#------------------------------------------------------------------------------
#$Date: 2023-11-04 15:20:56 +0200 (Sat, 04 Nov 2023) $
#$Revision: 287254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247666.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_7247666
loop_
_publ_author_name
'Wang, Tingting'
'Wan, Yixin'
'Yu, Nan'
'Gu, Kewei'
'Lu, Zhiwei'
'Wang, Junli'
_publ_section_title
;
 Long-chain tin(iv) alkanethiolates (Sn(SCnH2n+1)4, n ≥ 12) with
 the coexistence of trans and gauche S--C bonds: a class of lamellar van
 der Waals molecular crystals
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5782
_journal_page_last               5786
_journal_paper_doi               10.1039/D3CE00818E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C56 H116 S4 Sn'
_chemical_formula_sum            'C56 H116 S4 Sn'
_chemical_formula_weight         1036.41
_chemical_melting_point          321
_chemical_name_systematic        'Tin(IV) tetradecanethiolate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-01 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   81.184(4)
_cell_length_b                   7.8878(4)
_cell_length_c                   9.2530(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.63
_cell_measurement_theta_min      4.36
_cell_volume                     5924.2(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       101
_diffrn_reflns_limit_h_min       -99
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.675
_diffrn_reflns_theta_min         1.633
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.969
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.1009.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/EtOH'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+4.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11454
_reflns_number_total             12081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00818e2.cif
_cod_data_source_block           cu_1228_9_0ma
_cod_database_code               7247666
_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.
;
_shelx_estimated_absorpt_t_max   0.636
_shelx_estimated_absorpt_t_min   0.436
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C007(H00C,H00D), C008(H00E,H00F), C009(H00G,H00H), C00A(H00I,
 H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,H00P), C00E(H00Q,H00R),
 C00F(H00S,H00T), C00G(H00U,H00V), C00H(H00W,H00X), C00I(H00Y,H), C00J(H00Z,HA),
  C00K(H00,HB), C00L(H1,HC), C00M(H2,HD), C00N(H3,HE), C00O(H4,HF), C00P(H5,HG),
  C00Q(H6,HH), C00R(H7,HI), C00S(H8,HJ), C00T(H9,HK), C00U(H10,HL), C00V(H11,
 HM), C00W(H12,HN), C00X(H13,HO), C00Y(H14,HP), C00Z(H15,HQ), C010(H01A,H01B),
 C011(H01C,H01D), C012(H01E,H01F), C013(H01G,H01H), C014(H01I,H01J), C015(H01K,
 H01L), C016(H01M,H01N), C017(H01O,H01P), C018(H01Q,H01R), C019(H01S,H01T),
 C01A(H01U,H01V), C01B(H01W,H01X), C01C(H01Y,HR), C01D(H01Z,HS), C01E(H01,HT),
 C01F(H16,HU), C01G(H17,HV), C01H(H18,HW), C01I(H19,HX), C01J(H20,HY), C01K(H21,
 HZ), C01L(H22,H27)
2.b Idealised Me refined as rotating group:
 C01M(H23,H28,H29), C01N(H24,H30,H31), C01O(H25,H32,H33), C01P(H26,H34,H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Sn01 Sn 0.74963(2) 0.44059(3) 0.63427(3) 0.04634(11) Uani 1 1 d . . . . .
S002 S 0.76347(2) 0.22416(12) 0.50364(10) 0.0502(2) Uani 1 1 d . . . . .
S003 S 0.76933(2) 0.61769(13) 0.75984(10) 0.0509(2) Uani 1 1 d . . . . .
S004 S 0.72985(2) 0.31683(12) 0.79150(10) 0.0501(2) Uani 1 1 d . . . . .
S005 S 0.73585(2) 0.60533(14) 0.45208(10) 0.0524(2) Uani 1 1 d . . . . .
C006 C 0.76986(5) 0.0769(5) 0.6478(4) 0.0501(8) Uani 1 1 d . . . . .
H00A H 0.761583 0.079695 0.724890 0.060 Uiso 1 1 calc R U . . .
H00B H 0.770039 -0.039622 0.607986 0.060 Uiso 1 1 calc R U . . .
C007 C 0.78604(4) 0.6083(5) 0.6294(4) 0.0515(8) Uani 1 1 d . . . . .
H00C H 0.785872 0.496883 0.580152 0.062 Uiso 1 1 calc R U . . .
H00D H 0.784373 0.697427 0.555186 0.062 Uiso 1 1 calc R U . . .
C008 C 0.78671(4) 0.1169(5) 0.7140(4) 0.0516(8) Uani 1 1 d . . . . .
H00E H 0.788889 0.036690 0.794405 0.062 Uiso 1 1 calc R U . . .
H00F H 0.786365 0.232346 0.755754 0.062 Uiso 1 1 calc R U . . .
C009 C 0.80105(4) 0.1079(6) 0.6102(4) 0.0518(8) Uani 1 1 d . . . . .
H00G H 0.801027 -0.004455 0.562612 0.062 Uiso 1 1 calc R U . . .
H00H H 0.799495 0.195067 0.534202 0.062 Uiso 1 1 calc R U . . .
C00A C 0.69703(4) 0.2543(5) 0.7398(4) 0.0508(8) Uani 1 1 d . . . . .
H00I H 0.695171 0.352347 0.804244 0.061 Uiso 1 1 calc R U . . .
H00J H 0.698010 0.151620 0.800964 0.061 Uiso 1 1 calc R U . . .
C00B C 0.81686(4) 0.6242(5) 0.6013(4) 0.0529(8) Uani 1 1 d . . . . .
H00K H 0.815634 0.714896 0.527930 0.063 Uiso 1 1 calc R U . . .
H00L H 0.816521 0.513916 0.550335 0.063 Uiso 1 1 calc R U . . .
C00C C 0.68336(4) 0.7388(5) 0.6318(4) 0.0526(8) Uani 1 1 d . . . . .
H00M H 0.684319 0.636735 0.693631 0.063 Uiso 1 1 calc R U . . .
H00N H 0.682566 0.838385 0.696454 0.063 Uiso 1 1 calc R U . . .
C00D C 0.71303(4) 0.2803(5) 0.6603(4) 0.0507(8) Uani 1 1 d . . . . .
H00O H 0.711960 0.378987 0.594662 0.061 Uiso 1 1 calc R U . . .
H00P H 0.715450 0.178934 0.601391 0.061 Uiso 1 1 calc R U . . .
C00E C 0.83232(5) 0.1270(6) 0.5853(4) 0.0541(8) Uani 1 1 d . . . . .
H00Q H 0.831207 0.217320 0.511448 0.065 Uiso 1 1 calc R U . . .
H00R H 0.832187 0.016484 0.534490 0.065 Uiso 1 1 calc R U . . .
C00F C 0.63610(5) 0.7036(6) 0.5436(5) 0.0579(9) Uani 1 1 d . . . . .
H00S H 0.635331 0.804608 0.480352 0.069 Uiso 1 1 calc R U . . .
H00T H 0.636462 0.602302 0.480635 0.069 Uiso 1 1 calc R U . . .
C00G C 0.80249(4) 0.6336(5) 0.7048(4) 0.0519(8) Uani 1 1 d . . . . .
H00U H 0.803943 0.545781 0.780356 0.062 Uiso 1 1 calc R U . . .
H00V H 0.802589 0.745650 0.753066 0.062 Uiso 1 1 calc R U . . .
C00H C 0.71443(4) 0.7758(5) 0.6398(4) 0.0514(8) Uani 1 1 d . . . . .
H00W H 0.713080 0.877390 0.701210 0.062 Uiso 1 1 calc R U . . .
H00X H 0.715384 0.676302 0.704619 0.062 Uiso 1 1 calc R U . . .
C00I C 0.81767(4) 0.1355(6) 0.6858(4) 0.0540(8) Uani 1 1 d . . . . .
H00Y H 0.819125 0.048695 0.762179 0.065 Uiso 1 1 calc R U . . .
H H 0.817619 0.247921 0.733392 0.065 Uiso 1 1 calc R U . . .
C00J C 0.66597(4) 0.2204(6) 0.7148(4) 0.0540(8) Uani 1 1 d . . . . .
H00Z H 0.664737 0.320167 0.778564 0.065 Uiso 1 1 calc R U . . .
HA H 0.666294 0.118160 0.776881 0.065 Uiso 1 1 calc R U . . .
C00K C 0.84823(4) 0.6332(6) 0.5784(4) 0.0546(9) Uani 1 1 d . . . . .
H00 H 0.847296 0.724815 0.505521 0.065 Uiso 1 1 calc R U . . .
HB H 0.847882 0.523479 0.526517 0.065 Uiso 1 1 calc R U . . .
C00L C 0.66753(5) 0.7261(6) 0.5422(4) 0.0560(9) Uani 1 1 d . . . . .
H1 H 0.668161 0.625175 0.478927 0.067 Uiso 1 1 calc R U . . .
HC H 0.666593 0.827216 0.479141 0.067 Uiso 1 1 calc R U . . .
C00M C 0.73040(5) 0.7934(5) 0.5571(4) 0.0539(8) Uani 1 1 d . . . . .
H2 H 0.739480 0.818138 0.626905 0.065 Uiso 1 1 calc R U . . .
HD H 0.729379 0.891396 0.490723 0.065 Uiso 1 1 calc R U . . .
C00N C 0.69896(4) 0.7551(6) 0.5445(4) 0.0532(8) Uani 1 1 d . . . . .
H3 H 0.697903 0.854348 0.479520 0.064 Uiso 1 1 calc R U . . .
HE H 0.700162 0.652893 0.483560 0.064 Uiso 1 1 calc R U . . .
C00O C 0.63476(4) 0.1989(6) 0.6921(5) 0.0562(9) Uani 1 1 d . . . . .
H4 H 0.633840 0.298416 0.756643 0.067 Uiso 1 1 calc R U . . .
HF H 0.634876 0.096112 0.753584 0.067 Uiso 1 1 calc R U . . .
C00P C 0.68225(4) 0.2347(6) 0.6370(4) 0.0517(8) Uani 1 1 d . . . . .
H5 H 0.681769 0.333730 0.571266 0.062 Uiso 1 1 calc R U . . .
HG H 0.683801 0.132138 0.577111 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.65098(4) 0.2095(6) 0.6136(4) 0.0542(9) Uani 1 1 d . . . . .
H6 H 0.650772 0.310475 0.550071 0.065 Uiso 1 1 calc R U . . .
HH H 0.652081 0.108215 0.551258 0.065 Uiso 1 1 calc R U . . .
C00R C 0.60471(5) 0.6884(6) 0.5452(5) 0.0591(9) Uani 1 1 d . . . . .
H7 H 0.604096 0.790054 0.482536 0.071 Uiso 1 1 calc R U . . .
HI H 0.604916 0.587617 0.481481 0.071 Uiso 1 1 calc R U . . .
C00S C 0.84880(4) 0.1477(6) 0.6660(4) 0.0544(9) Uani 1 1 d . . . . .
H8 H 0.849765 0.058539 0.740969 0.065 Uiso 1 1 calc R U . . .
HJ H 0.848934 0.258877 0.715625 0.065 Uiso 1 1 calc R U . . .
C00T C 0.83362(4) 0.6435(6) 0.6792(4) 0.0537(8) Uani 1 1 d . . . . .
H9 H 0.833927 0.754099 0.729738 0.064 Uiso 1 1 calc R U . . .
HK H 0.834746 0.553448 0.753259 0.064 Uiso 1 1 calc R U . . .
C00U C 0.60354(4) 0.1842(6) 0.6732(4) 0.0558(9) Uani 1 1 d . . . . .
H10 H 0.602826 0.284056 0.737600 0.067 Uiso 1 1 calc R U . . .
HL H 0.603666 0.081656 0.734978 0.067 Uiso 1 1 calc R U . . .
C00V C 0.58822(4) 0.1792(6) 0.5754(5) 0.0564(9) Uani 1 1 d . . . . .
H11 H 0.588075 0.281308 0.513155 0.068 Uiso 1 1 calc R U . . .
HM H 0.588819 0.078682 0.511708 0.068 Uiso 1 1 calc R U . . .
C00W C 0.61965(4) 0.1928(6) 0.5923(4) 0.0556(9) Uani 1 1 d . . . . .
H12 H 0.619547 0.294994 0.530180 0.067 Uiso 1 1 calc R U . . .
HN H 0.620457 0.092457 0.528609 0.067 Uiso 1 1 calc R U . . .
C00X C 0.57334(5) 0.6757(6) 0.5452(5) 0.0594(9) Uani 1 1 d . . . . .
H13 H 0.572825 0.777310 0.482396 0.071 Uiso 1 1 calc R U . . .
HO H 0.573513 0.574709 0.481768 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.86372(5) 0.1369(6) 0.5681(5) 0.0558(9) Uani 1 1 d . . . . .
H14 H 0.863432 0.027248 0.515978 0.067 Uiso 1 1 calc R U . . .
HP H 0.862999 0.228550 0.495172 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.91112(4) 0.6434(6) 0.5528(5) 0.0573(9) Uani 1 1 d . . . . .
H15 H 0.910850 0.535945 0.497485 0.069 Uiso 1 1 calc R U . . .
HQ H 0.910743 0.737977 0.482538 0.069 Uiso 1 1 calc R U . . .
C010 C 0.55670(5) 0.1679(6) 0.5640(5) 0.0585(9) Uani 1 1 d . . . . .
H01A H 0.556489 0.269301 0.500972 0.070 Uiso 1 1 calc R U . . .
H01B H 0.557022 0.066590 0.500919 0.070 Uiso 1 1 calc R U . . .
C011 C 0.65211(4) 0.7131(6) 0.6323(4) 0.0552(9) Uani 1 1 d . . . . .
H01C H 0.651630 0.812960 0.696985 0.066 Uiso 1 1 calc R U . . .
H01D H 0.652987 0.610882 0.694046 0.066 Uiso 1 1 calc R U . . .
C012 C 0.62079(5) 0.6946(6) 0.6340(5) 0.0574(9) Uani 1 1 d . . . . .
H01E H 0.620546 0.794788 0.698426 0.069 Uiso 1 1 calc R U . . .
H01F H 0.621464 0.592396 0.695975 0.069 Uiso 1 1 calc R U . . .
C013 C 0.86476(4) 0.6496(6) 0.6598(4) 0.0557(9) Uani 1 1 d . . . . .
H01G H 0.865025 0.759143 0.711979 0.067 Uiso 1 1 calc R U . . .
H01H H 0.865622 0.557993 0.732765 0.067 Uiso 1 1 calc R U . . .
C014 C 0.92723(4) 0.6528(6) 0.6399(5) 0.0569(9) Uani 1 1 d . . . . .
H01I H 0.927553 0.557957 0.709892 0.068 Uiso 1 1 calc R U . . .
H01J H 0.927391 0.759853 0.695763 0.068 Uiso 1 1 calc R U . . .
C015 C 0.89513(5) 0.1418(6) 0.5556(5) 0.0568(9) Uani 1 1 d . . . . .
H01K H 0.894583 0.234703 0.483748 0.068 Uiso 1 1 calc R U . . .
H01L H 0.894860 0.033082 0.502224 0.068 Uiso 1 1 calc R U . . .
C016 C 0.87960(4) 0.6400(6) 0.5620(5) 0.0558(9) Uani 1 1 d . . . . .
H01M H 0.878972 0.733472 0.490727 0.067 Uiso 1 1 calc R U . . .
H01N H 0.879274 0.531609 0.508158 0.067 Uiso 1 1 calc R U . . .
C017 C 0.88010(5) 0.1520(6) 0.6514(5) 0.0561(9) Uani 1 1 d . . . . .
H01O H 0.880334 0.261454 0.703721 0.067 Uiso 1 1 calc R U . . .
H01P H 0.880785 0.060252 0.724240 0.067 Uiso 1 1 calc R U . . .
C018 C 0.91142(5) 0.1546(6) 0.6410(5) 0.0572(9) Uani 1 1 d . . . . .
H01Q H 0.911665 0.263352 0.694368 0.069 Uiso 1 1 calc R U . . .
H01R H 0.911929 0.061843 0.713035 0.069 Uiso 1 1 calc R U . . .
C019 C 0.92656(5) 0.1443(6) 0.5465(5) 0.0584(9) Uani 1 1 d . . . . .
H01S H 0.926153 0.037140 0.490911 0.070 Uiso 1 1 calc R U . . .
H01T H 0.926237 0.239164 0.476436 0.070 Uiso 1 1 calc R U . . .
C01A C 0.52523(5) 0.1599(7) 0.5581(5) 0.0653(11) Uani 1 1 d . . . . .
H01U H 0.525408 0.059361 0.494042 0.078 Uiso 1 1 calc R U . . .
H01V H 0.524820 0.262191 0.496103 0.078 Uiso 1 1 calc R U . . .
C01B C 0.89593(5) 0.6523(6) 0.6470(5) 0.0574(9) Uani 1 1 d . . . . .
H01W H 0.896158 0.760616 0.701130 0.069 Uiso 1 1 calc R U . . .
H01X H 0.896464 0.559016 0.718480 0.069 Uiso 1 1 calc R U . . .
C01C C 0.94267(5) 0.6451(6) 0.5486(5) 0.0584(9) Uani 1 1 d . . . . .
H01Y H 0.942507 0.538870 0.491650 0.070 Uiso 1 1 calc R U . . .
HR H 0.942519 0.741191 0.479729 0.070 Uiso 1 1 calc R U . . .
C01D C 0.94270(5) 0.1518(6) 0.6322(5) 0.0597(9) Uani 1 1 d . . . . .
H01Z H 0.942955 0.057767 0.703031 0.072 Uiso 1 1 calc R U . . .
HS H 0.943151 0.259585 0.686912 0.072 Uiso 1 1 calc R U . . .
C01E C 0.57229(4) 0.1721(6) 0.6588(5) 0.0565(9) Uani 1 1 d . . . . .
H01 H 0.571798 0.272303 0.723033 0.068 Uiso 1 1 calc R U . . .
HT H 0.572493 0.069888 0.720891 0.068 Uiso 1 1 calc R U . . .
C01F C 0.95846(5) 0.6521(6) 0.6386(5) 0.0606(10) Uani 1 1 d . . . . .
H16 H 0.958605 0.555412 0.706803 0.073 Uiso 1 1 calc R U . . .
HU H 0.958502 0.757679 0.696463 0.073 Uiso 1 1 calc R U . . .
C01G C 0.54209(5) 0.6603(7) 0.5449(5) 0.0659(11) Uani 1 1 d . . . . .
H17 H 0.542432 0.557952 0.483052 0.079 Uiso 1 1 calc R U . . .
HV H 0.541449 0.760543 0.480674 0.079 Uiso 1 1 calc R U . . .
C01H C 0.54100(5) 0.1634(6) 0.6507(5) 0.0576(9) Uani 1 1 d . . . . .
H18 H 0.540761 0.264357 0.714243 0.069 Uiso 1 1 calc R U . . .
HW H 0.541247 0.061789 0.713540 0.069 Uiso 1 1 calc R U . . .
C01I C 0.58933(5) 0.6811(6) 0.6356(5) 0.0576(9) Uani 1 1 d . . . . .
H19 H 0.589115 0.781600 0.699554 0.069 Uiso 1 1 calc R U . . .
HX H 0.589882 0.579049 0.697819 0.069 Uiso 1 1 calc R U . . .
C01J C 0.55792(5) 0.6697(6) 0.6360(5) 0.0594(9) Uani 1 1 d . . . . .
H20 H 0.557574 0.772191 0.697674 0.071 Uiso 1 1 calc R U . . .
HY H 0.558527 0.569646 0.700457 0.071 Uiso 1 1 calc R U . . .
C01K C 0.95785(5) 0.1396(7) 0.5383(5) 0.0657(11) Uani 1 1 d . . . . .
H21 H 0.957759 0.235326 0.469045 0.079 Uiso 1 1 calc R U . . .
HZ H 0.957280 0.033165 0.481722 0.079 Uiso 1 1 calc R U . . .
C01L C 0.97408(5) 0.6465(7) 0.5498(6) 0.0669(11) Uani 1 1 d . . . . .
H22 H 0.974233 0.745489 0.484000 0.080 Uiso 1 1 calc R U . . .
H27 H 0.973986 0.542672 0.489698 0.080 Uiso 1 1 calc R U . . .
C01M C 0.98979(5) 0.6482(7) 0.6460(6) 0.0765(13) Uani 1 1 d . . . . .
H23 H 0.999509 0.648428 0.584863 0.115 Uiso 1 1 calc R U . . .
H28 H 0.989983 0.547087 0.707595 0.115 Uiso 1 1 calc R U . . .
H29 H 0.989854 0.749967 0.706688 0.115 Uiso 1 1 calc R U . . .
C01N C 0.50971(5) 0.1537(8) 0.6502(6) 0.0737(13) Uani 1 1 d . . . . .
H24 H 0.499942 0.144812 0.586766 0.111 Uiso 1 1 calc R U . . .
H30 H 0.509028 0.257416 0.708095 0.111 Uiso 1 1 calc R U . . .
H31 H 0.510271 0.055060 0.714425 0.111 Uiso 1 1 calc R U . . .
C01O C 0.97399(5) 0.1429(8) 0.6254(7) 0.0793(14) Uani 1 1 d . . . . .
H25 H 0.983244 0.128062 0.560196 0.119 Uiso 1 1 calc R U . . .
H32 H 0.974017 0.050840 0.696557 0.119 Uiso 1 1 calc R U . . .
H33 H 0.975072 0.251905 0.675538 0.119 Uiso 1 1 calc R U . . .
C01P C 0.52659(5) 0.6537(8) 0.6374(6) 0.0752(13) Uani 1 1 d . . . . .
H26 H 0.516841 0.639174 0.574467 0.113 Uiso 1 1 calc R U . . .
H34 H 0.525611 0.759671 0.691916 0.113 Uiso 1 1 calc R U . . .
H35 H 0.527421 0.558186 0.704860 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
S002 Sn01 S003 110.18(3) . . ?
S002 Sn01 S004 110.12(3) . . ?
S002 Sn01 S005 104.51(3) . . ?
S004 Sn01 S003 112.98(3) . . ?
S005 Sn01 S003 108.83(4) . . ?
S005 Sn01 S004 109.88(3) . . ?
C006 S002 Sn01 102.36(13) . . ?
C007 S003 Sn01 98.74(13) . . ?
C00D S004 Sn01 99.30(13) . . ?
C00M S005 Sn01 100.41(13) . . ?
S002 C006 H00A 108.8 . . ?
S002 C006 H00B 108.8 . . ?
H00A C006 H00B 107.7 . . ?
C008 C006 S002 113.6(3) . . ?
C008 C006 H00A 108.8 . . ?
C008 C006 H00B 108.8 . . ?
S003 C007 H00C 109.6 . . ?
S003 C007 H00D 109.6 . . ?
H00C C007 H00D 108.1 . . ?
C00G C007 S003 110.5(3) . . ?
C00G C007 H00C 109.6 . . ?
C00G C007 H00D 109.6 . . ?
C006 C008 H00E 108.4 . . ?
C006 C008 H00F 108.4 . . ?
C006 C008 C009 115.4(3) . . ?
H00E C008 H00F 107.5 . . ?
C009 C008 H00E 108.4 . . ?
C009 C008 H00F 108.4 . . ?
C008 C009 H00G 109.1 . . ?
C008 C009 H00H 109.1 . . ?
H00G C009 H00H 107.8 . . ?
C00I C009 C008 112.6(3) . . ?
C00I C009 H00G 109.1 . . ?
C00I C009 H00H 109.1 . . ?
H00I C00A H00J 107.9 . . ?
C00D C00A H00I 109.1 . . ?
C00D C00A H00J 109.1 . . ?
C00D C00A C00P 112.4(3) . . ?
C00P C00A H00I 109.1 . . ?
C00P C00A H00J 109.1 . . ?
H00K C00B H00L 107.8 . . ?
C00G C00B H00K 109.1 . . ?
C00G C00B H00L 109.1 . . ?
C00G C00B C00T 112.5(3) . . ?
C00T C00B H00K 109.1 . . ?
C00T C00B H00L 109.1 . . ?
H00M C00C H00N 107.5 . . ?
C00L C00C H00M 108.6 . . ?
C00L C00C H00N 108.6 . . ?
C00L C00C C00N 114.8(3) . . ?
C00N C00C H00M 108.6 . . ?
C00N C00C H00N 108.6 . . ?
S004 C00D H00O 109.8 . . ?
S004 C00D H00P 109.8 . . ?
C00A C00D S004 109.5(3) . . ?
C00A C00D H00O 109.8 . . ?
C00A C00D H00P 109.8 . . ?
H00O C00D H00P 108.2 . . ?
H00Q C00E H00R 107.8 . . ?
C00I C00E H00Q 109.1 . . ?
C00I C00E H00R 109.1 . . ?
C00I C00E C00S 112.5(3) . . ?
C00S C00E H00Q 109.1 . . ?
C00S C00E H00R 109.1 . . ?
H00S C00F H00T 107.7 . . ?
C011 C00F H00S 108.8 . . ?
C011 C00F H00T 108.8 . . ?
C012 C00F H00S 108.8 . . ?
C012 C00F H00T 108.8 . . ?
C012 C00F C011 113.9(3) . . ?
C007 C00G C00B 112.6(3) . . ?
C007 C00G H00U 109.1 . . ?
C007 C00G H00V 109.1 . . ?
C00B C00G H00U 109.1 . . ?
C00B C00G H00V 109.1 . . ?
H00U C00G H00V 107.8 . . ?
H00W C00H H00X 107.6 . . ?
C00M C00H H00W 108.6 . . ?
C00M C00H H00X 108.6 . . ?
C00M C00H C00N 114.7(3) . . ?
C00N C00H H00W 108.6 . . ?
C00N C00H H00X 108.6 . . ?
C009 C00I C00E 114.1(3) . . ?
C009 C00I H00Y 108.7 . . ?
C009 C00I H 108.7 . . ?
C00E C00I H00Y 108.7 . . ?
C00E C00I H 108.7 . . ?
H00Y C00I H 107.6 . . ?
H00Z C00J HA 107.7 . . ?
C00P C00J H00Z 108.8 . . ?
C00P C00J HA 108.8 . . ?
C00P C00J C00Q 113.8(3) . . ?
C00Q C00J H00Z 108.8 . . ?
C00Q C00J HA 108.8 . . ?
H00 C00K HB 107.9 . . ?
C00T C00K H00 109.1 . . ?
C00T C00K HB 109.1 . . ?
C00T C00K C013 112.3(3) . . ?
C013 C00K H00 109.1 . . ?
C013 C00K HB 109.1 . . ?
C00C C00L H1 108.8 . . ?
C00C C00L HC 108.8 . . ?
C00C C00L C011 113.6(3) . . ?
H1 C00L HC 107.7 . . ?
C011 C00L H1 108.8 . . ?
C011 C00L HC 108.8 . . ?
S005 C00M H2 108.7 . . ?
S005 C00M HD 108.7 . . ?
C00H C00M S005 114.1(3) . . ?
C00H C00M H2 108.7 . . ?
C00H C00M HD 108.7 . . ?
H2 C00M HD 107.6 . . ?
C00C C00N C00H 112.7(3) . . ?
C00C C00N H3 109.0 . . ?
C00C C00N HE 109.0 . . ?
C00H C00N H3 109.0 . . ?
C00H C00N HE 109.0 . . ?
H3 C00N HE 107.8 . . ?
H4 C00O HF 107.6 . . ?
C00Q C00O H4 108.7 . . ?
C00Q C00O HF 108.7 . . ?
C00Q C00O C00W 114.0(3) . . ?
C00W C00O H4 108.7 . . ?
C00W C00O HF 108.7 . . ?
C00A C00P H5 109.0 . . ?
C00A C00P HG 109.0 . . ?
C00J C00P C00A 113.1(3) . . ?
C00J C00P H5 109.0 . . ?
C00J C00P HG 109.0 . . ?
H5 C00P HG 107.8 . . ?
C00J C00Q H6 108.9 . . ?
C00J C00Q HH 108.9 . . ?
C00O C00Q C00J 113.5(3) . . ?
C00O C00Q H6 108.9 . . ?
C00O C00Q HH 108.9 . . ?
H6 C00Q HH 107.7 . . ?
H7 C00R HI 107.6 . . ?
C012 C00R H7 108.7 . . ?
C012 C00R HI 108.7 . . ?
C01I C00R H7 108.7 . . ?
C01I C00R HI 108.7 . . ?
C01I C00R C012 114.0(3) . . ?
C00E C00S H8 108.8 . . ?
C00E C00S HJ 108.8 . . ?
C00E C00S C00Y 113.6(3) . . ?
H8 C00S HJ 107.7 . . ?
C00Y C00S H8 108.8 . . ?
C00Y C00S HJ 108.8 . . ?
C00B C00T H9 108.8 . . ?
C00B C00T HK 108.8 . . ?
C00K C00T C00B 113.6(3) . . ?
C00K C00T H9 108.8 . . ?
C00K C00T HK 108.8 . . ?
H9 C00T HK 107.7 . . ?
H10 C00U HL 107.6 . . ?
C00V C00U H10 108.7 . . ?
C00V C00U HL 108.7 . . ?
C00W C00U H10 108.7 . . ?
C00W C00U HL 108.7 . . ?
C00W C00U C00V 114.1(3) . . ?
C00U C00V H11 109.0 . . ?
C00U C00V HM 109.0 . . ?
H11 C00V HM 107.8 . . ?
C01E C00V C00U 113.1(3) . . ?
C01E C00V H11 109.0 . . ?
C01E C00V HM 109.0 . . ?
C00O C00W H12 108.9 . . ?
C00O C00W HN 108.9 . . ?
C00U C00W C00O 113.2(3) . . ?
C00U C00W H12 108.9 . . ?
C00U C00W HN 108.9 . . ?
H12 C00W HN 107.8 . . ?
H13 C00X HO 107.7 . . ?
C01I C00X H13 108.9 . . ?
C01I C00X HO 108.9 . . ?
C01J C00X H13 108.9 . . ?
C01J C00X HO 108.9 . . ?
C01J C00X C01I 113.4(4) . . ?
C00S C00Y H14 109.0 . . ?
C00S C00Y HP 109.0 . . ?
H14 C00Y HP 107.8 . . ?
C017 C00Y C00S 112.9(3) . . ?
C017 C00Y H14 109.0 . . ?
C017 C00Y HP 109.0 . . ?
H15 C00Z HQ 107.8 . . ?
C014 C00Z H15 109.0 . . ?
C014 C00Z HQ 109.0 . . ?
C014 C00Z C01B 113.0(3) . . ?
C01B C00Z H15 109.0 . . ?
C01B C00Z HQ 109.0 . . ?
H01A C010 H01B 107.8 . . ?
C01E C010 H01A 109.0 . . ?
C01E C010 H01B 109.0 . . ?
C01H C010 H01A 109.0 . . ?
C01H C010 H01B 109.0 . . ?
C01H C010 C01E 113.0(3) . . ?
C00F C011 H01C 108.7 . . ?
C00F C011 H01D 108.7 . . ?
C00L C011 C00F 114.2(3) . . ?
C00L C011 H01C 108.7 . . ?
C00L C011 H01D 108.7 . . ?
H01C C011 H01D 107.6 . . ?
C00F C012 C00R 113.9(3) . . ?
C00F C012 H01E 108.8 . . ?
C00F C012 H01F 108.8 . . ?
C00R C012 H01E 108.8 . . ?
C00R C012 H01F 108.8 . . ?
H01E C012 H01F 107.7 . . ?
C00K C013 H01G 108.9 . . ?
C00K C013 H01H 108.9 . . ?
H01G C013 H01H 107.7 . . ?
C016 C013 C00K 113.5(3) . . ?
C016 C013 H01G 108.9 . . ?
C016 C013 H01H 108.9 . . ?
C00Z C014 H01I 108.7 . . ?
C00Z C014 H01J 108.7 . . ?
C00Z C014 C01C 114.3(3) . . ?
H01I C014 H01J 107.6 . . ?
C01C C014 H01I 108.7 . . ?
C01C C014 H01J 108.7 . . ?
H01K C015 H01L 107.8 . . ?
C017 C015 H01K 109.0 . . ?
C017 C015 H01L 109.0 . . ?
C017 C015 C018 113.0(3) . . ?
C018 C015 H01K 109.0 . . ?
C018 C015 H01L 109.0 . . ?
C013 C016 H01M 109.2 . . ?
C013 C016 H01N 109.2 . . ?
C013 C016 C01B 112.3(3) . . ?
H01M C016 H01N 107.9 . . ?
C01B C016 H01M 109.2 . . ?
C01B C016 H01N 109.2 . . ?
C00Y C017 H01O 108.8 . . ?
C00Y C017 H01P 108.8 . . ?
C015 C017 C00Y 113.7(3) . . ?
C015 C017 H01O 108.8 . . ?
C015 C017 H01P 108.8 . . ?
H01O C017 H01P 107.7 . . ?
C015 C018 H01Q 108.9 . . ?
C015 C018 H01R 108.9 . . ?
H01Q C018 H01R 107.7 . . ?
C019 C018 C015 113.5(3) . . ?
C019 C018 H01Q 108.9 . . ?
C019 C018 H01R 108.9 . . ?
C018 C019 H01S 108.9 . . ?
C018 C019 H01T 108.9 . . ?
H01S C019 H01T 107.7 . . ?
C01D C019 C018 113.3(3) . . ?
C01D C019 H01S 108.9 . . ?
C01D C019 H01T 108.9 . . ?
H01U C01A H01V 107.9 . . ?
C01H C01A H01U 109.2 . . ?
C01H C01A H01V 109.2 . . ?
C01H C01A C01N 112.1(4) . . ?
C01N C01A H01U 109.2 . . ?
C01N C01A H01V 109.2 . . ?
C00Z C01B C016 113.9(3) . . ?
C00Z C01B H01W 108.8 . . ?
C00Z C01B H01X 108.8 . . ?
C016 C01B H01W 108.8 . . ?
C016 C01B H01X 108.8 . . ?
H01W C01B H01X 107.7 . . ?
C014 C01C H01Y 109.0 . . ?
C014 C01C HR 109.0 . . ?
H01Y C01C HR 107.8 . . ?
C01F C01C C014 112.9(4) . . ?
C01F C01C H01Y 109.0 . . ?
C01F C01C HR 109.0 . . ?
C019 C01D H01Z 108.9 . . ?
C019 C01D HS 108.9 . . ?
C019 C01D C01K 113.5(4) . . ?
H01Z C01D HS 107.7 . . ?
C01K C01D H01Z 108.9 . . ?
C01K C01D HS 108.9 . . ?
C00V C01E C010 114.4(3) . . ?
C00V C01E H01 108.7 . . ?
C00V C01E HT 108.7 . . ?
C010 C01E H01 108.7 . . ?
C010 C01E HT 108.7 . . ?
H01 C01E HT 107.6 . . ?
C01C C01F H16 108.8 . . ?
C01C C01F HU 108.8 . . ?
C01C C01F C01L 114.0(4) . . ?
H16 C01F HU 107.7 . . ?
C01L C01F H16 108.8 . . ?
C01L C01F HU 108.8 . . ?
H17 C01G HV 107.8 . . ?
C01J C01G H17 109.1 . . ?
C01J C01G HV 109.1 . . ?
C01J C01G C01P 112.6(4) . . ?
C01P C01G H17 109.1 . . ?
C01P C01G HV 109.1 . . ?
C010 C01H C01A 114.0(4) . . ?
C010 C01H H18 108.8 . . ?
C010 C01H HW 108.8 . . ?
C01A C01H H18 108.8 . . ?
C01A C01H HW 108.8 . . ?
H18 C01H HW 107.7 . . ?
C00R C01I C00X 113.5(3) . . ?
C00R C01I H19 108.9 . . ?
C00R C01I HX 108.9 . . ?
C00X C01I H19 108.9 . . ?
C00X C01I HX 108.9 . . ?
H19 C01I HX 107.7 . . ?
C00X C01J C01G 112.9(4) . . ?
C00X C01J H20 109.0 . . ?
C00X C01J HY 109.0 . . ?
C01G C01J H20 109.0 . . ?
C01G C01J HY 109.0 . . ?
H20 C01J HY 107.8 . . ?
C01D C01K H21 109.0 . . ?
C01D C01K HZ 109.0 . . ?
C01D C01K C01O 113.1(4) . . ?
H21 C01K HZ 107.8 . . ?
C01O C01K H21 109.0 . . ?
C01O C01K HZ 109.0 . . ?
C01F C01L H22 109.2 . . ?
C01F C01L H27 109.2 . . ?
C01F C01L C01M 112.1(4) . . ?
H22 C01L H27 107.9 . . ?
C01M C01L H22 109.2 . . ?
C01M C01L H27 109.2 . . ?
C01L C01M H23 109.5 . . ?
C01L C01M H28 109.5 . . ?
C01L C01M H29 109.5 . . ?
H23 C01M H28 109.5 . . ?
H23 C01M H29 109.5 . . ?
H28 C01M H29 109.5 . . ?
C01A C01N H24 109.5 . . ?
C01A C01N H30 109.5 . . ?
C01A C01N H31 109.5 . . ?
H24 C01N H30 109.5 . . ?
H24 C01N H31 109.5 . . ?
H30 C01N H31 109.5 . . ?
C01K C01O H25 109.5 . . ?
C01K C01O H32 109.5 . . ?
C01K C01O H33 109.5 . . ?
H25 C01O H32 109.5 . . ?
H25 C01O H33 109.5 . . ?
H32 C01O H33 109.5 . . ?
C01G C01P H26 109.5 . . ?
C01G C01P H34 109.5 . . ?
C01G C01P H35 109.5 . . ?
H26 C01P H34 109.5 . . ?
H26 C01P H35 109.5 . . ?
H34 C01P H35 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
Sn01 S002 2.3857(9) . ?
Sn01 S003 2.4056(9) . ?
Sn01 S004 2.3955(9) . ?
Sn01 S005 2.3891(10) . ?
S002 C006 1.836(4) . ?
S003 C007 1.835(4) . ?
S004 C00D 1.832(4) . ?
S005 C00M 1.833(4) . ?
C006 H00A 0.9900 . ?
C006 H00B 0.9900 . ?
C006 C008 1.521(5) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C007 C00G 1.508(5) . ?
C008 H00E 0.9900 . ?
C008 H00F 0.9900 . ?
C008 C009 1.525(5) . ?
C009 H00G 0.9900 . ?
C009 H00H 0.9900 . ?
C009 C00I 1.523(5) . ?
C00A H00I 0.9900 . ?
C00A H00J 0.9900 . ?
C00A C00D 1.519(5) . ?
C00A C00P 1.525(5) . ?
C00B H00K 0.9900 . ?
C00B H00L 0.9900 . ?
C00B C00G 1.526(5) . ?
C00B C00T 1.534(5) . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?
C00C C00L 1.519(5) . ?
C00C C00N 1.521(5) . ?
C00D H00O 0.9900 . ?
C00D H00P 0.9900 . ?
C00E H00Q 0.9900 . ?
C00E H00R 0.9900 . ?
C00E C00I 1.525(5) . ?
C00E C00S 1.529(5) . ?
C00F H00S 0.9900 . ?
C00F H00T 0.9900 . ?
C00F C011 1.526(5) . ?
C00F C012 1.513(5) . ?
C00G H00U 0.9900 . ?
C00G H00V 0.9900 . ?
C00H H00W 0.9900 . ?
C00H H00X 0.9900 . ?
C00H C00M 1.524(5) . ?
C00H C00N 1.529(5) . ?
C00I H00Y 0.9900 . ?
C00I H 0.9900 . ?
C00J H00Z 0.9900 . ?
C00J HA 0.9900 . ?
C00J C00P 1.521(5) . ?
C00J C00Q 1.524(5) . ?
C00K H00 0.9900 . ?
C00K HB 0.9900 . ?
C00K C00T 1.525(5) . ?
C00K C013 1.532(5) . ?
C00L H1 0.9900 . ?
C00L HC 0.9900 . ?
C00L C011 1.521(5) . ?
C00M H2 0.9900 . ?
C00M HD 0.9900 . ?
C00N H3 0.9900 . ?
C00N HE 0.9900 . ?
C00O H4 0.9900 . ?
C00O HF 0.9900 . ?
C00O C00Q 1.519(5) . ?
C00O C00W 1.522(5) . ?
C00P H5 0.9900 . ?
C00P HG 0.9900 . ?
C00Q H6 0.9900 . ?
C00Q HH 0.9900 . ?
C00R H7 0.9900 . ?
C00R HI 0.9900 . ?
C00R C012 1.530(5) . ?
C00R C01I 1.517(5) . ?
C00S H8 0.9900 . ?
C00S HJ 0.9900 . ?
C00S C00Y 1.529(5) . ?
C00T H9 0.9900 . ?
C00T HK 0.9900 . ?
C00U H10 0.9900 . ?
C00U HL 0.9900 . ?
C00U C00V 1.524(5) . ?
C00U C00W 1.521(5) . ?
C00V H11 0.9900 . ?
C00V HM 0.9900 . ?
C00V C01E 1.520(5) . ?
C00W H12 0.9900 . ?
C00W HN 0.9900 . ?
C00X H13 0.9900 . ?
C00X HO 0.9900 . ?
C00X C01I 1.531(5) . ?
C00X C01J 1.522(6) . ?
C00Y H14 0.9900 . ?
C00Y HP 0.9900 . ?
C00Y C017 1.529(5) . ?
C00Z H15 0.9900 . ?
C00Z HQ 0.9900 . ?
C00Z C014 1.524(5) . ?
C00Z C01B 1.525(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01E 1.526(5) . ?
C010 C01H 1.519(5) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C013 C016 1.523(5) . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?
C014 C01C 1.526(5) . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C017 1.524(5) . ?
C015 C018 1.530(5) . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 C01B 1.531(5) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C018 C019 1.524(5) . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?
C019 C01D 1.519(5) . ?
C01A H01U 0.9900 . ?
C01A H01V 0.9900 . ?
C01A C01H 1.528(5) . ?
C01A C01N 1.535(6) . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C01C H01Y 0.9900 . ?
C01C HR 0.9900 . ?
C01C C01F 1.516(5) . ?
C01D H01Z 0.9900 . ?
C01D HS 0.9900 . ?
C01D C01K 1.523(6) . ?
C01E H01 0.9900 . ?
C01E HT 0.9900 . ?
C01F H16 0.9900 . ?
C01F HU 0.9900 . ?
C01F C01L 1.525(6) . ?
C01G H17 0.9900 . ?
C01G HV 0.9900 . ?
C01G C01J 1.525(6) . ?
C01G C01P 1.537(6) . ?
C01H H18 0.9900 . ?
C01H HW 0.9900 . ?
C01I H19 0.9900 . ?
C01I HX 0.9900 . ?
C01J H20 0.9900 . ?
C01J HY 0.9900 . ?
C01K H21 0.9900 . ?
C01K HZ 0.9900 . ?
C01K C01O 1.525(6) . ?
C01L H22 0.9900 . ?
C01L H27 0.9900 . ?
C01L C01M 1.541(6) . ?
C01M H23 0.9800 . ?
C01M H28 0.9800 . ?
C01M H29 0.9800 . ?
C01N H24 0.9800 . ?
C01N H30 0.9800 . ?
C01N H31 0.9800 . ?
C01O H25 0.9800 . ?
C01O H32 0.9800 . ?
C01O H33 0.9800 . ?
C01P H26 0.9800 . ?
C01P H34 0.9800 . ?
C01P H35 0.9800 . ?
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
Sn01 S002 C006 C008 -89.4(3) . . . . ?
Sn01 S003 C007 C00G -152.6(3) . . . . ?
Sn01 S004 C00D C00A -162.0(3) . . . . ?
Sn01 S005 C00M C00H -84.5(3) . . . . ?
S002 C006 C008 C009 -61.8(4) . . . . ?
S003 C007 C00G C00B 179.1(3) . . . . ?
C006 C008 C009 C00I -175.5(3) . . . . ?
C008 C009 C00I C00E 179.8(4) . . . . ?
C00C C00L C011 C00F 178.9(4) . . . . ?
C00D C00A C00P C00J -176.1(4) . . . . ?
C00E C00S C00Y C017 -178.1(4) . . . . ?
C00G C00B C00T C00K 179.6(4) . . . . ?
C00I C00E C00S C00Y 179.1(4) . . . . ?
C00K C013 C016 C01B -178.6(4) . . . . ?
C00L C00C C00N C00H 177.3(4) . . . . ?
C00M C00H C00N C00C -179.7(3) . . . . ?
C00N C00C C00L C011 -179.0(4) . . . . ?
C00N C00H C00M S005 -64.4(4) . . . . ?
C00P C00A C00D S004 176.2(3) . . . . ?
C00P C00J C00Q C00O -178.8(4) . . . . ?
C00Q C00J C00P C00A 177.2(4) . . . . ?
C00Q C00O C00W C00U -179.4(4) . . . . ?
C00S C00E C00I C009 -177.5(4) . . . . ?
C00S C00Y C017 C015 -179.9(4) . . . . ?
C00T C00B C00G C007 -177.9(3) . . . . ?
C00T C00K C013 C016 -179.9(4) . . . . ?
C00U C00V C01E C010 179.7(4) . . . . ?
C00V C00U C00W C00O 179.6(4) . . . . ?
C00W C00O C00Q C00J 178.4(4) . . . . ?
C00W C00U C00V C01E -179.5(4) . . . . ?
C00Z C014 C01C C01F -179.1(4) . . . . ?
C011 C00F C012 C00R 178.9(4) . . . . ?
C012 C00F C011 C00L -178.7(4) . . . . ?
C012 C00R C01I C00X 179.7(4) . . . . ?
C013 C00K C00T C00B -178.9(4) . . . . ?
C013 C016 C01B C00Z -180.0(4) . . . . ?
C014 C00Z C01B C016 -179.0(4) . . . . ?
C014 C01C C01F C01L -179.4(4) . . . . ?
C015 C018 C019 C01D -178.3(4) . . . . ?
C017 C015 C018 C019 179.9(4) . . . . ?
C018 C015 C017 C00Y -179.2(4) . . . . ?
C018 C019 C01D C01K 179.4(4) . . . . ?
C019 C01D C01K C01O -178.6(4) . . . . ?
C01B C00Z C014 C01C -179.7(4) . . . . ?
C01C C01F C01L C01M -178.2(4) . . . . ?
C01E C010 C01H C01A 179.7(4) . . . . ?
C01H C010 C01E C00V -179.2(4) . . . . ?
C01I C00R C012 C00F -179.5(4) . . . . ?
C01I C00X C01J C01G -178.6(4) . . . . ?
C01J C00X C01I C00R -179.6(4) . . . . ?
C01N C01A C01H C010 179.5(4) . . . . ?
C01P C01G C01J C00X 179.8(4) . . . . ?
