#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/19/2201969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201969
loop_
_publ_author_name
'Laifa, El Adoui'
'Benali-Cherif, Nourredine'
_publ_section_title
;
 Decacarbonyl(μ₄-2-thiodithiobenzoato-
 κ⁴C,S,S',S'')bis(trimethyl phosphite)tetrafer
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S1600536803008638
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe4 (C3 H9 O3 P)2 (C7 H4 S3) (CO )10]'
_chemical_formula_moiety         'C23 H22 Fe4 O16 P2 S3'
_chemical_formula_structural     'FE4 S3 P2 C23 O16 H22'
_chemical_formula_sum            'C23 H22 Fe4 O16 P2 S3'
_chemical_formula_weight         935.96
_chemical_melting_point          172
_chemical_name_common
;
Decacarbonyl(μ₄-2-thiodithiobenzoato-
κ⁴C,S,S',S'')bis(trimethyl phosphite)tetrafer
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 96.529(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.4390(2)
_cell_length_b                   8.9990(3)
_cell_length_c                   23.9750(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3523.73(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω'
_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  0.0057
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7804
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0302P)²+2.4041P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5439
_reflns_number_total             6840
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn6067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201969
_cod_database_fobs_code          2201969
loop_
_symmetry_equiv_pos_as_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe4 0.76290(2) -0.00444(5) 0.444371(15) 0.03405(10) Uani d . 1 . . Fe
Fe2 0.80230(2) 0.07918(4) 0.283024(15) 0.03270(10) Uani d . 1 . . Fe
Fe1 0.79409(2) 0.33984(4) 0.325608(16) 0.03439(10) Uani d . 1 . . Fe
Fe3 0.63667(3) 0.18250(5) 0.447769(17) 0.04380(12) Uani d . 1 . . Fe
S2 0.75392(4) 0.12990(7) 0.36268(3) 0.03065(14) Uani d . 1 . . S
S1 0.71198(4) 0.25515(8) 0.25075(3) 0.03809(16) Uani d . 1 . . S
P2 0.74270(5) -0.11885(10) 0.52125(3) 0.04369(19) Uani d . 1 . . P
P1 0.85180(5) 0.07617(9) 0.20256(3) 0.04316(19) Uani d . 1 . . P
O21 0.79639(15) -0.2602(3) 0.53904(10) 0.0645(7) Uani d . 1 . . O
O22 0.65508(14) -0.1905(3) 0.52530(9) 0.0529(6) Uani d . 1 . . O
O19 0.80124(17) -0.0090(3) 0.15257(10) 0.0695(7) Uani d . 1 . . O
O23 0.75084(16) -0.0126(3) 0.57373(9) 0.0630(7) Uani d . 1 . . O
O18 0.87479(16) 0.2303(3) 0.17949(9) 0.0619(7) Uani d . 1 . . O
O17 0.91101(16) 0.1346(3) 0.49995(11) 0.0725(8) Uani d . 1 . . O
O14 0.76774(17) 0.3887(3) 0.48772(12) 0.0757(8) Uani d . 1 . . O
O10 0.68105(16) 0.5599(3) 0.36427(11) 0.0652(7) Uani d . 1 . . O
C3 0.61045(17) 0.2184(3) 0.26613(12) 0.0404(7) Uani d . 1 . . C
O20 0.93739(15) -0.0088(3) 0.20017(11) 0.0637(7) Uani d . 1 . . O
O11 0.73815(16) -0.2213(3) 0.26874(11) 0.0686(7) Uani d . 1 . . O
O8 0.87576(16) 0.5267(3) 0.24892(11) 0.0691(7) Uani d . 1 . . O
O16 0.84553(16) -0.2562(3) 0.39805(11) 0.0678(7) Uani d . 1 . . O
C17 0.8521(2) 0.0827(4) 0.47903(12) 0.0457(7) Uani d . 1 . . C
O9 0.93293(16) 0.3850(3) 0.41159(11) 0.0783(8) Uani d . 1 . . O
C13 0.6018(2) 0.1498(5) 0.51519(15) 0.0632(10) Uani d . 1 . . C
O12 0.96298(15) 0.0281(3) 0.34428(11) 0.0687(7) Uani d . 1 . . O
O15 0.51202(19) 0.4075(4) 0.41617(13) 0.0924(10) Uani d . 1 . . O
C2 0.58772(17) 0.1604(3) 0.31622(12) 0.0397(6) Uani d . 1 . . C
C22 0.6274(2) -0.3194(4) 0.49328(15) 0.0605(9) Uani d . 1 . . C
H22A 0.6616 -0.3349 0.4639 0.091 Uiso calc R 1 . . H
H22B 0.5718 -0.3048 0.4771 0.091 Uiso calc R 1 . . H
H22C 0.6303 -0.4048 0.5174 0.091 Uiso calc R 1 . . H
C4 0.5510(2) 0.2482(4) 0.22167(14) 0.0562(9) Uani d . 1 . . C
H4 0.5664 0.2880 0.1886 0.067 Uiso calc R 1 . . H
O13 0.5763(2) 0.1359(4) 0.55720(11) 0.0968(11) Uani d . 1 . . O
C19 0.7157(3) 0.0236(6) 0.13496(17) 0.0932(16) Uani d . 1 . . C
H19A 0.6838 0.0016 0.1651 0.140 Uiso calc R 1 . . H
H19B 0.6969 -0.0360 0.1029 0.140 Uiso calc R 1 . . H
H19C 0.7099 0.1269 0.1253 0.140 Uiso calc R 1 . . H
C5 0.4698(2) 0.2197(5) 0.22574(16) 0.0707(11) Uani d . 1 . . C
H5 0.4305 0.2408 0.1957 0.085 Uiso calc R 1 . . H
C14 0.7192(2) 0.3053(4) 0.47116(14) 0.0550(8) Uani d . 1 . . C
C15 0.5590(2) 0.3164(4) 0.42831(15) 0.0610(9) Uani d . 1 . . C
C16 0.81208(19) -0.1596(4) 0.41623(12) 0.0430(7) Uani d . 1 . . C
C6 0.4468(2) 0.1601(5) 0.27430(17) 0.0713(11) Uani d . 1 . . C
H6 0.3920 0.1391 0.2770 0.086 Uiso calc R 1 . . H
C7 0.50442(19) 0.1314(4) 0.31873(15) 0.0564(9) Uani d . 1 . . C
H7 0.4879 0.0917 0.3515 0.068 Uiso calc R 1 . . H
C11 0.76216(18) -0.1024(4) 0.27324(12) 0.0410(7) Uani d . 1 . . C
C9 0.8786(2) 0.3647(4) 0.37881(13) 0.0470(7) Uani d . 1 . . C
C1 0.64672(16) 0.1255(3) 0.36597(11) 0.0348(6) Uani d . 1 . . C
C8 0.8441(2) 0.4542(3) 0.27815(13) 0.0460(7) Uani d . 1 . . C
C23 0.7347(3) -0.0624(6) 0.62907(14) 0.0963(16) Uani d . 1 . . C
H23A 0.6780 -0.0889 0.6282 0.144 Uiso calc R 1 . . H
H23B 0.7473 0.0162 0.6557 0.144 Uiso calc R 1 . . H
H23C 0.7682 -0.1473 0.6399 0.144 Uiso calc R 1 . . H
C12 0.9002(2) 0.0462(3) 0.31970(12) 0.0440(7) Uani d . 1 . . C
C10 0.72527(19) 0.4757(3) 0.34981(13) 0.0439(7) Uani d . 1 . . C
C18 0.9063(3) 0.2465(5) 0.12553(15) 0.0925(15) Uani d . 1 . . C
H18A 0.9614 0.2100 0.1283 0.139 Uiso calc R 1 . . H
H18B 0.9055 0.3496 0.1151 0.139 Uiso calc R 1 . . H
H18C 0.8727 0.1908 0.0976 0.139 Uiso calc R 1 . . H
C20 0.9440(3) -0.1629(4) 0.21242(17) 0.0690(11) Uani d . 1 . . C
H20A 0.9350 -0.1795 0.2508 0.103 Uiso calc R 1 . . H
H20B 0.9978 -0.1971 0.2067 0.103 Uiso calc R 1 . . H
H20C 0.9039 -0.2165 0.1881 0.103 Uiso calc R 1 . . H
C21 0.8839(2) -0.2621(6) 0.54557(19) 0.0947(16) Uani d . 1 . . C
H21A 0.9034 -0.2418 0.5101 0.142 Uiso calc R 1 . . H
H21B 0.9030 -0.3581 0.5587 0.142 Uiso calc R 1 . . H
H21C 0.9042 -0.1877 0.5723 0.142 Uiso calc R 1 . . H
S3 0.63088(4) -0.03414(9) 0.40670(3) 0.04137(17) Uani d . 1 . . S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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_publ_flag
C17 Fe4 C16 97.86(14) ?
C17 Fe4 P2 90.57(10) ?
C16 Fe4 P2 93.99(10) ?
C17 Fe4 S3 159.35(11) ?
C16 Fe4 S3 102.19(10) ?
P2 Fe4 S3 92.89(3) y
C17 Fe4 S2 97.81(10) ?
C16 Fe4 S2 94.45(9) ?
P2 Fe4 S2 167.17(3) y
S3 Fe4 S2 75.89(3) y
C17 Fe4 Fe3 107.95(11) ?
C16 Fe4 Fe3 152.70(10) ?
P2 Fe4 Fe3 94.49(3) y
S3 Fe4 Fe3 51.49(2) y
S2 Fe4 Fe3 73.74(2) y
C11 Fe2 C12 102.46(14) ?
C11 Fe2 P1 92.43(10) ?
C12 Fe2 P1 91.58(10) ?
C11 Fe2 S2 98.09(10) ?
C12 Fe2 S2 90.10(10) ?
P1 Fe2 S2 168.73(3) y
C11 Fe2 S1 112.56(10) ?
C12 Fe2 S1 144.83(11) ?
P1 Fe2 S1 90.15(3) y
S2 Fe2 S1 82.10(3) y
C11 Fe2 Fe1 149.47(10) ?
C12 Fe2 Fe1 92.38(10) ?
P1 Fe2 Fe1 113.92(3) y
S2 Fe2 Fe1 54.86(2) y
S1 Fe2 Fe1 55.29(2) y
C9 Fe1 C8 90.32(14) ?
C9 Fe1 C10 98.63(14) ?
C8 Fe1 C10 99.41(14) ?
C9 Fe1 S2 93.64(10) ?
C8 Fe1 S2 156.54(10) ?
C10 Fe1 S2 102.82(10) ?
C9 Fe1 S1 163.02(11) ?
C8 Fe1 S1 88.00(10) ?
C10 Fe1 S1 98.31(10) ?
S2 Fe1 S1 81.52(3) y
C9 Fe1 Fe2 109.03(11) ?
C8 Fe1 Fe2 102.86(10) ?
C10 Fe1 Fe2 144.05(10) ?
S2 Fe1 Fe2 54.08(2) y
S1 Fe1 Fe2 55.11(2) y
C15 Fe3 C14 99.20(17) ?
C15 Fe3 C13 93.09(16) ?
C14 Fe3 C13 97.29(17) ?
C15 Fe3 C1 92.99(14) ?
C14 Fe3 C1 108.25(13) ?
C13 Fe3 C1 152.39(16) ?
C15 Fe3 S3 119.60(13) ?
C14 Fe3 S3 133.30(11) ?
C13 Fe3 S3 104.92(14) ?
C1 Fe3 S3 49.40(8) ?
C15 Fe3 Fe4 162.26(11) ?
C14 Fe3 Fe4 80.50(11) ?
C13 Fe3 Fe4 104.56(12) ?
C1 Fe3 Fe4 70.56(8) y
S3 Fe3 Fe4 54.51(2) y
C1 S2 Fe2 119.56(9) y
C1 S2 Fe1 112.28(10) y
Fe2 S2 Fe1 71.06(2) y
C1 S2 Fe4 85.30(9) y
Fe2 S2 Fe4 129.66(3) y
Fe1 S2 Fe4 142.92(3) y
C3 S1 Fe2 113.33(10) y
C3 S1 Fe1 112.88(10) y
Fe2 S1 Fe1 69.60(2) y
O23 P2 O21 106.22(14) ?
O23 P2 O22 101.11(13) ?
O21 P2 O22 98.00(13) ?
O23 P2 Fe4 112.55(10) ?
O21 P2 Fe4 118.48(9) ?
O22 P2 Fe4 118.12(9) ?
O18 P1 O19 106.94(14) ?
O18 P1 O20 99.33(14) ?
O19 P1 O20 97.45(15) ?
O18 P1 Fe2 115.74(9) ?
O19 P1 Fe2 117.48(10) ?
O20 P1 Fe2 117.01(10) ?
C21 O21 P2 124.3(3) ?
C22 O22 P2 121.9(2) ?
C19 O19 P1 122.1(3) ?
C23 O23 P2 122.3(3) ?
C18 O18 P1 122.1(2) ?
C4 C3 C2 119.9(3) y
C4 C3 S1 113.6(2) y
C2 C3 S1 126.5(2) y
C20 O20 P1 120.3(2) ?
O17 C17 Fe4 177.1(3) ?
O13 C13 Fe3 175.8(3) ?
C3 C2 C7 117.6(3) y
C3 C2 C1 123.7(3) y
C7 C2 C1 118.6(3) y
O22 C22 H22A 109.5 ?
O22 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
O22 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C5 C4 C3 121.0(3) y
C5 C4 H4 119.5 ?
C3 C4 H4 119.5 ?
O19 C19 H19A 109.5 ?
O19 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
O19 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C6 C5 C4 119.8(3) y
C6 C5 H5 120.1 ?
C4 C5 H5 120.1 ?
O14 C14 Fe3 175.3(3) ?
O15 C15 Fe3 176.7(4) ?
O16 C16 Fe4 177.9(3) ?
C7 C6 C5 120.1(3) y
C7 C6 H6 120.0 ?
C5 C6 H6 120.0 ?
C6 C7 C2 121.7(3) ?
C6 C7 H7 119.2 ?
C2 C7 H7 119.2 ?
O11 C11 Fe2 177.4(3) ?
O9 C9 Fe1 177.6(3) ?
C2 C1 S3 119.4(2) y
C2 C1 S2 121.5(2) y
S3 C1 S2 104.57(14) y
C2 C1 Fe3 126.8(2) y
S3 C1 Fe3 69.10(9) y
S2 C1 Fe3 103.02(13) y
O8 C8 Fe1 179.2(3) ?
O23 C23 H23A 109.5 ?
O23 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
O23 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
O12 C12 Fe2 178.1(3) ?
O10 C10 Fe1 178.7(3) ?
O18 C18 H18A 109.5 ?
O18 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
O18 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
O20 C20 H20A 109.5 ?
O20 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
O20 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
O21 C21 H21A 109.5 ?
O21 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
O21 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C1 S3 Fe3 61.50(9) y
C1 S3 Fe4 85.99(9) y
Fe3 S3 Fe4 74.01(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe4 C17 . 1.782(3) ?
Fe4 C16 . 1.784(3) ?
Fe4 P2 . 2.1695(8) y
Fe4 S3 . 2.2697(8) y
Fe4 S2 . 2.2920(7) y
Fe4 Fe3 . 2.6798(6) y
Fe2 C11 . 1.768(3) ?
Fe2 C12 . 1.770(3) ?
Fe2 P1 . 2.1776(8) y
Fe2 S2 . 2.1986(7) y
Fe2 S1 . 2.2472(8) ?
Fe2 Fe1 . 2.5679(5) y
Fe1 C9 . 1.790(3) ?
Fe1 C8 . 1.800(3) ?
Fe1 C10 . 1.806(3) ?
Fe1 S2 . 2.2201(8) y
Fe1 S1 . 2.2522(8) y
Fe3 C15 . 1.779(4) ?
Fe3 C14 . 1.790(4) ?
Fe3 C13 . 1.800(4) ?
Fe3 C1 . 2.052(3) y
Fe3 S3 . 2.1813(9) y
S2 C1 . 1.773(3) y
S1 C3 . 1.781(3) y
P2 O23 . 1.574(2) ?
P2 O21 . 1.579(2) ?
P2 O22 . 1.591(2) ?
P1 O18 . 1.556(2) ?
P1 O19 . 1.577(2) ?
P1 O20 . 1.608(3) ?
O21 C21 . 1.430(4) ?
O22 C22 . 1.437(4) ?
O19 C19 . 1.451(5) ?
O23 C23 . 1.453(4) ?
O18 C18 . 1.454(4) ?
O17 C17 . 1.140(4) ?
O14 C14 . 1.134(4) ?
O10 C10 . 1.131(4) ?
C3 C4 . 1.388(4) y
C3 C2 . 1.399(4) y
O20 C20 . 1.420(4) ?
O11 C11 . 1.141(4) ?
O8 C8 . 1.128(4) ?
O16 C16 . 1.141(4) ?
O9 C9 . 1.135(4) ?
C13 O13 . 1.141(4) ?
O12 C12 . 1.140(4) ?
O15 C15 . 1.141(4) ?
C2 C7 . 1.402(4) y
C2 C1 . 1.483(4) y
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C4 C5 . 1.374(5) ?
C4 H4 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C5 C6 . 1.373(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.367(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C1 S3 . 1.773(3) y
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
