#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303581
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Mohamed C. Shaw'
'P. Chandrasekaran'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate
Linked Group 10 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10591
_journal_page_last               10607
_journal_paper_doi               10.1021/ic901257s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C40 H68 Ni P2 S4 Sn), 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C41 H70 Cl Ni P2 S4 Sn'
_chemical_formula_weight         966.07
_chemical_name_systematic
; 
 Di-n-butyltin(μ-1,2,4,5-tetrathiolatobenzene)(1,2-bis(di 
 cyclohexylphosphino)ethane)nickel(II) 1,2-dichloroethane 
 hemisolvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.497(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.367(3)
_cell_length_b                   10.3214(9)
_cell_length_c                   48.842(4)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.31
_cell_volume                     19176(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            155239
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             8080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         34626
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+211.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                25356
_reflns_number_total             34626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901257s_si_001_16.cif
_cod_data_source_block           jpd246a1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.522571(14) 0.63523(6) 0.748726(12) 0.03348(15) Uani 1 1 d D . .
Ni1 Ni 0.34061(2) 0.98369(10) 0.65585(2) 0.0271(2) Uani 1 1 d . . .
S1 S 0.39663(5) 1.0066(2) 0.65562(4) 0.0289(5) Uani 1 1 d . . .
S2 S 0.34829(5) 0.8289(2) 0.68609(4) 0.0320(5) Uani 1 1 d . . .
S3 S 0.51386(5) 0.8067(2) 0.71446(5) 0.0383(6) Uani 1 1 d . A .
S4 S 0.46094(5) 0.5842(2) 0.74175(4) 0.0316(5) Uani 1 1 d . A .
P1 P 0.33120(5) 1.1593(2) 0.63158(4) 0.0277(5) Uani 1 1 d . . .
P2 P 0.28447(5) 0.9475(2) 0.64903(4) 0.0282(5) Uani 1 1 d . . .
C1 C 0.4156(2) 0.8962(8) 0.68036(16) 0.0281(18) Uani 1 1 d . . .
C2 C 0.39396(19) 0.8147(8) 0.69360(16) 0.0264(18) Uani 1 1 d . A .
C3 C 0.46754(19) 0.7987(8) 0.70659(15) 0.0254(18) Uani 1 1 d . . .
C4 C 0.4458(2) 0.7116(7) 0.71878(16) 0.0261(18) Uani 1 1 d . A .
C5 C 0.4521(2) 0.8877(8) 0.68738(16) 0.0307(19) Uani 1 1 d . A .
H5 H 0.4667 0.9447 0.6787 0.037 Uiso 1 1 calc R . .
C6 C 0.40978(19) 0.7237(8) 0.71248(16) 0.0274(18) Uani 1 1 d . . .
H6 H 0.3951 0.6677 0.7214 0.033 Uiso 1 1 calc R A .
C7 C 0.3351(2) 1.3069(8) 0.65269(16) 0.0281(18) Uani 1 1 d . . .
H7 H 0.3270 1.3813 0.6403 0.034 Uiso 1 1 calc R . .
C8 C 0.3732(2) 1.3346(8) 0.66539(18) 0.033(2) Uani 1 1 d . . .
H8A H 0.3827 1.2582 0.6762 0.040 Uiso 1 1 calc R . .
H8B H 0.3878 1.3489 0.6504 0.040 Uiso 1 1 calc R . .
C9 C 0.3756(2) 1.4529(9) 0.68412(18) 0.038(2) Uani 1 1 d . . .
H9A H 0.3688 1.5310 0.6730 0.046 Uiso 1 1 calc R . .
H9B H 0.4003 1.4642 0.6927 0.046 Uiso 1 1 calc R . .
C10 C 0.3518(3) 1.4394(9) 0.70674(18) 0.046(2) Uani 1 1 d . . .
H10A H 0.3596 1.3649 0.7188 0.055 Uiso 1 1 calc R . .
H10B H 0.3535 1.5185 0.7183 0.055 Uiso 1 1 calc R . .
C11 C 0.3138(3) 1.4190(9) 0.69414(18) 0.043(2) Uani 1 1 d . . .
H11A H 0.3053 1.4966 0.6834 0.051 Uiso 1 1 calc R . .
H11B H 0.2989 1.4067 0.7090 0.051 Uiso 1 1 calc R . .
C12 C 0.3110(2) 1.2998(9) 0.67524(17) 0.039(2) Uani 1 1 d . . .
H12A H 0.3170 1.2216 0.6866 0.047 Uiso 1 1 calc R . .
H12B H 0.2864 1.2908 0.6665 0.047 Uiso 1 1 calc R . .
C13 C 0.3603(2) 1.1846(8) 0.60522(16) 0.0297(19) Uani 1 1 d . . .
H13 H 0.3848 1.1848 0.6152 0.036 Uiso 1 1 calc R . .
C14 C 0.3587(2) 1.0725(9) 0.58473(18) 0.038(2) Uani 1 1 d . . .
H14A H 0.3355 1.0713 0.5732 0.046 Uiso 1 1 calc R . .
H14B H 0.3618 0.9893 0.5948 0.046 Uiso 1 1 calc R . .
C15 C 0.3880(2) 1.0893(10) 0.56635(18) 0.043(2) Uani 1 1 d . . .
H15A H 0.4111 1.0835 0.5779 0.051 Uiso 1 1 calc R . .
H15B H 0.3865 1.0178 0.5527 0.051 Uiso 1 1 calc R . .
C16 C 0.3854(3) 1.2183(10) 0.55108(19) 0.047(2) Uani 1 1 d . . .
H16A H 0.3637 1.2198 0.5377 0.057 Uiso 1 1 calc R . .
H16B H 0.4057 1.2276 0.5406 0.057 Uiso 1 1 calc R . .
C17 C 0.3849(3) 1.3323(10) 0.57128(19) 0.047(2) Uani 1 1 d . . .
H17A H 0.4079 1.3382 0.5830 0.057 Uiso 1 1 calc R . .
H17B H 0.3810 1.4142 0.5608 0.057 Uiso 1 1 calc R . .
C18 C 0.3560(2) 1.3137(9) 0.58935(18) 0.040(2) Uani 1 1 d . . .
H18A H 0.3329 1.3151 0.5777 0.048 Uiso 1 1 calc R . .
H18B H 0.3566 1.3862 0.6027 0.048 Uiso 1 1 calc R . .
C19 C 0.2630(2) 0.9204(9) 0.68033(17) 0.033(2) Uani 1 1 d . . .
H19 H 0.2731 0.8386 0.6890 0.039 Uiso 1 1 calc R . .
C20 C 0.2715(2) 1.0280(9) 0.70169(17) 0.039(2) Uani 1 1 d . . .
H20A H 0.2973 1.0385 0.7057 0.046 Uiso 1 1 calc R . .
H20B H 0.2614 1.1108 0.6941 0.046 Uiso 1 1 calc R . .
C21 C 0.2564(2) 0.9966(10) 0.72840(19) 0.046(3) Uani 1 1 d . . .
H21A H 0.2685 0.9195 0.7371 0.055 Uiso 1 1 calc R . .
H21B H 0.2609 1.0702 0.7414 0.055 Uiso 1 1 calc R . .
C22 C 0.2173(3) 0.9708(11) 0.7231(2) 0.053(3) Uani 1 1 d . . .
H22A H 0.2049 1.0514 0.7166 0.063 Uiso 1 1 calc R . .
H22B H 0.2088 0.9444 0.7405 0.063 Uiso 1 1 calc R . .
C23 C 0.2090(2) 0.8654(10) 0.70166(19) 0.045(2) Uani 1 1 d . . .
H23A H 0.1832 0.8526 0.6982 0.054 Uiso 1 1 calc R . .
H23B H 0.2197 0.7830 0.7089 0.054 Uiso 1 1 calc R . .
C24 C 0.2229(2) 0.9001(10) 0.67422(19) 0.041(2) Uani 1 1 d . . .
H24A H 0.2176 0.8292 0.6607 0.049 Uiso 1 1 calc R . .
H24B H 0.2114 0.9802 0.6664 0.049 Uiso 1 1 calc R . .
C25 C 0.2713(2) 0.8085(8) 0.62636(17) 0.0293(19) Uani 1 1 d . . .
H25 H 0.2456 0.8174 0.6199 0.035 Uiso 1 1 calc R . .
C26 C 0.2769(2) 0.6766(8) 0.64111(17) 0.034(2) Uani 1 1 d . . .
H26A H 0.3021 0.6665 0.6484 0.040 Uiso 1 1 calc R . .
H26B H 0.2632 0.6741 0.6569 0.040 Uiso 1 1 calc R . .
C27 C 0.2656(2) 0.5653(9) 0.62171(18) 0.039(2) Uani 1 1 d . . .
H27A H 0.2402 0.5728 0.6151 0.046 Uiso 1 1 calc R . .
H27B H 0.2696 0.4822 0.6318 0.046 Uiso 1 1 calc R . .
C28 C 0.2861(2) 0.5658(8) 0.59718(18) 0.037(2) Uani 1 1 d . . .
H28A H 0.3114 0.5527 0.6036 0.044 Uiso 1 1 calc R . .
H28B H 0.2780 0.4937 0.5846 0.044 Uiso 1 1 calc R . .
C29 C 0.2809(2) 0.6935(8) 0.58188(18) 0.036(2) Uani 1 1 d . . .
H29A H 0.2561 0.7011 0.5736 0.043 Uiso 1 1 calc R . .
H29B H 0.2956 0.6943 0.5666 0.043 Uiso 1 1 calc R . .
C30 C 0.2906(2) 0.8093(8) 0.60052(18) 0.033(2) Uani 1 1 d . . .
H30A H 0.2846 0.8900 0.5900 0.039 Uiso 1 1 calc R . .
H30B H 0.3162 0.8092 0.6064 0.039 Uiso 1 1 calc R . .
C31 C 0.28603(19) 1.1591(8) 0.61403(17) 0.0310(19) Uani 1 1 d . . .
H31A H 0.2777 1.2495 0.6112 0.037 Uiso 1 1 calc R . .
H31B H 0.2855 1.1180 0.5957 0.037 Uiso 1 1 calc R . .
C32 C 0.2613(2) 1.0853(8) 0.63087(17) 0.033(2) Uani 1 1 d . . .
H32A H 0.2407 1.0533 0.6184 0.040 Uiso 1 1 calc R . .
H32B H 0.2527 1.1445 0.6445 0.040 Uiso 1 1 calc R . .
C33 C 0.5406(2) 0.7176(9) 0.78812(18) 0.038(2) Uani 0.50 1 d PD A 1
H33A H 0.5545 0.6519 0.7996 0.045 Uiso 0.50 1 calc PR A 1
H33B H 0.5564 0.7913 0.7856 0.045 Uiso 0.50 1 calc PR A 1
C34 C 0.5108(8) 0.764(7) 0.8031(9) 0.070(12) Uani 0.50 1 d PD A 1
H34A H 0.4957 0.6900 0.8066 0.084 Uiso 0.50 1 calc PR A 1
H34B H 0.4962 0.8271 0.7913 0.084 Uiso 0.50 1 calc PR A 1
C35 C 0.5244(10) 0.829(3) 0.8306(8) 0.059(8) Uani 0.50 1 d PD A 1
H35A H 0.5498 0.8098 0.8350 0.071 Uiso 0.50 1 calc PR A 1
H35B H 0.5219 0.9240 0.8284 0.071 Uiso 0.50 1 calc PR A 1
C36 C 0.5059(8) 0.786(3) 0.8546(6) 0.084(6) Uani 0.50 1 d PDU A 1
H36A H 0.5166 0.8295 0.8715 0.127 Uiso 0.50 1 calc PR A 1
H36B H 0.5081 0.6923 0.8568 0.127 Uiso 0.50 1 calc PR A 1
H36C H 0.4810 0.8098 0.8509 0.127 Uiso 0.50 1 calc PR A 1
C33A C 0.5406(2) 0.7176(9) 0.78812(18) 0.038(2) Uani 0.50 1 d PD A 2
H33C H 0.5600 0.6630 0.7973 0.045 Uiso 0.50 1 calc PR A 2
H33D H 0.5505 0.8043 0.7852 0.045 Uiso 0.50 1 calc PR A 2
C34A C 0.5129(9) 0.731(7) 0.8075(8) 0.070(12) Uani 0.50 1 d PD A 2
H34C H 0.5006 0.6476 0.8083 0.084 Uiso 0.50 1 calc PR A 2
H34D H 0.4954 0.7964 0.7997 0.084 Uiso 0.50 1 calc PR A 2
C35A C 0.5276(9) 0.772(3) 0.8368(8) 0.059(8) Uani 0.50 1 d PD A 2
H35C H 0.5368 0.6966 0.8480 0.071 Uiso 0.50 1 calc PR A 2
H35D H 0.5467 0.8366 0.8366 0.071 Uiso 0.50 1 calc PR A 2
C36A C 0.4963(7) 0.832(3) 0.8483(7) 0.084(6) Uani 0.50 1 d PDU A 2
H36D H 0.5040 0.8689 0.8665 0.127 Uiso 0.50 1 calc PR A 2
H36E H 0.4787 0.7644 0.8499 0.127 Uiso 0.50 1 calc PR A 2
H36F H 0.4861 0.8997 0.8358 0.127 Uiso 0.50 1 calc PR A 2
C37 C 0.5578(4) 0.501(3) 0.7337(10) 0.046(4) Uani 0.50 1 d PDU A 1
H37A H 0.5566 0.4148 0.7424 0.055 Uiso 0.50 1 calc PR A 1
H37B H 0.5532 0.4917 0.7134 0.055 Uiso 0.50 1 calc PR A 1
C38 C 0.5931(4) 0.568(2) 0.7428(6) 0.062(5) Uani 0.50 1 d PDU A 1
H38A H 0.5922 0.6553 0.7343 0.074 Uiso 0.50 1 calc PR A 1
H38B H 0.5954 0.5804 0.7631 0.074 Uiso 0.50 1 calc PR A 1
C39 C 0.6255(5) 0.501(2) 0.7361(8) 0.109(7) Uani 0.50 1 d PDU A 1
H39A H 0.6244 0.4831 0.7161 0.130 Uiso 0.50 1 calc PR A 1
H39B H 0.6301 0.4199 0.7467 0.130 Uiso 0.50 1 calc PR A 1
C40 C 0.6527(5) 0.607(2) 0.7457(5) 0.058(4) Uani 0.50 1 d PDU A 1
H40A H 0.6763 0.5754 0.7437 0.086 Uiso 0.50 1 calc PR A 1
H40B H 0.6514 0.6281 0.7651 0.086 Uiso 0.50 1 calc PR A 1
H40C H 0.6476 0.6847 0.7344 0.086 Uiso 0.50 1 calc PR A 1
C37A C 0.5557(4) 0.485(3) 0.7360(10) 0.046(4) Uani 0.50 1 d PDU A 2
H37C H 0.5498 0.4024 0.7448 0.055 Uiso 0.50 1 calc PR A 2
H37D H 0.5504 0.4737 0.7158 0.055 Uiso 0.50 1 calc PR A 2
C38A C 0.5953(4) 0.509(2) 0.7433(6) 0.062(5) Uani 0.50 1 d PDU A 2
H38C H 0.5993 0.6009 0.7384 0.074 Uiso 0.50 1 calc PR A 2
H38D H 0.6004 0.5033 0.7636 0.074 Uiso 0.50 1 calc PR A 2
C39A C 0.6228(5) 0.431(3) 0.7318(7) 0.109(7) Uani 0.50 1 d PDU A 2
H39C H 0.6180 0.4265 0.7114 0.130 Uiso 0.50 1 calc PR A 2
H39D H 0.6240 0.3425 0.7394 0.130 Uiso 0.50 1 calc PR A 2
C40A C 0.6569(5) 0.507(2) 0.7410(5) 0.058(4) Uani 0.50 1 d PDU A 2
H40D H 0.6769 0.4601 0.7351 0.086 Uiso 0.50 1 calc PR A 2
H40E H 0.6602 0.5151 0.7612 0.086 Uiso 0.50 1 calc PR A 2
H40F H 0.6553 0.5932 0.7326 0.086 Uiso 0.50 1 calc PR A 2
Sn2 Sn 1.028374(12) 0.89804(5) 0.250152(10) 0.01774(12) Uani 1 1 d . . .
Ni2 Ni 0.84335(2) 0.56900(9) 0.15684(2) 0.0215(2) Uani 1 1 d . . .
S5 S 0.85266(5) 0.72598(19) 0.18653(4) 0.0251(4) Uani 1 1 d . . .
S6 S 0.89939(5) 0.53577(17) 0.15723(4) 0.0220(4) Uani 1 1 d . . .
S7 S 1.01891(5) 0.73633(18) 0.21385(4) 0.0211(4) Uani 1 1 d . . .
S8 S 0.96720(5) 0.95687(18) 0.24259(4) 0.0209(4) Uani 1 1 d . . .
P3 P 0.78736(5) 0.6102(2) 0.15022(4) 0.0259(5) Uani 1 1 d . . .
P4 P 0.83225(5) 0.3955(2) 0.13215(4) 0.0236(4) Uani 1 1 d . . .
C41 C 0.7742(2) 0.7499(8) 0.12714(17) 0.0301(19) Uani 1 1 d . . .
H41 H 0.7485 0.7402 0.1207 0.036 Uiso 1 1 calc R . .
C42 C 0.7932(2) 0.7464(8) 0.10146(17) 0.0309(19) Uani 1 1 d . . .
H42A H 0.7870 0.6649 0.0913 0.037 Uiso 1 1 calc R . .
H42B H 0.8189 0.7462 0.1073 0.037 Uiso 1 1 calc R . .
C43 C 0.7837(2) 0.8615(8) 0.08204(18) 0.039(2) Uani 1 1 d . . .
H43A H 0.7988 0.8602 0.0671 0.047 Uiso 1 1 calc R . .
H43B H 0.7590 0.8533 0.0735 0.047 Uiso 1 1 calc R . .
C44 C 0.7885(2) 0.9896(8) 0.09738(17) 0.033(2) Uani 1 1 d . . .
H44A H 0.8137 1.0029 0.1042 0.039 Uiso 1 1 calc R . .
H44B H 0.7806 1.0616 0.0846 0.039 Uiso 1 1 calc R . .
C45 C 0.7674(2) 0.9901(8) 0.12148(18) 0.032(2) Uani 1 1 d . . .
H45A H 0.7421 0.9801 0.1146 0.038 Uiso 1 1 calc R . .
H45B H 0.7706 1.0740 0.1313 0.038 Uiso 1 1 calc R . .
C46 C 0.7792(2) 0.8803(8) 0.14126(17) 0.0303(19) Uani 1 1 d . . .
H46A H 0.8043 0.8921 0.1486 0.036 Uiso 1 1 calc R . .
H46B H 0.7654 0.8829 0.1570 0.036 Uiso 1 1 calc R . .
C47 C 0.76635(19) 0.6415(8) 0.18148(16) 0.0305(19) Uani 1 1 d . . .
H47 H 0.7761 0.7255 0.1893 0.037 Uiso 1 1 calc R . .
C48 C 0.7262(2) 0.6581(8) 0.17569(17) 0.032(2) Uani 1 1 d . . .
H48A H 0.7151 0.5759 0.1686 0.039 Uiso 1 1 calc R . .
H48B H 0.7202 0.7259 0.1615 0.039 Uiso 1 1 calc R . .
C49 C 0.7121(2) 0.6971(10) 0.20269(19) 0.043(2) Uani 1 1 d . . .
H49A H 0.7221 0.7819 0.2090 0.051 Uiso 1 1 calc R . .
H49B H 0.6862 0.7066 0.1991 0.051 Uiso 1 1 calc R . .
C50 C 0.7215(2) 0.5953(11) 0.2255(2) 0.052(3) Uani 1 1 d . . .
H50A H 0.7127 0.6238 0.2427 0.063 Uiso 1 1 calc R . .
H50B H 0.7101 0.5118 0.2198 0.063 Uiso 1 1 calc R . .
C51 C 0.7609(2) 0.5773(11) 0.23078(18) 0.047(3) Uani 1 1 d . . .
H51A H 0.7667 0.5087 0.2448 0.056 Uiso 1 1 calc R . .
H51B H 0.7721 0.6588 0.2381 0.056 Uiso 1 1 calc R . .
C52 C 0.7759(2) 0.5389(9) 0.20363(16) 0.034(2) Uani 1 1 d . . .
H52A H 0.8018 0.5305 0.2074 0.041 Uiso 1 1 calc R . .
H52B H 0.7661 0.4541 0.1970 0.041 Uiso 1 1 calc R . .
C53 C 0.76311(19) 0.4733(8) 0.13264(17) 0.0280(19) Uani 1 1 d . . .
H53A H 0.7548 0.4153 0.1466 0.034 Uiso 1 1 calc R . .
H53B H 0.7423 0.5064 0.1205 0.034 Uiso 1 1 calc R . .
C54 C 0.78667(19) 0.3962(8) 0.11515(16) 0.0286(18) Uani 1 1 d . . .
H54A H 0.7857 0.4360 0.0966 0.034 Uiso 1 1 calc R . .
H54B H 0.7780 0.3060 0.1128 0.034 Uiso 1 1 calc R . .
C55 C 0.83505(18) 0.2442(7) 0.15255(15) 0.0188(16) Uani 1 1 d . . .
H55 H 0.8255 0.1724 0.1400 0.023 Uiso 1 1 calc R . .
C56 C 0.87295(19) 0.2086(7) 0.16418(17) 0.0271(18) Uani 1 1 d . . .
H56A H 0.8871 0.1984 0.1488 0.033 Uiso 1 1 calc R . .
H56B H 0.8834 0.2798 0.1761 0.033 Uiso 1 1 calc R . .
C57 C 0.8743(2) 0.0842(7) 0.18074(17) 0.0280(18) Uani 1 1 d . . .
H57A H 0.8990 0.0648 0.1881 0.034 Uiso 1 1 calc R . .
H57B H 0.8653 0.0119 0.1685 0.034 Uiso 1 1 calc R . .
C58 C 0.8524(2) 0.0948(7) 0.20465(16) 0.0299(19) Uani 1 1 d . . .
H58A H 0.8527 0.0109 0.2145 0.036 Uiso 1 1 calc R . .
H58B H 0.8627 0.1613 0.2179 0.036 Uiso 1 1 calc R . .
C59 C 0.8148(2) 0.1312(8) 0.19404(16) 0.0303(19) Uani 1 1 d . . .
H59A H 0.8017 0.1455 0.2099 0.036 Uiso 1 1 calc R . .
H59B H 0.8035 0.0582 0.1831 0.036 Uiso 1 1 calc R . .
C60 C 0.8123(2) 0.2529(8) 0.17611(16) 0.0281(18) Uani 1 1 d . . .
H60A H 0.8199 0.3287 0.1878 0.034 Uiso 1 1 calc R . .
H60B H 0.7875 0.2667 0.1682 0.034 Uiso 1 1 calc R . .
C61 C 0.8605(2) 0.3712(8) 0.10502(16) 0.0295(19) Uani 1 1 d . . .
H61 H 0.8852 0.3719 0.1146 0.035 Uiso 1 1 calc R . .
C62 C 0.8577(2) 0.4858(9) 0.08498(17) 0.035(2) Uani 1 1 d . . .
H62A H 0.8606 0.5682 0.0954 0.043 Uiso 1 1 calc R . .
H62B H 0.8343 0.4862 0.0738 0.043 Uiso 1 1 calc R . .
C63 C 0.8868(2) 0.4735(9) 0.0659(2) 0.041(2) Uani 1 1 d . . .
H63A H 0.8844 0.5447 0.0522 0.050 Uiso 1 1 calc R . .
H63B H 0.9102 0.4809 0.0770 0.050 Uiso 1 1 calc R . .
C64 C 0.8840(3) 0.3427(11) 0.0508(2) 0.058(3) Uani 1 1 d . . .
H64A H 0.8617 0.3399 0.0381 0.070 Uiso 1 1 calc R . .
H64B H 0.9036 0.3342 0.0397 0.070 Uiso 1 1 calc R . .
C65 C 0.8849(3) 0.2327(10) 0.0703(2) 0.056(3) Uani 1 1 d . . .
H65A H 0.9082 0.2304 0.0817 0.067 Uiso 1 1 calc R . .
H65B H 0.8820 0.1509 0.0597 0.067 Uiso 1 1 calc R . .
C66 C 0.8561(3) 0.2415(9) 0.08933(19) 0.047(3) Uani 1 1 d . . .
H66A H 0.8582 0.1683 0.1026 0.057 Uiso 1 1 calc R . .
H66B H 0.8326 0.2373 0.0783 0.057 Uiso 1 1 calc R . .
C67 C 0.89879(18) 0.7332(7) 0.19396(15) 0.0195(16) Uani 1 1 d . . .
C68 C 0.91952(18) 0.6473(6) 0.18154(15) 0.0176(15) Uani 1 1 d . . .
C69 C 0.95622(18) 0.6525(6) 0.18840(15) 0.0182(15) Uani 1 1 d . . .
H69 H 0.9704 0.5925 0.1801 0.022 Uiso 1 1 calc R . .
C70 C 0.97228(17) 0.7428(6) 0.20697(14) 0.0159(15) Uani 1 1 d . . .
C71 C 0.95152(18) 0.8315(6) 0.21918(14) 0.0155(15) Uani 1 1 d . . .
C72 C 0.91488(18) 0.8253(7) 0.21293(14) 0.0185(15) Uani 1 1 d . . .
H72 H 0.9006 0.8840 0.2216 0.022 Uiso 1 1 calc R . .
C73 C 1.06350(19) 1.0463(7) 0.23917(16) 0.0233(17) Uani 1 1 d . . .
H73A H 1.0606 1.0555 0.2188 0.028 Uiso 1 1 calc R . .
H73B H 1.0570 1.1300 0.2471 0.028 Uiso 1 1 calc R . .
C74 C 1.1015(2) 1.0177(8) 0.2493(2) 0.042(2) Uani 1 1 d . . .
H74A H 1.1159 1.0927 0.2450 0.050 Uiso 1 1 calc R . .
H74B H 1.1042 1.0081 0.2696 0.050 Uiso 1 1 calc R . .
C75 C 1.1151(2) 0.9013(9) 0.2374(2) 0.042(2) Uani 1 1 d . . .
H75A H 1.1092 0.9053 0.2171 0.050 Uiso 1 1 calc R . .
H75B H 1.1028 0.8250 0.2439 0.050 Uiso 1 1 calc R . .
C76 C 1.1547(2) 0.8809(8) 0.24438(17) 0.0315(19) Uani 1 1 d . . .
H76A H 1.1616 0.8013 0.2355 0.047 Uiso 1 1 calc R . .
H76B H 1.1608 0.8735 0.2644 0.047 Uiso 1 1 calc R . .
H76C H 1.1672 0.9548 0.2377 0.047 Uiso 1 1 calc R . .
C77 C 1.04409(19) 0.8034(7) 0.28878(15) 0.0227(17) Uani 1 1 d . . .
H77A H 1.0597 0.7301 0.2856 0.027 Uiso 1 1 calc R . .
H77B H 1.0579 0.8652 0.3014 0.027 Uiso 1 1 calc R . .
C78 C 1.0140(2) 0.7526(8) 0.30286(16) 0.0289(18) Uani 1 1 d . . .
H78A H 0.9992 0.6952 0.2899 0.035 Uiso 1 1 calc R . .
H78B H 0.9992 0.8265 0.3073 0.035 Uiso 1 1 calc R . .
C79 C 1.0263(2) 0.6780(10) 0.32921(19) 0.041(2) Uani 1 1 d . . .
H79A H 1.0429 0.6096 0.3250 0.050 Uiso 1 1 calc R . .
H79B H 1.0391 0.7378 0.3428 0.050 Uiso 1 1 calc R . .
C80 C 0.9964(3) 0.6159(12) 0.3420(2) 0.071(4) Uani 1 1 d . . .
H80A H 1.0059 0.5712 0.3590 0.106 Uiso 1 1 calc R . .
H80B H 0.9843 0.5535 0.3290 0.106 Uiso 1 1 calc R . .
H80C H 0.9799 0.6830 0.3462 0.106 Uiso 1 1 calc R . .
Sn3 Sn 0.727638(15) 1.18061(6) 0.510608(12) 0.03288(15) Uani 1 1 d . . .
Ni3 Ni 0.62552(3) 0.77005(10) 0.62014(2) 0.0276(2) Uani 1 1 d . . .
S9 S 0.63148(6) 0.9750(2) 0.61262(5) 0.0375(5) Uani 1 1 d . . .
S10 S 0.67106(5) 0.7215(2) 0.60018(4) 0.0279(4) Uani 1 1 d . . .
S11 S 0.75266(5) 0.9938(2) 0.53645(4) 0.0293(5) Uani 1 1 d . . .
S12 S 0.71488(6) 1.2673(2) 0.55475(4) 0.0330(5) Uani 1 1 d . . .
P5 P 0.57795(5) 0.8157(2) 0.63789(5) 0.0327(5) Uani 1 1 d . . .
P6 P 0.61556(6) 0.5655(2) 0.62794(5) 0.0306(5) Uani 1 1 d . . .
C81 C 0.5443(2) 0.8946(10) 0.61396(19) 0.041(2) Uani 1 1 d . . .
H81 H 0.5531 0.9839 0.6108 0.049 Uiso 1 1 calc R . .
C82 C 0.5391(2) 0.8278(11) 0.5856(2) 0.050(3) Uani 1 1 d . . .
H82A H 0.5619 0.8233 0.5783 0.061 Uiso 1 1 calc R . .
H82B H 0.5308 0.7380 0.5878 0.061 Uiso 1 1 calc R . .
C83 C 0.5129(3) 0.8985(13) 0.5652(2) 0.064(3) Uani 1 1 d . . .
H83A H 0.5092 0.8493 0.5476 0.077 Uiso 1 1 calc R . .
H83B H 0.5224 0.9847 0.5613 0.077 Uiso 1 1 calc R . .
C84 C 0.4778(3) 0.9154(13) 0.5761(2) 0.071(4) Uani 1 1 d . . .
H84A H 0.4667 0.8295 0.5778 0.085 Uiso 1 1 calc R . .
H84B H 0.4619 0.9681 0.5630 0.085 Uiso 1 1 calc R . .
C85 C 0.4827(3) 0.9817(12) 0.6044(2) 0.058(3) Uani 1 1 d . . .
H85A H 0.4911 1.0714 0.6023 0.070 Uiso 1 1 calc R . .
H85B H 0.4597 0.9863 0.6115 0.070 Uiso 1 1 calc R . .
C86 C 0.5085(2) 0.9112(10) 0.6249(2) 0.045(2) Uani 1 1 d . . .
H86A H 0.4989 0.8249 0.6287 0.054 Uiso 1 1 calc R . .
H86B H 0.5120 0.9603 0.6425 0.054 Uiso 1 1 calc R . .
C87 C 0.5824(2) 0.9157(9) 0.66955(18) 0.035(2) Uani 1 1 d . . .
H87 H 0.5613 0.8978 0.6790 0.042 Uiso 1 1 calc R . .
C88 C 0.5836(2) 1.0621(9) 0.66509(18) 0.037(2) Uani 1 1 d . . .
H88A H 0.6040 1.0839 0.6555 0.045 Uiso 1 1 calc R . .
H88B H 0.5620 1.0899 0.6532 0.045 Uiso 1 1 calc R . .
C89 C 0.5866(3) 1.1344(10) 0.6925(2) 0.048(3) Uani 1 1 d . . .
H89A H 0.5886 1.2284 0.6891 0.058 Uiso 1 1 calc R . .
H89B H 0.5648 1.1203 0.7011 0.058 Uiso 1 1 calc R . .
C90 C 0.6175(3) 1.0911(10) 0.7122(2) 0.048(3) Uani 1 1 d . . .
H90A H 0.6174 1.1364 0.7300 0.058 Uiso 1 1 calc R . .
H90B H 0.6394 1.1155 0.7047 0.058 Uiso 1 1 calc R . .
C91 C 0.6175(3) 0.9469(10) 0.71701(19) 0.049(3) Uani 1 1 d . . .
H91A H 0.5974 0.9235 0.7268 0.059 Uiso 1 1 calc R . .
H91B H 0.6394 0.9214 0.7288 0.059 Uiso 1 1 calc R . .
C92 C 0.6147(2) 0.8737(10) 0.68957(18) 0.042(2) Uani 1 1 d . . .
H92A H 0.6132 0.7796 0.6932 0.051 Uiso 1 1 calc R . .
H92B H 0.6362 0.8894 0.6809 0.051 Uiso 1 1 calc R . .
C93 C 0.5572(2) 0.6623(10) 0.6481(2) 0.045(2) Uani 1 1 d . . .
H93A H 0.5451 0.6777 0.6645 0.054 Uiso 1 1 calc R . .
H93B H 0.5397 0.6315 0.6329 0.054 Uiso 1 1 calc R . .
C94 C 0.5861(2) 0.5607(8) 0.65477(18) 0.035(2) Uani 1 1 d . . .
H94A H 0.5755 0.4735 0.6554 0.042 Uiso 1 1 calc R . .
H94B H 0.5996 0.5790 0.6730 0.042 Uiso 1 1 calc R . .
C95 C 0.6537(2) 0.4633(8) 0.64091(17) 0.035(2) Uani 1 1 d . . .
H95 H 0.6698 0.4638 0.6264 0.042 Uiso 1 1 calc R . .
C96 C 0.6457(2) 0.3191(8) 0.64668(19) 0.037(2) Uani 1 1 d . . .
H96A H 0.6295 0.3140 0.6608 0.044 Uiso 1 1 calc R . .
H96B H 0.6340 0.2782 0.6296 0.044 Uiso 1 1 calc R . .
C97 C 0.6792(2) 0.2466(10) 0.6567(2) 0.047(2) Uani 1 1 d . . .
H97A H 0.6945 0.2459 0.6418 0.056 Uiso 1 1 calc R . .
H97B H 0.6734 0.1556 0.6606 0.056 Uiso 1 1 calc R . .
C98 C 0.6991(2) 0.3066(9) 0.6824(2) 0.045(2) Uani 1 1 d . . .
H98A H 0.6847 0.3013 0.6978 0.053 Uiso 1 1 calc R . .
H98B H 0.7212 0.2582 0.6878 0.053 Uiso 1 1 calc R . .
C99 C 0.7075(2) 0.4467(10) 0.6770(2) 0.046(2) Uani 1 1 d . . .
H99A H 0.7239 0.4511 0.6630 0.055 Uiso 1 1 calc R . .
H99B H 0.7192 0.4864 0.6942 0.055 Uiso 1 1 calc R . .
C100 C 0.6741(2) 0.5232(9) 0.66680(19) 0.042(2) Uani 1 1 d . . .
H10C H 0.6588 0.5262 0.6816 0.050 Uiso 1 1 calc R . .
H10D H 0.6806 0.6134 0.6627 0.050 Uiso 1 1 calc R . .
C101 C 0.5911(2) 0.4866(9) 0.59748(19) 0.042(2) Uani 1 1 d . . .
H101 H 0.5769 0.5567 0.5872 0.050 Uiso 1 1 calc R . .
C102 C 0.6154(2) 0.4355(10) 0.57762(19) 0.045(2) Uani 1 1 d . . .
H10E H 0.6303 0.5074 0.5724 0.054 Uiso 1 1 calc R . .
H10F H 0.6311 0.3689 0.5872 0.054 Uiso 1 1 calc R . .
C103 C 0.5956(3) 0.3769(11) 0.5515(2) 0.064(3) Uani 1 1 d . . .
H10G H 0.5827 0.4461 0.5404 0.076 Uiso 1 1 calc R . .
H10H H 0.6126 0.3382 0.5403 0.076 Uiso 1 1 calc R . .
C104 C 0.5699(4) 0.2736(12) 0.5583(3) 0.076(4) Uani 1 1 d . . .
H10I H 0.5564 0.2412 0.5410 0.091 Uiso 1 1 calc R . .
H10J H 0.5830 0.1999 0.5676 0.091 Uiso 1 1 calc R . .
C105 C 0.5449(3) 0.3281(12) 0.5769(2) 0.065(3) Uani 1 1 d . . .
H10K H 0.5287 0.2588 0.5814 0.078 Uiso 1 1 calc R . .
H10L H 0.5306 0.3976 0.5670 0.078 Uiso 1 1 calc R . .
C106 C 0.5645(3) 0.3825(10) 0.6036(2) 0.052(3) Uani 1 1 d . . .
H10M H 0.5770 0.3114 0.6143 0.062 Uiso 1 1 calc R . .
H10N H 0.5474 0.4206 0.6148 0.062 Uiso 1 1 calc R . .
C107 C 0.66752(19) 0.9844(8) 0.59384(16) 0.0281(19) Uani 1 1 d . . .
C108 C 0.68373(18) 0.8709(7) 0.58753(15) 0.0216(16) Uani 1 1 d . . .
C109 C 0.7103(2) 0.8782(8) 0.57003(15) 0.0254(17) Uani 1 1 d . . .
H109 H 0.7212 0.8007 0.5650 0.030 Uiso 1 1 calc R . .
C110 C 0.72073(18) 0.9958(8) 0.55999(15) 0.0219(17) Uani 1 1 d . . .
C111 C 0.70420(19) 1.1107(8) 0.56712(15) 0.0251(17) Uani 1 1 d . . .
C112 C 0.6775(2) 1.1026(8) 0.58395(16) 0.0278(18) Uani 1 1 d . . .
H112 H 0.6661 1.1794 0.5887 0.033 Uiso 1 1 calc R . .
C113 C 0.6783(2) 1.1528(10) 0.48444(19) 0.044(2) Uani 1 1 d . . .
H11C H 0.6742 1.2290 0.4721 0.052 Uiso 1 1 calc R . .
H11D H 0.6807 1.0763 0.4726 0.052 Uiso 1 1 calc R . .
C114 C 0.6459(2) 1.1337(10) 0.4990(2) 0.052(3) Uani 1 1 d . . .
H11E H 0.6465 1.1971 0.5142 0.062 Uiso 1 1 calc R . .
H11F H 0.6246 1.1516 0.4857 0.062 Uiso 1 1 calc R . .
C115 C 0.6433(3) 0.9985(11) 0.5105(2) 0.058(3) Uani 1 1 d . . .
H11G H 0.6642 0.9823 0.5242 0.070 Uiso 1 1 calc R . .
H11H H 0.6438 0.9353 0.4953 0.070 Uiso 1 1 calc R . .
C116 C 0.6102(3) 0.9745(15) 0.5242(3) 0.091(5) Uani 1 1 d . . .
H11I H 0.6107 0.8859 0.5315 0.137 Uiso 1 1 calc R . .
H11J H 0.5893 0.9858 0.5106 0.137 Uiso 1 1 calc R . .
H11K H 0.6095 1.0362 0.5394 0.137 Uiso 1 1 calc R . .
C117 C 0.7660(2) 1.2949(9) 0.49456(17) 0.038(2) Uani 1 1 d . . .
H11L H 0.7755 1.2459 0.4798 0.045 Uiso 1 1 calc R . .
H11M H 0.7547 1.3744 0.4862 0.045 Uiso 1 1 calc R . .
C118 C 0.7958(3) 1.3327(12) 0.5161(2) 0.063(3) Uani 1 1 d . . .
H11N H 0.8068 1.2533 0.5247 0.075 Uiso 1 1 calc R . .
H11O H 0.7864 1.3830 0.5307 0.075 Uiso 1 1 calc R . .
C119 C 0.8250(3) 1.4162(13) 0.5041(3) 0.073(4) Uani 1 1 d . . .
H11P H 0.8142 1.4961 0.4955 0.088 Uiso 1 1 calc R . .
H11Q H 0.8433 1.4420 0.5193 0.088 Uiso 1 1 calc R . .
C120 C 0.8415(4) 1.3402(14) 0.4830(3) 0.088(4) Uani 1 1 d . . .
H12C H 0.8592 1.3937 0.4756 0.132 Uiso 1 1 calc R . .
H12D H 0.8234 1.3148 0.4679 0.132 Uiso 1 1 calc R . .
H12E H 0.8527 1.2624 0.4916 0.132 Uiso 1 1 calc R . .
Sn4 Sn 0.773603(15) -0.23374(6) 0.489478(12) 0.03256(15) Uani 1 1 d . . .
Ni4 Ni 0.87622(3) 0.17075(10) 0.37910(2) 0.0250(2) Uani 1 1 d . . .
S13 S 0.86874(5) -0.03445(19) 0.38564(4) 0.0295(5) Uani 1 1 d . . .
S14 S 0.83144(5) 0.2214(2) 0.39971(4) 0.0274(4) Uani 1 1 d . . .
S15 S 0.74961(5) -0.0458(2) 0.46384(4) 0.0300(5) Uani 1 1 d . . .
S16 S 0.78609(6) -0.3216(2) 0.44521(4) 0.0334(5) Uani 1 1 d . . .
P7 P 0.92404(5) 0.1245(2) 0.36152(4) 0.0276(5) Uani 1 1 d . . .
P8 P 0.88703(5) 0.3755(2) 0.37242(4) 0.0271(5) Uani 1 1 d . . .
C121 C 0.91998(19) 0.0371(7) 0.32828(15) 0.0236(17) Uani 1 1 d . . .
H121 H 0.9418 0.0536 0.3196 0.028 Uiso 1 1 calc R . .
C122 C 0.9156(2) -0.1096(8) 0.33101(17) 0.0316(19) Uani 1 1 d . . .
H12F H 0.9366 -0.1455 0.3425 0.038 Uiso 1 1 calc R . .
H12G H 0.8949 -0.1276 0.3405 0.038 Uiso 1 1 calc R . .
C123 C 0.9110(2) -0.1764(8) 0.30286(17) 0.034(2) Uani 1 1 d . . .
H12H H 0.9327 -0.1651 0.2941 0.041 Uiso 1 1 calc R . .
H12I H 0.9074 -0.2704 0.3054 0.041 Uiso 1 1 calc R . .
C124 C 0.8803(2) -0.1216(8) 0.28434(17) 0.035(2) Uani 1 1 d . . .
H12J H 0.8584 -0.1390 0.2924 0.042 Uiso 1 1 calc R . .
H12K H 0.8783 -0.1648 0.2661 0.042 Uiso 1 1 calc R . .
C125 C 0.8843(2) 0.0225(8) 0.28063(17) 0.034(2) Uani 1 1 d . . .
H12L H 0.8634 0.0569 0.2688 0.041 Uiso 1 1 calc R . .
H12M H 0.9052 0.0398 0.2713 0.041 Uiso 1 1 calc R . .
C126 C 0.8884(2) 0.0911(8) 0.30887(17) 0.037(2) Uani 1 1 d . . .
H12N H 0.8666 0.0792 0.3175 0.044 Uiso 1 1 calc R . .
H12O H 0.8917 0.1852 0.3062 0.044 Uiso 1 1 calc R . .
C127 C 0.9561(2) 0.0334(8) 0.38518(17) 0.032(2) Uani 1 1 d . . .
H127 H 0.9461 -0.0555 0.3865 0.039 Uiso 1 1 calc R . .
C128 C 0.9920(2) 0.0156(9) 0.37522(18) 0.040(2) Uani 1 1 d . . .
H12P H 0.9888 -0.0247 0.3567 0.047 Uiso 1 1 calc R . .
H12Q H 1.0031 0.1014 0.3737 0.047 Uiso 1 1 calc R . .
C129 C 1.0160(3) -0.0692(11) 0.3950(2) 0.053(3) Uani 1 1 d . . .
H12R H 1.0396 -0.0730 0.3888 0.063 Uiso 1 1 calc R . .
H12S H 1.0064 -0.1583 0.3947 0.063 Uiso 1 1 calc R . .
C130 C 1.0194(3) -0.0157(13) 0.4247(2) 0.064(3) Uani 1 1 d . . .
H13C H 1.0334 -0.0767 0.4373 0.077 Uiso 1 1 calc R . .
H13D H 1.0320 0.0682 0.4255 0.077 Uiso 1 1 calc R . .
C131 C 0.9833(3) 0.0032(11) 0.4341(2) 0.053(3) Uani 1 1 d . . .
H13E H 0.9718 -0.0822 0.4353 0.063 Uiso 1 1 calc R . .
H13F H 0.9862 0.0424 0.4528 0.063 Uiso 1 1 calc R . .
C132 C 0.9603(2) 0.0891(10) 0.41452(18) 0.043(2) Uani 1 1 d . . .
H13G H 0.9708 0.1767 0.4145 0.052 Uiso 1 1 calc R . .
H13H H 0.9368 0.0973 0.4208 0.052 Uiso 1 1 calc R . .
C133 C 0.9459(2) 0.2765(7) 0.35412(17) 0.0274(18) Uani 1 1 d . . .
H13I H 0.9624 0.3029 0.3705 0.033 Uiso 1 1 calc R . .
H13J H 0.9595 0.2634 0.3385 0.033 Uiso 1 1 calc R . .
C134 C 0.91857(19) 0.3829(8) 0.34688(17) 0.0273(18) Uani 1 1 d . . .
H13K H 0.9062 0.3694 0.3280 0.033 Uiso 1 1 calc R . .
H13L H 0.9302 0.4688 0.3476 0.033 Uiso 1 1 calc R . .
C135 C 0.9095(2) 0.4552(8) 0.40363(17) 0.0311(19) Uani 1 1 d . . .
H135 H 0.9224 0.3843 0.4147 0.037 Uiso 1 1 calc R . .
C136 C 0.9379(2) 0.5537(9) 0.39841(19) 0.042(2) Uani 1 1 d . . .
H13M H 0.9271 0.6258 0.3869 0.050 Uiso 1 1 calc R . .
H13N H 0.9555 0.5114 0.3882 0.050 Uiso 1 1 calc R . .
C137 C 0.9562(3) 0.6075(11) 0.4261(2) 0.055(3) Uani 1 1 d . . .
H13O H 0.9690 0.5366 0.4367 0.066 Uiso 1 1 calc R . .
H13P H 0.9736 0.6742 0.4224 0.066 Uiso 1 1 calc R . .
C138 C 0.9300(3) 0.6661(11) 0.4428(2) 0.060(3) Uani 1 1 d . . .
H13Q H 0.9177 0.7389 0.4325 0.072 Uiso 1 1 calc R . .
H13R H 0.9423 0.7005 0.4604 0.072 Uiso 1 1 calc R . .
C139 C 0.9035(3) 0.5655(11) 0.4489(2) 0.056(3) Uani 1 1 d . . .
H13S H 0.8863 0.6054 0.4598 0.067 Uiso 1 1 calc R . .
H13T H 0.9156 0.4949 0.4601 0.067 Uiso 1 1 calc R . .
C140 C 0.8838(2) 0.5085(9) 0.42182(18) 0.037(2) Uani 1 1 d . . .
H14C H 0.8679 0.4385 0.4263 0.045 Uiso 1 1 calc R . .
H14D H 0.8694 0.5771 0.4117 0.045 Uiso 1 1 calc R . .
C141 C 0.8496(2) 0.4788(8) 0.35869(16) 0.0264(18) Uani 1 1 d . . .
H141 H 0.8330 0.4804 0.3728 0.032 Uiso 1 1 calc R . .
C142 C 0.8582(2) 0.6183(8) 0.35255(18) 0.033(2) Uani 1 1 d . . .
H14E H 0.8748 0.6201 0.3387 0.040 Uiso 1 1 calc R . .
H14F H 0.8698 0.6597 0.3696 0.040 Uiso 1 1 calc R . .
C143 C 0.8251(2) 0.6961(8) 0.34154(18) 0.037(2) Uani 1 1 d . . .
H14G H 0.8094 0.7017 0.3561 0.045 Uiso 1 1 calc R . .
H14H H 0.8320 0.7853 0.3370 0.045 Uiso 1 1 calc R . .
C144 C 0.8053(2) 0.6327(8) 0.31571(19) 0.036(2) Uani 1 1 d . . .
H14I H 0.8198 0.6371 0.3004 0.044 Uiso 1 1 calc R . .
H14J H 0.7832 0.6806 0.3100 0.044 Uiso 1 1 calc R . .
C145 C 0.7967(2) 0.4897(9) 0.3214(2) 0.042(2) Uani 1 1 d . . .
H14K H 0.7798 0.4859 0.3351 0.050 Uiso 1 1 calc R . .
H14L H 0.7856 0.4485 0.3042 0.050 Uiso 1 1 calc R . .
C146 C 0.8301(2) 0.4152(8) 0.33254(17) 0.034(2) Uani 1 1 d . . .
H14M H 0.8460 0.4116 0.3181 0.040 Uiso 1 1 calc R . .
H14N H 0.8238 0.3252 0.3369 0.040 Uiso 1 1 calc R . .
C147 C 0.83394(19) -0.0412(8) 0.40567(15) 0.0227(17) Uani 1 1 d . . .
C148 C 0.81816(19) 0.0715(8) 0.41228(15) 0.0245(18) Uani 1 1 d . . .
C149 C 0.7923(2) 0.0682(8) 0.42987(15) 0.0284(18) Uani 1 1 d . . .
H149 H 0.7821 0.1470 0.4350 0.034 Uiso 1 1 calc R . .
C150 C 0.7811(2) -0.0503(8) 0.44022(16) 0.0264(18) Uani 1 1 d . . .
C151 C 0.79687(19) -0.1674(8) 0.43279(16) 0.0258(17) Uani 1 1 d . . .
C152 C 0.82324(19) -0.1580(8) 0.41553(16) 0.0279(18) Uani 1 1 d . . .
H152 H 0.8342 -0.2352 0.4104 0.034 Uiso 1 1 calc R . .
C153 C 0.8232(2) -0.2057(10) 0.51535(19) 0.045(2) Uani 1 1 d . . .
H15C H 0.8213 -0.1269 0.5266 0.054 Uiso 1 1 calc R . .
H15D H 0.8269 -0.2799 0.5282 0.054 Uiso 1 1 calc R . .
C154 C 0.8551(3) -0.1926(12) 0.5010(2) 0.066(4) Uani 1 1 d . . .
H15E H 0.8539 -0.2570 0.4859 0.079 Uiso 1 1 calc R . .
H15F H 0.8763 -0.2121 0.5142 0.079 Uiso 1 1 calc R . .
C155 C 0.8589(3) -0.0546(13) 0.4888(2) 0.071(3) Uani 1 1 d . . .
H15G H 0.8378 -0.0374 0.4753 0.085 Uiso 1 1 calc R . .
H15H H 0.8589 0.0089 0.5040 0.085 Uiso 1 1 calc R . .
C156 C 0.8910(4) -0.0294(18) 0.4746(3) 0.111(6) Uani 1 1 d . . .
H15I H 0.8904 0.0600 0.4678 0.166 Uiso 1 1 calc R . .
H15J H 0.8911 -0.0893 0.4591 0.166 Uiso 1 1 calc R . .
H15K H 0.9122 -0.0424 0.4878 0.166 Uiso 1 1 calc R . .
C157 C 0.7343(2) -0.3458(9) 0.5058(2) 0.040(2) Uani 1 1 d . . .
H15L H 0.7453 -0.4245 0.5147 0.048 Uiso 1 1 calc R . .
H15M H 0.7245 -0.2946 0.5201 0.048 Uiso 1 1 calc R . .
C158 C 0.7047(2) -0.3858(11) 0.4839(2) 0.050(3) Uani 1 1 d . . .
H15N H 0.7145 -0.4370 0.4696 0.060 Uiso 1 1 calc R . .
H15O H 0.6936 -0.3073 0.4750 0.060 Uiso 1 1 calc R . .
C159 C 0.6760(3) -0.4683(12) 0.4960(2) 0.058(3) Uani 1 1 d . . .
H15P H 0.6580 -0.4958 0.4807 0.070 Uiso 1 1 calc R . .
H15Q H 0.6871 -0.5474 0.5047 0.070 Uiso 1 1 calc R . .
C160 C 0.6586(3) -0.3968(13) 0.5168(2) 0.075(4) Uani 1 1 d . . .
H16C H 0.6411 -0.4527 0.5237 0.113 Uiso 1 1 calc R . .
H16D H 0.6470 -0.3196 0.5082 0.113 Uiso 1 1 calc R . .
H16E H 0.6762 -0.3706 0.5321 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.38080(7) 0.7098(3) 0.58572(6) 0.0591(7) Uani 1 1 d . . .
Cl2 Cl 0.45514(8) 0.5772(3) 0.61419(8) 0.0798(10) Uani 1 1 d . . .
C161 C 0.3914(3) 0.6709(10) 0.6213(2) 0.054(3) Uani 1 1 d . . .
H16F H 0.3778 0.7282 0.6322 0.065 Uiso 1 1 calc R . .
H16G H 0.3841 0.5805 0.6242 0.065 Uiso 1 1 calc R . .
C162 C 0.4288(3) 0.6840(10) 0.6315(2) 0.059(3) Uani 1 1 d . . .
H16H H 0.4326 0.6654 0.6515 0.071 Uiso 1 1 calc R . .
H16I H 0.4362 0.7745 0.6287 0.071 Uiso 1 1 calc R . .
Cl3 Cl 0.96658(7) 0.8766(3) 0.09892(6) 0.0696(8) Uani 1 1 d . . .
Cl4 Cl 0.88079(9) 0.8571(4) 0.08563(10) 0.1101(15) Uani 1 1 d . . .
C163 C 0.9387(3) 0.8110(13) 0.1210(3) 0.075(4) Uani 1 1 d . . .
H16J H 0.9354 0.7180 0.1164 0.090 Uiso 1 1 calc R . .
H16K H 0.9508 0.8165 0.1401 0.090 Uiso 1 1 calc R . .
C164 C 0.9040(4) 0.8709(12) 0.1202(3) 0.082(4) Uani 1 1 d . . .
H16L H 0.9065 0.9633 0.1256 0.098 Uiso 1 1 calc R . .
H16M H 0.8905 0.8268 0.1335 0.098 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Sn1 C33 115.0(10) . . ?
C37 Sn1 C37A 6(2) . . ?
C33 Sn1 C37A 114.4(10) . . ?
C37 Sn1 S4 117.7(5) . . ?
C33 Sn1 S4 114.4(2) . . ?
C37A Sn1 S4 114.1(6) . . ?
C37 Sn1 S3 105.9(14) . . ?
C33 Sn1 S3 109.3(2) . . ?
C37A Sn1 S3 111.2(14) . . ?
S4 Sn1 S3 91.00(7) . . ?
S1 Ni1 P2 170.20(10) . . ?
S1 Ni1 S2 92.13(8) . . ?
P2 Ni1 S2 91.24(9) . . ?
S1 Ni1 P1 90.03(9) . . ?
P2 Ni1 P1 88.22(9) . . ?
S2 Ni1 P1 170.10(10) . . ?
C1 S1 Ni1 104.5(3) . . ?
C2 S2 Ni1 104.3(3) . . ?
C3 S3 Sn1 99.2(3) . . ?
C4 S4 Sn1 99.3(3) . . ?
C13 P1 C31 107.4(4) . . ?
C13 P1 C7 105.4(4) . . ?
C31 P1 C7 105.4(4) . . ?
C13 P1 Ni1 115.5(3) . . ?
C31 P1 Ni1 109.5(3) . . ?
C7 P1 Ni1 113.0(3) . . ?
C25 P2 C32 103.5(4) . . ?
C25 P2 C19 105.2(4) . . ?
C32 P2 C19 106.0(4) . . ?
C25 P2 Ni1 114.6(3) . . ?
C32 P2 Ni1 110.4(3) . . ?
C19 P2 Ni1 116.0(3) . . ?
C5 C1 C2 119.0(8) . . ?
C5 C1 S1 121.6(6) . . ?
C2 C1 S1 119.5(6) . . ?
C6 C2 C1 118.4(7) . . ?
C6 C2 S2 122.1(6) . . ?
C1 C2 S2 119.5(6) . . ?
C5 C3 C4 118.8(7) . . ?
C5 C3 S3 116.4(6) . . ?
C4 C3 S3 124.8(6) . . ?
C6 C4 C3 118.6(7) . . ?
C6 C4 S4 116.3(6) . . ?
C3 C4 S4 125.1(6) . . ?
C3 C5 C1 122.2(7) . . ?
C3 C5 H5 118.9 . . ?
C1 C5 H5 118.9 . . ?
C4 C6 C2 122.9(7) . . ?
C4 C6 H6 118.6 . . ?
C2 C6 H6 118.6 . . ?
C12 C7 C8 110.5(7) . . ?
C12 C7 P1 110.7(6) . . ?
C8 C7 P1 112.5(5) . . ?
C12 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
P1 C7 H7 107.6 . . ?
C9 C8 C7 111.8(7) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 111.4(7) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.6(7) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.1(8) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C7 C12 C11 113.2(7) . . ?
C7 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 109.5(7) . . ?
C14 C13 P1 112.2(6) . . ?
C18 C13 P1 116.3(6) . . ?
C14 C13 H13 106.1 . . ?
C18 C13 H13 106.1 . . ?
P1 C13 H13 106.1 . . ?
C13 C14 C15 109.2(7) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 112.3(8) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.1(7) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.4(8) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C13 111.3(7) . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C24 110.3(7) . . ?
C20 C19 P2 112.2(6) . . ?
C24 C19 P2 113.6(6) . . ?
C20 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
P2 C19 H19 106.8 . . ?
C21 C20 C19 111.0(7) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.6(8) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.2(8) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.4(8) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 108.2(7) . . ?
C19 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C19 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C30 109.5(7) . . ?
C26 C25 P2 113.3(6) . . ?
C30 C25 P2 111.3(5) . . ?
C26 C25 H25 107.5 . . ?
C30 C25 H25 107.5 . . ?
P2 C25 H25 107.5 . . ?
C27 C26 C25 111.5(7) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 110.8(7) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 110.2(7) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 112.5(7) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C25 112.4(7) . . ?
C29 C30 H30A 109.1 . . ?
C25 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C25 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 P1 111.3(6) . . ?
C32 C31 H31A 109.4 . . ?
P1 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
P1 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 P2 110.3(6) . . ?
C31 C32 H32A 109.6 . . ?
P2 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
P2 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 Sn1 112.6(17) . . ?
C34 C33 H33A 109.1 . . ?
Sn1 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
Sn1 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 112(2) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 114(3) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C34A H34C 108.7 . . ?
C35A C34A H34D 108.7 . . ?
H34C C34A H34D 107.6 . . ?
C36A C35A C34A 104(2) . . ?
C36A C35A H35C 110.9 . . ?
C34A C35A H35C 110.9 . . ?
C36A C35A H35D 110.9 . . ?
C34A C35A H35D 110.9 . . ?
H35C C35A H35D 108.9 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38 C37 Sn1 100.5(11) . . ?
C38 C37 H37A 111.7 . . ?
Sn1 C37 H37A 111.7 . . ?
C38 C37 H37B 111.7 . . ?
Sn1 C37 H37B 111.7 . . ?
H37A C37 H37B 109.4 . . ?
C39 C38 C37 117.1(17) . . ?
C39 C38 H38A 108.0 . . ?
C37 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
C37 C38 H38B 108.0 . . ?
H38A C38 H38B 107.3 . . ?
C38 C39 C40 99.0(12) . . ?
C38 C39 H39A 112.0 . . ?
C40 C39 H39A 112.0 . . ?
C38 C39 H39B 112.0 . . ?
C40 C39 H39B 112.0 . . ?
H39A C39 H39B 109.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38A C37A Sn1 114.7(12) . . ?
C38A C37A H37C 108.6 . . ?
Sn1 C37A H37C 108.6 . . ?
C38A C37A H37D 108.6 . . ?
Sn1 C37A H37D 108.6 . . ?
H37C C37A H37D 107.6 . . ?
C39A C38A C37A 123.3(17) . . ?
C39A C38A H38C 106.5 . . ?
C37A C38A H38C 106.5 . . ?
C39A C38A H38D 106.5 . . ?
C37A C38A H38D 106.5 . . ?
H38C C38A H38D 106.5 . . ?
C38A C39A C40A 103.4(13) . . ?
C38A C39A H39C 111.1 . . ?
C40A C39A H39C 111.1 . . ?
C38A C39A H39D 111.1 . . ?
C40A C39A H39D 111.1 . . ?
H39C C39A H39D 109.0 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C77 Sn2 C73 115.5(3) . . ?
C77 Sn2 S8 114.1(2) . . ?
C73 Sn2 S8 114.3(2) . . ?
C77 Sn2 S7 109.2(2) . . ?
C73 Sn2 S7 110.2(2) . . ?
S8 Sn2 S7 90.65(6) . . ?
P4 Ni2 P3 87.72(8) . . ?
P4 Ni2 S5 171.74(9) . . ?
P3 Ni2 S5 91.53(8) . . ?
P4 Ni2 S6 89.82(8) . . ?
P3 Ni2 S6 171.68(9) . . ?
S5 Ni2 S6 92.04(8) . . ?
C67 S5 Ni2 104.0(3) . . ?
C68 S6 Ni2 104.4(2) . . ?
C70 S7 Sn2 99.4(2) . . ?
C71 S8 Sn2 99.0(2) . . ?
C53 P3 C47 105.7(4) . . ?
C53 P3 C41 103.4(4) . . ?
C47 P3 C41 104.6(4) . . ?
C53 P3 Ni2 110.4(3) . . ?
C47 P3 Ni2 116.2(3) . . ?
C41 P3 Ni2 115.2(3) . . ?
C54 P4 C61 107.0(4) . . ?
C54 P4 C55 103.4(3) . . ?
C61 P4 C55 106.0(4) . . ?
C54 P4 Ni2 110.8(3) . . ?
C61 P4 Ni2 115.0(3) . . ?
C55 P4 Ni2 113.9(2) . . ?
C46 C41 C42 110.5(7) . . ?
C46 C41 P3 113.9(6) . . ?
C42 C41 P3 111.0(5) . . ?
C46 C41 H41 107.0 . . ?
C42 C41 H41 107.0 . . ?
P3 C41 H41 107.0 . . ?
C41 C42 C43 112.9(7) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 111.5(7) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.1(7) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 110.3(7) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C41 C46 C45 111.4(7) . . ?
C41 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C41 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C52 C47 C48 110.5(7) . . ?
C52 C47 P3 112.0(6) . . ?
C48 C47 P3 113.7(6) . . ?
C52 C47 H47 106.7 . . ?
C48 C47 H47 106.7 . . ?
P3 C47 H47 106.7 . . ?
C47 C48 C49 109.1(7) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C48 111.4(8) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 110.2(7) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C52 110.9(7) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C47 C52 C51 110.2(7) . . ?
C47 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C47 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 P3 110.9(5) . . ?
C54 C53 H53A 109.5 . . ?
P3 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
P3 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 P4 110.1(5) . . ?
C53 C54 H54A 109.6 . . ?
P4 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
P4 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C60 C55 C56 109.9(6) . . ?
C60 C55 P4 110.9(5) . . ?
C56 C55 P4 112.8(5) . . ?
C60 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
P4 C55 H55 107.7 . . ?
C57 C56 C55 111.4(6) . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.3(6) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 110.5(6) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 112.7(7) . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 C55 112.5(6) . . ?
C59 C60 H60A 109.1 . . ?
C55 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C55 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C66 111.1(7) . . ?
C62 C61 P4 110.9(6) . . ?
C66 C61 P4 116.1(6) . . ?
C62 C61 H61 106.0 . . ?
C66 C61 H61 106.0 . . ?
P4 C61 H61 106.0 . . ?
C61 C62 C63 108.9(7) . . ?
C61 C62 H62A 109.9 . . ?
C63 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C62 110.4(7) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 111.9(8) . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 112.6(10) . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C61 108.0(7) . . ?
C65 C66 H66A 110.1 . . ?
C61 C66 H66A 110.1 . . ?
C65 C66 H66B 110.1 . . ?
C61 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C68 C67 C72 119.5(6) . . ?
C68 C67 S5 120.1(6) . . ?
C72 C67 S5 120.4(5) . . ?
C67 C68 C69 119.1(6) . . ?
C67 C68 S6 119.3(5) . . ?
C69 C68 S6 121.6(5) . . ?
C70 C69 C68 121.8(6) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 C70 C71 119.3(6) . . ?
C69 C70 S7 116.6(5) . . ?
C71 C70 S7 124.0(5) . . ?
C70 C71 C72 119.3(6) . . ?
C70 C71 S8 126.0(5) . . ?
C72 C71 S8 114.8(5) . . ?
C71 C72 C67 120.9(6) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C74 C73 Sn2 112.9(5) . . ?
C74 C73 H73A 109.0 . . ?
Sn2 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
Sn2 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C75 C74 C73 114.3(8) . . ?
C75 C74 H74A 108.7 . . ?
C73 C74 H74A 108.7 . . ?
C75 C74 H74B 108.7 . . ?
C73 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
C74 C75 C76 114.9(8) . . ?
C74 C75 H75A 108.6 . . ?
C76 C75 H75A 108.6 . . ?
C74 C75 H75B 108.6 . . ?
C76 C75 H75B 108.6 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 Sn2 114.5(5) . . ?
C78 C77 H77A 108.6 . . ?
Sn2 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
Sn2 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 C79 112.9(6) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 113.2(7) . . ?
C80 C79 H79A 108.9 . . ?
C78 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
C78 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C117 Sn3 C113 117.0(4) . . ?
C117 Sn3 S11 112.8(3) . . ?
C113 Sn3 S11 117.2(3) . . ?
C117 Sn3 S12 110.6(2) . . ?
C113 Sn3 S12 108.0(2) . . ?
S11 Sn3 S12 86.76(7) . . ?
S9 Ni3 S10 92.30(8) . . ?
S9 Ni3 P5 88.21(9) . . ?
S10 Ni3 P5 176.64(10) . . ?
S9 Ni3 P6 175.96(9) . . ?
S10 Ni3 P6 91.41(9) . . ?
P5 Ni3 P6 87.99(9) . . ?
C107 S9 Ni3 104.5(3) . . ?
C108 S10 Ni3 103.4(3) . . ?
C110 S11 Sn3 93.9(3) . . ?
C111 S12 Sn3 92.7(3) . . ?
C81 P5 C87 105.6(4) . . ?
C81 P5 C93 105.1(4) . . ?
C87 P5 C93 104.2(4) . . ?
C81 P5 Ni3 113.8(3) . . ?
C87 P5 Ni3 117.7(3) . . ?
C93 P5 Ni3 109.4(3) . . ?
C94 P6 C101 105.5(4) . . ?
C94 P6 C95 105.9(4) . . ?
C101 P6 C95 108.8(4) . . ?
C94 P6 Ni3 106.7(3) . . ?
C101 P6 Ni3 111.6(3) . . ?
C95 P6 Ni3 117.5(3) . . ?
C82 C81 C86 110.2(8) . . ?
C82 C81 P5 112.1(6) . . ?
C86 C81 P5 114.5(6) . . ?
C82 C81 H81 106.5 . . ?
C86 C81 H81 106.5 . . ?
P5 C81 H81 106.5 . . ?
C83 C82 C81 112.1(9) . . ?
C83 C82 H82A 109.2 . . ?
C81 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 C84 111.4(9) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C85 111.0(9) . . ?
C83 C84 H84A 109.4 . . ?
C85 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C85 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C86 C85 C84 112.3(9) . . ?
C86 C85 H85A 109.2 . . ?
C84 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 C81 111.1(8) . . ?
C85 C86 H86A 109.4 . . ?
C81 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
C81 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C92 109.5(8) . . ?
C88 C87 P5 115.7(6) . . ?
C92 C87 P5 110.7(6) . . ?
C88 C87 H87 106.8 . . ?
C92 C87 H87 106.8 . . ?
P5 C87 H87 106.8 . . ?
C89 C88 C87 111.0(7) . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C90 C89 C88 112.3(8) . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 C91 112.2(8) . . ?
C89 C90 H90A 109.2 . . ?
C91 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
C90 C91 C92 110.6(8) . . ?
C90 C91 H91A 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C91 C92 C87 112.1(8) . . ?
C91 C92 H92A 109.2 . . ?
C87 C92 H92A 109.2 . . ?
C91 C92 H92B 109.2 . . ?
C87 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C94 C93 P5 108.4(6) . . ?
C94 C93 H93A 110.0 . . ?
P5 C93 H93A 110.0 . . ?
C94 C93 H93B 110.0 . . ?
P5 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C93 C94 P6 109.1(6) . . ?
C93 C94 H94A 109.9 . . ?
P6 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
P6 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C100 C95 C96 109.2(7) . . ?
C100 C95 P6 110.5(6) . . ?
C96 C95 P6 116.3(6) . . ?
C100 C95 H95 106.8 . . ?
C96 C95 H95 106.8 . . ?
P6 C95 H95 106.8 . . ?
C97 C96 C95 110.7(7) . . ?
C97 C96 H96A 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
C96 C97 C98 112.3(8) . . ?
C96 C97 H97A 109.1 . . ?
C98 C97 H97A 109.1 . . ?
C96 C97 H97B 109.1 . . ?
C98 C97 H97B 109.1 . . ?
H97A C97 H97B 107.9 . . ?
C99 C98 C97 110.0(8) . . ?
C99 C98 H98A 109.7 . . ?
C97 C98 H98A 109.7 . . ?
C99 C98 H98B 109.7 . . ?
C97 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
C98 C99 C100 111.2(8) . . ?
C98 C99 H99A 109.4 . . ?
C100 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C100 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C95 C100 C99 112.1(8) . . ?
C95 C100 H10C 109.2 . . ?
C99 C100 H10C 109.2 . . ?
C95 C100 H10D 109.2 . . ?
C99 C100 H10D 109.2 . . ?
H10C C100 H10D 107.9 . . ?
C102 C101 C106 111.0(8) . . ?
C102 C101 P6 112.0(6) . . ?
C106 C101 P6 115.7(7) . . ?
C102 C101 H101 105.7 . . ?
C106 C101 H101 105.7 . . ?
P6 C101 H101 105.7 . . ?
C103 C102 C101 112.9(8) . . ?
C103 C102 H10E 109.0 . . ?
C101 C102 H10E 109.0 . . ?
C103 C102 H10F 109.0 . . ?
C101 C102 H10F 109.0 . . ?
H10E C102 H10F 107.8 . . ?
C104 C103 C102 111.4(9) . . ?
C104 C103 H10G 109.4 . . ?
C102 C103 H10G 109.4 . . ?
C104 C103 H10H 109.4 . . ?
C102 C103 H10H 109.4 . . ?
H10G C103 H10H 108.0 . . ?
C105 C104 C103 110.6(10) . . ?
C105 C104 H10I 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C105 C104 H10J 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 108.1 . . ?
C104 C105 C106 111.6(10) . . ?
C104 C105 H10K 109.3 . . ?
C106 C105 H10K 109.3 . . ?
C104 C105 H10L 109.3 . . ?
C106 C105 H10L 109.3 . . ?
H10K C105 H10L 108.0 . . ?
C105 C106 C101 111.0(9) . . ?
C105 C106 H10M 109.4 . . ?
C101 C106 H10M 109.4 . . ?
C105 C106 H10N 109.4 . . ?
C101 C106 H10N 109.4 . . ?
H10M C106 H10N 108.0 . . ?
C108 C107 C112 121.1(7) . . ?
C108 C107 S9 118.5(6) . . ?
C112 C107 S9 120.3(6) . . ?
C107 C108 C109 118.0(7) . . ?
C107 C108 S10 120.9(6) . . ?
C109 C108 S10 121.0(6) . . ?
C110 C109 C108 121.7(7) . . ?
C110 C109 H109 119.2 . . ?
C108 C109 H109 119.2 . . ?
C109 C110 C111 119.2(7) . . ?
C109 C110 S11 118.1(6) . . ?
C111 C110 S11 122.5(6) . . ?
C112 C111 C110 118.8(7) . . ?
C112 C111 S12 118.1(6) . . ?
C110 C111 S12 123.1(6) . . ?
C107 C112 C111 121.1(7) . . ?
C107 C112 H112 119.4 . . ?
C111 C112 H112 119.4 . . ?
C114 C113 Sn3 116.6(6) . . ?
C114 C113 H11C 108.1 . . ?
Sn3 C113 H11C 108.1 . . ?
C114 C113 H11D 108.1 . . ?
Sn3 C113 H11D 108.1 . . ?
H11C C113 H11D 107.3 . . ?
C115 C114 C113 113.0(9) . . ?
C115 C114 H11E 109.0 . . ?
C113 C114 H11E 109.0 . . ?
C115 C114 H11F 109.0 . . ?
C113 C114 H11F 109.0 . . ?
H11E C114 H11F 107.8 . . ?
C114 C115 C116 114.3(10) . . ?
C114 C115 H11G 108.7 . . ?
C116 C115 H11G 108.7 . . ?
C114 C115 H11H 108.7 . . ?
C116 C115 H11H 108.7 . . ?
H11G C115 H11H 107.6 . . ?
C115 C116 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
H11I C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C118 C117 Sn3 112.9(6) . . ?
C118 C117 H11L 109.0 . . ?
Sn3 C117 H11L 109.0 . . ?
C118 C117 H11M 109.0 . . ?
Sn3 C117 H11M 109.0 . . ?
H11L C117 H11M 107.8 . . ?
C117 C118 C119 113.1(8) . . ?
C117 C118 H11N 108.9 . . ?
C119 C118 H11N 108.9 . . ?
C117 C118 H11O 108.9 . . ?
C119 C118 H11O 108.9 . . ?
H11N C118 H11O 107.8 . . ?
C120 C119 C118 110.6(11) . . ?
C120 C119 H11P 109.5 . . ?
C118 C119 H11P 109.5 . . ?
C120 C119 H11Q 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
H11P C119 H11Q 108.1 . . ?
C119 C120 H12C 109.5 . . ?
C119 C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C157 Sn4 C153 117.8(4) . . ?
C157 Sn4 S15 112.7(3) . . ?
C153 Sn4 S15 116.2(3) . . ?
C157 Sn4 S16 110.9(3) . . ?
C153 Sn4 S16 107.8(3) . . ?
S15 Sn4 S16 86.86(7) . . ?
S14 Ni4 S13 92.24(8) . . ?
S14 Ni4 P7 175.20(10) . . ?
S13 Ni4 P7 88.77(8) . . ?
S14 Ni4 P8 90.76(8) . . ?
S13 Ni4 P8 176.65(9) . . ?
P7 Ni4 P8 88.11(8) . . ?
C147 S13 Ni4 104.2(3) . . ?
C148 S14 Ni4 103.4(3) . . ?
C150 S15 Sn4 94.0(3) . . ?
C151 S16 Sn4 92.9(3) . . ?
C127 P7 C133 106.1(4) . . ?
C127 P7 C121 106.0(4) . . ?
C133 P7 C121 103.5(4) . . ?
C127 P7 Ni4 113.2(3) . . ?
C133 P7 Ni4 108.6(3) . . ?
C121 P7 Ni4 118.4(2) . . ?
C141 P8 C135 107.5(4) . . ?
C141 P8 C134 106.1(4) . . ?
C135 P8 C134 105.2(4) . . ?
C141 P8 Ni4 117.4(3) . . ?
C135 P8 Ni4 112.7(3) . . ?
C134 P8 Ni4 107.1(3) . . ?
C122 C121 C126 109.0(6) . . ?
C122 C121 P7 113.9(5) . . ?
C126 C121 P7 109.5(5) . . ?
C122 C121 H121 108.1 . . ?
C126 C121 H121 108.1 . . ?
P7 C121 H121 108.1 . . ?
C123 C122 C121 111.7(7) . . ?
C123 C122 H12F 109.3 . . ?
C121 C122 H12F 109.3 . . ?
C123 C122 H12G 109.3 . . ?
C121 C122 H12G 109.3 . . ?
H12F C122 H12G 107.9 . . ?
C124 C123 C122 111.2(7) . . ?
C124 C123 H12H 109.4 . . ?
C122 C123 H12H 109.4 . . ?
C124 C123 H12I 109.4 . . ?
C122 C123 H12I 109.4 . . ?
H12H C123 H12I 108.0 . . ?
C123 C124 C125 111.0(7) . . ?
C123 C124 H12J 109.4 . . ?
C125 C124 H12J 109.4 . . ?
C123 C124 H12K 109.4 . . ?
C125 C124 H12K 109.4 . . ?
H12J C124 H12K 108.0 . . ?
C124 C125 C126 110.2(7) . . ?
C124 C125 H12L 109.6 . . ?
C126 C125 H12L 109.6 . . ?
C124 C125 H12M 109.6 . . ?
C126 C125 H12M 109.6 . . ?
H12L C125 H12M 108.1 . . ?
C125 C126 C121 111.4(7) . . ?
C125 C126 H12N 109.4 . . ?
C121 C126 H12N 109.4 . . ?
C125 C126 H12O 109.4 . . ?
C121 C126 H12O 109.4 . . ?
H12N C126 H12O 108.0 . . ?
C128 C127 C132 110.7(7) . . ?
C128 C127 P7 114.8(6) . . ?
C132 C127 P7 112.1(6) . . ?
C128 C127 H127 106.2 . . ?
C132 C127 H127 106.2 . . ?
P7 C127 H127 106.2 . . ?
C129 C128 C127 111.3(7) . . ?
C129 C128 H12P 109.4 . . ?
C127 C128 H12P 109.4 . . ?
C129 C128 H12Q 109.4 . . ?
C127 C128 H12Q 109.4 . . ?
H12P C128 H12Q 108.0 . . ?
C128 C129 C130 111.2(9) . . ?
C128 C129 H12R 109.4 . . ?
C130 C129 H12R 109.4 . . ?
C128 C129 H12S 109.4 . . ?
C130 C129 H12S 109.4 . . ?
H12R C129 H12S 108.0 . . ?
C131 C130 C129 111.1(9) . . ?
C131 C130 H13C 109.4 . . ?
C129 C130 H13C 109.4 . . ?
C131 C130 H13D 109.4 . . ?
C129 C130 H13D 109.4 . . ?
H13C C130 H13D 108.0 . . ?
C132 C131 C130 111.2(8) . . ?
C132 C131 H13E 109.4 . . ?
C130 C131 H13E 109.4 . . ?
C132 C131 H13F 109.4 . . ?
C130 C131 H13F 109.4 . . ?
H13E C131 H13F 108.0 . . ?
C131 C132 C127 110.8(8) . . ?
C131 C132 H13G 109.5 . . ?
C127 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
C127 C132 H13H 109.5 . . ?
H13G C132 H13H 108.1 . . ?
C134 C133 P7 110.1(5) . . ?
C134 C133 H13I 109.6 . . ?
P7 C133 H13I 109.6 . . ?
C134 C133 H13J 109.6 . . ?
P7 C133 H13J 109.6 . . ?
H13I C133 H13J 108.2 . . ?
C133 C134 P8 107.7(5) . . ?
C133 C134 H13K 110.2 . . ?
P8 C134 H13K 110.2 . . ?
C133 C134 H13L 110.2 . . ?
P8 C134 H13L 110.2 . . ?
H13K C134 H13L 108.5 . . ?
C140 C135 C136 112.8(7) . . ?
C140 C135 P8 112.1(6) . . ?
C136 C135 P8 115.1(6) . . ?
C140 C135 H135 105.3 . . ?
C136 C135 H135 105.3 . . ?
P8 C135 H135 105.3 . . ?
C135 C136 C137 110.2(8) . . ?
C135 C136 H13M 109.6 . . ?
C137 C136 H13M 109.6 . . ?
C135 C136 H13N 109.6 . . ?
C137 C136 H13N 109.6 . . ?
H13M C136 H13N 108.1 . . ?
C138 C137 C136 111.1(9) . . ?
C138 C137 H13O 109.4 . . ?
C136 C137 H13O 109.4 . . ?
C138 C137 H13P 109.4 . . ?
C136 C137 H13P 109.4 . . ?
H13O C137 H13P 108.0 . . ?
C137 C138 C139 110.3(9) . . ?
C137 C138 H13Q 109.6 . . ?
C139 C138 H13Q 109.6 . . ?
C137 C138 H13R 109.6 . . ?
C139 C138 H13R 109.6 . . ?
H13Q C138 H13R 108.1 . . ?
C138 C139 C140 110.9(8) . . ?
C138 C139 H13S 109.5 . . ?
C140 C139 H13S 109.5 . . ?
C138 C139 H13T 109.5 . . ?
C140 C139 H13T 109.5 . . ?
H13S C139 H13T 108.0 . . ?
C135 C140 C139 110.9(7) . . ?
C135 C140 H14C 109.5 . . ?
C139 C140 H14C 109.5 . . ?
C135 C140 H14D 109.5 . . ?
C139 C140 H14D 109.5 . . ?
H14C C140 H14D 108.0 . . ?
C142 C141 C146 109.6(7) . . ?
C142 C141 P8 116.3(6) . . ?
C146 C141 P8 109.0(5) . . ?
C142 C141 H141 107.2 . . ?
C146 C141 H141 107.2 . . ?
P8 C141 H141 107.2 . . ?
C141 C142 C143 112.0(7) . . ?
C141 C142 H14E 109.2 . . ?
C143 C142 H14E 109.2 . . ?
C141 C142 H14F 109.2 . . ?
C143 C142 H14F 109.2 . . ?
H14E C142 H14F 107.9 . . ?
C144 C143 C142 111.3(7) . . ?
C144 C143 H14G 109.4 . . ?
C142 C143 H14G 109.4 . . ?
C144 C143 H14H 109.4 . . ?
C142 C143 H14H 109.4 . . ?
H14G C143 H14H 108.0 . . ?
C143 C144 C145 110.6(7) . . ?
C143 C144 H14I 109.5 . . ?
C145 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
C145 C144 H14J 109.5 . . ?
H14I C144 H14J 108.1 . . ?
C146 C145 C144 110.9(7) . . ?
C146 C145 H14K 109.5 . . ?
C144 C145 H14K 109.5 . . ?
C146 C145 H14L 109.5 . . ?
C144 C145 H14L 109.5 . . ?
H14K C145 H14L 108.0 . . ?
C145 C146 C141 111.9(7) . . ?
C145 C146 H14M 109.2 . . ?
C141 C146 H14M 109.2 . . ?
C145 C146 H14N 109.2 . . ?
C141 C146 H14N 109.2 . . ?
H14M C146 H14N 107.9 . . ?
C148 C147 C152 119.9(6) . . ?
C148 C147 S13 119.3(6) . . ?
C152 C147 S13 120.8(6) . . ?
C147 C148 C149 119.8(7) . . ?
C147 C148 S14 120.4(6) . . ?
C149 C148 S14 119.8(6) . . ?
C148 C149 C150 121.1(8) . . ?
C148 C149 H149 119.4 . . ?
C150 C149 H149 119.4 . . ?
C149 C150 C151 119.0(7) . . ?
C149 C150 S15 118.4(6) . . ?
C151 C150 S15 122.5(6) . . ?
C152 C151 C150 117.4(7) . . ?
C152 C151 S16 119.2(6) . . ?
C150 C151 S16 123.4(6) . . ?
C147 C152 C151 122.8(7) . . ?
C147 C152 H152 118.6 . . ?
C151 C152 H152 118.6 . . ?
C154 C153 Sn4 116.8(7) . . ?
C154 C153 H15C 108.1 . . ?
Sn4 C153 H15C 108.1 . . ?
C154 C153 H15D 108.1 . . ?
Sn4 C153 H15D 108.1 . . ?
H15C C153 H15D 107.3 . . ?
C153 C154 C155 112.7(9) . . ?
C153 C154 H15E 109.1 . . ?
C155 C154 H15E 109.1 . . ?
C153 C154 H15F 109.1 . . ?
C155 C154 H15F 109.1 . . ?
H15E C154 H15F 107.8 . . ?
C156 C155 C154 117.0(12) . . ?
C156 C155 H15G 108.0 . . ?
C154 C155 H15G 108.0 . . ?
C156 C155 H15H 108.0 . . ?
C154 C155 H15H 108.0 . . ?
H15G C155 H15H 107.3 . . ?
C155 C156 H15I 109.5 . . ?
C155 C156 H15J 109.5 . . ?
H15I C156 H15J 109.5 . . ?
C155 C156 H15K 109.5 . . ?
H15I C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
C158 C157 Sn4 112.8(6) . . ?
C158 C157 H15L 109.0 . . ?
Sn4 C157 H15L 109.0 . . ?
C158 C157 H15M 109.0 . . ?
Sn4 C157 H15M 109.0 . . ?
H15L C157 H15M 107.8 . . ?
C157 C158 C159 112.5(8) . . ?
C157 C158 H15N 109.1 . . ?
C159 C158 H15N 109.1 . . ?
C157 C158 H15O 109.1 . . ?
C159 C158 H15O 109.1 . . ?
H15N C158 H15O 107.8 . . ?
C160 C159 C158 112.9(10) . . ?
C160 C159 H15P 109.0 . . ?
C158 C159 H15P 109.0 . . ?
C160 C159 H15Q 109.0 . . ?
C158 C159 H15Q 109.0 . . ?
H15P C159 H15Q 107.8 . . ?
C159 C160 H16C 109.5 . . ?
C159 C160 H16D 109.5 . . ?
H16C C160 H16D 109.5 . . ?
C159 C160 H16E 109.5 . . ?
H16C C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C162 C161 Cl1 113.7(8) . . ?
C162 C161 H16F 108.8 . . ?
Cl1 C161 H16F 108.8 . . ?
C162 C161 H16G 108.8 . . ?
Cl1 C161 H16G 108.8 . . ?
H16F C161 H16G 107.7 . . ?
C161 C162 Cl2 111.9(8) . . ?
C161 C162 H16H 109.2 . . ?
Cl2 C162 H16H 109.2 . . ?
C161 C162 H16I 109.2 . . ?
Cl2 C162 H16I 109.2 . . ?
H16H C162 H16I 107.9 . . ?
C164 C163 Cl3 116.7(9) . . ?
C164 C163 H16J 108.1 . . ?
Cl3 C163 H16J 108.1 . . ?
C164 C163 H16K 108.1 . . ?
Cl3 C163 H16K 108.1 . . ?
H16J C163 H16K 107.3 . . ?
C163 C164 Cl4 108.9(9) . . ?
C163 C164 H16L 109.9 . . ?
Cl4 C164 H16L 109.9 . . ?
C163 C164 H16M 109.9 . . ?
Cl4 C164 H16M 109.9 . . ?
H16L C164 H16M 108.3 . . ?
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 C37 2.132(14) . ?
Sn1 C33 2.135(9) . ?
Sn1 C37A 2.149(14) . ?
Sn1 S4 2.403(2) . ?
Sn1 S3 2.429(2) . ?
Ni1 S1 2.164(2) . ?
Ni1 P2 2.168(2) . ?
Ni1 S2 2.170(2) . ?
Ni1 P1 2.170(2) . ?
S1 C1 1.749(8) . ?
S2 C2 1.749(8) . ?
S3 C3 1.770(7) . ?
S4 C4 1.776(8) . ?
P1 C13 1.830(8) . ?
P1 C31 1.830(8) . ?
P1 C7 1.835(8) . ?
P2 C25 1.842(8) . ?
P2 C32 1.843(9) . ?
P2 C19 1.849(8) . ?
C1 C5 1.398(11) . ?
C1 C2 1.398(11) . ?
C2 C6 1.398(11) . ?
C3 C5 1.390(11) . ?
C3 C4 1.410(10) . ?
C4 C6 1.381(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.528(11) . ?
C7 C8 1.540(10) . ?
C7 H7 1.0000 . ?
C8 C9 1.521(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(11) . ?
C13 C18 1.540(12) . ?
C13 H13 1.0000 . ?
C14 C15 1.535(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.537(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(12) . ?
C19 C24 1.545(11) . ?
C19 H19 1.0000 . ?
C20 C21 1.529(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.548(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.543(12) . ?
C25 C30 1.544(11) . ?
C25 H25 1.0000 . ?
C26 C27 1.516(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.519(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.536(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34A C35A 1.530(10) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.517(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.534(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.495(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.539(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37A C38A 1.534(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.495(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.539(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
Sn2 C77 2.140(7) . ?
Sn2 C73 2.153(7) . ?
Sn2 S8 2.4058(18) . ?
Sn2 S7 2.4277(19) . ?
Ni2 P4 2.170(2) . ?
Ni2 P3 2.172(2) . ?
Ni2 S5 2.173(2) . ?
Ni2 S6 2.175(2) . ?
S5 C67 1.762(7) . ?
S6 C68 1.758(7) . ?
S7 C70 1.778(7) . ?
S8 C71 1.779(7) . ?
P3 C53 1.841(8) . ?
P3 C47 1.846(8) . ?
P3 C41 1.859(8) . ?
P4 C54 1.835(7) . ?
P4 C61 1.837(8) . ?
P4 C55 1.848(7) . ?
C41 C46 1.513(11) . ?
C41 C42 1.530(11) . ?
C41 H41 1.0000 . ?
C42 C43 1.534(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.524(11) . ?
C47 C48 1.540(10) . ?
C47 H47 1.0000 . ?
C48 C49 1.542(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.539(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.512(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.564(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.543(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.534(10) . ?
C55 C56 1.535(10) . ?
C55 H55 1.0000 . ?
C56 C57 1.515(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.530(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.515(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.527(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.531(11) . ?
C61 C66 1.541(12) . ?
C61 H61 1.0000 . ?
C62 C63 1.551(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.535(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.478(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.539(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.383(10) . ?
C67 C72 1.412(10) . ?
C68 C69 1.405(10) . ?
C69 C70 1.387(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(10) . ?
C71 C72 1.401(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.505(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.460(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.529(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.513(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.522(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.514(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Sn3 C117 2.116(9) . ?
Sn3 C113 2.161(8) . ?
Sn3 S11 2.432(2) . ?
Sn3 S12 2.442(2) . ?
Ni3 S9 2.164(3) . ?
Ni3 S10 2.168(2) . ?
Ni3 P5 2.172(2) . ?
Ni3 P6 2.188(2) . ?
S9 C107 1.759(8) . ?
S10 C108 1.753(8) . ?
S11 C110 1.786(7) . ?
S12 C111 1.792(8) . ?
P5 C81 1.817(9) . ?
P5 C87 1.848(9) . ?
P5 C93 1.869(10) . ?
P6 C94 1.839(8) . ?
P6 C101 1.843(9) . ?
P6 C95 1.847(9) . ?
C81 C82 1.535(13) . ?
C81 C86 1.548(11) . ?
C81 H81 1.0000 . ?
C82 C83 1.510(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.522(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.530(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.502(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.528(12) . ?
C87 C92 1.537(11) . ?
C87 H87 1.0000 . ?
C88 C89 1.526(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.495(14) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.507(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.530(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.530(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C100 1.528(12) . ?
C95 C96 1.553(12) . ?
C95 H95 1.0000 . ?
C96 C97 1.514(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.514(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.512(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.532(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.527(12) . ?
C101 C106 1.537(13) . ?
C101 H101 1.0000 . ?
C102 C103 1.521(13) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.518(16) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.514(16) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.524(14) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.380(11) . ?
C107 C112 1.384(12) . ?
C108 C109 1.414(10) . ?
C109 C110 1.388(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.410(11) . ?
C111 C112 1.396(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.522(12) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.513(15) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.530(15) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C117 C118 1.501(13) . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 C119 1.583(15) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C119 C120 1.501(17) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
Sn4 C157 2.136(8) . ?
Sn4 C153 2.163(9) . ?
Sn4 S15 2.425(2) . ?
Sn4 S16 2.449(2) . ?
Ni4 S14 2.166(2) . ?
Ni4 S13 2.167(2) . ?
Ni4 P7 2.177(2) . ?
Ni4 P8 2.186(2) . ?
S13 C147 1.756(7) . ?
S14 C148 1.764(8) . ?
S15 C150 1.775(8) . ?
S16 C151 1.771(8) . ?
P7 C127 1.834(9) . ?
P7 C133 1.837(8) . ?
P7 C121 1.846(8) . ?
P8 C141 1.843(8) . ?
P8 C135 1.844(8) . ?
P8 C134 1.849(7) . ?
C121 C122 1.531(11) . ?
C121 C126 1.543(11) . ?
C121 H121 1.0000 . ?
C122 C123 1.528(11) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.501(12) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 C125 1.509(12) . ?
C124 H12J 0.9900 . ?
C124 H12K 0.9900 . ?
C125 C126 1.540(11) . ?
C125 H12L 0.9900 . ?
C125 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C126 H12O 0.9900 . ?
C127 C128 1.530(11) . ?
C127 C132 1.533(12) . ?
C127 H127 1.0000 . ?
C128 C129 1.521(13) . ?
C128 H12P 0.9900 . ?
C128 H12Q 0.9900 . ?
C129 C130 1.543(15) . ?
C129 H12R 0.9900 . ?
C129 H12S 0.9900 . ?
C130 C131 1.531(13) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.505(13) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.527(11) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C140 1.514(11) . ?
C135 C136 1.536(11) . ?
C135 H135 1.0000 . ?
C136 C137 1.542(13) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C137 C138 1.505(14) . ?
C137 H13O 0.9900 . ?
C137 H13P 0.9900 . ?
C138 C139 1.510(14) . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
C139 C140 1.550(12) . ?
C139 H13S 0.9900 . ?
C139 H13T 0.9900 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.515(11) . ?
C141 C146 1.540(11) . ?
C141 H141 1.0000 . ?
C142 C143 1.538(12) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.532(12) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 C145 1.546(12) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C145 C146 1.531(12) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C147 C148 1.369(11) . ?
C147 C152 1.380(11) . ?
C148 C149 1.394(10) . ?
C149 C150 1.413(11) . ?
C149 H149 0.9500 . ?
C150 C151 1.421(11) . ?
C151 C152 1.402(10) . ?
C152 H152 0.9500 . ?
C153 C154 1.495(13) . ?
C153 H15C 0.9900 . ?
C153 H15D 0.9900 . ?
C154 C155 1.557(17) . ?
C154 H15E 0.9900 . ?
C154 H15F 0.9900 . ?
C155 C156 1.510(16) . ?
C155 H15G 0.9900 . ?
C155 H15H 0.9900 . ?
C156 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C157 C158 1.509(12) . ?
C157 H15L 0.9900 . ?
C157 H15M 0.9900 . ?
C158 C159 1.567(13) . ?
C158 H15N 0.9900 . ?
C158 H15O 0.9900 . ?
C159 C160 1.481(16) . ?
C159 H15P 0.9900 . ?
C159 H15Q 0.9900 . ?
C160 H16C 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
Cl1 C161 1.777(11) . ?
Cl2 C162 1.781(11) . ?
C161 C162 1.461(14) . ?
C161 H16F 0.9900 . ?
C161 H16G 0.9900 . ?
C162 H16H 0.9900 . ?
C162 H16I 0.9900 . ?
Cl3 C163 1.748(11) . ?
Cl4 C164 1.810(15) . ?
C163 C164 1.467(16) . ?
C163 H16J 0.9900 . ?
C163 H16K 0.9900 . ?
C164 H16L 0.9900 . ?
C164 H16M 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 0.000 361 102 ' '
2 0.000 0.424 0.500 361 103 ' '
3 0.190 0.356 0.267 15 3 ' '
4 0.190 0.144 0.767 15 2 ' '
5 0.284 0.812 0.244 49 11 ' '
6 0.284 0.688 0.744 49 10 ' '
7 0.500 0.966 0.000 379 107 ' '
8 0.500 0.531 0.500 379 107 ' '
9 0.716 0.312 0.256 49 10 ' '
10 0.716 0.188 0.756 49 9 ' '
11 0.810 0.856 0.233 15 3 ' '
12 0.810 0.644 0.733 15 2 ' '
