#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108722.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_7108722
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         'Se7 Sn3,2(C9 H17 N2)'
_chemical_formula_sum            'C18 H34 N4 Se7 Sn3'
_chemical_formula_weight         1215.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.539(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.538(4)
_cell_length_b                   13.961(2)
_cell_length_c                   19.434(4)
_cell_measurement_reflns_used    13845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0098
_cell_volume                     6637(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50421
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         15819
_exptl_absorpt_coefficient_mu    9.933
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         15171
_refine_ls_number_restraints     1923
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0443
_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)+(0.0541P)²+10.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                12041
_reflns_number_total             15171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37051d.txt
_cod_data_source_block           compound-4_JL7-48E
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.19433(2) 0.33341(3) 0.08713(3) 0.03317(13) Uani 1 1 d . . .
Sn2 Sn 0.07345(2) 0.48805(4) 0.02901(3) 0.03731(14) Uani 1 1 d U . .
Sn3 Sn 0.20682(2) 0.60078(3) 0.09372(3) 0.03308(13) Uani 1 1 d . . .
Sn4 Sn 0.27613(2) 0.82715(4) 0.14058(3) 0.03835(14) Uani 1 1 d . . .
Sn5 Sn 0.39426(2) 0.98763(4) 0.17810(3) 0.03725(14) Uani 1 1 d . . .
Sn6 Sn 0.26248(2) 1.10628(4) 0.13274(3) 0.04011(15) Uani 1 1 d . . .
Se1 Se 0.25376(4) 0.20128(6) 0.02320(5) 0.0447(2) Uani 1 1 d . . .
Se2 Se 0.19759(4) 0.22702(6) 0.19294(5) 0.0427(2) Uani 1 1 d . . .
Se3 Se 0.13783(3) 0.47478(5) 0.15247(4) 0.03244(17) Uani 1 1 d U . .
Se4 Se 0.26769(3) 0.45928(5) 0.06867(5) 0.03852(19) Uani 1 1 d . . .
Se5 Se 0.13031(3) 0.63460(6) -0.00078(5) 0.0425(2) Uani 1 1 d . . .
Se6 Se -0.01208(3) 0.50517(7) 0.09218(5) 0.0489(2) Uani 1 1 d . . .
Se7 Se 0.11425(3) 0.32673(6) -0.00492(4) 0.0423(2) Uani 1 1 d . . .
Se8 Se 0.22138(4) 0.69578(6) 0.20511(4) 0.04073(19) Uani 1 1 d . . .
Se9 Se 0.27699(4) 0.72368(6) 0.03574(5) 0.0463(2) Uani 1 1 d . . .
Se10 Se 0.33771(3) 0.97510(6) 0.06441(4) 0.04101(19) Uani 1 1 d . . .
Se11 Se 0.35680(3) 0.83476(6) 0.23160(4) 0.0428(2) Uani 1 1 d . . .
Se12 Se 0.20482(3) 0.95784(6) 0.15131(5) 0.0420(2) Uani 1 1 d . . .
Se13 Se 0.49249(4) 1.00122(8) 0.18943(7) 0.0655(3) Uani 1 1 d . . .
Se14 Se 0.34082(3) 1.12791(6) 0.22562(4) 0.0429(2) Uani 1 1 d . . .
N1A N 0.1955(5) 0.4507(8) -0.1492(6) 0.061(2) Uani 0.678(7) 1 d PDU A 1
N2A N 0.2802(5) 0.4749(9) -0.1136(7) 0.067(2) Uani 0.678(7) 1 d PDU A 1
C1A C 0.2170(7) 0.3654(11) -0.1318(9) 0.063(3) Uani 0.678(7) 1 d PDU A 1
H1A H 0.1990 0.3068 -0.1345 0.076 Uiso 0.678(7) 1 calc PR A 1
C2A C 0.2701(7) 0.3804(10) -0.1094(9) 0.067(3) Uani 0.678(7) 1 d PDU A 1
H2A H 0.2951 0.3336 -0.0938 0.081 Uiso 0.678(7) 1 calc PR A 1
C3A C 0.2341(5) 0.5183(9) -0.1380(8) 0.061(2) Uani 0.678(7) 1 d PDU A 1
C4A C 0.1410(6) 0.4645(13) -0.1773(13) 0.068(4) Uani 0.678(7) 1 d PDU A 1
H4A H 0.1319 0.4164 -0.2116 0.102 Uiso 0.678(7) 1 calc PR A 1
H4B H 0.1376 0.5268 -0.1981 0.102 Uiso 0.678(7) 1 calc PR A 1
H4C H 0.1166 0.4597 -0.1412 0.102 Uiso 0.678(7) 1 calc PR A 1
C5A C 0.2274(7) 0.6262(9) -0.1506(9) 0.058(3) Uani 0.678(7) 1 d PDU A 1
H5A H 0.2614 0.6580 -0.1377 0.086 Uiso 0.678(7) 1 calc PR A 1
H5B H 0.1995 0.6507 -0.1234 0.086 Uiso 0.678(7) 1 calc PR A 1
H5C H 0.2171 0.6375 -0.1986 0.086 Uiso 0.678(7) 1 calc PR A 1
C6A C 0.3296(7) 0.5261(12) -0.0950(13) 0.083(3) Uani 0.678(7) 1 d PDU A 1
H6A H 0.3254 0.5647 -0.0543 0.099 Uiso 0.678(7) 1 calc PR A 1
H6B H 0.3381 0.5683 -0.1323 0.099 Uiso 0.678(7) 1 calc PR A 1
C7A C 0.3757(6) 0.4538(13) -0.0805(12) 0.103(3) Uani 0.678(7) 1 d PDU A 1
H7A H 0.3810 0.4157 -0.1212 0.124 Uiso 0.678(7) 1 calc PR A 1
H7B H 0.3680 0.4113 -0.0430 0.124 Uiso 0.678(7) 1 calc PR A 1
C8A C 0.4262(8) 0.5162(16) -0.0605(14) 0.118(4) Uani 0.678(7) 1 d PDU A 1
H8A H 0.4200 0.5809 -0.0774 0.142 Uiso 0.678(7) 1 calc PR A 1
H8B H 0.4328 0.5187 -0.0107 0.142 Uiso 0.678(7) 1 calc PR A 1
C9A C 0.4755(7) 0.4733(19) -0.0920(16) 0.140(7) Uani 0.678(7) 1 d PDU A 1
H9A H 0.5073 0.5109 -0.0786 0.209 Uiso 0.678(7) 1 calc PR A 1
H9B H 0.4692 0.4732 -0.1413 0.209 Uiso 0.678(7) 1 calc PR A 1
H9C H 0.4810 0.4088 -0.0758 0.209 Uiso 0.678(7) 1 calc PR A 1
N1B N 0.1948(10) 0.5169(18) -0.1561(14) 0.061(2) Uani 0.322(7) 1 d PDU A 2
N2B N 0.2812(11) 0.5251(18) -0.1197(16) 0.067(2) Uani 0.322(7) 1 d PDU A 2
C1B C 0.2076(16) 0.610(2) -0.159(2) 0.063(3) Uani 0.322(7) 1 d PDU A 2
H1B H 0.1848 0.6608 -0.1724 0.076 Uiso 0.322(7) 1 calc PR A 2
C2B C 0.2625(15) 0.613(2) -0.1365(18) 0.067(3) Uani 0.322(7) 1 d PDU A 2
H2B H 0.2836 0.6684 -0.1336 0.081 Uiso 0.322(7) 1 calc PR A 2
C3B C 0.2391(10) 0.4662(17) -0.1345(17) 0.061(2) Uani 0.322(7) 1 d PDU A 2
C4B C 0.1385(11) 0.497(3) -0.173(3) 0.068(4) Uani 0.322(7) 1 d PDU A 2
H4D H 0.1325 0.4290 -0.1708 0.102 Uiso 0.322(7) 1 calc PR A 2
H4E H 0.1278 0.5199 -0.2183 0.102 Uiso 0.322(7) 1 calc PR A 2
H4F H 0.1171 0.5282 -0.1400 0.102 Uiso 0.322(7) 1 calc PR A 2
C5B C 0.2411(15) 0.3578(17) -0.124(2) 0.058(3) Uani 0.322(7) 1 d PDU A 2
H5D H 0.2772 0.3393 -0.1060 0.086 Uiso 0.322(7) 1 calc PR A 2
H5E H 0.2319 0.3260 -0.1668 0.086 Uiso 0.322(7) 1 calc PR A 2
H5F H 0.2154 0.3399 -0.0912 0.086 Uiso 0.322(7) 1 calc PR A 2
C6B C 0.3364(17) 0.493(3) -0.104(3) 0.083(3) Uani 0.322(7) 1 d PDU A 2
H6C H 0.3527 0.4751 -0.1456 0.099 Uiso 0.322(7) 1 calc PR A 2
H6D H 0.3365 0.4369 -0.0739 0.099 Uiso 0.322(7) 1 calc PR A 2
C7B C 0.3692(13) 0.574(3) -0.067(2) 0.103(3) Uani 0.322(7) 1 d PDU A 2
H7C H 0.3539 0.5861 -0.0232 0.124 Uiso 0.322(7) 1 calc PR A 2
H7D H 0.3638 0.6315 -0.0947 0.124 Uiso 0.322(7) 1 calc PR A 2
C8B C 0.4312(15) 0.558(4) -0.053(2) 0.118(4) Uani 0.322(7) 1 d PDU A 2
H8C H 0.4492 0.6174 -0.0384 0.142 Uiso 0.322(7) 1 calc PR A 2
H8D H 0.4382 0.5113 -0.0159 0.142 Uiso 0.322(7) 1 calc PR A 2
C9B C 0.4532(18) 0.521(4) -0.120(3) 0.123(9) Uani 0.322(7) 1 d PDU A 2
H9D H 0.4922 0.5156 -0.1134 0.185 Uiso 0.322(7) 1 calc PR A 2
H9E H 0.4433 0.5651 -0.1564 0.185 Uiso 0.322(7) 1 calc PR A 2
H9F H 0.4376 0.4594 -0.1308 0.185 Uiso 0.322(7) 1 calc PR A 2
N3A N 0.5043(6) 0.2405(12) -0.1321(8) 0.069(2) Uani 0.552(7) 1 d PDU B 1
N4A N 0.4886(5) 0.1745(12) -0.0357(8) 0.070(2) Uani 0.552(7) 1 d PDU B 1
C10A C 0.5526(6) 0.2495(16) -0.0972(9) 0.072(3) Uani 0.552(7) 1 d PDU B 1
H10A H 0.5847 0.2778 -0.1097 0.086 Uiso 0.552(7) 1 calc PR B 1
C11A C 0.5404(7) 0.2014(16) -0.0327(12) 0.074(3) Uani 0.552(7) 1 d PDU B 1
H11A H 0.5657 0.1914 0.0049 0.089 Uiso 0.552(7) 1 calc PR B 1
C12A C 0.4664(8) 0.1984(15) -0.0965(8) 0.069(2) Uani 0.552(7) 1 d PDU B 1
C13A C 0.5011(10) 0.276(2) -0.2023(9) 0.088(4) Uani 0.552(7) 1 d PDU B 1
H13A H 0.5316 0.3173 -0.2081 0.132 Uiso 0.552(7) 1 calc PR B 1
H13B H 0.4676 0.3103 -0.2118 0.132 Uiso 0.552(7) 1 calc PR B 1
H13C H 0.5022 0.2225 -0.2335 0.132 Uiso 0.552(7) 1 calc PR B 1
C14A C 0.4072(10) 0.182(2) -0.1290(13) 0.073(4) Uani 0.552(7) 1 d PU B 1
H14A H 0.3858 0.1524 -0.0958 0.109 Uiso 0.552(7) 1 calc PR B 1
H14B H 0.4080 0.1421 -0.1689 0.109 Uiso 0.552(7) 1 calc PR B 1
H14C H 0.3912 0.2431 -0.1424 0.109 Uiso 0.552(7) 1 calc PR B 1
C15A C 0.4503(8) 0.1396(15) 0.0102(7) 0.082(3) Uani 0.552(7) 1 d PDU B 1
H15A H 0.4553 0.0721 0.0205 0.098 Uiso 0.552(7) 1 calc PR B 1
H15B H 0.4127 0.1517 -0.0068 0.098 Uiso 0.552(7) 1 calc PR B 1
C16A C 0.4698(8) 0.2063(16) 0.0738(11) 0.088(3) Uani 0.552(7) 1 d PDU B 1
H16A H 0.4755 0.1715 0.1169 0.105 Uiso 0.552(7) 1 calc PR B 1
H16B H 0.5018 0.2442 0.0657 0.105 Uiso 0.552(7) 1 calc PR B 1
C17A C 0.4169(9) 0.2646(17) 0.0680(12) 0.089(3) Uani 0.552(7) 1 d PDU B 1
H17A H 0.4137 0.2942 0.0227 0.107 Uiso 0.552(7) 1 calc PR B 1
H17B H 0.3867 0.2197 0.0692 0.107 Uiso 0.552(7) 1 calc PR B 1
C18A C 0.4082(13) 0.343(2) 0.1209(16) 0.086(5) Uani 0.552(7) 1 d PDU B 1
H18A H 0.3741 0.3746 0.1091 0.129 Uiso 0.552(7) 1 calc PR B 1
H18B H 0.4375 0.3886 0.1210 0.129 Uiso 0.552(7) 1 calc PR B 1
H18C H 0.4078 0.3149 0.1660 0.129 Uiso 0.552(7) 1 calc PR B 1
N3B N 0.4661(8) 0.2277(15) -0.1450(9) 0.069(2) Uani 0.448(7) 1 d PDU B 2
N4B N 0.4565(7) 0.1675(15) -0.0483(9) 0.070(2) Uani 0.448(7) 1 d PDU B 2
C10B C 0.4146(10) 0.198(2) -0.1471(15) 0.072(3) Uani 0.448(7) 1 d PDU B 2
H10B H 0.3883 0.2038 -0.1840 0.086 Uiso 0.448(7) 1 calc PR B 2
C11B C 0.4077(8) 0.156(2) -0.0817(13) 0.074(3) Uani 0.448(7) 1 d PDU B 2
H11B H 0.3767 0.1274 -0.0662 0.089 Uiso 0.448(7) 1 calc PR B 2
C12B C 0.4928(9) 0.2089(19) -0.0840(9) 0.069(2) Uani 0.448(7) 1 d PDU B 2
C13B C 0.4820(12) 0.262(3) -0.2110(13) 0.088(4) Uani 0.448(7) 1 d PDU B 2
H13D H 0.4507 0.2626 -0.2439 0.132 Uiso 0.448(7) 1 calc PR B 2
H13E H 0.5095 0.2207 -0.2270 0.132 Uiso 0.448(7) 1 calc PR B 2
H13F H 0.4963 0.3259 -0.2056 0.132 Uiso 0.448(7) 1 calc PR B 2
C14B C 0.5511(11) 0.230(2) -0.0696(15) 0.073(4) Uani 0.448(7) 1 d PU B 2
H14D H 0.5622 0.2135 -0.0225 0.109 Uiso 0.448(7) 1 calc PR B 2
H14E H 0.5576 0.2965 -0.0770 0.109 Uiso 0.448(7) 1 calc PR B 2
H14F H 0.5719 0.1923 -0.0998 0.109 Uiso 0.448(7) 1 calc PR B 2
C15B C 0.4766(10) 0.1450(19) 0.0212(9) 0.082(3) Uani 0.448(7) 1 d PDU B 2
H15C H 0.5108 0.1764 0.0359 0.098 Uiso 0.448(7) 1 calc PR B 2
H15D H 0.4785 0.0769 0.0309 0.098 Uiso 0.448(7) 1 calc PR B 2
C16B C 0.4243(10) 0.1962(19) 0.0475(15) 0.088(3) Uani 0.448(7) 1 d PDU B 2
H16C H 0.4008 0.2224 0.0096 0.105 Uiso 0.448(7) 1 calc PR B 2
H16D H 0.4033 0.1533 0.0745 0.105 Uiso 0.448(7) 1 calc PR B 2
C17B C 0.4523(12) 0.2750(19) 0.0921(15) 0.089(3) Uani 0.448(7) 1 d PDU B 2
H17C H 0.4743 0.3110 0.0618 0.107 Uiso 0.448(7) 1 calc PR B 2
H17D H 0.4778 0.2426 0.1249 0.107 Uiso 0.448(7) 1 calc PR B 2
C18B C 0.4229(15) 0.349(3) 0.134(2) 0.086(5) Uani 0.448(7) 1 d PDU B 2
H18D H 0.4494 0.3871 0.1607 0.129 Uiso 0.448(7) 1 calc PR B 2
H18E H 0.3995 0.3175 0.1636 0.129 Uiso 0.448(7) 1 calc PR B 2
H18F H 0.4014 0.3906 0.1026 0.129 Uiso 0.448(7) 1 calc PR B 2
N5A N 0.3220(7) 0.9901(12) -0.2182(9) 0.066(2) Uani 0.518(8) 1 d PDU C 1
N6A N 0.2628(7) 0.9977(12) -0.1396(8) 0.071(2) Uani 0.518(8) 1 d PDU C 1
C19A C 0.2929(9) 1.0678(14) -0.2384(10) 0.068(3) Uani 0.518(8) 1 d PDU C 1
H19A H 0.2967 1.1084 -0.2756 0.081 Uiso 0.518(8) 1 calc PR C 1
C20A C 0.2517(10) 1.0713(15) -0.1829(11) 0.070(3) Uani 0.518(8) 1 d PDU C 1
H20A H 0.2241 1.1164 -0.1798 0.084 Uiso 0.518(8) 1 calc PR C 1
C21A C 0.3051(8) 0.9492(14) -0.1616(10) 0.068(2) Uani 0.518(8) 1 d PDU C 1
C22A C 0.3640(13) 0.970(2) -0.2620(15) 0.076(4) Uani 0.518(8) 1 d PDU C 1
H22A H 0.3845 0.9154 -0.2449 0.114 Uiso 0.518(8) 1 calc PR C 1
H22B H 0.3879 1.0245 -0.2631 0.114 Uiso 0.518(8) 1 calc PR C 1
H22C H 0.3481 0.9571 -0.3078 0.114 Uiso 0.518(8) 1 calc PR C 1
C23A C 0.3314(12) 0.8588(16) -0.1295(12) 0.072(4) Uani 0.518(8) 1 d PDU C 1
H23A H 0.3129 0.8408 -0.0898 0.108 Uiso 0.518(8) 1 calc PR C 1
H23B H 0.3692 0.8710 -0.1159 0.108 Uiso 0.518(8) 1 calc PR C 1
H23C H 0.3286 0.8078 -0.1628 0.108 Uiso 0.518(8) 1 calc PR C 1
C24A C 0.2310(10) 0.972(3) -0.0842(13) 0.081(3) Uani 0.518(8) 1 d PDU C 1
H24A H 0.2229 1.0291 -0.0584 0.097 Uiso 0.518(8) 1 calc PR C 1
H24B H 0.2519 0.9289 -0.0532 0.097 Uiso 0.518(8) 1 calc PR C 1
C25A C 0.1774(10) 0.923(2) -0.1108(15) 0.096(3) Uani 0.518(8) 1 d PDU C 1
H25A H 0.1834 0.8579 -0.1248 0.115 Uiso 0.518(8) 1 calc PR C 1
H25B H 0.1592 0.9585 -0.1491 0.115 Uiso 0.518(8) 1 calc PR C 1
C26A C 0.1448(14) 0.928(2) -0.0461(15) 0.109(4) Uani 0.518(8) 1 d PDU C 1
H26A H 0.1177 0.8776 -0.0440 0.131 Uiso 0.518(8) 1 calc PR C 1
H26B H 0.1675 0.9324 -0.0031 0.131 Uiso 0.518(8) 1 calc PR C 1
C27A C 0.1207(16) 1.025(2) -0.0717(19) 0.127(6) Uani 0.518(8) 1 d PDU C 1
H27A H 0.0949 1.0470 -0.0407 0.190 Uiso 0.518(8) 1 calc PR C 1
H27B H 0.1027 1.0171 -0.1170 0.190 Uiso 0.518(8) 1 calc PR C 1
H27C H 0.1496 1.0710 -0.0734 0.190 Uiso 0.518(8) 1 calc PR C 1
N5B N 0.3433(7) 0.9427(13) -0.2082(9) 0.066(2) Uani 0.482(8) 1 d PDU C 2
N6B N 0.2872(8) 0.9465(14) -0.1246(10) 0.071(2) Uani 0.482(8) 1 d PDU C 2
C19B C 0.3591(10) 0.8759(15) -0.1608(11) 0.068(3) Uani 0.482(8) 1 d PDU C 2
H19B H 0.3891 0.8354 -0.1626 0.081 Uiso 0.482(8) 1 calc PR C 2
C20B C 0.3244(11) 0.8775(18) -0.1104(14) 0.070(3) Uani 0.482(8) 1 d PDU C 2
H20B H 0.3260 0.8374 -0.0722 0.084 Uiso 0.482(8) 1 calc PR C 2
C21B C 0.2996(9) 0.9831(16) -0.1835(13) 0.068(2) Uani 0.482(8) 1 d PDU C 2
C22B C 0.3652(15) 0.944(2) -0.2739(13) 0.076(4) Uani 0.482(8) 1 d PDU C 2
H22D H 0.3495 0.9956 -0.3010 0.114 Uiso 0.482(8) 1 calc PR C 2
H22E H 0.3566 0.8841 -0.2973 0.114 Uiso 0.482(8) 1 calc PR C 2
H22F H 0.4041 0.9513 -0.2679 0.114 Uiso 0.482(8) 1 calc PR C 2
C23B C 0.2704(11) 1.0704(17) -0.2166(14) 0.072(4) Uani 0.482(8) 1 d PDU C 2
H23D H 0.2855 1.0848 -0.2596 0.108 Uiso 0.482(8) 1 calc PR C 2
H23E H 0.2754 1.1243 -0.1862 0.108 Uiso 0.482(8) 1 calc PR C 2
H23F H 0.2321 1.0568 -0.2250 0.108 Uiso 0.482(8) 1 calc PR C 2
C24B C 0.2432(11) 0.966(3) -0.0831(16) 0.081(3) Uani 0.482(8) 1 d PDU C 2
H24C H 0.2329 1.0331 -0.0888 0.097 Uiso 0.482(8) 1 calc PR C 2
H24D H 0.2556 0.9566 -0.0350 0.097 Uiso 0.482(8) 1 calc PR C 2
C25B C 0.1927(10) 0.903(3) -0.1009(18) 0.096(3) Uani 0.482(8) 1 d PDU C 2
H25C H 0.2050 0.8377 -0.0953 0.115 Uiso 0.482(8) 1 calc PR C 2
H25D H 0.1831 0.9124 -0.1499 0.115 Uiso 0.482(8) 1 calc PR C 2
C26B C 0.1385(13) 0.910(2) -0.0659(18) 0.109(4) Uani 0.482(8) 1 d PDU C 2
H26C H 0.1407 0.8596 -0.0311 0.131 Uiso 0.482(8) 1 calc PR C 2
H26D H 0.1104 0.8894 -0.1008 0.131 Uiso 0.482(8) 1 calc PR C 2
C27B C 0.1140(17) 0.997(2) -0.031(2) 0.127(6) Uani 0.482(8) 1 d PDU C 2
H27D H 0.0793 0.9801 -0.0146 0.190 Uiso 0.482(8) 1 calc PR C 2
H27E H 0.1092 1.0488 -0.0631 0.190 Uiso 0.482(8) 1 calc PR C 2
H27F H 0.1384 1.0169 0.0079 0.190 Uiso 0.482(8) 1 calc PR C 2
N7A N -0.0101(8) 0.2685(19) 0.3282(10) 0.107(3) Uani 0.515(9) 1 d PDU D 1
N8A N 0.0149(9) 0.266(2) 0.2206(9) 0.109(3) Uani 0.515(9) 1 d PDU D 1
C28A C 0.0480(7) 0.272(2) 0.3349(10) 0.113(4) Uani 0.515(9) 1 d PDU D 1
H28A H 0.0709 0.2740 0.3754 0.136 Uiso 0.515(9) 1 calc PR D 1
C29A C 0.0629(8) 0.272(2) 0.2677(14) 0.113(3) Uani 0.515(9) 1 d PDU D 1
H29A H 0.0986 0.2757 0.2550 0.136 Uiso 0.515(9) 1 calc PR D 1
C30A C -0.0309(7) 0.253(2) 0.2593(10) 0.109(3) Uani 0.515(9) 1 d PDU D 1
C31A C -0.0327(11) 0.282(2) 0.3933(13) 0.119(6) Uani 0.515(9) 1 d PDU D 1
H31A H -0.0717 0.2757 0.3874 0.179 Uiso 0.515(9) 1 calc PR D 1
H31B H -0.0234 0.3450 0.4106 0.179 Uiso 0.515(9) 1 calc PR D 1
H31C H -0.0180 0.2349 0.4255 0.179 Uiso 0.515(9) 1 calc PR D 1
C32A C -0.0852(10) 0.223(3) 0.2218(17) 0.127(5) Uani 0.515(9) 1 d PDU D 1
H32A H -0.0806 0.2148 0.1735 0.191 Uiso 0.515(9) 1 calc PR D 1
H32B H -0.1122 0.2710 0.2277 0.191 Uiso 0.515(9) 1 calc PR D 1
H32C H -0.0968 0.1631 0.2405 0.191 Uiso 0.515(9) 1 calc PR D 1
C33A C 0.022(2) 0.247(3) 0.1496(16) 0.119(3) Uani 0.515(9) 1 d PDU D 1
H33A H 0.0589 0.2652 0.1423 0.143 Uiso 0.515(9) 1 calc PR D 1
H33B H -0.0018 0.2926 0.1235 0.143 Uiso 0.515(9) 1 calc PR D 1
C34A C 0.0120(14) 0.1502(18) 0.1136(18) 0.134(4) Uani 0.515(9) 1 d PDU D 1
H34A H -0.0257 0.1290 0.1129 0.160 Uiso 0.515(9) 1 calc PR D 1
H34B H 0.0243 0.1489 0.0675 0.160 Uiso 0.515(9) 1 calc PR D 1
C35A C 0.0501(15) 0.096(2) 0.1663(16) 0.143(4) Uani 0.515(9) 1 d PDU D 1
H35A H 0.0377 0.1028 0.2122 0.171 Uiso 0.515(9) 1 calc PR D 1
H35B H 0.0869 0.1209 0.1666 0.171 Uiso 0.515(9) 1 calc PR D 1
C36A C 0.0497(17) -0.0114(19) 0.146(2) 0.161(6) Uani 0.515(9) 1 d PDU D 1
H36A H 0.0734 -0.0466 0.1783 0.242 Uiso 0.515(9) 1 calc PR D 1
H36B H 0.0622 -0.0181 0.1005 0.242 Uiso 0.515(9) 1 calc PR D 1
H36C H 0.0132 -0.0361 0.1458 0.242 Uiso 0.515(9) 1 calc PR D 1
N7B N -0.0394(8) 0.262(2) 0.3021(11) 0.107(3) Uani 0.485(9) 1 d PDU D 2
N8B N -0.0071(10) 0.264(2) 0.2047(12) 0.109(3) Uani 0.485(9) 1 d PDU D 2
C28B C -0.0825(9) 0.277(3) 0.2495(13) 0.113(4) Uani 0.485(9) 1 d PDU D 2
H28B H -0.1187 0.2899 0.2573 0.136 Uiso 0.485(9) 1 calc PR D 2
C29B C -0.0647(11) 0.269(3) 0.1915(19) 0.113(3) Uani 0.485(9) 1 d PDU D 2
H29B H -0.0847 0.2681 0.1488 0.136 Uiso 0.485(9) 1 calc PR D 2
C30B C 0.0120(8) 0.268(2) 0.2750(12) 0.109(3) Uani 0.485(9) 1 d PDU D 2
C31B C -0.0589(13) 0.242(3) 0.3678(12) 0.119(6) Uani 0.485(9) 1 d PDU D 2
H31D H -0.0285 0.2361 0.4017 0.179 Uiso 0.485(9) 1 calc PR D 2
H31E H -0.0793 0.1834 0.3652 0.179 Uiso 0.485(9) 1 calc PR D 2
H31F H -0.0822 0.2934 0.3806 0.179 Uiso 0.485(9) 1 calc PR D 2
C32B C 0.0689(10) 0.297(3) 0.3038(19) 0.127(5) Uani 0.485(9) 1 d PDU D 2
H32D H 0.0703 0.2987 0.3533 0.191 Uiso 0.485(9) 1 calc PR D 2
H32E H 0.0775 0.3595 0.2868 0.191 Uiso 0.485(9) 1 calc PR D 2
H32F H 0.0950 0.2515 0.2895 0.191 Uiso 0.485(9) 1 calc PR D 2
C33B C 0.030(2) 0.261(3) 0.151(2) 0.119(3) Uani 0.485(9) 1 d PDU D 2
H33C H 0.0644 0.2875 0.1689 0.143 Uiso 0.485(9) 1 calc PR D 2
H33D H 0.0151 0.3019 0.1137 0.143 Uiso 0.485(9) 1 calc PR D 2
C34B C 0.0390(16) 0.1606(19) 0.1226(19) 0.134(4) Uani 0.485(9) 1 d PDU D 2
H34C H 0.0234 0.1693 0.0756 0.160 Uiso 0.485(9) 1 calc PR D 2
H34D H 0.0781 0.1637 0.1188 0.160 Uiso 0.485(9) 1 calc PR D 2
C35B C 0.0322(18) 0.0525(19) 0.1293(17) 0.143(4) Uani 0.485(9) 1 d PDU D 2
H35C H 0.0668 0.0207 0.1242 0.171 Uiso 0.485(9) 1 calc PR D 2
H35D H 0.0057 0.0293 0.0934 0.171 Uiso 0.485(9) 1 calc PR D 2
C36B C 0.0123(19) 0.030(3) 0.2012(19) 0.161(6) Uani 0.485(9) 1 d PDU D 2
H36F H 0.0140 -0.0375 0.2093 0.242 Uiso 0.485(9) 1 calc PR D 2
H36G H -0.0247 0.0518 0.2029 0.242 Uiso 0.485(9) 1 calc PR D 2
H36D H 0.0353 0.0627 0.2361 0.242 Uiso 0.485(9) 1 calc PR D 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
Se2 Sn1 Se7 121.39(4) . .
Se2 Sn1 Se4 122.59(4) . .
Se7 Sn1 Se4 115.95(4) . .
Se2 Sn1 Se1 89.40(3) . .
Se7 Sn1 Se1 93.79(3) . .
Se4 Sn1 Se1 89.61(3) . .
Se2 Sn1 Se3 91.74(3) . .
Se7 Sn1 Se3 87.82(3) . .
Se4 Sn1 Se3 87.60(3) . .
Se1 Sn1 Se3 177.18(3) . .
Se6 Sn2 Se5 121.43(4) . .
Se6 Sn2 Se7 124.26(4) . .
Se5 Sn2 Se7 114.23(4) . .
Se6 Sn2 Se6 89.61(4) . 3_565
Se5 Sn2 Se6 92.92(3) . 3_565
Se7 Sn2 Se6 90.49(3) . 3_565
Se6 Sn2 Se3 91.39(3) . .
Se5 Sn2 Se3 88.04(3) . .
Se7 Sn2 Se3 87.52(3) . .
Se6 Sn2 Se3 178.00(3) 3_565 .
Se8 Sn3 Se4 121.52(4) . .
Se8 Sn3 Se5 124.06(4) . .
Se4 Sn3 Se5 114.41(4) . .
Se8 Sn3 Se9 88.44(3) . .
Se4 Sn3 Se9 90.57(3) . .
Se5 Sn3 Se9 92.21(3) . .
Se8 Sn3 Se3 91.71(3) . .
Se4 Sn3 Se3 88.44(3) . .
Se5 Sn3 Se3 88.59(3) . .
Se9 Sn3 Se3 178.92(3) . .
Se9 Sn4 Se12 122.06(4) . .
Se9 Sn4 Se11 122.23(4) . .
Se12 Sn4 Se11 114.44(4) . .
Se9 Sn4 Se8 91.32(3) . .
Se12 Sn4 Se8 94.58(3) . .
Se11 Sn4 Se8 95.47(3) . .
Se9 Sn4 Se10 87.64(3) . .
Se12 Sn4 Se10 85.62(3) . .
Se11 Sn4 Se10 85.43(3) . .
Se8 Sn4 Se10 178.88(3) . .
Se13 Sn5 Se10 124.24(4) . .
Se13 Sn5 Se14 116.25(4) . .
Se10 Sn5 Se14 96.13(3) . .
Se13 Sn5 Se11 114.49(4) . .
Se10 Sn5 Se11 96.14(3) . .
Se14 Sn5 Se11 106.15(4) . .
Se1 Sn6 Se14 123.27(4) 1_565 .
Se1 Sn6 Se12 122.66(4) 1_565 .
Se14 Sn6 Se12 113.06(4) . .
Se1 Sn6 Se2 91.40(3) 1_565 1_565
Se14 Sn6 Se2 93.31(3) . 1_565
Se12 Sn6 Se2 95.44(3) . 1_565
Se1 Sn6 Se10 87.77(3) 1_565 .
Se14 Sn6 Se10 85.96(3) . .
Se12 Sn6 Se10 86.21(3) . .
Se2 Sn6 Se10 178.35(3) 1_565 .
Sn6 Se1 Sn1 89.06(3) 1_545 .
Sn1 Se2 Sn6 89.78(3) . 1_545
Sn3 Se3 Sn2 85.72(3) . .
Sn3 Se3 Sn1 85.35(3) . .
Sn2 Se3 Sn1 85.56(3) . .
Sn3 Se4 Sn1 94.36(3) . .
Sn3 Se5 Sn2 94.12(3) . .
Sn2 Se6 Sn2 90.39(4) . 3_565
Sn1 Se7 Sn2 94.71(3) . .
Sn3 Se8 Sn4 90.03(3) . .
Sn4 Se9 Sn3 88.88(3) . .
Sn5 Se10 Sn6 83.36(3) . .
Sn5 Se10 Sn4 83.09(3) . .
Sn6 Se10 Sn4 81.40(3) . .
Sn4 Se11 Sn5 92.11(3) . .
Sn4 Se12 Sn6 100.25(3) . .
Sn6 Se14 Sn5 91.89(3) . .
C1A N1A C3A 109.0(13) . .
C1A N1A C4A 124.2(14) . .
C3A N1A C4A 126.8(13) . .
C3A N2A C2A 108.1(13) . .
C3A N2A C6A 122.7(12) . .
C2A N2A C6A 129.3(14) . .
N1A C1A C2A 107.1(14) . .
N1A C1A H1A 126.4 . .
C2A C1A H1A 126.4 . .
N2A C2A C1A 108.0(14) . .
N2A C2A H2A 126.0 . .
C1A C2A H2A 126.0 . .
N2A C3A N1A 107.8(12) . .
N2A C3A C5A 125.3(11) . .
N1A C3A C5A 126.9(12) . .
C3A C5A H5A 109.5 . .
C3A C5A H5B 109.5 . .
H5A C5A H5B 109.5 . .
C3A C5A H5C 109.5 . .
H5A C5A H5C 109.5 . .
H5B C5A H5C 109.5 . .
N2A C6A C7A 108.5(13) . .
N2A C6A H6A 110.0 . .
C7A C6A H6A 110.0 . .
N2A C6A H6B 110.0 . .
C7A C6A H6B 110.0 . .
H6A C6A H6B 108.4 . .
C6A C7A C8A 104.0(16) . .
C6A C7A H7A 111.0 . .
C8A C7A H7A 111.0 . .
C6A C7A H7B 111.0 . .
C8A C7A H7B 111.0 . .
H7A C7A H7B 109.0 . .
C9A C8A C7A 109.0(11) . .
C9A C8A H8A 109.9 . .
C7A C8A H8A 109.9 . .
C9A C8A H8B 109.9 . .
C7A C8A H8B 109.9 . .
H8A C8A H8B 108.3 . .
C8A C9A H9A 109.5 . .
C8A C9A H9B 109.5 . .
H9A C9A H9B 109.5 . .
C8A C9A H9C 109.5 . .
H9A C9A H9C 109.5 . .
H9B C9A H9C 109.5 . .
C3B N1B C1B 110(3) . .
C3B N1B C4B 136(3) . .
C1B N1B C4B 114(3) . .
C3B N2B C2B 106(3) . .
C3B N2B C6B 124(3) . .
C2B N2B C6B 130(3) . .
N1B C1B C2B 104(3) . .
N1B C1B H1B 127.9 . .
C2B C1B H1B 127.9 . .
N2B C2B C1B 111(3) . .
N2B C2B H2B 124.7 . .
C1B C2B H2B 124.7 . .
N2B C3B N1B 110(2) . .
N2B C3B C5B 124(2) . .
N1B C3B C5B 126(2) . .
N1B C4B H4D 109.5 . .
N1B C4B H4E 109.5 . .
H4D C4B H4E 109.5 . .
N1B C4B H4F 109.5 . .
H4D C4B H4F 109.5 . .
H4E C4B H4F 109.5 . .
C3B C5B H5D 109.5 . .
C3B C5B H5E 109.5 . .
H5D C5B H5E 109.5 . .
C3B C5B H5F 109.5 . .
H5D C5B H5F 109.5 . .
H5E C5B H5F 109.5 . .
N2B C6B C7B 109(3) . .
N2B C6B H6C 110.0 . .
C7B C6B H6C 110.0 . .
N2B C6B H6D 110.0 . .
C7B C6B H6D 110.0 . .
H6C C6B H6D 108.4 . .
C6B C7B C8B 117(3) . .
C6B C7B H7C 108.1 . .
C8B C7B H7C 108.1 . .
C6B C7B H7D 108.1 . .
C8B C7B H7D 108.1 . .
H7C C7B H7D 107.3 . .
C9B C8B C7B 107.6(12) . .
C9B C8B H8C 110.2 . .
C7B C8B H8C 110.2 . .
C9B C8B H8D 110.2 . .
C7B C8B H8D 110.2 . .
H8C C8B H8D 108.5 . .
C8B C9B H9D 109.5 . .
C8B C9B H9E 109.5 . .
H9D C9B H9E 109.5 . .
C8B C9B H9F 109.5 . .
H9D C9B H9F 109.5 . .
H9E C9B H9F 109.5 . .
C10A N3A C12A 114.1(15) . .
C10A N3A C13A 115.5(11) . .
C12A N3A C13A 130.5(16) . .
C12A N4A C11A 107.3(15) . .
C12A N4A C15A 113.8(9) . .
C11A N4A C15A 138.2(16) . .
N3A C10A C11A 99.2(10) . .
N3A C10A H10A 130.4 . .
C11A C10A H10A 130.4 . .
N4A C11A C10A 110.5(15) . .
N4A C11A H11A 124.7 . .
C10A C11A H11A 124.7 . .
N4A C12A N3A 108.9(16) . .
N4A C12A C14A 129.9(13) . .
N3A C12A C14A 121.2(15) . .
C12A C14A H14A 109.5 . .
C12A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C12A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
N4A C15A C16A 96.4(15) . .
N4A C15A H15A 112.5 . .
C16A C15A H15A 112.5 . .
N4A C15A H15B 112.5 . .
C16A C15A H15B 112.5 . .
H15A C15A H15B 110.0 . .
C17A C16A C15A 93.0(16) . .
C17A C16A H16A 113.1 . .
C15A C16A H16A 113.1 . .
C17A C16A H16B 113.1 . .
C15A C16A H16B 113.1 . .
H16A C16A H16B 110.5 . .
C18A C17A C16A 120(2) . .
C18A C17A H17A 107.4 . .
C16A C17A H17A 107.4 . .
C18A C17A H17B 107.4 . .
C16A C17A H17B 107.4 . .
H17A C17A H17B 107.0 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C10B N3B C12B 111(2) . .
C10B N3B C13B 113.5(13) . .
C12B N3B C13B 135(2) . .
C12B N4B C11B 115(2) . .
C12B N4B C15B 113.4(10) . .
C11B N4B C15B 132(2) . .
N3B C10B C11B 106(2) . .
N3B C10B H10B 126.8 . .
C11B C10B H10B 126.8 . .
N4B C11B C10B 103(2) . .
N4B C11B H11B 128.7 . .
C10B C11B H11B 128.7 . .
N4B C12B N3B 104.5(18) . .
N4B C12B C14B 133.1(17) . .
N3B C12B C14B 122.3(19) . .
N3B C13B H13D 109.5 . .
N3B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
N3B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12B C14B H14D 109.5 . .
C12B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C12B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
N4B C15B C16B 88.7(18) . .
N4B C15B H15C 113.9 . .
C16B C15B H15C 113.9 . .
N4B C15B H15D 113.9 . .
C16B C15B H15D 113.9 . .
H15C C15B H15D 111.1 . .
C17B C16B C15B 100(2) . .
C17B C16B H16C 111.9 . .
C15B C16B H16C 111.9 . .
C17B C16B H16D 111.9 . .
C15B C16B H16D 111.9 . .
H16C C16B H16D 109.6 . .
C16B C17B C18B 125(3) . .
C16B C17B H17C 106.0 . .
C18B C17B H17C 106.0 . .
C16B C17B H17D 106.0 . .
C18B C17B H17D 106.0 . .
H17C C17B H17D 106.3 . .
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 . .
C21A N5A C19A 113.3(17) . .
C21A N5A C22A 135(2) . .
C19A N5A C22A 112.2(19) . .
C21A N6A C20A 108.1(16) . .
C21A N6A C24A 127(2) . .
C20A N6A C24A 125(2) . .
N5A C19A C20A 100.7(13) . .
N5A C19A H19A 129.7 . .
C20A C19A H19A 129.7 . .
N6A C20A C19A 107.6(15) . .
N6A C20A H20A 126.2 . .
C19A C20A H20A 126.2 . .
N5A C21A N6A 110.3(17) . .
N5A C21A C23A 122.8(17) . .
N6A C21A C23A 126.9(18) . .
N5A C22A H22A 109.5 . .
N5A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
N5A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C21A C23A H23A 109.5 . .
C21A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C21A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
N6A C24A C25A 111(2) . .
N6A C24A H24A 109.4 . .
C25A C24A H24A 109.4 . .
N6A C24A H24B 109.4 . .
C25A C24A H24B 109.4 . .
H24A C24A H24B 108.0 . .
C24A C25A C26A 101(2) . .
C24A C25A H25A 111.5 . .
C26A C25A H25A 111.5 . .
C24A C25A H25B 111.5 . .
C26A C25A H25B 111.5 . .
H25A C25A H25B 109.4 . .
C27A C26A C25A 89(2) . .
C27A C26A H26A 113.8 . .
C25A C26A H26A 113.8 . .
C27A C26A H26B 113.8 . .
C25A C26A H26B 113.8 . .
H26A C26A H26B 111.0 . .
C26A C27A H27A 109.5 . .
C26A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C21B N5B C19B 104.0(19) . .
C21B N5B C22B 134(2) . .
C19B N5B C22B 121(2) . .
C21B N6B C20B 105(2) . .
C21B N6B C24B 131(2) . .
C20B N6B C24B 124(3) . .
N5B C19B C20B 109(2) . .
N5B C19B H19B 125.7 . .
C20B C19B H19B 125.7 . .
N6B C20B C19B 109(2) . .
N6B C20B H20B 125.6 . .
C19B C20B H20B 125.6 . .
N6B C21B N5B 113.5(19) . .
N6B C21B C23B 123.0(18) . .
N5B C21B C23B 123(2) . .
N5B C22B H22D 109.5 . .
N5B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
N5B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C21B C23B H23D 109.5 . .
C21B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C21B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
N6B C24B C25B 113(2) . .
N6B C24B H24C 108.9 . .
C25B C24B H24C 108.9 . .
N6B C24B H24D 108.9 . .
C25B C24B H24D 108.9 . .
H24C C24B H24D 107.7 . .
C24B C25B C26B 125(3) . .
C24B C25B H25C 106.0 . .
C26B C25B H25C 106.0 . .
C24B C25B H25D 106.0 . .
C26B C25B H25D 106.0 . .
H25C C25B H25D 106.3 . .
C25B C26B C27B 128(3) . .
C25B C26B H26C 105.2 . .
C27B C26B H26C 105.2 . .
C25B C26B H26D 105.2 . .
C27B C26B H26D 105.2 . .
H26C C26B H26D 106.0 . .
C26B C27B H27D 109.5 . .
C26B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C30A N7A C28A 112.1(12) . .
C30A N7A C31A 136.3(17) . .
C28A N7A C31A 111.6(12) . .
C30A N8A C33A 130(3) . .
C30A N8A C29A 108.3(12) . .
C33A N8A C29A 119(3) . .
C29A C28A N7A 104.5(10) . .
C29A C28A H28A 127.8 . .
N7A C28A H28A 127.8 . .
C28A C29A N8A 109.8(13) . .
C28A C29A H29A 125.1 . .
N8A C29A H29A 125.1 . .
N7A C30A N8A 104.0(10) . .
N7A C30A C32A 137(2) . .
N8A C30A C32A 119(2) . .
N7A C31A H31A 109.5 . .
N7A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
N7A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C30A C32A H32A 109.5 . .
C30A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C30A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
N8A C33A C34A 125(3) . .
N8A C33A H33A 106.0 . .
C34A C33A H33A 106.0 . .
N8A C33A H33B 106.0 . .
C34A C33A H33B 106.0 . .
H33A C33A H33B 106.3 . .
C35A C34A C33A 94(3) . .
C35A C34A H34A 112.9 . .
C33A C34A H34A 112.9 . .
C35A C34A H34B 112.9 . .
C33A C34A H34B 112.9 . .
H34A C34A H34B 110.3 . .
C34A C35A C36A 108.5(12) . .
C34A C35A H35A 110.0 . .
C36A C35A H35A 110.0 . .
C34A C35A H35B 110.0 . .
C36A C35A H35B 110.0 . .
H35A C35A H35B 108.4 . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C30B N7B C28B 111.0(13) . .
C30B N7B C31B 136.2(17) . .
C28B N7B C31B 112.7(12) . .
C30B N8B C29B 115(2) . .
C30B N8B C33B 122(3) . .
C29B N8B C33B 123(3) . .
C29B C28B N7B 110(2) . .
C29B C28B H28B 125.0 . .
N7B C28B H28B 125.0 . .
C28B C29B N8B 105(3) . .
C28B C29B H29B 127.5 . .
N8B C29B H29B 127.5 . .
N7B C30B N8B 97.0(16) . .
N7B C30B C32B 135(2) . .
N8B C30B C32B 126(2) . .
N7B C31B H31D 109.5 . .
N7B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
N7B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C30B C32B H32D 109.5 . .
C30B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C30B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
N8B C33B C34B 114(3) . .
N8B C33B H33C 108.7 . .
C34B C33B H33C 108.7 . .
N8B C33B H33D 108.7 . .
C34B C33B H33D 108.7 . .
H33C C33B H33D 107.6 . .
C35B C34B C33B 149(3) . .
C35B C34B H34C 99.6 . .
C33B C34B H34C 99.6 . .
C35B C34B H34D 99.6 . .
C33B C34B H34D 99.6 . .
H34C C34B H34D 104.1 . .
C34B C35B C36B 108.7(12) . .
C34B C35B H35C 109.9 . .
C36B C35B H35C 109.9 . .
C34B C35B H35D 109.9 . .
C36B C35B H35D 109.9 . .
H35C C35B H35D 108.3 . .
C35B C36B H36F 109.5 . .
C35B C36B H36G 109.5 . .
H36F C36B H36G 109.5 . .
C35B C36B H36D 109.5 . .
H36F C36B H36D 109.5 . .
H36G C36B H36D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se2 2.5327(10) .
Sn1 Se7 2.5522(10) .
Sn1 Se4 2.5613(9) .
Sn1 Se1 2.7129(10) .
Sn1 Se3 2.7765(9) .
Sn2 Se6 2.5252(11) .
Sn2 Se5 2.5684(10) .
Sn2 Se7 2.5719(10) .
Sn2 Se6 2.6948(11) 3_565
Sn2 Se3 2.7726(10) .
Sn3 Se8 2.5399(10) .
Sn3 Se4 2.5468(9) .
Sn3 Se5 2.5641(10) .
Sn3 Se9 2.7360(10) .
Sn3 Se3 2.7513(9) .
Sn4 Se9 2.4992(11) .
Sn4 Se12 2.5479(10) .
Sn4 Se11 2.5504(10) .
Sn4 Se8 2.6473(10) .
Sn4 Se10 3.0158(11) .
Sn5 Se13 2.4104(11) .
Sn5 Se10 2.5205(11) .
Sn5 Se14 2.5689(10) .
Sn5 Se11 2.5753(10) .
Sn6 Se1 2.5030(11) 1_565
Sn6 Se14 2.5486(10) .
Sn6 Se12 2.5511(10) .
Sn6 Se2 2.6534(10) 1_565
Sn6 Se10 2.9855(11) .
Se1 Sn6 2.5030(11) 1_545
Se2 Sn6 2.6534(10) 1_545
Se6 Sn2 2.6948(11) 3_565
N1A C1A 1.336(11) .
N1A C3A 1.342(10) .
N1A C4A 1.418(15) .
N2A C3A 1.339(10) .
N2A C2A 1.346(11) .
N2A C6A 1.429(16) .
C1A C2A 1.36(2) .
C1A H1A 0.9300 .
C2A H2A 0.9300 .
C3A C5A 1.533(11) .
C4A H4A 0.9600 .
C4A H4B 0.9600 .
C4A H4C 0.9600 .
C5A H5A 0.9600 .
C5A H5B 0.9600 .
C5A H5C 0.9600 .
C6A C7A 1.525(12) .
C6A H6A 0.9700 .
C6A H6B 0.9700 .
C7A C8A 1.539(12) .
C7A H7A 0.9700 .
C7A H7B 0.9700 .
C8A C9A 1.520(12) .
C8A H8A 0.9700 .
C8A H8B 0.9700 .
C9A H9A 0.9600 .
C9A H9B 0.9600 .
C9A H9C 0.9600 .
N1B C3B 1.336(12) .
N1B C1B 1.338(12) .
N1B C4B 1.421(17) .
N2B C3B 1.335(12) .
N2B C2B 1.341(12) .
N2B C6B 1.44(5) .
C1B C2B 1.38(5) .
C1B H1B 0.9300 .
C2B H2B 0.9300 .
C3B C5B 1.529(12) .
C4B H4D 0.9600 .
C4B H4E 0.9600 .
C4B H4F 0.9600 .
C5B H5D 0.9600 .
C5B H5E 0.9600 .
C5B H5F 0.9600 .
C6B C7B 1.534(13) .
C6B H6C 0.9700 .
C6B H6D 0.9700 .
C7B C8B 1.543(13) .
C7B H7C 0.9700 .
C7B H7D 0.9700 .
C8B C9B 1.536(13) .
C8B H8C 0.9700 .
C8B H8D 0.9700 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
N3A C10A 1.325(11) .
N3A C12A 1.337(11) .
N3A C13A 1.446(13) .
N4A C12A 1.305(11) .
N4A C11A 1.324(11) .
N4A C15A 1.430(12) .
C10A C11A 1.47(2) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
C12A C14A 1.55(3) .
C13A H13A 0.9600 .
C13A H13B 0.9600 .
C13A H13C 0.9600 .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C15A C16A 1.590(12) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C16A C17A 1.529(12) .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C17A C18A 1.528(12) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
N3B C10B 1.326(12) .
N3B C12B 1.335(11) .
N3B C13B 1.452(13) .
N4B C12B 1.306(11) .
N4B C11B 1.325(12) .
N4B C15B 1.436(13) .
C10B C11B 1.42(4) .
C10B H10B 0.9300 .
C11B H11B 0.9300 .
C12B C14B 1.47(3) .
C13B H13D 0.9600 .
C13B H13E 0.9600 .
C13B H13F 0.9600 .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B C16B 1.590(12) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B C17B 1.529(12) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.533(12) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
N5A C21A 1.334(12) .
N5A C19A 1.340(12) .
N5A C22A 1.415(15) .
N6A C21A 1.338(12) .
N6A C20A 1.342(12) .
N6A C24A 1.424(15) .
C19A C20A 1.54(3) .
C19A H19A 0.9300 .
C20A H20A 0.9300 .
C21A C23A 1.528(12) .
C22A H22A 0.9600 .
C22A H22B 0.9600 .
C22A H22C 0.9600 .
C23A H23A 0.9600 .
C23A H23B 0.9600 .
C23A H23C 0.9600 .
C24A C25A 1.532(12) .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C25A C26A 1.545(12) .
C25A H25A 0.9700 .
C25A H25B 0.9700 .
C26A C27A 1.543(12) .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
N5B C21B 1.334(12) .
N5B C19B 1.346(12) .
N5B C22B 1.424(15) .
N6B C21B 1.31(3) .
N6B C20B 1.341(12) .
N6B C24B 1.425(15) .
C19B C20B 1.35(4) .
C19B H19B 0.9300 .
C20B H20B 0.9300 .
C21B C23B 1.530(12) .
C22B H22D 0.9600 .
C22B H22E 0.9600 .
C22B H22F 0.9600 .
C23B H23D 0.9600 .
C23B H23E 0.9600 .
C23B H23F 0.9600 .
C24B C25B 1.535(12) .
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C25B C26B 1.544(12) .
C25B H25C 0.9700 .
C25B H25D 0.9700 .
C26B C27B 1.545(12) .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
N7A C30A 1.411(11) .
N7A C28A 1.424(11) .
N7A C31A 1.435(17) .
N8A C30A 1.413(11) .
N8A C33A 1.427(17) .
N8A C29A 1.435(11) .
C28A C29A 1.38(3) .
C28A H28A 0.9300 .
C29A H29A 0.9300 .
C30A C32A 1.526(12) .
C31A H31A 0.9600 .
C31A H31B 0.9600 .
C31A H31C 0.9600 .
C32A H32A 0.9600 .
C32A H32B 0.9600 .
C32A H32C 0.9600 .
C33A C34A 1.534(12) .
C33A H33A 0.9700 .
C33A H33B 0.9700 .
C34A C35A 1.534(12) .
C34A H34A 0.9700 .
C34A H34B 0.9700 .
C35A C36A 1.545(13) .
C35A H35A 0.9700 .
C35A H35B 0.9700 .
C36A H36A 0.9600 .
C36A H36B 0.9600 .
C36A H36C 0.9600 .
N7B C30B 1.406(11) .
N7B C28B 1.428(11) .
N7B C31B 1.426(17) .
N8B C30B 1.410(11) .
N8B C29B 1.419(12) .
N8B C33B 1.427(17) .
C28B C29B 1.25(4) .
C28B H28B 0.9300 .
C29B H29B 0.9300 .
C30B C32B 1.518(12) .
C31B H31D 0.9600 .
C31B H31E 0.9600 .
C31B H31F 0.9600 .
C32B H32D 0.9600 .
C32B H32E 0.9600 .
C32B H32F 0.9600 .
C33B C34B 1.534(13) .
C33B H33C 0.9700 .
C33B H33D 0.9700 .
C34B C35B 1.525(13) .
C34B H34C 0.9700 .
C34B H34D 0.9700 .
C35B C36B 1.548(13) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36B H36F 0.9600 .
C36B H36G 0.9600 .
C36B H36D 0.9600 .
