#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315838.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_4315838
loop_
_publ_author_name
'Zohreh Hassanzadeh Fard'
'Małgorzata Hołyńska'
'Stefanie Dehnen'
_publ_section_title
;
 Organotin Chalcogenide Salts: Synthesis, Characterization, and Extended
 Crystal Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5748
_journal_page_last               5752
_journal_paper_doi               10.1021/ic100700f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '(C20 H35 Na O14 Se8 Sn6),3(H2O)'
_chemical_formula_sum            'C20 H41 Na O17 Se8 Sn6'
_chemical_formula_weight         1920.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.34(3)
_cell_angle_beta                 106.15(3)
_cell_angle_gamma                105.18(3)
_cell_formula_units_Z            2
_cell_length_a                   10.964(3)
_cell_length_b                   15.478(4)
_cell_length_c                   15.943(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.04
_cell_volume                     2385.3(14)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  IPDS2
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    9.262
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.94
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                6259
_reflns_number_total             7899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100700f_si_003.cif
_cod_data_source_block           zh120ab
_cod_original_cell_volume        2385.3(11)
_cod_database_code               4315838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.3039(3) 0.08890(19) 0.19836(16) 0.0311(6) Uani 1 1 d . . .
Sn1 Sn 0.09841(5) -0.37389(3) 0.40443(3) 0.02197(11) Uani 1 1 d . . .
Sn2 Sn 0.01513(5) -0.20782(3) 0.29970(3) 0.02304(11) Uani 1 1 d . . .
Sn3 Sn 0.03218(5) -0.18238(3) 0.53156(3) 0.02304(11) Uani 1 1 d . . .
Sn4 Sn 0.89789(5) 0.31156(3) 0.08851(3) 0.02396(11) Uani 1 1 d . . .
Sn5 Sn 0.62282(5) 0.32196(3) 0.16460(3) 0.02401(11) Uani 1 1 d . . .
Sn6 Sn 0.60187(5) 0.33227(3) -0.06205(3) 0.02800(12) Uani 1 1 d . . .
Se1 Se 0.17472(8) -0.30001(5) 0.29270(5) 0.03243(18) Uani 1 1 d . . .
Se2 Se 0.08804(8) -0.06928(5) 0.44247(4) 0.03131(17) Uani 1 1 d . . .
Se3 Se 0.20498(7) -0.26424(5) 0.56813(4) 0.02706(16) Uani 1 1 d . . .
Se4 Se -0.12552(7) -0.32268(5) 0.37436(4) 0.02234(14) Uani 1 1 d . . .
Se5 Se 0.79013(7) 0.23532(5) 0.18793(4) 0.02754(16) Uani 1 1 d . . .
Se6 Se 0.43777(7) 0.25386(6) 0.00687(4) 0.03276(17) Uani 1 1 d . . .
Se7 Se 0.76673(7) 0.24719(5) -0.08341(4) 0.02964(17) Uani 1 1 d . . .
Se8 Se 0.78275(7) 0.44640(5) 0.10502(4) 0.02779(16) Uani 1 1 d . . .
O1 O 0.3302(6) -0.5526(4) 0.4298(4) 0.0447(14) Uani 1 1 d . . .
H1O1 H 0.3039 -0.6003 0.4460 0.067 Uiso 1 1 calc R . .
O2 O 0.2735(5) -0.4273(4) 0.4238(3) 0.0322(11) Uani 1 1 d . . .
O3 O 0.0978(5) -0.0451(3) 0.1288(3) 0.0297(11) Uani 1 1 d . . .
O4 O 0.1278(5) -0.1030(3) 0.2470(3) 0.0267(10) Uani 1 1 d . . .
O5 O 0.1702(5) 0.0145(3) 0.7942(3) 0.0367(12) Uani 1 1 d . . .
H1O5 H 0.1267 0.0513 0.7998 0.055 Uiso 1 1 d D . .
O6 O 0.1630(5) -0.0664(3) 0.6600(3) 0.0322(12) Uani 1 1 d . . .
O7 O 0.1719(5) 0.1610(4) 0.1107(3) 0.0347(12) Uani 1 1 d . . .
O8 O -0.0168(5) 0.1949(3) 0.0754(3) 0.0283(11) Uani 1 1 d . . .
O9 O 0.4032(5) 0.2312(3) 0.3269(3) 0.0318(11) Uani 1 1 d . . .
O10 O 0.4938(4) 0.2289(3) 0.2189(3) 0.0246(10) Uani 1 1 d . . .
O11 O 0.4172(5) 0.2391(4) -0.3514(3) 0.0374(12) Uani 1 1 d . . .
HO11 H 0.4262 0.1860 -0.3614 0.056 Uiso 1 1 calc R . .
O12 O 0.4688(5) 0.2382(4) -0.2069(3) 0.0346(12) Uani 1 1 d . . .
C1 C -0.0027(7) -0.5211(5) 0.3728(4) 0.0276(15) Uani 1 1 d . . .
H1A H -0.0682 -0.5311 0.4049 0.033 Uiso 1 1 calc R . .
H1B H -0.0535 -0.5489 0.3060 0.033 Uiso 1 1 calc R . .
C2 C 0.0988(8) -0.5695(5) 0.4023(5) 0.0348(17) Uani 1 1 d . . .
H2A H 0.0938 -0.5835 0.4593 0.042 Uiso 1 1 calc R . .
H2B H 0.0711 -0.6305 0.3543 0.042 Uiso 1 1 calc R . .
C3 C 0.2442(7) -0.5153(5) 0.4193(4) 0.0279(16) Uani 1 1 d . . .
C4 C -0.1423(7) -0.2298(5) 0.1732(4) 0.0289(16) Uani 1 1 d . . .
H4A H -0.1944 -0.2977 0.1430 0.035 Uiso 1 1 calc R . .
H4B H -0.2050 -0.1968 0.1846 0.035 Uiso 1 1 calc R . .
C5 C -0.0698(7) -0.1892(5) 0.1129(4) 0.0275(15) Uani 1 1 d . . .
H5A H -0.0480 -0.2397 0.0769 0.033 Uiso 1 1 calc R . .
H5B H -0.1332 -0.1706 0.0688 0.033 Uiso 1 1 calc R . .
C6 C 0.0578(7) -0.1060(5) 0.1638(4) 0.0250(15) Uani 1 1 d . . .
C7 C -0.1094(7) -0.1773(5) 0.6008(4) 0.0273(15) Uani 1 1 d . . .
H7A H -0.1783 -0.1537 0.5681 0.033 Uiso 1 1 calc R . .
H7B H -0.1562 -0.2413 0.6009 0.033 Uiso 1 1 calc R . .
C8 C -0.0354(8) -0.1130(5) 0.6981(4) 0.0389(19) Uani 1 1 d . . .
H8A H -0.0338 -0.1525 0.7395 0.047 Uiso 1 1 calc R . .
H8B H -0.0886 -0.0728 0.7122 0.047 Uiso 1 1 calc R . .
C9 C 0.1085(7) -0.0493(5) 0.7212(4) 0.0288(16) Uani 1 1 d . . .
C10 C 0.1101(7) 0.3884(5) 0.1383(5) 0.0380(18) Uani 1 1 d . . .
H10A H 0.1339 0.4152 0.0915 0.046 Uiso 1 1 calc R . .
H10B H 0.1346 0.4410 0.1946 0.046 Uiso 1 1 calc R . .
C11 C 0.1896(8) 0.3212(6) 0.1597(5) 0.045(2) Uani 1 1 d . . .
H11A H 0.2711 0.3388 0.1430 0.054 Uiso 1 1 calc R . .
H11B H 0.2204 0.3313 0.2267 0.054 Uiso 1 1 calc R . .
C12 C 0.1129(7) 0.2195(5) 0.1118(4) 0.0284(16) Uani 1 1 d . . .
C13 C 0.6026(8) 0.4256(5) 0.2676(4) 0.0308(16) Uani 1 1 d . . .
H13A H 0.6911 0.4762 0.3028 0.037 Uiso 1 1 calc R . .
H13B H 0.5379 0.4541 0.2385 0.037 Uiso 1 1 calc R . .
C14 C 0.5514(7) 0.3776(5) 0.3321(4) 0.0280(15) Uani 1 1 d . . .
H14A H 0.6297 0.3890 0.3874 0.034 Uiso 1 1 calc R . .
H14B H 0.4907 0.4077 0.3520 0.034 Uiso 1 1 calc R . .
C15 C 0.4764(7) 0.2724(5) 0.2913(4) 0.0242(15) Uani 1 1 d . . .
C16 C 0.5647(9) 0.4317(6) -0.1327(4) 0.0385(19) Uani 1 1 d . . .
H16A H 0.4860 0.4477 -0.1250 0.046 Uiso 1 1 calc R . .
H16B H 0.6444 0.4902 -0.1073 0.046 Uiso 1 1 calc R . .
C17 C 0.5370(9) 0.3868(5) -0.2340(5) 0.0392(19) Uani 1 1 d . . .
H17A H 0.4790 0.4148 -0.2707 0.047 Uiso 1 1 calc R . .
H17B H 0.6237 0.4023 -0.2448 0.047 Uiso 1 1 calc R . .
C18 C 0.4696(7) 0.2820(5) -0.2676(4) 0.0301(16) Uani 1 1 d . . .
C01 C 0.4212(10) 0.0666(7) 0.4123(6) 0.057(2) Uani 1 1 d . . .
H01A H 0.5111 0.1147 0.4342 0.086 Uiso 1 1 calc R . .
H01B H 0.4216 0.0238 0.4496 0.086 Uiso 1 1 calc R . .
H01C H 0.3545 0.0969 0.4175 0.086 Uiso 1 1 calc R . .
O01 O 0.3871(6) 0.0147(4) 0.3189(4) 0.0495(14) Uani 1 1 d . . .
H1M H 0.3104 -0.0269 0.3003 0.074 Uiso 1 1 calc R . .
C02 C 0.5165(9) 0.0038(7) 0.1204(7) 0.068(3) Uani 1 1 d . . .
H02A H 0.5460 0.0373 0.0799 0.102 Uiso 1 1 calc R . .
H02B H 0.5327 -0.0562 0.1097 0.102 Uiso 1 1 calc R . .
H02C H 0.5674 0.0424 0.1846 0.102 Uiso 1 1 calc R . .
O02 O 0.3761(5) -0.0134(4) 0.1016(4) 0.0449(14) Uani 1 1 d . . .
H02 H 0.3326 -0.0705 0.0725 0.067 Uiso 1 1 calc R . .
O2W O 0.8490(6) 0.0008(4) 0.0376(3) 0.0540(16) Uani 1 1 d . . .
H1W2 H 0.8442 -0.0138 0.0847 0.081 Uiso 1 1 d D . .
H2W2 H 0.7717 0.0023 0.0123 0.081 Uiso 1 1 d . . .
O3W O 0.6035(8) 0.9407(5) 0.3273(6) 0.090(2) Uani 1 1 d . . .
H1W3 H 0.5424 0.9617 0.3342 0.135 Uiso 1 1 d . . .
H2W3 H 0.6358 0.9120 0.2932 0.135 Uiso 1 1 d . . .
O1W O 0.5526(6) -0.3302(4) 0.4885(4) 0.0492(14) Uani 1 1 d . . .
H1W1 H 0.4691 -0.3577 0.4738 0.074 Uiso 1 1 d . . .
H2W1 H 0.5891 -0.3018 0.4577 0.074 Uiso 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'
O O 0.0106 0.0060 '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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O7 Na1 O3 83.03(19) . . ?
O7 Na1 O9 90.46(19) . . ?
O3 Na1 O9 138.54(17) . . ?
O7 Na1 O10 83.45(18) . . ?
O3 Na1 O10 161.60(17) . . ?
O9 Na1 O10 53.93(14) . . ?
O7 Na1 C15 83.8(2) . . ?
O3 Na1 C15 159.66(19) . . ?
O9 Na1 C15 26.33(15) . . ?
O10 Na1 C15 27.89(14) . . ?
C1 Sn1 O2 78.8(2) . . ?
C1 Sn1 Se1 123.59(16) . . ?
O2 Sn1 Se1 87.92(12) . . ?
C1 Sn1 Se3 121.99(17) . . ?
O2 Sn1 Se3 90.99(12) . . ?
Se1 Sn1 Se3 112.71(4) . . ?
C1 Sn1 Se4 97.09(18) . . ?
O2 Sn1 Se4 175.79(13) . . ?
Se1 Sn1 Se4 93.49(3) . . ?
Se3 Sn1 Se4 92.13(4) . . ?
C4 Sn2 O4 80.6(2) . . ?
C4 Sn2 Se2 123.76(18) . . ?
O4 Sn2 Se2 84.71(11) . . ?
C4 Sn2 Se1 117.15(17) . . ?
O4 Sn2 Se1 91.11(11) . . ?
Se2 Sn2 Se1 117.13(4) . . ?
C4 Sn2 Se4 100.29(18) . . ?
O4 Sn2 Se4 174.78(10) . . ?
Se2 Sn2 Se4 90.55(4) . . ?
Se1 Sn2 Se4 93.00(3) . . ?
C7 Sn3 O6 79.6(2) . . ?
C7 Sn3 Se2 121.78(18) . . ?
O6 Sn3 Se2 88.35(12) . . ?
C7 Sn3 Se3 123.15(18) . . ?
O6 Sn3 Se3 87.53(13) . . ?
Se2 Sn3 Se3 112.78(3) . . ?
C7 Sn3 Se4 100.91(19) . . ?
O6 Sn3 Se4 179.42(12) . . ?
Se2 Sn3 Se4 91.15(4) . . ?
Se3 Sn3 Se4 92.41(4) . . ?
C10 Sn4 O8 78.4(2) 1_655 1_655 ?
C10 Sn4 Se5 120.8(2) 1_655 . ?
O8 Sn4 Se5 84.91(11) 1_655 . ?
C10 Sn4 Se7 119.7(2) 1_655 . ?
O8 Sn4 Se7 88.81(12) 1_655 . ?
Se5 Sn4 Se7 116.21(4) . . ?
C10 Sn4 Se8 104.3(2) 1_655 . ?
O8 Sn4 Se8 176.92(12) 1_655 . ?
Se5 Sn4 Se8 92.47(3) . . ?
Se7 Sn4 Se8 90.90(4) . . ?
C13 Sn5 O10 79.8(2) . . ?
C13 Sn5 Se5 127.0(2) . . ?
O10 Sn5 Se5 90.80(11) . . ?
C13 Sn5 Se6 118.3(2) . . ?
O10 Sn5 Se6 90.25(12) . . ?
Se5 Sn5 Se6 113.75(4) . . ?
C13 Sn5 Se8 96.73(19) . . ?
O10 Sn5 Se8 176.55(10) . . ?
Se5 Sn5 Se8 91.24(3) . . ?
Se6 Sn5 Se8 91.47(4) . . ?
C16 Sn6 O12 77.2(2) . . ?
C16 Sn6 Se6 121.7(2) . . ?
O12 Sn6 Se6 92.62(12) . . ?
C16 Sn6 Se7 122.23(19) . . ?
O12 Sn6 Se7 84.85(13) . . ?
Se6 Sn6 Se7 113.43(3) . . ?
C16 Sn6 Se8 102.1(2) . . ?
O12 Sn6 Se8 174.09(11) . . ?
Se6 Sn6 Se8 92.66(4) . . ?
Se7 Sn6 Se8 90.62(4) . . ?
Sn1 Se1 Sn2 88.25(3) . . ?
Sn2 Se2 Sn3 89.76(4) . . ?
Sn1 Se3 Sn3 89.46(4) . . ?
Sn3 Se4 Sn1 82.59(4) . . ?
Sn3 Se4 Sn2 82.51(4) . . ?
Sn1 Se4 Sn2 80.65(3) . . ?
Sn4 Se5 Sn5 89.83(3) . . ?
Sn6 Se6 Sn5 90.16(4) . . ?
Sn4 Se7 Sn6 89.82(4) . . ?
Sn4 Se8 Sn6 83.07(4) . . ?
Sn4 Se8 Sn5 81.64(3) . . ?
Sn6 Se8 Sn5 82.13(4) . . ?
C3 O1 H1O1 109.5 . . ?
C3 O2 Sn1 115.2(4) . . ?
C6 O3 Na1 126.4(4) . . ?
C6 O4 Sn2 113.2(4) . . ?
C9 O5 H1O5 109.5 . . ?
C9 O6 Sn3 116.0(4) . . ?
C12 O7 Na1 146.7(4) . . ?
C12 O8 Sn4 116.1(4) . 1_455 ?
C15 O9 Na1 93.3(4) . . ?
C15 O10 Sn5 114.7(4) . . ?
C15 O10 Na1 89.1(4) . . ?
Sn5 O10 Na1 152.17(19) . . ?
C18 O11 HO11 109.5 . . ?
C18 O12 Sn6 112.9(4) . . ?
C2 C1 Sn1 110.4(5) . . ?
C2 C1 H1A 109.6 . . ?
Sn1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
Sn1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C1 116.0(6) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O1 C3 O2 121.8(7) . . ?
O1 C3 C2 121.2(7) . . ?
O2 C3 C2 117.0(6) . . ?
C5 C4 Sn2 105.6(4) . . ?
C5 C4 H4A 110.6 . . ?
Sn2 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
Sn2 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 C4 115.5(5) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
O3 C6 O4 121.7(7) . . ?
O3 C6 C5 122.2(6) . . ?
O4 C6 C5 116.1(6) . . ?
C8 C7 Sn3 109.5(5) . . ?
C8 C7 H7A 109.8 . . ?
Sn3 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
Sn3 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 117.1(5) . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
O5 C9 O6 121.9(7) . . ?
O5 C9 C8 121.8(5) . . ?
O6 C9 C8 116.3(6) . . ?
C11 C10 Sn4 109.3(5) . 1_455 ?
C11 C10 H10A 109.8 . . ?
Sn4 C10 H10A 109.8 1_455 . ?
C11 C10 H10B 109.8 . . ?
Sn4 C10 H10B 109.8 1_455 . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 115.3(7) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O7 C12 O8 122.2(7) . . ?
O7 C12 C11 120.7(7) . . ?
O8 C12 C11 117.1(6) . . ?
C14 C13 Sn5 108.4(4) . . ?
C14 C13 H13A 110.0 . . ?
Sn5 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
Sn5 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C13 115.3(5) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O9 C15 O10 122.4(6) . . ?
O9 C15 C14 120.3(5) . . ?
O10 C15 C14 117.3(5) . . ?
O9 C15 Na1 60.4(4) . . ?
O10 C15 Na1 63.1(3) . . ?
C14 C15 Na1 169.9(5) . . ?
C17 C16 Sn6 107.9(4) . . ?
C17 C16 H16A 110.1 . . ?
Sn6 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
Sn6 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C16 114.3(5) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O11 C18 O12 121.7(7) . . ?
O11 C18 C17 120.4(6) . . ?
O12 C18 C17 117.9(6) . . ?
O01 C01 H01A 109.5 . . ?
O01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
O01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C01 O01 H1M 109.5 . . ?
O02 C02 H02A 109.5 . . ?
O02 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
O02 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C02 O02 H02 109.5 . . ?
H1W2 O2W H2W2 103.5 . . ?
H1W3 O3W H2W3 150.3 . . ?
H1W1 O1W H2W1 125.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O7 2.383(5) . ?
Na1 O3 2.409(6) . ?
Na1 O9 2.411(5) . ?
Na1 O10 2.469(5) . ?
Na1 C15 2.769(8) . ?
Sn1 C1 2.133(7) . ?
Sn1 O2 2.252(4) . ?
Sn1 Se1 2.5257(10) . ?
Sn1 Se3 2.5355(15) . ?
Sn1 Se4 2.7226(11) . ?
Sn2 C4 2.151(7) . ?
Sn2 O4 2.230(4) . ?
Sn2 Se2 2.5341(14) . ?
Sn2 Se1 2.5413(10) . ?
Sn2 Se4 2.7286(11) . ?
Sn3 C7 2.148(5) . ?
Sn3 O6 2.218(5) . ?
Sn3 Se2 2.5381(11) . ?
Sn3 Se3 2.5483(11) . ?
Sn3 Se4 2.6988(17) . ?
Sn4 C10 2.140(8) 1_655 ?
Sn4 O8 2.239(4) 1_655 ?
Sn4 Se5 2.5323(10) . ?
Sn4 Se7 2.5422(14) . ?
Sn4 Se8 2.7108(11) . ?
Sn5 C13 2.141(6) . ?
Sn5 O10 2.230(4) . ?
Sn5 Se5 2.5344(10) . ?
Sn5 Se6 2.5416(16) . ?
Sn5 Se8 2.7616(12) . ?
Sn6 C16 2.149(7) . ?
Sn6 O12 2.271(5) . ?
Sn6 Se6 2.5383(11) . ?
Sn6 Se7 2.5524(10) . ?
Sn6 Se8 2.7136(18) . ?
O1 C3 1.220(8) . ?
O1 H1O1 0.8400 . ?
O2 C3 1.297(8) . ?
O3 C6 1.239(8) . ?
O4 C6 1.319(8) . ?
O5 C9 1.228(8) . ?
O5 H1O5 0.8385 . ?
O6 C9 1.295(7) . ?
O7 C12 1.242(8) . ?
O8 C12 1.291(8) . ?
O8 Sn4 2.239(4) 1_455 ?
O9 C15 1.230(7) . ?
O10 C15 1.295(6) . ?
O11 C18 1.245(8) . ?
O11 HO11 0.8400 . ?
O12 C18 1.295(8) . ?
C1 C2 1.523(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.510(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.540(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.500(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.507(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.555(10) . ?
C10 Sn4 2.140(8) 1_455 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.485(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.534(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.523(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.498(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C01 O01 1.422(10) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
O01 H1M 0.8400 . ?
C02 O02 1.422(10) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
O02 H02 0.8400 . ?
O2W H1W2 0.8406 . ?
O2W H2W2 0.8406 . ?
O3W H1W3 0.8410 . ?
O3W H2W3 0.8395 . ?
O1W H1W1 0.8421 . ?
O1W H2W1 0.8395 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O1 O1W 0.84 2.27 2.816(8) 123 2_646
O11 HO11 O3W 0.84 2.11 2.849(9) 146 2_665
O01 H1M O4 0.84 1.87 2.701(8) 168 .
O2W H1W2 O5 0.84 1.98 2.803(6) 165 2_656
O2W H2W2 O02 0.84 2.14 2.906(8) 151 2_655
O3W H1W3 O01 0.84 2.05 2.877(9) 166 1_565
O3W H2W3 O12 0.84 2.23 2.777(9) 123 2_665
O1W H1W1 O2 0.84 1.97 2.804(8) 173 .
O1W H2W1 O11 0.84 2.12 2.890(7) 152 2_655
