#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:32:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180043 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/37/7033762.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_7033762
loop_
_publ_author_name
'Wu, Jing'
'Pu, Ya-Yang'
'Zhao, Xiao-Wei'
'Qian, Li-Wen'
'Bian, Guo-Qing'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Photo-electroactive ternary chalcogenido-indate-stannates with a unique
 2-D porous structure.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4520
_journal_page_last               4525
_journal_paper_doi               10.1039/c4dt03333g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C39 H36 Fe In2 N7 O2 S8 Sn2'
_chemical_formula_weight         1414.11
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.130(3)
_cell_length_b                   23.728(5)
_cell_length_c                   15.450(3)
_cell_measurement_reflns_used    18579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     5291(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43446
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.060
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            'dark Red'
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       Block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0020P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7145
_reflns_number_total             9271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03333g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7033760--7033763.cif.'
_cod_database_code               7033762
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.196
_shelx_estimated_absorpt_t_max   0.713
#END Tags that were not found in dictionaries
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
Fe1 Fe 0.59824(10) 0.78616(6) 0.72771(10) 0.0382(4) Uani 1 1 d . . .
In1 In 0.39259(5) 0.35048(3) 0.73234(5) 0.0429(2) Uani 0.5 1 d . . P
Sn3 Sn 0.39259(5) 0.35048(3) 0.73234(5) 0.0429(2) Uani 0.5 1 d . . P
In2 In 0.56106(6) 0.29604(4) 0.94614(6) 0.0475(2) Uani 0.5 1 d . . P
Sn4 Sn 0.56106(6) 0.29604(4) 0.94614(6) 0.0475(2) Uani 0.5 1 d . . P
Sn1 Sn 0.46282(6) 0.44496(3) 0.93556(6) 0.0502(2) Uani 0.5 1 d . . P
In3 In 0.46282(6) 0.44496(3) 0.93556(6) 0.0502(2) Uani 0.5 1 d . . P
Sn2 Sn 0.22192(5) 0.28428(3) 0.58532(6) 0.0465(2) Uani 0.5 1 d . . P
In4 In 0.22192(5) 0.28428(3) 0.58532(6) 0.0465(2) Uani 0.5 1 d . . P
S1 S 0.6170(2) 0.48742(16) 0.9942(3) 0.0745(11) Uani 1 1 d . . .
S2 S 0.4018(2) 0.44955(12) 0.7713(2) 0.0587(8) Uani 1 1 d . . .
S3 S 0.4424(2) 0.35028(14) 0.9836(2) 0.0594(8) Uani 1 1 d . . .
S4 S 0.5358(2) 0.29695(14) 0.7833(2) 0.0533(8) Uani 1 1 d . . .
S5 S 0.3373(2) 0.34790(14) 0.5629(2) 0.0520(7) Uani 1 1 d . . .
S6 S 0.2642(2) 0.29167(13) 0.7494(2) 0.0508(7) Uani 1 1 d . . .
S7 S 0.0591(2) 0.30111(14) 0.5066(2) 0.0564(8) Uani 1 1 d . . .
S8 S 0.2275(2) 0.18975(14) 0.5279(2) 0.0560(8) Uani 1 1 d . . .
N1 N 0.6836(6) 0.8456(3) 0.7137(6) 0.043(2) Uani 1 1 d . . .
N2 N 0.6733(6) 0.7907(4) 0.8562(6) 0.047(2) Uani 1 1 d . . .
N3 N 0.6769(6) 0.7251(3) 0.7071(6) 0.0367(19) Uani 1 1 d . . .
N4 N 0.5236(6) 0.7223(4) 0.7491(6) 0.041(2) Uani 1 1 d . . .
N5 N 0.5229(6) 0.7881(3) 0.5975(6) 0.042(2) Uani 1 1 d . . .
N6 N 0.5073(6) 0.8437(4) 0.7401(6) 0.043(2) Uani 1 1 d . . .
C1 C 0.6886(8) 0.8724(5) 0.6401(8) 0.053(3) Uani 1 1 d . . .
H1 H 0.6435 0.8655 0.5852 0.063 Uiso 1 1 calc R U .
C2 C 0.7603(11) 0.9111(5) 0.6423(11) 0.066(4) Uani 1 1 d . . .
H2 H 0.7601 0.9296 0.5892 0.079 Uiso 1 1 calc R U .
C3 C 0.8270(11) 0.9216(6) 0.7170(12) 0.075(4) Uani 1 1 d . . .
H3 H 0.8743 0.9467 0.7172 0.090 Uiso 1 1 calc R U .
C4 C 0.8252(9) 0.8937(5) 0.7975(10) 0.059(3) Uani 1 1 d . . .
C5 C 0.7533(7) 0.8567(5) 0.7917(8) 0.046(3) Uani 1 1 d . . .
C6 C 0.6659(9) 0.7633(6) 0.9293(9) 0.064(4) Uani 1 1 d . . .
H6 H 0.6163 0.7388 0.9220 0.077 Uiso 1 1 calc R U .
C7 C 0.7274(10) 0.7693(7) 1.0147(10) 0.077(4) Uani 1 1 d . . .
H7 H 0.7171 0.7500 1.0632 0.092 Uiso 1 1 calc R U .
C8 C 0.8044(11) 0.8036(7) 1.0294(10) 0.088(5) Uani 1 1 d . . .
H8 H 0.8494 0.8052 1.0856 0.105 Uiso 1 1 calc R U .
C9 C 0.8119(10) 0.8371(7) 0.9529(9) 0.080(4) Uani 1 1 d . . .
C10 C 0.7461(8) 0.8277(5) 0.8703(8) 0.050(3) Uani 1 1 d . . .
C11 C 0.8953(12) 0.9022(7) 0.8839(14) 0.097(5) Uani 1 1 d . . .
H11 H 0.9436 0.9273 0.8879 0.116 Uiso 1 1 calc R U .
C12 C 0.8913(10) 0.8745(7) 0.9575(13) 0.094(5) Uani 1 1 d . . .
H12 H 0.9384 0.8788 1.0119 0.113 Uiso 1 1 calc R U .
C13 C 0.7554(8) 0.7271(5) 0.6834(8) 0.046(3) Uani 1 1 d . . .
H13 H 0.7793 0.7621 0.6751 0.056 Uiso 1 1 calc R U .
C14 C 0.8029(8) 0.6783(5) 0.6706(8) 0.050(3) Uani 1 1 d . . .
H14 H 0.8567 0.6818 0.6538 0.060 Uiso 1 1 calc R U .
C15 C 0.7721(9) 0.6275(5) 0.6822(9) 0.063(4) Uani 1 1 d . . .
H15 H 0.8039 0.5953 0.6743 0.076 Uiso 1 1 calc R U .
C16 C 0.6913(8) 0.6236(5) 0.7066(9) 0.058(3) Uani 1 1 d . . .
C17 C 0.6465(7) 0.6720(4) 0.7191(8) 0.043(3) Uani 1 1 d . . .
C18 C 0.4463(7) 0.7210(5) 0.7716(8) 0.048(3) Uani 1 1 d . . .
H18 H 0.4191 0.7552 0.7787 0.058 Uiso 1 1 calc R U .
C19 C 0.4024(9) 0.6712(5) 0.7854(9) 0.057(3) Uani 1 1 d . . .
H19 H 0.3469 0.6728 0.7995 0.069 Uiso 1 1 calc R U .
C20 C 0.4398(8) 0.6224(5) 0.7784(8) 0.056(3) Uani 1 1 d . . .
H20 H 0.4108 0.5897 0.7890 0.068 Uiso 1 1 calc R U .
C21 C 0.5238(9) 0.6179(5) 0.7550(9) 0.060(3) Uani 1 1 d . . .
C22 C 0.5630(7) 0.6728(5) 0.7428(8) 0.045(3) Uani 1 1 d . . .
C23 C 0.6503(10) 0.5700(5) 0.7219(13) 0.091(6) Uani 1 1 d . . .
H23 H 0.6801 0.5364 0.7172 0.109 Uiso 1 1 calc R U .
C24 C 0.5706(11) 0.5687(6) 0.7426(13) 0.094(6) Uani 1 1 d . . .
H24 H 0.5451 0.5339 0.7491 0.113 Uiso 1 1 calc R U .
C25 C 0.5342(9) 0.7609(5) 0.5264(8) 0.059(3) Uani 1 1 d . . .
H25 H 0.5851 0.7373 0.5345 0.070 Uiso 1 1 calc R U .
C26 C 0.4722(11) 0.7668(6) 0.4405(8) 0.072(4) Uani 1 1 d . . .
H26 H 0.4800 0.7455 0.3929 0.087 Uiso 1 1 calc R U .
C27 C 0.4029(11) 0.8018(7) 0.4256(9) 0.081(4) Uani 1 1 d . . .
H27 H 0.3630 0.8058 0.3670 0.097 Uiso 1 1 calc R U .
C28 C 0.3873(9) 0.8341(6) 0.4978(9) 0.064(3) Uani 1 1 d . . .
C29 C 0.4503(8) 0.8258(5) 0.5846(7) 0.048(3) Uani 1 1 d . . .
C30 C 0.5018(10) 0.8706(5) 0.8148(10) 0.065(4) Uani 1 1 d . . .
H30 H 0.5468 0.8643 0.8700 0.078 Uiso 1 1 calc R U .
C31 C 0.4292(11) 0.9081(6) 0.8108(12) 0.079(5) Uani 1 1 d . . .
H31 H 0.4245 0.9244 0.8640 0.095 Uiso 1 1 calc R U .
C32 C 0.3671(11) 0.9209(6) 0.7326(12) 0.076(4) Uani 1 1 d . . .
H32 H 0.3217 0.9476 0.7308 0.091 Uiso 1 1 calc R U .
C33 C 0.3697(10) 0.8937(5) 0.6514(11) 0.067(4) Uani 1 1 d . . .
C34 C 0.4425(8) 0.8543(4) 0.6616(8) 0.046(3) Uani 1 1 d . . .
C35 C 0.3108(11) 0.8747(8) 0.4909(13) 0.097(5) Uani 1 1 d . . .
H35 H 0.2666 0.8810 0.4352 0.116 Uiso 1 1 calc R U .
C36 C 0.3057(10) 0.9018(7) 0.5632(14) 0.089(5) Uani 1 1 d . . .
H36 H 0.2580 0.9277 0.5568 0.107 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
N3 Fe1 N1 93.6(3) . .
N3 Fe1 N2 90.6(4) . .
N1 Fe1 N2 82.7(4) . .
N3 Fe1 N4 82.3(3) . .
N1 Fe1 N4 174.3(4) . .
N2 Fe1 N4 93.4(4) . .
N3 Fe1 N6 174.0(4) . .
N1 Fe1 N6 90.8(4) . .
N2 Fe1 N6 94.1(4) . .
N4 Fe1 N6 93.6(3) . .
N3 Fe1 N5 92.6(3) . .
N1 Fe1 N5 93.9(4) . .
N2 Fe1 N5 175.5(4) . .
N4 Fe1 N5 90.2(4) . .
N6 Fe1 N5 83.0(4) . .
S2 In1 S4 116.60(12) . .
S2 In1 S6 120.72(11) . .
S4 In1 S6 108.89(12) . .
S2 In1 S5 105.09(11) . .
S4 In1 S5 108.20(11) . .
S6 In1 S5 94.10(10) . .
S2 In1 Sn2 127.70(9) . .
S4 In1 Sn2 114.45(9) . .
S6 In1 Sn2 47.38(7) . .
S5 In1 Sn2 46.90(7) . .
S3 In2 S4 110.24(11) . .
S3 In2 S8 121.33(12) . 4_666
S4 In2 S8 110.30(11) . 4_666
S3 In2 S7 108.05(11) . 4_666
S4 In2 S7 112.40(12) . 4_666
S8 In2 S7 93.39(11) 4_666 4_666
S3 In2 Sn2 127.10(9) . 4_666
S4 In2 Sn2 122.18(8) . 4_666
S8 In2 Sn2 46.62(8) 4_666 4_666
S7 In2 Sn2 46.77(7) 4_666 4_666
S3 In2 In4 127.10(9) . 4_666
S4 In2 In4 122.18(8) . 4_666
S8 In2 In4 46.62(8) 4_666 4_666
S7 In2 In4 46.77(7) 4_666 4_666
Sn2 In2 In4 0.00(3) 4_666 4_666
S3 Sn1 S2 108.62(11) . .
S3 Sn1 S1 110.35(13) . 3_667
S2 Sn1 S1 110.53(14) . 3_667
S3 Sn1 S1 117.66(14) . .
S2 Sn1 S1 112.87(14) . .
S1 Sn1 S1 96.21(10) 3_667 .
S3 Sn1 Sn1 127.44(10) . 3_667
S2 Sn1 Sn1 123.61(8) . 3_667
S1 Sn1 Sn1 48.13(8) 3_667 3_667
S1 Sn1 Sn1 48.07(8) . 3_667
S3 Sn1 In3 127.44(10) . 3_667
S2 Sn1 In3 123.61(8) . 3_667
S1 Sn1 In3 48.13(8) 3_667 3_667
S1 Sn1 In3 48.07(8) . 3_667
Sn1 Sn1 In3 0.00(3) 3_667 3_667
S5 Sn2 S8 114.88(11) . .
S5 Sn2 S6 97.45(10) . .
S8 Sn2 S6 114.97(12) . .
S5 Sn2 S7 119.62(12) . .
S8 Sn2 S7 96.35(11) . .
S6 Sn2 S7 114.85(11) . .
S5 Sn2 In1 49.18(7) . .
S8 Sn2 In1 126.13(8) . .
S6 Sn2 In1 48.46(7) . .
S7 Sn2 In1 137.41(8) . .
S5 Sn2 In2 133.46(8) . 4_565
S8 Sn2 In2 48.04(8) . 4_565
S6 Sn2 In2 129.01(8) . 4_565
S7 Sn2 In2 48.31(8) . 4_565
In1 Sn2 In2 173.59(4) . 4_565
In3 S1 Sn1 0.0 3_667 3_667
In3 S1 Sn1 83.8 3_667 .
Sn1 S1 Sn1 83.79(10) 3_667 .
In1 S2 Sn1 101.05(12) . .
Sn1 S3 In2 104.43(11) . .
In2 S4 In1 100.85(11) . .
Sn2 S5 In1 83.92(9) . .
Sn2 S6 In1 84.16(9) . .
Sn2 S7 Sn4 84.92(10) . 4_565
Sn2 S7 In2 84.92(10) . 4_565
Sn4 S7 In2 0.0 4_565 4_565
Sn2 S8 Sn4 85.34(10) . 4_565
Sn2 S8 In2 85.34(10) . 4_565
Sn4 S8 In2 0.0 4_565 4_565
C1 N1 C5 116.0(10) . .
C1 N1 Fe1 130.3(9) . .
C5 N1 Fe1 113.4(7) . .
C6 N2 C10 116.3(11) . .
C6 N2 Fe1 130.9(9) . .
C10 N2 Fe1 112.8(7) . .
C13 N3 C17 115.4(8) . .
C13 N3 Fe1 130.3(7) . .
C17 N3 Fe1 114.3(6) . .
C18 N4 C22 116.8(9) . .
C18 N4 Fe1 131.3(8) . .
C22 N4 Fe1 111.9(7) . .
C25 N5 C29 119.2(10) . .
C25 N5 Fe1 130.3(8) . .
C29 N5 Fe1 110.5(7) . .
C34 N6 C30 118.3(10) . .
C34 N6 Fe1 112.5(7) . .
C30 N6 Fe1 129.2(9) . .
N1 C1 C2 122.1(13) . .
C3 C2 C1 121.9(13) . .
C2 C3 C4 118.1(13) . .
C5 C4 C3 117.6(13) . .
C5 C4 C11 119.5(13) . .
C3 C4 C11 122.9(14) . .
N1 C5 C4 124.2(11) . .
N1 C5 C10 115.0(10) . .
C4 C5 C10 120.8(12) . .
N2 C6 C7 123.8(12) . .
C6 C7 C8 120.9(13) . .
C7 C8 C9 117.1(13) . .
C10 C9 C8 116.9(14) . .
C10 C9 C12 119.4(14) . .
C8 C9 C12 123.3(14) . .
N2 C10 C9 124.8(12) . .
N2 C10 C5 115.8(11) . .
C9 C10 C5 119.4(12) . .
C12 C11 C4 120.7(15) . .
C11 C12 C9 120.0(15) . .
N3 C13 C14 122.6(10) . .
C15 C14 C13 121.0(10) . .
C14 C15 C16 118.1(11) . .
C17 C16 C15 119.7(11) . .
C17 C16 C23 116.9(10) . .
C15 C16 C23 123.4(11) . .
N3 C17 C16 123.2(9) . .
N3 C17 C22 112.6(9) . .
C16 C17 C22 124.2(10) . .
N4 C18 C19 123.9(11) . .
C20 C19 C18 119.8(11) . .
C19 C20 C21 122.0(12) . .
C24 C21 C20 128.3(12) . .
C24 C21 C22 118.6(11) . .
C20 C21 C22 113.1(11) . .
N4 C22 C17 118.9(10) . .
N4 C22 C21 124.4(10) . .
C17 C22 C21 116.7(10) . .
C24 C23 C16 120.9(12) . .
C23 C24 C21 122.8(13) . .
N5 C25 C26 121.7(13) . .
C27 C26 C25 120.8(13) . .
C26 C27 C28 121.0(13) . .
C29 C28 C27 116.5(12) . .
C29 C28 C35 116.7(13) . .
C27 C28 C35 126.8(14) . .
N5 C29 C34 117.0(9) . .
N5 C29 C28 120.6(11) . .
C34 C29 C28 122.4(11) . .
N6 C30 C31 120.9(14) . .
C32 C31 C30 121.2(14) . .
C31 C32 C33 120.1(13) . .
C34 C33 C32 115.3(14) . .
C34 C33 C36 118.5(13) . .
C32 C33 C36 126.2(14) . .
N6 C34 C29 117.0(10) . .
N6 C34 C33 124.0(11) . .
C29 C34 C33 118.9(12) . .
C36 C35 C28 120.1(15) . .
C35 C36 C33 123.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.961(8) .
Fe1 N1 1.968(8) .
Fe1 N2 1.972(10) .
Fe1 N4 1.976(8) .
Fe1 N6 1.989(9) .
Fe1 N5 1.993(10) .
In1 S2 2.420(3) .
In1 S4 2.430(3) .
In1 S6 2.470(3) .
In1 S5 2.498(3) .
In1 Sn2 3.2826(14) .
In2 S3 2.416(3) .
In2 S4 2.429(3) .
In2 S8 2.479(3) 4_666
In2 S7 2.491(3) 4_666
In2 Sn2 3.3226(14) 4_666
In2 In4 3.3226(14) 4_666
Sn1 S3 2.415(3) .
Sn1 S2 2.429(4) .
Sn1 S1 2.449(3) 3_667
Sn1 S1 2.451(3) .
Sn1 Sn1 3.2725(16) 3_667
Sn1 In3 3.2725(16) 3_667
Sn2 S5 2.410(3) .
Sn2 S8 2.423(3) .
Sn2 S6 2.428(3) .
Sn2 S7 2.431(3) .
Sn2 In2 3.3226(14) 4_565
S1 In3 2.449(3) 3_667
S1 Sn1 2.449(3) 3_667
S7 Sn4 2.491(3) 4_565
S7 In2 2.491(3) 4_565
S8 Sn4 2.479(3) 4_565
S8 In2 2.479(3) 4_565
N1 C1 1.324(13) .
N1 C5 1.369(14) .
N2 C6 1.338(14) .
N2 C10 1.374(14) .
N3 C13 1.345(12) .
N3 C17 1.372(12) .
N4 C18 1.316(12) .
N4 C22 1.335(13) .
N5 C25 1.329(14) .
N5 C29 1.383(14) .
N6 C34 1.334(14) .
N6 C30 1.343(15) .
C1 C2 1.413(16) .
C2 C3 1.31(2) .
C3 C4 1.416(19) .
C4 C5 1.381(16) .
C4 C11 1.45(2) .
C5 C10 1.427(16) .
C6 C7 1.374(19) .
C7 C8 1.38(2) .
C8 C9 1.46(2) .
C9 C10 1.381(17) .
C9 C12 1.48(2) .
C11 C12 1.33(2) .
C13 C14 1.407(15) .
C14 C15 1.323(16) .
C15 C16 1.387(16) .
C16 C17 1.375(15) .
C16 C23 1.466(17) .
C17 C22 1.417(14) .
C18 C19 1.404(15) .
C19 C20 1.306(16) .
C20 C21 1.425(16) .
C21 C24 1.408(17) .
C21 C22 1.466(16) .
C23 C24 1.337(17) .
C25 C26 1.383(17) .
C26 C27 1.302(19) .
C27 C28 1.431(19) .
C28 C29 1.407(16) .
C28 C35 1.485(19) .
C29 C34 1.404(15) .
C30 C31 1.400(19) .
C31 C32 1.32(2) .
C32 C33 1.42(2) .
C33 C34 1.417(16) .
C33 C36 1.43(2) .
C35 C36 1.31(2) .
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
C5 N1 C1 C2 -1.4(16)
Fe1 N1 C1 C2 -174.6(8)
N1 C1 C2 C3 1.6(19)
C1 C2 C3 C4 -1(2)
C2 C3 C4 C5 0.5(19)
C2 C3 C4 C11 -179.9(14)
C1 N1 C5 C4 1.0(16)
Fe1 N1 C5 C4 175.3(9)
C1 N1 C5 C10 179.6(9)
Fe1 N1 C5 C10 -6.1(12)
C3 C4 C5 N1 -0.5(17)
C11 C4 C5 N1 179.9(12)
C3 C4 C5 C10 -179.0(11)
C11 C4 C5 C10 1.4(18)
C10 N2 C6 C7 -1.7(19)
Fe1 N2 C6 C7 176.5(11)
N2 C6 C7 C8 -2(2)
C6 C7 C8 C9 6(2)
C7 C8 C9 C10 -6(2)
C7 C8 C9 C12 -178.4(15)
C6 N2 C10 C9 1.7(18)
Fe1 N2 C10 C9 -176.9(11)
C6 N2 C10 C5 180.0(10)
Fe1 N2 C10 C5 1.4(12)
C8 C9 C10 N2 2(2)
C12 C9 C10 N2 175.0(13)
C8 C9 C10 C5 -176.1(12)
C12 C9 C10 C5 -3(2)
N1 C5 C10 N2 3.1(14)
C4 C5 C10 N2 -178.2(10)
N1 C5 C10 C9 -178.5(11)
C4 C5 C10 C9 0.2(17)
C5 C4 C11 C12 0(2)
C3 C4 C11 C12 -179.2(15)
C4 C11 C12 C9 -3(3)
C10 C9 C12 C11 5(3)
C8 C9 C12 C11 177.4(17)
C17 N3 C13 C14 0.7(16)
Fe1 N3 C13 C14 -179.4(8)
N3 C13 C14 C15 -0.5(19)
C13 C14 C15 C16 1(2)
C14 C15 C16 C17 -1(2)
C14 C15 C16 C23 -179.6(14)
C13 N3 C17 C16 -1.1(16)
Fe1 N3 C17 C16 179.0(10)
C13 N3 C17 C22 -179.3(10)
Fe1 N3 C17 C22 0.9(12)
C15 C16 C17 N3 1(2)
C23 C16 C17 N3 -179.9(13)
C15 C16 C17 C22 179.2(12)
C23 C16 C17 C22 -2(2)
C22 N4 C18 C19 -2.6(17)
Fe1 N4 C18 C19 -179.1(9)
N4 C18 C19 C20 2(2)
C18 C19 C20 C21 -1(2)
C19 C20 C21 C24 -178.1(16)
C19 C20 C21 C22 1.6(19)
C18 N4 C22 C17 -179.8(10)
Fe1 N4 C22 C17 -2.6(13)
C18 N4 C22 C21 3.0(17)
Fe1 N4 C22 C21 -179.8(9)
N3 C17 C22 N4 1.2(15)
C16 C17 C22 N4 -176.9(12)
N3 C17 C22 C21 178.6(10)
C16 C17 C22 C21 0.5(18)
C24 C21 C22 N4 177.3(14)
C20 C21 C22 N4 -2.5(18)
C24 C21 C22 C17 0.0(19)
C20 C21 C22 C17 -179.7(11)
C17 C16 C23 C24 3(3)
C15 C16 C23 C24 -178.0(17)
C16 C23 C24 C21 -3(3)
C20 C21 C24 C23 -179.0(16)
C22 C21 C24 C23 1(3)
C29 N5 C25 C26 -3.8(17)
Fe1 N5 C25 C26 178.2(10)
N5 C25 C26 C27 4(2)
C25 C26 C27 C28 -2(2)
C26 C27 C28 C29 0(2)
C26 C27 C28 C35 -179.1(16)
C25 N5 C29 C34 -178.7(10)
Fe1 N5 C29 C34 -0.4(12)
C25 N5 C29 C28 2.0(16)
Fe1 N5 C29 C28 -179.7(9)
C27 C28 C29 N5 -0.1(18)
C35 C28 C29 N5 179.1(11)
C27 C28 C29 C34 -179.3(12)
C35 C28 C29 C34 -0.1(19)
C34 N6 C30 C31 1.0(17)
Fe1 N6 C30 C31 -176.7(9)
N6 C30 C31 C32 -4(2)
C30 C31 C32 C33 4(2)
C31 C32 C33 C34 -1(2)
C31 C32 C33 C36 177.8(15)
C30 N6 C34 C29 179.7(10)
Fe1 N6 C34 C29 -2.3(12)
C30 N6 C34 C33 2.2(16)
Fe1 N6 C34 C33 -179.7(9)
N5 C29 C34 N6 1.8(15)
C28 C29 C34 N6 -178.9(11)
N5 C29 C34 C33 179.4(10)
C28 C29 C34 C33 -1.3(17)
C32 C33 C34 N6 -2.3(18)
C36 C33 C34 N6 178.9(12)
C32 C33 C34 C29 -179.7(11)
C36 C33 C34 C29 1.5(18)
C29 C28 C35 C36 2(2)
C27 C28 C35 C36 -179.4(16)
C28 C35 C36 C33 -1(3)
C34 C33 C36 C35 0(2)
C32 C33 C36 C35 -178.8(16)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.500 -0.004 765 154 ' '
2 0.004 0.000 0.488 765 153 ' '
