#------------------------------------------------------------------------------
#$Date: 2020-09-04 03:49:32 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038640.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_4038640
loop_
_publ_author_name
'Yang, Sheng-Yi'
'Tian, Qi-Sheng'
'Yu, You-Jun'
'Zou, Sheng-Nan'
'Li, Hong-Cheng'
'Khan, Aziz'
'Wu, Qian-Han'
'Jiang, Zuo-Quan'
'Liao, Liang-Sheng'
_publ_section_title
;
 Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular
 Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10628
_journal_page_last               10637
_journal_paper_doi               10.1021/acs.joc.0c01200
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C43 H27 N O2 S, C H Cl3'
_chemical_formula_sum            'C44 H28 Cl3 N O2 S'
_chemical_formula_weight         741.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4003(9)
_cell_length_b                   8.8494(4)
_cell_length_c                   21.4549(10)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.364
_cell_measurement_theta_min      2.243
_cell_volume                     3448.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.243
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1111 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.8982. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.454
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²+17.9718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4953
_reflns_number_total             6092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01200_si_002.cif
_cod_data_source_block           0613spiroso2tpa_0m
_cod_depositor_comments
'Adding full bibliography for 4038639--4038640.cif.'
_cod_database_code               4038640
_shelx_shelxl_version_number     2018/3
_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   0.971
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C45(H45)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C27(H27), C37(H37), C14(H14), C12(H12), C42(H42), C41(H41),
 C15(H15), C16(H16), C30(H30), C36(H36), C35(H35), C9(H9), C33(H33), C34(H34),
 C28(H28), C10(H10), C29(H29), C22(H22), C40(H40), C25(H25), C24(H24), C4(H4),
 C23(H23), C2(H2), C5(H5), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.92152(6) 0.52843(14) 0.58620(5) 0.0223(3) Uani 1 1 d . . . . .
Cl3 Cl 0.92682(8) 0.15923(16) 0.49363(6) 0.0371(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78121(9) 0.0394(2) 0.47038(7) 0.0539(5) Uani 1 1 d . . . . .
Cl1 Cl 0.88251(10) -0.12386(19) 0.42308(8) 0.0610(5) Uani 1 1 d . . . . .
O2 O 0.87225(18) 0.5542(4) 0.52016(15) 0.0267(8) Uani 1 1 d . . . . .
O1 O 0.99257(17) 0.4600(4) 0.59524(16) 0.0280(8) Uani 1 1 d . . . . .
N1 N 0.6565(2) 0.4968(4) 0.60940(16) 0.0149(7) Uani 1 1 d . . . . .
C38 C 0.6754(2) 0.4947(4) 0.72789(19) 0.0118(8) Uani 1 1 d . . . . .
C26 C 0.6354(2) 0.2603(5) 0.65745(19) 0.0126(8) Uani 1 1 d . . . . .
C13 C 0.7950(2) 0.2303(5) 0.77324(19) 0.0151(9) Uani 1 1 d . . . . .
C31 C 0.6371(2) 0.3434(5) 0.6030(2) 0.0134(8) Uani 1 1 d . . . . .
C32 C 0.6470(2) 0.5832(5) 0.55004(19) 0.0151(9) Uani 1 1 d . . . . .
C18 C 0.7249(2) 0.2419(4) 0.77551(18) 0.0116(8) Uani 1 1 d . . . . .
C20 C 0.6006(2) 0.2966(5) 0.7599(2) 0.0137(8) Uani 1 1 d . . . . .
C39 C 0.6949(2) 0.5731(5) 0.7875(2) 0.0153(9) Uani 1 1 d . . . . .
H39 H 0.692747 0.522530 0.825825 0.018 Uiso 1 1 calc R . . . .
C17 C 0.7073(2) 0.1738(5) 0.82679(19) 0.0137(8) Uani 1 1 d . . . . .
C11 C 0.8196(2) 0.3038(5) 0.72177(19) 0.0149(9) Uani 1 1 d . . . . .
C27 C 0.6144(2) 0.1082(5) 0.6481(2) 0.0164(9) Uani 1 1 d . . . . .
H27 H 0.612319 0.051800 0.685127 0.020 Uiso 1 1 calc R . . . .
C43 C 0.6763(2) 0.5710(5) 0.67116(19) 0.0125(8) Uani 1 1 d . . . . .
C19 C 0.6580(2) 0.3272(4) 0.72761(19) 0.0113(8) Uani 1 1 d . . . . .
C37 C 0.5779(2) 0.6390(5) 0.5129(2) 0.0164(9) Uani 1 1 d . . . . .
H37 H 0.537279 0.621565 0.526966 0.020 Uiso 1 1 calc R . . . .
C14 C 0.8473(2) 0.1444(5) 0.8230(2) 0.0170(9) Uani 1 1 d . . . . .
H14 H 0.895497 0.133145 0.821741 0.020 Uiso 1 1 calc R . . . .
C12 C 0.8467(2) 0.4511(5) 0.7313(2) 0.0165(9) Uani 1 1 d . . . . .
H12 H 0.844914 0.508148 0.768215 0.020 Uiso 1 1 calc R . . . .
C7 C 0.8763(2) 0.5149(5) 0.6872(2) 0.0178(9) Uani 1 1 d . . . . .
C21 C 0.6302(2) 0.2077(5) 0.81731(19) 0.0145(9) Uani 1 1 d . . . . .
C42 C 0.6983(2) 0.7238(5) 0.6764(2) 0.0149(9) Uani 1 1 d . . . . .
H42 H 0.698959 0.776325 0.637995 0.018 Uiso 1 1 calc R . . . .
C41 C 0.7188(2) 0.7977(5) 0.7370(2) 0.0174(9) Uani 1 1 d . . . . .
H41 H 0.733980 0.900366 0.740096 0.021 Uiso 1 1 calc R . . . .
C15 C 0.8298(2) 0.0753(5) 0.8741(2) 0.0199(9) Uani 1 1 d . . . . .
H15 H 0.865740 0.017315 0.906990 0.024 Uiso 1 1 calc R . . . .
C16 C 0.7598(3) 0.0917(5) 0.8767(2) 0.0191(9) Uani 1 1 d . . . . .
H16 H 0.747719 0.047631 0.911944 0.023 Uiso 1 1 calc R . . . .
C30 C 0.6197(2) 0.2715(5) 0.5408(2) 0.0178(9) Uani 1 1 d . . . . .
H30 H 0.621177 0.327671 0.503591 0.021 Uiso 1 1 calc R . . . .
C36 C 0.5682(3) 0.7206(5) 0.4549(2) 0.0199(9) Uani 1 1 d . . . . .
H36 H 0.520781 0.757752 0.429030 0.024 Uiso 1 1 calc R . . . .
C35 C 0.6279(3) 0.7475(5) 0.4350(2) 0.0206(10) Uani 1 1 d . . . . .
H35 H 0.621561 0.803739 0.395662 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8784(2) 0.4259(5) 0.6338(2) 0.0184(9) Uani 1 1 d . . . . .
C9 C 0.8505(2) 0.2812(5) 0.6222(2) 0.0201(9) Uani 1 1 d . . . . .
H9 H 0.851966 0.224442 0.585108 0.024 Uiso 1 1 calc R . . . .
C33 C 0.7062(2) 0.6093(5) 0.5301(2) 0.0190(9) Uani 1 1 d . . . . .
H33 H 0.753394 0.570358 0.555542 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6971(3) 0.6919(5) 0.4730(2) 0.0206(10) Uani 1 1 d . . . . .
H34 H 0.738105 0.710742 0.459658 0.025 Uiso 1 1 calc R . . . .
C28 C 0.5965(2) 0.0373(5) 0.5873(2) 0.0196(9) Uani 1 1 d . . . . .
H28 H 0.581875 -0.065747 0.582108 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8202(2) 0.2214(5) 0.6666(2) 0.0199(9) Uani 1 1 d . . . . .
H10 H 0.799575 0.122769 0.659221 0.024 Uiso 1 1 calc R . . . .
C29 C 0.6005(2) 0.1212(5) 0.5332(2) 0.0205(10) Uani 1 1 d . . . . .
H29 H 0.589871 0.074051 0.491043 0.025 Uiso 1 1 calc R . . . .
C22 C 0.5878(2) 0.1673(5) 0.8551(2) 0.0202(9) Uani 1 1 d . . . . .
H22 H 0.607763 0.107386 0.894118 0.024 Uiso 1 1 calc R . . . .
C40 C 0.7174(2) 0.7233(5) 0.7931(2) 0.0170(9) Uani 1 1 d . . . . .
H40 H 0.731495 0.773812 0.834757 0.020 Uiso 1 1 calc R . . . .
C25 C 0.5282(2) 0.3435(5) 0.7387(2) 0.0189(9) Uani 1 1 d . . . . .
H25 H 0.507754 0.401233 0.699159 0.023 Uiso 1 1 calc R . . . .
C6 C 0.9068(2) 0.6693(5) 0.6880(2) 0.0201(9) Uani 1 1 d . . . . .
C24 C 0.4856(3) 0.3035(5) 0.7771(2) 0.0247(10) Uani 1 1 d . . . . .
H24 H 0.435795 0.335978 0.763860 0.030 Uiso 1 1 calc R . . . .
C4 C 0.9434(3) 0.9215(6) 0.7234(2) 0.0256(10) Uani 1 1 d . . . . .
H4 H 0.948605 1.001037 0.754466 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5153(3) 0.2171(5) 0.8342(2) 0.0258(11) Uani 1 1 d . . . . .
H23 H 0.485558 0.191516 0.859613 0.031 Uiso 1 1 calc R . . . .
C1 C 0.9325(2) 0.6931(5) 0.6352(2) 0.0205(10) Uani 1 1 d . . . . .
C2 C 0.9632(3) 0.8286(6) 0.6254(2) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.980846 0.841218 0.589676 0.031 Uiso 1 1 calc R . . . .
C5 C 0.9132(3) 0.7880(6) 0.7324(2) 0.0250(10) Uani 1 1 d . . . . .
H5 H 0.896574 0.775795 0.768822 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9669(3) 0.9443(6) 0.6696(2) 0.0278(11) Uani 1 1 d . . . . .
H3 H 0.985651 1.040061 0.663358 0.033 Uiso 1 1 calc R . . . .
C45 C 0.8551(3) 0.0547(6) 0.4391(3) 0.0352(12) Uani 1 1 d . . . . .
H45 H 0.836303 0.110767 0.395881 0.042 Uiso 1 1 calc R . . . .
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'
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
O2 S1 O1 118.25(19) . . ?
O2 S1 C8 111.5(2) . . ?
O2 S1 C1 111.1(2) . . ?
O1 S1 C8 109.0(2) . . ?
O1 S1 C1 110.7(2) . . ?
C1 S1 C8 93.5(2) . . ?
C31 N1 C32 118.7(3) . . ?
C31 N1 C43 121.3(3) . . ?
C43 N1 C32 119.5(3) . . ?
C39 C38 C43 118.6(4) . . ?
C39 C38 C19 118.7(4) . . ?
C43 C38 C19 122.6(4) . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 C19 122.6(4) . . ?
C27 C26 C19 118.7(4) . . ?
C18 C13 C11 124.5(4) . . ?
C18 C13 C14 118.0(4) . . ?
C14 C13 C11 117.5(4) . . ?
N1 C31 C30 119.8(4) . . ?
C26 C31 N1 120.9(4) . . ?
C26 C31 C30 119.3(4) . . ?
C37 C32 N1 119.7(4) . . ?
C33 C32 N1 120.1(4) . . ?
C33 C32 C37 120.3(4) . . ?
C13 C18 C17 120.7(4) . . ?
C13 C18 C19 128.4(3) . . ?
C17 C18 C19 110.8(3) . . ?
C21 C20 C19 111.0(3) . . ?
C25 C20 C19 128.1(4) . . ?
C25 C20 C21 120.9(4) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(4) . . ?
C40 C39 H39 118.9 . . ?
C18 C17 C21 108.7(3) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 C21 130.3(4) . . ?
C12 C11 C13 120.0(4) . . ?
C12 C11 C10 119.9(4) . . ?
C10 C11 C13 120.0(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 H27 118.8 . . ?
N1 C43 C42 119.8(4) . . ?
C38 C43 N1 120.8(4) . . ?
C38 C43 C42 119.3(4) . . ?
C38 C19 C26 111.6(3) . . ?
C38 C19 C18 110.0(3) . . ?
C38 C19 C20 111.5(3) . . ?
C26 C19 C18 110.5(3) . . ?
C20 C19 C26 112.0(3) . . ?
C20 C19 C18 100.8(3) . . ?
C32 C37 H37 120.1 . . ?
C32 C37 C36 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C11 C12 H12 119.8 . . ?
C7 C12 C11 120.3(4) . . ?
C7 C12 H12 119.8 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 C6 128.6(4) . . ?
C8 C7 C6 113.6(4) . . ?
C20 C21 C17 108.6(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 C17 130.5(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 H42 119.8 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C7 C8 S1 109.7(3) . . ?
C9 C8 S1 127.1(3) . . ?
C9 C8 C7 123.2(4) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.7(4) . . ?
C10 C9 H9 121.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(4) . . ?
C29 C28 H28 120.8 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 H22 121.0 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 H40 120.6 . . ?
C20 C25 H25 120.9 . . ?
C20 C25 C24 118.2(4) . . ?
C24 C25 H25 120.9 . . ?
C1 C6 C7 112.4(4) . . ?
C5 C6 C7 129.8(4) . . ?
C5 C6 C1 117.8(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C6 C1 S1 110.7(3) . . ?
C2 C1 S1 126.2(3) . . ?
C2 C1 C6 123.0(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.3 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
Cl3 C45 Cl2 110.2(3) . . ?
Cl3 C45 Cl1 112.9(3) . . ?
Cl3 C45 H45 107.8 . . ?
Cl2 C45 H45 107.8 . . ?
Cl1 C45 Cl2 110.2(3) . . ?
Cl1 C45 H45 107.8 . . ?
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
S1 O2 1.422(3) . ?
S1 O1 1.455(3) . ?
S1 C8 1.780(4) . ?
S1 C1 1.766(5) . ?
Cl3 C45 1.736(6) . ?
Cl2 C45 1.790(6) . ?
Cl1 C45 1.739(6) . ?
N1 C31 1.403(5) . ?
N1 C32 1.440(5) . ?
N1 C43 1.406(5) . ?
C38 C39 1.385(6) . ?
C38 C43 1.397(6) . ?
C38 C19 1.520(5) . ?
C26 C31 1.391(6) . ?
C26 C27 1.400(6) . ?
C26 C19 1.531(5) . ?
C13 C18 1.383(6) . ?
C13 C11 1.497(6) . ?
C13 C14 1.408(6) . ?
C31 C30 1.407(6) . ?
C32 C37 1.388(6) . ?
C32 C33 1.380(6) . ?
C18 C17 1.398(6) . ?
C18 C19 1.539(5) . ?
C20 C19 1.529(5) . ?
C20 C21 1.403(6) . ?
C20 C25 1.380(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(6) . ?
C17 C21 1.467(6) . ?
C17 C16 1.394(6) . ?
C11 C12 1.393(6) . ?
C11 C10 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C43 C42 1.410(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.388(6) . ?
C7 C8 1.402(6) . ?
C7 C6 1.487(6) . ?
C21 C22 1.391(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.375(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.393(7) . ?
C8 C9 1.378(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(6) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.403(6) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(7) . ?
C40 H40 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.403(6) . ?
C6 C1 1.404(6) . ?
C6 C5 1.394(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(7) . ?
C4 C3 1.398(7) . ?
C23 H23 0.9500 . ?
C1 C2 1.387(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C45 H45 1.0000 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)
