#------------------------------------------------------------------------------
#$Date: 2021-11-17 04:54:45 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565273.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_1565273
loop_
_publ_author_name
'Tian, Yu'
'Yang, Jie'
'Gao, Mingxue'
'Liu, Zhenjiang'
'Zhao, M.'
'Fang, Manman'
'Li, Zhen'
_publ_section_title
;
 Organic Microporous Crystals Driven by Pure C-H‧‧‧π
 Interactions with Vapors-Induced Crystal-to-Crystal Transformations
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D1MH01360B
_journal_year                    2021
_chemical_formula_moiety         'C Cl2, 2(C36 H22 N2 O S2)'
_chemical_formula_sum            'C73 H46 Cl2 N4 O2 S4'
_chemical_formula_weight         1210.28
_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_block_doi                 10.5517/ccdc.csd.cc261rwx
_audit_creation_date             2020-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3600(2)
_cell_length_b                   14.8334(2)
_cell_length_c                   14.02980(10)
_cell_measurement_reflns_used    12696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0670
_cell_measurement_theta_min      4.3480
_cell_volume                     2902.30(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  32.00   1.00    4.07    --  -41.12  57.00  30.00   62
  2  ω    -82.00  36.00   1.00    4.07    --  -41.12  19.00   0.00  118
  3  ω    -89.00  -6.00   1.00    4.07    --  -41.12 125.00  60.00   83
  4  ω     47.00  83.00   1.00    4.07    --   41.12-122.00 -38.00   36
  5  ω     21.00  92.00   1.00    4.07    --   41.12  37.00  30.00   71
  6  ω    101.00 173.00   1.00   16.27    --  105.32 125.00  60.00   72
  7  ω     58.00 178.00   1.00   16.27    --  105.32  15.00 150.00  120
  8  ω     33.00  59.00   1.00   16.27    --  105.32 -30.00 -90.00   26
  9  ω    127.00 173.00   1.00   16.27    --  105.32 125.00 -60.00   46
 10  ω     24.00  88.00   1.00   16.27    --  105.32 -94.00-150.00   64
 11  ω     95.00 123.00   1.00   16.27    --  105.32 125.00 -60.00   28
 12  ω     33.00  98.00   1.00   16.27    --  105.32 -94.00  60.00   65
 13  ω    125.00 176.00   1.00   16.27    --  105.32 125.00   0.00   51
 14  ω     69.00 115.00   1.00   16.27    --  105.32-125.00-180.00   46
 15  ω     64.00 114.00   1.00   16.27    --  105.32-122.00 -38.00   50
 16  ω     77.00 126.00   1.00   16.27    --  105.32 -30.00 -90.00   49
 17  ω     34.00 117.00   1.00   16.27    --  105.32 -45.00  30.00   83
 18  ω     82.00 178.00   1.00   16.27    --  105.32  45.00 -60.00   96
 19  ω     29.00  97.00   1.00   16.27    --  105.32 -94.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036870000
_diffrn_orient_matrix_UB_12      0.1031953000
_diffrn_orient_matrix_UB_13      0.0127848000
_diffrn_orient_matrix_UB_21      -0.1103788000
_diffrn_orient_matrix_UB_22      0.0032495000
_diffrn_orient_matrix_UB_23      -0.0248434000
_diffrn_orient_matrix_UB_31      0.0016929000
_diffrn_orient_matrix_UB_32      -0.0113375000
_diffrn_orient_matrix_UB_33      0.1095575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.047
_diffrn_reflns_theta_max         67.047
_diffrn_reflns_theta_min         4.351
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            gray
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0096(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0538
_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)+(0.0804P)²+1.5001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4674
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01360b2.cif
_cod_data_source_block           ty-ml-yelow-20190517
_cod_database_code               1565273
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H22 O1 N2 S2'
_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   0.809
_shelx_estimated_absorpt_t_min   0.681
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C37
 1.76 with sigma of 0.02
3. Others
 Fixed Sof: C37(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.508
_oxdiff_exptl_absorpt_empirical_full_min 0.468
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
Cl1 Cl 0.42804(17) 0.44483(16) 0.5277(2) 0.2037(9) Uani 1 1 d D . . . .
C37 C 0.5000(12) 0.4668(8) 0.4676(9) 0.184(7) Uani 0.5 1 d D . P . .
S1 S 1.15827(5) 0.68099(6) 0.57715(5) 0.0742(3) Uani 1 1 d . . . . .
S2 S 0.28160(6) 0.67638(5) 0.36341(6) 0.0737(3) Uani 1 1 d . . . . .
O1 O 0.71740(11) 0.70145(12) 0.03771(10) 0.0500(4) Uani 1 1 d . . . . .
N1 N 1.00209(12) 0.67935(13) 0.38149(14) 0.0475(4) Uani 1 1 d . . . . .
N2 N 0.42175(12) 0.69375(12) 0.22986(14) 0.0454(4) Uani 1 1 d . . . . .
C1 C 0.83427(14) 0.68369(14) 0.29364(15) 0.0400(4) Uani 1 1 d . . . . .
H1 H 0.816535 0.681881 0.353187 0.048 Uiso 1 1 calc R . . . .
C2 C 0.93011(14) 0.68019(14) 0.29031(16) 0.0433(5) Uani 1 1 d . . . . .
C3 C 0.95723(15) 0.68163(15) 0.20131(17) 0.0483(5) Uani 1 1 d . . . . .
H3 H 1.021952 0.678548 0.201493 0.058 Uiso 1 1 calc R . . . .
C4 C 0.89004(16) 0.68755(16) 0.11287(16) 0.0484(5) Uani 1 1 d . . . . .
H4 H 0.907819 0.688137 0.053322 0.058 Uiso 1 1 calc R . . . .
C5 C 0.79466(15) 0.69257(14) 0.11730(14) 0.0409(4) Uani 1 1 d . . . . .
C6 C 0.76571(14) 0.68997(13) 0.20539(14) 0.0369(4) Uani 1 1 d . . . . .
C7 C 0.66255(14) 0.69582(13) 0.17839(14) 0.0379(4) Uani 1 1 d . . . . .
C8 C 0.63729(15) 0.70295(16) 0.07669(15) 0.0447(5) Uani 1 1 d . . . . .
C9 C 0.54339(17) 0.7103(2) 0.02312(16) 0.0588(6) Uani 1 1 d . . . . .
H9 H 0.528150 0.715846 -0.044868 0.071 Uiso 1 1 calc R . . . .
C10 C 0.47359(16) 0.70909(19) 0.07546(17) 0.0569(6) Uani 1 1 d . . . . .
H10 H 0.409597 0.714705 0.042170 0.068 Uiso 1 1 calc R . . . .
C11 C 0.49673(14) 0.69960(15) 0.17747(16) 0.0444(5) Uani 1 1 d . . . . .
C12 C 0.59078(14) 0.69384(13) 0.23025(15) 0.0391(4) Uani 1 1 d . . . . .
H12 H 0.605926 0.688793 0.298277 0.047 Uiso 1 1 calc R . . . .
C13 C 1.00215(18) 0.84306(17) 0.36804(18) 0.0559(6) Uani 1 1 d . . . . .
H13 H 0.954083 0.838915 0.310576 0.067 Uiso 1 1 calc R . . . .
C14 C 1.0355(2) 0.9273(2) 0.4025(2) 0.0712(7) Uani 1 1 d . . . . .
H14 H 1.009123 0.978740 0.368702 0.085 Uiso 1 1 calc R . . . .
C15 C 1.1074(2) 0.9351(2) 0.4865(2) 0.0799(9) Uani 1 1 d . . . . .
H15 H 1.130885 0.991418 0.509570 0.096 Uiso 1 1 calc R . . . .
C16 C 1.1441(2) 0.8580(2) 0.5358(2) 0.0707(8) Uani 1 1 d . . . . .
H16 H 1.192838 0.862994 0.592562 0.085 Uiso 1 1 calc R . . . .
C17 C 1.11062(15) 0.77322(19) 0.50349(16) 0.0535(6) Uani 1 1 d . . . . .
C18 C 1.03848(14) 0.76440(16) 0.41692(15) 0.0457(5) Uani 1 1 d . . . . .
C19 C 1.04862(14) 0.59685(16) 0.41174(16) 0.0465(5) Uani 1 1 d . . . . .
C20 C 1.12489(16) 0.59132(19) 0.49517(16) 0.0538(6) Uani 1 1 d . . . . .
C21 C 1.1726(2) 0.5096(2) 0.51910(19) 0.0687(8) Uani 1 1 d . . . . .
H21 H 1.225483 0.507159 0.572301 0.082 Uiso 1 1 calc R . . . .
C22 C 1.1433(2) 0.4326(2) 0.4659(2) 0.0692(8) Uani 1 1 d . . . . .
H22 H 1.176603 0.378846 0.482184 0.083 Uiso 1 1 calc R . . . .
C23 C 1.0644(2) 0.43618(19) 0.3885(2) 0.0634(7) Uani 1 1 d . . . . .
H23 H 1.041796 0.383789 0.354329 0.076 Uiso 1 1 calc R . . . .
C24 C 1.01825(17) 0.51740(17) 0.36090(18) 0.0539(6) Uani 1 1 d . . . . .
H24 H 0.965786 0.518911 0.307209 0.065 Uiso 1 1 calc R . . . .
C25 C 0.41507(18) 0.85838(17) 0.2302(2) 0.0587(6) Uani 1 1 d . . . . .
H25 H 0.460785 0.860628 0.193101 0.070 Uiso 1 1 calc R . . . .
C26 C 0.3783(2) 0.93754(19) 0.2578(2) 0.0745(8) Uani 1 1 d . . . . .
H26 H 0.400320 0.992414 0.239762 0.089 Uiso 1 1 calc R . . . .
C27 C 0.3103(2) 0.9369(2) 0.3109(2) 0.0795(9) Uani 1 1 d . . . . .
H27 H 0.285448 0.990638 0.328359 0.095 Uiso 1 1 calc R . . . .
C28 C 0.2790(2) 0.8558(2) 0.3382(2) 0.0693(7) Uani 1 1 d . . . . .
H28 H 0.231848 0.854687 0.373500 0.083 Uiso 1 1 calc R . . . .
C29 C 0.31655(16) 0.77560(16) 0.31391(16) 0.0500(5) Uani 1 1 d . . . . .
C30 C 0.38448(14) 0.77529(14) 0.25719(15) 0.0430(5) Uani 1 1 d . . . . .
C31 C 0.37154(14) 0.61114(15) 0.22369(16) 0.0445(5) Uani 1 1 d . . . . .
C32 C 0.30292(16) 0.59685(16) 0.27832(17) 0.0506(5) Uani 1 1 d . . . . .
C33 C 0.2533(2) 0.51625(19) 0.2710(2) 0.0667(7) Uani 1 1 d . . . . .
H33 H 0.206305 0.508529 0.305851 0.080 Uiso 1 1 calc R . . . .
C34 C 0.2722(2) 0.4478(2) 0.2132(3) 0.0796(9) Uani 1 1 d . . . . .
H34 H 0.239169 0.393489 0.209482 0.095 Uiso 1 1 calc R . . . .
C35 C 0.3408(2) 0.4600(2) 0.1605(3) 0.0784(8) Uani 1 1 d . . . . .
H35 H 0.354472 0.413523 0.121480 0.094 Uiso 1 1 calc R . . . .
C36 C 0.38946(18) 0.54083(18) 0.1653(2) 0.0623(6) Uani 1 1 d . . . . .
H36 H 0.435073 0.548273 0.128728 0.075 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C37 Cl1 C37 49.7(6) . 3_666 ?
Cl1 C37 Cl1 130.3(6) . 3_666 ?
C37 C37 Cl1 70.8(10) 3_666 . ?
C37 C37 Cl1 59.5(11) 3_666 3_666 ?
C20 S1 C17 101.46(11) . . ?
C29 S2 C32 100.49(11) . . ?
C5 O1 C8 105.36(15) . . ?
C18 N1 C2 115.63(17) . . ?
C18 N1 C19 124.13(18) . . ?
C19 N1 C2 117.58(18) . . ?
C30 N2 C11 117.62(17) . . ?
C30 N2 C31 122.56(17) . . ?
C31 N2 C11 116.89(18) . . ?
C2 C1 H1 121.0 . . ?
C2 C1 C6 118.02(19) . . ?
C6 C1 H1 121.0 . . ?
C1 C2 N1 118.51(19) . . ?
C1 C2 C3 121.34(19) . . ?
C3 C2 N1 120.08(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.7(2) . . ?
C5 C4 H4 121.7 . . ?
O1 C5 C4 125.48(19) . . ?
O1 C5 C6 111.56(17) . . ?
C4 C5 C6 122.95(19) . . ?
C1 C6 C5 119.59(18) . . ?
C1 C6 C7 134.73(19) . . ?
C5 C6 C7 105.67(17) . . ?
C8 C7 C6 105.94(18) . . ?
C8 C7 C12 119.48(18) . . ?
C12 C7 C6 134.57(18) . . ?
O1 C8 C7 111.45(18) . . ?
C9 C8 O1 125.45(19) . . ?
C9 C8 C7 123.1(2) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.7(2) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 N2 120.23(19) . . ?
C12 C11 N2 118.46(19) . . ?
C12 C11 C10 121.3(2) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 C7 117.96(19) . . ?
C11 C12 H12 121.0 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C18 121.9(2) . . ?
C18 C13 H13 119.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 S1 117.42(19) . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 S1 122.8(2) . . ?
C13 C18 N1 120.86(19) . . ?
C13 C18 C17 117.5(2) . . ?
C17 C18 N1 121.6(2) . . ?
C20 C19 N1 121.5(2) . . ?
C24 C19 N1 120.81(19) . . ?
C24 C19 C20 117.7(2) . . ?
C19 C20 S1 122.80(19) . . ?
C21 C20 S1 117.45(19) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C30 120.7(3) . . ?
C30 C25 H25 119.7 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 S2 117.4(2) . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 S2 121.86(18) . . ?
C25 C30 N2 121.3(2) . . ?
C25 C30 C29 117.4(2) . . ?
C29 C30 N2 121.22(19) . . ?
C32 C31 N2 120.8(2) . . ?
C36 C31 N2 121.6(2) . . ?
C36 C31 C32 117.6(2) . . ?
C31 C32 S2 121.97(18) . . ?
C33 C32 S2 117.4(2) . . ?
C33 C32 C31 120.5(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
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
Cl1 C37 1.516(13) . ?
Cl1 C37 1.661(15) 3_666 ?
C37 C37 1.34(2) 3_666 ?
S1 C17 1.752(3) . ?
S1 C20 1.749(3) . ?
S2 C29 1.751(2) . ?
S2 C32 1.756(3) . ?
O1 C5 1.380(2) . ?
O1 C8 1.387(3) . ?
N1 C2 1.440(3) . ?
N1 C18 1.410(3) . ?
N1 C19 1.410(3) . ?
N2 C11 1.444(3) . ?
N2 C30 1.412(3) . ?
N2 C31 1.414(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(3) . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 C18 1.402(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.393(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C25 C30 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 C30 1.398(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.387(3) . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9300 . ?
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
C37 Cl1 C37 Cl1 -0.001(2) 3_666 . . 3_666 ?
S1 C17 C18 N1 -2.5(3) . . . . ?
S1 C17 C18 C13 175.98(17) . . . . ?
S1 C20 C21 C22 171.7(2) . . . . ?
S2 C29 C30 N2 5.8(3) . . . . ?
S2 C29 C30 C25 -173.20(17) . . . . ?
S2 C32 C33 C34 -174.0(2) . . . . ?
O1 C5 C6 C1 -178.26(18) . . . . ?
O1 C5 C6 C7 1.2(2) . . . . ?
O1 C8 C9 C10 179.0(2) . . . . ?
N1 C2 C3 C4 -176.3(2) . . . . ?
N1 C19 C20 S1 8.7(3) . . . . ?
N1 C19 C20 C21 -176.1(2) . . . . ?
N1 C19 C24 C23 178.7(2) . . . . ?
N2 C11 C12 C7 177.39(18) . . . . ?
N2 C31 C32 S2 -4.7(3) . . . . ?
N2 C31 C32 C33 179.2(2) . . . . ?
N2 C31 C36 C35 179.3(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C6 C7 C8 178.4(2) . . . . ?
C1 C6 C7 C12 -3.1(4) . . . . ?
C2 N1 C18 C13 3.2(3) . . . . ?
C2 N1 C18 C17 -178.31(19) . . . . ?
C2 N1 C19 C20 174.72(18) . . . . ?
C2 N1 C19 C24 -7.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 -179.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 O1 178.0(2) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C5 O1 C8 C7 0.4(2) . . . . ?
C5 O1 C8 C9 -179.5(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C12 177.5(2) . . . . ?
C6 C1 C2 N1 176.18(18) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C7 C8 O1 0.4(2) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C6 C7 C12 C11 -178.6(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 O1 C5 C4 179.6(2) . . . . ?
C8 O1 C5 C6 -1.0(2) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 N2 -176.7(2) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C11 N2 C30 C25 3.4(3) . . . . ?
C11 N2 C30 C29 -175.53(19) . . . . ?
C11 N2 C31 C32 174.91(19) . . . . ?
C11 N2 C31 C36 -3.8(3) . . . . ?
C12 C7 C8 O1 -178.37(18) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C13 C18 N1 178.7(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 S1 -176.1(2) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 N1 -179.8(2) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C17 S1 C20 C19 -22.1(2) . . . . ?
C17 S1 C20 C21 162.64(19) . . . . ?
C18 N1 C2 C1 -92.5(2) . . . . ?
C18 N1 C2 C3 84.6(3) . . . . ?
C18 N1 C19 C20 14.0(3) . . . . ?
C18 N1 C19 C24 -167.8(2) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C19 N1 C2 C1 105.1(2) . . . . ?
C19 N1 C2 C3 -77.8(3) . . . . ?
C19 N1 C18 C13 164.3(2) . . . . ?
C19 N1 C18 C17 -17.3(3) . . . . ?
C19 C20 C21 C22 -3.7(4) . . . . ?
C20 S1 C17 C16 -163.58(19) . . . . ?
C20 S1 C17 C18 19.1(2) . . . . ?
C20 C19 C24 C23 -3.1(3) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C24 3.7(4) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C24 C19 C20 S1 -169.51(17) . . . . ?
C24 C19 C20 C21 5.6(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C25 C30 N2 -179.7(2) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 S2 173.2(2) . . . . ?
C27 C28 C29 C30 -2.8(4) . . . . ?
C28 C29 C30 N2 -178.5(2) . . . . ?
C28 C29 C30 C25 2.6(3) . . . . ?
C29 S2 C32 C31 26.6(2) . . . . ?
C29 S2 C32 C33 -157.2(2) . . . . ?
C30 N2 C11 C10 -85.9(3) . . . . ?
C30 N2 C11 C12 95.3(2) . . . . ?
C30 N2 C31 C32 -24.9(3) . . . . ?
C30 N2 C31 C36 156.4(2) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C31 N2 C11 C10 75.2(3) . . . . ?
C31 N2 C11 C12 -103.5(2) . . . . ?
C31 N2 C30 C25 -156.6(2) . . . . ?
C31 N2 C30 C29 24.5(3) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C32 S2 C29 C28 157.0(2) . . . . ?
C32 S2 C29 C30 -27.1(2) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C36 C31 C32 S2 174.04(19) . . . . ?
C36 C31 C32 C33 -2.1(3) . . . . ?
