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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/1/57/50/1575059.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_1575059
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         '2(C76H98Fe2SeSn), C6H6'
_chemical_formula_sum            'C158 H202 Fe4 Se2 Sn2'
_chemical_formula_weight         2719.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 113.369(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3954(3)
_cell_length_b                   35.2095(5)
_cell_length_c                   21.6237(3)
_cell_measurement_reflns_used    132997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9010
_cell_measurement_theta_min      1.8350
_cell_volume                     13555.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(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  0.0556
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            225838
_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         27.485
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5688
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1600
_refine_ls_number_reflns         31060
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+22.5836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26324
_reflns_number_total             31060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifsrev.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575059
_shelx_shelxl_version_number     2019/3
_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   0.875
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.84327(2) 0.38613(2) 0.27284(2) 0.01972(4) Uani 1 1 d . . . . .
Se1 Se 0.72629(2) 0.35670(2) 0.21843(2) 0.03897(8) Uani 1 1 d . . . . .
C1 C 0.85146(13) 0.44296(7) 0.30536(12) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.89349(13) 0.44838(7) 0.37626(12) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.89770(14) 0.48779(8) 0.38960(13) 0.0219(5) Uani 1 1 d . . . . .
H119 H 0.922217 0.499362 0.432490 0.026 Uiso 1 1 calc R U . . .
C4 C 0.85915(14) 0.50698(8) 0.32813(13) 0.0225(5) Uani 1 1 d . . . . .
H120 H 0.853887 0.533746 0.322842 0.027 Uiso 1 1 calc R U . . .
C5 C 0.82931(14) 0.47973(7) 0.27513(12) 0.0190(5) Uani 1 1 d . . . . .
Fe1 Fe 0.78810(2) 0.47075(2) 0.34622(2) 0.02085(8) Uani 1 1 d . . . . .
C6 C 0.73169(17) 0.49281(10) 0.39951(16) 0.0355(7) Uani 1 1 d . . . . .
H223 H 0.750345 0.511121 0.434513 0.043 Uiso 1 1 calc R U . . .
C7 C 0.69290(16) 0.50068(10) 0.32955(16) 0.0370(7) Uani 1 1 d . . . . .
H121 H 0.681081 0.525099 0.309394 0.044 Uiso 1 1 calc R U . . .
C8 C 0.67531(15) 0.46544(11) 0.29575(15) 0.0367(8) Uani 1 1 d . . . . .
H122 H 0.649415 0.462051 0.248527 0.044 Uiso 1 1 calc R U . . .
C9 C 0.70230(16) 0.43640(10) 0.34330(16) 0.0349(7) Uani 1 1 d . . . . .
H123 H 0.697828 0.409926 0.334110 0.042 Uiso 1 1 calc R U . . .
C10 C 0.73748(16) 0.45338(10) 0.40759(15) 0.0342(7) Uani 1 1 d . . . . .
H124 H 0.760988 0.440245 0.449091 0.041 Uiso 1 1 calc R U . . .
C11 C 0.77923(14) 0.49006(7) 0.20549(12) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.77604(15) 0.52770(8) 0.18464(13) 0.0234(5) Uani 1 1 d . . . . .
H125 H 0.809809 0.545681 0.213977 0.028 Uiso 1 1 calc R U . . .
C13 C 0.72508(16) 0.53952(8) 0.12248(14) 0.0270(6) Uani 1 1 d . . . . .
C14 C 0.67802(16) 0.51232(8) 0.07978(14) 0.0282(6) Uani 1 1 d . . . . .
H126 H 0.642728 0.520048 0.036777 0.034 Uiso 1 1 calc R U . . .
C15 C 0.68061(15) 0.47453(8) 0.09749(13) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.73165(14) 0.46385(8) 0.16148(13) 0.0218(5) Uani 1 1 d . . . . .
H127 H 0.733738 0.438066 0.175048 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7177(2) 0.58086(9) 0.10021(17) 0.0393(7) Uani 1 1 d . . . . .
C18 C 0.7258(2) 0.58360(10) 0.03160(18) 0.0497(9) Uani 1 1 d . . . . .
H148 H 0.775764 0.574636 0.037121 0.075 Uiso 1 1 calc R U . . .
H149 H 0.719486 0.610073 0.016348 0.075 Uiso 1 1 calc R U . . .
H150 H 0.687366 0.567827 -0.001862 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6417(3) 0.59552(12) 0.0922(3) 0.0726(14) Uani 1 1 d . . . . .
H151 H 0.602463 0.579734 0.059588 0.109 Uiso 1 1 calc R U . . .
H152 H 0.635942 0.621821 0.076100 0.109 Uiso 1 1 calc R U . . .
H153 H 0.637259 0.594568 0.135787 0.109 Uiso 1 1 calc R U . . .
C20 C 0.7779(2) 0.60608(9) 0.14905(19) 0.0456(9) Uani 1 1 d . . . . .
H154 H 0.773148 0.606321 0.192493 0.068 Uiso 1 1 calc R U . . .
H155 H 0.772120 0.631973 0.131038 0.068 Uiso 1 1 calc R U . . .
H156 H 0.827531 0.596291 0.155225 0.068 Uiso 1 1 calc R U . . .
C21 C 0.62945(17) 0.44471(9) 0.05051(14) 0.0327(7) Uani 1 1 d . . . . .
C22 C 0.5816(2) 0.46081(12) -0.01856(17) 0.0537(10) Uani 1 1 d . . . . .
H157 H 0.549303 0.481015 -0.013765 0.081 Uiso 1 1 calc R U . . .
H158 H 0.550335 0.440585 -0.047201 0.081 Uiso 1 1 calc R U . . .
H159 H 0.614290 0.471207 -0.039213 0.081 Uiso 1 1 calc R U . . .
C23 C 0.57686(17) 0.42920(10) 0.08135(16) 0.0378(7) Uani 1 1 d . . . . .
H160 H 0.606377 0.416498 0.124033 0.057 Uiso 1 1 calc R U . . .
H161 H 0.542043 0.410957 0.050254 0.057 Uiso 1 1 calc R U . . .
H162 H 0.548352 0.450160 0.089586 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6772(2) 0.41230(11) 0.04187(17) 0.0453(8) Uani 1 1 d . . . . .
H163 H 0.713389 0.422438 0.024802 0.068 Uiso 1 1 calc R U . . .
H164 H 0.644682 0.393715 0.009812 0.068 Uiso 1 1 calc R U . . .
H165 H 0.704316 0.399958 0.085461 0.068 Uiso 1 1 calc R U . . .
C25 C 0.92426(14) 0.41690(7) 0.42409(12) 0.0205(5) Uani 1 1 d . . . . .
C26 C 0.87700(15) 0.38770(8) 0.42652(13) 0.0230(5) Uani 1 1 d . . . . .
H217 H 0.825236 0.388670 0.397573 0.028 Uiso 1 1 calc R U . . .
C27 C 0.90369(15) 0.35724(8) 0.47018(13) 0.0242(5) Uani 1 1 d . . . . .
C28 C 0.97992(15) 0.35580(8) 0.50918(13) 0.0255(6) Uani 1 1 d . . . . .
H218 H 0.999338 0.334761 0.538471 0.031 Uiso 1 1 calc R U . . .
C29 C 1.02931(14) 0.38397(8) 0.50720(13) 0.0230(5) Uani 1 1 d . . . . .
C30 C 1.00021(14) 0.41479(7) 0.46486(13) 0.0210(5) Uani 1 1 d . . . . .
H219 H 1.032748 0.434709 0.463784 0.025 Uiso 1 1 calc R U . . .
C31 C 0.85080(16) 0.32755(8) 0.47899(13) 0.0271(6) Uani 1 1 d . . . . .
C32 C 0.77142(18) 0.33107(11) 0.42490(16) 0.0424(8) Uani 1 1 d . . . . .
H202 H 0.772890 0.328644 0.380293 0.064 Uiso 1 1 calc R U . . .
H203 H 0.750554 0.355888 0.428658 0.064 Uiso 1 1 calc R U . . .
H204 H 0.739811 0.310921 0.430995 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8794(2) 0.28796(10) 0.4770(2) 0.0486(9) Uani 1 1 d . . . . .
H205 H 0.927565 0.284363 0.515299 0.073 Uiso 1 1 calc R U . . .
H206 H 0.886407 0.284405 0.434862 0.073 Uiso 1 1 calc R U . . .
H207 H 0.842992 0.269385 0.479426 0.073 Uiso 1 1 calc R U . . .
C34 C 0.84626(19) 0.33506(11) 0.54667(16) 0.0402(8) Uani 1 1 d . . . . .
H208 H 0.810772 0.317234 0.552953 0.060 Uiso 1 1 calc R U . . .
H209 H 0.829076 0.361139 0.547665 0.060 Uiso 1 1 calc R U . . .
H210 H 0.896024 0.331636 0.582927 0.060 Uiso 1 1 calc R U . . .
C35 C 1.11298(16) 0.37994(9) 0.55066(15) 0.0302(4) Uani 1 1 d . U . . .
C36 C 1.1404(9) 0.3368(5) 0.5727(9) 0.0316(7) Uani 0.181(3) 1 d . U P A 2
H1 H 1.118246 0.319990 0.533645 0.047 Uiso 0.181(3) 1 calc R U P A 2
H2 H 1.195292 0.335569 0.589507 0.047 Uiso 0.181(3) 1 calc R U P A 2
H3 H 1.124288 0.328748 0.608245 0.047 Uiso 0.181(3) 1 calc R U P A 2
C37 C 1.1386(9) 0.4057(5) 0.5983(8) 0.0305(6) Uani 0.181(3) 1 d . U P A 2
H4 H 1.192350 0.401595 0.624324 0.046 Uiso 0.181(3) 1 calc R U P A 2
H5 H 1.130646 0.431046 0.577950 0.046 Uiso 0.181(3) 1 calc R U P A 2
H6 H 1.111741 0.403668 0.628212 0.046 Uiso 0.181(3) 1 calc R U P A 2
C38 C 1.1547(9) 0.3844(5) 0.4949(8) 0.0310(9) Uani 0.181(3) 1 d . U P A 2
H7 H 1.134950 0.364940 0.459798 0.047 Uiso 0.181(3) 1 calc R U P A 2
H8 H 1.144145 0.409634 0.474198 0.047 Uiso 0.181(3) 1 calc R U P A 2
H9 H 1.209150 0.381102 0.518635 0.047 Uiso 0.181(3) 1 calc R U P A 2
C39 C 1.1409(2) 0.34369(11) 0.5342(2) 0.0324(6) Uani 0.819(3) 1 d . U P A 1
H10 H 1.194670 0.341083 0.562094 0.049 Uiso 0.819(3) 1 calc R U P A 1
H11 H 1.113605 0.322405 0.543105 0.049 Uiso 0.819(3) 1 calc R U P A 1
H12 H 1.132920 0.343645 0.486508 0.049 Uiso 0.819(3) 1 calc R U P A 1
C40 C 1.12443(19) 0.37931(11) 0.62631(18) 0.0299(5) Uani 0.819(3) 1 d . U P A 1
H13 H 1.106101 0.403175 0.637575 0.045 Uiso 0.819(3) 1 calc R U P A 1
H14 H 1.096400 0.357988 0.634120 0.045 Uiso 0.819(3) 1 calc R U P A 1
H15 H 1.177968 0.376370 0.654729 0.045 Uiso 0.819(3) 1 calc R U P A 1
C41 C 1.15891(19) 0.41347(11) 0.54312(19) 0.0311(5) Uani 0.819(3) 1 d . U P A 1
H16 H 1.139545 0.437073 0.554210 0.047 Uiso 0.819(3) 1 calc R U P A 1
H17 H 1.211633 0.410186 0.573733 0.047 Uiso 0.819(3) 1 calc R U P A 1
H18 H 1.155029 0.414696 0.496576 0.047 Uiso 0.819(3) 1 calc R U P A 1
C42 C 0.95041(14) 0.36450(7) 0.29166(12) 0.0170(5) Uani 1 1 d . . . . .
C43 C 0.98226(14) 0.32700(7) 0.30967(12) 0.0184(5) Uani 1 1 d . . . . .
C44 C 1.05585(14) 0.32852(7) 0.31071(12) 0.0196(5) Uani 1 1 d . . . . .
H128 H 1.090198 0.307897 0.321496 0.024 Uiso 1 1 calc R U . . .
C45 C 1.07000(14) 0.36532(7) 0.29328(12) 0.0187(5) Uani 1 1 d . . . . .
H129 H 1.115075 0.373494 0.289944 0.022 Uiso 1 1 calc R U . . .
C46 C 1.00611(14) 0.38810(7) 0.28155(11) 0.0161(5) Uani 1 1 d . . . . .
C47 C 0.95099(15) 0.29203(7) 0.32647(12) 0.0212(5) Uani 1 1 d . . . . .
C48 C 0.87732(16) 0.28010(8) 0.29128(13) 0.0260(6) Uani 1 1 d . . . . .
H211 H 0.843690 0.295833 0.256793 0.031 Uiso 1 1 calc R U . . .
C49 C 0.85193(17) 0.24569(8) 0.30551(14) 0.0310(6) Uani 1 1 d . . . . .
C50 C 0.90239(17) 0.22377(8) 0.35731(14) 0.0302(6) Uani 1 1 d . . . . .
H212 H 0.885698 0.200190 0.367713 0.036 Uiso 1 1 calc R U . . .
C51 C 0.97578(17) 0.23482(8) 0.39428(13) 0.0258(6) Uani 1 1 d . . . . .
C52 C 0.99926(15) 0.26905(7) 0.37791(13) 0.0227(5) Uani 1 1 d . . . . .
H213 H 1.049567 0.277104 0.402340 0.027 Uiso 1 1 calc R U . . .
C53 C 0.77010(19) 0.23299(10) 0.26659(17) 0.0438(6) Uani 1 1 d . U . . .
C54 C 0.7168(3) 0.25727(15) 0.2924(2) 0.0430(7) Uani 0.718(5) 1 d . U P B 1
H19 H 0.731615 0.253007 0.340813 0.065 Uiso 0.718(5) 1 calc R U P B 1
H20 H 0.721605 0.284311 0.284230 0.065 Uiso 0.718(5) 1 calc R U P B 1
H21 H 0.664482 0.249312 0.268085 0.065 Uiso 0.718(5) 1 calc R U P B 1
C55 C 0.7427(6) 0.2416(2) 0.1942(5) 0.0426(7) Uani 0.718(5) 1 d . U P B 1
H22 H 0.754047 0.268130 0.188109 0.064 Uiso 0.718(5) 1 calc R U P B 1
H23 H 0.767440 0.224858 0.173099 0.064 Uiso 0.718(5) 1 calc R U P B 1
H24 H 0.688235 0.237605 0.173085 0.064 Uiso 0.718(5) 1 calc R U P B 1
C56 C 0.7859(7) 0.1858(4) 0.2470(7) 0.0469(10) Uani 0.282(5) 1 d . U P B 2
H25 H 0.813323 0.186234 0.217469 0.070 Uiso 0.282(5) 1 calc R U P B 2
H26 H 0.815639 0.172248 0.288685 0.070 Uiso 0.282(5) 1 calc R U P B 2
H27 H 0.737661 0.172958 0.224150 0.070 Uiso 0.282(5) 1 calc R U P B 2
C57 C 0.7444(16) 0.2480(6) 0.1924(14) 0.0429(8) Uani 0.282(5) 1 d . U P B 2
H28 H 0.786351 0.246135 0.178073 0.064 Uiso 0.282(5) 1 calc R U P B 2
H29 H 0.702263 0.232668 0.162394 0.064 Uiso 0.282(5) 1 calc R U P B 2
H30 H 0.728690 0.274585 0.190379 0.064 Uiso 0.282(5) 1 calc R U P B 2
C58 C 0.7349(7) 0.2302(4) 0.3045(6) 0.0447(7) Uani 0.282(5) 1 d . U P B 2
H31 H 0.683158 0.222105 0.277980 0.067 Uiso 0.282(5) 1 calc R U P B 2
H32 H 0.759729 0.211483 0.339911 0.067 Uiso 0.282(5) 1 calc R U P B 2
H33 H 0.734360 0.254946 0.325185 0.067 Uiso 0.282(5) 1 calc R U P B 2
C59 C 0.7545(3) 0.19313(14) 0.2791(3) 0.0462(7) Uani 0.718(5) 1 d . U P B 1
H34 H 0.773585 0.188578 0.327764 0.069 Uiso 0.718(5) 1 calc R U P B 1
H35 H 0.700194 0.188615 0.258925 0.069 Uiso 0.718(5) 1 calc R U P B 1
H36 H 0.779400 0.175868 0.258939 0.069 Uiso 0.718(5) 1 calc R U P B 1
C60 C 1.03104(18) 0.20972(8) 0.44989(15) 0.0308(6) Uani 1 1 d . . . . .
C61 C 1.0828(2) 0.18969(10) 0.42200(18) 0.0427(8) Uani 1 1 d . . . . .
H166 H 1.119198 0.174013 0.457391 0.064 Uiso 1 1 calc R U . . .
H167 H 1.109532 0.208721 0.406834 0.064 Uiso 1 1 calc R U . . .
H168 H 1.052726 0.173536 0.383931 0.064 Uiso 1 1 calc R U . . .
C62 C 1.0792(2) 0.23340(9) 0.51083(15) 0.0399(8) Uani 1 1 d . . . . .
H169 H 1.046715 0.246765 0.528669 0.060 Uiso 1 1 calc R U . . .
H170 H 1.108236 0.251945 0.497263 0.060 Uiso 1 1 calc R U . . .
H171 H 1.113618 0.216698 0.545694 0.060 Uiso 1 1 calc R U . . .
C63 C 0.9913(2) 0.17980(10) 0.47431(18) 0.0477(9) Uani 1 1 d . . . . .
H172 H 1.028417 0.165378 0.511340 0.072 Uiso 1 1 calc R U . . .
H173 H 0.963690 0.162518 0.437172 0.072 Uiso 1 1 calc R U . . .
H174 H 0.956053 0.192193 0.490159 0.072 Uiso 1 1 calc R U . . .
C64 C 1.00288(13) 0.42934(7) 0.26671(12) 0.0155(4) Uani 1 1 d . . . . .
C65 C 1.03976(13) 0.45455(7) 0.31941(12) 0.0161(5) Uani 1 1 d . . . . .
H130 H 1.063577 0.445092 0.364054 0.019 Uiso 1 1 calc R U . . .
C66 C 1.04219(13) 0.49302(7) 0.30771(12) 0.0168(5) Uani 1 1 d . . . . .
C67 C 1.00675(13) 0.50600(7) 0.24168(12) 0.0181(5) Uani 1 1 d . . . . .
H131 H 1.007839 0.532406 0.233095 0.022 Uiso 1 1 calc R U . . .
C68 C 0.97020(13) 0.48200(7) 0.18840(12) 0.0167(5) Uani 1 1 d . . . . .
C69 C 0.96848(13) 0.44350(7) 0.20208(12) 0.0168(5) Uani 1 1 d . . . . .
H132 H 0.943018 0.426515 0.166078 0.020 Uiso 1 1 calc R U . . .
C70 C 1.08485(14) 0.52135(7) 0.36313(13) 0.0205(5) Uani 1 1 d . . . . .
C71 C 1.11118(18) 0.50383(8) 0.43307(13) 0.0308(6) Uani 1 1 d . . . . .
H175 H 1.067900 0.493513 0.440067 0.046 Uiso 1 1 calc R U . . .
H176 H 1.135654 0.523326 0.467074 0.046 Uiso 1 1 calc R U . . .
H177 H 1.146957 0.483359 0.437103 0.046 Uiso 1 1 calc R U . . .
C72 C 1.15382(16) 0.53533(8) 0.35170(15) 0.0306(6) Uani 1 1 d . . . . .
H178 H 1.184977 0.513547 0.351044 0.046 Uiso 1 1 calc R U . . .
H179 H 1.183127 0.552602 0.388213 0.046 Uiso 1 1 calc R U . . .
H180 H 1.137392 0.548763 0.308538 0.046 Uiso 1 1 calc R U . . .
C73 C 1.03548(16) 0.55553(8) 0.36161(14) 0.0264(6) Uani 1 1 d . . . . .
H181 H 1.018653 0.567869 0.317439 0.040 Uiso 1 1 calc R U . . .
H182 H 1.064467 0.573641 0.396714 0.040 Uiso 1 1 calc R U . . .
H183 H 0.991707 0.546963 0.369708 0.040 Uiso 1 1 calc R U . . .
C74 C 0.93731(14) 0.49596(7) 0.11544(12) 0.0189(5) Uani 1 1 d . . . . .
C75 C 0.93049(17) 0.53911(8) 0.11126(14) 0.0278(6) Uani 1 1 d . . . . .
H184 H 0.906530 0.546857 0.063933 0.042 Uiso 1 1 calc R U . . .
H185 H 0.980624 0.550486 0.131772 0.042 Uiso 1 1 calc R U . . .
H186 H 0.899947 0.547726 0.135387 0.042 Uiso 1 1 calc R U . . .
C76 C 0.85980(15) 0.47908(8) 0.07687(13) 0.0238(5) Uani 1 1 d . . . . .
H187 H 0.863681 0.451357 0.075904 0.036 Uiso 1 1 calc R U . . .
H188 H 0.839350 0.488908 0.030677 0.036 Uiso 1 1 calc R U . . .
H189 H 0.826433 0.486111 0.099179 0.036 Uiso 1 1 calc R U . . .
C77 C 0.98946(15) 0.48360(8) 0.08232(13) 0.0257(6) Uani 1 1 d . . . . .
H190 H 0.993348 0.455838 0.083468 0.039 Uiso 1 1 calc R U . . .
H191 H 1.039323 0.494668 0.106646 0.039 Uiso 1 1 calc R U . . .
H192 H 0.969395 0.492308 0.035427 0.039 Uiso 1 1 calc R U . . .
Sn2 Sn 0.35364(2) 0.31047(2) 0.31239(2) 0.01576(4) Uani 1 1 d . . . . .
Se2 Se 0.22586(2) 0.31766(2) 0.24310(2) 0.02782(7) Uani 1 1 d . . . . .
C78 C 0.44698(13) 0.33358(7) 0.29895(12) 0.0160(5) Uani 1 1 d . . . . .
C79 C 0.46348(14) 0.37117(7) 0.28166(12) 0.0184(5) Uani 1 1 d . . . . .
C80 C 0.53989(14) 0.37113(7) 0.29009(13) 0.0214(5) Uani 1 1 d . . . . .
H133 H 0.566043 0.392288 0.282687 0.026 Uiso 1 1 calc R U . . .
C81 C 0.57094(14) 0.33482(7) 0.31116(13) 0.0201(5) Uani 1 1 d . . . . .
H134 H 0.621084 0.327397 0.320093 0.024 Uiso 1 1 calc R U . . .
C82 C 0.51438(14) 0.31132(7) 0.31671(12) 0.0175(5) Uani 1 1 d . . . . .
Fe2 Fe 0.48053(2) 0.33165(2) 0.22085(2) 0.01761(7) Uani 1 1 d . . . . .
C83 C 0.41145(17) 0.29965(9) 0.14155(14) 0.0317(6) Uani 1 1 d . . . . .
H135 H 0.374087 0.282351 0.142074 0.038 Uiso 1 1 calc R U . . .
C84 C 0.40099(19) 0.33863(10) 0.12634(14) 0.0371(7) Uani 1 1 d . . . . .
H136 H 0.355474 0.352383 0.115019 0.045 Uiso 1 1 calc R U . . .
C85 C 0.4695(2) 0.35340(10) 0.13088(16) 0.0489(10) Uani 1 1 d . . . . .
H137 H 0.478836 0.379052 0.122934 0.059 Uiso 1 1 calc R U . . .
C86 C 0.5224(2) 0.32385(13) 0.14922(17) 0.0481(9) Uani 1 1 d . . . . .
H138 H 0.573677 0.326010 0.155994 0.058 Uiso 1 1 calc R U . . .
C87 C 0.48645(19) 0.29086(9) 0.15574(15) 0.0354(7) Uani 1 1 d . . . . .
H139 H 0.509024 0.266535 0.167768 0.042 Uiso 1 1 calc R U . . .
C88 C 0.41526(14) 0.40484(7) 0.25706(12) 0.0194(5) Uani 1 1 d . . . . .
C89 C 0.33895(14) 0.40239(7) 0.21691(12) 0.0194(5) Uani 1 1 d . . . . .
H140 H 0.315205 0.378226 0.208241 0.023 Uiso 1 1 calc R U . . .
C90 C 0.29684(14) 0.43467(7) 0.18924(12) 0.0195(5) Uani 1 1 d . . . . .
C91 C 0.33316(15) 0.46970(7) 0.20374(13) 0.0230(5) Uani 1 1 d . . . . .
H141 H 0.305024 0.491949 0.184750 0.028 Uiso 1 1 calc R U . . .
C92 C 0.40861(15) 0.47336(7) 0.24471(14) 0.0237(5) Uani 1 1 d . . . . .
C93 C 0.44872(14) 0.44048(7) 0.27094(13) 0.0220(5) Uani 1 1 d . . . . .
H142 H 0.500589 0.442344 0.299231 0.026 Uiso 1 1 calc R U . . .
C94 C 0.21285(14) 0.43196(7) 0.14585(13) 0.0225(5) Uani 1 1 d . . . . .
C95 C 0.17128(16) 0.43158(10) 0.19273(15) 0.0355(7) Uani 1 1 d . . . . .
H37 H 0.188890 0.410123 0.223964 0.053 Uiso 1 1 calc R U . . .
H38 H 0.181004 0.455366 0.218309 0.053 Uiso 1 1 calc R U . . .
H39 H 0.117229 0.428990 0.166033 0.053 Uiso 1 1 calc R U . . .
C96 C 0.19428(17) 0.39554(8) 0.10387(16) 0.0350(7) Uani 1 1 d . . . . .
H40 H 0.210865 0.373499 0.133828 0.053 Uiso 1 1 calc R U . . .
H41 H 0.139927 0.394030 0.077800 0.053 Uiso 1 1 calc R U . . .
H42 H 0.220140 0.395765 0.073062 0.053 Uiso 1 1 calc R U . . .
C97 C 0.18600(15) 0.46518(7) 0.09703(13) 0.0249(6) Uani 1 1 d . . . . .
H43 H 0.212983 0.465208 0.067123 0.037 Uiso 1 1 calc R U . . .
H44 H 0.131987 0.462662 0.070127 0.037 Uiso 1 1 calc R U . . .
H45 H 0.195763 0.489038 0.122402 0.037 Uiso 1 1 calc R U . . .
C98 C 0.44808(16) 0.51188(8) 0.25861(16) 0.0305(6) Uani 1 1 d . . . . .
C99 C 0.3925(2) 0.54435(9) 0.2451(2) 0.0591(12) Uani 1 1 d . . . . .
H193 H 0.361886 0.540572 0.271378 0.089 Uiso 1 1 calc R U . . .
H194 H 0.359796 0.545010 0.197000 0.089 Uiso 1 1 calc R U . . .
H195 H 0.419827 0.568412 0.258134 0.089 Uiso 1 1 calc R U . . .
C100 C 0.4894(2) 0.51594(10) 0.21188(17) 0.0440(8) Uani 1 1 d . . . . .
H196 H 0.517060 0.540019 0.221176 0.066 Uiso 1 1 calc R U . . .
H197 H 0.453076 0.515602 0.164929 0.066 Uiso 1 1 calc R U . . .
H198 H 0.524780 0.494816 0.219525 0.066 Uiso 1 1 calc R U . . .
C101 C 0.50461(17) 0.51448(8) 0.33104(16) 0.0339(7) Uani 1 1 d . . . . .
H199 H 0.479548 0.508982 0.361464 0.051 Uiso 1 1 calc R U . . .
H200 H 0.525874 0.540144 0.339897 0.051 Uiso 1 1 calc R U . . .
H201 H 0.544928 0.496008 0.338540 0.051 Uiso 1 1 calc R U . . .
C102 C 0.52642(13) 0.27140(7) 0.33924(12) 0.0165(5) Uani 1 1 d . . . . .
C103 C 0.57998(13) 0.26360(7) 0.40324(12) 0.0173(5) Uani 1 1 d . . . . .
H109 H 0.605569 0.283969 0.432004 0.021 Uiso 1 1 calc R U . . .
C104 C 0.59659(14) 0.22653(7) 0.42571(12) 0.0182(5) Uani 1 1 d . . . . .
C105 C 0.55866(14) 0.19745(7) 0.38177(13) 0.0209(5) Uani 1 1 d . . . . .
H110 H 0.569522 0.171915 0.396663 0.025 Uiso 1 1 calc R U . . .
C106 C 0.50592(14) 0.20412(7) 0.31745(12) 0.0194(5) Uani 1 1 d . . . . .
C107 C 0.48922(14) 0.24175(7) 0.29727(12) 0.0190(5) Uani 1 1 d . . . . .
H111 H 0.451674 0.247157 0.253961 0.023 Uiso 1 1 calc R U . . .
C108 C 0.65570(15) 0.21659(7) 0.49494(13) 0.0224(5) Uani 1 1 d . . . . .
C109 C 0.71339(19) 0.18992(10) 0.48734(17) 0.0430(8) Uani 1 1 d . . . . .
H46 H 0.688128 0.167086 0.462893 0.064 Uiso 1 1 calc R U . . .
H47 H 0.739023 0.202725 0.462195 0.064 Uiso 1 1 calc R U . . .
H48 H 0.750247 0.182744 0.532016 0.064 Uiso 1 1 calc R U . . .
C110 C 0.69687(18) 0.25146(8) 0.53289(14) 0.0338(7) Uani 1 1 d . . . . .
H49 H 0.660777 0.269166 0.538474 0.051 Uiso 1 1 calc R U . . .
H50 H 0.733832 0.243883 0.577276 0.051 Uiso 1 1 calc R U . . .
H51 H 0.722608 0.263864 0.507455 0.051 Uiso 1 1 calc R U . . .
C111 C 0.61785(18) 0.19725(9) 0.53639(15) 0.0361(7) Uani 1 1 d . . . . .
H52 H 0.590942 0.174614 0.512521 0.054 Uiso 1 1 calc R U . . .
H53 H 0.656039 0.189830 0.580297 0.054 Uiso 1 1 calc R U . . .
H54 H 0.582268 0.214891 0.542979 0.054 Uiso 1 1 calc R U . . .
C112 C 0.47264(16) 0.17207(7) 0.26665(13) 0.0242(5) Uani 1 1 d . . . . .
C113 C 0.48448(19) 0.13335(8) 0.30103(15) 0.0342(7) Uani 1 1 d . . . . .
H55 H 0.538281 0.129113 0.326792 0.051 Uiso 1 1 calc R U . . .
H56 H 0.458252 0.132616 0.331528 0.051 Uiso 1 1 calc R U . . .
H57 H 0.464496 0.113443 0.266845 0.051 Uiso 1 1 calc R U . . .
C114 C 0.38876(16) 0.17765(8) 0.22726(14) 0.0294(6) Uani 1 1 d . . . . .
H58 H 0.379763 0.202393 0.204687 0.044 Uiso 1 1 calc R U . . .
H59 H 0.369342 0.157482 0.193510 0.044 Uiso 1 1 calc R U . . .
H60 H 0.363098 0.176655 0.258193 0.044 Uiso 1 1 calc R U . . .
C115 C 0.51349(18) 0.17213(9) 0.21898(15) 0.0317(6) Uani 1 1 d . . . . .
H61 H 0.567434 0.168519 0.245001 0.047 Uiso 1 1 calc R U . . .
H62 H 0.494179 0.151454 0.186274 0.047 Uiso 1 1 calc R U . . .
H63 H 0.505047 0.196469 0.195103 0.047 Uiso 1 1 calc R U . . .
C116 C 0.39007(13) 0.27838(7) 0.40221(11) 0.0157(4) Uani 1 1 d . . . . .
C117 C 0.43541(13) 0.29839(7) 0.46248(12) 0.0170(5) Uani 1 1 d . . . . .
C118 C 0.46150(14) 0.27196(7) 0.51613(12) 0.0192(5) Uani 1 1 d . . . . .
H112 H 0.492969 0.277520 0.561632 0.023 Uiso 1 1 calc R U . . .
C119 C 0.43252(14) 0.23583(7) 0.49013(12) 0.0190(5) Uani 1 1 d . . . . .
H113 H 0.441398 0.212985 0.515491 0.023 Uiso 1 1 calc R U . . .
C120 C 0.38798(13) 0.23915(7) 0.42001(12) 0.0170(5) Uani 1 1 d . . . . .
Fe3 Fe 0.34699(2) 0.27291(2) 0.47342(2) 0.01892(8) Uani 1 1 d . . . . .
C121 C 0.29311(19) 0.31080(10) 0.50991(16) 0.0378(7) Uani 1 1 d . . . . .
H114 H 0.309598 0.335796 0.525256 0.045 Uiso 1 1 calc R U . . .
C122 C 0.3111(2) 0.27760(11) 0.54968(16) 0.0440(9) Uani 1 1 d . . . . .
H115 H 0.341598 0.276349 0.596515 0.053 Uiso 1 1 calc R U . . .
C123 C 0.27596(19) 0.24669(11) 0.50792(18) 0.0428(8) Uani 1 1 d . . . . .
H116 H 0.278617 0.220884 0.521513 0.051 Uiso 1 1 calc R U . . .
C124 C 0.23608(16) 0.26079(10) 0.44226(17) 0.0364(7) Uani 1 1 d . . . . .
H117 H 0.207182 0.246142 0.403785 0.044 Uiso 1 1 calc R U . . .
C125 C 0.24666(16) 0.30048(9) 0.44376(15) 0.0326(7) Uani 1 1 d . . . . .
H118 H 0.225954 0.317262 0.406510 0.039 Uiso 1 1 calc R U . . .
C126 C 0.44806(14) 0.33962(7) 0.46503(12) 0.0187(5) Uani 1 1 d . . . . .
C127 C 0.38692(15) 0.36428(7) 0.43881(12) 0.0210(5) Uani 1 1 d . . . C 1
H220 H 0.337746 0.353982 0.418241 0.025 Uiso 1 1 calc R U . C 1
C128 C 0.39591(15) 0.40320(7) 0.44192(13) 0.0216(5) Uani 1 1 d . . . . .
C129 C 0.46854(15) 0.41706(7) 0.46940(13) 0.0244(5) Uani 1 1 d . . . . .
H221 H 0.475899 0.443782 0.471517 0.029 Uiso 1 1 calc R U . . .
C130 C 0.53104(15) 0.39368(7) 0.49398(13) 0.0219(5) Uani 1 1 d . . . . .
C131 C 0.51982(14) 0.35472(7) 0.49230(12) 0.0196(5) Uani 1 1 d . . . . .
H222 H 0.561882 0.338202 0.510062 0.023 Uiso 1 1 calc R U . . .
C132 C 0.32949(15) 0.43066(7) 0.42012(14) 0.0240(5) Uani 1 1 d . . . . .
C133 C 0.25444(16) 0.41008(8) 0.38749(15) 0.0300(6) Uani 1 1 d . . . . .
H64 H 0.249359 0.391622 0.419346 0.045 Uiso 1 1 calc R U . . .
H65 H 0.213389 0.428565 0.375218 0.045 Uiso 1 1 calc R U . . .
H66 H 0.252350 0.396822 0.346930 0.045 Uiso 1 1 calc R U . . .
C134 C 0.33056(18) 0.45135(9) 0.48254(15) 0.0354(7) Uani 1 1 d . . . . .
H67 H 0.326520 0.432807 0.514738 0.053 Uiso 1 1 calc R U . . .
H68 H 0.377709 0.465484 0.503459 0.053 Uiso 1 1 calc R U . . .
H69 H 0.288137 0.469039 0.469495 0.053 Uiso 1 1 calc R U . . .
C135 C 0.33572(17) 0.45903(8) 0.36959(16) 0.0317(6) Uani 1 1 d . . . . .
H70 H 0.383666 0.472572 0.389663 0.048 Uiso 1 1 calc R U . . .
H71 H 0.333228 0.445534 0.329124 0.048 Uiso 1 1 calc R U . . .
H72 H 0.294266 0.477277 0.357412 0.048 Uiso 1 1 calc R U . . .
C136 C 0.60950(16) 0.41060(8) 0.52269(15) 0.0275(6) Uani 1 1 d . . . . .
C137 C 0.6159(3) 0.43355(14) 0.5871(2) 0.0341(13) Uani 0.652(7) 1 d . . P D 2
H73 H 0.576228 0.452803 0.574586 0.051 Uiso 0.652(7) 1 calc R U P D 2
H74 H 0.610448 0.416149 0.620247 0.051 Uiso 0.652(7) 1 calc R U P D 2
H75 H 0.665095 0.445990 0.606648 0.051 Uiso 0.652(7) 1 calc R U P D 2
C138 C 0.6598(6) 0.3883(3) 0.4866(8) 0.048(3) Uani 0.348(7) 1 d . . P D 1
H76 H 0.636942 0.392509 0.437840 0.072 Uiso 0.348(7) 1 calc R U P D 1
H77 H 0.711206 0.398309 0.504870 0.072 Uiso 0.348(7) 1 calc R U P D 1
H78 H 0.660926 0.361042 0.495992 0.072 Uiso 0.348(7) 1 calc R U P D 1
C139 C 0.6142(3) 0.43898(19) 0.4726(3) 0.0415(14) Uani 0.652(7) 1 d . . P D 2
H79 H 0.573231 0.457408 0.461988 0.062 Uiso 0.652(7) 1 calc R U P D 2
H80 H 0.662506 0.452267 0.491769 0.062 Uiso 0.652(7) 1 calc R U P D 2
H81 H 0.609924 0.425773 0.431326 0.062 Uiso 0.652(7) 1 calc R U P D 2
C140 C 0.6489(7) 0.4024(4) 0.5960(5) 0.061(5) Uani 0.348(7) 1 d . . P D 1
H82 H 0.642208 0.375581 0.604335 0.092 Uiso 0.348(7) 1 calc R U P D 1
H83 H 0.702599 0.407892 0.610431 0.092 Uiso 0.348(7) 1 calc R U P D 1
H84 H 0.627930 0.418349 0.621382 0.092 Uiso 0.348(7) 1 calc R U P D 1
C141 C 0.6688(3) 0.38188(15) 0.5415(4) 0.0439(17) Uani 0.652(7) 1 d . . P D 2
H85 H 0.662821 0.364266 0.574100 0.066 Uiso 0.652(7) 1 calc R U P D 2
H86 H 0.665340 0.367822 0.501244 0.066 Uiso 0.652(7) 1 calc R U P D 2
H87 H 0.717921 0.394315 0.561687 0.066 Uiso 0.652(7) 1 calc R U P D 2
C142 C 0.6189(5) 0.4520(2) 0.5081(6) 0.030(2) Uani 0.348(7) 1 d . . P D 1
H88 H 0.592544 0.456743 0.459671 0.045 Uiso 0.348(7) 1 calc R U P D 1
H89 H 0.597692 0.468151 0.533016 0.045 Uiso 0.348(7) 1 calc R U P D 1
H90 H 0.672361 0.457693 0.522066 0.045 Uiso 0.348(7) 1 calc R U P D 1
C143 C 0.34331(14) 0.20755(7) 0.37863(12) 0.0186(5) Uani 1 1 d . . . . .
C144 C 0.36517(15) 0.17038(7) 0.39899(12) 0.0198(5) Uani 1 1 d . . . . .
H214 H 0.411838 0.165828 0.435553 0.024 Uiso 1 1 calc R U . . .
C145 C 0.32003(16) 0.13999(7) 0.36684(13) 0.0230(5) Uani 1 1 d . . . . .
C146 C 0.25234(17) 0.14759(8) 0.31308(14) 0.0277(6) Uani 1 1 d . . . . .
H215 H 0.220446 0.126965 0.291118 0.033 Uiso 1 1 calc R U . . .
C147 C 0.22984(16) 0.18408(8) 0.29047(13) 0.0263(6) Uani 1 1 d . . . . .
C148 C 0.27669(15) 0.21399(7) 0.32402(13) 0.0223(5) Uani 1 1 d . . . . .
H216 H 0.262558 0.239284 0.309062 0.027 Uiso 1 1 calc R U . . .
C149 C 0.33923(17) 0.09906(7) 0.39011(14) 0.0269(6) Uani 1 1 d . . . . .
C150 C 0.41807(19) 0.09508(8) 0.44488(15) 0.0338(7) Uani 1 1 d . . . . .
H91 H 0.427811 0.068363 0.458166 0.051 Uiso 1 1 calc R U . . .
H92 H 0.454935 0.103975 0.427616 0.051 Uiso 1 1 calc R U . . .
H93 H 0.422138 0.110359 0.484065 0.051 Uiso 1 1 calc R U . . .
C151 C 0.33345(19) 0.07377(8) 0.33040(15) 0.0327(7) Uani 1 1 d . . . . .
H94 H 0.345898 0.047522 0.345900 0.049 Uiso 1 1 calc R U . . .
H95 H 0.282126 0.074786 0.295836 0.049 Uiso 1 1 calc R U . . .
H96 H 0.368620 0.082850 0.311344 0.049 Uiso 1 1 calc R U . . .
C152 C 0.2829(2) 0.08555(9) 0.41872(17) 0.0382(7) Uani 1 1 d . . . . .
H97 H 0.294108 0.059213 0.434077 0.057 Uiso 1 1 calc R U . . .
H98 H 0.286554 0.101738 0.456766 0.057 Uiso 1 1 calc R U . . .
H99 H 0.231932 0.087052 0.383642 0.057 Uiso 1 1 calc R U . . .
C153 C 0.15632(18) 0.19254(8) 0.23061(15) 0.0360(7) Uani 1 1 d . . . . .
C154 C 0.1082(3) 0.15708(11) 0.2059(2) 0.0789(18) Uani 1 1 d . . . . .
H100 H 0.136603 0.137758 0.193262 0.118 Uiso 1 1 calc R U . . .
H101 H 0.094668 0.147185 0.241978 0.118 Uiso 1 1 calc R U . . .
H102 H 0.062488 0.163474 0.166719 0.118 Uiso 1 1 calc R U . . .
C155 C 0.11037(17) 0.22163(10) 0.24967(17) 0.0400(8) Uani 1 1 d . . . . .
H103 H 0.140046 0.244825 0.265773 0.060 Uiso 1 1 calc R U . . .
H104 H 0.064603 0.227573 0.210132 0.060 Uiso 1 1 calc R U . . .
H105 H 0.096783 0.211285 0.285391 0.060 Uiso 1 1 calc R U . . .
C156 C 0.1752(2) 0.20875(10) 0.17374(15) 0.0444(8) Uani 1 1 d . . . . .
H106 H 0.204886 0.190212 0.160971 0.067 Uiso 1 1 calc R U . . .
H107 H 0.128605 0.214246 0.134740 0.067 Uiso 1 1 calc R U . . .
H108 H 0.204186 0.232217 0.188984 0.067 Uiso 1 1 calc R U . . .
Fe4 Fe 0.97790(2) 0.34215(2) 0.21765(2) 0.01654(7) Uani 1 1 d . . . . .
C157 C 0.90963(18) 0.35383(8) 0.11913(13) 0.0318(7) Uani 1 1 d . . . . .
H143 H 0.879871 0.375953 0.102921 0.038 Uiso 1 1 calc R U . . .
C158 C 0.98434(19) 0.34909(9) 0.12602(14) 0.0338(7) Uani 1 1 d . . . . .
H144 H 1.013913 0.367394 0.115346 0.041 Uiso 1 1 calc R U . . .
C159 C 1.00743(17) 0.31237(9) 0.15155(14) 0.0308(6) Uani 1 1 d . . . . .
H145 H 1.055436 0.301513 0.161172 0.037 Uiso 1 1 calc R U . . .
C160 C 0.88649(16) 0.32009(8) 0.14041(13) 0.0277(6) Uani 1 1 d . . . . .
H146 H 0.838540 0.315497 0.141114 0.033 Uiso 1 1 calc R U . . .
C161 C 0.94694(17) 0.29450(8) 0.16037(13) 0.0279(6) Uani 1 1 d . . . . .
H147 H 0.947038 0.269503 0.176928 0.033 Uiso 1 1 calc R U . . .
C162 C 0.8754(11) 0.0994(5) 0.1595(7) 0.296(3) Uani 1 1 d . U . . .
H224 H 0.854025 0.076559 0.136466 0.356 Uiso 1 1 calc R U . . .
C163 C 0.9290(11) 0.1694(5) 0.2258(7) 0.296(3) Uani 1 1 d . U . . .
H225 H 0.943399 0.193640 0.246285 0.356 Uiso 1 1 calc R U . . .
C164 C 0.8748(10) 0.1051(5) 0.2271(7) 0.296(3) Uani 1 1 d . U . . .
H226 H 0.852116 0.086978 0.245705 0.356 Uiso 1 1 calc R U . . .
C165 C 0.9087(10) 0.1379(5) 0.2628(7) 0.297(3) Uani 1 1 d . U . . .
H227 H 0.918757 0.140300 0.309385 0.356 Uiso 1 1 calc R U . . .
C166 C 0.9069(10) 0.1267(5) 0.1244(7) 0.297(3) Uani 1 1 d . U . . .
H228 H 0.913277 0.121166 0.084039 0.356 Uiso 1 1 calc R U . . .
C167 C 0.9263(10) 0.1627(5) 0.1598(7) 0.297(3) Uani 1 1 d . U . . .
H229 H 0.938221 0.183315 0.137377 0.356 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C42 Sn1 C1 110.04(9) . . ?
C42 Sn1 Se1 128.68(7) . . ?
C1 Sn1 Se1 121.18(7) . . ?
C2 C1 C5 107.9(2) . . ?
C2 C1 Fe1 69.87(14) . . ?
C5 C1 Fe1 68.89(14) . . ?
C2 C1 Sn1 114.76(18) . . ?
C5 C1 Sn1 137.29(18) . . ?
Fe1 C1 Sn1 128.72(12) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C25 128.4(2) . . ?
C1 C2 C25 123.4(2) . . ?
C3 C2 Fe1 69.86(14) . . ?
C1 C2 Fe1 68.83(14) . . ?
C25 C2 Fe1 126.16(18) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 69.05(15) . . ?
C2 C3 Fe1 69.68(14) . . ?
C3 C4 C5 109.2(2) . . ?
C3 C4 Fe1 70.35(15) . . ?
C5 C4 Fe1 69.04(14) . . ?
C4 C5 C1 106.7(2) . . ?
C4 C5 C11 123.1(2) . . ?
C1 C5 C11 130.0(2) . . ?
C4 C5 Fe1 69.59(15) . . ?
C1 C5 Fe1 69.50(14) . . ?
C11 C5 Fe1 121.05(17) . . ?
C5 Fe1 C4 41.37(10) . . ?
C5 Fe1 C1 41.61(10) . . ?
C4 Fe1 C1 69.11(10) . . ?
C5 Fe1 C8 105.83(11) . . ?
C4 Fe1 C8 128.66(13) . . ?
C1 Fe1 C8 115.58(11) . . ?
C5 Fe1 C7 112.97(12) . . ?
C4 Fe1 C7 106.21(13) . . ?
C1 Fe1 C7 147.03(12) . . ?
C8 Fe1 C7 40.69(14) . . ?
C5 Fe1 C6 146.80(13) . . ?
C4 Fe1 C6 115.42(12) . . ?
C1 Fe1 C6 170.96(12) . . ?
C8 Fe1 C6 68.41(12) . . ?
C7 Fe1 C6 41.05(13) . . ?
C5 Fe1 C10 169.63(12) . . ?
C4 Fe1 C10 148.97(12) . . ?
C1 Fe1 C10 132.26(12) . . ?
C8 Fe1 C10 68.08(12) . . ?
C7 Fe1 C10 68.37(14) . . ?
C6 Fe1 C10 40.24(14) . . ?
C5 Fe1 C9 129.37(11) . . ?
C4 Fe1 C9 167.70(12) . . ?
C1 Fe1 C9 109.20(12) . . ?
C8 Fe1 C9 40.16(14) . . ?
C7 Fe1 C9 68.20(14) . . ?
C6 Fe1 C9 68.14(13) . . ?
C10 Fe1 C9 40.70(12) . . ?
C5 Fe1 C2 69.74(10) . . ?
C4 Fe1 C2 68.44(10) . . ?
C1 Fe1 C2 41.31(9) . . ?
C8 Fe1 C2 149.93(12) . . ?
C7 Fe1 C2 169.16(12) . . ?
C6 Fe1 C2 131.57(11) . . ?
C10 Fe1 C2 110.99(12) . . ?
C9 Fe1 C2 118.90(12) . . ?
C5 Fe1 C3 69.49(10) . . ?
C4 Fe1 C3 40.60(10) . . ?
C1 Fe1 C3 69.00(10) . . ?
C8 Fe1 C3 167.71(13) . . ?
C7 Fe1 C3 129.52(13) . . ?
C6 Fe1 C3 108.88(12) . . ?
C10 Fe1 C3 118.19(11) . . ?
C9 Fe1 C3 151.22(12) . . ?
C2 Fe1 C3 40.47(10) . . ?
C10 C6 C7 108.0(3) . . ?
C10 C6 Fe1 69.92(17) . . ?
C7 C6 Fe1 69.42(17) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 Fe1 69.62(17) . . ?
C6 C7 Fe1 69.53(17) . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 Fe1 70.25(17) . . ?
C7 C8 Fe1 69.69(17) . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Fe1 69.59(18) . . ?
C10 C9 Fe1 69.46(17) . . ?
C6 C10 C9 108.2(3) . . ?
C6 C10 Fe1 69.84(17) . . ?
C9 C10 Fe1 69.84(17) . . ?
C16 C11 C12 118.7(2) . . ?
C16 C11 C5 121.8(2) . . ?
C12 C11 C5 119.4(2) . . ?
C13 C12 C11 121.7(3) . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 C17 122.6(3) . . ?
C14 C13 C17 119.6(3) . . ?
C15 C14 C13 122.5(3) . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C21 122.5(2) . . ?
C16 C15 C21 119.6(3) . . ?
C11 C16 C15 121.3(2) . . ?
C19 C17 C20 109.2(3) . . ?
C19 C17 C13 109.3(3) . . ?
C20 C17 C13 113.0(3) . . ?
C19 C17 C18 109.5(3) . . ?
C20 C17 C18 106.6(3) . . ?
C13 C17 C18 109.2(3) . . ?
C22 C21 C15 112.4(3) . . ?
C22 C21 C23 108.0(3) . . ?
C15 C21 C23 109.1(2) . . ?
C22 C21 C24 108.8(3) . . ?
C15 C21 C24 109.3(2) . . ?
C23 C21 C24 109.2(3) . . ?
C30 C25 C26 119.1(2) . . ?
C30 C25 C2 121.3(2) . . ?
C26 C25 C2 119.6(2) . . ?
C27 C26 C25 121.6(2) . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 C31 120.5(2) . . ?
C26 C27 C31 121.7(2) . . ?
C27 C28 C29 122.6(3) . . ?
C30 C29 C28 118.2(2) . . ?
C30 C29 C35 122.3(2) . . ?
C28 C29 C35 119.5(2) . . ?
C25 C30 C29 120.9(2) . . ?
C33 C31 C34 110.5(3) . . ?
C33 C31 C32 108.9(3) . . ?
C34 C31 C32 107.3(3) . . ?
C33 C31 C27 110.8(2) . . ?
C34 C31 C27 107.4(2) . . ?
C32 C31 C27 111.9(2) . . ?
C37 C35 C29 113.4(7) . . ?
C39 C35 C29 109.4(3) . . ?
C39 C35 C41 110.8(3) . . ?
C29 C35 C41 112.7(2) . . ?
C39 C35 C40 109.0(3) . . ?
C29 C35 C40 108.7(2) . . ?
C41 C35 C40 106.0(3) . . ?
C37 C35 C36 116.1(10) . . ?
C29 C35 C36 114.5(6) . . ?
C37 C35 C38 110.7(10) . . ?
C29 C35 C38 104.1(6) . . ?
C36 C35 C38 95.8(9) . . ?
C43 C42 C46 107.5(2) . . ?
C43 C42 Fe4 68.97(14) . . ?
C46 C42 Fe4 70.06(13) . . ?
C43 C42 Sn1 132.03(18) . . ?
C46 C42 Sn1 120.29(17) . . ?
Fe4 C42 Sn1 122.46(11) . . ?
C44 C43 C42 106.8(2) . . ?
C44 C43 C47 122.3(2) . . ?
C42 C43 C47 130.8(2) . . ?
C44 C43 Fe4 69.88(14) . . ?
C42 C43 Fe4 69.40(13) . . ?
C47 C43 Fe4 126.70(17) . . ?
C45 C44 C43 109.4(2) . . ?
C45 C44 Fe4 70.46(14) . . ?
C43 C44 Fe4 69.26(14) . . ?
C44 C45 C46 108.7(2) . . ?
C44 C45 Fe4 69.32(14) . . ?
C46 C45 Fe4 70.02(14) . . ?
C45 C46 C42 107.5(2) . . ?
C45 C46 C64 123.6(2) . . ?
C42 C46 C64 128.7(2) . . ?
C45 C46 Fe4 69.78(14) . . ?
C42 C46 Fe4 68.53(13) . . ?
C64 C46 Fe4 130.38(16) . . ?
C48 C47 C52 118.7(2) . . ?
C48 C47 C43 123.3(2) . . ?
C52 C47 C43 117.9(2) . . ?
C49 C48 C47 121.4(3) . . ?
C48 C49 C50 117.7(3) . . ?
C48 C49 C53 120.8(3) . . ?
C50 C49 C53 121.5(3) . . ?
C51 C50 C49 122.9(3) . . ?
C52 C51 C50 117.7(3) . . ?
C52 C51 C60 120.3(3) . . ?
C50 C51 C60 122.0(2) . . ?
C51 C52 C47 121.7(3) . . ?
C55 C53 C59 112.1(4) . . ?
C58 C53 C49 111.9(6) . . ?
C55 C53 C49 112.4(4) . . ?
C59 C53 C49 114.6(3) . . ?
C58 C53 C57 131.0(14) . . ?
C49 C53 C57 107.5(9) . . ?
C55 C53 C54 104.5(6) . . ?
C59 C53 C54 103.5(4) . . ?
C49 C53 C54 108.8(3) . . ?
C58 C53 C56 105.8(8) . . ?
C49 C53 C56 99.4(5) . . ?
C57 C53 C56 95.0(11) . . ?
C63 C60 C62 107.5(3) . . ?
C63 C60 C61 108.7(3) . . ?
C62 C60 C61 108.6(3) . . ?
C63 C60 C51 112.3(3) . . ?
C62 C60 C51 111.1(2) . . ?
C61 C60 C51 108.6(2) . . ?
C69 C64 C65 118.8(2) . . ?
C69 C64 C46 122.3(2) . . ?
C65 C64 C46 118.8(2) . . ?
C66 C65 C64 121.1(2) . . ?
C65 C66 C67 118.0(2) . . ?
C65 C66 C70 123.0(2) . . ?
C67 C66 C70 118.9(2) . . ?
C68 C67 C66 122.5(2) . . ?
C67 C68 C69 117.9(2) . . ?
C67 C68 C74 122.1(2) . . ?
C69 C68 C74 119.8(2) . . ?
C64 C69 C68 121.6(2) . . ?
C71 C70 C66 112.3(2) . . ?
C71 C70 C73 107.5(2) . . ?
C66 C70 C73 110.9(2) . . ?
C71 C70 C72 108.6(2) . . ?
C66 C70 C72 108.6(2) . . ?
C73 C70 C72 108.8(2) . . ?
C77 C74 C76 109.1(2) . . ?
C77 C74 C75 108.4(2) . . ?
C76 C74 C75 108.3(2) . . ?
C77 C74 C68 108.1(2) . . ?
C76 C74 C68 110.9(2) . . ?
C75 C74 C68 111.9(2) . . ?
C78 Sn2 C116 109.94(9) . . ?
C78 Sn2 Se2 128.16(6) . . ?
C116 Sn2 Se2 121.90(7) . . ?
C82 C78 C79 107.3(2) . . ?
C82 C78 Fe2 69.40(14) . . ?
C79 C78 Fe2 68.89(14) . . ?
C82 C78 Sn2 119.45(17) . . ?
C79 C78 Sn2 132.83(17) . . ?
Fe2 C78 Sn2 132.50(12) . . ?
C80 C79 C78 107.0(2) . . ?
C80 C79 C88 121.9(2) . . ?
C78 C79 C88 131.0(2) . . ?
C80 C79 Fe2 69.66(15) . . ?
C78 C79 Fe2 69.48(14) . . ?
C88 C79 Fe2 124.14(18) . . ?
C81 C80 C79 109.4(2) . . ?
C81 C80 Fe2 70.27(14) . . ?
C79 C80 Fe2 69.43(14) . . ?
C80 C81 C82 108.1(2) . . ?
C80 C81 Fe2 69.29(14) . . ?
C82 C81 Fe2 69.49(13) . . ?
C81 C82 C78 108.1(2) . . ?
C81 C82 C102 123.9(2) . . ?
C78 C82 C102 127.9(2) . . ?
C81 C82 Fe2 69.93(14) . . ?
C78 C82 Fe2 69.24(13) . . ?
C102 C82 Fe2 127.95(17) . . ?
C85 Fe2 C84 40.26(15) . . ?
C85 Fe2 C79 112.43(13) . . ?
C84 Fe2 C79 108.39(11) . . ?
C85 Fe2 C86 40.48(16) . . ?
C84 Fe2 C86 67.81(14) . . ?
C79 Fe2 C86 143.45(14) . . ?
C85 Fe2 C80 105.22(12) . . ?
C84 Fe2 C80 129.90(12) . . ?
C79 Fe2 C80 40.90(10) . . ?
C86 Fe2 C80 111.91(13) . . ?
C85 Fe2 C78 146.97(14) . . ?
C84 Fe2 C78 117.76(12) . . ?
C79 Fe2 C78 41.63(9) . . ?
C86 Fe2 C78 172.54(14) . . ?
C80 Fe2 C78 68.93(10) . . ?
C85 Fe2 C82 168.35(14) . . ?
C84 Fe2 C82 151.14(13) . . ?
C79 Fe2 C82 69.62(10) . . ?
C86 Fe2 C82 131.47(14) . . ?
C80 Fe2 C82 68.38(10) . . ?
C78 Fe2 C82 41.35(9) . . ?
C85 Fe2 C83 67.53(13) . . ?
C84 Fe2 C83 40.41(13) . . ?
C79 Fe2 C83 134.43(12) . . ?
C86 Fe2 C83 67.25(13) . . ?
C80 Fe2 C83 170.28(11) . . ?
C78 Fe2 C83 113.26(11) . . ?
C82 Fe2 C83 119.89(11) . . ?
C85 Fe2 C81 128.42(14) . . ?
C84 Fe2 C81 167.55(13) . . ?
C79 Fe2 C81 69.05(10) . . ?
C86 Fe2 C81 106.55(13) . . ?
C80 Fe2 C81 40.44(10) . . ?
C78 Fe2 C81 69.00(10) . . ?
C82 Fe2 C81 40.58(10) . . ?
C83 Fe2 C81 149.19(12) . . ?
C85 Fe2 C87 67.48(14) . . ?
C84 Fe2 C87 67.64(12) . . ?
C79 Fe2 C87 174.30(12) . . ?
C86 Fe2 C87 39.85(15) . . ?
C80 Fe2 C87 144.77(12) . . ?
C78 Fe2 C87 135.83(12) . . ?
C82 Fe2 C87 111.69(11) . . ?
C83 Fe2 C87 39.94(13) . . ?
C81 Fe2 C87 115.74(12) . . ?
C87 C83 C84 108.0(3) . . ?
C87 C83 Fe2 70.07(17) . . ?
C84 C83 Fe2 69.16(17) . . ?
C85 C84 C83 107.6(3) . . ?
C85 C84 Fe2 69.60(18) . . ?
C83 C84 Fe2 70.43(16) . . ?
C84 C85 C86 108.2(3) . . ?
C84 C85 Fe2 70.14(17) . . ?
C86 C85 Fe2 70.16(19) . . ?
C87 C86 C85 108.0(3) . . ?
C87 C86 Fe2 70.62(18) . . ?
C85 C86 Fe2 69.36(19) . . ?
C86 C87 C83 108.2(3) . . ?
C86 C87 Fe2 69.53(19) . . ?
C83 C87 Fe2 70.00(17) . . ?
C93 C88 C89 118.8(2) . . ?
C93 C88 C79 118.3(2) . . ?
C89 C88 C79 122.8(2) . . ?
C90 C89 C88 121.1(2) . . ?
C89 C90 C91 118.0(2) . . ?
C89 C90 C94 121.0(2) . . ?
C91 C90 C94 121.0(2) . . ?
C92 C91 C90 122.6(2) . . ?
C91 C92 C93 117.7(2) . . ?
C91 C92 C98 121.9(2) . . ?
C93 C92 C98 120.4(2) . . ?
C92 C93 C88 121.9(2) . . ?
C97 C94 C95 110.0(2) . . ?
C97 C94 C90 111.5(2) . . ?
C95 C94 C90 108.0(2) . . ?
C97 C94 C96 107.3(2) . . ?
C95 C94 C96 109.0(3) . . ?
C90 C94 C96 111.1(2) . . ?
C101 C98 C99 108.7(3) . . ?
C101 C98 C100 108.9(3) . . ?
C99 C98 C100 108.8(3) . . ?
C101 C98 C92 110.9(2) . . ?
C99 C98 C92 111.6(2) . . ?
C100 C98 C92 107.9(3) . . ?
C107 C102 C103 119.6(2) . . ?
C107 C102 C82 121.9(2) . . ?
C103 C102 C82 118.4(2) . . ?
C104 C103 C102 120.9(2) . . ?
C103 C104 C105 117.9(2) . . ?
C103 C104 C108 122.8(2) . . ?
C105 C104 C108 119.3(2) . . ?
C106 C105 C104 122.8(2) . . ?
C105 C106 C107 117.7(2) . . ?
C105 C106 C112 122.1(2) . . ?
C107 C106 C112 119.9(2) . . ?
C102 C107 C106 121.1(2) . . ?
C110 C108 C109 107.9(3) . . ?
C110 C108 C104 112.1(2) . . ?
C109 C108 C104 109.6(2) . . ?
C110 C108 C111 108.4(2) . . ?
C109 C108 C111 109.5(3) . . ?
C104 C108 C111 109.3(2) . . ?
C114 C112 C113 108.0(2) . . ?
C114 C112 C106 111.1(2) . . ?
C113 C112 C106 111.8(2) . . ?
C114 C112 C115 110.3(2) . . ?
C113 C112 C115 108.2(2) . . ?
C106 C112 C115 107.4(2) . . ?
C117 C116 C120 107.5(2) . . ?
C117 C116 Fe3 69.29(13) . . ?
C120 C116 Fe3 69.05(13) . . ?
C117 C116 Sn2 115.70(17) . . ?
C120 C116 Sn2 136.47(17) . . ?
Fe3 C116 Sn2 131.28(12) . . ?
C118 C117 C116 108.2(2) . . ?
C118 C117 C126 128.2(2) . . ?
C116 C117 C126 123.5(2) . . ?
C118 C117 Fe3 69.99(14) . . ?
C116 C117 Fe3 69.34(14) . . ?
C126 C117 Fe3 124.61(17) . . ?
C119 C118 C117 108.0(2) . . ?
C119 C118 Fe3 69.20(14) . . ?
C117 C118 Fe3 69.33(14) . . ?
C118 C119 C120 109.1(2) . . ?
C118 C119 Fe3 70.11(14) . . ?
C120 C119 Fe3 69.44(14) . . ?
C119 C120 C116 107.1(2) . . ?
C119 C120 C143 123.2(2) . . ?
C116 C120 C143 129.4(2) . . ?
C119 C120 Fe3 69.52(14) . . ?
C116 C120 Fe3 69.42(13) . . ?
C143 C120 Fe3 121.30(17) . . ?
C120 Fe3 C119 41.04(9) . . ?
C120 Fe3 C124 106.94(12) . . ?
C119 Fe3 C124 127.49(12) . . ?
C120 Fe3 C123 114.80(13) . . ?
C119 Fe3 C123 105.55(12) . . ?
C124 Fe3 C123 40.68(13) . . ?
C120 Fe3 C117 69.66(10) . . ?
C119 Fe3 C117 68.66(10) . . ?
C124 Fe3 C117 152.58(11) . . ?
C123 Fe3 C117 166.21(13) . . ?
C120 Fe3 C116 41.53(9) . . ?
C119 Fe3 C116 69.07(10) . . ?
C124 Fe3 C116 117.97(12) . . ?
C123 Fe3 C116 149.85(13) . . ?
C117 Fe3 C116 41.37(9) . . ?
C120 Fe3 C122 147.88(13) . . ?
C119 Fe3 C122 115.25(12) . . ?
C124 Fe3 C122 68.14(15) . . ?
C123 Fe3 C122 40.45(16) . . ?
C117 Fe3 C122 129.40(14) . . ?
C116 Fe3 C122 169.17(14) . . ?
C120 Fe3 C121 169.25(11) . . ?
C119 Fe3 C121 149.53(12) . . ?
C124 Fe3 C121 68.10(15) . . ?
C123 Fe3 C121 68.19(15) . . ?
C117 Fe3 C121 110.03(13) . . ?
C116 Fe3 C121 131.30(12) . . ?
C122 Fe3 C121 40.54(13) . . ?
C120 Fe3 C125 129.92(11) . . ?
C119 Fe3 C125 167.08(12) . . ?
C124 Fe3 C125 40.61(13) . . ?
C123 Fe3 C125 68.27(13) . . ?
C117 Fe3 C125 119.88(11) . . ?
C116 Fe3 C125 110.17(11) . . ?
C122 Fe3 C125 68.00(12) . . ?
C121 Fe3 C125 40.28(13) . . ?
C120 Fe3 C118 69.24(10) . . ?
C119 Fe3 C118 40.69(10) . . ?
C124 Fe3 C118 165.46(12) . . ?
C123 Fe3 C118 127.01(12) . . ?
C117 Fe3 C118 40.68(10) . . ?
C116 Fe3 C118 69.11(10) . . ?
C122 Fe3 C118 107.19(13) . . ?
C121 Fe3 C118 117.98(12) . . ?
C125 Fe3 C118 152.00(12) . . ?
C125 C121 C122 108.1(3) . . ?
C125 C121 Fe3 69.87(17) . . ?
C122 C121 Fe3 69.67(17) . . ?
C123 C122 C121 108.1(3) . . ?
C123 C122 Fe3 69.58(18) . . ?
C121 C122 Fe3 69.79(17) . . ?
C122 C123 C124 107.8(3) . . ?
C122 C123 Fe3 69.96(19) . . ?
C124 C123 Fe3 69.58(17) . . ?
C123 C124 C125 108.0(3) . . ?
C123 C124 Fe3 69.74(18) . . ?
C125 C124 Fe3 70.04(17) . . ?
C121 C125 C124 108.0(3) . . ?
C121 C125 Fe3 69.84(17) . . ?
C124 C125 Fe3 69.35(17) . . ?
C131 C126 C127 118.9(2) . . ?
C131 C126 C117 121.3(2) . . ?
C127 C126 C117 119.8(2) . . ?
C128 C127 C126 121.8(2) . . ?
C127 C128 C129 117.3(2) . . ?
C127 C128 C132 122.6(2) . . ?
C129 C128 C132 120.0(2) . . ?
C128 C129 C130 122.9(2) . . ?
C129 C130 C131 118.3(2) . . ?
C129 C130 C136 120.4(2) . . ?
C131 C130 C136 121.3(2) . . ?
C126 C131 C130 120.8(2) . . ?
C135 C132 C133 108.2(2) . . ?
C135 C132 C134 110.2(2) . . ?
C133 C132 C134 108.2(2) . . ?
C135 C132 C128 109.9(2) . . ?
C133 C132 C128 112.0(2) . . ?
C134 C132 C128 108.4(2) . . ?
C141 C136 C139 113.2(4) . . ?
C140 C136 C142 110.8(6) . . ?
C141 C136 C130 113.1(3) . . ?
C140 C136 C130 111.5(4) . . ?
C139 C136 C130 107.7(3) . . ?
C142 C136 C130 118.3(4) . . ?
C141 C136 C137 109.4(4) . . ?
C139 C136 C137 106.9(4) . . ?
C130 C136 C137 106.1(3) . . ?
C140 C136 C138 104.9(8) . . ?
C142 C136 C138 102.3(6) . . ?
C130 C136 C138 107.6(4) . . ?
C148 C143 C144 119.3(2) . . ?
C148 C143 C120 121.4(2) . . ?
C144 C143 C120 119.1(2) . . ?
C145 C144 C143 121.1(2) . . ?
C144 C145 C146 118.1(2) . . ?
C144 C145 C149 122.9(2) . . ?
C146 C145 C149 119.0(2) . . ?
C147 C146 C145 122.4(2) . . ?
C146 C147 C148 118.0(2) . . ?
C146 C147 C153 122.6(2) . . ?
C148 C147 C153 119.4(2) . . ?
C143 C148 C147 121.2(2) . . ?
C145 C149 C150 112.5(2) . . ?
C145 C149 C152 107.9(2) . . ?
C150 C149 C152 108.3(2) . . ?
C145 C149 C151 110.1(2) . . ?
C150 C149 C151 108.4(2) . . ?
C152 C149 C151 109.5(2) . . ?
C155 C153 C154 107.7(3) . . ?
C155 C153 C156 108.7(3) . . ?
C154 C153 C156 109.5(3) . . ?
C155 C153 C147 110.7(3) . . ?
C154 C153 C147 111.9(3) . . ?
C156 C153 C147 108.3(3) . . ?
C43 Fe4 C161 105.56(11) . . ?
C43 Fe4 C159 129.86(12) . . ?
C161 Fe4 C159 40.63(12) . . ?
C43 Fe4 C42 41.63(9) . . ?
C161 Fe4 C42 133.88(11) . . ?
C159 Fe4 C42 171.35(11) . . ?
C43 Fe4 C44 40.86(10) . . ?
C161 Fe4 C44 109.39(11) . . ?
C159 Fe4 C44 105.52(11) . . ?
C42 Fe4 C44 68.75(10) . . ?
C43 Fe4 C160 112.72(11) . . ?
C161 Fe4 C160 40.29(12) . . ?
C159 Fe4 C160 67.93(12) . . ?
C42 Fe4 C160 112.10(11) . . ?
C44 Fe4 C160 141.26(11) . . ?
C43 Fe4 C158 170.02(12) . . ?
C161 Fe4 C158 67.99(12) . . ?
C159 Fe4 C158 40.37(13) . . ?
C42 Fe4 C158 148.20(12) . . ?
C44 Fe4 C158 132.63(12) . . ?
C160 Fe4 C158 67.75(12) . . ?
C43 Fe4 C45 68.81(10) . . ?
C161 Fe4 C45 140.18(11) . . ?
C159 Fe4 C45 111.52(11) . . ?
C42 Fe4 C45 68.68(10) . . ?
C44 Fe4 C45 40.22(10) . . ?
C160 Fe4 C45 178.41(11) . . ?
C158 Fe4 C45 110.83(11) . . ?
C43 Fe4 C157 145.92(12) . . ?
C161 Fe4 C157 67.64(11) . . ?
C159 Fe4 C157 67.61(12) . . ?
C42 Fe4 C157 118.41(11) . . ?
C44 Fe4 C157 172.53(12) . . ?
C160 Fe4 C157 40.21(12) . . ?
C158 Fe4 C157 40.09(13) . . ?
C45 Fe4 C157 138.23(11) . . ?
C43 Fe4 C46 69.59(9) . . ?
C161 Fe4 C46 174.95(11) . . ?
C159 Fe4 C46 143.68(11) . . ?
C42 Fe4 C46 41.41(9) . . ?
C44 Fe4 C46 68.04(10) . . ?
C160 Fe4 C46 139.53(11) . . ?
C158 Fe4 C46 117.01(11) . . ?
C45 Fe4 C46 40.20(10) . . ?
C157 Fe4 C46 115.45(10) . . ?
C158 C157 C160 108.3(3) . . ?
C158 C157 Fe4 69.72(16) . . ?
C160 C157 Fe4 69.56(15) . . ?
C157 C158 C159 107.7(3) . . ?
C157 C158 Fe4 70.19(16) . . ?
C159 C158 Fe4 69.09(16) . . ?
C158 C159 C161 108.1(3) . . ?
C158 C159 Fe4 70.54(16) . . ?
C161 C159 Fe4 69.68(16) . . ?
C161 C160 C157 107.8(3) . . ?
C161 C160 Fe4 69.21(15) . . ?
C157 C160 Fe4 70.23(16) . . ?
C160 C161 C159 108.1(3) . . ?
C160 C161 Fe4 70.49(15) . . ?
C159 C161 Fe4 69.69(16) . . ?
C164 C162 C166 125.3(14) . . ?
C167 C163 C165 119.7(14) . . ?
C165 C164 C162 118.1(15) . . ?
C164 C165 C163 118.5(14) . . ?
C167 C166 C162 111.6(14) . . ?
C163 C167 C166 124.8(15) . . ?
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 C42 2.096(2) . ?
Sn1 C1 2.106(2) . ?
Sn1 Se1 2.3425(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.437(3) . ?
C1 Fe1 2.027(2) . ?
C2 C3 1.413(4) . ?
C2 C25 1.471(4) . ?
C2 Fe1 2.041(2) . ?
C3 C4 1.412(4) . ?
C3 Fe1 2.044(2) . ?
C4 C5 1.429(3) . ?
C4 Fe1 2.027(3) . ?
C5 C11 1.477(3) . ?
C5 Fe1 2.019(2) . ?
Fe1 C8 2.029(3) . ?
Fe1 C7 2.030(3) . ?
Fe1 C6 2.032(3) . ?
Fe1 C10 2.033(3) . ?
Fe1 C9 2.038(3) . ?
C6 C10 1.398(5) . ?
C6 C7 1.424(4) . ?
C7 C8 1.411(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.415(4) . ?
C11 C16 1.383(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.391(4) . ?
C13 C17 1.522(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.396(4) . ?
C15 C21 1.523(4) . ?
C17 C19 1.505(5) . ?
C17 C20 1.514(5) . ?
C17 C18 1.556(5) . ?
C21 C22 1.521(4) . ?
C21 C23 1.524(4) . ?
C21 C24 1.528(5) . ?
C25 C30 1.387(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.382(4) . ?
C27 C31 1.529(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.387(4) . ?
C29 C35 1.525(4) . ?
C31 C33 1.508(5) . ?
C31 C34 1.524(4) . ?
C31 C32 1.525(4) . ?
C35 C37 1.313(17) . ?
C35 C39 1.484(5) . ?
C35 C41 1.526(5) . ?
C35 C40 1.561(5) . ?
C35 C36 1.617(17) . ?
C35 C38 1.706(17) . ?
C42 C43 1.444(3) . ?
C42 C46 1.447(3) . ?
C42 Fe4 2.035(2) . ?
C43 C44 1.420(4) . ?
C43 C47 1.480(3) . ?
C43 Fe4 2.029(2) . ?
C44 C45 1.406(3) . ?
C44 Fe4 2.038(2) . ?
C45 C46 1.412(3) . ?
C45 Fe4 2.053(2) . ?
C46 C64 1.483(3) . ?
C46 Fe4 2.056(2) . ?
C47 C48 1.391(4) . ?
C47 C52 1.394(4) . ?
C48 C49 1.388(4) . ?
C49 C50 1.392(4) . ?
C49 C53 1.539(4) . ?
C50 C51 1.384(4) . ?
C51 C52 1.383(4) . ?
C51 C60 1.534(4) . ?
C53 C58 1.263(13) . ?
C53 C55 1.472(10) . ?
C53 C59 1.483(6) . ?
C53 C57 1.57(3) . ?
C53 C54 1.604(7) . ?
C53 C56 1.769(14) . ?
C60 C63 1.519(4) . ?
C60 C62 1.526(4) . ?
C60 C61 1.532(5) . ?
C64 C69 1.381(3) . ?
C64 C65 1.397(3) . ?
C65 C66 1.382(3) . ?
C66 C67 1.393(3) . ?
C66 C70 1.526(3) . ?
C67 C68 1.377(3) . ?
C68 C69 1.391(3) . ?
C68 C74 1.530(3) . ?
C70 C71 1.522(4) . ?
C70 C73 1.530(4) . ?
C70 C72 1.535(4) . ?
C74 C77 1.517(4) . ?
C74 C76 1.521(4) . ?
C74 C75 1.524(3) . ?
Sn2 C78 2.108(2) . ?
Sn2 C116 2.112(2) . ?
Sn2 Se2 2.3464(3) . ?
C78 C82 1.440(3) . ?
C78 C79 1.445(3) . ?
C78 Fe2 2.038(2) . ?
C79 C80 1.419(4) . ?
C79 C88 1.472(3) . ?
C79 Fe2 2.030(3) . ?
C80 C81 1.410(3) . ?
C80 Fe2 2.033(3) . ?
C81 C82 1.417(3) . ?
C81 Fe2 2.046(2) . ?
C82 C102 1.475(3) . ?
C82 Fe2 2.040(2) . ?
Fe2 C85 2.022(3) . ?
Fe2 C84 2.029(3) . ?
Fe2 C86 2.032(3) . ?
Fe2 C83 2.045(3) . ?
Fe2 C87 2.046(3) . ?
C83 C87 1.397(4) . ?
C83 C84 1.407(4) . ?
C84 C85 1.394(5) . ?
C85 C86 1.403(6) . ?
C86 C87 1.390(5) . ?
C88 C93 1.390(3) . ?
C88 C89 1.390(3) . ?
C89 C90 1.389(3) . ?
C90 C91 1.393(4) . ?
C90 C94 1.527(3) . ?
C91 C92 1.384(4) . ?
C92 C93 1.384(3) . ?
C92 C98 1.528(4) . ?
C94 C97 1.522(3) . ?
C94 C95 1.525(4) . ?
C94 C96 1.529(4) . ?
C98 C101 1.517(4) . ?
C98 C99 1.518(4) . ?
C98 C100 1.526(5) . ?
C102 C107 1.384(3) . ?
C102 C103 1.389(3) . ?
C103 C104 1.385(3) . ?
C104 C105 1.392(3) . ?
C104 C108 1.522(3) . ?
C105 C106 1.381(3) . ?
C106 C107 1.392(3) . ?
C106 C112 1.528(3) . ?
C108 C110 1.516(4) . ?
C108 C109 1.519(4) . ?
C108 C111 1.526(4) . ?
C112 C114 1.520(4) . ?
C112 C113 1.526(4) . ?
C112 C115 1.529(4) . ?
C116 C117 1.435(3) . ?
C116 C120 1.439(3) . ?
C116 Fe3 2.032(2) . ?
C117 C118 1.415(3) . ?
C117 C126 1.470(3) . ?
C117 Fe3 2.031(2) . ?
C118 C119 1.414(3) . ?
C118 Fe3 2.040(2) . ?
C119 C120 1.421(3) . ?
C119 Fe3 2.028(2) . ?
C120 C143 1.475(3) . ?
C120 Fe3 2.027(2) . ?
Fe3 C124 2.028(3) . ?
Fe3 C123 2.030(3) . ?
Fe3 C122 2.035(3) . ?
Fe3 C121 2.037(3) . ?
Fe3 C125 2.037(3) . ?
C121 C125 1.403(5) . ?
C121 C122 1.411(5) . ?
C122 C123 1.406(5) . ?
C123 C124 1.411(5) . ?
C124 C125 1.411(5) . ?
C126 C131 1.385(4) . ?
C126 C127 1.396(3) . ?
C127 C128 1.380(4) . ?
C128 C129 1.382(4) . ?
C128 C132 1.528(4) . ?
C129 C130 1.385(4) . ?
C130 C131 1.387(3) . ?
C130 C136 1.519(4) . ?
C132 C135 1.520(4) . ?
C132 C133 1.526(4) . ?
C132 C134 1.527(4) . ?
C136 C141 1.463(6) . ?
C136 C140 1.489(10) . ?
C136 C139 1.503(6) . ?
C136 C142 1.516(9) . ?
C136 C137 1.572(5) . ?
C136 C138 1.667(11) . ?
C143 C148 1.380(3) . ?
C143 C144 1.392(3) . ?
C144 C145 1.383(4) . ?
C145 C146 1.391(4) . ?
C145 C149 1.523(3) . ?
C146 C147 1.382(4) . ?
C147 C148 1.392(4) . ?
C147 C153 1.527(4) . ?
C149 C150 1.524(4) . ?
C149 C152 1.529(4) . ?
C149 C151 1.536(4) . ?
C153 C155 1.518(5) . ?
C153 C154 1.523(4) . ?
C153 C156 1.526(5) . ?
Fe4 C161 2.030(3) . ?
Fe4 C159 2.030(3) . ?
Fe4 C160 2.046(3) . ?
Fe4 C158 2.049(3) . ?
Fe4 C157 2.055(3) . ?
C157 C158 1.407(5) . ?
C157 C160 1.410(4) . ?
C158 C159 1.408(4) . ?
C159 C161 1.409(4) . ?
C160 C161 1.404(4) . ?
C162 C164 1.480(17) . ?
C162 C166 1.496(18) . ?
C163 C167 1.428(17) . ?
C163 C165 1.509(18) . ?
C164 C165 1.402(16) . ?
C166 C167 1.451(17) . ?
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 -0.4(3) . . . . ?
Fe1 C1 C2 C3 -58.97(17) . . . . ?
Sn1 C1 C2 C3 176.65(16) . . . . ?
C5 C1 C2 C25 178.8(2) . . . . ?
Fe1 C1 C2 C25 120.2(2) . . . . ?
Sn1 C1 C2 C25 -4.2(3) . . . . ?
C5 C1 C2 Fe1 58.60(17) . . . . ?
Sn1 C1 C2 Fe1 -124.38(15) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C25 C2 C3 C4 -179.2(2) . . . . ?
Fe1 C2 C3 C4 -58.49(18) . . . . ?
C1 C2 C3 Fe1 58.34(17) . . . . ?
C25 C2 C3 Fe1 -120.7(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
Fe1 C3 C4 C5 -58.24(18) . . . . ?
C2 C3 C4 Fe1 58.88(18) . . . . ?
C3 C4 C5 C1 -0.9(3) . . . . ?
Fe1 C4 C5 C1 -59.90(17) . . . . ?
C3 C4 C5 C11 173.5(2) . . . . ?
Fe1 C4 C5 C11 114.5(2) . . . . ?
C3 C4 C5 Fe1 59.04(18) . . . . ?
C2 C1 C5 C4 0.8(3) . . . . ?
Fe1 C1 C5 C4 59.95(17) . . . . ?
Sn1 C1 C5 C4 -175.3(2) . . . . ?
C2 C1 C5 C11 -173.1(2) . . . . ?
Fe1 C1 C5 C11 -113.9(3) . . . . ?
Sn1 C1 C5 C11 10.9(4) . . . . ?
C2 C1 C5 Fe1 -59.20(17) . . . . ?
Sn1 C1 C5 Fe1 124.8(2) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
Fe1 C6 C7 C8 59.7(2) . . . . ?
C10 C6 C7 Fe1 -59.5(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
Fe1 C7 C8 C9 59.7(2) . . . . ?
C6 C7 C8 Fe1 -59.6(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
Fe1 C8 C9 C10 59.1(2) . . . . ?
C7 C8 C9 Fe1 -59.3(2) . . . . ?
C7 C6 C10 C9 -0.3(3) . . . . ?
Fe1 C6 C10 C9 -59.5(2) . . . . ?
C7 C6 C10 Fe1 59.2(2) . . . . ?
C8 C9 C10 C6 0.3(3) . . . . ?
Fe1 C9 C10 C6 59.5(2) . . . . ?
C8 C9 C10 Fe1 -59.2(2) . . . . ?
C4 C5 C11 C16 -157.9(2) . . . . ?
C1 C5 C11 C16 15.1(4) . . . . ?
Fe1 C5 C11 C16 -73.3(3) . . . . ?
C4 C5 C11 C12 17.9(4) . . . . ?
C1 C5 C11 C12 -169.1(3) . . . . ?
Fe1 C5 C11 C12 102.5(3) . . . . ?
C16 C11 C12 C13 2.3(4) . . . . ?
C5 C11 C12 C13 -173.7(2) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C11 C12 C13 C17 176.5(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C17 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C21 -179.5(3) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
C5 C11 C16 C15 175.2(2) . . . . ?
C14 C15 C16 C11 -1.2(4) . . . . ?
C21 C15 C16 C11 179.8(2) . . . . ?
C12 C13 C17 C19 -114.4(4) . . . . ?
C14 C13 C17 C19 64.2(4) . . . . ?
C12 C13 C17 C20 7.4(4) . . . . ?
C14 C13 C17 C20 -174.1(3) . . . . ?
C12 C13 C17 C18 125.9(3) . . . . ?
C14 C13 C17 C18 -55.6(4) . . . . ?
C14 C15 C21 C22 5.0(4) . . . . ?
C16 C15 C21 C22 -176.0(3) . . . . ?
C14 C15 C21 C23 -114.8(3) . . . . ?
C16 C15 C21 C23 64.2(4) . . . . ?
C14 C15 C21 C24 125.8(3) . . . . ?
C16 C15 C21 C24 -55.1(4) . . . . ?
C3 C2 C25 C30 -57.3(4) . . . . ?
C1 C2 C25 C30 123.7(3) . . . . ?
Fe1 C2 C25 C30 -149.4(2) . . . . ?
C3 C2 C25 C26 125.6(3) . . . . ?
C1 C2 C25 C26 -53.4(3) . . . . ?
Fe1 C2 C25 C26 33.5(3) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C2 C25 C26 C27 179.2(2) . . . . ?
C25 C26 C27 C28 -3.1(4) . . . . ?
C25 C26 C27 C31 172.7(2) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
C31 C27 C28 C29 -174.2(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C28 C29 C35 -178.7(3) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
C2 C25 C30 C29 -176.5(2) . . . . ?
C28 C29 C30 C25 -1.9(4) . . . . ?
C35 C29 C30 C25 177.5(2) . . . . ?
C28 C27 C31 C33 -50.4(4) . . . . ?
C26 C27 C31 C33 133.9(3) . . . . ?
C28 C27 C31 C34 70.4(4) . . . . ?
C26 C27 C31 C34 -105.3(3) . . . . ?
C28 C27 C31 C32 -172.1(3) . . . . ?
C26 C27 C31 C32 12.1(4) . . . . ?
C30 C29 C35 C37 66.7(9) . . . . ?
C28 C29 C35 C37 -113.8(9) . . . . ?
C30 C29 C35 C39 -122.5(3) . . . . ?
C28 C29 C35 C39 56.9(4) . . . . ?
C30 C29 C35 C41 1.3(4) . . . . ?
C28 C29 C35 C41 -179.3(3) . . . . ?
C30 C29 C35 C40 118.5(3) . . . . ?
C28 C29 C35 C40 -62.0(3) . . . . ?
C30 C29 C35 C36 -157.0(8) . . . . ?
C28 C29 C35 C36 22.5(8) . . . . ?
C30 C29 C35 C38 -53.7(7) . . . . ?
C28 C29 C35 C38 125.7(6) . . . . ?
C46 C42 C43 C44 0.5(3) . . . . ?
Fe4 C42 C43 C44 60.16(17) . . . . ?
Sn1 C42 C43 C44 175.48(18) . . . . ?
C46 C42 C43 C47 179.0(2) . . . . ?
Fe4 C42 C43 C47 -121.3(3) . . . . ?
Sn1 C42 C43 C47 -6.0(4) . . . . ?
C46 C42 C43 Fe4 -59.71(16) . . . . ?
Sn1 C42 C43 Fe4 115.3(2) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C47 C43 C44 C45 -179.4(2) . . . . ?
Fe4 C43 C44 C45 59.16(17) . . . . ?
C42 C43 C44 Fe4 -59.85(16) . . . . ?
C47 C43 C44 Fe4 121.4(2) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
Fe4 C44 C45 C46 59.10(17) . . . . ?
C43 C44 C45 Fe4 -58.43(17) . . . . ?
C44 C45 C46 C42 -0.4(3) . . . . ?
Fe4 C45 C46 C42 58.30(16) . . . . ?
C44 C45 C46 C64 175.6(2) . . . . ?
Fe4 C45 C46 C64 -125.7(2) . . . . ?
C44 C45 C46 Fe4 -58.67(17) . . . . ?
C43 C42 C46 C45 -0.1(3) . . . . ?
Fe4 C42 C46 C45 -59.08(16) . . . . ?
Sn1 C42 C46 C45 -175.77(16) . . . . ?
C43 C42 C46 C64 -175.7(2) . . . . ?
Fe4 C42 C46 C64 125.2(2) . . . . ?
Sn1 C42 C46 C64 8.5(3) . . . . ?
C43 C42 C46 Fe4 59.02(16) . . . . ?
Sn1 C42 C46 Fe4 -116.69(16) . . . . ?
C44 C43 C47 C48 -139.2(3) . . . . ?
C42 C43 C47 C48 42.4(4) . . . . ?
Fe4 C43 C47 C48 -51.3(4) . . . . ?
C44 C43 C47 C52 37.3(4) . . . . ?
C42 C43 C47 C52 -141.1(3) . . . . ?
Fe4 C43 C47 C52 125.3(2) . . . . ?
C52 C47 C48 C49 -1.4(4) . . . . ?
C43 C47 C48 C49 175.1(3) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C47 C48 C49 C53 179.5(3) . . . . ?
C48 C49 C50 C51 -0.3(5) . . . . ?
C53 C49 C50 C51 -178.4(3) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C49 C50 C51 C60 -178.3(3) . . . . ?
C50 C51 C52 C47 0.6(4) . . . . ?
C60 C51 C52 C47 178.3(3) . . . . ?
C48 C47 C52 C51 0.4(4) . . . . ?
C43 C47 C52 C51 -176.3(2) . . . . ?
C48 C49 C53 C58 -116.2(8) . . . . ?
C50 C49 C53 C58 62.0(8) . . . . ?
C48 C49 C53 C55 40.8(6) . . . . ?
C50 C49 C53 C55 -141.1(5) . . . . ?
C48 C49 C53 C59 170.3(4) . . . . ?
C50 C49 C53 C59 -11.6(5) . . . . ?
C48 C49 C53 C57 34.1(12) . . . . ?
C50 C49 C53 C57 -147.8(12) . . . . ?
C48 C49 C53 C54 -74.4(4) . . . . ?
C50 C49 C53 C54 103.7(4) . . . . ?
C48 C49 C53 C56 132.4(5) . . . . ?
C50 C49 C53 C56 -49.5(6) . . . . ?
C52 C51 C60 C63 163.6(3) . . . . ?
C50 C51 C60 C63 -18.8(4) . . . . ?
C52 C51 C60 C62 43.2(4) . . . . ?
C50 C51 C60 C62 -139.2(3) . . . . ?
C52 C51 C60 C61 -76.3(3) . . . . ?
C50 C51 C60 C61 101.3(3) . . . . ?
C45 C46 C64 C69 100.5(3) . . . . ?
C42 C46 C64 C69 -84.5(3) . . . . ?
Fe4 C46 C64 C69 9.3(4) . . . . ?
C45 C46 C64 C65 -75.6(3) . . . . ?
C42 C46 C64 C65 99.4(3) . . . . ?
Fe4 C46 C64 C65 -166.81(18) . . . . ?
C69 C64 C65 C66 0.0(4) . . . . ?
C46 C64 C65 C66 176.2(2) . . . . ?
C64 C65 C66 C67 0.0(4) . . . . ?
C64 C65 C66 C70 -177.1(2) . . . . ?
C65 C66 C67 C68 -0.3(4) . . . . ?
C70 C66 C67 C68 176.8(2) . . . . ?
C66 C67 C68 C69 0.7(4) . . . . ?
C66 C67 C68 C74 -174.6(2) . . . . ?
C65 C64 C69 C68 0.4(4) . . . . ?
C46 C64 C69 C68 -175.7(2) . . . . ?
C67 C68 C69 C64 -0.8(4) . . . . ?
C74 C68 C69 C64 174.7(2) . . . . ?
C65 C66 C70 C71 -10.6(4) . . . . ?
C67 C66 C70 C71 172.3(2) . . . . ?
C65 C66 C70 C73 -131.0(3) . . . . ?
C67 C66 C70 C73 52.0(3) . . . . ?
C65 C66 C70 C72 109.5(3) . . . . ?
C67 C66 C70 C72 -67.5(3) . . . . ?
C67 C68 C74 C77 103.5(3) . . . . ?
C69 C68 C74 C77 -71.8(3) . . . . ?
C67 C68 C74 C76 -136.9(2) . . . . ?
C69 C68 C74 C76 47.9(3) . . . . ?
C67 C68 C74 C75 -15.9(3) . . . . ?
C69 C68 C74 C75 168.8(2) . . . . ?
C82 C78 C79 C80 -0.8(3) . . . . ?
Fe2 C78 C79 C80 -59.82(17) . . . . ?
Sn2 C78 C79 C80 171.16(19) . . . . ?
C82 C78 C79 C88 177.0(3) . . . . ?
Fe2 C78 C79 C88 118.0(3) . . . . ?
Sn2 C78 C79 C88 -11.1(4) . . . . ?
C82 C78 C79 Fe2 59.01(16) . . . . ?
Sn2 C78 C79 Fe2 -129.0(2) . . . . ?
C78 C79 C80 C81 0.7(3) . . . . ?
C88 C79 C80 C81 -177.3(2) . . . . ?
Fe2 C79 C80 C81 -59.01(19) . . . . ?
C78 C79 C80 Fe2 59.70(17) . . . . ?
C88 C79 C80 Fe2 -118.3(2) . . . . ?
C79 C80 C81 C82 -0.3(3) . . . . ?
Fe2 C80 C81 C82 -58.80(17) . . . . ?
C79 C80 C81 Fe2 58.51(18) . . . . ?
C80 C81 C82 C78 -0.2(3) . . . . ?
Fe2 C81 C82 C78 -58.90(16) . . . . ?
C80 C81 C82 C102 -178.4(2) . . . . ?
Fe2 C81 C82 C102 122.9(2) . . . . ?
C80 C81 C82 Fe2 58.68(18) . . . . ?
C79 C78 C82 C81 0.6(3) . . . . ?
Fe2 C78 C82 C81 59.33(17) . . . . ?
Sn2 C78 C82 C81 -172.61(17) . . . . ?
C79 C78 C82 C102 178.7(2) . . . . ?
Fe2 C78 C82 C102 -122.6(2) . . . . ?
Sn2 C78 C82 C102 5.5(3) . . . . ?
C79 C78 C82 Fe2 -58.69(16) . . . . ?
Sn2 C78 C82 Fe2 128.07(16) . . . . ?
C87 C83 C84 C85 0.4(3) . . . . ?
Fe2 C83 C84 C85 59.9(2) . . . . ?
C87 C83 C84 Fe2 -59.6(2) . . . . ?
C83 C84 C85 C86 -0.4(4) . . . . ?
Fe2 C84 C85 C86 60.1(2) . . . . ?
C83 C84 C85 Fe2 -60.5(2) . . . . ?
C84 C85 C86 C87 0.2(4) . . . . ?
Fe2 C85 C86 C87 60.3(2) . . . . ?
C84 C85 C86 Fe2 -60.1(2) . . . . ?
C85 C86 C87 C83 0.0(4) . . . . ?
Fe2 C86 C87 C83 59.5(2) . . . . ?
C85 C86 C87 Fe2 -59.5(2) . . . . ?
C84 C83 C87 C86 -0.2(3) . . . . ?
Fe2 C83 C87 C86 -59.2(2) . . . . ?
C84 C83 C87 Fe2 59.0(2) . . . . ?
C80 C79 C88 C93 -29.4(4) . . . . ?
C78 C79 C88 C93 153.1(3) . . . . ?
Fe2 C79 C88 C93 -115.3(2) . . . . ?
C80 C79 C88 C89 146.1(3) . . . . ?
C78 C79 C88 C89 -31.4(4) . . . . ?
Fe2 C79 C88 C89 60.3(3) . . . . ?
C93 C88 C89 C90 1.9(4) . . . . ?
C79 C88 C89 C90 -173.6(2) . . . . ?
C88 C89 C90 C91 -0.9(4) . . . . ?
C88 C89 C90 C94 -179.2(2) . . . . ?
C89 C90 C91 C92 -0.6(4) . . . . ?
C94 C90 C91 C92 177.8(3) . . . . ?
C90 C91 C92 C93 1.0(4) . . . . ?
C90 C91 C92 C98 178.3(3) . . . . ?
C91 C92 C93 C88 0.1(4) . . . . ?
C98 C92 C93 C88 -177.3(3) . . . . ?
C89 C88 C93 C92 -1.5(4) . . . . ?
C79 C88 C93 C92 174.2(2) . . . . ?
C89 C90 C94 C97 -154.5(2) . . . . ?
C91 C90 C94 C97 27.2(3) . . . . ?
C89 C90 C94 C95 84.6(3) . . . . ?
C91 C90 C94 C95 -93.7(3) . . . . ?
C89 C90 C94 C96 -34.9(3) . . . . ?
C91 C90 C94 C96 146.9(3) . . . . ?
C91 C92 C98 C101 142.1(3) . . . . ?
C93 C92 C98 C101 -40.6(4) . . . . ?
C91 C92 C98 C99 20.7(4) . . . . ?
C93 C92 C98 C99 -162.0(3) . . . . ?
C91 C92 C98 C100 -98.7(3) . . . . ?
C93 C92 C98 C100 78.5(3) . . . . ?
C81 C82 C102 C107 -116.1(3) . . . . ?
C78 C82 C102 C107 66.1(4) . . . . ?
Fe2 C82 C102 C107 -26.1(4) . . . . ?
C81 C82 C102 C103 60.1(3) . . . . ?
C78 C82 C102 C103 -117.7(3) . . . . ?
Fe2 C82 C102 C103 150.1(2) . . . . ?
C107 C102 C103 C104 -0.1(4) . . . . ?
C82 C102 C103 C104 -176.5(2) . . . . ?
C102 C103 C104 C105 0.9(4) . . . . ?
C102 C103 C104 C108 179.0(2) . . . . ?
C103 C104 C105 C106 0.1(4) . . . . ?
C108 C104 C105 C106 -178.0(2) . . . . ?
C104 C105 C106 C107 -1.8(4) . . . . ?
C104 C105 C106 C112 171.6(2) . . . . ?
C103 C102 C107 C106 -1.6(4) . . . . ?
C82 C102 C107 C106 174.5(2) . . . . ?
C105 C106 C107 C102 2.6(4) . . . . ?
C112 C106 C107 C102 -171.0(2) . . . . ?
C103 C104 C108 C110 -4.2(4) . . . . ?
C105 C104 C108 C110 173.9(3) . . . . ?
C103 C104 C108 C109 -123.9(3) . . . . ?
C105 C104 C108 C109 54.2(3) . . . . ?
C103 C104 C108 C111 116.0(3) . . . . ?
C105 C104 C108 C111 -65.9(3) . . . . ?
C105 C106 C112 C114 138.9(3) . . . . ?
C107 C106 C112 C114 -47.9(3) . . . . ?
C105 C106 C112 C113 18.1(4) . . . . ?
C107 C106 C112 C113 -168.6(3) . . . . ?
C105 C106 C112 C115 -100.3(3) . . . . ?
C107 C106 C112 C115 72.9(3) . . . . ?
C120 C116 C117 C118 0.7(3) . . . . ?
Fe3 C116 C117 C118 59.39(17) . . . . ?
Sn2 C116 C117 C118 -173.68(16) . . . . ?
C120 C116 C117 C126 -177.3(2) . . . . ?
Fe3 C116 C117 C126 -118.6(2) . . . . ?
Sn2 C116 C117 C126 8.3(3) . . . . ?
C120 C116 C117 Fe3 -58.67(16) . . . . ?
Sn2 C116 C117 Fe3 126.93(15) . . . . ?
C116 C117 C118 C119 -0.4(3) . . . . ?
C126 C117 C118 C119 177.4(2) . . . . ?
Fe3 C117 C118 C119 58.55(17) . . . . ?
C116 C117 C118 Fe3 -58.99(17) . . . . ?
C126 C117 C118 Fe3 118.9(3) . . . . ?
C117 C118 C119 C120 0.0(3) . . . . ?
Fe3 C118 C119 C120 58.61(17) . . . . ?
C117 C118 C119 Fe3 -58.63(17) . . . . ?
C118 C119 C120 C116 0.5(3) . . . . ?
Fe3 C119 C120 C116 59.48(17) . . . . ?
C118 C119 C120 C143 -173.8(2) . . . . ?
Fe3 C119 C120 C143 -114.7(2) . . . . ?
C118 C119 C120 Fe3 -59.02(18) . . . . ?
C117 C116 C120 C119 -0.7(3) . . . . ?
Fe3 C116 C120 C119 -59.54(17) . . . . ?
Sn2 C116 C120 C119 171.9(2) . . . . ?
C117 C116 C120 C143 173.0(2) . . . . ?
Fe3 C116 C120 C143 114.2(3) . . . . ?
Sn2 C116 C120 C143 -14.3(4) . . . . ?
C117 C116 C120 Fe3 58.82(16) . . . . ?
Sn2 C116 C120 Fe3 -128.5(2) . . . . ?
C125 C121 C122 C123 0.3(3) . . . . ?
Fe3 C121 C122 C123 -59.2(2) . . . . ?
C125 C121 C122 Fe3 59.5(2) . . . . ?
C121 C122 C123 C124 -0.1(3) . . . . ?
Fe3 C122 C123 C124 -59.5(2) . . . . ?
C121 C122 C123 Fe3 59.4(2) . . . . ?
C122 C123 C124 C125 -0.1(3) . . . . ?
Fe3 C123 C124 C125 -59.8(2) . . . . ?
C122 C123 C124 Fe3 59.7(2) . . . . ?
C122 C121 C125 C124 -0.4(3) . . . . ?
Fe3 C121 C125 C124 59.1(2) . . . . ?
C122 C121 C125 Fe3 -59.4(2) . . . . ?
C123 C124 C125 C121 0.3(3) . . . . ?
Fe3 C124 C125 C121 -59.4(2) . . . . ?
C123 C124 C125 Fe3 59.7(2) . . . . ?
C118 C117 C126 C131 54.4(4) . . . . ?
C116 C117 C126 C131 -128.0(3) . . . . ?
Fe3 C117 C126 C131 145.2(2) . . . . ?
C118 C117 C126 C127 -126.4(3) . . . . ?
C116 C117 C126 C127 51.2(3) . . . . ?
Fe3 C117 C126 C127 -35.6(3) . . . . ?
C131 C126 C127 C128 -2.8(4) . . . . ?
C117 C126 C127 C128 178.0(2) . . . . ?
C126 C127 C128 C129 2.9(4) . . . . ?
C126 C127 C128 C132 -173.6(2) . . . . ?
C127 C128 C129 C130 -0.7(4) . . . . ?
C132 C128 C129 C130 175.9(2) . . . . ?
C128 C129 C130 C131 -1.6(4) . . . . ?
C128 C129 C130 C136 179.1(3) . . . . ?
C127 C126 C131 C130 0.4(4) . . . . ?
C117 C126 C131 C130 179.5(2) . . . . ?
C129 C130 C131 C126 1.8(4) . . . . ?
C136 C130 C131 C126 -179.0(2) . . . . ?
C127 C128 C132 C135 -127.2(3) . . . . ?
C129 C128 C132 C135 56.4(3) . . . . ?
C127 C128 C132 C133 -6.8(4) . . . . ?
C129 C128 C132 C133 176.7(2) . . . . ?
C127 C128 C132 C134 112.4(3) . . . . ?
C129 C128 C132 C134 -64.0(3) . . . . ?
C129 C130 C136 C141 -175.6(4) . . . . ?
C131 C130 C136 C141 5.2(5) . . . . ?
C129 C130 C136 C140 115.0(7) . . . . ?
C131 C130 C136 C140 -64.2(7) . . . . ?
C129 C130 C136 C139 -49.7(4) . . . . ?
C131 C130 C136 C139 131.0(4) . . . . ?
C129 C130 C136 C142 -15.2(6) . . . . ?
C131 C130 C136 C142 165.5(5) . . . . ?
C129 C130 C136 C137 64.5(4) . . . . ?
C131 C130 C136 C137 -114.7(3) . . . . ?
C129 C130 C136 C138 -130.4(6) . . . . ?
C131 C130 C136 C138 50.3(6) . . . . ?
C119 C120 C143 C148 148.3(3) . . . . ?
C116 C120 C143 C148 -24.5(4) . . . . ?
Fe3 C120 C143 C148 63.6(3) . . . . ?
C119 C120 C143 C144 -25.5(4) . . . . ?
C116 C120 C143 C144 161.7(3) . . . . ?
Fe3 C120 C143 C144 -110.2(2) . . . . ?
C148 C143 C144 C145 -2.2(4) . . . . ?
C120 C143 C144 C145 171.7(2) . . . . ?
C143 C144 C145 C146 0.6(4) . . . . ?
C143 C144 C145 C149 -176.0(2) . . . . ?
C144 C145 C146 C147 1.1(4) . . . . ?
C149 C145 C146 C147 177.8(3) . . . . ?
C145 C146 C147 C148 -1.1(5) . . . . ?
C145 C146 C147 C153 178.8(3) . . . . ?
C144 C143 C148 C147 2.2(4) . . . . ?
C120 C143 C148 C147 -171.5(3) . . . . ?
C146 C147 C148 C143 -0.6(4) . . . . ?
C153 C147 C148 C143 179.5(3) . . . . ?
C144 C145 C149 C150 -8.8(4) . . . . ?
C146 C145 C149 C150 174.7(3) . . . . ?
C144 C145 C149 C152 110.6(3) . . . . ?
C146 C145 C149 C152 -65.9(3) . . . . ?
C144 C145 C149 C151 -129.9(3) . . . . ?
C146 C145 C149 C151 53.6(4) . . . . ?
C146 C147 C153 C155 127.3(3) . . . . ?
C148 C147 C153 C155 -52.8(4) . . . . ?
C146 C147 C153 C154 7.2(5) . . . . ?
C148 C147 C153 C154 -172.9(4) . . . . ?
C146 C147 C153 C156 -113.6(3) . . . . ?
C148 C147 C153 C156 66.3(4) . . . . ?
C160 C157 C158 C159 0.0(3) . . . . ?
Fe4 C157 C158 C159 59.10(19) . . . . ?
C160 C157 C158 Fe4 -59.07(19) . . . . ?
C157 C158 C159 C161 0.0(3) . . . . ?
Fe4 C158 C159 C161 59.81(19) . . . . ?
C157 C158 C159 Fe4 -59.80(19) . . . . ?
C158 C157 C160 C161 -0.1(3) . . . . ?
Fe4 C157 C160 C161 -59.23(18) . . . . ?
C158 C157 C160 Fe4 59.16(19) . . . . ?
C157 C160 C161 C159 0.1(3) . . . . ?
Fe4 C160 C161 C159 -59.79(18) . . . . ?
C157 C160 C161 Fe4 59.87(18) . . . . ?
C158 C159 C161 C160 -0.1(3) . . . . ?
Fe4 C159 C161 C160 60.29(18) . . . . ?
C158 C159 C161 Fe4 -60.35(19) . . . . ?
C166 C162 C164 C165 -2(3) . . . . ?
C162 C164 C165 C163 13(3) . . . . ?
C167 C163 C165 C164 -11(3) . . . . ?
C164 C162 C166 C167 -9(3) . . . . ?
C165 C163 C167 C166 -2(3) . . . . ?
C162 C166 C167 C163 11(3) . . . . ?
