#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326027.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_4326027
loop_
_publ_author_name
'Yumei Lin'
'Stefanie Dehnen'
_publ_section_title
;
 [BMIm]4[Sn9Se20]: Ionothermal Synthesis of a Selenidostannate with a 3D
 Open-Framework Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7913
_journal_page_last               7915
_journal_paper_doi               10.1021/ic200697k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Se20 Sn9, 4(C8 H15 N2)'
_chemical_formula_sum            'C32 H60 N8 Se20 Sn9'
_chemical_formula_weight         3204.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 105.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.901(5)
_cell_length_b                   26.494(6)
_cell_length_c                   14.477(4)
_cell_measurement_reflns_used    27514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      4.47
_cell_volume                     7361(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       /w
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    12.919
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-area, ver. 1.54'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         12122
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                10292
_reflns_number_total             12122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200697k_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4326027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.13500(2) 0.088729(19) -0.07885(3) 0.02952(13) Uani 1 1 d . . .
Sn2 Sn 0.02904(2) 0.113598(18) -0.11403(3) 0.02518(12) Uani 1 1 d . . .
Sn3 Sn 0.13227(2) 0.198954(18) -0.22152(3) 0.02524(12) Uani 1 1 d . . .
Sn4 Sn 0.21587(2) 0.089125(18) -0.07757(3) 0.02475(12) Uani 1 1 d . . .
Sn5 Sn 0.37497(2) 0.024294(18) 0.09672(3) 0.02524(12) Uani 1 1 d . . .
Sn6 Sn 0.36967(2) -0.031515(18) 0.31069(3) 0.02444(12) Uani 1 1 d . . .
Sn7 Sn 0.52795(2) 0.091987(18) -0.01554(3) 0.02376(12) Uani 1 1 d . . .
Sn8 Sn 0.63570(2) 0.189143(18) 0.13687(3) 0.02505(12) Uani 1 1 d . . .
Sn9 Sn 0.71215(2) 0.103956(18) -0.00923(3) 0.02473(12) Uani 1 1 d . . .
Se1 Se -0.24118(3) 0.14413(3) -0.14081(5) 0.02988(18) Uani 1 1 d . . .
Se2 Se -0.18357(3) 0.03401(3) 0.02756(5) 0.03207(19) Uani 1 1 d . . .
Se3 Se -0.08144(3) 0.05382(3) -0.20165(5) 0.0334(2) Uani 1 1 d . . .
Se4 Se -0.03044(3) 0.13983(3) 0.01501(5) 0.03045(19) Uani 1 1 d . . .
Se5 Se 0.16403(4) 0.28901(3) -0.17614(5) 0.03059(19) Uani 1 1 d . . .
Se6 Se 0.00590(4) 0.16896(3) -0.26242(5) 0.03180(19) Uani 1 1 d . . .
Se9 Se 0.14368(3) 0.16988(3) -0.03502(4) 0.02577(18) Uani 1 1 d . . .
Se7 Se 0.10649(3) 0.03541(3) -0.09592(5) 0.02740(18) Uani 1 1 d . . .
Se8 Se 0.22589(3) 0.13375(3) -0.22825(4) 0.02895(18) Uani 1 1 d . . .
Se10 Se 0.30776(4) 0.10621(3) 0.07834(5) 0.02976(19) Uani 1 1 d . . .
Se11 Se 0.44702(3) 0.03706(3) 0.27407(4) 0.02715(18) Uani 1 1 d . . .
Se12 Se 0.30693(3) -0.05016(3) 0.13165(4) 0.02806(18) Uani 1 1 d . . .
Se13 Se 0.42360(3) -0.11758(3) 0.35014(5) 0.02773(18) Uani 1 1 d . . .
Se14 Se 0.27603(3) -0.00176(3) 0.38550(4) 0.02391(17) Uani 1 1 d . . .
Se15 Se 0.46748(3) 0.00359(3) 0.01484(4) 0.02395(17) Uani 1 1 d . . .
Se16 Se 0.53597(3) 0.13015(3) 0.14818(4) 0.02823(18) Uani 1 1 d . . .
Se17 Se 0.62474(3) 0.03228(3) -0.03167(4) 0.02596(17) Uani 1 1 d . . .
Se20 Se 0.62338(4) 0.28115(3) 0.09447(5) 0.0340(2) Uani 1 1 d . . .
Se18 Se 0.75198(3) 0.14379(3) 0.15644(5) 0.02756(18) Uani 1 1 d . . .
Se19 Se 0.60355(3) 0.16932(3) -0.05789(4) 0.02427(17) Uani 1 1 d . . .
N1 N 1.0072(4) 0.0469(3) 0.5870(5) 0.062(3) Uani 1 1 d . . .
N2 N 1.0835(3) -0.0105(3) 0.6446(4) 0.0412(19) Uani 1 1 d . . .
N3 N 0.6871(3) -0.0299(2) -0.2231(4) 0.0342(17) Uani 1 1 d . . .
N4 N 0.6596(3) 0.0368(2) -0.3084(4) 0.0303(16) Uani 1 1 d . . .
N5 N 0.4124(4) 0.1937(3) 0.3709(6) 0.071(2) Uiso 1 1 d . . .
N6 N 0.3169(5) 0.1763(4) 0.4047(6) 0.081(3) Uiso 1 1 d . . .
C11 C 1.0143(4) -0.0026(4) 0.6195(7) 0.071(3) Uani 1 1 d . . .
H11A H 0.9785 -0.0256 0.6232 0.085 Uiso 1 1 calc R . .
C12 C 1.0728(4) 0.0667(5) 0.5981(6) 0.061(3) Uani 1 1 d . . .
H12A H 1.0834 0.1001 0.5827 0.073 Uiso 1 1 calc R . .
C13 C 1.1206(4) 0.0290(4) 0.6360(6) 0.050(3) Uani 1 1 d . . .
H13A H 1.1699 0.0314 0.6522 0.060 Uiso 1 1 calc R . .
C14 C 1.1140(6) -0.0593(4) 0.6838(7) 0.071(4) Uani 1 1 d . . .
H14A H 1.0766 -0.0838 0.6812 0.107 Uiso 1 1 calc R . .
H14B H 1.1411 -0.0548 0.7504 0.107 Uiso 1 1 calc R . .
H14C H 1.1446 -0.0718 0.6458 0.107 Uiso 1 1 calc R . .
C15 C 0.9435(5) 0.0757(4) 0.5432(7) 0.069(3) Uiso 1 1 d . . .
H15A H 0.9500 0.1106 0.5683 0.082 Uiso 1 1 calc R . .
H15B H 0.9046 0.0606 0.5647 0.082 Uiso 1 1 calc R . .
C16 C 0.9215(5) 0.0783(4) 0.4326(7) 0.061(3) Uani 1 1 d . . .
H16A H 0.9087 0.0438 0.4076 0.073 Uiso 1 1 calc R . .
H16B H 0.8791 0.0994 0.4127 0.073 Uiso 1 1 calc R . .
C17 C 0.9731(4) 0.0981(4) 0.3876(6) 0.051(3) Uani 1 1 d . . .
H17A H 1.0146 0.0760 0.4044 0.061 Uiso 1 1 calc R . .
H17B H 0.9876 0.1319 0.4147 0.061 Uiso 1 1 calc R . .
C18 C 0.9487(5) 0.1027(4) 0.2787(7) 0.074(3) Uani 1 1 d . . .
H18A H 0.9860 0.1173 0.2547 0.111 Uiso 1 1 calc R . .
H18B H 0.9075 0.1245 0.2609 0.111 Uiso 1 1 calc R . .
H18C H 0.9368 0.0691 0.2506 0.111 Uiso 1 1 calc R . .
C31 C 0.7469(4) -0.0151(3) -0.2443(5) 0.048(2) Uani 1 1 d . . .
H31A H 0.7912 -0.0310 -0.2256 0.057 Uiso 1 1 calc R . .
C32 C 0.7290(4) 0.0288(3) -0.2996(5) 0.039(2) Uani 1 1 d . . .
H32A H 0.7590 0.0489 -0.3258 0.047 Uiso 1 1 calc R . .
C33 C 0.6339(4) 0.0019(3) -0.2625(5) 0.035(2) Uani 1 1 d . . .
H33A H 0.5872 -0.0004 -0.2580 0.042 Uiso 1 1 calc R . .
C34 C 0.6813(4) -0.0718(3) -0.1541(5) 0.040(2) Uani 1 1 d . . .
H34A H 0.6327 -0.0750 -0.1519 0.060 Uiso 1 1 calc R . .
H34B H 0.7107 -0.0638 -0.0901 0.060 Uiso 1 1 calc R . .
H34C H 0.6968 -0.1037 -0.1760 0.060 Uiso 1 1 calc R . .
C35 C 0.6214(4) 0.0785(3) -0.3671(6) 0.046(3) Uani 1 1 d . . .
H35A H 0.5973 0.0660 -0.4318 0.055 Uiso 1 1 calc R . .
H35B H 0.6544 0.1054 -0.3739 0.055 Uiso 1 1 calc R . .
C36 C 0.5659(4) 0.1006(3) -0.3158(7) 0.051(3) Uani 1 1 d . . .
H36A H 0.5334 0.0739 -0.3071 0.062 Uiso 1 1 calc R . .
H36B H 0.5896 0.1149 -0.2523 0.062 Uiso 1 1 calc R . .
C37 C 0.5257(8) 0.1432(6) -0.3850(10) 0.111(5) Uiso 1 1 d . . .
H37A H 0.5613 0.1676 -0.3932 0.133 Uiso 1 1 calc R . .
H37B H 0.5064 0.1271 -0.4481 0.133 Uiso 1 1 calc R . .
C38 C 0.4713(11) 0.1716(9) -0.3652(15) 0.174(8) Uiso 1 1 d . . .
H38A H 0.4549 0.1967 -0.4158 0.262 Uiso 1 1 calc R . .
H38B H 0.4884 0.1887 -0.3034 0.262 Uiso 1 1 calc R . .
H38C H 0.4328 0.1491 -0.3626 0.262 Uiso 1 1 calc R . .
C51 C 0.3899(6) 0.2367(5) 0.4007(8) 0.083(3) Uiso 1 1 d . . .
H51A H 0.4117 0.2688 0.4084 0.099 Uiso 1 1 calc R . .
C52 C 0.3308(6) 0.2239(5) 0.4167(9) 0.089(4) Uiso 1 1 d . . .
H52A H 0.3008 0.2473 0.4354 0.107 Uiso 1 1 calc R . .
C53 C 0.3719(7) 0.1579(6) 0.3751(9) 0.095(4) Uiso 1 1 d . . .
H53A H 0.3784 0.1236 0.3601 0.114 Uiso 1 1 calc R . .
C54 C 0.4791(7) 0.1890(6) 0.3423(10) 0.113(5) Uiso 1 1 d . . .
H54A H 0.5008 0.2223 0.3442 0.169 Uiso 1 1 calc R . .
H54B H 0.4693 0.1753 0.2772 0.169 Uiso 1 1 calc R . .
H54C H 0.5108 0.1662 0.3867 0.169 Uiso 1 1 calc R . .
C55 C 0.2513(7) 0.1490(6) 0.4087(10) 0.130(6) Uiso 1 1 d D . .
H55A H 0.2526 0.1147 0.3821 0.156 Uiso 1 1 calc R . .
H55B H 0.2514 0.1451 0.4768 0.156 Uiso 1 1 calc R . .
C70 C 0.1837(7) 0.1735(6) 0.3563(8) 0.142(6) Uiso 1 1 d D . .
H70A H 0.1733 0.2010 0.3969 0.171 Uiso 1 1 calc R . .
H70B H 0.1459 0.1482 0.3480 0.171 Uiso 1 1 calc R . .
C71 C 0.1822(7) 0.1952(6) 0.2592(8) 0.130(6) Uiso 1 1 d D . .
H71A H 0.1933 0.1688 0.2173 0.156 Uiso 1 1 calc R . .
H71B H 0.2166 0.2229 0.2658 0.156 Uiso 1 1 calc R . .
C72 C 0.1075(7) 0.2154(7) 0.2168(11) 0.162(7) Uiso 1 1 d D . .
H72A H 0.1036 0.2295 0.1530 0.243 Uiso 1 1 calc R . .
H72B H 0.0975 0.2419 0.2586 0.243 Uiso 1 1 calc R . .
H72C H 0.0740 0.1878 0.2119 0.243 Uiso 1 1 calc R . .
N7 N 0.3885(3) -0.2496(4) 0.2652(4) 0.053(3) Uiso 0.50 1 d PD A 1
N8 N 0.3930(3) -0.2475(5) 0.4170(4) 0.087(4) Uiso 0.50 1 d PD A 1
C56 C 0.3505(5) -0.2469(4) 0.3282(6) 0.072(4) Uiso 0.50 1 d PD A 1
H56 H 0.3011 -0.2450 0.3126 0.086 Uiso 0.50 1 calc PR A 1
C57 C 0.4560(4) -0.2510(8) 0.4057(5) 0.096(4) Uiso 0.50 1 d PD A 1
H57 H 0.4974 -0.2530 0.4566 0.115 Uiso 0.50 1 calc PR A 1
C58 C 0.4539(4) -0.2513(7) 0.3149(5) 0.082(4) Uiso 0.50 1 d PD A 1
H58 H 0.4931 -0.2525 0.2892 0.098 Uiso 0.50 1 calc PR A 1
C59 C 0.3911(5) -0.2372(6) 0.5160(6) 0.096(6) Uiso 0.50 1 d PD A 1
H59A H 0.3862 -0.2002 0.5222 0.116 Uiso 0.50 1 calc PR A 1
H59B H 0.4371 -0.2466 0.5585 0.116 Uiso 0.50 1 calc PR A 1
C62 C 0.3269(9) -0.3190(3) 0.5414(16) 0.100(6) Uiso 0.50 1 d PD A 1
H62A H 0.3701 -0.3359 0.5780 0.120 Uiso 0.50 1 calc PR A 1
H62B H 0.3203 -0.3271 0.4728 0.120 Uiso 0.50 1 calc PR A 1
C61 C 0.3359(6) -0.2622(3) 0.5547(11) 0.087(5) Uiso 0.50 1 d PD A 1
H61A H 0.2907 -0.2461 0.5241 0.105 Uiso 0.50 1 calc PR A 1
H61B H 0.3466 -0.2549 0.6242 0.105 Uiso 0.50 1 calc PR A 1
C73 C 0.2653(9) -0.3403(8) 0.574(2) 0.216(16) Uiso 0.50 1 d PD A 1
H73A H 0.2602 -0.3764 0.5583 0.325 Uiso 0.50 1 calc PR A 1
H73B H 0.2225 -0.3225 0.5404 0.325 Uiso 0.50 1 calc PR A 1
H73C H 0.2736 -0.3357 0.6430 0.325 Uiso 0.50 1 calc PR A 1
N9 N 0.3618(7) -0.2394(6) 0.2879(6) 0.053(3) Uiso 0.50 1 d PD B 2
N10 N 0.3822(3) -0.2459(5) 0.4517(6) 0.087(4) Uiso 0.50 1 d PD B 2
C63 C 0.3437(7) -0.2252(6) 0.3634(8) 0.072(4) Uiso 0.50 1 d PD B 2
H63 H 0.3066 -0.2020 0.3598 0.086 Uiso 0.50 1 calc PR B 2
C64 C 0.4609(4) -0.2591(8) 0.4233(10) 0.096(4) Uiso 0.50 1 d PD B 2
H64 H 0.5056 -0.2658 0.4649 0.115 Uiso 0.50 1 calc PR B 2
C65 C 0.4449(12) -0.2576(10) 0.3454(17) 0.082(4) Uiso 0.50 1 d P B 2
H65 H 0.4768 -0.2664 0.3095 0.098 Uiso 0.50 1 calc PR B 2
C67 C 0.3524(13) -0.2834(11) 0.5036(17) 0.096(6) Uiso 0.50 1 d P B 2
H67A H 0.3907 -0.3075 0.5302 0.116 Uiso 0.50 1 calc PR B 2
H67B H 0.3178 -0.3021 0.4537 0.116 Uiso 0.50 1 calc PR B 2
C68 C 0.2763(8) -0.3248(6) 0.6133(14) 0.100(6) Uiso 0.50 1 d PD B 2
H68A H 0.2555 -0.3428 0.5525 0.120 Uiso 0.50 1 calc PR B 2
H68B H 0.3101 -0.3474 0.6566 0.120 Uiso 0.50 1 calc PR B 2
C69 C 0.3128(8) -0.2733(7) 0.5944(14) 0.087(5) Uiso 0.50 1 d PD B 2
H69A H 0.3478 -0.2627 0.6535 0.105 Uiso 0.50 1 calc PR B 2
H69B H 0.2775 -0.2463 0.5760 0.105 Uiso 0.50 1 calc PR B 2
C74 C 0.2199(8) -0.3068(13) 0.6604(16) 0.216(16) Uiso 0.50 1 d PD B 2
H74A H 0.1953 -0.3360 0.6769 0.325 Uiso 0.50 1 calc PR B 2
H74B H 0.1867 -0.2850 0.6156 0.325 Uiso 0.50 1 calc PR B 2
H74C H 0.2417 -0.2877 0.7186 0.325 Uiso 0.50 1 calc PR B 2
C60A C 0.3410(8) -0.2290(7) 0.1844(6) 0.194(9) Uiso 0.9(2) 1 d PD A 1
H60A H 0.3620 -0.2287 0.1303 0.291 Uiso 0.9(2) 1 calc PR A 1
H60B H 0.3293 -0.1945 0.1985 0.291 Uiso 0.9(2) 1 calc PR A 1
H60C H 0.2986 -0.2496 0.1680 0.291 Uiso 0.9(2) 1 calc PR A 1
C60B C 0.3410(8) -0.2290(7) 0.1844(6) 0.194(9) Uiso 0.1(2) 1 d PD B 2
H60D H 0.2913 -0.2206 0.1644 0.291 Uiso 0.1(2) 1 calc PR A 2
H60E H 0.3496 -0.2590 0.1495 0.291 Uiso 0.1(2) 1 calc PR A 2
H60F H 0.3682 -0.2006 0.1703 0.291 Uiso 0.1(2) 1 calc PR A 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 Se2 122.49(4) . .
Se3 Sn1 Se1 116.00(3) . .
Se2 Sn1 Se1 97.61(3) . .
Se3 Sn1 Se4 97.76(3) . .
Se2 Sn1 Se4 112.01(3) . .
Se1 Sn1 Se4 111.55(4) . .
Se6 Sn2 Se7 121.65(3) . .
Se6 Sn2 Se4 116.43(3) . .
Se7 Sn2 Se4 121.92(3) . .
Se6 Sn2 Se9 89.04(4) . .
Se7 Sn2 Se9 89.15(3) . .
Se4 Sn2 Se9 92.45(3) . .
Se6 Sn2 Se3 89.91(4) . .
Se7 Sn2 Se3 88.12(3) . .
Se4 Sn2 Se3 91.46(3) . .
Se9 Sn2 Se3 176.01(3) . .
Se5 Sn3 Se6 121.38(3) . .
Se5 Sn3 Se8 121.04(3) . .
Se6 Sn3 Se8 117.58(3) . .
Se5 Sn3 Se20 91.10(3) . 4_454
Se6 Sn3 Se20 91.64(4) . 4_454
Se8 Sn3 Se20 87.26(3) . 4_454
Se5 Sn3 Se9 93.40(3) . .
Se6 Sn3 Se9 87.77(4) . .
Se8 Sn3 Se9 88.66(3) . .
Se20 Sn3 Se9 175.05(3) 4_454 .
Se8 Sn4 Se10 118.63(3) . .
Se8 Sn4 Se7 115.41(3) . .
Se10 Sn4 Se7 125.78(3) . .
Se8 Sn4 Se14 95.09(3) . 2_554
Se10 Sn4 Se14 94.32(3) . 2_554
Se7 Sn4 Se14 85.00(3) . 2_554
Se8 Sn4 Se9 89.69(3) . .
Se10 Sn4 Se9 87.60(3) . .
Se7 Sn4 Se9 88.59(3) . .
Se14 Sn4 Se9 173.20(3) 2_554 .
Se15 Sn5 Se12 115.21(3) . .
Se15 Sn5 Se10 125.06(3) . .
Se12 Sn5 Se10 113.34(3) . .
Se15 Sn5 Se11 102.30(3) . .
Se12 Sn5 Se11 95.08(3) . .
Se10 Sn5 Se11 97.47(3) . .
Se14 Sn6 Se13 120.35(3) . .
Se14 Sn6 Se11 115.25(3) . .
Se13 Sn6 Se11 116.84(3) . .
Se14 Sn6 Se12 105.81(3) . .
Se13 Sn6 Se12 96.72(3) . .
Se11 Sn6 Se12 94.92(3) . .
Se13 Sn7 Se16 116.47(4) 2_554 .
Se13 Sn7 Se17 125.55(3) 2_554 .
Se16 Sn7 Se17 117.99(3) . .
Se13 Sn7 Se19 90.88(3) 2_554 .
Se16 Sn7 Se19 90.49(3) . .
Se17 Sn7 Se19 88.29(3) . .
Se13 Sn7 Se15 92.68(3) 2_554 .
Se16 Sn7 Se15 96.48(3) . .
Se17 Sn7 Se15 81.83(3) . .
Se19 Sn7 Se15 169.77(3) . .
Se20 Sn8 Se18 120.71(3) . .
Se20 Sn8 Se16 125.46(3) . .
Se18 Sn8 Se16 113.55(3) . .
Se20 Sn8 Se5 91.03(3) . 4
Se18 Sn8 Se5 92.71(4) . 4
Se16 Sn8 Se5 91.54(3) . 4
Se20 Sn8 Se19 87.36(3) . .
Se18 Sn8 Se19 88.98(4) . .
Se16 Sn8 Se19 88.58(3) . .
Se5 Sn8 Se19 178.10(3) 4 .
Se17 Sn9 Se18 117.56(3) . .
Se17 Sn9 Se1 125.94(3) . 1_655
Se18 Sn9 Se1 116.38(3) . 1_655
Se17 Sn9 Se19 88.42(3) . .
Se18 Sn9 Se19 90.46(4) . .
Se1 Sn9 Se19 87.84(3) 1_655 .
Se17 Sn9 Se2 88.68(3) . 1_655
Se18 Sn9 Se2 93.81(3) . 1_655
Se1 Sn9 Se2 91.19(3) 1_655 1_655
Se19 Sn9 Se2 175.60(3) . 1_655
Sn1 Se1 Sn9 85.90(3) . 1_455
Sn1 Se2 Sn9 83.31(3) . 1_455
Sn1 Se3 Sn2 84.08(3) . .
Sn1 Se4 Sn2 86.37(3) . .
Sn3 Se5 Sn8 88.27(3) . 4_454
Sn2 Se6 Sn3 92.09(4) . .
Sn2 Se9 Sn4 84.74(3) . .
Sn2 Se9 Sn3 84.18(3) . .
Sn4 Se9 Sn3 84.85(3) . .
Sn2 Se7 Sn4 91.90(3) . .
Sn4 Se8 Sn3 93.34(3) . .
Sn5 Se10 Sn4 100.20(3) . .
Sn6 Se11 Sn5 84.64(3) . .
Sn5 Se12 Sn6 84.82(3) . .
Sn6 Se13 Sn7 98.36(3) . 2
Sn6 Se14 Sn4 103.43(3) . 2
Sn5 Se15 Sn7 107.48(3) . .
Sn7 Se16 Sn8 92.38(4) . .
Sn9 Se17 Sn7 91.89(3) . .
Sn8 Se20 Sn3 88.36(3) . 4
Sn9 Se18 Sn8 92.49(4) . .
Sn7 Se19 Sn9 84.86(3) . .
Sn7 Se19 Sn8 84.58(3) . .
Sn9 Se19 Sn8 84.44(3) . .
C12 N1 C11 108.2(8) . .
C12 N1 C15 122.3(9) . .
C11 N1 C15 129.4(8) . .
C13 N2 C11 114.5(7) . .
C13 N2 C14 123.6(7) . .
C11 N2 C14 121.8(8) . .
C31 N3 C33 111.0(6) . .
C31 N3 C34 125.6(6) . .
C33 N3 C34 123.0(6) . .
C33 N4 C32 111.3(6) . .
C33 N4 C35 127.2(6) . .
C32 N4 C35 121.4(6) . .
C53 N5 C51 110.7(11) . .
C53 N5 C54 125.2(12) . .
C51 N5 C54 124.0(11) . .
C52 N6 C53 103.3(11) . .
C52 N6 C55 128.4(11) . .
C53 N6 C55 127.8(11) . .
N2 C11 N1 104.1(8) . .
N2 C11 H11A 127.9 . .
N1 C11 H11A 128.0 . .
N1 C12 C13 107.5(9) . .
N1 C12 H12A 126.3 . .
C13 C12 H12A 126.3 . .
N2 C13 C12 105.6(7) . .
N2 C13 H13A 127.2 . .
C12 C13 H13A 127.2 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C16 116.4(9) . .
N1 C15 H15A 108.2 . .
C16 C15 H15A 108.2 . .
N1 C15 H15B 108.2 . .
C16 C15 H15B 108.2 . .
H15A C15 H15B 107.3 . .
C17 C16 C15 116.1(7) . .
C17 C16 H16A 108.3 . .
C15 C16 H16A 108.3 . .
C17 C16 H16B 108.3 . .
C15 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C16 C17 C18 115.0(7) . .
C16 C17 H17A 108.5 . .
C18 C17 H17A 108.5 . .
C16 C17 H17B 108.5 . .
C18 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
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 . .
N3 C31 C32 105.2(7) . .
N3 C31 H31A 127.4 . .
C32 C31 H31A 127.4 . .
N4 C32 C31 106.1(7) . .
N4 C32 H32A 126.9 . .
C31 C32 H32A 126.9 . .
N4 C33 N3 106.4(6) . .
N4 C33 H33A 126.8 . .
N3 C33 H33A 126.8 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N4 C35 C36 108.7(7) . .
N4 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
N4 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.3 . .
C37 C36 C35 105.3(9) . .
C37 C36 H36A 110.7 . .
C35 C36 H36A 110.7 . .
C37 C36 H36B 110.7 . .
C35 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C38 C37 C36 122.7(15) . .
C38 C37 H37A 106.6 . .
C36 C37 H37A 106.6 . .
C38 C37 H37B 106.7 . .
C36 C37 H37B 106.7 . .
H37A C37 H37B 106.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C52 C51 N5 103.4(12) . .
C52 C51 H51A 128.3 . .
N5 C51 H51A 128.3 . .
N6 C52 C51 113.7(13) . .
N6 C52 H52A 123.2 . .
C51 C52 H52A 123.2 . .
N5 C53 N6 108.7(12) . .
N5 C53 H53A 125.6 . .
N6 C53 H53A 125.6 . .
N5 C54 H54A 109.5 . .
N5 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N5 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C70 C55 N6 116.1(12) . .
C70 C55 H55A 108.3 . .
N6 C55 H55A 108.3 . .
C70 C55 H55B 108.3 . .
N6 C55 H55B 108.3 . .
H55A C55 H55B 107.4 . .
C55 C70 C71 115.3(12) . .
C55 C70 H70A 108.4 . .
C71 C70 H70A 108.4 . .
C55 C70 H70B 108.4 . .
C71 C70 H70B 108.4 . .
H70A C70 H70B 107.5 . .
C70 C71 C72 106.3(12) . .
C70 C71 H71A 110.5 . .
C72 C71 H71A 110.5 . .
C70 C71 H71B 110.5 . .
C72 C71 H71B 110.5 . .
H71A C71 H71B 108.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C58 N7 C56 106.7(7) . .
C58 N7 C60A 145.3(11) . .
C56 N7 C60A 99.9(9) . .
C57 N8 C56 105.3(7) . .
C57 N8 C59 114.0(7) . .
C56 N8 C59 139.6(8) . .
N7 C56 N8 109.1(8) . .
N7 C56 H56 125.4 . .
N8 C56 H56 125.4 . .
C58 C57 N8 110.5(7) . .
C58 C57 H57 124.8 . .
N8 C57 H57 124.8 . .
N7 C58 C57 108.3(7) . .
N7 C58 H58 125.8 . .
C57 C58 H58 125.8 . .
N8 C59 C61 119.2(11) . .
N8 C59 H59A 107.5 . .
C61 C59 H59A 107.5 . .
N8 C59 H59B 107.5 . .
C61 C59 H59B 107.5 . .
H59A C59 H59B 107.0 . .
C61 C62 C73 113.8(15) . .
C61 C62 H62A 108.8 . .
C73 C62 H62A 108.8 . .
C61 C62 H62B 108.8 . .
C73 C62 H62B 108.8 . .
H62A C62 H62B 107.7 . .
C59 C61 C62 117.4(13) . .
C59 C61 H61A 108.0 . .
C62 C61 H61A 108.0 . .
C59 C61 H61B 107.9 . .
C62 C61 H61B 108.0 . .
H61A C61 H61B 107.2 . .
C62 C73 H73A 109.5 . .
C62 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C62 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C63 N9 C65 96.9(11) . .
C63 N10 C64 99.8(9) . .
C63 N10 C67 122.1(12) . .
C64 N10 C67 119.6(15) . .
N10 C63 N9 116.3(13) . .
N10 C63 C64 45.3(6) . .
N9 C63 C64 74.9(9) . .
N10 C63 H63 121.8 . .
N9 C63 H63 121.8 . .
C64 C63 H63 156.2 . .
N10 C64 C65 101.6(15) . .
N10 C64 C63 35.0(5) . .
C65 C64 C63 68.2(15) . .
N10 C64 H64 129.2 . .
C65 C64 H64 129.2 . .
C63 C64 H64 160.5 . .
C64 C65 N9 120(2) . .
C64 C65 H65 120.2 . .
N9 C65 H65 120.2 . .
N10 C67 C69 128(2) . .
N10 C67 H67A 105.3 . .
C69 C67 H67A 105.3 . .
N10 C67 H67B 105.3 . .
C69 C67 H67B 105.3 . .
H67A C67 H67B 106.0 . .
C74 C68 C69 103.2(16) . .
C74 C68 H68A 111.2 . .
C69 C68 H68A 111.1 . .
C74 C68 H68B 111.1 . .
C69 C68 H68B 111.1 . .
H68A C68 H68B 109.1 . .
C68 C69 C67 108.5(16) . .
C68 C69 H69A 110.0 . .
C67 C69 H69A 110.0 . .
C68 C69 H69B 110.0 . .
C67 C69 H69B 110.0 . .
H69A C69 H69B 108.4 . .
C68 C74 H74A 109.5 . .
C68 C74 H74B 109.4 . .
H74A C74 H74B 109.5 . .
C68 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N7 C60A H60A 109.5 . .
N7 C60A H60B 109.5 . .
H60A C60A H60B 109.5 . .
N7 C60A H60C 109.5 . .
H60A C60A H60C 109.5 . .
H60B C60A H60C 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 2.4808(11) .
Sn1 Se2 2.4894(10) .
Sn1 Se1 2.5341(10) .
Sn1 Se4 2.5521(10) .
Sn2 Se6 2.5407(10) .
Sn2 Se7 2.5538(9) .
Sn2 Se4 2.5583(11) .
Sn2 Se9 2.7122(10) .
Sn2 Se3 2.7342(10) .
Sn3 Se5 2.5107(10) .
Sn3 Se6 2.5533(10) .
Sn3 Se8 2.5614(9) .
Sn3 Se20 2.6751(11) 4_454
Sn3 Se9 2.7586(11) .
Sn4 Se8 2.5350(10) .
Sn4 Se10 2.5416(12) .
Sn4 Se7 2.5551(9) .
Sn4 Se14 2.7232(10) 2_554
Sn4 Se9 2.7366(10) .
Sn5 Se15 2.5000(10) .
Sn5 Se12 2.5185(10) .
Sn5 Se10 2.5262(10) .
Sn5 Se11 2.6105(12) .
Sn6 Se14 2.5170(10) .
Sn6 Se13 2.5205(10) .
Sn6 Se11 2.5266(10) .
Sn6 Se12 2.6093(11) .
Sn7 Se13 2.5331(12) 2_554
Sn7 Se16 2.5427(10) .
Sn7 Se17 2.5505(9) .
Sn7 Se19 2.7065(9) .
Sn7 Se15 2.7215(10) .
Sn8 Se20 2.5100(10) .
Sn8 Se18 2.5558(10) .
Sn8 Se16 2.5654(10) .
Sn8 Se5 2.6784(11) 4
Sn8 Se19 2.7714(11) .
Sn9 Se17 2.5375(9) .
Sn9 Se18 2.5472(10) .
Sn9 Se1 2.5613(10) 1_655
Sn9 Se19 2.7131(9) .
Sn9 Se2 2.7276(10) 1_655
Se1 Sn9 2.5612(10) 1_455
Se2 Sn9 2.7275(10) 1_455
Se5 Sn8 2.6784(11) 4_454
Se13 Sn7 2.5331(12) 2
Se14 Sn4 2.7232(10) 2
Se20 Sn3 2.6751(11) 4
N1 C12 1.377(11) .
N1 C11 1.388(13) .
N1 C15 1.472(12) .
N2 C13 1.304(11) .
N2 C11 1.343(10) .
N2 C14 1.478(12) .
N3 C31 1.362(10) .
N3 C33 1.357(9) .
N3 C34 1.518(10) .
N4 C33 1.317(10) .
N4 C32 1.369(9) .
N4 C35 1.477(9) .
N5 C53 1.258(17) .
N5 C51 1.336(16) .
N5 C54 1.496(18) .
N6 C52 1.292(17) .
N6 C53 1.367(17) .
N6 C55 1.508(17) .
C11 H11A 0.9500 .
C12 C13 1.388(13) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.546(13) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.453(14) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.527(12) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C31 C32 1.403(11) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.597(13) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.578(16) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.41(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C51 C52 1.301(18) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C70 1.506(17) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C70 C71 1.511(17) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.546(17) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N7 C58 1.312(9) .
N7 C56 1.331(11) .
N7 C60A 1.405(11) .
N8 C57 1.308(10) .
N8 C56 1.339(9) .
N8 C59 1.470(11) .
C56 H56 0.9500 .
C57 C58 1.304(10) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C61 1.513(14) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C62 C61 1.520(12) .
C62 C73 1.53(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
N9 C63 1.295(18) .
N9 C65 1.71(3) .
N10 C63 1.416(13) .
N10 C64 1.756(10) .
N10 C67 1.46(3) .
C63 C64 2.435(16) .
C63 H63 0.9500 .
C64 C65 1.09(3) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C67 C69 1.72(3) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C74 1.54(3) .
C68 C69 1.60(2) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
