#------------------------------------------------------------------------------
#$Date: 2021-03-03 22:07:24 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518520.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_4518520
loop_
_publ_author_name
'Li, Wei-An'
'Li, Jian-Rong'
'Zhang, Bo'
'Sun, Hai-Yan'
'Jin, Jian-Ce'
'Huang, Xiao-Ying'
'Feng, Mei-Ling'
_publ_section_title
;
 Layered Thiostannates with Distinct Arrangements of Mixed Cations for the
 Selective Capture of Cs⁺, Sr²⁺, and Eu³⁺
 Ions.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              10191
_journal_page_last               10201
_journal_paper_doi               10.1021/acsami.0c22690
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         '0.75(C H6 N),1.25(C9 H17 N2),Sn3 S7,(H2 O)'
_chemical_formula_sum            'C12 H27.75 N3.25 O S7 Sn3'
_chemical_formula_weight         814.11
_chemical_melting_point          ?
_chemical_name_common            none
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            16
_cell_length_a                   26.2298(7)
_cell_length_b                   26.2298(7)
_cell_length_c                   17.6575(7)
_cell_measurement_reflns_used    13734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4690
_cell_measurement_theta_min      2.5070
_cell_volume                     10520.8(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.782
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.870
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7907
_reflns_number_total             9504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c22690_si_002.cif
_cod_data_source_block           x_Sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10520.8(7)
_cod_database_code               4518520
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_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 0.05546(2) 0.28439(2) 0.00913(3) 0.01737(11) Uani 1 1 d . . . . .
Sn2 Sn 0.19760(2) 0.29569(2) 0.00871(3) 0.01756(11) Uani 1 1 d . . . . .
Sn3 Sn 0.18538(2) 0.42578(2) 0.00684(3) 0.01650(11) Uani 1 1 d . . . . .
Sn4 Sn 0.27161(2) 0.57826(2) -0.01081(3) 0.01701(10) Uani 1 1 d . . . . .
S1 S 0.14556(7) 0.33440(8) -0.08035(9) 0.0160(3) Uani 1 1 d . . . . .
S2 S 0.10157(9) 0.23296(10) 0.06529(12) 0.0260(4) Uani 1 1 d . . . . .
S3 S 0.08792(9) 0.38095(9) 0.06315(11) 0.0251(4) Uani 1 1 d . . . . .
S4 S 0.24934(9) 0.39362(9) 0.06225(11) 0.0244(4) Uani 1 1 d . . . . .
S5 S 0.24719(10) 0.25742(10) 0.09617(11) 0.0286(5) Uani 1 1 d . . . . .
S6 S 0.23447(9) 0.26718(9) -0.09721(10) 0.0244(4) Uani 1 1 d . . . . .
S7 S 0.22665(10) 0.51395(9) 0.09437(11) 0.0266(4) Uani 1 1 d . . . . .
S8 S 0.21415(9) 0.49095(8) -0.09915(11) 0.0235(4) Uani 1 1 d . . . . .
S9 S 0.333333 0.666667 0.07834(17) 0.0182(6) Uani 1 3 d S T P . .
S10 S 0.36401(9) 0.59682(9) -0.06717(11) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.3486(5) 0.4248(4) -0.1886(4) 0.057(2) Uani 1 1 d D U . . .
C1 C 0.3637(6) 0.3830(5) -0.2140(6) 0.063(3) Uani 1 1 d D U . . .
H1A H 0.372354 0.358889 -0.182544 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3391(9) 0.4490(8) -0.250000 0.057(3) Uani 1 2 d DS TU P . .
C3 C 0.3479(6) 0.4401(6) -0.1099(5) 0.066(3) Uani 1 1 d D U . . .
H3A H 0.332526 0.404592 -0.077702 0.080 Uiso 1 1 calc R U . . .
H3B H 0.322291 0.457554 -0.103422 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3258(11) 0.4936(10) -0.250000 0.079(5) Uani 1 2 d S TU P . .
H4A H 0.321083 0.503076 -0.197714 0.118 Uiso 0.5 1 calc R U P . .
H4B H 0.357775 0.528563 -0.274354 0.118 Uiso 0.5 1 calc R U P . .
H4C H 0.289092 0.480855 -0.277932 0.118 Uiso 0.5 1 calc R U P . .
C5 C 0.4120(9) 0.4853(10) -0.0870(10) 0.070(5) Uani 0.5 1 d D U P . .
H5A H 0.431155 0.518294 -0.120706 0.084 Uiso 0.5 1 d R U P . .
H5B H 0.433865 0.464874 -0.086536 0.084 Uiso 0.5 1 d R U P . .
C6 C 0.4093(10) 0.5000(11) -0.0034(10) 0.079(6) Uani 0.5 1 d D U P . .
H6A H 0.401833 0.466391 0.029567 0.095 Uiso 0.5 1 calc R U P . .
H6B H 0.377799 0.509689 0.004848 0.095 Uiso 0.5 1 calc R U P . .
C7 C 0.4712(12) 0.5545(12) 0.0136(16) 0.107(10) Uani 0.5 1 d D U P . .
H7A H 0.472785 0.566536 0.066464 0.161 Uiso 0.5 1 calc R U P . .
H7B H 0.501768 0.544102 0.004697 0.161 Uiso 0.5 1 calc R U P . .
H7C H 0.477886 0.587128 -0.019866 0.161 Uiso 0.5 1 calc R U P . .
N2 N 0.1578(7) 0.3960(7) -0.250000 0.072(5) Uani 1 2 d DS TU P . .
H2A H 0.174458 0.435483 -0.250000 0.108 Uiso 1 2 d R U P . .
H2B H 0.169178 0.384534 -0.208380 0.108 Uiso 0.5 1 d R U P . .
H2C H 0.169178 0.384534 -0.291620 0.108 Uiso 0.5 1 d R U P . .
C8 C 0.0921(7) 0.3697(9) -0.250000 0.063(5) Uani 1 2 d DS TU P . .
H8A H 0.074288 0.327631 -0.250000 0.095 Uiso 1 2 d R U P . .
H8B H 0.079918 0.381980 -0.205610 0.095 Uiso 0.5 1 d R U P . .
H8C H 0.079918 0.381980 -0.294390 0.095 Uiso 0.5 1 d R U P . .
N5 N 0.189(2) 0.8616(17) 0.250000 0.349(9) Uani 1 2 d DS TU P . .
N6 N 0.154(2) 0.7632(15) 0.250000 0.350(9) Uani 1 2 d DS TU P . .
C11 C 0.127(2) 0.834(3) 0.250000 0.350(9) Uani 1 2 d DS TU P . .
H11A H 0.099205 0.848225 0.250000 0.419 Uiso 1 2 d R U P . .
C12 C 0.1041(16) 0.773(3) 0.250000 0.349(9) Uani 1 2 d DS TU P . .
H12A H 0.064966 0.739130 0.250000 0.419 Uiso 1 2 d R U P . .
C13 C 0.2055(16) 0.8200(17) 0.250000 0.349(9) Uani 1 2 d DS TU P . .
C14 C 0.214(3) 0.9237(18) 0.250000 0.347(10) Uani 1 2 d DS TU P . .
H14A H 0.256480 0.942914 0.250000 0.521 Uiso 1 2 d R U P . .
H14B H 0.201230 0.935004 0.205610 0.521 Uiso 0.5 1 d R U P . .
H14C H 0.201230 0.935004 0.294390 0.521 Uiso 0.5 1 d R U P . .
C15 C 0.2668(19) 0.829(3) 0.250000 0.350(10) Uani 1 2 d DS TU P . .
H15A H 0.289881 0.871164 0.250000 0.525 Uiso 1 2 d R U P . .
H15B H 0.275851 0.813834 0.294390 0.525 Uiso 0.5 1 d R U P . .
H15C H 0.275851 0.813834 0.205610 0.525 Uiso 0.5 1 d R U P . .
C16 C 0.150(3) 0.703(2) 0.250000 0.350(9) Uani 1 2 d DS TU P . .
H16A H 0.174997 0.708479 0.292880 0.420 Uiso 0.5 1 d R U P . .
H16B H 0.174997 0.708479 0.207120 0.420 Uiso 0.5 1 d R U P . .
C17 C 0.1048(18) 0.638(3) 0.250000 0.351(9) Uani 1 2 d DS TU P . .
H17A H 0.080039 0.625345 0.205970 0.421 Uiso 0.5 1 d R U P . .
H17B H 0.080039 0.625345 0.294030 0.421 Uiso 0.5 1 d R U P . .
C18 C 0.136(3) 0.6027(17) 0.250000 0.352(10) Uani 1 2 d DS TU P . .
H18A H 0.127901 0.578333 0.205970 0.423 Uiso 0.5 1 d R U P . .
H18B H 0.127901 0.578333 0.294030 0.423 Uiso 0.5 1 d R U P . .
C19 C 0.202(2) 0.644(3) 0.250000 0.353(10) Uani 1 2 d DS TU P . .
H19A H 0.226077 0.626070 0.250000 0.529 Uiso 1 2 d R U P . .
H19B H 0.209587 0.667581 0.205610 0.529 Uiso 0.5 1 d R U P . .
H19C H 0.209587 0.667581 0.294390 0.529 Uiso 0.5 1 d R U P . .
N7 N 0.1467(7) 0.0739(13) 0.3143(6) 0.284(11) Uani 1 1 d D U . . .
C21 C 0.1440(14) 0.0203(15) 0.2892(3) 0.288(12) Uani 1 1 d D U . . .
H21A H 0.141053 -0.010721 0.320989 0.346 Uiso 1 1 d R U . . .
C22 C 0.1423(13) 0.1015(16) 0.250000 0.287(12) Uani 1 2 d DS TU P . .
C23 C 0.1530(16) 0.0907(15) 0.3929(13) 0.284(12) Uani 1 1 d D U . . .
H23A H 0.137108 0.116545 0.396778 0.341 Uiso 1 1 d R U . . .
H23B H 0.194729 0.113075 0.401199 0.341 Uiso 1 1 d R U . . .
C24 C 0.1431(19) 0.1601(18) 0.250000 0.288(15) Uani 1 2 d DS TU P . .
H24A H 0.135850 0.168977 0.199770 0.431 Uiso 0.5 1 d R U P . .
H24B H 0.113960 0.158877 0.283960 0.431 Uiso 0.5 1 d R U P . .
H24C H 0.181520 0.190056 0.266270 0.431 Uiso 0.5 1 d R U P . .
C25 C 0.115(3) 0.036(2) 0.4437(14) 0.291(12) Uani 0.5 1 d D U P . .
H25A H 0.116573 0.050751 0.493914 0.349 Uiso 0.5 1 d R U P . .
H25B H 0.133283 0.012051 0.443754 0.349 Uiso 0.5 1 d R U P . .
C26 C 0.0602(19) -0.005(2) 0.395(4) 0.291(12) Uani 0.5 1 d D U P . .
H26A H 0.059644 -0.009410 0.341141 0.349 Uiso 0.5 1 d R U P . .
H26B H 0.038694 0.014460 0.408321 0.349 Uiso 0.5 1 d R U P . .
C27 C 0.039(3) -0.068(2) 0.428(4) 0.306(16) Uani 0.5 1 d D U P . .
H27A H -0.000772 -0.092600 0.412740 0.460 Uiso 0.5 1 d R U P . .
H27B H 0.061968 -0.086080 0.414640 0.460 Uiso 0.5 1 d R U P . .
H27C H 0.040968 -0.062150 0.481980 0.460 Uiso 0.5 1 d R U P . .
O1W O 0.2185(7) 0.3366(8) -0.250000 0.037(4) Uani 0.6 2 d S TU P A 1
O2W O 0.1719(17) 0.2875(19) -0.250000 0.077(9) Uani 0.4 2 d S TU P B 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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
S5 Sn1 S3 122.52(8) 9 . ?
S5 Sn1 S2 123.32(8) 9 . ?
S3 Sn1 S2 114.00(7) . . ?
S5 Sn1 S6 88.92(6) 9 9 ?
S3 Sn1 S6 92.93(6) . 9 ?
S2 Sn1 S6 92.39(7) . 9 ?
S5 Sn1 S1 91.22(6) 9 . ?
S3 Sn1 S1 87.48(6) . . ?
S2 Sn1 S1 87.06(6) . . ?
S6 Sn1 S1 179.41(7) 9 . ?
S6 Sn2 S4 122.55(7) . . ?
S6 Sn2 S2 123.67(8) . . ?
S4 Sn2 S2 113.56(7) . . ?
S6 Sn2 S5 89.13(6) . . ?
S4 Sn2 S5 93.21(7) . . ?
S2 Sn2 S5 92.57(7) . . ?
S6 Sn2 S1 91.29(6) . . ?
S4 Sn2 S1 86.96(6) . . ?
S2 Sn2 S1 86.80(6) . . ?
S5 Sn2 S1 179.37(7) . . ?
S8 Sn3 S4 122.57(7) . . ?
S8 Sn3 S3 123.14(7) . . ?
S4 Sn3 S3 114.17(7) . . ?
S8 Sn3 S7 89.25(7) . . ?
S4 Sn3 S7 90.98(7) . . ?
S3 Sn3 S7 93.34(7) . . ?
S8 Sn3 S1 91.92(6) . . ?
S4 Sn3 S1 86.96(6) . . ?
S3 Sn3 S1 87.45(6) . . ?
S7 Sn3 S1 177.94(7) . . ?
S7 Sn4 S10 123.26(7) . 3_565 ?
S7 Sn4 S10 123.39(8) . . ?
S10 Sn4 S10 113.26(10) 3_565 . ?
S7 Sn4 S8 88.85(7) . . ?
S10 Sn4 S8 93.77(7) 3_565 . ?
S10 Sn4 S8 90.68(7) . . ?
S7 Sn4 S9 91.52(7) . . ?
S10 Sn4 S9 87.71(6) 3_565 . ?
S10 Sn4 S9 87.44(6) . . ?
S8 Sn4 S9 177.95(5) . . ?
Sn1 S1 Sn3 87.12(5) . . ?
Sn1 S1 Sn2 87.56(5) . . ?
Sn3 S1 Sn2 87.38(5) . . ?
Sn1 S2 Sn2 95.26(7) . . ?
Sn1 S3 Sn3 94.56(7) . . ?
Sn2 S4 Sn3 95.35(7) . . ?
Sn1 S5 Sn2 91.17(7) 8 . ?
Sn2 S6 Sn1 90.77(6) . 8 ?
Sn4 S7 Sn3 90.29(7) . . ?
Sn3 S8 Sn4 89.81(6) . . ?
Sn4 S9 Sn4 86.96(8) 3_565 2_665 ?
Sn4 S9 Sn4 86.96(8) 3_565 . ?
Sn4 S9 Sn4 86.96(8) 2_665 . ?
Sn4 S10 Sn4 94.63(7) 2_665 . ?
C2 N1 C1 107.6(9) . . ?
C2 N1 C3 127.7(10) . . ?
C1 N1 C3 124.6(9) . . ?
C1 C1 N1 108.5(6) 10 . ?
C1 C1 H1A 125.7 10 . ?
N1 C1 H1A 125.7 . . ?
N1 C2 N1 107.8(13) 10 . ?
N1 C2 C4 126.0(7) 10 . ?
N1 C2 C4 126.0(7) . . ?
N1 C3 C5 107.7(11) . . ?
N1 C3 H3A 110.2 . . ?
C5 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
C5 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.47(5) . 10 ?
H4A C4 H4A 140.8 . 10 ?
H4B C4 H4A 60.4 . 10 ?
H4C C4 H4A 52.1 . 10 ?
C2 C4 H4B 109.5(12) . 10 ?
H4A C4 H4B 60.4 . 10 ?
H4B C4 H4B 52.1 . 10 ?
H4C C4 H4B 140.8 . 10 ?
H4A C4 H4B 109.5 10 10 ?
C2 C4 H4C 109.5(12) . 10 ?
H4A C4 H4C 52.1 . 10 ?
H4B C4 H4C 140.8 . 10 ?
H4C C4 H4C 60.4 . 10 ?
H4A C4 H4C 109.5 10 10 ?
H4B C4 H4C 109.5 10 10 ?
C6 C5 C3 105.9(12) . . ?
C6 C5 H5A 116.0 . . ?
C3 C5 H5A 113.9 . . ?
C6 C5 H5B 104.3 . . ?
C3 C5 H5B 107.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 C7 104.8(13) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 N2 H2A 108.3 . . ?
C8 N2 H2B 110.1 . . ?
H2A N2 H2B 109.5 . . ?
C8 N2 H2C 110.1 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 110.1 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 110.1 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 N5 C11 109.9(17) . . ?
C13 N5 C14 140(5) . . ?
C11 N5 C14 110(4) . . ?
C13 N6 C12 107.1(16) . . ?
C13 N6 C16 127(4) . . ?
C12 N6 C16 126(4) . . ?
N5 C11 C12 107.3(14) . . ?
N5 C11 H11A 134.5 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 N6 107.2(14) . . ?
C11 C12 H12A 133.4 . . ?
N6 C12 H12A 119.4 . . ?
N5 C13 N6 108.4(13) . . ?
N5 C13 C15 128.2(15) . . ?
N6 C13 C15 123.4(15) . . ?
N5 C14 H14A 111.0 . . ?
N5 C14 H14B 108.7 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 108.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 100.9 . . ?
C13 C15 H15B 113.6 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 113.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N6 140(6) . . ?
C17 C16 H16A 105.1 . . ?
N6 C16 H16A 99.3 . . ?
C17 C16 H16B 105.1 . . ?
N6 C16 H16B 99.3 . . ?
H16A C16 H16B 104.1 . . ?
C16 C17 C18 109.1(15) . . ?
C16 C17 H17A 114.0 . . ?
C18 C17 H17A 105.4 . . ?
C16 C17 H17B 114.0 . . ?
C18 C17 H17B 105.4 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 109.7(15) . . ?
C19 C18 H18A 105.5 . . ?
C17 C18 H18A 113.7 . . ?
C19 C18 H18B 105.5 . . ?
C17 C18 H18B 113.7 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 117.3 . . ?
C18 C19 H19B 105.4 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 105.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.4 . . ?
C22 N7 C21 106.4(15) . . ?
C22 N7 C23 131(3) . . ?
C21 N7 C23 122(2) . . ?
C21 C21 N7 107.9(5) 10_556 . ?
C21 C21 H21A 125.8 10_556 . ?
N7 C21 H21A 126.2 . . ?
N7 C22 N7 110(3) 10_556 . ?
N7 C22 C24 124.4(13) 10_556 . ?
N7 C22 C24 124.4(13) . . ?
N7 C23 C25 110.6(17) . . ?
N7 C23 H23A 105.2 . . ?
C25 C23 H23A 107.9 . . ?
N7 C23 H23B 104.8 . . ?
C25 C23 H23B 118.8 . . ?
H23A C23 H23B 108.8 . . ?
C22 C24 H24A 109.8 . . ?
C22 C24 H24B 110.8 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 107.8 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.82(17) . 10_556 ?
H24A C24 H24A 135.0 . 10_556 ?
H24B C24 H24A 34.8 . 10_556 ?
H24C C24 H24A 77.3 . 10_556 ?
C22 C24 H24B 110.8(7) . 10_556 ?
H24A C24 H24B 34.8 . 10_556 ?
H24B C24 H24B 77.3 . 10_556 ?
H24C C24 H24B 135.0 . 10_556 ?
H24A C24 H24B 109.5 10_556 10_556 ?
C22 C24 H24C 107.8(9) . 10_556 ?
H24A C24 H24C 77.3 . 10_556 ?
H24B C24 H24C 135.0 . 10_556 ?
H24C C24 H24C 34.8 . 10_556 ?
H24A C24 H24C 109.5 10_556 10_556 ?
H24B C24 H24C 109.5 10_556 10_556 ?
C23 C25 C26 105.3(16) . . ?
C23 C25 H25A 106.5 . . ?
C26 C25 H25A 128.5 . . ?
C23 C25 H25B 107.9 . . ?
C26 C25 H25B 97.9 . . ?
H25A C25 H25B 109.3 . . ?
C25 C26 C27 103.8(14) . . ?
C25 C26 H26A 125.7 . . ?
C27 C26 H26A 105.5 . . ?
C25 C26 H26B 94.9 . . ?
C27 C26 H26B 118.8 . . ?
H26A C26 H26B 109.1 . . ?
C26 C27 H27A 107.2 . . ?
C26 C27 H27B 117.1 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 103.9 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Sn1 S5 2.387(2) 9 ?
Sn1 S3 2.428(2) . ?
Sn1 S2 2.428(2) . ?
Sn1 S6 2.5404(18) 9 ?
Sn1 S1 2.5889(17) . ?
Sn2 S6 2.3908(19) . ?
Sn2 S4 2.418(2) . ?
Sn2 S2 2.430(2) . ?
Sn2 S5 2.5278(19) . ?
Sn2 S1 2.5988(17) . ?
Sn3 S8 2.388(2) . ?
Sn3 S4 2.429(2) . ?
Sn3 S3 2.4290(19) . ?
Sn3 S7 2.531(2) . ?
Sn3 S1 2.5890(18) . ?
Sn4 S7 2.387(2) . ?
Sn4 S10 2.421(2) 3_565 ?
Sn4 S10 2.433(2) . ?
Sn4 S8 2.5491(19) . ?
Sn4 S9 2.5927(19) . ?
N1 C2 1.342(11) . ?
N1 C1 1.413(12) . ?
N1 C3 1.449(10) . ?
C1 C1 1.27(2) 10 ?
C1 H1A 0.9500 . ?
C2 C4 1.38(2) . ?
C3 C5 1.550(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4A 0.9800 10 ?
C4 H4B 0.9800 10 ?
C4 H4C 0.9801 10 ?
C5 C6 1.536(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C6 C7 1.565(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N2 C8 1.503(15) . ?
N2 H2A 0.9002 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N5 C13 1.361(19) . ?
N5 C11 1.419(19) . ?
N5 C14 1.419(19) . ?
N6 C13 1.428(19) . ?
N6 C12 1.437(19) . ?
N6 C16 1.536(19) . ?
C11 C12 1.42(3) . ?
C11 H11A 0.9600 . ?
C12 H12A 0.9600 . ?
C13 C15 1.50(2) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9602 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9599 . ?
C16 C17 1.515(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 C18 1.513(19) . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9599 . ?
C18 C19 1.505(19) . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9601 . ?
C19 H19A 0.9598 . ?
C19 H19B 0.9601 . ?
C19 H19C 0.9601 . ?
N7 C22 1.382(18) . ?
N7 C21 1.441(19) . ?
N7 C23 1.440(18) . ?
C21 C21 1.384(10) 10_556 ?
C21 H21A 0.9601 . ?
C22 C24 1.526(19) . ?
C23 C25 1.556(18) . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9601 . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24A 0.9600 10_556 ?
C24 H24B 0.9599 10_556 ?
C24 H24C 0.9600 10_556 ?
C25 C26 1.56(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9601 . ?
C26 C27 1.57(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9598 . ?
C27 H27A 0.9599 . ?
C27 H27B 0.9599 . ?
C27 H27C 0.9599 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C1 0.6(12) . . . 10 ?
C3 N1 C1 C1 -175.6(9) . . . 10 ?
C1 N1 C2 N1 -1(2) . . . 10 ?
C3 N1 C2 N1 175.1(9) . . . 10 ?
C1 N1 C2 C4 -177(2) . . . . ?
C3 N1 C2 C4 -1(3) . . . . ?
C2 N1 C3 C5 -94(2) . . . . ?
C1 N1 C3 C5 81.6(18) . . . . ?
N1 C3 C5 C6 -179.6(18) . . . . ?
C3 C5 C6 C7 -169(2) . . . . ?
C13 N5 C11 C12 0.0 . . . . ?
C14 N5 C11 C12 180.0 . . . . ?
N5 C11 C12 N6 0.0 . . . . ?
C13 N6 C12 C11 0.0 . . . . ?
C16 N6 C12 C11 180.0 . . . . ?
C11 N5 C13 N6 0.0 . . . . ?
C14 N5 C13 N6 180.0 . . . . ?
C11 N5 C13 C15 180.0 . . . . ?
C14 N5 C13 C15 0.000(1) . . . . ?
C12 N6 C13 N5 0.0 . . . . ?
C16 N6 C13 N5 180.0 . . . . ?
C12 N6 C13 C15 180.0 . . . . ?
C16 N6 C13 C15 0.0 . . . . ?
C13 N6 C16 C17 180.0 . . . . ?
C12 N6 C16 C17 0.000(1) . . . . ?
N6 C16 C17 C18 180.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C22 N7 C21 C21 5.9(13) . . . 10_556 ?
C23 N7 C21 C21 -174.1(13) . . . 10_556 ?
C21 N7 C22 N7 -10(2) . . . 10_556 ?
C23 N7 C22 N7 170(2) . . . 10_556 ?
C21 N7 C22 C24 179.9(2) . . . . ?
C23 N7 C22 C24 -0.1(4) . . . . ?
C22 N7 C23 C25 140(4) . . . . ?
C21 N7 C23 C25 -40(4) . . . . ?
N7 C23 C25 C26 -33(7) . . . . ?
C23 C25 C26 C27 155(6) . . . . ?
