# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH388B
_database_code_depnum_ccdc_archive 'CCDC 1840063'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [As4Sn4(Ter)4]*1.5tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C96 H100 As4 Sn4, 1.5(C7 H8)'
_chemical_formula_sum            'C106.50 H112 As4 Sn4'
_chemical_formula_weight         2166.39

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'
As As -0.9300 1.0051 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   14.1569(3)
_cell_length_b                   14.5547(3)
_cell_length_c                   24.0923(5)
_cell_angle_alpha                81.922(2)
_cell_angle_beta                 85.928(2)
_cell_angle_gamma                71.265(2)
_cell_volume                     4652.75(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24901
_cell_measurement_theta_min      3.2288
_cell_measurement_theta_max      75.9498

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             2166
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    10.368
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            53723
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.231
_diffrn_reflns_theta_max         76.141
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19219
_reflns_number_gt                17451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+8.6826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19219
_refine_ls_number_parameters     1193
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.10406(2) 0.35662(2) 0.23848(2) 0.01777(5) Uani 1 1 d . . . . .
Sn2 Sn 0.13632(2) 0.12805(2) 0.19876(2) 0.01770(5) Uani 1 1 d . . . . .
Sn3 Sn 0.32850(2) 0.22632(2) 0.18847(2) 0.01744(5) Uani 1 1 d . . . . .
Sn4 Sn 0.23763(2) 0.15197(2) 0.31966(2) 0.01894(5) Uani 1 1 d . . . . .
As1 As 0.04855(3) 0.20875(3) 0.28936(2) 0.01961(8) Uani 1 1 d . . . . .
As2 As 0.15349(3) 0.29168(3) 0.13886(2) 0.01984(8) Uani 1 1 d . . . . .
As3 As 0.28389(3) 0.31437(3) 0.28100(2) 0.02049(8) Uani 1 1 d . . . . .
As4 As 0.32348(3) 0.04981(3) 0.23520(2) 0.02057(8) Uani 1 1 d . . . . .
C1 C 0.0059(3) 0.5056(2) 0.24136(16) 0.0242(7) Uani 1 1 d . . . . .
C2 C -0.0605(3) 0.5309(3) 0.28732(18) 0.0310(8) Uani 1 1 d . . . . .
C3 C -0.1339(4) 0.6227(3) 0.2833(2) 0.0506(13) Uani 1 1 d . . . . .
H3 H -0.1791 0.6402 0.3140 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1411(4) 0.6879(4) 0.2352(3) 0.0592(16) Uani 1 1 d . . . . .
H4 H -0.1935 0.7484 0.2320 0.071 Uiso 1 1 calc R U . . .
C5 C -0.0724(3) 0.6653(3) 0.1918(2) 0.0411(10) Uani 1 1 d . . . . .
H5 H -0.0768 0.7117 0.1594 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0033(3) 0.5762(3) 0.19453(17) 0.0265(7) Uani 1 1 d . . . . .
C7 C -0.0513(3) 0.4710(3) 0.34361(17) 0.0334(9) Uani 1 1 d . . . . .
C8 C -0.1243(4) 0.4267(3) 0.36407(19) 0.0417(10) Uani 1 1 d . . . . .
C9 C -0.1199(4) 0.3815(3) 0.4190(2) 0.0454(12) Uani 1 1 d . . . . .
H9 H -0.1685 0.3508 0.4325 0.055 Uiso 1 1 calc R U . . .
C10 C -0.0462(4) 0.3798(4) 0.4545(2) 0.0463(12) Uani 1 1 d . . . . .
C11 C 0.0235(4) 0.4252(4) 0.43450(19) 0.0434(11) Uani 1 1 d . . . . .
H11 H 0.0734 0.4254 0.4588 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0228(4) 0.4709(3) 0.37957(18) 0.0372(9) Uani 1 1 d . . . . .
C13 C -0.2056(5) 0.4275(5) 0.3268(2) 0.0578(14) Uani 1 1 d . . . . .
H13A H -0.1765 0.4094 0.2902 0.087 Uiso 1 1 calc R U . . .
H13B H -0.2544 0.4931 0.3219 0.087 Uiso 1 1 calc R U . . .
H13C H -0.2387 0.3804 0.3441 0.087 Uiso 1 1 calc R U . . .
C14 C -0.0426(5) 0.3280(5) 0.5138(2) 0.0633(16) Uani 1 1 d . . . . .
H14A H -0.1107 0.3381 0.5291 0.095 Uiso 1 1 calc R U . . .
H14B H -0.0063 0.3545 0.5372 0.095 Uiso 1 1 calc R U . . .
H14C H -0.0085 0.2578 0.5135 0.095 Uiso 1 1 calc R U . . .
C15 C 0.0970(4) 0.5244(3) 0.3611(2) 0.0410(10) Uani 1 1 d . . . . .
H15A H 0.1457 0.4885 0.3345 0.061 Uiso 1 1 calc R U . . .
H15B H 0.1315 0.5295 0.3938 0.061 Uiso 1 1 calc R U . . .
H15C H 0.0619 0.5901 0.3429 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0830(3) 0.5674(2) 0.14937(16) 0.0251(7) Uani 1 1 d . . . . .
C17 C 0.1712(3) 0.5864(3) 0.16051(16) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.2374(3) 0.5966(3) 0.11654(17) 0.0285(8) Uani 1 1 d . . . . .
H18 H 0.2959 0.6106 0.1241 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2208(3) 0.5870(3) 0.06186(16) 0.0297(8) Uani 1 1 d . . . . .
C20 C 0.1349(3) 0.5651(3) 0.05201(16) 0.0309(8) Uani 1 1 d . . . . .
H20 H 0.1235 0.5556 0.0152 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0658(3) 0.5567(3) 0.09459(16) 0.0282(8) Uani 1 1 d . . . . .
C22 C 0.1932(3) 0.6012(3) 0.21867(17) 0.0326(8) Uani 1 1 d . . . . .
H22A H 0.2432 0.6353 0.2158 0.049 Uiso 1 1 calc R U . . .
H22B H 0.2189 0.5375 0.2414 0.049 Uiso 1 1 calc R U . . .
H22C H 0.1319 0.6403 0.2364 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2923(4) 0.6022(3) 0.01442(18) 0.0376(9) Uani 1 1 d . . . . .
H23A H 0.2965 0.5572 -0.0130 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3586 0.5894 0.0294 0.056 Uiso 1 1 calc R U . . .
H23C H 0.2683 0.6698 -0.0038 0.056 Uiso 1 1 calc R U . . .
C24 C -0.0274(3) 0.5354(3) 0.08142(19) 0.0377(9) Uani 1 1 d . . . . .
H24A H -0.0291 0.5338 0.0410 0.057 Uiso 1 1 calc R U . . .
H24B H -0.0864 0.5866 0.0932 0.057 Uiso 1 1 calc R U . . .
H24C H -0.0272 0.4719 0.1015 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0559(3) 0.0325(3) 0.17482(14) 0.0210(7) Uani 1 1 d . . . . .
C26 C 0.0967(3) -0.0689(3) 0.17039(14) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.0314(3) -0.1243(3) 0.17123(17) 0.0308(8) Uani 1 1 d . . . . .
H27 H 0.0584 -0.1929 0.1704 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0706(3) -0.0819(3) 0.17317(19) 0.0337(9) Uani 1 1 d . . . . .
H28 H -0.1131 -0.1212 0.1749 0.040 Uiso 1 1 calc R U . . .
C29 C -0.1109(3) 0.0185(3) 0.17255(18) 0.0311(8) Uani 1 1 d . . . . .
H29 H -0.1811 0.0486 0.1713 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0484(3) 0.0758(3) 0.17377(15) 0.0257(7) Uani 1 1 d . . . . .
C31A C 0.2037(3) -0.1220(3) 0.15713(16) 0.0255(7) Uani 0.572(18) 1 d . . P A 1
C32A C 0.2801(16) -0.1677(18) 0.2034(8) 0.016(2) Uani 0.572(18) 1 d . . P A 1
C33A C 0.3777(18) -0.222(2) 0.1882(10) 0.028(3) Uani 0.572(18) 1 d . . P A 1
H33A H 0.4245 -0.2499 0.2171 0.034 Uiso 0.572(18) 1 calc R U P A 1
C34A C 0.4096(12) -0.2364(13) 0.1339(8) 0.029(3) Uani 0.572(18) 1 d . . P A 1
C35A C 0.338(2) -0.199(3) 0.0924(15) 0.033(6) Uani 0.572(18) 1 d . . P A 1
H35A H 0.3560 -0.2111 0.0548 0.040 Uiso 0.572(18) 1 calc R U P A 1
C36A C 0.2382(17) -0.1413(17) 0.1060(8) 0.024(3) Uani 0.572(18) 1 d . . P A 1
C37A C 0.249(3) -0.158(3) 0.259(2) 0.030(3) Uani 0.572(18) 1 d . . P A 1
H37A H 0.3043 -0.1545 0.2805 0.045 Uiso 0.572(18) 1 calc R U P A 1
H37B H 0.2293 -0.2151 0.2758 0.045 Uiso 0.572(18) 1 calc R U P A 1
H37C H 0.1924 -0.0986 0.2611 0.045 Uiso 0.572(18) 1 calc R U P A 1
C38A C 0.5158(13) -0.2859(12) 0.1204(8) 0.048(4) Uani 0.572(18) 1 d . . P A 1
H38A H 0.5207 -0.3345 0.0950 0.073 Uiso 0.572(18) 1 calc R U P A 1
H38B H 0.5507 -0.3186 0.1549 0.073 Uiso 0.572(18) 1 calc R U P A 1
H38C H 0.5465 -0.2375 0.1021 0.073 Uiso 0.572(18) 1 calc R U P A 1
C39A C 0.157(3) -0.1134(19) 0.0553(15) 0.045(4) Uani 0.572(18) 1 d . . P A 1
H39A H 0.1930 -0.1175 0.0189 0.067 Uiso 0.572(18) 1 calc R U P A 1
H39B H 0.1116 -0.0468 0.0566 0.067 Uiso 0.572(18) 1 calc R U P A 1
H39C H 0.1187 -0.1594 0.0603 0.067 Uiso 0.572(18) 1 calc R U P A 1
C31B C 0.2037(3) -0.1220(3) 0.15713(16) 0.0255(7) Uani 0.428(18) 1 d . . P A 2
C32B C 0.265(2) -0.161(3) 0.1916(12) 0.016(2) Uani 0.428(18) 1 d . . P A 2
C33B C 0.362(3) -0.218(3) 0.1758(13) 0.028(3) Uani 0.428(18) 1 d . . P A 2
H33B H 0.4108 -0.2469 0.2033 0.034 Uiso 0.428(18) 1 calc R U P A 2
C34B C 0.3851(17) -0.2299(19) 0.1200(12) 0.029(3) Uani 0.428(18) 1 d . . P A 2
C35B C 0.314(3) -0.191(4) 0.083(2) 0.033(6) Uani 0.428(18) 1 d . . P A 2
H35B H 0.3309 -0.2009 0.0445 0.040 Uiso 0.428(18) 1 calc R U P A 2
C36B C 0.219(2) -0.137(3) 0.0948(11) 0.024(3) Uani 0.428(18) 1 d . . P A 2
C37B C 0.240(4) -0.164(5) 0.258(3) 0.030(3) Uani 0.428(18) 1 d . . P A 2
H37D H 0.2988 -0.2051 0.2790 0.045 Uiso 0.428(18) 1 calc R U P A 2
H37E H 0.1848 -0.1913 0.2677 0.045 Uiso 0.428(18) 1 calc R U P A 2
H37F H 0.2202 -0.0976 0.2686 0.045 Uiso 0.428(18) 1 calc R U P A 2
C38B C 0.4943(19) -0.2884(18) 0.0999(11) 0.048(4) Uani 0.428(18) 1 d . . P A 2
H38D H 0.4903 -0.3256 0.0697 0.073 Uiso 0.428(18) 1 calc R U P A 2
H38E H 0.5295 -0.3334 0.1314 0.073 Uiso 0.428(18) 1 calc R U P A 2
H38F H 0.5306 -0.2422 0.0860 0.073 Uiso 0.428(18) 1 calc R U P A 2
C39B C 0.148(5) -0.089(3) 0.058(2) 0.045(4) Uani 0.428(18) 1 d . . P A 2
H39D H 0.1765 -0.0937 0.0196 0.067 Uiso 0.428(18) 1 calc R U P A 2
H39E H 0.1221 -0.0201 0.0640 0.067 Uiso 0.428(18) 1 calc R U P A 2
H39F H 0.0937 -0.1177 0.0626 0.067 Uiso 0.428(18) 1 calc R U P A 2
C40 C -0.0985(3) 0.1836(3) 0.17037(15) 0.0243(7) Uani 1 1 d . . . . .
C41 C -0.0894(3) 0.2444(3) 0.12069(16) 0.0247(7) Uani 1 1 d . . . . .
C42 C -0.1417(3) 0.3449(3) 0.11728(16) 0.0285(8) Uani 1 1 d . . . . .
H42 H -0.1337 0.3866 0.0845 0.034 Uiso 1 1 calc R U . . .
C43 C -0.2044(3) 0.3848(3) 0.16022(18) 0.0293(8) Uani 1 1 d . . . . .
C44 C -0.2167(3) 0.3230(3) 0.20782(17) 0.0283(8) Uani 1 1 d . . . . .
H44 H -0.2623 0.3492 0.2368 0.034 Uiso 1 1 calc R U . . .
C45 C -0.1635(3) 0.2238(3) 0.21391(16) 0.0261(7) Uani 1 1 d . . . . .
C46 C -0.0300(3) 0.2041(3) 0.06986(16) 0.0325(8) Uani 1 1 d . . . . .
H46A H -0.0484 0.2532 0.0369 0.049 Uiso 1 1 calc R U . . .
H46B H -0.0446 0.1450 0.0635 0.049 Uiso 1 1 calc R U . . .
H46C H 0.0414 0.1878 0.0763 0.049 Uiso 1 1 calc R U . . .
C47 C -0.2589(3) 0.4940(3) 0.1559(2) 0.0436(11) Uani 1 1 d . . . . .
H47A H -0.2717 0.5203 0.1164 0.065 Uiso 1 1 calc R U . . .
H47B H -0.2177 0.5266 0.1712 0.065 Uiso 1 1 calc R U . . .
H47C H -0.3224 0.5055 0.1771 0.065 Uiso 1 1 calc R U . . .
C48 C -0.1789(3) 0.1609(3) 0.26658(17) 0.0323(8) Uani 1 1 d . . . . .
H48A H -0.2188 0.1207 0.2584 0.048 Uiso 1 1 calc R U . . .
H48B H -0.2140 0.2026 0.2951 0.048 Uiso 1 1 calc R U . . .
H48C H -0.1141 0.1184 0.2806 0.048 Uiso 1 1 calc R U . . .
C49 C 0.4629(2) 0.2196(2) 0.13653(14) 0.0198(6) Uani 1 1 d . . . . .
C50 C 0.4760(3) 0.1755(3) 0.08698(14) 0.0225(7) Uani 1 1 d . . . . .
C51 C 0.5706(3) 0.1474(3) 0.06047(16) 0.0297(8) Uani 1 1 d . . . . .
H51 H 0.5798 0.1158 0.0277 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6510(3) 0.1654(3) 0.08155(17) 0.0342(9) Uani 1 1 d . . . . .
H52 H 0.7157 0.1421 0.0649 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6357(3) 0.2175(3) 0.12691(16) 0.0288(8) Uani 1 1 d . . . . .
H53 H 0.6890 0.2347 0.1396 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5422(3) 0.2449(3) 0.15434(14) 0.0227(7) Uani 1 1 d . . . . .
C55 C 0.3913(3) 0.1635(3) 0.05789(14) 0.0242(7) Uani 1 1 d . . . . .
C56 C 0.3789(3) 0.0713(3) 0.05919(15) 0.0286(8) Uani 1 1 d . . . . .
C57 C 0.3045(3) 0.0623(3) 0.02777(17) 0.0349(9) Uani 1 1 d . . . . .
H57 H 0.2948 0.0002 0.0297 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2441(4) 0.1404(3) -0.00629(17) 0.0362(9) Uani 1 1 d . . . . .
C59 C 0.2576(3) 0.2308(3) -0.00711(16) 0.0341(9) Uani 1 1 d . . . . .
H59 H 0.2163 0.2854 -0.0300 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3297(3) 0.2444(3) 0.02451(15) 0.0277(8) Uani 1 1 d . . . . .
C61 C 0.4473(4) -0.0171(3) 0.0929(2) 0.0404(10) Uani 1 1 d . . . . .
H61A H 0.4968 -0.0560 0.0678 0.061 Uiso 1 1 calc R U . . .
H61B H 0.4081 -0.0569 0.1126 0.061 Uiso 1 1 calc R U . . .
H61C H 0.4814 0.0041 0.1203 0.061 Uiso 1 1 calc R U . . .
C62 C 0.1665(5) 0.1279(5) -0.0421(2) 0.0566(14) Uani 1 1 d . . . . .
H62A H 0.1105 0.1888 -0.0469 0.085 Uiso 1 1 calc R U . . .
H62B H 0.1424 0.0748 -0.0238 0.085 Uiso 1 1 calc R U . . .
H62C H 0.1964 0.1119 -0.0789 0.085 Uiso 1 1 calc R U . . .
C63 C 0.3402(4) 0.3446(3) 0.02224(18) 0.0367(9) Uani 1 1 d . . . . .
H63A H 0.4109 0.3398 0.0180 0.055 Uiso 1 1 calc R U . . .
H63B H 0.3126 0.3720 0.0570 0.055 Uiso 1 1 calc R U . . .
H63C H 0.3039 0.3873 -0.0097 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5269(3) 0.3127(3) 0.19787(15) 0.0236(7) Uani 1 1 d . . . . .
C65 C 0.5040(3) 0.4130(3) 0.17929(17) 0.0293(8) Uani 1 1 d . . . . .
C66 C 0.4877(3) 0.4784(3) 0.2185(2) 0.0379(9) Uani 1 1 d . . . . .
H66 H 0.4700 0.5465 0.2059 0.045 Uiso 1 1 calc R U . . .
C67 C 0.4968(4) 0.4466(4) 0.2752(2) 0.0461(11) Uani 1 1 d . . . . .
C68 C 0.5214(3) 0.3471(4) 0.29281(18) 0.0426(11) Uani 1 1 d . . . . .
H68 H 0.5282 0.3246 0.3317 0.051 Uiso 1 1 calc R U . . .
C69 C 0.5364(3) 0.2790(3) 0.25495(16) 0.0306(8) Uani 1 1 d . . . . .
C70 C 0.4979(4) 0.4498(3) 0.11806(19) 0.0385(9) Uani 1 1 d . . . . .
H70A H 0.5638 0.4251 0.0999 0.058 Uiso 1 1 calc R U . . .
H70B H 0.4760 0.5214 0.1131 0.058 Uiso 1 1 calc R U . . .
H70C H 0.4500 0.4269 0.1011 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4757(6) 0.5189(6) 0.3176(3) 0.075(2) Uani 1 1 d . . . . .
H71A H 0.4223 0.5784 0.3042 0.113 Uiso 1 1 calc R U . . .
H71B H 0.5362 0.5355 0.3224 0.113 Uiso 1 1 calc R U . . .
H71C H 0.4551 0.4896 0.3536 0.113 Uiso 1 1 calc R U . . .
C72 C 0.5580(3) 0.1718(3) 0.27577(17) 0.0372(9) Uani 1 1 d . . . . .
H72A H 0.4950 0.1577 0.2846 0.056 Uiso 1 1 calc R U . . .
H72B H 0.5976 0.1553 0.3096 0.056 Uiso 1 1 calc R U . . .
H72C H 0.5953 0.1328 0.2467 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2420(3) 0.1056(3) 0.41042(14) 0.0273(8) Uani 1 1 d . . . . .
C74 C 0.2963(3) 0.1384(3) 0.44564(16) 0.0299(8) Uani 1 1 d . . . . .
C75 C 0.2720(3) 0.1373(4) 0.50293(17) 0.0376(10) Uani 1 1 d . . . . .
H75 H 0.3074 0.1620 0.5260 0.045 Uiso 1 1 calc R U . . .
C76 C 0.1976(4) 0.1010(4) 0.52650(16) 0.0411(10) Uani 1 1 d . . . . .
H76 H 0.1798 0.1032 0.5652 0.049 Uiso 1 1 calc R U . . .
C77 C 0.1487(3) 0.0612(3) 0.49308(16) 0.0364(9) Uani 1 1 d . . . . .
H77 H 0.0997 0.0332 0.5096 0.044 Uiso 1 1 calc R U . . .
C78 C 0.1705(3) 0.0617(3) 0.43590(15) 0.0280(8) Uani 1 1 d . . . . .
C79 C 0.3903(3) 0.1645(3) 0.42994(15) 0.0334(9) Uani 1 1 d . . . . .
C80 C 0.3932(3) 0.2584(4) 0.43511(17) 0.0379(10) Uani 1 1 d . . . . .
C81 C 0.4859(4) 0.2741(4) 0.43562(19) 0.0442(11) Uani 1 1 d . . . . .
H81 H 0.4879 0.3374 0.4398 0.053 Uiso 1 1 calc R U . . .
C82 C 0.5747(3) 0.1989(4) 0.43014(18) 0.0439(12) Uani 1 1 d . . . . .
C83 C 0.5701(3) 0.1083(4) 0.42265(17) 0.0433(11) Uani 1 1 d . . . . .
H83 H 0.6305 0.0574 0.4172 0.052 Uiso 1 1 calc R U . . .
C84 C 0.4798(3) 0.0887(4) 0.42272(16) 0.0387(10) Uani 1 1 d . . . . .
C85 C 0.2991(4) 0.3419(4) 0.4407(2) 0.0470(11) Uani 1 1 d . . . . .
H85A H 0.3128 0.4039 0.4296 0.070 Uiso 1 1 calc R U . . .
H85B H 0.2744 0.3390 0.4798 0.070 Uiso 1 1 calc R U . . .
H85C H 0.2485 0.3374 0.4164 0.070 Uiso 1 1 calc R U . . .
C86 C 0.6741(4) 0.2171(5) 0.4301(2) 0.0619(17) Uani 1 1 d . . . . .
H86A H 0.6921 0.2400 0.3918 0.093 Uiso 1 1 calc R U . . .
H86B H 0.7255 0.1563 0.4438 0.093 Uiso 1 1 calc R U . . .
H86C H 0.6691 0.2670 0.4546 0.093 Uiso 1 1 calc R U . . .
C87 C 0.4803(4) -0.0133(4) 0.4172(2) 0.0474(11) Uani 1 1 d . . . . .
H87A H 0.4492 -0.0130 0.3821 0.071 Uiso 1 1 calc R U . . .
H87B H 0.4428 -0.0360 0.4490 0.071 Uiso 1 1 calc R U . . .
H87C H 0.5493 -0.0571 0.4171 0.071 Uiso 1 1 calc R U . . .
C88 C 0.1193(3) 0.0078(3) 0.40638(15) 0.0284(8) Uani 1 1 d . . . . .
C89 C 0.0157(3) 0.0437(3) 0.39924(15) 0.0301(8) Uani 1 1 d . . . . .
C90 C -0.0314(3) -0.0131(3) 0.37618(16) 0.0345(9) Uani 1 1 d . . . . .
H90 H -0.1008 0.0129 0.3694 0.041 Uiso 1 1 calc R U . . .
C91 C 0.0204(4) -0.1056(4) 0.36317(17) 0.0400(10) Uani 1 1 d . . . . .
C92 C 0.1218(4) -0.1431(3) 0.37431(19) 0.0419(11) Uani 1 1 d . . . . .
H92 H 0.1573 -0.2084 0.3680 0.050 Uiso 1 1 calc R U . . .
C93 C 0.1724(3) -0.0874(3) 0.39442(17) 0.0357(9) Uani 1 1 d . . . . .
C94 C -0.0467(3) 0.1405(3) 0.41742(17) 0.0324(8) Uani 1 1 d . . . . .
H94A H -0.0059 0.1841 0.4153 0.049 Uiso 1 1 calc R U . . .
H94B H -0.0713 0.1300 0.4561 0.049 Uiso 1 1 calc R U . . .
H94C H -0.1035 0.1703 0.3927 0.049 Uiso 1 1 calc R U . . .
C95 C -0.0309(5) -0.1659(4) 0.3375(2) 0.0550(14) Uani 1 1 d . . . . .
H95A H -0.0997 -0.1261 0.3288 0.083 Uiso 1 1 calc R U . . .
H95B H -0.0313 -0.2232 0.3642 0.083 Uiso 1 1 calc R U . . .
H95C H 0.0052 -0.1874 0.3030 0.083 Uiso 1 1 calc R U . . .
C96 C 0.2837(4) -0.1315(4) 0.4043(2) 0.0506(12) Uani 1 1 d . . . . .
H96A H 0.3206 -0.1033 0.3745 0.076 Uiso 1 1 calc R U . . .
H96B H 0.3036 -0.2025 0.4042 0.076 Uiso 1 1 calc R U . . .
H96C H 0.2984 -0.1172 0.4407 0.076 Uiso 1 1 calc R U . . .
C1S C 0.326(3) 0.436(3) 0.5693(14) 0.37(3) Uani 0.5 1 d D U P B -1
H1S1 H 0.2695 0.4956 0.5696 0.559 Uiso 0.5 1 calc R U P B -1
H1S2 H 0.3443 0.4070 0.6079 0.559 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.3085 0.3889 0.5500 0.559 Uiso 0.5 1 calc R U P B -1
C2S C 0.411(2) 0.459(2) 0.5400(10) 0.164(14) Uani 0.5 1 d DG U P B -1
C3S C 0.509(2) 0.403(2) 0.5522(9) 0.162(13) Uani 0.5 1 d DG U P B -1
H3S H 0.5218 0.3488 0.5809 0.194 Uiso 0.5 1 calc R U P B -1
C4S C 0.587(2) 0.426(3) 0.5223(13) 0.171(14) Uani 0.5 1 d DG U P B -1
H4S H 0.6543 0.3879 0.5306 0.205 Uiso 0.5 1 calc R U P B -1
C5S C 0.568(3) 0.505(3) 0.4803(13) 0.162(13) Uani 0.5 1 d DG U P B -1
H5S H 0.6221 0.5209 0.4599 0.194 Uiso 0.5 1 calc R U P B -1
C6S C 0.471(3) 0.561(2) 0.4681(12) 0.185(16) Uani 0.5 1 d DG U P B -1
H6S H 0.4574 0.6149 0.4394 0.221 Uiso 0.5 1 calc R U P B -1
C7S C 0.392(2) 0.538(2) 0.4980(11) 0.190(16) Uani 0.5 1 d DG U P B -1
H7S H 0.3249 0.5759 0.4897 0.227 Uiso 0.5 1 calc R U P B -1
C1T C 0.601(4) 0.958(2) 0.2383(13) 0.33(3) Uani 0.393(3) 1 d D U P C 2
H1T1 H 0.6534 0.9882 0.2402 0.493 Uiso 0.393(3) 1 calc R U P C 2
H1T2 H 0.5355 1.0079 0.2394 0.493 Uiso 0.393(3) 1 calc R U P C 2
H1T3 H 0.6097 0.9289 0.2032 0.493 Uiso 0.393(3) 1 calc R U P C 2
C2T C 0.6084(12) 0.8837(10) 0.2849(7) 0.101(7) Uani 0.393(3) 1 d DG U P C 2
C3T C 0.5445(10) 0.8292(13) 0.2990(8) 0.109(8) Uani 0.393(3) 1 d DG U P C 2
H3T H 0.4877 0.8405 0.2771 0.131 Uiso 0.393(3) 1 calc R U P C 2
C4T C 0.5631(11) 0.7584(12) 0.3450(9) 0.136(9) Uani 0.393(3) 1 d DG U P C 2
H4T H 0.5191 0.7209 0.3547 0.163 Uiso 0.393(3) 1 calc R U P C 2
C5T C 0.6456(11) 0.7420(11) 0.3767(7) 0.117(8) Uani 0.393(3) 1 d DG U P C 2
H5T H 0.6584 0.6932 0.4084 0.140 Uiso 0.393(3) 1 calc R U P C 2
C6T C 0.7095(9) 0.7965(13) 0.3626(7) 0.110(8) Uani 0.393(3) 1 d DG U P C 2
H6T H 0.7663 0.7852 0.3845 0.132 Uiso 0.393(3) 1 calc R U P C 2
C7T C 0.6909(11) 0.8673(11) 0.3166(7) 0.107(9) Uani 0.393(3) 1 d DG U P C 2
H7T H 0.7349 0.9048 0.3069 0.128 Uiso 0.393(3) 1 calc R U P C 2
C1U C 0.534(3) 0.729(3) 0.288(3) 0.45(4) Uani 0.372(3) 1 d D U P D 3
H1U1 H 0.5387 0.7056 0.3280 0.671 Uiso 0.372(3) 1 calc R U P D 3
H1U2 H 0.5645 0.6744 0.2662 0.671 Uiso 0.372(3) 1 calc R U P D 3
H1U3 H 0.4640 0.7599 0.2782 0.671 Uiso 0.372(3) 1 calc R U P D 3
C2U C 0.5865(12) 0.8005(13) 0.2748(10) 0.144(12) Uani 0.372(3) 1 d DG U P D 3
C3U C 0.5886(12) 0.8540(11) 0.2231(10) 0.115(9) Uani 0.372(3) 1 d DG U P D 3
H3U H 0.5535 0.8457 0.1929 0.139 Uiso 0.372(3) 1 calc R U P D 3
C4U C 0.6414(14) 0.9196(11) 0.2150(11) 0.154(13) Uani 0.372(3) 1 d DG U P D 3
H4U H 0.6429 0.9565 0.1794 0.184 Uiso 0.372(3) 1 calc R U P D 3
C5U C 0.6922(13) 0.9316(13) 0.2587(13) 0.133(10) Uani 0.372(3) 1 d DG U P D 3
H5U H 0.7287 0.9769 0.2532 0.160 Uiso 0.372(3) 1 calc R U P D 3
C6U C 0.6902(15) 0.8781(19) 0.3104(11) 0.164(16) Uani 0.372(3) 1 d DG U P D 3
H6U H 0.7253 0.8865 0.3405 0.197 Uiso 0.372(3) 1 calc R U P D 3
C7U C 0.6373(16) 0.8126(19) 0.3184(8) 0.170(13) Uani 0.372(3) 1 d DG U P D 3
H7U H 0.6359 0.7756 0.3541 0.204 Uiso 0.372(3) 1 calc R U P D 3
C1V C 0.577(4) 0.793(5) 0.3241(17) 0.29(4) Uani 0.235(3) 1 d D U P E 4
H1V1 H 0.5657 0.8502 0.3437 0.442 Uiso 0.235(3) 1 calc R U P E 4
H1V2 H 0.6307 0.7381 0.3420 0.442 Uiso 0.235(3) 1 calc R U P E 4
H1V3 H 0.5156 0.7749 0.3260 0.442 Uiso 0.235(3) 1 calc R U P E 4
C2V C 0.604(2) 0.8154(19) 0.2662(12) 0.106(12) Uani 0.235(3) 1 d DG U P E 4
C3V C 0.6259(19) 0.7536(14) 0.2252(15) 0.109(11) Uani 0.235(3) 1 d DG U P E 4
H3V H 0.6228 0.6889 0.2341 0.130 Uiso 0.235(3) 1 calc R U P E 4
C4V C 0.6519(18) 0.7858(18) 0.1714(13) 0.117(12) Uani 0.235(3) 1 d DG U P E 4
H4V H 0.6667 0.7433 0.1433 0.140 Uiso 0.235(3) 1 calc R U P E 4
C5V C 0.6565(17) 0.8798(19) 0.1586(9) 0.106(11) Uani 0.235(3) 1 d DG U P E 4
H5V H 0.6744 0.9020 0.1216 0.127 Uiso 0.235(3) 1 calc R U P E 4
C6V C 0.6351(17) 0.9417(13) 0.1996(10) 0.055(6) Uani 0.235(3) 1 d DG U P E 4
H6V H 0.6383 1.0063 0.1908 0.065 Uiso 0.235(3) 1 calc R U P E 4
C7V C 0.6091(19) 0.9094(17) 0.2534(9) 0.101(7) Uani 0.235(3) 1 d DG U P E 4
H7V H 0.5944 0.9519 0.2816 0.121 Uiso 0.235(3) 1 calc R U P E 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.175(3) . ?
Sn1 As1 2.6382(4) . ?
Sn1 As3 2.6639(4) . ?
Sn1 As2 2.6678(4) . ?
Sn2 C25 2.213(3) . ?
Sn2 As1 2.6620(4) . ?
Sn2 As2 2.6776(4) . ?
Sn2 As4 2.6830(4) . ?
Sn3 C49 2.185(3) . ?
Sn3 As2 2.6569(4) . ?
Sn3 As3 2.6633(4) . ?
Sn3 As4 2.6768(4) . ?
Sn4 C73 2.195(3) . ?
Sn4 As1 2.6585(4) . ?
Sn4 As4 2.6772(4) . ?
Sn4 As3 2.6781(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.400(6) . ?
C2 C7 1.496(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C16 1.498(5) . ?
C7 C12 1.408(7) . ?
C7 C8 1.412(6) . ?
C8 C9 1.388(7) . ?
C8 C13 1.504(8) . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(7) . ?
C10 C14 1.515(7) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(5) . ?
C16 C17 1.413(5) . ?
C17 C18 1.388(6) . ?
C17 C22 1.516(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 C23 1.513(6) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.407(5) . ?
C25 C26 1.418(5) . ?
C26 C27 1.406(5) . ?
C26 C31A 1.498(5) . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(5) . ?
C29 H29 0.9500 . ?
C30 C40 1.493(5) . ?
C31A C36A 1.32(2) . ?
C31A C32A 1.535(14) . ?
C32A C37A 1.40(6) . ?
C32A C33A 1.40(4) . ?
C33A C34A 1.38(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.40(2) . ?
C34A C38A 1.48(2) . ?
C35A C36A 1.44(4) . ?
C35A H35A 0.9500 . ?
C36A C39A 1.65(4) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C32B C33B 1.41(6) . ?
C32B C37B 1.62(8) . ?
C33B C34B 1.38(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.33(3) . ?
C34B C38B 1.59(3) . ?
C35B C36B 1.35(6) . ?
C35B H35B 0.9500 . ?
C36B C39B 1.34(7) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 C45 1.407(6) . ?
C40 C41 1.409(5) . ?
C41 C42 1.406(5) . ?
C41 C46 1.513(6) . ?
C42 C43 1.379(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(6) . ?
C43 C47 1.520(6) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C48 1.503(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.398(5) . ?
C49 C50 1.407(5) . ?
C50 C51 1.402(5) . ?
C50 C55 1.500(5) . ?
C51 C52 1.390(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(5) . ?
C53 H53 0.9500 . ?
C54 C64 1.497(5) . ?
C55 C60 1.402(5) . ?
C55 C56 1.404(5) . ?
C56 C57 1.389(6) . ?
C56 C61 1.507(6) . ?
C57 C58 1.382(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(6) . ?
C58 C62 1.515(6) . ?
C59 C60 1.394(6) . ?
C59 H59 0.9500 . ?
C60 C63 1.505(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.394(5) . ?
C64 C65 1.403(6) . ?
C65 C66 1.390(6) . ?
C65 C70 1.496(6) . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(8) . ?
C67 C71 1.517(7) . ?
C68 C69 1.396(6) . ?
C68 H68 0.9500 . ?
C69 C72 1.507(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.407(6) . ?
C73 C78 1.423(5) . ?
C74 C75 1.398(5) . ?
C74 C79 1.506(6) . ?
C75 C76 1.378(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(5) . ?
C77 H77 0.9500 . ?
C78 C88 1.498(5) . ?
C79 C80 1.404(7) . ?
C79 C84 1.406(6) . ?
C80 C81 1.404(6) . ?
C80 C85 1.500(7) . ?
C81 C82 1.390(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.377(8) . ?
C82 C86 1.513(6) . ?
C83 C84 1.397(6) . ?
C83 H83 0.9500 . ?
C84 C87 1.506(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.405(6) . ?
C88 C93 1.407(6) . ?
C89 C90 1.405(6) . ?
C89 C94 1.509(6) . ?
C90 C91 1.378(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.393(7) . ?
C91 C95 1.519(6) . ?
C92 C93 1.392(7) . ?
C92 H92 0.9500 . ?
C93 C96 1.521(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S C2S 1.453(18) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.43(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.380(5) . ?
C2T C7T 1.380(5) . ?
C3T C4T 1.380(5) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.380(5) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.380(5) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.380(5) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
C1U C2U 1.44(2) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
C2U C7U 1.376(5) . ?
C2U C3U 1.377(5) . ?
C3U C4U 1.376(5) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.376(5) . ?
C4U H4U 0.9500 . ?
C5U C6U 1.376(5) . ?
C5U H5U 0.9500 . ?
C6U C7U 1.376(5) . ?
C6U H6U 0.9500 . ?
C7U H7U 0.9500 . ?
C1V C2V 1.44(2) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
C2V C3V 1.381(6) . ?
C2V C7V 1.382(6) . ?
C3V C4V 1.381(6) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.381(6) . ?
C4V H4V 0.9500 . ?
C5V C6V 1.381(6) . ?
C5V H5V 0.9500 . ?
C6V C7V 1.381(6) . ?
C6V H6V 0.9500 . ?
C7V H7V 0.9500 . ?

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
C1 Sn1 As1 119.77(10) . . ?
C1 Sn1 As3 115.94(10) . . ?
As1 Sn1 As3 100.474(13) . . ?
C1 Sn1 As2 118.62(10) . . ?
As1 Sn1 As2 97.718(13) . . ?
As3 Sn1 As2 100.693(13) . . ?
C25 Sn2 As1 109.84(9) . . ?
C25 Sn2 As2 126.68(9) . . ?
As1 Sn2 As2 96.897(13) . . ?
C25 Sn2 As4 119.96(9) . . ?
As1 Sn2 As4 99.108(13) . . ?
As2 Sn2 As4 99.038(13) . . ?
C49 Sn3 As2 118.22(9) . . ?
C49 Sn3 As3 123.50(9) . . ?
As2 Sn3 As3 100.990(13) . . ?
C49 Sn3 As4 112.80(9) . . ?
As2 Sn3 As4 99.719(13) . . ?
As3 Sn3 As4 97.336(13) . . ?
C73 Sn4 As1 108.16(10) . . ?
C73 Sn4 As4 129.62(11) . . ?
As1 Sn4 As4 99.344(13) . . ?
C73 Sn4 As3 118.16(11) . . ?
As1 Sn4 As3 99.585(13) . . ?
As4 Sn4 As3 96.967(13) . . ?
Sn1 As1 Sn4 79.794(12) . . ?
Sn1 As1 Sn2 81.822(12) . . ?
Sn4 As1 Sn2 80.680(12) . . ?
Sn3 As2 Sn1 78.588(12) . . ?
Sn3 As2 Sn2 80.226(12) . . ?
Sn1 As2 Sn2 80.985(12) . . ?
Sn3 As3 Sn1 78.544(12) . . ?
Sn3 As3 Sn4 81.554(12) . . ?
Sn1 As3 Sn4 78.984(12) . . ?
Sn3 As4 Sn4 81.325(12) . . ?
Sn3 As4 Sn2 79.772(12) . . ?
Sn4 As4 Sn2 79.961(12) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 Sn1 119.2(3) . . ?
C2 C1 Sn1 121.2(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 116.1(4) . . ?
C1 C2 C7 124.3(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C16 115.9(3) . . ?
C1 C6 C16 124.8(3) . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 C2 119.0(4) . . ?
C8 C7 C2 120.8(4) . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 C13 120.2(5) . . ?
C7 C8 C13 120.6(4) . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 C14 121.2(5) . . ?
C9 C10 C14 120.2(5) . . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 C15 119.5(4) . . ?
C7 C12 C15 121.4(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.2(4) . . ?
C21 C16 C6 121.6(3) . . ?
C17 C16 C6 118.4(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C22 118.8(3) . . ?
C16 C17 C22 121.9(4) . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C23 121.0(4) . . ?
C20 C19 C23 121.3(4) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.8(4) . . ?
C20 C21 C24 119.7(4) . . ?
C16 C21 C24 120.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.7(3) . . ?
C30 C25 Sn2 114.0(2) . . ?
C26 C25 Sn2 126.4(3) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 C31A 114.9(3) . . ?
C25 C26 C31A 125.8(3) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 C40 116.2(3) . . ?
C25 C30 C40 123.1(3) . . ?
C36A C31A C26 123.5(9) . . ?
C36A C31A C32A 114.6(13) . . ?
C26 C31A C32A 121.7(10) . . ?
C37A C32A C33A 122.2(19) . . ?
C37A C32A C31A 119(2) . . ?
C33A C32A C31A 118.6(16) . . ?
C34A C33A C32A 123.8(11) . . ?
C34A C33A H33A 118.1 . . ?
C32A C33A H33A 118.1 . . ?
C33A C34A C35A 117(2) . . ?
C33A C34A C38A 120.9(11) . . ?
C35A C34A C38A 122(2) . . ?
C34A C35A C36A 121(3) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A H35A 119.7 . . ?
C31A C36A C35A 125.1(15) . . ?
C31A C36A C39A 118(2) . . ?
C35A C36A C39A 116(2) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C33B C32B C37B 116(3) . . ?
C34B C33B C32B 119.9(19) . . ?
C34B C33B H33B 120.1 . . ?
C32B C33B H33B 120.1 . . ?
C35B C34B C33B 119(3) . . ?
C35B C34B C38B 120(3) . . ?
C33B C34B C38B 122(2) . . ?
C34B C35B C36B 125(4) . . ?
C34B C35B H35B 117.7 . . ?
C36B C35B H35B 117.7 . . ?
C39B C36B C35B 126(4) . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 C30 120.5(3) . . ?
C41 C40 C30 119.7(3) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 C46 119.0(3) . . ?
C40 C41 C46 122.1(3) . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 C47 120.8(4) . . ?
C44 C43 C47 120.5(4) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C40 119.8(4) . . ?
C44 C45 C48 119.0(4) . . ?
C40 C45 C48 121.2(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 118.5(3) . . ?
C54 C49 Sn3 122.4(2) . . ?
C50 C49 Sn3 118.4(2) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 C55 117.2(3) . . ?
C49 C50 C55 123.0(3) . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.3(4) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.6(3) . . ?
C49 C54 C64 121.4(3) . . ?
C53 C54 C64 117.5(3) . . ?
C60 C55 C56 119.8(3) . . ?
C60 C55 C50 118.8(3) . . ?
C56 C55 C50 121.1(3) . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 C61 120.5(4) . . ?
C55 C56 C61 120.4(4) . . ?
C58 C57 C56 122.2(4) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C57 C58 C59 117.8(4) . . ?
C57 C58 C62 121.3(4) . . ?
C59 C58 C62 120.9(4) . . ?
C58 C59 C60 122.3(4) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C55 118.7(4) . . ?
C59 C60 C63 119.8(4) . . ?
C55 C60 C63 121.4(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 120.2(4) . . ?
C69 C64 C54 122.2(4) . . ?
C65 C64 C54 117.6(3) . . ?
C66 C65 C64 119.3(4) . . ?
C66 C65 C70 119.9(4) . . ?
C64 C65 C70 120.8(4) . . ?
C67 C66 C65 121.4(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 118.6(4) . . ?
C66 C67 C71 120.9(5) . . ?
C68 C67 C71 120.5(5) . . ?
C67 C68 C69 121.9(4) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C64 C69 C68 118.6(4) . . ?
C64 C69 C72 120.9(4) . . ?
C68 C69 C72 120.4(4) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 117.9(3) . . ?
C74 C73 Sn4 121.5(3) . . ?
C78 C73 Sn4 118.9(3) . . ?
C75 C74 C73 120.1(4) . . ?
C75 C74 C79 113.0(3) . . ?
C73 C74 C79 126.4(3) . . ?
C76 C75 C74 121.2(4) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.3(4) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C76 C77 C78 120.9(4) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 120.1(4) . . ?
C77 C78 C88 114.9(3) . . ?
C73 C78 C88 124.8(3) . . ?
C80 C79 C84 119.7(4) . . ?
C80 C79 C74 120.1(4) . . ?
C84 C79 C74 118.7(4) . . ?
C79 C80 C81 119.3(5) . . ?
C79 C80 C85 121.2(4) . . ?
C81 C80 C85 119.5(5) . . ?
C82 C81 C80 121.3(5) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C83 C82 C81 118.4(4) . . ?
C83 C82 C86 120.8(5) . . ?
C81 C82 C86 120.7(5) . . ?
C82 C83 C84 122.4(5) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 H83 118.8 . . ?
C83 C84 C79 118.8(5) . . ?
C83 C84 C87 119.6(4) . . ?
C79 C84 C87 121.5(4) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.2(4) . . ?
C89 C88 C78 120.7(4) . . ?
C93 C88 C78 119.2(4) . . ?
C90 C89 C88 119.3(4) . . ?
C90 C89 C94 119.2(4) . . ?
C88 C89 C94 121.5(4) . . ?
C91 C90 C89 121.7(4) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C90 C91 C92 118.3(4) . . ?
C90 C91 C95 121.3(5) . . ?
C92 C91 C95 120.4(5) . . ?
C93 C92 C91 121.7(4) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C92 C93 C88 119.5(4) . . ?
C92 C93 C96 119.3(4) . . ?
C88 C93 C96 121.2(4) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 122(2) . . ?
C7S C2S C1S 118(2) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C7T 120.0 . . ?
C3T C2T C1T 127(2) . . ?
C7T C2T C1T 113(2) . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C7T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?
C2U C1U H1U1 109.5 . . ?
C2U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
C2U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
C7U C2U C3U 120.0 . . ?
C7U C2U C1U 115(2) . . ?
C3U C2U C1U 125(2) . . ?
C4U C3U C2U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C2U C3U H3U 120.0 . . ?
C3U C4U C5U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C5U C4U H4U 120.0 . . ?
C6U C5U C4U 120.0 . . ?
C6U C5U H5U 120.0 . . ?
C4U C5U H5U 120.0 . . ?
C5U C6U C7U 120.0 . . ?
C5U C6U H6U 120.0 . . ?
C7U C6U H6U 120.0 . . ?
C6U C7U C2U 120.0 . . ?
C6U C7U H7U 120.0 . . ?
C2U C7U H7U 120.0 . . ?
C2V C1V H1V1 109.5 . . ?
C2V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
C2V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
C3V C2V C7V 120.0 . . ?
C3V C2V C1V 127(3) . . ?
C7V C2V C1V 113(3) . . ?
C2V C3V C4V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C5V C4V C3V 120.0 . . ?
C5V C4V H4V 120.0 . . ?
C3V C4V H4V 120.0 . . ?
C6V C5V C4V 120.0 . . ?
C6V C5V H5V 120.0 . . ?
C4V C5V H5V 120.0 . . ?
C5V C6V C7V 120.0 . . ?
C5V C6V H6V 120.0 . . ?
C7V C6V H6V 120.0 . . ?
C6V C7V C2V 120.0 . . ?
C6V C7V H7V 120.0 . . ?
C2V C7V H7V 120.0 . . ?

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
C6 C1 C2 C3 6.0(6) . . . . ?
Sn1 C1 C2 C3 -169.1(4) . . . . ?
C6 C1 C2 C7 -166.5(4) . . . . ?
Sn1 C1 C2 C7 18.4(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C7 C2 C3 C4 172.8(5) . . . . ?
C2 C3 C4 C5 -3.7(10) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C4 C5 C6 C1 3.7(7) . . . . ?
C4 C5 C6 C16 -169.9(5) . . . . ?
C2 C1 C6 C5 -7.7(6) . . . . ?
Sn1 C1 C6 C5 167.5(3) . . . . ?
C2 C1 C6 C16 165.3(4) . . . . ?
Sn1 C1 C6 C16 -19.5(5) . . . . ?
C3 C2 C7 C12 -98.0(5) . . . . ?
C1 C2 C7 C12 74.8(5) . . . . ?
C3 C2 C7 C8 72.7(6) . . . . ?
C1 C2 C7 C8 -114.6(5) . . . . ?
C12 C7 C8 C9 -1.8(6) . . . . ?
C2 C7 C8 C9 -172.4(4) . . . . ?
C12 C7 C8 C13 178.8(4) . . . . ?
C2 C7 C8 C13 8.2(6) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C13 C8 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C10 C14 -178.8(5) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C14 C10 C11 C12 178.2(5) . . . . ?
C10 C11 C12 C7 0.2(7) . . . . ?
C10 C11 C12 C15 176.4(4) . . . . ?
C8 C7 C12 C11 1.2(6) . . . . ?
C2 C7 C12 C11 172.0(4) . . . . ?
C8 C7 C12 C15 -174.8(4) . . . . ?
C2 C7 C12 C15 -4.1(6) . . . . ?
C5 C6 C16 C21 -74.2(5) . . . . ?
C1 C6 C16 C21 112.6(4) . . . . ?
C5 C6 C16 C17 95.3(5) . . . . ?
C1 C6 C16 C17 -77.9(5) . . . . ?
C21 C16 C17 C18 1.7(5) . . . . ?
C6 C16 C17 C18 -168.1(3) . . . . ?
C21 C16 C17 C22 178.5(3) . . . . ?
C6 C16 C17 C22 8.7(5) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C22 C17 C18 C19 -178.1(4) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C23 177.7(4) . . . . ?
C18 C19 C20 C21 2.5(6) . . . . ?
C23 C19 C20 C21 -176.1(4) . . . . ?
C19 C20 C21 C16 -2.0(6) . . . . ?
C19 C20 C21 C24 178.4(4) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C6 C16 C21 C20 169.3(3) . . . . ?
C17 C16 C21 C24 179.4(3) . . . . ?
C6 C16 C21 C24 -11.1(5) . . . . ?
C30 C25 C26 C27 -6.8(5) . . . . ?
Sn2 C25 C26 C27 161.3(3) . . . . ?
C30 C25 C26 C31A 164.5(3) . . . . ?
Sn2 C25 C26 C31A -27.4(5) . . . . ?
C25 C26 C27 C28 3.6(6) . . . . ?
C31A C26 C27 C28 -168.7(4) . . . . ?
C26 C27 C28 C29 2.0(6) . . . . ?
C27 C28 C29 C30 -4.3(6) . . . . ?
C28 C29 C30 C25 0.9(6) . . . . ?
C28 C29 C30 C40 177.3(4) . . . . ?
C26 C25 C30 C29 4.7(5) . . . . ?
Sn2 C25 C30 C29 -164.9(3) . . . . ?
C26 C25 C30 C40 -171.5(3) . . . . ?
Sn2 C25 C30 C40 19.0(4) . . . . ?
C27 C26 C31A C36A 75.2(12) . . . . ?
C25 C26 C31A C36A -96.4(12) . . . . ?
C27 C26 C31A C32A -98.5(11) . . . . ?
C25 C26 C31A C32A 89.9(11) . . . . ?
C36A C31A C32A C37A -175(3) . . . . ?
C26 C31A C32A C37A -1(3) . . . . ?
C36A C31A C32A C33A 2(3) . . . . ?
C26 C31A C32A C33A 176.1(16) . . . . ?
C37A C32A C33A C34A 177(3) . . . . ?
C31A C32A C33A C34A 0(3) . . . . ?
C32A C33A C34A C35A -3(4) . . . . ?
C32A C33A C34A C38A 174(2) . . . . ?
C33A C34A C35A C36A 4(4) . . . . ?
C38A C34A C35A C36A -173(2) . . . . ?
C26 C31A C36A C35A -175(2) . . . . ?
C32A C31A C36A C35A -1(3) . . . . ?
C26 C31A C36A C39A -5(2) . . . . ?
C32A C31A C36A C39A 168.7(17) . . . . ?
C34A C35A C36A C31A -3(4) . . . . ?
C34A C35A C36A C39A -172(3) . . . . ?
C37B C32B C33B C34B 171(3) . . . . ?
C32B C33B C34B C35B -2(5) . . . . ?
C32B C33B C34B C38B 177(3) . . . . ?
C33B C34B C35B C36B 1(7) . . . . ?
C38B C34B C35B C36B -178(4) . . . . ?
C34B C35B C36B C39B 173(4) . . . . ?
C29 C30 C40 C45 65.7(5) . . . . ?
C25 C30 C40 C45 -118.0(4) . . . . ?
C29 C30 C40 C41 -107.4(4) . . . . ?
C25 C30 C40 C41 69.0(5) . . . . ?
C45 C40 C41 C42 3.4(5) . . . . ?
C30 C40 C41 C42 176.5(3) . . . . ?
C45 C40 C41 C46 -173.0(3) . . . . ?
C30 C40 C41 C46 0.1(5) . . . . ?
C40 C41 C42 C43 -2.5(5) . . . . ?
C46 C41 C42 C43 174.0(3) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C41 C42 C43 C47 179.0(4) . . . . ?
C42 C43 C44 C45 3.3(5) . . . . ?
C47 C43 C44 C45 -176.5(4) . . . . ?
C43 C44 C45 C40 -2.4(5) . . . . ?
C43 C44 C45 C48 179.3(3) . . . . ?
C41 C40 C45 C44 -1.0(5) . . . . ?
C30 C40 C45 C44 -174.1(3) . . . . ?
C41 C40 C45 C48 177.3(3) . . . . ?
C30 C40 C45 C48 4.2(5) . . . . ?
C54 C49 C50 C51 7.5(5) . . . . ?
Sn3 C49 C50 C51 -163.8(3) . . . . ?
C54 C49 C50 C55 -167.5(3) . . . . ?
Sn3 C49 C50 C55 21.2(4) . . . . ?
C49 C50 C51 C52 -2.0(6) . . . . ?
C55 C50 C51 C52 173.3(4) . . . . ?
C50 C51 C52 C53 -4.5(6) . . . . ?
C51 C52 C53 C54 5.3(6) . . . . ?
C50 C49 C54 C53 -6.8(5) . . . . ?
Sn3 C49 C54 C53 164.1(3) . . . . ?
C50 C49 C54 C64 165.0(3) . . . . ?
Sn3 C49 C54 C64 -24.1(5) . . . . ?
C52 C53 C54 C49 0.4(6) . . . . ?
C52 C53 C54 C64 -171.7(4) . . . . ?
C51 C50 C55 C60 -96.6(4) . . . . ?
C49 C50 C55 C60 78.6(4) . . . . ?
C51 C50 C55 C56 77.2(5) . . . . ?
C49 C50 C55 C56 -107.7(4) . . . . ?
C60 C55 C56 C57 -0.9(6) . . . . ?
C50 C55 C56 C57 -174.6(4) . . . . ?
C60 C55 C56 C61 177.4(4) . . . . ?
C50 C55 C56 C61 3.7(6) . . . . ?
C55 C56 C57 C58 2.1(6) . . . . ?
C61 C56 C57 C58 -176.1(4) . . . . ?
C56 C57 C58 C59 -2.0(7) . . . . ?
C56 C57 C58 C62 177.3(5) . . . . ?
C57 C58 C59 C60 0.6(7) . . . . ?
C62 C58 C59 C60 -178.7(4) . . . . ?
C58 C59 C60 C55 0.6(6) . . . . ?
C58 C59 C60 C63 -179.5(4) . . . . ?
C56 C55 C60 C59 -0.4(6) . . . . ?
C50 C55 C60 C59 173.4(4) . . . . ?
C56 C55 C60 C63 179.6(4) . . . . ?
C50 C55 C60 C63 -6.6(5) . . . . ?
C49 C54 C64 C69 90.6(4) . . . . ?
C53 C54 C64 C69 -97.4(4) . . . . ?
C49 C54 C64 C65 -90.6(4) . . . . ?
C53 C54 C64 C65 81.5(4) . . . . ?
C69 C64 C65 C66 -2.1(6) . . . . ?
C54 C64 C65 C66 179.0(4) . . . . ?
C69 C64 C65 C70 177.3(4) . . . . ?
C54 C64 C65 C70 -1.6(5) . . . . ?
C64 C65 C66 C67 2.1(6) . . . . ?
C70 C65 C66 C67 -177.3(4) . . . . ?
C65 C66 C67 C68 -0.8(7) . . . . ?
C65 C66 C67 C71 -178.1(5) . . . . ?
C66 C67 C68 C69 -0.5(7) . . . . ?
C71 C67 C68 C69 176.8(5) . . . . ?
C65 C64 C69 C68 0.8(5) . . . . ?
C54 C64 C69 C68 179.7(4) . . . . ?
C65 C64 C69 C72 178.2(3) . . . . ?
C54 C64 C69 C72 -3.0(5) . . . . ?
C67 C68 C69 C64 0.5(6) . . . . ?
C67 C68 C69 C72 -176.9(4) . . . . ?
C78 C73 C74 C75 -7.0(6) . . . . ?
Sn4 C73 C74 C75 157.7(3) . . . . ?
C78 C73 C74 C79 164.6(4) . . . . ?
Sn4 C73 C74 C79 -30.7(6) . . . . ?
C73 C74 C75 C76 2.5(7) . . . . ?
C79 C74 C75 C76 -170.2(4) . . . . ?
C74 C75 C76 C77 2.7(8) . . . . ?
C75 C76 C77 C78 -3.1(7) . . . . ?
C76 C77 C78 C73 -1.5(7) . . . . ?
C76 C77 C78 C88 174.3(4) . . . . ?
C74 C73 C78 C77 6.5(6) . . . . ?
Sn4 C73 C78 C77 -158.6(3) . . . . ?
C74 C73 C78 C88 -168.9(4) . . . . ?
Sn4 C73 C78 C88 26.0(5) . . . . ?
C75 C74 C79 C80 -66.1(5) . . . . ?
C73 C74 C79 C80 121.8(5) . . . . ?
C75 C74 C79 C84 99.4(5) . . . . ?
C73 C74 C79 C84 -72.6(5) . . . . ?
C84 C79 C80 C81 -3.0(6) . . . . ?
C74 C79 C80 C81 162.4(4) . . . . ?
C84 C79 C80 C85 177.7(4) . . . . ?
C74 C79 C80 C85 -16.9(6) . . . . ?
C79 C80 C81 C82 1.1(6) . . . . ?
C85 C80 C81 C82 -179.5(4) . . . . ?
C80 C81 C82 C83 1.7(6) . . . . ?
C80 C81 C82 C86 179.3(4) . . . . ?
C81 C82 C83 C84 -2.7(6) . . . . ?
C86 C82 C83 C84 179.7(4) . . . . ?
C82 C83 C84 C79 0.9(6) . . . . ?
C82 C83 C84 C87 -176.9(4) . . . . ?
C80 C79 C84 C83 2.0(6) . . . . ?
C74 C79 C84 C83 -163.6(3) . . . . ?
C80 C79 C84 C87 179.7(4) . . . . ?
C74 C79 C84 C87 14.1(6) . . . . ?
C77 C78 C88 C89 69.1(5) . . . . ?
C73 C78 C88 C89 -115.3(4) . . . . ?
C77 C78 C88 C93 -100.0(5) . . . . ?
C73 C78 C88 C93 75.7(5) . . . . ?
C93 C88 C89 C90 -5.0(5) . . . . ?
C78 C88 C89 C90 -174.0(3) . . . . ?
C93 C88 C89 C94 173.1(3) . . . . ?
C78 C88 C89 C94 4.0(5) . . . . ?
C88 C89 C90 C91 3.6(6) . . . . ?
C94 C89 C90 C91 -174.5(4) . . . . ?
C89 C90 C91 C92 1.0(6) . . . . ?
C89 C90 C91 C95 -179.2(4) . . . . ?
C90 C91 C92 C93 -4.4(6) . . . . ?
C95 C91 C92 C93 175.8(4) . . . . ?
C91 C92 C93 C88 3.0(6) . . . . ?
C91 C92 C93 C96 -178.4(4) . . . . ?
C89 C88 C93 C92 1.7(6) . . . . ?
C78 C88 C93 C92 171.0(4) . . . . ?
C89 C88 C93 C96 -176.8(4) . . . . ?
C78 C88 C93 C96 -7.6(6) . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1S C2S C3S C4S 178.6(8) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C1S C2S C7S C6S -178.6(8) . . . . ?
C7T C2T C3T C4T 0.0 . . . . ?
C1T C2T C3T C4T 178.6(10) . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C7T 0.0 . . . . ?
C5T C6T C7T C2T 0.0 . . . . ?
C3T C2T C7T C6T 0.0 . . . . ?
C1T C2T C7T C6T -178.8(8) . . . . ?
C7U C2U C3U C4U 0.0 . . . . ?
C1U C2U C3U C4U -179.6(9) . . . . ?
C2U C3U C4U C5U 0.0 . . . . ?
C3U C4U C5U C6U 0.0 . . . . ?
C4U C5U C6U C7U 0.0 . . . . ?
C5U C6U C7U C2U 0.0 . . . . ?
C3U C2U C7U C6U 0.0 . . . . ?
C1U C2U C7U C6U 179.6(9) . . . . ?
C7V C2V C3V C4V 0.0 . . . . ?
C1V C2V C3V C4V -179.6(10) . . . . ?
C2V C3V C4V C5V 0.0 . . . . ?
C3V C4V C5V C6V 0.0 . . . . ?
C4V C5V C6V C7V 0.0 . . . . ?
C5V C6V C7V C2V 0.0 . . . . ?
C3V C2V C7V C6V 0.0 . . . . ?
C1V C2V C7V C6V 179.6(8) . . . . ?

_refine_diff_density_max         1.373
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH382E
_database_code_depnum_ccdc_archive 'CCDC 1840066'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Na(18-crown-6)2(THF)][P5Sn4(Ter)4]*3C6H6
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C28 H56 Na O13, C96 H100 P5 Sn4, 3(C6 H6)'
_chemical_formula_sum            'C142 H174 Na O13 P5 Sn4'
_chemical_formula_weight         2741.40

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.2345(4)
_cell_length_b                   18.0987(2)
_cell_length_c                   29.6611(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.370(2)
_cell_angle_gamma                90
_cell_volume                     13512.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26860
_cell_measurement_theta_min      3.0048
_cell_measurement_theta_max      76.0378

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             5664
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.861
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            79084
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         76.230
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27955
_reflns_number_gt                21944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .

_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+21.1944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27955
_refine_ls_number_parameters     1776
_refine_ls_number_restraints     943
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.12958(2) 0.30281(3) 0.19892(2) 0.03935(10) Uani 0.9160(12) 1 d . . P A
1
Sn2 Sn 0.24455(2) 0.29350(3) 0.24373(2) 0.03447(11) Uani 0.9160(12) 1 d . . P A
1
Sn3 Sn 0.15951(2) 0.24619(3) 0.04398(2) 0.04154(11) Uani 0.9160(12) 1 d . . P A
1
Sn4 Sn 0.27346(2) 0.26971(3) 0.08481(2) 0.03395(10) Uani 0.9160(12) 1 d . . P A
1
P1 P 0.17997(4) 0.27732(6) 0.13506(4) 0.0348(2) Uani 0.9160(12) 1 d D . P A 1
P2 P 0.23018(5) 0.37492(6) 0.16814(4) 0.0341(2) Uani 0.9160(12) 1 d D . P A 1
P3 P 0.30857(5) 0.33977(7) 0.16393(5) 0.0410(3) Uani 0.9160(12) 1 d D . P A 1
P4 P 0.30545(5) 0.22853(8) 0.19948(5) 0.0443(3) Uani 0.9160(12) 1 d D . P A 1
P5 P 0.23923(5) 0.18479(7) 0.14263(4) 0.0367(2) Uani 0.9160(12) 1 d D . P A 1
Sn1B Sn 0.1430(2) 0.3153(4) 0.1985(2) 0.03935(10) Uani 0.0840(12) 1 d . . P A 2
Sn2B Sn 0.2326(3) 0.3027(4) 0.2439(3) 0.03447(11) Uani 0.0840(12) 1 d . . P A 2
Sn3B Sn 0.16756(19) 0.2270(3) 0.05895(19) 0.04154(11) Uani 0.0840(12) 1 d . . P
A 2
Sn4B Sn 0.2635(2) 0.2496(3) 0.07888(19) 0.03395(10) Uani 0.0840(12) 1 d . . P A
2
P1B P 0.17997(4) 0.27732(6) 0.13506(4) 0.0348(2) Uani 0.0840(12) 1 d D . P A 2
P2B P 0.2420(4) 0.3591(5) 0.1245(4) 0.0341(2) Uani 0.0840(12) 1 d D . P A 2
P3B P 0.3056(4) 0.3446(6) 0.1905(5) 0.0410(3) Uani 0.0840(12) 1 d D . P A 2
P4B P 0.3131(4) 0.2240(6) 0.1692(5) 0.0443(3) Uani 0.0840(12) 1 d D . P A 2
P5B P 0.2386(4) 0.1980(5) 0.1863(4) 0.0367(2) Uani 0.0840(12) 1 d D . P A 2
Na1 Na 0.24466(11) 0.73469(14) -0.08776(9) 0.0663(6) Uani 1 1 d . . . . .
O1 O 0.2618(2) 0.8481(3) -0.01628(19) 0.0867(15) Uani 1 1 d . . . . .
O2 O 0.3151(2) 0.7181(3) -0.00567(19) 0.0799(14) Uani 1 1 d . . . . .
O3 O 0.2853(3) 0.6034(3) -0.0683(2) 0.0902(14) Uani 1 1 d . U . . .
O4 O 0.2121(3) 0.6257(3) -0.1549(2) 0.0883(14) Uani 1 1 d . U . . .
O5 O 0.16712(19) 0.7648(3) -0.16587(15) 0.0669(11) Uani 1 1 d . . . . .
O6 O 0.21503(18) 0.8809(2) -0.10738(15) 0.0646(10) Uani 1 1 d . . . . .
O7 O 0.1763(2) 0.6981(3) -0.0590(2) 0.0841(15) Uani 1 1 d . . . . .
O8 O 0.3138(2) 0.7656(3) -0.1232(2) 0.0858(16) Uani 1 1 d . . . . .
O9 O 0.39494(18) 0.6644(3) -0.12288(17) 0.0690(11) Uani 1 1 d . . . . .
O10 O 0.47449(19) 0.6579(3) -0.03041(18) 0.0757(12) Uani 1 1 d . . . . .
O11 O 0.4609(2) 0.7032(4) 0.0591(2) 0.0997(19) Uani 1 1 d . . . . .
O12 O 0.4373(3) 0.8569(6) 0.0519(3) 0.150(4) Uani 1 1 d . . . . .
O13A O 0.3973(4) 0.8949(6) -0.0511(4) 0.099(2) Uani 0.660(12) 1 d . U P B 1
C122 C 0.4492(7) 0.9018(10) -0.0178(7) 0.106(2) Uani 0.660(12) 1 d . U P B 1
H722 H 0.469126 0.939997 -0.029719 0.127 Uiso 0.660(12) 1 calc R U P B 1
H622 H 0.468145 0.854422 -0.017352 0.127 Uiso 0.660(12) 1 calc R U P B 1
O13B O 0.4395(9) 0.8897(12) -0.0452(9) 0.104(2) Uani 0.340(12) 1 d . U P B 2
C222 C 0.4305(13) 0.9384(18) -0.0109(12) 0.104(3) Uani 0.340(12) 1 d . U P B 2
H922 H 0.443561 0.987983 -0.016275 0.124 Uiso 0.340(12) 1 calc R U P B 2
H822 H 0.391669 0.942396 -0.015794 0.124 Uiso 0.340(12) 1 calc R U P B 2
C1A C 0.0732(7) 0.2082(10) 0.196(2) 0.038(6) Uani 0.528(13) 1 d D . P A 1
C2A C 0.0202(7) 0.2304(7) 0.1916(8) 0.0479(14) Uani 0.528(13) 1 d D U P A 1
C3A C -0.0185(6) 0.1793(10) 0.1953(7) 0.054(2) Uani 0.528(13) 1 d D U P A 1
H3A H -0.052983 0.195696 0.194892 0.065 Uiso 0.528(13) 1 calc R U P A 1
C4A C -0.0064(10) 0.1053(13) 0.200(4) 0.062(4) Uani 0.528(13) 1 d D . P A 1
H4A H -0.033657 0.069988 0.197885 0.074 Uiso 0.528(13) 1 calc R U P A 1
C5A C 0.0446(9) 0.0827(10) 0.206(3) 0.055(6) Uani 0.528(13) 1 d D . P A 1
H5A H 0.052641 0.031493 0.209600 0.066 Uiso 0.528(13) 1 calc R U P A 1
C6A C 0.0861(6) 0.1338(10) 0.2078(9) 0.0477(16) Uani 0.528(13) 1 d D . P A 1
C7A C 0.0030(9) 0.3096(8) 0.1862(5) 0.0458(17) Uani 0.528(13) 1 d D U P A 1
C8A C -0.0073(12) 0.3459(9) 0.1422(6) 0.053(2) Uani 0.528(13) 1 d D U P A 1
C9A C -0.0290(6) 0.4162(8) 0.1372(5) 0.055(2) Uani 0.528(13) 1 d D U P A 1
H9A H -0.037397 0.439432 0.107240 0.066 Uiso 0.528(13) 1 calc R U P A 1
C10A C -0.0389(6) 0.4537(8) 0.1745(5) 0.061(2) Uani 0.528(13) 1 d D U P A 1
C11A C -0.0280(6) 0.4181(8) 0.2172(5) 0.060(2) Uani 0.528(13) 1 d D U P A 1
H11A H -0.035625 0.442914 0.242785 0.072 Uiso 0.528(13) 1 calc R U P A 1
C12A C -0.0063(9) 0.3479(8) 0.2247(5) 0.057(2) Uani 0.528(13) 1 d D U P A 1
C13A C 0.006(4) 0.310(2) 0.1011(12) 0.0573(18) Uani 0.528(13) 1 d D . P A 1
H13A H -0.014920 0.331902 0.071662 0.086 Uiso 0.528(13) 1 calc R U P A 1
H13B H -0.001268 0.256622 0.100888 0.086 Uiso 0.528(13) 1 calc R U P A 1
H13C H 0.044207 0.316930 0.104005 0.086 Uiso 0.528(13) 1 calc R U P A 1
C14A C -0.0649(8) 0.5305(9) 0.1664(7) 0.088(4) Uani 0.528(13) 1 d D U P A 1
H14A H -0.083175 0.536833 0.132895 0.133 Uiso 0.528(13) 1 calc R U P A 1
H14B H -0.037485 0.568571 0.176419 0.133 Uiso 0.528(13) 1 calc R U P A 1
H14C H -0.090616 0.535046 0.184612 0.133 Uiso 0.528(13) 1 calc R U P A 1
C15A C 0.0046(10) 0.3104(10) 0.2720(5) 0.064(3) Uani 0.528(13) 1 d D U P A 1
H15A H -0.010267 0.260366 0.267849 0.096 Uiso 0.528(13) 1 calc R U P A 1
H15B H -0.011849 0.338815 0.292311 0.096 Uiso 0.528(13) 1 calc R U P A 1
H15C H 0.043068 0.307671 0.286559 0.096 Uiso 0.528(13) 1 calc R U P A 1
C16A C 0.1404(6) 0.1031(13) 0.2163(6) 0.0452(17) Uani 0.528(13) 1 d D U P A 1
C17A C 0.1543(8) 0.0666(17) 0.1797(5) 0.0507(17) Uani 0.528(13) 1 d D U P A 1
C18A C 0.2036(7) 0.0324(12) 0.1890(5) 0.0527(17) Uani 0.528(13) 1 d D U P A 1
H18A H 0.212563 0.006026 0.164590 0.063 Uiso 0.528(13) 1 calc R U P A 1
C19A C 0.2401(6) 0.0360(10) 0.2334(4) 0.0544(17) Uani 0.528(13) 1 d D U P A 1
C20A C 0.2252(5) 0.0725(8) 0.2689(4) 0.0486(13) Uani 0.528(13) 1 d D U P A 1
H20A H 0.249814 0.075275 0.299270 0.058 Uiso 0.528(13) 1 calc R U P A 1
C21A C 0.1756(6) 0.1051(11) 0.2617(5) 0.0468(16) Uani 0.528(13) 1 d D U P A 1
C22A C 0.1172(12) 0.064(3) 0.1307(7) 0.0596(18) Uani 0.528(13) 1 d D U P A 1
H22A H 0.136494 0.078858 0.108204 0.089 Uiso 0.528(13) 1 calc R U P A 1
H22B H 0.087582 0.098322 0.128371 0.089 Uiso 0.528(13) 1 calc R U P A 1
H22C H 0.103481 0.013925 0.123562 0.089 Uiso 0.528(13) 1 calc R U P A 1
C23A C 0.2941(8) -0.0003(17) 0.2418(7) 0.078(3) Uani 0.528(13) 1 d D U P A 1
H23A H 0.292669 -0.036853 0.217166 0.117 Uiso 0.528(13) 1 calc R U P A 1
H23B H 0.303702 -0.024762 0.272537 0.117 Uiso 0.528(13) 1 calc R U P A 1
H23C H 0.320683 0.037426 0.241225 0.117 Uiso 0.528(13) 1 calc R U P A 1
C24A C 0.1620(8) 0.1432(13) 0.3015(7) 0.050(2) Uani 0.528(13) 1 d D U P A 1
H24A H 0.180455 0.190766 0.307601 0.076 Uiso 0.528(13) 1 calc R U P A 1
H24B H 0.172939 0.112285 0.329751 0.076 Uiso 0.528(13) 1 calc R U P A 1
H24C H 0.123511 0.151439 0.293331 0.076 Uiso 0.528(13) 1 calc R U P A 1
C1B C 0.0726(8) 0.2172(11) 0.203(2) 0.038(6) Uani 0.472(13) 1 d D . P A 2
C2B C 0.0193(7) 0.2416(8) 0.1917(9) 0.0479(14) Uani 0.472(13) 1 d D . P A 2
C3B C -0.0231(7) 0.1926(11) 0.1875(8) 0.054(2) Uani 0.472(13) 1 d D . P A 2
H3B H -0.058737 0.209234 0.176155 0.065 Uiso 0.472(13) 1 calc R U P A 2
C4B C -0.0120(11) 0.1200(15) 0.200(4) 0.062(4) Uani 0.472(13) 1 d D . P A 2
H4B H -0.040006 0.087465 0.201468 0.074 Uiso 0.472(13) 1 calc R U P A 2
C5B C 0.0387(10) 0.0944(12) 0.211(3) 0.055(6) Uani 0.472(13) 1 d D . P A 2
H5B H 0.045478 0.043921 0.218890 0.066 Uiso 0.472(13) 1 calc R U P A 2
C6B C 0.0819(7) 0.1408(11) 0.2095(10) 0.0477(16) Uani 0.472(13) 1 d D . P A 2
C7B C 0.0045(10) 0.3211(9) 0.1815(6) 0.0458(17) Uani 0.472(13) 1 d D . P A 2
C8B C -0.0024(13) 0.3504(10) 0.1358(6) 0.053(2) Uani 0.472(13) 1 d D . P A 2
C9B C -0.0194(7) 0.4227(9) 0.1268(5) 0.055(2) Uani 0.472(13) 1 d D . P A 2
H9B H -0.022866 0.442805 0.096464 0.066 Uiso 0.472(13) 1 calc R U P A 2
C10B C -0.0315(7) 0.4665(8) 0.1605(5) 0.061(2) Uani 0.472(13) 1 d D . P A 2
C11B C -0.0216(7) 0.4386(9) 0.2055(5) 0.060(2) Uani 0.472(13) 1 d D . P A 2
H11B H -0.026115 0.470175 0.229703 0.072 Uiso 0.472(13) 1 calc R U P A 2
C12B C -0.0054(11) 0.3665(9) 0.2168(6) 0.057(2) Uani 0.472(13) 1 d D . P A 2
C13B C 0.007(4) 0.303(3) 0.0968(13) 0.0573(18) Uani 0.472(13) 1 d D . P A 2
H13D H -0.004115 0.330556 0.067052 0.086 Uiso 0.472(13) 1 calc R U P A 2
H13E H -0.013451 0.257493 0.094063 0.086 Uiso 0.472(13) 1 calc R U P A 2
H13F H 0.044978 0.291489 0.103929 0.086 Uiso 0.472(13) 1 calc R U P A 2
C14B C -0.0529(10) 0.5455(10) 0.1488(7) 0.088(4) Uani 0.472(13) 1 d D . P A 2
H14D H -0.087426 0.543535 0.124946 0.133 Uiso 0.472(13) 1 calc R U P A 2
H14E H -0.027883 0.574134 0.136760 0.133 Uiso 0.472(13) 1 calc R U P A 2
H14F H -0.057104 0.569075 0.177294 0.133 Uiso 0.472(13) 1 calc R U P A 2
C15B C 0.0072(11) 0.3390(11) 0.2669(6) 0.064(3) Uani 0.472(13) 1 d D . P A 2
H15D H -0.022238 0.308420 0.270529 0.096 Uiso 0.472(13) 1 calc R U P A 2
H15E H 0.012152 0.381233 0.288342 0.096 Uiso 0.472(13) 1 calc R U P A 2
H15F H 0.039810 0.309431 0.274245 0.096 Uiso 0.472(13) 1 calc R U P A 2
C16B C 0.1357(7) 0.1076(15) 0.2215(7) 0.0452(17) Uani 0.472(13) 1 d D . P A 2
C17B C 0.1524(9) 0.0695(19) 0.1871(6) 0.0507(17) Uani 0.472(13) 1 d D . P A 2
C18B C 0.2030(8) 0.0385(14) 0.1987(5) 0.0527(17) Uani 0.472(13) 1 d D . P A 2
H18B H 0.214509 0.013094 0.175284 0.063 Uiso 0.472(13) 1 calc R U P A 2
C19B C 0.2373(7) 0.0442(12) 0.2442(5) 0.0544(17) Uani 0.472(13) 1 d D . P A 2
C20B C 0.2199(6) 0.0834(9) 0.2772(5) 0.0486(13) Uani 0.472(13) 1 d D . P A 2
H20B H 0.243043 0.088084 0.308127 0.058 Uiso 0.472(13) 1 calc R U P A 2
C21B C 0.1701(7) 0.1162(12) 0.2670(6) 0.0468(16) Uani 0.472(13) 1 d D . P A 2
C22B C 0.1189(13) 0.068(3) 0.1367(8) 0.0596(18) Uani 0.472(13) 1 d D . P A 2
H22D H 0.139078 0.044656 0.117185 0.089 Uiso 0.472(13) 1 calc R U P A 2
H22E H 0.109260 0.118229 0.125730 0.089 Uiso 0.472(13) 1 calc R U P A 2
H22F H 0.086590 0.038999 0.134352 0.089 Uiso 0.472(13) 1 calc R U P A 2
C23B C 0.2929(8) 0.013(2) 0.2538(8) 0.078(3) Uani 0.472(13) 1 d D . P A 2
H23D H 0.295686 -0.015561 0.226344 0.117 Uiso 0.472(13) 1 calc R U P A 2
H23E H 0.300151 -0.019988 0.281210 0.117 Uiso 0.472(13) 1 calc R U P A 2
H23F H 0.318833 0.053046 0.259912 0.117 Uiso 0.472(13) 1 calc R U P A 2
C24B C 0.1550(9) 0.1599(14) 0.3039(8) 0.050(2) Uani 0.472(13) 1 d D . P A 2
H24D H 0.155359 0.212718 0.296661 0.076 Uiso 0.472(13) 1 calc R U P A 2
H24E H 0.180359 0.150196 0.334603 0.076 Uiso 0.472(13) 1 calc R U P A 2
H24F H 0.119228 0.145609 0.304804 0.076 Uiso 0.472(13) 1 calc R U P A 2
C25A C 0.2872(7) 0.3609(7) 0.3051(6) 0.0411(10) Uani 0.784(17) 1 d D U P A 1
C26A C 0.3298(4) 0.3319(5) 0.3405(3) 0.0435(15) Uani 0.784(17) 1 d D . P A 1
C27A C 0.3549(6) 0.3736(7) 0.3799(5) 0.057(2) Uani 0.784(17) 1 d D . P A 1
H27A H 0.384951 0.353956 0.402603 0.069 Uiso 0.784(17) 1 calc R U P A 1
C28A C 0.3367(4) 0.4426(5) 0.3863(3) 0.054(2) Uani 0.784(17) 1 d D . P A 1
H28A H 0.353605 0.470467 0.413606 0.065 Uiso 0.784(17) 1 calc R U P A 1
C29A C 0.2935(4) 0.4714(5) 0.3528(3) 0.0509(15) Uani 0.784(17) 1 d D U P A 1
H29A H 0.280792 0.519083 0.357628 0.061 Uiso 0.784(17) 1 calc R U P A 1
C30A C 0.2677(5) 0.4323(6) 0.3116(4) 0.0486(13) Uani 0.784(17) 1 d D U P A 1
C31A C 0.3503(4) 0.2544(4) 0.3383(4) 0.0430(14) Uani 0.784(17) 1 d D . P A 1
C32A C 0.3319(5) 0.1977(5) 0.3611(5) 0.0508(16) Uani 0.784(17) 1 d D . P A 1
C33A C 0.3539(5) 0.1269(5) 0.3622(4) 0.056(2) Uani 0.784(17) 1 d D . P A 1
H33A H 0.342409 0.088998 0.379222 0.067 Uiso 0.784(17) 1 calc R U P A 1
C34A C 0.3916(4) 0.1102(5) 0.3394(3) 0.059(2) Uani 0.784(17) 1 d D . P A 1
C35A C 0.4084(6) 0.1671(5) 0.3160(5) 0.058(2) Uani 0.784(17) 1 d D . P A 1
H35A H 0.434668 0.156901 0.300400 0.069 Uiso 0.784(17) 1 calc R U P A 1
C36A C 0.3883(3) 0.2394(4) 0.3141(4) 0.0475(18) Uani 0.784(17) 1 d D . P A 1
C37A C 0.2920(5) 0.2133(7) 0.3878(4) 0.061(2) Uani 0.784(17) 1 d D . P A 1
H37A H 0.260816 0.237706 0.366957 0.091 Uiso 0.784(17) 1 calc R U P A 1
H37B H 0.308038 0.245586 0.414534 0.091 Uiso 0.784(17) 1 calc R U P A 1
H37C H 0.281101 0.166744 0.399213 0.091 Uiso 0.784(17) 1 calc R U P A 1
C38A C 0.4145(4) 0.0338(5) 0.3417(4) 0.074(3) Uani 0.784(17) 1 d D . P A 1
H38A H 0.422926 0.022838 0.312294 0.111 Uiso 0.784(17) 1 calc R U P A 1
H38B H 0.388488 -0.002109 0.346432 0.111 Uiso 0.784(17) 1 calc R U P A 1
H38C H 0.446900 0.030860 0.368001 0.111 Uiso 0.784(17) 1 calc R U P A 1
C39A C 0.4096(6) 0.2997(6) 0.2901(8) 0.058(2) Uani 0.784(17) 1 d D . P A 1
H39A H 0.429498 0.334947 0.313561 0.086 Uiso 0.784(17) 1 calc R U P A 1
H39B H 0.380032 0.325155 0.267866 0.086 Uiso 0.784(17) 1 calc R U P A 1
H39C H 0.433155 0.278370 0.273125 0.086 Uiso 0.784(17) 1 calc R U P A 1
C40A C 0.2202(3) 0.4672(5) 0.2797(3) 0.0478(11) Uani 0.784(17) 1 d D U P A 1
C41A C 0.2253(4) 0.5226(5) 0.2482(3) 0.0502(13) Uani 0.784(17) 1 d D U P A 1
C42A C 0.1807(4) 0.5581(4) 0.2214(3) 0.0536(15) Uani 0.784(17) 1 d D U P A 1
H42A H 0.184576 0.595599 0.200222 0.064 Uiso 0.784(17) 1 calc R U P A 1
C43A C 0.1298(4) 0.5407(5) 0.2244(3) 0.0563(15) Uani 0.784(17) 1 d D U P A 1
C44A C 0.1251(4) 0.4851(5) 0.2549(3) 0.0553(15) Uani 0.784(17) 1 d D U P A 1
H44A H 0.090772 0.471243 0.256485 0.066 Uiso 0.784(17) 1 calc R U P A 1
C45A C 0.1693(3) 0.4489(5) 0.2832(3) 0.0514(13) Uani 0.784(17) 1 d D U P A 1
C46A C 0.2798(4) 0.5424(6) 0.2430(4) 0.0566(18) Uani 0.784(17) 1 d D U P A 1
H46A H 0.297080 0.497734 0.235816 0.085 Uiso 0.784(17) 1 calc R U P A 1
H46B H 0.301555 0.564050 0.272417 0.085 Uiso 0.784(17) 1 calc R U P A 1
H46C H 0.275716 0.578224 0.217443 0.085 Uiso 0.784(17) 1 calc R U P A 1
C47A C 0.0817(5) 0.5815(6) 0.1952(3) 0.075(3) Uani 0.784(17) 1 d D U P A 1
H47A H 0.092596 0.617276 0.174994 0.112 Uiso 0.784(17) 1 calc R U P A 1
H47B H 0.064480 0.607475 0.216006 0.112 Uiso 0.784(17) 1 calc R U P A 1
H47C H 0.056599 0.546156 0.175748 0.112 Uiso 0.784(17) 1 calc R U P A 1
C48A C 0.1627(5) 0.3938(11) 0.3200(7) 0.061(2) Uani 0.784(17) 1 d D U P A 1
H48A H 0.126765 0.372948 0.310157 0.092 Uiso 0.784(17) 1 calc R U P A 1
H48B H 0.168180 0.419022 0.350237 0.092 Uiso 0.784(17) 1 calc R U P A 1
H48C H 0.188808 0.354024 0.323259 0.092 Uiso 0.784(17) 1 calc R U P A 1
C25B C 0.292(3) 0.354(3) 0.308(2) 0.0411(10) Uani 0.216(17) 1 d D . P A 2
C26B C 0.3380(14) 0.3242(14) 0.3387(13) 0.0435(15) Uani 0.216(17) 1 d D . P A 2
C27B C 0.364(3) 0.361(2) 0.3799(17) 0.057(2) Uani 0.216(17) 1 d D . P A 2
H27B H 0.389166 0.336010 0.404382 0.069 Uiso 0.216(17) 1 calc R U P A 2
C28B C 0.3533(12) 0.4345(19) 0.3852(11) 0.054(2) Uani 0.216(17) 1 d D . P A 2
H28B H 0.376212 0.463369 0.409244 0.065 Uiso 0.216(17) 1 calc R U P A 2
C29B C 0.3085(13) 0.4654(15) 0.3547(12) 0.0509(15) Uani 0.216(17) 1 d D . P A 2
H29B H 0.299777 0.515140 0.359591 0.061 Uiso 0.216(17) 1 calc R U P A 2
C30B C 0.2753(7) 0.4258(11) 0.3167(8) 0.023(5) Uani 0.216(17) 1 d D . P A 2
C31B C 0.3571(15) 0.2468(13) 0.3334(15) 0.0430(14) Uani 0.216(17) 1 d D . P A 2
C32B C 0.340(2) 0.1892(16) 0.357(2) 0.0508(16) Uani 0.216(17) 1 d D . P A 2
C33B C 0.3557(18) 0.1169(14) 0.3497(17) 0.056(2) Uani 0.216(17) 1 d D . P A 2
H33B H 0.340908 0.076810 0.362474 0.067 Uiso 0.216(17) 1 calc R U P A 2
C34B C 0.3916(15) 0.1020(13) 0.3247(14) 0.059(2) Uani 0.216(17) 1 d D . P A 2
C35B C 0.413(2) 0.1615(15) 0.307(2) 0.058(2) Uani 0.216(17) 1 d D . P A 2
H35B H 0.435667 0.152348 0.287931 0.069 Uiso 0.216(17) 1 calc R U P A 2
C36B C 0.4009(15) 0.2353(13) 0.3155(17) 0.0475(18) Uani 0.216(17) 1 d D . P A 2
C37B C 0.2941(18) 0.202(2) 0.3769(18) 0.061(2) Uani 0.216(17) 1 d D . P A 2
H37D H 0.266690 0.230743 0.354502 0.091 Uiso 0.216(17) 1 calc R U P A 2
H37E H 0.306337 0.229438 0.406556 0.091 Uiso 0.216(17) 1 calc R U P A 2
H37F H 0.279344 0.154447 0.382724 0.091 Uiso 0.216(17) 1 calc R U P A 2
C38B C 0.4101(16) 0.0245(14) 0.3203(16) 0.074(3) Uani 0.216(17) 1 d D . P A 2
H38D H 0.389371 -0.010069 0.333470 0.111 Uiso 0.216(17) 1 calc R U P A 2
H38E H 0.447786 0.020169 0.337394 0.111 Uiso 0.216(17) 1 calc R U P A 2
H38F H 0.405070 0.012969 0.287026 0.111 Uiso 0.216(17) 1 calc R U P A 2
C39B C 0.420(3) 0.297(2) 0.290(3) 0.058(2) Uani 0.216(17) 1 d D . P A 2
H39D H 0.457229 0.288954 0.292066 0.086 Uiso 0.216(17) 1 calc R U P A 2
H39E H 0.415891 0.344027 0.305237 0.086 Uiso 0.216(17) 1 calc R U P A 2
H39F H 0.398537 0.297679 0.257387 0.086 Uiso 0.216(17) 1 calc R U P A 2
C40B C 0.2317(8) 0.4674(16) 0.2840(10) 0.0478(11) Uani 0.216(17) 1 d D . P A 2
C41B C 0.2413(9) 0.5207(18) 0.2530(12) 0.0502(13) Uani 0.216(17) 1 d D . P A 2
C42B C 0.2006(11) 0.5645(15) 0.2272(10) 0.0536(15) Uani 0.216(17) 1 d D . P A 2
H42B H 0.208367 0.602270 0.207905 0.064 Uiso 0.216(17) 1 calc R U P A 2
C43B C 0.1481(10) 0.5550(16) 0.2286(10) 0.0563(15) Uani 0.216(17) 1 d D . P A 2
C44B C 0.1393(9) 0.5034(16) 0.2599(10) 0.0553(15) Uani 0.216(17) 1 d D . P A 2
H44B H 0.104278 0.497854 0.262698 0.066 Uiso 0.216(17) 1 calc R U P A 2
C45B C 0.1795(8) 0.4593(17) 0.2874(12) 0.0514(13) Uani 0.216(17) 1 d D . P A 2
C46B C 0.2977(10) 0.534(2) 0.2501(15) 0.0566(18) Uani 0.216(17) 1 d D . P A 2
H46D H 0.308997 0.492463 0.234249 0.085 Uiso 0.216(17) 1 calc R U P A 2
H46E H 0.321716 0.539227 0.281920 0.085 Uiso 0.216(17) 1 calc R U P A 2
H46F H 0.298492 0.579662 0.232383 0.085 Uiso 0.216(17) 1 calc R U P A 2
C47B C 0.1033(13) 0.601(2) 0.1988(12) 0.075(3) Uani 0.216(17) 1 d D . P A 2
H47D H 0.072844 0.569141 0.184588 0.112 Uiso 0.216(17) 1 calc R U P A 2
H47E H 0.115025 0.625507 0.173965 0.112 Uiso 0.216(17) 1 calc R U P A 2
H47F H 0.092947 0.638446 0.218438 0.112 Uiso 0.216(17) 1 calc R U P A 2
C48B C 0.1653(16) 0.395(4) 0.314(3) 0.061(2) Uani 0.216(17) 1 d D . P A 2
H48D H 0.129135 0.401100 0.316956 0.092 Uiso 0.216(17) 1 calc R U P A 2
H48E H 0.190327 0.392434 0.345866 0.092 Uiso 0.216(17) 1 calc R U P A 2
H48F H 0.167244 0.348419 0.297614 0.092 Uiso 0.216(17) 1 calc R U P A 2
C49A C 0.1062(4) 0.3327(5) 0.0005(6) 0.043(3) Uani 0.679(17) 1 d D . P A 1
C50A C 0.1086(4) 0.4093(5) 0.0072(4) 0.0484(18) Uani 0.679(17) 1 d D U P A 1
C51A C 0.0660(5) 0.4526(7) -0.0176(5) 0.071(3) Uani 0.679(17) 1 d D . P A 1
H51A H 0.067716 0.504738 -0.013625 0.086 Uiso 0.679(17) 1 calc R U P A 1
C52A C 0.0216(5) 0.4216(8) -0.0475(6) 0.096(5) Uani 0.679(17) 1 d D . P A 1
H52A H -0.007771 0.451948 -0.062661 0.115 Uiso 0.679(17) 1 calc R U P A 1
C53A C 0.0195(4) 0.3459(7) -0.0559(5) 0.075(4) Uani 0.679(17) 1 d D . P A 1
H53A H -0.009474 0.325176 -0.079297 0.090 Uiso 0.679(17) 1 calc R U P A 1
C54A C 0.0606(5) 0.3004(6) -0.0296(5) 0.0614(17) Uani 0.679(17) 1 d D U P A 1
C55A C 0.1568(4) 0.4486(6) 0.0351(4) 0.0437(14) Uani 0.679(17) 1 d D U P A 1
C56A C 0.1581(4) 0.4849(6) 0.0771(4) 0.0443(15) Uani 0.679(17) 1 d D U P A 1
C57A C 0.2028(4) 0.5233(6) 0.1011(4) 0.0464(15) Uani 0.679(17) 1 d D U P A 1
H57A H 0.202641 0.548362 0.129217 0.056 Uiso 0.679(17) 1 calc R U P A 1
C58A C 0.2478(4) 0.5267(6) 0.0858(3) 0.0475(15) Uani 0.679(17) 1 d D U P A 1
C59A C 0.2464(4) 0.4913(6) 0.0438(3) 0.0470(15) Uani 0.679(17) 1 d D U P A 1
H59A H 0.276945 0.493265 0.032604 0.056 Uiso 0.679(17) 1 calc R U P A 1
C60A C 0.2019(4) 0.4534(7) 0.0178(4) 0.0461(15) Uani 0.679(17) 1 d D U P A 1
C61A C 0.1122(5) 0.4810(6) 0.0983(4) 0.052(2) Uani 0.679(17) 1 d D U P A 1
H61A H 0.097404 0.530535 0.099002 0.078 Uiso 0.679(17) 1 calc R U P A 1
H61B H 0.124688 0.461516 0.130324 0.078 Uiso 0.679(17) 1 calc R U P A 1
H61C H 0.084667 0.448298 0.079208 0.078 Uiso 0.679(17) 1 calc R U P A 1
C62A C 0.2976(5) 0.5636(8) 0.1150(4) 0.066(3) Uani 0.679(17) 1 d D U P A 1
H62A H 0.315205 0.588837 0.094281 0.100 Uiso 0.679(17) 1 calc R U P A 1
H62B H 0.321545 0.526283 0.133613 0.100 Uiso 0.679(17) 1 calc R U P A 1
H62C H 0.288419 0.599677 0.136086 0.100 Uiso 0.679(17) 1 calc R U P A 1
C63A C 0.2006(6) 0.4224(8) -0.0296(4) 0.055(2) Uani 0.679(17) 1 d D U P A 1
H63A H 0.166546 0.434464 -0.052253 0.082 Uiso 0.679(17) 1 calc R U P A 1
H63B H 0.204854 0.368580 -0.027274 0.082 Uiso 0.679(17) 1 calc R U P A 1
H63C H 0.229628 0.443859 -0.040049 0.082 Uiso 0.679(17) 1 calc R U P A 1
C64A C 0.0575(6) 0.2207(6) -0.0440(5) 0.0582(14) Uani 0.679(17) 1 d D U P A 1
C65A C 0.0747(7) 0.2001(6) -0.0836(5) 0.0609(17) Uani 0.679(17) 1 d D U P A 1
C66A C 0.0682(6) 0.1280(7) -0.0990(4) 0.0603(17) Uani 0.679(17) 1 d D U P A 1
H66A H 0.080426 0.114601 -0.125140 0.072 Uiso 0.679(17) 1 calc R U P A 1
C67A C 0.0449(5) 0.0743(7) -0.0786(4) 0.0651(18) Uani 0.679(17) 1 d D U P A 1
C68A C 0.0266(4) 0.0954(7) -0.0409(4) 0.0632(18) Uani 0.679(17) 1 d D U P A 1
H68A H 0.009717 0.059915 -0.026342 0.076 Uiso 0.679(17) 1 calc R U P A 1
C69A C 0.0324(6) 0.1671(7) -0.0241(4) 0.0612(17) Uani 0.679(17) 1 d D U P A 1
C70A C 0.0975(6) 0.2564(8) -0.1092(5) 0.068(3) Uani 0.679(17) 1 d D U P A 1
H70A H 0.110735 0.231845 -0.133070 0.103 Uiso 0.679(17) 1 calc R U P A 1
H70B H 0.126754 0.282208 -0.086865 0.103 Uiso 0.679(17) 1 calc R U P A 1
H70C H 0.069838 0.292024 -0.124339 0.103 Uiso 0.679(17) 1 calc R U P A 1
C71A C 0.0402(6) -0.0055(7) -0.0958(5) 0.086(4) Uani 0.679(17) 1 d D U P A 1
H71A H 0.045213 -0.007381 -0.127329 0.129 Uiso 0.679(17) 1 calc R U P A 1
H71B H 0.004888 -0.024624 -0.097017 0.129 Uiso 0.679(17) 1 calc R U P A 1
H71C H 0.067401 -0.035687 -0.074278 0.129 Uiso 0.679(17) 1 calc R U P A 1
C72A C 0.0176(6) 0.1844(9) 0.0217(5) 0.079(3) Uani 0.679(17) 1 d D U P A 1
H72A H -0.006649 0.146314 0.026997 0.118 Uiso 0.679(17) 1 calc R U P A 1
H72B H 0.000164 0.232761 0.018939 0.118 Uiso 0.679(17) 1 calc R U P A 1
H72C H 0.049868 0.185085 0.048227 0.118 Uiso 0.679(17) 1 calc R U P A 1
C49B C 0.0968(10) 0.3202(11) 0.0018(13) 0.043(3) Uani 0.321(17) 1 d D . P A 2
C50B C 0.0968(7) 0.3973(11) 0.0059(9) 0.0484(18) Uani 0.321(17) 1 d D . P A 2
C51B C 0.0506(9) 0.4366(12) -0.0148(13) 0.071(3) Uani 0.321(17) 1 d D . P A 2
H51B H 0.049990 0.488522 -0.010164 0.086 Uiso 0.321(17) 1 calc R U P A 2
C52B C 0.0059(9) 0.4019(15) -0.0416(16) 0.096(5) Uani 0.321(17) 1 d D . P A 2
H52B H -0.025611 0.429467 -0.054751 0.115 Uiso 0.321(17) 1 calc R U P A 2
C53B C 0.0069(9) 0.3262(15) -0.0497(11) 0.075(4) Uani 0.321(17) 1 d D . P A 2
H53B H -0.024637 0.300707 -0.065864 0.090 Uiso 0.321(17) 1 calc R U P A 2
C54B C 0.0553(9) 0.2882(11) -0.0334(11) 0.0614(17) Uani 0.321(17) 1 d D . P A 2
C55B C 0.1441(7) 0.4398(13) 0.0321(7) 0.0437(14) Uani 0.321(17) 1 d D . P A 2
C56B C 0.1450(7) 0.4744(14) 0.0746(8) 0.0443(15) Uani 0.321(17) 1 d D . P A 2
C57B C 0.1875(8) 0.5182(13) 0.0967(8) 0.0464(15) Uani 0.321(17) 1 d D . P A 2
H57B H 0.186745 0.543804 0.124436 0.056 Uiso 0.321(17) 1 calc R U P A 2
C58B C 0.2312(7) 0.5262(12) 0.0798(7) 0.0475(15) Uani 0.321(17) 1 d D . P A 2
C59B C 0.2305(7) 0.4910(13) 0.0377(7) 0.0470(15) Uani 0.321(17) 1 d D . P A 2
H59B H 0.259904 0.496964 0.025224 0.056 Uiso 0.321(17) 1 calc R U P A 2
C60B C 0.1879(8) 0.4477(15) 0.0136(8) 0.0461(15) Uani 0.321(17) 1 d D . P A 2
C61B C 0.1013(9) 0.4589(15) 0.0973(9) 0.052(2) Uani 0.321(17) 1 d D . P A 2
H61D H 0.114176 0.469366 0.131027 0.078 Uiso 0.321(17) 1 calc R U P A 2
H61E H 0.090851 0.406821 0.092613 0.078 Uiso 0.321(17) 1 calc R U P A 2
H61F H 0.070619 0.490313 0.083002 0.078 Uiso 0.321(17) 1 calc R U P A 2
C62B C 0.2792(9) 0.5690(17) 0.1070(10) 0.066(3) Uani 0.321(17) 1 d D . P A 2
H62D H 0.269114 0.620450 0.110150 0.100 Uiso 0.321(17) 1 calc R U P A 2
H62E H 0.306549 0.567275 0.090345 0.100 Uiso 0.321(17) 1 calc R U P A 2
H62F H 0.293162 0.547085 0.138293 0.100 Uiso 0.321(17) 1 calc R U P A 2
C63B C 0.1907(13) 0.4053(19) -0.0293(10) 0.055(2) Uani 0.321(17) 1 d D . P A 2
H63D H 0.158821 0.415198 -0.055202 0.082 Uiso 0.321(17) 1 calc R U P A 2
H63E H 0.192978 0.352259 -0.022276 0.082 Uiso 0.321(17) 1 calc R U P A 2
H63F H 0.222264 0.420735 -0.038375 0.082 Uiso 0.321(17) 1 calc R U P A 2
C64B C 0.0549(12) 0.2080(11) -0.0457(10) 0.0582(14) Uani 0.321(17) 1 d D . P A
2
C65B C 0.0776(16) 0.1854(12) -0.0817(12) 0.0609(17) Uani 0.321(17) 1 d D . P A
2
C66B C 0.0737(13) 0.1121(12) -0.0948(9) 0.0603(17) Uani 0.321(17) 1 d D . P A 2
H66B H 0.086349 0.097442 -0.120498 0.072 Uiso 0.321(17) 1 calc R U P A 2
C67B C 0.0521(12) 0.0592(12) -0.0723(9) 0.0651(18) Uani 0.321(17) 1 d D . P A 2
C68B C 0.0371(10) 0.0806(12) -0.0329(9) 0.0632(18) Uani 0.321(17) 1 d D . P A 2
H68B H 0.025633 0.044081 -0.014868 0.076 Uiso 0.321(17) 1 calc R U P A 2
C69B C 0.0386(12) 0.1538(12) -0.0193(9) 0.0612(17) Uani 0.321(17) 1 d D . P A 2
C70B C 0.1059(14) 0.2400(16) -0.1037(13) 0.068(3) Uani 0.321(17) 1 d D . P A 2
H70D H 0.099964 0.227822 -0.136924 0.103 Uiso 0.321(17) 1 calc R U P A 2
H70E H 0.144002 0.238528 -0.087584 0.103 Uiso 0.321(17) 1 calc R U P A 2
H70F H 0.092164 0.289720 -0.100912 0.103 Uiso 0.321(17) 1 calc R U P A 2
C71B C 0.0527(15) -0.0223(13) -0.0855(12) 0.086(4) Uani 0.321(17) 1 d D . P A 2
H71D H 0.019018 -0.035114 -0.108438 0.129 Uiso 0.321(17) 1 calc R U P A 2
H71E H 0.057555 -0.052809 -0.057299 0.129 Uiso 0.321(17) 1 calc R U P A 2
H71F H 0.082075 -0.031238 -0.099194 0.129 Uiso 0.321(17) 1 calc R U P A 2
C72B C 0.0052(15) 0.177(2) 0.0140(13) 0.079(3) Uani 0.321(17) 1 d D . P A 2
H72D H 0.003305 0.230727 0.015173 0.118 Uiso 0.321(17) 1 calc R U P A 2
H72E H 0.021811 0.157434 0.045560 0.118 Uiso 0.321(17) 1 calc R U P A 2
H72F H -0.030790 0.156463 0.002148 0.118 Uiso 0.321(17) 1 calc R U P A 2
C73 C 0.33581(19) 0.2132(3) 0.06049(16) 0.0429(10) Uani 1 1 d . . . . .
C74 C 0.3822(2) 0.2516(3) 0.06044(18) 0.0476(11) Uani 1 1 d . . . . .
C75 C 0.4196(2) 0.2182(4) 0.0407(2) 0.0589(14) Uani 1 1 d . . . . .
H75 H 0.451190 0.243897 0.040736 0.071 Uiso 1 1 calc R U . . .
C76 C 0.4104(2) 0.1483(4) 0.0214(2) 0.0670(16) Uani 1 1 d . . . . .
H76 H 0.435547 0.126148 0.007970 0.080 Uiso 1 1 calc R U . . .
C77 C 0.3648(2) 0.1105(3) 0.0217(2) 0.0593(14) Uani 1 1 d . . . . .
H77 H 0.358613 0.062546 0.008175 0.071 Uiso 1 1 calc R U . . .
C78 C 0.3276(2) 0.1423(3) 0.04161(17) 0.0470(11) Uani 1 1 d . . . . .
C79 C 0.39426(19) 0.3279(3) 0.07920(18) 0.0458(10) Uani 1 1 d . . . . .
C80 C 0.4228(2) 0.3403(3) 0.12599(18) 0.0506(11) Uani 1 1 d . . . . .
C81 C 0.4351(2) 0.4125(3) 0.1421(2) 0.0576(13) Uani 1 1 d . . . . .
H81 H 0.454245 0.419972 0.174049 0.069 Uiso 1 1 calc R U . . .
C82 C 0.4204(2) 0.4730(4) 0.1134(2) 0.0609(14) Uani 1 1 d . . . . .
C83 C 0.3924(2) 0.4602(3) 0.0668(2) 0.0593(13) Uani 1 1 d . . . . .
H83 H 0.382081 0.501043 0.046116 0.071 Uiso 1 1 calc R U . . .
C84 C 0.3791(2) 0.3888(3) 0.04944(19) 0.0543(12) Uani 1 1 d . . . . .
C85 C 0.4388(2) 0.2764(4) 0.1593(2) 0.0612(14) Uani 1 1 d . . . . .
H85A H 0.463605 0.244608 0.149081 0.092 Uiso 1 1 calc R U . . .
H85B H 0.407133 0.247848 0.159711 0.092 Uiso 1 1 calc R U . . .
H85C H 0.455943 0.295049 0.191005 0.092 Uiso 1 1 calc R U . . .
C86 C 0.4341(3) 0.5511(4) 0.1315(3) 0.082(2) Uani 1 1 d . . . . .
H86A H 0.425711 0.585714 0.105023 0.123 Uiso 1 1 calc R U . . .
H86B H 0.472112 0.554049 0.148010 0.123 Uiso 1 1 calc R U . . .
H86C H 0.413406 0.563929 0.153194 0.123 Uiso 1 1 calc R U . . .
C87 C 0.3490(3) 0.3777(4) -0.0015(2) 0.0674(16) Uani 1 1 d . . . . .
H87A H 0.342577 0.425668 -0.017434 0.101 Uiso 1 1 calc R U . . .
H87B H 0.314926 0.353635 -0.003626 0.101 Uiso 1 1 calc R U . . .
H87C H 0.369892 0.346442 -0.016682 0.101 Uiso 1 1 calc R U . . .
C88 C 0.2796(2) 0.0967(3) 0.04050(18) 0.0493(11) Uani 1 1 d . . . . .
C89 C 0.2332(2) 0.1018(3) 0.00213(18) 0.0495(11) Uani 1 1 d . . . . .
C90 C 0.1899(2) 0.0577(3) 0.0018(2) 0.0604(14) Uani 1 1 d . . . . .
H90 H 0.158476 0.062415 -0.023515 0.072 Uiso 1 1 calc R U . . .
C91 C 0.1906(3) 0.0072(3) 0.0369(3) 0.0678(17) Uani 1 1 d . . . . .
C92 C 0.2363(3) 0.0022(3) 0.0739(2) 0.0655(16) Uani 1 1 d . . . . .
H92 H 0.237657 -0.032530 0.098232 0.079 Uiso 1 1 calc R U . . .
C93 C 0.2801(3) 0.0465(3) 0.0765(2) 0.0571(13) Uani 1 1 d . . . . .
C94 C 0.2321(2) 0.1522(3) -0.03829(18) 0.0582(13) Uani 1 1 d . . . . .
H94A H 0.258485 0.135698 -0.053816 0.087 Uiso 1 1 calc R U . . .
H94B H 0.240402 0.202717 -0.026649 0.087 Uiso 1 1 calc R U . . .
H94C H 0.196666 0.151097 -0.060820 0.087 Uiso 1 1 calc R U . . .
C95 C 0.1428(4) -0.0415(5) 0.0343(3) 0.091(3) Uani 1 1 d . . . . .
H95A H 0.111730 -0.010478 0.032549 0.137 Uiso 1 1 calc R U . . .
H95B H 0.150068 -0.072678 0.062404 0.137 Uiso 1 1 calc R U . . .
H95C H 0.135887 -0.072835 0.006275 0.137 Uiso 1 1 calc R U . . .
C96 C 0.3292(3) 0.0404(4) 0.1181(2) 0.0735(19) Uani 1 1 d . . . . .
H96A H 0.359257 0.023702 0.107308 0.110 Uiso 1 1 calc R U . . .
H96B H 0.322663 0.004806 0.140774 0.110 Uiso 1 1 calc R U . . .
H96C H 0.337328 0.088857 0.133212 0.110 Uiso 1 1 calc R U . . .
C97 C 0.3020(4) 0.8346(5) 0.0248(3) 0.106(3) Uani 1 1 d . . . . .
H97A H 0.294480 0.861260 0.051363 0.127 Uiso 1 1 calc R U . . .
H97B H 0.336369 0.852473 0.021361 0.127 Uiso 1 1 calc R U . . .
C98 C 0.3049(4) 0.7549(5) 0.0341(3) 0.101(3) Uani 1 1 d . . . . .
H98A H 0.333688 0.744118 0.062999 0.121 Uiso 1 1 calc R U . . .
H98B H 0.270919 0.737223 0.038605 0.121 Uiso 1 1 calc R U . . .
C99 C 0.3363(4) 0.6490(5) 0.0056(3) 0.091(2) Uani 1 1 d . . . . .
H99A H 0.313998 0.620184 0.021155 0.109 Uiso 1 1 calc R U . . .
H99B H 0.372482 0.652913 0.027434 0.109 Uiso 1 1 calc R U . . .
C100 C 0.3383(3) 0.6118(5) -0.0383(3) 0.093(3) Uani 1 1 d . . . . .
H100 H 0.359688 0.641508 -0.054295 0.112 Uiso 1 1 calc R U . . .
H200 H 0.355290 0.562690 -0.030887 0.112 Uiso 1 1 calc R U . . .
C101 C 0.2783(4) 0.5517(4) -0.1048(3) 0.0945(17) Uani 1 1 d . U . . .
H10A H 0.287262 0.501565 -0.091574 0.113 Uiso 1 1 calc R U . . .
H10B H 0.301812 0.563671 -0.124589 0.113 Uiso 1 1 calc R U . . .
C102 C 0.2217(4) 0.5543(4) -0.1334(3) 0.0940(18) Uani 1 1 d . U . . .
H10C H 0.214670 0.515338 -0.157848 0.113 Uiso 1 1 calc R U . . .
H10D H 0.197942 0.545952 -0.113197 0.113 Uiso 1 1 calc R U . . .
C103 C 0.1592(4) 0.6367(5) -0.1810(3) 0.089(2) Uani 1 1 d . . . . .
H103 H 0.135466 0.633630 -0.160406 0.107 Uiso 1 1 calc R U . . .
H203 H 0.148280 0.598665 -0.205834 0.107 Uiso 1 1 calc R U . . .
C104 C 0.1562(3) 0.7113(5) -0.2023(3) 0.081(2) Uani 1 1 d . . . . .
H10E H 0.182411 0.715549 -0.220526 0.098 Uiso 1 1 calc R U . . .
H10F H 0.120315 0.719618 -0.223932 0.098 Uiso 1 1 calc R U . . .
C105 C 0.1694(3) 0.8368(4) -0.1830(2) 0.0764(19) Uani 1 1 d . . . . .
H10G H 0.138567 0.845627 -0.210708 0.092 Uiso 1 1 calc R U . . .
H10H H 0.202287 0.843157 -0.192679 0.092 Uiso 1 1 calc R U . . .
C106 C 0.1687(3) 0.8898(4) -0.1450(3) 0.0743(19) Uani 1 1 d . . . . .
H10I H 0.166863 0.940991 -0.157216 0.089 Uiso 1 1 calc R U . . .
H10J H 0.136911 0.881028 -0.134020 0.089 Uiso 1 1 calc R U . . .
C107 C 0.2161(3) 0.9328(4) -0.0719(3) 0.0697(16) Uani 1 1 d . . . . .
H107 H 0.184052 0.927145 -0.060823 0.084 Uiso 1 1 calc R U . . .
H207 H 0.216230 0.983485 -0.084401 0.084 Uiso 1 1 calc R U . . .
C108 C 0.2641(3) 0.9211(4) -0.0325(3) 0.0769(18) Uani 1 1 d . . . . .
H10K H 0.296315 0.927962 -0.043098 0.092 Uiso 1 1 calc R U . . .
H10L H 0.265145 0.956895 -0.006996 0.092 Uiso 1 1 calc R U . . .
C109 C 0.1671(4) 0.6343(4) -0.0354(3) 0.084(2) Uani 1 1 d . . . . .
H109 H 0.201083 0.608987 -0.020377 0.101 Uiso 1 1 calc R U . . .
H209 H 0.143828 0.599650 -0.057919 0.101 Uiso 1 1 calc R U . . .
C110 C 0.1412(5) 0.6576(5) 0.0005(4) 0.102(3) Uani 1 1 d . . . . .
H11C H 0.164252 0.646764 0.032488 0.123 Uiso 1 1 calc R U . . .
H11D H 0.106893 0.631629 -0.003937 0.123 Uiso 1 1 calc R U . . .
C111 C 0.1323(4) 0.7409(6) -0.0063(4) 0.114(3) Uani 1 1 d . . . . .
H11E H 0.159436 0.769356 0.017246 0.137 Uiso 1 1 calc R U . . .
H11F H 0.096480 0.755451 -0.004666 0.137 Uiso 1 1 calc R U . . .
C112 C 0.1381(4) 0.7516(5) -0.0561(4) 0.101(3) Uani 1 1 d . . . . .
H11G H 0.103926 0.742739 -0.080272 0.121 Uiso 1 1 calc R U . . .
H11H H 0.150674 0.802051 -0.060208 0.121 Uiso 1 1 calc R U . . .
C113 C 0.3191(3) 0.7329(6) -0.1649(3) 0.093(3) Uani 1 1 d . . . . .
H11I H 0.305413 0.767504 -0.191348 0.112 Uiso 1 1 calc R U . . .
H11J H 0.297036 0.687599 -0.171499 0.112 Uiso 1 1 calc R U . . .
C114 C 0.3756(3) 0.7131(5) -0.1620(3) 0.0777(19) Uani 1 1 d . . . . .
H11K H 0.377184 0.688581 -0.191390 0.093 Uiso 1 1 calc R U . . .
H11L H 0.397669 0.758337 -0.157684 0.093 Uiso 1 1 calc R U . . .
C115 C 0.4499(3) 0.6488(4) -0.1143(3) 0.0707(17) Uani 1 1 d . . . . .
H11M H 0.469848 0.695534 -0.112988 0.085 Uiso 1 1 calc R U . . .
H11N H 0.455520 0.618315 -0.140136 0.085 Uiso 1 1 calc R U . . .
C116 C 0.4699(3) 0.6081(4) -0.0684(3) 0.0755(19) Uani 1 1 d . . . . .
H11O H 0.444977 0.567808 -0.066759 0.091 Uiso 1 1 calc R U . . .
H11P H 0.504982 0.585893 -0.066283 0.091 Uiso 1 1 calc R U . . .
C117 C 0.4986(4) 0.6237(6) 0.0131(3) 0.095(3) Uani 1 1 d . . . . .
H11Q H 0.532135 0.599545 0.012290 0.115 Uiso 1 1 calc R U . . .
H11R H 0.474619 0.585483 0.019730 0.115 Uiso 1 1 calc R U . . .
C118 C 0.5097(3) 0.6822(7) 0.0511(3) 0.103(3) Uani 1 1 d . . . . .
H11S H 0.534087 0.662442 0.080409 0.124 Uiso 1 1 calc R U . . .
H11T H 0.526699 0.725647 0.041114 0.124 Uiso 1 1 calc R U . . .
C119 C 0.4656(5) 0.7534(6) 0.0981(3) 0.113(3) Uani 1 1 d . . . . .
H11U H 0.493931 0.735437 0.125512 0.136 Uiso 1 1 calc R U . . .
H11V H 0.431792 0.753026 0.106794 0.136 Uiso 1 1 calc R U . . .
C120 C 0.4776(5) 0.8292(7) 0.0879(4) 0.122(4) Uani 1 1 d . . . . .
H12A H 0.482119 0.860167 0.116221 0.147 Uiso 1 1 calc R U . . .
H12B H 0.511270 0.830310 0.079006 0.147 Uiso 1 1 calc R U . . .
C121 C 0.4516(5) 0.9210(6) 0.0313(4) 0.110(2) Uani 1 1 d . U . . .
H12C H 0.488004 0.936757 0.048604 0.132 Uiso 0.43(16) 1 calc R U P B 1
H12D H 0.426748 0.961789 0.031893 0.132 Uiso 0.43(16) 1 calc R U P B 1
H12E H 0.446290 0.963278 0.050567 0.132 Uiso 0.57(16) 1 calc R U P B 2
H12F H 0.490337 0.917585 0.035296 0.132 Uiso 0.57(16) 1 calc R U P B 2
C123 C 0.3904(4) 0.8256(6) -0.0693(4) 0.108(2) Uani 1 1 d . U . . .
H12G H 0.384154 0.789695 -0.046204 0.129 Uiso 1 1 calc R U . B 1
H12H H 0.421510 0.809533 -0.079423 0.129 Uiso 1 1 calc R U . B 1
C124 C 0.3412(4) 0.8344(5) -0.1111(4) 0.102(3) Uani 1 1 d . . . . .
H12I H 0.316990 0.871095 -0.103385 0.122 Uiso 1 1 calc R U . . .
H12J H 0.351915 0.853094 -0.138467 0.122 Uiso 1 1 calc R U . . .
C125 C 0.3445(8) 0.8126(17) 0.1859(17) 0.137(15) Uani 0.49(6) 1 d G . P C 1
H125 H 0.311311 0.834650 0.170471 0.164 Uiso 0.49(6) 1 calc R U P C 1
C126 C 0.3468(10) 0.7385(16) 0.1986(19) 0.144(17) Uani 0.49(6) 1 d G . P C 1
H126 H 0.315170 0.709897 0.191890 0.173 Uiso 0.49(6) 1 calc R U P C 1
C127 C 0.3954(14) 0.7062(11) 0.2211(14) 0.117(11) Uani 0.49(6) 1 d G . P C 1
H127 H 0.396939 0.655520 0.229818 0.140 Uiso 0.49(6) 1 calc R U P C 1
C128 C 0.4417(9) 0.7480(16) 0.2309(10) 0.144(19) Uani 0.49(6) 1 d G . P C 1
H128 H 0.474849 0.725895 0.246328 0.173 Uiso 0.49(6) 1 calc R U P C 1
C129 C 0.4394(7) 0.8221(16) 0.2182(12) 0.100(12) Uani 0.49(6) 1 d G . P C 1
H129 H 0.470990 0.850649 0.224910 0.120 Uiso 0.49(6) 1 calc R U P C 1
C130 C 0.3908(11) 0.8544(12) 0.1957(12) 0.143(17) Uani 0.49(6) 1 d G . P C 1
H130 H 0.389222 0.905027 0.186982 0.171 Uiso 0.49(6) 1 calc R U P C 1
C225 C 0.3564(10) 0.8295(13) 0.1703(8) 0.094(9) Uani 0.51(6) 1 d G . P C 2
H225 H 0.329986 0.859071 0.149652 0.113 Uiso 0.51(6) 1 calc R U P C 2
C226 C 0.3467(7) 0.7551(14) 0.1761(11) 0.098(9) Uani 0.51(6) 1 d G . P C 2
H226 H 0.313663 0.733860 0.159537 0.118 Uiso 0.51(6) 1 calc R U P C 2
C227 C 0.3854(11) 0.7119(8) 0.2063(9) 0.092(8) Uani 0.51(6) 1 d G . P C 2
H227 H 0.378800 0.661023 0.210316 0.110 Uiso 0.51(6) 1 calc R U P C 2
C228 C 0.4338(9) 0.7430(11) 0.2306(5) 0.076(7) Uani 0.51(6) 1 d G . P C 2
H228 H 0.460259 0.713397 0.251209 0.091 Uiso 0.51(6) 1 calc R U P C 2
C229 C 0.4435(6) 0.8173(12) 0.2247(8) 0.105(13) Uani 0.51(6) 1 d G . P C 2
H229 H 0.476582 0.838608 0.241325 0.126 Uiso 0.51(6) 1 calc R U P C 2
C230 C 0.4048(11) 0.8606(9) 0.1946(7) 0.089(8) Uani 0.51(6) 1 d G . P C 2
H230 H 0.411446 0.911446 0.190547 0.107 Uiso 0.51(6) 1 calc R U P C 2
C131 C 0.4932(2) 0.5329(4) 0.27000(19) 0.094(2) Uani 1 1 d G . . . .
H131 H 0.503529 0.529502 0.241816 0.113 Uiso 1 1 calc R U . . .
C132 C 0.4458(2) 0.5014(3) 0.27244(18) 0.090(2) Uani 1 1 d G . . . .
H132 H 0.423624 0.476450 0.245935 0.108 Uiso 1 1 calc R U . . .
C133 C 0.4307(3) 0.5064(4) 0.3137(2) 0.101(3) Uani 1 1 d G . . . .
H133 H 0.398286 0.484882 0.315348 0.121 Uiso 1 1 calc R U . . .
C134 C 0.4631(4) 0.5429(4) 0.35246(18) 0.146(6) Uani 1 1 d G . . . .
H134 H 0.452851 0.546368 0.380642 0.176 Uiso 1 1 calc R U . . .
C135 C 0.5106(3) 0.5745(4) 0.3500(2) 0.155(7) Uani 1 1 d G . . . .
H135 H 0.532756 0.599421 0.376524 0.186 Uiso 1 1 calc R U . . .
C136 C 0.5257(2) 0.5694(4) 0.3088(3) 0.116(4) Uani 1 1 d G . . . .
H136 H 0.558097 0.590988 0.307111 0.139 Uiso 1 1 calc R U . . .
C137 C 0.1711(7) 0.7464(7) 0.1301(7) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H137 H 0.187346 0.707852 0.117231 0.125 Uiso 0.54(2) 1 calc R U P D 1
C138 C 0.1178(6) 0.7631(10) 0.1101(5) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H138 H 0.097593 0.736058 0.083623 0.125 Uiso 0.54(2) 1 calc R U P D 1
C139 C 0.0941(4) 0.8194(11) 0.1288(5) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H139 H 0.057636 0.830894 0.115201 0.125 Uiso 0.54(2) 1 calc R U P D 1
C140 C 0.1237(9) 0.8590(7) 0.1676(6) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H140 H 0.107433 0.897525 0.180387 0.125 Uiso 0.54(2) 1 calc R U P D 1
C141 C 0.1770(8) 0.8423(11) 0.1875(4) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H141 H 0.197187 0.869320 0.213996 0.125 Uiso 0.54(2) 1 calc R U P D 1
C142 C 0.2007(4) 0.7859(12) 0.1688(6) 0.1041(17) Uani 0.54(2) 1 d G . P D 1
H142 H 0.237144 0.774484 0.182418 0.125 Uiso 0.54(2) 1 calc R U P D 1
C237 C 0.1812(7) 0.7522(9) 0.1485(9) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H237 H 0.207475 0.718265 0.145115 0.125 Uiso 0.46(2) 1 calc R U P D 2
C238 C 0.1284(8) 0.7421(9) 0.1230(7) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H238 H 0.118614 0.701309 0.102221 0.125 Uiso 0.46(2) 1 calc R U P D 2
C239 C 0.0899(5) 0.7918(13) 0.1279(6) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H239 H 0.053810 0.784890 0.110532 0.125 Uiso 0.46(2) 1 calc R U P D 2
C240 C 0.1042(9) 0.8515(9) 0.1584(8) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H240 H 0.077867 0.885427 0.161736 0.125 Uiso 0.46(2) 1 calc R U P D 2
C241 C 0.1570(11) 0.8616(10) 0.1838(6) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H241 H 0.166727 0.902384 0.204630 0.125 Uiso 0.46(2) 1 calc R U P D 2
C242 C 0.1955(6) 0.8119(14) 0.1789(7) 0.1041(17) Uani 0.46(2) 1 d G . P D 2
H242 H 0.231532 0.818803 0.196320 0.125 Uiso 0.46(2) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1A 2.251(18) . ?
Sn1 P1 2.6382(12) . ?
Sn1 Sn2 2.9382(7) . ?
Sn2 C25A 2.216(8) . ?
Sn2 P4 2.6154(14) . ?
Sn2 P2 2.6200(12) . ?
Sn3 C49A 2.248(10) . ?
Sn3 P1 2.6622(11) . ?
Sn3 Sn4 2.9229(6) . ?
Sn4 C73 2.215(5) . ?
Sn4 P3 2.5972(13) . ?
Sn4 P5 2.6417(13) . ?
P1 P5 2.2528(16) . ?
P1 P2 2.2561(15) . ?
P2 P3 2.1896(17) . ?
P3 P4 2.285(2) . ?
P4 P5 2.1991(17) . ?
Sn1B Sn2B 2.368(10) . ?
Sn1B P1B 2.446(6) . ?
Sn1B C1B 2.60(2) . ?
Sn2B C25B 2.28(3) . ?
Sn2B P5B 2.585(14) . ?
Sn2B P3B 2.908(16) . ?
Sn3B P1B 2.370(5) . ?
Sn3B Sn4B 2.453(7) . ?
Sn4B C73 2.215(7) . ?
Sn4B P2B 2.552(13) . ?
Sn4B P4B 2.668(14) . ?
P1B P2B 2.285(8) . ?
P1B P5B 2.328(8) . ?
P2B P3B 2.201(9) . ?
P3B P4B 2.297(9) . ?
P4B P5B 2.204(9) . ?
Na1 O7 2.292(6) . ?
Na1 O8 2.404(6) . ?
Na1 O3 2.602(6) . ?
Na1 O2 2.627(6) . ?
Na1 O5 2.673(5) . ?
Na1 O4 2.761(6) . ?
Na1 O6 2.773(5) . ?
Na1 O1 2.894(6) . ?
O1 C97 1.390(10) . ?
O1 C108 1.413(9) . ?
O2 C99 1.370(9) . ?
O2 C98 1.445(11) . ?
O3 C101 1.401(10) . ?
O3 C100 1.433(11) . ?
O4 C103 1.399(11) . ?
O4 C102 1.432(9) . ?
O5 C105 1.406(8) . ?
O5 C104 1.418(9) . ?
O6 C107 1.406(8) . ?
O6 C106 1.410(8) . ?
O7 C109 1.405(8) . ?
O7 C112 1.412(10) . ?
O8 C113 1.413(11) . ?
O8 C124 1.431(11) . ?
O9 C115 1.419(8) . ?
O9 C114 1.432(9) . ?
O10 C117 1.411(9) . ?
O10 C116 1.421(9) . ?
O11 C118 1.416(11) . ?
O11 C119 1.449(12) . ?
O12 C120 1.368(12) . ?
O12 C121 1.409(13) . ?
O13A C123 1.356(14) . ?
O13A C122 1.44(2) . ?
C122 C121 1.48(2) . ?
C122 H722 0.9900 . ?
C122 H622 0.9900 . ?
O13B C222 1.42(4) . ?
O13B C123 1.73(2) . ?
C222 C121 1.26(3) . ?
C222 H922 0.9900 . ?
C222 H822 0.9900 . ?
C1A C6A 1.405(10) . ?
C1A C2A 1.414(10) . ?
C2A C3A 1.401(10) . ?
C2A C7A 1.497(10) . ?
C3A C4A 1.373(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.360(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.417(9) . ?
C5A H5A 0.9500 . ?
C6A C16A 1.484(9) . ?
C7A C12A 1.414(8) . ?
C7A C8A 1.418(9) . ?
C8A C9A 1.387(10) . ?
C8A C13A 1.514(11) . ?
C9A C10A 1.383(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.378(14) . ?
C10A C14A 1.537(13) . ?
C11A C12A 1.383(13) . ?
C11A H11A 0.9500 . ?
C12A C15A 1.513(11) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.402(9) . ?
C16A C21A 1.405(9) . ?
C17A C18A 1.390(10) . ?
C17A C22A 1.505(9) . ?
C18A C19A 1.396(10) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(11) . ?
C19A C23A 1.515(11) . ?
C20A C21A 1.389(10) . ?
C20A H20A 0.9500 . ?
C21A C24A 1.495(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C1B C6B 1.406(10) . ?
C1B C2B 1.413(10) . ?
C2B C3B 1.400(10) . ?
C2B C7B 1.498(10) . ?
C3B C4B 1.375(16) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.361(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.417(10) . ?
C5B H5B 0.9500 . ?
C6B C16B 1.484(9) . ?
C7B C12B 1.412(9) . ?
C7B C8B 1.417(10) . ?
C8B C9B 1.385(11) . ?
C8B C13B 1.514(11) . ?
C9B C10B 1.381(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.383(14) . ?
C10B C14B 1.540(13) . ?
C11B C12B 1.385(13) . ?
C11B H11B 0.9500 . ?
C12B C15B 1.512(12) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.402(9) . ?
C16B C21B 1.404(9) . ?
C17B C18B 1.391(10) . ?
C17B C22B 1.505(10) . ?
C18B C19B 1.399(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.387(11) . ?
C19B C23B 1.517(12) . ?
C20B C21B 1.388(10) . ?
C20B H20B 0.9500 . ?
C21B C24B 1.494(10) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A C26A 1.400(8) . ?
C25A C30A 1.422(9) . ?
C26A C27A 1.391(8) . ?
C26A C31A 1.511(8) . ?
C27A C28A 1.370(10) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.383(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.410(9) . ?
C29A H29A 0.9500 . ?
C30A C40A 1.477(10) . ?
C31A C32A 1.389(8) . ?
C31A C36A 1.407(9) . ?
C32A C33A 1.402(10) . ?
C32A C37A 1.506(10) . ?
C33A C34A 1.380(12) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(10) . ?
C34A C38A 1.501(10) . ?
C35A C36A 1.406(10) . ?
C35A H35A 0.9500 . ?
C36A C39A 1.495(9) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C41A 1.403(8) . ?
C40A C45A 1.407(9) . ?
C41A C42A 1.373(10) . ?
C41A C46A 1.523(10) . ?
C42A C43A 1.400(12) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.379(10) . ?
C43A C47A 1.508(10) . ?
C44A C45A 1.390(9) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.523(9) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C25B C26B 1.402(11) . ?
C25B C30B 1.425(11) . ?
C26B C27B 1.393(11) . ?
C26B C31B 1.512(11) . ?
C27B C28B 1.371(13) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.382(13) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.412(11) . ?
C29B H29B 0.9500 . ?
C30B C40B 1.481(12) . ?
C31B C32B 1.394(11) . ?
C31B C36B 1.412(13) . ?
C32B C33B 1.404(13) . ?
C32B C37B 1.509(13) . ?
C33B C34B 1.380(14) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.381(13) . ?
C34B C38B 1.501(13) . ?
C35B C36B 1.409(13) . ?
C35B H35B 0.9500 . ?
C36B C39B 1.498(11) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.402(11) . ?
C40B C45B 1.409(12) . ?
C41B C42B 1.375(12) . ?
C41B C46B 1.525(13) . ?
C42B C43B 1.401(14) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.381(13) . ?
C43B C47B 1.507(13) . ?
C44B C45B 1.390(12) . ?
C44B H44B 0.9500 . ?
C45B C48B 1.524(12) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49A C50A 1.400(9) . ?
C49A C54A 1.402(9) . ?
C50A C51A 1.393(10) . ?
C50A C55A 1.482(9) . ?
C51A C52A 1.369(14) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.391(14) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.406(11) . ?
C53A H53A 0.9500 . ?
C54A C64A 1.499(10) . ?
C55A C56A 1.401(8) . ?
C55A C60A 1.419(9) . ?
C56A C57A 1.376(9) . ?
C56A C61A 1.508(10) . ?
C57A C58A 1.380(10) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.393(9) . ?
C58A C62A 1.505(10) . ?
C59A C60A 1.387(9) . ?
C59A H59A 0.9500 . ?
C60A C63A 1.504(9) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A C69A 1.392(11) . ?
C64A C65A 1.423(9) . ?
C65A C66A 1.377(11) . ?
C65A C70A 1.491(11) . ?
C66A C67A 1.376(11) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.389(10) . ?
C67A C71A 1.526(12) . ?
C68A C69A 1.383(11) . ?
C68A H68A 0.9500 . ?
C69A C72A 1.547(10) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C49B C50B 1.400(11) . ?
C49B C54B 1.404(11) . ?
C50B C51B 1.391(11) . ?
C50B C55B 1.479(11) . ?
C51B C52B 1.370(15) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.393(16) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.406(13) . ?
C53B H53B 0.9500 . ?
C54B C64B 1.495(12) . ?
C55B C56B 1.403(10) . ?
C55B C60B 1.413(11) . ?
C56B C57B 1.374(11) . ?
C56B C61B 1.510(12) . ?
C57B C58B 1.384(12) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.397(11) . ?
C58B C62B 1.504(12) . ?
C59B C60B 1.389(12) . ?
C59B H59B 0.9500 . ?
C60B C63B 1.505(11) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B C69B 1.396(13) . ?
C64B C65B 1.423(11) . ?
C65B C66B 1.378(12) . ?
C65B C70B 1.492(13) . ?
C66B C67B 1.378(13) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.388(11) . ?
C67B C71B 1.527(13) . ?
C68B C69B 1.383(12) . ?
C68B H68B 0.9500 . ?
C69B C72B 1.549(12) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C78 1.392(7) . ?
C73 C74 1.403(8) . ?
C74 C75 1.411(7) . ?
C74 C79 1.488(7) . ?
C75 C76 1.383(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(7) . ?
C77 H77 0.9500 . ?
C78 C88 1.496(8) . ?
C79 C80 1.397(7) . ?
C79 C84 1.399(8) . ?
C80 C81 1.397(8) . ?
C80 C85 1.503(8) . ?
C81 C82 1.375(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(9) . ?
C82 C86 1.519(9) . ?
C83 C84 1.397(8) . ?
C83 H83 0.9500 . ?
C84 C87 1.510(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.400(8) . ?
C88 C89 1.417(8) . ?
C89 C90 1.386(8) . ?
C89 C94 1.500(8) . ?
C90 C91 1.380(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.382(11) . ?
C91 C95 1.516(10) . ?
C92 C93 1.385(10) . ?
C92 H92 0.9500 . ?
C93 C96 1.517(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.467(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.479(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H100 0.9900 . ?
C100 H200 0.9900 . ?
C101 C102 1.489(14) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.483(12) . ?
C103 H103 0.9900 . ?
C103 H203 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 C106 1.484(11) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C108 1.471(10) . ?
C107 H107 0.9900 . ?
C107 H207 0.9900 . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 C110 1.480(12) . ?
C109 H109 0.9900 . ?
C109 H209 0.9900 . ?
C110 C111 1.530(13) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.540(14) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.503(11) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.505(11) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C117 C118 1.513(14) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.458(15) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C123 C124 1.527(14) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C225 C226 1.3900 . ?
C225 C230 1.3900 . ?
C225 H225 0.9500 . ?
C226 C227 1.3900 . ?
C226 H226 0.9500 . ?
C227 C228 1.3900 . ?
C227 H227 0.9500 . ?
C228 C229 1.3900 . ?
C228 H228 0.9500 . ?
C229 C230 1.3900 . ?
C229 H229 0.9500 . ?
C230 H230 0.9500 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C137 H137 0.9500 . ?
C138 C139 1.3900 . ?
C138 H138 0.9500 . ?
C139 C140 1.3900 . ?
C139 H139 0.9500 . ?
C140 C141 1.3900 . ?
C140 H140 0.9500 . ?
C141 C142 1.3900 . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C237 C238 1.3900 . ?
C237 C242 1.3900 . ?
C237 H237 0.9500 . ?
C238 C239 1.3900 . ?
C238 H238 0.9500 . ?
C239 C240 1.3900 . ?
C239 H239 0.9500 . ?
C240 C241 1.3900 . ?
C240 H240 0.9500 . ?
C241 C242 1.3900 . ?
C241 H241 0.9500 . ?
C242 H242 0.9500 . ?

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
C1A Sn1 P1 107.5(12) . . ?
C1A Sn1 Sn2 123.5(6) . . ?
P1 Sn1 Sn2 69.91(3) . . ?
C25A Sn2 P4 114.9(6) . . ?
C25A Sn2 P2 108.1(6) . . ?
P4 Sn2 P2 77.54(4) . . ?
C25A Sn2 Sn1 123.8(4) . . ?
P4 Sn2 Sn1 119.55(3) . . ?
P2 Sn2 Sn1 72.48(3) . . ?
C49A Sn3 P1 110.5(4) . . ?
C49A Sn3 Sn4 122.3(3) . . ?
P1 Sn3 Sn4 70.03(3) . . ?
C73 Sn4 P3 114.41(12) . . ?
C73 Sn4 P5 111.09(13) . . ?
P3 Sn4 P5 78.24(4) . . ?
C73 Sn4 Sn3 124.10(13) . . ?
P3 Sn4 Sn3 120.43(3) . . ?
P5 Sn4 Sn3 71.89(3) . . ?
P5 P1 P2 103.69(6) . . ?
P5 P1 Sn1 121.99(5) . . ?
P2 P1 Sn1 84.27(5) . . ?
P5 P1 Sn3 83.11(5) . . ?
P2 P1 Sn3 122.21(5) . . ?
Sn1 P1 Sn3 140.10(4) . . ?
P3 P2 P1 100.98(6) . . ?
P3 P2 Sn2 88.54(5) . . ?
P1 P2 Sn2 81.80(5) . . ?
P2 P3 P4 94.20(7) . . ?
P2 P3 Sn4 95.38(5) . . ?
P4 P3 Sn4 86.39(5) . . ?
P5 P4 P3 94.97(6) . . ?
P5 P4 Sn2 94.84(6) . . ?
P3 P4 Sn2 86.67(6) . . ?
P4 P5 P1 100.53(6) . . ?
P4 P5 Sn4 87.07(6) . . ?
P1 P5 Sn4 81.61(5) . . ?
Sn2B Sn1B P1B 82.2(3) . . ?
Sn2B Sn1B C1B 120.7(9) . . ?
P1B Sn1B C1B 107.0(13) . . ?
C25B Sn2B Sn1B 140.3(13) . . ?
C25B Sn2B P5B 133.7(13) . . ?
Sn1B Sn2B P5B 86.0(4) . . ?
C25B Sn2B P3B 87(3) . . ?
Sn1B Sn2B P3B 111.5(4) . . ?
P5B Sn2B P3B 70.1(3) . . ?
P1B Sn3B Sn4B 81.4(2) . . ?
C73 Sn4B Sn3B 141.5(3) . . ?
C73 Sn4B P2B 134.0(3) . . ?
Sn3B Sn4B P2B 83.7(3) . . ?
C73 Sn4B P4B 89.3(3) . . ?
Sn3B Sn4B P4B 112.9(3) . . ?
P2B Sn4B P4B 73.8(3) . . ?
P2B P1B P5B 97.1(3) . . ?
P2B P1B Sn3B 91.7(3) . . ?
P5B P1B Sn3B 105.9(3) . . ?
P2B P1B Sn1B 112.0(3) . . ?
P5B P1B Sn1B 90.2(3) . . ?
Sn3B P1B Sn1B 149.67(19) . . ?
P3B P2B P1B 101.1(4) . . ?
P3B P2B Sn4B 98.8(5) . . ?
P1B P2B Sn4B 80.9(3) . . ?
P2B P3B P4B 88.3(5) . . ?
P2B P3B Sn2B 93.7(5) . . ?
P4B P3B Sn2B 91.3(5) . . ?
P5B P4B P3B 89.4(5) . . ?
P5B P4B Sn4B 93.2(5) . . ?
P3B P4B Sn4B 93.2(5) . . ?
P4B P5B P1B 100.6(4) . . ?
P4B P5B Sn2B 102.6(5) . . ?
P1B P5B Sn2B 80.1(3) . . ?
O7 Na1 O8 175.2(3) . . ?
O7 Na1 O3 88.21(19) . . ?
O8 Na1 O3 89.81(19) . . ?
O7 Na1 O2 92.4(2) . . ?
O8 Na1 O2 90.6(2) . . ?
O3 Na1 O2 63.4(2) . . ?
O7 Na1 O5 84.11(19) . . ?
O8 Na1 O5 93.3(2) . . ?
O3 Na1 O5 122.8(2) . . ?
O2 Na1 O5 172.57(19) . . ?
O7 Na1 O4 86.9(2) . . ?
O8 Na1 O4 88.3(2) . . ?
O3 Na1 O4 62.1(2) . . ?
O2 Na1 O4 125.5(2) . . ?
O5 Na1 O4 61.00(17) . . ?
O7 Na1 O6 98.71(17) . . ?
O8 Na1 O6 83.53(17) . . ?
O3 Na1 O6 172.4(2) . . ?
O2 Na1 O6 112.72(18) . . ?
O5 Na1 O6 61.57(14) . . ?
O4 Na1 O6 121.25(18) . . ?
O7 Na1 O1 84.7(2) . . ?
O8 Na1 O1 100.0(2) . . ?
O3 Na1 O1 121.1(2) . . ?
O2 Na1 O1 58.58(17) . . ?
O5 Na1 O1 114.44(17) . . ?
O4 Na1 O1 170.9(2) . . ?
O6 Na1 O1 56.86(15) . . ?
C97 O1 C108 111.6(7) . . ?
C97 O1 Na1 116.1(5) . . ?
C108 O1 Na1 115.3(4) . . ?
C99 O2 C98 112.2(6) . . ?
C99 O2 Na1 117.5(5) . . ?
C98 O2 Na1 117.3(5) . . ?
C101 O3 C100 116.4(7) . . ?
C101 O3 Na1 118.8(5) . . ?
C100 O3 Na1 107.9(5) . . ?
C103 O4 C102 113.4(7) . . ?
C103 O4 Na1 110.8(4) . . ?
C102 O4 Na1 110.2(5) . . ?
C105 O5 C104 112.1(6) . . ?
C105 O5 Na1 113.7(4) . . ?
C104 O5 Na1 117.5(4) . . ?
C107 O6 C106 110.4(6) . . ?
C107 O6 Na1 122.4(4) . . ?
C106 O6 Na1 113.8(4) . . ?
C109 O7 C112 108.1(6) . . ?
C109 O7 Na1 133.2(5) . . ?
C112 O7 Na1 117.8(4) . . ?
C113 O8 C124 114.7(7) . . ?
C113 O8 Na1 123.8(6) . . ?
C124 O8 Na1 118.8(5) . . ?
C115 O9 C114 112.3(5) . . ?
C117 O10 C116 111.3(6) . . ?
C118 O11 C119 115.2(8) . . ?
C120 O12 C121 113.5(10) . . ?
C123 O13A C122 110.3(12) . . ?
O13A C122 C121 117.7(14) . . ?
O13A C122 H722 107.9 . . ?
C121 C122 H722 107.9 . . ?
O13A C122 H622 107.9 . . ?
C121 C122 H622 107.9 . . ?
H722 C122 H622 107.2 . . ?
C222 O13B C123 117(2) . . ?
C121 C222 O13B 116(3) . . ?
C121 C222 H922 108.2 . . ?
O13B C222 H922 108.2 . . ?
C121 C222 H822 108.2 . . ?
O13B C222 H822 108.2 . . ?
H922 C222 H822 107.4 . . ?
C6A C1A C2A 117.4(9) . . ?
C6A C1A Sn1 127.6(10) . . ?
C2A C1A Sn1 113.8(9) . . ?
C3A C2A C1A 121.1(8) . . ?
C3A C2A C7A 116.0(8) . . ?
C1A C2A C7A 122.8(8) . . ?
C4A C3A C2A 119.9(11) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C5A C4A C3A 119.9(10) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 121.5(10) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C5A 119.1(8) . . ?
C1A C6A C16A 123.6(8) . . ?
C5A C6A C16A 116.9(8) . . ?
C12A C7A C8A 119.0(8) . . ?
C12A C7A C2A 119.9(8) . . ?
C8A C7A C2A 121.0(8) . . ?
C9A C8A C7A 119.3(8) . . ?
C9A C8A C13A 119.7(9) . . ?
C7A C8A C13A 121.0(9) . . ?
C10A C9A C8A 121.9(9) . . ?
C10A C9A H9A 119.0 . . ?
C8A C9A H9A 119.0 . . ?
C11A C10A C9A 118.0(9) . . ?
C11A C10A C14A 122.4(10) . . ?
C9A C10A C14A 119.5(11) . . ?
C10A C11A C12A 123.1(8) . . ?
C10A C11A H11A 118.5 . . ?
C12A C11A H11A 118.5 . . ?
C11A C12A C7A 118.6(8) . . ?
C11A C12A C15A 121.5(8) . . ?
C7A C12A C15A 119.8(9) . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A C21A 120.8(7) . . ?
C17A C16A C6A 119.5(8) . . ?
C21A C16A C6A 119.5(8) . . ?
C18A C17A C16A 119.1(7) . . ?
C18A C17A C22A 119.3(8) . . ?
C16A C17A C22A 121.5(8) . . ?
C17A C18A C19A 121.3(8) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A H18A 119.4 . . ?
C20A C19A C18A 118.2(8) . . ?
C20A C19A C23A 122.1(8) . . ?
C18A C19A C23A 119.7(9) . . ?
C21A C20A C19A 122.5(8) . . ?
C21A C20A H20A 118.7 . . ?
C19A C20A H20A 118.7 . . ?
C20A C21A C16A 118.0(7) . . ?
C20A C21A C24A 119.8(8) . . ?
C16A C21A C24A 122.1(8) . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C6B C1B C2B 117.5(9) . . ?
C6B C1B Sn1B 125.5(10) . . ?
C2B C1B Sn1B 116.3(10) . . ?
C3B C2B C1B 122.0(8) . . ?
C3B C2B C7B 115.9(9) . . ?
C1B C2B C7B 122.1(8) . . ?
C4B C3B C2B 118.7(11) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C5B C4B C3B 120.3(11) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 122.0(11) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B H5B 119.0 . . ?
C1B C6B C5B 118.5(9) . . ?
C1B C6B C16B 123.2(9) . . ?
C5B C6B C16B 117.8(9) . . ?
C12B C7B C8B 119.4(8) . . ?
C12B C7B C2B 120.0(9) . . ?
C8B C7B C2B 120.5(8) . . ?
C9B C8B C7B 119.1(8) . . ?
C9B C8B C13B 119.8(9) . . ?
C7B C8B C13B 121.1(9) . . ?
C10B C9B C8B 121.9(10) . . ?
C10B C9B H9B 119.0 . . ?
C8B C9B H9B 119.0 . . ?
C9B C10B C11B 118.1(9) . . ?
C9B C10B C14B 120.9(11) . . ?
C11B C10B C14B 120.9(10) . . ?
C10B C11B C12B 122.6(9) . . ?
C10B C11B H11B 118.7 . . ?
C12B C11B H11B 118.7 . . ?
C11B C12B C7B 118.5(9) . . ?
C11B C12B C15B 121.0(9) . . ?
C7B C12B C15B 120.2(9) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 120.4(8) . . ?
C17B C16B C6B 119.8(9) . . ?
C21B C16B C6B 119.7(9) . . ?
C18B C17B C16B 119.3(8) . . ?
C18B C17B C22B 119.2(9) . . ?
C16B C17B C22B 121.2(9) . . ?
C17B C18B C19B 121.2(9) . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B H18B 119.4 . . ?
C20B C19B C18B 118.0(8) . . ?
C20B C19B C23B 123.5(9) . . ?
C18B C19B C23B 118.4(10) . . ?
C19B C20B C21B 122.8(8) . . ?
C19B C20B H20B 118.6 . . ?
C21B C20B H20B 118.6 . . ?
C20B C21B C16B 118.2(8) . . ?
C20B C21B C24B 119.7(9) . . ?
C16B C21B C24B 122.1(9) . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C19B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26A C25A C30A 118.8(6) . . ?
C26A C25A Sn2 121.4(5) . . ?
C30A C25A Sn2 119.5(5) . . ?
C27A C26A C25A 121.0(6) . . ?
C27A C26A C31A 116.7(6) . . ?
C25A C26A C31A 122.3(5) . . ?
C28A C27A C26A 120.7(6) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C27A C28A C29A 119.4(6) . . ?
C27A C28A H28A 120.3 . . ?
C29A C28A H28A 120.3 . . ?
C28A C29A C30A 122.1(6) . . ?
C28A C29A H29A 119.0 . . ?
C30A C29A H29A 119.0 . . ?
C29A C30A C25A 118.0(7) . . ?
C29A C30A C40A 116.9(6) . . ?
C25A C30A C40A 125.0(6) . . ?
C32A C31A C36A 119.9(6) . . ?
C32A C31A C26A 119.2(6) . . ?
C36A C31A C26A 120.8(5) . . ?
C31A C32A C33A 119.2(6) . . ?
C31A C32A C37A 120.4(6) . . ?
C33A C32A C37A 120.2(7) . . ?
C34A C33A C32A 122.5(6) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C33A C34A C35A 117.2(7) . . ?
C33A C34A C38A 120.7(8) . . ?
C35A C34A C38A 122.0(8) . . ?
C34A C35A C36A 122.9(7) . . ?
C34A C35A H35A 118.5 . . ?
C36A C35A H35A 118.5 . . ?
C35A C36A C31A 118.1(6) . . ?
C35A C36A C39A 120.7(7) . . ?
C31A C36A C39A 121.0(6) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C41A C40A C45A 119.2(6) . . ?
C41A C40A C30A 120.7(7) . . ?
C45A C40A C30A 119.9(6) . . ?
C42A C41A C40A 119.6(7) . . ?
C42A C41A C46A 120.2(6) . . ?
C40A C41A C46A 120.2(6) . . ?
C41A C42A C43A 122.0(7) . . ?
C41A C42A H42A 119.0 . . ?
C43A C42A H42A 119.0 . . ?
C44A C43A C42A 117.9(7) . . ?
C44A C43A C47A 121.2(9) . . ?
C42A C43A C47A 120.9(8) . . ?
C43A C44A C45A 121.8(8) . . ?
C43A C44A H44A 119.1 . . ?
C45A C44A H44A 119.1 . . ?
C44A C45A C40A 119.4(6) . . ?
C44A C45A C48A 119.8(7) . . ?
C40A C45A C48A 120.7(6) . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C26B C25B C30B 118.6(11) . . ?
C26B C25B Sn2B 130.7(13) . . ?
C30B C25B Sn2B 110.6(14) . . ?
C27B C26B C25B 120.7(13) . . ?
C27B C26B C31B 116.3(12) . . ?
C25B C26B C31B 122.3(12) . . ?
C28B C27B C26B 120.0(14) . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 118.7(13) . . ?
C27B C28B H28B 120.6 . . ?
C29B C28B H28B 120.6 . . ?
C28B C29B C30B 122.4(12) . . ?
C28B C29B H29B 118.8 . . ?
C30B C29B H29B 118.8 . . ?
C29B C30B C25B 117.5(11) . . ?
C29B C30B C40B 117.0(12) . . ?
C25B C30B C40B 124.4(12) . . ?
C32B C31B C36B 119.0(12) . . ?
C32B C31B C26B 118.8(13) . . ?
C36B C31B C26B 120.2(13) . . ?
C31B C32B C33B 118.4(14) . . ?
C31B C32B C37B 118.8(15) . . ?
C33B C32B C37B 120.1(16) . . ?
C34B C33B C32B 122.3(12) . . ?
C34B C33B H33B 118.9 . . ?
C32B C33B H33B 118.9 . . ?
C33B C34B C35B 117.4(12) . . ?
C33B C34B C38B 121.0(14) . . ?
C35B C34B C38B 121.5(14) . . ?
C34B C35B C36B 122.7(14) . . ?
C34B C35B H35B 118.7 . . ?
C36B C35B H35B 118.7 . . ?
C35B C36B C31B 116.6(14) . . ?
C35B C36B C39B 119.7(15) . . ?
C31B C36B C39B 119.8(15) . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C41B C40B C45B 118.5(10) . . ?
C41B C40B C30B 122.1(11) . . ?
C45B C40B C30B 119.1(11) . . ?
C42B C41B C40B 120.4(12) . . ?
C42B C41B C46B 119.3(12) . . ?
C40B C41B C46B 120.2(12) . . ?
C41B C42B C43B 121.9(12) . . ?
C41B C42B H42B 119.1 . . ?
C43B C42B H42B 119.1 . . ?
C44B C43B C42B 117.1(11) . . ?
C44B C43B C47B 121.2(15) . . ?
C42B C43B C47B 121.7(14) . . ?
C43B C44B C45B 122.6(13) . . ?
C43B C44B H44B 118.7 . . ?
C45B C44B H44B 118.7 . . ?
C44B C45B C40B 119.4(11) . . ?
C44B C45B C48B 119.5(14) . . ?
C40B C45B C48B 120.3(13) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50A C49A C54A 119.9(6) . . ?
C50A C49A Sn3 127.8(7) . . ?
C54A C49A Sn3 110.9(6) . . ?
C51A C50A C49A 119.1(7) . . ?
C51A C50A C55A 117.1(7) . . ?
C49A C50A C55A 123.4(6) . . ?
C52A C51A C50A 121.4(9) . . ?
C52A C51A H51A 119.3 . . ?
C50A C51A H51A 119.3 . . ?
C51A C52A C53A 120.3(8) . . ?
C51A C52A H52A 119.9 . . ?
C53A C52A H52A 119.9 . . ?
C52A C53A C54A 119.5(9) . . ?
C52A C53A H53A 120.3 . . ?
C54A C53A H53A 120.3 . . ?
C49A C54A C53A 119.5(8) . . ?
C49A C54A C64A 123.4(7) . . ?
C53A C54A C64A 115.7(7) . . ?
C56A C55A C60A 118.6(6) . . ?
C56A C55A C50A 121.6(6) . . ?
C60A C55A C50A 119.7(6) . . ?
C57A C56A C55A 120.1(6) . . ?
C57A C56A C61A 118.2(6) . . ?
C55A C56A C61A 121.7(7) . . ?
C56A C57A C58A 122.4(6) . . ?
C56A C57A H57A 118.8 . . ?
C58A C57A H57A 118.8 . . ?
C57A C58A C59A 117.7(7) . . ?
C57A C58A C62A 121.0(7) . . ?
C59A C58A C62A 121.1(7) . . ?
C60A C59A C58A 122.0(7) . . ?
C60A C59A H59A 119.0 . . ?
C58A C59A H59A 119.0 . . ?
C59A C60A C55A 119.2(6) . . ?
C59A C60A C63A 119.8(7) . . ?
C55A C60A C63A 120.9(7) . . ?
C56A C61A H61A 109.5 . . ?
C56A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C56A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C58A C62A H62A 109.5 . . ?
C58A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C58A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60A C63A H63A 109.5 . . ?
C60A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C60A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C69A C64A C65A 117.7(7) . . ?
C69A C64A C54A 122.9(7) . . ?
C65A C64A C54A 118.9(8) . . ?
C66A C65A C64A 119.0(8) . . ?
C66A C65A C70A 120.6(7) . . ?
C64A C65A C70A 120.4(8) . . ?
C67A C66A C65A 123.5(7) . . ?
C67A C66A H66A 118.3 . . ?
C65A C66A H66A 118.3 . . ?
C66A C67A C68A 117.3(8) . . ?
C66A C67A C71A 121.6(8) . . ?
C68A C67A C71A 121.1(9) . . ?
C69A C68A C67A 121.3(8) . . ?
C69A C68A H68A 119.4 . . ?
C67A C68A H68A 119.4 . . ?
C68A C69A C64A 121.2(7) . . ?
C68A C69A C72A 118.4(8) . . ?
C64A C69A C72A 119.8(8) . . ?
C65A C70A H70A 109.5 . . ?
C65A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C65A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67A C71A H71A 109.5 . . ?
C67A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C67A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C50B C49B C54B 117.2(11) . . ?
C51B C50B C49B 119.5(11) . . ?
C51B C50B C55B 117.5(11) . . ?
C49B C50B C55B 122.9(11) . . ?
C52B C51B C50B 121.2(12) . . ?
C52B C51B H51B 119.4 . . ?
C50B C51B H51B 119.4 . . ?
C51B C52B C53B 119.8(12) . . ?
C51B C52B H52B 120.1 . . ?
C53B C52B H52B 120.1 . . ?
C52B C53B C54B 118.7(12) . . ?
C52B C53B H53B 120.6 . . ?
C54B C53B H53B 120.6 . . ?
C49B C54B C53B 119.3(13) . . ?
C49B C54B C64B 122.2(11) . . ?
C53B C54B C64B 116.5(11) . . ?
C56B C55B C60B 119.6(9) . . ?
C56B C55B C50B 120.2(10) . . ?
C60B C55B C50B 120.1(10) . . ?
C57B C56B C55B 119.5(10) . . ?
C57B C56B C61B 120.7(11) . . ?
C55B C56B C61B 119.7(11) . . ?
C56B C57B C58B 122.2(10) . . ?
C56B C57B H57B 118.9 . . ?
C58B C57B H57B 118.9 . . ?
C57B C58B C59B 118.2(10) . . ?
C57B C58B C62B 120.9(11) . . ?
C59B C58B C62B 120.9(12) . . ?
C60B C59B C58B 121.6(10) . . ?
C60B C59B H59B 119.2 . . ?
C58B C59B H59B 119.2 . . ?
C59B C60B C55B 118.9(9) . . ?
C59B C60B C63B 119.9(11) . . ?
C55B C60B C63B 121.1(11) . . ?
C56B C61B H61D 109.5 . . ?
C56B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C56B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C58B C62B H62D 109.5 . . ?
C58B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C58B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60B C63B H63D 109.5 . . ?
C60B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C60B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C69B C64B C65B 118.5(10) . . ?
C69B C64B C54B 122.0(11) . . ?
C65B C64B C54B 119.1(11) . . ?
C66B C65B C64B 118.5(10) . . ?
C66B C65B C70B 121.4(11) . . ?
C64B C65B C70B 120.1(11) . . ?
C65B C66B C67B 122.6(10) . . ?
C65B C66B H66B 118.7 . . ?
C67B C66B H66B 118.7 . . ?
C66B C67B C68B 117.9(10) . . ?
C66B C67B C71B 120.7(12) . . ?
C68B C67B C71B 120.8(13) . . ?
C69B C68B C67B 121.4(11) . . ?
C69B C68B H68B 119.3 . . ?
C67B C68B H68B 119.3 . . ?
C68B C69B C64B 119.9(10) . . ?
C68B C69B C72B 117.9(12) . . ?
C64B C69B C72B 119.1(14) . . ?
C65B C70B H70D 109.5 . . ?
C65B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C65B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C67B C71B H71D 109.5 . . ?
C67B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C67B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69B C72B H72D 109.5 . . ?
C69B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C69B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C78 C73 C74 119.5(5) . . ?
C78 C73 Sn4B 109.1(4) . . ?
C74 C73 Sn4B 131.0(4) . . ?
C78 C73 Sn4 120.8(4) . . ?
C74 C73 Sn4 119.5(4) . . ?
C73 C74 C75 119.5(5) . . ?
C73 C74 C79 123.5(4) . . ?
C75 C74 C79 117.0(5) . . ?
C76 C75 C74 120.2(6) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.1(5) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 120.5(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.1(5) . . ?
C73 C78 C88 123.4(4) . . ?
C77 C78 C88 116.5(5) . . ?
C80 C79 C84 118.5(5) . . ?
C80 C79 C74 121.2(5) . . ?
C84 C79 C74 120.2(5) . . ?
C81 C80 C79 119.8(5) . . ?
C81 C80 C85 120.0(5) . . ?
C79 C80 C85 120.2(5) . . ?
C82 C81 C80 122.5(5) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C81 C82 C83 117.4(6) . . ?
C81 C82 C86 121.7(6) . . ?
C83 C82 C86 120.9(6) . . ?
C82 C83 C84 121.8(6) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C79 120.0(5) . . ?
C83 C84 C87 119.9(5) . . ?
C79 C84 C87 120.1(5) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 118.3(5) . . ?
C93 C88 C78 121.0(5) . . ?
C89 C88 C78 120.6(5) . . ?
C90 C89 C88 119.1(5) . . ?
C90 C89 C94 120.9(5) . . ?
C88 C89 C94 120.0(5) . . ?
C91 C90 C89 122.7(6) . . ?
C91 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
C90 C91 C92 117.8(6) . . ?
C90 C91 C95 120.8(7) . . ?
C92 C91 C95 121.4(7) . . ?
C91 C92 C93 121.8(6) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C92 C93 C88 120.4(6) . . ?
C92 C93 C96 120.3(6) . . ?
C88 C93 C96 119.3(6) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O1 C97 C98 108.9(8) . . ?
O1 C97 H97A 109.9 . . ?
C98 C97 H97A 109.9 . . ?
O1 C97 H97B 109.9 . . ?
C98 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
O2 C98 C97 108.2(8) . . ?
O2 C98 H98A 110.1 . . ?
C97 C98 H98A 110.1 . . ?
O2 C98 H98B 110.1 . . ?
C97 C98 H98B 110.1 . . ?
H98A C98 H98B 108.4 . . ?
O2 C99 C100 108.3(7) . . ?
O2 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O2 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
O3 C100 C99 109.0(6) . . ?
O3 C100 H100 109.9 . . ?
C99 C100 H100 109.9 . . ?
O3 C100 H200 109.9 . . ?
C99 C100 H200 109.9 . . ?
H100 C100 H200 108.3 . . ?
O3 C101 C102 108.3(7) . . ?
O3 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
O3 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
O4 C102 C101 107.7(8) . . ?
O4 C102 H10C 110.2 . . ?
C101 C102 H10C 110.2 . . ?
O4 C102 H10D 110.2 . . ?
C101 C102 H10D 110.2 . . ?
H10C C102 H10D 108.5 . . ?
O4 C103 C104 106.9(7) . . ?
O4 C103 H103 110.3 . . ?
C104 C103 H103 110.3 . . ?
O4 C103 H203 110.3 . . ?
C104 C103 H203 110.3 . . ?
H103 C103 H203 108.6 . . ?
O5 C104 C103 108.7(6) . . ?
O5 C104 H10E 109.9 . . ?
C103 C104 H10E 109.9 . . ?
O5 C104 H10F 109.9 . . ?
C103 C104 H10F 109.9 . . ?
H10E C104 H10F 108.3 . . ?
O5 C105 C106 108.3(5) . . ?
O5 C105 H10G 110.0 . . ?
C106 C105 H10G 110.0 . . ?
O5 C105 H10H 110.0 . . ?
C106 C105 H10H 110.0 . . ?
H10G C105 H10H 108.4 . . ?
O6 C106 C105 109.5(6) . . ?
O6 C106 H10I 109.8 . . ?
C105 C106 H10I 109.8 . . ?
O6 C106 H10J 109.8 . . ?
C105 C106 H10J 109.8 . . ?
H10I C106 H10J 108.2 . . ?
O6 C107 C108 109.3(6) . . ?
O6 C107 H107 109.8 . . ?
C108 C107 H107 109.8 . . ?
O6 C107 H207 109.8 . . ?
C108 C107 H207 109.8 . . ?
H107 C107 H207 108.3 . . ?
O1 C108 C107 107.2(6) . . ?
O1 C108 H10K 110.3 . . ?
C107 C108 H10K 110.3 . . ?
O1 C108 H10L 110.3 . . ?
C107 C108 H10L 110.3 . . ?
H10K C108 H10L 108.5 . . ?
O7 C109 C110 107.5(6) . . ?
O7 C109 H109 110.2 . . ?
C110 C109 H109 110.2 . . ?
O7 C109 H209 110.2 . . ?
C110 C109 H209 110.2 . . ?
H109 C109 H209 108.5 . . ?
C109 C110 C111 105.6(7) . . ?
C109 C110 H11C 110.6 . . ?
C111 C110 H11C 110.6 . . ?
C109 C110 H11D 110.6 . . ?
C111 C110 H11D 110.6 . . ?
H11C C110 H11D 108.7 . . ?
C110 C111 C112 101.5(8) . . ?
C110 C111 H11E 111.5 . . ?
C112 C111 H11E 111.5 . . ?
C110 C111 H11F 111.5 . . ?
C112 C111 H11F 111.5 . . ?
H11E C111 H11F 109.3 . . ?
O7 C112 C111 103.6(6) . . ?
O7 C112 H11G 111.0 . . ?
C111 C112 H11G 111.0 . . ?
O7 C112 H11H 111.0 . . ?
C111 C112 H11H 111.0 . . ?
H11G C112 H11H 109.0 . . ?
O8 C113 C114 112.8(8) . . ?
O8 C113 H11I 109.0 . . ?
C114 C113 H11I 109.0 . . ?
O8 C113 H11J 109.0 . . ?
C114 C113 H11J 109.0 . . ?
H11I C113 H11J 107.8 . . ?
O9 C114 C113 108.1(6) . . ?
O9 C114 H11K 110.1 . . ?
C113 C114 H11K 110.1 . . ?
O9 C114 H11L 110.1 . . ?
C113 C114 H11L 110.1 . . ?
H11K C114 H11L 108.4 . . ?
O9 C115 C116 109.8(6) . . ?
O9 C115 H11M 109.7 . . ?
C116 C115 H11M 109.7 . . ?
O9 C115 H11N 109.7 . . ?
C116 C115 H11N 109.7 . . ?
H11M C115 H11N 108.2 . . ?
O10 C116 C115 109.6(6) . . ?
O10 C116 H11O 109.7 . . ?
C115 C116 H11O 109.7 . . ?
O10 C116 H11P 109.7 . . ?
C115 C116 H11P 109.7 . . ?
H11O C116 H11P 108.2 . . ?
O10 C117 C118 108.5(7) . . ?
O10 C117 H11Q 110.0 . . ?
C118 C117 H11Q 110.0 . . ?
O10 C117 H11R 110.0 . . ?
C118 C117 H11R 110.0 . . ?
H11Q C117 H11R 108.4 . . ?
O11 C118 C117 108.6(7) . . ?
O11 C118 H11S 110.0 . . ?
C117 C118 H11S 110.0 . . ?
O11 C118 H11T 110.0 . . ?
C117 C118 H11T 110.0 . . ?
H11S C118 H11T 108.3 . . ?
O11 C119 C120 113.4(10) . . ?
O11 C119 H11U 108.9 . . ?
C120 C119 H11U 108.9 . . ?
O11 C119 H11V 108.9 . . ?
C120 C119 H11V 108.9 . . ?
H11U C119 H11V 107.7 . . ?
O12 C120 C119 110.0(9) . . ?
O12 C120 H12A 109.7 . . ?
C119 C120 H12A 109.7 . . ?
O12 C120 H12B 109.7 . . ?
C119 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
C222 C121 O12 122.8(18) . . ?
O12 C121 C122 106.9(11) . . ?
O12 C121 H12C 110.3 . . ?
C122 C121 H12C 110.3 . . ?
O12 C121 H12D 110.3 . . ?
C122 C121 H12D 110.3 . . ?
H12C C121 H12D 108.6 . . ?
C222 C121 H12E 106.6 . . ?
O12 C121 H12E 106.6 . . ?
C222 C121 H12F 106.6 . . ?
O12 C121 H12F 106.6 . . ?
H12E C121 H12F 106.6 . . ?
O13A C123 C124 102.4(9) . . ?
C124 C123 O13B 128.8(11) . . ?
O13A C123 H12G 111.3 . . ?
C124 C123 H12G 111.3 . . ?
O13A C123 H12H 111.3 . . ?
C124 C123 H12H 111.3 . . ?
H12G C123 H12H 109.2 . . ?
O8 C124 C123 111.3(7) . . ?
O8 C124 H12I 109.4 . . ?
C123 C124 H12I 109.4 . . ?
O8 C124 H12J 109.4 . . ?
C123 C124 H12J 109.4 . . ?
H12I C124 H12J 108.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 H125 120.0 . . ?
C130 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
C226 C225 C230 120.0 . . ?
C226 C225 H225 120.0 . . ?
C230 C225 H225 120.0 . . ?
C225 C226 C227 120.0 . . ?
C225 C226 H226 120.0 . . ?
C227 C226 H226 120.0 . . ?
C228 C227 C226 120.0 . . ?
C228 C227 H227 120.0 . . ?
C226 C227 H227 120.0 . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H228 120.0 . . ?
C227 C228 H228 120.0 . . ?
C230 C229 C228 120.0 . . ?
C230 C229 H229 120.0 . . ?
C228 C229 H229 120.0 . . ?
C229 C230 C225 120.0 . . ?
C229 C230 H230 120.0 . . ?
C225 C230 H230 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C136 C131 H131 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 H137 120.0 . . ?
C142 C137 H137 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 H139 120.0 . . ?
C140 C139 H139 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 H141 120.0 . . ?
C140 C141 H141 120.0 . . ?
C141 C142 C137 120.0 . . ?
C141 C142 H142 120.0 . . ?
C137 C142 H142 120.0 . . ?
C238 C237 C242 120.0 . . ?
C238 C237 H237 120.0 . . ?
C242 C237 H237 120.0 . . ?
C239 C238 C237 120.0 . . ?
C239 C238 H238 120.0 . . ?
C237 C238 H238 120.0 . . ?
C238 C239 C240 120.0 . . ?
C238 C239 H239 120.0 . . ?
C240 C239 H239 120.0 . . ?
C239 C240 C241 120.0 . . ?
C239 C240 H240 120.0 . . ?
C241 C240 H240 120.0 . . ?
C242 C241 C240 120.0 . . ?
C242 C241 H241 120.0 . . ?
C240 C241 H241 120.0 . . ?
C241 C242 C237 120.0 . . ?
C241 C242 H242 120.0 . . ?
C237 C242 H242 120.0 . . ?

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
C123 O13A C122 C121 -119.5(15) . . . . ?
C123 O13B C222 C121 98(3) . . . . ?
C6A C1A C2A C3A -4(6) . . . . ?
Sn1 C1A C2A C3A -172.1(19) . . . . ?
C6A C1A C2A C7A 171(3) . . . . ?
Sn1 C1A C2A C7A 3(4) . . . . ?
C1A C2A C3A C4A -6(7) . . . . ?
C7A C2A C3A C4A 179(6) . . . . ?
C2A C3A C4A C5A 8(12) . . . . ?
C3A C4A C5A C6A -1(14) . . . . ?
C2A C1A C6A C5A 10(7) . . . . ?
Sn1 C1A C6A C5A 177(4) . . . . ?
C2A C1A C6A C16A -177(3) . . . . ?
Sn1 C1A C6A C16A -10(6) . . . . ?
C4A C5A C6A C1A -8(10) . . . . ?
C4A C5A C6A C16A 179(7) . . . . ?
C3A C2A C7A C12A 71(2) . . . . ?
C1A C2A C7A C12A -104(4) . . . . ?
C3A C2A C7A C8A -105(2) . . . . ?
C1A C2A C7A C8A 80(4) . . . . ?
C12A C7A C8A C9A -4(3) . . . . ?
C2A C7A C8A C9A 172.5(17) . . . . ?
C12A C7A C8A C13A 175(5) . . . . ?
C2A C7A C8A C13A -9(5) . . . . ?
C7A C8A C9A C10A 3(3) . . . . ?
C13A C8A C9A C10A -176(5) . . . . ?
C8A C9A C10A C11A -2(2) . . . . ?
C8A C9A C10A C14A -177.9(18) . . . . ?
C9A C10A C11A C12A 2(2) . . . . ?
C14A C10A C11A C12A 177.7(17) . . . . ?
C10A C11A C12A C7A -3(3) . . . . ?
C10A C11A C12A C15A -179.3(17) . . . . ?
C8A C7A C12A C11A 4(3) . . . . ?
C2A C7A C12A C11A -172.7(15) . . . . ?
C8A C7A C12A C15A -180(2) . . . . ?
C2A C7A C12A C15A 4(3) . . . . ?
C1A C6A C16A C17A -97(4) . . . . ?
C5A C6A C16A C17A 76(4) . . . . ?
C1A C6A C16A C21A 88(4) . . . . ?
C5A C6A C16A C21A -99(4) . . . . ?
C21A C16A C17A C18A 0(4) . . . . ?
C6A C16A C17A C18A -174.4(19) . . . . ?
C21A C16A C17A C22A -180(3) . . . . ?
C6A C16A C17A C22A 6(4) . . . . ?
C16A C17A C18A C19A -2(4) . . . . ?
C22A C17A C18A C19A 177(3) . . . . ?
C17A C18A C19A C20A 2(3) . . . . ?
C17A C18A C19A C23A -178(2) . . . . ?
C18A C19A C20A C21A 0(3) . . . . ?
C23A C19A C20A C21A -179(2) . . . . ?
C19A C20A C21A C16A -2(3) . . . . ?
C19A C20A C21A C24A 179.6(18) . . . . ?
C17A C16A C21A C20A 2(3) . . . . ?
C6A C16A C21A C20A 176.7(15) . . . . ?
C17A C16A C21A C24A -180(2) . . . . ?
C6A C16A C21A C24A -5(3) . . . . ?
C6B C1B C2B C3B 2(7) . . . . ?
Sn1B C1B C2B C3B 172(2) . . . . ?
C6B C1B C2B C7B -176(3) . . . . ?
Sn1B C1B C2B C7B -6(5) . . . . ?
C1B C2B C3B C4B 7(8) . . . . ?
C7B C2B C3B C4B -175(6) . . . . ?
C2B C3B C4B C5B -8(13) . . . . ?
C3B C4B C5B C6B 1(16) . . . . ?
C2B C1B C6B C5B -9(8) . . . . ?
Sn1B C1B C6B C5B -179(5) . . . . ?
C2B C1B C6B C16B 180(3) . . . . ?
Sn1B C1B C6B C16B 10(6) . . . . ?
C4B C5B C6B C1B 8(11) . . . . ?
C4B C5B C6B C16B -180(8) . . . . ?
C3B C2B C7B C12B 83(3) . . . . ?
C1B C2B C7B C12B -99(4) . . . . ?
C3B C2B C7B C8B -93(3) . . . . ?
C1B C2B C7B C8B 85(4) . . . . ?
C12B C7B C8B C9B -1(4) . . . . ?
C2B C7B C8B C9B 175.9(19) . . . . ?
C12B C7B C8B C13B -179(6) . . . . ?
C2B C7B C8B C13B -3(6) . . . . ?
C7B C8B C9B C10B -2(3) . . . . ?
C13B C8B C9B C10B 176(5) . . . . ?
C8B C9B C10B C11B 6(3) . . . . ?
C8B C9B C10B C14B -177(2) . . . . ?
C9B C10B C11B C12B -7(3) . . . . ?
C14B C10B C11B C12B 176.0(19) . . . . ?
C10B C11B C12B C7B 4(3) . . . . ?
C10B C11B C12B C15B 177(2) . . . . ?
C8B C7B C12B C11B 0(4) . . . . ?
C2B C7B C12B C11B -176.7(17) . . . . ?
C8B C7B C12B C15B -174(2) . . . . ?
C2B C7B C12B C15B 10(3) . . . . ?
C1B C6B C16B C17B -106(4) . . . . ?
C5B C6B C16B C17B 83(5) . . . . ?
C1B C6B C16B C21B 73(4) . . . . ?
C5B C6B C16B C21B -98(5) . . . . ?
C21B C16B C17B C18B 2(4) . . . . ?
C6B C16B C17B C18B 180(2) . . . . ?
C21B C16B C17B C22B -172(4) . . . . ?
C6B C16B C17B C22B 6(5) . . . . ?
C16B C17B C18B C19B 1(4) . . . . ?
C22B C17B C18B C19B 175(3) . . . . ?
C17B C18B C19B C20B -2(4) . . . . ?
C17B C18B C19B C23B -177(3) . . . . ?
C18B C19B C20B C21B 1(3) . . . . ?
C23B C19B C20B C21B 176(2) . . . . ?
C19B C20B C21B C16B 1(3) . . . . ?
C19B C20B C21B C24B -178(2) . . . . ?
C17B C16B C21B C20B -3(4) . . . . ?
C6B C16B C21B C20B 179.0(17) . . . . ?
C17B C16B C21B C24B 177(3) . . . . ?
C6B C16B C21B C24B -2(3) . . . . ?
C30A C25A C26A C27A -4(3) . . . . ?
Sn2 C25A C26A C27A -177.2(15) . . . . ?
C30A C25A C26A C31A 175.2(14) . . . . ?
Sn2 C25A C26A C31A 2(2) . . . . ?
C25A C26A C27A C28A 4(3) . . . . ?
C31A C26A C27A C28A -175.7(13) . . . . ?
C26A C27A C28A C29A -1(2) . . . . ?
C27A C28A C29A C30A -0.8(17) . . . . ?
C28A C29A C30A C25A 0(2) . . . . ?
C28A C29A C30A C40A 176.7(9) . . . . ?
C26A C25A C30A C29A 2(3) . . . . ?
Sn2 C25A C30A C29A 175.4(12) . . . . ?
C26A C25A C30A C40A -174.0(15) . . . . ?
Sn2 C25A C30A C40A -1(3) . . . . ?
C27A C26A C31A C32A 84.0(16) . . . . ?
C25A C26A C31A C32A -95.3(18) . . . . ?
C27A C26A C31A C36A -95.0(15) . . . . ?
C25A C26A C31A C36A 85.8(18) . . . . ?
C36A C31A C32A C33A 3.9(19) . . . . ?
C26A C31A C32A C33A -175.1(10) . . . . ?
C36A C31A C32A C37A 178.9(11) . . . . ?
C26A C31A C32A C37A -0.1(17) . . . . ?
C31A C32A C33A C34A -3.2(19) . . . . ?
C37A C32A C33A C34A -178.2(11) . . . . ?
C32A C33A C34A C35A 1.6(16) . . . . ?
C32A C33A C34A C38A 179.5(11) . . . . ?
C33A C34A C35A C36A -0.8(19) . . . . ?
C38A C34A C35A C36A -178.7(11) . . . . ?
C34A C35A C36A C31A 2(2) . . . . ?
C34A C35A C36A C39A 177.2(15) . . . . ?
C32A C31A C36A C35A -3.1(17) . . . . ?
C26A C31A C36A C35A 175.9(10) . . . . ?
C32A C31A C36A C39A -178.7(14) . . . . ?
C26A C31A C36A C39A 0.2(15) . . . . ?
C29A C30A C40A C41A 80.6(13) . . . . ?
C25A C30A C40A C41A -103.2(18) . . . . ?
C29A C30A C40A C45A -94.6(11) . . . . ?
C25A C30A C40A C45A 81.6(18) . . . . ?
C45A C40A C41A C42A 0.2(14) . . . . ?
C30A C40A C41A C42A -175.1(7) . . . . ?
C45A C40A C41A C46A -178.8(9) . . . . ?
C30A C40A C41A C46A 5.9(13) . . . . ?
C40A C41A C42A C43A -0.2(13) . . . . ?
C46A C41A C42A C43A 178.8(8) . . . . ?
C41A C42A C43A C44A -1.1(11) . . . . ?
C41A C42A C43A C47A 178.9(8) . . . . ?
C42A C43A C44A C45A 2.4(11) . . . . ?
C47A C43A C44A C45A -177.6(7) . . . . ?
C43A C44A C45A C40A -2.4(12) . . . . ?
C43A C44A C45A C48A 173.4(13) . . . . ?
C41A C40A C45A C44A 1.1(13) . . . . ?
C30A C40A C45A C44A 176.4(7) . . . . ?
C41A C40A C45A C48A -174.7(14) . . . . ?
C30A C40A C45A C48A 0.6(16) . . . . ?
C30B C25B C26B C27B 6(11) . . . . ?
Sn2B C25B C26B C27B -170(7) . . . . ?
C30B C25B C26B C31B 177(5) . . . . ?
Sn2B C25B C26B C31B 1(11) . . . . ?
C25B C26B C27B C28B -16(11) . . . . ?
C31B C26B C27B C28B 173(5) . . . . ?
C26B C27B C28B C29B 15(10) . . . . ?
C27B C28B C29B C30B -4(7) . . . . ?
C28B C29B C30B C25B -6(7) . . . . ?
C28B C29B C30B C40B -174(3) . . . . ?
C26B C25B C30B C29B 4(10) . . . . ?
Sn2B C25B C30B C29B -179(3) . . . . ?
C26B C25B C30B C40B 172(5) . . . . ?
Sn2B C25B C30B C40B -11(8) . . . . ?
C27B C26B C31B C32B 79(6) . . . . ?
C25B C26B C31B C32B -92(7) . . . . ?
C27B C26B C31B C36B -85(6) . . . . ?
C25B C26B C31B C36B 104(7) . . . . ?
C36B C31B C32B C33B -20(7) . . . . ?
C26B C31B C32B C33B 176(4) . . . . ?
C36B C31B C32B C37B 179(5) . . . . ?
C26B C31B C32B C37B 15(6) . . . . ?
C31B C32B C33B C34B 8(8) . . . . ?
C37B C32B C33B C34B 169(5) . . . . ?
C32B C33B C34B C35B 0(8) . . . . ?
C32B C33B C34B C38B 176(5) . . . . ?
C33B C34B C35B C36B 4(9) . . . . ?
C38B C34B C35B C36B -172(5) . . . . ?
C34B C35B C36B C31B -15(8) . . . . ?
C34B C35B C36B C39B -173(7) . . . . ?
C32B C31B C36B C35B 23(7) . . . . ?
C26B C31B C36B C35B -173(4) . . . . ?
C32B C31B C36B C39B -179(6) . . . . ?
C26B C31B C36B C39B -16(6) . . . . ?
C29B C30B C40B C41B 71(4) . . . . ?
C25B C30B C40B C41B -97(6) . . . . ?
C29B C30B C40B C45B -102(3) . . . . ?
C25B C30B C40B C45B 90(6) . . . . ?
C45B C40B C41B C42B 1(5) . . . . ?
C30B C40B C41B C42B -172(3) . . . . ?
C45B C40B C41B C46B 177(4) . . . . ?
C30B C40B C41B C46B 4(5) . . . . ?
C40B C41B C42B C43B -4(5) . . . . ?
C46B C41B C42B C43B -180(4) . . . . ?
C41B C42B C43B C44B 5(5) . . . . ?
C41B C42B C43B C47B -177(3) . . . . ?
C42B C43B C44B C45B -3(5) . . . . ?
C47B C43B C44B C45B 179(3) . . . . ?
C43B C44B C45B C40B 1(5) . . . . ?
C43B C44B C45B C48B -169(6) . . . . ?
C41B C40B C45B C44B 1(5) . . . . ?
C30B C40B C45B C44B 174(3) . . . . ?
C41B C40B C45B C48B 170(6) . . . . ?
C30B C40B C45B C48B -16(6) . . . . ?
C54A C49A C50A C51A -2(2) . . . . ?
Sn3 C49A C50A C51A -167.3(11) . . . . ?
C54A C49A C50A C55A -174.7(13) . . . . ?
Sn3 C49A C50A C55A 20.1(19) . . . . ?
C49A C50A C51A C52A 1(2) . . . . ?
C55A C50A C51A C52A 174.2(13) . . . . ?
C50A C51A C52A C53A -4(2) . . . . ?
C51A C52A C53A C54A 7(2) . . . . ?
C50A C49A C54A C53A 5(2) . . . . ?
Sn3 C49A C54A C53A 173.0(12) . . . . ?
C50A C49A C54A C64A 171.2(12) . . . . ?
Sn3 C49A C54A C64A -21.3(17) . . . . ?
C52A C53A C54A C49A -8(2) . . . . ?
C52A C53A C54A C64A -174.7(12) . . . . ?
C51A C50A C55A C56A 73.2(14) . . . . ?
C49A C50A C55A C56A -114.1(14) . . . . ?
C51A C50A C55A C60A -103.2(12) . . . . ?
C49A C50A C55A C60A 69.5(15) . . . . ?
C60A C55A C56A C57A -1.0(16) . . . . ?
C50A C55A C56A C57A -177.4(9) . . . . ?
C60A C55A C56A C61A -178.6(10) . . . . ?
C50A C55A C56A C61A 5.0(15) . . . . ?
C55A C56A C57A C58A -1.2(16) . . . . ?
C61A C56A C57A C58A 176.5(10) . . . . ?
C56A C57A C58A C59A 1.9(15) . . . . ?
C56A C57A C58A C62A -174.7(10) . . . . ?
C57A C58A C59A C60A -0.4(15) . . . . ?
C62A C58A C59A C60A 176.2(10) . . . . ?
C58A C59A C60A C55A -1.8(16) . . . . ?
C58A C59A C60A C63A 174.2(11) . . . . ?
C56A C55A C60A C59A 2.4(16) . . . . ?
C50A C55A C60A C59A 178.9(9) . . . . ?
C56A C55A C60A C63A -173.5(12) . . . . ?
C50A C55A C60A C63A 3.0(16) . . . . ?
C49A C54A C64A C69A 101.7(18) . . . . ?
C53A C54A C64A C69A -92.1(16) . . . . ?
C49A C54A C64A C65A -86.6(19) . . . . ?
C53A C54A C64A C65A 79.5(18) . . . . ?
C69A C64A C65A C66A -3(2) . . . . ?
C54A C64A C65A C66A -175.2(11) . . . . ?
C69A C64A C65A C70A 174.6(14) . . . . ?
C54A C64A C65A C70A 2(2) . . . . ?
C64A C65A C66A C67A 1(2) . . . . ?
C70A C65A C66A C67A -176.5(13) . . . . ?
C65A C66A C67A C68A 1.0(18) . . . . ?
C65A C66A C67A C71A -178.0(12) . . . . ?
C66A C67A C68A C69A -1.2(16) . . . . ?
C71A C67A C68A C69A 177.8(10) . . . . ?
C67A C68A C69A C64A -0.8(18) . . . . ?
C67A C68A C69A C72A -172.3(12) . . . . ?
C65A C64A C69A C68A 3(2) . . . . ?
C54A C64A C69A C68A 174.7(10) . . . . ?
C65A C64A C69A C72A 174.3(13) . . . . ?
C54A C64A C69A C72A -14(2) . . . . ?
C54B C49B C50B C51B 17(5) . . . . ?
C54B C49B C50B C55B -163(3) . . . . ?
C49B C50B C51B C52B -4(6) . . . . ?
C55B C50B C51B C52B 177(3) . . . . ?
C50B C51B C52B C53B -2(7) . . . . ?
C51B C52B C53B C54B -6(6) . . . . ?
C50B C49B C54B C53B -25(5) . . . . ?
C50B C49B C54B C64B 171(3) . . . . ?
C52B C53B C54B C49B 19(5) . . . . ?
C52B C53B C54B C64B -176(3) . . . . ?
C51B C50B C55B C56B 69(3) . . . . ?
C49B C50B C55B C56B -110(3) . . . . ?
C51B C50B C55B C60B -109(3) . . . . ?
C49B C50B C55B C60B 72(4) . . . . ?
C60B C55B C56B C57B 3(4) . . . . ?
C50B C55B C56B C57B -175(2) . . . . ?
C60B C55B C56B C61B -173(2) . . . . ?
C50B C55B C56B C61B 9(3) . . . . ?
C55B C56B C57B C58B -4(4) . . . . ?
C61B C56B C57B C58B 172(2) . . . . ?
C56B C57B C58B C59B 3(4) . . . . ?
C56B C57B C58B C62B -174(3) . . . . ?
C57B C58B C59B C60B -1(3) . . . . ?
C62B C58B C59B C60B 176(2) . . . . ?
C58B C59B C60B C55B 1(4) . . . . ?
C58B C59B C60B C63B -174(3) . . . . ?
C56B C55B C60B C59B -1(4) . . . . ?
C50B C55B C60B C59B 177(2) . . . . ?
C56B C55B C60B C63B 174(3) . . . . ?
C50B C55B C60B C63B -8(4) . . . . ?
C49B C54B C64B C69B 81(4) . . . . ?
C53B C54B C64B C69B -83(3) . . . . ?
C49B C54B C64B C65B -91(4) . . . . ?
C53B C54B C64B C65B 105(4) . . . . ?
C69B C64B C65B C66B 12(5) . . . . ?
C54B C64B C65B C66B -176(2) . . . . ?
C69B C64B C65B C70B -167(3) . . . . ?
C54B C64B C65B C70B 6(4) . . . . ?
C64B C65B C66B C67B -5(5) . . . . ?
C70B C65B C66B C67B 174(3) . . . . ?
C65B C66B C67B C68B -4(4) . . . . ?
C65B C66B C67B C71B -175(3) . . . . ?
C66B C67B C68B C69B 7(4) . . . . ?
C71B C67B C68B C69B 177(2) . . . . ?
C67B C68B C69B C64B 1(4) . . . . ?
C67B C68B C69B C72B 160(3) . . . . ?
C65B C64B C69B C68B -10(5) . . . . ?
C54B C64B C69B C68B 178(2) . . . . ?
C65B C64B C69B C72B -170(3) . . . . ?
C54B C64B C69B C72B 18(4) . . . . ?
C78 C73 C74 C75 0.7(7) . . . . ?
Sn4B C73 C74 C75 -171.0(4) . . . . ?
Sn4 C73 C74 C75 -173.9(4) . . . . ?
C78 C73 C74 C79 179.1(5) . . . . ?
Sn4B C73 C74 C79 7.3(8) . . . . ?
Sn4 C73 C74 C79 4.5(7) . . . . ?
C73 C74 C75 C76 0.3(9) . . . . ?
C79 C74 C75 C76 -178.2(6) . . . . ?
C74 C75 C76 C77 -0.5(10) . . . . ?
C75 C76 C77 C78 -0.4(10) . . . . ?
C74 C73 C78 C77 -1.6(7) . . . . ?
Sn4B C73 C78 C77 171.9(4) . . . . ?
Sn4 C73 C78 C77 172.9(4) . . . . ?
C74 C73 C78 C88 179.4(5) . . . . ?
Sn4B C73 C78 C88 -7.2(6) . . . . ?
Sn4 C73 C78 C88 -6.1(7) . . . . ?
C76 C77 C78 C73 1.4(9) . . . . ?
C76 C77 C78 C88 -179.5(6) . . . . ?
C73 C74 C79 C80 91.2(6) . . . . ?
C75 C74 C79 C80 -90.4(6) . . . . ?
C73 C74 C79 C84 -91.8(7) . . . . ?
C75 C74 C79 C84 86.7(6) . . . . ?
C84 C79 C80 C81 0.6(8) . . . . ?
C74 C79 C80 C81 177.7(5) . . . . ?
C84 C79 C80 C85 178.7(5) . . . . ?
C74 C79 C80 C85 -4.3(8) . . . . ?
C79 C80 C81 C82 -0.5(9) . . . . ?
C85 C80 C81 C82 -178.5(6) . . . . ?
C80 C81 C82 C83 0.0(9) . . . . ?
C80 C81 C82 C86 180.0(6) . . . . ?
C81 C82 C83 C84 0.5(10) . . . . ?
C86 C82 C83 C84 -179.6(6) . . . . ?
C82 C83 C84 C79 -0.3(10) . . . . ?
C82 C83 C84 C87 -179.6(6) . . . . ?
C80 C79 C84 C83 -0.2(8) . . . . ?
C74 C79 C84 C83 -177.3(5) . . . . ?
C80 C79 C84 C87 179.0(5) . . . . ?
C74 C79 C84 C87 1.9(8) . . . . ?
C73 C78 C88 C93 -93.3(6) . . . . ?
C77 C78 C88 C93 87.7(6) . . . . ?
C73 C78 C88 C89 88.7(6) . . . . ?
C77 C78 C88 C89 -90.3(6) . . . . ?
C93 C88 C89 C90 0.7(7) . . . . ?
C78 C88 C89 C90 178.8(5) . . . . ?
C93 C88 C89 C94 -176.9(5) . . . . ?
C78 C88 C89 C94 1.1(7) . . . . ?
C88 C89 C90 C91 -1.9(8) . . . . ?
C94 C89 C90 C91 175.7(5) . . . . ?
C89 C90 C91 C92 1.2(9) . . . . ?
C89 C90 C91 C95 -178.1(6) . . . . ?
C90 C91 C92 C93 0.6(9) . . . . ?
C95 C91 C92 C93 179.9(6) . . . . ?
C91 C92 C93 C88 -1.7(9) . . . . ?
C91 C92 C93 C96 178.9(6) . . . . ?
C89 C88 C93 C92 1.1(8) . . . . ?
C78 C88 C93 C92 -177.0(5) . . . . ?
C89 C88 C93 C96 -179.5(5) . . . . ?
C78 C88 C93 C96 2.4(8) . . . . ?
C108 O1 C97 C98 -167.8(8) . . . . ?
Na1 O1 C97 C98 -32.9(12) . . . . ?
C99 O2 C98 C97 159.0(8) . . . . ?
Na1 O2 C98 C97 -60.5(9) . . . . ?
O1 C97 C98 O2 58.8(12) . . . . ?
C98 O2 C99 C100 172.1(7) . . . . ?
Na1 O2 C99 C100 31.6(9) . . . . ?
C101 O3 C100 C99 -162.4(7) . . . . ?
Na1 O3 C100 C99 61.0(7) . . . . ?
O2 C99 C100 O3 -62.6(9) . . . . ?
C100 O3 C101 C102 -176.8(7) . . . . ?
Na1 O3 C101 C102 -45.2(9) . . . . ?
C103 O4 C102 C101 -176.9(7) . . . . ?
Na1 O4 C102 C101 -52.0(7) . . . . ?
O3 C101 C102 O4 64.6(9) . . . . ?
C102 O4 C103 C104 -177.8(6) . . . . ?
Na1 O4 C103 C104 57.7(7) . . . . ?
C105 O5 C104 C103 175.0(7) . . . . ?
Na1 O5 C104 C103 40.4(8) . . . . ?
O4 C103 C104 O5 -65.6(8) . . . . ?
C104 O5 C105 C106 167.4(6) . . . . ?
Na1 O5 C105 C106 -56.2(7) . . . . ?
C107 O6 C106 C105 177.6(5) . . . . ?
Na1 O6 C106 C105 -40.4(7) . . . . ?
O5 C105 C106 O6 64.7(8) . . . . ?
C106 O6 C107 C108 178.5(6) . . . . ?
Na1 O6 C107 C108 40.4(7) . . . . ?
C97 O1 C108 C107 -172.3(8) . . . . ?
Na1 O1 C108 C107 52.3(7) . . . . ?
O6 C107 C108 O1 -59.2(8) . . . . ?
C112 O7 C109 C110 -26.7(11) . . . . ?
Na1 O7 C109 C110 141.9(7) . . . . ?
O7 C109 C110 C111 3.9(11) . . . . ?
C109 C110 C111 C112 17.6(11) . . . . ?
C109 O7 C112 C111 37.8(10) . . . . ?
Na1 O7 C112 C111 -132.8(6) . . . . ?
C110 C111 C112 O7 -33.1(10) . . . . ?
C124 O8 C113 C114 62.4(9) . . . . ?
Na1 O8 C113 C114 -136.7(6) . . . . ?
C115 O9 C114 C113 -173.7(7) . . . . ?
O8 C113 C114 O9 57.4(10) . . . . ?
C114 O9 C115 C116 170.6(6) . . . . ?
C117 O10 C116 C115 -173.6(6) . . . . ?
O9 C115 C116 O10 -74.2(7) . . . . ?
C116 O10 C117 C118 171.6(6) . . . . ?
C119 O11 C118 C117 173.7(8) . . . . ?
O10 C117 C118 O11 73.3(9) . . . . ?
C118 O11 C119 C120 75.3(12) . . . . ?
C121 O12 C120 C119 -163.6(11) . . . . ?
O11 C119 C120 O12 62.3(15) . . . . ?
O13B C222 C121 O12 -65(3) . . . . ?
C120 O12 C121 C222 152(2) . . . . ?
C120 O12 C121 C122 115.3(13) . . . . ?
O13A C122 C121 O12 74.6(17) . . . . ?
C122 O13A C123 C124 -166.5(11) . . . . ?
C222 O13B C123 C124 87(3) . . . . ?
C113 O8 C124 C123 -107.0(9) . . . . ?
Na1 O8 C124 C123 91.0(8) . . . . ?
O13A C123 C124 O8 -155.3(8) . . . . ?
O13B C123 C124 O8 173.3(13) . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C230 C225 C226 C227 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
C228 C229 C230 C225 0.0 . . . . ?
C226 C225 C230 C229 0.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C142 C137 C138 C139 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C140 C141 C142 C137 0.0 . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C242 C237 C238 C239 0.0 . . . . ?
C237 C238 C239 C240 0.0 . . . . ?
C238 C239 C240 C241 0.0 . . . . ?
C239 C240 C241 C242 0.0 . . . . ?
C240 C241 C242 C237 0.0 . . . . ?
C238 C237 C242 C241 0.0 . . . . ?

_refine_diff_density_max         3.543
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.102

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH425C_5
_database_code_depnum_ccdc_archive 'CCDC 1840065'
_audit_update_record             
;
2018-05-17 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [P4Sn4(Ter)4]*OEt2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C96 H100 Sn4 P4, C4 H10 O'
_chemical_formula_sum            'C100 H110 O P4 Sn4'
_chemical_formula_weight         1926.51

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'
P P 0.2955 0.4335 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6543(2)
_cell_length_b                   15.3818(3)
_cell_length_c                   42.7159(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.234(2)
_cell_angle_gamma                90
_cell_volume                     8934.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16576
_cell_measurement_theta_min      3.0525
_cell_measurement_theta_max      76.1661

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3912
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.818
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            55508
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         76.360
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18413
_reflns_number_gt                14645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+65.1260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18413
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     1487
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70433(3) 0.69739(3) 0.35179(2) 0.03843(12) Uani 1 1 d . . . . .
Sn2 Sn 0.51987(3) 0.74522(4) 0.39784(2) 0.04081(12) Uani 1 1 d . . . . .
P1 P 0.47936(13) 0.70315(13) 0.31340(4) 0.0376(4) Uani 1 1 d . U . . .
P2 P 0.44717(14) 0.63542(15) 0.35644(5) 0.0451(4) Uani 1 1 d . . . . .
P3 P 0.56766(14) 0.58970(13) 0.33106(5) 0.0415(4) Uani 1 1 d . . . . .
P4 P 0.70010(16) 0.6975(2) 0.41113(6) 0.0715(8) Uani 1 1 d . . . . .
Sn3 Sn 0.82570(6) 0.83996(6) 0.41045(2) 0.0313(3) Uani 0.4977(15) 1 d . U P A 1
Sn4 Sn 0.64208(9) 0.85976(6) 0.36725(3) 0.0317(2) Uani 0.4977(15) 1 d . U P A 1
Sn3A Sn 0.72799(7) 0.84237(6) 0.41123(2) 0.0386(3) Uani 0.5023(15) 1 d . U P A
2
Sn4A Sn 0.60524(10) 0.87551(7) 0.35407(3) 0.0419(3) Uani 0.5023(15) 1 d . U P A
2
C1 C 0.8437(5) 0.6651(4) 0.33328(18) 0.0360(15) Uani 1 1 d . U . . .
C2 C 0.8956(5) 0.5874(5) 0.3410(2) 0.0421(17) Uani 1 1 d . U . . .
C3 C 0.9808(6) 0.5683(5) 0.3266(2) 0.054(2) Uani 1 1 d . U . . .
H3 H 1.015863 0.516330 0.332044 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0152(6) 0.6238(6) 0.3045(3) 0.059(2) Uani 1 1 d . U . . .
H4 H 1.072579 0.609197 0.294605 0.071 Uiso 1 1 calc R U . . .
C5 C 0.9661(6) 0.6998(5) 0.2970(2) 0.0490(19) Uani 1 1 d . U . . .
H5 H 0.990082 0.737980 0.281943 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8815(5) 0.7215(5) 0.31111(18) 0.0382(15) Uani 1 1 d . U . . .
C7 C 0.8650(6) 0.5247(5) 0.3652(2) 0.0449(17) Uani 1 1 d . U . . .
C8 C 0.8086(6) 0.4521(5) 0.3554(2) 0.0477(18) Uani 1 1 d . U . . .
C9 C 0.7891(7) 0.3912(6) 0.3782(2) 0.060(2) Uani 1 1 d . U . . .
H9 H 0.752196 0.341007 0.371706 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8198(9) 0.3997(7) 0.4094(3) 0.070(3) Uani 1 1 d . U . . .
C11 C 0.8741(8) 0.4737(7) 0.4181(2) 0.065(3) Uani 1 1 d . U . . .
H11 H 0.895696 0.481874 0.439674 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8983(7) 0.5364(5) 0.3966(2) 0.054(2) Uani 1 1 d . U . . .
C13 C 0.7738(7) 0.4378(6) 0.3214(2) 0.054(2) Uani 1 1 d . U . . .
H13A H 0.761234 0.494072 0.311025 0.081 Uiso 1 1 calc R U . . .
H13B H 0.712997 0.403534 0.319861 0.081 Uiso 1 1 calc R U . . .
H13C H 0.824363 0.406412 0.311032 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8063(12) 0.3299(8) 0.4333(3) 0.103(5) Uani 1 1 d . U . . .
H14A H 0.864070 0.291829 0.435118 0.154 Uiso 1 1 calc R U . . .
H14B H 0.747581 0.295630 0.426549 0.154 Uiso 1 1 calc R U . . .
H14C H 0.798344 0.356717 0.453693 0.154 Uiso 1 1 calc R U . . .
C15 C 0.9611(7) 0.6123(6) 0.4076(3) 0.066(3) Uani 1 1 d . U . . .
H15A H 1.023798 0.609458 0.398126 0.098 Uiso 1 1 calc R U . . .
H15B H 0.973495 0.610616 0.430527 0.098 Uiso 1 1 calc R U . . .
H15C H 0.927142 0.666498 0.401230 0.098 Uiso 1 1 calc R U . . .
C16 C 0.8316(5) 0.8061(5) 0.30347(18) 0.0407(16) Uani 1 1 d . U . . .
C17 C 0.7534(6) 0.8131(5) 0.28057(19) 0.0449(17) Uani 1 1 d . U . . .
C18 C 0.7082(7) 0.8933(6) 0.2742(2) 0.0508(19) Uani 1 1 d . U . . .
H18 H 0.656690 0.897567 0.257714 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7368(6) 0.9662(5) 0.2912(2) 0.0502(19) Uani 1 1 d . U . . .
C20 C 0.8156(6) 0.9592(5) 0.3139(2) 0.0475(18) Uani 1 1 d . U . . .
H20 H 0.837171 1.009229 0.325601 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8635(5) 0.8814(5) 0.3198(2) 0.0448(18) Uani 1 1 d . U . . .
C22 C 0.7146(7) 0.7332(7) 0.2625(2) 0.064(2) Uani 1 1 d . U . . .
H22A H 0.679182 0.751159 0.242614 0.096 Uiso 1 1 calc R U . . .
H22B H 0.669851 0.701322 0.275094 0.096 Uiso 1 1 calc R U . . .
H22C H 0.769776 0.695534 0.258323 0.096 Uiso 1 1 calc R U . . .
C23 C 0.6861(7) 1.0533(6) 0.2855(3) 0.067(3) Uani 1 1 d . U . . .
H23A H 0.734879 1.100065 0.288185 0.101 Uiso 1 1 calc R U . . .
H23B H 0.636721 1.061119 0.300509 0.101 Uiso 1 1 calc R U . . .
H23C H 0.653933 1.054942 0.264015 0.101 Uiso 1 1 calc R U . . .
C24 C 0.9537(8) 0.8793(6) 0.3429(3) 0.093(4) Uani 1 1 d . U . . .
H24A H 1.011810 0.867826 0.331689 0.139 Uiso 1 1 calc R U . . .
H24B H 0.946659 0.833242 0.358397 0.139 Uiso 1 1 calc R U . . .
H24C H 0.961212 0.935490 0.353676 0.139 Uiso 1 1 calc R U . . .
C25 C 0.7991(5) 0.9162(5) 0.45252(16) 0.0377(15) Uani 1 1 d . U . . .
C26 C 0.8064(5) 0.8815(5) 0.48343(17) 0.0419(16) Uani 1 1 d . U . . .
C27 C 0.8087(5) 0.9377(6) 0.50895(18) 0.0455(18) Uani 1 1 d . U . . .
H27 H 0.812564 0.914215 0.529598 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8056(6) 1.0265(6) 0.50501(19) 0.0491(19) Uani 1 1 d . U . . .
H28 H 0.804199 1.063840 0.522678 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8045(5) 1.0607(5) 0.47516(18) 0.0431(17) Uani 1 1 d . U . . .
H29 H 0.805723 1.122022 0.472574 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8017(5) 1.0081(5) 0.44893(16) 0.0358(14) Uani 1 1 d . U . . .
C31 C 0.8213(7) 0.7867(6) 0.49096(19) 0.0505(19) Uani 1 1 d . U . . .
C32 C 0.9137(7) 0.7492(6) 0.4879(2) 0.054(2) Uani 1 1 d . U . . .
C33 C 0.9303(8) 0.6641(7) 0.4980(3) 0.069(3) Uani 1 1 d . U . . .
H33 H 0.991955 0.637912 0.495238 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8610(9) 0.6164(7) 0.5118(3) 0.076(3) Uani 1 1 d . U . . .
C35 C 0.7720(8) 0.6562(7) 0.5156(2) 0.070(3) Uani 1 1 d . U . . .
H35 H 0.723696 0.625086 0.525651 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7514(7) 0.7388(6) 0.50518(19) 0.056(2) Uani 1 1 d . U . . .
C37 C 0.9965(8) 0.7991(7) 0.4749(3) 0.073(3) Uani 1 1 d . U . . .
H37A H 0.984215 0.803163 0.451998 0.109 Uiso 1 1 calc R U . . .
H37B H 1.058880 0.768707 0.480343 0.109 Uiso 1 1 calc R U . . .
H37C H 1.000166 0.857647 0.483973 0.109 Uiso 1 1 calc R U . . .
C38 C 0.8800(11) 0.5235(8) 0.5226(4) 0.105(5) Uani 1 1 d . U . . .
H38A H 0.842582 0.483653 0.508120 0.157 Uiso 1 1 calc R U . . .
H38B H 0.859398 0.516116 0.543800 0.157 Uiso 1 1 calc R U . . .
H38C H 0.950359 0.510635 0.522760 0.157 Uiso 1 1 calc R U . . .
C39 C 0.6503(7) 0.7735(8) 0.5086(2) 0.069(3) Uani 1 1 d . U . . .
H39A H 0.654683 0.834946 0.514579 0.103 Uiso 1 1 calc R U . . .
H39B H 0.620300 0.740544 0.524900 0.103 Uiso 1 1 calc R U . . .
H39C H 0.609751 0.767553 0.488568 0.103 Uiso 1 1 calc R U . . .
C40 C 0.8130(5) 1.0514(4) 0.41788(17) 0.0364(14) Uani 1 1 d . U . . .
C41 C 0.9087(6) 1.0626(5) 0.40858(19) 0.0433(17) Uani 1 1 d . U . . .
C42 C 0.9234(6) 1.1099(5) 0.38194(19) 0.0458(17) Uani 1 1 d . U . . .
H42 H 0.988233 1.116448 0.375867 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8447(6) 1.1483(5) 0.36374(19) 0.0442(17) Uani 1 1 d . U . . .
C44 C 0.7518(6) 1.1377(5) 0.37317(19) 0.0435(17) Uani 1 1 d . U . . .
H44 H 0.697491 1.162695 0.360866 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7347(6) 1.0913(4) 0.40034(19) 0.0401(16) Uani 1 1 d . U . . .
C46 C 0.9967(6) 1.0249(7) 0.4278(2) 0.059(2) Uani 1 1 d . U . . .
H46A H 1.001480 0.962638 0.423236 0.088 Uiso 1 1 calc R U . . .
H46B H 0.989270 1.033069 0.450180 0.088 Uiso 1 1 calc R U . . .
H46C H 1.056478 1.054362 0.422355 0.088 Uiso 1 1 calc R U . . .
C47 C 0.8624(7) 1.2011(6) 0.3352(2) 0.056(2) Uani 1 1 d . U . . .
H47A H 0.904079 1.168030 0.321930 0.083 Uiso 1 1 calc R U . . .
H47B H 0.895376 1.255574 0.341730 0.083 Uiso 1 1 calc R U . . .
H47C H 0.799399 1.214018 0.323238 0.083 Uiso 1 1 calc R U . . .
C48 C 0.6327(6) 1.0865(5) 0.4106(2) 0.0476(18) Uani 1 1 d . U . . .
H48A H 0.586239 1.112891 0.394503 0.071 Uiso 1 1 calc R U . . .
H48B H 0.630361 1.118021 0.430473 0.071 Uiso 1 1 calc R U . . .
H48C H 0.614841 1.025573 0.413559 0.071 Uiso 1 1 calc R U . . .
C49A C 0.437(3) 0.7441(11) 0.4402(5) 0.043(3) Uani 0.526(15) 1 d D U P A 1
C50A C 0.4079(14) 0.8174(13) 0.4552(4) 0.043(4) Uani 0.526(15) 1 d D U P A 1
C51A C 0.376(2) 0.8129(15) 0.4857(4) 0.055(5) Uani 0.526(15) 1 d D U P A 1
H51A H 0.356691 0.864097 0.495877 0.066 Uiso 0.526(15) 1 calc R U P A 1
C52A C 0.374(2) 0.7334(17) 0.5005(5) 0.067(6) Uani 0.526(15) 1 d D U P A 1
H52A H 0.357491 0.730494 0.521690 0.080 Uiso 0.526(15) 1 calc R U P A 1
C53A C 0.3939(17) 0.6588(14) 0.4850(5) 0.060(5) Uani 0.526(15) 1 d D U P A 1
H53A H 0.387814 0.604016 0.494860 0.072 Uiso 0.526(15) 1 calc R U P A 1
C54A C 0.4234(15) 0.6628(13) 0.4547(4) 0.053(5) Uani 0.526(15) 1 d D U P A 1
C55A C 0.3904(13) 0.9066(13) 0.4399(4) 0.045(3) Uani 0.526(15) 1 d D U P A 1
C56A C 0.3020(13) 0.9199(14) 0.4216(5) 0.047(4) Uani 0.526(15) 1 d D U P A 1
C57A C 0.2759(14) 1.0046(15) 0.4123(5) 0.051(4) Uani 0.526(15) 1 d D U P A 1
H57A H 0.214717 1.014150 0.400305 0.061 Uiso 0.526(15) 1 calc R U P A 1
C58A C 0.3357(14) 1.0735(15) 0.4198(5) 0.051(5) Uani 0.526(15) 1 d D U P A 1
C59A C 0.4239(14) 1.0593(14) 0.4390(6) 0.047(5) Uani 0.526(15) 1 d D U P A 1
H59A H 0.464897 1.107276 0.445283 0.057 Uiso 0.526(15) 1 calc R U P A 1
C60A C 0.4511(15) 0.9773(14) 0.4488(6) 0.044(5) Uani 0.526(15) 1 d D U P A 1
C61A C 0.2292(16) 0.8461(16) 0.4152(7) 0.061(6) Uani 0.526(15) 1 d D U P A 1
H61A H 0.172029 0.867082 0.401750 0.091 Uiso 0.526(15) 1 calc R U P A 1
H61B H 0.207794 0.824991 0.435108 0.091 Uiso 0.526(15) 1 calc R U P A 1
H61C H 0.260664 0.798635 0.404551 0.091 Uiso 0.526(15) 1 calc R U P A 1
C62A C 0.3073(18) 1.1662(15) 0.4096(8) 0.068(7) Uani 0.526(15) 1 d D U P A 1
H62A H 0.359765 1.206406 0.417266 0.102 Uiso 0.526(15) 1 calc R U P A 1
H62B H 0.297795 1.169072 0.386584 0.102 Uiso 0.526(15) 1 calc R U P A 1
H62C H 0.246035 1.182607 0.418367 0.102 Uiso 0.526(15) 1 calc R U P A 1
C63A C 0.5474(18) 0.9648(16) 0.4693(10) 0.051(6) Uani 0.526(15) 1 d D U P A 1
H63A H 0.597332 0.941355 0.456558 0.077 Uiso 0.526(15) 1 calc R U P A 1
H63B H 0.537107 0.924198 0.486391 0.077 Uiso 0.526(15) 1 calc R U P A 1
H63C H 0.569717 1.020915 0.478237 0.077 Uiso 0.526(15) 1 calc R U P A 1
C64A C 0.4420(16) 0.5780(14) 0.4390(5) 0.059(5) Uani 0.526(15) 1 d D U P A 1
C65A C 0.5251(16) 0.5282(12) 0.4463(5) 0.057(5) Uani 0.526(15) 1 d D U P A 1
C66A C 0.5382(16) 0.4490(12) 0.4316(5) 0.064(5) Uani 0.526(15) 1 d D U P A 1
H66A H 0.598328 0.418052 0.435580 0.076 Uiso 0.526(15) 1 calc R U P A 1
C67A C 0.4628(19) 0.4152(14) 0.4111(6) 0.070(6) Uani 0.526(15) 1 d D U P A 1
C68A C 0.3796(18) 0.4622(18) 0.4047(7) 0.070(6) Uani 0.526(15) 1 d D U P A 1
H68A H 0.328073 0.438719 0.390840 0.084 Uiso 0.526(15) 1 calc R U P A 1
C69A C 0.3667(16) 0.5431(14) 0.4178(5) 0.056(5) Uani 0.526(15) 1 d D U P A 1
C70A C 0.6047(13) 0.5562(13) 0.4716(5) 0.061(5) Uani 0.526(15) 1 d D U P A 1
H70A H 0.659651 0.515076 0.472322 0.091 Uiso 0.526(15) 1 calc R U P A 1
H70B H 0.577557 0.557130 0.492095 0.091 Uiso 0.526(15) 1 calc R U P A 1
H70C H 0.628091 0.614476 0.466766 0.091 Uiso 0.526(15) 1 calc R U P A 1
C71A C 0.4815(19) 0.3284(15) 0.3946(7) 0.086(8) Uani 0.526(15) 1 d D U P A 1
H71A H 0.503229 0.339998 0.373782 0.129 Uiso 0.526(15) 1 calc R U P A 1
H71B H 0.420534 0.294422 0.392379 0.129 Uiso 0.526(15) 1 calc R U P A 1
H71C H 0.532446 0.295697 0.407232 0.129 Uiso 0.526(15) 1 calc R U P A 1
C72A C 0.2714(15) 0.5902(17) 0.4102(6) 0.071(7) Uani 0.526(15) 1 d D U P A 1
H72A H 0.283559 0.644519 0.399233 0.107 Uiso 0.526(15) 1 calc R U P A 1
H72B H 0.241763 0.603203 0.429720 0.107 Uiso 0.526(15) 1 calc R U P A 1
H72C H 0.226503 0.553553 0.396712 0.107 Uiso 0.526(15) 1 calc R U P A 1
C49B C 0.445(3) 0.7190(12) 0.4397(6) 0.043(3) Uani 0.474(15) 1 d D U P A 2
C50B C 0.4022(17) 0.7850(15) 0.4553(5) 0.053(5) Uani 0.474(15) 1 d D U P A 2
C51B C 0.377(2) 0.7747(17) 0.4863(5) 0.064(6) Uani 0.474(15) 1 d D U P A 2
H51B H 0.350367 0.821977 0.497143 0.076 Uiso 0.474(15) 1 calc R U P A 2
C52B C 0.391(2) 0.6946(19) 0.5007(5) 0.068(6) Uani 0.474(15) 1 d D U P A 2
H52B H 0.378399 0.687676 0.522059 0.082 Uiso 0.474(15) 1 calc R U P A 2
C53B C 0.422(2) 0.6252(16) 0.4843(5) 0.068(6) Uani 0.474(15) 1 d D U P A 2
H53B H 0.428069 0.569621 0.493952 0.081 Uiso 0.474(15) 1 calc R U P A 2
C54B C 0.4461(17) 0.6353(13) 0.4535(4) 0.055(5) Uani 0.474(15) 1 d D U P A 2
C55B C 0.3755(13) 0.8740(14) 0.4412(5) 0.045(3) Uani 0.474(15) 1 d D U P A 2
C56B C 0.2850(15) 0.8838(16) 0.4238(6) 0.052(5) Uani 0.474(15) 1 d D U P A 2
C57B C 0.2566(15) 0.9667(16) 0.4132(6) 0.051(4) Uani 0.474(15) 1 d D U P A 2
H57B H 0.194081 0.974040 0.401758 0.061 Uiso 0.474(15) 1 calc R U P A 2
C58B C 0.3156(16) 1.0373(15) 0.4186(6) 0.047(5) Uani 0.474(15) 1 d D U P A 2
C59B C 0.4085(16) 1.0257(14) 0.4356(6) 0.049(5) Uani 0.474(15) 1 d D U P A 2
H59B H 0.450664 1.074343 0.439567 0.058 Uiso 0.474(15) 1 calc R U P A 2
C60B C 0.4384(16) 0.9455(15) 0.4463(7) 0.042(5) Uani 0.474(15) 1 d D U P A 2
C61B C 0.214(2) 0.8079(18) 0.4191(9) 0.072(8) Uani 0.474(15) 1 d D U P A 2
H61D H 0.159009 0.824245 0.403955 0.108 Uiso 0.474(15) 1 calc R U P A 2
H61E H 0.189626 0.792650 0.439187 0.108 Uiso 0.474(15) 1 calc R U P A 2
H61F H 0.248509 0.757809 0.410990 0.108 Uiso 0.474(15) 1 calc R U P A 2
C62B C 0.2833(19) 1.1286(16) 0.4079(8) 0.067(8) Uani 0.474(15) 1 d D U P A 2
H62D H 0.329888 1.151902 0.393879 0.100 Uiso 0.474(15) 1 calc R U P A 2
H62E H 0.281868 1.166537 0.426275 0.100 Uiso 0.474(15) 1 calc R U P A 2
H62F H 0.217548 1.125829 0.396659 0.100 Uiso 0.474(15) 1 calc R U P A 2
C63B C 0.539(2) 0.9357(18) 0.4648(11) 0.055(8) Uani 0.474(15) 1 d D U P A 2
H63D H 0.576560 0.989217 0.463043 0.082 Uiso 0.474(15) 1 calc R U P A 2
H63E H 0.573917 0.886840 0.456345 0.082 Uiso 0.474(15) 1 calc R U P A 2
H63F H 0.529698 0.924670 0.486991 0.082 Uiso 0.474(15) 1 calc R U P A 2
C64B C 0.4693(16) 0.5551(13) 0.4358(5) 0.053(5) Uani 0.474(15) 1 d D U P A 2
C65B C 0.5602(16) 0.5152(12) 0.4387(5) 0.056(5) Uani 0.474(15) 1 d D U P A 2
C66B C 0.5767(16) 0.4395(11) 0.4222(6) 0.061(5) Uani 0.474(15) 1 d D U P A 2
H66B H 0.640391 0.414084 0.423727 0.073 Uiso 0.474(15) 1 calc R U P A 2
C67B C 0.5001(19) 0.4009(14) 0.4035(6) 0.067(6) Uani 0.474(15) 1 d D U P A 2
C68B C 0.4101(18) 0.4386(17) 0.4014(8) 0.067(7) Uani 0.474(15) 1 d D U P A 2
H68B H 0.358247 0.412808 0.388228 0.080 Uiso 0.474(15) 1 calc R U P A 2
C69B C 0.3911(17) 0.5132(17) 0.4177(6) 0.062(6) Uani 0.474(15) 1 d D U P A 2
C70B C 0.6454(17) 0.5508(14) 0.4605(5) 0.072(7) Uani 0.474(15) 1 d D U P A 2
H70D H 0.696970 0.572239 0.447923 0.109 Uiso 0.474(15) 1 calc R U P A 2
H70E H 0.672137 0.504406 0.474483 0.109 Uiso 0.474(15) 1 calc R U P A 2
H70F H 0.621951 0.598514 0.473008 0.109 Uiso 0.474(15) 1 calc R U P A 2
C71B C 0.524(2) 0.3221(15) 0.3833(8) 0.089(9) Uani 0.474(15) 1 d D U P A 2
H71D H 0.462492 0.292113 0.375971 0.133 Uiso 0.474(15) 1 calc R U P A 2
H71E H 0.566989 0.282071 0.395872 0.133 Uiso 0.474(15) 1 calc R U P A 2
H71F H 0.556553 0.341951 0.365111 0.133 Uiso 0.474(15) 1 calc R U P A 2
C72B C 0.2904(16) 0.553(2) 0.4139(8) 0.077(9) Uani 0.474(15) 1 d D U P A 2
H72D H 0.281538 0.590540 0.431919 0.115 Uiso 0.474(15) 1 calc R U P A 2
H72E H 0.240804 0.506530 0.412834 0.115 Uiso 0.474(15) 1 calc R U P A 2
H72F H 0.282866 0.587127 0.394515 0.115 Uiso 0.474(15) 1 calc R U P A 2
C73 C 0.3727(5) 0.6717(5) 0.28464(17) 0.0401(16) Uani 1 1 d . U . . .
C74 C 0.3479(5) 0.5905(5) 0.27144(18) 0.0423(17) Uani 1 1 d . U . . .
C75 C 0.2637(6) 0.5838(6) 0.2502(2) 0.052(2) Uani 1 1 d . U . . .
H75 H 0.246372 0.528714 0.241256 0.062 Uiso 1 1 calc R U . . .
C76 C 0.2057(6) 0.6546(7) 0.2419(2) 0.058(2) Uani 1 1 d . U . . .
H76 H 0.148602 0.647995 0.227644 0.069 Uiso 1 1 calc R U . . .
C77 C 0.2305(6) 0.7356(7) 0.2544(2) 0.056(2) Uani 1 1 d . U . . .
H77 H 0.191207 0.784898 0.248457 0.067 Uiso 1 1 calc R U . . .
C78 C 0.3128(5) 0.7444(6) 0.27572(18) 0.0448(17) Uani 1 1 d . U . . .
C79 C 0.4049(6) 0.5093(5) 0.2784(2) 0.0462(18) Uani 1 1 d . U . . .
C80 C 0.4882(6) 0.4911(6) 0.2625(2) 0.0499(19) Uani 1 1 d . U . . .
C81 C 0.5375(7) 0.4128(6) 0.2680(2) 0.060(2) Uani 1 1 d . U . . .
H81 H 0.594234 0.401155 0.257371 0.071 Uiso 1 1 calc R U . . .
C82 C 0.5070(7) 0.3522(6) 0.2882(3) 0.065(3) Uani 1 1 d . U . . .
C83 C 0.4239(8) 0.3704(7) 0.3037(3) 0.068(3) Uani 1 1 d . U . . .
H83 H 0.402216 0.328812 0.317991 0.081 Uiso 1 1 calc R U . . .
C84 C 0.3715(6) 0.4476(6) 0.2988(2) 0.057(2) Uani 1 1 d . U . . .
C85 C 0.5264(7) 0.5573(7) 0.2407(2) 0.065(3) Uani 1 1 d . U . . .
H85A H 0.593553 0.541753 0.236431 0.098 Uiso 1 1 calc R U . . .
H85B H 0.526695 0.614883 0.250519 0.098 Uiso 1 1 calc R U . . .
H85C H 0.484002 0.558337 0.220914 0.098 Uiso 1 1 calc R U . . .
C86 C 0.5601(10) 0.2672(7) 0.2941(4) 0.097(4) Uani 1 1 d . U . . .
H86A H 0.532746 0.223741 0.279007 0.145 Uiso 1 1 calc R U . . .
H86B H 0.551908 0.247324 0.315542 0.145 Uiso 1 1 calc R U . . .
H86C H 0.630207 0.275223 0.291721 0.145 Uiso 1 1 calc R U . . .
C87 C 0.2791(7) 0.4656(8) 0.3156(3) 0.071(3) Uani 1 1 d . U . . .
H87A H 0.222208 0.471403 0.299990 0.107 Uiso 1 1 calc R U . . .
H87B H 0.287937 0.519641 0.327677 0.107 Uiso 1 1 calc R U . . .
H87C H 0.268098 0.417367 0.329817 0.107 Uiso 1 1 calc R U . . .
C88 C 0.3369(6) 0.8325(6) 0.28967(19) 0.0495(19) Uani 1 1 d . U . . .
C89 C 0.3011(6) 0.8543(7) 0.3181(2) 0.056(2) Uani 1 1 d . U . . .
C90 C 0.3308(7) 0.9312(7) 0.3325(2) 0.066(3) Uani 1 1 d . U . . .
H90 H 0.305829 0.946594 0.351813 0.079 Uiso 1 1 calc R U . . .
C91 C 0.3970(7) 0.9875(7) 0.3195(2) 0.061(2) Uani 1 1 d . U . . .
C92 C 0.4287(6) 0.9652(6) 0.2908(2) 0.053(2) Uani 1 1 d . U . . .
H92 H 0.471823 1.003319 0.281191 0.064 Uiso 1 1 calc R U . . .
C93 C 0.3992(6) 0.8885(6) 0.27548(19) 0.0465(18) Uani 1 1 d . U . . .
C94 C 0.2287(8) 0.7967(8) 0.3328(3) 0.079(3) Uani 1 1 d . U . . .
H94A H 0.170785 0.787613 0.317863 0.118 Uiso 1 1 calc R U . . .
H94B H 0.208685 0.824398 0.351871 0.118 Uiso 1 1 calc R U . . .
H94C H 0.259563 0.740476 0.338253 0.118 Uiso 1 1 calc R U . . .
C95 C 0.4316(9) 1.0700(8) 0.3363(3) 0.081(3) Uani 1 1 d . U . . .
H95A H 0.487852 1.093795 0.326394 0.121 Uiso 1 1 calc R U . . .
H95B H 0.451451 1.057029 0.358409 0.121 Uiso 1 1 calc R U . . .
H95C H 0.378078 1.112614 0.334882 0.121 Uiso 1 1 calc R U . . .
C96 C 0.4386(7) 0.8661(7) 0.2444(2) 0.062(2) Uani 1 1 d . U . . .
H96A H 0.384554 0.845750 0.229560 0.092 Uiso 1 1 calc R U . . .
H96B H 0.488221 0.820168 0.247741 0.092 Uiso 1 1 calc R U . . .
H96C H 0.468513 0.917854 0.235902 0.092 Uiso 1 1 calc R U . . .
C97A C 0.079(5) 0.331(3) 0.3922(12) 0.129(13) Uani 0.60(2) 1 d D U P B 1
H97A H 0.085197 0.393800 0.396331 0.194 Uiso 0.60(2) 1 calc R U P B 1
H97B H 0.009871 0.314607 0.390204 0.194 Uiso 0.60(2) 1 calc R U P B 1
H97C H 0.114397 0.299027 0.409532 0.194 Uiso 0.60(2) 1 calc R U P B 1
C98A C 0.125(2) 0.3098(15) 0.3612(7) 0.102(7) Uani 0.60(2) 1 d D U P B 1
H98A H 0.090228 0.341694 0.343391 0.122 Uiso 0.60(2) 1 calc R U P B 1
H98B H 0.195335 0.326027 0.362826 0.122 Uiso 0.60(2) 1 calc R U P B 1
O1A O 0.1135(13) 0.2188(12) 0.3570(4) 0.076(5) Uani 0.60(2) 1 d D U P B 1
C99A C 0.147(4) 0.204(2) 0.3286(9) 0.106(8) Uani 0.60(2) 1 d D U P B 1
H99A H 0.216017 0.224496 0.327848 0.127 Uiso 0.60(2) 1 calc R U P B 1
H99B H 0.104707 0.230549 0.311184 0.127 Uiso 0.60(2) 1 calc R U P B 1
C100 C 0.1384(17) 0.089(2) 0.3292(4) 0.109(10) Uani 0.60(2) 1 d D U P B 1
H10A H 0.160667 0.064872 0.309752 0.164 Uiso 0.60(2) 1 calc R U P B 1
H10B H 0.179777 0.065706 0.347276 0.164 Uiso 0.60(2) 1 calc R U P B 1
H10C H 0.069892 0.071682 0.330825 0.164 Uiso 0.60(2) 1 calc R U P B 1
C97B C 0.056(3) 0.296(3) 0.4187(9) 0.142(18) Uani 0.40(2) 1 d D U P B 2
H97D H 0.049346 0.346728 0.432428 0.212 Uiso 0.40(2) 1 calc R U P B 2
H97E H -0.008209 0.268370 0.414263 0.212 Uiso 0.40(2) 1 calc R U P B 2
H97F H 0.102464 0.254813 0.429265 0.212 Uiso 0.40(2) 1 calc R U P B 2
C98B C 0.095(7) 0.327(3) 0.3876(15) 0.110(12) Uani 0.40(2) 1 d D U P B 2
H98C H 0.048521 0.368234 0.376397 0.132 Uiso 0.40(2) 1 calc R U P B 2
H98D H 0.159936 0.354586 0.391499 0.132 Uiso 0.40(2) 1 calc R U P B 2
O1B O 0.101(3) 0.2491(18) 0.3699(8) 0.100(8) Uani 0.40(2) 1 d D U P B 2
C99B C 0.136(4) 0.276(2) 0.3428(9) 0.116(10) Uani 0.40(2) 1 d D U P B 2
H99C H 0.198623 0.308248 0.346566 0.139 Uiso 0.40(2) 1 calc R U P B 2
H99D H 0.087213 0.311805 0.329879 0.139 Uiso 0.40(2) 1 calc R U P B 2
C200 C 0.152(7) 0.171(4) 0.3262(13) 0.106(8) Uani 0.40(2) 1 d D U P B 2
H20A H 0.177469 0.177364 0.305651 0.159 Uiso 0.40(2) 1 calc R U P B 2
H20B H 0.198405 0.137350 0.340197 0.159 Uiso 0.40(2) 1 calc R U P B 2
H20C H 0.088410 0.140862 0.323722 0.159 Uiso 0.40(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.184(6) . ?
Sn1 P4 2.541(3) . ?
Sn1 P3 2.590(2) . ?
Sn1 Sn4 2.7384(11) . ?
Sn1 Sn4A 3.0611(13) . ?
Sn2 C49B 2.180(18) . ?
Sn2 C49A 2.222(16) . ?
Sn2 P2 2.578(2) . ?
Sn2 P4 2.581(2) . ?
Sn2 Sn4 2.8274(11) . ?
Sn2 Sn4A 3.0443(13) . ?
Sn2 Sn3A 3.2156(11) . ?
P1 C73 1.881(8) . ?
P1 P2 2.192(3) . ?
P1 P3 2.214(3) . ?
P2 P3 2.169(3) . ?
P4 Sn3A 2.261(4) . ?
P4 Sn3 2.785(3) . ?
Sn3 C25 2.204(7) . ?
Sn3 Sn4 2.9901(17) . ?
Sn3A C25 2.244(7) . ?
Sn3A Sn4A 2.8780(19) . ?
C1 C2 1.413(9) . ?
C1 C6 1.416(10) . ?
C2 C3 1.396(11) . ?
C2 C7 1.501(11) . ?
C3 C4 1.386(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C16 1.492(10) . ?
C7 C12 1.388(12) . ?
C7 C8 1.399(11) . ?
C8 C9 1.395(12) . ?
C8 C13 1.504(12) . ?
C9 C10 1.366(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(15) . ?
C10 C14 1.503(14) . ?
C11 C12 1.391(14) . ?
C11 H11 0.9500 . ?
C12 C15 1.499(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.385(11) . ?
C16 C21 1.400(11) . ?
C17 C18 1.394(11) . ?
C17 C22 1.520(13) . ?
C18 C19 1.375(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(12) . ?
C19 C23 1.518(11) . ?
C20 C21 1.376(11) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.419(10) . ?
C25 C30 1.422(10) . ?
C26 C27 1.388(11) . ?
C26 C31 1.503(12) . ?
C27 C28 1.377(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(10) . ?
C29 H29 0.9500 . ?
C30 C40 1.505(10) . ?
C31 C36 1.390(12) . ?
C31 C32 1.404(13) . ?
C32 C33 1.391(13) . ?
C32 C37 1.513(13) . ?
C33 C34 1.372(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(16) . ?
C34 C38 1.517(15) . ?
C35 C36 1.367(14) . ?
C35 H35 0.9500 . ?
C36 C39 1.499(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.391(10) . ?
C40 C41 1.410(10) . ?
C41 C42 1.380(11) . ?
C41 C46 1.508(11) . ?
C42 C43 1.399(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(11) . ?
C43 C47 1.503(11) . ?
C44 C45 1.400(11) . ?
C44 H44 0.9500 . ?
C45 C48 1.500(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49A C50A 1.374(18) . ?
C49A C54A 1.414(18) . ?
C50A C51A 1.409(15) . ?
C50A C55A 1.53(2) . ?
C51A C52A 1.38(2) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.37(2) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.391(17) . ?
C53A H53A 0.9500 . ?
C54A C64A 1.50(2) . ?
C55A C56A 1.392(16) . ?
C55A C60A 1.40(2) . ?
C56A C57A 1.40(2) . ?
C56A C61A 1.52(2) . ?
C57A C58A 1.36(2) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.412(17) . ?
C58A C62A 1.53(2) . ?
C59A C60A 1.37(2) . ?
C59A H59A 0.9500 . ?
C60A C63A 1.525(16) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A C65A 1.38(2) . ?
C64A C69A 1.414(19) . ?
C65A C66A 1.39(2) . ?
C65A C70A 1.523(19) . ?
C66A C67A 1.39(2) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.35(3) . ?
C67A C71A 1.54(2) . ?
C68A C69A 1.38(2) . ?
C68A H68A 0.9500 . ?
C69A C72A 1.50(2) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C49B C50B 1.373(18) . ?
C49B C54B 1.415(18) . ?
C50B C51B 1.408(15) . ?
C50B C55B 1.53(2) . ?
C51B C52B 1.38(2) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.37(2) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.390(18) . ?
C53B H53B 0.9500 . ?
C54B C64B 1.50(2) . ?
C55B C56B 1.390(16) . ?
C55B C60B 1.40(2) . ?
C56B C57B 1.40(2) . ?
C56B C61B 1.52(2) . ?
C57B C58B 1.36(2) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.413(17) . ?
C58B C62B 1.53(2) . ?
C59B C60B 1.37(2) . ?
C59B H59B 0.9500 . ?
C60B C63B 1.523(16) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B C65B 1.38(2) . ?
C64B C69B 1.415(19) . ?
C65B C66B 1.39(2) . ?
C65B C70B 1.523(19) . ?
C66B C67B 1.39(2) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.35(3) . ?
C67B C71B 1.54(2) . ?
C68B C69B 1.38(2) . ?
C68B H68B 0.9500 . ?
C69B C72B 1.50(2) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C74 1.399(11) . ?
C73 C78 1.417(11) . ?
C74 C75 1.402(10) . ?
C74 C79 1.488(12) . ?
C75 C76 1.374(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(11) . ?
C77 H77 0.9500 . ?
C78 C88 1.504(12) . ?
C79 C84 1.392(12) . ?
C79 C80 1.404(12) . ?
C80 C81 1.391(13) . ?
C80 C85 1.506(13) . ?
C81 C82 1.361(15) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(15) . ?
C82 C86 1.506(14) . ?
C83 C84 1.393(14) . ?
C83 H83 0.9500 . ?
C84 C87 1.532(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.388(13) . ?
C88 C89 1.392(12) . ?
C89 C90 1.379(14) . ?
C89 C94 1.506(14) . ?
C90 C91 1.402(15) . ?
C90 H90 0.9500 . ?
C91 C92 1.382(13) . ?
C91 C95 1.511(14) . ?
C92 C93 1.390(12) . ?
C92 H92 0.9500 . ?
C93 C96 1.516(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97A C98A 1.54(6) . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C98A O1A 1.42(3) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
O1A C99A 1.36(4) . ?
C99A C100 1.78(5) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C97B C98B 1.55(6) . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C98B O1B 1.42(3) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
O1B C99B 1.35(4) . ?
C99B C200 1.79(5) . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?

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
C1 Sn1 P4 117.5(2) . . ?
C1 Sn1 P3 110.8(2) . . ?
P4 Sn1 P3 105.07(8) . . ?
C1 Sn1 Sn4 126.50(19) . . ?
P4 Sn1 Sn4 73.93(8) . . ?
P3 Sn1 Sn4 115.84(5) . . ?
C1 Sn1 Sn4A 128.14(19) . . ?
P4 Sn1 Sn4A 85.26(8) . . ?
P3 Sn1 Sn4A 106.05(5) . . ?
C49B Sn2 P2 105.1(10) . . ?
C49A Sn2 P2 111.1(9) . . ?
C49B Sn2 P4 106.2(11) . . ?
C49A Sn2 P4 111.5(9) . . ?
P2 Sn2 P4 105.32(8) . . ?
C49A Sn2 Sn4 138.4(7) . . ?
P2 Sn2 Sn4 107.33(5) . . ?
P4 Sn2 Sn4 71.82(9) . . ?
C49B Sn2 Sn4A 149.5(5) . . ?
P2 Sn2 Sn4A 98.92(5) . . ?
P4 Sn2 Sn4A 84.93(9) . . ?
C49B Sn2 Sn3A 114.5(12) . . ?
P2 Sn2 Sn3A 134.85(5) . . ?
P4 Sn2 Sn3A 44.26(8) . . ?
Sn4A Sn2 Sn3A 54.66(4) . . ?
C73 P1 P2 102.9(3) . . ?
C73 P1 P3 112.6(3) . . ?
P2 P1 P3 58.96(9) . . ?
P3 P2 P1 61.02(9) . . ?
P3 P2 Sn2 107.05(9) . . ?
P1 P2 Sn2 99.78(9) . . ?
P2 P3 P1 60.02(9) . . ?
P2 P3 Sn1 100.22(9) . . ?
P1 P3 Sn1 88.02(8) . . ?
Sn3A P4 Sn1 89.04(13) . . ?
Sn3A P4 Sn2 82.93(10) . . ?
Sn1 P4 Sn2 83.61(8) . . ?
Sn1 P4 Sn3 85.41(10) . . ?
Sn2 P4 Sn3 110.45(13) . . ?
C25 Sn3 P4 105.3(2) . . ?
C25 Sn3 Sn4 104.95(19) . . ?
P4 Sn3 Sn4 66.67(7) . . ?
Sn1 Sn4 Sn2 75.67(3) . . ?
Sn1 Sn4 Sn3 78.15(4) . . ?
Sn2 Sn4 Sn3 98.53(4) . . ?
C25 Sn3A P4 124.2(2) . . ?
C25 Sn3A Sn4A 138.95(19) . . ?
P4 Sn3A Sn4A 95.05(8) . . ?
C25 Sn3A Sn2 133.43(19) . . ?
P4 Sn3A Sn2 52.81(6) . . ?
Sn4A Sn3A Sn2 59.64(3) . . ?
Sn3A Sn4A Sn2 65.70(4) . . ?
Sn3A Sn4A Sn1 69.13(4) . . ?
Sn2 Sn4A Sn1 68.01(3) . . ?
C2 C1 C6 117.9(6) . . ?
C2 C1 Sn1 122.9(5) . . ?
C6 C1 Sn1 119.0(5) . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 C7 117.7(7) . . ?
C1 C2 C7 122.6(7) . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.7(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.7(7) . . ?
C5 C6 C16 119.7(7) . . ?
C1 C6 C16 119.6(6) . . ?
C12 C7 C8 121.0(8) . . ?
C12 C7 C2 119.8(8) . . ?
C8 C7 C2 119.1(8) . . ?
C9 C8 C7 117.5(8) . . ?
C9 C8 C13 120.9(8) . . ?
C7 C8 C13 121.5(8) . . ?
C10 C9 C8 123.9(9) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C9 C10 C11 116.5(9) . . ?
C9 C10 C14 123.2(11) . . ?
C11 C10 C14 120.0(11) . . ?
C10 C11 C12 123.0(9) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C7 C12 C11 118.1(8) . . ?
C7 C12 C15 122.0(9) . . ?
C11 C12 C15 119.8(9) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.2(7) . . ?
C17 C16 C6 122.0(7) . . ?
C21 C16 C6 119.8(7) . . ?
C16 C17 C18 120.4(8) . . ?
C16 C17 C22 120.4(8) . . ?
C18 C17 C22 119.2(8) . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 118.2(8) . . ?
C18 C19 C23 122.0(9) . . ?
C20 C19 C23 119.8(9) . . ?
C21 C20 C19 121.5(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 120.4(8) . . ?
C20 C21 C24 119.0(8) . . ?
C16 C21 C24 120.5(7) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.3(7) . . ?
C26 C25 Sn3 123.8(6) . . ?
C30 C25 Sn3 115.7(5) . . ?
C26 C25 Sn3A 122.0(6) . . ?
C30 C25 Sn3A 115.6(5) . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 C31 116.2(7) . . ?
C25 C26 C31 124.1(7) . . ?
C28 C27 C26 121.5(8) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.6(8) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.6(7) . . ?
C29 C30 C40 117.3(7) . . ?
C25 C30 C40 122.7(6) . . ?
C36 C31 C32 118.8(8) . . ?
C36 C31 C26 121.5(8) . . ?
C32 C31 C26 119.0(8) . . ?
C33 C32 C31 118.7(9) . . ?
C33 C32 C37 119.0(9) . . ?
C31 C32 C37 122.2(8) . . ?
C34 C33 C32 122.5(10) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.5(10) . . ?
C33 C34 C38 121.8(12) . . ?
C35 C34 C38 120.7(11) . . ?
C36 C35 C34 122.1(10) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 120.3(10) . . ?
C35 C36 C39 117.6(9) . . ?
C31 C36 C39 122.0(9) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.7(7) . . ?
C45 C40 C30 122.3(6) . . ?
C41 C40 C30 118.4(7) . . ?
C42 C41 C40 120.4(7) . . ?
C42 C41 C46 118.8(7) . . ?
C40 C41 C46 120.8(7) . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 118.0(7) . . ?
C44 C43 C47 121.5(8) . . ?
C42 C43 C47 120.5(7) . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C44 119.6(7) . . ?
C40 C45 C48 120.6(7) . . ?
C44 C45 C48 119.8(7) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50A C49A C54A 117.9(12) . . ?
C50A C49A Sn2 124.4(12) . . ?
C54A C49A Sn2 117.3(11) . . ?
C49A C50A C51A 121.1(17) . . ?
C49A C50A C55A 125.2(11) . . ?
C51A C50A C55A 113.0(14) . . ?
C52A C51A C50A 119.5(17) . . ?
C52A C51A H51A 120.3 . . ?
C50A C51A H51A 120.3 . . ?
C53A C52A C51A 120.3(14) . . ?
C53A C52A H52A 119.8 . . ?
C51A C52A H52A 119.8 . . ?
C52A C53A C54A 120.3(17) . . ?
C52A C53A H53A 119.9 . . ?
C54A C53A H53A 119.9 . . ?
C53A C54A C49A 120.4(17) . . ?
C53A C54A C64A 116.8(16) . . ?
C49A C54A C64A 122.8(12) . . ?
C56A C55A C60A 119.9(15) . . ?
C56A C55A C50A 117.8(16) . . ?
C60A C55A C50A 121.1(12) . . ?
C55A C56A C57A 118.9(18) . . ?
C55A C56A C61A 120.7(17) . . ?
C57A C56A C61A 119.9(14) . . ?
C58A C57A C56A 121.8(13) . . ?
C58A C57A H57A 119.1 . . ?
C56A C57A H57A 119.1 . . ?
C57A C58A C59A 118.6(17) . . ?
C57A C58A C62A 121.9(15) . . ?
C59A C58A C62A 119.4(19) . . ?
C60A C59A C58A 120.9(19) . . ?
C60A C59A H59A 119.5 . . ?
C58A C59A H59A 119.5 . . ?
C59A C60A C55A 119.7(13) . . ?
C59A C60A C63A 119.2(18) . . ?
C55A C60A C63A 121.1(15) . . ?
C56A C61A H61A 109.5 . . ?
C56A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C56A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C58A C62A H62A 109.5 . . ?
C58A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C58A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60A C63A H63A 109.5 . . ?
C60A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C60A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C65A C64A C69A 117.9(19) . . ?
C65A C64A C54A 123.5(14) . . ?
C69A C64A C54A 118.3(19) . . ?
C64A C65A C66A 121.4(15) . . ?
C64A C65A C70A 121.5(16) . . ?
C66A C65A C70A 117.1(17) . . ?
C67A C66A C65A 119.6(19) . . ?
C67A C66A H66A 120.2 . . ?
C65A C66A H66A 120.2 . . ?
C68A C67A C66A 119.1(19) . . ?
C68A C67A C71A 122.9(18) . . ?
C66A C67A C71A 118(2) . . ?
C67A C68A C69A 122.5(17) . . ?
C67A C68A H68A 118.8 . . ?
C69A C68A H68A 118.8 . . ?
C68A C69A C64A 119(2) . . ?
C68A C69A C72A 119.2(16) . . ?
C64A C69A C72A 121.4(19) . . ?
C65A C70A H70A 109.5 . . ?
C65A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C65A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67A C71A H71A 109.5 . . ?
C67A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C67A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C50B C49B C54B 117.5(12) . . ?
C50B C49B Sn2 120.9(12) . . ?
C54B C49B Sn2 121.4(12) . . ?
C49B C50B C51B 121.7(17) . . ?
C49B C50B C55B 124.6(12) . . ?
C51B C50B C55B 113.7(15) . . ?
C52B C51B C50B 118.8(18) . . ?
C52B C51B H51B 120.6 . . ?
C50B C51B H51B 120.6 . . ?
C53B C52B C51B 120.4(14) . . ?
C53B C52B H52B 119.8 . . ?
C51B C52B H52B 119.8 . . ?
C52B C53B C54B 120.6(18) . . ?
C52B C53B H53B 119.7 . . ?
C54B C53B H53B 119.7 . . ?
C53B C54B C49B 120.0(17) . . ?
C53B C54B C64B 117.7(16) . . ?
C49B C54B C64B 122.3(12) . . ?
C56B C55B C60B 120.1(16) . . ?
C56B C55B C50B 118.5(17) . . ?
C60B C55B C50B 121.4(12) . . ?
C55B C56B C57B 118.6(18) . . ?
C55B C56B C61B 120.8(18) . . ?
C57B C56B C61B 120.3(14) . . ?
C58B C57B C56B 122.1(14) . . ?
C58B C57B H57B 119.0 . . ?
C56B C57B H57B 119.0 . . ?
C57B C58B C59B 118.5(17) . . ?
C57B C58B C62B 122.1(15) . . ?
C59B C58B C62B 119(2) . . ?
C60B C59B C58B 120.9(19) . . ?
C60B C59B H59B 119.6 . . ?
C58B C59B H59B 119.6 . . ?
C59B C60B C55B 119.7(13) . . ?
C59B C60B C63B 119.4(18) . . ?
C55B C60B C63B 120.9(15) . . ?
C56B C61B H61D 109.5 . . ?
C56B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C56B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C58B C62B H62D 109.5 . . ?
C58B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C58B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60B C63B H63D 109.5 . . ?
C60B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C60B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C65B C64B C69B 118.3(19) . . ?
C65B C64B C54B 123.5(15) . . ?
C69B C64B C54B 117.9(19) . . ?
C64B C65B C66B 120.9(15) . . ?
C64B C65B C70B 121.7(17) . . ?
C66B C65B C70B 117.4(18) . . ?
C67B C66B C65B 120.0(19) . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C68B C67B C66B 119.1(19) . . ?
C68B C67B C71B 122.3(18) . . ?
C66B C67B C71B 118(2) . . ?
C67B C68B C69B 122.3(17) . . ?
C67B C68B H68B 118.9 . . ?
C69B C68B H68B 118.9 . . ?
C68B C69B C64B 119(2) . . ?
C68B C69B C72B 119.8(17) . . ?
C64B C69B C72B 121(2) . . ?
C65B C70B H70D 109.5 . . ?
C65B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C65B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C67B C71B H71D 109.5 . . ?
C67B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C67B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69B C72B H72D 109.5 . . ?
C69B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C69B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C74 C73 C78 118.9(7) . . ?
C74 C73 P1 129.6(6) . . ?
C78 C73 P1 111.5(6) . . ?
C73 C74 C75 118.8(8) . . ?
C73 C74 C79 124.5(7) . . ?
C75 C74 C79 116.7(7) . . ?
C76 C75 C74 121.8(9) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C77 119.9(8) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C78 119.7(8) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C77 C78 C73 120.8(8) . . ?
C77 C78 C88 118.9(8) . . ?
C73 C78 C88 120.3(7) . . ?
C84 C79 C80 119.5(8) . . ?
C84 C79 C74 120.1(8) . . ?
C80 C79 C74 120.2(8) . . ?
C81 C80 C79 119.5(9) . . ?
C81 C80 C85 120.0(8) . . ?
C79 C80 C85 120.5(8) . . ?
C82 C81 C80 121.9(9) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C83 118.3(9) . . ?
C81 C82 C86 122.0(11) . . ?
C83 C82 C86 119.7(11) . . ?
C82 C83 C84 122.0(10) . . ?
C82 C83 H83 119.0 . . ?
C84 C83 H83 119.0 . . ?
C79 C84 C83 118.8(9) . . ?
C79 C84 C87 120.0(9) . . ?
C83 C84 C87 121.1(9) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 120.7(9) . . ?
C93 C88 C78 120.5(7) . . ?
C89 C88 C78 118.7(8) . . ?
C90 C89 C88 118.9(9) . . ?
C90 C89 C94 119.8(9) . . ?
C88 C89 C94 121.2(9) . . ?
C89 C90 C91 121.9(9) . . ?
C89 C90 H90 119.1 . . ?
C91 C90 H90 119.1 . . ?
C92 C91 C90 117.6(9) . . ?
C92 C91 C95 121.3(10) . . ?
C90 C91 C95 121.0(9) . . ?
C91 C92 C93 121.9(9) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C88 C93 C92 119.0(8) . . ?
C88 C93 C96 121.4(8) . . ?
C92 C93 C96 119.6(9) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98A C97A H97A 109.5 . . ?
C98A C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
C98A C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
O1A C98A C97A 106(3) . . ?
O1A C98A H98A 110.6 . . ?
C97A C98A H98A 110.6 . . ?
O1A C98A H98B 110.6 . . ?
C97A C98A H98B 110.6 . . ?
H98A C98A H98B 108.7 . . ?
C99A O1A C98A 103.5(19) . . ?
O1A C99A C100 97(2) . . ?
O1A C99A H99A 112.3 . . ?
C100 C99A H99A 112.3 . . ?
O1A C99A H99B 112.3 . . ?
C100 C99A H99B 112.3 . . ?
H99A C99A H99B 109.9 . . ?
C99A C100 H10A 109.5 . . ?
C99A C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99A C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98B C97B H97D 109.5 . . ?
C98B C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C98B C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
O1B C98B C97B 104(3) . . ?
O1B C98B H98C 110.9 . . ?
C97B C98B H98C 110.9 . . ?
O1B C98B H98D 110.9 . . ?
C97B C98B H98D 110.9 . . ?
H98C C98B H98D 108.9 . . ?
C99B O1B C98B 104(2) . . ?
O1B C99B C200 97(3) . . ?
O1B C99B H99C 112.3 . . ?
C200 C99B H99C 112.3 . . ?
O1B C99B H99D 112.3 . . ?
C200 C99B H99D 112.3 . . ?
H99C C99B H99D 109.9 . . ?
C99B C200 H20A 109.5 . . ?
C99B C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C99B C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?

_refine_diff_density_max         1.783
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.123

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH425C_10
_database_code_depnum_ccdc_archive 'CCDC 1840067'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Na[P5Sn4(Ter)4(CO)]*1.5tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C97 H100 Na O P5 Sn4, 1.5 (C7 H8)'
_chemical_formula_sum            'C107.50 H112 Na O P5 Sn4'
_chemical_formula_weight         2072.56

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'
P P 0.2955 0.4335 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   14.5008(4)
_cell_length_b                   15.6338(4)
_cell_length_c                   23.2169(6)
_cell_angle_alpha                89.608(2)
_cell_angle_beta                 87.993(2)
_cell_angle_gamma                63.640(3)
_cell_volume                     4712.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18249
_cell_measurement_theta_min      4.8900
_cell_measurement_theta_max      76.2410

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    9.547
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            50400
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.670
_diffrn_reflns_theta_max         76.310
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19413
_reflns_number_gt                16583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    .
_computing_publication_material  .

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+39.6420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19413
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.76067(3) 0.36531(3) 0.32845(2) 0.02086(10) Uani 1 1 d . . . . .
Sn2 Sn 0.85828(3) 0.38412(3) 0.19042(2) 0.01966(10) Uani 1 1 d . . . . .
Sn3 Sn 0.59802(3) 0.45989(3) 0.19992(2) 0.02660(11) Uani 1 1 d . . . . .
Sn4 Sn 0.96894(3) 0.17124(3) 0.24980(2) 0.02858(11) Uani 1 1 d . . . . .
P1 P 0.93052(12) 0.35182(11) 0.28993(6) 0.0212(3) Uani 1 1 d . . . . .
P2 P 0.74650(13) 0.29370(12) 0.18403(7) 0.0275(3) Uani 1 1 d . . . . .
P3 P 0.76379(14) 0.22855(12) 0.27011(7) 0.0287(3) Uani 1 1 d . . . . .
P4 P 0.61341(13) 0.52079(12) 0.29604(8) 0.0291(3) Uani 1 1 d . . . . .
P5 P 0.70231(14) 0.55158(13) 0.17648(8) 0.0329(4) Uani 1 1 d . . . . .
Na1 Na 0.9019(2) 0.5416(2) 0.30169(13) 0.0386(6) Uani 1 1 d . . . . .
O1 O 0.7393(4) 0.6054(4) 0.2794(3) 0.0428(13) Uani 1 1 d . . . . .
C01 C 0.4400(5) 0.5236(5) 0.1748(3) 0.0255(12) Uani 1 1 d . . . . .
C1 C 0.6955(6) 0.5663(5) 0.2579(3) 0.0310(14) Uani 1 1 d . . . . .
C2 C 0.3950(5) 0.4648(5) 0.1570(3) 0.0277(13) Uani 1 1 d . . . . .
C3 C 0.2926(6) 0.5049(6) 0.1425(3) 0.0368(16) Uani 1 1 d . . . . .
H3 H 0.2634 0.4650 0.1298 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2319(6) 0.6033(6) 0.1464(4) 0.0450(19) Uani 1 1 d . . . . .
H4 H 0.1618 0.6304 0.1363 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2747(6) 0.6609(6) 0.1651(4) 0.0431(18) Uani 1 1 d . . . . .
H5 H 0.2328 0.7278 0.1683 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3779(5) 0.6231(5) 0.1793(3) 0.0308(14) Uani 1 1 d . . . . .
C7 C 0.4549(5) 0.3595(5) 0.1573(3) 0.0281(13) Uani 1 1 d . . . . .
C8 C 0.4624(6) 0.3108(5) 0.2082(3) 0.0350(15) Uani 1 1 d . . . . .
C9 C 0.5195(7) 0.2113(6) 0.2078(4) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.5277 0.1779 0.2431 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5636(7) 0.1608(6) 0.1584(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.5513(9) 0.2104(7) 0.1081(5) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.5803 0.1756 0.0733 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4990(7) 0.3082(6) 0.1056(4) 0.0457(19) Uani 1 1 d . . . . .
C13 C 0.4144(10) 0.3635(8) 0.2631(4) 0.066(3) Uani 1 1 d . . . . .
H13A H 0.3532 0.4225 0.2546 0.099 Uiso 1 1 calc R U . . .
H13B H 0.4640 0.3791 0.2825 0.099 Uiso 1 1 calc R U . . .
H13C H 0.3946 0.3234 0.2883 0.099 Uiso 1 1 calc R U . . .
C14 C 0.6232(11) 0.0534(8) 0.1590(8) 0.098(5) Uani 1 1 d . . . . .
H14A H 0.5850 0.0251 0.1389 0.147 Uiso 1 1 calc R U . . .
H14B H 0.6326 0.0314 0.1989 0.147 Uiso 1 1 calc R U . . .
H14C H 0.6906 0.0341 0.1396 0.147 Uiso 1 1 calc R U . . .
C15 C 0.4861(12) 0.3610(9) 0.0497(4) 0.092(5) Uani 1 1 d . . . . .
H15A H 0.5204 0.3151 0.0182 0.138 Uiso 1 1 calc R U . . .
H15B H 0.5171 0.4052 0.0522 0.138 Uiso 1 1 calc R U . . .
H15C H 0.4127 0.3969 0.0422 0.138 Uiso 1 1 calc R U . . .
C16 C 0.4176(5) 0.6896(5) 0.2018(3) 0.0309(14) Uani 1 1 d . . . . .
C17 C 0.4655(6) 0.7280(5) 0.1634(3) 0.0325(15) Uani 1 1 d . . . . .
C18 C 0.5024(7) 0.7901(5) 0.1847(4) 0.0405(17) Uani 1 1 d . . . . .
H18 H 0.5358 0.8158 0.1589 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4912(7) 0.8149(6) 0.2427(4) 0.0410(17) Uani 1 1 d . . . . .
C20 C 0.4392(6) 0.7793(6) 0.2787(3) 0.0392(17) Uani 1 1 d . . . . .
H20 H 0.4282 0.7983 0.3181 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4023(5) 0.7169(5) 0.2595(3) 0.0318(14) Uani 1 1 d . . . . .
C22 C 0.4779(8) 0.7038(6) 0.0996(3) 0.0459(19) Uani 1 1 d . . . . .
H22A H 0.4120 0.7116 0.0852 0.069 Uiso 1 1 calc R U . . .
H22B H 0.5298 0.6376 0.0936 0.069 Uiso 1 1 calc R U . . .
H22C H 0.5000 0.7467 0.0788 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5359(9) 0.8780(8) 0.2651(5) 0.062(3) Uani 1 1 d . . . . .
H23A H 0.5532 0.9094 0.2327 0.093 Uiso 1 1 calc R U . . .
H23B H 0.5982 0.8393 0.2860 0.093 Uiso 1 1 calc R U . . .
H23C H 0.4853 0.9265 0.2912 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3460(6) 0.6811(6) 0.3010(4) 0.0405(17) Uani 1 1 d . . . . .
H24A H 0.2764 0.6993 0.2876 0.061 Uiso 1 1 calc R U . . .
H24B H 0.3416 0.7091 0.3392 0.061 Uiso 1 1 calc R U . . .
H24C H 0.3832 0.6114 0.3032 0.061 Uiso 1 1 calc R U . . .
C25 C 0.9642(4) 0.3893(4) 0.1226(2) 0.0176(11) Uani 1 1 d . . . . .
C26 C 1.0183(5) 0.4443(4) 0.1287(3) 0.0212(11) Uani 1 1 d . . . . .
C27 C 1.0776(5) 0.4524(5) 0.0820(3) 0.0260(13) Uani 1 1 d . . . . .
H27 H 1.1123 0.4912 0.0859 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0868(5) 0.4052(5) 0.0304(3) 0.0288(14) Uani 1 1 d . . . . .
H28 H 1.1278 0.4111 -0.0007 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0359(5) 0.3496(5) 0.0245(3) 0.0271(13) Uani 1 1 d . . . . .
H29 H 1.0431 0.3163 -0.0107 0.032 Uiso 1 1 calc R U . . .
C30 C 0.9735(5) 0.3414(4) 0.0700(2) 0.0205(11) Uani 1 1 d . . . . .
C31 C 1.0236(5) 0.4934(4) 0.1829(3) 0.0228(12) Uani 1 1 d . . . . .
C32 C 1.0974(5) 0.4412(5) 0.2229(3) 0.0263(13) Uani 1 1 d . . . . .
C33 C 1.1135(6) 0.4888(6) 0.2693(3) 0.0344(15) Uani 1 1 d . . . . .
H33 H 1.1621 0.4525 0.2970 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0617(7) 0.5858(6) 0.2763(3) 0.0406(19) Uani 1 1 d . . . . .
C35 C 0.9877(7) 0.6370(5) 0.2368(3) 0.0383(17) Uani 1 1 d . . . . .
H35 H 0.9548 0.7083 0.2388 0.046 Uiso 1 1 calc R U . . .
C36 C 0.9669(6) 0.5927(5) 0.1901(3) 0.0307(14) Uani 1 1 d . . . . .
C37 C 1.1630(6) 0.3356(6) 0.2151(3) 0.0365(16) Uani 1 1 d . . . . .
H37A H 1.2172 0.3243 0.1856 0.055 Uiso 1 1 calc R U . . .
H37B H 1.1200 0.3056 0.2030 0.055 Uiso 1 1 calc R U . . .
H37C H 1.1943 0.3080 0.2516 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0885(8) 0.6355(8) 0.3236(4) 0.059(3) Uani 1 1 d . . . . .
H38A H 1.1513 0.6410 0.3123 0.088 Uiso 1 1 calc R U . . .
H38B H 1.0997 0.5984 0.3591 0.088 Uiso 1 1 calc R U . . .
H38C H 1.0318 0.6993 0.3302 0.088 Uiso 1 1 calc R U . . .
C39 C 0.8890(7) 0.6521(6) 0.1472(4) 0.0431(18) Uani 1 1 d . . . . .
H39A H 0.9236 0.6479 0.1096 0.065 Uiso 1 1 calc R U . . .
H39B H 0.8553 0.7188 0.1604 0.065 Uiso 1 1 calc R U . . .
H39C H 0.8372 0.6283 0.1438 0.065 Uiso 1 1 calc R U . . .
C40 C 0.9206(5) 0.2808(4) 0.0588(2) 0.0226(12) Uani 1 1 d . . . . .
C41 C 0.9741(5) 0.1814(5) 0.0676(3) 0.0257(13) Uani 1 1 d . . . . .
C42 C 0.9270(6) 0.1243(5) 0.0532(3) 0.0325(15) Uani 1 1 d . . . . .
H42 H 0.9609 0.0580 0.0612 0.039 Uiso 1 1 calc R U . . .
C43 C 0.8327(6) 0.1606(6) 0.0275(3) 0.0367(16) Uani 1 1 d . . . . .
C44 C 0.7829(6) 0.2581(6) 0.0183(3) 0.0370(16) Uani 1 1 d . . . . .
H44 H 0.7178 0.2843 0.0010 0.044 Uiso 1 1 calc R U . . .
C45 C 0.8250(6) 0.3194(5) 0.0336(3) 0.0292(14) Uani 1 1 d . . . . .
C46 C 1.0798(6) 0.1374(5) 0.0902(3) 0.0342(15) Uani 1 1 d . . . . .
H46A H 1.1283 0.1412 0.0610 0.051 Uiso 1 1 calc R U . . .
H46B H 1.0998 0.0704 0.0995 0.051 Uiso 1 1 calc R U . . .
H46C H 1.0811 0.1718 0.1251 0.051 Uiso 1 1 calc R U . . .
C47 C 0.7871(8) 0.0956(7) 0.0103(5) 0.060(3) Uani 1 1 d . . . . .
H47A H 0.7348 0.1272 -0.0184 0.090 Uiso 1 1 calc R U . . .
H47B H 0.7553 0.0806 0.0443 0.090 Uiso 1 1 calc R U . . .
H47C H 0.8415 0.0365 -0.0063 0.090 Uiso 1 1 calc R U . . .
C48 C 0.7659(6) 0.4259(5) 0.0230(3) 0.0377(16) Uani 1 1 d . . . . .
H48A H 0.7872 0.4411 -0.0146 0.057 Uiso 1 1 calc R U . . .
H48B H 0.7806 0.4612 0.0532 0.057 Uiso 1 1 calc R U . . .
H48C H 0.6919 0.4442 0.0237 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7398(5) 0.3702(4) 0.4224(2) 0.0201(11) Uani 1 1 d . . . . .
C50 C 0.7523(5) 0.4392(4) 0.4554(3) 0.0231(12) Uani 1 1 d . . . . .
C51 C 0.7472(6) 0.4360(5) 0.5156(3) 0.0305(14) Uani 1 1 d . . . . .
H51 H 0.7569 0.4821 0.5377 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7281(6) 0.3664(5) 0.5431(3) 0.0320(15) Uani 1 1 d . . . . .
H52 H 0.7277 0.3630 0.5840 0.038 Uiso 1 1 calc R U . . .
C53 C 0.7097(5) 0.3020(5) 0.5110(3) 0.0267(13) Uani 1 1 d . . . . .
H53 H 0.6943 0.2557 0.5302 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7132(5) 0.3040(4) 0.4508(3) 0.0207(11) Uani 1 1 d . . . . .
C55 C 0.7621(5) 0.5249(4) 0.4314(3) 0.0231(12) Uani 1 1 d . . . . .
C56 C 0.8580(5) 0.5257(4) 0.4256(3) 0.0251(12) Uani 1 1 d . . . . .
C57 C 0.8639(5) 0.6102(5) 0.4100(3) 0.0290(14) Uani 1 1 d . . . . .
H57 H 0.9208 0.6196 0.4274 0.035 Uiso 1 1 calc R U . . .
C58 C 0.7761(6) 0.6935(5) 0.3986(3) 0.0315(14) Uani 1 1 d . . . . .
C59 C 0.6822(6) 0.6911(5) 0.4053(3) 0.0315(14) Uani 1 1 d . . . . .
H59 H 0.6214 0.7476 0.3982 0.038 Uiso 1 1 calc R U . . .
C60 C 0.6728(5) 0.6098(5) 0.4221(3) 0.0260(13) Uani 1 1 d . . . . .
C61 C 0.9554(5) 0.4386(5) 0.4387(3) 0.0305(14) Uani 1 1 d . . . . .
H61A H 0.9615 0.3852 0.4144 0.046 Uiso 1 1 calc R U . . .
H61B H 0.9535 0.4220 0.4793 0.046 Uiso 1 1 calc R U . . .
H61C H 1.0147 0.4517 0.4308 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7826(7) 0.7836(6) 0.3821(4) 0.047(2) Uani 1 1 d . . . . .
H62A H 0.7648 0.7979 0.3416 0.070 Uiso 1 1 calc R U . . .
H62B H 0.8529 0.7754 0.3871 0.070 Uiso 1 1 calc R U . . .
H62C H 0.7344 0.8364 0.4066 0.070 Uiso 1 1 calc R U . . .
C63 C 0.5657(6) 0.6177(5) 0.4346(3) 0.0354(15) Uani 1 1 d . . . . .
H63A H 0.5183 0.6599 0.4064 0.053 Uiso 1 1 calc R U . . .
H63B H 0.5419 0.6440 0.4735 0.053 Uiso 1 1 calc R U . . .
H63C H 0.5680 0.5542 0.4320 0.053 Uiso 1 1 calc R U . . .
C64 C 0.6774(5) 0.2399(4) 0.4214(2) 0.0193(11) Uani 1 1 d . . . . .
C65 C 0.5761(5) 0.2791(5) 0.4029(3) 0.0246(12) Uani 1 1 d . . . . .
C66 C 0.5377(5) 0.2176(5) 0.3822(3) 0.0270(13) Uani 1 1 d . . . . .
H66 H 0.4690 0.2443 0.3696 0.032 Uiso 1 1 calc R U . . .
C67 C 0.5957(5) 0.1200(5) 0.3795(3) 0.0244(12) Uani 1 1 d . . . . .
C68 C 0.6958(5) 0.0822(5) 0.3986(3) 0.0245(12) Uani 1 1 d . . . . .
H68 H 0.7364 0.0149 0.3977 0.029 Uiso 1 1 calc R U . . .
C69 C 0.7386(5) 0.1401(4) 0.4189(3) 0.0214(11) Uani 1 1 d . . . . .
C70 C 0.5078(5) 0.3855(5) 0.4059(3) 0.0287(13) Uani 1 1 d . . . . .
H70A H 0.5274 0.4168 0.3744 0.043 Uiso 1 1 calc R U . . .
H70B H 0.5159 0.4107 0.4430 0.043 Uiso 1 1 calc R U . . .
H70C H 0.4358 0.3979 0.4024 0.043 Uiso 1 1 calc R U . . .
C71 C 0.5539(6) 0.0550(5) 0.3565(3) 0.0336(15) Uani 1 1 d . . . . .
H71A H 0.4793 0.0909 0.3524 0.050 Uiso 1 1 calc R U . . .
H71B H 0.5682 0.0022 0.3832 0.050 Uiso 1 1 calc R U . . .
H71C H 0.5869 0.0295 0.3188 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8482(5) 0.0949(5) 0.4367(3) 0.0295(14) Uani 1 1 d . . . . .
H72A H 0.8754 0.0253 0.4350 0.044 Uiso 1 1 calc R U . . .
H72B H 0.8516 0.1149 0.4762 0.044 Uiso 1 1 calc R U . . .
H72C H 0.8894 0.1150 0.4106 0.044 Uiso 1 1 calc R U . . .
C73 C 1.0511(5) 0.0598(4) 0.3164(3) 0.0219(12) Uani 1 1 d . . . . .
C74 C 1.1059(5) 0.0605(4) 0.3657(3) 0.0256(13) Uani 1 1 d . . . . .
C75 C 1.1443(6) -0.0194(5) 0.4016(3) 0.0320(15) Uani 1 1 d . . . . .
H75 H 1.1794 -0.0176 0.4350 0.038 Uiso 1 1 calc R U . . .
C76 C 1.1328(7) -0.1009(5) 0.3902(3) 0.0368(16) Uani 1 1 d . . . . .
H76 H 1.1556 -0.1527 0.4164 0.044 Uiso 1 1 calc R U . . .
C77 C 1.0866(6) -0.1048(5) 0.3392(3) 0.0321(15) Uani 1 1 d . . . . .
H77 H 1.0806 -0.1611 0.3297 0.039 Uiso 1 1 calc R U . . .
C78 C 1.0493(5) -0.0276(4) 0.3022(3) 0.0243(12) Uani 1 1 d . . . . .
C79 C 1.1359(5) 0.1372(4) 0.3814(3) 0.0231(12) Uani 1 1 d . . . . .
C80 C 1.1072(5) 0.1849(5) 0.4345(3) 0.0263(13) Uani 1 1 d . . . . .
C81 C 1.1487(5) 0.2463(5) 0.4497(3) 0.0254(12) Uani 1 1 d . . . . .
H81 H 1.1307 0.2764 0.4866 0.030 Uiso 1 1 calc R U . . .
C82 C 1.2149(5) 0.2651(4) 0.4136(3) 0.0250(12) Uani 1 1 d . . . . .
C83 C 1.2435(5) 0.2175(5) 0.3614(3) 0.0279(13) Uani 1 1 d . . . . .
H83 H 1.2893 0.2293 0.3360 0.033 Uiso 1 1 calc R U . . .
C84 C 1.2075(5) 0.1529(5) 0.3446(3) 0.0277(13) Uani 1 1 d . . . . .
C85 C 1.0301(6) 0.1747(6) 0.4761(3) 0.0361(16) Uani 1 1 d . . . . .
H85A H 0.9602 0.2201 0.4661 0.054 Uiso 1 1 calc R U . . .
H85B H 1.0431 0.1879 0.5154 0.054 Uiso 1 1 calc R U . . .
H85C H 1.0371 0.1095 0.4738 0.054 Uiso 1 1 calc R U . . .
C86 C 1.2522(6) 0.3367(5) 0.4310(3) 0.0334(15) Uani 1 1 d . . . . .
H86A H 1.3265 0.3039 0.4367 0.050 Uiso 1 1 calc R U . . .
H86B H 1.2165 0.3686 0.4669 0.050 Uiso 1 1 calc R U . . .
H86C H 1.2379 0.3843 0.4006 0.050 Uiso 1 1 calc R U . . .
C87 C 1.2485(6) 0.0984(6) 0.2888(3) 0.0386(17) Uani 1 1 d . . . . .
H87A H 1.1991 0.1289 0.2586 0.058 Uiso 1 1 calc R U . . .
H87B H 1.2588 0.0325 0.2937 0.058 Uiso 1 1 calc R U . . .
H87C H 1.3144 0.0984 0.2778 0.058 Uiso 1 1 calc R U . . .
C88 C 1.0172(5) -0.0481(4) 0.2445(3) 0.0242(12) Uani 1 1 d . . . . .
C89 C 1.0867(5) -0.0701(4) 0.1966(3) 0.0227(12) Uani 1 1 d . . . . .
C90 C 1.0626(5) -0.1011(4) 0.1453(3) 0.0255(13) Uani 1 1 d . . . . .
H90 H 1.1089 -0.1152 0.1128 0.031 Uiso 1 1 calc R U . . .
C91 C 0.9731(6) -0.1117(5) 0.1406(3) 0.0275(13) Uani 1 1 d . . . . .
C92 C 0.9060(5) -0.0902(5) 0.1886(3) 0.0278(13) Uani 1 1 d . . . . .
H92 H 0.8447 -0.0975 0.1861 0.033 Uiso 1 1 calc R U . . .
C93 C 0.9266(5) -0.0581(4) 0.2402(3) 0.0258(13) Uani 1 1 d . . . . .
C94 C 1.1876(5) -0.0643(5) 0.1993(3) 0.0307(14) Uani 1 1 d . . . . .
H94A H 1.2286 -0.0907 0.1637 0.046 Uiso 1 1 calc R U . . .
H94B H 1.2255 -0.1009 0.2323 0.046 Uiso 1 1 calc R U . . .
H94C H 1.1741 0.0026 0.2038 0.046 Uiso 1 1 calc R U . . .
C95 C 0.9512(7) -0.1481(6) 0.0854(3) 0.0432(19) Uani 1 1 d . . . . .
H95A H 0.9457 -0.1037 0.0542 0.065 Uiso 1 1 calc R U . . .
H95B H 0.8863 -0.1530 0.0902 0.065 Uiso 1 1 calc R U . . .
H95C H 1.0073 -0.2111 0.0760 0.065 Uiso 1 1 calc R U . . .
C96 C 0.8501(6) -0.0367(6) 0.2907(3) 0.0374(16) Uani 1 1 d . . . . .
H96A H 0.8236 0.0305 0.3021 0.056 Uiso 1 1 calc R U . . .
H96B H 0.8844 -0.0774 0.3232 0.056 Uiso 1 1 calc R U . . .
H96C H 0.7928 -0.0495 0.2795 0.056 Uiso 1 1 calc R U . . .
C1S C 1.3251(14) 0.1788(12) -0.0336(7) 0.107(5) Uiso 1 1 d D . . . .
H1S1 H 1.3357 0.1340 -0.0652 0.160 Uiso 1 1 calc R U . . .
H1S2 H 1.3740 0.2061 -0.0384 0.160 Uiso 1 1 calc R U . . .
H1S3 H 1.2546 0.2301 -0.0338 0.160 Uiso 1 1 calc R U . . .
C2S C 1.3419(12) 0.1271(10) 0.0229(6) 0.091(4) Uiso 1 1 d D . . . .
C3S C 1.3703(11) 0.0303(10) 0.0232(6) 0.088(4) Uiso 1 1 d D . . . .
H3S H 1.3843 -0.0045 -0.0120 0.106 Uiso 1 1 calc R U . . .
C4S C 1.3782(12) -0.0158(11) 0.0753(6) 0.094(4) Uiso 1 1 d D . . . .
H4S H 1.3933 -0.0814 0.0756 0.113 Uiso 1 1 calc R U . . .
C5S C 1.3645(12) 0.0329(11) 0.1271(7) 0.095(4) Uiso 1 1 d D . . . .
H5S H 1.3711 0.0004 0.1626 0.114 Uiso 1 1 calc R U . . .
C6S C 1.3428(13) 0.1215(11) 0.1271(7) 0.098(4) Uiso 1 1 d D . . . .
H6S H 1.3334 0.1543 0.1627 0.117 Uiso 1 1 calc R U . . .
C7S C 1.3322(12) 0.1736(10) 0.0726(6) 0.088(4) Uiso 1 1 d D . . . .
H7S H 1.3188 0.2388 0.0728 0.106 Uiso 1 1 calc R U . . .
C1T C 0.4219(15) -0.1083(14) 0.4620(9) 0.055(4) Uiso 0.5 1 d D . P A -1
H1T1 H 0.3515 -0.0674 0.4505 0.082 Uiso 0.5 1 calc R U P A -1
H1T2 H 0.4206 -0.1517 0.4923 0.082 Uiso 0.5 1 calc R U P A -1
H1T3 H 0.4629 -0.1456 0.4286 0.082 Uiso 0.5 1 calc R U P A -1
C2T C 0.4692(12) -0.0476(11) 0.4842(7) 0.039(4) Uiso 0.5 1 d D . P A -1
C3T C 0.4111(14) 0.0514(12) 0.4849(8) 0.046(4) Uiso 0.5 1 d D . P A -1
H3T H 0.3425 0.0798 0.4720 0.055 Uiso 0.5 1 calc R U P A -1
C4T C 0.4555(16) 0.1072(15) 0.5047(10) 0.064(6) Uiso 0.5 1 d D . P A -1
H4T H 0.4173 0.1748 0.5044 0.077 Uiso 0.5 1 calc R U P A -1
C5T C 0.5544(13) 0.0668(12) 0.5249(8) 0.046(4) Uiso 0.5 1 d D . P A -1
H5T H 0.5823 0.1067 0.5394 0.055 Uiso 0.5 1 calc R U P A -1
C6T C 0.6097(12) -0.0259(11) 0.5243(7) 0.039(3) Uiso 0.5 1 d D . P A -1
H6T H 0.6779 -0.0531 0.5377 0.047 Uiso 0.5 1 calc R U P A -1
C7T C 0.5673(9) -0.0863(9) 0.5033(5) 0.020(2) Uiso 0.5 1 d D . P A -1
H7T H 0.6076 -0.1536 0.5026 0.024 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C49 2.188(5) . ?
Sn1 P1 2.5095(15) . ?
Sn1 P3 2.5214(17) . ?
Sn1 P4 2.5520(17) . ?
Sn2 C25 2.187(5) . ?
Sn2 P1 2.5247(15) . ?
Sn2 P2 2.5889(17) . ?
Sn2 P5 2.6183(19) . ?
Sn3 C01 2.155(6) . ?
Sn3 P4 2.4877(18) . ?
Sn3 P5 2.5484(19) . ?
Sn3 P2 2.5520(18) . ?
Sn4 C73 2.257(6) . ?
Sn4 P3 2.7231(19) . ?
Sn4 P1 2.7841(15) . ?
P1 Na1 2.821(3) . ?
P2 P3 2.208(2) . ?
P4 C1 1.837(8) . ?
P5 C1 1.899(7) . ?
Na1 O1 2.194(7) . ?
Na1 C57 2.682(8) . ?
Na1 C34 2.742(7) . ?
Na1 C35 2.744(8) . ?
Na1 C33 2.874(8) . ?
Na1 C36 2.952(7) . ?
Na1 C56 2.958(7) . ?
Na1 C1 3.054(8) . ?
Na1 C32 3.094(7) . ?
O1 C1 1.183(9) . ?
C01 C6 1.412(9) . ?
C01 C2 1.414(9) . ?
C2 C3 1.384(10) . ?
C2 C7 1.481(9) . ?
C3 C4 1.394(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(10) . ?
C5 H5 0.9500 . ?
C6 C16 1.498(10) . ?
C7 C8 1.382(10) . ?
C7 C12 1.413(10) . ?
C8 C9 1.400(11) . ?
C8 C13 1.494(12) . ?
C9 C10 1.364(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(15) . ?
C10 C14 1.509(14) . ?
C11 C12 1.375(13) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.389(10) . ?
C16 C17 1.399(10) . ?
C17 C18 1.399(11) . ?
C17 C22 1.516(10) . ?
C18 C19 1.388(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(12) . ?
C19 C23 1.504(11) . ?
C20 C21 1.387(11) . ?
C20 H20 0.9500 . ?
C21 C24 1.501(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.408(8) . ?
C25 C26 1.408(8) . ?
C26 C27 1.402(9) . ?
C26 C31 1.499(8) . ?
C27 C28 1.382(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(8) . ?
C29 H29 0.9500 . ?
C30 C40 1.489(8) . ?
C31 C32 1.400(9) . ?
C31 C36 1.406(9) . ?
C32 C33 1.397(9) . ?
C32 C37 1.504(10) . ?
C33 C34 1.370(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(13) . ?
C34 C38 1.505(10) . ?
C35 C36 1.402(10) . ?
C35 H35 1.0000 . ?
C36 C39 1.504(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.392(9) . ?
C40 C41 1.412(9) . ?
C41 C42 1.391(9) . ?
C41 C46 1.489(10) . ?
C42 C43 1.382(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(12) . ?
C43 C47 1.500(10) . ?
C44 C45 1.398(10) . ?
C44 H44 0.9500 . ?
C45 C48 1.520(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.406(8) . ?
C49 C54 1.409(8) . ?
C50 C51 1.398(9) . ?
C50 C55 1.511(8) . ?
C51 C52 1.384(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(8) . ?
C53 H53 0.9500 . ?
C54 C64 1.495(8) . ?
C55 C56 1.398(9) . ?
C55 C60 1.405(9) . ?
C56 C57 1.405(9) . ?
C56 C61 1.502(9) . ?
C57 C58 1.390(10) . ?
C57 H57 1.0000 . ?
C58 C59 1.382(10) . ?
C58 C62 1.500(9) . ?
C59 C60 1.389(9) . ?
C59 H59 0.9500 . ?
C60 C63 1.520(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.400(9) . ?
C64 C69 1.412(9) . ?
C65 C66 1.400(9) . ?
C65 C70 1.512(9) . ?
C66 C67 1.377(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(9) . ?
C67 C71 1.505(8) . ?
C68 C69 1.398(8) . ?
C68 H68 0.9500 . ?
C69 C72 1.497(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.419(8) . ?
C73 C74 1.419(9) . ?
C74 C75 1.403(9) . ?
C74 C79 1.498(8) . ?
C75 C76 1.385(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(9) . ?
C77 H77 0.9500 . ?
C78 C88 1.515(8) . ?
C79 C80 1.396(9) . ?
C79 C84 1.423(9) . ?
C80 C81 1.394(9) . ?
C80 C85 1.513(10) . ?
C81 C82 1.379(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.377(9) . ?
C82 C86 1.506(8) . ?
C83 C84 1.392(9) . ?
C83 H83 0.9500 . ?
C84 C87 1.507(9) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.397(9) . ?
C88 C89 1.412(9) . ?
C89 C90 1.399(9) . ?
C89 C94 1.509(9) . ?
C90 C91 1.388(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.393(10) . ?
C91 C95 1.505(9) . ?
C92 C93 1.392(9) . ?
C92 H92 0.9500 . ?
C93 C96 1.518(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S C2S 1.505(18) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C7S 1.338(17) . ?
C2S C3S 1.381(17) . ?
C3S C4S 1.385(18) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.387(18) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.277(17) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.475(17) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.499(19) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C7T 1.364(17) . ?
C2T C3T 1.395(19) . ?
C3T C4T 1.38(2) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.38(2) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.308(19) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.432(16) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?

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
C49 Sn1 P1 115.98(16) . . ?
C49 Sn1 P3 121.20(16) . . ?
P1 Sn1 P3 96.09(5) . . ?
C49 Sn1 P4 103.74(16) . . ?
P1 Sn1 P4 110.59(5) . . ?
P3 Sn1 P4 109.14(6) . . ?
C25 Sn2 P1 114.68(16) . . ?
C25 Sn2 P2 125.58(15) . . ?
P1 Sn2 P2 105.79(5) . . ?
C25 Sn2 P5 99.74(15) . . ?
P1 Sn2 P5 115.70(6) . . ?
P2 Sn2 P5 93.56(6) . . ?
C01 Sn3 P4 110.84(18) . . ?
C01 Sn3 P5 117.15(18) . . ?
P4 Sn3 P5 77.23(6) . . ?
C01 Sn3 P2 132.54(19) . . ?
P4 Sn3 P2 108.75(6) . . ?
P5 Sn3 P2 96.15(6) . . ?
C73 Sn4 P3 106.43(16) . . ?
C73 Sn4 P1 110.40(15) . . ?
P3 Sn4 P1 85.58(5) . . ?
Sn1 P1 Sn2 88.77(5) . . ?
Sn1 P1 Sn4 86.57(4) . . ?
Sn2 P1 Sn4 76.74(4) . . ?
Sn1 P1 Na1 101.48(8) . . ?
Sn2 P1 Na1 91.55(8) . . ?
Sn4 P1 Na1 165.75(9) . . ?
P3 P2 Sn3 103.34(8) . . ?
P3 P2 Sn2 101.91(8) . . ?
Sn3 P2 Sn2 83.29(5) . . ?
P2 P3 Sn1 98.31(7) . . ?
P2 P3 Sn4 84.90(7) . . ?
Sn1 P3 Sn4 87.67(5) . . ?
C1 P4 Sn3 85.4(2) . . ?
C1 P4 Sn1 95.9(2) . . ?
Sn3 P4 Sn1 95.82(6) . . ?
C1 P5 Sn3 82.4(2) . . ?
C1 P5 Sn2 87.2(2) . . ?
Sn3 P5 Sn2 82.77(6) . . ?
O1 Na1 C57 94.7(2) . . ?
O1 Na1 C34 133.8(3) . . ?
C57 Na1 C34 96.7(2) . . ?
O1 Na1 C35 105.3(3) . . ?
C57 Na1 C35 109.8(2) . . ?
C34 Na1 C35 29.3(3) . . ?
O1 Na1 P1 94.49(18) . . ?
C57 Na1 P1 114.89(18) . . ?
C34 Na1 P1 120.1(2) . . ?
C35 Na1 P1 128.97(19) . . ?
O1 Na1 C33 149.7(3) . . ?
C57 Na1 C33 109.2(2) . . ?
C34 Na1 C33 28.1(2) . . ?
C35 Na1 C33 49.7(3) . . ?
P1 Na1 C33 92.05(18) . . ?
O1 Na1 C36 92.9(2) . . ?
C57 Na1 C36 137.1(2) . . ?
C34 Na1 C36 50.7(2) . . ?
C35 Na1 C36 28.2(2) . . ?
P1 Na1 C36 106.48(17) . . ?
C33 Na1 C36 56.9(2) . . ?
O1 Na1 C56 94.1(2) . . ?
C57 Na1 C56 28.31(18) . . ?
C34 Na1 C56 115.8(2) . . ?
C35 Na1 C56 136.3(2) . . ?
P1 Na1 C56 86.78(15) . . ?
C33 Na1 C56 115.8(2) . . ?
C36 Na1 C56 164.5(2) . . ?
O1 Na1 C1 18.06(19) . . ?
C57 Na1 C1 106.0(2) . . ?
C34 Na1 C1 142.2(3) . . ?
C35 Na1 C1 113.1(3) . . ?
P1 Na1 C1 77.00(14) . . ?
C33 Na1 C1 144.5(2) . . ?
C36 Na1 C1 93.5(2) . . ?
C56 Na1 C1 97.4(2) . . ?
O1 Na1 C32 129.4(2) . . ?
C57 Na1 C32 135.0(2) . . ?
C34 Na1 C32 48.6(2) . . ?
C35 Na1 C32 56.2(2) . . ?
P1 Na1 C32 74.76(15) . . ?
C33 Na1 C32 26.75(18) . . ?
C36 Na1 C32 47.17(19) . . ?
C56 Na1 C32 133.1(2) . . ?
C1 Na1 C32 118.88(19) . . ?
C1 O1 Na1 126.8(5) . . ?
C6 C01 C2 118.9(6) . . ?
C6 C01 Sn3 121.2(5) . . ?
C2 C01 Sn3 119.8(5) . . ?
O1 C1 P4 125.8(6) . . ?
O1 C1 P5 119.6(6) . . ?
P4 C1 P5 114.5(4) . . ?
O1 C1 Na1 35.1(4) . . ?
P4 C1 Na1 123.4(3) . . ?
P5 C1 Na1 110.7(3) . . ?
C3 C2 C01 120.2(6) . . ?
C3 C2 C7 119.4(6) . . ?
C01 C2 C7 120.4(6) . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C01 119.3(7) . . ?
C5 C6 C16 118.5(6) . . ?
C01 C6 C16 122.2(6) . . ?
C8 C7 C12 119.8(7) . . ?
C8 C7 C2 119.4(6) . . ?
C12 C7 C2 120.6(6) . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 C13 120.7(7) . . ?
C9 C8 C13 120.4(8) . . ?
C10 C9 C8 122.1(8) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.0(8) . . ?
C9 C10 C14 121.1(11) . . ?
C11 C10 C14 120.9(11) . . ?
C10 C11 C12 122.9(9) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118.3(8) . . ?
C11 C12 C15 121.9(9) . . ?
C7 C12 C15 119.8(8) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.1(7) . . ?
C21 C16 C6 120.6(6) . . ?
C17 C16 C6 119.3(7) . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 C22 119.7(7) . . ?
C16 C17 C22 121.3(7) . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 118.0(7) . . ?
C20 C19 C23 121.6(8) . . ?
C18 C19 C23 120.4(8) . . ?
C19 C20 C21 122.5(7) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.0(7) . . ?
C20 C21 C24 119.7(7) . . ?
C16 C21 C24 121.3(7) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.1(5) . . ?
C30 C25 Sn2 119.1(4) . . ?
C26 C25 Sn2 121.7(4) . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 C31 114.5(5) . . ?
C25 C26 C31 126.0(5) . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.7(5) . . ?
C25 C30 C40 123.7(5) . . ?
C29 C30 C40 116.6(5) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 C26 118.7(6) . . ?
C36 C31 C26 121.2(6) . . ?
C33 C32 C31 119.4(7) . . ?
C33 C32 C37 119.6(6) . . ?
C31 C32 C37 120.9(6) . . ?
C33 C32 Na1 67.8(4) . . ?
C31 C32 Na1 78.5(4) . . ?
C37 C32 Na1 127.3(4) . . ?
C34 C33 C32 122.3(7) . . ?
C34 C33 Na1 70.6(4) . . ?
C32 C33 Na1 85.5(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
Na1 C33 H33 115.2 . . ?
C33 C34 C35 117.9(7) . . ?
C33 C34 C38 120.7(9) . . ?
C35 C34 C38 121.3(8) . . ?
C33 C34 Na1 81.3(4) . . ?
C35 C34 Na1 75.4(4) . . ?
C38 C34 Na1 115.7(5) . . ?
C34 C35 C36 122.2(7) . . ?
C34 C35 Na1 75.3(4) . . ?
C36 C35 Na1 84.2(4) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
Na1 C35 H35 118.7 . . ?
C35 C36 C31 118.7(7) . . ?
C35 C36 C39 119.9(7) . . ?
C31 C36 C39 121.3(7) . . ?
C35 C36 Na1 67.6(4) . . ?
C31 C36 Na1 83.9(4) . . ?
C39 C36 Na1 121.0(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.1(6) . . ?
C45 C40 C30 120.5(6) . . ?
C41 C40 C30 118.9(6) . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 C46 120.2(6) . . ?
C40 C41 C46 121.2(6) . . ?
C43 C42 C41 122.4(7) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 117.7(6) . . ?
C42 C43 C47 120.5(8) . . ?
C44 C43 C47 121.8(8) . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C40 C45 C44 118.7(7) . . ?
C40 C45 C48 121.4(6) . . ?
C44 C45 C48 119.9(7) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.8(5) . . ?
C50 C49 Sn1 121.0(4) . . ?
C54 C49 Sn1 120.2(4) . . ?
C51 C50 C49 120.0(5) . . ?
C51 C50 C55 114.6(5) . . ?
C49 C50 C55 125.2(5) . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.8(6) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 119.6(5) . . ?
C53 C54 C64 115.5(5) . . ?
C49 C54 C64 124.6(5) . . ?
C56 C55 C60 118.9(6) . . ?
C56 C55 C50 121.0(6) . . ?
C60 C55 C50 119.5(6) . . ?
C55 C56 C57 119.9(6) . . ?
C55 C56 C61 121.0(6) . . ?
C57 C56 C61 119.0(6) . . ?
C55 C56 Na1 108.1(4) . . ?
C57 C56 Na1 64.9(4) . . ?
C61 C56 Na1 98.4(4) . . ?
C58 C57 C56 121.5(6) . . ?
C58 C57 Na1 96.5(5) . . ?
C56 C57 Na1 86.8(4) . . ?
C58 C57 H57 115.3 . . ?
C56 C57 H57 115.3 . . ?
Na1 C57 H57 115.3 . . ?
C59 C58 C57 117.4(6) . . ?
C59 C58 C62 121.2(7) . . ?
C57 C58 C62 121.3(7) . . ?
C58 C59 C60 122.9(6) . . ?
C58 C59 H59 118.5 . . ?
C60 C59 H59 118.5 . . ?
C59 C60 C55 119.3(6) . . ?
C59 C60 C63 118.6(6) . . ?
C55 C60 C63 121.9(6) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 119.8(5) . . ?
C65 C64 C54 118.5(5) . . ?
C69 C64 C54 121.2(5) . . ?
C64 C65 C66 118.8(6) . . ?
C64 C65 C70 121.1(6) . . ?
C66 C65 C70 120.1(6) . . ?
C67 C66 C65 122.6(6) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C66 C67 C68 117.9(6) . . ?
C66 C67 C71 122.0(6) . . ?
C68 C67 C71 120.1(6) . . ?
C67 C68 C69 122.0(6) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C64 118.9(6) . . ?
C68 C69 C72 119.2(6) . . ?
C64 C69 C72 121.9(5) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 117.0(5) . . ?
C78 C73 Sn4 110.3(4) . . ?
C74 C73 Sn4 132.6(4) . . ?
C75 C74 C73 119.6(6) . . ?
C75 C74 C79 114.6(6) . . ?
C73 C74 C79 125.6(5) . . ?
C76 C75 C74 122.4(6) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C75 C76 C77 118.1(6) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C78 C77 C76 120.9(6) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C77 C78 C73 121.4(6) . . ?
C77 C78 C88 114.5(5) . . ?
C73 C78 C88 123.9(5) . . ?
C80 C79 C84 118.5(6) . . ?
C80 C79 C74 122.1(6) . . ?
C84 C79 C74 118.8(6) . . ?
C81 C80 C79 119.4(6) . . ?
C81 C80 C85 118.0(6) . . ?
C79 C80 C85 122.7(6) . . ?
C82 C81 C80 122.8(6) . . ?
C82 C81 H81 118.6 . . ?
C80 C81 H81 118.6 . . ?
C83 C82 C81 117.6(6) . . ?
C83 C82 C86 121.9(6) . . ?
C81 C82 C86 120.4(6) . . ?
C82 C83 C84 122.2(6) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C79 119.4(6) . . ?
C83 C84 C87 118.9(6) . . ?
C79 C84 C87 121.7(6) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 119.8(6) . . ?
C93 C88 C78 120.7(6) . . ?
C89 C88 C78 119.0(6) . . ?
C90 C89 C88 118.9(6) . . ?
C90 C89 C94 119.0(6) . . ?
C88 C89 C94 122.1(6) . . ?
C91 C90 C89 121.9(6) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C90 C91 C92 118.2(6) . . ?
C90 C91 C95 120.5(6) . . ?
C92 C91 C95 121.3(6) . . ?
C93 C92 C91 121.7(6) . . ?
C93 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C92 C93 C88 119.6(6) . . ?
C92 C93 C96 118.6(6) . . ?
C88 C93 C96 121.8(6) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S C2S C3S 119.7(13) . . ?
C7S C2S C1S 120.6(13) . . ?
C3S C2S C1S 119.7(13) . . ?
C2S C3S C4S 119.5(14) . . ?
C2S C3S H3S 120.2 . . ?
C4S C3S H3S 120.2 . . ?
C3S C4S C5S 120.7(14) . . ?
C3S C4S H4S 119.6 . . ?
C5S C4S H4S 119.6 . . ?
C6S C5S C4S 120.0(15) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 121.0(15) . . ?
C5S C6S H6S 119.5 . . ?
C7S C6S H6S 119.5 . . ?
C2S C7S C6S 118.7(13) . . ?
C2S C7S H7S 120.6 . . ?
C6S C7S H7S 120.6 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C7T C2T C3T 119.4(14) . . ?
C7T C2T C1T 121.9(14) . . ?
C3T C2T C1T 118.7(15) . . ?
C4T C3T C2T 118.5(16) . . ?
C4T C3T H3T 120.7 . . ?
C2T C3T H3T 120.7 . . ?
C5T C4T C3T 121.4(18) . . ?
C5T C4T H4T 119.3 . . ?
C3T C4T H4T 119.3 . . ?
C6T C5T C4T 120.5(18) . . ?
C6T C5T H5T 119.7 . . ?
C4T C5T H5T 119.7 . . ?
C5T C6T C7T 119.9(15) . . ?
C5T C6T H6T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C2T C7T C6T 120.3(12) . . ?
C2T C7T H7T 119.9 . . ?
C6T C7T H7T 119.9 . . ?

_refine_diff_density_max         8.612
_refine_diff_density_min         -3.460
_refine_diff_density_rms         0.170

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH388H_2
_database_code_depnum_ccdc_archive 'CCDC 1840064'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [As4Sn4(Ter)4]*1.23hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C96 H100 As4 Sn4, 1.229(C6 H14)'
_chemical_formula_sum            'C103.37 H117.20 As4 Sn4'
_chemical_formula_weight         2134.04

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'
As As -0.9300 1.0051 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   14.1237(4)
_cell_length_b                   14.5696(3)
_cell_length_c                   24.1788(4)
_cell_angle_alpha                81.378(2)
_cell_angle_beta                 86.140(2)
_cell_angle_gamma                71.879(2)
_cell_volume                     4674.09(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34244
_cell_measurement_theta_min      3.2188
_cell_measurement_theta_max      76.1802

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2139
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    10.309
_shelx_estimated_absorpt_T_min   0.183
_shelx_estimated_absorpt_T_max   0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            54480
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         76.367
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19325
_reflns_number_gt                18630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+7.9552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000110(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19325
_refine_ls_number_parameters     1143
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.38623(2) 0.64429(2) 0.26274(2) 0.01620(5) Uani 1 1 d . . . . .
Sn2 Sn 0.25438(2) 0.84660(2) 0.17942(2) 0.02003(5) Uani 1 1 d . . . . .
Sn3 Sn 0.35198(2) 0.87363(2) 0.30052(2) 0.01717(5) Uani 1 1 d . . . . .
Sn4 Sn 0.16135(2) 0.77264(2) 0.31045(2) 0.01647(5) Uani 1 1 d . . . . .
As1 As 0.20799(2) 0.68389(2) 0.21908(2) 0.02058(7) Uani 1 1 d . . . . .
As2 As 0.44193(2) 0.79276(2) 0.21121(2) 0.01886(7) Uani 1 1 d . . . . .
As3 As 0.16599(2) 0.94904(2) 0.26204(2) 0.02161(7) Uani 1 1 d . . . . .
As4 As 0.33510(2) 0.70983(2) 0.36123(2) 0.01825(7) Uani 1 1 d . . . . .
C1 C 0.4838(2) 0.4960(2) 0.26153(14) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.5501(3) 0.4701(2) 0.21614(16) 0.0318(8) Uani 1 1 d . . . . .
C3 C 0.6235(3) 0.3797(3) 0.2214(2) 0.0505(12) Uani 1 1 d . . . . .
H3 H 0.6686 0.3623 0.1910 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6314(4) 0.3152(3) 0.2701(2) 0.0587(14) Uani 1 1 d . . . . .
H4 H 0.6846 0.2558 0.2740 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5621(3) 0.3371(3) 0.31303(19) 0.0415(9) Uani 1 1 d . . . . .
H5 H 0.5658 0.2909 0.3457 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4867(3) 0.4259(2) 0.30901(14) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.5400(3) 0.5285(2) 0.15925(16) 0.0335(8) Uani 1 1 d . . . . .
C8 C 0.6108(3) 0.5753(3) 0.13789(17) 0.0394(9) Uani 1 1 d . . . . .
C9 C 0.6049(4) 0.6189(3) 0.08231(19) 0.0506(12) Uani 1 1 d . . . . .
H9 H 0.6526 0.6507 0.0681 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5325(4) 0.6178(3) 0.04723(18) 0.0514(12) Uani 1 1 d . . . . .
C11 C 0.4648(4) 0.5697(3) 0.06843(17) 0.0462(10) Uani 1 1 d . . . . .
H11 H 0.4149 0.5672 0.0447 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4678(3) 0.5245(3) 0.12387(17) 0.0389(9) Uani 1 1 d . . . . .
C13 C 0.6908(4) 0.5794(4) 0.1739(2) 0.0533(12) Uani 1 1 d . . . . .
H13A H 0.7098 0.6383 0.1609 0.080 Uiso 1 1 calc R U . . .
H13B H 0.7489 0.5218 0.1718 0.080 Uiso 1 1 calc R U . . .
H13C H 0.6661 0.5808 0.2128 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5253(6) 0.6688(4) -0.0123(2) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.5923 0.6642 -0.0277 0.116 Uiso 1 1 calc R U . . .
H14B H 0.4864 0.7376 -0.0128 0.116 Uiso 1 1 calc R U . . .
H14C H 0.4924 0.6378 -0.0350 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3947(4) 0.4694(3) 0.14329(18) 0.0443(10) Uani 1 1 d . . . . .
H15A H 0.3620 0.4606 0.1108 0.066 Uiso 1 1 calc R U . . .
H15B H 0.3444 0.5063 0.1683 0.066 Uiso 1 1 calc R U . . .
H15C H 0.4300 0.4055 0.1634 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4066(2) 0.4341(2) 0.35365(14) 0.0233(6) Uani 1 1 d . . . . .
C17 C 0.4240(3) 0.4470(2) 0.40778(14) 0.0273(7) Uani 1 1 d . . . . .
C18 C 0.3546(3) 0.4377(3) 0.45046(15) 0.0316(7) Uani 1 1 d . . . . .
H18 H 0.3656 0.4485 0.4869 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2702(3) 0.4131(2) 0.44128(15) 0.0291(7) Uani 1 1 d . . . . .
C20 C 0.2537(3) 0.4018(2) 0.38698(15) 0.0282(7) Uani 1 1 d . . . . .
H20 H 0.1955 0.3864 0.3798 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3200(3) 0.4124(2) 0.34276(14) 0.0248(6) Uani 1 1 d . . . . .
C22 C 0.5160(3) 0.4698(3) 0.42081(17) 0.0409(9) Uani 1 1 d . . . . .
H22A H 0.5680 0.4091 0.4333 0.061 Uiso 1 1 calc R U . . .
H22B H 0.5005 0.5116 0.4505 0.061 Uiso 1 1 calc R U . . .
H22C H 0.5395 0.5036 0.3871 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1988(3) 0.3978(3) 0.48846(16) 0.0388(9) Uani 1 1 d . . . . .
H23A H 0.1372 0.4526 0.4850 0.058 Uiso 1 1 calc R U . . .
H23B H 0.2293 0.3936 0.5243 0.058 Uiso 1 1 calc R U . . .
H23C H 0.1836 0.3371 0.4866 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2981(3) 0.3965(3) 0.28529(15) 0.0329(8) Uani 1 1 d . . . . .
H24A H 0.2719 0.4596 0.2621 0.049 Uiso 1 1 calc R U . . .
H24B H 0.2485 0.3613 0.2886 0.049 Uiso 1 1 calc R U . . .
H24C H 0.3595 0.3581 0.2680 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2520(3) 0.8915(3) 0.08840(14) 0.0318(8) Uani 1 1 d . . . . .
C26 C 0.3237(3) 0.9355(3) 0.06326(15) 0.0344(8) Uani 1 1 d . . . . .
C27 C 0.3447(3) 0.9367(3) 0.00571(16) 0.0416(9) Uani 1 1 d . . . . .
H27 H 0.3925 0.9666 -0.0111 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2976(4) 0.8954(4) -0.02688(16) 0.0474(11) Uani 1 1 d . . . . .
H28 H 0.3161 0.8925 -0.0652 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2229(3) 0.8580(4) -0.00343(16) 0.0462(10) Uani 1 1 d . . . . .
H29 H 0.1880 0.8325 -0.0264 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1980(3) 0.8573(3) 0.05396(15) 0.0390(9) Uani 1 1 d D . . . .
C31 C 0.3748(3) 0.9906(3) 0.09190(15) 0.0347(8) Uani 1 1 d . . . . .
C32 C 0.4783(3) 0.9556(3) 0.09886(15) 0.0331(8) Uani 1 1 d . . . . .
C33 C 0.5258(3) 1.0122(3) 0.12095(15) 0.0379(9) Uani 1 1 d . . . . .
H33 H 0.5953 0.9868 0.1275 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4739(4) 1.1051(3) 0.13378(17) 0.0454(11) Uani 1 1 d . . . . .
C35 C 0.3728(4) 1.1407(3) 0.12310(18) 0.0501(12) Uani 1 1 d . . . . .
H35 H 0.3374 1.2055 0.1294 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3215(4) 1.0852(3) 0.10360(16) 0.0444(10) Uani 1 1 d . . . . .
C37 C 0.5401(3) 0.8594(3) 0.08151(17) 0.0351(8) Uani 1 1 d . . . . .
H37A H 0.4995 0.8152 0.0845 0.053 Uiso 1 1 calc R U . . .
H37B H 0.5975 0.8307 0.1060 0.053 Uiso 1 1 calc R U . . .
H37C H 0.5637 0.8697 0.0427 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5254(5) 1.1648(4) 0.1593(2) 0.0627(15) Uani 1 1 d . . . . .
H38A H 0.5936 1.1249 0.1688 0.094 Uiso 1 1 calc R U . . .
H38B H 0.4889 1.1864 0.1933 0.094 Uiso 1 1 calc R U . . .
H38C H 0.5270 1.2218 0.1324 0.094 Uiso 1 1 calc R U . . .
C39 C 0.2108(4) 1.1271(4) 0.0940(2) 0.0605(14) Uani 1 1 d . . . . .
H39A H 0.1965 1.1184 0.0564 0.091 Uiso 1 1 calc R U . . .
H39B H 0.1893 1.1968 0.0976 0.091 Uiso 1 1 calc R U . . .
H39C H 0.1750 1.0935 0.1219 0.091 Uiso 1 1 calc R U . . .
C40A C 0.0987(6) 0.8433(8) 0.0724(7) 0.031(2) Uani 0.543(5) 1 d D . P A 1
C41A C 0.0141(7) 0.9239(8) 0.0773(5) 0.032(2) Uani 0.543(5) 1 d D . P A 1
C42A C -0.0776(7) 0.9066(8) 0.0780(5) 0.043(2) Uani 0.543(5) 1 d D . P A 1
H42A H -0.1368 0.9590 0.0816 0.052 Uiso 0.543(5) 1 calc R U P A 1
C43A C -0.0852(7) 0.8165(9) 0.0735(4) 0.046(3) Uani 0.543(5) 1 d D . P A 1
C44A C -0.0004(7) 0.7389(8) 0.0695(4) 0.041(2) Uani 0.543(5) 1 d D . P A 1
H44A H -0.0061 0.6764 0.0669 0.049 Uiso 0.543(5) 1 calc R U P A 1
C45A C 0.0945(7) 0.7510(9) 0.0692(6) 0.036(2) Uani 0.543(5) 1 d D . P A 1
C46A C 0.0192(9) 1.0239(7) 0.0804(5) 0.041(2) Uani 0.543(5) 1 d D . P A 1
H46A H 0.0631 1.0412 0.0503 0.061 Uiso 0.543(5) 1 calc R U P A 1
H46B H 0.0456 1.0253 0.1166 0.061 Uiso 0.543(5) 1 calc R U P A 1
H46C H -0.0477 1.0708 0.0763 0.061 Uiso 0.543(5) 1 calc R U P A 1
C47A C -0.1875(7) 0.8021(10) 0.0751(5) 0.061(3) Uani 0.543(5) 1 d D . P A 1
H47A H -0.2364 0.8630 0.0594 0.091 Uiso 0.543(5) 1 calc R U P A 1
H47B H -0.2067 0.7840 0.1139 0.091 Uiso 0.543(5) 1 calc R U P A 1
H47C H -0.1855 0.7503 0.0531 0.091 Uiso 0.543(5) 1 calc R U P A 1
C48A C 0.1870(11) 0.6657(11) 0.0646(9) 0.045(3) Uani 0.543(5) 1 d D . P A 1
H48A H 0.1996 0.6550 0.0254 0.067 Uiso 0.543(5) 1 calc R U P A 1
H48B H 0.1776 0.6071 0.0869 0.067 Uiso 0.543(5) 1 calc R U P A 1
H48C H 0.2440 0.6795 0.0785 0.067 Uiso 0.543(5) 1 calc R U P A 1
C40B C 0.1117(8) 0.8144(9) 0.0656(9) 0.031(2) Uani 0.457(5) 1 d D . P A 2
C41B C 0.0174(8) 0.8831(8) 0.0747(6) 0.032(2) Uani 0.457(5) 1 d D . P A 2
C42B C -0.0707(9) 0.8595(10) 0.0724(6) 0.043(2) Uani 0.457(5) 1 d D . P A 2
H42B H -0.1326 0.9076 0.0774 0.052 Uiso 0.457(5) 1 calc R U P A 2
C43B C -0.0704(8) 0.7685(10) 0.0630(5) 0.046(3) Uani 0.457(5) 1 d D . P A 2
C44B C 0.0206(8) 0.6989(9) 0.0583(5) 0.041(2) Uani 0.457(5) 1 d D . P A 2
H44B H 0.0224 0.6348 0.0536 0.049 Uiso 0.457(5) 1 calc R U P A 2
C45B C 0.1113(9) 0.7198(10) 0.0604(8) 0.036(2) Uani 0.457(5) 1 d D . P A 2
C46B C 0.0095(10) 0.9856(10) 0.0820(6) 0.041(2) Uani 0.457(5) 1 d D . P A 2
H46D H 0.0375 1.0161 0.0487 0.061 Uiso 0.457(5) 1 calc R U P A 2
H46E H 0.0465 0.9849 0.1150 0.061 Uiso 0.457(5) 1 calc R U P A 2
H46F H -0.0607 1.0227 0.0870 0.061 Uiso 0.457(5) 1 calc R U P A 2
C47B C -0.1669(9) 0.7439(12) 0.0622(6) 0.061(3) Uani 0.457(5) 1 d D . P A 2
H47D H -0.2188 0.8012 0.0452 0.091 Uiso 0.457(5) 1 calc R U P A 2
H47E H -0.1874 0.7247 0.1006 0.091 Uiso 0.457(5) 1 calc R U P A 2
H47F H -0.1569 0.6900 0.0404 0.091 Uiso 0.457(5) 1 calc R U P A 2
C48B C 0.2075(13) 0.6388(14) 0.0562(11) 0.045(3) Uani 0.457(5) 1 d D . P A 2
H48D H 0.1935 0.5763 0.0599 0.067 Uiso 0.457(5) 1 calc R U P A 2
H48E H 0.2515 0.6374 0.0862 0.067 Uiso 0.457(5) 1 calc R U P A 2
H48F H 0.2401 0.6499 0.0199 0.067 Uiso 0.457(5) 1 calc R U P A 2
C49 C 0.4298(2) 0.9699(2) 0.32619(13) 0.0223(6) Uani 1 1 d . . . . .
C50 C 0.5336(3) 0.9276(2) 0.32941(14) 0.0254(6) Uani 1 1 d . . . . .
C51 C 0.5953(3) 0.9845(3) 0.33393(18) 0.0347(8) Uani 1 1 d . . . . .
H51 H 0.6653 0.9547 0.3368 0.042 Uiso 1 1 calc R U . . .
C52 C 0.5552(3) 1.0838(3) 0.33419(19) 0.0399(9) Uani 1 1 d . . . . .
H52 H 0.5977 1.1231 0.3345 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4530(3) 1.1257(2) 0.33396(16) 0.0327(8) Uani 1 1 d . . . . .
H53 H 0.4258 1.1936 0.3356 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3885(3) 1.0703(2) 0.33139(14) 0.0242(6) Uani 1 1 d D U . . .
C55 C 0.5843(2) 0.8199(2) 0.33153(14) 0.0218(6) Uani 1 1 d . . . . .
C56 C 0.6482(2) 0.7838(2) 0.28743(15) 0.0265(7) Uani 1 1 d . . . . .
C57 C 0.7013(2) 0.6851(3) 0.29184(16) 0.0284(7) Uani 1 1 d . . . . .
H57 H 0.7451 0.6613 0.2621 0.034 Uiso 1 1 calc R U . . .
C58 C 0.6915(3) 0.6205(2) 0.33894(17) 0.0307(7) Uani 1 1 d . . . . .
C59 C 0.6300(3) 0.6580(2) 0.38269(15) 0.0282(7) Uani 1 1 d . . . . .
H59 H 0.6236 0.6148 0.4153 0.034 Uiso 1 1 calc R U . . .
C60 C 0.5774(3) 0.7566(2) 0.38060(14) 0.0257(7) Uani 1 1 d . . . . .
C61 C 0.6623(3) 0.8506(3) 0.23557(17) 0.0356(8) Uani 1 1 d . . . . .
H61A H 0.6943 0.8116 0.2059 0.053 Uiso 1 1 calc R U . . .
H61B H 0.7044 0.8887 0.2441 0.053 Uiso 1 1 calc R U . . .
H61C H 0.5973 0.8948 0.2231 0.053 Uiso 1 1 calc R U . . .
C62 C 0.7473(3) 0.5128(3) 0.3419(2) 0.0450(10) Uani 1 1 d . . . . .
H62A H 0.7089 0.4809 0.3234 0.068 Uiso 1 1 calc R U . . .
H62B H 0.7565 0.4836 0.3812 0.068 Uiso 1 1 calc R U . . .
H62C H 0.8125 0.5042 0.3231 0.068 Uiso 1 1 calc R U . . .
C63 C 0.5188(3) 0.7931(3) 0.43162(15) 0.0350(8) Uani 1 1 d . . . . .
H63A H 0.5373 0.8485 0.4406 0.052 Uiso 1 1 calc R U . . .
H63B H 0.5336 0.7407 0.4633 0.052 Uiso 1 1 calc R U . . .
H63C H 0.4474 0.8137 0.4241 0.052 Uiso 1 1 calc R U . . .
C64A C 0.2808(9) 1.121(3) 0.3419(9) 0.0250(10) Uani 0.417(19) 1 d DG U P B 3
C65A C 0.2559(9) 1.136(2) 0.3973(8) 0.0315(15) Uani 0.417(19) 1 d DG U P B 3
C66A C 0.1603(10) 1.1925(16) 0.4113(7) 0.0347(19) Uani 0.417(19) 1 d DG U P B 3
H66A H 0.1434 1.2028 0.4491 0.042 Uiso 0.417(19) 1 calc R U P B 3
C67A C 0.0895(8) 1.2339(15) 0.3699(7) 0.033(2) Uani 0.417(19) 1 d DG U P B 3
C68A C 0.1144(10) 1.219(2) 0.3144(7) 0.0336(16) Uani 0.417(19) 1 d DG U P B 3
H68A H 0.0662 1.2469 0.2862 0.040 Uiso 0.417(19) 1 calc R U P B 3
C69A C 0.2100(11) 1.162(3) 0.3004(8) 0.0254(13) Uani 0.417(19) 1 d DG U P B 3
C70A C 0.3326(15) 1.100(2) 0.4429(11) 0.041(2) Uani 0.417(19) 1 d D U P B 3
H70A H 0.3005 1.1160 0.4789 0.062 Uiso 0.417(19) 1 calc R U P B 3
H70B H 0.3852 1.1309 0.4342 0.062 Uiso 0.417(19) 1 calc R U P B 3
H70C H 0.3618 1.0289 0.4451 0.062 Uiso 0.417(19) 1 calc R U P B 3
C71A C -0.0179(9) 1.2852(15) 0.3860(8) 0.048(3) Uani 0.417(19) 1 d D U P B 3
H71A H -0.0578 1.3087 0.3523 0.071 Uiso 0.417(19) 1 calc R U P B 3
H71B H -0.0202 1.3406 0.4052 0.071 Uiso 0.417(19) 1 calc R U P B 3
H71C H -0.0448 1.2395 0.4110 0.071 Uiso 0.417(19) 1 calc R U P B 3
C72A C 0.2413(19) 1.158(3) 0.2397(8) 0.0302(15) Uani 0.417(19) 1 d D U P B 3
H72A H 0.3108 1.1173 0.2371 0.045 Uiso 0.417(19) 1 calc R U P B 3
H72B H 0.2348 1.2241 0.2208 0.045 Uiso 0.417(19) 1 calc R U P B 3
H72C H 0.1985 1.1302 0.2217 0.045 Uiso 0.417(19) 1 calc R U P B 3
C64B C 0.2797(6) 1.1254(19) 0.3393(6) 0.0250(10) Uani 0.583(19) 1 d D . P B 4
C65B C 0.2420(8) 1.1510(14) 0.3926(6) 0.0315(15) Uani 0.583(19) 1 d D . P B 4
C66B C 0.1415(8) 1.2032(11) 0.3991(5) 0.0347(19) Uani 0.583(19) 1 d D . P B 4
H66B H 0.1170 1.2188 0.4352 0.042 Uiso 0.583(19) 1 calc R U P B 4
C67B C 0.0765(7) 1.2330(11) 0.3551(5) 0.033(2) Uani 0.583(19) 1 d D . P B 4
C68B C 0.1162(8) 1.2143(16) 0.3024(5) 0.0336(16) Uani 0.583(19) 1 d D . P B 4
H68B H 0.0737 1.2361 0.2711 0.040 Uiso 0.583(19) 1 calc R U P B 4
C69B C 0.2170(8) 1.164(2) 0.2938(6) 0.0254(13) Uani 0.583(19) 1 d D . P B 4
C70B C 0.3085(11) 1.1223(13) 0.4426(7) 0.041(2) Uani 0.583(19) 1 d D . P B 4
H70D H 0.3762 1.0860 0.4314 0.062 Uiso 0.583(19) 1 calc R U P B 4
H70E H 0.2827 1.0811 0.4717 0.062 Uiso 0.583(19) 1 calc R U P B 4
H70F H 0.3097 1.1810 0.4573 0.062 Uiso 0.583(19) 1 calc R U P B 4
C71B C -0.0339(7) 1.2833(10) 0.3646(6) 0.048(3) Uani 0.583(19) 1 d D . P B 4
H71D H -0.0680 1.2994 0.3289 0.071 Uiso 0.583(19) 1 calc R U P B 4
H71E H -0.0424 1.3432 0.3808 0.071 Uiso 0.583(19) 1 calc R U P B 4
H71F H -0.0624 1.2397 0.3904 0.071 Uiso 0.583(19) 1 calc R U P B 4
C72B C 0.2568(13) 1.1542(18) 0.2349(6) 0.0302(15) Uani 0.583(19) 1 d D . P B 4
H72D H 0.2028 1.1861 0.2085 0.045 Uiso 0.583(19) 1 calc R U P B 4
H72E H 0.2838 1.0850 0.2306 0.045 Uiso 0.583(19) 1 calc R U P B 4
H72F H 0.3097 1.1851 0.2273 0.045 Uiso 0.583(19) 1 calc R U P B 4
C73 C 0.0271(2) 0.7781(2) 0.36245(12) 0.0189(6) Uani 1 1 d . . . . .
C74 C 0.0134(2) 0.8218(2) 0.41157(13) 0.0215(6) Uani 1 1 d . . . . .
C75 C -0.0813(3) 0.8484(2) 0.43708(14) 0.0294(7) Uani 1 1 d . . . . .
H75 H -0.0915 0.8806 0.4693 0.035 Uiso 1 1 calc R U . . .
C76 C -0.1600(3) 0.8284(3) 0.41615(15) 0.0320(7) Uani 1 1 d . . . . .
H76 H -0.2248 0.8500 0.4326 0.038 Uiso 1 1 calc R U . . .
C77 C -0.1443(2) 0.7770(3) 0.37122(14) 0.0281(7) Uani 1 1 d . . . . .
H77 H -0.1975 0.7594 0.3584 0.034 Uiso 1 1 calc R U . . .
C78 C -0.0511(2) 0.7504(2) 0.34432(12) 0.0218(6) Uani 1 1 d . . . . .
C79 C 0.0972(3) 0.8347(2) 0.44097(13) 0.0241(6) Uani 1 1 d . . . . .
C80 C 0.1098(3) 0.9267(3) 0.43911(15) 0.0314(7) Uani 1 1 d . . . . .
C81 C 0.1826(3) 0.9366(3) 0.47133(16) 0.0385(9) Uani 1 1 d . . . . .
H81 H 0.1920 0.9988 0.4694 0.046 Uiso 1 1 calc R U . . .
C82 C 0.2419(3) 0.8595(3) 0.50604(15) 0.0375(8) Uani 1 1 d . . . . .
C83 C 0.2293(3) 0.7681(3) 0.50756(15) 0.0353(8) Uani 1 1 d . . . . .
H83 H 0.2704 0.7139 0.5308 0.042 Uiso 1 1 calc R U . . .
C84 C 0.1575(3) 0.7549(2) 0.47564(14) 0.0276(7) Uani 1 1 d . . . . .
C85 C 0.0424(4) 1.0147(3) 0.40445(19) 0.0470(11) Uani 1 1 d . . . . .
H85A H 0.0829 1.0458 0.3782 0.071 Uiso 1 1 calc R U . . .
H85B H 0.0035 1.0611 0.4291 0.071 Uiso 1 1 calc R U . . .
H85C H -0.0028 0.9942 0.3835 0.071 Uiso 1 1 calc R U . . .
C86 C 0.3181(4) 0.8725(4) 0.5428(2) 0.0565(13) Uani 1 1 d . . . . .
H86A H 0.3833 0.8257 0.5362 0.085 Uiso 1 1 calc R U . . .
H86B H 0.2979 0.8614 0.5822 0.085 Uiso 1 1 calc R U . . .
H86C H 0.3224 0.9389 0.5337 0.085 Uiso 1 1 calc R U . . .
C87 C 0.1462(3) 0.6546(3) 0.47891(17) 0.0379(9) Uani 1 1 d . . . . .
H87A H 0.0757 0.6589 0.4843 0.057 Uiso 1 1 calc R U . . .
H87B H 0.1840 0.6119 0.5105 0.057 Uiso 1 1 calc R U . . .
H87C H 0.1717 0.6278 0.4441 0.057 Uiso 1 1 calc R U . . .
C88 C -0.0345(2) 0.6833(3) 0.30146(13) 0.0247(6) Uani 1 1 d . . . . .
C89 C -0.0437(3) 0.7162(3) 0.24409(14) 0.0310(7) Uani 1 1 d . . . . .
C90 C -0.0269(3) 0.6482(4) 0.20687(16) 0.0444(10) Uani 1 1 d . . . . .
H90 H -0.0345 0.6707 0.1680 0.053 Uiso 1 1 calc R U . . .
C91 C 0.0005(4) 0.5495(4) 0.22464(19) 0.0512(12) Uani 1 1 d . . . . .
C92 C 0.0094(3) 0.5170(3) 0.28151(17) 0.0415(9) Uani 1 1 d . . . . .
H92 H 0.0287 0.4490 0.2942 0.050 Uiso 1 1 calc R U . . .
C93 C -0.0093(3) 0.5828(3) 0.32039(14) 0.0288(7) Uani 1 1 d . . . . .
C94 C -0.0680(3) 0.8234(3) 0.22298(16) 0.0401(9) Uani 1 1 d . . . . .
H94A H -0.1072 0.8387 0.1890 0.060 Uiso 1 1 calc R U . . .
H94B H -0.0061 0.8402 0.2145 0.060 Uiso 1 1 calc R U . . .
H94C H -0.1066 0.8612 0.2517 0.060 Uiso 1 1 calc R U . . .
C95 C 0.0247(7) 0.4773(5) 0.1831(3) 0.092(2) Uani 1 1 d . . . . .
H95A H -0.0096 0.5085 0.1481 0.138 Uiso 1 1 calc R U . . .
H95B H 0.0027 0.4210 0.1984 0.138 Uiso 1 1 calc R U . . .
H95C H 0.0968 0.4557 0.1758 0.138 Uiso 1 1 calc R U . . .
C96 C -0.0036(3) 0.5455(3) 0.38192(16) 0.0378(8) Uani 1 1 d . . . . .
H96A H 0.0113 0.4745 0.3873 0.057 Uiso 1 1 calc R U . . .
H96B H -0.0676 0.5749 0.4003 0.057 Uiso 1 1 calc R U . . .
H96C H 0.0491 0.5629 0.3982 0.057 Uiso 1 1 calc R U . . .
C1S C 0.9296(18) 0.3299(18) 0.0922(7) 0.143(7) Uani 0.497(11) 1 d D U P C 5
H1S1 H 0.9266 0.3293 0.0519 0.215 Uiso 0.497(11) 1 calc R U P C 5
H1S2 H 0.9993 0.3123 0.1030 0.215 Uiso 0.497(11) 1 calc R U P C 5
H1S3 H 0.8936 0.3952 0.1014 0.215 Uiso 0.497(11) 1 calc R U P C 5
C2S C 0.8830(19) 0.2585(16) 0.1231(7) 0.129(5) Uani 0.497(11) 1 d D U P C 5
H2S1 H 0.9026 0.1981 0.1054 0.155 Uiso 0.497(11) 1 calc R U P C 5
H2S2 H 0.8095 0.2860 0.1226 0.155 Uiso 0.497(11) 1 calc R U P C 5
C3S C 0.9210(15) 0.2347(13) 0.1868(6) 0.111(5) Uani 0.497(11) 1 d D U P C 5
H3S1 H 0.9947 0.2142 0.1874 0.134 Uiso 0.497(11) 1 calc R U P C 5
H3S2 H 0.8945 0.2929 0.2062 0.134 Uiso 0.497(11) 1 calc R U P C 5
C4S C 0.8828(19) 0.1543(18) 0.2142(9) 0.095(5) Uani 0.497(11) 1 d D U P C 5
H4S1 H 0.9234 0.0923 0.2013 0.114 Uiso 0.497(11) 1 calc R U P C 5
H4S2 H 0.8132 0.1673 0.2029 0.114 Uiso 0.497(11) 1 calc R U P C 5
C5S C 0.8862(9) 0.1444(10) 0.2771(6) 0.083(4) Uani 0.497(11) 1 d D U P C 5
H5S1 H 0.9561 0.1290 0.2884 0.099 Uiso 0.497(11) 1 calc R U P C 5
H5S2 H 0.8476 0.2072 0.2898 0.099 Uiso 0.497(11) 1 calc R U P C 5
C6S C 0.8445(14) 0.0662(13) 0.3047(9) 0.088(6) Uani 0.497(11) 1 d D U P C 5
H6S1 H 0.7881 0.0657 0.2833 0.132 Uiso 0.497(11) 1 calc R U P C 5
H6S2 H 0.8218 0.0786 0.3428 0.132 Uiso 0.497(11) 1 calc R U P C 5
H6S3 H 0.8961 0.0028 0.3060 0.132 Uiso 0.497(11) 1 calc R U P C 5
C1T C 0.861(2) 0.3560(16) 0.0901(9) 0.192(10) Uani 0.503(11) 1 d D U P C 6
H1T1 H 0.8620 0.4233 0.0889 0.288 Uiso 0.503(11) 1 calc R U P C 6
H1T2 H 0.7926 0.3552 0.0879 0.288 Uiso 0.503(11) 1 calc R U P C 6
H1T3 H 0.9007 0.3277 0.0584 0.288 Uiso 0.503(11) 1 calc R U P C 6
C2T C 0.9052(18) 0.2976(13) 0.1434(7) 0.131(6) Uani 0.503(11) 1 d D U P C 6
H2T1 H 0.8921 0.3391 0.1737 0.157 Uiso 0.503(11) 1 calc R U P C 6
H2T2 H 0.9781 0.2684 0.1389 0.157 Uiso 0.503(11) 1 calc R U P C 6
C3T C 0.8514(15) 0.2138(11) 0.1577(6) 0.128(6) Uani 0.503(11) 1 d D U P C 6
H3T1 H 0.7781 0.2426 0.1562 0.153 Uiso 0.503(11) 1 calc R U P C 6
H3T2 H 0.8732 0.1661 0.1307 0.153 Uiso 0.503(11) 1 calc R U P C 6
C4T C 0.882(2) 0.1659(15) 0.2153(8) 0.108(6) Uani 0.503(11) 1 d D U P C 6
H4T1 H 0.8618 0.2145 0.2418 0.130 Uiso 0.503(11) 1 calc R U P C 6
H4T2 H 0.9553 0.1366 0.2164 0.130 Uiso 0.503(11) 1 calc R U P C 6
C5T C 0.8319(12) 0.0879(9) 0.2316(6) 0.097(5) Uani 0.503(11) 1 d D U P C 6
H5T1 H 0.7594 0.1164 0.2255 0.116 Uiso 0.503(11) 1 calc R U P C 6
H5T2 H 0.8582 0.0360 0.2074 0.116 Uiso 0.503(11) 1 calc R U P C 6
C6T C 0.849(2) 0.0445(14) 0.2912(7) 0.091(7) Uani 0.503(11) 1 d D U P C 6
H6T1 H 0.8804 -0.0261 0.2934 0.136 Uiso 0.503(11) 1 calc R U P C 6
H6T2 H 0.7849 0.0575 0.3117 0.136 Uiso 0.503(11) 1 calc R U P C 6
H6T3 H 0.8924 0.0734 0.3077 0.136 Uiso 0.503(11) 1 calc R U P C 6
C1H C 0.7817(10) 0.6111(11) 0.9598(6) 0.073(4) Uani 0.457(5) 1 d . . P A 2
H1H1 H 0.7325 0.6714 0.9688 0.109 Uiso 0.457(5) 1 calc R U P A 2
H1H2 H 0.7545 0.5565 0.9703 0.109 Uiso 0.457(5) 1 calc R U P A 2
H1H3 H 0.7973 0.6174 0.9196 0.109 Uiso 0.457(5) 1 calc R U P A 2
C2H C 0.8728(12) 0.5931(15) 0.9909(7) 0.097(6) Uani 0.457(5) 1 d . . P A 2
H2H1 H 0.8959 0.6511 0.9808 0.117 Uiso 0.457(5) 1 calc R U P A 2
H2H2 H 0.8536 0.5904 1.0311 0.117 Uiso 0.457(5) 1 calc R U P A 2
C3H C 0.9531(10) 0.5132(12) 0.9854(7) 0.080(4) Uani 0.457(5) 1 d . . P A 2
H3H1 H 0.9710 0.5172 0.9450 0.095 Uiso 0.457(5) 1 calc R U P A 2
H3H2 H 0.9280 0.4562 0.9945 0.095 Uiso 0.457(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.175(3) . ?
Sn1 As2 2.6398(4) . ?
Sn1 As1 2.6564(4) . ?
Sn1 As4 2.6695(4) . ?
Sn2 C25 2.199(3) . ?
Sn2 As2 2.6501(4) . ?
Sn2 As1 2.6775(4) . ?
Sn2 As3 2.6788(4) . ?
Sn3 C49 2.207(3) . ?
Sn3 As2 2.6697(4) . ?
Sn3 As4 2.6766(4) . ?
Sn3 As3 2.6834(4) . ?
Sn4 C73 2.190(3) . ?
Sn4 As4 2.6531(4) . ?
Sn4 As1 2.6679(4) . ?
Sn4 As3 2.6781(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.412(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.495(5) . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.500(5) . ?
C7 C12 1.395(6) . ?
C7 C8 1.408(5) . ?
C8 C9 1.394(6) . ?
C8 C13 1.493(7) . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(7) . ?
C10 C14 1.513(6) . ?
C11 C12 1.399(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(5) . ?
C16 C21 1.404(5) . ?
C17 C18 1.395(5) . ?
C17 C22 1.501(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 C23 1.509(5) . ?
C20 C21 1.397(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.510(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.403(6) . ?
C25 C26 1.418(5) . ?
C26 C27 1.402(5) . ?
C26 C31 1.497(6) . ?
C27 C28 1.374(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(5) . ?
C29 H29 0.9500 . ?
C30 C40A 1.509(7) . ?
C30 C40B 1.527(8) . ?
C31 C32 1.403(6) . ?
C31 C36 1.410(5) . ?
C32 C33 1.392(6) . ?
C32 C37 1.507(5) . ?
C33 C34 1.394(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(8) . ?
C34 C38 1.510(7) . ?
C35 C36 1.388(7) . ?
C35 H35 0.9500 . ?
C36 C39 1.511(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C45A 1.378(11) . ?
C40A C41A 1.403(11) . ?
C41A C42A 1.393(11) . ?
C41A C46A 1.494(11) . ?
C42A C43A 1.372(13) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.378(13) . ?
C43A C47A 1.520(10) . ?
C44A C45A 1.404(10) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.509(11) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C40B C45B 1.404(12) . ?
C40B C41B 1.423(12) . ?
C41B C42B 1.396(13) . ?
C41B C46B 1.498(12) . ?
C42B C43B 1.377(15) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.377(14) . ?
C43B C47B 1.515(12) . ?
C44B C45B 1.411(12) . ?
C44B H44B 0.9500 . ?
C45B C48B 1.507(13) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.405(5) . ?
C49 C54 1.418(4) . ?
C50 C51 1.395(4) . ?
C50 C55 1.503(4) . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(5) . ?
C53 H53 0.9500 . ?
C54 C64A 1.493(7) . ?
C54 C64B 1.511(6) . ?
C55 C56 1.405(5) . ?
C55 C60 1.408(5) . ?
C56 C57 1.391(5) . ?
C56 C61 1.509(5) . ?
C57 C58 1.393(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(5) . ?
C58 C62 1.514(5) . ?
C59 C60 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C63 1.508(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64A C69A 1.395(3) . ?
C64A C65A 1.395(3) . ?
C65A C66A 1.395(3) . ?
C65A C70A 1.515(8) . ?
C66A C67A 1.395(3) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.395(3) . ?
C67A C71A 1.522(8) . ?
C68A C69A 1.395(3) . ?
C68A H68A 0.9500 . ?
C69A C72A 1.510(7) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C64B C69B 1.394(6) . ?
C64B C65B 1.418(6) . ?
C65B C66B 1.396(7) . ?
C65B C70B 1.510(8) . ?
C66B C67B 1.382(7) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.388(7) . ?
C67B C71B 1.521(7) . ?
C68B C69B 1.400(6) . ?
C68B H68B 0.9500 . ?
C69B C72B 1.506(6) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C78 1.404(4) . ?
C73 C74 1.405(4) . ?
C74 C75 1.400(5) . ?
C74 C79 1.494(5) . ?
C75 C76 1.377(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.378(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(4) . ?
C77 H77 0.9500 . ?
C78 C88 1.488(5) . ?
C79 C80 1.400(5) . ?
C79 C84 1.403(5) . ?
C80 C81 1.385(6) . ?
C80 C85 1.509(6) . ?
C81 C82 1.376(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(5) . ?
C82 C86 1.513(6) . ?
C83 C84 1.390(5) . ?
C83 H83 0.9500 . ?
C84 C87 1.508(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.399(5) . ?
C88 C93 1.406(5) . ?
C89 C90 1.393(6) . ?
C89 C94 1.506(6) . ?
C90 C91 1.377(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(6) . ?
C91 C95 1.510(6) . ?
C92 C93 1.397(5) . ?
C92 H92 0.9500 . ?
C93 C96 1.504(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S C2S 1.48(2) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.616(17) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.489(19) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.51(2) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.492(16) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.49(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.613(17) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.488(19) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.51(2) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.486(17) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
C1H C2H 1.465(19) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H C3H 1.37(2) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C3H 1.46(3) 2_767 ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?

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
C1 Sn1 As2 120.08(8) . . ?
C1 Sn1 As1 115.64(8) . . ?
As2 Sn1 As1 100.387(12) . . ?
C1 Sn1 As4 118.69(9) . . ?
As2 Sn1 As4 97.674(11) . . ?
As1 Sn1 As4 100.725(12) . . ?
C25 Sn2 As2 108.07(9) . . ?
C25 Sn2 As1 118.12(11) . . ?
As2 Sn2 As1 99.579(12) . . ?
C25 Sn2 As3 129.71(10) . . ?
As2 Sn2 As3 99.562(12) . . ?
As1 Sn2 As3 96.823(12) . . ?
C49 Sn3 As2 111.05(9) . . ?
C49 Sn3 As4 125.53(8) . . ?
As2 Sn3 As4 96.774(11) . . ?
C49 Sn3 As3 120.04(8) . . ?
As2 Sn3 As3 98.954(12) . . ?
As4 Sn3 As3 99.320(12) . . ?
C73 Sn4 As4 117.56(8) . . ?
C73 Sn4 As1 124.20(8) . . ?
As4 Sn4 As1 100.851(12) . . ?
C73 Sn4 As3 112.87(8) . . ?
As4 Sn4 As3 100.047(12) . . ?
As1 Sn4 As3 97.072(12) . . ?
Sn1 As1 Sn4 78.611(11) . . ?
Sn1 As1 Sn2 79.057(11) . . ?
Sn4 As1 Sn2 81.693(11) . . ?
Sn1 As2 Sn2 79.845(11) . . ?
Sn1 As2 Sn3 81.793(11) . . ?
Sn2 As2 Sn3 80.665(11) . . ?
Sn4 As3 Sn2 81.480(11) . . ?
Sn4 As3 Sn3 79.459(11) . . ?
Sn2 As3 Sn3 79.900(11) . . ?
Sn4 As4 Sn1 78.640(10) . . ?
Sn4 As4 Sn3 80.027(10) . . ?
Sn1 As4 Sn3 81.119(10) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 Sn1 121.5(2) . . ?
C6 C1 Sn1 119.4(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 116.2(3) . . ?
C1 C2 C7 124.1(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C16 115.4(3) . . ?
C1 C6 C16 124.6(3) . . ?
C12 C7 C8 119.2(4) . . ?
C12 C7 C2 119.0(3) . . ?
C8 C7 C2 121.1(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C13 120.1(4) . . ?
C7 C8 C13 121.0(4) . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C14 121.6(5) . . ?
C11 C10 C14 120.5(5) . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 C15 121.5(4) . . ?
C11 C12 C15 118.8(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0(3) . . ?
C17 C16 C6 120.8(3) . . ?
C21 C16 C6 118.4(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C22 119.6(3) . . ?
C16 C17 C22 121.3(3) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C23 121.5(3) . . ?
C20 C19 C23 120.7(3) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.9(3) . . ?
C20 C21 C24 118.8(3) . . ?
C16 C21 C24 122.3(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.7(3) . . ?
C30 C25 Sn2 120.8(3) . . ?
C26 C25 Sn2 118.8(3) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C31 114.7(3) . . ?
C25 C26 C31 125.5(3) . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 C40A 121.7(6) . . ?
C29 C30 C40A 116.8(7) . . ?
C25 C30 C40B 132.8(8) . . ?
C29 C30 C40B 107.5(8) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 C26 120.2(3) . . ?
C36 C31 C26 119.4(4) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 C37 118.9(4) . . ?
C31 C32 C37 121.7(4) . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 117.9(4) . . ?
C35 C34 C38 120.8(4) . . ?
C33 C34 C38 121.3(5) . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C39 120.0(4) . . ?
C31 C36 C39 121.1(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45A C40A C41A 123.7(7) . . ?
C45A C40A C30 113.6(7) . . ?
C41A C40A C30 120.6(8) . . ?
C42A C41A C40A 116.1(8) . . ?
C42A C41A C46A 120.5(8) . . ?
C40A C41A C46A 123.4(8) . . ?
C43A C42A C41A 122.1(9) . . ?
C43A C42A H42A 118.9 . . ?
C41A C42A H42A 118.9 . . ?
C42A C43A C44A 119.9(8) . . ?
C42A C43A C47A 119.6(10) . . ?
C44A C43A C47A 120.5(11) . . ?
C43A C44A C45A 120.8(9) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C40A C45A C44A 117.3(9) . . ?
C40A C45A C48A 122.2(10) . . ?
C44A C45A C48A 120.5(10) . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45B C40B C41B 116.2(8) . . ?
C45B C40B C30 128.1(9) . . ?
C41B C40B C30 115.0(9) . . ?
C42B C41B C40B 121.0(10) . . ?
C42B C41B C46B 118.2(10) . . ?
C40B C41B C46B 120.7(10) . . ?
C43B C42B C41B 122.0(11) . . ?
C43B C42B H42B 119.0 . . ?
C41B C42B H42B 119.0 . . ?
C42B C43B C44B 117.7(10) . . ?
C42B C43B C47B 120.9(11) . . ?
C44B C43B C47B 121.2(12) . . ?
C43B C44B C45B 122.0(11) . . ?
C43B C44B H44B 119.0 . . ?
C45B C44B H44B 119.0 . . ?
C40B C45B C44B 120.7(10) . . ?
C40B C45B C48B 120.7(12) . . ?
C44B C45B C48B 118.6(12) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50 C49 C54 118.6(3) . . ?
C50 C49 Sn3 113.8(2) . . ?
C54 C49 Sn3 127.0(2) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 C55 116.1(3) . . ?
C49 C50 C55 123.1(3) . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 121.6(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C49 118.9(3) . . ?
C53 C54 C64A 115.5(16) . . ?
C49 C54 C64A 125.2(17) . . ?
C53 C54 C64B 114.1(12) . . ?
C49 C54 C64B 126.9(12) . . ?
C56 C55 C60 119.6(3) . . ?
C56 C55 C50 120.1(3) . . ?
C60 C55 C50 119.8(3) . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 C61 119.1(3) . . ?
C55 C56 C61 121.2(3) . . ?
C56 C57 C58 121.4(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 118.0(3) . . ?
C59 C58 C62 121.5(4) . . ?
C57 C58 C62 120.5(4) . . ?
C58 C59 C60 122.5(3) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C55 118.7(3) . . ?
C59 C60 C63 119.3(3) . . ?
C55 C60 C63 122.0(3) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69A C64A C65A 120.0 . . ?
C69A C64A C54 125.0(11) . . ?
C65A C64A C54 114.6(11) . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A C70A 121.8(7) . . ?
C66A C65A C70A 118.0(7) . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A C71A 119.9(7) . . ?
C68A C67A C71A 119.7(7) . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C64A C69A C68A 120.0 . . ?
C64A C69A C72A 119.6(7) . . ?
C68A C69A C72A 119.8(8) . . ?
C65A C70A H70A 109.5 . . ?
C65A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C65A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67A C71A H71A 109.5 . . ?
C67A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C67A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C69B C64B C65B 117.8(5) . . ?
C69B C64B C54 121.5(9) . . ?
C65B C64B C54 120.2(9) . . ?
C66B C65B C64B 119.6(5) . . ?
C66B C65B C70B 119.2(6) . . ?
C64B C65B C70B 121.1(6) . . ?
C67B C66B C65B 122.5(5) . . ?
C67B C66B H66B 118.7 . . ?
C65B C66B H66B 118.7 . . ?
C66B C67B C68B 117.2(5) . . ?
C66B C67B C71B 120.9(6) . . ?
C68B C67B C71B 121.9(7) . . ?
C67B C68B C69B 122.1(6) . . ?
C67B C68B H68B 119.0 . . ?
C69B C68B H68B 119.0 . . ?
C64B C69B C68B 120.3(5) . . ?
C64B C69B C72B 120.7(6) . . ?
C68B C69B C72B 119.1(6) . . ?
C65B C70B H70D 109.5 . . ?
C65B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C65B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C67B C71B H71D 109.5 . . ?
C67B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C67B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69B C72B H72D 109.5 . . ?
C69B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C69B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C78 C73 C74 118.9(3) . . ?
C78 C73 Sn4 121.4(2) . . ?
C74 C73 Sn4 119.1(2) . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 C79 117.5(3) . . ?
C73 C74 C79 123.0(3) . . ?
C76 C75 C74 121.0(3) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C77 119.6(3) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 120.8(3) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C77 C78 C73 119.7(3) . . ?
C77 C78 C88 118.3(3) . . ?
C73 C78 C88 121.6(3) . . ?
C80 C79 C84 119.7(3) . . ?
C80 C79 C74 121.1(3) . . ?
C84 C79 C74 118.9(3) . . ?
C81 C80 C79 118.9(3) . . ?
C81 C80 C85 120.3(3) . . ?
C79 C80 C85 120.7(3) . . ?
C82 C81 C80 122.4(3) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C81 C82 C83 118.4(4) . . ?
C81 C82 C86 121.6(4) . . ?
C83 C82 C86 120.0(4) . . ?
C84 C83 C82 121.1(4) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C79 119.5(3) . . ?
C83 C84 C87 119.2(3) . . ?
C79 C84 C87 121.3(3) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.6(3) . . ?
C89 C88 C78 122.8(3) . . ?
C93 C88 C78 117.6(3) . . ?
C90 C89 C88 119.0(4) . . ?
C90 C89 C94 120.7(3) . . ?
C88 C89 C94 120.3(3) . . ?
C91 C90 C89 122.1(4) . . ?
C91 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
C90 C91 C92 118.8(4) . . ?
C90 C91 C95 120.9(5) . . ?
C92 C91 C95 120.3(5) . . ?
C91 C92 C93 120.9(4) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C92 C93 C88 119.5(3) . . ?
C92 C93 C96 119.7(3) . . ?
C88 C93 C96 120.8(3) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 107.8(13) . . ?
C1S C2S H2S1 110.1 . . ?
C3S C2S H2S1 110.1 . . ?
C1S C2S H2S2 110.1 . . ?
C3S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.5 . . ?
C4S C3S C2S 105.9(14) . . ?
C4S C3S H3S1 110.5 . . ?
C2S C3S H3S1 110.5 . . ?
C4S C3S H3S2 110.5 . . ?
C2S C3S H3S2 110.5 . . ?
H3S1 C3S H3S2 108.7 . . ?
C3S C4S C5S 111.5(19) . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
C6S C5S C4S 111.6(15) . . ?
C6S C5S H5S1 109.3 . . ?
C4S C5S H5S1 109.3 . . ?
C6S C5S H5S2 109.3 . . ?
C4S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 108.0 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 105.6(14) . . ?
C1T C2T H2T1 110.6 . . ?
C3T C2T H2T1 110.6 . . ?
C1T C2T H2T2 110.6 . . ?
C3T C2T H2T2 110.6 . . ?
H2T1 C2T H2T2 108.7 . . ?
C4T C3T C2T 105.8(15) . . ?
C4T C3T H3T1 110.6 . . ?
C2T C3T H3T1 110.6 . . ?
C4T C3T H3T2 110.6 . . ?
C2T C3T H3T2 110.6 . . ?
H3T1 C3T H3T2 108.7 . . ?
C3T C4T C5T 108(2) . . ?
C3T C4T H4T1 110.0 . . ?
C5T C4T H4T1 110.0 . . ?
C3T C4T H4T2 110.0 . . ?
C5T C4T H4T2 110.0 . . ?
H4T1 C4T H4T2 108.4 . . ?
C6T C5T C4T 111.6(16) . . ?
C6T C5T H5T1 109.3 . . ?
C4T C5T H5T1 109.3 . . ?
C6T C5T H5T2 109.3 . . ?
C4T C5T H5T2 109.3 . . ?
H5T1 C5T H5T2 108.0 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C3H C2H C1H 120.9(15) . . ?
C3H C2H H2H1 107.1 . . ?
C1H C2H H2H1 107.1 . . ?
C3H C2H H2H2 107.1 . . ?
C1H C2H H2H2 107.1 . . ?
H2H1 C2H H2H2 106.8 . . ?
C2H C3H C3H 125.9(17) . 2_767 ?
C2H C3H H3H1 105.8 . . ?
C3H C3H H3H1 105.8 2_767 . ?
C2H C3H H3H2 105.8 . . ?
C3H C3H H3H2 105.8 2_767 . ?
H3H1 C3H H3H2 106.2 . . ?

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
C6 C1 C2 C3 -6.5(6) . . . . ?
Sn1 C1 C2 C3 168.4(3) . . . . ?
C6 C1 C2 C7 165.8(3) . . . . ?
Sn1 C1 C2 C7 -19.3(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C7 C2 C3 C4 -172.3(5) . . . . ?
C2 C3 C4 C5 4.4(9) . . . . ?
C3 C4 C5 C6 -3.3(8) . . . . ?
C4 C5 C6 C1 -2.8(7) . . . . ?
C4 C5 C6 C16 170.1(4) . . . . ?
C2 C1 C6 C5 7.6(5) . . . . ?
Sn1 C1 C6 C5 -167.4(3) . . . . ?
C2 C1 C6 C16 -164.5(3) . . . . ?
Sn1 C1 C6 C16 20.4(4) . . . . ?
C3 C2 C7 C12 96.6(5) . . . . ?
C1 C2 C7 C12 -75.9(5) . . . . ?
C3 C2 C7 C8 -73.9(5) . . . . ?
C1 C2 C7 C8 113.5(4) . . . . ?
C12 C7 C8 C9 1.8(5) . . . . ?
C2 C7 C8 C9 172.4(3) . . . . ?
C12 C7 C8 C13 -178.7(4) . . . . ?
C2 C7 C8 C13 -8.1(5) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C13 C8 C9 C10 -179.8(4) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C8 C9 C10 C14 177.7(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C14 C10 C11 C12 -177.9(4) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
C2 C7 C12 C11 -172.8(3) . . . . ?
C8 C7 C12 C15 175.7(3) . . . . ?
C2 C7 C12 C15 5.0(5) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C10 C11 C12 C15 -177.1(4) . . . . ?
C5 C6 C16 C17 75.4(4) . . . . ?
C1 C6 C16 C17 -112.2(4) . . . . ?
C5 C6 C16 C21 -94.1(4) . . . . ?
C1 C6 C16 C21 78.3(4) . . . . ?
C21 C16 C17 C18 0.2(5) . . . . ?
C6 C16 C17 C18 -169.1(3) . . . . ?
C21 C16 C17 C22 179.8(3) . . . . ?
C6 C16 C17 C22 10.4(5) . . . . ?
C16 C17 C18 C19 2.0(5) . . . . ?
C22 C17 C18 C19 -177.5(3) . . . . ?
C17 C18 C19 C20 -2.8(5) . . . . ?
C17 C18 C19 C23 176.5(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C23 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C16 0.7(5) . . . . ?
C19 C20 C21 C24 178.5(3) . . . . ?
C17 C16 C21 C20 -1.5(5) . . . . ?
C6 C16 C21 C20 168.1(3) . . . . ?
C17 C16 C21 C24 -179.2(3) . . . . ?
C6 C16 C21 C24 -9.6(5) . . . . ?
C30 C25 C26 C27 -5.2(6) . . . . ?
Sn2 C25 C26 C27 160.0(3) . . . . ?
C30 C25 C26 C31 168.9(4) . . . . ?
Sn2 C25 C26 C31 -25.9(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C31 C26 C27 C28 -175.1(4) . . . . ?
C26 C27 C28 C29 4.6(7) . . . . ?
C27 C28 C29 C30 -3.2(8) . . . . ?
C26 C25 C30 C29 6.6(6) . . . . ?
Sn2 C25 C30 C29 -158.3(3) . . . . ?
C26 C25 C30 C40A -157.8(7) . . . . ?
Sn2 C25 C30 C40A 37.3(8) . . . . ?
C26 C25 C30 C40B -174.6(8) . . . . ?
Sn2 C25 C30 C40B 20.6(9) . . . . ?
C28 C29 C30 C25 -2.5(7) . . . . ?
C28 C29 C30 C40A 162.7(6) . . . . ?
C28 C29 C30 C40B 178.4(7) . . . . ?
C27 C26 C31 C32 -69.6(5) . . . . ?
C25 C26 C31 C32 116.1(4) . . . . ?
C27 C26 C31 C36 100.1(4) . . . . ?
C25 C26 C31 C36 -74.2(5) . . . . ?
C36 C31 C32 C33 4.5(5) . . . . ?
C26 C31 C32 C33 174.2(3) . . . . ?
C36 C31 C32 C37 -173.8(3) . . . . ?
C26 C31 C32 C37 -4.1(5) . . . . ?
C31 C32 C33 C34 -3.3(5) . . . . ?
C37 C32 C33 C34 175.0(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C32 C33 C34 C38 178.2(4) . . . . ?
C33 C34 C35 C36 4.0(6) . . . . ?
C38 C34 C35 C36 -175.1(4) . . . . ?
C34 C35 C36 C31 -2.8(6) . . . . ?
C34 C35 C36 C39 178.5(4) . . . . ?
C32 C31 C36 C35 -1.5(5) . . . . ?
C26 C31 C36 C35 -171.3(3) . . . . ?
C32 C31 C36 C39 177.1(4) . . . . ?
C26 C31 C36 C39 7.3(5) . . . . ?
C25 C30 C40A C45A -125.8(11) . . . . ?
C29 C30 C40A C45A 69.3(15) . . . . ?
C40B C30 C40A C45A 9(4) . . . . ?
C25 C30 C40A C41A 70.2(15) . . . . ?
C29 C30 C40A C41A -94.7(12) . . . . ?
C40B C30 C40A C41A -155(6) . . . . ?
C45A C40A C41A C42A -1(2) . . . . ?
C30 C40A C41A C42A 161.4(10) . . . . ?
C45A C40A C41A C46A -179.5(13) . . . . ?
C30 C40A C41A C46A -17(2) . . . . ?
C40A C41A C42A C43A -0.6(18) . . . . ?
C46A C41A C42A C43A 178.0(11) . . . . ?
C41A C42A C43A C44A 1.5(18) . . . . ?
C41A C42A C43A C47A 179.3(9) . . . . ?
C42A C43A C44A C45A -0.8(17) . . . . ?
C47A C43A C44A C45A -178.7(11) . . . . ?
C41A C40A C45A C44A 2(2) . . . . ?
C30 C40A C45A C44A -161.9(11) . . . . ?
C41A C40A C45A C48A -179.3(15) . . . . ?
C30 C40A C45A C48A 17(2) . . . . ?
C43A C44A C45A C40A -0.6(19) . . . . ?
C43A C44A C45A C48A -179.8(13) . . . . ?
C25 C30 C40B C45B -115.2(19) . . . . ?
C29 C30 C40B C45B 64(2) . . . . ?
C40A C30 C40B C45B -171(7) . . . . ?
C25 C30 C40B C41B 74.8(19) . . . . ?
C29 C30 C40B C41B -106.3(14) . . . . ?
C40A C30 C40B C41B 19(4) . . . . ?
C45B C40B C41B C42B -7(3) . . . . ?
C30 C40B C41B C42B 164.4(13) . . . . ?
C45B C40B C41B C46B 178.8(15) . . . . ?
C30 C40B C41B C46B -10(2) . . . . ?
C40B C41B C42B C43B 2(2) . . . . ?
C46B C41B C42B C43B 176.7(13) . . . . ?
C41B C42B C43B C44B 3(2) . . . . ?
C41B C42B C43B C47B 178.3(12) . . . . ?
C42B C43B C44B C45B -3(2) . . . . ?
C47B C43B C44B C45B -178.4(13) . . . . ?
C41B C40B C45B C44B 7(3) . . . . ?
C30 C40B C45B C44B -163.2(16) . . . . ?
C41B C40B C45B C48B -174.0(18) . . . . ?
C30 C40B C45B C48B 16(3) . . . . ?
C43B C44B C45B C40B -2(2) . . . . ?
C43B C44B C45B C48B 178.6(16) . . . . ?
C54 C49 C50 C51 -4.2(5) . . . . ?
Sn3 C49 C50 C51 167.0(3) . . . . ?
C54 C49 C50 C55 172.3(3) . . . . ?
Sn3 C49 C50 C55 -16.5(4) . . . . ?
C49 C50 C51 C52 -1.3(6) . . . . ?
C55 C50 C51 C52 -178.0(4) . . . . ?
C50 C51 C52 C53 4.6(7) . . . . ?
C51 C52 C53 C54 -2.4(7) . . . . ?
C52 C53 C54 C49 -3.1(6) . . . . ?
C52 C53 C54 C64A 169.3(10) . . . . ?
C52 C53 C54 C64B 172.3(8) . . . . ?
C50 C49 C54 C53 6.2(5) . . . . ?
Sn3 C49 C54 C53 -163.7(3) . . . . ?
C50 C49 C54 C64A -165.3(10) . . . . ?
Sn3 C49 C54 C64A 24.7(11) . . . . ?
C50 C49 C54 C64B -168.5(8) . . . . ?
Sn3 C49 C54 C64B 21.6(9) . . . . ?
C51 C50 C55 C56 -68.4(4) . . . . ?
C49 C50 C55 C56 115.0(4) . . . . ?
C51 C50 C55 C60 103.8(4) . . . . ?
C49 C50 C55 C60 -72.8(4) . . . . ?
C60 C55 C56 C57 2.4(5) . . . . ?
C50 C55 C56 C57 174.6(3) . . . . ?
C60 C55 C56 C61 -176.3(3) . . . . ?
C50 C55 C56 C61 -4.1(5) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C61 C56 C57 C58 179.6(3) . . . . ?
C56 C57 C58 C59 -2.5(5) . . . . ?
C56 C57 C58 C62 177.9(3) . . . . ?
C57 C58 C59 C60 1.0(5) . . . . ?
C62 C58 C59 C60 -179.4(3) . . . . ?
C58 C59 C60 C55 2.2(5) . . . . ?
C58 C59 C60 C63 -175.0(3) . . . . ?
C56 C55 C60 C59 -3.8(4) . . . . ?
C50 C55 C60 C59 -176.1(3) . . . . ?
C56 C55 C60 C63 173.2(3) . . . . ?
C50 C55 C60 C63 1.0(5) . . . . ?
C53 C54 C64A C69A 100.6(18) . . . . ?
C49 C54 C64A C69A -88(2) . . . . ?
C64B C54 C64A C69A 38(42) . . . . ?
C53 C54 C64A C65A -72(2) . . . . ?
C49 C54 C64A C65A 100.3(18) . . . . ?
C64B C54 C64A C65A -135(45) . . . . ?
C69A C64A C65A C66A 0.0 . . . . ?
C54 C64A C65A C66A 173(3) . . . . ?
C69A C64A C65A C70A -175(3) . . . . ?
C54 C64A C65A C70A -2(3) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C70A C65A C66A C67A 175(3) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C65A C66A C67A C71A 173(2) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C71A C67A C68A C69A -173(2) . . . . ?
C65A C64A C69A C68A 0.0 . . . . ?
C54 C64A C69A C68A -172(3) . . . . ?
C65A C64A C69A C72A 171(4) . . . . ?
C54 C64A C69A C72A -1(3) . . . . ?
C67A C68A C69A C64A 0.0 . . . . ?
C67A C68A C69A C72A -171(4) . . . . ?
C53 C54 C64B C69B 100.1(13) . . . . ?
C49 C54 C64B C69B -85.0(14) . . . . ?
C64A C54 C64B C69B -142(44) . . . . ?
C53 C54 C64B C65B -71.0(17) . . . . ?
C49 C54 C64B C65B 103.9(15) . . . . ?
C64A C54 C64B C65B 47(42) . . . . ?
C69B C64B C65B C66B 7.6(8) . . . . ?
C54 C64B C65B C66B 179(2) . . . . ?
C69B C64B C65B C70B -172.6(19) . . . . ?
C54 C64B C65B C70B -1(2) . . . . ?
C64B C65B C66B C67B -1.1(9) . . . . ?
C70B C65B C66B C67B 179.1(18) . . . . ?
C65B C66B C67B C68B -3.9(9) . . . . ?
C65B C66B C67B C71B 175.5(15) . . . . ?
C66B C67B C68B C69B 2.3(9) . . . . ?
C71B C67B C68B C69B -177.1(15) . . . . ?
C65B C64B C69B C68B -9.1(9) . . . . ?
C54 C64B C69B C68B 180(2) . . . . ?
C65B C64B C69B C72B 170(3) . . . . ?
C54 C64B C69B C72B -2(2) . . . . ?
C67B C68B C69B C64B 4.3(9) . . . . ?
C67B C68B C69B C72B -175(2) . . . . ?
C78 C73 C74 C75 -8.4(4) . . . . ?
Sn4 C73 C74 C75 163.6(2) . . . . ?
C78 C73 C74 C79 166.7(3) . . . . ?
Sn4 C73 C74 C79 -21.4(4) . . . . ?
C73 C74 C75 C76 2.9(5) . . . . ?
C79 C74 C75 C76 -172.4(3) . . . . ?
C74 C75 C76 C77 3.5(5) . . . . ?
C75 C76 C77 C78 -4.3(5) . . . . ?
C76 C77 C78 C73 -1.3(5) . . . . ?
C76 C77 C78 C88 171.5(3) . . . . ?
C74 C73 C78 C77 7.6(5) . . . . ?
Sn4 C73 C78 C77 -164.1(2) . . . . ?
C74 C73 C78 C88 -165.0(3) . . . . ?
Sn4 C73 C78 C88 23.3(4) . . . . ?
C75 C74 C79 C80 -77.7(4) . . . . ?
C73 C74 C79 C80 107.2(4) . . . . ?
C75 C74 C79 C84 95.5(4) . . . . ?
C73 C74 C79 C84 -79.6(4) . . . . ?
C84 C79 C80 C81 0.7(5) . . . . ?
C74 C79 C80 C81 173.9(3) . . . . ?
C84 C79 C80 C85 -176.8(4) . . . . ?
C74 C79 C80 C85 -3.7(5) . . . . ?
C79 C80 C81 C82 -1.4(6) . . . . ?
C85 C80 C81 C82 176.2(4) . . . . ?
C80 C81 C82 C83 1.6(6) . . . . ?
C80 C81 C82 C86 -177.3(4) . . . . ?
C81 C82 C83 C84 -1.1(6) . . . . ?
C86 C82 C83 C84 177.8(4) . . . . ?
C82 C83 C84 C79 0.5(6) . . . . ?
C82 C83 C84 C87 -179.7(4) . . . . ?
C80 C79 C84 C83 -0.3(5) . . . . ?
C74 C79 C84 C83 -173.6(3) . . . . ?
C80 C79 C84 C87 179.9(3) . . . . ?
C74 C79 C84 C87 6.6(5) . . . . ?
C77 C78 C88 C89 96.9(4) . . . . ?
C73 C78 C88 C89 -90.5(4) . . . . ?
C77 C78 C88 C93 -82.7(4) . . . . ?
C73 C78 C88 C93 90.0(4) . . . . ?
C93 C88 C89 C90 -0.5(5) . . . . ?
C78 C88 C89 C90 -180.0(3) . . . . ?
C93 C88 C89 C94 -178.4(3) . . . . ?
C78 C88 C89 C94 2.1(5) . . . . ?
C88 C89 C90 C91 -1.3(6) . . . . ?
C94 C89 C90 C91 176.6(4) . . . . ?
C89 C90 C91 C92 1.4(7) . . . . ?
C89 C90 C91 C95 -176.0(5) . . . . ?
C90 C91 C92 C93 0.4(7) . . . . ?
C95 C91 C92 C93 177.7(5) . . . . ?
C91 C92 C93 C88 -2.1(6) . . . . ?
C91 C92 C93 C96 177.1(4) . . . . ?
C89 C88 C93 C92 2.1(5) . . . . ?
C78 C88 C93 C92 -178.3(3) . . . . ?
C89 C88 C93 C96 -177.1(3) . . . . ?
C78 C88 C93 C96 2.4(5) . . . . ?
C1S C2S C3S C4S -173(2) . . . . ?
C2S C3S C4S C5S -163.3(18) . . . . ?
C3S C4S C5S C6S 178.0(17) . . . . ?
C1T C2T C3T C4T -170.8(18) . . . . ?
C2T C3T C4T C5T 178.7(15) . . . . ?
C3T C4T C5T C6T -173.2(16) . . . . ?
C1H C2H C3H C3H -179(2) . . . 2_767 ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

