#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:42:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059535.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_7059535
loop_
_publ_author_name
'Salami, Fatemeh'
'Zhao, Yuming'
_publ_section_title
;
 Synthesis and characterization of bis(dithiafulvenyl)-substituted
 fluorenones and fluorenylidene-1,3-dithioles
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9179
_journal_page_last               9189
_journal_paper_doi               10.1039/D0NJ01495H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C36 H50 S4'
_chemical_formula_sum            'C36 H50 S4'
_chemical_formula_weight         611.00
_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_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32000(10)
_cell_length_b                   10.2529(2)
_cell_length_c                   35.0079(5)
_cell_measurement_reflns_used    17162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1920
_cell_measurement_theta_min      2.4620
_cell_volume                     3342.78(9)
_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 (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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_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  25.00   0.50    2.24    --  -47.95  37.00 -60.00  118
  2  ω    -16.00  28.00   0.50    2.24    --  -47.95  19.00-150.00   88
  3  ω    -43.00 -14.00   0.50   11.00    --  -86.25  45.00  30.00   58
  4  ω    -81.00   2.00   0.50    2.24    --  -47.95 106.00-171.00  166
  5  ω     19.00  85.00   0.50    2.24    --   47.95-106.00  88.00  132
  6  ω     35.00 107.00   0.50   11.00    --  107.75-106.00  88.00  144
  7  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 120.00   88
  8  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00 120.00  142
  9  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00  90.00  142
 10  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00  90.00   88
 11  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 150.00   88
 12  ω     35.00 131.00   0.50    8.00    --  107.75 -77.00  90.00  192
 13  ω     95.00 178.00   0.50    8.00    --  107.75  30.00 -90.00  166
 14  ω    105.00 178.00   0.50    8.00    --  107.75 106.00-171.00  146
 15  ω     95.00 178.00   0.50    8.00    --  107.75  45.00-120.00  166
 16  ω     95.00 178.00   0.50    8.00    --  107.75  45.00   0.00  166
 17  ω     95.00 178.00   0.50    8.00    --  107.75  45.00  90.00  166
 18  ω     95.00 178.00   0.50    8.00    --  107.75  45.00 150.00  166
 19  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00-120.00   88
 20  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00-150.00  142
 21  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00-150.00   88
 22  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 -90.00   88
 23  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 -30.00   88
 24  ω    -81.00 -13.00   0.50    8.00    --  -86.25 106.00-171.00  136
 25  ω   -120.00 -25.00   0.50    2.00    --  -47.95 -77.00-180.00  190
 26  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00-120.00   94
 27  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00 -60.00   94
 28  ω   -159.00 -83.00   0.50    8.00    --  -86.25-106.00  88.00  152
 29  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00 150.00   94
 30  ω     82.00 108.00   0.50    8.00    --  107.75-109.00-176.00   52
 31  ω    -13.00  27.00   0.50    2.00    --  -47.82  19.00  60.00   80
 32  ω     -6.00  20.00   0.50    2.00    --  -47.82  19.00 150.00   52
 33  ω     64.00  91.00   0.50    2.00    --   47.82-125.00   0.00   54
 34  ω     40.00  71.00   0.50    2.00    --   47.82-125.00-180.00   62
 35  ω    -63.00 -23.00   0.50    8.00    --  -86.25  61.00 -90.00   80
 36  ω    107.00 176.00   0.50    8.00    --  107.75  45.00 -30.00  138
 37  ω     81.00 107.00   0.50    8.00    --  107.75-102.00-118.10   52
 38  ω     59.00 104.00   0.50    8.00    --  107.75 -94.00 -90.00   90
 39  ω     40.00  66.00   0.50    8.00    --  107.75-102.00-118.10   52
 40  ω     85.00 112.00   0.50    8.00    --  107.75-125.00  90.00   54
 41  ω     36.00  61.00   0.50    8.00    --  107.75-125.00-180.00   50
 42  ω    120.00 163.00   0.50    8.00    --  107.75  45.00-180.00   86
 43  ω     80.00 106.00   0.50    8.00    --  107.75 -94.00   0.00   52
 44  ω     43.00  73.00   0.50    8.00    --  107.75-125.00  90.00   60
 45  ω     97.00 139.00   0.50    8.00    --  107.75  15.00 -30.00   84
 46  ω     51.00 106.00   0.50    8.00    --  107.75 -99.00 -41.89  110
 47  ω     40.00  84.00   0.50    8.00    --  107.75 -94.00  30.00   88
 48  ω    131.00 164.00   0.50    8.00    --  107.75 125.00  30.00   66
 49  ω     81.00 107.00   0.50    8.00    --  107.75-102.00 118.03   52
 50  ω     82.00 112.00   0.50    8.00    --  107.75-125.00 -90.00   60
 51  ω    106.00 131.00   0.50    8.00    --  107.75  61.00-180.00   50
 52  ω    143.00 169.00   0.50    8.00    --  107.75  61.00-180.00   52
 53  ω     36.00  75.00   0.50    8.00    --  107.75 -94.00   0.00   78
 54  ω     35.00  60.00   0.50    8.00    --  107.75 -61.00   0.00   50
 55  ω     57.00 106.00   0.50    8.00    --  107.75 -94.00 -30.00   98
 56  ω    -66.00 -41.00   0.50    2.00    --  -47.82 109.00 -80.00   50
 57  ω     61.00  87.00   0.50    8.00    --  107.75 -94.00-120.00   52
 58  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00 -60.00  188
 59  ω   -119.00 -33.00   0.50    2.00    --  -47.82 -57.00  90.00  172
 60  ω   -119.00 -34.00   0.50    2.00    --  -47.82 -50.00-155.73  170
 61  ω   -119.00 -33.00   0.50    2.00    --  -47.82 -57.00 -30.00  172
 62  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00-120.00  188
 63  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00   0.00  188
 64  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00  90.00  188
 65  ω   -121.00 -47.00   0.50    2.00    --  -47.82 -37.00-150.00  148
 66  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00  60.00  188
 67  ω     30.00  55.00   0.50    2.00    --   47.82-109.00-176.00   50
 68  ω     30.00  55.00   0.50    2.00    --   47.82-109.00-176.00   50
 69  ω    -72.00 -47.00   0.50    8.00    --  -86.25 109.00 -80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564076000
_diffrn_orient_matrix_UB_12      -0.1115739000
_diffrn_orient_matrix_UB_13      0.0259443000
_diffrn_orient_matrix_UB_21      0.0077335000
_diffrn_orient_matrix_UB_22      0.0940805000
_diffrn_orient_matrix_UB_23      0.0343432000
_diffrn_orient_matrix_UB_31      -0.1552341000
_diffrn_orient_matrix_UB_32      -0.0359701000
_diffrn_orient_matrix_UB_33      0.0093336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            56658
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.518
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0638
_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)+(0.1297P)²+0.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5664
_reflns_number_total             6956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01495h2.cif
_cod_data_source_block           9floc10
_cod_depositor_comments
;Adding full bibliography for 7059533--7059535.cif.

 Adding full bibliography for 7059533--7059535.cif.
;
_cod_database_code               7059535
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C36H50S4
_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   0.897
_shelx_estimated_absorpt_t_min   0.544
_diffrn_oxdiff_digest_frames
;
01c80f1d8cba99039968c412e1943485b50733273ae
;
_diffrn_oxdiff_digest_hkl
;
01660dd7f9f0c4892459417f6274ff44d8bf38
;
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C)
;
_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 3.560
_oxdiff_exptl_absorpt_empirical_full_min 0.426
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 0.87699(6) 0.11027(6) 0.82812(2) 0.03015(17) Uani 1 1 d . . . . .
S2 S 0.59331(6) 0.10076(6) 0.79018(2) 0.03063(18) Uani 1 1 d . . . . .
S3 S 0.67665(7) -0.09787(6) 0.73230(2) 0.03317(18) Uani 1 1 d . . . . .
S4 S 1.00477(6) -0.08693(6) 0.77607(2) 0.03162(18) Uani 1 1 d . . . . .
C1 C 0.7261(2) 0.0053(2) 0.77033(6) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.8575(2) 0.0086(2) 0.78801(6) 0.0294(5) Uani 1 1 d . . . . .
C3 C 0.7019(2) 0.1727(2) 0.82656(6) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.6532(2) 0.2646(2) 0.85112(7) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.7358(3) 0.3301(2) 0.88206(7) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.8783(3) 0.3188(3) 0.89598(7) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.941190 0.257975 0.884841 0.040 Uiso 1 1 calc R . . . .
C7 C 0.9270(3) 0.3971(3) 0.92615(7) 0.0349(6) Uani 1 1 d . . . . .
H7 H 1.023934 0.390004 0.935293 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8358(3) 0.4859(3) 0.94328(7) 0.0368(6) Uani 1 1 d . . . . .
H8 H 0.870842 0.538078 0.964043 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6943(3) 0.4982(3) 0.93002(7) 0.0360(6) Uani 1 1 d . . . . .
H9 H 0.632003 0.558703 0.941501 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6451(3) 0.4209(3) 0.89982(7) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.5036(3) 0.4146(2) 0.88024(7) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.3785(3) 0.4849(3) 0.88676(7) 0.0361(6) Uani 1 1 d . . . . .
H12 H 0.376983 0.548578 0.906460 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2569(3) 0.4602(3) 0.86407(8) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.171257 0.507684 0.868128 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2586(3) 0.3664(3) 0.83527(8) 0.0394(6) Uani 1 1 d . . . . .
H14 H 0.173770 0.349839 0.820125 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3836(3) 0.2963(3) 0.82841(7) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.384288 0.233119 0.808567 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5069(3) 0.3199(2) 0.85090(7) 0.0312(5) Uani 1 1 d . . . . .
C17 C 0.5940(3) 0.0137(3) 0.69733(7) 0.0335(5) Uani 1 1 d . . . . .
H17A H 0.550609 -0.038422 0.676075 0.040 Uiso 1 1 calc R . . . .
H17B H 0.515112 0.060643 0.709594 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6943(3) 0.1141(3) 0.68062(7) 0.0320(5) Uani 1 1 d . . . . .
H18A H 0.781540 0.069792 0.671881 0.038 Uiso 1 1 calc R . . . .
H18B H 0.724238 0.177607 0.700696 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6211(2) 0.1867(3) 0.64695(7) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.587288 0.122073 0.627611 0.039 Uiso 1 1 calc R . . . .
H19B H 0.535722 0.232832 0.656138 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7175(2) 0.2850(3) 0.62791(7) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.803252 0.239247 0.618780 0.039 Uiso 1 1 calc R . . . .
H20B H 0.750594 0.350400 0.647091 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6422(3) 0.3552(3) 0.59421(7) 0.0342(5) Uani 1 1 d . . . . .
H21A H 0.610919 0.289548 0.574887 0.041 Uiso 1 1 calc R . . . .
H21B H 0.555101 0.398751 0.603319 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7355(3) 0.4564(3) 0.57517(7) 0.0349(5) Uani 1 1 d . . . . .
H22A H 0.766575 0.522426 0.594391 0.042 Uiso 1 1 calc R . . . .
H22B H 0.822549 0.413106 0.565961 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6582(3) 0.5248(3) 0.54170(7) 0.0359(6) Uani 1 1 d . . . . .
H23A H 0.571081 0.567641 0.551089 0.043 Uiso 1 1 calc R . . . .
H23B H 0.626509 0.458211 0.522725 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7475(3) 0.6267(3) 0.52167(7) 0.0359(6) Uani 1 1 d . . . . .
H24A H 0.834803 0.584713 0.512133 0.043 Uiso 1 1 calc R . . . .
H24B H 0.778361 0.694562 0.540356 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6646(3) 0.6912(3) 0.48823(8) 0.0405(6) Uani 1 1 d . . . . .
H25A H 0.631140 0.622678 0.470072 0.049 Uiso 1 1 calc R . . . .
H25B H 0.578710 0.734877 0.498013 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7525(3) 0.7912(3) 0.46678(8) 0.0477(7) Uani 1 1 d . . . . .
H26A H 0.692409 0.830463 0.446264 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.835118 0.747976 0.455773 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.786458 0.859470 0.484530 0.072 Uiso 1 1 calc GR . . . .
C27 C 1.1254(2) 0.0394(3) 0.75922(7) 0.0334(5) Uani 1 1 d . . . . .
H27A H 1.145859 0.102544 0.780111 0.040 Uiso 1 1 calc R . . . .
H27B H 1.217450 -0.001234 0.752485 0.040 Uiso 1 1 calc R . . . .
C28 C 1.0622(3) 0.1112(2) 0.72471(7) 0.0319(5) Uani 1 1 d . . . . .
H28A H 0.972695 0.155257 0.731975 0.038 Uiso 1 1 calc R . . . .
H28B H 1.036443 0.046971 0.704484 0.038 Uiso 1 1 calc R . . . .
C29 C 1.1626(3) 0.2120(3) 0.70856(7) 0.0339(5) Uani 1 1 d . . . . .
H29A H 1.251496 0.168607 0.700629 0.041 Uiso 1 1 calc R . . . .
H29B H 1.189265 0.276620 0.728626 0.041 Uiso 1 1 calc R . . . .
C30 C 1.0917(3) 0.2819(3) 0.67434(7) 0.0338(5) Uani 1 1 d . . . . .
H30A H 1.056490 0.215626 0.655679 0.041 Uiso 1 1 calc R . . . .
H30B H 1.007284 0.330494 0.683087 0.041 Uiso 1 1 calc R . . . .
C31 C 1.1889(3) 0.3762(3) 0.65417(8) 0.0375(6) Uani 1 1 d . . . . .
H31A H 1.273042 0.328019 0.645054 0.045 Uiso 1 1 calc R . . . .
H31B H 1.224480 0.442867 0.672669 0.045 Uiso 1 1 calc R . . . .
C32 C 1.1133(3) 0.4442(3) 0.62034(7) 0.0347(5) Uani 1 1 d . . . . .
H32A H 1.077269 0.377251 0.601979 0.042 Uiso 1 1 calc R . . . .
H32B H 1.029312 0.492337 0.629544 0.042 Uiso 1 1 calc R . . . .
C33 C 1.2091(3) 0.5386(3) 0.59967(7) 0.0368(6) Uani 1 1 d . . . . .
H33A H 1.291209 0.489873 0.589607 0.044 Uiso 1 1 calc R . . . .
H33B H 1.248086 0.603620 0.618234 0.044 Uiso 1 1 calc R . . . .
C34 C 1.1319(3) 0.6100(3) 0.56683(8) 0.0366(6) Uani 1 1 d . . . . .
H34A H 1.044848 0.652284 0.576405 0.044 Uiso 1 1 calc R . . . .
H34B H 1.100718 0.545712 0.547106 0.044 Uiso 1 1 calc R . . . .
C35 C 1.2246(3) 0.7129(3) 0.54854(8) 0.0439(7) Uani 1 1 d . . . . .
H35A H 1.258621 0.775394 0.568457 0.053 Uiso 1 1 calc R . . . .
H35B H 1.309988 0.670114 0.538170 0.053 Uiso 1 1 calc R . . . .
C36 C 1.1463(4) 0.7875(4) 0.51666(9) 0.0556(8) Uani 1 1 d . . . . .
H36A H 1.117779 0.727095 0.496034 0.083 Uiso 1 1 calc GR . . . .
H36B H 1.209951 0.854519 0.506762 0.083 Uiso 1 1 calc GR . . . .
H36C H 1.060638 0.828924 0.526582 0.083 Uiso 1 1 calc GR . . . .
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'
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
C3 S1 C2 97.16(12) . . ?
C1 S2 C3 97.28(11) . . ?
C1 S3 C17 102.93(12) . . ?
C2 S4 C27 100.30(12) . . ?
S2 C1 S3 118.22(14) . . ?
C2 C1 S2 116.64(19) . . ?
C2 C1 S3 124.86(19) . . ?
S4 C2 S1 117.77(14) . . ?
C1 C2 S1 116.48(18) . . ?
C1 C2 S4 125.62(19) . . ?
S1 C3 S2 112.26(13) . . ?
C4 C3 S1 124.4(2) . . ?
C4 C3 S2 123.36(18) . . ?
C3 C4 C5 127.1(2) . . ?
C3 C4 C16 126.2(2) . . ?
C5 C4 C16 106.6(2) . . ?
C6 C5 C4 133.0(2) . . ?
C6 C5 C10 118.3(2) . . ?
C10 C5 C4 108.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C11 107.9(2) . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 C11 130.4(2) . . ?
C12 C11 C10 130.0(2) . . ?
C12 C11 C16 120.9(2) . . ?
C16 C11 C10 109.0(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C4 107.8(2) . . ?
C15 C16 C4 132.8(2) . . ?
C15 C16 C11 119.4(2) . . ?
S3 C17 H17A 108.4 . . ?
S3 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 S3 115.59(17) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.2(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.9(2) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.9(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.9(2) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.9(2) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.8(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.4(2) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.7(2) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S4 C27 H27A 109.2 . . ?
S4 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 S4 112.13(17) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.7(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.0(2) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.7(2) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.8(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.5(2) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(2) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113.1(2) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.2(2) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
S1 C2 1.753(2) . ?
S1 C3 1.752(2) . ?
S2 C1 1.743(2) . ?
S2 C3 1.758(3) . ?
S3 C1 1.748(3) . ?
S3 C17 1.824(3) . ?
S4 C2 1.750(2) . ?
S4 C27 1.828(3) . ?
C1 C2 1.351(3) . ?
C3 C4 1.365(3) . ?
C4 C5 1.467(3) . ?
C4 C16 1.476(3) . ?
C5 C6 1.402(4) . ?
C5 C10 1.417(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 C11 1.464(4) . ?
C11 C12 1.397(3) . ?
C11 C16 1.415(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 C3 C4 C5 1.7(4) . . . . ?
S1 C3 C4 C16 -179.95(18) . . . . ?
S2 C1 C2 S1 -0.9(3) . . . . ?
S2 C1 C2 S4 174.93(13) . . . . ?
S2 C3 C4 C5 -179.70(19) . . . . ?
S2 C3 C4 C16 -1.4(4) . . . . ?
S3 C1 C2 S1 -174.67(13) . . . . ?
S3 C1 C2 S4 1.1(3) . . . . ?
S3 C17 C18 C19 170.25(17) . . . . ?
S4 C27 C28 C29 -176.89(17) . . . . ?
C1 S2 C3 S1 -4.23(15) . . . . ?
C1 S2 C3 C4 177.0(2) . . . . ?
C1 S3 C17 C18 65.8(2) . . . . ?
C2 S1 C3 S2 3.86(15) . . . . ?
C2 S1 C3 C4 -177.4(2) . . . . ?
C2 S4 C27 C28 -61.57(19) . . . . ?
C3 S1 C2 S4 -178.03(14) . . . . ?
C3 S1 C2 C1 -1.9(2) . . . . ?
C3 S2 C1 S3 177.38(14) . . . . ?
C3 S2 C1 C2 3.1(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C10 178.4(2) . . . . ?
C3 C4 C16 C11 -178.2(2) . . . . ?
C3 C4 C16 C15 1.5(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C4 C5 C10 C9 -179.6(2) . . . . ?
C4 C5 C10 C11 -0.2(3) . . . . ?
C5 C4 C16 C11 0.4(3) . . . . ?
C5 C4 C16 C15 -179.9(3) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C5 C10 C11 C12 -179.5(2) . . . . ?
C5 C10 C11 C16 0.5(3) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
C6 C5 C10 C11 179.8(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C16 179.8(2) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C10 C11 C12 C13 -179.8(2) . . . . ?
C10 C11 C16 C4 -0.6(3) . . . . ?
C10 C11 C16 C15 179.7(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C11 C16 C4 179.4(2) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C4 -179.7(2) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C16 C4 C5 C6 179.8(3) . . . . ?
C16 C4 C5 C10 -0.1(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 S3 C1 S2 56.13(16) . . . . ?
C17 S3 C1 C2 -130.2(2) . . . . ?
C17 C18 C19 C20 -177.8(2) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
C20 C21 C22 C23 180.0(2) . . . . ?
C21 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C25 179.6(2) . . . . ?
C23 C24 C25 C26 -178.4(2) . . . . ?
C27 S4 C2 S1 -70.37(16) . . . . ?
C27 S4 C2 C1 113.9(2) . . . . ?
C27 C28 C29 C30 -179.2(2) . . . . ?
C28 C29 C30 C31 -174.9(2) . . . . ?
C29 C30 C31 C32 -179.7(2) . . . . ?
C30 C31 C32 C33 -179.8(2) . . . . ?
C31 C32 C33 C34 -177.9(2) . . . . ?
C32 C33 C34 C35 174.9(2) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?
