#------------------------------------------------------------------------------
#$Date: 2015-07-05 11:16:09 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140087 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343098.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_4343098
loop_
_publ_author_name
'Du, Cheng-Feng'
'Li, Jian-Rong'
'Zhang, Bo'
'Shen, Nan-Nan'
'Huang, Xiao-Ying'
_publ_section_title
;
 From T2,2@Bmmim to Alkali@T2,2@Bmmim Ivory Ball-like Clusters:
 Ionothermal Syntheses, Precise Doping, and Photocatalytic Properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5874
_journal_page_last               5878
_journal_paper_doi               10.1021/acs.inorgchem.5b00652
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H136 Cs In9 N16 Se38 Sn7'
_chemical_formula_sum            'C72 H136 Cs In9 N16 Se38 Sn7'
_chemical_formula_weight         6223.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6437(2)
_cell_length_b                   19.6437(2)
_cell_length_c                   37.7046(8)
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5650
_cell_measurement_theta_min      3.9100
_cell_volume                     14549.3(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            19941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.638
_diffrn_reflns_theta_min         3.953
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    33.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             11272
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.674
_refine_diff_density_min         -4.236
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0800P)²+250.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6648
_reflns_number_total             7563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00652_si_001.cif
_cod_data_source_block           2-CD8-38C-CU
_cod_depositor_comments
'Adding full bibliography for 4343097--4343099.cif.'
_cod_database_code               4343098
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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 0.10165(2) 0.26539(2) 0.51118(2) 0.01628(12) Uani 0.4375 1 d . . P A .
Sn2 Sn 0.29934(2) 0.29171(2) 0.51492(2) 0.02138(12) Uani 0.4375 1 d . . P A .
Sn3 Sn 0.21026(2) 0.17476(2) 0.58508(2) 0.01633(12) Uani 0.4375 1 d . . P A .
Sn4 Sn 0.18751(2) 0.37231(2) 0.58879(2) 0.01607(12) Uani 0.4375 1 d . . P A .
In1 In 0.10165(2) 0.26539(2) 0.51118(2) 0.01628(12) Uani 0.5625 1 d . . P A 2
In2 In 0.29934(2) 0.29171(2) 0.51492(2) 0.02138(12) Uani 0.5625 1 d . . P A 2
In3 In 0.21026(2) 0.17476(2) 0.58508(2) 0.01633(12) Uani 0.5625 1 d . . P A 2
In4 In 0.18751(2) 0.37231(2) 0.58879(2) 0.01607(12) Uani 0.5625 1 d . . P A 2
Se1 Se 0.0000 0.2500 0.46933(3) 0.0169(2) Uani 1 2 d S T P . .
Se2 Se 0.20289(4) 0.28194(4) 0.46936(2) 0.02193(17) Uani 1 1 d . . . . .
Se3 Se 0.10482(4) 0.15628(4) 0.54725(2) 0.01835(16) Uani 1 1 d . . . . .
Se4 Se 0.08152(4) 0.37008(4) 0.54970(2) 0.01879(16) Uani 1 1 d . . . . .
Se5 Se 0.32022(4) 0.18178(4) 0.54952(2) 0.01971(16) Uani 1 1 d . . . . .
Se6 Se 0.40822(4) 0.31355(5) 0.47811(2) 0.0331(2) Uani 1 1 d . . . . .
Se7 Se 0.48326(6) 0.30656(7) 0.52506(4) 0.0534(3) Uani 1 1 d . . . . .
Se8 Se 0.29710(4) 0.39560(4) 0.55557(2) 0.02052(16) Uani 1 1 d . . . . .
Se9 Se 0.18878(4) 0.26927(3) 0.62956(2) 0.01682(15) Uani 1 1 d . . . . .
Se10 Se 0.18459(4) 0.47707(4) 0.62898(2) 0.01960(16) Uani 1 1 d . . . . .
Cs1 Cs 0.0000 0.2500 0.6250 0.02118(18) Uani 1 4 d S T P A .
N1 N -0.0699(4) 0.5767(4) 0.5698(2) 0.0351(16) Uani 1 1 d . . . . .
N2 N 0.0176(4) 0.6177(3) 0.5967(2) 0.0343(16) Uani 1 1 d . . . . .
N3 N 0.3368(5) 0.5215(5) 0.4952(3) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.3577(5) 0.5918(5) 0.5371(3) 0.058(3) Uani 1 1 d . . . . .
C1 C -0.0916(5) 0.6019(4) 0.6022(2) 0.0347(18) Uani 1 1 d . . . . .
H1A H -0.1369 0.6011 0.6110 0.042 Uiso 1 1 calc R U . . .
C2 C -0.0377(5) 0.6272(4) 0.6187(2) 0.0337(18) Uani 1 1 d . . . . .
H2A H -0.0372 0.6480 0.6415 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0031(5) 0.5861(4) 0.5669(2) 0.0337(18) Uani 1 1 d . . . . .
C4 C -0.1126(6) 0.5406(5) 0.5450(3) 0.042(2) Uani 1 1 d . . . . .
H4A H -0.1083 0.5614 0.5214 0.063 Uiso 1 1 calc R U . . .
H4B H -0.1601 0.5431 0.5528 0.063 Uiso 1 1 calc R U . . .
H4C H -0.0983 0.4928 0.5438 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0395(6) 0.5636(4) 0.5372(3) 0.043(2) Uani 1 1 d . . . . .
H5A H 0.0159 0.5730 0.5148 0.065 Uiso 1 1 calc R U . . .
H5B H 0.0480 0.5146 0.5392 0.065 Uiso 1 1 calc R U . . .
H5C H 0.0829 0.5882 0.5376 0.065 Uiso 1 1 calc R U . . .
C6 C 0.0881(5) 0.6400(5) 0.6045(3) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.1133 0.6451 0.5819 0.052 Uiso 1 1 calc R U . . .
H6B H 0.1111 0.6042 0.6186 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0909(6) 0.7056(6) 0.6244(3) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.0679 0.7000 0.6476 0.063 Uiso 1 1 calc R U . . .
H7B H 0.0662 0.7411 0.6110 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1651(8) 0.7287(10) 0.6305(4) 0.082(5) Uani 1 1 d . . . . .
H8A H 0.1906 0.7232 0.6080 0.098 Uiso 1 1 calc R U . . .
H8B H 0.1650 0.7778 0.6364 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2010(7) 0.6923(9) 0.6583(4) 0.076(4) Uani 1 1 d . . . . .
H9A H 0.2446 0.7148 0.6630 0.114 Uiso 1 1 calc R U . . .
H9B H 0.2092 0.6453 0.6507 0.114 Uiso 1 1 calc R U . . .
H9C H 0.1734 0.6922 0.6800 0.114 Uiso 1 1 calc R U . . .
C10 C 0.4063(6) 0.5228(8) 0.4990(4) 0.066(4) Uani 1 1 d . . . . .
H10A H 0.4389 0.4973 0.4860 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4184(6) 0.5686(9) 0.5256(5) 0.076(4) Uani 1 1 d . . . . .
H11A H 0.4618 0.5818 0.5343 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3086(6) 0.5629(5) 0.5183(3) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.3011(7) 0.4809(7) 0.4679(3) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.2607 0.4598 0.4784 0.088 Uiso 1 1 calc R U . . .
H13B H 0.3317 0.4454 0.4590 0.088 Uiso 1 1 calc DR U . . .
H13C H 0.2875 0.5106 0.4483 0.088 Uiso 1 1 calc R U . . .
C14 C 0.2335(6) 0.5731(6) 0.5224(4) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.2106 0.5628 0.5000 0.091 Uiso 1 1 calc R U . . .
H14B H 0.2244 0.6205 0.5291 0.091 Uiso 1 1 calc R U . . .
H14C H 0.2163 0.5427 0.5410 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3486(7) 0.6428(6) 0.5661(4) 0.067(4) Uani 1 1 d . . . . .
H15A H 0.3916 0.6682 0.5695 0.081 Uiso 1 1 calc R U . . .
H15B H 0.3129 0.6758 0.5592 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3289(8) 0.6091(7) 0.5999(5) 0.083(5) Uani 1 1 d . . . . .
H16A H 0.3210 0.6448 0.6180 0.099 Uiso 1 1 calc R U . . .
H16B H 0.2852 0.5850 0.5962 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3793(9) 0.5598(8) 0.6142(5) 0.092(5) Uani 1 1 d D . . . .
H17A H 0.3921 0.5280 0.5950 0.110 Uiso 0.57(3) 1 calc R U P B 1
H17B H 0.3570 0.5328 0.6331 0.110 Uiso 0.57(3) 1 calc R U P B 1
H17C H 0.3765 0.5168 0.6007 0.110 Uiso 0.43(3) 1 d R U P B 2
H17D H 0.4244 0.5803 0.6093 0.110 Uiso 0.43(3) 1 d R U P B 2
C18 C 0.4450(10) 0.5915(13) 0.6296(6) 0.071(7) Uani 0.57(3) 1 d D U P B 1
H18A H 0.4764 0.5551 0.6365 0.107 Uiso 0.57(3) 1 calc R U P B 1
H18B H 0.4336 0.6191 0.6504 0.107 Uiso 0.57(3) 1 calc R U P B 1
H18C H 0.4665 0.6203 0.6116 0.107 Uiso 0.57(3) 1 calc R U P B 1
C18B C 0.390(2) 0.541(2) 0.6534(6) 0.103(13) Uani 0.43(3) 1 d D U P B 2
H18D H 0.4060 0.5806 0.6666 0.154 Uiso 0.43(3) 1 calc R U P B 2
H18E H 0.4235 0.5041 0.6552 0.154 Uiso 0.43(3) 1 calc R U P B 2
H18F H 0.3465 0.5253 0.6635 0.154 Uiso 0.43(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
Se3 Sn1 Se4 112.32(3) . .
Se3 Sn1 Se2 114.73(3) . .
Se4 Sn1 Se2 111.67(3) . .
Se3 Sn1 Se1 104.43(2) . .
Se4 Sn1 Se1 108.97(2) . .
Se2 Sn1 Se1 103.95(3) . .
Se8 Sn2 Se5 111.82(3) . .
Se8 Sn2 Se2 116.70(3) . .
Se5 Sn2 Se2 113.40(3) . .
Se8 Sn2 Se6 101.76(3) . .
Se5 Sn2 Se6 106.34(3) . .
Se2 Sn2 Se6 105.32(3) . .
Se9 Sn3 Se3 109.88(3) . .
Se9 Sn3 Se5 116.71(3) . .
Se3 Sn3 Se5 113.81(3) . .
Se9 Sn3 Se10 106.58(3) . 14_556
Se3 Sn3 Se10 106.40(3) . 14_556
Se5 Sn3 Se10 102.40(3) . 14_556
Se8 Sn4 Se9 115.76(3) . .
Se8 Sn4 Se4 114.28(3) . .
Se9 Sn4 Se4 110.10(3) . .
Se8 Sn4 Se10 99.61(3) . .
Se9 Sn4 Se10 106.42(3) . .
Se4 Sn4 Se10 109.75(3) . .
Sn1 Se1 In1 104.00(4) . 3
Sn1 Se1 Sn1 104.00(4) . 3
In1 Se1 Sn1 0.00(3) 3 3
Sn1 Se2 Sn2 99.85(3) . .
Sn1 Se3 Sn3 101.54(3) . .
Sn1 Se3 Cs1 89.51(2) . .
Sn3 Se3 Cs1 86.72(2) . .
Sn1 Se4 Sn4 102.50(3) . .
Sn1 Se4 Cs1 89.47(2) . .
Sn4 Se4 Cs1 85.83(2) . .
Sn3 Se5 Sn2 100.28(3) . .
Se7 Se6 Sn2 96.13(5) . .
Se6 Se7 Se7 103.79(6) . 3_655
Sn4 Se8 Sn2 99.63(3) . .
Sn3 Se9 Sn4 100.63(3) . .
Sn3 Se9 Cs1 93.47(2) . .
Sn4 Se9 Cs1 92.47(2) . .
Sn4 Se10 In3 103.22(3) . 16_556
Sn4 Se10 Sn3 103.22(3) . 16_556
In3 Se10 Sn3 0.00(2) 16_556 16_556
Se9 Cs1 Se9 174.71(2) . 3
Se9 Cs1 Se9 90.122(1) . 14_556
Se9 Cs1 Se9 90.122(1) 3 14_556
Se9 Cs1 Se9 90.121(1) . 16_556
Se9 Cs1 Se9 90.122(1) 3 16_556
Se9 Cs1 Se9 174.72(2) 14_556 16_556
Se9 Cs1 Se4 65.009(15) . .
Se9 Cs1 Se4 119.179(15) 3 .
Se9 Cs1 Se4 120.643(14) 14_556 .
Se9 Cs1 Se4 54.919(15) 16_556 .
Se9 Cs1 Se4 119.180(15) . 3
Se9 Cs1 Se4 65.008(15) 3 3
Se9 Cs1 Se4 54.919(15) 14_556 3
Se9 Cs1 Se4 120.642(14) 16_556 3
Se4 Cs1 Se4 90.24(2) . 3
Se9 Cs1 Se4 54.919(15) . 14_556
Se9 Cs1 Se4 120.642(14) 3 14_556
Se9 Cs1 Se4 65.008(15) 14_556 14_556
Se9 Cs1 Se4 119.179(15) 16_556 14_556
Se4 Cs1 Se4 119.862(12) . 14_556
Se4 Cs1 Se4 119.862(12) 3 14_556
Se9 Cs1 Se4 120.641(14) . 16_556
Se9 Cs1 Se4 54.920(15) 3 16_556
Se9 Cs1 Se4 119.179(15) 14_556 16_556
Se9 Cs1 Se4 65.008(15) 16_556 16_556
Se4 Cs1 Se4 119.861(12) . 16_556
Se4 Cs1 Se4 119.862(12) 3 16_556
Se4 Cs1 Se4 90.24(2) 14_556 16_556
Se9 Cs1 Se3 64.654(15) . .
Se9 Cs1 Se3 119.683(14) 3 .
Se9 Cs1 Se3 57.340(15) 14_556 .
Se9 Cs1 Se3 118.200(14) 16_556 .
Se4 Cs1 Se3 63.315(14) . .
Se4 Cs1 Se3 54.685(15) 3 .
Se4 Cs1 Se3 91.832(14) 14_556 .
Se4 Cs1 Se3 174.381(15) 16_556 .
Se9 Cs1 Se3 57.339(15) . 16_556
Se9 Cs1 Se3 118.200(14) 3 16_556
Se9 Cs1 Se3 119.682(14) 14_556 16_556
Se9 Cs1 Se3 64.654(15) 16_556 16_556
Se4 Cs1 Se3 91.833(14) . 16_556
Se4 Cs1 Se3 174.380(15) 3 16_556
Se4 Cs1 Se3 54.684(15) 14_556 16_556
Se4 Cs1 Se3 63.314(14) 16_556 16_556
Se3 Cs1 Se3 121.989(12) . 16_556
Se9 Cs1 Se3 119.683(14) . 3
Se9 Cs1 Se3 64.654(15) 3 3
Se9 Cs1 Se3 118.200(14) 14_556 3
Se9 Cs1 Se3 57.340(15) 16_556 3
Se4 Cs1 Se3 54.684(15) . 3
Se4 Cs1 Se3 63.314(14) 3 3
Se4 Cs1 Se3 174.380(15) 14_556 3
Se4 Cs1 Se3 91.833(14) 16_556 3
Se3 Cs1 Se3 86.59(2) . 3
Se3 Cs1 Se3 121.990(12) 16_556 3
Se9 Cs1 Se3 118.199(14) . 14_556
Se9 Cs1 Se3 57.340(15) 3 14_556
Se9 Cs1 Se3 64.654(15) 14_556 14_556
Se9 Cs1 Se3 119.682(14) 16_556 14_556
Se4 Cs1 Se3 174.379(15) . 14_556
Se4 Cs1 Se3 91.833(14) 3 14_556
Se4 Cs1 Se3 63.314(14) 14_556 14_556
Se4 Cs1 Se3 54.684(15) 16_556 14_556
Se3 Cs1 Se3 121.989(12) . 14_556
Se3 Cs1 Se3 86.59(2) 16_556 14_556
Se3 Cs1 Se3 121.990(12) 3 14_556
C3 N1 C1 109.0(8) . .
C3 N1 C4 126.1(8) . .
C1 N1 C4 124.7(9) . .
C3 N2 C2 109.0(8) . .
C3 N2 C6 125.9(8) . .
C2 N2 C6 125.1(8) . .
C12 N3 C10 109.8(12) . .
C12 N3 C13 126.5(10) . .
C10 N3 C13 123.6(12) . .
C12 N4 C11 109.1(13) . .
C12 N4 C15 126.3(11) . .
C11 N4 C15 124.6(12) . .
C2 C1 N1 107.6(8) . .
C2 C1 H1A 126.2 . .
N1 C1 H1A 126.2 . .
C1 C2 N2 107.1(8) . .
C1 C2 H2A 126.4 . .
N2 C2 H2A 126.4 . .
N1 C3 N2 107.2(8) . .
N1 C3 C5 125.6(9) . .
N2 C3 C5 127.2(9) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 113.0(8) . .
N2 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 111.3(12) . .
C6 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C9 C8 C7 114.9(13) . .
C9 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N3 105.1(12) . .
C11 C10 H10A 127.4 . .
N3 C10 H10A 127.4 . .
N4 C11 C10 107.7(12) . .
N4 C11 H11A 126.1 . .
C10 C11 H11A 126.1 . .
N3 C12 N4 108.2(10) . .
N3 C12 C14 124.6(12) . .
N4 C12 C14 127.2(12) . .
N3 C13 H13A 109.5 . .
N3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N4 111.1(11) . .
C16 C15 H15A 109.4 . .
N4 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
N4 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C15 115.3(16) . .
C17 C16 H16A 108.4 . .
C15 C16 H16A 108.4 . .
C17 C16 H16B 108.4 . .
C15 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C16 C17 C18B 127(2) . .
C16 C17 C18 115.5(15) . .
C16 C17 H17A 108.4 . .
C18 C17 H17A 108.4 . .
C16 C17 H17B 108.4 . .
C18 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
C16 C17 H17C 109.4 . .
C18B C17 H17C 107.1 . .
C16 C17 H17D 105.3 . .
C18B C17 H17D 99.2 . .
H17C C17 H17D 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18B H18D 109.5 . .
C17 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se3 2.5391(8) .
Sn1 Se4 2.5485(8) .
Sn1 Se2 2.5587(8) .
Sn1 Se1 2.5630(7) .
Sn2 Se8 2.5527(9) .
Sn2 Se5 2.5561(8) .
Sn2 Se2 2.5645(9) .
Sn2 Se6 2.5854(9) .
Sn3 Se9 2.5373(8) .
Sn3 Se3 2.5410(8) .
Sn3 Se5 2.5462(8) .
Sn3 Se10 2.5611(8) 14_556
Sn4 Se8 2.5322(8) .
Sn4 Se9 2.5419(8) .
Sn4 Se4 2.5512(8) .
Sn4 Se10 2.5562(8) .
Se1 In1 2.5630(7) 3
Se1 Sn1 2.5630(7) 3
Se3 Cs1 4.0277(7) .
Se4 Cs1 4.0236(7) .
Se6 Se7 2.3075(16) .
Se7 Se7 2.318(3) 3_655
Se9 Cs1 3.7316(7) .
Se10 In3 2.5611(8) 16_556
Se10 Sn3 2.5611(8) 16_556
Cs1 Se9 3.7316(7) 3
Cs1 Se9 3.7316(7) 14_556
Cs1 Se9 3.7316(7) 16_556
Cs1 Se4 4.0237(7) 3
Cs1 Se4 4.0237(7) 14_556
Cs1 Se4 4.0237(7) 16_556
Cs1 Se3 4.0277(7) 16_556
Cs1 Se3 4.0277(7) 3
Cs1 Se3 4.0277(7) 14_556
N1 C3 1.329(13) .
N1 C1 1.384(11) .
N1 C4 1.445(13) .
N2 C3 1.344(12) .
N2 C2 1.381(11) .
N2 C6 1.481(13) .
N3 C12 1.313(16) .
N3 C10 1.372(15) .
N3 C13 1.479(16) .
N4 C12 1.324(15) .
N4 C11 1.348(17) .
N4 C15 1.493(18) .
C1 C2 1.325(14) .
C1 H1A 0.9500 .
C2 H2A 0.9500 .
C3 C5 1.468(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.493(16) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.544(17) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.45(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.37(2) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C14 1.498(15) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.49(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.49(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18B 1.538(10) .
C17 C18 1.544(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 H17C 0.9901 .
C17 H17D 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
