#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:14:26 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568986.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_1568986
loop_
_publ_author_name
'Zitzmann, Max'
'Hampel, Frank'
'Dube, Henry'
_publ_section_title
;
 A cross-conjugation approach for high-performance diaryl-hemithioindigo
 photoswitches.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5734
_journal_page_last               5742
_journal_paper_doi               10.1039/d2sc06939c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C25 H24 N2 O S'
_chemical_formula_sum            'C25 H24 N2 O S'
_chemical_formula_weight         400.52
_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             2021-09-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.735(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9704(8)
_cell_length_b                   21.4506(10)
_cell_length_c                   9.7628(5)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    152.95(10)
_cell_measurement_theta_max      68.5360
_cell_measurement_theta_min      4.4940
_cell_volume                     2051.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -38.00   1.00   15.27    --  -42.06 -38.00-120.00   76
  2  ω   -108.00 -18.00   1.00   15.27    --  -42.06 -38.00 -60.00   90
  3  ω     72.00 159.00   1.00   61.09    --   98.29  61.00-120.00   87
  4  ω    104.00 172.00   1.00   61.09    --   98.29 125.00  90.00   68
  5  ω     33.00 126.00   1.00   61.09    --   98.29 -61.00  90.00   93
  6  ω     31.00 119.00   1.00   61.09    --   98.29 -61.00 -30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1189519000
_diffrn_orient_matrix_UB_12      -0.0260588000
_diffrn_orient_matrix_UB_13      0.0636203000
_diffrn_orient_matrix_UB_21      -0.0999534000
_diffrn_orient_matrix_UB_22      0.0149301000
_diffrn_orient_matrix_UB_23      -0.1363201000
_diffrn_orient_matrix_UB_31      0.0244007000
_diffrn_orient_matrix_UB_32      -0.0651852000
_diffrn_orient_matrix_UB_33      -0.0564462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6287
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.260
_diffrn_reflns_theta_min         4.514
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of MeOH and i-Hexane  by solvent layering'
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0677
_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)+(0.0951P)²+2.2824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3060
_reflns_number_total             3658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06939c3.cif
_cod_data_source_block           21dub_mz08_2
_cod_depositor_comments
'Adding full bibliography for 1568986--1568991.cif.'
_cod_database_code               1568986
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H24 N2 O S'
_chemical_oxdiff_usercomment     MZ-198
_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.
;
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_olex2_date_sample_data_collection 2021-09-07
_olex2_diffrn_ambient_temperature_device 'Cryojet - Oxford Instruments'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MZ198
_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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.854
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
S12 S 0.23202(9) 0.31002(4) 0.52178(9) 0.0438(3) Uani 1 1 d . . . . .
O19 O 0.2194(3) 0.14155(11) 0.3823(3) 0.0452(6) Uani 1 1 d . . . . .
N27 N 0.7190(3) 0.46998(13) 0.3367(3) 0.0443(7) Uani 1 1 d . . . . .
N37 N 0.7328(3) 0.02895(12) 0.3405(3) 0.0388(6) Uani 1 1 d . . . . .
C1 C 0.4253(3) 0.24762(13) 0.4019(3) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.3024(3) 0.24528(13) 0.4456(3) 0.0302(6) Uani 1 1 d . . . . .
C13 C 0.1009(3) 0.26486(15) 0.5654(3) 0.0347(7) Uani 1 1 d . . . . .
C14 C 0.0045(3) 0.28637(16) 0.6405(3) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.007220 0.327299 0.672351 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0952(3) 0.24583(17) 0.6669(3) 0.0431(8) Uani 1 1 d . . . . .
H15 H -0.158406 0.259077 0.719722 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1018(3) 0.18434(17) 0.6142(4) 0.0444(8) Uani 1 1 d . . . . .
H16 H -0.171031 0.157817 0.630209 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0067(3) 0.16337(15) 0.5395(3) 0.0396(7) Uani 1 1 d . . . . .
H17 H -0.011264 0.122924 0.504605 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0973(3) 0.20390(14) 0.5167(3) 0.0334(7) Uani 1 1 d . . . . .
C19 C 0.2116(3) 0.18687(15) 0.4416(3) 0.0325(7) Uani 1 1 d . . . . .
C21 C 0.4978(3) 0.30615(13) 0.3837(3) 0.0268(6) Uani 1 1 d . . . . .
C22 C 0.6423(3) 0.30718(13) 0.4051(3) 0.0336(7) Uani 1 1 d . . . . .
H22 H 0.690129 0.270347 0.429030 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7128(3) 0.35994(15) 0.3920(3) 0.0354(7) Uani 1 1 d . . . . .
H23 H 0.807654 0.358522 0.408804 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6474(3) 0.41636(14) 0.3542(3) 0.0335(7) Uani 1 1 d . . . . .
C25 C 0.5034(3) 0.41641(14) 0.3297(3) 0.0350(7) Uani 1 1 d . . . . .
H25 H 0.456528 0.453262 0.303403 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4315(3) 0.36320(14) 0.3441(3) 0.0328(6) Uani 1 1 d . . . . .
H26 H 0.336667 0.364715 0.327273 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8647(4) 0.46829(19) 0.3566(4) 0.0531(9) Uani 1 1 d . . . . .
H28A H 0.901414 0.456272 0.450862 0.080 Uiso 1 1 calc R U . . .
H28B H 0.898433 0.508842 0.338785 0.080 Uiso 1 1 calc R U . . .
H28C H 0.892196 0.438618 0.293562 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6532(4) 0.52928(15) 0.3213(4) 0.0496(9) Uani 1 1 d . . . . .
H29A H 0.585883 0.529710 0.236971 0.074 Uiso 1 1 calc R U . . .
H29B H 0.719658 0.561242 0.316893 0.074 Uiso 1 1 calc R U . . .
H29C H 0.609670 0.536807 0.399521 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4985(3) 0.18944(13) 0.3823(3) 0.0292(6) Uani 1 1 d . . . . .
C32 C 0.5224(3) 0.14415(13) 0.4862(3) 0.0309(6) Uani 1 1 d . . . . .
H32 H 0.484411 0.149185 0.565538 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6009(3) 0.09200(13) 0.4750(3) 0.0311(6) Uani 1 1 d . . . . .
H33 H 0.615123 0.062868 0.546824 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6594(3) 0.08244(13) 0.3567(3) 0.0300(6) Uani 1 1 d . . . . .
C35 C 0.6364(3) 0.12843(13) 0.2516(3) 0.0322(6) Uani 1 1 d . . . . .
H35 H 0.673785 0.123517 0.171845 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5594(3) 0.18048(13) 0.2657(3) 0.0311(6) Uani 1 1 d . . . . .
H36 H 0.547440 0.210520 0.195745 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7666(4) -0.01465(16) 0.4544(4) 0.0484(9) Uani 1 1 d . . . . .
H38A H 0.828936 0.004578 0.529254 0.073 Uiso 1 1 calc R U . . .
H38B H 0.808467 -0.050952 0.423004 0.073 Uiso 1 1 calc R U . . .
H38C H 0.684986 -0.026577 0.486492 0.073 Uiso 1 1 calc R U . . .
C39 C 0.8111(4) 0.02549(17) 0.2305(4) 0.0493(9) Uani 1 1 d . . . . .
H39A H 0.752345 0.032974 0.142412 0.074 Uiso 1 1 calc R U . . .
H39B H 0.851216 -0.015187 0.230106 0.074 Uiso 1 1 calc R U . . .
H39C H 0.882025 0.056387 0.245867 0.074 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 13 0 0.0250
2 -13 0 0.0250
0 -1 -6 0.1180
0 1 6 0.1180
-1 14 1 0.0306
1 -14 -1 0.0306
-6 -3 0 0.0230
6 3 0 0.0230
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
C13 S12 C11 92.33(14) . . ?
C24 N27 C28 119.9(3) . . ?
C24 N27 C29 121.1(3) . . ?
C29 N27 C28 118.2(3) . . ?
C34 N37 C38 120.1(3) . . ?
C34 N37 C39 119.9(3) . . ?
C39 N37 C38 117.3(3) . . ?
C11 C1 C21 123.7(2) . . ?
C11 C1 C31 120.1(3) . . ?
C21 C1 C31 116.0(2) . . ?
C1 C11 S12 123.1(2) . . ?
C1 C11 C19 125.2(3) . . ?
C19 C11 S12 111.6(2) . . ?
C14 C13 S12 124.6(3) . . ?
C18 C13 S12 114.3(2) . . ?
C18 C13 C14 121.1(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 C19 114.8(3) . . ?
C17 C18 C19 125.0(3) . . ?
O19 C19 C11 127.6(3) . . ?
O19 C19 C18 125.5(3) . . ?
C18 C19 C11 106.5(2) . . ?
C22 C21 C1 120.2(2) . . ?
C26 C21 C1 123.8(3) . . ?
C26 C21 C22 116.0(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
N27 C24 C23 122.0(3) . . ?
N27 C24 C25 120.8(3) . . ?
C23 C24 C25 117.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N27 C29 H29A 109.5 . . ?
N27 C29 H29B 109.5 . . ?
N27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C1 121.1(2) . . ?
C32 C31 C36 117.1(3) . . ?
C36 C31 C1 121.4(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
N37 C34 C33 121.6(3) . . ?
N37 C34 C35 120.9(3) . . ?
C33 C34 C35 117.4(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
N37 C38 H38A 109.5 . . ?
N37 C38 H38B 109.5 . . ?
N37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N37 C39 H39A 109.5 . . ?
N37 C39 H39B 109.5 . . ?
N37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
S12 C11 1.780(3) . ?
S12 C13 1.742(3) . ?
O19 C19 1.141(4) . ?
N27 C24 1.381(4) . ?
N27 C28 1.430(5) . ?
N27 C29 1.427(5) . ?
N37 C34 1.386(4) . ?
N37 C38 1.443(4) . ?
N37 C39 1.443(4) . ?
C1 C11 1.371(4) . ?
C1 C21 1.476(4) . ?
C1 C31 1.476(4) . ?
C11 C19 1.542(4) . ?
C13 C14 1.392(4) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(4) . ?
C18 C19 1.510(4) . ?
C21 C22 1.417(4) . ?
C21 C26 1.410(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(5) . ?
C24 C25 1.410(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.392(4) . ?
C31 C36 1.400(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.403(4) . ?
C34 C35 1.411(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
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
S12 C11 C19 O19 168.1(3) . . . . ?
S12 C11 C19 C18 -4.8(3) . . . . ?
S12 C13 C14 C15 179.3(3) . . . . ?
S12 C13 C18 C17 -177.3(2) . . . . ?
S12 C13 C18 C19 3.0(3) . . . . ?
N27 C24 C25 C26 178.7(3) . . . . ?
N37 C34 C35 C36 177.7(3) . . . . ?
C1 C11 C19 O19 -14.5(5) . . . . ?
C1 C11 C19 C18 172.7(3) . . . . ?
C1 C21 C22 C23 -178.8(3) . . . . ?
C1 C21 C26 C25 179.4(3) . . . . ?
C1 C31 C32 C33 -174.2(3) . . . . ?
C1 C31 C36 C35 175.1(3) . . . . ?
C11 S12 C13 C14 175.9(3) . . . . ?
C11 S12 C13 C18 -5.1(3) . . . . ?
C11 C1 C21 C22 149.3(3) . . . . ?
C11 C1 C21 C26 -31.1(4) . . . . ?
C11 C1 C31 C32 -50.6(4) . . . . ?
C11 C1 C31 C36 136.4(3) . . . . ?
C13 S12 C11 C1 -171.9(3) . . . . ?
C13 S12 C11 C19 5.6(2) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C13 C18 C19 O19 -171.8(3) . . . . ?
C13 C18 C19 C11 1.2(3) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
C14 C13 C18 C19 -177.9(3) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C13 -2.0(5) . . . . ?
C16 C17 C18 C19 177.6(3) . . . . ?
C17 C18 C19 O19 8.5(5) . . . . ?
C17 C18 C19 C11 -178.5(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C21 C1 C11 S12 -14.1(4) . . . . ?
C21 C1 C11 C19 168.7(3) . . . . ?
C21 C1 C31 C32 124.3(3) . . . . ?
C21 C1 C31 C36 -48.7(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C22 C23 C24 N27 -178.0(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
C28 N27 C24 C23 0.5(5) . . . . ?
C28 N27 C24 C25 -177.5(3) . . . . ?
C29 N27 C24 C23 -169.2(3) . . . . ?
C29 N27 C24 C25 12.8(5) . . . . ?
C31 C1 C11 S12 160.4(2) . . . . ?
C31 C1 C11 C19 -16.8(4) . . . . ?
C31 C1 C21 C22 -25.4(4) . . . . ?
C31 C1 C21 C26 154.1(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 1.8(5) . . . . ?
C32 C33 C34 N37 -176.8(3) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C36 C31 C32 C33 -0.9(5) . . . . ?
C38 N37 C34 C33 -8.4(5) . . . . ?
C38 N37 C34 C35 174.0(3) . . . . ?
C39 N37 C34 C33 -169.1(3) . . . . ?
C39 N37 C34 C35 13.3(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.6734 13.4558 0.0838 -0.1463 0.3567 -0.9227
1.6734 -13.4558 -0.0838 0.1463 -0.3567 0.9227
-0.1206 -1.1720 -6.1793 -0.3482 0.8369 0.4223
0.1206 1.1720 6.1793 0.3482 -0.8369 -0.4223
-0.8977 13.7347 0.7771 -0.2017 0.1889 -0.9611
0.8977 -13.7347 -0.7771 0.2017 -0.1889 0.9611
-6.1803 -3.2859 0.0195 0.8220 0.5660 0.0623
6.1803 3.2859 -0.0195 -0.8220 -0.5660 -0.0623
