#------------------------------------------------------------------------------
#$Date: 2016-07-07 05:35:11 +0300 (Thu, 07 Jul 2016) $
#$Revision: 184267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/36/1543617.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_1543617
loop_
_publ_author_name
'Stauber, Julia'
'Mueller, Peter'
'Dai, Yizhe'
'Wu, Gang'
'Nocera, Daniel G.'
'Cummins, Christopher'
_publ_section_title
;
 Multi-electron reactivity of a cofacial di-tin(II) cryptand: Partial
 reduction of sulfur and selenium and reversible generation of
 S3●−
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC01754A
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C48 H60 K2 N8 O7.5 Se6 Sn2'
_chemical_formula_weight         1658.38
_chemical_name_systematic        '[K2(DMF)3][Se6Sn2(mBDCA-5t)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2183(19)
_cell_length_b                   18.536(3)
_cell_length_c                   16.295(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.20
_cell_volume                     3655.7(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.365
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  0.1524
_exptl_absorpt_correction_T_min  0.1025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         14765
_refine_ls_number_restraints     5504
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1252P)²+10.9744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10913
_reflns_number_total             14765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01754a2.cif
_cod_data_source_block           x13160_sq
_cod_original_formula_sum        'C48 H60 K2 N8 O7.50 Se6 Sn2'
_cod_database_code               1543617
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014/6
_solvent_exptl_crystal_recrystallization_method 'DMF, Et2O'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.14590(9) -0.00369(5) 0.11464(7) 0.0373(3) Uani 1 1 d D U . . .
Sn2 Sn 0.35013(9) -0.16363(6) 0.36967(7) 0.0426(3) Uani 1 1 d D U . . .
Se1 Se 0.29832(14) -0.08373(9) 0.22704(11) 0.0334(4) Uani 0.893(3) 1 d D U P A
1
Se2 Se 0.3114(2) 0.01153(14) 0.05646(16) 0.0569(6) Uani 0.893(3) 1 d D U P A 1
Se3 Se 0.3168(3) -0.10535(15) 0.00557(19) 0.0725(8) Uani 0.893(3) 1 d D U P A 1
Se4 Se 0.4889(2) -0.15182(16) 0.0999(2) 0.0821(8) Uani 0.893(3) 1 d D U P A 1
Se5 Se 0.4852(3) -0.23060(14) 0.2105(2) 0.0780(8) Uani 0.893(3) 1 d D U P A 1
Se6 Se 0.53935(18) -0.16445(14) 0.34243(17) 0.0619(6) Uani 0.893(3) 1 d D U P A
1
Se1A Se 0.2120(13) -0.0801(7) 0.2604(8) 0.046(3) Uani 0.107(3) 1 d D U P A 2
Se2A Se 0.265(2) -0.0260(15) 0.0373(16) 0.081(5) Uani 0.107(3) 1 d D U P A 2
Se3A Se 0.400(2) -0.0855(15) 0.019(2) 0.113(7) Uani 0.107(3) 1 d D U P A 2
Se4A Se 0.386(2) -0.1971(14) 0.0802(18) 0.109(7) Uani 0.107(3) 1 d D U P A 2
Se5A Se 0.550(2) -0.197(2) 0.2089(16) 0.121(7) Uani 0.107(3) 1 d D U P A 2
Se6A Se 0.4848(18) -0.2089(12) 0.3167(15) 0.077(5) Uani 0.107(3) 1 d D U P A 2
N1 N -0.0128(16) 0.000(2) 0.1339(17) 0.042(4) Uani 0.583(15) 1 d D U P A 1
N5 N 0.214(2) -0.1777(13) 0.417(2) 0.048(4) Uani 0.583(15) 1 d D U P A 1
O1 O -0.096(2) 0.0826(16) 0.187(2) 0.059(9) Uani 0.583(15) 1 d D U P A 1
O4 O 0.197(4) -0.131(2) 0.5358(19) 0.088(10) Uani 0.583(15) 1 d D U P A 1
C1 C -0.102(2) 0.0095(15) 0.0437(18) 0.044(5) Uani 0.583(15) 1 d D U P A 1
H1A H -0.1728 0.0180 0.0498 0.053 Uiso 0.583(15) 1 calc R U P A 1
H1B H -0.1098 -0.0356 0.0092 0.053 Uiso 0.583(15) 1 calc R U P A 1
C2 C -0.0804(17) 0.0722(15) -0.0081(19) 0.049(5) Uani 0.583(15) 1 d D U P A 1
H2A H -0.1355 0.0711 -0.0709 0.058 Uiso 0.583(15) 1 calc R U P A 1
H2B H -0.0891 0.1184 0.0189 0.058 Uiso 0.583(15) 1 calc R U P A 1
C7 C 0.228(2) -0.2518(14) 0.4517(19) 0.049(5) Uani 0.583(15) 1 d D U P A 1
H7A H 0.2186 -0.2861 0.4025 0.059 Uiso 0.583(15) 1 calc R U P A 1
H7B H 0.1714 -0.2625 0.4750 0.059 Uiso 0.583(15) 1 calc R U P A 1
C8 C 0.3432(18) -0.2614(16) 0.5265(18) 0.062(5) Uani 0.583(15) 1 d D U P A 1
H8A H 0.3510 -0.2302 0.5780 0.074 Uiso 0.583(15) 1 calc R U P A 1
H8B H 0.3537 -0.3121 0.5472 0.074 Uiso 0.583(15) 1 calc R U P A 1
C21 C -0.015(2) 0.0410(14) 0.1971(17) 0.041(5) Uani 0.583(15) 1 d D U P A 1
C22 C 0.0577(18) 0.0277(14) 0.2919(16) 0.039(4) Uani 0.583(15) 1 d D U P A 1
C23 C 0.089(2) 0.0860(15) 0.352(2) 0.045(5) Uani 0.583(15) 1 d D U P A 1
H23 H 0.0604 0.1323 0.3288 0.054 Uiso 0.583(15) 1 calc R U P A 1
C24 C 0.158(4) 0.0806(16) 0.442(2) 0.059(6) Uani 0.583(15) 1 d D U P A 1
C25 C 0.194(4) 0.0118(15) 0.473(2) 0.054(6) Uani 0.583(15) 1 d D U P A 1
H25 H 0.2370 0.0056 0.5355 0.065 Uiso 0.583(15) 1 calc R U P A 1
C26 C 0.168(3) -0.0486(13) 0.4180(19) 0.055(6) Uani 0.583(15) 1 d D U P A 1
C27 C 0.102(3) -0.0402(13) 0.3251(17) 0.046(5) Uani 0.583(15) 1 d D U P A 1
H27 H 0.0879 -0.0803 0.2857 0.055 Uiso 0.583(15) 1 calc R U P A 1
C28 C 0.179(3) 0.1516(15) 0.4968(19) 0.068(6) Uani 0.583(15) 1 d D U P A 1
C29 C 0.264(3) 0.135(2) 0.590(2) 0.073(9) Uani 0.583(15) 1 d D U P A 1
H29A H 0.2366 0.0971 0.6171 0.109 Uiso 0.583(15) 1 calc R U P A 1
H29B H 0.3332 0.1197 0.5867 0.109 Uiso 0.583(15) 1 calc R U P A 1
H29C H 0.2781 0.1790 0.6272 0.109 Uiso 0.583(15) 1 calc R U P A 1
C30 C 0.220(4) 0.2106(19) 0.454(3) 0.070(9) Uani 0.583(15) 1 d D U P A 1
H30A H 0.2897 0.1954 0.4510 0.106 Uiso 0.583(15) 1 calc R U P A 1
H30B H 0.1650 0.2202 0.3937 0.106 Uiso 0.583(15) 1 calc R U P A 1
H30C H 0.2332 0.2546 0.4904 0.106 Uiso 0.583(15) 1 calc R U P A 1
C31 C 0.072(3) 0.175(2) 0.502(3) 0.076(8) Uani 0.583(15) 1 d D U P A 1
H31A H 0.0454 0.1372 0.5294 0.114 Uiso 0.583(15) 1 calc R U P A 1
H31B H 0.0853 0.2194 0.5378 0.114 Uiso 0.583(15) 1 calc R U P A 1
H31C H 0.0171 0.1850 0.4411 0.114 Uiso 0.583(15) 1 calc R U P A 1
C32 C 0.200(2) -0.1222(14) 0.4596(19) 0.055(5) Uani 0.583(15) 1 d D U P A 1
N2 N 0.184(3) 0.1103(10) 0.163(2) 0.048(5) Uani 0.583(15) 1 d D U P A 1
N6 N 0.455(3) -0.0917(11) 0.4834(15) 0.060(5) Uani 0.583(15) 1 d D U P A 1
O2 O 0.279(3) 0.2047(14) 0.247(3) 0.074(8) Uani 0.583(15) 1 d D U P A 1
O5 O 0.503(2) 0.0131(10) 0.5653(12) 0.057(5) Uani 0.583(15) 1 d D U P A 1
C3 C 0.107(3) 0.1641(15) 0.1008(18) 0.054(6) Uani 0.583(15) 1 d D U P A 1
H3A H 0.1409 0.2127 0.1124 0.065 Uiso 0.583(15) 1 calc R U P A 1
H3B H 0.0371 0.1662 0.1097 0.065 Uiso 0.583(15) 1 calc R U P A 1
C4 C 0.083(3) 0.1407(11) 0.0051(17) 0.056(6) Uani 0.583(15) 1 d D U P A 1
H4A H 0.0322 0.1750 -0.0385 0.067 Uiso 0.583(15) 1 calc R U P A 1
H4B H 0.1529 0.1390 -0.0043 0.067 Uiso 0.583(15) 1 calc R U P A 1
C9 C 0.484(3) -0.1291(14) 0.5711(18) 0.067(6) Uani 0.583(15) 1 d D U P A 1
H9A H 0.4193 -0.1312 0.5866 0.080 Uiso 0.583(15) 1 calc R U P A 1
H9B H 0.5441 -0.1025 0.6191 0.080 Uiso 0.583(15) 1 calc R U P A 1
C10 C 0.523(2) -0.2050(13) 0.5622(18) 0.064(6) Uani 0.583(15) 1 d D U P A 1
H10A H 0.5860 -0.2032 0.5443 0.077 Uiso 0.583(15) 1 calc R U P A 1
H10B H 0.5461 -0.2311 0.6200 0.077 Uiso 0.583(15) 1 calc R U P A 1
C41 C 0.269(2) 0.1385(14) 0.2280(18) 0.048(5) Uani 0.583(15) 1 d D U P A 1
C42 C 0.366(2) 0.0958(12) 0.2858(16) 0.046(4) Uani 0.583(15) 1 d D U P A 1
C43 C 0.457(3) 0.0946(17) 0.264(2) 0.057(5) Uani 0.583(15) 1 d D U P A 1
H43 H 0.4523 0.1189 0.2110 0.069 Uiso 0.583(15) 1 calc R U P A 1
C44 C 0.554(3) 0.059(2) 0.316(3) 0.064(5) Uani 0.583(15) 1 d D U P A 1
C45 C 0.554(3) 0.019(3) 0.389(3) 0.059(5) Uani 0.583(15) 1 d D U P A 1
H45 H 0.6165 -0.0095 0.4226 0.071 Uiso 0.583(15) 1 calc R U P A 1
C46 C 0.463(2) 0.0214(19) 0.4131(19) 0.051(4) Uani 0.583(15) 1 d D U P A 1
C47 C 0.368(2) 0.056(2) 0.359(2) 0.040(5) Uani 0.583(15) 1 d D U P A 1
H47 H 0.3041 0.0532 0.3717 0.048 Uiso 0.583(15) 1 calc R U P A 1
C48 C 0.654(2) 0.0591(16) 0.2874(19) 0.076(5) Uani 0.583(15) 1 d D U P A 1
C49 C 0.692(3) -0.0180(17) 0.289(3) 0.079(8) Uani 0.583(15) 1 d D U P A 1
H49A H 0.7131 -0.0380 0.3490 0.118 Uiso 0.583(15) 1 calc R U P A 1
H49B H 0.6312 -0.0466 0.2458 0.118 Uiso 0.583(15) 1 calc R U P A 1
H49C H 0.7552 -0.0194 0.2720 0.118 Uiso 0.583(15) 1 calc R U P A 1
C50 C 0.622(3) 0.089(2) 0.193(2) 0.092(9) Uani 0.583(15) 1 d D U P A 1
H50A H 0.5972 0.1390 0.1915 0.138 Uiso 0.583(15) 1 calc R U P A 1
H50B H 0.6854 0.0871 0.1771 0.138 Uiso 0.583(15) 1 calc R U P A 1
H50C H 0.5614 0.0599 0.1509 0.138 Uiso 0.583(15) 1 calc R U P A 1
C51 C 0.742(3) 0.108(2) 0.353(3) 0.079(9) Uani 0.583(15) 1 d D U P A 1
H51A H 0.7131 0.1568 0.3486 0.119 Uiso 0.583(15) 1 calc R U P A 1
H51B H 0.7637 0.0895 0.4138 0.119 Uiso 0.583(15) 1 calc R U P A 1
H51C H 0.8072 0.1084 0.3378 0.119 Uiso 0.583(15) 1 calc R U P A 1
C52 C 0.475(2) -0.0226(12) 0.4927(15) 0.053(5) Uani 0.583(15) 1 d D U P A 1
N3 N 0.057(5) -0.0751(14) -0.0031(14) 0.048(5) Uani 0.583(15) 1 d D U P A 1
N7 N 0.320(3) -0.2758(10) 0.312(2) 0.048(5) Uani 0.583(15) 1 d D U P A 1
O3 O -0.029(2) -0.1760(15) -0.0786(18) 0.062(8) Uani 0.583(15) 1 d D U P A 1
O6 O 0.208(3) -0.3715(13) 0.247(2) 0.060(9) Uani 0.583(15) 1 d D U P A 1
C5 C 0.005(4) -0.0429(14) -0.0944(19) 0.059(7) Uani 0.583(15) 1 d D U P A 1
H5A H -0.0758 -0.0502 -0.1188 0.070 Uiso 0.583(15) 1 calc R U P A 1
H5B H 0.0338 -0.0672 -0.1349 0.070 Uiso 0.583(15) 1 calc R U P A 1
C6 C 0.031(3) 0.0370(13) -0.0900(15) 0.057(5) Uani 0.583(15) 1 d D U P A 1
H6A H 0.1035 0.0443 -0.0931 0.068 Uiso 0.583(15) 1 calc R U P A 1
H6B H -0.0259 0.0618 -0.1419 0.068 Uiso 0.583(15) 1 calc R U P A 1
C11 C 0.385(4) -0.3338(16) 0.373(2) 0.059(7) Uani 0.583(15) 1 d D U P A 1
H11A H 0.4247 -0.3611 0.3431 0.071 Uiso 0.583(15) 1 calc R U P A 1
H11B H 0.3332 -0.3676 0.3838 0.071 Uiso 0.583(15) 1 calc R U P A 1
C12 C 0.467(3) -0.3060(14) 0.4619(19) 0.066(6) Uani 0.583(15) 1 d D U P A 1
H12A H 0.4824 -0.3445 0.5075 0.079 Uiso 0.583(15) 1 calc R U P A 1
H12B H 0.5369 -0.2942 0.4565 0.079 Uiso 0.583(15) 1 calc R U P A 1
C61 C 0.024(3) -0.1411(13) -0.0061(17) 0.052(5) Uani 0.583(15) 1 d D U P A 1
C62 C 0.038(2) -0.1811(12) 0.0765(15) 0.041(4) Uani 0.583(15) 1 d D U P A 1
C63 C -0.048(2) -0.1761(16) 0.105(2) 0.047(5) Uani 0.583(15) 1 d D U P A 1
H63 H -0.1102 -0.1472 0.0715 0.057 Uiso 0.583(15) 1 calc R U P A 1
C64 C -0.046(3) -0.212(2) 0.181(2) 0.052(5) Uani 0.583(15) 1 d D U P A 1
C65 C 0.047(3) -0.254(2) 0.225(3) 0.048(5) Uani 0.583(15) 1 d D U P A 1
H65 H 0.0510 -0.2809 0.2757 0.058 Uiso 0.583(15) 1 calc R U P A 1
C66 C 0.136(2) -0.258(2) 0.198(2) 0.046(4) Uani 0.583(15) 1 d D U P A 1
C67 C 0.135(2) -0.218(2) 0.127(2) 0.043(5) Uani 0.583(15) 1 d D U P A 1
H67 H 0.1977 -0.2157 0.1126 0.052 Uiso 0.583(15) 1 calc R U P A 1
C68 C -0.141(2) -0.2090(15) 0.2108(18) 0.065(5) Uani 0.583(15) 1 d D U P A 1
C69 C -0.227(3) -0.156(2) 0.150(2) 0.084(9) Uani 0.583(15) 1 d D U P A 1
H69A H -0.2532 -0.1720 0.0880 0.126 Uiso 0.583(15) 1 calc R U P A 1
H69B H -0.2895 -0.1538 0.1683 0.126 Uiso 0.583(15) 1 calc R U P A 1
H69C H -0.1938 -0.1080 0.1563 0.126 Uiso 0.583(15) 1 calc R U P A 1
C70 C -0.189(3) -0.2846(17) 0.200(3) 0.078(8) Uani 0.583(15) 1 d D U P A 1
H70A H -0.2177 -0.2988 0.1371 0.117 Uiso 0.583(15) 1 calc R U P A 1
H70B H -0.1310 -0.3185 0.2360 0.117 Uiso 0.583(15) 1 calc R U P A 1
H70C H -0.2489 -0.2854 0.2211 0.117 Uiso 0.583(15) 1 calc R U P A 1
C71 C -0.097(2) -0.1878(18) 0.3079(18) 0.060(7) Uani 0.583(15) 1 d D U P A 1
H71A H -0.0660 -0.1391 0.3150 0.090 Uiso 0.583(15) 1 calc R U P A 1
H71B H -0.1572 -0.1887 0.3285 0.090 Uiso 0.583(15) 1 calc R U P A 1
H71C H -0.0393 -0.2218 0.3434 0.090 Uiso 0.583(15) 1 calc R U P A 1
C72 C 0.227(2) -0.3045(13) 0.2552(18) 0.047(5) Uani 0.583(15) 1 d D U P A 1
N1A N -0.016(2) -0.003(3) 0.129(2) 0.045(4) Uani 0.417(15) 1 d D U P A 2
N5A N 0.222(3) -0.1826(19) 0.423(3) 0.050(4) Uani 0.417(15) 1 d D U P A 2
O1A O -0.115(3) 0.060(2) 0.186(3) 0.051(10) Uani 0.417(15) 1 d D U P A 2
O4A O 0.152(4) -0.145(2) 0.519(3) 0.069(10) Uani 0.417(15) 1 d D U P A 2
C1A C -0.098(4) -0.006(3) 0.034(3) 0.050(6) Uani 0.417(15) 1 d D U P A 2
H1C H -0.1735 -0.0050 0.0329 0.060 Uiso 0.417(15) 1 calc R U P A 2
H1D H -0.0892 -0.0520 0.0068 0.060 Uiso 0.417(15) 1 calc R U P A 2
C2A C -0.0835(19) 0.057(2) -0.020(3) 0.054(6) Uani 0.417(15) 1 d D U P A 2
H2C H -0.1285 0.0483 -0.0846 0.065 Uiso 0.417(15) 1 calc R U P A 2
H2D H -0.1114 0.1016 -0.0029 0.065 Uiso 0.417(15) 1 calc R U P A 2
C7A C 0.230(3) -0.247(2) 0.479(3) 0.062(6) Uani 0.417(15) 1 d D U P A 2
H7C H 0.1742 -0.2825 0.4432 0.074 Uiso 0.417(15) 1 calc R U P A 2
H7D H 0.2142 -0.2329 0.5310 0.074 Uiso 0.417(15) 1 calc R U P A 2
C8A C 0.343(2) -0.280(2) 0.511(3) 0.063(6) Uani 0.417(15) 1 d D U P A 2
H8C H 0.3702 -0.2867 0.5771 0.076 Uiso 0.417(15) 1 calc R U P A 2
H8D H 0.3349 -0.3292 0.4846 0.076 Uiso 0.417(15) 1 calc R U P A 2
C21A C -0.029(3) 0.027(2) 0.195(2) 0.046(5) Uani 0.417(15) 1 d D U P A 2
C22A C 0.044(2) 0.0159(19) 0.291(2) 0.051(6) Uani 0.417(15) 1 d D U P A 2
C23A C 0.076(3) 0.075(2) 0.348(3) 0.051(7) Uani 0.417(15) 1 d D U P A 2
H23A H 0.0506 0.1216 0.3236 0.061 Uiso 0.417(15) 1 calc R U P A 2
C24A C 0.143(5) 0.071(2) 0.439(3) 0.061(6) Uani 0.417(15) 1 d D U P A 2
C25A C 0.178(5) 0.001(2) 0.469(3) 0.055(7) Uani 0.417(15) 1 d D U P A 2
H25A H 0.2215 -0.0060 0.5308 0.067 Uiso 0.417(15) 1 calc R U P A 2
C26A C 0.152(5) -0.0593(17) 0.413(2) 0.054(6) Uani 0.417(15) 1 d D U P A 2
C27A C 0.090(5) -0.0512(19) 0.321(2) 0.055(5) Uani 0.417(15) 1 d D U P A 2
H27A H 0.0793 -0.0903 0.2807 0.066 Uiso 0.417(15) 1 calc R U P A 2
C28A C 0.180(3) 0.135(2) 0.503(3) 0.076(7) Uani 0.417(15) 1 d D U P A 2
C29A C 0.293(4) 0.121(3) 0.579(4) 0.086(12) Uani 0.417(15) 1 d D U P A 2
H29D H 0.2893 0.0763 0.6103 0.128 Uiso 0.417(15) 1 calc R U P A 2
H29E H 0.3486 0.1154 0.5540 0.128 Uiso 0.417(15) 1 calc R U P A 2
H29F H 0.3122 0.1613 0.6207 0.128 Uiso 0.417(15) 1 calc R U P A 2
C30A C 0.187(6) 0.203(2) 0.455(4) 0.084(12) Uani 0.417(15) 1 d D U P A 2
H30D H 0.2425 0.1971 0.4299 0.126 Uiso 0.417(15) 1 calc R U P A 2
H30E H 0.1150 0.2132 0.4067 0.126 Uiso 0.417(15) 1 calc R U P A 2
H30F H 0.2084 0.2432 0.4978 0.126 Uiso 0.417(15) 1 calc R U P A 2
C31A C 0.095(4) 0.142(3) 0.543(4) 0.092(11) Uani 0.417(15) 1 d D U P A 2
H31D H 0.0914 0.0969 0.5730 0.139 Uiso 0.417(15) 1 calc R U P A 2
H31E H 0.1154 0.1817 0.5858 0.139 Uiso 0.417(15) 1 calc R U P A 2
H31F H 0.0221 0.1518 0.4947 0.139 Uiso 0.417(15) 1 calc R U P A 2
C32A C 0.180(3) -0.1320(18) 0.455(2) 0.052(5) Uani 0.417(15) 1 d D U P A 2
N2A N 0.195(5) 0.1094(12) 0.165(3) 0.052(6) Uani 0.417(15) 1 d D U P A 2
N6A N 0.428(3) -0.0868(15) 0.4855(17) 0.056(5) Uani 0.417(15) 1 d D U P A 2
O2A O 0.263(4) 0.202(2) 0.263(3) 0.064(9) Uani 0.417(15) 1 d D U P A 2
O5A O 0.573(3) -0.008(2) 0.558(2) 0.072(8) Uani 0.417(15) 1 d D U P A 2
C3A C 0.097(5) 0.156(2) 0.115(2) 0.055(7) Uani 0.417(15) 1 d D U P A 2
H3C H 0.1159 0.2073 0.1311 0.066 Uiso 0.417(15) 1 calc R U P A 2
H3D H 0.0350 0.1428 0.1315 0.066 Uiso 0.417(15) 1 calc R U P A 2
C4A C 0.065(4) 0.1445(12) 0.015(2) 0.056(6) Uani 0.417(15) 1 d D U P A 2
H4C H 0.0023 0.1763 -0.0198 0.068 Uiso 0.417(15) 1 calc R U P A 2
H4D H 0.1280 0.1565 -0.0005 0.068 Uiso 0.417(15) 1 calc R U P A 2
C9A C 0.443(5) -0.1274(17) 0.568(2) 0.061(6) Uani 0.417(15) 1 d D U P A 2
H9C H 0.3696 -0.1366 0.5697 0.073 Uiso 0.417(15) 1 calc R U P A 2
H9D H 0.4873 -0.0986 0.6218 0.073 Uiso 0.417(15) 1 calc R U P A 2
C10A C 0.501(3) -0.1988(16) 0.569(2) 0.066(7) Uani 0.417(15) 1 d D U P A 2
H10D H 0.5718 -0.1900 0.5644 0.079 Uiso 0.417(15) 1 calc R U P A 2
H10C H 0.5154 -0.2249 0.6259 0.079 Uiso 0.417(15) 1 calc R U P A 2
C41A C 0.269(3) 0.1386(18) 0.237(2) 0.045(6) Uani 0.417(15) 1 d D U P A 2
C42A C 0.368(3) 0.0965(16) 0.294(2) 0.048(5) Uani 0.417(15) 1 d D U P A 2
C43A C 0.459(3) 0.103(2) 0.272(3) 0.059(6) Uani 0.417(15) 1 d D U P A 2
H43A H 0.4522 0.1306 0.2211 0.071 Uiso 0.417(15) 1 calc R U P A 2
C44A C 0.560(4) 0.071(3) 0.322(4) 0.065(5) Uani 0.417(15) 1 d D U P A 2
C45A C 0.563(4) 0.024(3) 0.390(4) 0.059(6) Uani 0.417(15) 1 d D U P A 2
H45A H 0.6289 -0.0012 0.4238 0.071 Uiso 0.417(15) 1 calc R U P A 2
C46A C 0.469(3) 0.014(2) 0.410(3) 0.051(5) Uani 0.417(15) 1 d D U P A 2
C47A C 0.374(3) 0.052(3) 0.365(3) 0.042(6) Uani 0.417(15) 1 d D U P A 2
H47A H 0.3128 0.0482 0.3811 0.050 Uiso 0.417(15) 1 calc R U P A 2
C48A C 0.661(3) 0.072(2) 0.295(2) 0.072(6) Uani 0.417(15) 1 d D U P A 2
C49A C 0.652(4) 0.010(3) 0.231(3) 0.084(10) Uani 0.417(15) 1 d D U P A 2
H49D H 0.5834 0.0144 0.1773 0.126 Uiso 0.417(15) 1 calc R U P A 2
H49E H 0.7153 0.0113 0.2143 0.126 Uiso 0.417(15) 1 calc R U P A 2
H49F H 0.6520 -0.0361 0.2609 0.126 Uiso 0.417(15) 1 calc R U P A 2
C50A C 0.654(4) 0.143(2) 0.248(3) 0.069(9) Uani 0.417(15) 1 d D U P A 2
H50D H 0.5861 0.1450 0.1932 0.103 Uiso 0.417(15) 1 calc R U P A 2
H50E H 0.6552 0.1825 0.2878 0.103 Uiso 0.417(15) 1 calc R U P A 2
H50F H 0.7181 0.1475 0.2316 0.103 Uiso 0.417(15) 1 calc R U P A 2
C51A C 0.765(3) 0.067(3) 0.379(3) 0.084(11) Uani 0.417(15) 1 d D U P A 2
H51D H 0.7683 0.1074 0.4184 0.126 Uiso 0.417(15) 1 calc R U P A 2
H51E H 0.7661 0.0213 0.4098 0.126 Uiso 0.417(15) 1 calc R U P A 2
H51F H 0.8295 0.0687 0.3632 0.126 Uiso 0.417(15) 1 calc R U P A 2
C52A C 0.491(3) -0.0312(16) 0.4905(19) 0.055(6) Uani 0.417(15) 1 d D U P A 2
N3A N 0.067(7) -0.0735(18) -0.0071(17) 0.050(5) Uani 0.417(15) 1 d D U P A 2
N7A N 0.320(5) -0.2785(13) 0.324(3) 0.054(6) Uani 0.417(15) 1 d D U P A 2
O3A O 0.013(3) -0.182(2) -0.079(2) 0.053(8) Uani 0.417(15) 1 d D U P A 2
O6A O 0.233(3) -0.3712(18) 0.230(3) 0.047(9) Uani 0.417(15) 1 d D U P A 2
C5A C 0.035(5) -0.0367(17) -0.095(2) 0.048(6) Uani 0.417(15) 1 d D U P A 2
H5C H -0.0445 -0.0459 -0.1324 0.057 Uiso 0.417(15) 1 calc R U P A 2
H5D H 0.0780 -0.0570 -0.1272 0.057 Uiso 0.417(15) 1 calc R U P A 2
C6A C 0.054(4) 0.0440(17) -0.0843(19) 0.054(5) Uani 0.417(15) 1 d D U P A 2
H6C H 0.1313 0.0552 -0.0749 0.065 Uiso 0.417(15) 1 calc R U P A 2
H6D H 0.0040 0.0694 -0.1390 0.065 Uiso 0.417(15) 1 calc R U P A 2
C11A C 0.407(5) -0.330(2) 0.376(3) 0.062(8) Uani 0.417(15) 1 d D U P A 2
H11C H 0.4478 -0.3456 0.3399 0.075 Uiso 0.417(15) 1 calc R U P A 2
H11D H 0.3730 -0.3729 0.3904 0.075 Uiso 0.417(15) 1 calc R U P A 2
C12A C 0.488(3) -0.2960(18) 0.463(2) 0.062(6) Uani 0.417(15) 1 d D U P A 2
H12C H 0.5194 -0.3336 0.5099 0.074 Uiso 0.417(15) 1 calc R U P A 2
H12D H 0.5499 -0.2727 0.4535 0.074 Uiso 0.417(15) 1 calc R U P A 2
C61A C 0.046(3) -0.1422(17) -0.009(2) 0.047(5) Uani 0.417(15) 1 d D U P A 2
C62A C 0.056(3) -0.1840(15) 0.071(2) 0.044(5) Uani 0.417(15) 1 d D U P A 2
C63A C -0.035(3) -0.182(2) 0.093(3) 0.048(6) Uani 0.417(15) 1 d D U P A 2
H63A H -0.0979 -0.1550 0.0555 0.058 Uiso 0.417(15) 1 calc R U P A 2
C64A C -0.040(4) -0.216(3) 0.167(3) 0.052(5) Uani 0.417(15) 1 d D U P A 2
C65A C 0.051(4) -0.260(3) 0.215(3) 0.052(6) Uani 0.417(15) 1 d D U P A 2
H65A H 0.0478 -0.2908 0.2605 0.063 Uiso 0.417(15) 1 calc R U P A 2
C66A C 0.146(3) -0.260(3) 0.197(3) 0.048(5) Uani 0.417(15) 1 d D U P A 2
C67A C 0.149(3) -0.223(3) 0.124(3) 0.049(6) Uani 0.417(15) 1 d D U P A 2
H67A H 0.2129 -0.2236 0.1115 0.059 Uiso 0.417(15) 1 calc R U P A 2
C68A C -0.147(3) -0.2144(18) 0.183(2) 0.065(6) Uani 0.417(15) 1 d D U P A 2
C69A C -0.176(4) -0.1354(19) 0.188(4) 0.071(10) Uani 0.417(15) 1 d D U P A 2
H69D H -0.1902 -0.1120 0.1301 0.106 Uiso 0.417(15) 1 calc R U P A 2
H69E H -0.2420 -0.1322 0.2006 0.106 Uiso 0.417(15) 1 calc R U P A 2
H69F H -0.1140 -0.1113 0.2352 0.106 Uiso 0.417(15) 1 calc R U P A 2
C70A C -0.242(3) -0.249(3) 0.105(3) 0.077(10) Uani 0.417(15) 1 d D U P A 2
H70D H -0.2535 -0.2221 0.0495 0.115 Uiso 0.417(15) 1 calc R U P A 2
H70E H -0.2232 -0.2990 0.0980 0.115 Uiso 0.417(15) 1 calc R U P A 2
H70F H -0.3091 -0.2471 0.1158 0.115 Uiso 0.417(15) 1 calc R U P A 2
C71A C -0.124(4) -0.253(3) 0.270(3) 0.074(9) Uani 0.417(15) 1 d D U P A 2
H71D H -0.0631 -0.2287 0.3183 0.111 Uiso 0.417(15) 1 calc R U P A 2
H71E H -0.1905 -0.2511 0.2829 0.111 Uiso 0.417(15) 1 calc R U P A 2
H71F H -0.1046 -0.3029 0.2651 0.111 Uiso 0.417(15) 1 calc R U P A 2
C72A C 0.238(3) -0.3057(18) 0.254(2) 0.049(6) Uani 0.417(15) 1 d D U P A 2
N4 N 0.0332(11) 0.0683(6) -0.0067(9) 0.053(3) Uani 1 1 d D U . . .
N8 N 0.4269(11) -0.2418(7) 0.4922(9) 0.060(3) Uani 1 1 d D U . . .
K1 K 0.1454(7) 0.3157(3) 0.2450(4) 0.115(3) Uani 1 1 d D U . . .
K2 K 0.3174(7) 0.5054(3) 0.2799(3) 0.106(2) Uani 1 1 d D U . . .
O1S O 0.210(2) 0.4287(10) 0.3627(16) 0.119(7) Uani 0.75 1 d D U P A .
O2S O 0.291(2) 0.3801(10) 0.1866(17) 0.124(7) Uani 0.75 1 d D U P A .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N3 Sn1 N2 145.8(11) . .
N3 Sn1 N1 86.8(18) . .
N2 Sn1 N1 90.3(17) . .
N1A Sn1 N3A 88(3) . .
N1A Sn1 N2A 96(2) . .
N3A Sn1 N2A 145.4(16) . .
N3 Sn1 N4 71.2(10) . .
N1A Sn1 N4 77.0(12) . .
N2 Sn1 N4 74.9(7) . .
N1 Sn1 N4 77.7(9) . .
N3A Sn1 N4 70.8(13) . .
N2A Sn1 N4 76.7(9) . .
N1A Sn1 Se2A 154.7(13) . .
N3A Sn1 Se2A 67(2) . .
N2A Sn1 Se2A 101(2) . .
N4 Sn1 Se2A 89.1(6) . .
N3 Sn1 Se1 105.0(11) . .
N2 Sn1 Se1 107.0(7) . .
N1 Sn1 Se1 115.4(8) . .
N4 Sn1 Se1 166.6(3) . .
N1A Sn1 Se1A 83.9(12) . .
N3A Sn1 Se1A 111.1(9) . .
N2A Sn1 Se1A 103.5(13) . .
N4 Sn1 Se1A 160.8(5) . .
Se2A Sn1 Se1A 109.5(7) . .
N3 Sn1 Se2 88.8(15) . .
N2 Sn1 Se2 86.0(15) . .
N1 Sn1 Se2 166.2(8) . .
N4 Sn1 Se2 88.5(3) . .
Se1 Sn1 Se2 78.43(7) . .
N5A Sn2 N7A 85(2) . .
N5 Sn2 N7 90.1(15) . .
N5 Sn2 N6 95.8(13) . .
N7 Sn2 N6 146.8(9) . .
N5A Sn2 N6A 86.4(17) . .
N7A Sn2 N6A 147.2(14) . .
N5A Sn2 N8 72.8(11) . .
N7A Sn2 N8 69.8(12) . .
N5 Sn2 N8 76.6(8) . .
N7 Sn2 N8 74.1(9) . .
N6 Sn2 N8 75.6(7) . .
N6A Sn2 N8 77.4(9) . .
N5A Sn2 Se6A 150.6(11) . .
N7A Sn2 Se6A 67(2) . .
N6A Sn2 Se6A 111.2(13) . .
N8 Sn2 Se6A 87.8(6) . .
N5A Sn2 Se1A 85.6(11) . .
N7A Sn2 Se1A 111.6(9) . .
N6A Sn2 Se1A 99.4(10) . .
N8 Sn2 Se1A 158.3(5) . .
Se6A Sn2 Se1A 113.0(6) . .
N5 Sn2 Se1 114.4(7) . .
N7 Sn2 Se1 102.5(9) . .
N6 Sn2 Se1 104.6(6) . .
N8 Sn2 Se1 168.7(4) . .
N5 Sn2 Se6 168.0(7) . .
N7 Sn2 Se6 87.0(12) . .
N6 Sn2 Se6 80.5(10) . .
N8 Sn2 Se6 91.4(4) . .
Se1 Sn2 Se6 77.64(7) . .
Sn1 Se1 Sn2 144.20(8) . .
Se3 Se2 Sn1 99.84(12) . .
Se2 Se3 Se4 105.62(15) . .
Se5 Se4 Se3 114.89(16) . .
Se6 Se5 Se4 106.86(15) . .
Se5 Se6 Sn2 101.13(12) . .
C27A Se1A Sn2 106.3(10) . .
C27A Se1A Sn1 103.4(10) . .
Sn2 Se1A Sn1 150.2(8) . .
Se3A Se2A Sn1 152.1(13) . .
Se2A Se3A Se4A 100.2(13) . .
Se5A Se4A Se3A 100.4(14) . .
Se6A Se5A Se4A 100.9(13) . .
Se5A Se6A Sn2 144.3(12) . .
C21 N1 C1 118(2) . .
C21 N1 Sn1 117(2) . .
C1 N1 Sn1 106.5(16) . .
C32 N5 C7 124(2) . .
C32 N5 Sn2 114(2) . .
C7 N5 Sn2 104.1(16) . .
N1 C1 C2 112(2) . .
N4 C2 C1 111.4(18) . .
N5 C7 C8 111(2) . .
N8 C8 C7 109.0(19) . .
O1 C21 N1 122(2) . .
O1 C21 C22 113.7(19) . .
N1 C21 C22 121.7(18) . .
C23 C22 C27 117.7(17) . .
C23 C22 C21 118.9(18) . .
C27 C22 C21 123.3(17) . .
C24 C23 C22 124(2) . .
C25 C24 C23 116(2) . .
C25 C24 C28 127(2) . .
C23 C24 C28 116(2) . .
C24 C25 C26 123(2) . .
C25 C26 C27 119.2(17) . .
C25 C26 C32 119.1(18) . .
C27 C26 C32 121.3(17) . .
C22 C27 C26 119.5(16) . .
C30 C28 C31 109(2) . .
C30 C28 C29 110(2) . .
C31 C28 C29 110(2) . .
C30 C28 C24 111(2) . .
C31 C28 C24 109(3) . .
C29 C28 C24 108(2) . .
O4 C32 N5 119(2) . .
O4 C32 C26 117(2) . .
N5 C32 C26 123(2) . .
C41 N2 C3 114(2) . .
C41 N2 Sn1 131.4(19) . .
C3 N2 Sn1 113.2(15) . .
C52 N6 C9 112.4(19) . .
C52 N6 Sn2 134.9(17) . .
C9 N6 Sn2 110.6(15) . .
C41 O2 K1 137(3) . .
C52 O5 K2 131.6(18) . 2_646
N2 C3 C4 108(2) . .
N4 C4 C3 106.7(19) . .
N6 C9 C10 108(2) . .
N8 C10 C9 106.4(19) . .
O2 C41 N2 124(2) . .
O2 C41 C42 112.8(19) . .
N2 C41 C42 123.1(17) . .
C43 C42 C47 119.4(17) . .
C43 C42 C41 117.6(19) . .
C47 C42 C41 123.0(19) . .
C42 C43 C44 122(2) . .
C43 C44 C45 117(2) . .
C43 C44 C48 120(2) . .
C45 C44 C48 123(2) . .
C44 C45 C46 121(2) . .
C47 C46 C45 119.9(18) . .
C47 C46 C52 124.6(19) . .
C45 C46 C52 115.2(19) . .
C46 C47 C42 119.9(17) . .
C49 C48 C50 109(2) . .
C49 C48 C51 113(2) . .
C50 C48 C51 109(2) . .
C49 C48 C44 108(2) . .
C50 C48 C44 112(2) . .
C51 C48 C44 107(2) . .
O5 C52 N6 126(2) . .
O5 C52 C46 114(2) . .
N6 C52 C46 119(2) . .
C61 N3 C5 109.0(19) . .
C61 N3 Sn1 130.2(18) . .
C5 N3 Sn1 119.5(15) . .
C72 N7 C11 108(2) . .
C72 N7 Sn2 129(2) . .
C11 N7 Sn2 115.9(15) . .
C61 O3 K1 153(2) . 2_545
C72 O6 K2 139(2) . 1_545
N3 C5 C6 109.8(19) . .
N4 C6 C5 110.6(19) . .
N7 C11 C12 113(2) . .
N7 C11 K2 112.0(13) . 1_545
C12 C11 K2 134.9(17) . 1_545
N8 C12 C11 113(2) . .
O3 C61 N3 124(2) . .
O3 C61 C62 114.2(17) . .
N3 C61 C62 121.4(17) . .
C67 C62 C63 121.1(17) . .
C67 C62 C61 122.3(18) . .
C63 C62 C61 116.5(18) . .
C64 C63 C62 123(2) . .
C63 C64 C65 115(2) . .
C63 C64 C68 123(2) . .
C65 C64 C68 121(2) . .
C64 C65 C66 123(2) . .
C67 C66 C65 120.6(17) . .
C67 C66 C72 124.9(18) . .
C65 C66 C72 114.4(18) . .
C66 C67 C62 117.1(17) . .
C71 C68 C70 109(2) . .
C71 C68 C64 109(2) . .
C70 C68 C64 107(2) . .
C71 C68 C69 112(2) . .
C70 C68 C69 111(2) . .
C64 C68 C69 108(2) . .
O6 C72 N7 124(2) . .
O6 C72 C66 116(2) . .
N7 C72 C66 120(2) . .
C21A N1A C1A 127(3) . .
C21A N1A Sn1 123(3) . .
C1A N1A Sn1 103(2) . .
C32A N5A C7A 106(3) . .
C32A N5A Sn2 124(3) . .
C7A N5A Sn2 119(2) . .
N1A C1A C2A 111(3) . .
N4 C2A C1A 113(2) . .
N5A C7A C8A 112(2) . .
N8 C8A C7A 117(2) . .
O1A C21A N1A 122(3) . .
O1A C21A C22A 112(2) . .
N1A C21A C22A 125(2) . .
C27A C22A C23A 120(2) . .
C27A C22A C21A 120(2) . .
C23A C22A C21A 120(2) . .
C24A C23A C22A 124(2) . .
C23A C24A C25A 114(2) . .
C23A C24A C28A 125(3) . .
C25A C24A C28A 121(3) . .
C26A C25A C24A 124(2) . .
C25A C26A C27A 120(2) . .
C25A C26A C32A 119(2) . .
C27A C26A C32A 121(2) . .
C22A C27A C26A 117.6(19) . .
C22A C27A Se1A 110(3) . .
C26A C27A Se1A 103(3) . .
C30A C28A C31A 111(3) . .
C30A C28A C24A 112(3) . .
C31A C28A C24A 106(3) . .
C30A C28A C29A 108(2) . .
C31A C28A C29A 108(3) . .
C24A C28A C29A 111(3) . .
O4A C32A N5A 120(3) . .
O4A C32A C26A 116(2) . .
N5A C32A C26A 123(2) . .
C41A N2A C3A 115(3) . .
C41A N2A Sn1 136(2) . .
C3A N2A Sn1 106(2) . .
C52A N6A C9A 120(3) . .
C52A N6A Sn2 128(2) . .
C9A N6A Sn2 106.7(19) . .
C41A O2A K1 147(3) . .
C52A O5A K2 153(3) . 2_646
N2A C3A C4A 108(3) . .
N4 C4A C3A 109(2) . .
N6A C9A C10A 109(3) . .
N8 C10A C9A 108(2) . .
O2A C41A N2A 124(3) . .
O2A C41A C42A 116(2) . .
N2A C41A C42A 120(2) . .
C43A C42A C47A 120(2) . .
C43A C42A C41A 116(2) . .
C47A C42A C41A 124(2) . .
C44A C43A C42A 123(2) . .
C43A C44A C45A 116(3) . .
C43A C44A C48A 124(3) . .
C45A C44A C48A 119(3) . .
C44A C45A C46A 121(2) . .
C47A C46A C45A 121(2) . .
C47A C46A C52A 125(2) . .
C45A C46A C52A 114(2) . .
C46A C47A C42A 118.7(19) . .
C51A C48A C49A 111(3) . .
C51A C48A C50A 111(3) . .
C49A C48A C50A 110(2) . .
C51A C48A C44A 108(3) . .
C49A C48A C44A 110(3) . .
C50A C48A C44A 106(3) . .
O5A C52A N6A 128(3) . .
O5A C52A C46A 112(2) . .
N6A C52A C46A 120(2) . .
C61A N3A C5A 117(2) . .
C61A N3A Sn1 127(2) . .
C5A N3A Sn1 116.1(17) . .
C72A N7A C11A 116(2) . .
C72A N7A Sn2 129(2) . .
C11A N7A Sn2 115(2) . .
C61A O3A K1 140(3) . 2_545
C72A O6A K2 144(3) . 1_545
N3A C5A C6A 112(2) . .
N4 C6A C5A 109(2) . .
N7A C11A C12A 112(2) . .
N7A C11A K2 105.2(18) . 1_545
C12A C11A K2 141(2) . 1_545
N8 C12A C11A 108(2) . .
O3A C61A N3A 126(3) . .
O3A C61A C62A 111(2) . .
N3A C61A C62A 123(2) . .
C67A C62A C63A 120(2) . .
C67A C62A C61A 125(2) . .
C63A C62A C61A 116(2) . .
C64A C63A C62A 124(2) . .
C63A C64A C65A 115(2) . .
C63A C64A C68A 120(3) . .
C65A C64A C68A 124(3) . .
C64A C65A C66A 122(2) . .
C67A C66A C65A 121(2) . .
C67A C66A C72A 122(2) . .
C65A C66A C72A 117(2) . .
C62A C67A C66A 118.2(19) . .
C71A C68A C70A 112(2) . .
C71A C68A C69A 111(2) . .
C70A C68A C69A 108(2) . .
C71A C68A C64A 107(3) . .
C70A C68A C64A 111(3) . .
C69A C68A C64A 107(3) . .
O6A C72A N7A 124(3) . .
O6A C72A C66A 115(2) . .
N7A C72A C66A 121(2) . .
C6 N4 C4 108.7(17) . .
C6A N4 C4A 112(2) . .
C6A N4 C2A 112(2) . .
C4A N4 C2A 110(2) . .
C6 N4 C2 111.1(18) . .
C4 N4 C2 110.8(18) . .
C6 N4 Sn1 108.9(14) . .
C6A N4 Sn1 106.0(16) . .
C4 N4 Sn1 107.8(13) . .
C4A N4 Sn1 108.5(15) . .
C2A N4 Sn1 108.3(14) . .
C2 N4 Sn1 109.4(12) . .
C12 N8 C8 110.8(19) . .
C8A N8 C10A 113(2) . .
C8A N8 C12A 107(2) . .
C10A N8 C12A 112(2) . .
C12 N8 C10 108.6(17) . .
C8 N8 C10 111.2(19) . .
C8A N8 Sn2 112.4(14) . .
C12 N8 Sn2 107.8(14) . .
C8 N8 Sn2 110.0(12) . .
C10A N8 Sn2 107.6(15) . .
C12A N8 Sn2 104.7(16) . .
C10 N8 Sn2 108.3(13) . .
O2A K1 O3A 108.7(13) . 2
O3 K1 O2 100.0(11) 2 .
O3 K1 O1S 126.1(9) 2 .
O2A K1 O1S 123.0(11) . .
O3A K1 O1S 126.4(10) 2 .
O2 K1 O1S 123.8(9) . .
O3 K1 O2S 79.1(10) 2 .
O2A K1 O2S 85.5(15) . .
O3A K1 O2S 90.6(11) 2 .
O2 K1 O2S 78.0(11) . .
O1S K1 O2S 81.1(7) . .
O3 K1 K2 99.3(7) 2 .
O2A K1 K2 114.3(12) . .
O3A K1 K2 106.8(8) 2 .
O2 K1 K2 109.2(9) . .
O1S K1 K2 41.1(5) . .
O2S K1 K2 41.1(4) . .
O5A K2 O6A 115.3(13) 2_656 1_565
O6 K2 O5 110.4(8) 1_565 2_656
O5A K2 O2S 113.7(10) 2_656 .
O6A K2 O2S 130.6(11) 1_565 .
O6 K2 O2S 133.5(9) 1_565 .
O5 K2 O2S 116.0(8) 2_656 .
O5A K2 O1S 67.3(12) 2_656 .
O6A K2 O1S 112.3(12) 1_565 .
O6 K2 O1S 101.5(10) 1_565 .
O5 K2 O1S 90.1(8) 2_656 .
O2S K2 O1S 81.6(7) . .
O6 K2 C11 48.3(8) 1_565 1_565
O5 K2 C11 63.1(7) 2_656 1_565
O2S K2 C11 168.1(11) . 1_565
O1S K2 C11 110.0(10) . 1_565
O5A K2 C11A 69.6(12) 2_656 1_565
O6A K2 C11A 50.7(10) 1_565 1_565
O2S K2 C11A 164.2(14) . 1_565
O1S K2 C11A 113.2(14) . 1_565
O5A K2 K1 96.7(11) 2_656 .
O6A K2 K1 125.6(9) 1_565 .
O6 K2 K1 119.1(7) 1_565 .
O5 K2 K1 114.0(5) 2_656 .
O2S K2 K1 41.4(5) . .
O1S K2 K1 41.4(4) . .
C11 K2 K1 150.5(10) 1_565 .
C11A K2 K1 154.1(14) 1_565 .
K2 O1S K1 97.5(7) . .
K2 O2S K1 97.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N3 2.235(16) .
Sn1 N1A 2.24(2) .
Sn1 N2 2.243(16) .
Sn1 N1 2.243(17) .
Sn1 N3A 2.245(19) .
Sn1 N2A 2.250(19) .
Sn1 N4 2.354(14) .
Sn1 Se2A 2.418(17) .
Sn1 Se1 2.5784(19) .
Sn1 Se1A 2.597(11) .
Sn1 Se2 2.727(3) .
Sn2 N5A 2.23(2) .
Sn2 N7A 2.239(19) .
Sn2 N5 2.241(18) .
Sn2 N7 2.248(17) .
Sn2 N6 2.251(16) .
Sn2 N6A 2.256(19) .
Sn2 N8 2.343(14) .
Sn2 Se6A 2.420(17) .
Sn2 Se1A 2.507(11) .
Sn2 Se1 2.605(2) .
Sn2 Se6 2.710(3) .
Se2 Se3 2.331(4) .
Se3 Se4 2.338(4) .
Se4 Se5 2.336(5) .
Se5 Se6 2.323(4) .
Se1A C27A 2.27(6) .
Se2A Se3A 2.22(2) .
Se3A Se4A 2.34(2) .
Se4A Se5A 2.34(2) .
Se5A Se6A 2.26(2) .
N1 C21 1.285(19) .
N1 C1 1.48(2) .
N5 C32 1.30(2) .
N5 C7 1.47(2) .
O1 C21 1.267(19) .
O4 C32 1.27(2) .
C1 C2 1.53(2) .
C2 N4 1.495(19) .
C7 C8 1.53(2) .
C8 N8 1.47(2) .
C21 C22 1.476(19) .
C22 C23 1.401(19) .
C22 C27 1.402(19) .
C23 C24 1.39(2) .
C24 C25 1.38(2) .
C24 C28 1.56(3) .
C25 C26 1.39(2) .
C26 C27 1.420(19) .
C26 C32 1.505(19) .
C28 C30 1.51(2) .
C28 C31 1.51(2) .
C28 C29 1.52(2) .
N2 C41 1.302(19) .
N2 C3 1.49(2) .
N6 C52 1.305(19) .
N6 C9 1.49(2) .
O2 C41 1.259(18) .
O2 K1 2.70(3) .
O5 C52 1.274(19) .
O5 K2 2.68(2) 2_646
C3 C4 1.53(2) .
C4 N4 1.475(19) .
C9 C10 1.52(2) .
C10 N8 1.486(19) .
C41 C42 1.479(19) .
C42 C43 1.39(2) .
C42 C47 1.393(19) .
C43 C44 1.39(2) .
C44 C45 1.40(2) .
C44 C48 1.57(3) .
C45 C46 1.41(2) .
C46 C47 1.368(19) .
C46 C52 1.486(19) .
C48 C49 1.51(2) .
C48 C50 1.52(2) .
C48 C51 1.52(2) .
N3 C61 1.297(18) .
N3 C5 1.49(2) .
N7 C72 1.318(19) .
N7 C11 1.48(2) .
O3 C61 1.279(19) .
O3 K1 2.53(3) 2_545
O6 C72 1.264(19) .
O6 K2 2.64(3) 1_545
C5 C6 1.52(2) .
C6 N4 1.464(19) .
C11 C12 1.51(2) .
C11 K2 3.30(3) 1_545
C12 N8 1.466(19) .
C61 C62 1.481(19) .
C62 C67 1.391(18) .
C62 C63 1.39(2) .
C63 C64 1.39(2) .
C64 C65 1.39(2) .
C64 C68 1.52(3) .
C65 C66 1.40(2) .
C66 C67 1.376(19) .
C66 C72 1.473(19) .
C68 C71 1.50(2) .
C68 C70 1.52(2) .
C68 C69 1.53(2) .
N1A C21A 1.29(2) .
N1A C1A 1.49(2) .
N5A C32A 1.29(2) .
N5A C7A 1.47(2) .
O1A C21A 1.26(2) .
O4A C32A 1.27(2) .
C1A C2A 1.53(2) .
C2A N4 1.48(2) .
C7A C8A 1.50(2) .
C8A N8 1.46(2) .
C21A C22A 1.48(2) .
C22A C27A 1.38(2) .
C22A C23A 1.40(2) .
C23A C24A 1.39(2) .
C24A C25A 1.39(2) .
C24A C28A 1.52(4) .
C25A C26A 1.39(2) .
C26A C27A 1.41(2) .
C26A C32A 1.49(2) .
C28A C30A 1.51(2) .
C28A C31A 1.52(2) .
C28A C29A 1.53(2) .
N2A C41A 1.31(2) .
N2A C3A 1.49(2) .
N6A C52A 1.30(2) .
N6A C9A 1.49(2) .
O2A C41A 1.26(2) .
O2A K1 2.57(4) .
O5A C52A 1.27(2) .
O5A K2 2.46(3) 2_646
C3A C4A 1.53(2) .
C4A N4 1.48(2) .
C9A C10A 1.53(2) .
C10A N8 1.47(2) .
C41A C42A 1.48(2) .
C42A C43A 1.39(2) .
C42A C47A 1.39(2) .
C43A C44A 1.39(2) .
C44A C45A 1.39(2) .
C44A C48A 1.56(4) .
C45A C46A 1.41(2) .
C46A C47A 1.37(2) .
C46A C52A 1.49(2) .
C48A C51A 1.51(2) .
C48A C49A 1.51(2) .
C48A C50A 1.52(2) .
N3A C61A 1.30(2) .
N3A C5A 1.49(2) .
N7A C72A 1.31(2) .
N7A C11A 1.48(2) .
O3A C61A 1.27(2) .
O3A K1 2.68(4) 2_545
O6A C72A 1.27(2) .
O6A K2 2.53(4) 1_545
C5A C6A 1.52(2) .
C6A N4 1.47(2) .
C11A C12A 1.53(2) .
C11A K2 3.42(4) 1_545
C12A N8 1.48(2) .
C61A C62A 1.48(2) .
C62A C67A 1.38(2) .
C62A C63A 1.40(2) .
C63A C64A 1.39(2) .
C64A C65A 1.40(2) .
C64A C68A 1.53(4) .
C65A C66A 1.40(2) .
C66A C67A 1.38(2) .
C66A C72A 1.47(2) .
C68A C71A 1.50(2) .
C68A C70A 1.52(2) .
C68A C69A 1.52(2) .
K1 O3 2.53(3) 2
K1 O3A 2.68(4) 2
K1 O1S 2.735(18) .
K1 O2S 2.74(2) .
K1 K2 4.102(11) .
K2 O5A 2.46(3) 2_656
K2 O6A 2.53(4) 1_565
K2 O6 2.64(3) 1_565
K2 O5 2.68(2) 2_656
K2 O2S 2.720(19) .
K2 O1S 2.72(2) .
K2 C11 3.30(3) 1_565
K2 C11A 3.42(4) 1_565
