#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:41:18 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128940.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_7128940
loop_
_publ_author_name
'Cardenas, Mariel M.'
'Saputra, Mirza A.'
'Gordon, Deane A.'
'Sanchez, Andrea N.'
'Yamamoto, Nobuyuki'
'Gustafson, Jeffrey L.'
_publ_section_title
;
 Catalytic atroposelective dynamic kinetic resolutions and kinetic
 resolutions towards 3-arylquinolines via SNAr.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10087
_journal_page_last               10090
_journal_paper_doi               10.1039/d1cc04335h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H21 N S'
_chemical_formula_sum            'C28 H21 N S'
_chemical_formula_weight         403.52
_chemical_name_systematic
3-([1,1'-biphenyl]-2-yl)-4-methyl-2-(phenylthio)quinoline
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9539(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0555(4)
_cell_length_b                   11.6803(5)
_cell_length_c                   18.1925(7)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.28
_cell_measurement_theta_min      2.54
_cell_volume                     2097.80(15)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 MoK\a
_diffrn_detector_type            graphite
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.140
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0478 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.9215. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.1925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9069
_reflns_number_total             9235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04335h2.cif
_cod_data_source_block           mmc_07_078a3_0m
_cod_depositor_comments
'Adding full bibliography for 7128940--7128941.cif.'
_cod_database_code               7128940
_shelx_shelxl_version_number     2017/1
_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   0.983
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(7)
 0.05(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C7(H7), C25(H25), C27(H27), C6(H6), C9(H9), C17(H17),
 C15(H15), C21(H21), C20(H20), C26(H26), C29(H29), C23(H23), C28(H28), C16(H16),
  C22(H22), C19(H19), C36(H36), C45(H45), C37(H37), C53(H53), C43(H43),
 C51(H51), C35(H35), C42(H42), C34(H34), C49(H49), C50(H50), C54(H54), C56(H56),
  C57(H57), C55(H55), C48(H48), C44(H44), C47(H47)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C39(H39A,H39B,H39C)
;
_olex2_date_sample_completion    2020-01-20
_olex2_date_sample_data_collection 2020-01-14
_olex2_date_sample_submission    2020-01-14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.65850(7) 0.72914(6) 0.40009(4) 0.02028(15) Uani 1 1 d . . . . .
N1 N 0.9100(2) 0.7438(2) 0.37108(13) 0.0168(5) Uani 1 1 d . . . . .
C24 C 0.6828(3) 0.8796(3) 0.39942(16) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.8150(3) 0.6734(2) 0.38307(15) 0.0155(5) Uani 1 1 d . . . . .
C8 C 1.2542(3) 0.7264(3) 0.33502(16) 0.0212(6) Uani 1 1 d . . . . .
H8 H 1.326295 0.777055 0.330824 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5618(3) 0.4036(2) 0.47632(15) 0.0182(5) Uani 1 1 d . . . . .
H14 H 0.542049 0.392465 0.524835 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6757(3) 0.4685(2) 0.46876(15) 0.0156(5) Uani 1 1 d . . . . .
C7 C 1.2721(3) 0.6073(3) 0.32859(16) 0.0227(6) Uani 1 1 d . . . . .
H7 H 1.355690 0.578094 0.319606 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8233(3) 0.5506(2) 0.38217(14) 0.0153(5) Uani 1 1 d . . . . .
C25 C 0.7514(3) 0.9364(3) 0.46281(16) 0.0207(6) Uani 1 1 d . . . . .
H25 H 0.796163 0.893819 0.504790 0.025 Uiso 1 1 calc R . . . .
C10 C 1.0265(3) 0.6952(2) 0.35616(15) 0.0155(5) Uani 1 1 d . . . . .
C4 C 0.9367(3) 0.5017(2) 0.36352(14) 0.0149(5) Uani 1 1 d . . . . .
C5 C 1.0443(3) 0.5754(2) 0.35066(15) 0.0161(5) Uani 1 1 d . . . . .
C27 C 0.6898(3) 1.1171(3) 0.40364(19) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.692106 1.198375 0.405063 0.030 Uiso 1 1 calc R . . . .
C6 C 1.1687(3) 0.5334(3) 0.33531(16) 0.0193(6) Uani 1 1 d . . . . .
H6 H 1.180602 0.453466 0.329633 0.023 Uiso 1 1 calc R . . . .
C9 C 1.1330(3) 0.7698(3) 0.34733(16) 0.0190(6) Uani 1 1 d . . . . .
H9 H 1.120998 0.850314 0.349895 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6201(3) 0.4319(3) 0.33518(15) 0.0187(6) Uani 1 1 d . . . . .
H17 H 0.640016 0.441000 0.286521 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7550(3) 0.5226(2) 0.53776(15) 0.0153(5) Uani 1 1 d . . . . .
C12 C 0.7056(3) 0.4815(2) 0.39668(15) 0.0159(5) Uani 1 1 d . . . . .
C15 C 0.4774(3) 0.3554(3) 0.41529(17) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.399996 0.312873 0.421965 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8915(3) 0.6122(3) 0.67518(16) 0.0223(6) Uani 1 1 d . . . . .
H21 H 0.937751 0.641401 0.721812 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9504(3) 0.3731(2) 0.35736(17) 0.0208(6) Uani 1 1 d . . . . .
H11A H 0.877334 0.335496 0.377003 0.031 Uiso 1 1 calc GR . . . .
H11B H 1.038081 0.348763 0.386374 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.944578 0.351965 0.304725 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.7512(3) 0.6140(3) 0.65711(16) 0.0242(6) Uani 1 1 d . . . . .
H20 H 0.700770 0.645691 0.691356 0.029 Uiso 1 1 calc R . . . .
C26 C 0.7543(3) 1.0550(3) 0.46449(17) 0.0240(6) Uani 1 1 d . . . . .
H26 H 0.800898 1.093629 0.507752 0.029 Uiso 1 1 calc R . . . .
C29 C 0.6175(3) 0.9422(3) 0.33835(16) 0.0227(6) Uani 1 1 d . . . . .
H29 H 0.570012 0.903953 0.295136 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8965(3) 0.5221(2) 0.55588(16) 0.0194(6) Uani 1 1 d . . . . .
H23 H 0.947268 0.491043 0.521580 0.023 Uiso 1 1 calc R . . . .
C28 C 0.6220(3) 1.0615(3) 0.34070(18) 0.0248(6) Uani 1 1 d . . . . .
H28 H 0.578152 1.104595 0.298760 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5065(3) 0.3694(3) 0.34420(17) 0.0206(6) Uani 1 1 d . . . . .
H16 H 0.449120 0.336480 0.301953 0.025 Uiso 1 1 calc R . . . .
C22 C 0.9634(3) 0.5667(3) 0.62373(17) 0.0221(6) Uani 1 1 d . . . . .
H22 H 1.059602 0.566081 0.635166 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6842(3) 0.5700(3) 0.58969(17) 0.0217(6) Uani 1 1 d . . . . .
H19 H 0.588032 0.572062 0.578286 0.026 Uiso 1 1 calc R . . . .
S2 S 0.74118(7) 0.31252(6) 0.12346(5) 0.02357(17) Uani 1 1 d . . . . .
C52 C 0.7676(3) 0.1616(2) 0.12210(17) 0.0179(6) Uani 1 1 d . . . . .
N2 N 1.0109(2) 0.2979(2) 0.13794(13) 0.0182(5) Uani 1 1 d . . . . .
C30 C 0.9080(3) 0.3675(2) 0.12986(16) 0.0170(5) Uani 1 1 d . . . . .
C32 C 1.0439(3) 0.5388(2) 0.13411(15) 0.0166(5) Uani 1 1 d . . . . .
C41 C 0.7049(3) 0.5787(2) 0.04722(16) 0.0169(5) Uani 1 1 d . . . . .
C33 C 1.1589(3) 0.4647(2) 0.14158(14) 0.0157(5) Uani 1 1 d . . . . .
C40 C 0.7907(3) 0.5604(2) 0.11721(15) 0.0156(5) Uani 1 1 d . . . . .
C31 C 0.9164(3) 0.4901(2) 0.12649(14) 0.0150(5) Uani 1 1 d . . . . .
C36 C 1.3765(3) 0.3115(3) 0.14880(16) 0.0214(6) Uani 1 1 d . . . . .
H36 H 1.450052 0.260034 0.150219 0.026 Uiso 1 1 calc R . . . .
C38 C 1.1367(3) 0.3445(2) 0.14246(15) 0.0162(5) Uani 1 1 d . . . . .
C39 C 1.0619(3) 0.6667(2) 0.13248(18) 0.0219(6) Uani 1 1 d . . . . .
H39A H 1.116507 0.692204 0.180128 0.033 Uiso 1 1 calc GR . . . .
H39B H 0.973040 0.703972 0.124812 0.033 Uiso 1 1 calc GR . . . .
H39C H 1.107982 0.687198 0.091447 0.033 Uiso 1 1 calc GR . . . .
C45 C 0.7564(3) 0.6084(2) 0.18154(15) 0.0183(6) Uani 1 1 d . . . . .
H45 H 0.814323 0.596079 0.228578 0.022 Uiso 1 1 calc R . . . .
C37 C 1.2488(3) 0.2697(3) 0.14736(16) 0.0192(6) Uani 1 1 d . . . . .
H37 H 1.235220 0.189413 0.149676 0.023 Uiso 1 1 calc R . . . .
C53 C 0.7580(3) 0.1047(3) 0.05429(16) 0.0227(6) Uani 1 1 d . . . . .
H53 H 0.746200 0.146896 0.008869 0.027 Uiso 1 1 calc R . . . .
C43 C 0.5567(3) 0.6938(2) 0.10966(18) 0.0217(6) Uani 1 1 d . . . . .
H43 H 0.477498 0.739226 0.106643 0.026 Uiso 1 1 calc R . . . .
C51 C 0.8540(3) 0.5236(3) -0.04510(16) 0.0222(6) Uani 1 1 d . . . . .
H51 H 0.931711 0.550990 -0.011643 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7279(3) 0.5276(2) -0.02408(15) 0.0184(5) Uani 1 1 d . . . . .
C35 C 1.3994(3) 0.4308(3) 0.14818(15) 0.0203(6) Uani 1 1 d . . . . .
H35 H 1.488180 0.459405 0.149193 0.024 Uiso 1 1 calc R . . . .
C42 C 0.5895(3) 0.6471(3) 0.04539(16) 0.0200(6) Uani 1 1 d . . . . .
H42 H 0.532101 0.661904 -0.001447 0.024 Uiso 1 1 calc R . . . .
C34 C 1.2936(3) 0.5052(2) 0.14612(15) 0.0185(6) Uani 1 1 d . . . . .
H34 H 1.310454 0.585236 0.147749 0.022 Uiso 1 1 calc R . . . .
C49 C 0.7561(4) 0.4415(3) -0.16456(17) 0.0307(7) Uani 1 1 d . . . . .
H49 H 0.765706 0.412327 -0.212020 0.037 Uiso 1 1 calc R . . . .
C50 C 0.8675(3) 0.4802(3) -0.11439(18) 0.0287(7) Uani 1 1 d . . . . .
H50 H 0.954599 0.477002 -0.127384 0.034 Uiso 1 1 calc R . . . .
C54 C 0.7657(3) -0.0139(3) 0.05299(17) 0.0245(6) Uani 1 1 d . . . . .
H54 H 0.758612 -0.053018 0.006628 0.029 Uiso 1 1 calc R . . . .
C56 C 0.7945(3) -0.0191(3) 0.18699(18) 0.0249(6) Uani 1 1 d . . . . .
H56 H 0.807923 -0.061506 0.232366 0.030 Uiso 1 1 calc R . . . .
C57 C 0.7856(3) 0.1003(3) 0.18864(17) 0.0231(6) Uani 1 1 d . . . . .
H57 H 0.791935 0.139318 0.235009 0.028 Uiso 1 1 calc R . . . .
C55 C 0.7837(3) -0.0753(3) 0.11941(18) 0.0240(6) Uani 1 1 d . . . . .
H55 H 0.788602 -0.156515 0.118352 0.029 Uiso 1 1 calc R . . . .
C48 C 0.6299(4) 0.4459(3) -0.14456(18) 0.0325(8) Uani 1 1 d . . . . .
H48 H 0.552236 0.420274 -0.178830 0.039 Uiso 1 1 calc R . . . .
C44 C 0.6400(3) 0.6737(2) 0.17846(17) 0.0216(6) Uani 1 1 d . . . . .
H44 H 0.617743 0.704268 0.222972 0.026 Uiso 1 1 calc R . . . .
C47 C 0.6157(3) 0.4874(3) -0.07497(17) 0.0260(6) Uani 1 1 d . . . . .
H47 H 0.528759 0.488528 -0.061785 0.031 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'
N N 0.0061 0.0033 '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
C24 S1 C2 103.49(13) . . ?
C2 N1 C10 116.7(2) . . ?
C25 C24 S1 120.8(2) . . ?
C29 C24 S1 118.8(2) . . ?
C29 C24 C25 119.8(3) . . ?
N1 C2 S1 119.7(2) . . ?
N1 C2 C3 125.4(2) . . ?
C3 C2 S1 114.9(2) . . ?
C9 C8 C7 120.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
C14 C13 C18 117.5(2) . . ?
C14 C13 C12 118.2(2) . . ?
C12 C13 C18 124.2(2) . . ?
C6 C7 C8 120.1(3) . . ?
C2 C3 C12 119.1(2) . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 C12 122.7(2) . . ?
C26 C25 C24 119.9(3) . . ?
N1 C10 C5 123.0(2) . . ?
N1 C10 C9 117.5(2) . . ?
C9 C10 C5 119.5(2) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C11 121.4(2) . . ?
C5 C4 C11 120.1(2) . . ?
C10 C5 C4 118.2(2) . . ?
C10 C5 C6 118.8(3) . . ?
C6 C5 C4 123.0(3) . . ?
C26 C27 C28 120.1(3) . . ?
C7 C6 C5 120.7(3) . . ?
C8 C9 C10 120.3(3) . . ?
C16 C17 C12 121.1(3) . . ?
C23 C18 C13 123.6(2) . . ?
C23 C18 C19 117.9(3) . . ?
C19 C18 C13 118.4(2) . . ?
C13 C12 C3 122.6(2) . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 C3 117.9(2) . . ?
C14 C15 C16 119.6(3) . . ?
C20 C21 C22 118.8(3) . . ?
C19 C20 C21 120.5(3) . . ?
C27 C26 C25 120.2(3) . . ?
C24 C29 C28 119.6(3) . . ?
C22 C23 C18 120.5(3) . . ?
C27 C28 C29 120.3(3) . . ?
C15 C16 C17 119.6(3) . . ?
C23 C22 C21 121.0(3) . . ?
C20 C19 C18 121.4(3) . . ?
C30 S2 C52 102.52(13) . . ?
C53 C52 S2 120.0(2) . . ?
C57 C52 S2 119.5(2) . . ?
C57 C52 C53 120.3(3) . . ?
C30 N2 C38 117.8(2) . . ?
N2 C30 S2 120.1(2) . . ?
N2 C30 C31 125.1(3) . . ?
C31 C30 S2 114.8(2) . . ?
C33 C32 C39 120.3(2) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C39 121.2(2) . . ?
C40 C41 C46 123.9(2) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C46 118.2(2) . . ?
C38 C33 C32 118.2(2) . . ?
C38 C33 C34 118.5(3) . . ?
C34 C33 C32 123.2(3) . . ?
C41 C40 C31 123.0(2) . . ?
C45 C40 C41 119.3(2) . . ?
C45 C40 C31 117.7(2) . . ?
C30 C31 C40 119.9(2) . . ?
C32 C31 C30 117.8(2) . . ?
C32 C31 C40 122.3(2) . . ?
C37 C36 C35 120.4(3) . . ?
N2 C38 C33 122.6(2) . . ?
N2 C38 C37 118.4(2) . . ?
C37 C38 C33 119.0(3) . . ?
C44 C45 C40 121.7(3) . . ?
C36 C37 C38 120.9(3) . . ?
C52 C53 C54 119.9(3) . . ?
C42 C43 C44 119.7(3) . . ?
C50 C51 C46 120.8(3) . . ?
C51 C46 C41 123.6(3) . . ?
C51 C46 C47 118.0(3) . . ?
C47 C46 C41 118.3(3) . . ?
C34 C35 C36 119.9(3) . . ?
C43 C42 C41 122.2(3) . . ?
C35 C34 C33 121.2(3) . . ?
C50 C49 C48 118.9(3) . . ?
C49 C50 C51 120.8(3) . . ?
C55 C54 C53 120.0(3) . . ?
C55 C56 C57 119.9(3) . . ?
C52 C57 C56 119.6(3) . . ?
C56 C55 C54 120.3(3) . . ?
C49 C48 C47 120.7(3) . . ?
C43 C44 C45 119.3(3) . . ?
C48 C47 C46 120.8(3) . . ?
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 C24 1.775(3) . ?
S1 C2 1.784(3) . ?
N1 C2 1.310(4) . ?
N1 C10 1.374(3) . ?
C24 C25 1.394(4) . ?
C24 C29 1.386(4) . ?
C2 C3 1.437(4) . ?
C8 C7 1.411(5) . ?
C8 C9 1.376(4) . ?
C14 C13 1.401(4) . ?
C14 C15 1.383(4) . ?
C13 C18 1.493(4) . ?
C13 C12 1.408(4) . ?
C7 C6 1.374(4) . ?
C3 C4 1.375(4) . ?
C3 C12 1.496(4) . ?
C25 C26 1.386(4) . ?
C10 C5 1.417(4) . ?
C10 C9 1.414(4) . ?
C4 C5 1.436(4) . ?
C4 C11 1.513(4) . ?
C5 C6 1.420(4) . ?
C27 C26 1.378(5) . ?
C27 C28 1.379(5) . ?
C17 C12 1.401(4) . ?
C17 C16 1.392(4) . ?
C18 C23 1.399(4) . ?
C18 C19 1.401(4) . ?
C15 C16 1.389(4) . ?
C21 C20 1.387(4) . ?
C21 C22 1.392(4) . ?
C20 C19 1.381(4) . ?
C29 C28 1.395(5) . ?
C23 C22 1.390(4) . ?
S2 C52 1.784(3) . ?
S2 C30 1.779(3) . ?
C52 C53 1.388(4) . ?
C52 C57 1.388(4) . ?
N2 C30 1.302(4) . ?
N2 C38 1.365(4) . ?
C30 C31 1.437(4) . ?
C32 C33 1.430(4) . ?
C32 C31 1.385(4) . ?
C32 C39 1.506(4) . ?
C41 C40 1.412(4) . ?
C41 C46 1.485(4) . ?
C41 C42 1.404(4) . ?
C33 C38 1.422(4) . ?
C33 C34 1.423(4) . ?
C40 C31 1.490(4) . ?
C40 C45 1.398(4) . ?
C36 C37 1.370(4) . ?
C36 C35 1.413(5) . ?
C38 C37 1.415(4) . ?
C45 C44 1.389(4) . ?
C53 C54 1.388(4) . ?
C43 C42 1.386(4) . ?
C43 C44 1.388(4) . ?
C51 C46 1.393(4) . ?
C51 C50 1.389(4) . ?
C46 C47 1.397(4) . ?
C35 C34 1.368(4) . ?
C49 C50 1.380(5) . ?
C49 C48 1.386(5) . ?
C54 C55 1.387(4) . ?
C56 C57 1.399(4) . ?
C56 C55 1.380(5) . ?
C48 C47 1.388(5) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(7)
2 0.05(7)
