#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308059.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_4308059
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'James E. Bollinger'
'Mark Fink'
'James P. Donahue'
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
Preparation and Isolation of Dithiolene Thiophosphoryl Molecules as Stable,
Protected Forms of Dithiolene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3283
_journal_page_last               3288
_journal_paper_doi               10.1021/ic0700203
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H18 S2'
_chemical_formula_weight         346.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.079(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5963(17)
_cell_length_b                   5.8631(14)
_cell_length_c                   19.351(5)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.004
_cell_measurement_theta_min      2.726
_cell_volume                     848.6(4)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3103
_reflns_number_total             3891
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0700203si20070105_024028_6.cif
_cod_data_source_block           (C10H7CH2S)2_6
_cod_original_cell_volume        848.5(3)
_cod_database_code               4308059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S -1.28316(13) 0.44277(19) 0.05024(5) 0.0232(2) Uani 0.8459(13) 1 d P A 1
S2A S -1.12909(13) 0.18396(19) 0.02409(5) 0.0232(2) Uani 0.8459(13) 1 d P A 1
C1A C -1.4392(5) 0.3012(8) 0.0994(2) 0.0225(9) Uani 0.8459(13) 1 d P A 1
H1A1 H -1.5565 0.2807 0.0685 0.027 Uiso 0.8459(13) 1 calc PR A 1
H1A2 H -1.3925 0.1484 0.1149 0.027 Uiso 0.8459(13) 1 calc PR A 1
C2A C -0.9321(5) 0.1921(9) 0.09397(18) 0.0220(8) Uani 0.8459(13) 1 d P A 1
H2A1 H -0.8412 0.0861 0.0815 0.026 Uiso 0.8459(13) 1 calc PR A 1
H2A2 H -0.8808 0.3477 0.0960 0.026 Uiso 0.8459(13) 1 calc PR A 1
C3A C -1.4018(5) 0.3609(7) 0.2285(2) 0.0186(8) Uani 0.8459(13) 1 d P A 1
H3A H -1.3423 0.2179 0.2343 0.022 Uiso 0.8459(13) 1 calc PR A 1
C4A C -1.4627(4) 0.4408(8) 0.16248(18) 0.0175(7) Uani 0.8459(13) 1 d P A 1
C5A C -1.5487(5) 0.6567(8) 0.1541(2) 0.0217(9) Uani 0.8459(13) 1 d P A 1
H5A H -1.5909 0.7134 0.1082 0.026 Uiso 0.8459(13) 1 calc PR A 1
C6A C -1.5718(5) 0.7834(7) 0.2106(2) 0.0232(9) Uani 0.8459(13) 1 d P A 1
H6A H -1.6291 0.9276 0.2036 0.028 Uiso 0.8459(13) 1 calc PR A 1
C7A C -1.5119(5) 0.7043(7) 0.2798(2) 0.0181(8) Uani 0.8459(13) 1 d P A 1
C8A C -1.4258(6) 0.4886(6) 0.2891(2) 0.0141(8) Uani 0.8459(13) 1 d P A 1
C9A C -1.3650(7) 0.4046(8) 0.3585(2) 0.0224(9) Uani 0.8459(13) 1 d P A 1
H9A H -1.3075 0.2604 0.3652 0.027 Uiso 0.8459(13) 1 calc PR A 1
C10A C -1.3896(8) 0.5319(10) 0.4152(2) 0.0401(16) Uani 0.8459(13) 1 d P A 1
H10A H -1.3492 0.4761 0.4613 0.048 Uiso 0.8459(13) 1 calc PR A 1
C11A C -1.4759(7) 0.7489(10) 0.4052(3) 0.0403(15) Uani 0.8459(13) 1 d P A 1
H11A H -1.4926 0.8369 0.4448 0.048 Uiso 0.8459(13) 1 calc PR A 1
C12A C -1.5343(6) 0.8302(8) 0.3393(3) 0.0310(11) Uani 0.8459(13) 1 d P A 1
H12A H -1.5913 0.9749 0.3334 0.037 Uiso 0.8459(13) 1 calc PR A 1
C13A C -0.9109(5) 0.2716(7) 0.22136(19) 0.0165(8) Uani 0.8459(13) 1 d P A 1
H13A H -0.8590 0.4148 0.2137 0.020 Uiso 0.8459(13) 1 calc PR A 1
C14A C -0.9676(5) 0.1303(7) 0.16553(19) 0.0170(8) Uani 0.8459(13) 1 d P A 1
C15A C -1.0467(5) -0.0816(7) 0.17730(19) 0.0205(8) Uani 0.8459(13) 1 d P A 1
H15A H -1.0859 -0.1797 0.1386 0.025 Uiso 0.8459(13) 1 calc PR A 1
C16A C -1.0681(5) -0.1485(7) 0.2427(2) 0.0198(8) Uani 0.8459(13) 1 d P A 1
H16A H -1.1235 -0.2904 0.2491 0.024 Uiso 0.8459(13) 1 calc PR A 1
C17A C -1.0074(5) -0.0056(6) 0.3016(2) 0.0169(8) Uani 0.8459(13) 1 d P A 1
C18A C -0.9285(5) 0.2072(7) 0.2906(2) 0.0165(8) Uani 0.8459(13) 1 d P A 1
C19A C -0.8626(7) 0.3470(9) 0.3496(2) 0.0224(8) Uani 0.8459(13) 1 d P A 1
H19A H -0.8107 0.4909 0.3429 0.027 Uiso 0.8459(13) 1 calc PR A 1
C20A C -0.8737(7) 0.2756(9) 0.4156(2) 0.0272(11) Uani 0.8459(13) 1 d P A 1
H20A H -0.8262 0.3683 0.4547 0.033 Uiso 0.8459(13) 1 calc PR A 1
C21A C -0.9539(6) 0.0684(9) 0.4264(2) 0.0305(12) Uani 0.8459(13) 1 d P A 1
H21A H -0.9625 0.0225 0.4728 0.037 Uiso 0.8459(13) 1 calc PR A 1
C22A C -1.0210(5) -0.0709(9) 0.3707(2) 0.0237(9) Uani 0.8459(13) 1 d P A 1
H22A H -1.0765 -0.2113 0.3788 0.028 Uiso 0.8459(13) 1 calc PR A 1
S1B S -1.6287(7) 0.5822(10) 0.0244(3) 0.0232(2) Uani 0.1541(13) 1 d P . 2
S2B S -0.7808(7) 0.3195(11) 0.0515(3) 0.0232(2) Uani 0.1541(13) 1 d P . 2
C1B C -1.431(3) 0.571(4) 0.0927(11) 0.0225(9) Uani 0.1541(13) 1 d P . 2
H1B1 H -1.3776 0.4167 0.0930 0.027 Uiso 0.1541(13) 1 calc PR A 2
H1B2 H -1.3418 0.6812 0.0811 0.027 Uiso 0.1541(13) 1 calc PR A 2
C2B C -0.948(3) 0.444(5) 0.0979(10) 0.0220(8) Uani 0.1541(13) 1 d P . 2
H2B1 H -0.9155 0.6039 0.1106 0.026 Uiso 0.1541(13) 1 calc PR A 2
H2B2 H -1.0662 0.4439 0.0668 0.026 Uiso 0.1541(13) 1 calc PR A 2
C3B C -1.408(2) 0.480(2) 0.2245(7) 0.0186(8) Uani 0.1541(13) 1 d PG . 2
H3B H -1.3543 0.3384 0.2162 0.022 Uiso 0.1541(13) 1 calc PR A 2
C4B C -1.469(2) 0.626(3) 0.1689(6) 0.0175(7) Uani 0.1541(13) 1 d PG . 2
C5B C -1.5478(18) 0.832(2) 0.1811(6) 0.0217(9) Uani 0.1541(13) 1 d PG . 2
H5B H -1.5890 0.9324 0.1431 0.026 Uiso 0.1541(13) 1 calc PR A 2
C6B C -1.5666(18) 0.893(2) 0.2489(7) 0.0232(9) Uani 0.1541(13) 1 d PG . 2
H6B H -1.6206 1.0337 0.2572 0.028 Uiso 0.1541(13) 1 calc PR A 2
C7B C -1.5062(16) 0.746(2) 0.3045(6) 0.0181(8) Uani 0.1541(13) 1 d PG . 2
C8B C -1.427(2) 0.540(2) 0.2923(6) 0.0141(8) Uani 0.1541(13) 1 d PG . 2
C9B C -1.367(3) 0.393(3) 0.3479(8) 0.0224(9) Uani 0.1541(13) 1 d PG . 2
H9B H -1.3127 0.2522 0.3396 0.027 Uiso 0.1541(13) 1 calc PR A 2
C10B C -1.386(3) 0.454(4) 0.4158(7) 0.0401(16) Uani 0.1541(13) 1 d PG . 2
H10B H -1.3444 0.3535 0.4538 0.048 Uiso 0.1541(13) 1 calc PR A 2
C11B C -1.465(3) 0.660(4) 0.4279(6) 0.0403(15) Uani 0.1541(13) 1 d PG . 2
H11B H -1.4775 0.7011 0.4743 0.048 Uiso 0.1541(13) 1 calc PR A 2
C12B C -1.525(2) 0.806(3) 0.3723(6) 0.0310(11) Uani 0.1541(13) 1 d PG . 2
H12B H -1.5791 0.9475 0.3806 0.037 Uiso 0.1541(13) 1 calc PR A 2
C13B C -0.897(2) 0.386(2) 0.2324(7) 0.0165(8) Uani 0.1541(13) 1 d PG . 2
H13B H -0.8371 0.5292 0.2390 0.020 Uiso 0.1541(13) 1 calc PR A 2
C14B C -0.9588(18) 0.306(2) 0.1650(6) 0.0170(8) Uani 0.1541(13) 1 d PG . 2
C15B C -1.0461(19) 0.097(3) 0.1553(6) 0.0205(8) Uani 0.1541(13) 1 d PG . 2
H15B H -1.0885 0.0424 0.1092 0.025 Uiso 0.1541(13) 1 calc PR A 2
C16B C -1.0714(19) -0.031(2) 0.2131(7) 0.0198(8) Uani 0.1541(13) 1 d PG . 2
H16B H -1.1311 -0.1743 0.2065 0.024 Uiso 0.1541(13) 1 calc PR A 2
C17B C -1.0094(15) 0.049(2) 0.2806(6) 0.0169(8) Uani 0.1541(13) 1 d PG . 2
C18B C -0.9221(19) 0.258(2) 0.2902(6) 0.0165(8) Uani 0.1541(13) 1 d PG . 2
C19B C -0.860(3) 0.338(3) 0.3577(7) 0.0224(8) Uani 0.1541(13) 1 d PG . 2
H19B H -0.8004 0.4808 0.3643 0.027 Uiso 0.1541(13) 1 calc PR A 2
C20B C -0.885(3) 0.209(4) 0.4155(6) 0.0272(11) Uani 0.1541(13) 1 d PG . 2
H20B H -0.8429 0.2642 0.4616 0.033 Uiso 0.1541(13) 1 calc PR A 2
C21B C -0.973(3) 0.000(4) 0.4058(7) 0.0305(12) Uani 0.1541(13) 1 d PG . 2
H21B H -0.9898 -0.0876 0.4453 0.037 Uiso 0.1541(13) 1 calc PR A 2
C22B C -1.035(2) -0.080(3) 0.3384(8) 0.0237(9) Uani 0.1541(13) 1 d PG . 2
H22B H -1.0943 -0.2227 0.3318 0.028 Uiso 0.1541(13) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A S1A S2A 104.04(16) . . ?
C2A S2A S1A 103.17(15) . . ?
C4A C1A S1A 110.6(3) . . ?
C4A C1A H1A1 109.5 . . ?
S1A C1A H1A1 109.5 . . ?
C4A C1A H1A2 109.5 . . ?
S1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
C14A C2A S2A 114.8(3) . . ?
C14A C2A H2A1 108.6 . . ?
S2A C2A H2A1 108.6 . . ?
C14A C2A H2A2 108.6 . . ?
S2A C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.5 . . ?
C4A C3A C8A 121.2(4) . . ?
C4A C3A H3A 119.4 . . ?
C8A C3A H3A 119.4 . . ?
C3A C4A C5A 119.1(3) . . ?
C3A C4A C1A 120.2(4) . . ?
C5A C4A C1A 120.7(3) . . ?
C6A C5A C4A 121.2(4) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C5A C6A C7A 121.1(4) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
C12A C7A C6A 122.6(4) . . ?
C12A C7A C8A 118.9(4) . . ?
C6A C7A C8A 118.4(4) . . ?
C7A C8A C9A 119.4(3) . . ?
C7A C8A C3A 119.0(3) . . ?
C9A C8A C3A 121.6(3) . . ?
C10A C9A C8A 119.9(4) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.1(4) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C12A C11A C10A 120.3(4) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C7A 121.2(5) . . ?
C11A C12A H12A 119.4 . . ?
C7A C12A H12A 119.4 . . ?
C14A C13A C18A 121.0(4) . . ?
C14A C13A H13A 119.5 . . ?
C18A C13A H13A 119.5 . . ?
C13A C14A C15A 119.2(3) . . ?
C13A C14A C2A 120.0(4) . . ?
C15A C14A C2A 120.7(4) . . ?
C16A C15A C14A 121.7(4) . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C15A C16A C17A 120.0(4) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C22A C17A C18A 119.0(4) . . ?
C22A C17A C16A 122.1(4) . . ?
C18A C17A C16A 119.0(3) . . ?
C17A C18A C13A 119.2(4) . . ?
C17A C18A C19A 119.1(3) . . ?
C13A C18A C19A 121.7(4) . . ?
C20A C19A C18A 120.3(4) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 120.7(4) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C22A C21A C20A 120.7(4) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C17A 120.2(4) . . ?
C21A C22A H22A 119.9 . . ?
C17A C22A H22A 119.9 . . ?
C1B S1B S2B 102.6(8) . 1_455 ?
C2B S2B S1B 107.3(9) . 1_655 ?
C4B C1B S1B 114.0(13) . . ?
C4B C1B H1B1 108.7 . . ?
S1B C1B H1B1 108.7 . . ?
C4B C1B H1B2 108.7 . . ?
S1B C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
C14B C2B S2B 110.4(15) . . ?
C14B C2B H2B1 109.6 . . ?
S2B C2B H2B1 109.6 . . ?
C14B C2B H2B2 109.6 . . ?
S2B C2B H2B2 109.6 . . ?
H2B1 C2B H2B2 108.1 . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C8B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C1B 120.4(13) . . ?
C5B C4B C1B 119.3(13) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C6B C7B C12B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B C3B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C18B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C2B 123.6(12) . . ?
C15B C14B C2B 116.3(12) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B C22B 120.0 . . ?
C16B C17B C22B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C19B C18B C13B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
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
S1A C1A 1.843(4) . ?
S1A S2A 2.0337(15) . ?
S2A C2A 1.833(4) . ?
C1A C4A 1.505(5) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C14A 1.501(5) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.363(5) . ?
C3A C8A 1.429(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.421(6) . ?
C5A C6A 1.358(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.414(5) . ?
C6A H6A 0.9500 . ?
C7A C12A 1.402(5) . ?
C7A C8A 1.421(5) . ?
C8A C9A 1.429(5) . ?
C9A C10A 1.366(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.429(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.361(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.370(5) . ?
C13A C18A 1.421(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.416(5) . ?
C15A C16A 1.361(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.425(5) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.412(5) . ?
C17A C18A 1.416(5) . ?
C18A C19A 1.424(5) . ?
C19A C20A 1.360(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.391(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.377(6) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
S1B C1B 1.82(2) . ?
S1B S2B 2.048(8) 1_455 ?
S2B C2B 1.83(2) . ?
S2B S1B 2.048(8) 1_655 ?
C1B C4B 1.58(2) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C14B 1.54(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
