(8) . . . . ?
C14 S1 C17 C18 176.6(11) . . . . ?
C14 C15 C16 S2 -177.4(8) . . . . ?
C14 C15 C16 C17 -0.6(13) . . . . ?
C14 C15 C1_4 C2_4 -97.6(13) . . . . ?
C15 C16 C17 S1 0.5(11) . . . . ?
C15 C16 C17 C18 -177.2(9) . . . . ?
C15 C1_4 C2_4 C3_4 51.2(16) . . . . ?
C15 C1_4 C2_4 C7_4 -175.7(9) . . . . ?
C16 S2 C19 C18 -0.6(8) . . . . ?
C16 S2 C19 C20 -175.5(11) . . . . ?
C16 C15 C1_4 C2_4 81.6(13) . . . . ?
C16 C17 C18 N3 178.5(10) . . . . ?
C16 C17 C18 C19 -0.7(12) . . . . ?
C17 S1 C14 C13 -174.1(9) . . . . ?
C17 S1 C14 C15 -0.1(8) . . . . ?
C17 C18 C19 S2 0.9(12) . . . . ?
C17 C18 C19 C20 177.2(8) . . . . ?
C18 N3 C25 C20 -0.9(10) . . . . ?
C18 N3 C25 C24 179.8(10) . . . . ?
C18 N3 C1_1 C2_1 95.2(10) . . . . ?
C18 C19 C20 C21 178.6(10) . . . . ?
C18 C19 C20 C25 1.6(11) . . . . ?
C19 S2 C16 C15 177.0(11) . . . . ?
C19 S2 C16 C17 0.3(8) . . . . ?
C19 C20 C21 N5 3.1(17) . . . . ?
C19 C20 C21 C22 -177.9(10) . . . . ?
C19 C20 C25 N3 -0.4(10) . . . . ?
C19 C20 C25 C24 179.1(8) . . . . ?
C20 C21 C22 N6 -178.6(9) . . . . ?
C20 C21 C22 C23 0.9(14) . . . . ?
C21 N5 C26 Cl06 179.1(7) . . . . ?
C21 N5 C26 C27 -2.9(17) . . . . ?
C21 C20 C25 N3 -177.7(9) . . . . ?
C21 C20 C25 C24 1.7(14) . . . . ?
C21 C22 C23 C24 -1.1(14) . . . . ?
C21 C22 C23 C28 -179.9(9) . . . . ?
C22 N6 C27 Cl05 178.3(7) . . . . ?
C22 N6 C27 C26 -0.3(16) . . . . ?
C22 C23 C24 N4 179.4(8) . . . . ?
C22 C23 C24 C25 1.6(14) . . . . ?
C22 C23 C28 S3 -2.5(17) . . . . ?
C22 C23 C28 C29 179.5(9) . . . . ?
C23 C24 C25 N3 177.5(10) . . . . ?
C23 C24 C25 C20 -1.8(13) . . . . ?
C23 C28 C29 N4 0.7(10) . . . . ?
C23 C28 C29 C30 177.8(8) . . . . ?
C24 N4 C29 C28 -1.7(10) . . . . ?
C24 N4 C29 C30 -177.7(11) . . . . ?
C24 N4 C1_2 C2_2 -98.3(12) . . . . ?
C24 C23 C28 S3 178.5(8) . . . . ?
C24 C23 C28 C29 0.6(11) . . . . ?
C25 N3 C18 C17 -177.3(11) . . . . ?
C25 N3 C18 C19 1.9(11) . . . . ?
C25 N3 C1_1 C2_1 -73.9(12) . . . . ?
C25 C20 C21 N5 179.7(9) . . . . ?
C25 C20 C21 C22 -1.3(15) . . . . ?
C26 N5 C21 C20 -179.5(10) . . . . ?
C26 N5 C21 C22 1.6(14) . . . . ?
C27 N6 C22 C21 -1.0(14) . . . . ?
C27 N6 C22 C23 179.4(9) . . . . ?
C28 S3 C31 C30 -0.1(7) . . . . ?
C28 S3 C31 C32 179.5(9) . . . . ?
C28 C23 C24 N4 -1.6(11) . . . . ?
C28 C23 C24 C25 -179.4(8) . . . . ?
C28 C29 C30 S4 -179.6(8) . . . . ?
C28 C29 C30 C31 0.6(11) . . . . ?
C29 N4 C24 C23 2.0(10) . . . . ?
C29 N4 C24 C25 179.4(10) . . . . ?
C29 N4 C1_2 C2_2 65.2(11) . . . . ?
C29 C30 C31 S3 -0.3(10) . . . . ?
C29 C30 C31 C32 -180.0(8) . . . . ?
C30 S4 C33 C32 2.5(7) . . . . ?
C30 S4 C33 C34 -178.9(8) . . . . ?
C30 C31 C32 C33 1.7(11) . . . . ?
C30 C31 C32 C1_3 179.4(9) . . . . ?
C31 S3 C28 C23 -177.4(11) . . . . ?
C31 S3 C28 C29 0.5(7) . . . . ?
C31 C32 C33 S4 -2.8(10) . . . . ?
C31 C32 C33 C34 178.6(8) . . . . ?
C31 C32 C1_3 C2_3 100.1(13) . . . . ?
C32 C33 C34 C35 179.8(10) . . . . ?
C32 C1_3 C2_3 C3_3 -173.8(10) . . . . ?
C32 C1_3 C2_3 C7_3 -46.3(13) . . . . ?
C33 S4 C30 C29 178.7(11) . . . . ?
C33 S4 C30 C31 -1.5(7) . . . . ?
C33 C32 C1_3 C2_3 -82.6(13) . . . . ?
C33 C34 C35 C36 -1.0(18) . . . . ?
C33 C34 C35 C43 -179.7(10) . . . . ?
C34 C35 C36 O2 -2.1(17) . . . . ?
C34 C35 C36 C37 -178.9(9) . . . . ?
C34 C35 C43 C42 179.2(9) . . . . ?
C34 C35 C43 C44 -2.4(17) . . . . ?
C35 C36 C37 C38 -178.4(10) . . . . ?
C35 C36 C37 C42 -0.4(11) . . . . ?
C35 C43 C44 C45 175.7(9) . . . . ?
C35 C43 C44 C46 -1.7(17) . . . . ?
C36 C35 C43 C42 0.3(10) . . . . ?
C36 C35 C43 C44 178.7(10) . . . . ?
C36 C37 C38 C39 179.7(9) . . . . ?
C36 C37 C42 C41 -178.4(8) . . . . ?
C36 C37 C42 C43 0.6(11) . . . . ?
C37 C38 C39 F3 -179.9(10) . . . . ?
C37 C38 C39 C40 -1.9(16) . . . . ?
C37 C42 C43 C35 -0.6(11) . . . . ?
C37 C42 C43 C44 -179.0(10) . . . . ?
C38 C37 C42 C41 -0.2(15) . . . . ?
C38 C37 C42 C43 178.8(9) . . . . ?
C38 C39 C40 F4 -178.9(9) . . . . ?
C38 C39 C40 C41 0.2(18) . . . . ?
C39 C40 C41 C42 1.6(18) . . . . ?
C40 C41 C42 C37 -1.6(15) . . . . ?
C40 C41 C42 C43 179.7(11) . . . . ?
C41 C42 C43 C35 178.2(10) . . . . ?
C41 C42 C43 C44 -0.3(17) . . . . ?
C42 C37 C38 C39 1.9(16) . . . . ?
C42 C43 C44 C45 -6.2(16) . . . . ?
C42 C43 C44 C46 176.4(10) . . . . ?
C43 C35 C36 O2 176.7(9) . . . . ?
C43 C35 C36 C37 0.0(10) . . . . ?
C1_1 N3 C18 C17 11.1(16) . . . . ?
C1_1 N3 C18 C19 -169.7(8) . . . . ?
C1_1 N3 C25 C20 168.9(9) . . . . ?
C1_1 N3 C25 C24 -10.4(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 38.6(18) . . . . ?
C1_1 C2_1 C5_1 C6_1 171.5(11) . . . . ?
C2_1 C5_1 C6_1 C7_1 -166.5(14) . . . . ?
C3_1 C2_1 C5_1 C6_1 -56.3(15) . . . . ?
C5_1 C2_1 C3_1 C4_1 -93.4(17) . . . . ?
C5_1 C6_1 C7_1 C8_1 178.3(15) . . . . ?
C1_2 N4 C24 C23 167.2(9) . . . . ?
C1_2 N4 C24 C25 -15.4(17) . . . . ?
C1_2 N4 C29 C28 -168.6(8) . . . . ?
C1_2 N4 C29 C30 15.4(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 56.7(17) . . . . ?
C1_2 C2_2 C5_2 C6_2 -178.0(12) . . . . ?
C2_2 C5_2 C6_2 C7_2 131.3(15) . . . . ?
C3_2 C2_2 C5_2 C6_2 48.9(17) . . . . ?
C5_2 C2_2 C3_2 C4_2 -170.0(13) . . . . ?
C5_2 C6_2 C7_2 C8_2 135.4(16) . . . . ?
C1_3 C32 C33 S4 179.6(8) . . . . ?
C1_3 C32 C33 C34 1.0(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 -167.0(11) . . . . ?
C1_3 C2_3 C7_3 C8_3 -93.1(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 46(2) . . . . ?
C2_3 C7_3 C8_3 C9_3 165.5(12) . . . . ?
C3_3 C2_3 C7_3 C8_3 33.1(15) . . . . ?
C3_3 C4_3 C5_3 C6_3 144.4(16) . . . . ?
C7_3 C2_3 C3_3 C4_3 66.3(15) . . . . ?
C7_3 C8_3 C9_3 C10_3 122.7(14) . . . . ?
C8_3 C9_3 C10_3 C11_3 112.9(15) . . . . ?
C9_3 C10_3 C11_3 C12_3 174.3(16) . . . . ?
C1_4 C15 C16 S2 3.3(16) . . . . ?
C1_4 C15 C16 C17 -179.9(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 -163.1(14) . . . . ?
C1_4 C2_4 C7_4 C8_4 79.0(16) . . . . ?
C2_4 C3_4 C4_4 C5_4 164.2(16) . . . . ?
C2_4 C7_4 C8_4 C9_4 176.8(13) . . . . ?
C3_4 C2_4 C7_4 C8_4 -145.2(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 157.1(19) . . . . ?
C7_4 C2_4 C3_4 C4_4 63.8(18) . . . . ?
C7_4 C8_4 C9_4 C10_4 -171.0(19) . . . . ?
C8_4 C9_4 C10_4 C11_4 173.0(18) . . . . ?
C9_4 C10_4 C11_4 C12_4 -174(2) . . . . ?
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 0.000 0.500 -0.193 2364.5 303.4 ?
2 0.500 0.000 -0.275 2364.5 303.4 ?
