#------------------------------------------------------------------------------
#$Date: 2022-09-07 01:07:34 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567597.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_1567597
loop_
_publ_author_name
'Torquato, Nicole A.'
'Mrse, Anthony A.'
'Gembicky, Milan'
'Chan, Thomas'
'Brunner, Felix M.'
'Kubiak, Clifford P.'
'Bertrand, Quentin C.'
'Palasz, Joseph M.'
_publ_section_title
;
 Synthesis, Structure and Reactivity of µ3-SnH Capped Trinuclear
 Nickel Cluster
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04042E
_journal_year                    2022
_chemical_formula_moiety         'C81 H78 Ni3 P6 Sn'
_chemical_formula_sum            'C81 H78 Ni3 P6 Sn'
_chemical_formula_weight         1532.07
_chemical_name_systematic        2-hexeneSnNi3(dppm)3H
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.234(2)
_cell_angle_beta                 101.720(2)
_cell_angle_gamma                107.029(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9779(3)
_cell_length_b                   13.7494(4)
_cell_length_c                   23.0279(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.425
_cell_measurement_theta_min      3.374
_cell_volume                     3537.25(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62692
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.953
_diffrn_reflns_theta_min         1.967
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7792.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       '1 eq. 1-hexyne was added to HSnNi3(dppm)3H'
_exptl_crystal_recrystallization_method 'Et2O/C5 layering'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         12796
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0082P)²+18.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10140
_reflns_number_total             12796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04042e2.cif
_cod_data_source_block           243_a
_cod_database_code               1567597
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.620
_shelx_estimated_absorpt_t_min   0.177
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All Ni(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5 \\sim C6A-C5A \\sim C5A-C4 \\sim C5-C4
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C6A, C5A, C4, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C19(H19A,H19B),
 C44(H44A,H44B), C69(H69A,H69B), C5A(H5AA,H5AB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
5.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
;
_olex2_exptl_crystal_mounting_method 'paratone loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.37278(3) 0.57891(2) 0.20873(2) 0.01970(9) Uani 1 1 d . . . . .
Ni1 Ni 0.41377(7) 0.69437(6) 0.29728(3) 0.01932(18) Uani 1 1 d . . . . .
H H 0.268(5) 0.695(4) 0.275(2) 0.023 Uiso 1 1 d . U . . .
Ni2 Ni 0.28390(7) 0.72494(6) 0.20423(3) 0.01677(17) Uani 1 1 d . . . . .
Ni3 Ni 0.21127(6) 0.56187(6) 0.26332(3) 0.01737(17) Uani 1 1 d . . . . .
P1 P 0.53107(10) 0.84544(9) 0.29918(5) 0.0199(2) Uani 1 1 d . . . . .
P2 P 0.30858(10) 0.88554(9) 0.22991(5) 0.0187(2) Uani 1 1 d . . . . .
P3 P 0.17517(10) 0.66269(9) 0.11855(5) 0.0178(2) Uani 1 1 d . . . . .
P4 P 0.07969(10) 0.47908(9) 0.18907(5) 0.0180(2) Uani 1 1 d . . . . .
P5 P 0.17808(10) 0.52236(9) 0.35045(5) 0.0176(2) Uani 1 1 d . . . . .
P6 P 0.45041(10) 0.62427(9) 0.37848(5) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.4220(6) 0.4926(6) 0.0957(3) 0.0487(18) Uani 1 1 d . . . . .
H1A H 0.440680 0.445659 0.071381 0.058 Uiso 1 1 calc R U . . .
H1B H 0.430311 0.560308 0.084975 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3835(5) 0.4632(4) 0.1457(3) 0.0376(12) Uani 1 1 d . . . . .
C3 C 0.3687(6) 0.3575(5) 0.1647(4) 0.0549(15) Uani 1 1 d . . . . .
H3A H 0.407628 0.322444 0.140685 0.066 Uiso 1 1 calc R U . . .
H3B H 0.282340 0.319208 0.155923 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4206(6) 0.3534(5) 0.2302(4) 0.0599(17) Uani 1 1 d D . . . .
H4AA H 0.368588 0.370372 0.254580 0.072 Uiso 0.712(15) 1 calc R U P A 1
H4AB H 0.500935 0.404129 0.242034 0.072 Uiso 0.712(15) 1 calc R U P A 1
H4BC H 0.392482 0.404106 0.249369 0.072 Uiso 0.288(15) 1 calc R U P A 2
H4BD H 0.506918 0.387443 0.233156 0.072 Uiso 0.288(15) 1 calc R U P A 2
C5 C 0.4297(8) 0.2461(6) 0.2411(4) 0.043(3) Uani 0.712(15) 1 d D . P A 1
H5A H 0.348901 0.195787 0.233625 0.051 Uiso 0.712(15) 1 calc R U P A 1
H5B H 0.475435 0.225913 0.214198 0.051 Uiso 0.712(15) 1 calc R U P A 1
C6 C 0.4941(11) 0.2502(8) 0.3061(4) 0.054(3) Uani 0.712(15) 1 d D . P A 1
H6A H 0.574406 0.299374 0.312704 0.081 Uiso 0.712(15) 1 calc R U P A 1
H6B H 0.500485 0.182470 0.315129 0.081 Uiso 0.712(15) 1 calc R U P A 1
H6C H 0.448653 0.271480 0.332195 0.081 Uiso 0.712(15) 1 calc R U P A 1
C7 C 0.6206(4) 0.8886(4) 0.2428(2) 0.0235(11) Uani 1 1 d . . . . .
C8 C 0.6888(4) 0.9900(4) 0.2450(3) 0.0315(12) Uani 1 1 d . . . . .
H8 H 0.696264 1.035196 0.278352 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7466(5) 1.0274(5) 0.1996(3) 0.0365(14) Uani 1 1 d . . . . .
H9 H 0.792771 1.097062 0.201885 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7356(5) 0.9610(5) 0.1512(3) 0.0387(14) Uani 1 1 d . . . . .
H10 H 0.771257 0.986118 0.119109 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6734(5) 0.8588(5) 0.1492(3) 0.0382(14) Uani 1 1 d . . . . .
H11 H 0.669269 0.813210 0.116664 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6169(5) 0.8228(4) 0.1949(3) 0.0304(12) Uani 1 1 d . . . . .
H12 H 0.574866 0.752227 0.193611 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6484(4) 0.9009(4) 0.3664(2) 0.0253(11) Uani 1 1 d . . . . .
C14 C 0.7557(5) 0.8757(4) 0.3727(2) 0.0300(12) Uani 1 1 d . . . . .
H14 H 0.766824 0.835667 0.341471 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8457(5) 0.9085(4) 0.4240(2) 0.0312(12) Uani 1 1 d . . . . .
H15 H 0.917825 0.891275 0.427270 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8311(5) 0.9654(5) 0.4698(3) 0.0394(14) Uani 1 1 d . . . . .
H16 H 0.893537 0.988986 0.504309 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7247(6) 0.9885(5) 0.4655(3) 0.0482(18) Uani 1 1 d . . . . .
H17 H 0.712982 1.025891 0.497753 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6351(5) 0.9570(5) 0.4140(3) 0.0418(16) Uani 1 1 d . . . . .
H18 H 0.563079 0.974180 0.411352 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4418(4) 0.9359(4) 0.2919(2) 0.0255(11) Uani 1 1 d . . . . .
H19A H 0.490972 1.003605 0.283738 0.031 Uiso 1 1 calc R U . . .
H19B H 0.416162 0.944030 0.329507 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3335(4) 0.9804(4) 0.1745(2) 0.0235(10) Uani 1 1 d . . . . .
C21 C 0.2520(5) 1.0330(4) 0.1530(3) 0.0301(12) Uani 1 1 d . . . . .
H21 H 0.185008 1.025984 0.170486 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2663(5) 1.0948(5) 0.1070(3) 0.0373(14) Uani 1 1 d . . . . .
H22 H 0.209306 1.129423 0.093128 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3636(5) 1.1066(4) 0.0810(3) 0.0319(12) Uani 1 1 d . . . . .
H23 H 0.374004 1.149140 0.049335 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4451(5) 1.0554(5) 0.1019(2) 0.0329(12) Uani 1 1 d . . . . .
H24 H 0.512702 1.063882 0.084735 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4300(4) 0.9923(4) 0.1472(2) 0.0269(11) Uani 1 1 d . . . . .
H25 H 0.486121 0.956339 0.160044 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1916(4) 0.9185(4) 0.2596(2) 0.0211(10) Uani 1 1 d . . . . .
C27 C 0.2169(5) 0.9926(4) 0.3065(2) 0.0288(12) Uani 1 1 d . . . . .
H27 H 0.297734 1.027173 0.325232 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1249(5) 1.0167(5) 0.3262(2) 0.0319(12) Uani 1 1 d . . . . .
H28 H 0.143457 1.066744 0.358728 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0079(5) 0.9688(4) 0.2991(2) 0.0300(12) Uani 1 1 d . . . . .
H29 H -0.054409 0.985850 0.312590 0.036 Uiso 1 1 calc R U . . .
C30 C -0.0198(5) 0.8956(4) 0.2520(3) 0.0301(12) Uani 1 1 d . . . . .
H30 H -0.100923 0.862987 0.232882 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0719(4) 0.8694(4) 0.2326(2) 0.0239(10) Uani 1 1 d . . . . .
H31 H 0.052627 0.817916 0.200816 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2515(4) 0.6693(4) 0.0562(2) 0.0218(10) Uani 1 1 d . . . . .
C33 C 0.3517(5) 0.7520(5) 0.0587(3) 0.0368(14) Uani 1 1 d . . . . .
H33 H 0.377908 0.802153 0.091600 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4145(6) 0.7624(5) 0.0134(3) 0.0454(16) Uani 1 1 d . . . . .
H34 H 0.481217 0.821129 0.014727 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3808(5) 0.6883(5) -0.0332(2) 0.0360(13) Uani 1 1 d . . . . .
H35 H 0.425058 0.694722 -0.063491 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2825(5) 0.6049(5) -0.0355(2) 0.0332(13) Uani 1 1 d . . . . .
H36 H 0.258758 0.553416 -0.067602 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2173(5) 0.5951(4) 0.0090(2) 0.0303(12) Uani 1 1 d . . . . .
H37 H 0.149163 0.537257 0.006873 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0558(4) 0.7183(4) 0.0859(2) 0.0216(10) Uani 1 1 d . . . . .
C39 C 0.0891(5) 0.8173(4) 0.0693(2) 0.0301(12) Uani 1 1 d . . . . .
H39 H 0.171512 0.852396 0.072512 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0051(6) 0.8659(5) 0.0484(3) 0.0383(14) Uani 1 1 d . . . . .
H40 H 0.029998 0.933754 0.037374 0.046 Uiso 1 1 calc R U . . .
C41 C -0.1166(6) 0.8154(5) 0.0434(3) 0.0429(16) Uani 1 1 d . . . . .
H41 H -0.174686 0.848912 0.029324 0.051 Uiso 1 1 calc R U . . .
C42 C -0.1512(5) 0.7170(5) 0.0589(3) 0.0420(15) Uani 1 1 d . . . . .
H42 H -0.233841 0.682123 0.055095 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0664(5) 0.6675(4) 0.0804(2) 0.0314(12) Uani 1 1 d . . . . .
H43 H -0.091471 0.599547 0.091280 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0953(4) 0.5254(4) 0.1146(2) 0.0216(10) Uani 1 1 d . . . . .
H44A H 0.138833 0.486664 0.096151 0.026 Uiso 1 1 calc R U . . .
H44B H 0.014577 0.511571 0.088627 0.026 Uiso 1 1 calc R U . . .
C45 C 0.0466(4) 0.3427(4) 0.1720(2) 0.0230(10) Uani 1 1 d . . . . .
C46 C -0.0133(5) 0.2905(4) 0.1161(2) 0.0312(12) Uani 1 1 d . . . . .
H46 H -0.042139 0.327041 0.084939 0.037 Uiso 1 1 calc R U . . .
C47 C -0.0313(5) 0.1876(4) 0.1053(3) 0.0332(12) Uani 1 1 d . . . . .
H47 H -0.071902 0.154072 0.067031 0.040 Uiso 1 1 calc R U . . .
C48 C 0.0093(5) 0.1329(4) 0.1499(3) 0.0316(13) Uani 1 1 d . . . . .
H48 H -0.001920 0.062201 0.141941 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0661(5) 0.1801(4) 0.2061(3) 0.0343(13) Uani 1 1 d . . . . .
H49 H 0.092430 0.141978 0.236975 0.041 Uiso 1 1 calc R U . . .
C50 C 0.0844(4) 0.2838(4) 0.2168(2) 0.0248(11) Uani 1 1 d . . . . .
H50 H 0.123598 0.316057 0.255515 0.030 Uiso 1 1 calc R U . . .
C51 C -0.0658(4) 0.4926(4) 0.1957(2) 0.0215(10) Uani 1 1 d . . . . .
C52 C -0.1729(5) 0.4134(5) 0.1841(2) 0.0313(12) Uani 1 1 d . . . . .
H52 H -0.174586 0.346765 0.171214 0.038 Uiso 1 1 calc R U . . .
C53 C -0.2778(5) 0.4318(5) 0.1915(3) 0.0393(15) Uani 1 1 d . . . . .
H53 H -0.350581 0.377273 0.184253 0.047 Uiso 1 1 calc R U . . .
C54 C -0.2772(5) 0.5285(5) 0.2093(3) 0.0411(15) Uani 1 1 d . . . . .
H54 H -0.349445 0.540781 0.213251 0.049 Uiso 1 1 calc R U . . .
C55 C -0.1704(5) 0.6079(5) 0.2215(3) 0.0394(14) Uani 1 1 d . . . . .
H55 H -0.169278 0.674695 0.233615 0.047 Uiso 1 1 calc R U . . .
C56 C -0.0656(5) 0.5890(4) 0.2158(2) 0.0286(11) Uani 1 1 d . . . . .
H56 H 0.007831 0.642749 0.225875 0.034 Uiso 1 1 calc R U . . .
C57 C 0.0790(4) 0.3978(4) 0.3628(2) 0.0192(10) Uani 1 1 d . . . . .
C58 C -0.0423(4) 0.3727(4) 0.3340(2) 0.0252(11) Uani 1 1 d . . . . .
H58 H -0.069952 0.421312 0.311432 0.030 Uiso 1 1 calc R U . . .
C59 C -0.1217(5) 0.2790(5) 0.3379(2) 0.0326(13) Uani 1 1 d . . . . .
H59 H -0.203302 0.263675 0.318023 0.039 Uiso 1 1 calc R U . . .
C60 C -0.0829(5) 0.2063(4) 0.3709(2) 0.0303(12) Uani 1 1 d . . . . .
H60 H -0.137488 0.141485 0.373483 0.036 Uiso 1 1 calc R U . . .
C61 C 0.0366(5) 0.2302(4) 0.3997(2) 0.0278(11) Uani 1 1 d . . . . .
H61 H 0.064091 0.181366 0.422187 0.033 Uiso 1 1 calc R U . . .
C62 C 0.1170(4) 0.3261(4) 0.3959(2) 0.0217(10) Uani 1 1 d . . . . .
H62 H 0.198354 0.341956 0.416232 0.026 Uiso 1 1 calc R U . . .
C63 C 0.1281(4) 0.6071(4) 0.3950(2) 0.0203(10) Uani 1 1 d . . . . .
C64 C 0.1075(4) 0.5865(4) 0.4517(2) 0.0213(10) Uani 1 1 d . . . . .
H64 H 0.116125 0.525458 0.467847 0.026 Uiso 1 1 calc R U . . .
C65 C 0.0744(4) 0.6552(4) 0.4845(2) 0.0266(11) Uani 1 1 d . . . . .
H65 H 0.060451 0.641137 0.523091 0.032 Uiso 1 1 calc R U . . .
C66 C 0.0620(5) 0.7437(4) 0.4611(2) 0.0287(12) Uani 1 1 d . . . . .
H66 H 0.040814 0.790928 0.484096 0.034 Uiso 1 1 calc R U . . .
C67 C 0.0799(5) 0.7649(4) 0.4044(2) 0.0306(12) Uani 1 1 d . . . . .
H67 H 0.069953 0.825669 0.388417 0.037 Uiso 1 1 calc R U . . .
C68 C 0.1124(4) 0.6963(4) 0.3714(2) 0.0257(11) Uani 1 1 d . . . . .
H68 H 0.124148 0.710062 0.332502 0.031 Uiso 1 1 calc R U . . .
C69 C 0.3244(4) 0.5205(4) 0.3949(2) 0.0213(10) Uani 1 1 d . . . . .
H69A H 0.336206 0.453784 0.386276 0.026 Uiso 1 1 calc R U . . .
H69B H 0.324414 0.527901 0.437728 0.026 Uiso 1 1 calc R U . . .
C70 C 0.5685(4) 0.5626(4) 0.3892(2) 0.0197(10) Uani 1 1 d . . . . .
C71 C 0.6623(5) 0.5976(5) 0.3593(2) 0.0313(12) Uani 1 1 d . . . . .
H71 H 0.661248 0.650164 0.333256 0.038 Uiso 1 1 calc R U . . .
C72 C 0.7562(5) 0.5561(5) 0.3676(3) 0.0370(13) Uani 1 1 d . . . . .
H72 H 0.819642 0.581013 0.347634 0.044 Uiso 1 1 calc R U . . .
C73 C 0.7580(5) 0.4790(5) 0.4046(2) 0.0311(12) Uani 1 1 d . . . . .
H73 H 0.822871 0.451178 0.410266 0.037 Uiso 1 1 calc R U . . .
C74 C 0.6650(5) 0.4417(4) 0.4339(2) 0.0277(11) Uani 1 1 d . . . . .
H74 H 0.664965 0.387147 0.458583 0.033 Uiso 1 1 calc R U . . .
C75 C 0.5723(4) 0.4851(4) 0.4266(2) 0.0238(11) Uani 1 1 d . . . . .
H75 H 0.510345 0.461276 0.447619 0.029 Uiso 1 1 calc R U . . .
C76 C 0.4930(4) 0.7086(4) 0.4479(2) 0.0245(11) Uani 1 1 d . . . . .
C77 C 0.5955(5) 0.7193(4) 0.4916(2) 0.0305(12) Uani 1 1 d . . . . .
H77 H 0.649264 0.682856 0.486109 0.037 Uiso 1 1 calc R U . . .
C78 C 0.6201(6) 0.7831(5) 0.5435(3) 0.0424(16) Uani 1 1 d . . . . .
H78 H 0.691034 0.790479 0.572849 0.051 Uiso 1 1 calc R U . . .
C79 C 0.5423(7) 0.8352(6) 0.5523(3) 0.056(2) Uani 1 1 d . . . . .
H79 H 0.558283 0.877275 0.588150 0.067 Uiso 1 1 calc R U . . .
C80 C 0.4404(6) 0.8262(6) 0.5088(3) 0.055(2) Uani 1 1 d . . . . .
H80 H 0.386855 0.862766 0.514556 0.066 Uiso 1 1 calc R U . . .
C81 C 0.4166(5) 0.7641(5) 0.4569(3) 0.0388(15) Uani 1 1 d . . . . .
H81 H 0.347157 0.759247 0.427038 0.047 Uiso 1 1 calc R U . . .
C6A C 0.525(2) 0.233(2) 0.2719(18) 0.068(7) Uani 0.288(15) 1 d D . P A 2
H6AA H 0.600455 0.288560 0.278727 0.102 Uiso 0.288(15) 1 calc R U P A 2
H6AB H 0.508742 0.198896 0.231811 0.102 Uiso 0.288(15) 1 calc R U P A 2
H6AC H 0.531245 0.183287 0.301417 0.102 Uiso 0.288(15) 1 calc R U P A 2
C5A C 0.423(2) 0.2758(17) 0.2775(10) 0.062(5) Uani 0.288(15) 1 d D . P A 2
H5AA H 0.437606 0.309881 0.317875 0.074 Uiso 0.288(15) 1 calc R U P A 2
H5AB H 0.345705 0.220519 0.270113 0.074 Uiso 0.288(15) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ni Ni -3.0029 0.5091 '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'
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
Ni1 Sn1 Ni2 60.52(3) . . ?
Ni1 Sn1 Ni3 62.06(3) . . ?
Ni3 Sn1 Ni2 64.41(3) . . ?
C2 Sn1 Ni1 162.02(16) . . ?
C2 Sn1 Ni2 136.59(17) . . ?
C2 Sn1 Ni3 125.91(16) . . ?
Sn1 Ni1 H 85.9(18) . . ?
Sn1 Ni1 Ni2 61.64(3) . . ?
Sn1 Ni1 Ni3 59.75(3) . . ?
Ni2 Ni1 H 43.4(18) . . ?
Ni2 Ni1 Ni3 64.00(3) . . ?
Ni3 Ni1 H 43.6(18) . . ?
P1 Ni1 Sn1 118.12(5) . . ?
P1 Ni1 H 109.4(19) . . ?
P1 Ni1 Ni2 89.06(5) . . ?
P1 Ni1 Ni3 151.03(5) . . ?
P1 Ni1 P6 113.06(6) . . ?
P6 Ni1 Sn1 113.03(5) . . ?
P6 Ni1 H 114.5(18) . . ?
P6 Ni1 Ni2 155.01(5) . . ?
P6 Ni1 Ni3 91.83(5) . . ?
Sn1 Ni2 H 82.9(18) . . ?
Sn1 Ni2 Ni3 56.78(2) . . ?
Ni1 Ni2 Sn1 57.85(3) . . ?
Ni1 Ni2 H 43.4(18) . . ?
Ni1 Ni2 Ni3 58.50(3) . . ?
Ni3 Ni2 H 40.1(18) . . ?
P2 Ni2 Sn1 147.74(5) . . ?
P2 Ni2 Ni1 96.10(4) . . ?
P2 Ni2 H 89.9(18) . . ?
P2 Ni2 Ni3 128.79(5) . . ?
P3 Ni2 Sn1 90.01(4) . . ?
P3 Ni2 Ni1 146.55(5) . . ?
P3 Ni2 H 131.7(18) . . ?
P3 Ni2 Ni3 97.73(5) . . ?
P3 Ni2 P2 117.32(6) . . ?
Sn1 Ni3 Ni1 58.20(3) . . ?
Sn1 Ni3 H 84.1(17) . . ?
Sn1 Ni3 Ni2 58.81(2) . . ?
Ni1 Ni3 H 42.8(17) . . ?
Ni1 Ni3 Ni2 57.50(3) . . ?
Ni2 Ni3 H 39.4(17) . . ?
P4 Ni3 Sn1 91.82(4) . . ?
P4 Ni3 Ni1 145.46(5) . . ?
P4 Ni3 H 125.4(17) . . ?
P4 Ni3 Ni2 93.62(5) . . ?
P4 Ni3 P5 116.28(6) . . ?
P5 Ni3 Sn1 138.08(4) . . ?
P5 Ni3 Ni1 98.18(4) . . ?
P5 Ni3 H 101.2(17) . . ?
P5 Ni3 Ni2 140.53(5) . . ?
C7 P1 Ni1 124.00(17) . . ?
C7 P1 C19 100.2(2) . . ?
C13 P1 Ni1 119.49(18) . . ?
C13 P1 C7 98.4(2) . . ?
C13 P1 C19 102.5(2) . . ?
C19 P1 Ni1 108.83(17) . . ?
C19 P2 Ni2 110.11(17) . . ?
C20 P2 Ni2 119.48(16) . . ?
C20 P2 C19 103.6(2) . . ?
C26 P2 Ni2 118.87(17) . . ?
C26 P2 C19 102.0(2) . . ?
C26 P2 C20 100.4(2) . . ?
C32 P3 Ni2 117.11(16) . . ?
C32 P3 C38 99.7(2) . . ?
C38 P3 Ni2 118.32(16) . . ?
C44 P3 Ni2 113.93(15) . . ?
C44 P3 C32 102.0(2) . . ?
C44 P3 C38 103.3(2) . . ?
C44 P4 Ni3 116.56(16) . . ?
C45 P4 Ni3 122.98(17) . . ?
C45 P4 C44 100.3(2) . . ?
C45 P4 C51 103.4(2) . . ?
C51 P4 Ni3 108.45(15) . . ?
C51 P4 C44 102.8(2) . . ?
C57 P5 Ni3 122.82(15) . . ?
C57 P5 C69 101.7(2) . . ?
C63 P5 Ni3 119.96(17) . . ?
C63 P5 C57 99.8(2) . . ?
C63 P5 C69 105.3(2) . . ?
C69 P5 Ni3 104.80(16) . . ?
C69 P6 Ni1 116.52(15) . . ?
C70 P6 Ni1 118.69(16) . . ?
C70 P6 C69 100.8(2) . . ?
C70 P6 C76 101.7(2) . . ?
C76 P6 Ni1 116.08(18) . . ?
C76 P6 C69 100.2(2) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C1 C2 Sn1 118.9(5) . . ?
C1 C2 C3 122.2(6) . . ?
C3 C2 Sn1 118.0(5) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.4(6) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4AA 109.7 . . ?
C3 C4 H4AB 109.7 . . ?
C3 C4 H4BC 101.9 . . ?
C3 C4 H4BD 101.9 . . ?
C3 C4 C5 109.7(6) . . ?
C3 C4 C5A 140.4(12) . . ?
H4AA C4 H4AB 108.2 . . ?
H4BC C4 H4BD 104.7 . . ?
C5 C4 H4AA 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
C5A C4 H4BC 101.9 . . ?
C5A C4 H4BD 101.9 . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 C4 106.9(7) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 120.5(4) . . ?
C8 C7 C12 117.7(5) . . ?
C12 C7 P1 121.7(4) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 P1 117.2(4) . . ?
C18 C13 P1 125.2(4) . . ?
C18 C13 C14 117.3(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
P1 C19 P2 109.0(2) . . ?
P1 C19 H19A 109.9 . . ?
P1 C19 H19B 109.9 . . ?
P2 C19 H19A 109.9 . . ?
P2 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 P2 122.9(4) . . ?
C25 C20 P2 119.4(4) . . ?
C25 C20 C21 117.3(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 123.0(4) . . ?
C27 C26 C31 118.4(4) . . ?
C31 C26 P2 118.5(4) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.4(5) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P3 117.0(4) . . ?
C33 C32 C37 118.9(5) . . ?
C37 C32 P3 124.1(4) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.2(5) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P3 118.3(4) . . ?
C39 C38 C43 118.4(5) . . ?
C43 C38 P3 123.1(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 119.9(6) . . ?
C42 C43 H43 120.0 . . ?
P3 C44 P4 113.0(2) . . ?
P3 C44 H44A 109.0 . . ?
P3 C44 H44B 109.0 . . ?
P4 C44 H44A 109.0 . . ?
P4 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 P4 124.4(4) . . ?
C46 C45 C50 116.6(5) . . ?
C50 C45 P4 119.1(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(5) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(5) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 121.9(5) . . ?
C49 C50 H50 119.0 . . ?
C52 C51 P4 124.6(4) . . ?
C52 C51 C56 118.8(5) . . ?
C56 C51 P4 116.6(4) . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(5) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(6) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C58 C57 P5 117.1(4) . . ?
C62 C57 P5 124.5(4) . . ?
C62 C57 C58 118.3(5) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.3(5) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(5) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(5) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(5) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.7(5) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 P5 122.4(4) . . ?
C64 C63 C68 119.1(4) . . ?
C68 C63 P5 118.4(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.9(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.4 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.6(5) . . ?
C67 C68 H68 119.7 . . ?
P5 C69 P6 112.1(3) . . ?
P5 C69 H69A 109.2 . . ?
P5 C69 H69B 109.2 . . ?
P6 C69 H69A 109.2 . . ?
P6 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 P6 118.2(4) . . ?
C75 C70 P6 123.5(4) . . ?
C75 C70 C71 118.3(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(5) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.3(5) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(5) . . ?
C75 C74 H74 120.4 . . ?
C70 C75 H75 119.3 . . ?
C74 C75 C70 121.3(5) . . ?
C74 C75 H75 119.3 . . ?
C77 C76 P6 124.0(4) . . ?
C77 C76 C81 118.4(5) . . ?
C81 C76 P6 117.6(4) . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(5) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.3(5) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.7(6) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(5) . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 119.6 . . ?
C80 C81 C76 120.9(5) . . ?
C80 C81 H81 119.6 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
C4 C5A H5AA 110.5 . . ?
C4 C5A H5AB 110.5 . . ?
C6A C5A C4 105.9(17) . . ?
C6A C5A H5AA 110.5 . . ?
C6A C5A H5AB 110.5 . . ?
H5AA C5A H5AB 108.7 . . ?
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 Ni1 2.4324(8) . ?
Sn1 Ni2 2.5282(8) . ?
Sn1 Ni3 2.4724(8) . ?
Sn1 C2 2.179(5) . ?
Ni1 H 1.72(5) . ?
Ni1 Ni2 2.5011(10) . ?
Ni1 Ni3 2.5285(10) . ?
Ni1 P1 2.1337(14) . ?
Ni1 P6 2.1472(14) . ?
Ni2 H 1.72(5) . ?
Ni2 Ni3 2.6655(11) . ?
Ni2 P2 2.1917(14) . ?
Ni2 P3 2.1336(13) . ?
Ni3 H 1.75(6) . ?
Ni3 P4 2.1152(13) . ?
Ni3 P5 2.1734(14) . ?
P1 C7 1.848(5) . ?
P1 C13 1.841(5) . ?
P1 C19 1.853(5) . ?
P2 C19 1.857(5) . ?
P2 C20 1.848(5) . ?
P2 C26 1.839(5) . ?
P3 C32 1.843(5) . ?
P3 C38 1.850(5) . ?
P3 C44 1.840(5) . ?
P4 C44 1.868(5) . ?
P4 C45 1.816(5) . ?
P4 C51 1.842(5) . ?
P5 C57 1.842(5) . ?
P5 C63 1.837(5) . ?
P5 C69 1.849(5) . ?
P6 C69 1.857(5) . ?
P6 C70 1.831(5) . ?
P6 C76 1.846(5) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.351(10) . ?
C2 C3 1.499(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(11) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.532(9) . ?
C4 C5A 1.543(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.388(8) . ?
C7 C12 1.396(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(7) . ?
C13 C18 1.389(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.399(7) . ?
C20 C25 1.396(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 C31 1.397(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 C37 1.385(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(8) . ?
C38 C43 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(8) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.404(7) . ?
C45 C50 1.410(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(7) . ?
C51 C56 1.394(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(7) . ?
C57 C62 1.382(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(7) . ?
C63 C68 1.400(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(7) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.406(7) . ?
C70 C75 1.391(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(7) . ?
C76 C81 1.394(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.393(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.373(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(8) . ?
C81 H81 0.9500 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C5A 1.534(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
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
Sn1 C2 C3 C4 -35.1(7) . . . . ?
Ni1 P1 C7 C8 175.7(3) . . . . ?
Ni1 P1 C7 C12 -0.4(5) . . . . ?
Ni1 P1 C13 C14 83.0(5) . . . . ?
Ni1 P1 C13 C18 -90.1(6) . . . . ?
Ni1 P1 C19 P2 -47.0(3) . . . . ?
Ni1 P6 C69 P5 -17.6(3) . . . . ?
Ni1 P6 C70 C71 26.6(5) . . . . ?
Ni1 P6 C70 C75 -155.3(3) . . . . ?
Ni1 P6 C76 C77 -126.9(5) . . . . ?
Ni1 P6 C76 C81 53.6(5) . . . . ?
Ni2 P2 C19 P1 13.9(3) . . . . ?
Ni2 P2 C20 C21 114.4(4) . . . . ?
Ni2 P2 C20 C25 -57.6(4) . . . . ?
Ni2 P2 C26 C27 140.5(4) . . . . ?
Ni2 P2 C26 C31 -41.8(5) . . . . ?
Ni2 P3 C32 C33 -32.1(5) . . . . ?
Ni2 P3 C32 C37 145.3(4) . . . . ?
Ni2 P3 C38 C39 67.7(4) . . . . ?
Ni2 P3 C38 C43 -108.2(4) . . . . ?
Ni2 P3 C44 P4 20.9(3) . . . . ?
Ni3 P4 C44 P3 -26.5(3) . . . . ?
Ni3 P4 C45 C46 -161.3(4) . . . . ?
Ni3 P4 C45 C50 17.6(5) . . . . ?
Ni3 P4 C51 C52 -137.1(4) . . . . ?
Ni3 P4 C51 C56 40.6(4) . . . . ?
Ni3 P5 C57 C58 -62.8(4) . . . . ?
Ni3 P5 C57 C62 114.0(4) . . . . ?
Ni3 P5 C63 C64 -178.8(3) . . . . ?
Ni3 P5 C63 C68 0.0(4) . . . . ?
Ni3 P5 C69 P6 38.6(3) . . . . ?
P1 C7 C8 C9 -172.7(4) . . . . ?
P1 C7 C12 C11 172.4(4) . . . . ?
P1 C13 C14 C15 -175.5(5) . . . . ?
P1 C13 C18 C17 174.2(6) . . . . ?
P2 C20 C21 C22 -172.7(5) . . . . ?
P2 C20 C25 C24 174.0(4) . . . . ?
P2 C26 C27 C28 178.2(4) . . . . ?
P2 C26 C31 C30 -177.1(4) . . . . ?
P3 C32 C33 C34 179.8(5) . . . . ?
P3 C32 C37 C36 -178.1(4) . . . . ?
P3 C38 C39 C40 -175.6(4) . . . . ?
P3 C38 C43 C42 175.7(4) . . . . ?
P4 C45 C46 C47 177.3(4) . . . . ?
P4 C45 C50 C49 -177.5(4) . . . . ?
P4 C51 C52 C53 179.0(4) . . . . ?
P4 C51 C56 C55 178.9(4) . . . . ?
P5 C57 C58 C59 176.3(4) . . . . ?
P5 C57 C62 C61 -175.7(4) . . . . ?
P5 C63 C64 C65 177.4(4) . . . . ?
P5 C63 C68 C67 -177.2(4) . . . . ?
P6 C70 C71 C72 177.6(5) . . . . ?
P6 C70 C75 C74 -179.0(4) . . . . ?
P6 C76 C77 C78 -178.6(5) . . . . ?
P6 C76 C81 C80 177.8(6) . . . . ?
C1 C2 C3 C4 133.9(7) . . . . ?
C2 C3 C4 C5 -165.5(6) . . . . ?
C2 C3 C4 C5A 170.5(15) . . . . ?
C3 C4 C5 C6 174.3(8) . . . . ?
C3 C4 C5A C6A 86(2) . . . . ?
C7 P1 C13 C14 -54.1(5) . . . . ?
C7 P1 C13 C18 132.8(6) . . . . ?
C7 P1 C19 P2 84.4(3) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C7 C12 C11 -3.8(8) . . . . ?
C8 C9 C10 C11 -3.1(9) . . . . ?
C9 C10 C11 C12 2.8(9) . . . . ?
C10 C11 C12 C7 0.7(9) . . . . ?
C12 C7 C8 C9 3.5(8) . . . . ?
C13 P1 C7 C8 -49.9(4) . . . . ?
C13 P1 C7 C12 134.0(4) . . . . ?
C13 P1 C19 P2 -174.5(3) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C14 C13 C18 C17 1.1(10) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
C15 C16 C17 C18 -2.3(11) . . . . ?
C16 C17 C18 C13 1.0(12) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
C19 P1 C7 C8 54.6(4) . . . . ?
C19 P1 C7 C12 -121.5(4) . . . . ?
C19 P1 C13 C14 -156.6(4) . . . . ?
C19 P1 C13 C18 30.3(6) . . . . ?
C19 P2 C20 C21 -122.7(5) . . . . ?
C19 P2 C20 C25 65.2(4) . . . . ?
C19 P2 C26 C27 19.2(5) . . . . ?
C19 P2 C26 C31 -163.0(4) . . . . ?
C20 P2 C19 P1 -114.9(3) . . . . ?
C20 P2 C26 C27 -87.2(5) . . . . ?
C20 P2 C26 C31 90.5(4) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C20 C25 C24 1.6(8) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C23 C24 C25 C20 -1.8(8) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
C26 P2 C19 P1 141.1(3) . . . . ?
C26 P2 C20 C21 -17.5(5) . . . . ?
C26 P2 C20 C25 170.5(4) . . . . ?
C26 C27 C28 C29 -1.0(9) . . . . ?
C27 C26 C31 C30 0.8(8) . . . . ?
C27 C28 C29 C30 0.4(9) . . . . ?
C28 C29 C30 C31 0.8(8) . . . . ?
C29 C30 C31 C26 -1.4(8) . . . . ?
C31 C26 C27 C28 0.4(8) . . . . ?
C32 P3 C38 C39 -60.4(4) . . . . ?
C32 P3 C38 C43 123.6(4) . . . . ?
C32 P3 C44 P4 148.1(2) . . . . ?
C32 C33 C34 C35 -2.8(11) . . . . ?
C33 C32 C37 C36 -0.8(8) . . . . ?
C33 C34 C35 C36 1.6(11) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C35 C36 C37 C32 -0.4(9) . . . . ?
C37 C32 C33 C34 2.3(9) . . . . ?
C38 P3 C32 C33 96.9(5) . . . . ?
C38 P3 C32 C37 -85.8(5) . . . . ?
C38 P3 C44 P4 -108.7(3) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C39 C38 C43 C42 -0.2(8) . . . . ?
C39 C40 C41 C42 -0.6(9) . . . . ?
C40 C41 C42 C43 0.8(9) . . . . ?
C41 C42 C43 C38 -0.4(9) . . . . ?
C43 C38 C39 C40 0.5(8) . . . . ?
C44 P3 C32 C33 -157.1(4) . . . . ?
C44 P3 C32 C37 20.2(5) . . . . ?
C44 P3 C38 C39 -165.4(4) . . . . ?
C44 P3 C38 C43 18.7(5) . . . . ?
C44 P4 C45 C46 -30.0(5) . . . . ?
C44 P4 C45 C50 148.9(4) . . . . ?
C44 P4 C51 C52 99.0(5) . . . . ?
C44 P4 C51 C56 -83.4(4) . . . . ?
C45 P4 C44 P3 -161.7(3) . . . . ?
C45 P4 C51 C52 -5.0(5) . . . . ?
C45 P4 C51 C56 172.6(4) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
C46 C45 C50 C49 1.5(7) . . . . ?
C46 C47 C48 C49 1.3(8) . . . . ?
C47 C48 C49 C50 -1.5(8) . . . . ?
C48 C49 C50 C45 0.0(8) . . . . ?
C50 C45 C46 C47 -1.6(8) . . . . ?
C51 P4 C44 P3 91.9(3) . . . . ?
C51 P4 C45 C46 75.9(5) . . . . ?
C51 P4 C45 C50 -105.2(4) . . . . ?
C51 C52 C53 C54 1.1(9) . . . . ?
C52 C51 C56 C55 -3.3(8) . . . . ?
C52 C53 C54 C55 -1.7(10) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C54 C55 C56 C51 2.8(9) . . . . ?
C56 C51 C52 C53 1.4(8) . . . . ?
C57 P5 C63 C64 44.0(4) . . . . ?
C57 P5 C63 C68 -137.3(4) . . . . ?
C57 P5 C69 P6 167.5(2) . . . . ?
C57 C58 C59 C60 0.0(8) . . . . ?
C58 C57 C62 C61 1.0(7) . . . . ?
C58 C59 C60 C61 0.2(8) . . . . ?
C59 C60 C61 C62 0.2(8) . . . . ?
C60 C61 C62 C57 -0.8(7) . . . . ?
C62 C57 C58 C59 -0.6(7) . . . . ?
C63 P5 C57 C58 72.8(4) . . . . ?
C63 P5 C57 C62 -110.5(4) . . . . ?
C63 P5 C69 P6 -88.8(3) . . . . ?
C63 C64 C65 C66 0.0(8) . . . . ?
C64 C63 C68 C67 1.7(7) . . . . ?
C64 C65 C66 C67 1.2(8) . . . . ?
C65 C66 C67 C68 -0.9(8) . . . . ?
C66 C67 C68 C63 -0.5(8) . . . . ?
C68 C63 C64 C65 -1.4(7) . . . . ?
C69 P5 C57 C58 -179.1(4) . . . . ?
C69 P5 C57 C62 -2.4(5) . . . . ?
C69 P5 C63 C64 -61.2(4) . . . . ?
C69 P5 C63 C68 117.6(4) . . . . ?
C69 P6 C70 C71 155.1(4) . . . . ?
C69 P6 C70 C75 -26.9(4) . . . . ?
C69 P6 C76 C77 106.8(5) . . . . ?
C69 P6 C76 C81 -72.7(5) . . . . ?
C70 P6 C69 P5 -147.5(2) . . . . ?
C70 P6 C76 C77 3.4(5) . . . . ?
C70 P6 C76 C81 -176.1(5) . . . . ?
C70 C71 C72 C73 0.9(9) . . . . ?
C71 C70 C75 C74 -1.0(7) . . . . ?
C71 C72 C73 C74 0.3(9) . . . . ?
C72 C73 C74 C75 -1.8(8) . . . . ?
C73 C74 C75 C70 2.2(8) . . . . ?
C75 C70 C71 C72 -0.5(8) . . . . ?
C76 P6 C69 P5 108.4(3) . . . . ?
C76 P6 C70 C71 -102.0(4) . . . . ?
C76 P6 C70 C75 76.0(4) . . . . ?
C76 C77 C78 C79 0.8(11) . . . . ?
C77 C76 C81 C80 -1.7(10) . . . . ?
C77 C78 C79 C80 -1.6(12) . . . . ?
C78 C79 C80 C81 0.7(13) . . . . ?
C79 C80 C81 C76 1.0(13) . . . . ?
C81 C76 C77 C78 0.8(9) . . . . ?
