#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340699.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_4340699
loop_
_publ_author_name
'Tang, Chunying'
'Wang, Fang'
'Lu, Jialin'
'Jia, Dingxian'
'Jiang, Wenqing'
'Zhang, Yong'
_publ_section_title
;
 Novel One-, Two-, and Three-Dimensional Selenidostannates Templated by
 Iron(II) Complex Cation.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9267
_journal_page_last               9273
_journal_paper_doi               10.1021/ic501381v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H28 Fe N6 O2 Se9 Sn4'
_chemical_formula_sum            'C30 H28 Fe N6 O2 Se9 Sn4'
_chemical_formula_weight         1745.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.902(4)
_cell_length_b                   26.902(4)
_cell_length_c                   30.673(6)
_cell_measurement_reflns_used    26780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0267
_cell_volume                     19225(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60728
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    10.343
_exptl_absorpt_correction_T_max  0.0787
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             14364
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.550
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+1365.7880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                7454
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501381v_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 4340699--4340700.cif.'
_cod_original_cell_volume        19224(5)
_cod_original_sg_symbol_Hall     ' P 3 -2 "c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4340699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Sn1 Sn 0.39061(5) 0.20938(5) 0.31701(4) 0.0239(2) Uani 1 1 d .
Sn2 Sn 0.50054(5) 0.19426(5) 0.25812(4) 0.0210(3) Uani 1 1 d .
Sn3 Sn 0.66641(5) 0.17713(5) 0.26199(3) 0.0194(2) Uani 1 1 d .
Sn4 Sn 0.52832(5) 0.08208(5) 0.20430(4) 0.0209(3) Uani 1 1 d .
Se1 Se 0.42873(11) 0.22989(11) 0.23296(9) 0.0316(6) Uani 1 1 d .
Se2 Se 0.44281(10) 0.15448(11) 0.32591(8) 0.0379(6) Uani 1 1 d .
Se3 Se 0.55645(7) 0.13802(7) 0.28612(6) 0.0238(4) Uani 1 1 d .
Se4 Se 0.48097(9) 0.14126(8) 0.18655(6) 0.0326(4) Uani 1 1 d .
Se5 Se 0.58228(7) 0.29770(7) 0.26310(7) 0.0279(4) Uani 1 1 d .
Se6 Se 0.63307(11) 0.12302(12) 0.19310(9) 0.0300(7) Uani 1 1 d .
Se7 Se 0.68266(7) 0.13649(8) 0.33169(5) 0.0261(4) Uani 1 1 d .
Se8 Se 0.50455(8) 0.04378(8) 0.12219(6) 0.0310(4) Uani 1 1 d .
Se9 Se 0.47354(8) -0.01858(7) 0.23297(6) 0.0276(4) Uani 1 1 d .
Fe1 Fe 0.66701(11) 0.13045(10) 0.00833(8) 0.0221(5) Uani 1 1 d .
N1 N 0.6524(6) 0.0686(5) 0.0501(4) 0.027(3) Uani 1 1 d .
N2 N 0.6749(6) 0.0783(5) -0.0334(4) 0.024(3) Uani 1 1 d .
N3 N 0.6625(8) 0.1787(7) 0.0544(5) 0.034(4) Uani 1 1 d .
N4 N 0.7476(7) 0.1688(7) 0.0278(5) 0.031(3) Uani 1 1 d .
N5 N 0.6798(7) 0.1863(6) -0.0372(5) 0.036(4) Uani 1 1 d .
N6 N 0.5852(7) 0.0962(6) -0.0105(5) 0.027(3) Uani 1 1 d .
C1 C 0.6479(8) 0.0714(9) 0.0930(6) 0.035(4) Uani 1 1 d .
H1 H 0.6475 0.1027 0.1056 0.042 Uiso 1 1 calc R
C2 C 0.6437(10) 0.0256(8) 0.1199(6) 0.038(5) Uani 1 1 d .
H2 H 0.6374 0.0256 0.1497 0.045 Uiso 1 1 calc R
C3 C 0.6488(9) -0.0166(8) 0.1023(6) 0.035(5) Uani 1 1 d .
H3 H 0.6469 -0.0454 0.1203 0.042 Uiso 1 1 calc R
C4 C 0.6569(9) -0.0194(8) 0.0581(6) 0.031(4) Uani 1 1 d .
H4 H 0.6620 -0.0482 0.0460 0.037 Uiso 1 1 calc R
C5 C 0.6570(8) 0.0246(8) 0.0324(7) 0.034(5) Uani 1 1 d .
C6 C 0.6632(7) 0.0257(7) -0.0147(5) 0.021(3) Uani 1 1 d .
C7 C 0.6574(8) -0.0179(8) -0.0398(8) 0.048(5) Uani 1 1 d .
H7 H 0.6454 -0.0539 -0.0279 0.057 Uiso 1 1 calc R
C8 C 0.6700(11) -0.0077(12) -0.0846(8) 0.055(7) Uani 1 1 d .
H8 H 0.6675 -0.0363 -0.1030 0.066 Uiso 1 1 calc R
C9 C 0.6854(12) 0.0436(11) -0.0993(7) 0.052(6) Uani 1 1 d .
H9 H 0.6972 0.0523 -0.1281 0.062 Uiso 1 1 calc R
C10 C 0.6849(9) 0.0838(9) -0.0746(5) 0.044(5) Uani 1 1 d .
H10 H 0.6922 0.1179 -0.0879 0.041 Uiso 1 1 calc R
C11 C 0.6162(10) 0.1819(9) 0.0663(7) 0.049(5) Uani 1 1 d .
H11 H 0.5825 0.1626 0.0502 0.058 Uiso 1 1 calc R
C12 C 0.6182(13) 0.2137(11) 0.1023(9) 0.055(7) Uani 1 1 d .
H12 H 0.5852 0.2144 0.1105 0.066 Uiso 1 1 calc R
C13 C 0.6656(17) 0.2433(10) 0.1257(8) 0.060(10) Uani 1 1 d .
H13 H 0.6666 0.2657 0.1492 0.077 Uiso 1 1 calc R
C14 C 0.7106(13) 0.2401(10) 0.1146(8) 0.057(6) Uani 1 1 d .
H14 H 0.7432 0.2587 0.1320 0.068 Uiso 1 1 calc R
C15 C 0.7125(10) 0.2094(8) 0.0769(6) 0.037(5) Uani 1 1 d .
C16 C 0.7593(9) 0.2055(7) 0.0627(6) 0.034(5) Uani 1 1 d .
C17 C 0.8141(12) 0.2315(12) 0.0818(11) 0.070(9) Uani 1 1 d .
H17 H 0.8220 0.2536 0.1069 0.084 Uiso 1 1 calc R
C18 C 0.8577(12) 0.2232(13) 0.0619(11) 0.075(9) Uani 1 1 d .
H18 H 0.8949 0.2423 0.0730 0.090 Uiso 1 1 calc R
C19 C 0.8460(11) 0.1895(16) 0.0289(10) 0.060(11) Uani 1 1 d .
H19 H 0.8743 0.1836 0.0169 0.075 Uiso 1 1 calc R
C20 C 0.7897(8) 0.1615(11) 0.0106(7) 0.043(5) Uani 1 1 d .
H20 H 0.7819 0.1378 -0.0136 0.051 Uiso 1 1 calc R
C21 C 0.7289(11) 0.2301(10) -0.0511(8) 0.055(6) Uani 1 1 d .
H21 H 0.7630 0.2384 -0.0373 0.066 Uiso 1 1 calc R
C22 C 0.7304(15) 0.2636(11) -0.0858(9) 0.066(8) Uani 1 1 d .
H22 H 0.7653 0.2957 -0.0928 0.080 Uiso 1 1 calc R
C23 C 0.6877(15) 0.2535(11) -0.1081(10) 0.064(8) Uani 1 1 d .
H23 H 0.6918 0.2765 -0.1321 0.077 Uiso 1 1 calc R
C24 C 0.6331(15) 0.2073(12) -0.0973(8) 0.065(8) Uani 1 1 d .
H24 H 0.6004 0.1995 -0.1129 0.078 Uiso 1 1 calc R
C25 C 0.6311(11) 0.1739(9) -0.0615(7) 0.045(6) Uani 1 1 d .
C26 C 0.5773(9) 0.1224(12) -0.0454(8) 0.049(6) Uani 1 1 d .
C27 C 0.5240(14) 0.1034(14) -0.0620(9) 0.055(9) Uani 1 1 d .
H27 H 0.5192 0.1250 -0.0835 0.072 Uiso 1 1 calc R
C28 C 0.4779(14) 0.0546(15) -0.0484(10) 0.072(8) Uani 1 1 d .
H28 H 0.4421 0.0396 -0.0616 0.086 Uiso 1 1 calc R
C29 C 0.4878(11) 0.0283(12) -0.0133(9) 0.062(7) Uani 1 1 d .
H29 H 0.4572 -0.0050 -0.0018 0.075 Uiso 1 1 calc R
C30 C 0.5401(8) 0.0493(9) 0.0048(7) 0.039(5) Uani 1 1 d .
H30 H 0.5447 0.0305 0.0286 0.047 Uiso 1 1 calc R
O1 O 0.667(4) 0.934(5) 0.852(3) 0.13(6) Uani 1 1 d .
O2 O 0.566(4) 0.901(3) 0.896(3) 0.12(5) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
Se2 Sn1 Se8 121.49(9) . 16_554
Se2 Sn1 Se7 113.42(8) . 3_665
Se8 Sn1 Se7 124.80(7) 16_554 3_665
Se2 Sn1 Se9 94.98(8) . 16_554
Se8 Sn1 Se9 90.50(6) 16_554 16_554
Se7 Sn1 Se9 90.13(6) 3_665 16_554
Se2 Sn1 Se1 87.56(8) . .
Se8 Sn1 Se1 88.84(8) 16_554 .
Se7 Sn1 Se1 88.13(7) 3_665 .
Se9 Sn1 Se1 177.34(8) 16_554 .
Se2 Sn2 Se4 124.98(9) . .
Se2 Sn2 Se5 115.55(9) . .
Se4 Sn2 Se5 119.43(8) . .
Se2 Sn2 Se1 89.31(9) . .
Se4 Sn2 Se1 88.13(8) . .
Se5 Sn2 Se1 90.55(8) . .
Se2 Sn2 Se3 84.15(7) . .
Se4 Sn2 Se3 88.73(6) . .
Se5 Sn2 Se3 99.87(7) . .
Se1 Sn2 Se3 169.33(8) . .
Se6 Sn3 Se7 123.91(9) . .
Se6 Sn3 Se5 120.04(9) . 2_655
Se7 Sn3 Se5 115.36(7) . 2_655
Se6 Sn3 Se1 82.92(9) . 2_655
Se7 Sn3 Se1 89.38(8) . 2_655
Se5 Sn3 Se1 89.69(8) 2_655 2_655
Se6 Sn3 Se3 90.03(8) . .
Se7 Sn3 Se3 89.55(6) . .
Se5 Sn3 Se3 99.10(6) 2_655 .
Se1 Sn3 Se3 170.71(8) 2_655 .
Se6 Sn4 Se9 116.83(9) . .
Se6 Sn4 Se4 120.31(10) . .
Se9 Sn4 Se4 122.87(8) . .
Se6 Sn4 Se8 92.31(8) . .
Se9 Sn4 Se8 90.92(7) . .
Se4 Sn4 Se8 86.64(7) . .
Se6 Sn4 Se3 86.81(7) . .
Se9 Sn4 Se3 96.89(7) . .
Se4 Sn4 Se3 86.64(6) . .
Se8 Sn4 Se3 171.66(7) . .
Sn2 Se1 Sn3 84.92(9) . 3_665
Sn2 Se1 Sn1 85.43(9) . .
Sn3 Se1 Sn1 85.85(9) 3_665 .
Sn2 Se2 Sn1 93.93(9) . .
Sn3 Se3 Sn2 119.60(7) . .
Sn3 Se3 Sn4 85.04(6) . .
Sn2 Se3 Sn4 86.63(6) . .
Sn2 Se4 Sn4 97.98(7) . .
Sn2 Se5 Sn3 90.57(6) . 3_665
Sn3 Se6 Sn4 98.08(10) . .
Sn3 Se7 Sn1 92.78(6) . 2_655
Sn1 Se8 Sn4 89.27(7) 10_554 .
Sn4 Se9 Sn1 88.94(7) . 10_554
N5 Fe1 N3 93.0(6) . .
N5 Fe1 N4 95.2(7) . .
N3 Fe1 N4 81.4(7) . .
N5 Fe1 N2 92.5(6) . .
N3 Fe1 N2 173.7(6) . .
N4 Fe1 N2 95.0(6) . .
N5 Fe1 N1 174.7(6) . .
N3 Fe1 N1 92.2(6) . .
N4 Fe1 N1 87.0(6) . .
N2 Fe1 N1 82.5(5) . .
N5 Fe1 N6 82.9(7) . .
N3 Fe1 N6 95.5(7) . .
N4 Fe1 N6 176.3(6) . .
N2 Fe1 N6 88.3(6) . .
N1 Fe1 N6 95.1(6) . .
C1 N1 C5 119.5(15) . .
C1 N1 Fe1 125.5(12) . .
C5 N1 Fe1 114.1(11) . .
C10 N2 C6 116.4(14) . .
C10 N2 Fe1 129.9(13) . .
C6 N2 Fe1 113.5(10) . .
C15 N3 C11 119.4(18) . .
C15 N3 Fe1 113.4(14) . .
C11 N3 Fe1 127.1(16) . .
C20 N4 C16 119.9(18) . .
C20 N4 Fe1 126.1(14) . .
C16 N4 Fe1 114.1(13) . .
C21 N5 C25 116.2(18) . .
C21 N5 Fe1 128.8(16) . .
C25 N5 Fe1 114.5(12) . .
C30 N6 C26 118.0(18) . .
C30 N6 Fe1 127.5(13) . .
C26 N6 Fe1 114.3(14) . .
N1 C1 C2 119.4(18) . .
N1 C1 H1 120.5 . .
C2 C1 H1 120.1 . .
C3 C2 C1 120.2(17) . .
C3 C2 H2 119.8 . .
C1 C2 H2 120.0 . .
C2 C3 C4 122.1(17) . .
C2 C3 H3 118.9 . .
C4 C3 H3 119.0 . .
C3 C4 C5 115.8(18) . .
C3 C4 H4 122.0 . .
C5 C4 H4 122.2 . .
N1 C5 C4 122.7(19) . .
N1 C5 C6 115.8(15) . .
C4 C5 C6 121.4(18) . .
C7 C6 N2 120.8(15) . .
C7 C6 C5 126.1(17) . .
N2 C6 C5 113.0(14) . .
C6 C7 C8 118.5(18) . .
C6 C7 H7 121.1 . .
C8 C7 H7 120.4 . .
C9 C8 C7 117(2) . .
C9 C8 H8 120.9 . .
C7 C8 H8 121.7 . .
C10 C9 C8 123(2) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.8 . .
N2 C10 C9 123.6(19) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
C12 C11 N3 120(2) . .
C12 C11 H11 119.9 . .
N3 C11 H11 119.6 . .
C13 C12 C11 122(2) . .
C13 C12 H12 118.5 . .
C11 C12 H12 119.4 . .
C14 C13 C12 118(2) . .
C14 C13 H13 120.4 . .
C12 C13 H13 121.8 . .
C13 C14 C15 123(3) . .
C13 C14 H14 118.6 . .
C15 C14 H14 118.1 . .
N3 C15 C16 117.0(17) . .
N3 C15 C14 117(2) . .
C16 C15 C14 126(2) . .
N4 C16 C15 113.9(18) . .
N4 C16 C17 119(2) . .
C15 C16 C17 127(2) . .
C18 C17 C16 119(2) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.4 . .
C19 C18 C17 121(2) . .
C19 C18 H18 120.4 . .
C17 C18 H18 118.9 . .
C18 C19 C20 120(3) . .
C18 C19 H19 119.0 . .
C20 C19 H19 120.8 . .
N4 C20 C19 121(2) . .
N4 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
N5 C21 C22 121(3) . .
N5 C21 H21 119.7 . .
C22 C21 H21 119.1 . .
C23 C22 C21 124(3) . .
C23 C22 H22 117.9 . .
C21 C22 H22 118.1 . .
C22 C23 C24 120(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 116(3) . .
C23 C24 H24 122.0 . .
C25 C24 H24 122.0 . .
N5 C25 C24 122(2) . .
N5 C25 C26 113.7(16) . .
C24 C25 C26 124(3) . .
N6 C26 C27 121(2) . .
N6 C26 C25 114.2(18) . .
C27 C26 C25 125(2) . .
C28 C27 C26 122(3) . .
C28 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C27 C28 C29 115(3) . .
C27 C28 H28 122.8 . .
C29 C28 H28 122.4 . .
C30 C29 C28 122(2) . .
C30 C29 H29 118.5 . .
C28 C29 H29 119.2 . .
N6 C30 C29 121(2) . .
N6 C30 H30 119.2 . .
C29 C30 H30 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se2 2.510(3) .
Sn1 Se8 2.509(2) 16_554
Sn1 Se7 2.567(2) 3_665
Sn1 Se9 2.691(2) 16_554
Sn1 Se1 2.727(3) .
Sn2 Se2 2.494(3) .
Sn2 Se4 2.526(2) .
Sn2 Se5 2.546(2) .
Sn2 Se1 2.664(3) .
Sn2 Se3 2.750(2) .
Sn3 Se6 2.466(3) .
Sn3 Se7 2.537(2) .
Sn3 Se5 2.549(2) 2_655
Sn3 Se1 2.699(3) 2_655
Sn3 Se3 2.701(2) .
Sn4 Se6 2.483(3) .
Sn4 Se9 2.508(2) .
Sn4 Se4 2.546(2) .
Sn4 Se8 2.675(2) .
Sn4 Se3 2.828(2) .
Se1 Sn3 2.699(3) 3_665
Se5 Sn3 2.549(2) 3_665
Se7 Sn1 2.567(2) 2_655
Se8 Sn1 2.509(2) 10_554
Se9 Sn1 2.691(2) 10_554
Fe1 N5 1.954(16) .
Fe1 N3 1.964(15) .
Fe1 N4 1.970(16) .
Fe1 N2 1.987(12) .
Fe1 N1 1.976(13) .
Fe1 N6 1.999(16) .
N1 C1 1.33(2) .
N1 C5 1.36(2) .
N2 C10 1.29(2) .
N2 C6 1.41(2) .
N3 C15 1.36(3) .
N3 C11 1.34(3) .
N4 C20 1.35(3) .
N4 C16 1.38(2) .
N5 C21 1.33(3) .
N5 C25 1.39(3) .
N6 C30 1.33(2) .
N6 C26 1.35(3) .
C1 C2 1.44(3) .
C1 H1 0.9300 .
C2 C3 1.32(3) .
C2 H2 0.9300 .
C3 C4 1.38(3) .
C3 H3 0.9300 .
C4 C5 1.42(2) .
C4 H4 0.9300 .
C5 C6 1.45(2) .
C6 C7 1.35(3) .
C7 C8 1.41(3) .
C7 H7 0.9300 .
C8 C9 1.31(4) .
C8 H8 0.9300 .
C9 C10 1.32(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.38(3) .
C11 H11 0.9300 .
C12 C13 1.32(4) .
C12 H12 0.9300 .
C13 C14 1.30(4) .
C13 H13 0.9300 .
C14 C15 1.44(3) .
C14 H14 0.9300 .
C15 C16 1.39(3) .
C16 C17 1.41(3) .
C17 C18 1.44(4) .
C17 H17 0.9300 .
C18 C19 1.29(4) .
C18 H18 0.9300 .
C19 C20 1.43(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.38(3) .
C21 H21 0.9300 .
C22 C23 1.25(4) .
C22 H22 0.9300 .
C23 C24 1.41(4) .
C23 H23 0.9300 .
C24 C25 1.40(3) .
C24 H24 0.9300 .
C25 C26 1.50(3) .
C26 C27 1.36(4) .
C27 C28 1.34(4) .
C27 H27 0.9300 .
C28 C29 1.39(4) .
C28 H28 0.9300 .
C29 C30 1.35(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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_4
Se2 Sn2 Se1 Sn3 100.36(9) . 3_665
Se4 Sn2 Se1 Sn3 -134.61(8) . 3_665
Se5 Sn2 Se1 Sn3 -15.18(8) . 3_665
Se3 Sn2 Se1 Sn3 152.4(4) . 3_665
Se2 Sn2 Se1 Sn1 14.13(8) . .
Se4 Sn2 Se1 Sn1 139.16(8) . .
Se5 Sn2 Se1 Sn1 -101.41(8) . .
Se3 Sn2 Se1 Sn1 66.2(5) . .
Se2 Sn1 Se1 Sn2 -14.05(8) . .
Se8 Sn1 Se1 Sn2 -135.64(8) 16_554 .
Se7 Sn1 Se1 Sn2 99.49(8) 3_665 .
Se9 Sn1 Se1 Sn2 148.7(18) 16_554 .
Se2 Sn1 Se1 Sn3 -99.28(9) . 3_665
Se8 Sn1 Se1 Sn3 139.14(8) 16_554 3_665
Se7 Sn1 Se1 Sn3 14.26(7) 3_665 3_665
Se9 Sn1 Se1 Sn3 63.5(19) 16_554 3_665
Se4 Sn2 Se2 Sn1 -102.60(10) . .
Se5 Sn2 Se2 Sn1 74.91(10) . .
Se1 Sn2 Se2 Sn1 -15.37(9) . .
Se3 Sn2 Se2 Sn1 173.07(9) . .
Se8 Sn1 Se2 Sn2 102.16(10) 16_554 .
Se7 Sn1 Se2 Sn2 -71.89(10) 3_665 .
Se9 Sn1 Se2 Sn2 -164.19(8) 16_554 .
Se1 Sn1 Se2 Sn2 15.02(9) . .
Se6 Sn3 Se3 Sn2 -84.67(10) . .
Se7 Sn3 Se3 Sn2 151.42(8) . .
Se5 Sn3 Se3 Sn2 35.79(10) 2_655 .
Se1 Sn3 Se3 Sn2 -125.2(5) 2_655 .
Se6 Sn3 Se3 Sn4 -1.40(8) . .
Se7 Sn3 Se3 Sn4 -125.31(6) . .
Se5 Sn3 Se3 Sn4 119.06(7) 2_655 .
Se1 Sn3 Se3 Sn4 -41.9(5) 2_655 .
Se2 Sn2 Se3 Sn3 -153.17(10) . .
Se4 Sn2 Se3 Sn3 81.47(9) . .
Se5 Sn2 Se3 Sn3 -38.20(10) . .
Se1 Sn2 Se3 Sn3 154.4(4) . .
Se2 Sn2 Se3 Sn4 124.47(8) . .
Se4 Sn2 Se3 Sn4 -0.88(7) . .
Se5 Sn2 Se3 Sn4 -120.55(7) . .
Se1 Sn2 Se3 Sn4 72.0(5) . .
Se6 Sn4 Se3 Sn3 1.40(8) . .
Se9 Sn4 Se3 Sn3 118.05(6) . .
Se4 Sn4 Se3 Sn3 -119.24(7) . .
Se8 Sn4 Se3 Sn3 -82.8(5) . .
Se6 Sn4 Se3 Sn2 121.51(9) . .
Se9 Sn4 Se3 Sn2 -121.84(6) . .
Se4 Sn4 Se3 Sn2 0.87(7) . .
Se8 Sn4 Se3 Sn2 37.3(5) . .
Se2 Sn2 Se4 Sn4 -80.97(11) . .
Se5 Sn2 Se4 Sn4 101.61(9) . .
Se1 Sn2 Se4 Sn4 -168.82(9) . .
Se3 Sn2 Se4 Sn4 0.99(7) . .
Se6 Sn4 Se4 Sn2 -85.29(11) . .
Se9 Sn4 Se4 Sn2 95.07(9) . .
Se8 Sn4 Se4 Sn2 -176.01(8) . .
Se3 Sn4 Se4 Sn2 -0.96(7) . .
Se2 Sn2 Se5 Sn3 -73.46(10) . 3_665
Se4 Sn2 Se5 Sn3 104.20(8) . 3_665
Se1 Sn2 Se5 Sn3 16.04(8) . 3_665
Se3 Sn2 Se5 Sn3 -161.65(6) . 3_665
Se7 Sn3 Se6 Sn4 91.09(11) . .
Se5 Sn3 Se6 Sn4 -98.94(11) 2_655 .
Se1 Sn3 Se6 Sn4 175.54(11) 2_655 .
Se3 Sn3 Se6 Sn4 1.61(10) . .
Se9 Sn4 Se6 Sn3 -97.65(11) . .
Se4 Sn4 Se6 Sn3 82.70(12) . .
Se8 Sn4 Se6 Sn3 170.16(9) . .
Se3 Sn4 Se6 Sn3 -1.54(9) . .
Se6 Sn3 Se7 Sn1 96.36(10) . 2_655
Se5 Sn3 Se7 Sn1 -74.03(8) 2_655 2_655
Se1 Sn3 Se7 Sn1 15.33(8) 2_655 2_655
Se3 Sn3 Se7 Sn1 -173.90(7) . 2_655
Se6 Sn4 Se8 Sn1 112.14(9) . 10_554
Se9 Sn4 Se8 Sn1 -4.76(7) . 10_554
Se4 Sn4 Se8 Sn1 -127.63(7) . 10_554
Se3 Sn4 Se8 Sn1 -164.1(4) . 10_554
Se6 Sn4 Se9 Sn1 -88.62(9) . 10_554
Se4 Sn4 Se9 Sn1 91.03(8) . 10_554
Se8 Sn4 Se9 Sn1 4.43(6) . 10_554
Se3 Sn4 Se9 Sn1 -178.52(6) . 10_554
N5 Fe1 N1 C1 -169(6) . .
N3 Fe1 N1 C1 -5.1(16) . .
N4 Fe1 N1 C1 76.2(15) . .
N2 Fe1 N1 C1 171.7(15) . .
N6 Fe1 N1 C1 -100.8(15) . .
N5 Fe1 N1 C5 22(7) . .
N3 Fe1 N1 C5 -174.0(13) . .
N4 Fe1 N1 C5 -92.7(13) . .
N2 Fe1 N1 C5 2.8(12) . .
N6 Fe1 N1 C5 90.4(12) . .
N5 Fe1 N2 C10 0.2(18) . .
N3 Fe1 N2 C10 -150(6) . .
N4 Fe1 N2 C10 -95.2(18) . .
N1 Fe1 N2 C10 178.4(18) . .
N6 Fe1 N2 C10 83.0(18) . .
N5 Fe1 N2 C6 -174.4(12) . .
N3 Fe1 N2 C6 35(7) . .
N4 Fe1 N2 C6 90.1(12) . .
N1 Fe1 N2 C6 3.8(11) . .
N6 Fe1 N2 C6 -91.6(12) . .
N5 Fe1 N3 C15 -98.4(13) . .
N4 Fe1 N3 C15 -3.6(12) . .
N2 Fe1 N3 C15 52(7) . .
N1 Fe1 N3 C15 83.0(12) . .
N6 Fe1 N3 C15 178.4(12) . .
N5 Fe1 N3 C11 84.5(16) . .
N4 Fe1 N3 C11 179.3(17) . .
N2 Fe1 N3 C11 -125(6) . .
N1 Fe1 N3 C11 -94.0(16) . .
N6 Fe1 N3 C11 1.4(16) . .
N5 Fe1 N4 C20 -85.9(17) . .
N3 Fe1 N4 C20 -178.1(17) . .
N2 Fe1 N4 C20 7.1(17) . .
N1 Fe1 N4 C20 89.3(17) . .
N6 Fe1 N4 C20 -145(10) . .
N5 Fe1 N4 C16 94.9(13) . .
N3 Fe1 N4 C16 2.7(13) . .
N2 Fe1 N4 C16 -172.2(13) . .
N1 Fe1 N4 C16 -90.0(13) . .
N6 Fe1 N4 C16 36(11) . .
N3 Fe1 N5 C21 88.2(18) . .
N4 Fe1 N5 C21 6.6(18) . .
N2 Fe1 N5 C21 -88.7(18) . .
N1 Fe1 N5 C21 -108(7) . .
N6 Fe1 N5 C21 -176.6(18) . .
N3 Fe1 N5 C25 -100.2(14) . .
N4 Fe1 N5 C25 178.1(13) . .
N2 Fe1 N5 C25 82.8(13) . .
N1 Fe1 N5 C25 64(7) . .
N6 Fe1 N5 C25 -5.1(13) . .
N5 Fe1 N6 C30 178.8(17) . .
N3 Fe1 N6 C30 -88.9(17) . .
N4 Fe1 N6 C30 -122(10) . .
N2 Fe1 N6 C30 86.0(17) . .
N1 Fe1 N6 C30 3.7(17) . .
N5 Fe1 N6 C26 4.5(15) . .
N3 Fe1 N6 C26 96.8(15) . .
N4 Fe1 N6 C26 64(11) . .
N2 Fe1 N6 C26 -88.3(15) . .
N1 Fe1 N6 C26 -170.6(14) . .
C5 N1 C1 C2 -5(3) . .
Fe1 N1 C1 C2 -172.9(15) . .
N1 C1 C2 C3 5(3) . .
C1 C2 C3 C4 -2(3) . .
C2 C3 C4 C5 -3(3) . .
C1 N1 C5 C4 0(3) . .
Fe1 N1 C5 C4 170.0(15) . .
C1 N1 C5 C6 -178.4(16) . .
Fe1 N1 C5 C6 -9(2) . .
C3 C4 C5 N1 3(3) . .
C3 C4 C5 C6 -178.0(17) . .
C10 N2 C6 C7 -6(3) . .
Fe1 N2 C6 C7 169.1(14) . .
C10 N2 C6 C5 175.3(17) . .
Fe1 N2 C6 C5 -9.3(18) . .
N1 C5 C6 C7 -166.4(17) . .
C4 C5 C6 C7 15(3) . .
N1 C5 C6 N2 12(2) . .
C4 C5 C6 N2 -166.8(16) . .
N2 C6 C7 C8 7(3) . .
C5 C6 C7 C8 -174(2) . .
C6 C7 C8 C9 -2(3) . .
C7 C8 C9 C10 -6(4) . .
C6 N2 C10 C9 -1(3) . .
Fe1 N2 C10 C9 -175.4(18) . .
C8 C9 C10 N2 7(4) . .
C15 N3 C11 C12 -3(3) . .
Fe1 N3 C11 C12 173.6(16) . .
N3 C11 C12 C13 2(4) . .
C11 C12 C13 C14 -2(4) . .
C12 C13 C14 C15 4(4) . .
C11 N3 C15 C16 -178.6(17) . .
Fe1 N3 C15 C16 4(2) . .
C11 N3 C15 C14 5(3) . .
Fe1 N3 C15 C14 -172.5(15) . .
C13 C14 C15 N3 -6(3) . .
C13 C14 C15 C16 178(2) . .
C20 N4 C16 C15 179.5(17) . .
Fe1 N4 C16 C15 -1(2) . .
C20 N4 C16 C17 -5(3) . .
Fe1 N4 C16 C17 174.6(19) . .
N3 C15 C16 N4 -2(2) . .
C14 C15 C16 N4 174.3(19) . .
N3 C15 C16 C17 -177(2) . .
C14 C15 C16 C17 -1(4) . .
N4 C16 C17 C18 6(4) . .
C15 C16 C17 C18 -179(3) . .
C16 C17 C18 C19 -4(5) . .
C17 C18 C19 C20 2(6) . .
C16 N4 C20 C19 2(3) . .
Fe1 N4 C20 C19 -177(2) . .
C18 C19 C20 N4 -1(5) . .
C25 N5 C21 C22 5(3) . .
Fe1 N5 C21 C22 176.1(17) . .
N5 C21 C22 C23 -5(4) . .
C21 C22 C23 C24 4(4) . .
C22 C23 C24 C25 -2(4) . .
C21 N5 C25 C24 -3(3) . .
Fe1 N5 C25 C24 -175.9(18) . .
C21 N5 C25 C26 177.5(18) . .
Fe1 N5 C25 C26 5(2) . .
C23 C24 C25 N5 2(3) . .
C23 C24 C25 C26 -179(2) . .
C30 N6 C26 C27 5(3) . .
Fe1 N6 C26 C27 179(2) . .
C30 N6 C26 C25 -177.9(19) . .
Fe1 N6 C26 C25 -3(2) . .
N5 C25 C26 N6 -1(3) . .
C24 C25 C26 N6 180(2) . .
N5 C25 C26 C27 176(3) . .
C24 C25 C26 C27 -3(4) . .
N6 C26 C27 C28 -8(5) . .
C25 C26 C27 C28 175(3) . .
C26 C27 C28 C29 6(5) . .
C27 C28 C29 C30 -2(5) . .
C26 N6 C30 C29 0(3) . .
Fe1 N6 C30 C29 -174.5(19) . .
C28 C29 C30 N6 -1(4) . .
