#------------------------------------------------------------------------------
#$Date: 2015-07-05 11:16:09 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140087 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343099.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_4343099
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 In9 N16 Rb Se38 Sn7'
_chemical_formula_sum            'C72 H136 In9 N16 Rb Se38 Sn7'
_chemical_formula_weight         6176.12
_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   geom
_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                   19.6218(3)
_cell_length_b                   19.6218(3)
_cell_length_c                   37.6897(9)
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4210
_cell_measurement_theta_min      3.9180
_cell_volume                     14511.1(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            18656
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.768
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    32.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             11200
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.261
_refine_diff_density_min         -3.913
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0423
_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)+(0.0700P)²+284.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6347
_reflns_number_total             7501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00652_si_001.cif
_cod_data_source_block           3-CD8-42C
_cod_depositor_comments
'Adding full bibliography for 4343097--4343099.cif.'
_cod_original_cell_volume        14511.1(6)
_cod_database_code               4343099
_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 0.51577(2) 0.35140(2) 0.26068(2) 0.01563(12) Uani 0.4375 1 d . . P A 1
Sn2 Sn 0.54222(3) 0.54945(3) 0.26477(2) 0.02080(13) Uani 0.4375 1 d . . P A 1
Sn3 Sn 0.62253(2) 0.43618(2) 0.33854(2) 0.01572(12) Uani 0.4375 1 d . . P A 1
Sn4 Sn 0.42524(2) 0.45920(2) 0.33494(2) 0.01571(12) Uani 0.4375 1 d . . P A 1
In1 In 0.51577(2) 0.35140(2) 0.26068(2) 0.01563(12) Uani 0.5625 1 d . . P A 2
In2 In 0.54222(3) 0.54945(3) 0.26477(2) 0.02080(13) Uani 0.5625 1 d . . P A 2
In3 In 0.62253(2) 0.43618(2) 0.33854(2) 0.01572(12) Uani 0.5625 1 d . . P A 2
In4 In 0.42524(2) 0.45920(2) 0.33494(2) 0.01571(12) Uani 0.5625 1 d . . P A 2
Rb1 Rb 0.5000 0.2500 0.3750 0.0471(5) Uani 1 4 d S T P A .
Se1 Se 0.5000 0.2500 0.21870(3) 0.0164(2) Uani 1 2 d S T P . .
Se2 Se 0.53254(4) 0.45301(4) 0.21911(2) 0.02119(17) Uani 1 1 d . . . . .
Se3 Se 0.62057(4) 0.33066(4) 0.29909(2) 0.01977(17) Uani 1 1 d . . . . .
Se4 Se 0.40657(4) 0.35419(4) 0.29676(2) 0.01880(17) Uani 1 1 d . . . . .
Se5 Se 0.64581(4) 0.54635(4) 0.30576(2) 0.02011(17) Uani 1 1 d . . . . .
Se6 Se 0.56410(6) 0.65824(5) 0.22805(2) 0.0326(2) Uani 1 1 d . . . . .
Se7 Se 0.55664(7) 0.73344(6) 0.27537(3) 0.0489(3) Uani 1 1 d . . . . .
Se8 Se 0.72693(4) 0.43382(4) 0.37901(2) 0.01899(17) Uani 1 1 d . . . . .
Se9 Se 0.51937(4) 0.43463(4) 0.37935(2) 0.01693(16) Uani 1 1 d . . . . .
Se10 Se 0.43246(4) 0.56962(4) 0.29977(2) 0.01914(17) Uani 1 1 d . . . . .
N1 N 0.6327(4) 0.2314(5) 0.1531(2) 0.0343(17) Uani 1 1 d . . . . .
N2 N 0.6741(4) 0.3192(5) 0.17957(19) 0.0338(17) Uani 1 1 d . . . . .
N3 N 0.7717(5) 0.5862(5) 0.2454(3) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.8426(6) 0.6074(5) 0.2873(3) 0.058(3) Uani 1 1 d D . . . .
C1 C 0.6242(5) 0.2873(5) 0.1309(2) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.6039 0.2868 0.1080 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6497(5) 0.3418(5) 0.1476(2) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.6506 0.3873 0.1390 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6640(4) 0.2519(6) 0.1823(2) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.7112(5) 0.3624(6) 0.2048(3) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.7587 0.3470 0.2064 0.061 Uiso 1 1 calc R U . . .
H4B H 0.6897 0.3591 0.2282 0.061 Uiso 1 1 calc R U . . .
H4C H 0.7100 0.4098 0.1967 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6856(5) 0.2102(7) 0.2123(3) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.6576 0.1688 0.2133 0.068 Uiso 1 1 calc R U . . .
H5B H 0.6802 0.2360 0.2343 0.068 Uiso 1 1 calc R U . . .
H5C H 0.7336 0.1975 0.2093 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6104(5) 0.1614(5) 0.1457(3) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.6047 0.1368 0.1685 0.049 Uiso 1 1 calc R U . . .
H6B H 0.6462 0.1377 0.1320 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5445(7) 0.1582(6) 0.1254(4) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.5507 0.1815 0.1024 0.068 Uiso 1 1 calc R U . . .
H7B H 0.5091 0.1832 0.1389 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5192(8) 0.0843(8) 0.1185(4) 0.068(4) Uani 1 1 d . . . . .
H8A H 0.5212 0.0585 0.1410 0.082 Uiso 1 1 calc R U . . .
H8B H 0.4709 0.0862 0.1110 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5575(9) 0.0480(8) 0.0920(4) 0.072(4) Uani 1 1 d . . . . .
H9A H 0.5338 0.0056 0.0859 0.108 Uiso 1 1 calc R U . . .
H9B H 0.6029 0.0373 0.1013 0.108 Uiso 1 1 calc R U . . .
H9C H 0.5620 0.0763 0.0707 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7739(9) 0.6563(7) 0.2495(4) 0.072(4) Uani 1 1 d . . . . .
H10A H 0.7487 0.6891 0.2363 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8185(10) 0.6689(7) 0.2757(5) 0.082(5) Uani 1 1 d D . . . .
H11A H 0.8310 0.7125 0.2845 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8144(6) 0.5585(6) 0.2689(3) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.7323(7) 0.5502(7) 0.2185(3) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.7101 0.5106 0.2293 0.086 Uiso 1 1 calc R U . . .
H13B H 0.7628 0.5350 0.1995 0.086 Uiso 1 1 calc R U . . .
H13C H 0.6977 0.5808 0.2088 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8239(7) 0.4842(7) 0.2739(4) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.8678 0.4758 0.2855 0.090 Uiso 1 1 calc R U . . .
H14B H 0.8230 0.4614 0.2508 0.090 Uiso 1 1 calc R U . . .
H14C H 0.7871 0.4663 0.2888 0.090 Uiso 1 1 calc R U . . .
C15 C 0.8911(10) 0.5992(9) 0.3163(5) 0.075(4) Uani 0.745(16) 1 d D U P B 1
H15A H 0.9161 0.6426 0.3195 0.090 Uiso 0.745(16) 1 calc R U P B 1
H15B H 0.9248 0.5640 0.3095 0.090 Uiso 0.745(16) 1 calc R U P B 1
C16 C 0.8597(9) 0.5792(10) 0.3519(5) 0.065(4) Uani 0.745(16) 1 d D U P B 1
H16A H 0.8969 0.5722 0.3693 0.078 Uiso 0.745(16) 1 calc R U P B 1
H16B H 0.8359 0.5350 0.3490 0.078 Uiso 0.745(16) 1 calc R U P B 1
C17 C 0.8093(9) 0.6309(9) 0.3672(6) 0.067(4) Uani 0.745(16) 1 d D U P B 1
H17A H 0.7745 0.6420 0.3491 0.080 Uiso 0.745(16) 1 calc R U P B 1
H17B H 0.7858 0.6106 0.3879 0.080 Uiso 0.745(16) 1 calc R U P B 1
C18 C 0.8456(12) 0.6959(10) 0.3787(6) 0.083(6) Uani 0.745(16) 1 d D U P B 1
H18A H 0.8949 0.6880 0.3790 0.124 Uiso 0.745(16) 1 calc R U P B 1
H18B H 0.8302 0.7088 0.4025 0.124 Uiso 0.745(16) 1 calc R U P B 1
H18C H 0.8349 0.7325 0.3619 0.124 Uiso 0.745(16) 1 calc R U P B 1
C15B C 0.896(2) 0.5996(14) 0.3141(13) 0.072(5) Uani 0.255(16) 1 d D U P B 2
H15C H 0.9411 0.6104 0.3038 0.087 Uiso 0.255(16) 1 calc R U P B 2
H15D H 0.8968 0.5524 0.3232 0.087 Uiso 0.255(16) 1 calc R U P B 2
C16B C 0.878(3) 0.650(3) 0.3437(14) 0.074(5) Uani 0.255(16) 1 d D U P B 2
H16C H 0.9175 0.6606 0.3592 0.088 Uiso 0.255(16) 1 calc R U P B 2
H16D H 0.8564 0.6920 0.3350 0.088 Uiso 0.255(16) 1 calc R U P B 2
C17B C 0.828(3) 0.600(3) 0.3607(13) 0.072(5) Uani 0.255(16) 1 d D U P B 2
H17C H 0.7896 0.5903 0.3443 0.086 Uiso 0.255(16) 1 calc R U P B 2
H17D H 0.8507 0.5566 0.3668 0.086 Uiso 0.255(16) 1 calc R U P B 2
C18B C 0.802(2) 0.636(3) 0.3941(12) 0.057(7) Uani 0.255(16) 1 d D U P B 2
H18D H 0.7624 0.6119 0.4033 0.085 Uiso 0.255(16) 1 calc R U P B 2
H18E H 0.7899 0.6830 0.3883 0.085 Uiso 0.255(16) 1 calc R U P B 2
H18F H 0.8385 0.6361 0.4120 0.085 Uiso 0.255(16) 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'
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'
Rb Rb -0.4688 1.6079 '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
Se4 Sn1 Se3 112.35(3) . .
Se4 Sn1 Se2 114.84(3) . .
Se3 Sn1 Se2 111.65(3) . .
Se4 Sn1 Se1 104.23(3) . .
Se3 Sn1 Se1 108.94(3) . .
Se2 Sn1 Se1 104.05(3) . .
Se5 Sn2 Se10 111.23(3) . .
Se5 Sn2 Se2 116.57(3) . .
Se10 Sn2 Se2 113.46(3) . .
Se5 Sn2 Se6 102.23(3) . .
Se10 Sn2 Se6 106.79(3) . .
Se2 Sn2 Se6 105.23(3) . .
Se5 Sn3 Se9 116.69(3) . .
Se5 Sn3 Se3 114.31(3) . .
Se9 Sn3 Se3 109.34(3) . .
Se5 Sn3 Se8 99.34(3) . .
Se9 Sn3 Se8 106.07(3) . .
Se3 Sn3 Se8 110.23(3) . .
Se9 Sn4 Se4 108.93(3) . .
Se9 Sn4 Se10 117.70(3) . .
Se4 Sn4 Se10 113.82(3) . .
Se9 Sn4 Se8 106.50(3) . 12_656
Se4 Sn4 Se8 106.88(3) . 12_656
Se10 Sn4 Se8 101.98(3) . 12_656
Se9 Rb1 Se9 174.84(2) . 3_655
Se9 Rb1 Se9 90.117(1) . 12_656
Se9 Rb1 Se9 90.116(1) 3_655 12_656
Se9 Rb1 Se9 90.115(1) . 10_666
Se9 Rb1 Se9 90.116(1) 3_655 10_666
Se9 Rb1 Se9 174.84(2) 12_656 10_666
Se9 Rb1 Se4 57.463(16) . 10_666
Se9 Rb1 Se4 118.162(15) 3_655 10_666
Se9 Rb1 Se4 119.317(15) 12_656 10_666
Se9 Rb1 Se4 64.930(16) 10_666 10_666
Se9 Rb1 Se4 119.315(16) . 3_655
Se9 Rb1 Se4 64.930(16) 3_655 3_655
Se9 Rb1 Se4 118.162(16) 12_656 3_655
Se9 Rb1 Se4 57.461(16) 10_666 3_655
Se4 Rb1 Se4 122.382(12) 10_666 3_655
Se9 Rb1 Se4 118.164(15) . 12_656
Se9 Rb1 Se4 57.461(16) 3_655 12_656
Se9 Rb1 Se4 64.930(16) 12_656 12_656
Se9 Rb1 Se4 119.317(15) 10_666 12_656
Se4 Rb1 Se4 85.92(2) 10_666 12_656
Se4 Rb1 Se4 122.382(12) 3_655 12_656
Se9 Rb1 Se4 64.929(16) . .
Se9 Rb1 Se4 119.316(16) 3_655 .
Se9 Rb1 Se4 57.461(16) 12_656 .
Se9 Rb1 Se4 118.162(16) 10_666 .
Se4 Rb1 Se4 122.382(12) 10_666 .
Se4 Rb1 Se4 85.92(2) 3_655 .
Se4 Rb1 Se4 122.381(12) 12_656 .
Se9 Rb1 Se3 65.238(16) . .
Se9 Rb1 Se3 118.860(16) 3_655 .
Se9 Rb1 Se3 120.636(16) 12_656 .
Se9 Rb1 Se3 55.010(16) 10_666 .
Se4 Rb1 Se3 92.462(15) 10_666 .
Se4 Rb1 Se3 54.090(16) 3_655 .
Se4 Rb1 Se3 174.078(16) 12_656 .
Se4 Rb1 Se3 63.186(16) . .
Se9 Rb1 Se3 118.859(16) . 3_655
Se9 Rb1 Se3 65.239(16) 3_655 3_655
Se9 Rb1 Se3 55.010(16) 12_656 3_655
Se9 Rb1 Se3 120.636(16) 10_666 3_655
Se4 Rb1 Se3 174.078(16) 10_666 3_655
Se4 Rb1 Se3 63.185(16) 3_655 3_655
Se4 Rb1 Se3 92.462(15) 12_656 3_655
Se4 Rb1 Se3 54.090(16) . 3_655
Se3 Rb1 Se3 89.70(2) . 3_655
Se9 Rb1 Se3 55.012(16) . 12_656
Se9 Rb1 Se3 120.636(16) 3_655 12_656
Se9 Rb1 Se3 65.239(16) 12_656 12_656
Se9 Rb1 Se3 118.860(16) 10_666 12_656
Se4 Rb1 Se3 54.090(16) 10_666 12_656
Se4 Rb1 Se3 174.078(16) 3_655 12_656
Se4 Rb1 Se3 63.185(16) 12_656 12_656
Se4 Rb1 Se3 92.462(15) . 12_656
Se3 Rb1 Se3 120.171(13) . 12_656
Se3 Rb1 Se3 120.171(13) 3_655 12_656
Se9 Rb1 Se3 120.638(16) . 10_666
Se9 Rb1 Se3 55.010(16) 3_655 10_666
Se9 Rb1 Se3 118.860(16) 12_656 10_666
Se9 Rb1 Se3 65.239(16) 10_666 10_666
Se4 Rb1 Se3 63.185(16) 10_666 10_666
Se4 Rb1 Se3 92.462(15) 3_655 10_666
Se4 Rb1 Se3 54.090(16) 12_656 10_666
Se4 Rb1 Se3 174.077(16) . 10_666
Se3 Rb1 Se3 120.171(13) . 10_666
Se3 Rb1 Se3 120.171(13) 3_655 10_666
Se3 Rb1 Se3 89.70(2) 12_656 10_666
Sn1 Se1 Sn1 103.69(4) 3_655 .
Sn1 Se2 Sn2 100.00(3) . .
Sn1 Se3 Sn3 102.35(3) . .
Sn1 Se3 Rb1 89.56(2) . .
Sn3 Se3 Rb1 85.06(2) . .
Sn1 Se4 Sn4 101.49(3) . .
Sn1 Se4 Rb1 89.83(2) . .
Sn4 Se4 Rb1 86.07(2) . .
Sn3 Se5 Sn2 99.90(3) . .
Se7 Se6 Sn2 95.93(5) . .
Se7 Se7 Se6 103.83(6) 3_665 .
Sn3 Se8 Sn4 102.90(3) . 10_666
Sn4 Se9 Sn3 100.25(3) . .
Sn4 Se9 Rb1 94.77(2) . .
Sn3 Se9 Rb1 93.88(2) . .
Sn4 Se10 Sn2 100.60(3) . .
C3 N1 C1 108.5(9) . .
C3 N1 C6 125.4(9) . .
C1 N1 C6 126.1(8) . .
C3 N2 C2 109.7(9) . .
C3 N2 C4 126.3(8) . .
C2 N2 C4 123.8(9) . .
C12 N3 C10 108.2(13) . .
C12 N3 C13 126.6(11) . .
C10 N3 C13 125.1(13) . .
C12 N4 C11 109.2(13) . .
C12 N4 C15 126.5(13) . .
C11 N4 C15 124.2(14) . .
C12 N4 C15B 126.5(14) . .
C11 N4 C15B 124.1(16) . .
C2 C1 N1 107.6(8) . .
C2 C1 H1A 126.2 . .
N1 C1 H1A 126.2 . .
C1 C2 N2 106.5(9) . .
C1 C2 H2A 126.7 . .
N2 C2 H2A 126.7 . .
N1 C3 N2 107.6(8) . .
N1 C3 C5 127.5(11) . .
N2 C3 C5 124.9(10) . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 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 . .
N1 C6 C7 113.1(9) . .
N1 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 113.6(12) . .
C6 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C9 C8 C7 114.3(13) . .
C9 C8 H8A 108.7 . .
C7 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
C7 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
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 106.5(14) . .
C11 C10 H10A 126.8 . .
N3 C10 H10A 126.8 . .
C10 C11 N4 107.4(13) . .
C10 C11 H11A 126.3 . .
N4 C11 H11A 126.3 . .
N4 C12 N3 108.7(11) . .
N4 C12 C14 126.8(13) . .
N3 C12 C14 124.4(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 . .
N4 C15 C16 115.0(16) . .
N4 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
N4 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C15 C16 C17 115.0(18) . .
C15 C16 H16A 108.5 . .
C17 C16 H16A 108.5 . .
C15 C16 H16B 108.5 . .
C17 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C18 C17 C16 111.2(16) . .
C18 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
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 . .
N4 C15B C16B 106(3) . .
N4 C15B H15C 110.5 . .
C16B C15B H15C 110.5 . .
N4 C15B H15D 110.5 . .
C16B C15B H15D 110.5 . .
H15C C15B H15D 108.7 . .
C17B C16B C15B 92(4) . .
C17B C16B H16C 113.2 . .
C15B C16B H16C 113.2 . .
C17B C16B H16D 113.2 . .
C15B C16B H16D 113.2 . .
H16C C16B H16D 110.6 . .
C18B C17B C16B 105(4) . .
C18B C17B H17C 110.7 . .
C16B C17B H17C 110.7 . .
C18B C17B H17D 110.7 . .
C16B C17B H17D 110.7 . .
H17C C17B H17D 108.8 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B 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 Se4 2.5385(9) .
Sn1 Se3 2.5475(9) .
Sn1 Se2 2.5568(9) .
Sn1 Se1 2.5608(7) .
Sn2 Se5 2.5536(9) .
Sn2 Se10 2.5562(9) .
Sn2 Se2 2.5650(9) .
Sn2 Se6 2.5801(10) .
Sn3 Se5 2.5313(9) .
Sn3 Se9 2.5425(9) .
Sn3 Se3 2.5493(9) .
Sn3 Se8 2.5545(9) .
Sn4 Se9 2.5390(9) .
Sn4 Se4 2.5397(9) .
Sn4 Se10 2.5438(9) .
Sn4 Se8 2.5587(9) 12_656
Rb1 Se9 3.6464(8) .
Rb1 Se9 3.6464(8) 3_655
Rb1 Se9 3.6464(8) 12_656
Rb1 Se9 3.6464(8) 10_666
Rb1 Se4 4.0294(8) 10_666
Rb1 Se4 4.0294(8) 3_655
Rb1 Se4 4.0294(8) 12_656
Rb1 Se4 4.0295(8) .
Rb1 Se3 4.0358(8) .
Rb1 Se3 4.0359(8) 3_655
Rb1 Se3 4.0359(8) 12_656
Rb1 Se3 4.0359(8) 10_666
Se1 In1 2.5607(7) 3_655
Se1 Sn1 2.5607(7) 3_655
Se6 Se7 2.3195(16) .
Se7 Se7 2.316(3) 3_665
Se8 In4 2.5586(9) 10_666
Se8 Sn4 2.5586(9) 10_666
N1 C3 1.324(13) .
N1 C1 1.388(12) .
N1 C6 1.470(14) .
N2 C3 1.339(14) .
N2 C2 1.371(11) .
N2 C4 1.468(13) .
N3 C12 1.332(17) .
N3 C10 1.386(17) .
N3 C13 1.456(17) .
N4 C12 1.309(16) .
N4 C11 1.37(2) .
N4 C15 1.459(19) .
N4 C15B 1.46(2) .
C1 C2 1.338(15) .
C1 H1A 0.9500 .
C2 H2A 0.9500 .
C3 C5 1.457(14) .
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 1.502(17) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.554(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.44(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.34(2) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C14 1.482(17) .
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 1.528(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.529(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.523(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C15B C16B 1.527(14) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C17B 1.527(15) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C18B 1.526(15) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
