#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326028.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_4326028
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         'Se14 Sn6, 4(C8H15N2)'
_chemical_formula_sum            'C32 H60 N8 Se14 Sn6'
_chemical_formula_weight         2374.46
_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                 106.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.938(3)
_cell_length_b                   24.075(5)
_cell_length_c                   18.854(4)
_cell_measurement_reflns_used    42783
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.78
_cell_measurement_theta_min      1.91
_cell_volume                     6074(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       ω
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.851
_exptl_absorpt_correction_T_max  0.4381
_exptl_absorpt_correction_T_min  0.1750
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10683
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                10345
_reflns_number_total             10683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200697k_si_003.cif
_cod_data_source_block           lym
_cod_original_sg_symbol_Hall     C-2yc
_cod_database_code               4326028
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 0.06311(4) 0.05095(2) 0.50523(3) 0.01186(11) Uani 1 1 d . . .
Sn2 Sn 0.06127(4) 0.20484(2) 0.49387(3) 0.01255(12) Uani 1 1 d . . .
Sn3 Sn -0.06118(4) 0.34263(2) 0.50427(3) 0.01228(11) Uani 1 1 d . . .
Sn4 Sn 0.20021(4) 0.34129(2) 0.48685(3) 0.01156(11) Uani 1 1 d . . .
Sn5 Sn 0.43531(4) 0.41433(2) 0.49807(3) 0.01137(11) Uani 1 1 d . . .
Sn6 Sn 0.71294(4) 0.41614(2) 0.51670(3) 0.01332(12) Uani 1 1 d . . .
Se1 Se 0.24065(6) 0.01515(3) 0.56663(4) 0.01548(17) Uani 1 1 d . . .
Se2 Se 0.09210(7) 0.13739(3) 0.60011(4) 0.01757(18) Uani 1 1 d . . .
Se3 Se 0.02480(6) 0.11867(3) 0.39905(4) 0.01407(16) Uani 1 1 d . . .
Se4 Se 0.10786(6) 0.29574(3) 0.58842(4) 0.01194(16) Uani 1 1 d . . .
Se5 Se 0.19060(6) 0.24355(3) 0.43196(4) 0.01535(17) Uani 1 1 d . . .
Se6 Se 0.04364(6) 0.39996(3) 0.43905(4) 0.01418(16) Uani 1 1 d . . .
Se7 Se -0.11273(6) 0.24763(3) 0.44276(5) 0.01660(17) Uani 1 1 d . . .
Se8 Se -0.22593(6) 0.38771(4) 0.40926(4) 0.01481(17) Uani 1 1 d . . .
Se9 Se -0.12052(7) 0.37799(4) 0.61116(4) 0.01862(18) Uani 1 1 d . . .
Se10 Se 0.28716(6) 0.38764(3) 0.39137(4) 0.01483(17) Uani 1 1 d . . .
Se11 Se 0.34723(6) 0.36703(3) 0.59261(4) 0.01331(17) Uani 1 1 d . . .
Se12 Se 0.43281(6) 0.50821(3) 0.56160(4) 0.01357(16) Uani 1 1 d . . .
Se13 Se 0.58994(6) 0.35462(3) 0.55762(4) 0.01409(16) Uani 1 1 d . . .
Se14 Se 0.53563(6) 0.46220(3) 0.41158(4) 0.01151(16) Uani 1 1 d . . .
C1A C -0.0772(14) 0.1526(8) 0.7543(10) 0.031(5) Uani 0.555(13) 1 d P A 1
H1AA H -0.1182 0.1252 0.7650 0.037 Uiso 0.555(13) 1 calc PR A 1
C1B C -0.0622(17) 0.1872(9) 0.7946(11) 0.025(5) Uani 0.445(13) 1 d PU A 2
H1BA H -0.1050 0.1738 0.8206 0.031 Uiso 0.445(13) 1 calc PR A 2
C2A C 0.0257(10) 0.1685(6) 0.7995(7) 0.053(4) Uani 0.555(13) 1 d P A 1
H2AA H 0.0593 0.1541 0.8455 0.064 Uiso 0.555(13) 1 calc PR A 1
C2B C 0.0257(10) 0.1685(6) 0.7995(7) 0.053(4) Uani 0.445(13) 1 d P A 2
H2BA H 0.0567 0.1366 0.8228 0.064 Uiso 0.445(13) 1 calc PR A 2
C3A C -0.0210(13) 0.2167(8) 0.6950(10) 0.023(4) Uani 0.555(13) 1 d PU A 1
H3AA H -0.0178 0.2413 0.6577 0.028 Uiso 0.555(13) 1 calc PR A 1
C3B C 0.0018(15) 0.2471(9) 0.7278(10) 0.020(5) Uani 0.445(13) 1 d P A 2
H3BA H 0.0143 0.2773 0.7010 0.024 Uiso 0.445(13) 1 calc PR A 2
C4A C 0.158(7) 0.2104(16) 0.769(4) 0.13(2) Uani 0.40 1 d PU A 1
H4AA H 0.1931 0.1948 0.8161 0.151 Uiso 0.40 1 calc PR A 1
H4AB H 0.1779 0.2484 0.7670 0.151 Uiso 0.40 1 calc PRD A 1
H4AC H 0.1736 0.1897 0.7303 0.151 Uiso 0.40 1 calc PR A 1
C4B C 0.1674(13) 0.2214(6) 0.7716(9) 0.014(3) Uani 0.60 1 d PU A 2
H4BA H 0.1730 0.2511 0.7391 0.016 Uiso 0.60 1 calc PR A 2
H4BB H 0.2014 0.1892 0.7608 0.016 Uiso 0.60 1 calc PR A 2
H4BC H 0.1970 0.2325 0.8219 0.016 Uiso 0.60 1 calc PR A 2
C5A C -0.1923(17) 0.1916(10) 0.6342(10) 0.042(5) Uani 0.555(13) 1 d P A 1
H5AA H -0.1770 0.1954 0.5873 0.050 Uiso 0.555(13) 1 calc PR A 1
H5AB H -0.2289 0.1571 0.6326 0.050 Uiso 0.555(13) 1 calc PR A 1
C5B C -0.1840(15) 0.2584(9) 0.7043(11) 0.022(5) Uani 0.445(13) 1 d P A 2
H5BA H -0.2203 0.2625 0.7410 0.026 Uiso 0.445(13) 1 calc PR A 2
H5BB H -0.1705 0.2956 0.6898 0.026 Uiso 0.445(13) 1 calc PR A 2
C6A C -0.2505(14) 0.2328(6) 0.6409(9) 0.080(6) Uani 0.555(13) 1 d P A 1
H6AA H -0.3070 0.2347 0.5971 0.096 Uiso 0.555(13) 1 calc PR A 1
H6AB H -0.2138 0.2674 0.6447 0.096 Uiso 0.555(13) 1 calc PR A 1
C6B C -0.2505(14) 0.2328(6) 0.6409(9) 0.080(6) Uani 0.445(13) 1 d P A 2
H6BA H -0.2252 0.2409 0.5991 0.096 Uiso 0.445(13) 1 calc PR A 2
H6BB H -0.3144 0.2515 0.6319 0.096 Uiso 0.445(13) 1 calc PR A 2
C7A C -0.2948(15) 0.2250(8) 0.7196(14) 0.046(6) Uani 0.555(13) 1 d P A 1
H7AA H -0.2402 0.2213 0.7645 0.055 Uiso 0.555(13) 1 calc PR A 1
H7AB H -0.3369 0.2559 0.7249 0.055 Uiso 0.555(13) 1 calc PR A 1
C7B C -0.2708(16) 0.1713(9) 0.6397(15) 0.035(6) Uani 0.445(13) 1 d P A 2
H7BA H -0.2104 0.1500 0.6604 0.042 Uiso 0.445(13) 1 calc PR A 2
H7BB H -0.3037 0.1580 0.5902 0.042 Uiso 0.445(13) 1 calc PR A 2
C8A C -0.3555(17) 0.1702(9) 0.7002(12) 0.091(6) Uani 0.555(13) 1 d PU A 1
H8AA H -0.3838 0.1608 0.7396 0.110 Uiso 0.555(13) 1 calc PR A 1
H8AB H -0.3121 0.1409 0.6938 0.110 Uiso 0.555(13) 1 calc PR A 1
H8AC H -0.4082 0.1752 0.6553 0.110 Uiso 0.555(13) 1 calc PR A 1
C8B C -0.3555(17) 0.1702(9) 0.7002(12) 0.091(6) Uani 0.445(13) 1 d PU A 2
H8BA H -0.3728 0.1325 0.7078 0.110 Uiso 0.445(13) 1 calc PR A 2
H8BB H -0.4152 0.1908 0.6772 0.110 Uiso 0.445(13) 1 calc PR A 2
H8BC H -0.3224 0.1868 0.7470 0.110 Uiso 0.445(13) 1 calc PR A 2
C21 C 0.3573(7) 0.1666(4) 0.6461(5) 0.0206(18) Uani 1 1 d . . .
H21A H 0.3256 0.1467 0.6038 0.025 Uiso 1 1 calc R . .
C22 C 0.3864(7) 0.2205(4) 0.6487(5) 0.025(2) Uani 1 1 d . . .
H22A H 0.3777 0.2447 0.6089 0.030 Uiso 1 1 calc R . .
C23 C 0.4285(8) 0.1878(4) 0.7627(5) 0.030(2) Uani 1 1 d . . .
H23A H 0.4536 0.1853 0.8138 0.036 Uiso 1 1 calc R . .
C24 C 0.4743(11) 0.2857(4) 0.7516(7) 0.052(4) Uani 1 1 d . . .
H24A H 0.5002 0.2828 0.8043 0.078 Uiso 1 1 calc R . .
H24B H 0.4238 0.3140 0.7396 0.078 Uiso 1 1 calc R . .
H24C H 0.5275 0.2952 0.7306 0.078 Uiso 1 1 calc R . .
C25 C 0.3653(7) 0.0907(4) 0.7405(5) 0.0234(19) Uani 1 1 d . . .
H25A H 0.3048 0.0759 0.7069 0.028 Uiso 1 1 calc R . .
H25B H 0.3552 0.0927 0.7893 0.028 Uiso 1 1 calc R . .
C26 C 0.4516(7) 0.0516(4) 0.7428(5) 0.0208(18) Uani 1 1 d . . .
H26A H 0.5139 0.0686 0.7705 0.025 Uiso 1 1 calc R . .
H26B H 0.4554 0.0447 0.6929 0.025 Uiso 1 1 calc R . .
C27 C 0.4369(7) -0.0035(4) 0.7791(5) 0.026(2) Uani 1 1 d . . .
H27A H 0.4209 0.0039 0.8251 0.031 Uiso 1 1 calc R . .
H27B H 0.3813 -0.0236 0.7468 0.031 Uiso 1 1 calc R . .
C28 C 0.5301(9) -0.0385(5) 0.7944(7) 0.044(3) Uani 1 1 d . . .
H28A H 0.5193 -0.0729 0.8168 0.065 Uiso 1 1 calc R . .
H28B H 0.5847 -0.0189 0.8271 0.065 Uiso 1 1 calc R . .
H28C H 0.5455 -0.0461 0.7488 0.065 Uiso 1 1 calc R . .
C32 C 0.2317(8) 0.3665(4) 0.8160(5) 0.0237(19) Uani 1 1 d . . .
H32A H 0.2072 0.3308 0.8181 0.028 Uiso 1 1 calc RD . .
C33 C 0.2910(7) 0.4498(4) 0.8489(5) 0.0208(18) Uani 1 1 d . . .
H33A H 0.3145 0.4814 0.8768 0.025 Uiso 1 1 calc R . .
C34 C 0.2515(7) 0.3909(4) 0.7571(5) 0.0241(19) Uani 1 1 d . . .
H34A H 0.2418 0.3755 0.7104 0.029 Uiso 1 1 calc R . .
C35 C 0.3230(8) 0.4835(4) 0.7334(5) 0.026(2) Uani 1 1 d . . .
H35A H 0.3543 0.4639 0.7008 0.032 Uiso 1 1 calc R . .
H35B H 0.3731 0.5072 0.7654 0.032 Uiso 1 1 calc R . .
C36 C 0.2390(9) 0.5195(4) 0.6872(5) 0.030(2) Uani 1 1 d . . .
H36A H 0.2046 0.5366 0.7199 0.036 Uiso 1 1 calc R . .
H36B H 0.2682 0.5491 0.6653 0.036 Uiso 1 1 calc R . .
C37 C 0.1630(9) 0.4898(4) 0.6266(5) 0.032(2) Uani 1 1 d . . .
H37A H 0.1278 0.4629 0.6484 0.038 Uiso 1 1 calc R . .
H37B H 0.1972 0.4697 0.5962 0.038 Uiso 1 1 calc R . .
C38 C 0.0877(10) 0.5293(5) 0.5781(6) 0.041(3) Uani 1 1 d . . .
H38A H 0.0412 0.5087 0.5401 0.061 Uiso 1 1 calc R . .
H38B H 0.1220 0.5558 0.5560 0.061 Uiso 1 1 calc R . .
H38C H 0.0522 0.5485 0.6077 0.061 Uiso 1 1 calc R . .
C41 C 0.7011(8) 0.6093(4) 0.2794(6) 0.034(2) Uani 1 1 d . . .
H41A H 0.7060 0.6466 0.2683 0.041 Uiso 1 1 calc R . .
C42 C 0.6449(8) 0.5704(4) 0.2343(6) 0.031(2) Uani 1 1 d . . .
H42A H 0.6046 0.5758 0.1864 0.038 Uiso 1 1 calc R . .
C43 C 0.7221(7) 0.5311(4) 0.3402(5) 0.0213(19) Uani 1 1 d . . .
H43A H 0.7430 0.5050 0.3776 0.026 Uiso 1 1 calc R . .
C44 C 0.6143(8) 0.4680(4) 0.2446(5) 0.025(2) Uani 1 1 d . . .
H44A H 0.6351 0.4399 0.2819 0.038 Uiso 1 1 calc R . .
H44B H 0.6354 0.4578 0.2020 0.038 Uiso 1 1 calc R . .
H44C H 0.5428 0.4712 0.2308 0.038 Uiso 1 1 calc R . .
C45 C 0.8170(8) 0.6099(4) 0.4092(6) 0.030(2) Uani 1 1 d . . .
H45A H 0.8574 0.5816 0.4402 0.037 Uiso 1 1 calc R . .
H45B H 0.7778 0.6281 0.4376 0.037 Uiso 1 1 calc R . .
C46 C 0.8847(8) 0.6520(4) 0.3893(6) 0.034(2) Uani 1 1 d . . .
H46A H 0.8450 0.6836 0.3660 0.040 Uiso 1 1 calc R . .
H46B H 0.9144 0.6357 0.3534 0.040 Uiso 1 1 calc R . .
C47 C 0.9667(9) 0.6721(5) 0.4543(8) 0.047(3) Uani 1 1 d . . .
H47A H 1.0094 0.6411 0.4759 0.056 Uiso 1 1 calc R . .
H47B H 0.9377 0.6869 0.4915 0.056 Uiso 1 1 calc R . .
C48 C 1.0299(11) 0.7174(6) 0.4313(10) 0.063(4) Uani 1 1 d . . .
H48A H 1.0815 0.7294 0.4739 0.095 Uiso 1 1 calc R . .
H48B H 0.9879 0.7484 0.4107 0.095 Uiso 1 1 calc R . .
H48C H 1.0595 0.7027 0.3951 0.095 Uiso 1 1 calc R . .
C100 C 0.2457(9) 0.3955(5) 0.9474(6) 0.037(3) Uani 1 1 d . . .
H10A H 0.2663 0.4281 0.9770 0.056 Uiso 1 1 calc R . .
H10B H 0.2871 0.3647 0.9694 0.056 Uiso 1 1 calc R . .
H10C H 0.1773 0.3873 0.9445 0.056 Uiso 1 1 calc R . .
N1A N 0.0620(7) 0.2082(4) 0.7611(5) 0.033(2) Uani 0.555(13) 1 d P A 1
N1B N 0.0620(7) 0.2082(4) 0.7611(5) 0.033(2) Uani 0.445(13) 1 d P A 2
N2 N 0.3829(6) 0.1469(3) 0.7166(4) 0.0209(16) Uani 1 1 d . . .
N2A N -0.0987(10) 0.1875(6) 0.6926(7) 0.021(3) Uani 0.555(13) 1 d P A 1
N2B N -0.0841(13) 0.2320(6) 0.7426(9) 0.019(4) Uani 0.445(13) 1 d P A 2
N3 N 0.4308(7) 0.2324(3) 0.7214(5) 0.033(2) Uani 1 1 d . . .
N5 N 0.2883(6) 0.4427(3) 0.7791(4) 0.0195(15) Uani 1 1 d . . .
N6 N 0.2552(6) 0.4053(3) 0.8731(4) 0.0184(15) Uani 1 1 d . . .
N7 N 0.6595(6) 0.5214(3) 0.2735(4) 0.0218(16) Uani 1 1 d . . .
N8 N 0.7493(6) 0.5834(3) 0.3445(4) 0.0225(17) Uani 1 1 d . . .
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 Se12 124.88(4) . 3_445
Se3 Sn1 Se1 122.55(4) . .
Se12 Sn1 Se1 112.55(4) 3_445 .
Se3 Sn1 Se2 89.24(3) . .
Se12 Sn1 Se2 91.53(3) 3_445 .
Se1 Sn1 Se2 90.77(4) . .
Se3 Sn1 Se14 91.86(3) . 3_445
Se12 Sn1 Se14 88.08(3) 3_445 3_445
Se1 Sn1 Se14 88.39(4) . 3_445
Se2 Sn1 Se14 178.86(3) . 3_445
Se2 Sn2 Se7 119.40(4) . .
Se2 Sn2 Se5 127.37(4) . .
Se7 Sn2 Se5 113.10(4) . .
Se2 Sn2 Se3 89.41(3) . .
Se7 Sn2 Se3 94.42(4) . .
Se5 Sn2 Se3 90.22(3) . .
Se2 Sn2 Se4 92.31(3) . .
Se7 Sn2 Se4 87.21(4) . .
Se5 Sn2 Se4 86.47(3) . .
Se3 Sn2 Se4 176.67(3) . .
Se9 Sn3 Se6 123.97(4) . .
Se9 Sn3 Se7 123.06(4) . .
Se6 Sn3 Se7 112.79(4) . .
Se9 Sn3 Se4 95.68(4) . .
Se6 Sn3 Se4 89.21(3) . .
Se7 Sn3 Se4 88.90(4) . .
Se9 Sn3 Se8 89.22(4) . .
Se6 Sn3 Se8 87.62(3) . .
Se7 Sn3 Se8 88.85(4) . .
Se4 Sn3 Se8 175.07(3) . .
Se11 Sn4 Se6 125.06(4) . .
Se11 Sn4 Se5 119.22(3) . .
Se6 Sn4 Se5 115.14(4) . .
Se11 Sn4 Se10 90.50(3) . .
Se6 Sn4 Se10 92.02(3) . .
Se5 Sn4 Se10 95.37(3) . .
Se11 Sn4 Se4 89.01(3) . .
Se6 Sn4 Se4 86.96(3) . .
Se5 Sn4 Se4 86.25(3) . .
Se10 Sn4 Se4 178.34(3) . .
Se10 Sn5 Se12 118.74(3) . .
Se10 Sn5 Se13 127.08(4) . .
Se12 Sn5 Se13 114.09(4) . .
Se10 Sn5 Se11 89.83(3) . .
Se12 Sn5 Se11 89.73(3) . .
Se13 Sn5 Se11 87.49(3) . .
Se10 Sn5 Se14 94.24(3) . .
Se12 Sn5 Se14 89.01(3) . .
Se13 Sn5 Se14 89.42(3) . .
Se11 Sn5 Se14 175.85(3) . .
Se8 Sn6 Se13 119.82(4) 1_655 .
Se8 Sn6 Se1 120.22(3) 1_655 3
Se13 Sn6 Se1 118.51(3) . 3
Se8 Sn6 Se9 90.95(4) 1_655 1_655
Se13 Sn6 Se9 97.57(4) . 1_655
Se1 Sn6 Se9 93.55(3) 3 1_655
Se8 Sn6 Se14 88.26(3) 1_655 .
Se13 Sn6 Se14 85.00(3) . .
Se1 Sn6 Se14 84.70(3) 3 .
Se9 Sn6 Se14 177.37(3) 1_655 .
Sn6 Se1 Sn1 96.88(4) 3_445 .
Sn2 Se2 Sn1 90.54(4) . .
Sn1 Se3 Sn2 90.71(3) . .
Sn3 Se4 Sn2 86.76(3) . .
Sn3 Se4 Sn4 85.81(3) . .
Sn2 Se4 Sn4 86.54(3) . .
Sn4 Se5 Sn2 96.50(3) . .
Sn4 Se6 Sn3 94.52(3) . .
Sn2 Se7 Sn3 94.15(4) . .
Sn6 Se8 Sn3 89.53(3) 1_455 .
Sn3 Se9 Sn6 90.08(4) . 1_455
Sn5 Se10 Sn4 89.62(3) . .
Sn4 Se11 Sn5 90.04(3) . .
Sn1 Se12 Sn5 93.23(3) 3 .
Sn6 Se13 Sn5 95.49(3) . .
Sn5 Se14 Sn1 86.89(3) . 3
Sn5 Se14 Sn6 84.86(3) . .
Sn1 Se14 Sn6 85.37(3) 3 .
N2A C1A C2A 105.5(13) . .
N2A C1A H1AA 127.3 . .
C2A C1A H1AA 127.3 . .
N2B C1B H1BA 125.4 . .
N1A C2A C1A 108.2(11) . .
N1A C2A H2AA 125.9 . .
C1A C2A H2AA 125.9 . .
N2A C3A N1A 114.4(14) . .
N2A C3A H3AA 122.8 . .
N1A C3A H3AA 122.8 . .
N2B C3B H3BA 129.3 . .
N1A C4A H4AA 109.3 . .
N1A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
N1A C4A H4AC 109.6 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
H4BA C4B H4BB 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C6A C5A N2A 115.2(18) . .
C6A C5A H5AA 108.5 . .
N2A C5A H5AA 108.5 . .
C6A C5A H5AB 108.5 . .
N2A C5A H5AB 108.5 . .
H5AA C5A H5AB 107.5 . .
N2B C5B H5BA 107.1 . .
N2B C5B H5BB 107.1 . .
H5BA C5B H5BB 106.8 . .
C5A C6A C7A 111.9(13) . .
C5A C6A H6AA 109.2 . .
C7A C6A H6AA 109.2 . .
C5A C6A H6AB 109.2 . .
C7A C6A H6AB 109.2 . .
H6AA C6A H6AB 107.9 . .
C8A C7A C6A 100.8(15) . .
C8A C7A H7AA 111.6 . .
C6A C7A H7AA 111.6 . .
C8A C7A H7AB 111.6 . .
C6A C7A H7AB 111.6 . .
H7AA C7A H7AB 109.4 . .
H7BA C7B H7BB 109.7 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C22 C21 N2 107.7(8) . .
C22 C21 H21A 126.2 . .
N2 C21 H21A 126.2 . .
C21 C22 N3 106.5(8) . .
C21 C22 H22A 126.8 . .
N3 C22 H22A 126.8 . .
N3 C23 N2 107.2(8) . .
N3 C23 H23A 126.4 . .
N2 C23 H23A 126.4 . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C26 112.4(7) . .
N2 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
N2 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C25 C26 C27 110.1(7) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C28 C27 C26 110.7(8) . .
C28 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C32 N6 106.7(8) . .
C34 C32 H32A 126.7 . .
N6 C32 H32A 126.7 . .
N5 C33 N6 109.5(8) . .
N5 C33 H33A 125.2 . .
N6 C33 H33A 125.2 . .
C32 C34 N5 106.9(8) . .
C32 C34 H34A 126.5 . .
N5 C34 H34A 126.5 . .
N5 C35 C36 112.9(8) . .
N5 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
N5 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C37 C36 C35 115.5(8) . .
C37 C36 H36A 108.4 . .
C35 C36 H36A 108.4 . .
C37 C36 H36B 108.4 . .
C35 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
C36 C37 C38 112.3(9) . .
C36 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
C36 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
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 . .
C42 C41 N8 107.5(9) . .
C42 C41 H41A 126.3 . .
N8 C41 H41A 126.3 . .
C41 C42 N7 106.4(9) . .
C41 C42 H42A 126.8 . .
N7 C42 H42A 126.8 . .
N8 C43 N7 109.1(8) . .
N8 C43 H43A 125.4 . .
N7 C43 H43A 125.4 . .
N7 C44 H44A 109.5 . .
N7 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N7 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N8 C45 C46 112.9(9) . .
N8 C45 H45A 109.0 . .
C46 C45 H45A 109.0 . .
N8 C45 H45B 109.0 . .
C46 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 C47 113.7(10) . .
C45 C46 H46A 108.8 . .
C47 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
C47 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 111.4(11) . .
C46 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
C46 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N6 C100 H10A 109.5 . .
N6 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N6 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C4A N1A C2A 119(4) . .
C4A N1A C3A 130(4) . .
C2A N1A C3A 103.1(11) . .
C23 N2 C21 108.8(8) . .
C23 N2 C25 124.3(8) . .
C21 N2 C25 126.9(8) . .
C3A N2A C1A 108.6(15) . .
C3A N2A C5A 124.0(15) . .
C1A N2A C5A 127.4(16) . .
C3B N2B C1B 108.2(17) . .
C3B N2B C5B 122.5(15) . .
C1B N2B C5B 129.2(17) . .
C23 N3 C22 109.8(9) . .
C23 N3 C24 123.7(8) . .
C22 N3 C24 126.5(9) . .
C33 N5 C34 108.9(7) . .
C33 N5 C35 125.2(8) . .
C34 N5 C35 125.9(7) . .
C33 N6 C32 107.9(7) . .
C33 N6 C100 127.4(8) . .
C32 N6 C100 124.6(8) . .
C43 N7 C42 108.3(8) . .
C43 N7 C44 127.0(7) . .
C42 N7 C44 124.6(8) . .
C43 N8 C41 108.6(9) . .
C43 N8 C45 125.3(8) . .
C41 N8 C45 126.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se3 2.5206(10) .
Sn1 Se12 2.5625(10) 3_445
Sn1 Se1 2.5696(12) .
Sn1 Se2 2.7000(10) .
Sn1 Se14 2.7298(10) 3_445
Sn2 Se2 2.5205(10) .
Sn2 Se7 2.5620(12) .
Sn2 Se5 2.5803(11) .
Sn2 Se3 2.6925(10) .
Sn2 Se4 2.7822(10) .
Sn3 Se9 2.5304(11) .
Sn3 Se6 2.5606(10) .
Sn3 Se7 2.5741(10) .
Sn3 Se4 2.6927(13) .
Sn3 Se8 2.7125(13) .
Sn4 Se11 2.5044(13) .
Sn4 Se6 2.5434(11) .
Sn4 Se5 2.5591(10) .
Sn4 Se10 2.6787(10) .
Sn4 Se4 2.8118(10) .
Sn5 Se10 2.5296(13) .
Sn5 Se12 2.5629(10) .
Sn5 Se13 2.5724(11) .
Sn5 Se11 2.6842(10) .
Sn5 Se14 2.6869(10) .
Sn6 Se8 2.5028(10) 1_655
Sn6 Se13 2.5433(10) .
Sn6 Se1 2.5521(10) 3
Sn6 Se9 2.6626(13) 1_655
Sn6 Se14 2.9195(13) .
Se1 Sn6 2.5522(10) 3_445
Se8 Sn6 2.5028(10) 1_455
Se9 Sn6 2.6627(13) 1_455
Se12 Sn1 2.5625(10) 3
Se14 Sn1 2.7298(10) 3
C1A N2A 1.40(2) .
C1A C2A 1.50(2) .
C1A H1AA 0.9300 .
C1B N2B 1.43(3) .
C1B H1BA 0.9300 .
C2A N1A 1.377(14) .
C2A H2AA 0.9300 .
C3A N2A 1.28(2) .
C3A N1A 1.46(2) .
C3A H3AA 0.9300 .
C3B N2B 1.35(3) .
C3B H3BA 0.9300 .
C4A N1A 1.30(9) .
C4A H4AA 0.9600 .
C4A H4AB 0.9600 .
C4A H4AC 0.9600 .
C4B H4BA 0.9600 .
C4B H4BB 0.9600 .
C4B H4BC 0.9600 .
C5A C6A 1.31(3) .
C5A N2A 1.46(3) .
C5A H5AA 0.9700 .
C5A H5AB 0.9700 .
C5B N2B 1.52(3) .
C5B H5BA 0.9700 .
C5B H5BB 0.9700 .
C6A C7A 1.77(3) .
C6A H6AA 0.9700 .
C6A H6AB 0.9700 .
C7A C8A 1.56(3) .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7B H7BA 0.9700 .
C7B H7BB 0.9700 .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C21 C22 1.357(14) .
C21 N2 1.362(12) .
C21 H21A 0.9300 .
C22 N3 1.367(12) .
C22 H22A 0.9300 .
C23 N3 1.334(13) .
C23 N2 1.348(12) .
C23 H23A 0.9300 .
C24 N3 1.463(13) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N2 1.468(12) .
C25 C26 1.520(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.532(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.508(15) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C32 C34 1.352(13) .
C32 N6 1.392(12) .
C32 H32A 0.9300 .
C33 N5 1.317(11) .
C33 N6 1.317(12) .
C33 H33A 0.9300 .
C34 N5 1.368(12) .
C34 H34A 0.9300 .
C35 N5 1.474(11) .
C35 C36 1.520(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.504(14) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.519(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C41 C42 1.356(16) .
C41 N8 1.371(13) .
C41 H41A 0.9300 .
C42 N7 1.376(12) .
C42 H42A 0.9300 .
C43 N8 1.311(12) .
C43 N7 1.336(12) .
C43 H43A 0.9300 .
C44 N7 1.469(12) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N8 1.463(13) .
C45 C46 1.501(14) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.503(17) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.537(19) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C100 N6 1.461(12) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
