#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012977.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_7012977
loop_
_publ_author_name
'Cromhout, Natalie L.'
'Manning, Anthony R.'
'McAdam, C. John'
'Palmer, Anthony J.'
'Rieger, Anne L.'
'Rieger, Philip H.'
'Robinson, Brian H.'
'Simpson, Jim'
_publ_section_title
;
 The dimerisation of carbon disulfide on Fe centres. Some new
 tetrathiolene complexes of iron
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2224
_journal_paper_doi               10.1039/b303186a
_journal_year                    2003
_chemical_formula_moiety         'C76 H60 Fe2 O14 P4 S4'
_chemical_formula_sum            'C76 H60 Fe2 O14 P4 S4'
_chemical_formula_weight         1561.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.665(7)
_cell_angle_beta                 92.351(8)
_cell_angle_gamma                113.701(7)
_cell_formula_units_Z            1
_cell_length_a                   10.609(6)
_cell_length_b                   11.223(6)
_cell_length_c                   16.205(9)
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      23.839
_cell_measurement_theta_min      2.386
_cell_volume                     1763.0(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL 1994'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999)
;
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector ω 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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22761
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0496
_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)+(0.0575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3923
_reflns_number_total             7083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303186a.txt
_cod_data_source_block           compound2a
_cod_original_cell_volume        1763.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.17165(6) 0.18242(5) 0.14787(3) 0.02653(17) Uani 1 1 d . . .
S1 S 0.04750(11) 0.19890(9) 0.03859(6) 0.0286(3) Uani 1 1 d . . .
S2 S -0.13087(11) 0.01618(9) -0.10128(6) 0.0291(3) Uani 1 1 d . . .
C1 C -0.0195(4) 0.0481(3) -0.0141(2) 0.0248(9) Uani 1 1 d . . .
C2 C 0.2497(4) 0.3549(4) 0.1560(2) 0.0342(10) Uani 1 1 d . . .
O2 O 0.3045(3) 0.4668(3) 0.15911(18) 0.0461(8) Uani 1 1 d . . .
P1 P 0.04043(11) 0.16075(10) 0.24745(6) 0.0298(3) Uani 1 1 d . . .
O11 O 0.1173(3) 0.2055(3) 0.33807(15) 0.0379(7) Uani 1 1 d . B .
C11 C 0.0564(5) 0.1940(4) 0.4155(2) 0.0327(10) Uani 1 1 d . . .
C14 C -0.0417(6) 0.1759(6) 0.5727(3) 0.0616(15) Uani 1 1 d . . .
H14 H -0.0740 0.1757 0.6265 0.074 Uiso 1 1 calc R A 1
C12 C -0.0529(8) 0.2151(7) 0.4281(4) 0.032(2) Uani 0.524(5) 1 d P B 1
H12 H -0.0989 0.2401 0.3848 0.039 Uiso 0.524(5) 1 calc PR B 1
C13 C -0.1007(9) 0.1995(9) 0.5083(5) 0.036(2) Uani 0.524(5) 1 d P B 1
H13 H -0.1855 0.2074 0.5157 0.043 Uiso 0.524(5) 1 calc PR B 1
C15 C 0.0887(9) 0.1472(8) 0.5552(5) 0.045(2) Uani 0.524(5) 1 d P B 1
H15 H 0.1321 0.1170 0.5972 0.054 Uiso 0.524(5) 1 calc PR B 1
C16 C 0.1384(8) 0.1673(7) 0.4764(4) 0.034(2) Uani 0.524(5) 1 d P B 1
H16 H 0.2235 0.1632 0.4644 0.040 Uiso 0.524(5) 1 calc PR B 1
C12A C 0.1136(10) 0.2876(9) 0.4741(6) 0.043(3) Uani 0.476(5) 1 d P B 2
H12A H 0.1946 0.3596 0.4610 0.051 Uiso 0.476(5) 1 calc PR B 2
C13A C 0.0668(11) 0.2911(9) 0.5532(6) 0.051(3) Uani 0.476(5) 1 d P B 2
H13A H 0.1054 0.3653 0.5904 0.061 Uiso 0.476(5) 1 calc PR B 2
C15A C -0.1201(11) 0.0896(13) 0.5198(6) 0.052(3) Uani 0.476(5) 1 d P B 2
H15A H -0.2074 0.0279 0.5341 0.062 Uiso 0.476(5) 1 calc PR B 2
C16A C -0.0749(10) 0.0872(10) 0.4397(5) 0.045(3) Uani 0.476(5) 1 d P B 2
H16A H -0.1273 0.0182 0.4008 0.054 Uiso 0.476(5) 1 calc PR B 2
O12 O -0.0663(3) 0.2324(3) 0.24254(16) 0.0389(7) Uani 1 1 d . . .
C21 C -0.0210(5) 0.3657(4) 0.2282(3) 0.0379(11) Uani 1 1 d . . .
C22 C -0.0707(5) 0.3997(5) 0.1564(3) 0.0453(12) Uani 1 1 d . . .
H22 H -0.1297 0.3349 0.1171 0.054 Uiso 1 1 calc R . .
C23 C -0.0326(5) 0.5292(5) 0.1437(3) 0.0548(14) Uani 1 1 d . . .
H23 H -0.0655 0.5543 0.0946 0.066 Uiso 1 1 calc R . .
C24 C 0.0532(5) 0.6248(5) 0.2011(3) 0.0560(14) Uani 1 1 d . . .
H24 H 0.0776 0.7143 0.1915 0.067 Uiso 1 1 calc R . .
C25 C 0.1029(6) 0.5892(5) 0.2724(3) 0.0581(14) Uani 1 1 d . . .
H25 H 0.1631 0.6542 0.3112 0.070 Uiso 1 1 calc R . .
C26 C 0.0650(5) 0.4600(4) 0.2868(3) 0.0498(13) Uani 1 1 d . . .
H26 H 0.0970 0.4348 0.3361 0.060 Uiso 1 1 calc R . .
O31 O -0.0687(3) 0.0191(3) 0.26801(15) 0.0343(7) Uani 1 1 d . . .
C31 C -0.1585(4) -0.0792(4) 0.2114(2) 0.0332(10) Uani 1 1 d . . .
C32 C -0.2299(4) -0.0543(5) 0.1467(3) 0.0419(11) Uani 1 1 d . . .
H32 H -0.2176 0.0326 0.1367 0.050 Uiso 1 1 calc R . .
C33 C -0.3205(4) -0.1575(5) 0.0959(3) 0.0477(12) Uani 1 1 d . . .
H33 H -0.3697 -0.1409 0.0505 0.057 Uiso 1 1 calc R . .
C34 C -0.3395(5) -0.2831(5) 0.1107(3) 0.0512(13) Uani 1 1 d . . .
H34 H -0.4022 -0.3537 0.0762 0.061 Uiso 1 1 calc R . .
C35 C -0.2662(6) -0.3052(5) 0.1763(3) 0.0674(17) Uani 1 1 d . . .
H35 H -0.2791 -0.3921 0.1869 0.081 Uiso 1 1 calc R . .
C36 C -0.1740(5) -0.2034(5) 0.2274(3) 0.0523(14) Uani 1 1 d . . .
H36 H -0.1230 -0.2194 0.2721 0.063 Uiso 1 1 calc R . .
P2 P 0.34335(11) 0.17966(10) 0.22427(7) 0.0307(3) Uani 1 1 d . . .
O22 O 0.4696(3) 0.1610(3) 0.18131(17) 0.0405(7) Uani 1 1 d . . .
C51 C 0.5387(4) 0.2168(4) 0.1119(2) 0.0315(10) Uani 1 1 d . . .
C56 C 0.5876(4) 0.1401(4) 0.0658(3) 0.0353(10) Uani 1 1 d . . .
H56 H 0.5687 0.0533 0.0803 0.042 Uiso 1 1 calc R . .
C55 C 0.6649(4) 0.1917(4) -0.0019(3) 0.0403(11) Uani 1 1 d . . .
H55 H 0.6992 0.1396 -0.0333 0.048 Uiso 1 1 calc R . .
C54 C 0.6923(4) 0.3169(4) -0.0240(2) 0.0389(11) Uani 1 1 d . . .
H54 H 0.7445 0.3512 -0.0705 0.047 Uiso 1 1 calc R . .
C53 C 0.6417(4) 0.3924(4) 0.0233(2) 0.0372(10) Uani 1 1 d . . .
H53 H 0.6604 0.4790 0.0088 0.045 Uiso 1 1 calc R . .
C52 C 0.5647(4) 0.3427(4) 0.0912(2) 0.0317(10) Uani 1 1 d . . .
H52 H 0.5304 0.3946 0.1229 0.038 Uiso 1 1 calc R . .
O23 O 0.4193(3) 0.3114(3) 0.28084(17) 0.0454(8) Uani 1 1 d . . .
C61 C 0.5225(5) 0.3393(4) 0.3446(3) 0.0414(11) Uani 1 1 d . . .
C62 C 0.6501(7) 0.3599(13) 0.3279(4) 0.244(7) Uani 1 1 d . . .
H62 H 0.6730 0.3508 0.2727 0.293 Uiso 1 1 calc R . .
C63 C 0.7487(9) 0.3946(18) 0.3914(6) 0.386(13) Uani 1 1 d . . .
H63 H 0.8416 0.4148 0.3790 0.464 Uiso 1 1 calc R . .
C64 C 0.7186(9) 0.4013(11) 0.4718(5) 0.200(6) Uani 1 1 d . . .
H64 H 0.7885 0.4229 0.5151 0.240 Uiso 1 1 calc R . .
C65 C 0.5925(6) 0.3776(5) 0.4880(3) 0.0585(15) Uani 1 1 d . . .
H65 H 0.5682 0.3802 0.5436 0.070 Uiso 1 1 calc R . .
C66 C 0.4931(5) 0.3483(4) 0.4233(3) 0.0493(13) Uani 1 1 d . . .
H66 H 0.4015 0.3343 0.4354 0.059 Uiso 1 1 calc R . .
O21 O 0.3122(3) 0.0666(3) 0.28778(16) 0.0351(7) Uani 1 1 d . . .
C41 C 0.3912(4) -0.0077(4) 0.3038(2) 0.0314(10) Uani 1 1 d . . .
C42 C 0.3813(6) -0.1062(5) 0.2508(3) 0.0583(14) Uani 1 1 d . . .
H42 H 0.3250 -0.1229 0.2011 0.070 Uiso 1 1 calc R . .
C43 C 0.4517(7) -0.1824(5) 0.2679(4) 0.0730(18) Uani 1 1 d . . .
H43 H 0.4402 -0.2545 0.2316 0.088 Uiso 1 1 calc R . .
C44 C 0.5372(6) -0.1549(6) 0.3362(5) 0.079(2) Uani 1 1 d . . .
H44 H 0.5912 -0.2036 0.3461 0.095 Uiso 1 1 calc R . .
C45 C 0.5460(9) -0.0579(7) 0.3909(5) 0.155(4) Uani 1 1 d . . .
H45 H 0.6019 -0.0417 0.4407 0.186 Uiso 1 1 calc R . .
C46 C 0.4721(8) 0.0187(6) 0.3735(4) 0.114(3) Uani 1 1 d . . .
H46 H 0.4793 0.0885 0.4107 0.137 Uiso 1 1 calc R . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 P1 95.86(13) . . ?
C2 Fe1 P2 88.77(13) . . ?
P1 Fe1 P2 95.08(6) . . ?
C2 Fe1 S2 158.26(13) . 2 ?
P1 Fe1 S2 105.86(5) . 2 ?
P2 Fe1 S2 88.43(5) . 2 ?
C2 Fe1 S1 87.60(13) . . ?
P1 Fe1 S1 103.82(6) . . ?
P2 Fe1 S1 161.02(5) . . ?
S2 Fe1 S1 88.07(5) 2 . ?
C1 S1 Fe1 106.80(12) . . ?
C1 S2 Fe1 106.66(12) . 2 ?
C1 C1 S1 118.4(4) 2 . ?
C1 C1 S2 119.8(4) 2 . ?
S1 C1 S2 121.8(2) . . ?
O2 C2 Fe1 177.2(4) . . ?
O31 P1 O11 98.38(15) . . ?
O31 P1 O12 97.54(16) . . ?
O11 P1 O12 103.95(14) . . ?
O31 P1 Fe1 120.03(10) . . ?
O11 P1 Fe1 115.68(12) . . ?
O12 P1 Fe1 117.85(11) . . ?
C11 O11 P1 127.9(3) . . ?
C12 C11 C12A 83.4(6) . . ?
C12 C11 C16 125.8(5) . . ?
C12A C11 C16 65.4(5) . . ?
C12 C11 O11 124.2(5) . . ?
C12A C11 O11 119.5(5) . . ?
C16 C11 O11 109.8(4) . . ?
C12 C11 C16A 58.4(5) . . ?
C12A C11 C16A 113.3(6) . . ?
C16 C11 C16A 93.7(5) . . ?
O11 C11 C16A 127.1(4) . . ?
C15A C14 C13 55.5(6) . . ?
C15A C14 C13A 124.6(7) . . ?
C13 C14 C13A 82.4(6) . . ?
C15A C14 C15 94.1(7) . . ?
C13 C14 C15 114.6(6) . . ?
C13A C14 C15 70.5(6) . . ?
C11 C12 C13 117.4(7) . . ?
C14 C13 C12 126.7(8) . . ?
C16 C15 C14 118.0(7) . . ?
C15 C16 C11 116.6(7) . . ?
C11 C12A C13A 126.5(8) . . ?
C14 C13A C12A 114.2(7) . . ?
C14 C15A C16A 118.6(9) . . ?
C15A C16A C11 119.9(8) . . ?
C21 O12 P1 121.6(3) . . ?
C22 C21 C26 121.4(4) . . ?
C22 C21 O12 117.7(4) . . ?
C26 C21 O12 120.8(4) . . ?
C23 C22 C21 118.2(5) . . ?
C22 C23 C24 121.3(5) . . ?
C25 C24 C23 119.8(5) . . ?
C26 C25 C24 119.9(5) . . ?
C25 C26 C21 119.4(4) . . ?
C31 O31 P1 127.2(2) . . ?
C32 C31 C36 121.8(4) . . ?
C32 C31 O31 122.9(4) . . ?
C36 C31 O31 115.2(4) . . ?
C31 C32 C33 119.2(4) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 118.9(4) . . ?
C34 C35 C36 121.5(5) . . ?
C31 C36 C35 118.0(4) . . ?
O21 P2 O23 104.09(15) . . ?
O21 P2 O22 97.18(14) . . ?
O23 P2 O22 103.12(16) . . ?
O21 P2 Fe1 117.95(11) . . ?
O23 P2 Fe1 112.28(12) . . ?
O22 P2 Fe1 119.80(12) . . ?
C51 O22 P2 130.0(2) . . ?
C52 C51 C56 120.9(4) . . ?
C52 C51 O22 123.3(4) . . ?
C56 C51 O22 115.7(4) . . ?
C51 C56 C55 119.2(4) . . ?
C54 C55 C56 121.1(4) . . ?
C55 C54 C53 118.7(4) . . ?
C52 C53 C54 121.1(4) . . ?
C51 C52 C53 119.0(4) . . ?
C61 O23 P2 128.7(3) . . ?
C62 C61 C66 118.9(5) . . ?
C62 C61 O23 120.9(5) . . ?
C66 C61 O23 120.2(4) . . ?
C61 C62 C63 118.8(6) . . ?
C64 C63 C62 122.4(7) . . ?
C65 C64 C63 118.4(6) . . ?
C64 C65 C66 119.4(5) . . ?
C61 C66 C65 122.0(5) . . ?
C41 O21 P2 127.1(2) . . ?
C46 C41 C42 120.4(4) . . ?
C46 C41 O21 119.2(4) . . ?
C42 C41 O21 120.3(4) . . ?
C41 C42 C43 120.7(5) . . ?
C44 C43 C42 119.8(6) . . ?
C43 C44 C45 120.0(5) . . ?
C44 C45 C46 119.6(6) . . ?
C41 C46 C45 119.2(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
Fe1 C2 1.771(5) . ?
Fe1 P1 2.1298(15) . ?
Fe1 P2 2.1714(15) . ?
Fe1 S2 2.1967(15) 2 ?
Fe1 S1 2.2201(14) . ?
S1 C1 1.732(4) . ?
S2 C1 1.736(4) . ?
S2 Fe1 2.1967(15) 2 ?
C1 C1 1.384(7) 2 ?
C2 O2 1.152(5) . ?
P1 O31 1.601(3) . ?
P1 O11 1.613(3) . ?
P1 O12 1.631(3) . ?
O11 C11 1.421(4) . ?
C11 C12 1.296(8) . ?
C11 C12A 1.324(9) . ?
C11 C16 1.406(8) . ?
C11 C16A 1.504(11) . ?
C14 C15A 1.268(11) . ?
C14 C13 1.283(9) . ?
C14 C13A 1.398(11) . ?
C14 C15 1.575(10) . ?
C12 C13 1.404(10) . ?
C15 C16 1.392(10) . ?
C12A C13A 1.399(12) . ?
C15A C16A 1.406(12) . ?
O12 C21 1.405(5) . ?
C21 C22 1.384(6) . ?
C21 C26 1.395(6) . ?
C22 C23 1.367(6) . ?
C23 C24 1.391(7) . ?
C24 C25 1.385(6) . ?
C25 C26 1.371(6) . ?
O31 C31 1.412(5) . ?
C31 C32 1.369(5) . ?
C31 C36 1.370(6) . ?
C32 C33 1.388(6) . ?
C33 C34 1.371(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.388(6) . ?
P2 O21 1.596(3) . ?
P2 O23 1.606(3) . ?
P2 O22 1.617(3) . ?
O22 C51 1.390(4) . ?
C51 C52 1.381(5) . ?
C51 C56 1.387(5) . ?
C56 C55 1.393(5) . ?
C55 C54 1.377(6) . ?
C54 C53 1.397(5) . ?
C53 C52 1.391(5) . ?
O23 C61 1.406(5) . ?
C61 C62 1.320(7) . ?
C61 C66 1.337(6) . ?
C62 C63 1.366(10) . ?
C63 C64 1.362(11) . ?
C64 C65 1.294(8) . ?
C65 C66 1.389(6) . ?
O21 C41 1.421(4) . ?
C41 C46 1.341(6) . ?
C41 C42 1.347(6) . ?
C42 C43 1.369(6) . ?
C43 C44 1.349(8) . ?
C44 C45 1.354(9) . ?
C45 C46 1.404(8) . ?
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 C1 C1 S2 1.1(6) . . 2 2 ?
S1 C1 C1 S1 180.0 . . 2 2 ?
S2 C1 C1 S2 180.0 2 . 2 . ?
