#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108721.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_7108721
loop_
_publ_author_name
'Jian-Rong Li'
'Wei-Wei Xiong'
'Zai-Lai Xie'
'Cheng-Feng Du'
'Guo-Dong Zou'
'Xiao-Ying Huang'
_publ_section_title
;
 From selenidostannates to silver-selenidostannate: structural variation
 of chalcogenidometallates synthesized in ionic liquids
;
_journal_name_full               Chem.Commun.
_journal_page_first              181
_journal_paper_doi               10.1039/c2cc37051d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'Sn3 Se7, 2(C8 H15 N2)'
_chemical_formula_sum            'C16 H30 N4 Se7 Sn3'
_chemical_formula_weight         1187.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.9470(3)
_cell_length_b                   13.9470(3)
_cell_length_c                   27.8553(8)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7086
_cell_measurement_theta_min      2.7614
_cell_volume                     4692.5(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10635
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    10.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     894
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0519
_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)+(0.0500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                4159
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37051d.txt
_cod_data_source_block           compound-3_JL11-25E
_cod_original_sg_symbol_H-M      'P 32 21'
_cod_database_code               7108721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Sn1 Sn 0.33595(8) 0.43174(7) 0.66673(3) 0.0266(2) Uani 1 1 d . . .
Sn2 Sn 0.59769(7) 0.41391(8) 0.66337(3) 0.0281(2) Uani 1 1 d . . .
Sn3 Sn 0.31789(8) 0.15357(7) 0.66499(3) 0.0281(2) Uani 1 1 d . . .
Se1 Se 0.41628(10) 0.33161(11) 0.72658(4) 0.0259(3) Uani 1 1 d . . .
Se2 Se 0.52971(12) 0.54036(11) 0.62935(4) 0.0347(4) Uani 1 1 d . . .
Se3 Se 0.27056(13) 0.50512(13) 0.73456(4) 0.0347(4) Uani 1 1 d . . .
Se4 Se 0.51088(13) 0.21682(12) 0.62959(5) 0.0386(4) Uani 1 1 d . . .
Se5 Se 0.21193(12) 0.24202(12) 0.62840(5) 0.0399(4) Uani 1 1 d . . .
Se6 Se 0.25971(13) 0.52458(12) 0.60238(4) 0.0356(4) Uani 1 1 d . . .
Se7 Se 0.22512(14) -0.01508(12) 0.60085(4) 0.0417(4) Uani 1 1 d . . .
N1 N 0.3169(11) 0.8719(11) 0.4460(4) 0.117(5) Uani 1 1 d DU . .
N2 N 0.3823(10) 0.8851(11) 0.5185(4) 0.120(5) Uani 1 1 d DU . .
C1 C 0.3852(14) 0.9815(10) 0.4557(5) 0.130(7) Uani 1 1 d DU . .
H1A H 0.4010 1.0398 0.4349 0.156 Uiso 1 1 calc R . .
C2 C 0.4253(14) 0.9909(10) 0.4998(6) 0.139(7) Uani 1 1 d DU . .
H2A H 0.4737 1.0566 0.5153 0.167 Uiso 1 1 calc R . .
C3 C 0.3157(14) 0.8145(9) 0.4850(5) 0.112(6) Uani 1 1 d DU . .
C4 C 0.2594(15) 0.8250(16) 0.4014(5) 0.133(8) Uani 1 1 d DU . .
H4A H 0.2169 0.7459 0.4043 0.199 Uiso 1 1 calc R . .
H4B H 0.3122 0.8446 0.3759 0.199 Uiso 1 1 calc R . .
H4C H 0.2108 0.8534 0.3945 0.199 Uiso 1 1 calc R . .
C5 C 0.2496(14) 0.6942(10) 0.4894(5) 0.092(6) Uani 1 1 d DU . .
H5A H 0.2619 0.6721 0.5204 0.139 Uiso 1 1 calc R . .
H5B H 0.2707 0.6603 0.4648 0.139 Uiso 1 1 calc R . .
H5C H 0.1725 0.6713 0.4860 0.139 Uiso 1 1 calc R . .
C6 C 0.4008(14) 0.8597(15) 0.5666(5) 0.125(6) Uani 1 1 d DU . .
H6A H 0.3478 0.7824 0.5727 0.150 Uiso 1 1 calc R . .
H6B H 0.3838 0.9030 0.5886 0.150 Uiso 1 1 calc R . .
C7 C 0.5129(17) 0.878(2) 0.5792(7) 0.172(8) Uani 1 1 d DU . .
H7A H 0.5656 0.9572 0.5777 0.207 Uiso 1 1 calc R . .
H7B H 0.5115 0.8545 0.6120 0.207 Uiso 1 1 calc R . .
C8 C 0.552(2) 0.819(3) 0.5473(10) 0.226(13) Uani 1 1 d DU . .
H8A H 0.6241 0.8350 0.5572 0.338 Uiso 1 1 calc R . .
H8B H 0.5549 0.8436 0.5148 0.338 Uiso 1 1 calc R . .
H8C H 0.5013 0.7410 0.5493 0.338 Uiso 1 1 calc R . .
N3 N 0.4026(12) 0.4026(12) 0.5000 0.106(6) Uani 1 2 d SDU A 1
N4 N 0.2241(12) 0.3273(14) 0.4913(8) 0.137(8) Uani 0.50 1 d PDU A 1
C11 C 0.3786(14) 0.4855(13) 0.4904(7) 0.133(9) Uani 0.50 1 d PDU A 1
H11A H 0.4310 0.5634 0.4893 0.160 Uiso 0.50 1 d PR A 1
C12 C 0.2709(14) 0.4386(14) 0.4826(10) 0.121(8) Uani 0.50 1 d PDU A 1
H12A H 0.2323 0.4760 0.4725 0.146 Uiso 0.50 1 d PR A 1
C13 C 0.3069(12) 0.3069(12) 0.5000 0.112(7) Uani 1 2 d SDU A 1
C14 C 0.5138(13) 0.4213(19) 0.5050(10) 0.138(9) Uani 0.50 1 d PDU A 1
H14A H 0.5105 0.3522 0.5118 0.207 Uiso 0.50 1 d PR A 1
H14B H 0.5533 0.4512 0.4756 0.207 Uiso 0.50 1 d PR A 1
H14C H 0.5514 0.4724 0.5307 0.207 Uiso 0.50 1 d PR A 1
C15 C 0.293(2) 0.1969(14) 0.5074(16) 0.140(8) Uani 0.50 1 d PDU A 1
H15A H 0.3638 0.2033 0.5124 0.210 Uiso 0.50 1 d PR A 1
H15B H 0.2474 0.1645 0.5353 0.210 Uiso 0.50 1 d PR A 1
H15C H 0.2576 0.1508 0.4800 0.210 Uiso 0.50 1 d PR A 1
C16 C 0.1071(13) 0.2484(19) 0.4884(12) 0.148(9) Uani 0.50 1 d PDU A 1
H16A H 0.0898 0.2214 0.4560 0.178 Uiso 0.50 1 d PR A 1
H16D H 0.0689 0.2884 0.4946 0.178 Uiso 0.50 1 d PR A 1
C17 C 0.0592(19) 0.157(3) 0.5235(12) 0.147(9) Uani 0.50 1 d PDU A 1
H17A H 0.0908 0.1804 0.5549 0.177 Uiso 0.50 1 d PR A 1
H17B H 0.0805 0.1051 0.5119 0.177 Uiso 0.50 1 d PR A 1
C18 C -0.0645(19) 0.096(2) 0.5254(11) 0.094(11) Uani 0.50 1 d PDU A 1
H18A H -0.0893 0.0339 0.5468 0.142 Uiso 0.50 1 d PR A 1
H18B H -0.0865 0.1462 0.5377 0.142 Uiso 0.50 1 d PR A 1
H18C H -0.0970 0.0700 0.4943 0.142 Uiso 0.50 1 d PR A 1
N3A N 0.836(2) 0.933(2) 0.4946(8) 0.169(11) Uani 0.50 1 d PDU . 2
N4A N 0.893(2) 0.944(2) 0.5682(9) 0.161(10) Uani 0.50 1 d PDU . 2
C11A C 0.880(3) 1.041(2) 0.5095(12) 0.161(11) Uani 0.50 1 d PDU . 2
H11B H 0.8830 1.1001 0.4908 0.193 Uiso 0.50 1 d PR . 2
C12A C 0.917(3) 1.048(2) 0.5541(12) 0.169(11) Uani 0.50 1 d PDU . 2
H12B H 0.9545 1.1147 0.5729 0.203 Uiso 0.50 1 d PR . 2
C13A C 0.844(3) 0.875(2) 0.5312(8) 0.158(11) Uani 0.50 1 d PDU . 2
C14A C 0.791(3) 0.892(3) 0.4473(9) 0.168(11) Uani 0.50 1 d PDU . 2
H14D H 0.7658 0.8136 0.4459 0.252 Uiso 0.50 1 d PR . 2
H14E H 0.7310 0.9040 0.4409 0.252 Uiso 0.50 1 d PR . 2
H14F H 0.8484 0.9294 0.4237 0.252 Uiso 0.50 1 d PR . 2
C15A C 0.806(4) 0.757(2) 0.5301(11) 0.162(11) Uani 0.50 1 d PDU . 2
H15D H 0.8221 0.7350 0.5604 0.244 Uiso 0.50 1 d PR . 2
H15E H 0.7282 0.7162 0.5242 0.244 Uiso 0.50 1 d PR . 2
H15F H 0.8444 0.7421 0.5050 0.244 Uiso 0.50 1 d PR . 2
C16A C 0.915(3) 0.916(3) 0.6156(9) 0.159(11) Uani 0.50 1 d PDU . 2
H16B H 0.9818 0.9790 0.6275 0.191 Uiso 0.50 1 d PR . 2
H16C H 0.9289 0.8557 0.6128 0.191 Uiso 0.50 1 d PR . 2
C17A C 0.825(3) 0.888(3) 0.6520(10) 0.169(11) Uani 0.50 1 d PDU . 2
H17C H 0.8259 0.8374 0.6751 0.203 Uiso 0.50 1 d PR . 2
H17D H 0.7543 0.8510 0.6360 0.203 Uiso 0.50 1 d PR . 2
C18A C 0.839(4) 0.989(5) 0.6773(16) 0.177(13) Uani 0.50 1 d PDU . 2
H18D H 0.7795 0.9675 0.7000 0.265 Uiso 0.50 1 d PR . 2
H18F H 0.9083 1.0257 0.6938 0.265 Uiso 0.50 1 d PR . 2
H18G H 0.8360 1.0395 0.6543 0.265 Uiso 0.50 1 d PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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 Se5 122.44(6) . .
Se3 Sn1 Se2 123.44(6) . .
Se5 Sn1 Se2 114.12(5) . .
Se3 Sn1 Se6 89.65(5) . .
Se5 Sn1 Se6 89.67(5) . .
Se2 Sn1 Se6 89.91(5) . .
Se3 Sn1 Se1 94.22(4) . .
Se5 Sn1 Se1 87.95(5) . .
Se2 Sn1 Se1 88.26(5) . .
Se6 Sn1 Se1 176.11(5) . .
Se6 Sn2 Se2 121.56(6) 5_666 .
Se6 Sn2 Se4 120.77(6) 5_666 .
Se2 Sn2 Se4 117.56(5) . .
Se6 Sn2 Se3 90.16(5) 5_666 5_666
Se2 Sn2 Se3 90.41(5) . 5_666
Se4 Sn2 Se3 92.84(5) . 5_666
Se6 Sn2 Se1 92.72(4) 5_666 .
Se2 Sn2 Se1 86.88(5) . .
Se4 Sn2 Se1 86.91(5) . .
Se3 Sn2 Se1 176.79(5) 5_666 .
Se7 Sn3 Se5 122.37(6) 5_556 .
Se7 Sn3 Se4 121.60(6) 5_556 .
Se5 Sn3 Se4 116.02(6) . .
Se7 Sn3 Se7 89.47(5) 5_556 .
Se5 Sn3 Se7 90.90(5) . .
Se4 Sn3 Se7 90.49(5) . .
Se7 Sn3 Se1 93.20(5) 5_556 .
Se5 Sn3 Se1 87.76(5) . .
Se4 Sn3 Se1 88.02(5) . .
Se7 Sn3 Se1 177.32(5) . .
Sn1 Se1 Sn3 86.23(4) . .
Sn1 Se1 Sn2 85.70(4) . .
Sn3 Se1 Sn2 85.35(4) . .
Sn2 Se2 Sn1 94.96(5) . .
Sn1 Se3 Sn2 89.95(4) . 5_566
Sn2 Se4 Sn3 94.54(5) . .
Sn1 Se5 Sn3 94.44(5) . .
Sn2 Se6 Sn1 90.04(4) 5_566 .
Sn3 Se7 Sn3 90.29(5) 5_556 .
C3 N1 C1 107.5(5) . .
C3 N1 C4 125.9(8) . .
C1 N1 C4 126.6(8) . .
C3 N2 C2 107.0(5) . .
C3 N2 C6 127.7(8) . .
C2 N2 C6 125.1(8) . .
C2 C1 N1 108.5(6) . .
C2 C1 H1A 125.8 . .
N1 C1 H1A 125.8 . .
C1 C2 N2 107.8(6) . .
C1 C2 H2A 126.1 . .
N2 C2 H2A 126.1 . .
N2 C3 N1 109.2(5) . .
N2 C3 C5 126.5(7) . .
N1 C3 C5 124.3(7) . .
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 118.5(9) . .
N2 C6 H6A 107.7 . .
C7 C6 H6A 107.7 . .
N2 C6 H6B 107.7 . .
C7 C6 H6B 107.7 . .
H6A C6 H6B 107.1 . .
C8 C7 C6 113.7(9) . .
C8 C7 H7A 108.8 . .
C6 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C13 N3 C11 107.3(5) . .
C13 N3 C14 128.8(8) . .
C11 N3 C14 123.8(8) . .
C13 N4 C12 107.4(5) . .
C13 N4 C16 127.8(8) . .
C12 N4 C16 124.7(8) . .
C12 C11 N3 108.0(6) . .
C12 C11 H11A 126.1 . .
N3 C11 H11A 125.9 . .
C11 C12 N4 108.1(6) . .
C11 C12 H12A 125.9 . .
N4 C12 H12A 126.0 . .
N3 C13 N4 108.9(5) . .
N3 C13 C15 126.4(8) . .
N4 C13 C15 124.7(8) . .
N3 C14 H14A 109.3 . .
N3 C14 H14B 109.0 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 110.1 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.4 . .
C13 C15 H15B 108.8 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 110.3 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 C17 118.2(10) . .
N4 C16 H16A 108.6 . .
C17 C16 H16A 111.4 . .
N4 C16 H16D 107.0 . .
C17 C16 H16D 104.0 . .
H16A C16 H16D 107.1 . .
C16 C17 C18 114.1(11) . .
C16 C17 H17A 111.8 . .
C18 C17 H17A 111.3 . .
C16 C17 H17B 104.6 . .
C18 C17 H17B 106.7 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.0 . .
C17 C18 H18B 107.3 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 112.0 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13A N3A C11A 107.5(5) . .
C13A N3A C14A 127.1(8) . .
C11A N3A C14A 125.4(8) . .
C13A N4A C12A 107.7(5) . .
C13A N4A C16A 127.9(8) . .
C12A N4A C16A 124.4(8) . .
C12A C11A N3A 108.1(6) . .
C12A C11A H11B 126.1 . .
N3A C11A H11B 125.7 . .
C11A C12A N4A 107.6(6) . .
C11A C12A H12B 126.0 . .
N4A C12A H12B 126.4 . .
N4A C13A N3A 109.0(5) . .
N4A C13A C15A 126.3(8) . .
N3A C13A C15A 124.8(8) . .
N3A C14A H14D 109.3 . .
N3A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
N3A C14A H14F 109.6 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C13A C15A H15D 109.3 . .
C13A C15A H15E 109.7 . .
H15D C15A H15E 109.5 . .
C13A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
N4A C16A C17A 114.7(10) . .
N4A C16A H16B 108.4 . .
C17A C16A H16B 108.0 . .
N4A C16A H16C 108.7 . .
C17A C16A H16C 109.3 . .
H16B C16A H16C 107.5 . .
C18A C17A C16A 111.6(10) . .
C18A C17A H17C 109.7 . .
C16A C17A H17C 108.9 . .
C18A C17A H17D 109.7 . .
C16A C17A H17D 109.0 . .
H17C C17A H17D 108.0 . .
C17A C18A H18D 108.7 . .
C17A C18A H18F 109.8 . .
H18D C18A H18F 109.5 . .
C17A C18A H18G 109.8 . .
H18D C18A H18G 109.5 . .
H18F C18A H18G 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 2.5263(14) .
Sn1 Se5 2.5606(17) .
Sn1 Se2 2.5667(17) .
Sn1 Se6 2.7197(15) .
Sn1 Se1 2.7475(14) .
Sn2 Se6 2.5119(15) 5_666
Sn2 Se2 2.5649(17) .
Sn2 Se4 2.5651(17) .
Sn2 Se3 2.7102(15) 5_666
Sn2 Se1 2.8134(15) .
Sn3 Se7 2.5192(15) 5_556
Sn3 Se5 2.5627(17) .
Sn3 Se4 2.5732(17) .
Sn3 Se7 2.7120(16) .
Sn3 Se1 2.7541(15) .
Se3 Sn2 2.7102(15) 5_566
Se6 Sn2 2.5119(15) 5_566
Se7 Sn3 2.5192(15) 5_556
N1 C3 1.345(7) .
N1 C1 1.363(8) .
N1 C4 1.445(7) .
N2 C3 1.336(7) .
N2 C2 1.387(8) .
N2 C6 1.442(7) .
C1 C2 1.330(8) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C5 1.461(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.492(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.487(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N3 C13 1.336(8) .
N3 C11 1.381(8) .
N3 C14 1.445(7) .
N4 C13 1.342(8) .
N4 C12 1.372(8) .
N4 C16 1.444(7) .
C11 C12 1.322(8) .
C11 H11A 0.9600 .
C12 H12A 0.9600 .
C13 C15 1.460(7) .
C14 H14A 0.9601 .
C14 H14B 0.9600 .
C14 H14C 0.9601 .
C15 H15A 0.9599 .
C15 H15B 0.9601 .
C15 H15C 0.9598 .
C16 C17 1.479(9) .
C16 H16A 0.9601 .
C16 H16D 0.9600 .
C17 C18 1.496(10) .
C17 H17A 0.9600 .
C17 H17B 0.9601 .
C18 H18A 0.9600 .
C18 H18B 0.9601 .
C18 H18C 0.9599 .
N3A C13A 1.340(8) .
N3A C11A 1.374(8) .
N3A C14A 1.448(7) .
N4A C13A 1.335(8) .
N4A C12A 1.380(8) .
N4A C16A 1.450(7) .
C11A C12A 1.331(8) .
C11A H11B 0.9599 .
C12A H12B 0.9600 .
C13A C15A 1.459(7) .
C14A H14D 0.9599 .
C14A H14E 0.9601 .
C14A H14F 0.9600 .
C15A H15D 0.9599 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
C16A C17A 1.511(10) .
C16A H16B 0.9601 .
C16A H16C 0.9599 .
C17A C18A 1.505(10) .
C17A H17C 0.9600 .
C17A H17D 0.9600 .
C18A H18D 0.9599 .
C18A H18F 0.9599 .
C18A H18G 0.9601 .
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
Se3 Sn1 Se1 Sn3 136.17(5) . .
Se5 Sn1 Se1 Sn3 13.80(5) . .
Se2 Sn1 Se1 Sn3 -100.42(4) . .
Se6 Sn1 Se1 Sn3 -38.5(9) . .
Se3 Sn1 Se1 Sn2 -138.21(5) . .
Se5 Sn1 Se1 Sn2 99.41(5) . .
Se2 Sn1 Se1 Sn2 -14.80(4) . .
Se6 Sn1 Se1 Sn2 47.1(9) . .
Se7 Sn3 Se1 Sn1 -136.09(5) 5_556 .
Se5 Sn3 Se1 Sn1 -13.79(5) . .
Se4 Sn3 Se1 Sn1 102.36(5) . .
Se7 Sn3 Se1 Sn1 46.3(13) . .
Se7 Sn3 Se1 Sn2 137.92(5) 5_556 .
Se5 Sn3 Se1 Sn2 -99.77(5) . .
Se4 Sn3 Se1 Sn2 16.38(5) . .
Se7 Sn3 Se1 Sn2 -39.7(13) . .
Se6 Sn2 Se1 Sn1 136.30(5) 5_666 .
Se2 Sn2 Se1 Sn1 14.83(5) . .
Se4 Sn2 Se1 Sn1 -103.01(5) . .
Se3 Sn2 Se1 Sn1 -17.4(10) 5_666 .
Se6 Sn2 Se1 Sn3 -137.13(5) 5_666 .
Se2 Sn2 Se1 Sn3 101.39(5) . .
Se4 Sn2 Se1 Sn3 -16.44(5) . .
Se3 Sn2 Se1 Sn3 69.1(10) 5_666 .
Se6 Sn2 Se2 Sn1 -107.19(6) 5_666 .
Se4 Sn2 Se2 Sn1 68.96(6) . .
Se3 Sn2 Se2 Sn1 162.37(5) 5_666 .
Se1 Sn2 Se2 Sn1 -15.92(5) . .
Se3 Sn1 Se2 Sn2 110.20(6) . .
Se5 Sn1 Se2 Sn2 -70.68(6) . .
Se6 Sn1 Se2 Sn2 -160.28(5) . .
Se1 Sn1 Se2 Sn2 16.29(5) . .
Se5 Sn1 Se3 Sn2 -86.10(7) . 5_566
Se2 Sn1 Se3 Sn2 92.95(6) . 5_566
Se6 Sn1 Se3 Sn2 3.29(6) . 5_566
Se1 Sn1 Se3 Sn2 -176.35(5) . 5_566
Se6 Sn2 Se4 Sn3 108.96(6) 5_666 .
Se2 Sn2 Se4 Sn3 -67.22(6) . .
Se3 Sn2 Se4 Sn3 -159.16(5) 5_666 .
Se1 Sn2 Se4 Sn3 17.64(5) . .
Se7 Sn3 Se4 Sn2 -110.55(6) 5_556 .
Se5 Sn3 Se4 Sn2 68.53(7) . .
Se7 Sn3 Se4 Sn2 159.77(5) . .
Se1 Sn3 Se4 Sn2 -18.01(5) . .
Se3 Sn1 Se5 Sn3 -108.56(6) . .
Se2 Sn1 Se5 Sn3 72.31(7) . .
Se6 Sn1 Se5 Sn3 162.07(5) . .
Se1 Sn1 Se5 Sn3 -14.86(5) . .
Se7 Sn3 Se5 Sn1 107.20(7) 5_556 .
Se4 Sn3 Se5 Sn1 -71.87(7) . .
Se7 Sn3 Se5 Sn1 -162.85(5) . .
Se1 Sn3 Se5 Sn1 14.83(5) . .
Se3 Sn1 Se6 Sn2 -3.55(6) . 5_566
Se5 Sn1 Se6 Sn2 118.89(6) . 5_566
Se2 Sn1 Se6 Sn2 -126.99(5) . 5_566
Se1 Sn1 Se6 Sn2 171.1(8) . 5_566
Se7 Sn3 Se7 Sn3 -5.35(9) 5_556 5_556
Se5 Sn3 Se7 Sn3 -127.72(6) . 5_556
Se4 Sn3 Se7 Sn3 116.25(5) . 5_556
Se1 Sn3 Se7 Sn3 172.3(12) . 5_556
C3 N1 C1 C2 0.3(15) . .
C4 N1 C1 C2 -177.6(16) . .
N1 C1 C2 N2 0.3(18) . .
C3 N2 C2 C1 -1(2) . .
C6 N2 C2 C1 -176.4(12) . .
C2 N2 C3 N1 1(2) . .
C6 N2 C3 N1 176.4(12) . .
C2 N2 C3 C5 -177.9(19) . .
C6 N2 C3 C5 -2(3) . .
C1 N1 C3 N2 -0.8(17) . .
C4 N1 C3 N2 177.1(13) . .
C1 N1 C3 C5 178.2(17) . .
C4 N1 C3 C5 -4(3) . .
C3 N2 C6 C7 114.0(19) . .
C2 N2 C6 C7 -71(2) . .
N2 C6 C7 C8 -56(3) . .
C13 N3 C11 C14 170(4) . 4_556
C11 N3 C11 C14 -10(4) 4_556 4_556
C14 N3 C11 C14 -14(6) . 4_556
C13 N3 C11 C12 -2.8(17) . .
C11 N3 C11 C12 177.2(17) 4_556 .
C14 N3 C11 C12 172.9(18) . .
C14 N3 C11 C12 -173(5) 4_556 .
C14 C11 C12 N4 -148(16) 4_556 .
N3 C11 C12 N4 5(2) . .
C14 C11 C12 C15 -148(15) 4_556 4_556
N3 C11 C12 C15 5(3) . 4_556
N3 C11 C12 C14 154(17) . 4_556
C15 N4 C12 C11 178(100) 4_556 .
C13 N4 C12 C11 -6(2) . .
C16 N4 C12 C11 177.6(16) . .
C13 N4 C12 C15 177(24) . 4_556
C16 N4 C12 C15 0(22) . 4_556
C15 N4 C12 C14 175(22) 4_556 4_556
C13 N4 C12 C14 -8(3) . 4_556
C16 N4 C12 C14 175.1(17) . 4_556
C11 N3 C13 N4 179.3(15) 4_556 .
C11 N3 C13 N4 -0.7(15) . .
C14 N3 C13 N4 -176.1(16) . .
C14 N3 C13 N4 3.9(16) 4_556 .
C11 N3 C13 N4 -0.7(15) 4_556 4_556
C11 N3 C13 N4 179.3(15) . 4_556
C14 N3 C13 N4 3.9(16) . 4_556
C14 N3 C13 N4 -176.1(16) 4_556 4_556
C11 N3 C13 C15 178.5(19) 4_556 4_556
C11 N3 C13 C15 -1.5(19) . 4_556
C14 N3 C13 C15 -177(3) . 4_556
C14 N3 C13 C15 3(3) 4_556 4_556
C11 N3 C13 C15 -1.5(19) 4_556 .
C11 N3 C13 C15 178.5(19) . .
C14 N3 C13 C15 3(3) . .
C14 N3 C13 C15 -177(3) 4_556 .
C15 N4 C13 N3 -178(8) 4_556 .
C12 N4 C13 N3 4(2) . .
C16 N4 C13 N3 -179.5(13) . .
C15 N4 C13 N4 2(8) 4_556 4_556
C12 N4 C13 N4 -176(2) . 4_556
C16 N4 C13 N4 0.5(13) . 4_556
C12 N4 C13 C15 -179(10) . 4_556
C16 N4 C13 C15 -2(8) . 4_556
C15 N4 C13 C15 3(11) 4_556 .
C12 N4 C13 C15 -175(2) . .
C16 N4 C13 C15 1(4) . .
C13 N3 C14 C11 -12(5) . 4_556
C11 N3 C14 C11 173(3) . 4_556
C14 N3 C14 C11 168(5) 4_556 4_556
C13 N3 C14 C12 -7.1(19) . 4_556
C11 N3 C14 C12 5(3) 4_556 4_556
C11 N3 C14 C12 178.1(12) . 4_556
C14 N3 C14 C12 172.9(19) 4_556 4_556
N3 C13 C15 N4 3(10) . 4_556
N4 C13 C15 N4 -178(6) . 4_556
C15 C13 C15 N4 -177(10) 4_556 4_556
N3 C13 C15 C16 178(13) . 4_556
N4 C13 C15 C16 -3(16) . 4_556
N4 C13 C15 C16 175(22) 4_556 4_556
C15 C13 C15 C16 -2(13) 4_556 4_556
N3 C13 C15 C12 4(3) . 4_556
N4 C13 C15 C12 -177.2(14) . 4_556
N4 C13 C15 C12 1(7) 4_556 4_556
C15 C13 C15 C12 -176(3) 4_556 4_556
C13 N4 C16 C15 4(16) . 4_556
C12 N4 C16 C15 180(100) . 4_556
C15 N4 C16 C17 37(16) 4_556 .
C13 N4 C16 C17 41(3) . .
C12 N4 C16 C17 -143(3) . .
C15 C16 C17 C18 174(4) 4_556 .
N4 C16 C17 C18 166(3) . .
C13A N3A C11A C12A 1(2) . .
C14A N3A C11A C12A -176(2) . .
C15A N3A C11A C12A 141(8) 4_556 .
C13A N3A C11A C12A -85(3) 4_556 .
N3A C11A C12A N4A -2(2) . .
C13A N4A C12A C11A 2(3) . .
C16A N4A C12A C11A -176.7(17) . .
C12A N4A C13A N3A -1(3) . .
C16A N4A C13A N3A 177.6(17) . .
C12A N4A C13A C15A 179(3) . .
C16A N4A C13A C15A -2(4) . .
C12A N4A C13A C14A 153(2) . 4_556
C16A N4A C13A C14A -28(3) . 4_556
C12A N4A C13A N3A 108(2) . 4_556
C16A N4A C13A N3A -74(3) . 4_556
C12A N4A C13A C13A 68(4) . 4_556
C16A N4A C13A C13A -113(3) . 4_556
C11A N3A C13A N4A 0(2) . .
C14A N3A C13A N4A 177.8(18) . .
C15A N3A C13A N4A -171(3) 4_556 .
C13A N3A C13A N4A 139(2) 4_556 .
C11A N3A C13A C15A 180(2) . .
C14A N3A C13A C15A -2(4) . .
C15A N3A C13A C15A 9(4) 4_556 .
C13A N3A C13A C15A -41(3) 4_556 .
C11A N3A C13A C14A -123(4) . 4_556
C14A N3A C13A C14A 55(5) . 4_556
C15A N3A C13A C14A 66(5) 4_556 4_556
C13A N3A C13A C14A 16(5) 4_556 4_556
C11A N3A C13A N3A -116.6(15) . 4_556
C14A N3A C13A N3A 61(3) . 4_556
C15A N3A C13A N3A 73(2) 4_556 4_556
C13A N3A C13A N3A 22.3(15) 4_556 4_556
C11A N3A C13A C13A -138.8(16) . 4_556
C14A N3A C13A C13A 39.0(19) . 4_556
C15A N3A C13A C13A 50.5(12) 4_556 4_556
C13A N3A C14A C15A 16(4) . 4_556
C11A N3A C14A C15A -166(3) . 4_556
C13A N3A C14A C15A 59(2) 4_556 4_556
C13A N3A C14A C13A -42(2) . 4_556
C11A N3A C14A C13A 135.1(17) . 4_556
C15A N3A C14A C13A -59(2) 4_556 4_556
N4A C13A C15A C14A -39(4) . 4_556
N3A C13A C15A C14A 142(3) . 4_556
N3A C13A C15A C14A 59(2) 4_556 4_556
C13A C13A C15A C14A 104(3) 4_556 4_556
N4A C13A C15A N3A -97(3) . 4_556
N3A C13A C15A N3A 83(3) . 4_556
C14A C13A C15A N3A -59(2) 4_556 4_556
C13A C13A C15A N3A 45.1(11) 4_556 4_556
C13A N4A C16A C17A -91(3) . .
C12A N4A C16A C17A 88(3) . .
N4A C16A C17A C18A -88(3) . .
N4A C16A C17A C18A -72(2) . 5_676
C16A C17A C18A C18A 44(4) . 5_676
C16A C17A C18A C17A -14(7) . 5_676
C18A C17A C18A C17A -58(6) 5_676 5_676
