#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:56:22 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572080.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_1572080
loop_
_publ_author_name
'Huang, Wenbin'
'Zhu, Yuxin'
'Xie, Xinwei'
'Tang, Guanqun'
'Zhou, Kang'
'Song, Lijuan'
'He, Zikai'
_publ_section_title
;
 Utilizing weakly donor-acceptor ternary π-conjugated architecture
 to achieve single-component white luminescence and stimulus-responsive
 room-temperature phosphorescence.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12316
_journal_page_last               12325
_journal_paper_doi               10.1039/d4sc02525c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H21 N O S'
_chemical_formula_sum            'C36 H21 N O S'
_chemical_formula_weight         515.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g1dxv
_audit_creation_date             2023-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-25 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.267(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7977(11)
_cell_length_b                   3.9818(2)
_cell_length_c                   24.8783(10)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    303.7(4)
_cell_measurement_theta_max      72.4620
_cell_measurement_theta_min      2.3510
_cell_volume                     2436.74(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.7(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  50.00   0.50    1.94    --   43.30 -39.00 -37.00  168
  2  ω     44.00  69.00   0.50    1.94    --   43.30 -19.00 -60.00   50
  3  ω     83.00 131.00   0.50    7.75    --  108.63 -39.00 -37.00   96
  4  ω     81.00 106.00   0.50    7.75    --  108.63 -94.00  30.00   50
  5  ω     31.00 128.00   0.50    7.75    --  108.63 -30.00 120.00  194
  6  ω     85.00 178.00   0.50    7.75    --  108.63  30.00  60.00  186
  7  ω    105.00 178.00   0.50    7.75    --  108.63  39.00 116.00  146
  8  ω     27.00 120.00   0.50    1.94    --   43.30  39.00 116.00  186
  9  ω     22.00  94.00   0.50    1.94    --   43.30-125.00-120.00  144
 10  ω     70.00  97.00   0.50    7.75    --  108.63-125.00-180.00   54
 11  ω     36.00  67.00   0.50    7.75    --  108.63-125.00-180.00   62
 12  ω    -29.00  -4.00   0.50    1.94    --   43.30 -19.00 -60.00   50
 13  ω    -71.00 -46.00   0.50    1.94    --  -43.30 -39.00 -37.00   50
 14  ω    -74.00 -28.00   0.50    7.75    -- -102.00 125.00 -60.00   92
 15  ω   -122.00 -61.00   0.50    7.75    -- -102.00  39.00 116.00  122
 16  ω   -152.00-127.00   0.50    7.75    -- -102.00 -39.00 -37.00   50
 17  ω   -112.00 -31.00   0.50    7.75    -- -102.00 125.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030051000
_diffrn_orient_matrix_UB_12      -0.1477181000
_diffrn_orient_matrix_UB_13      -0.0575066000
_diffrn_orient_matrix_UB_21      -0.0581862000
_diffrn_orient_matrix_UB_22      -0.1248394000
_diffrn_orient_matrix_UB_23      0.0039583000
_diffrn_orient_matrix_UB_31      -0.0229998000
_diffrn_orient_matrix_UB_32      0.3350187000
_diffrn_orient_matrix_UB_33      -0.0239551000
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.486
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0537
_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)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             4824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02525c2.cif
_cod_data_source_block           DBTDBFCZ
_cod_depositor_comments
'Adding full bibliography for 1572080--1572081.cif.'
_cod_database_code               1572080
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O N'
_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 99.96
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35)
;
_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 7.094
_oxdiff_exptl_absorpt_empirical_full_min 0.323
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1 S 0.27172(3) 0.7116(2) 0.51503(3) 0.0564(2) Uani 1 1 d . . . . .
O1 O 0.42071(7) 0.7077(6) 0.39056(7) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.46434(10) 0.4523(7) 0.18254(9) 0.0508(7) Uani 1 1 d . . . . .
C1 C 0.42884(12) 0.3165(9) 0.13908(11) 0.0495(7) Uani 1 1 d . . . . .
C2 C 0.37449(13) 0.2275(9) 0.13651(12) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.355625 0.254092 0.166253 0.067 Uiso 1 1 calc R U . . .
C3 C 0.34942(15) 0.0981(10) 0.08830(13) 0.0680(10) Uani 1 1 d . . . . .
H3 H 0.312923 0.038080 0.085507 0.082 Uiso 1 1 calc R U . . .
C4 C 0.37729(17) 0.0554(11) 0.04399(14) 0.0742(11) Uani 1 1 d . . . . .
H4 H 0.359329 -0.033644 0.012079 0.089 Uiso 1 1 calc R U . . .
C5 C 0.43121(17) 0.1430(10) 0.04653(13) 0.0693(10) Uani 1 1 d . . . . .
H5 H 0.449863 0.113421 0.016712 0.083 Uiso 1 1 calc R U . . .
C6 C 0.45734(14) 0.2769(9) 0.09469(11) 0.0538(8) Uani 1 1 d . . . . .
C7 C 0.51202(13) 0.4009(9) 0.11034(12) 0.0549(8) Uani 1 1 d . . . . .
C8 C 0.55740(16) 0.4334(10) 0.08317(14) 0.0677(10) Uani 1 1 d . . . . .
H8 H 0.556287 0.359434 0.047590 0.081 Uiso 1 1 calc R U . . .
C9 C 0.60405(16) 0.5763(11) 0.10951(16) 0.0738(11) Uani 1 1 d . . . . .
H9 H 0.634289 0.603282 0.091308 0.089 Uiso 1 1 calc R U . . .
C10 C 0.60620(14) 0.6796(11) 0.16270(16) 0.0719(10) Uani 1 1 d . . . . .
H10 H 0.638265 0.771928 0.179939 0.086 Uiso 1 1 calc R U . . .
C11 C 0.56186(13) 0.6495(10) 0.19106(13) 0.0599(9) Uani 1 1 d . . . . .
H11 H 0.563463 0.723104 0.226707 0.072 Uiso 1 1 calc R U . . .
C12 C 0.51467(12) 0.5047(9) 0.16429(12) 0.0518(8) Uani 1 1 d . . . . .
C13 C 0.45221(12) 0.5064(9) 0.23588(11) 0.0476(7) Uani 1 1 d . . . . .
C14 C 0.49008(12) 0.3994(9) 0.27960(11) 0.0506(8) Uani 1 1 d . . . . .
H14 H 0.521169 0.285426 0.272584 0.061 Uiso 1 1 calc R U . . .
C15 C 0.48198(12) 0.4602(9) 0.33252(11) 0.0498(8) Uani 1 1 d . . . . .
H15 H 0.507284 0.394072 0.361399 0.060 Uiso 1 1 calc R U . . .
C16 C 0.43499(11) 0.6224(8) 0.34066(10) 0.0448(7) Uani 1 1 d . . . . .
C17 C 0.39488(11) 0.7164(8) 0.29847(11) 0.0445(7) Uani 1 1 d . . . . .
C18 C 0.40438(11) 0.6635(8) 0.24541(11) 0.0462(7) Uani 1 1 d . . . . .
H18 H 0.379120 0.732182 0.216674 0.055 Uiso 1 1 calc R U . . .
C19 C 0.35186(11) 0.8634(8) 0.32476(11) 0.0464(7) Uani 1 1 d . . . . .
C20 C 0.30010(12) 0.9949(9) 0.30770(12) 0.0517(8) Uani 1 1 d . . . . .
H20 H 0.286876 1.006655 0.271062 0.062 Uiso 1 1 calc R U . . .
C21 C 0.26947(13) 1.1058(9) 0.34621(12) 0.0554(8) Uani 1 1 d . . . . .
H21 H 0.234719 1.188524 0.335403 0.066 Uiso 1 1 calc R U . . .
C22 C 0.28918(12) 1.0977(9) 0.40141(12) 0.0533(8) Uani 1 1 d . . . . .
H22 H 0.267157 1.175832 0.426328 0.064 Uiso 1 1 calc R U . . .
C23 C 0.34080(12) 0.9762(9) 0.42019(11) 0.0473(7) Uani 1 1 d . . . . .
C24 C 0.36984(11) 0.8572(8) 0.38043(11) 0.0449(7) Uani 1 1 d . . . . .
C25 C 0.36462(12) 0.9923(8) 0.47847(11) 0.0465(7) Uani 1 1 d . . . . .
C26 C 0.41682(12) 1.1219(9) 0.49144(12) 0.0539(8) Uani 1 1 d . . . . .
H26 H 0.436308 1.191561 0.463870 0.065 Uiso 1 1 calc R U . . .
C27 C 0.44026(13) 1.1484(10) 0.54543(12) 0.0590(9) Uani 1 1 d . . . . .
H27 H 0.474993 1.237863 0.553374 0.071 Uiso 1 1 calc R U . . .
C28 C 0.41264(13) 1.0441(9) 0.58674(12) 0.0563(9) Uani 1 1 d . . . . .
H28 H 0.428451 1.066132 0.622511 0.068 Uiso 1 1 calc R U . . .
C29 C 0.36070(13) 0.9045(8) 0.57524(11) 0.0502(8) Uani 1 1 d . . . . .
C30 C 0.33650(12) 0.8888(8) 0.52070(11) 0.0466(7) Uani 1 1 d . . . . .
C31 C 0.27730(14) 0.6410(9) 0.58467(12) 0.0567(8) Uani 1 1 d . . . . .
C32 C 0.23893(16) 0.4849(11) 0.61212(16) 0.0720(10) Uani 1 1 d . . . . .
H32 H 0.206367 0.408088 0.593532 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2499(2) 0.4459(12) 0.66721(17) 0.0863(13) Uani 1 1 d . . . . .
H33 H 0.224458 0.342306 0.686149 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2985(2) 0.5596(12) 0.69492(16) 0.0861(14) Uani 1 1 d . . . . .
H34 H 0.305342 0.530108 0.732240 0.103 Uiso 1 1 calc R U . . .
C35 C 0.33657(17) 0.7146(11) 0.66815(13) 0.0721(11) Uani 1 1 d . . . . .
H35 H 0.368982 0.789901 0.687236 0.087 Uiso 1 1 calc R U . . .
C36 C 0.32646(14) 0.7596(9) 0.61161(12) 0.0568(8) Uani 1 1 d . . . . .
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_
_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
C31 S1 C30 91.62(15) . . ?
C16 O1 C24 105.88(19) . . ?
C1 N1 C13 126.2(2) . . ?
C12 N1 C1 107.7(2) . . ?
C12 N1 C13 126.0(2) . . ?
C2 C1 N1 129.8(3) . . ?
C2 C1 C6 121.5(3) . . ?
C6 C1 N1 108.7(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 107.4(3) . . ?
C5 C6 C7 132.7(3) . . ?
C8 C7 C6 133.5(3) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 106.7(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.7(3) . . ?
C12 C11 H11 121.2 . . ?
N1 C12 C7 109.4(3) . . ?
C11 C12 N1 129.5(3) . . ?
C11 C12 C7 121.0(3) . . ?
C14 C13 N1 118.6(3) . . ?
C18 C13 N1 121.1(3) . . ?
C18 C13 C14 120.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 H15 121.5 . . ?
O1 C16 C17 111.7(2) . . ?
C15 C16 O1 124.8(2) . . ?
C15 C16 C17 123.5(3) . . ?
C16 C17 C19 105.3(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C19 135.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C17 135.7(3) . . ?
C24 C19 C17 106.2(2) . . ?
C24 C19 C20 118.1(3) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C25 122.9(3) . . ?
C24 C23 C22 114.8(2) . . ?
C24 C23 C25 122.1(3) . . ?
O1 C24 C19 110.8(2) . . ?
C23 C24 O1 124.2(2) . . ?
C23 C24 C19 125.0(3) . . ?
C26 C25 C23 118.8(3) . . ?
C26 C25 C30 118.3(3) . . ?
C30 C25 C23 122.9(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C36 129.2(3) . . ?
C30 C29 C36 111.9(3) . . ?
C25 C30 S1 127.0(2) . . ?
C25 C30 C29 121.2(3) . . ?
C29 C30 S1 111.7(2) . . ?
C32 C31 S1 126.1(3) . . ?
C32 C31 C36 121.8(3) . . ?
C36 C31 S1 112.2(2) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C29 112.5(3) . . ?
C31 C36 C35 118.0(3) . . ?
C35 C36 C29 129.4(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 C30 1.744(3) . ?
S1 C31 1.743(3) . ?
O1 C16 1.376(3) . ?
O1 C24 1.389(3) . ?
N1 C1 1.413(4) . ?
N1 C12 1.397(4) . ?
N1 C13 1.414(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C13 C14 1.410(4) . ?
C13 C18 1.388(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.386(4) . ?
C17 C19 1.444(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(4) . ?
C19 C24 1.400(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(4) . ?
C23 C24 1.379(4) . ?
C23 C25 1.496(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.395(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(5) . ?
C29 C30 1.414(4) . ?
C29 C36 1.437(5) . ?
C31 C32 1.387(5) . ?
C31 C36 1.397(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.409(4) . ?
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
S1 C31 C32 C33 179.4(3) . . . . ?
S1 C31 C36 C29 -1.1(4) . . . . ?
S1 C31 C36 C35 -179.2(3) . . . . ?
O1 C16 C17 C18 176.7(3) . . . . ?
O1 C16 C17 C19 -1.6(3) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
N1 C1 C6 C7 -1.7(4) . . . . ?
N1 C13 C14 C15 176.6(3) . . . . ?
N1 C13 C18 C17 -178.8(3) . . . . ?
C1 N1 C12 C7 -0.7(4) . . . . ?
C1 N1 C12 C11 176.3(4) . . . . ?
C1 N1 C13 C14 132.9(3) . . . . ?
C1 N1 C13 C18 -47.6(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C6 C7 C8 -178.1(4) . . . . ?
C1 C6 C7 C12 1.2(4) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C7 C12 180.0(4) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C12 N1 -0.3(4) . . . . ?
C6 C7 C12 C11 -177.7(3) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C8 C7 C12 N1 179.1(3) . . . . ?
C8 C7 C12 C11 1.8(5) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 N1 -178.2(4) . . . . ?
C10 C11 C12 C7 -1.4(6) . . . . ?
C12 N1 C1 C2 -178.7(4) . . . . ?
C12 N1 C1 C6 1.5(4) . . . . ?
C12 N1 C13 C14 -43.0(5) . . . . ?
C12 N1 C13 C18 136.6(4) . . . . ?
C12 C7 C8 C9 -1.7(6) . . . . ?
C13 N1 C1 C2 4.8(6) . . . . ?
C13 N1 C1 C6 -174.9(3) . . . . ?
C13 N1 C12 C7 175.7(3) . . . . ?
C13 N1 C12 C11 -7.2(6) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C14 C15 C16 O1 -179.0(3) . . . . ?
C14 C15 C16 C17 2.2(5) . . . . ?
C15 C16 C17 C18 -4.4(5) . . . . ?
C15 C16 C17 C19 177.3(3) . . . . ?
C16 O1 C24 C19 0.6(3) . . . . ?
C16 O1 C24 C23 179.3(3) . . . . ?
C16 C17 C18 C13 2.7(5) . . . . ?
C16 C17 C19 C20 -177.1(4) . . . . ?
C16 C17 C19 C24 1.9(4) . . . . ?
C17 C19 C20 C21 177.9(4) . . . . ?
C17 C19 C24 O1 -1.6(4) . . . . ?
C17 C19 C24 C23 179.7(3) . . . . ?
C18 C13 C14 C15 -2.9(5) . . . . ?
C18 C17 C19 C20 5.0(7) . . . . ?
C18 C17 C19 C24 -176.0(4) . . . . ?
C19 C17 C18 C13 -179.6(4) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C19 C24 O1 177.6(3) . . . . ?
C20 C19 C24 C23 -1.1(5) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C21 C22 C23 C25 174.5(3) . . . . ?
C22 C23 C24 O1 -176.1(3) . . . . ?
C22 C23 C24 C19 2.4(5) . . . . ?
C22 C23 C25 C26 -130.2(4) . . . . ?
C22 C23 C25 C30 48.6(5) . . . . ?
C23 C25 C26 C27 178.6(3) . . . . ?
C23 C25 C30 S1 2.6(5) . . . . ?
C23 C25 C30 C29 179.3(3) . . . . ?
C24 O1 C16 C15 -178.3(3) . . . . ?
C24 O1 C16 C17 0.7(3) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
C24 C23 C25 C26 45.8(5) . . . . ?
C24 C23 C25 C30 -135.4(3) . . . . ?
C25 C23 C24 O1 7.5(5) . . . . ?
C25 C23 C24 C19 -173.9(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C25 C30 S1 -178.6(3) . . . . ?
C26 C25 C30 C29 -2.0(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -3.1(5) . . . . ?
C27 C28 C29 C36 175.3(3) . . . . ?
C28 C29 C30 S1 -179.3(3) . . . . ?
C28 C29 C30 C25 3.6(5) . . . . ?
C28 C29 C36 C31 -179.1(3) . . . . ?
C28 C29 C36 C35 -1.3(6) . . . . ?
C30 S1 C31 C32 -177.7(3) . . . . ?
C30 S1 C31 C36 2.0(3) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C30 C29 C36 C31 -0.6(4) . . . . ?
C30 C29 C36 C35 177.2(4) . . . . ?
C31 S1 C30 C25 174.6(3) . . . . ?
C31 S1 C30 C29 -2.3(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C31 C36 C29 178.5(3) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C29 -178.0(4) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C36 C29 C30 S1 2.0(3) . . . . ?
C36 C29 C30 C25 -175.1(3) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
