#------------------------------------------------------------------------------
#$Date: 2025-07-07 16:13:00 +0200 (Mon 07 de Jul de 2025) $
#$Revision: 301198 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/50/1575063.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_1575063
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         'C82 H108 Fe2 S Sn, C6 H6'
_chemical_formula_sum            'C88 H114 Fe2 S Sn'
_chemical_formula_weight         1434.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                97.2780(10)
_cell_angle_beta                 103.2500(10)
_cell_angle_gamma                100.3710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.60410(10)
_cell_length_b                   13.76150(10)
_cell_length_c                   23.5222(2)
_cell_measurement_reflns_used    57135
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.2310
_cell_measurement_theta_min      1.9190
_cell_volume                     3845.90(6)
_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 0.933
_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  0.0123
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         1.907
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.894
_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    1.239
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.236
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         19331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+5.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18272
_reflns_number_total             19331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifsrev.cif
_cod_data_source_block           compound7
_cod_database_code               1575063
_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   0.894
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_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_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 0.43273(2) 0.28516(2) 0.75082(2) 0.01635(4) Uani 1 1 d . . . . .
S1 S 0.23760(4) 0.25437(4) 0.75111(2) 0.02750(11) Uani 1 1 d . . . . .
C1 C 0.45819(18) 0.44962(15) 0.75226(8) 0.0240(4) Uani 1 1 d . . . . .
H1 H 0.538732 0.481525 0.765306 0.029 Uiso 1 1 calc R U . . .
H2 H 0.427179 0.463707 0.712266 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3968(2) 0.48962(17) 0.79615(10) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.2854(2) 0.46187(18) 0.78810(11) 0.0335(5) Uani 1 1 d . . . . .
C4 C 0.2128(2) 0.37987(18) 0.73708(10) 0.0350(5) Uani 1 1 d . . . . .
H3 H 0.230623 0.392676 0.699489 0.042 Uiso 1 1 calc R U . . .
H4 H 0.133075 0.380859 0.733120 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4753(2) 0.5571(2) 0.84768(12) 0.0410(6) Uani 1 1 d . . . . .
H5 H 0.502031 0.621328 0.836272 0.062 Uiso 1 1 calc R U . . .
H6 H 0.538743 0.526809 0.862033 0.062 Uiso 1 1 calc R U . . .
H7 H 0.437517 0.568464 0.879224 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2202(3) 0.4974(3) 0.82848(14) 0.0487(7) Uani 1 1 d . . . . .
H8 H 0.270866 0.543576 0.863137 0.073 Uiso 1 1 calc R U . . .
H9 H 0.180429 0.439822 0.841469 0.073 Uiso 1 1 calc R U . . .
H10 H 0.166138 0.532217 0.807510 0.073 Uiso 1 1 calc R U . . .
C7 C 0.52390(15) 0.23683(13) 0.82556(8) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.49164(16) 0.14548(14) 0.84787(8) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.58204(16) 0.14227(14) 0.89707(9) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.584226 0.090113 0.919910 0.025 Uiso 1 1 calc R U . . .
C10 C 0.66723(16) 0.22932(14) 0.90601(8) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.735594 0.245688 0.936020 0.025 Uiso 1 1 calc R U . . .
C11 C 0.63300(15) 0.28856(14) 0.86218(8) 0.0185(3) Uani 1 1 d . . . . .
Fe1 Fe 0.52108(2) 0.26754(2) 0.91335(2) 0.01886(6) Uani 1 1 d . . . . .
C12 C 0.3745(2) 0.26179(18) 0.93766(11) 0.0322(5) Uani 1 1 d . . . . .
H13 H 0.306801 0.213653 0.920193 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4607(2) 0.25311(19) 0.98633(10) 0.0357(5) Uani 1 1 d . . . . .
H14 H 0.460679 0.198420 1.007253 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5472(2) 0.34083(19) 0.99819(10) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.615293 0.354843 1.028269 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5136(2) 0.40383(17) 0.95709(10) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.555277 0.467516 0.955061 0.035 Uiso 1 1 calc R U . . .
C16 C 0.40698(19) 0.35494(17) 0.91961(10) 0.0279(4) Uani 1 1 d . . . . .
H17 H 0.364834 0.380059 0.888069 0.033 Uiso 1 1 calc R U . . .
C17 C 0.38566(16) 0.06776(14) 0.83065(9) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.35081(17) 0.02486(16) 0.87648(10) 0.0256(4) Uani 1 1 d . . . . .
H18 H 0.394430 0.047695 0.916215 0.031 Uiso 1 1 calc R U . . .
C19 C 0.25515(18) -0.04937(17) 0.86537(10) 0.0289(4) Uani 1 1 d . . . . .
C20 C 0.19328(18) -0.08290(16) 0.80647(10) 0.0292(4) Uani 1 1 d . . . . .
H19 H 0.127851 -0.134467 0.798220 0.035 Uiso 1 1 calc R U . . .
C21 C 0.22375(17) -0.04381(15) 0.75974(10) 0.0252(4) Uani 1 1 d . . . . .
C22 C 0.32105(16) 0.03303(14) 0.77272(9) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.342778 0.061511 0.741294 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2173(2) -0.0965(2) 0.91506(12) 0.0386(6) Uani 1 1 d . . . . .
C24 C 0.2799(3) -0.0358(3) 0.97658(14) 0.0713(12) Uani 1 1 d . . . . .
H21 H 0.251993 -0.067290 1.006962 0.107 Uiso 1 1 calc R U . . .
H22 H 0.267779 0.032796 0.978976 0.107 Uiso 1 1 calc R U . . .
H23 H 0.359881 -0.034130 0.983162 0.107 Uiso 1 1 calc R U . . .
C25 C 0.2376(3) -0.2034(3) 0.9106(2) 0.0732(12) Uani 1 1 d . . . . .
H24 H 0.195363 -0.242551 0.871620 0.110 Uiso 1 1 calc R U . . .
H25 H 0.212913 -0.234998 0.941738 0.110 Uiso 1 1 calc R U . . .
H26 H 0.317373 -0.200999 0.915416 0.110 Uiso 1 1 calc R U . . .
C26 C 0.0928(2) -0.1024(3) 0.90817(14) 0.0505(7) Uani 1 1 d . . . . .
H27 H 0.050043 -0.147030 0.871023 0.076 Uiso 1 1 calc R U . . .
H28 H 0.077296 -0.035176 0.907413 0.076 Uiso 1 1 calc R U . . .
H29 H 0.071040 -0.128571 0.941640 0.076 Uiso 1 1 calc R U . . .
C27 C 0.15683(19) -0.08557(17) 0.69524(10) 0.0314(5) Uani 1 1 d . . . . .
C28 C 0.0470(2) -0.1585(2) 0.69118(13) 0.0502(7) Uani 1 1 d . . . . .
H30 H 0.001399 -0.124206 0.711965 0.075 Uiso 1 1 calc R U . . .
H31 H 0.063062 -0.216066 0.709557 0.075 Uiso 1 1 calc R U . . .
H32 H 0.006409 -0.181765 0.649422 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2271(3) -0.1428(2) 0.66362(14) 0.0490(7) Uani 1 1 d . . . . .
H33 H 0.183875 -0.172161 0.622921 0.074 Uiso 1 1 calc R U . . .
H34 H 0.246989 -0.196321 0.684995 0.074 Uiso 1 1 calc R U . . .
H35 H 0.295338 -0.096402 0.662789 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1300(2) -0.00007(19) 0.66259(10) 0.0357(5) Uani 1 1 d . . . . .
H36 H 0.199708 0.045814 0.663343 0.053 Uiso 1 1 calc R U . . .
H37 H 0.084536 0.036522 0.682147 0.053 Uiso 1 1 calc R U . . .
H38 H 0.088719 -0.027776 0.621358 0.053 Uiso 1 1 calc R U . . .
C31 C 0.70231(15) 0.38655(14) 0.85929(8) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.75286(16) 0.45495(15) 0.91236(9) 0.0223(4) Uani 1 1 d . . . . .
H39 H 0.742039 0.437098 0.948658 0.027 Uiso 1 1 calc R U . . .
C33 C 0.81807(17) 0.54775(15) 0.91310(9) 0.0239(4) Uani 1 1 d . . . . .
C34 C 0.83637(18) 0.57041(15) 0.85930(10) 0.0263(4) Uani 1 1 d . . . . .
H40 H 0.881570 0.633613 0.859310 0.032 Uiso 1 1 calc R U . . .
C35 C 0.79099(17) 0.50407(15) 0.80586(9) 0.0241(4) Uani 1 1 d . . . . .
C36 C 0.72240(16) 0.41189(15) 0.80663(9) 0.0218(4) Uani 1 1 d . . . . .
H41 H 0.689068 0.365932 0.770520 0.026 Uiso 1 1 calc R U . . .
C37 C 0.86798(18) 0.62657(16) 0.96984(10) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.8368(2) 0.59088(18) 1.02408(10) 0.0343(5) Uani 1 1 d . . . . .
H42 H 0.871121 0.643280 1.059130 0.052 Uiso 1 1 calc R U . . .
H43 H 0.863970 0.529693 1.030438 0.052 Uiso 1 1 calc R U . . .
H44 H 0.755495 0.576806 1.017396 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9957(2) 0.6514(2) 0.98209(12) 0.0386(5) Uani 1 1 d . . . . .
H45 H 1.016852 0.670924 0.946900 0.058 Uiso 1 1 calc R U . . .
H46 H 1.024665 0.592180 0.991452 0.058 Uiso 1 1 calc R U . . .
H47 H 1.027209 0.706809 1.015751 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8237(2) 0.72207(18) 0.96096(12) 0.0397(5) Uani 1 1 d . . . . .
H48 H 0.742161 0.706356 0.953025 0.059 Uiso 1 1 calc R U . . .
H49 H 0.845270 0.747713 0.927287 0.059 Uiso 1 1 calc R U . . .
H50 H 0.855545 0.773029 0.996896 0.059 Uiso 1 1 calc R U . . .
C41 C 0.81489(19) 0.52918(16) 0.74754(10) 0.0282(4) Uani 1 1 d . . . . .
C42 C 0.8664(2) 0.44842(19) 0.72046(12) 0.0366(5) Uani 1 1 d . . . . .
H51 H 0.936860 0.446317 0.748027 0.055 Uiso 1 1 calc R U . . .
H52 H 0.880574 0.464076 0.683019 0.055 Uiso 1 1 calc R U . . .
H53 H 0.814752 0.383041 0.712950 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8953(3) 0.6307(2) 0.75611(13) 0.0463(7) Uani 1 1 d . . . . .
H54 H 0.862820 0.683984 0.772377 0.069 Uiso 1 1 calc R U . . .
H55 H 0.907995 0.642785 0.717793 0.069 Uiso 1 1 calc R U . . .
H56 H 0.966427 0.630246 0.783629 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7053(2) 0.5321(2) 0.70335(11) 0.0371(5) Uani 1 1 d . . . . .
H57 H 0.652663 0.467478 0.696709 0.056 Uiso 1 1 calc R U . . .
H58 H 0.720367 0.545208 0.665655 0.056 Uiso 1 1 calc R U . . .
H59 H 0.672893 0.585567 0.719525 0.056 Uiso 1 1 calc R U . . .
C45 C 0.44524(15) 0.19021(14) 0.67352(8) 0.0175(3) Uani 1 1 d . . . . .
C46 C 0.49087(16) 0.10054(14) 0.67186(8) 0.0199(3) Uani 1 1 d . . . . .
C47 C 0.43230(17) 0.03442(15) 0.61722(9) 0.0231(4) Uani 1 1 d . . . . .
H60 H 0.445208 -0.029899 0.604879 0.028 Uiso 1 1 calc R U . . .
C48 C 0.35216(17) 0.08013(16) 0.58452(9) 0.0241(4) Uani 1 1 d . . . . .
H61 H 0.302009 0.051748 0.546896 0.029 Uiso 1 1 calc R U . . .
C49 C 0.35988(15) 0.17643(15) 0.61801(8) 0.0200(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50839(2) 0.16611(2) 0.59961(2) 0.02010(6) Uani 1 1 d . . . . .
C50 C 0.6230(2) 0.2866(2) 0.59257(12) 0.0447(7) Uani 1 1 d . . . . .
H62 H 0.645354 0.349790 0.618290 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6722(2) 0.2036(3) 0.59994(12) 0.0473(7) Uani 1 1 d . . . . .
H63 H 0.733131 0.200554 0.631564 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6143(2) 0.1250(2) 0.55150(13) 0.0434(6) Uani 1 1 d . . . . .
H64 H 0.629681 0.060079 0.544665 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5302(2) 0.1611(2) 0.51571(10) 0.0395(6) Uani 1 1 d . . . . .
H65 H 0.478307 0.124470 0.480257 0.047 Uiso 1 1 calc R U . . .
C54 C 0.5355(2) 0.2602(2) 0.54091(12) 0.0397(6) Uani 1 1 d . . . . .
H66 H 0.487919 0.302173 0.525574 0.048 Uiso 1 1 calc R U . . .
C55 C 0.57699(17) 0.07188(15) 0.71802(9) 0.0226(4) Uani 1 1 d . . . . .
C56 C 0.54649(19) -0.01954(16) 0.73644(10) 0.0277(4) Uani 1 1 d . . . . .
H67 H 0.472785 -0.058636 0.720464 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6222(2) -0.05431(18) 0.77781(10) 0.0335(5) Uani 1 1 d . . . . .
C58 C 0.7307(2) 0.00272(19) 0.79871(11) 0.0359(5) Uani 1 1 d . . . . .
H68 H 0.782957 -0.020308 0.826928 0.043 Uiso 1 1 calc R U . . .
C59 C 0.76578(19) 0.09214(17) 0.77993(10) 0.0305(5) Uani 1 1 d . . . . .
C60 C 0.68544(18) 0.12729(16) 0.74044(9) 0.0248(4) Uani 1 1 d . . . . .
H69 H 0.705976 0.190271 0.728918 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5880(3) -0.15292(19) 0.79971(12) 0.0422(6) Uani 1 1 d . . . . .
C62 C 0.5863(4) -0.1297(2) 0.86488(15) 0.0611(9) Uani 1 1 d . . . . .
H70 H 0.658616 -0.088216 0.888123 0.092 Uiso 1 1 calc R U . . .
H71 H 0.572061 -0.192584 0.880067 0.092 Uiso 1 1 calc R U . . .
H72 H 0.527203 -0.093451 0.868166 0.092 Uiso 1 1 calc R U . . .
C63 C 0.4732(4) -0.2117(3) 0.7643(2) 0.0893(16) Uani 1 1 d . . . . .
H73 H 0.417130 -0.173228 0.770161 0.134 Uiso 1 1 calc R U . . .
H74 H 0.456867 -0.276026 0.777662 0.134 Uiso 1 1 calc R U . . .
H75 H 0.471481 -0.223815 0.722068 0.134 Uiso 1 1 calc R U . . .
C64 C 0.6747(4) -0.2163(3) 0.7961(2) 0.0783(13) Uani 1 1 d . . . . .
H76 H 0.684076 -0.225530 0.755669 0.117 Uiso 1 1 calc R U . . .
H77 H 0.649624 -0.281845 0.806358 0.117 Uiso 1 1 calc R U . . .
H78 H 0.746188 -0.182080 0.823939 0.117 Uiso 1 1 calc R U . . .
C65 C 0.8895(2) 0.1439(2) 0.79984(12) 0.0421(6) Uani 1 1 d . . . . .
C66 C 0.9544(3) 0.0663(3) 0.7792(2) 0.0426(10) Uani 0.653(5) 1 d . . P A 1
H79 H 0.934381 0.004357 0.794371 0.064 Uiso 0.653(5) 1 calc R U P A 1
H80 H 0.935027 0.051763 0.735708 0.064 Uiso 0.653(5) 1 calc R U P A 1
H81 H 1.034851 0.093914 0.794348 0.064 Uiso 0.653(5) 1 calc R U P A 1
C67 C 0.9238(4) 0.1590(4) 0.87001(18) 0.0500(12) Uani 0.653(5) 1 d . . P A 1
H82 H 0.905156 0.094267 0.882577 0.075 Uiso 0.653(5) 1 calc R U P A 1
H83 H 1.004268 0.186648 0.884789 0.075 Uiso 0.653(5) 1 calc R U P A 1
H84 H 0.883163 0.205570 0.886082 0.075 Uiso 0.653(5) 1 calc R U P A 1
C68 C 0.9148(3) 0.2360(3) 0.7792(2) 0.0449(11) Uani 0.653(5) 1 d . . P A 1
H85 H 0.995092 0.264807 0.793585 0.067 Uiso 0.653(5) 1 calc R U P A 1
H86 H 0.893346 0.223682 0.735716 0.067 Uiso 0.653(5) 1 calc R U P A 1
H87 H 0.873396 0.283016 0.794052 0.067 Uiso 0.653(5) 1 calc R U P A 1
C69 C 0.9300(6) 0.1702(8) 0.7370(4) 0.053(2) Uani 0.347(5) 1 d . . P A 2
H88 H 0.873671 0.198880 0.712631 0.079 Uiso 0.347(5) 1 calc R U P A 2
H89 H 1.001906 0.218407 0.748672 0.079 Uiso 0.347(5) 1 calc R U P A 2
H90 H 0.937358 0.108216 0.714182 0.079 Uiso 0.347(5) 1 calc R U P A 2
C70 C 0.9759(8) 0.1038(8) 0.8307(6) 0.074(4) Uani 0.347(5) 1 d . . P A 2
H91 H 1.047239 0.151796 0.838150 0.112 Uiso 0.347(5) 1 calc R U P A 2
H92 H 0.961873 0.090493 0.868582 0.112 Uiso 0.347(5) 1 calc R U P A 2
H93 H 0.978902 0.040972 0.806892 0.112 Uiso 0.347(5) 1 calc R U P A 2
C71 C 0.9077(6) 0.2604(6) 0.8309(3) 0.0387(18) Uani 0.347(5) 1 d . . P A 2
H94 H 0.848181 0.289844 0.809988 0.058 Uiso 0.347(5) 1 calc R U P A 2
H95 H 0.905769 0.263422 0.872478 0.058 Uiso 0.347(5) 1 calc R U P A 2
H96 H 0.980220 0.297975 0.828902 0.058 Uiso 0.347(5) 1 calc R U P A 2
C72 C 0.29001(16) 0.24920(16) 0.60018(8) 0.0231(4) Uani 1 1 d . . . . .
C73 C 0.33835(18) 0.34798(16) 0.59861(9) 0.0257(4) Uani 1 1 d . . . . .
H97 H 0.417353 0.369534 0.610238 0.031 Uiso 1 1 calc R U . . .
C74 C 0.2729(2) 0.41607(19) 0.58027(10) 0.0326(5) Uani 1 1 d . . . . .
C75 C 0.1581(2) 0.3821(2) 0.56565(10) 0.0375(6) Uani 1 1 d . . . . .
H98 H 0.112239 0.427410 0.553679 0.045 Uiso 1 1 calc R U . . .
C76 C 0.10646(19) 0.2840(2) 0.56767(10) 0.0359(5) Uani 1 1 d . . . . .
C77 C 0.17468(17) 0.21767(19) 0.58451(9) 0.0289(4) Uani 1 1 d . . . . .
H99 H 0.141783 0.150224 0.585250 0.035 Uiso 1 1 calc R U . . .
C78 C 0.3226(3) 0.5235(2) 0.57492(12) 0.0431(6) Uani 1 1 d . . . . .
C79 C 0.4489(3) 0.5475(2) 0.59105(17) 0.0548(8) Uani 1 1 d . . . . .
H100 H 0.475997 0.615997 0.585332 0.082 Uiso 1 1 calc R U . . .
H101 H 0.474939 0.500104 0.565605 0.082 Uiso 1 1 calc R U . . .
H102 H 0.477436 0.541996 0.632654 0.082 Uiso 1 1 calc R U . . .
C80 C 0.2843(4) 0.5982(3) 0.61616(17) 0.0655(10) Uani 1 1 d . . . . .
H103 H 0.311881 0.590223 0.657398 0.098 Uiso 1 1 calc R U . . .
H104 H 0.202540 0.585138 0.605638 0.098 Uiso 1 1 calc R U . . .
H105 H 0.314094 0.666881 0.611674 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2808(3) 0.5376(3) 0.51004(15) 0.0594(9) Uani 1 1 d . . . . .
H106 H 0.309744 0.606961 0.506415 0.089 Uiso 1 1 calc R U . . .
H107 H 0.198955 0.523274 0.498700 0.089 Uiso 1 1 calc R U . . .
H108 H 0.307047 0.491621 0.483852 0.089 Uiso 1 1 calc R U . . .
C82 C -0.0204(2) 0.2515(3) 0.55271(14) 0.0663(11) Uani 1 1 d . . . . .
C83 C -0.0623(4) 0.1564(4) 0.5504(4) 0.0520(16) Uani 0.574(5) 1 d . . P B 1
H109 H -0.143978 0.144699 0.540503 0.078 Uiso 0.574(5) 1 calc R U P B 1
H110 H -0.039422 0.115680 0.519991 0.078 Uiso 0.574(5) 1 calc R U P B 1
H111 H -0.034936 0.137521 0.589060 0.078 Uiso 0.574(5) 1 calc R U P B 1
C84 C -0.0602(4) 0.3316(4) 0.5930(2) 0.0389(11) Uani 0.574(5) 1 d . . P B 1
H112 H -0.022795 0.399316 0.590763 0.058 Uiso 0.574(5) 1 calc R U P B 1
H113 H -0.141234 0.323920 0.578917 0.058 Uiso 0.574(5) 1 calc R U P B 1
H114 H -0.041303 0.320903 0.634205 0.058 Uiso 0.574(5) 1 calc R U P B 1
C85 C -0.0622(4) 0.2861(4) 0.4867(2) 0.0465(13) Uani 0.574(5) 1 d . . P B 1
H115 H -0.029807 0.357446 0.489597 0.070 Uiso 0.574(5) 1 calc R U P B 1
H116 H -0.037416 0.246243 0.456773 0.070 Uiso 0.574(5) 1 calc R U P B 1
H117 H -0.143855 0.275000 0.475277 0.070 Uiso 0.574(5) 1 calc R U P B 1
C86 C -0.0596(5) 0.1297(6) 0.5131(4) 0.0493(18) Uani 0.426(5) 1 d . . P B 2
H118 H -0.002508 0.092353 0.527286 0.074 Uiso 0.426(5) 1 calc R U P B 2
H119 H -0.131141 0.096678 0.518756 0.074 Uiso 0.426(5) 1 calc R U P B 2
H120 H -0.067299 0.131382 0.470818 0.074 Uiso 0.426(5) 1 calc R U P B 2
C87 C -0.0468(5) 0.2084(6) 0.6172(3) 0.0489(19) Uani 0.426(5) 1 d . . P B 2
H121 H 0.008731 0.170192 0.632477 0.073 Uiso 0.426(5) 1 calc R U P B 2
H122 H -0.041979 0.266012 0.647500 0.073 Uiso 0.426(5) 1 calc R U P B 2
H123 H -0.121676 0.165206 0.607184 0.073 Uiso 0.426(5) 1 calc R U P B 2
C88 C -0.0949(5) 0.3009(6) 0.5343(3) 0.0461(18) Uani 0.426(5) 1 d . . P B 2
H124 H -0.169271 0.258884 0.528766 0.069 Uiso 0.426(5) 1 calc R U P B 2
H125 H -0.084746 0.361300 0.563688 0.069 Uiso 0.426(5) 1 calc R U P B 2
H126 H -0.087363 0.320194 0.496508 0.069 Uiso 0.426(5) 1 calc R U P B 2
C89 C 0.2253(3) 0.2236(3) 0.44319(14) 0.0555(8) Uani 1 1 d . . . . .
H127 H 0.205165 0.267197 0.471612 0.067 Uiso 1 1 calc R U . . .
C90 C 0.2941(3) 0.2619(3) 0.41114(14) 0.0589(8) Uani 1 1 d . . . . .
H128 H 0.322061 0.332304 0.416765 0.071 Uiso 1 1 calc R U . . .
C91 C 0.3233(4) 0.1977(3) 0.37014(15) 0.0664(10) Uani 1 1 d . . . . .
H129 H 0.370790 0.223963 0.347114 0.080 Uiso 1 1 calc R U . . .
C92 C 0.2844(3) 0.0970(3) 0.36270(16) 0.0660(10) Uani 1 1 d . . . . .
H130 H 0.307280 0.052761 0.335842 0.079 Uiso 1 1 calc R U . . .
C93 C 0.2134(3) 0.0600(3) 0.39335(16) 0.0584(8) Uani 1 1 d . . . . .
H131 H 0.182473 -0.009988 0.386409 0.070 Uiso 1 1 calc R U . . .
C94 C 0.1853(3) 0.1236(3) 0.43483(14) 0.0581(8) Uani 1 1 d . . . . .
H132 H 0.137643 0.096971 0.457668 0.070 Uiso 1 1 calc R U . . .
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'
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
C7 Sn1 C45 106.57(7) . . ?
C7 Sn1 C1 117.08(7) . . ?
C45 Sn1 C1 118.67(7) . . ?
C7 Sn1 S1 108.80(5) . . ?
C45 Sn1 S1 107.11(5) . . ?
C1 Sn1 S1 97.51(6) . . ?
C4 S1 Sn1 97.27(9) . . ?
C2 C1 Sn1 106.17(14) . . ?
C2 C1 H1 110.5 . . ?
Sn1 C1 H1 110.5 . . ?
C2 C1 H2 110.5 . . ?
Sn1 C1 H2 110.5 . . ?
H1 C1 H2 108.7 . . ?
C3 C2 C5 125.8(2) . . ?
C3 C2 C1 123.1(2) . . ?
C5 C2 C1 111.0(2) . . ?
C2 C3 C6 126.2(2) . . ?
C2 C3 C4 121.8(2) . . ?
C6 C3 C4 111.8(2) . . ?
C3 C4 S1 110.22(16) . . ?
C3 C4 H3 109.6 . . ?
S1 C4 H3 109.6 . . ?
C3 C4 H4 109.6 . . ?
S1 C4 H4 109.6 . . ?
H3 C4 H4 108.1 . . ?
C2 C5 H5 109.5 . . ?
C2 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C2 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C3 C6 H8 109.5 . . ?
C3 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C3 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
C11 C7 C8 107.62(16) . . ?
C11 C7 Fe1 69.30(10) . . ?
C8 C7 Fe1 68.70(10) . . ?
C11 C7 Sn1 125.30(13) . . ?
C8 C7 Sn1 127.04(13) . . ?
Fe1 C7 Sn1 129.19(9) . . ?
C9 C8 C7 107.09(16) . . ?
C9 C8 C17 121.52(16) . . ?
C7 C8 C17 131.25(17) . . ?
C9 C8 Fe1 69.06(11) . . ?
C7 C8 Fe1 70.01(10) . . ?
C17 C8 Fe1 122.52(13) . . ?
C10 C9 C8 109.01(16) . . ?
C10 C9 Fe1 69.88(11) . . ?
C8 C9 Fe1 69.73(11) . . ?
C10 C9 H11 125.5 . . ?
C8 C9 H11 125.5 . . ?
Fe1 C9 H11 126.5 . . ?
C9 C10 C11 108.46(16) . . ?
C9 C10 Fe1 69.54(11) . . ?
C11 C10 Fe1 70.22(11) . . ?
C9 C10 H12 125.8 . . ?
C11 C10 H12 125.8 . . ?
Fe1 C10 H12 126.0 . . ?
C10 C11 C7 107.82(16) . . ?
C10 C11 C31 122.75(17) . . ?
C7 C11 C31 129.41(17) . . ?
C10 C11 Fe1 68.93(11) . . ?
C7 C11 Fe1 69.67(10) . . ?
C31 C11 Fe1 125.70(13) . . ?
C9 Fe1 C10 40.58(8) . . ?
C9 Fe1 C14 120.69(9) . . ?
C10 Fe1 C14 107.39(9) . . ?
C9 Fe1 C8 41.21(7) . . ?
C10 Fe1 C8 69.21(8) . . ?
C14 Fe1 C8 155.80(9) . . ?
C9 Fe1 C12 121.93(9) . . ?
C10 Fe1 C12 158.42(9) . . ?
C14 Fe1 C12 68.36(10) . . ?
C8 Fe1 C12 105.56(9) . . ?
C9 Fe1 C13 105.45(9) . . ?
C10 Fe1 C13 122.45(9) . . ?
C14 Fe1 C13 40.69(11) . . ?
C8 Fe1 C13 119.55(9) . . ?
C12 Fe1 C13 40.58(10) . . ?
C9 Fe1 C15 157.55(9) . . ?
C10 Fe1 C15 123.26(9) . . ?
C14 Fe1 C15 40.64(9) . . ?
C8 Fe1 C15 160.83(8) . . ?
C12 Fe1 C15 68.20(10) . . ?
C13 Fe1 C15 68.29(10) . . ?
C9 Fe1 C16 159.18(9) . . ?
C10 Fe1 C16 159.47(9) . . ?
C14 Fe1 C16 68.34(9) . . ?
C8 Fe1 C16 123.15(8) . . ?
C12 Fe1 C16 40.57(9) . . ?
C13 Fe1 C16 68.29(9) . . ?
C15 Fe1 C16 40.51(9) . . ?
C9 Fe1 C11 68.61(8) . . ?
C10 Fe1 C11 40.85(7) . . ?
C14 Fe1 C11 124.65(9) . . ?
C8 Fe1 C11 69.35(7) . . ?
C12 Fe1 C11 158.73(9) . . ?
C13 Fe1 C11 160.02(9) . . ?
C15 Fe1 C11 109.51(9) . . ?
C16 Fe1 C11 123.85(8) . . ?
C9 Fe1 C7 68.95(7) . . ?
C10 Fe1 C7 68.95(7) . . ?
C14 Fe1 C7 161.73(9) . . ?
C8 Fe1 C7 41.29(7) . . ?
C12 Fe1 C7 121.73(9) . . ?
C13 Fe1 C7 156.52(10) . . ?
C15 Fe1 C7 125.31(8) . . ?
C16 Fe1 C7 108.44(8) . . ?
C11 Fe1 C7 41.03(7) . . ?
C13 C12 C16 108.2(2) . . ?
C13 C12 Fe1 69.76(13) . . ?
C16 C12 Fe1 69.92(12) . . ?
C13 C12 H13 125.9 . . ?
C16 C12 H13 125.9 . . ?
Fe1 C12 H13 126.0 . . ?
C12 C13 C14 107.9(2) . . ?
C12 C13 Fe1 69.66(12) . . ?
C14 C13 Fe1 69.49(13) . . ?
C12 C13 H14 126.1 . . ?
C14 C13 H14 126.1 . . ?
Fe1 C13 H14 126.4 . . ?
C15 C14 C13 108.0(2) . . ?
C15 C14 Fe1 69.93(12) . . ?
C13 C14 Fe1 69.82(13) . . ?
C15 C14 H15 126.0 . . ?
C13 C14 H15 126.0 . . ?
Fe1 C14 H15 125.8 . . ?
C16 C15 C14 108.1(2) . . ?
C16 C15 Fe1 69.82(12) . . ?
C14 C15 Fe1 69.43(12) . . ?
C16 C15 H16 126.0 . . ?
C14 C15 H16 126.0 . . ?
Fe1 C15 H16 126.4 . . ?
C15 C16 C12 107.9(2) . . ?
C15 C16 Fe1 69.67(12) . . ?
C12 C16 Fe1 69.51(12) . . ?
C15 C16 H17 126.1 . . ?
C12 C16 H17 126.1 . . ?
Fe1 C16 H17 126.3 . . ?
C22 C17 C18 118.17(18) . . ?
C22 C17 C8 124.61(17) . . ?
C18 C17 C8 117.19(18) . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.97(19) . . ?
C18 C19 C23 122.2(2) . . ?
C20 C19 C23 119.8(2) . . ?
C21 C20 C19 122.5(2) . . ?
C21 C20 H19 118.8 . . ?
C19 C20 H19 118.8 . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C27 121.17(19) . . ?
C22 C21 C27 120.66(18) . . ?
C17 C22 C21 121.22(18) . . ?
C17 C22 H20 119.4 . . ?
C21 C22 H20 119.4 . . ?
C26 C23 C25 108.4(3) . . ?
C26 C23 C24 107.7(3) . . ?
C25 C23 C24 109.8(3) . . ?
C26 C23 C19 110.6(2) . . ?
C25 C23 C19 108.4(2) . . ?
C24 C23 C19 112.0(2) . . ?
C23 C24 H21 109.5 . . ?
C23 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C23 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C23 C25 H24 109.5 . . ?
C23 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C23 C25 H26 109.5 . . ?
H24 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C23 C26 H27 109.5 . . ?
C23 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
C23 C26 H29 109.5 . . ?
H27 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C30 C27 C28 108.5(2) . . ?
C30 C27 C21 110.46(18) . . ?
C28 C27 C21 112.3(2) . . ?
C30 C27 C29 108.8(2) . . ?
C28 C27 C29 107.9(2) . . ?
C21 C27 C29 108.9(2) . . ?
C27 C28 H30 109.5 . . ?
C27 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C27 C28 H32 109.5 . . ?
H30 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C27 C29 H33 109.5 . . ?
C27 C29 H34 109.5 . . ?
H33 C29 H34 109.5 . . ?
C27 C29 H35 109.5 . . ?
H33 C29 H35 109.5 . . ?
H34 C29 H35 109.5 . . ?
C27 C30 H36 109.5 . . ?
C27 C30 H37 109.5 . . ?
H36 C30 H37 109.5 . . ?
C27 C30 H38 109.5 . . ?
H36 C30 H38 109.5 . . ?
H37 C30 H38 109.5 . . ?
C36 C31 C32 118.66(18) . . ?
C36 C31 C11 122.90(17) . . ?
C32 C31 C11 118.39(17) . . ?
C33 C32 C31 121.65(19) . . ?
C33 C32 H39 119.2 . . ?
C31 C32 H39 119.2 . . ?
C32 C33 C34 117.94(18) . . ?
C32 C33 C37 122.70(19) . . ?
C34 C33 C37 119.34(18) . . ?
C35 C34 C33 122.58(19) . . ?
C35 C34 H40 118.7 . . ?
C33 C34 H40 118.7 . . ?
C34 C35 C36 117.79(19) . . ?
C34 C35 C41 121.76(18) . . ?
C36 C35 C41 120.46(18) . . ?
C31 C36 C35 121.32(18) . . ?
C31 C36 H41 119.3 . . ?
C35 C36 H41 119.3 . . ?
C38 C37 C33 112.51(18) . . ?
C38 C37 C39 108.6(2) . . ?
C33 C37 C39 109.41(18) . . ?
C38 C37 C40 108.1(2) . . ?
C33 C37 C40 108.87(19) . . ?
C39 C37 C40 109.3(2) . . ?
C37 C38 H42 109.5 . . ?
C37 C38 H43 109.5 . . ?
H42 C38 H43 109.5 . . ?
C37 C38 H44 109.5 . . ?
H42 C38 H44 109.5 . . ?
H43 C38 H44 109.5 . . ?
C37 C39 H45 109.5 . . ?
C37 C39 H46 109.5 . . ?
H45 C39 H46 109.5 . . ?
C37 C39 H47 109.5 . . ?
H45 C39 H47 109.5 . . ?
H46 C39 H47 109.5 . . ?
C37 C40 H48 109.5 . . ?
C37 C40 H49 109.5 . . ?
H48 C40 H49 109.5 . . ?
C37 C40 H50 109.5 . . ?
H48 C40 H50 109.5 . . ?
H49 C40 H50 109.5 . . ?
C42 C41 C43 108.1(2) . . ?
C42 C41 C44 108.7(2) . . ?
C43 C41 C44 107.9(2) . . ?
C42 C41 C35 109.61(18) . . ?
C43 C41 C35 112.78(19) . . ?
C44 C41 C35 109.71(18) . . ?
C41 C42 H51 109.5 . . ?
C41 C42 H52 109.5 . . ?
H51 C42 H52 109.5 . . ?
C41 C42 H53 109.5 . . ?
H51 C42 H53 109.5 . . ?
H52 C42 H53 109.5 . . ?
C41 C43 H54 109.5 . . ?
C41 C43 H55 109.5 . . ?
H54 C43 H55 109.5 . . ?
C41 C43 H56 109.5 . . ?
H54 C43 H56 109.5 . . ?
H55 C43 H56 109.5 . . ?
C41 C44 H57 109.5 . . ?
C41 C44 H58 109.5 . . ?
H57 C44 H58 109.5 . . ?
C41 C44 H59 109.5 . . ?
H57 C44 H59 109.5 . . ?
H58 C44 H59 109.5 . . ?
C46 C45 C49 106.38(16) . . ?
C46 C45 Fe2 68.53(10) . . ?
C49 C45 Fe2 67.69(10) . . ?
C46 C45 Sn1 127.27(13) . . ?
C49 C45 Sn1 119.48(13) . . ?
Fe2 C45 Sn1 151.45(10) . . ?
C47 C46 C45 107.80(16) . . ?
C47 C46 C55 122.42(17) . . ?
C45 C46 C55 129.64(17) . . ?
C47 C46 Fe2 68.41(11) . . ?
C45 C46 Fe2 70.46(10) . . ?
C55 C46 Fe2 129.62(14) . . ?
C48 C47 C46 109.18(17) . . ?
C48 C47 Fe2 69.77(12) . . ?
C46 C47 Fe2 70.59(11) . . ?
C48 C47 H60 125.4 . . ?
C46 C47 H60 125.4 . . ?
Fe2 C47 H60 125.8 . . ?
C47 C48 C49 108.02(17) . . ?
C47 C48 Fe2 69.48(12) . . ?
C49 C48 Fe2 69.71(11) . . ?
C47 C48 H61 126.0 . . ?
C49 C48 H61 126.0 . . ?
Fe2 C48 H61 126.4 . . ?
C48 C49 C45 108.60(17) . . ?
C48 C49 C72 125.82(17) . . ?
C45 C49 C72 125.55(17) . . ?
C48 C49 Fe2 69.25(11) . . ?
C45 C49 Fe2 71.02(10) . . ?
C72 C49 Fe2 127.09(14) . . ?
C47 Fe2 C51 125.00(11) . . ?
C47 Fe2 C48 40.75(8) . . ?
C51 Fe2 C48 158.92(12) . . ?
C47 Fe2 C49 68.83(8) . . ?
C51 Fe2 C49 159.88(12) . . ?
C48 Fe2 C49 41.04(8) . . ?
C47 Fe2 C50 164.48(11) . . ?
C51 Fe2 C50 40.30(13) . . ?
C48 Fe2 C50 154.69(11) . . ?
C49 Fe2 C50 123.81(10) . . ?
C47 Fe2 C52 103.81(10) . . ?
C51 Fe2 C52 40.82(13) . . ?
C48 Fe2 C52 119.85(11) . . ?
C49 Fe2 C52 157.64(11) . . ?
C50 Fe2 C52 67.84(11) . . ?
C47 Fe2 C53 115.47(10) . . ?
C51 Fe2 C53 67.72(11) . . ?
C48 Fe2 C53 102.38(9) . . ?
C49 Fe2 C53 122.47(10) . . ?
C50 Fe2 C53 67.20(10) . . ?
C52 Fe2 C53 40.04(12) . . ?
C47 Fe2 C54 150.68(10) . . ?
C51 Fe2 C54 67.58(11) . . ?
C48 Fe2 C54 117.51(10) . . ?
C49 Fe2 C54 108.08(9) . . ?
C50 Fe2 C54 39.91(12) . . ?
C52 Fe2 C54 67.47(11) . . ?
C53 Fe2 C54 39.91(11) . . ?
C47 Fe2 C46 41.00(8) . . ?
C51 Fe2 C46 110.49(9) . . ?
C48 Fe2 C46 69.08(8) . . ?
C49 Fe2 C46 69.19(7) . . ?
C50 Fe2 C46 130.65(10) . . ?
C52 Fe2 C46 119.88(10) . . ?
C53 Fe2 C46 152.13(10) . . ?
C54 Fe2 C46 167.39(10) . . ?
C47 Fe2 C45 68.97(8) . . ?
C51 Fe2 C45 125.16(10) . . ?
C48 Fe2 C45 69.27(8) . . ?
C49 Fe2 C45 41.30(7) . . ?
C50 Fe2 C45 113.50(9) . . ?
C52 Fe2 C45 157.61(10) . . ?
C53 Fe2 C45 162.33(10) . . ?
C54 Fe2 C45 129.02(9) . . ?
C46 Fe2 C45 41.01(7) . . ?
C54 C50 C51 108.3(2) . . ?
C54 C50 Fe2 70.32(14) . . ?
C51 C50 Fe2 69.45(15) . . ?
C54 C50 H62 125.8 . . ?
C51 C50 H62 125.8 . . ?
Fe2 C50 H62 126.0 . . ?
C50 C51 C52 107.6(2) . . ?
C50 C51 Fe2 70.24(14) . . ?
C52 C51 Fe2 70.02(14) . . ?
C50 C51 H63 126.2 . . ?
C52 C51 H63 126.2 . . ?
Fe2 C51 H63 125.1 . . ?
C53 C52 C51 107.3(2) . . ?
C53 C52 Fe2 70.10(14) . . ?
C51 C52 Fe2 69.17(14) . . ?
C53 C52 H64 126.3 . . ?
C51 C52 H64 126.3 . . ?
Fe2 C52 H64 126.0 . . ?
C54 C53 C52 108.6(2) . . ?
C54 C53 Fe2 70.16(14) . . ?
C52 C53 Fe2 69.86(14) . . ?
C54 C53 H65 125.7 . . ?
C52 C53 H65 125.7 . . ?
Fe2 C53 H65 125.9 . . ?
C50 C54 C53 108.1(2) . . ?
C50 C54 Fe2 69.77(14) . . ?
C53 C54 Fe2 69.93(14) . . ?
C50 C54 H66 125.9 . . ?
C53 C54 H66 125.9 . . ?
Fe2 C54 H66 125.9 . . ?
C60 C55 C56 119.03(19) . . ?
C60 C55 C46 123.84(18) . . ?
C56 C55 C46 117.02(19) . . ?
C57 C56 C55 121.2(2) . . ?
C57 C56 H67 119.4 . . ?
C55 C56 H67 119.4 . . ?
C58 C57 C56 118.0(2) . . ?
C58 C57 C61 120.5(2) . . ?
C56 C57 C61 121.4(2) . . ?
C57 C58 C59 122.6(2) . . ?
C57 C58 H68 118.7 . . ?
C59 C58 H68 118.7 . . ?
C58 C59 C60 117.6(2) . . ?
C58 C59 C65 119.1(2) . . ?
C60 C59 C65 123.2(2) . . ?
C55 C60 C59 121.3(2) . . ?
C55 C60 H69 119.3 . . ?
C59 C60 H69 119.3 . . ?
C63 C61 C64 110.1(3) . . ?
C63 C61 C62 108.3(3) . . ?
C64 C61 C62 107.7(3) . . ?
C63 C61 C57 112.0(2) . . ?
C64 C61 C57 109.2(3) . . ?
C62 C61 C57 109.4(2) . . ?
C61 C62 H70 109.5 . . ?
C61 C62 H71 109.5 . . ?
H70 C62 H71 109.5 . . ?
C61 C62 H72 109.5 . . ?
H70 C62 H72 109.5 . . ?
H71 C62 H72 109.5 . . ?
C61 C63 H73 109.5 . . ?
C61 C63 H74 109.5 . . ?
H73 C63 H74 109.5 . . ?
C61 C63 H75 109.5 . . ?
H73 C63 H75 109.5 . . ?
H74 C63 H75 109.5 . . ?
C61 C64 H76 109.5 . . ?
C61 C64 H77 109.5 . . ?
H76 C64 H77 109.5 . . ?
C61 C64 H78 109.5 . . ?
H76 C64 H78 109.5 . . ?
H77 C64 H78 109.5 . . ?
C70 C65 C59 125.6(5) . . ?
C68 C65 C59 114.0(2) . . ?
C68 C65 C66 112.4(3) . . ?
C59 C65 C66 106.5(2) . . ?
C68 C65 C67 111.8(3) . . ?
C59 C65 C67 106.4(3) . . ?
C66 C65 C67 105.2(3) . . ?
C70 C65 C71 108.2(6) . . ?
C59 C65 C71 111.6(3) . . ?
C70 C65 C69 104.0(7) . . ?
C59 C65 C69 107.2(3) . . ?
C71 C65 C69 95.8(5) . . ?
C65 C66 H79 109.5 . . ?
C65 C66 H80 109.5 . . ?
H79 C66 H80 109.5 . . ?
C65 C66 H81 109.5 . . ?
H79 C66 H81 109.5 . . ?
H80 C66 H81 109.5 . . ?
C65 C67 H82 109.5 . . ?
C65 C67 H83 109.5 . . ?
H82 C67 H83 109.5 . . ?
C65 C67 H84 109.5 . . ?
H82 C67 H84 109.5 . . ?
H83 C67 H84 109.5 . . ?
C65 C68 H85 109.5 . . ?
C65 C68 H86 109.5 . . ?
H85 C68 H86 109.5 . . ?
C65 C68 H87 109.5 . . ?
H85 C68 H87 109.5 . . ?
H86 C68 H87 109.5 . . ?
C65 C69 H88 109.5 . . ?
C65 C69 H89 109.5 . . ?
H88 C69 H89 109.5 . . ?
C65 C69 H90 109.5 . . ?
H88 C69 H90 109.5 . . ?
H89 C69 H90 109.5 . . ?
C65 C70 H91 109.5 . . ?
C65 C70 H92 109.5 . . ?
H91 C70 H92 109.5 . . ?
C65 C70 H93 109.5 . . ?
H91 C70 H93 109.5 . . ?
H92 C70 H93 109.5 . . ?
C65 C71 H94 109.5 . . ?
C65 C71 H95 109.5 . . ?
H94 C71 H95 109.5 . . ?
C65 C71 H96 109.5 . . ?
H94 C71 H96 109.5 . . ?
H95 C71 H96 109.5 . . ?
C77 C72 C73 119.7(2) . . ?
C77 C72 C49 119.11(19) . . ?
C73 C72 C49 121.20(18) . . ?
C72 C73 C74 121.4(2) . . ?
C72 C73 H97 119.3 . . ?
C74 C73 H97 119.3 . . ?
C75 C74 C73 117.1(2) . . ?
C75 C74 C78 119.7(2) . . ?
C73 C74 C78 123.1(2) . . ?
C74 C75 C76 123.1(2) . . ?
C74 C75 H98 118.5 . . ?
C76 C75 H98 118.5 . . ?
C77 C76 C75 117.9(2) . . ?
C77 C76 C82 121.2(3) . . ?
C75 C76 C82 120.9(3) . . ?
C72 C77 C76 120.7(2) . . ?
C72 C77 H99 119.7 . . ?
C76 C77 H99 119.7 . . ?
C79 C78 C74 112.9(2) . . ?
C79 C78 C80 108.2(3) . . ?
C74 C78 C80 109.6(3) . . ?
C79 C78 C81 108.0(3) . . ?
C74 C78 C81 108.8(2) . . ?
C80 C78 C81 109.3(2) . . ?
C78 C79 H100 109.5 . . ?
C78 C79 H101 109.5 . . ?
H100 C79 H101 109.5 . . ?
C78 C79 H102 109.5 . . ?
H100 C79 H102 109.5 . . ?
H101 C79 H102 109.5 . . ?
C78 C80 H103 109.5 . . ?
C78 C80 H104 109.5 . . ?
H103 C80 H104 109.5 . . ?
C78 C80 H105 109.5 . . ?
H103 C80 H105 109.5 . . ?
H104 C80 H105 109.5 . . ?
C78 C81 H106 109.5 . . ?
C78 C81 H107 109.5 . . ?
H106 C81 H107 109.5 . . ?
C78 C81 H108 109.5 . . ?
H106 C81 H108 109.5 . . ?
H107 C81 H108 109.5 . . ?
C88 C82 C76 129.3(5) . . ?
C83 C82 C76 117.0(4) . . ?
C83 C82 C84 117.8(4) . . ?
C76 C82 C84 105.9(3) . . ?
C83 C82 C85 111.1(4) . . ?
C76 C82 C85 103.4(3) . . ?
C84 C82 C85 99.4(3) . . ?
C88 C82 C86 109.8(5) . . ?
C76 C82 C86 108.4(3) . . ?
C88 C82 C87 107.3(4) . . ?
C76 C82 C87 104.0(3) . . ?
C86 C82 C87 91.1(5) . . ?
C82 C83 H109 109.5 . . ?
C82 C83 H110 109.5 . . ?
H109 C83 H110 109.5 . . ?
C82 C83 H111 109.5 . . ?
H109 C83 H111 109.5 . . ?
H110 C83 H111 109.5 . . ?
C82 C84 H112 109.5 . . ?
C82 C84 H113 109.5 . . ?
H112 C84 H113 109.5 . . ?
C82 C84 H114 109.5 . . ?
H112 C84 H114 109.5 . . ?
H113 C84 H114 109.5 . . ?
C82 C85 H115 109.5 . . ?
C82 C85 H116 109.5 . . ?
H115 C85 H116 109.5 . . ?
C82 C85 H117 109.5 . . ?
H115 C85 H117 109.5 . . ?
H116 C85 H117 109.5 . . ?
C82 C86 H118 109.5 . . ?
C82 C86 H119 109.5 . . ?
H118 C86 H119 109.5 . . ?
C82 C86 H120 109.5 . . ?
H118 C86 H120 109.5 . . ?
H119 C86 H120 109.5 . . ?
C82 C87 H121 109.5 . . ?
C82 C87 H122 109.5 . . ?
H121 C87 H122 109.5 . . ?
C82 C87 H123 109.5 . . ?
H121 C87 H123 109.5 . . ?
H122 C87 H123 109.5 . . ?
C82 C88 H124 109.5 . . ?
C82 C88 H125 109.5 . . ?
H124 C88 H125 109.5 . . ?
C82 C88 H126 109.5 . . ?
H124 C88 H126 109.5 . . ?
H125 C88 H126 109.5 . . ?
C94 C89 C90 120.1(3) . . ?
C94 C89 H127 119.9 . . ?
C90 C89 H127 119.9 . . ?
C89 C90 C91 119.4(3) . . ?
C89 C90 H128 120.3 . . ?
C91 C90 H128 120.3 . . ?
C92 C91 C90 120.2(3) . . ?
C92 C91 H129 119.9 . . ?
C90 C91 H129 119.9 . . ?
C93 C92 C91 119.9(3) . . ?
C93 C92 H130 120.0 . . ?
C91 C92 H130 120.0 . . ?
C92 C93 C94 120.0(3) . . ?
C92 C93 H131 120.0 . . ?
C94 C93 H131 120.0 . . ?
C89 C94 C93 120.3(3) . . ?
C89 C94 H132 119.9 . . ?
C93 C94 H132 119.9 . . ?
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 C7 2.1212(18) . ?
Sn1 C45 2.1545(18) . ?
Sn1 C1 2.223(2) . ?
Sn1 S1 2.4211(5) . ?
S1 C4 1.866(2) . ?
C1 C2 1.531(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.349(4) . ?
C2 C5 1.464(4) . ?
C3 C6 1.484(3) . ?
C3 C4 1.528(3) . ?
C4 H3 0.9900 . ?
C4 H4 0.9900 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C6 H10 0.9800 . ?
C7 C11 1.445(2) . ?
C7 C8 1.450(2) . ?
C7 Fe1 2.0646(18) . ?
C8 C9 1.438(3) . ?
C8 C17 1.490(3) . ?
C8 Fe1 2.0469(19) . ?
C9 C10 1.415(3) . ?
C9 Fe1 2.0379(19) . ?
C9 H11 0.9500 . ?
C10 C11 1.432(3) . ?
C10 Fe1 2.0424(19) . ?
C10 H12 0.9500 . ?
C11 C31 1.487(3) . ?
C11 Fe1 2.0597(19) . ?
Fe1 C14 2.044(2) . ?
Fe1 C12 2.047(2) . ?
Fe1 C13 2.048(2) . ?
Fe1 C15 2.050(2) . ?
Fe1 C16 2.052(2) . ?
C12 C13 1.420(4) . ?
C12 C16 1.421(3) . ?
C12 H13 0.9500 . ?
C13 C14 1.423(4) . ?
C13 H14 0.9500 . ?
C14 C15 1.422(3) . ?
C14 H15 0.9500 . ?
C15 C16 1.420(3) . ?
C15 H16 0.9500 . ?
C16 H17 0.9500 . ?
C17 C22 1.391(3) . ?
C17 C18 1.410(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 C23 1.533(3) . ?
C20 C21 1.383(3) . ?
C20 H19 0.9500 . ?
C21 C22 1.412(3) . ?
C21 C27 1.537(3) . ?
C22 H20 0.9500 . ?
C23 C26 1.527(4) . ?
C23 C25 1.532(4) . ?
C23 C24 1.532(5) . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C26 H27 0.9800 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C27 C30 1.530(4) . ?
C27 C28 1.532(3) . ?
C27 C29 1.537(4) . ?
C28 H30 0.9800 . ?
C28 H31 0.9800 . ?
C28 H32 0.9800 . ?
C29 H33 0.9800 . ?
C29 H34 0.9800 . ?
C29 H35 0.9800 . ?
C30 H36 0.9800 . ?
C30 H37 0.9800 . ?
C30 H38 0.9800 . ?
C31 C36 1.393(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.384(3) . ?
C32 H39 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C37 1.535(3) . ?
C34 C35 1.390(3) . ?
C34 H40 0.9500 . ?
C35 C36 1.405(3) . ?
C35 C41 1.538(3) . ?
C36 H41 0.9500 . ?
C37 C38 1.530(3) . ?
C37 C39 1.535(3) . ?
C37 C40 1.537(3) . ?
C38 H42 0.9800 . ?
C38 H43 0.9800 . ?
C38 H44 0.9800 . ?
C39 H45 0.9800 . ?
C39 H46 0.9800 . ?
C39 H47 0.9800 . ?
C40 H48 0.9800 . ?
C40 H49 0.9800 . ?
C40 H50 0.9800 . ?
C41 C42 1.527(3) . ?
C41 C43 1.531(3) . ?
C41 C44 1.537(3) . ?
C42 H51 0.9800 . ?
C42 H52 0.9800 . ?
C42 H53 0.9800 . ?
C43 H54 0.9800 . ?
C43 H55 0.9800 . ?
C43 H56 0.9800 . ?
C44 H57 0.9800 . ?
C44 H58 0.9800 . ?
C44 H59 0.9800 . ?
C45 C46 1.452(3) . ?
C45 C49 1.455(3) . ?
C45 Fe2 2.0855(18) . ?
C46 C47 1.433(3) . ?
C46 C55 1.495(3) . ?
C46 Fe2 2.0593(19) . ?
C47 C48 1.415(3) . ?
C47 Fe2 2.030(2) . ?
C47 H60 0.9500 . ?
C48 C49 1.428(3) . ?
C48 Fe2 2.034(2) . ?
C48 H61 0.9500 . ?
C49 C72 1.486(3) . ?
C49 Fe2 2.0403(18) . ?
Fe2 C51 2.034(2) . ?
Fe2 C50 2.044(2) . ?
Fe2 C52 2.045(2) . ?
Fe2 C53 2.048(2) . ?
Fe2 C54 2.051(2) . ?
C50 C54 1.398(4) . ?
C50 C51 1.405(4) . ?
C50 H62 0.9500 . ?
C51 C52 1.423(4) . ?
C51 H63 0.9500 . ?
C52 C53 1.402(4) . ?
C52 H64 0.9500 . ?
C53 C54 1.399(4) . ?
C53 H65 0.9500 . ?
C54 H66 0.9500 . ?
C55 C60 1.386(3) . ?
C55 C56 1.400(3) . ?
C56 C57 1.394(3) . ?
C56 H67 0.9500 . ?
C57 C58 1.391(4) . ?
C57 C61 1.537(3) . ?
C58 C59 1.391(4) . ?
C58 H68 0.9500 . ?
C59 C60 1.408(3) . ?
C59 C65 1.529(4) . ?
C60 H69 0.9500 . ?
C61 C63 1.515(5) . ?
C61 C64 1.526(4) . ?
C61 C62 1.532(4) . ?
C62 H70 0.9800 . ?
C62 H71 0.9800 . ?
C62 H72 0.9800 . ?
C63 H73 0.9800 . ?
C63 H74 0.9800 . ?
C63 H75 0.9800 . ?
C64 H76 0.9800 . ?
C64 H77 0.9800 . ?
C64 H78 0.9800 . ?
C65 C70 1.406(9) . ?
C65 C68 1.423(5) . ?
C65 C66 1.554(4) . ?
C65 C67 1.584(5) . ?
C65 C71 1.627(8) . ?
C65 C69 1.729(10) . ?
C66 H79 0.9800 . ?
C66 H80 0.9800 . ?
C66 H81 0.9800 . ?
C67 H82 0.9800 . ?
C67 H83 0.9800 . ?
C67 H84 0.9800 . ?
C68 H85 0.9800 . ?
C68 H86 0.9800 . ?
C68 H87 0.9800 . ?
C69 H88 0.9800 . ?
C69 H89 0.9800 . ?
C69 H90 0.9800 . ?
C70 H91 0.9800 . ?
C70 H92 0.9800 . ?
C70 H93 0.9800 . ?
C71 H94 0.9800 . ?
C71 H95 0.9800 . ?
C71 H96 0.9800 . ?
C72 C77 1.387(3) . ?
C72 C73 1.395(3) . ?
C73 C74 1.400(3) . ?
C73 H97 0.9500 . ?
C74 C75 1.385(4) . ?
C74 C78 1.531(4) . ?
C75 C76 1.400(4) . ?
C75 H98 0.9500 . ?
C76 C77 1.396(3) . ?
C76 C82 1.525(4) . ?
C77 H99 0.9500 . ?
C78 C79 1.513(4) . ?
C78 C80 1.540(4) . ?
C78 C81 1.545(4) . ?
C79 H100 0.9800 . ?
C79 H101 0.9800 . ?
C79 H102 0.9800 . ?
C80 H103 0.9800 . ?
C80 H104 0.9800 . ?
C80 H105 0.9800 . ?
C81 H106 0.9800 . ?
C81 H107 0.9800 . ?
C81 H108 0.9800 . ?
C82 C88 1.284(7) . ?
C82 C83 1.310(7) . ?
C82 C84 1.587(5) . ?
C82 C85 1.679(6) . ?
C82 C86 1.737(8) . ?
C82 C87 1.775(8) . ?
C83 H109 0.9800 . ?
C83 H110 0.9800 . ?
C83 H111 0.9800 . ?
C84 H112 0.9800 . ?
C84 H113 0.9800 . ?
C84 H114 0.9800 . ?
C85 H115 0.9800 . ?
C85 H116 0.9800 . ?
C85 H117 0.9800 . ?
C86 H118 0.9800 . ?
C86 H119 0.9800 . ?
C86 H120 0.9800 . ?
C87 H121 0.9800 . ?
C87 H122 0.9800 . ?
C87 H123 0.9800 . ?
C88 H124 0.9800 . ?
C88 H125 0.9800 . ?
C88 H126 0.9800 . ?
C89 C94 1.351(5) . ?
C89 C90 1.354(5) . ?
C89 H127 0.9500 . ?
C90 C91 1.383(5) . ?
C90 H128 0.9500 . ?
C91 C92 1.359(5) . ?
C91 H129 0.9500 . ?
C92 C93 1.343(5) . ?
C92 H130 0.9500 . ?
C93 C94 1.376(5) . ?
C93 H131 0.9500 . ?
C94 H132 0.9500 . ?
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
Sn1 C1 C2 C3 -62.8(2) . . . . ?
Sn1 C1 C2 C5 114.95(17) . . . . ?
C5 C2 C3 C6 2.7(4) . . . . ?
C1 C2 C3 C6 -179.9(2) . . . . ?
C5 C2 C3 C4 -171.3(2) . . . . ?
C1 C2 C3 C4 6.1(3) . . . . ?
C2 C3 C4 S1 72.0(3) . . . . ?
C6 C3 C4 S1 -102.8(2) . . . . ?
Sn1 S1 C4 C3 -62.75(17) . . . . ?
C11 C7 C8 C9 -0.8(2) . . . . ?
Fe1 C7 C8 C9 -59.36(13) . . . . ?
Sn1 C7 C8 C9 176.90(13) . . . . ?
C11 C7 C8 C17 174.77(19) . . . . ?
Fe1 C7 C8 C17 116.2(2) . . . . ?
Sn1 C7 C8 C17 -7.5(3) . . . . ?
C11 C7 C8 Fe1 58.55(12) . . . . ?
Sn1 C7 C8 Fe1 -123.74(14) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C17 C8 C9 C10 -175.14(17) . . . . ?
Fe1 C8 C9 C10 -59.00(13) . . . . ?
C7 C8 C9 Fe1 59.96(12) . . . . ?
C17 C8 C9 Fe1 -116.14(17) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
Fe1 C9 C10 C11 -59.65(13) . . . . ?
C8 C9 C10 Fe1 58.91(13) . . . . ?
C9 C10 C11 C7 0.2(2) . . . . ?
Fe1 C10 C11 C7 -59.00(13) . . . . ?
C9 C10 C11 C31 178.94(17) . . . . ?
Fe1 C10 C11 C31 119.71(17) . . . . ?
C9 C10 C11 Fe1 59.23(13) . . . . ?
C8 C7 C11 C10 0.4(2) . . . . ?
Fe1 C7 C11 C10 58.54(13) . . . . ?
Sn1 C7 C11 C10 -177.39(13) . . . . ?
C8 C7 C11 C31 -178.23(18) . . . . ?
Fe1 C7 C11 C31 -120.1(2) . . . . ?
Sn1 C7 C11 C31 4.0(3) . . . . ?
C8 C7 C11 Fe1 -58.17(12) . . . . ?
Sn1 C7 C11 Fe1 124.07(13) . . . . ?
C16 C12 C13 C14 -0.4(2) . . . . ?
Fe1 C12 C13 C14 59.19(15) . . . . ?
C16 C12 C13 Fe1 -59.57(15) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
Fe1 C13 C14 C15 59.77(15) . . . . ?
C12 C13 C14 Fe1 -59.29(15) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
Fe1 C14 C15 C16 59.32(15) . . . . ?
C13 C14 C15 Fe1 -59.70(15) . . . . ?
C14 C15 C16 C12 0.1(2) . . . . ?
Fe1 C15 C16 C12 59.23(14) . . . . ?
C14 C15 C16 Fe1 -59.08(15) . . . . ?
C13 C12 C16 C15 0.1(2) . . . . ?
Fe1 C12 C16 C15 -59.33(15) . . . . ?
C13 C12 C16 Fe1 59.47(15) . . . . ?
C9 C8 C17 C22 -146.1(2) . . . . ?
C7 C8 C17 C22 38.9(3) . . . . ?
Fe1 C8 C17 C22 130.00(18) . . . . ?
C9 C8 C17 C18 32.0(3) . . . . ?
C7 C8 C17 C18 -143.0(2) . . . . ?
Fe1 C8 C17 C18 -51.9(2) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C8 C17 C18 C19 -178.58(19) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C23 179.7(2) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C23 C19 C20 C21 -179.5(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C19 C20 C21 C27 177.2(2) . . . . ?
C18 C17 C22 C21 -0.7(3) . . . . ?
C8 C17 C22 C21 177.46(18) . . . . ?
C20 C21 C22 C17 0.9(3) . . . . ?
C27 C21 C22 C17 -176.54(19) . . . . ?
C18 C19 C23 C26 133.6(3) . . . . ?
C20 C19 C23 C26 -47.7(3) . . . . ?
C18 C19 C23 C25 -107.7(3) . . . . ?
C20 C19 C23 C25 70.9(3) . . . . ?
C18 C19 C23 C24 13.6(4) . . . . ?
C20 C19 C23 C24 -167.8(3) . . . . ?
C20 C21 C27 C30 131.1(2) . . . . ?
C22 C21 C27 C30 -51.6(3) . . . . ?
C20 C21 C27 C28 9.8(3) . . . . ?
C22 C21 C27 C28 -172.8(2) . . . . ?
C20 C21 C27 C29 -109.6(2) . . . . ?
C22 C21 C27 C29 67.8(3) . . . . ?
C10 C11 C31 C36 133.3(2) . . . . ?
C7 C11 C31 C36 -48.2(3) . . . . ?
Fe1 C11 C31 C36 -140.35(17) . . . . ?
C10 C11 C31 C32 -44.3(3) . . . . ?
C7 C11 C31 C32 134.1(2) . . . . ?
Fe1 C11 C31 C32 42.0(2) . . . . ?
C36 C31 C32 C33 2.5(3) . . . . ?
C11 C31 C32 C33 -179.69(18) . . . . ?
C31 C32 C33 C34 -2.6(3) . . . . ?
C31 C32 C33 C37 175.91(19) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C37 C33 C34 C35 -177.9(2) . . . . ?
C33 C34 C35 C36 1.4(3) . . . . ?
C33 C34 C35 C41 -178.2(2) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C11 C31 C36 C35 -178.14(18) . . . . ?
C34 C35 C36 C31 -1.4(3) . . . . ?
C41 C35 C36 C31 178.14(19) . . . . ?
C32 C33 C37 C38 -0.3(3) . . . . ?
C34 C33 C37 C38 178.1(2) . . . . ?
C32 C33 C37 C39 120.4(2) . . . . ?
C34 C33 C37 C39 -61.1(3) . . . . ?
C32 C33 C37 C40 -120.1(2) . . . . ?
C34 C33 C37 C40 58.3(3) . . . . ?
C34 C35 C41 C42 122.5(2) . . . . ?
C36 C35 C41 C42 -57.0(3) . . . . ?
C34 C35 C41 C43 2.1(3) . . . . ?
C36 C35 C41 C43 -177.4(2) . . . . ?
C34 C35 C41 C44 -118.2(2) . . . . ?
C36 C35 C41 C44 62.2(3) . . . . ?
C49 C45 C46 C47 -1.1(2) . . . . ?
Fe2 C45 C46 C47 -58.40(13) . . . . ?
Sn1 C45 C46 C47 149.12(14) . . . . ?
C49 C45 C46 C55 -176.95(19) . . . . ?
Fe2 C45 C46 C55 125.8(2) . . . . ?
Sn1 C45 C46 C55 -26.7(3) . . . . ?
C49 C45 C46 Fe2 57.26(12) . . . . ?
Sn1 C45 C46 Fe2 -152.48(14) . . . . ?
C45 C46 C47 C48 0.4(2) . . . . ?
C55 C46 C47 C48 176.58(18) . . . . ?
Fe2 C46 C47 C48 -59.29(14) . . . . ?
C45 C46 C47 Fe2 59.68(13) . . . . ?
C55 C46 C47 Fe2 -124.14(18) . . . . ?
C46 C47 C48 C49 0.5(2) . . . . ?
Fe2 C47 C48 C49 -59.26(14) . . . . ?
C46 C47 C48 Fe2 59.79(14) . . . . ?
C47 C48 C49 C45 -1.2(2) . . . . ?
Fe2 C48 C49 C45 -60.36(13) . . . . ?
C47 C48 C49 C72 -179.43(18) . . . . ?
Fe2 C48 C49 C72 121.46(19) . . . . ?
C47 C48 C49 Fe2 59.11(14) . . . . ?
C46 C45 C49 C48 1.5(2) . . . . ?
Fe2 C45 C49 C48 59.26(13) . . . . ?
Sn1 C45 C49 C48 -151.56(13) . . . . ?
C46 C45 C49 C72 179.65(18) . . . . ?
Fe2 C45 C49 C72 -122.56(19) . . . . ?
Sn1 C45 C49 C72 26.6(2) . . . . ?
C46 C45 C49 Fe2 -57.79(12) . . . . ?
Sn1 C45 C49 Fe2 149.18(12) . . . . ?
C54 C50 C51 C52 0.5(3) . . . . ?
Fe2 C50 C51 C52 60.33(17) . . . . ?
C54 C50 C51 Fe2 -59.81(17) . . . . ?
C50 C51 C52 C53 -0.5(3) . . . . ?
Fe2 C51 C52 C53 60.00(17) . . . . ?
C50 C51 C52 Fe2 -60.47(16) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
Fe2 C52 C53 C54 59.66(17) . . . . ?
C51 C52 C53 Fe2 -59.40(16) . . . . ?
C51 C50 C54 C53 -0.4(3) . . . . ?
Fe2 C50 C54 C53 -59.63(17) . . . . ?
C51 C50 C54 Fe2 59.27(17) . . . . ?
C52 C53 C54 C50 0.1(3) . . . . ?
Fe2 C53 C54 C50 59.53(17) . . . . ?
C52 C53 C54 Fe2 -59.47(17) . . . . ?
C47 C46 C55 C60 124.4(2) . . . . ?
C45 C46 C55 C60 -60.3(3) . . . . ?
Fe2 C46 C55 C60 36.7(3) . . . . ?
C47 C46 C55 C56 -51.7(3) . . . . ?
C45 C46 C55 C56 123.6(2) . . . . ?
Fe2 C46 C55 C56 -139.39(17) . . . . ?
C60 C55 C56 C57 1.6(3) . . . . ?
C46 C55 C56 C57 177.82(19) . . . . ?
C55 C56 C57 C58 -2.4(3) . . . . ?
C55 C56 C57 C61 177.9(2) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C61 C57 C58 C59 179.6(2) . . . . ?
C57 C58 C59 C60 3.2(3) . . . . ?
C57 C58 C59 C65 -173.2(2) . . . . ?
C56 C55 C60 C59 1.7(3) . . . . ?
C46 C55 C60 C59 -174.24(19) . . . . ?
C58 C59 C60 C55 -4.0(3) . . . . ?
C65 C59 C60 C55 172.2(2) . . . . ?
C58 C57 C61 C63 -170.4(3) . . . . ?
C56 C57 C61 C63 9.2(4) . . . . ?
C58 C57 C61 C64 -48.2(4) . . . . ?
C56 C57 C61 C64 131.4(3) . . . . ?
C58 C57 C61 C62 69.4(3) . . . . ?
C56 C57 C61 C62 -111.0(3) . . . . ?
C58 C59 C65 C70 7.7(9) . . . . ?
C60 C59 C65 C70 -168.5(8) . . . . ?
C58 C59 C65 C68 -178.4(3) . . . . ?
C60 C59 C65 C68 5.4(4) . . . . ?
C58 C59 C65 C66 57.1(3) . . . . ?
C60 C59 C65 C66 -119.1(3) . . . . ?
C58 C59 C65 C67 -54.8(3) . . . . ?
C60 C59 C65 C67 129.1(3) . . . . ?
C58 C59 C65 C71 -126.4(4) . . . . ?
C60 C59 C65 C71 57.4(4) . . . . ?
C58 C59 C65 C69 129.9(4) . . . . ?
C60 C59 C65 C69 -46.3(4) . . . . ?
C48 C49 C72 C77 53.2(3) . . . . ?
C45 C49 C72 C77 -124.7(2) . . . . ?
Fe2 C49 C72 C77 143.09(17) . . . . ?
C48 C49 C72 C73 -126.4(2) . . . . ?
C45 C49 C72 C73 55.7(3) . . . . ?
Fe2 C49 C72 C73 -36.5(3) . . . . ?
C77 C72 C73 C74 -1.4(3) . . . . ?
C49 C72 C73 C74 178.21(19) . . . . ?
C72 C73 C74 C75 2.1(3) . . . . ?
C72 C73 C74 C78 -176.8(2) . . . . ?
C73 C74 C75 C76 -0.9(4) . . . . ?
C78 C74 C75 C76 178.0(2) . . . . ?
C74 C75 C76 C77 -0.9(4) . . . . ?
C74 C75 C76 C82 178.3(2) . . . . ?
C73 C72 C77 C76 -0.5(3) . . . . ?
C49 C72 C77 C76 179.84(19) . . . . ?
C75 C76 C77 C72 1.6(3) . . . . ?
C82 C76 C77 C72 -177.5(2) . . . . ?
C75 C74 C78 C79 -178.5(3) . . . . ?
C73 C74 C78 C79 0.4(4) . . . . ?
C75 C74 C78 C80 60.8(3) . . . . ?
C73 C74 C78 C80 -120.3(3) . . . . ?
C75 C74 C78 C81 -58.7(3) . . . . ?
C73 C74 C78 C81 120.2(3) . . . . ?
C77 C76 C82 C88 -176.9(5) . . . . ?
C75 C76 C82 C88 4.0(6) . . . . ?
C77 C76 C82 C83 -6.9(6) . . . . ?
C75 C76 C82 C83 174.0(5) . . . . ?
C77 C76 C82 C84 126.7(3) . . . . ?
C75 C76 C82 C84 -52.5(4) . . . . ?
C77 C76 C82 C85 -129.2(3) . . . . ?
C75 C76 C82 C85 51.6(4) . . . . ?
C77 C76 C82 C86 -39.6(5) . . . . ?
C75 C76 C82 C86 141.2(4) . . . . ?
C77 C76 C82 C87 56.3(4) . . . . ?
C75 C76 C82 C87 -122.8(4) . . . . ?
C94 C89 C90 C91 -0.4(5) . . . . ?
C89 C90 C91 C92 -0.8(6) . . . . ?
C90 C91 C92 C93 2.9(6) . . . . ?
C91 C92 C93 C94 -3.9(6) . . . . ?
C90 C89 C94 C93 -0.6(5) . . . . ?
C92 C93 C94 C89 2.7(6) . . . . ?
