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#$Date: 2025-07-07 17:13:00 +0300 (Mon, 07 Jul 2025) $
#$Revision: 301198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575064.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_1575064
loop_
_publ_author_name
'Iijima, Keisuke'
'Sugamata, Koh'
'Sasamori, Takahiro'
_publ_section_title
;
 Ferrocenyl Substituted Stannanethione and Stannaneselone
;
_journal_issue                   13
_journal_name_full               Molecules
_journal_page_first              2826
_journal_paper_doi               10.3390/molecules30132826
_journal_volume                  30
_journal_year                    2025
_chemical_formula_moiety         'C76 H100 Fe2 O S Sn, C6 H14'
_chemical_formula_sum            'C82 H114 Fe2 O S Sn'
_chemical_formula_weight         1378.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 104.6650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.50710(10)
_cell_length_b                   16.2370(2)
_cell_length_c                   20.2036(2)
_cell_measurement_reflns_used    94564
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.6220
_cell_measurement_theta_min      1.8590
_cell_volume                     3651.88(7)
_computing_cell_refinement
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.084
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.594
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²+3.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7387
_reflns_number_total             7974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifsrev.cif
_cod_data_source_block           compound8
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1575064
_shelx_shelxl_version_number     2018/1
_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_min   0.889
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Sn1 Sn 0.500000 0.29959(2) 0.250000 0.02658(6) Uani 1 2 d S T P . .
S1 S 0.30747(11) 0.21869(6) 0.24228(5) 0.02202(18) Uani 0.5 1 d . . P A -1
H1 H 0.265911 0.189163 0.178174 0.033 Uiso 0.5 1 calc R U P A -1
O1 O 0.6210(3) 0.22545(18) 0.24925(14) 0.0252(6) Uani 0.5 1 d . . P A -1
H2 H 0.647677 0.205950 0.288690 0.038 Uiso 0.5 1 calc R U P A -1
C1 C 0.51858(16) 0.36264(11) 0.34427(9) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.47264(16) 0.44318(11) 0.35527(9) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.52290(15) 0.46518(11) 0.42506(8) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.508207 0.515123 0.446059 0.023 Uiso 1 1 calc R U . . .
C4 C 0.59811(15) 0.40054(11) 0.45784(9) 0.0192(3) Uani 1 1 d . . . . .
H4 H 0.642629 0.399925 0.504372 0.023 Uiso 1 1 calc R U . . .
C5 C 0.59590(15) 0.33659(11) 0.40941(9) 0.0186(3) Uani 1 1 d . . . . .
Fe1 Fe 0.42678(2) 0.35795(2) 0.41961(2) 0.01767(7) Uani 1 1 d . . . . .
C6 C 0.3055(2) 0.26333(16) 0.40015(13) 0.0409(6) Uani 1 1 d . . . . .
H5 H 0.300699 0.221613 0.366598 0.049 Uiso 1 1 calc R U . . .
C7 C 0.24514(18) 0.34022(17) 0.39000(11) 0.0370(5) Uani 1 1 d . . . . .
H6 H 0.193028 0.359110 0.348485 0.044 Uiso 1 1 calc R U . . .
C8 C 0.27622(17) 0.38374(14) 0.45255(10) 0.0283(4) Uani 1 1 d . . . . .
H7 H 0.248768 0.437094 0.460561 0.034 Uiso 1 1 calc R U . . .
C9 C 0.35549(17) 0.33375(14) 0.50114(10) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.390363 0.347704 0.547593 0.033 Uiso 1 1 calc R U . . .
C10 C 0.37391(19) 0.25955(13) 0.46875(12) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.423520 0.215022 0.489446 0.041 Uiso 1 1 calc R U . . .
C11 C 0.38462(16) 0.49625(11) 0.30773(9) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.29487(17) 0.46407(11) 0.25409(9) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.293093 0.406542 0.245320 0.025 Uiso 1 1 calc R U . . .
C13 C 0.20767(16) 0.51466(11) 0.21306(9) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.21232(16) 0.59894(11) 0.22786(9) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.153813 0.634166 0.200185 0.027 Uiso 1 1 calc R U . . .
C15 C 0.29909(17) 0.63316(11) 0.28139(10) 0.0227(4) Uani 1 1 d . . . . .
C16 C 0.38607(16) 0.58099(11) 0.32017(9) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.447929 0.603497 0.355961 0.026 Uiso 1 1 calc R U . . .
C17 C 0.11062(16) 0.48082(12) 0.15268(9) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.0938(2) 0.38772(13) 0.15904(11) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.031244 0.368198 0.119696 0.050 Uiso 1 1 calc R U . . .
H14 H 0.169489 0.359443 0.160182 0.050 Uiso 1 1 calc R U . . .
H15 H 0.069808 0.376035 0.201303 0.050 Uiso 1 1 calc R U . . .
C19 C -0.01151(17) 0.52223(14) 0.14714(10) 0.0297(4) Uani 1 1 d . . . . .
H16 H -0.071223 0.499151 0.108094 0.045 Uiso 1 1 calc R U . . .
H17 H -0.036915 0.512322 0.189231 0.045 Uiso 1 1 calc R U . . .
H18 H -0.004295 0.581630 0.140562 0.045 Uiso 1 1 calc R U . . .
C20 C 0.15022(18) 0.49835(15) 0.08682(10) 0.0309(4) Uani 1 1 d . . . . .
H19 H 0.089490 0.477241 0.047314 0.046 Uiso 1 1 calc R U . . .
H20 H 0.159204 0.557880 0.081837 0.046 Uiso 1 1 calc R U . . .
H21 H 0.227211 0.471093 0.089339 0.046 Uiso 1 1 calc R U . . .
C21 C 0.29408(19) 0.72474(12) 0.29906(11) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.1775(3) 0.7365(2) 0.3260(2) 0.0561(11) Uani 0.756(5) 1 d . . P B 1
H22 H 0.183455 0.702120 0.366595 0.084 Uiso 0.756(5) 1 calc R U P B 1
H23 H 0.170117 0.794421 0.337883 0.084 Uiso 0.756(5) 1 calc R U P B 1
H24 H 0.106583 0.720158 0.290165 0.084 Uiso 0.756(5) 1 calc R U P B 1
C23 C 0.2837(6) 0.7777(2) 0.2369(2) 0.0659(15) Uani 0.756(5) 1 d . . P B 1
H25 H 0.217004 0.758062 0.199832 0.099 Uiso 0.756(5) 1 calc R U P B 1
H26 H 0.268852 0.834870 0.247902 0.099 Uiso 0.756(5) 1 calc R U P B 1
H27 H 0.358654 0.774681 0.222301 0.099 Uiso 0.756(5) 1 calc R U P B 1
C24 C 0.3962(3) 0.75300(18) 0.35753(17) 0.0400(9) Uani 0.756(5) 1 d . . P B 1
H28 H 0.400925 0.717487 0.397347 0.060 Uiso 0.756(5) 1 calc R U P B 1
H29 H 0.471889 0.749821 0.343782 0.060 Uiso 0.756(5) 1 calc R U P B 1
H30 H 0.382087 0.810010 0.369383 0.060 Uiso 0.756(5) 1 calc R U P B 1
C25 C 0.66413(16) 0.25839(11) 0.42485(9) 0.0206(4) Uani 1 1 d . . . . .
C26 C 0.61002(17) 0.18260(12) 0.40438(10) 0.0253(4) Uani 1 1 d . . . . .
H31 H 0.527066 0.180732 0.381484 0.030 Uiso 1 1 calc R U . . .
C27 C 0.67537(18) 0.10959(12) 0.41689(11) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.79696(18) 0.11476(12) 0.45103(11) 0.0289(4) Uani 1 1 d . . . . .
H32 H 0.842925 0.065509 0.459329 0.035 Uiso 1 1 calc R U . . .
C29 C 0.85360(17) 0.18935(12) 0.47344(10) 0.0244(4) Uani 1 1 d . . . . .
C30 C 0.78480(16) 0.26112(11) 0.46008(9) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.820947 0.312645 0.475282 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6182(2) 0.02575(13) 0.39355(14) 0.0405(6) Uani 1 1 d . . . . .
C32 C 0.4829(2) 0.03290(16) 0.36317(19) 0.0520(9) Uani 0.924(4) 1 d . . P C 1
H34 H 0.467104 0.070662 0.324060 0.078 Uiso 0.924(4) 1 calc R U P C 1
H35 H 0.449751 -0.021496 0.347966 0.078 Uiso 0.924(4) 1 calc R U P C 1
H36 H 0.444852 0.054143 0.397973 0.078 Uiso 0.924(4) 1 calc R U P C 1
C33 C 0.6775(3) -0.00826(17) 0.33914(19) 0.0595(10) Uani 0.924(4) 1 d . . P C 1
H37 H 0.764335 -0.012877 0.358586 0.089 Uiso 0.924(4) 1 calc R U P C 1
H38 H 0.644195 -0.062728 0.324318 0.089 Uiso 0.924(4) 1 calc R U P C 1
H39 H 0.661683 0.029129 0.299791 0.089 Uiso 0.924(4) 1 calc R U P C 1
C34 C 0.6406(3) -0.03350(18) 0.4545(2) 0.0626(11) Uani 0.924(4) 1 d . . P C 1
H40 H 0.727210 -0.038732 0.474578 0.094 Uiso 0.924(4) 1 calc R U P C 1
H41 H 0.601994 -0.012016 0.488974 0.094 Uiso 0.924(4) 1 calc R U P C 1
H42 H 0.606894 -0.087655 0.438968 0.094 Uiso 0.924(4) 1 calc R U P C 1
C35 C 0.98857(18) 0.19051(13) 0.50845(12) 0.0313(5) Uani 1 1 d . . . . .
C36 C 1.03261(19) 0.27587(14) 0.53544(13) 0.0389(5) Uani 1 1 d . . . . .
H43 H 1.015658 0.315431 0.497573 0.058 Uiso 1 1 calc R U . . .
H44 H 0.991081 0.292968 0.569956 0.058 Uiso 1 1 calc R U . . .
H45 H 1.119348 0.273966 0.556108 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0571(2) 0.16488(17) 0.45551(15) 0.0457(6) Uani 1 1 d . . . . .
H46 H 1.039036 0.203703 0.417122 0.069 Uiso 1 1 calc R U . . .
H47 H 1.143579 0.165256 0.476933 0.069 Uiso 1 1 calc R U . . .
H48 H 1.032206 0.109355 0.438735 0.069 Uiso 1 1 calc R U . . .
C38 C 1.0162(2) 0.13030(16) 0.56848(14) 0.0485(6) Uani 1 1 d . . . . .
H49 H 0.988493 0.075103 0.552141 0.073 Uiso 1 1 calc R U . . .
H50 H 1.102962 0.129086 0.588992 0.073 Uiso 1 1 calc R U . . .
H51 H 0.974696 0.148087 0.602840 0.073 Uiso 1 1 calc R U . . .
C39 C 0.703(3) -0.0471(16) 0.4033(18) 0.040(9) Uani 0.076(4) 1 d . . P C 2
H52 H 0.657304 -0.097231 0.386756 0.061 Uiso 0.076(4) 1 calc R U P C 2
H53 H 0.763197 -0.038050 0.377373 0.061 Uiso 0.076(4) 1 calc R U P C 2
H54 H 0.743027 -0.053189 0.451942 0.061 Uiso 0.076(4) 1 calc R U P C 2
C40 C 0.527(2) 0.0121(16) 0.4390(14) 0.030(6) Uani 0.076(4) 1 d . . P C 2
H55 H 0.471549 0.058799 0.433317 0.045 Uiso 0.076(4) 1 calc R U P C 2
H56 H 0.481704 -0.038742 0.424888 0.045 Uiso 0.076(4) 1 calc R U P C 2
H57 H 0.571476 0.007698 0.487173 0.045 Uiso 0.076(4) 1 calc R U P C 2
C41 C 0.535(3) 0.0246(14) 0.3195(13) 0.033(8) Uani 0.076(4) 1 d . . P C 2
H58 H 0.480049 0.071775 0.313260 0.050 Uiso 0.076(4) 1 calc R U P C 2
H59 H 0.583934 0.027842 0.286392 0.050 Uiso 0.076(4) 1 calc R U P C 2
H60 H 0.488190 -0.026592 0.312303 0.050 Uiso 0.076(4) 1 calc R U P C 2
C42 C 0.2889(11) 0.7366(6) 0.3709(5) 0.044(3) Uani 0.244(5) 1 d . . P B 2
H61 H 0.350219 0.702321 0.400983 0.066 Uiso 0.244(5) 1 calc R U P B 2
H62 H 0.303703 0.794617 0.383535 0.066 Uiso 0.244(5) 1 calc R U P B 2
H63 H 0.209262 0.720653 0.375657 0.066 Uiso 0.244(5) 1 calc R U P B 2
C43 C 0.4243(9) 0.7628(6) 0.2960(7) 0.047(3) Uani 0.244(5) 1 d . . P B 2
H64 H 0.434429 0.757087 0.249487 0.070 Uiso 0.244(5) 1 calc R U P B 2
H65 H 0.427856 0.821140 0.308632 0.070 Uiso 0.244(5) 1 calc R U P B 2
H66 H 0.488593 0.732793 0.328024 0.070 Uiso 0.244(5) 1 calc R U P B 2
C44 C 0.2034(13) 0.7746(6) 0.2481(8) 0.061(5) Uani 0.244(5) 1 d . . P B 2
H67 H 0.212201 0.763631 0.201901 0.092 Uiso 0.244(5) 1 calc R U P B 2
H68 H 0.122256 0.759359 0.250627 0.092 Uiso 0.244(5) 1 calc R U P B 2
H69 H 0.216697 0.833324 0.258505 0.092 Uiso 0.244(5) 1 calc R U P B 2
C45 C 0.810(2) 0.0075(17) 0.6333(9) 0.137(4) Uani 0.25 1 d D U P D -1
H70 H 0.733194 -0.019804 0.614491 0.205 Uiso 0.25 1 calc R U P D -1
H71 H 0.805015 0.065215 0.618551 0.205 Uiso 0.25 1 calc R U P D -1
H72 H 0.873264 -0.020338 0.616871 0.205 Uiso 0.25 1 calc R U P D -1
C46 C 0.8407(14) 0.0038(14) 0.7100(9) 0.142(4) Uani 0.25 1 d D U P D -1
H73 H 0.843707 -0.054628 0.724247 0.171 Uiso 0.25 1 calc R U P D -1
H74 H 0.775544 0.030817 0.725926 0.171 Uiso 0.25 1 calc R U P D -1
C47 C 0.9588(17) 0.0444(9) 0.7446(10) 0.152(4) Uani 0.25 1 d D U P D -1
H75 H 0.942619 0.096884 0.765609 0.182 Uiso 0.25 1 calc R U P D -1
H76 H 1.003151 0.057428 0.709830 0.182 Uiso 0.25 1 calc R U P D -1
C48 C 1.0368(16) -0.0108(11) 0.7999(9) 0.146(4) Uani 0.25 1 d D U P D -1
H77 H 0.999270 -0.016178 0.838687 0.175 Uiso 0.25 1 calc R U P D -1
H78 H 1.117016 0.014581 0.817220 0.175 Uiso 0.25 1 calc R U P D -1
C49 C 1.0504(18) -0.0963(11) 0.7703(14) 0.151(4) Uani 0.25 1 d D U P D -1
H79 H 1.072753 -0.089664 0.726405 0.182 Uiso 0.25 1 calc R U P D -1
H80 H 1.116620 -0.126057 0.802219 0.182 Uiso 0.25 1 calc R U P D -1
C50 C 0.937(2) -0.1478(14) 0.7583(17) 0.158(4) Uani 0.25 1 d D U P D -1
H81 H 0.950443 -0.201485 0.739490 0.237 Uiso 0.25 1 calc R U P D -1
H82 H 0.915001 -0.155742 0.801770 0.237 Uiso 0.25 1 calc R U P D -1
H83 H 0.871113 -0.119333 0.725920 0.237 Uiso 0.25 1 calc R U P D -1
C51 C 0.827(2) 0.0105(16) 0.6667(11) 0.133(4) Uani 0.25 1 d D U P E -2
H84 H 0.780420 -0.008535 0.621921 0.200 Uiso 0.25 1 calc R U P E -2
H85 H 0.776255 0.043467 0.688569 0.200 Uiso 0.25 1 calc R U P E -2
H86 H 0.894805 0.044227 0.660863 0.200 Uiso 0.25 1 calc R U P E -2
C52 C 0.8756(18) -0.0634(12) 0.7115(13) 0.150(4) Uani 0.25 1 d D U P E -2
H87 H 0.807251 -0.097889 0.716376 0.179 Uiso 0.25 1 calc R U P E -2
H88 H 0.925772 -0.097130 0.688677 0.179 Uiso 0.25 1 calc R U P E -2
C53 C 0.9495(17) -0.0392(16) 0.7818(10) 0.148(4) Uani 0.25 1 d D U P E -2
H89 H 0.926555 0.017548 0.791328 0.177 Uiso 0.25 1 calc R U P E -2
H90 H 0.927391 -0.075920 0.815739 0.177 Uiso 0.25 1 calc R U P E -2
C54 C 1.0838(17) -0.0419(13) 0.7930(13) 0.153(4) Uani 0.25 1 d D U P E -2
H91 H 1.121431 -0.049101 0.842469 0.184 Uiso 0.25 1 calc R U P E -2
H92 H 1.111630 0.011450 0.778832 0.184 Uiso 0.25 1 calc R U P E -2
C55 C 1.125(2) -0.1110(11) 0.7536(15) 0.146(4) Uani 0.25 1 d D U P E -2
H93 H 1.212571 -0.120115 0.772662 0.176 Uiso 0.25 1 calc R U P E -2
H94 H 1.112776 -0.094285 0.705149 0.176 Uiso 0.25 1 calc R U P E -2
C56 C 1.057(2) -0.1926(11) 0.7570(17) 0.143(5) Uani 0.25 1 d D U P E -2
H95 H 1.086828 -0.235298 0.730998 0.215 Uiso 0.25 1 calc R U P E -2
H96 H 1.070945 -0.210026 0.804768 0.215 Uiso 0.25 1 calc R U P E -2
H97 H 0.971168 -0.184201 0.737268 0.215 Uiso 0.25 1 calc R U P E -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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
O1 Sn1 C1 114.65(10) . . ?
O1 Sn1 C1 102.23(10) . 2_655 ?
C1 Sn1 C1 122.40(9) . 2_655 ?
O1 Sn1 S1 108.06(11) . . ?
C1 Sn1 S1 101.07(5) . . ?
C1 Sn1 S1 107.77(5) 2_655 . ?
Sn1 S1 H1 109.5 . . ?
Sn1 O1 H2 109.5 . . ?
C2 C1 C5 106.71(15) . . ?
C2 C1 Fe1 69.21(10) . . ?
C5 C1 Fe1 68.36(9) . . ?
C2 C1 Sn1 127.92(12) . . ?
C5 C1 Sn1 124.85(12) . . ?
Fe1 C1 Sn1 133.61(9) . . ?
C3 C2 C1 107.76(15) . . ?
C3 C2 C11 122.28(15) . . ?
C1 C2 C11 129.88(16) . . ?
C3 C2 Fe1 69.43(10) . . ?
C1 C2 Fe1 69.61(10) . . ?
C11 C2 Fe1 123.91(13) . . ?
C4 C3 C2 108.90(15) . . ?
C4 C3 Fe1 69.68(10) . . ?
C2 C3 Fe1 69.90(10) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 108.51(15) . . ?
C3 C4 Fe1 69.95(10) . . ?
C5 C4 Fe1 69.27(10) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.11(15) . . ?
C4 C5 C25 124.31(16) . . ?
C1 C5 C25 127.58(16) . . ?
C4 C5 Fe1 69.97(10) . . ?
C1 C5 Fe1 70.15(10) . . ?
C25 C5 Fe1 126.33(12) . . ?
C5 Fe1 C7 151.46(8) . . ?
C5 Fe1 C6 118.37(9) . . ?
C7 Fe1 C6 40.58(10) . . ?
C5 Fe1 C4 40.76(7) . . ?
C7 Fe1 C4 166.90(9) . . ?
C6 Fe1 C4 150.60(9) . . ?
C5 Fe1 C8 167.07(8) . . ?
C7 Fe1 C8 40.37(8) . . ?
C6 Fe1 C8 67.93(9) . . ?
C4 Fe1 C8 128.38(8) . . ?
C5 Fe1 C3 68.54(7) . . ?
C7 Fe1 C3 129.28(9) . . ?
C6 Fe1 C3 168.64(9) . . ?
C4 Fe1 C3 40.37(7) . . ?
C8 Fe1 C3 107.33(8) . . ?
C5 Fe1 C10 108.90(8) . . ?
C7 Fe1 C10 68.01(10) . . ?
C6 Fe1 C10 40.28(10) . . ?
C4 Fe1 C10 117.10(8) . . ?
C8 Fe1 C10 67.90(9) . . ?
C3 Fe1 C10 148.95(8) . . ?
C5 Fe1 C9 129.32(7) . . ?
C7 Fe1 C9 67.76(8) . . ?
C6 Fe1 C9 67.62(9) . . ?
C4 Fe1 C9 107.69(7) . . ?
C8 Fe1 C9 40.31(8) . . ?
C3 Fe1 C9 116.02(8) . . ?
C10 Fe1 C9 40.22(9) . . ?
C5 Fe1 C2 69.28(7) . . ?
C7 Fe1 C2 108.47(9) . . ?
C6 Fe1 C2 130.96(9) . . ?
C4 Fe1 C2 68.56(7) . . ?
C8 Fe1 C2 116.16(8) . . ?
C3 Fe1 C2 40.67(7) . . ?
C10 Fe1 C2 169.77(8) . . ?
C9 Fe1 C2 148.58(8) . . ?
C5 Fe1 C1 41.49(7) . . ?
C7 Fe1 C1 117.78(8) . . ?
C6 Fe1 C1 109.75(8) . . ?
C4 Fe1 C1 69.00(7) . . ?
C8 Fe1 C1 149.87(8) . . ?
C3 Fe1 C1 68.79(7) . . ?
C10 Fe1 C1 130.96(8) . . ?
C9 Fe1 C1 168.96(8) . . ?
C2 Fe1 C1 41.18(7) . . ?
C10 C6 C7 108.1(2) . . ?
C10 C6 Fe1 70.13(12) . . ?
C7 C6 Fe1 69.63(13) . . ?
C10 C6 H5 125.9 . . ?
C7 C6 H5 125.9 . . ?
Fe1 C6 H5 125.9 . . ?
C8 C7 C6 107.89(19) . . ?
C8 C7 Fe1 70.06(11) . . ?
C6 C7 Fe1 69.79(12) . . ?
C8 C7 H6 126.1 . . ?
C6 C7 H6 126.1 . . ?
Fe1 C7 H6 125.7 . . ?
C7 C8 C9 107.85(19) . . ?
C7 C8 Fe1 69.57(11) . . ?
C9 C8 Fe1 70.04(11) . . ?
C7 C8 H7 126.1 . . ?
C9 C8 H7 126.1 . . ?
Fe1 C8 H7 125.9 . . ?
C10 C9 C8 108.29(19) . . ?
C10 C9 Fe1 69.80(12) . . ?
C8 C9 Fe1 69.65(11) . . ?
C10 C9 H8 125.9 . . ?
C8 C9 H8 125.9 . . ?
Fe1 C9 H8 126.3 . . ?
C6 C10 C9 107.8(2) . . ?
C6 C10 Fe1 69.59(13) . . ?
C9 C10 Fe1 69.98(11) . . ?
C6 C10 H9 126.1 . . ?
C9 C10 H9 126.1 . . ?
Fe1 C10 H9 125.9 . . ?
C12 C11 C16 118.74(16) . . ?
C12 C11 C2 122.38(16) . . ?
C16 C11 C2 118.71(16) . . ?
C11 C12 C13 121.36(17) . . ?
C11 C12 H10 119.3 . . ?
C13 C12 H10 119.3 . . ?
C12 C13 C14 117.77(16) . . ?
C12 C13 C17 122.10(16) . . ?
C14 C13 C17 120.12(16) . . ?
C15 C14 C13 122.61(17) . . ?
C15 C14 H11 118.7 . . ?
C13 C14 H11 118.7 . . ?
C14 C15 C16 117.89(17) . . ?
C14 C15 C21 120.48(17) . . ?
C16 C15 C21 121.55(17) . . ?
C15 C16 C11 121.58(17) . . ?
C15 C16 H12 119.2 . . ?
C11 C16 H12 119.2 . . ?
C13 C17 C18 111.65(15) . . ?
C13 C17 C19 111.71(15) . . ?
C18 C17 C19 107.75(17) . . ?
C13 C17 C20 107.85(15) . . ?
C18 C17 C20 109.05(17) . . ?
C19 C17 C20 108.78(16) . . ?
C17 C18 H13 109.5 . . ?
C17 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
C17 C18 H15 109.5 . . ?
H13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C17 C19 H16 109.5 . . ?
C17 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
C17 C19 H18 109.5 . . ?
H16 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C17 C20 H19 109.5 . . ?
C17 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
C17 C20 H21 109.5 . . ?
H19 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C42 C21 C44 114.1(8) . . ?
C23 C21 C24 111.2(3) . . ?
C42 C21 C15 111.6(4) . . ?
C23 C21 C15 111.1(2) . . ?
C44 C21 C15 115.0(5) . . ?
C24 C21 C15 114.12(18) . . ?
C23 C21 C22 108.9(3) . . ?
C24 C21 C22 104.7(2) . . ?
C15 C21 C22 106.4(2) . . ?
C42 C21 C43 104.6(7) . . ?
C44 C21 C43 104.7(8) . . ?
C15 C21 C43 105.6(4) . . ?
C21 C22 H22 109.5 . . ?
C21 C22 H23 109.5 . . ?
H22 C22 H23 109.5 . . ?
C21 C22 H24 109.5 . . ?
H22 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
C21 C23 H25 109.5 . . ?
C21 C23 H26 109.5 . . ?
H25 C23 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
H25 C23 H27 109.5 . . ?
H26 C23 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
C21 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
C21 C24 H30 109.5 . . ?
H28 C24 H30 109.5 . . ?
H29 C24 H30 109.5 . . ?
C30 C25 C26 119.54(16) . . ?
C30 C25 C5 119.12(17) . . ?
C26 C25 C5 121.35(16) . . ?
C27 C26 C25 121.17(17) . . ?
C27 C26 H31 119.4 . . ?
C25 C26 H31 119.4 . . ?
C26 C27 C28 117.77(18) . . ?
C26 C27 C31 122.01(17) . . ?
C28 C27 C31 120.21(18) . . ?
C29 C28 C27 122.65(18) . . ?
C29 C28 H32 118.7 . . ?
C27 C28 H32 118.7 . . ?
C28 C29 C30 117.79(17) . . ?
C28 C29 C35 119.68(17) . . ?
C30 C29 C35 122.47(17) . . ?
C25 C30 C29 121.05(17) . . ?
C25 C30 H33 119.5 . . ?
C29 C30 H33 119.5 . . ?
C32 C31 C34 108.5(2) . . ?
C39 C31 C27 116.2(10) . . ?
C32 C31 C27 111.75(19) . . ?
C34 C31 C27 109.8(2) . . ?
C32 C31 C33 109.4(3) . . ?
C34 C31 C33 109.6(2) . . ?
C27 C31 C33 107.8(2) . . ?
C39 C31 C41 109.5(17) . . ?
C27 C31 C41 114.7(9) . . ?
C39 C31 C40 108.4(18) . . ?
C27 C31 C40 104.0(10) . . ?
C41 C31 C40 102.7(17) . . ?
C31 C32 H34 109.5 . . ?
C31 C32 H35 109.5 . . ?
H34 C32 H35 109.5 . . ?
C31 C32 H36 109.5 . . ?
H34 C32 H36 109.5 . . ?
H35 C32 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
C31 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
C31 C33 H39 109.5 . . ?
H37 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
C31 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
C31 C34 H42 109.5 . . ?
H40 C34 H42 109.5 . . ?
H41 C34 H42 109.5 . . ?
C38 C35 C36 108.3(2) . . ?
C38 C35 C29 109.92(18) . . ?
C36 C35 C29 112.39(16) . . ?
C38 C35 C37 109.8(2) . . ?
C36 C35 C37 108.1(2) . . ?
C29 C35 C37 108.24(18) . . ?
C35 C36 H43 109.5 . . ?
C35 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C35 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C35 C37 H46 109.5 . . ?
C35 C37 H47 109.5 . . ?
H46 C37 H47 109.5 . . ?
C35 C37 H48 109.5 . . ?
H46 C37 H48 109.5 . . ?
H47 C37 H48 109.5 . . ?
C35 C38 H49 109.5 . . ?
C35 C38 H50 109.5 . . ?
H49 C38 H50 109.5 . . ?
C35 C38 H51 109.5 . . ?
H49 C38 H51 109.5 . . ?
H50 C38 H51 109.5 . . ?
C31 C39 H52 109.5 . . ?
C31 C39 H53 109.5 . . ?
H52 C39 H53 109.5 . . ?
C31 C39 H54 109.5 . . ?
H52 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?
C31 C40 H55 109.5 . . ?
C31 C40 H56 109.5 . . ?
H55 C40 H56 109.5 . . ?
C31 C40 H57 109.5 . . ?
H55 C40 H57 109.5 . . ?
H56 C40 H57 109.5 . . ?
C31 C41 H58 109.5 . . ?
C31 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C31 C41 H60 109.5 . . ?
H58 C41 H60 109.5 . . ?
H59 C41 H60 109.5 . . ?
C21 C42 H61 109.5 . . ?
C21 C42 H62 109.5 . . ?
H61 C42 H62 109.5 . . ?
C21 C42 H63 109.5 . . ?
H61 C42 H63 109.5 . . ?
H62 C42 H63 109.5 . . ?
C21 C43 H64 109.5 . . ?
C21 C43 H65 109.5 . . ?
H64 C43 H65 109.5 . . ?
C21 C43 H66 109.5 . . ?
H64 C43 H66 109.5 . . ?
H65 C43 H66 109.5 . . ?
C21 C44 H67 109.5 . . ?
C21 C44 H68 109.5 . . ?
H67 C44 H68 109.5 . . ?
C21 C44 H69 109.5 . . ?
H67 C44 H69 109.5 . . ?
H68 C44 H69 109.5 . . ?
C46 C45 H70 109.5 . . ?
C46 C45 H71 109.5 . . ?
H70 C45 H71 109.5 . . ?
C46 C45 H72 109.5 . . ?
H70 C45 H72 109.5 . . ?
H71 C45 H72 109.5 . . ?
C45 C46 C47 114.0(10) . . ?
C45 C46 H73 108.8 . . ?
C47 C46 H73 108.8 . . ?
C45 C46 H74 108.8 . . ?
C47 C46 H74 108.8 . . ?
H73 C46 H74 107.7 . . ?
C46 C47 C48 112.0(9) . . ?
C46 C47 H75 109.2 . . ?
C48 C47 H75 109.2 . . ?
C46 C47 H76 109.2 . . ?
C48 C47 H76 109.2 . . ?
H75 C47 H76 107.9 . . ?
C47 C48 C49 110.1(9) . . ?
C47 C48 H77 109.6 . . ?
C49 C48 H77 109.6 . . ?
C47 C48 H78 109.6 . . ?
C49 C48 H78 109.6 . . ?
H77 C48 H78 108.2 . . ?
C50 C49 C48 113.0(9) . . ?
C50 C49 H79 109.0 . . ?
C48 C49 H79 109.0 . . ?
C50 C49 H80 109.0 . . ?
C48 C49 H80 109.0 . . ?
H79 C49 H80 107.8 . . ?
C49 C50 H81 109.5 . . ?
C49 C50 H82 109.5 . . ?
H81 C50 H82 109.5 . . ?
C49 C50 H83 109.5 . . ?
H81 C50 H83 109.5 . . ?
H82 C50 H83 109.5 . . ?
C52 C51 H84 109.5 . . ?
C52 C51 H85 109.5 . . ?
H84 C51 H85 109.5 . . ?
C52 C51 H86 109.5 . . ?
H84 C51 H86 109.5 . . ?
H85 C51 H86 109.5 . . ?
C53 C52 C51 112.7(10) . . ?
C53 C52 H87 109.0 . . ?
C51 C52 H87 109.0 . . ?
C53 C52 H88 109.0 . . ?
C51 C52 H88 109.0 . . ?
H87 C52 H88 107.8 . . ?
C54 C53 C52 116.5(9) . . ?
C54 C53 H89 108.2 . . ?
C52 C53 H89 108.2 . . ?
C54 C53 H90 108.2 . . ?
C52 C53 H90 108.2 . . ?
H89 C53 H90 107.3 . . ?
C53 C54 C55 112.9(8) . . ?
C53 C54 H91 109.0 . . ?
C55 C54 H91 109.0 . . ?
C53 C54 H92 109.0 . . ?
C55 C54 H92 109.0 . . ?
H91 C54 H92 107.8 . . ?
C54 C55 C56 112.2(9) . . ?
C54 C55 H93 109.2 . . ?
C56 C55 H93 109.2 . . ?
C54 C55 H94 109.2 . . ?
C56 C55 H94 109.2 . . ?
H93 C55 H94 107.9 . . ?
C55 C56 H95 109.5 . . ?
C55 C56 H96 109.5 . . ?
H95 C56 H96 109.5 . . ?
C55 C56 H97 109.5 . . ?
H95 C56 H97 109.5 . . ?
H96 C56 H97 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
Sn1 O1 1.844(3) . ?
Sn1 C1 2.1249(17) . ?
Sn1 C1 2.1250(17) 2_655 ?
Sn1 S1 2.5462(12) . ?
S1 H1 1.3500 . ?
O1 H2 0.8400 . ?
C1 C2 1.449(2) . ?
C1 C5 1.452(2) . ?
C1 Fe1 2.0622(17) . ?
C2 C3 1.427(2) . ?
C2 C11 1.483(2) . ?
C2 Fe1 2.0569(17) . ?
C3 C4 1.414(2) . ?
C3 Fe1 2.0506(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 Fe1 2.0471(18) . ?
C4 H4 0.9500 . ?
C5 C25 1.484(2) . ?
C5 Fe1 2.0379(17) . ?
Fe1 C7 2.044(2) . ?
Fe1 C6 2.046(2) . ?
Fe1 C8 2.0502(19) . ?
Fe1 C10 2.053(2) . ?
Fe1 C9 2.0553(19) . ?
C6 C10 1.411(3) . ?
C6 C7 1.418(4) . ?
C6 H5 0.9500 . ?
C7 C8 1.413(3) . ?
C7 H6 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H7 0.9500 . ?
C9 C10 1.413(3) . ?
C9 H8 0.9500 . ?
C10 H9 0.9500 . ?
C11 C12 1.395(2) . ?
C11 C16 1.398(3) . ?
C12 C13 1.396(2) . ?
C12 H10 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C17 1.532(2) . ?
C14 C15 1.389(3) . ?
C14 H11 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C21 1.534(3) . ?
C16 H12 0.9500 . ?
C17 C18 1.533(3) . ?
C17 C19 1.536(3) . ?
C17 C20 1.538(3) . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C19 H16 0.9800 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C20 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C21 C42 1.480(10) . ?
C21 C23 1.502(4) . ?
C21 C44 1.503(11) . ?
C21 C24 1.511(4) . ?
C21 C22 1.582(4) . ?
C21 C43 1.636(10) . ?
C22 H22 0.9800 . ?
C22 H23 0.9800 . ?
C22 H24 0.9800 . ?
C23 H25 0.9800 . ?
C23 H26 0.9800 . ?
C23 H27 0.9800 . ?
C24 H28 0.9800 . ?
C24 H29 0.9800 . ?
C24 H30 0.9800 . ?
C25 C30 1.391(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.392(3) . ?
C26 H31 0.9500 . ?
C27 C28 1.397(3) . ?
C27 C31 1.533(3) . ?
C28 C29 1.395(3) . ?
C28 H32 0.9500 . ?
C29 C30 1.396(2) . ?
C29 C35 1.535(3) . ?
C30 H33 0.9500 . ?
C31 C39 1.51(3) . ?
C31 C32 1.527(3) . ?
C31 C34 1.532(4) . ?
C31 C33 1.535(4) . ?
C31 C41 1.56(2) . ?
C31 C40 1.57(3) . ?
C32 H34 0.9800 . ?
C32 H35 0.9800 . ?
C32 H36 0.9800 . ?
C33 H37 0.9800 . ?
C33 H38 0.9800 . ?
C33 H39 0.9800 . ?
C34 H40 0.9800 . ?
C34 H41 0.9800 . ?
C34 H42 0.9800 . ?
C35 C38 1.527(3) . ?
C35 C36 1.528(3) . ?
C35 C37 1.538(3) . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C37 H46 0.9800 . ?
C37 H47 0.9800 . ?
C37 H48 0.9800 . ?
C38 H49 0.9800 . ?
C38 H50 0.9800 . ?
C38 H51 0.9800 . ?
C39 H52 0.9800 . ?
C39 H53 0.9800 . ?
C39 H54 0.9800 . ?
C40 H55 0.9800 . ?
C40 H56 0.9800 . ?
C40 H57 0.9800 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C41 H60 0.9800 . ?
C42 H61 0.9800 . ?
C42 H62 0.9800 . ?
C42 H63 0.9800 . ?
C43 H64 0.9800 . ?
C43 H65 0.9800 . ?
C43 H66 0.9800 . ?
C44 H67 0.9800 . ?
C44 H68 0.9800 . ?
C44 H69 0.9800 . ?
C45 C46 1.500(10) . ?
C45 H70 0.9800 . ?
C45 H71 0.9800 . ?
C45 H72 0.9800 . ?
C46 C47 1.513(10) . ?
C46 H73 0.9900 . ?
C46 H74 0.9900 . ?
C47 C48 1.533(9) . ?
C47 H75 0.9900 . ?
C47 H76 0.9900 . ?
C48 C49 1.535(9) . ?
C48 H77 0.9900 . ?
C48 H78 0.9900 . ?
C49 C50 1.520(10) . ?
C49 H79 0.9900 . ?
C49 H80 0.9900 . ?
C50 H81 0.9800 . ?
C50 H82 0.9800 . ?
C50 H83 0.9800 . ?
C51 C52 1.521(10) . ?
C51 H84 0.9800 . ?
C51 H85 0.9800 . ?
C51 H86 0.9800 . ?
C52 C53 1.511(10) . ?
C52 H87 0.9900 . ?
C52 H88 0.9900 . ?
C53 C54 1.505(9) . ?
C53 H89 0.9900 . ?
C53 H90 0.9900 . ?
C54 C55 1.522(9) . ?
C54 H91 0.9900 . ?
C54 H92 0.9900 . ?
C55 C56 1.550(10) . ?
C55 H93 0.9900 . ?
C55 H94 0.9900 . ?
C56 H95 0.9800 . ?
C56 H96 0.9800 . ?
C56 H97 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
C5 C1 C2 C3 0.88(19) . . . . ?
Fe1 C1 C2 C3 59.16(12) . . . . ?
Sn1 C1 C2 C3 -171.09(13) . . . . ?
C5 C1 C2 C11 -175.99(18) . . . . ?
Fe1 C1 C2 C11 -117.71(19) . . . . ?
Sn1 C1 C2 C11 12.0(3) . . . . ?
C5 C1 C2 Fe1 -58.27(12) . . . . ?
Sn1 C1 C2 Fe1 129.75(14) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C11 C2 C3 C4 176.82(16) . . . . ?
Fe1 C2 C3 C4 58.93(12) . . . . ?
C1 C2 C3 Fe1 -59.27(12) . . . . ?
C11 C2 C3 Fe1 117.89(17) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
Fe1 C3 C4 C5 58.70(12) . . . . ?
C2 C3 C4 Fe1 -59.06(12) . . . . ?
C3 C4 C5 C1 0.9(2) . . . . ?
Fe1 C4 C5 C1 60.04(12) . . . . ?
C3 C4 C5 C25 179.91(16) . . . . ?
Fe1 C4 C5 C25 -120.97(17) . . . . ?
C3 C4 C5 Fe1 -59.12(12) . . . . ?
C2 C1 C5 C4 -1.10(19) . . . . ?
Fe1 C1 C5 C4 -59.92(12) . . . . ?
Sn1 C1 C5 C4 171.18(12) . . . . ?
C2 C1 C5 C25 179.94(16) . . . . ?
Fe1 C1 C5 C25 121.13(18) . . . . ?
Sn1 C1 C5 C25 -7.8(3) . . . . ?
C2 C1 C5 Fe1 58.82(12) . . . . ?
Sn1 C1 C5 Fe1 -128.90(13) . . . . ?
C10 C6 C7 C8 -0.2(2) . . . . ?
Fe1 C6 C7 C8 -59.96(15) . . . . ?
C10 C6 C7 Fe1 59.79(14) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
Fe1 C7 C8 C9 -59.82(14) . . . . ?
C6 C7 C8 Fe1 59.79(15) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
Fe1 C8 C9 C10 -59.30(14) . . . . ?
C7 C8 C9 Fe1 59.52(14) . . . . ?
C7 C6 C10 C9 0.3(2) . . . . ?
Fe1 C6 C10 C9 59.79(14) . . . . ?
C7 C6 C10 Fe1 -59.48(15) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
Fe1 C9 C10 C6 -59.54(14) . . . . ?
C8 C9 C10 Fe1 59.21(14) . . . . ?
C3 C2 C11 C12 -148.69(18) . . . . ?
C1 C2 C11 C12 27.8(3) . . . . ?
Fe1 C2 C11 C12 -63.0(2) . . . . ?
C3 C2 C11 C16 26.5(3) . . . . ?
C1 C2 C11 C16 -157.07(18) . . . . ?
Fe1 C2 C11 C16 112.10(18) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
C2 C11 C12 C13 175.27(17) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C11 C12 C13 C17 178.21(17) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C17 C13 C14 C15 -179.21(17) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C13 C14 C15 C21 -174.99(18) . . . . ?
C14 C15 C16 C11 -2.3(3) . . . . ?
C21 C15 C16 C11 174.46(18) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C2 C11 C16 C15 -173.96(17) . . . . ?
C12 C13 C17 C18 20.2(2) . . . . ?
C14 C13 C17 C18 -160.98(18) . . . . ?
C12 C13 C17 C19 140.96(18) . . . . ?
C14 C13 C17 C19 -40.2(2) . . . . ?
C12 C13 C17 C20 -99.6(2) . . . . ?
C14 C13 C17 C20 79.2(2) . . . . ?
C14 C15 C21 C42 122.4(5) . . . . ?
C16 C15 C21 C42 -54.2(6) . . . . ?
C14 C15 C21 C23 -52.1(4) . . . . ?
C16 C15 C21 C23 131.3(3) . . . . ?
C14 C15 C21 C44 -9.6(9) . . . . ?
C16 C15 C21 C44 173.8(9) . . . . ?
C14 C15 C21 C24 -178.7(2) . . . . ?
C16 C15 C21 C24 4.6(3) . . . . ?
C14 C15 C21 C22 66.3(3) . . . . ?
C16 C15 C21 C22 -110.3(3) . . . . ?
C14 C15 C21 C43 -124.5(5) . . . . ?
C16 C15 C21 C43 58.9(5) . . . . ?
C4 C5 C25 C30 -47.1(2) . . . . ?
C1 C5 C25 C30 131.69(19) . . . . ?
Fe1 C5 C25 C30 -136.36(15) . . . . ?
C4 C5 C25 C26 133.3(2) . . . . ?
C1 C5 C25 C26 -47.9(3) . . . . ?
Fe1 C5 C25 C26 44.1(2) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C5 C25 C26 C27 177.76(18) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C25 C26 C27 C31 -178.8(2) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C31 C27 C28 C29 -180.0(2) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C27 C28 C29 C35 -177.9(2) . . . . ?
C26 C25 C30 C29 2.0(3) . . . . ?
C5 C25 C30 C29 -177.57(17) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C35 C29 C30 C25 176.38(18) . . . . ?
C26 C27 C31 C39 173.1(17) . . . . ?
C28 C27 C31 C39 -6.0(17) . . . . ?
C26 C27 C31 C32 -6.0(3) . . . . ?
C28 C27 C31 C32 174.9(2) . . . . ?
C26 C27 C31 C34 -126.5(3) . . . . ?
C28 C27 C31 C34 54.4(3) . . . . ?
C26 C27 C31 C33 114.2(2) . . . . ?
C28 C27 C31 C33 -64.9(3) . . . . ?
C26 C27 C31 C41 43.6(16) . . . . ?
C28 C27 C31 C41 -135.5(16) . . . . ?
C26 C27 C31 C40 -67.8(10) . . . . ?
C28 C27 C31 C40 113.1(10) . . . . ?
C28 C29 C35 C38 -54.0(3) . . . . ?
C30 C29 C35 C38 128.9(2) . . . . ?
C28 C29 C35 C36 -174.6(2) . . . . ?
C30 C29 C35 C36 8.3(3) . . . . ?
C28 C29 C35 C37 66.0(3) . . . . ?
C30 C29 C35 C37 -111.1(2) . . . . ?
C45 C46 C47 C48 -131.7(19) . . . . ?
C46 C47 C48 C49 52.1(19) . . . . ?
C47 C48 C49 C50 -73(2) . . . . ?
C51 C52 C53 C54 -100(2) . . . . ?
C52 C53 C54 C55 -34(3) . . . . ?
C53 C54 C55 C56 -43(3) . . . . ?
