#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/24/7012423.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_7012423
loop_
_publ_author_name
'Konchenko, Sergei N.'
'Pushkarevsky, Nikolai A.'
'Virovets, Alexander V.'
'Scheer, Manfred'
_publ_section_title
;
 Reactions of [Fe3(µ3-Q)(CO)9]2-- (Q = Se, Te) with organic and
 organometallic dihalides of group 15 elements -- an approach to
 functionalised clusters
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              581
_journal_paper_doi               10.1039/b210839a
_journal_year                    2003
_chemical_formula_sum            'C19 H15 Fe3 O9 Sb Te'
_chemical_formula_weight         804.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.872(2)
_cell_length_b                   36.208(7)
_cell_length_c                   14.072(3)
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.86
_cell_volume                     4906.3(18)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27303
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7416
_reflns_number_total             9214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210839a.txt
_cod_data_source_block           new1
_cod_original_cell_volume        4906.2(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.62378(3) 0.045999(7) 0.242399(18) 0.02702(8) Uani 1 1 d . . .
Te1 Te 0.30452(3) 0.060309(8) 0.16339(2) 0.03522(8) Uani 1 1 d . . .
Fe1 Fe 0.43727(7) 0.064884(18) 0.33709(4) 0.03288(15) Uani 1 1 d . . .
Fe2 Fe 0.51051(7) 0.105555(17) 0.19062(4) 0.03242(14) Uani 1 1 d . . .
Fe3 Fe 0.43264(7) 0.000985(17) 0.22807(4) 0.03185(14) Uani 1 1 d . . .
C1 C 0.5808(6) 0.06684(14) 0.4386(3) 0.0419(11) Uani 1 1 d . . .
O1 O 0.6683(5) 0.06832(13) 0.5062(3) 0.0645(11) Uani 1 1 d . . .
C2 C 0.3314(6) 0.03636(17) 0.3935(4) 0.0519(14) Uani 1 1 d . . .
O2 O 0.2614(6) 0.02000(15) 0.4339(3) 0.0821(16) Uani 1 1 d . . .
C3 C 0.3583(6) 0.10746(16) 0.3562(3) 0.0495(13) Uani 1 1 d . . .
O3 O 0.3031(5) 0.13445(12) 0.3693(3) 0.0713(13) Uani 1 1 d . . .
C4 C 0.2679(6) -0.01936(14) 0.2356(4) 0.0455(12) Uani 1 1 d . . .
O4 O 0.1650(4) -0.03244(12) 0.2402(4) 0.0682(12) Uani 1 1 d . . .
C5 C 0.5303(5) -0.03085(13) 0.3139(4) 0.0387(10) Uani 1 1 d . . .
O5 O 0.5877(4) -0.05182(11) 0.3680(3) 0.0564(10) Uani 1 1 d . . .
C6 C 0.4522(6) -0.02038(14) 0.1189(4) 0.0438(11) Uani 1 1 d . . .
O6 O 0.4627(5) -0.03443(12) 0.0482(3) 0.0627(11) Uani 1 1 d . . .
C7 C 0.5743(5) 0.10817(13) 0.0830(3) 0.0376(10) Uani 1 1 d . . .
O7 O 0.6195(4) 0.11151(10) 0.0148(2) 0.0514(9) Uani 1 1 d . . .
C8 C 0.6367(6) 0.13484(14) 0.2646(4) 0.0481(13) Uani 1 1 d . . .
O8 O 0.7123(6) 0.15478(13) 0.3104(3) 0.0768(14) Uani 1 1 d . . .
C9 C 0.3857(6) 0.14230(14) 0.1655(4) 0.0505(13) Uani 1 1 d . . .
O9 O 0.3093(5) 0.16637(13) 0.1478(4) 0.0788(15) Uani 1 1 d . . .
C10 C 0.8527(5) 0.03462(12) 0.2849(3) 0.0310(9) Uani 1 1 d . . .
C11 C 0.8530(5) 0.02251(12) 0.1828(3) 0.0352(10) Uani 1 1 d . . .
C12 C 0.8926(5) 0.05206(13) 0.1355(3) 0.0363(10) Uani 1 1 d . . .
C13 C 0.9291(5) 0.08239(13) 0.2025(3) 0.0356(10) Uani 1 1 d . . .
C14 C 0.9103(5) 0.07264(12) 0.2917(3) 0.0336(9) Uani 1 1 d . . .
C15 C 0.8912(6) 0.00813(14) 0.3689(4) 0.0452(12) Uani 1 1 d . . .
H15A H 0.9886 0.0008 0.3768 0.068 Uiso 1 1 calc R . .
H15B H 0.8318 -0.0138 0.3559 0.068 Uiso 1 1 calc R . .
H15C H 0.8782 0.0201 0.4286 0.068 Uiso 1 1 calc R . .
C16 C 0.8221(6) -0.01592(15) 0.1472(4) 0.0503(13) Uani 1 1 d . . .
H16A H 0.7513 -0.0266 0.1780 0.075 Uiso 1 1 calc R . .
H16B H 0.9069 -0.0308 0.1636 0.075 Uiso 1 1 calc R . .
H16C H 0.7876 -0.0156 0.0763 0.075 Uiso 1 1 calc R . .
C17 C 0.9010(6) 0.05367(17) 0.0299(3) 0.0499(13) Uani 1 1 d . . .
H17A H 0.9931 0.0625 0.0252 0.075 Uiso 1 1 calc R . .
H17B H 0.8299 0.0706 -0.0053 0.075 Uiso 1 1 calc R . .
H17C H 0.8856 0.0289 0.0012 0.075 Uiso 1 1 calc R . .
C18 C 0.9755(6) 0.12010(15) 0.1742(4) 0.0508(13) Uani 1 1 d . . .
H18A H 0.8950 0.1336 0.1370 0.076 Uiso 1 1 calc R . .
H18B H 1.0442 0.1170 0.1341 0.076 Uiso 1 1 calc R . .
H18C H 1.0170 0.1340 0.2331 0.076 Uiso 1 1 calc R . .
C19 C 0.9475(6) 0.09319(16) 0.3853(4) 0.0505(13) Uani 1 1 d . . .
H19A H 1.0258 0.0809 0.4288 0.076 Uiso 1 1 calc R . .
H19B H 0.8676 0.0936 0.4160 0.076 Uiso 1 1 calc R . .
H19C H 0.9738 0.1185 0.3728 0.076 Uiso 1 1 calc R . .
Sb2 Sb 0.08902(3) 0.182128(7) 0.735017(18) 0.02737(8) Uani 1 1 d . . .
Te2 Te 0.37999(3) 0.212893(8) 0.71242(2) 0.03556(8) Uani 1 1 d . . .
Fe4 Fe 0.33507(7) 0.164512(17) 0.83051(4) 0.03148(14) Uani 1 1 d . . .
Fe5 Fe 0.24084(7) 0.157096(17) 0.63271(4) 0.03005(14) Uani 1 1 d . . .
Fe6 Fe 0.21907(7) 0.234426(17) 0.82200(4) 0.03201(14) Uani 1 1 d . . .
C20 C 0.2433(6) 0.13211(14) 0.8882(3) 0.0436(11) Uani 1 1 d . . .
O10 O 0.1932(5) 0.11036(12) 0.9280(3) 0.0674(12) Uani 1 1 d . . .
C21 C 0.4594(6) 0.13174(15) 0.8082(3) 0.0465(12) Uani 1 1 d . . .
O11 O 0.5414(5) 0.11053(12) 0.7989(3) 0.0639(12) Uani 1 1 d . . .
C22 C 0.4355(6) 0.18451(14) 0.9377(3) 0.0457(12) Uani 1 1 d . . .
O12 O 0.5061(5) 0.19500(12) 1.0076(3) 0.0693(13) Uani 1 1 d . . .
C23 C 0.1663(5) 0.11226(13) 0.6298(3) 0.0364(10) Uani 1 1 d . . .
O13 O 0.1175(5) 0.08374(10) 0.6287(3) 0.0557(10) Uani 1 1 d . . .
C24 C 0.3960(5) 0.14160(14) 0.5957(3) 0.0398(11) Uani 1 1 d . . .
O14 O 0.4927(4) 0.13202(12) 0.5721(3) 0.0567(10) Uani 1 1 d . . .
C25 C 0.1486(5) 0.17410(12) 0.5188(3) 0.0349(10) Uani 1 1 d . . .
O15 O 0.0889(4) 0.18433(10) 0.4451(2) 0.0472(9) Uani 1 1 d . . .
C26 C 0.1454(6) 0.23205(14) 0.9269(3) 0.0434(12) Uani 1 1 d . . .
O16 O 0.1057(5) 0.23117(12) 0.9971(3) 0.0601(11) Uani 1 1 d . . .
C27 C 0.1119(6) 0.26928(13) 0.7529(4) 0.0412(11) Uani 1 1 d . . .
O17 O 0.0452(5) 0.29126(10) 0.7099(3) 0.0570(10) Uani 1 1 d . . .
C28 C 0.3544(6) 0.26437(14) 0.8826(4) 0.0455(12) Uani 1 1 d . . .
O18 O 0.4394(5) 0.28427(12) 0.9222(3) 0.0688(12) Uani 1 1 d . . .
C29 C -0.1236(5) 0.16204(13) 0.7439(3) 0.0359(10) Uani 1 1 d . . .
C30 C -0.1867(5) 0.18692(15) 0.6615(3) 0.0392(11) Uani 1 1 d . . .
C31 C -0.2260(5) 0.21831(14) 0.6989(3) 0.0379(10) Uani 1 1 d . . .
C32 C -0.1989(5) 0.21521(12) 0.8054(3) 0.0364(10) Uani 1 1 d . . .
C33 C -0.1435(5) 0.18157(13) 0.8323(3) 0.0360(10) Uani 1 1 d . . .
C34 C -0.1397(6) 0.12089(15) 0.7352(4) 0.0507(13) Uani 1 1 d . . .
H34A H -0.1151 0.1126 0.6748 0.076 Uiso 1 1 calc R . .
H34B H -0.2362 0.1142 0.7339 0.076 Uiso 1 1 calc R . .
H34C H -0.0782 0.1090 0.7910 0.076 Uiso 1 1 calc R . .
C35 C -0.2079(6) 0.17594(17) 0.5570(3) 0.0514(13) Uani 1 1 d . . .
H35A H -0.2895 0.1598 0.5396 0.077 Uiso 1 1 calc R . .
H35B H -0.1258 0.1627 0.5468 0.077 Uiso 1 1 calc R . .
H35C H -0.2225 0.1981 0.5159 0.077 Uiso 1 1 calc R . .
C36 C -0.2857(6) 0.25211(16) 0.6450(4) 0.0550(14) Uani 1 1 d . . .
H36A H -0.2139 0.2712 0.6520 0.082 Uiso 1 1 calc R . .
H36B H -0.3631 0.2612 0.6717 0.082 Uiso 1 1 calc R . .
H36C H -0.3191 0.2461 0.5759 0.082 Uiso 1 1 calc R . .
C37 C -0.2319(7) 0.24522(17) 0.8695(4) 0.0574(15) Uani 1 1 d . . .
H37A H -0.3321 0.2501 0.8533 0.086 Uiso 1 1 calc R . .
H37B H -0.1818 0.2677 0.8594 0.086 Uiso 1 1 calc R . .
H37C H -0.2036 0.2376 0.9378 0.086 Uiso 1 1 calc R . .
C38 C -0.1120(6) 0.16465(16) 0.9313(4) 0.0532(14) Uani 1 1 d . . .
H38A H -0.0182 0.1542 0.9447 0.080 Uiso 1 1 calc R . .
H38B H -0.1795 0.1451 0.9342 0.080 Uiso 1 1 calc R . .
H38C H -0.1177 0.1836 0.9800 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Fe1 Sb1 Te1 50.81(2) . . ?
Fe2 Sb1 Te1 52.936(19) . . ?
Fe2 Sb1 Fe1 66.02(2) . . ?
Fe2 Sb1 Fe3 105.36(3) . . ?
Fe3 Sb1 Te1 52.51(2) . . ?
Fe3 Sb1 Fe1 66.37(2) . . ?
C10 Sb1 Te1 174.83(10) . . ?
C10 Sb1 Fe1 134.36(11) . . ?
C10 Sb1 Fe2 127.16(11) . . ?
C10 Sb1 Fe3 127.39(11) . . ?
Fe1 Te1 Sb1 53.10(3) . . ?
Fe1 Te1 Fe2 65.63(3) . . ?
Fe1 Te1 Fe3 66.28(3) . . ?
Fe2 Te1 Sb1 49.82(2) . . ?
Fe3 Te1 Sb1 49.992(18) . . ?
Fe3 Te1 Fe2 99.74(3) . . ?
Sb1 Fe1 Fe2 54.77(2) . . ?
Sb1 Fe1 Fe3 54.68(2) . . ?
Te1 Fe1 Sb1 76.09(3) . . ?
Te1 Fe1 Fe2 58.27(2) . . ?
Te1 Fe1 Fe3 57.63(2) . . ?
Fe2 Fe1 Fe3 90.41(3) . . ?
C1 Fe1 Sb1 83.84(14) . . ?
C1 Fe1 Te1 159.56(15) . . ?
C1 Fe1 Fe2 106.59(16) . . ?
C1 Fe1 Fe3 113.02(16) . . ?
C2 Fe1 Sb1 129.1(2) . . ?
C2 Fe1 Te1 99.48(18) . . ?
C2 Fe1 Fe2 157.24(19) . . ?
C2 Fe1 Fe3 79.79(18) . . ?
C2 Fe1 C1 96.2(2) . . ?
C3 Fe1 Sb1 133.85(18) . . ?
C3 Fe1 Te1 92.98(17) . . ?
C3 Fe1 Fe2 81.11(17) . . ?
C3 Fe1 Fe3 148.75(18) . . ?
C3 Fe1 C1 98.2(2) . . ?
C3 Fe1 C2 96.7(3) . . ?
Sb1 Fe2 Te1 77.24(3) . . ?
Sb1 Fe2 Fe1 59.21(2) . . ?
Te1 Fe2 Fe1 56.10(3) . . ?
C7 Fe2 Sb1 94.37(15) . . ?
C7 Fe2 Te1 109.02(17) . . ?
C7 Fe2 Fe1 150.66(15) . . ?
C7 Fe2 C8 97.7(2) . . ?
C7 Fe2 C9 98.7(2) . . ?
C8 Fe2 Sb1 97.74(18) . . ?
C8 Fe2 Te1 153.10(17) . . ?
C8 Fe2 Fe1 98.38(17) . . ?
C8 Fe2 C9 92.0(3) . . ?
C9 Fe2 Sb1 162.55(17) . . ?
C9 Fe2 Te1 87.52(19) . . ?
C9 Fe2 Fe1 105.15(16) . . ?
Sb1 Fe3 Te1 77.50(3) . . ?
Sb1 Fe3 Fe1 58.95(3) . . ?
Te1 Fe3 Fe1 56.08(3) . . ?
C4 Fe3 Sb1 160.89(17) . . ?
C4 Fe3 Te1 89.00(17) . . ?
C4 Fe3 Fe1 102.28(17) . . ?
C5 Fe3 Sb1 94.68(16) . . ?
C5 Fe3 Te1 158.77(15) . . ?
C5 Fe3 Fe1 102.92(15) . . ?
C5 Fe3 C4 93.2(2) . . ?
C6 Fe3 Sb1 97.59(17) . . ?
C6 Fe3 Te1 101.43(18) . . ?
C6 Fe3 Fe1 148.72(17) . . ?
C6 Fe3 C4 98.3(2) . . ?
C6 Fe3 C5 99.1(2) . . ?
O1 C1 Fe1 176.8(4) . . ?
O2 C2 Fe1 175.2(5) . . ?
O3 C3 Fe1 177.6(6) . . ?
O4 C4 Fe3 179.4(5) . . ?
O5 C5 Fe3 177.3(5) . . ?
O6 C6 Fe3 178.9(5) . . ?
O7 C7 Fe2 176.5(5) . . ?
O8 C8 Fe2 176.7(6) . . ?
O9 C9 Fe2 177.5(5) . . ?
C11 C10 Sb1 90.7(3) . . ?
C11 C10 C15 120.8(4) . . ?
C14 C10 Sb1 101.3(3) . . ?
C14 C10 C11 104.5(3) . . ?
C14 C10 C15 120.9(4) . . ?
C15 C10 Sb1 113.0(3) . . ?
C12 C11 C10 107.4(4) . . ?
C12 C11 C16 129.0(4) . . ?
C16 C11 C10 123.5(4) . . ?
C11 C12 C13 109.6(4) . . ?
C11 C12 C17 126.6(5) . . ?
C13 C12 C17 123.8(4) . . ?
C12 C13 C18 124.0(4) . . ?
C14 C13 C12 110.0(4) . . ?
C14 C13 C18 126.0(4) . . ?
C10 C14 C19 122.5(4) . . ?
C13 C14 C10 108.1(4) . . ?
C13 C14 C19 129.3(4) . . ?
Fe4 Sb2 Te2 50.83(2) . . ?
Fe5 Sb2 Te2 52.32(2) . . ?
Fe5 Sb2 Fe4 65.83(3) . . ?
Fe6 Sb2 Te2 52.56(2) . . ?
Fe6 Sb2 Fe4 66.61(3) . . ?
Fe6 Sb2 Fe5 104.82(3) . . ?
C29 Sb2 Te2 176.88(12) . . ?
C29 Sb2 Fe4 132.28(12) . . ?
C29 Sb2 Fe5 127.40(12) . . ?
C29 Sb2 Fe6 127.77(12) . . ?
Fe4 Te2 Sb2 52.63(2) . . ?
Fe4 Te2 Fe5 65.47(3) . . ?
Fe4 Te2 Fe6 65.98(3) . . ?
Fe5 Te2 Sb2 49.762(18) . . ?
Fe5 Te2 Fe6 99.18(2) . . ?
Fe6 Te2 Sb2 49.48(2) . . ?
Sb2 Fe4 Fe5 55.07(3) . . ?
Sb2 Fe4 Fe6 54.517(19) . . ?
Te2 Fe4 Sb2 76.55(3) . . ?
Te2 Fe4 Fe5 57.95(2) . . ?
Te2 Fe4 Fe6 57.82(2) . . ?
Fe5 Fe4 Fe6 90.06(3) . . ?
C20 Fe4 Sb2 83.42(16) . . ?
C20 Fe4 Te2 159.76(17) . . ?
C20 Fe4 Fe5 107.72(17) . . ?
C20 Fe4 Fe6 111.97(17) . . ?
C20 Fe4 C21 94.6(2) . . ?
C21 Fe4 Sb2 132.63(17) . . ?
C21 Fe4 Te2 96.81(17) . . ?
C21 Fe4 Fe5 81.33(15) . . ?
C21 Fe4 Fe6 153.40(18) . . ?
C22 Fe4 Sb2 128.98(19) . . ?
C22 Fe4 Te2 97.51(17) . . ?
C22 Fe4 Fe5 154.95(17) . . ?
C22 Fe4 Fe6 79.11(17) . . ?
C22 Fe4 C20 97.3(2) . . ?
C22 Fe4 C21 98.3(3) . . ?
Sb2 Fe5 Te2 77.92(2) . . ?
Sb2 Fe5 Fe4 59.11(3) . . ?
Te2 Fe5 Fe4 56.59(2) . . ?
C23 Fe5 Sb2 92.72(14) . . ?
C23 Fe5 Te2 155.50(15) . . ?
C23 Fe5 Fe4 99.14(14) . . ?
C23 Fe5 C24 94.7(2) . . ?
C24 Fe5 Sb2 160.34(15) . . ?
C24 Fe5 Te2 87.96(16) . . ?
C24 Fe5 Fe4 101.68(15) . . ?
C25 Fe5 Sb2 98.23(14) . . ?
C25 Fe5 Te2 103.98(15) . . ?
C25 Fe5 Fe4 151.08(14) . . ?
C25 Fe5 C23 99.7(2) . . ?
C25 Fe5 C24 98.4(2) . . ?
Sb2 Fe6 Te2 77.96(2) . . ?
Sb2 Fe6 Fe4 58.87(3) . . ?
Te2 Fe6 Fe4 56.202(19) . . ?
C26 Fe6 Sb2 96.39(16) . . ?
C26 Fe6 Te2 154.25(17) . . ?
C26 Fe6 Fe4 99.21(16) . . ?
C26 Fe6 C27 100.5(2) . . ?
C27 Fe6 Sb2 95.24(16) . . ?
C27 Fe6 Te2 104.96(14) . . ?
C27 Fe6 Fe4 148.99(15) . . ?
C28 Fe6 Sb2 163.73(16) . . ?
C28 Fe6 Te2 88.54(16) . . ?
C28 Fe6 Fe4 106.00(17) . . ?
C28 Fe6 C26 91.9(2) . . ?
C28 Fe6 C27 97.0(2) . . ?
O10 C20 Fe4 175.3(5) . . ?
O11 C21 Fe4 176.6(4) . . ?
O12 C22 Fe4 174.8(5) . . ?
O13 C23 Fe5 179.1(4) . . ?
O14 C24 Fe5 179.6(5) . . ?
O15 C25 Fe5 178.7(4) . . ?
O16 C26 Fe6 176.0(5) . . ?
O17 C27 Fe6 179.6(6) . . ?
O18 C28 Fe6 178.4(5) . . ?
C30 C29 Sb2 89.8(3) . . ?
C30 C29 C34 121.1(4) . . ?
C33 C29 Sb2 101.0(3) . . ?
C33 C29 C30 104.8(4) . . ?
C33 C29 C34 120.8(4) . . ?
C34 C29 Sb2 113.5(3) . . ?
C29 C30 C35 123.3(5) . . ?
C31 C30 C29 108.2(4) . . ?
C31 C30 C35 128.4(5) . . ?
C30 C31 C32 109.4(4) . . ?
C30 C31 C36 127.5(4) . . ?
C32 C31 C36 123.1(4) . . ?
C31 C32 C37 123.1(4) . . ?
C33 C32 C31 109.1(4) . . ?
C33 C32 C37 127.9(5) . . ?
C29 C33 C38 123.3(4) . . ?
C32 C33 C29 108.3(4) . . ?
C32 C33 C38 128.3(4) . . ?
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
Sb1 Te1 3.1454(9) . ?
Sb1 Fe1 2.5912(9) . ?
Sb1 Fe2 2.4641(8) . ?
Sb1 Fe3 2.4677(8) . ?
Sb1 C10 2.245(5) . ?
Te1 Fe1 2.5115(10) . ?
Te1 Fe2 2.5735(8) . ?
Te1 Fe3 2.5563(8) . ?
Fe1 Fe2 2.7561(10) . ?
Fe1 Fe3 2.7709(10) . ?
Fe1 C1 1.778(5) . ?
Fe1 C2 1.776(5) . ?
Fe1 C3 1.774(6) . ?
Fe2 C7 1.766(4) . ?
Fe2 C8 1.785(6) . ?
Fe2 C9 1.795(6) . ?
Fe3 C4 1.810(5) . ?
Fe3 C5 1.790(5) . ?
Fe3 C6 1.769(5) . ?
C1 O1 1.136(6) . ?
C2 O2 1.151(6) . ?
C3 O3 1.153(6) . ?
C4 O4 1.135(6) . ?
C5 O5 1.134(6) . ?
C6 O6 1.142(6) . ?
C7 O7 1.151(5) . ?
C8 O8 1.133(7) . ?
C9 O9 1.144(7) . ?
C10 C11 1.502(6) . ?
C10 C14 1.485(6) . ?
C10 C15 1.504(6) . ?
C11 C12 1.363(7) . ?
C11 C16 1.488(7) . ?
C12 C13 1.441(7) . ?
C12 C17 1.507(6) . ?
C13 C14 1.355(6) . ?
C13 C18 1.521(7) . ?
C14 C19 1.487(6) . ?
Sb2 Te2 3.1616(7) . ?
Sb2 Fe4 2.5834(11) . ?
Sb2 Fe5 2.4681(8) . ?
Sb2 Fe6 2.4575(8) . ?
Sb2 C29 2.251(4) . ?
Te2 Fe4 2.5202(8) . ?
Te2 Fe5 2.5588(8) . ?
Te2 Fe6 2.5668(9) . ?
Fe4 Fe5 2.7465(11) . ?
Fe4 Fe6 2.7700(10) . ?
Fe4 C20 1.784(5) . ?
Fe4 C21 1.784(5) . ?
Fe4 C22 1.767(5) . ?
Fe5 C23 1.779(5) . ?
Fe5 C24 1.811(5) . ?
Fe5 C25 1.770(5) . ?
Fe6 C26 1.785(5) . ?
Fe6 C27 1.790(5) . ?
Fe6 C28 1.785(6) . ?
C20 O10 1.140(6) . ?
C21 O11 1.145(6) . ?
C22 O12 1.139(6) . ?
C23 O13 1.138(6) . ?
C24 O14 1.133(6) . ?
C25 O15 1.136(6) . ?
C26 O16 1.141(6) . ?
C27 O17 1.121(6) . ?
C28 O18 1.152(7) . ?
C29 C30 1.493(7) . ?
C29 C33 1.481(6) . ?
C29 C34 1.500(7) . ?
C30 C31 1.346(7) . ?
C30 C35 1.493(6) . ?
C31 C32 1.466(6) . ?
C31 C36 1.491(7) . ?
C32 C33 1.354(7) . ?
C32 C37 1.494(7) . ?
C33 C38 1.490(6) . ?
