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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/1/57/50/1575062.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_1575062
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
'0.9(C76 H98 Fe2 Se4 Sn),0.1(C76 H98 Fe2 Se6 Sn) '
_chemical_formula_sum            'C76 H98 Fe2 Se4.2 Sn'
_chemical_formula_weight         1573.56
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 111.1850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7657(3)
_cell_length_b                   11.38190(10)
_cell_length_c                   25.9495(3)
_cell_measurement_reflns_used    144706
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.6220
_cell_measurement_theta_min      1.9180
_cell_volume                     7095.72(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            199309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.719
_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    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             3195
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+27.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12763
_reflns_number_total             13930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cifsrev.cif
_cod_data_source_block           compound6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C76 H98 Fe2 Se4.20 Sn'
_cod_database_code               1575062
_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   0.719
_shelx_estimated_absorpt_t_max   0.917
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 0.51639(17) 0.5558(4) 0.31903(15) 0.0218(5) Uani 0.7 1 d . U P A 1
Se1 Se 0.52502(7) 0.56131(17) 0.42196(8) 0.0333(4) Uani 0.7 1 d . . P A 1
Se2 Se 0.49360(3) 0.37037(8) 0.42819(3) 0.0490(2) Uani 0.7 1 d . . P A 1
Se3 Se 0.41379(6) 0.36816(13) 0.35037(5) 0.0390(3) Uani 0.7 1 d . . P A 1
Se4 Se 0.45570(13) 0.3733(3) 0.2827(2) 0.0230(6) Uani 0.7 1 d . . P A 1
C1 C 0.47819(15) 0.7031(3) 0.27299(17) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.41914(16) 0.7286(3) 0.25755(18) 0.0267(8) Uani 1 1 d . . . . .
C3 C 0.40140(16) 0.7982(4) 0.20895(18) 0.0290(9) Uani 1 1 d . . . . .
H1 H 0.364653 0.826379 0.190240 0.035 Uiso 1 1 calc R U . . .
C4 C 0.44737(17) 0.8186(4) 0.19311(18) 0.0293(9) Uani 1 1 d . . . . .
H2 H 0.446784 0.863084 0.161920 0.035 Uiso 1 1 calc R U . . .
C5 C 0.49508(16) 0.7617(4) 0.23151(17) 0.0273(8) Uani 1 1 d . . . . .
Fe1 Fe 0.46255(2) 0.88245(5) 0.26983(3) 0.02705(14) Uani 1 1 d . . . . .
C6 C 0.4880(2) 0.9615(4) 0.3467(2) 0.0404(11) Uani 1 1 d . . . . .
H3 H 0.500509 0.922231 0.381315 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4327(2) 0.9927(5) 0.3156(3) 0.0498(14) Uani 1 1 d . . . . .
H4 H 0.401259 0.977936 0.325553 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4319(2) 1.0492(4) 0.2674(3) 0.0499(14) Uani 1 1 d . . . . .
H5 H 0.399801 1.079274 0.239045 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4869(2) 1.0539(4) 0.2679(2) 0.0411(11) Uani 1 1 d . . . . .
H6 H 0.498257 1.087648 0.240220 0.049 Uiso 1 1 calc R U . . .
C10 C 0.52207(18) 0.9994(4) 0.3171(2) 0.0351(10) Uani 1 1 d . . . . .
H7 H 0.561230 0.989672 0.328325 0.042 Uiso 1 1 calc R U . . .
C11 C 0.38119(16) 0.6828(4) 0.28542(18) 0.0281(9) Uani 1 1 d . . . . .
C12 C 0.38885(18) 0.7115(4) 0.3397(2) 0.0341(10) Uani 1 1 d . . . . .
H8 H 0.419512 0.759261 0.360486 0.041 Uiso 1 1 calc R U . . .
C13 C 0.35175(19) 0.6707(4) 0.3642(2) 0.0385(11) Uani 1 1 d . . . . .
C14 C 0.30866(18) 0.5986(4) 0.3322(2) 0.0370(10) Uani 1 1 d . . . . .
H9 H 0.283367 0.569206 0.348146 0.044 Uiso 1 1 calc R U . . .
C15 C 0.30059(19) 0.5673(4) 0.2783(2) 0.0381(11) Uani 1 1 d . . . . .
C16 C 0.33715(18) 0.6127(4) 0.2549(2) 0.0355(10) Uani 1 1 d . . . . .
H10 H 0.331733 0.595202 0.217520 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3573(2) 0.6987(5) 0.4234(2) 0.0500(13) Uani 1 1 d . . . . .
C18 C 0.4057(3) 0.7824(7) 0.4511(2) 0.0660(18) Uani 1 1 d . . . . .
H11 H 0.408120 0.798506 0.489008 0.099 Uiso 1 1 calc R U . . .
H12 H 0.440534 0.746323 0.451865 0.099 Uiso 1 1 calc R U . . .
H13 H 0.399620 0.856152 0.430261 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3670(3) 0.5834(6) 0.4563(3) 0.0683(18) Uani 1 1 d . . . . .
H14 H 0.370693 0.600047 0.494472 0.102 Uiso 1 1 calc R U . . .
H15 H 0.335348 0.530615 0.439304 0.102 Uiso 1 1 calc R U . . .
H16 H 0.401135 0.545934 0.455942 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3038(2) 0.7571(6) 0.4243(2) 0.0549(14) Uani 1 1 d . . . . .
H17 H 0.307932 0.774628 0.462607 0.082 Uiso 1 1 calc R U . . .
H18 H 0.297046 0.830153 0.402946 0.082 Uiso 1 1 calc R U . . .
H19 H 0.272253 0.703624 0.408064 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2542(2) 0.4828(5) 0.2430(3) 0.0523(14) Uani 1 1 d . . . . .
C22 C 0.2811(3) 0.3755(6) 0.2278(3) 0.0711(19) Uani 1 1 d . . . . .
H20 H 0.305119 0.336127 0.261606 0.107 Uiso 1 1 calc R U . . .
H21 H 0.252062 0.321001 0.205874 0.107 Uiso 1 1 calc R U . . .
H22 H 0.303448 0.400326 0.206161 0.107 Uiso 1 1 calc R U . . .
C23 C 0.2187(2) 0.4386(6) 0.2750(3) 0.0657(17) Uani 1 1 d . . . . .
H23 H 0.242545 0.398193 0.308536 0.099 Uiso 1 1 calc R U . . .
H24 H 0.200292 0.505220 0.285046 0.099 Uiso 1 1 calc R U . . .
H25 H 0.190595 0.383773 0.251815 0.099 Uiso 1 1 calc R U . . .
C24 C 0.2169(2) 0.5448(6) 0.1914(3) 0.0658(17) Uani 1 1 d . . . . .
H26 H 0.239345 0.573621 0.170515 0.099 Uiso 1 1 calc R U . . .
H27 H 0.188769 0.489766 0.168432 0.099 Uiso 1 1 calc R U . . .
H28 H 0.198466 0.611213 0.201663 0.099 Uiso 1 1 calc R U . . .
C25 C 0.55006(16) 0.7575(3) 0.22313(17) 0.0265(8) Uani 1 1 d . . . . .
C26 C 0.59925(17) 0.7980(4) 0.26216(17) 0.0275(8) Uani 1 1 d . . . . .
H29 H 0.599622 0.825271 0.296896 0.033 Uiso 1 1 calc R U . . .
C27 C 0.64882(16) 0.7992(3) 0.25082(18) 0.0281(9) Uani 1 1 d . . . . .
C28 C 0.64668(17) 0.7529(3) 0.20086(19) 0.0290(9) Uani 1 1 d . . . . .
H30 H 0.680105 0.749862 0.193334 0.035 Uiso 1 1 calc R U . . .
C29 C 0.59763(17) 0.7100(4) 0.16070(19) 0.0306(9) Uani 1 1 d . . . . .
C30 C 0.54924(17) 0.7153(4) 0.17278(18) 0.0287(9) Uani 1 1 d . . . . .
H31 H 0.515051 0.689407 0.146017 0.034 Uiso 1 1 calc R U . . .
C31 C 0.70288(17) 0.8577(4) 0.28834(19) 0.0308(9) Uani 1 1 d . . . . .
C32 C 0.69923(19) 0.8999(4) 0.34284(19) 0.0380(10) Uani 1 1 d . . . . .
H32 H 0.667430 0.953148 0.335182 0.057 Uiso 1 1 calc R U . . .
H33 H 0.694358 0.832154 0.363959 0.057 Uiso 1 1 calc R U . . .
H34 H 0.733554 0.941464 0.364321 0.057 Uiso 1 1 calc R U . . .
C33 C 0.75285(19) 0.7749(4) 0.3017(2) 0.0445(12) Uani 1 1 d . . . . .
H35 H 0.755922 0.746785 0.267188 0.067 Uiso 1 1 calc R U . . .
H36 H 0.786904 0.817073 0.323362 0.067 Uiso 1 1 calc R U . . .
H37 H 0.747708 0.707763 0.323000 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7135(2) 0.9649(4) 0.2574(2) 0.0395(11) Uani 1 1 d . . . . .
H38 H 0.715988 0.939309 0.222264 0.059 Uiso 1 1 calc R U . . .
H39 H 0.682846 1.020988 0.250100 0.059 Uiso 1 1 calc R U . . .
H40 H 0.748532 1.002646 0.280025 0.059 Uiso 1 1 calc R U . . .
C35 C 0.59767(18) 0.6634(4) 0.10560(19) 0.0330(9) Uani 1 1 d . . . . .
C36 C 0.6398(2) 0.5641(5) 0.1154(2) 0.0499(13) Uani 1 1 d . . . . .
H41 H 0.629610 0.499790 0.135071 0.075 Uiso 1 1 calc R U . . .
H42 H 0.639798 0.535358 0.079812 0.075 Uiso 1 1 calc R U . . .
H43 H 0.676935 0.593114 0.137628 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6132(2) 0.7637(5) 0.0750(2) 0.0485(12) Uani 1 1 d . . . . .
H44 H 0.585993 0.827389 0.068811 0.073 Uiso 1 1 calc R U . . .
H45 H 0.650329 0.792999 0.097198 0.073 Uiso 1 1 calc R U . . .
H46 H 0.613191 0.735243 0.039381 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5407(2) 0.6144(6) 0.0683(2) 0.0529(14) Uani 1 1 d . . . . .
H47 H 0.512426 0.676130 0.061103 0.079 Uiso 1 1 calc R U . . .
H48 H 0.542867 0.587627 0.033268 0.079 Uiso 1 1 calc R U . . .
H49 H 0.530487 0.548156 0.086897 0.079 Uiso 1 1 calc R U . . .
C39 C 0.59308(15) 0.5162(3) 0.30714(16) 0.0230(8) Uani 1 1 d . . . . .
C40 C 0.64924(16) 0.5467(3) 0.34292(16) 0.0244(8) Uani 1 1 d . . . . .
C41 C 0.68545(16) 0.5090(4) 0.31531(17) 0.0264(8) Uani 1 1 d . . . . .
H50 H 0.724762 0.518062 0.329089 0.032 Uiso 1 1 calc R U . . .
C42 C 0.65396(16) 0.4568(4) 0.26497(17) 0.0275(8) Uani 1 1 d . . . . .
H51 H 0.668382 0.424828 0.239070 0.033 Uiso 1 1 calc R U . . .
C43 C 0.59663(16) 0.4592(3) 0.25874(16) 0.0249(8) Uani 1 1 d . . . . .
Fe2 Fe 0.64294(2) 0.36981(5) 0.32890(2) 0.02504(13) Uani 1 1 d . . . . .
C44 C 0.6076(2) 0.2479(4) 0.3633(2) 0.0481(13) Uani 1 1 d . . . . .
H52 H 0.571677 0.253875 0.365576 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6586(3) 0.2868(4) 0.4030(2) 0.0508(14) Uani 1 1 d . . . . .
H53 H 0.663201 0.323096 0.437305 0.061 Uiso 1 1 calc R U . . .
C46 C 0.7011(2) 0.2625(4) 0.3829(3) 0.0554(15) Uani 1 1 d . . . . .
H54 H 0.739419 0.280134 0.401029 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6778(2) 0.2093(4) 0.3327(3) 0.0519(14) Uani 1 1 d . . . . .
H55 H 0.697753 0.183739 0.310286 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6209(2) 0.1980(4) 0.3192(2) 0.0426(12) Uani 1 1 d . . . . .
H56 H 0.595434 0.163353 0.286558 0.051 Uiso 1 1 calc R U . . .
C49 C 0.67210(16) 0.5991(4) 0.39932(16) 0.0251(8) Uani 1 1 d . . . . .
C50 C 0.72470(17) 0.5593(4) 0.43433(17) 0.0280(8) Uani 1 1 d . . . . .
H57 H 0.742178 0.497884 0.421858 0.034 Uiso 1 1 calc R U . . .
C51 C 0.75199(18) 0.6066(4) 0.48642(18) 0.0321(9) Uani 1 1 d . . . . .
C52 C 0.72508(19) 0.6955(4) 0.50351(18) 0.0352(10) Uani 1 1 d . . . . .
H58 H 0.742871 0.728220 0.539274 0.042 Uiso 1 1 calc R U . . .
C53 C 0.67326(19) 0.7389(4) 0.47064(18) 0.0328(9) Uani 1 1 d . . . . .
C54 C 0.64703(18) 0.6897(4) 0.41783(17) 0.0287(9) Uani 1 1 d . . . . .
H59 H 0.611769 0.718648 0.394534 0.034 Uiso 1 1 calc R U . . .
C55 C 0.80987(19) 0.5661(5) 0.5239(2) 0.0402(11) Uani 1 1 d . . . . .
C56 C 0.8316(2) 0.4646(5) 0.4994(2) 0.0573(15) Uani 1 1 d . . . . .
H60 H 0.868658 0.441971 0.524873 0.086 Uiso 1 1 calc R U . . .
H61 H 0.806228 0.397495 0.493412 0.086 Uiso 1 1 calc R U . . .
H62 H 0.833816 0.488839 0.463995 0.086 Uiso 1 1 calc R U . . .
C57 C 0.8090(2) 0.5261(6) 0.5799(2) 0.0543(14) Uani 1 1 d . . . . .
H63 H 0.795125 0.590124 0.596705 0.081 Uiso 1 1 calc R U . . .
H64 H 0.784535 0.457670 0.574684 0.081 Uiso 1 1 calc R U . . .
H65 H 0.846779 0.504927 0.604291 0.081 Uiso 1 1 calc R U . . .
C58 C 0.8505(2) 0.6691(5) 0.5326(2) 0.0525(14) Uani 1 1 d . . . . .
H66 H 0.837306 0.735802 0.548437 0.079 Uiso 1 1 calc R U . . .
H67 H 0.887439 0.645274 0.557915 0.079 Uiso 1 1 calc R U . . .
H68 H 0.852599 0.692145 0.497037 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6468(2) 0.8404(5) 0.4915(2) 0.0467(12) Uani 1 1 d . . . . .
C60 C 0.5828(5) 0.8113(11) 0.4826(6) 0.064(4) Uani 0.506(10) 1 d . . P B 1
H69 H 0.563103 0.785793 0.444420 0.095 Uiso 0.506(10) 1 calc R U P B 1
H70 H 0.581485 0.748549 0.507997 0.095 Uiso 0.506(10) 1 calc R U P B 1
H71 H 0.564834 0.881911 0.490024 0.095 Uiso 0.506(10) 1 calc R U P B 1
C61 C 0.6413(5) 0.9509(8) 0.4514(4) 0.048(3) Uani 0.506(10) 1 d . . P B 1
H72 H 0.623171 0.926058 0.412883 0.072 Uiso 0.506(10) 1 calc R U P B 1
H73 H 0.619039 1.012300 0.459958 0.072 Uiso 0.506(10) 1 calc R U P B 1
H74 H 0.678487 0.981707 0.456916 0.072 Uiso 0.506(10) 1 calc R U P B 1
C62 C 0.6735(6) 0.8770(12) 0.5479(4) 0.064(4) Uani 0.506(10) 1 d . . P B 1
H75 H 0.652402 0.941972 0.555672 0.097 Uiso 0.506(10) 1 calc R U P B 1
H76 H 0.674702 0.811037 0.572552 0.097 Uiso 0.506(10) 1 calc R U P B 1
H77 H 0.711443 0.903194 0.553917 0.097 Uiso 0.506(10) 1 calc R U P B 1
C63 C 0.55297(16) 0.4042(4) 0.20985(16) 0.0245(8) Uani 1 1 d . . . . .
C64 C 0.49890(16) 0.4480(4) 0.18495(16) 0.0247(8) Uani 1 1 d . . . . .
H78 H 0.488161 0.515899 0.199947 0.030 Uiso 1 1 calc R U . . .
C65 C 0.46038(16) 0.3941(4) 0.13848(17) 0.0267(8) Uani 1 1 d . . . . .
C66 C 0.47737(17) 0.2962(4) 0.11638(17) 0.0282(9) Uani 1 1 d . . . . .
H79 H 0.451416 0.259056 0.084776 0.034 Uiso 1 1 calc R U . . .
C67 C 0.53140(17) 0.2509(4) 0.13919(17) 0.0285(9) Uani 1 1 d . . . . .
C68 C 0.56777(16) 0.3057(4) 0.18586(17) 0.0281(9) Uani 1 1 d . . . . .
H80 H 0.604400 0.275177 0.202362 0.034 Uiso 1 1 calc R U . . .
C69 C 0.39998(17) 0.4372(4) 0.11051(18) 0.0320(9) Uani 1 1 d . . . . .
C70 C 0.3600(2) 0.3388(5) 0.1126(3) 0.0504(14) Uani 1 1 d . . . . .
H81 H 0.367035 0.317978 0.151140 0.076 Uiso 1 1 calc R U . . .
H82 H 0.321509 0.365866 0.094985 0.076 Uiso 1 1 calc R U . . .
H83 H 0.366013 0.269726 0.092855 0.076 Uiso 1 1 calc R U . . .
C71 C 0.3892(2) 0.4700(5) 0.0505(2) 0.0469(13) Uani 1 1 d . . . . .
H84 H 0.396634 0.401894 0.031072 0.070 Uiso 1 1 calc R U . . .
H85 H 0.350321 0.494274 0.032428 0.070 Uiso 1 1 calc R U . . .
H86 H 0.413774 0.534926 0.049337 0.070 Uiso 1 1 calc R U . . .
C72 C 0.38800(18) 0.5454(4) 0.1394(2) 0.0383(11) Uani 1 1 d . . . . .
H87 H 0.394635 0.526471 0.178096 0.057 Uiso 1 1 calc R U . . .
H88 H 0.412564 0.609893 0.137743 0.057 Uiso 1 1 calc R U . . .
H89 H 0.349111 0.569241 0.120833 0.057 Uiso 1 1 calc R U . . .
C73 C 0.54814(19) 0.1430(4) 0.11354(19) 0.0340(10) Uani 1 1 d . . . . .
C74 C 0.6119(5) 0.1499(11) 0.1205(6) 0.066(2) Uani 0.536(8) 1 d . U P C 1
H90 H 0.634847 0.158509 0.159767 0.100 Uiso 0.536(8) 1 calc R U P C 1
H91 H 0.622513 0.077778 0.106158 0.100 Uiso 0.536(8) 1 calc R U P C 1
H92 H 0.617795 0.217653 0.099973 0.100 Uiso 0.536(8) 1 calc R U P C 1
C75 C 0.5473(6) 0.0392(10) 0.1490(6) 0.076(3) Uani 0.536(8) 1 d . U P C 1
H93 H 0.568587 0.057780 0.187792 0.113 Uiso 0.536(8) 1 calc R U P C 1
H94 H 0.508783 0.020848 0.144531 0.113 Uiso 0.536(8) 1 calc R U P C 1
H95 H 0.564082 -0.028753 0.137747 0.113 Uiso 0.536(8) 1 calc R U P C 1
C76 C 0.5179(6) 0.1302(13) 0.0535(6) 0.082(3) Uani 0.536(8) 1 d . U P C 1
H96 H 0.521344 0.202914 0.034726 0.123 Uiso 0.536(8) 1 calc R U P C 1
H97 H 0.533836 0.064807 0.039521 0.123 Uiso 0.536(8) 1 calc R U P C 1
H98 H 0.478538 0.114408 0.046305 0.123 Uiso 0.536(8) 1 calc R U P C 1
Sn2 Sn 0.5203(6) 0.5493(14) 0.3232(5) 0.0124(10) Uani 0.2 1 d . U P A 2
Se5 Se 0.4523(7) 0.3631(12) 0.2720(7) 0.051(5) Uani 0.2 1 d . . P A 2
Se6 Se 0.46090(13) 0.2798(2) 0.36409(14) 0.0517(7) Uani 0.2 1 d . . P A 2
Se7 Se 0.45062(12) 0.4431(2) 0.41086(13) 0.0482(7) Uani 0.2 1 d . . P A 2
Se8 Se 0.5324(3) 0.5263(6) 0.4177(3) 0.056(2) Uani 0.2 1 d . . P A 2
C77 C 0.5970(5) 0.8795(11) 0.4553(5) 0.056(4) Uani 0.494(10) 1 d . . P B 2
H99 H 0.583564 0.943891 0.472261 0.084 Uiso 0.494(10) 1 calc R U P B 2
H100 H 0.601766 0.907784 0.421621 0.084 Uiso 0.494(10) 1 calc R U P B 2
H101 H 0.569988 0.815106 0.446069 0.084 Uiso 0.494(10) 1 calc R U P B 2
C78 C 0.6408(5) 0.7899(12) 0.5474(5) 0.056(3) Uani 0.494(10) 1 d . . P B 2
H102 H 0.677147 0.762398 0.572591 0.085 Uiso 0.494(10) 1 calc R U P B 2
H103 H 0.627231 0.852313 0.565279 0.085 Uiso 0.494(10) 1 calc R U P B 2
H104 H 0.614341 0.724336 0.538071 0.085 Uiso 0.494(10) 1 calc R U P B 2
C79 C 0.6929(5) 0.9382(10) 0.5126(6) 0.063(4) Uani 0.494(10) 1 d . . P B 2
H105 H 0.727251 0.903402 0.538379 0.095 Uiso 0.494(10) 1 calc R U P B 2
H106 H 0.699925 0.972238 0.481122 0.095 Uiso 0.494(10) 1 calc R U P B 2
H107 H 0.680041 0.999860 0.531586 0.095 Uiso 0.494(10) 1 calc R U P B 2
C80 C 0.5544(8) 0.1851(14) 0.0609(7) 0.082(3) Uani 0.464(8) 1 d . U P C 2
H108 H 0.520014 0.224001 0.037577 0.122 Uiso 0.464(8) 1 calc R U P C 2
H109 H 0.585459 0.240692 0.069924 0.122 Uiso 0.464(8) 1 calc R U P C 2
H110 H 0.561825 0.117776 0.041000 0.122 Uiso 0.464(8) 1 calc R U P C 2
C81 C 0.5974(7) 0.0845(14) 0.1500(7) 0.080(3) Uani 0.464(8) 1 d . U P C 2
H111 H 0.591324 0.058911 0.183463 0.120 Uiso 0.464(8) 1 calc R U P C 2
H112 H 0.605385 0.015951 0.131249 0.120 Uiso 0.464(8) 1 calc R U P C 2
H113 H 0.629019 0.138866 0.160173 0.120 Uiso 0.464(8) 1 calc R U P C 2
C82 C 0.4994(6) 0.0532(13) 0.0935(8) 0.078(3) Uani 0.464(8) 1 d . U P C 2
H114 H 0.465820 0.092528 0.068701 0.118 Uiso 0.464(8) 1 calc R U P C 2
H115 H 0.509324 -0.011178 0.073725 0.118 Uiso 0.464(8) 1 calc R U P C 2
H116 H 0.492276 0.021575 0.125468 0.118 Uiso 0.464(8) 1 calc R U P C 2
Se9 Se 0.4713(4) 0.2309(7) 0.4007(5) 0.088(3) Uani 0.1 1 d . . P A 3
Se14 Se 0.5128(5) 0.6073(12) 0.4058(5) 0.072(3) Uani 0.1 1 d . . P A 3
Se10 Se 0.5709(5) 0.4815(9) 0.4529(5) 0.105(4) Uani 0.1 1 d . . P A 3
Se11 Se 0.5068(5) 0.3592(9) 0.4746(4) 0.108(3) Uani 0.1 1 d . . P A 3
Sn3 Sn 0.5149(5) 0.5260(7) 0.3151(5) 0.0183(11) Uani 0.1 1 d . U P A 3
Se12 Se 0.4059(6) 0.3504(13) 0.3284(5) 0.067(3) Uani 0.1 1 d . . P A 3
Se13 Se 0.4497(11) 0.381(3) 0.2909(12) 0.039(7) Uani 0.1 1 d . . P A 3
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
C1 Sn1 C39 110.7(2) . . ?
C1 Sn1 Se4 110.0(2) . . ?
C39 Sn1 Se4 104.3(2) . . ?
C1 Sn1 Se1 114.6(2) . . ?
C39 Sn1 Se1 114.19(19) . . ?
Se4 Sn1 Se1 102.18(19) . . ?
Se2 Se1 Sn1 98.34(12) . . ?
Se3 Se2 Se1 99.83(6) . . ?
Se2 Se3 Se4 98.48(10) . . ?
Se3 Se4 Sn1 97.4(2) . . ?
C2 C1 C5 105.5(3) . . ?
C2 C1 Fe1 68.0(2) . . ?
C5 C1 Fe1 68.1(2) . . ?
C2 C1 Sn1 123.2(3) . . ?
C5 C1 Sn1 125.8(3) . . ?
Fe1 C1 Sn1 149.0(2) . . ?
C2 C1 Sn2 124.0(4) . . ?
C5 C1 Sn2 125.5(4) . . ?
Fe1 C1 Sn2 147.8(4) . . ?
C2 C1 Sn3 120.6(4) . . ?
C5 C1 Sn3 124.3(4) . . ?
Fe1 C1 Sn3 155.7(3) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 C11 124.4(4) . . ?
C1 C2 C11 126.5(4) . . ?
C3 C2 Fe1 69.0(2) . . ?
C1 C2 Fe1 70.6(2) . . ?
C11 C2 Fe1 129.6(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 Fe1 70.2(2) . . ?
C4 C3 H1 125.8 . . ?
C2 C3 H1 125.8 . . ?
Fe1 C3 H1 126.2 . . ?
C3 C4 C5 109.0(4) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 Fe1 70.4(2) . . ?
C3 C4 H2 125.5 . . ?
C5 C4 H2 125.5 . . ?
Fe1 C4 H2 125.9 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 C25 122.0(4) . . ?
C1 C5 C25 129.6(4) . . ?
C4 C5 Fe1 68.5(2) . . ?
C1 C5 Fe1 70.4(2) . . ?
C25 C5 Fe1 131.5(3) . . ?
C4 Fe1 C3 40.69(16) . . ?
C4 Fe1 C2 68.74(17) . . ?
C3 Fe1 C2 40.84(17) . . ?
C4 Fe1 C5 41.11(16) . . ?
C3 Fe1 C5 69.05(16) . . ?
C2 Fe1 C5 69.21(16) . . ?
C4 Fe1 C8 111.6(2) . . ?
C3 Fe1 C8 103.40(19) . . ?
C2 Fe1 C8 127.39(18) . . ?
C5 Fe1 C8 146.0(2) . . ?
C4 Fe1 C9 105.7(2) . . ?
C3 Fe1 C9 126.09(19) . . ?
C2 Fe1 C9 165.01(18) . . ?
C5 Fe1 C9 116.35(19) . . ?
C8 Fe1 C9 40.3(2) . . ?
C4 Fe1 C7 143.9(2) . . ?
C3 Fe1 C7 113.01(19) . . ?
C2 Fe1 C7 108.38(18) . . ?
C5 Fe1 C7 174.0(2) . . ?
C8 Fe1 C7 39.9(2) . . ?
C9 Fe1 C7 67.4(2) . . ?
C4 Fe1 C10 130.87(18) . . ?
C3 Fe1 C10 165.87(19) . . ?
C2 Fe1 C10 153.29(18) . . ?
C5 Fe1 C10 112.01(17) . . ?
C8 Fe1 C10 67.46(19) . . ?
C9 Fe1 C10 40.10(19) . . ?
C7 Fe1 C10 67.49(19) . . ?
C4 Fe1 C6 171.23(18) . . ?
C3 Fe1 C6 147.71(18) . . ?
C2 Fe1 C6 119.32(19) . . ?
C5 Fe1 C6 135.96(18) . . ?
C8 Fe1 C6 67.1(2) . . ?
C9 Fe1 C6 67.4(2) . . ?
C7 Fe1 C6 39.9(2) . . ?
C10 Fe1 C6 40.36(19) . . ?
C4 Fe1 C1 69.58(17) . . ?
C3 Fe1 C1 69.54(16) . . ?
C2 Fe1 C1 41.40(14) . . ?
C5 Fe1 C1 41.48(16) . . ?
C8 Fe1 C1 168.36(18) . . ?
C9 Fe1 C1 151.33(17) . . ?
C7 Fe1 C1 133.2(2) . . ?
C10 Fe1 C1 121.20(17) . . ?
C6 Fe1 C1 113.62(19) . . ?
C7 C6 C10 108.0(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C10 C6 Fe1 69.8(3) . . ?
C7 C6 H3 126.0 . . ?
C10 C6 H3 126.0 . . ?
Fe1 C6 H3 126.1 . . ?
C8 C7 C6 108.2(4) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 Fe1 70.4(3) . . ?
C8 C7 H4 125.9 . . ?
C6 C7 H4 125.9 . . ?
Fe1 C7 H4 125.6 . . ?
C7 C8 C9 108.5(5) . . ?
C7 C8 Fe1 70.5(3) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 H5 125.7 . . ?
C9 C8 H5 125.7 . . ?
Fe1 C8 H5 125.2 . . ?
C10 C9 C8 107.8(5) . . ?
C10 C9 Fe1 70.3(3) . . ?
C8 C9 Fe1 69.5(3) . . ?
C10 C9 H6 126.1 . . ?
C8 C9 H6 126.1 . . ?
Fe1 C9 H6 125.6 . . ?
C9 C10 C6 107.5(4) . . ?
C9 C10 Fe1 69.6(2) . . ?
C6 C10 Fe1 69.9(2) . . ?
C9 C10 H7 126.3 . . ?
C6 C10 H7 126.3 . . ?
Fe1 C10 H7 125.9 . . ?
C16 C11 C12 120.3(4) . . ?
C16 C11 C2 117.9(4) . . ?
C12 C11 C2 121.8(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H8 119.6 . . ?
C13 C12 H8 119.6 . . ?
C14 C13 C12 116.9(4) . . ?
C14 C13 C17 119.4(4) . . ?
C12 C13 C17 123.7(5) . . ?
C15 C14 C13 123.5(4) . . ?
C15 C14 H9 118.2 . . ?
C13 C14 H9 118.2 . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 C21 123.9(4) . . ?
C16 C15 C21 118.2(4) . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 H10 119.6 . . ?
C15 C16 H10 119.6 . . ?
C13 C17 C18 111.7(5) . . ?
C13 C17 C19 108.5(5) . . ?
C18 C17 C19 109.3(5) . . ?
C13 C17 C20 110.3(4) . . ?
C18 C17 C20 107.9(5) . . ?
C19 C17 C20 109.1(5) . . ?
C17 C18 H11 109.5 . . ?
C17 C18 H12 109.5 . . ?
H11 C18 H12 109.5 . . ?
C17 C18 H13 109.5 . . ?
H11 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C17 C19 Se10 135.6(5) . 3_666 ?
C17 C19 H14 109.5 . . ?
Se10 C19 H14 44.7 3_666 . ?
C17 C19 H15 109.5 . . ?
Se10 C19 H15 113.4 3_666 . ?
H14 C19 H15 109.5 . . ?
C17 C19 H16 109.5 . . ?
Se10 C19 H16 66.3 3_666 . ?
H14 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C17 C20 H17 109.5 . . ?
C17 C20 H18 109.5 . . ?
H17 C20 H18 109.5 . . ?
C17 C20 H19 109.5 . . ?
H17 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C24 C21 C23 108.9(5) . . ?
C24 C21 C22 110.3(6) . . ?
C23 C21 C22 107.1(5) . . ?
C24 C21 C15 109.9(5) . . ?
C23 C21 C15 111.7(5) . . ?
C22 C21 C15 108.9(4) . . ?
C21 C22 H20 109.5 . . ?
C21 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C21 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C21 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C21 C24 H26 109.5 . . ?
C21 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
H26 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C26 C25 C30 120.2(4) . . ?
C26 C25 C5 122.9(4) . . ?
C30 C25 C5 116.8(4) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H29 119.7 . . ?
C27 C26 H29 119.7 . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C31 118.7(4) . . ?
C26 C27 C31 123.7(4) . . ?
C27 C28 C29 123.3(4) . . ?
C27 C28 H30 118.3 . . ?
C29 C28 H30 118.3 . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C35 122.0(4) . . ?
C28 C29 C35 120.8(4) . . ?
C25 C30 C29 121.2(4) . . ?
C25 C30 H31 119.4 . . ?
C29 C30 H31 119.4 . . ?
C32 C31 C33 108.2(4) . . ?
C32 C31 C27 112.2(3) . . ?
C33 C31 C27 111.9(4) . . ?
C32 C31 C34 108.4(4) . . ?
C33 C31 C34 108.2(4) . . ?
C27 C31 C34 107.8(4) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H33 109.5 . . ?
H32 C32 H33 109.5 . . ?
C31 C32 H34 109.5 . . ?
H32 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C31 C33 H35 109.5 . . ?
C31 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
H35 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C31 C34 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C36 C35 C37 109.8(4) . . ?
C36 C35 C29 110.1(4) . . ?
C37 C35 C29 108.5(4) . . ?
C36 C35 C38 107.2(4) . . ?
C37 C35 C38 108.3(4) . . ?
C29 C35 C38 113.0(4) . . ?
C35 C36 H41 109.5 . . ?
C35 C36 H42 109.5 . . ?
H41 C36 H42 109.5 . . ?
C35 C36 H43 109.5 . . ?
H41 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
C35 C37 H44 109.5 . . ?
C35 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C35 C37 H46 109.5 . . ?
H44 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
C35 C38 H47 109.5 . . ?
C35 C38 H48 109.5 . . ?
H47 C38 H48 109.5 . . ?
C35 C38 H49 109.5 . . ?
H47 C38 H49 109.5 . . ?
H48 C38 H49 109.5 . . ?
C43 C39 C40 107.6(3) . . ?
C43 C39 Fe2 69.2(2) . . ?
C40 C39 Fe2 68.8(2) . . ?
C43 C39 Sn2 126.5(5) . . ?
C40 C39 Sn2 125.9(5) . . ?
Fe2 C39 Sn2 127.3(4) . . ?
C43 C39 Sn3 118.2(4) . . ?
C40 C39 Sn3 134.0(4) . . ?
Fe2 C39 Sn3 122.9(3) . . ?
C43 C39 Sn1 124.6(3) . . ?
C40 C39 Sn1 127.8(3) . . ?
Fe2 C39 Sn1 130.2(2) . . ?
C41 C40 C39 106.7(3) . . ?
C41 C40 C49 120.9(3) . . ?
C39 C40 C49 132.3(3) . . ?
C41 C40 Fe2 68.9(2) . . ?
C39 C40 Fe2 69.7(2) . . ?
C49 C40 Fe2 123.1(3) . . ?
C42 C41 C40 109.4(3) . . ?
C42 C41 Fe2 70.3(2) . . ?
C40 C41 Fe2 69.9(2) . . ?
C42 C41 H50 125.3 . . ?
C40 C41 H50 125.3 . . ?
Fe2 C41 H50 126.1 . . ?
C41 C42 C43 109.0(3) . . ?
C41 C42 Fe2 69.5(2) . . ?
C43 C42 Fe2 70.0(2) . . ?
C41 C42 H51 125.5 . . ?
C43 C42 H51 125.5 . . ?
Fe2 C42 H51 126.5 . . ?
C42 C43 C39 107.4(3) . . ?
C42 C43 C63 121.2(4) . . ?
C39 C43 C63 131.3(3) . . ?
C42 C43 Fe2 69.1(2) . . ?
C39 C43 Fe2 69.5(2) . . ?
C63 C43 Fe2 124.3(3) . . ?
C47 Fe2 C48 40.0(2) . . ?
C47 Fe2 C41 117.09(19) . . ?
C48 Fe2 C41 151.26(19) . . ?
C47 Fe2 C44 67.9(2) . . ?
C48 Fe2 C44 41.1(2) . . ?
C41 Fe2 C44 164.7(2) . . ?
C47 Fe2 C42 106.7(2) . . ?
C48 Fe2 C42 118.87(19) . . ?
C41 Fe2 C42 40.20(16) . . ?
C44 Fe2 C42 154.8(2) . . ?
C47 Fe2 C40 151.22(19) . . ?
C48 Fe2 C40 166.99(19) . . ?
C41 Fe2 C40 41.20(15) . . ?
C44 Fe2 C40 127.86(19) . . ?
C42 Fe2 C40 68.93(16) . . ?
C47 Fe2 C46 39.1(2) . . ?
C48 Fe2 C46 67.1(2) . . ?
C41 Fe2 C46 106.1(2) . . ?
C44 Fe2 C46 68.0(2) . . ?
C42 Fe2 C46 124.4(2) . . ?
C40 Fe2 C46 118.39(19) . . ?
C47 Fe2 C45 66.7(2) . . ?
C48 Fe2 C45 67.8(2) . . ?
C41 Fe2 C45 126.0(2) . . ?
C44 Fe2 C45 40.6(2) . . ?
C42 Fe2 C45 161.9(2) . . ?
C40 Fe2 C45 108.18(18) . . ?
C46 Fe2 C45 40.0(2) . . ?
C47 Fe2 C43 126.7(2) . . ?
C48 Fe2 C43 108.76(18) . . ?
C41 Fe2 C43 68.62(16) . . ?
C44 Fe2 C43 121.24(19) . . ?
C42 Fe2 C43 40.85(15) . . ?
C40 Fe2 C43 69.64(16) . . ?
C46 Fe2 C43 162.1(2) . . ?
C45 Fe2 C43 156.5(2) . . ?
C47 Fe2 C39 165.6(2) . . ?
C48 Fe2 C39 129.00(19) . . ?
C41 Fe2 C39 69.03(15) . . ?
C44 Fe2 C39 109.81(18) . . ?
C42 Fe2 C39 68.87(15) . . ?
C40 Fe2 C39 41.48(15) . . ?
C46 Fe2 C39 154.6(2) . . ?
C45 Fe2 C39 121.6(2) . . ?
C43 Fe2 C39 41.24(15) . . ?
C45 C44 C48 106.1(5) . . ?
C45 C44 Fe2 70.1(3) . . ?
C48 C44 Fe2 69.1(3) . . ?
C45 C44 H52 126.9 . . ?
C48 C44 H52 126.9 . . ?
Fe2 C44 H52 125.4 . . ?
C46 C45 C44 108.2(5) . . ?
C46 C45 Fe2 69.9(3) . . ?
C44 C45 Fe2 69.2(3) . . ?
C46 C45 H53 125.9 . . ?
C44 C45 H53 125.9 . . ?
Fe2 C45 H53 126.6 . . ?
C47 C46 C45 108.1(5) . . ?
C47 C46 Fe2 69.6(3) . . ?
C45 C46 Fe2 70.1(3) . . ?
C47 C46 H54 125.9 . . ?
C45 C46 H54 125.9 . . ?
Fe2 C46 H54 126.0 . . ?
C46 C47 C48 110.0(5) . . ?
C46 C47 Fe2 71.3(3) . . ?
C48 C47 Fe2 70.1(3) . . ?
C46 C47 H55 125.0 . . ?
C48 C47 H55 125.0 . . ?
Fe2 C47 H55 125.2 . . ?
C47 C48 C44 107.5(5) . . ?
C47 C48 Fe2 69.8(3) . . ?
C44 C48 Fe2 69.8(3) . . ?
C47 C48 H56 126.3 . . ?
C44 C48 H56 126.3 . . ?
Fe2 C48 H56 125.7 . . ?
C54 C49 C50 118.3(4) . . ?
C54 C49 C40 124.6(4) . . ?
C50 C49 C40 116.9(4) . . ?
C51 C50 C49 122.4(4) . . ?
C51 C50 H57 118.8 . . ?
C49 C50 H57 118.8 . . ?
C50 C51 C52 117.3(4) . . ?
C50 C51 C55 122.6(4) . . ?
C52 C51 C55 120.1(4) . . ?
C51 C52 C53 122.9(4) . . ?
C51 C52 H58 118.5 . . ?
C53 C52 H58 118.5 . . ?
C52 C53 C54 118.3(4) . . ?
C52 C53 C59 120.0(4) . . ?
C54 C53 C59 121.7(4) . . ?
C49 C54 C53 120.8(4) . . ?
C49 C54 H59 119.6 . . ?
C53 C54 H59 119.6 . . ?
C56 C55 C51 112.6(4) . . ?
C56 C55 C57 107.8(5) . . ?
C51 C55 C57 110.4(4) . . ?
C56 C55 C58 108.0(5) . . ?
C51 C55 C58 108.7(4) . . ?
C57 C55 C58 109.3(4) . . ?
C55 C56 H60 109.5 . . ?
C55 C56 H61 109.5 . . ?
H60 C56 H61 109.5 . . ?
C55 C56 H62 109.5 . . ?
H60 C56 H62 109.5 . . ?
H61 C56 H62 109.5 . . ?
C55 C57 H63 109.5 . . ?
C55 C57 H64 109.5 . . ?
H63 C57 H64 109.5 . . ?
C55 C57 H65 109.5 . . ?
H63 C57 H65 109.5 . . ?
H64 C57 H65 109.5 . . ?
C55 C58 H66 109.5 . . ?
C55 C58 H67 109.5 . . ?
H66 C58 H67 109.5 . . ?
C55 C58 H68 109.5 . . ?
H66 C58 H68 109.5 . . ?
H67 C58 H68 109.5 . . ?
C77 C59 C53 115.4(6) . . ?
C62 C59 C53 118.0(6) . . ?
C77 C59 C79 114.3(8) . . ?
C53 C59 C79 106.3(6) . . ?
C62 C59 C61 109.3(8) . . ?
C53 C59 C61 107.8(5) . . ?
C62 C59 C60 107.0(8) . . ?
C53 C59 C60 110.8(6) . . ?
C61 C59 C60 102.8(7) . . ?
C77 C59 C78 111.3(8) . . ?
C53 C59 C78 104.3(5) . . ?
C79 C59 C78 104.1(8) . . ?
C59 C60 H69 109.5 . . ?
C59 C60 H70 109.5 . . ?
H69 C60 H70 109.5 . . ?
C59 C60 H71 109.5 . . ?
H69 C60 H71 109.5 . . ?
H70 C60 H71 109.5 . . ?
C59 C61 H72 109.5 . . ?
C59 C61 H73 109.5 . . ?
H72 C61 H73 109.5 . . ?
C59 C61 H74 109.5 . . ?
H72 C61 H74 109.5 . . ?
H73 C61 H74 109.5 . . ?
C59 C62 H75 109.5 . . ?
C59 C62 H76 109.5 . . ?
H75 C62 H76 109.5 . . ?
C59 C62 H77 109.5 . . ?
H75 C62 H77 109.5 . . ?
H76 C62 H77 109.5 . . ?
C64 C63 C68 117.8(4) . . ?
C64 C63 C43 124.1(4) . . ?
C68 C63 C43 118.0(3) . . ?
C65 C64 C63 121.3(4) . . ?
C65 C64 H78 119.3 . . ?
C63 C64 H78 119.3 . . ?
C66 C65 C64 118.4(4) . . ?
C66 C65 C69 118.4(4) . . ?
C64 C65 C69 123.2(4) . . ?
C65 C66 C67 122.2(4) . . ?
C65 C66 H79 118.9 . . ?
C67 C66 H79 118.9 . . ?
C68 C67 C66 117.3(4) . . ?
C68 C67 C73 122.3(4) . . ?
C66 C67 C73 120.4(4) . . ?
C67 C68 C63 122.9(4) . . ?
C67 C68 H80 118.6 . . ?
C63 C68 H80 118.6 . . ?
C71 C69 C72 108.0(4) . . ?
C71 C69 C70 109.7(4) . . ?
C72 C69 C70 108.3(4) . . ?
C71 C69 C65 109.8(4) . . ?
C72 C69 C65 112.0(3) . . ?
C70 C69 C65 109.1(4) . . ?
C69 C70 H81 109.5 . . ?
C69 C70 H82 109.5 . . ?
H81 C70 H82 109.5 . . ?
C69 C70 H83 109.5 . . ?
H81 C70 H83 109.5 . . ?
H82 C70 H83 109.5 . . ?
C69 C71 H84 109.5 . . ?
C69 C71 H85 109.5 . . ?
H84 C71 H85 109.5 . . ?
C69 C71 H86 109.5 . . ?
H84 C71 H86 109.5 . . ?
H85 C71 H86 109.5 . . ?
C69 C72 H87 109.5 . . ?
C69 C72 H88 109.5 . . ?
H87 C72 H88 109.5 . . ?
C69 C72 H89 109.5 . . ?
H87 C72 H89 109.5 . . ?
H88 C72 H89 109.5 . . ?
C76 C73 C75 116.8(9) . . ?
C81 C73 C80 112.6(10) . . ?
C81 C73 C67 113.8(6) . . ?
C76 C73 C67 114.4(5) . . ?
C75 C73 C67 107.2(5) . . ?
C80 C73 C67 106.1(6) . . ?
C81 C73 C82 109.2(10) . . ?
C80 C73 C82 104.1(10) . . ?
C67 C73 C82 110.6(6) . . ?
C76 C73 C74 104.7(8) . . ?
C75 C73 C74 102.2(8) . . ?
C67 C73 C74 110.7(5) . . ?
C73 C74 H90 109.5 . . ?
C73 C74 H91 109.5 . . ?
H90 C74 H91 109.5 . . ?
C73 C74 H92 109.5 . . ?
H90 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C73 C75 H93 109.5 . . ?
C73 C75 H94 109.5 . . ?
H93 C75 H94 109.5 . . ?
C73 C75 H95 109.5 . . ?
H93 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C73 C76 H96 109.5 . . ?
C73 C76 H97 109.5 . . ?
H96 C76 H97 109.5 . . ?
C73 C76 H98 109.5 . . ?
H96 C76 H98 109.5 . . ?
H97 C76 H98 109.5 . . ?
C39 Sn2 C1 107.9(5) . . ?
C39 Sn2 Se8 113.2(6) . . ?
C1 Sn2 Se8 123.2(7) . . ?
C39 Sn2 Se5 102.9(7) . . ?
C1 Sn2 Se5 103.4(6) . . ?
Se8 Sn2 Se5 103.7(6) . . ?
Se6 Se5 Sn2 90.5(6) . . ?
Se7 Se6 Se5 102.2(4) . . ?
Se8 Se7 Se6 95.65(18) . . ?
Se7 Se8 Sn2 101.3(5) . . ?
C59 C77 H99 109.5 . . ?
C59 C77 H100 109.5 . . ?
H99 C77 H100 109.5 . . ?
C59 C77 H101 109.5 . . ?
H99 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C59 C78 H102 109.5 . . ?
C59 C78 H103 109.5 . . ?
H102 C78 H103 109.5 . . ?
C59 C78 H104 109.5 . . ?
H102 C78 H104 109.5 . . ?
H103 C78 H104 109.5 . . ?
C59 C79 H105 109.5 . . ?
C59 C79 H106 109.5 . . ?
H105 C79 H106 109.5 . . ?
C59 C79 H107 109.5 . . ?
H105 C79 H107 109.5 . . ?
H106 C79 H107 109.5 . . ?
C73 C80 H108 109.5 . . ?
C73 C80 H109 109.5 . . ?
H108 C80 H109 109.5 . . ?
C73 C80 H110 109.5 . . ?
H108 C80 H110 109.5 . . ?
H109 C80 H110 109.5 . . ?
C73 C81 H111 109.5 . . ?
C73 C81 H112 109.5 . . ?
H111 C81 H112 109.5 . . ?
C73 C81 H113 109.5 . . ?
H111 C81 H113 109.5 . . ?
H112 C81 H113 109.5 . . ?
C73 C82 H114 109.5 . . ?
C73 C82 H115 109.5 . . ?
H114 C82 H115 109.5 . . ?
C73 C82 H116 109.5 . . ?
H114 C82 H116 109.5 . . ?
H115 C82 H116 109.5 . . ?
Se11 Se9 Se12 104.0(5) . . ?
Se10 Se14 Sn3 92.3(6) . . ?
Se14 Se10 Se11 97.2(6) . . ?
Se9 Se11 Se10 105.9(4) . . ?
C39 Sn3 Se13 124.9(8) . . ?
C39 Sn3 C1 104.0(5) . . ?
Se13 Sn3 C1 111.5(8) . . ?
C39 Sn3 Se14 116.8(5) . . ?
Se13 Sn3 Se14 105.0(9) . . ?
C1 Sn3 Se14 88.8(5) . . ?
Se13 Se12 Se9 97.5(11) . . ?
Se12 Se13 Sn3 122.9(17) . . ?
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 C1 2.087(6) . ?
Sn1 C39 2.155(6) . ?
Sn1 Se4 2.566(6) . ?
Sn1 Se1 2.600(4) . ?
Se1 Se2 2.345(2) . ?
Se2 Se3 2.3035(15) . ?
Se3 Se4 2.370(6) . ?
C1 C2 1.456(5) . ?
C1 C5 1.460(6) . ?
C1 Fe1 2.077(4) . ?
C1 Sn2 2.218(14) . ?
C1 Sn3 2.324(12) . ?
C2 C3 1.418(6) . ?
C2 C11 1.504(6) . ?
C2 Fe1 2.040(4) . ?
C3 C4 1.406(6) . ?
C3 Fe1 2.024(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.428(6) . ?
C4 Fe1 2.020(4) . ?
C4 H2 0.9500 . ?
C5 C25 1.510(5) . ?
C5 Fe1 2.045(4) . ?
Fe1 C8 2.047(5) . ?
Fe1 C9 2.055(4) . ?
Fe1 C7 2.058(5) . ?
Fe1 C10 2.065(4) . ?
Fe1 C6 2.067(5) . ?
C6 C7 1.406(7) . ?
C6 C10 1.426(7) . ?
C6 H3 0.9500 . ?
C7 C8 1.400(8) . ?
C7 H4 0.9500 . ?
C8 C9 1.413(7) . ?
C8 H5 0.9500 . ?
C9 C10 1.413(7) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
C11 C16 1.379(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.405(6) . ?
C12 H8 0.9500 . ?
C13 C14 1.389(7) . ?
C13 C17 1.524(7) . ?
C14 C15 1.386(7) . ?
C14 H9 0.9500 . ?
C15 C16 1.391(6) . ?
C15 C21 1.550(7) . ?
C16 H10 0.9500 . ?
C17 C18 1.527(8) . ?
C17 C19 1.535(8) . ?
C17 C20 1.540(7) . ?
C18 H11 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C19 Se10 2.437(16) 3_666 ?
C19 H14 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C20 H17 0.9800 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C21 C24 1.512(9) . ?
C21 C23 1.523(8) . ?
C21 C22 1.526(8) . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C25 C26 1.385(6) . ?
C25 C30 1.385(6) . ?
C26 C27 1.410(5) . ?
C26 H29 0.9500 . ?
C27 C28 1.382(6) . ?
C27 C31 1.533(6) . ?
C28 C29 1.403(6) . ?
C28 H30 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C35 1.525(6) . ?
C30 H31 0.9500 . ?
C31 C32 1.528(6) . ?
C31 C33 1.531(6) . ?
C31 C34 1.539(6) . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 C36 1.523(6) . ?
C35 C37 1.524(7) . ?
C35 C38 1.542(7) . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C36 H43 0.9800 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C38 H47 0.9800 . ?
C38 H48 0.9800 . ?
C38 H49 0.9800 . ?
C39 C43 1.446(5) . ?
C39 C40 1.451(5) . ?
C39 Fe2 2.054(4) . ?
C39 Sn2 2.097(14) . ?
C39 Sn3 2.101(14) . ?
C40 C41 1.432(5) . ?
C40 C49 1.490(6) . ?
C40 Fe2 2.042(4) . ?
C41 C42 1.397(6) . ?
C41 Fe2 2.028(4) . ?
C41 H50 0.9500 . ?
C42 C43 1.427(5) . ?
C42 Fe2 2.038(4) . ?
C42 H51 0.9500 . ?
C43 C63 1.495(5) . ?
C43 Fe2 2.050(4) . ?
Fe2 C47 2.023(5) . ?
Fe2 C48 2.026(5) . ?
Fe2 C44 2.035(5) . ?
Fe2 C46 2.044(5) . ?
Fe2 C45 2.047(5) . ?
C44 C45 1.417(8) . ?
C44 C48 1.426(7) . ?
C44 H52 0.9500 . ?
C45 C46 1.399(9) . ?
C45 H53 0.9500 . ?
C46 C47 1.362(8) . ?
C46 H54 0.9500 . ?
C47 C48 1.385(7) . ?
C47 H55 0.9500 . ?
C48 H56 0.9500 . ?
C49 C54 1.391(6) . ?
C49 C50 1.406(6) . ?
C50 C51 1.387(6) . ?
C50 H57 0.9500 . ?
C51 C52 1.387(6) . ?
C51 C55 1.528(6) . ?
C52 C53 1.390(7) . ?
C52 H58 0.9500 . ?
C53 C54 1.407(6) . ?
C53 C59 1.536(6) . ?
C54 H59 0.9500 . ?
C55 C56 1.520(7) . ?
C55 C57 1.532(7) . ?
C55 C58 1.533(7) . ?
C56 H60 0.9800 . ?
C56 H61 0.9800 . ?
C56 H62 0.9800 . ?
C57 H63 0.9800 . ?
C57 H64 0.9800 . ?
C57 H65 0.9800 . ?
C58 H66 0.9800 . ?
C58 H67 0.9800 . ?
C58 H68 0.9800 . ?
C59 C77 1.363(12) . ?
C59 C62 1.434(12) . ?
C59 C79 1.574(13) . ?
C59 C61 1.606(12) . ?
C59 C60 1.616(14) . ?
C59 C78 1.617(13) . ?
C60 H69 0.9800 . ?
C60 H70 0.9800 . ?
C60 H71 0.9800 . ?
C61 H72 0.9800 . ?
C61 H73 0.9800 . ?
C61 H74 0.9800 . ?
C62 H75 0.9800 . ?
C62 H76 0.9800 . ?
C62 H77 0.9800 . ?
C63 C64 1.399(5) . ?
C63 C68 1.400(6) . ?
C64 C65 1.397(6) . ?
C64 H78 0.9500 . ?
C65 C66 1.394(6) . ?
C65 C69 1.541(5) . ?
C66 C67 1.400(6) . ?
C66 H79 0.9500 . ?
C67 C68 1.383(6) . ?
C67 C73 1.531(6) . ?
C68 H80 0.9500 . ?
C69 C71 1.527(7) . ?
C69 C72 1.530(6) . ?
C69 C70 1.535(7) . ?
C70 H81 0.9800 . ?
C70 H82 0.9800 . ?
C70 H83 0.9800 . ?
C71 H84 0.9800 . ?
C71 H85 0.9800 . ?
C71 H86 0.9800 . ?
C72 H87 0.9800 . ?
C72 H88 0.9800 . ?
C72 H89 0.9800 . ?
C73 C81 1.443(16) . ?
C73 C76 1.476(14) . ?
C73 C75 1.502(14) . ?
C73 C80 1.511(18) . ?
C73 C82 1.556(15) . ?
C73 C74 1.589(12) . ?
C74 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C75 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C76 H96 0.9800 . ?
C76 H97 0.9800 . ?
C76 H98 0.9800 . ?
Sn2 Se8 2.370(13) . ?
Sn2 Se5 2.76(2) . ?
Se5 Se6 2.505(16) . ?
Se6 Se7 2.286(4) . ?
Se7 Se8 2.258(9) . ?
C77 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C78 H102 0.9800 . ?
C78 H103 0.9800 . ?
C78 H104 0.9800 . ?
C79 H105 0.9800 . ?
C79 H106 0.9800 . ?
C79 H107 0.9800 . ?
C80 H108 0.9800 . ?
C80 H109 0.9800 . ?
C80 H110 0.9800 . ?
C81 H111 0.9800 . ?
C81 H112 0.9800 . ?
C81 H113 0.9800 . ?
C82 H114 0.9800 . ?
C82 H115 0.9800 . ?
C82 H116 0.9800 . ?
Se9 Se11 2.319(14) . ?
Se9 Se12 2.433(19) . ?
Se14 Se10 2.113(19) . ?
Se14 Sn3 2.549(15) . ?
Se10 Se11 2.376(13) . ?
Sn3 Se13 2.28(3) . ?
Se12 Se13 1.77(3) . ?
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 0.5(4) . . . . ?
Fe1 C1 C2 C3 58.5(3) . . . . ?
Sn1 C1 C2 C3 -154.4(3) . . . . ?
Sn2 C1 C2 C3 -155.6(5) . . . . ?
Sn3 C1 C2 C3 -147.0(4) . . . . ?
C5 C1 C2 C11 176.5(4) . . . . ?
Fe1 C1 C2 C11 -125.5(4) . . . . ?
Sn1 C1 C2 C11 21.6(6) . . . . ?
Sn2 C1 C2 C11 20.4(7) . . . . ?
Sn3 C1 C2 C11 29.0(6) . . . . ?
C5 C1 C2 Fe1 -58.0(3) . . . . ?
Sn1 C1 C2 Fe1 147.1(3) . . . . ?
Sn2 C1 C2 Fe1 145.9(5) . . . . ?
Sn3 C1 C2 Fe1 154.5(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C11 C2 C3 C4 -176.5(4) . . . . ?
Fe1 C2 C3 C4 59.1(3) . . . . ?
C1 C2 C3 Fe1 -59.5(3) . . . . ?
C11 C2 C3 Fe1 124.4(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
Fe1 C3 C4 C5 59.7(3) . . . . ?
C2 C3 C4 Fe1 -59.5(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
Fe1 C4 C5 C1 59.5(3) . . . . ?
C3 C4 C5 C25 174.3(4) . . . . ?
Fe1 C4 C5 C25 -126.4(4) . . . . ?
C3 C4 C5 Fe1 -59.4(3) . . . . ?
C2 C1 C5 C4 -0.3(4) . . . . ?
Fe1 C1 C5 C4 -58.3(3) . . . . ?
Sn1 C1 C5 C4 153.7(3) . . . . ?
Sn2 C1 C5 C4 155.3(6) . . . . ?
Sn3 C1 C5 C4 145.6(4) . . . . ?
C2 C1 C5 C25 -173.9(4) . . . . ?
Fe1 C1 C5 C25 128.1(4) . . . . ?
Sn1 C1 C5 C25 -19.9(6) . . . . ?
Sn2 C1 C5 C25 -18.3(8) . . . . ?
Sn3 C1 C5 C25 -28.0(6) . . . . ?
C2 C1 C5 Fe1 57.9(3) . . . . ?
Sn1 C1 C5 Fe1 -148.0(3) . . . . ?
Sn2 C1 C5 Fe1 -146.4(6) . . . . ?
Sn3 C1 C5 Fe1 -156.1(4) . . . . ?
C10 C6 C7 C8 -0.1(5) . . . . ?
Fe1 C6 C7 C8 -59.6(3) . . . . ?
C10 C6 C7 Fe1 59.5(3) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
Fe1 C7 C8 C9 -60.1(3) . . . . ?
C6 C7 C8 Fe1 60.1(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
Fe1 C8 C9 C10 -60.2(3) . . . . ?
C7 C8 C9 Fe1 60.3(3) . . . . ?
C8 C9 C10 C6 -0.2(5) . . . . ?
Fe1 C9 C10 C6 -59.9(3) . . . . ?
C8 C9 C10 Fe1 59.7(3) . . . . ?
C7 C6 C10 C9 0.2(5) . . . . ?
Fe1 C6 C10 C9 59.7(3) . . . . ?
C7 C6 C10 Fe1 -59.5(3) . . . . ?
C3 C2 C11 C16 58.2(6) . . . . ?
C1 C2 C11 C16 -117.3(5) . . . . ?
Fe1 C2 C11 C16 148.3(4) . . . . ?
C3 C2 C11 C12 -120.4(5) . . . . ?
C1 C2 C11 C12 64.2(6) . . . . ?
Fe1 C2 C11 C12 -30.3(6) . . . . ?
C16 C11 C12 C13 -0.6(6) . . . . ?
C2 C11 C12 C13 177.9(4) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C11 C12 C13 C17 -179.8(4) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C17 C13 C14 C15 -179.3(5) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C13 C14 C15 C21 177.3(5) . . . . ?
C12 C11 C16 C15 -1.6(7) . . . . ?
C2 C11 C16 C15 179.9(4) . . . . ?
C14 C15 C16 C11 2.5(7) . . . . ?
C21 C15 C16 C11 -176.2(4) . . . . ?
C14 C13 C17 C18 -178.0(5) . . . . ?
C12 C13 C17 C18 3.6(7) . . . . ?
C14 C13 C17 C19 61.5(6) . . . . ?
C12 C13 C17 C19 -116.9(6) . . . . ?
C14 C13 C17 C20 -58.0(6) . . . . ?
C12 C13 C17 C20 123.6(5) . . . . ?
C13 C17 C19 Se10 135.7(6) . . . 3_666 ?
C18 C17 C19 Se10 13.7(8) . . . 3_666 ?
C20 C17 C19 Se10 -104.1(7) . . . 3_666 ?
C14 C15 C21 C24 120.9(6) . . . . ?
C16 C15 C21 C24 -60.5(6) . . . . ?
C14 C15 C21 C23 -0.1(8) . . . . ?
C16 C15 C21 C23 178.5(5) . . . . ?
C14 C15 C21 C22 -118.2(6) . . . . ?
C16 C15 C21 C22 60.4(7) . . . . ?
C4 C5 C25 C26 124.3(4) . . . . ?
C1 C5 C25 C26 -62.9(6) . . . . ?
Fe1 C5 C25 C26 35.7(6) . . . . ?
C4 C5 C25 C30 -52.9(5) . . . . ?
C1 C5 C25 C30 119.8(5) . . . . ?
Fe1 C5 C25 C30 -141.5(4) . . . . ?
C30 C25 C26 C27 1.3(6) . . . . ?
C5 C25 C26 C27 -175.8(4) . . . . ?
C25 C26 C27 C28 -3.4(6) . . . . ?
C25 C26 C27 C31 171.4(4) . . . . ?
C26 C27 C28 C29 2.7(6) . . . . ?
C31 C27 C28 C29 -172.3(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 C35 178.1(4) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
C5 C25 C30 C29 178.8(4) . . . . ?
C28 C29 C30 C25 -2.1(6) . . . . ?
C35 C29 C30 C25 179.8(4) . . . . ?
C28 C27 C31 C32 -177.7(4) . . . . ?
C26 C27 C31 C32 7.6(6) . . . . ?
C28 C27 C31 C33 -55.8(5) . . . . ?
C26 C27 C31 C33 129.5(4) . . . . ?
C28 C27 C31 C34 63.0(5) . . . . ?
C26 C27 C31 C34 -111.7(4) . . . . ?
C30 C29 C35 C36 -124.7(5) . . . . ?
C28 C29 C35 C36 57.2(5) . . . . ?
C30 C29 C35 C37 115.2(5) . . . . ?
C28 C29 C35 C37 -62.9(5) . . . . ?
C30 C29 C35 C38 -4.9(6) . . . . ?
C28 C29 C35 C38 177.0(4) . . . . ?
C43 C39 C40 C41 0.6(4) . . . . ?
Fe2 C39 C40 C41 59.2(3) . . . . ?
Sn2 C39 C40 C41 -179.4(5) . . . . ?
Sn3 C39 C40 C41 175.0(5) . . . . ?
Sn1 C39 C40 C41 -175.7(3) . . . . ?
C43 C39 C40 C49 -175.4(4) . . . . ?
Fe2 C39 C40 C49 -116.8(5) . . . . ?
Sn2 C39 C40 C49 4.6(8) . . . . ?
Sn3 C39 C40 C49 -1.1(8) . . . . ?
Sn1 C39 C40 C49 8.2(7) . . . . ?
C43 C39 C40 Fe2 -58.6(3) . . . . ?
Sn2 C39 C40 Fe2 121.5(5) . . . . ?
Sn3 C39 C40 Fe2 115.8(5) . . . . ?
Sn1 C39 C40 Fe2 125.1(3) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C49 C40 C41 C42 176.2(4) . . . . ?
Fe2 C40 C41 C42 59.4(3) . . . . ?
C39 C40 C41 Fe2 -59.7(3) . . . . ?
C49 C40 C41 Fe2 116.9(4) . . . . ?
C40 C41 C42 C43 -0.1(5) . . . . ?
Fe2 C41 C42 C43 59.1(3) . . . . ?
C40 C41 C42 Fe2 -59.2(3) . . . . ?
C41 C42 C43 C39 0.5(5) . . . . ?
Fe2 C42 C43 C39 59.3(3) . . . . ?
C41 C42 C43 C63 -177.1(4) . . . . ?
Fe2 C42 C43 C63 -118.3(4) . . . . ?
C41 C42 C43 Fe2 -58.8(3) . . . . ?
C40 C39 C43 C42 -0.7(4) . . . . ?
Fe2 C39 C43 C42 -59.0(3) . . . . ?
Sn2 C39 C43 C42 179.3(5) . . . . ?
Sn3 C39 C43 C42 -176.1(4) . . . . ?
Sn1 C39 C43 C42 175.8(3) . . . . ?
C40 C39 C43 C63 176.5(4) . . . . ?
Fe2 C39 C43 C63 118.2(4) . . . . ?
Sn2 C39 C43 C63 -3.5(8) . . . . ?
Sn3 C39 C43 C63 1.1(7) . . . . ?
Sn1 C39 C43 C63 -7.0(6) . . . . ?
C40 C39 C43 Fe2 58.3(3) . . . . ?
Sn2 C39 C43 Fe2 -121.7(5) . . . . ?
Sn3 C39 C43 Fe2 -117.1(4) . . . . ?
Sn1 C39 C43 Fe2 -125.2(3) . . . . ?
C48 C44 C45 C46 0.9(5) . . . . ?
Fe2 C44 C45 C46 -59.2(4) . . . . ?
C48 C44 C45 Fe2 60.1(3) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
Fe2 C45 C46 C47 -59.4(4) . . . . ?
C44 C45 C46 Fe2 58.8(3) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
Fe2 C46 C47 C48 -59.7(4) . . . . ?
C45 C46 C47 Fe2 59.7(4) . . . . ?
C46 C47 C48 C44 0.5(6) . . . . ?
Fe2 C47 C48 C44 -59.9(3) . . . . ?
C46 C47 C48 Fe2 60.3(4) . . . . ?
C45 C44 C48 C47 -0.8(5) . . . . ?
Fe2 C44 C48 C47 59.9(3) . . . . ?
C45 C44 C48 Fe2 -60.7(3) . . . . ?
C41 C40 C49 C54 144.0(4) . . . . ?
C39 C40 C49 C54 -40.5(7) . . . . ?
Fe2 C40 C49 C54 -132.4(4) . . . . ?
C41 C40 C49 C50 -31.0(6) . . . . ?
C39 C40 C49 C50 144.5(4) . . . . ?
Fe2 C40 C49 C50 52.6(5) . . . . ?
C54 C49 C50 C51 0.4(6) . . . . ?
C40 C49 C50 C51 175.7(4) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C49 C50 C51 C55 -178.2(4) . . . . ?
C50 C51 C52 C53 -0.9(7) . . . . ?
C55 C51 C52 C53 177.8(4) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C51 C52 C53 C59 -178.0(4) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
C40 C49 C54 C53 -176.0(4) . . . . ?
C52 C53 C54 C49 0.7(6) . . . . ?
C59 C53 C54 C49 178.9(4) . . . . ?
C50 C51 C55 C56 -3.9(7) . . . . ?
C52 C51 C55 C56 177.5(5) . . . . ?
C50 C51 C55 C57 -124.4(5) . . . . ?
C52 C51 C55 C57 56.9(6) . . . . ?
C50 C51 C55 C58 115.7(5) . . . . ?
C52 C51 C55 C58 -62.9(6) . . . . ?
C52 C53 C59 C77 177.5(8) . . . . ?
C54 C53 C59 C77 -0.7(10) . . . . ?
C52 C53 C59 C62 -8.2(10) . . . . ?
C54 C53 C59 C62 173.6(8) . . . . ?
C52 C53 C59 C79 49.6(8) . . . . ?
C54 C53 C59 C79 -128.6(7) . . . . ?
C52 C53 C59 C61 116.1(6) . . . . ?
C54 C53 C59 C61 -62.1(7) . . . . ?
C52 C53 C59 C60 -132.1(7) . . . . ?
C54 C53 C59 C60 49.7(8) . . . . ?
C52 C53 C59 C78 -60.1(7) . . . . ?
C54 C53 C59 C78 121.7(7) . . . . ?
C42 C43 C63 C64 -145.8(4) . . . . ?
C39 C43 C63 C64 37.3(7) . . . . ?
Fe2 C43 C63 C64 129.4(4) . . . . ?
C42 C43 C63 C68 31.1(6) . . . . ?
C39 C43 C63 C68 -145.8(4) . . . . ?
Fe2 C43 C63 C68 -53.7(5) . . . . ?
C68 C63 C64 C65 1.5(6) . . . . ?
C43 C63 C64 C65 178.4(4) . . . . ?
C63 C64 C65 C66 -1.4(6) . . . . ?
C63 C64 C65 C69 178.4(4) . . . . ?
C64 C65 C66 C67 0.0(6) . . . . ?
C69 C65 C66 C67 -179.9(4) . . . . ?
C65 C66 C67 C68 1.3(6) . . . . ?
C65 C66 C67 C73 179.9(4) . . . . ?
C66 C67 C68 C63 -1.2(6) . . . . ?
C73 C67 C68 C63 -179.8(4) . . . . ?
C64 C63 C68 C67 -0.1(6) . . . . ?
C43 C63 C68 C67 -177.3(4) . . . . ?
C66 C65 C69 C71 -59.7(5) . . . . ?
C64 C65 C69 C71 120.4(5) . . . . ?
C66 C65 C69 C72 -179.7(4) . . . . ?
C64 C65 C69 C72 0.5(6) . . . . ?
C66 C65 C69 C70 60.5(5) . . . . ?
C64 C65 C69 C70 -119.4(5) . . . . ?
C68 C67 C73 C81 17.1(11) . . . . ?
C66 C67 C73 C81 -161.4(10) . . . . ?
C68 C67 C73 C76 -152.0(9) . . . . ?
C66 C67 C73 C76 29.5(10) . . . . ?
C68 C67 C73 C75 76.8(8) . . . . ?
C66 C67 C73 C75 -101.7(8) . . . . ?
C68 C67 C73 C80 -107.2(9) . . . . ?
C66 C67 C73 C80 74.3(9) . . . . ?
C68 C67 C73 C82 140.5(9) . . . . ?
C66 C67 C73 C82 -38.0(9) . . . . ?
C68 C67 C73 C74 -33.9(8) . . . . ?
C66 C67 C73 C74 147.5(7) . . . . ?
Se9 Se12 Se13 Sn3 -82.2(15) . . . . ?
