#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:29:19 +0300 (Mon, 04 May 2020) $
#$Revision: 251440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134744.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_4134744
loop_
_publ_author_name
'Gu, Nina X.'
'Oyala, Paul H.'
'Peters, Jonas C.'
_publ_section_title
;
 H₂ Evolution from a Thiolate-Bound Ni(III) Hydride.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7827
_journal_page_last               7835
_journal_paper_doi               10.1021/jacs.0c00712
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C38.88 H51.65 Ni P2 S Si'
_chemical_formula_sum            'C38.88 H51.66 Ni P2 S Si'
_chemical_formula_weight         699.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6982(13)
_cell_length_b                   18.6978(13)
_cell_length_c                   20.3197(14)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.962
_cell_measurement_theta_min      2.256
_cell_volume                     7484.0(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            215724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.568
_diffrn_reflns_theta_min         2.256
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0723 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.9376. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         21177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+3.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16514
_reflns_number_total             21177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00712_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 4134744--4134749.cif.'
_cod_database_code               4134744
_shelx_shelxl_version_number     2014/7
_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   0.835
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C37(H37), C25(H25), C13(H13), C34(H34)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C32(H32), C17(H17), C29(H29), C18(H18), C19(H19), C1(H1),
 C9(H9), C5(H5), C8(H8), C31(H31), C2(H2), C30(H30), C4(H4), C3(H3)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C38(H38A,
 H38B,H38C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Ni1 Ni 0.39135(2) 0.60682(2) 0.73204(2) 0.00984(2) Uani 1 1 d . . . . .
S1 S 0.30295(2) 0.65333(2) 0.67262(2) 0.01268(4) Uani 1 1 d . . . . .
P2 P 0.46385(2) 0.53084(2) 0.69148(2) 0.00989(4) Uani 1 1 d . . . . .
P1 P 0.37019(2) 0.62676(2) 0.83526(2) 0.01241(4) Uani 1 1 d . . . . .
Si1 Si 0.32562(2) 0.51266(2) 0.74323(2) 0.01036(4) Uani 1 1 d . . . . .
C21 C 0.37934(5) 0.42906(5) 0.74264(4) 0.01248(13) Uani 1 1 d . . . . .
C33 C 0.28126(5) 0.51386(5) 0.82577(4) 0.01333(14) Uani 1 1 d . . . . .
C16 C 0.44825(5) 0.44156(5) 0.72738(4) 0.01215(13) Uani 1 1 d . . . . .
C12 C 0.24752(5) 0.58206(5) 0.64564(4) 0.01238(13) Uani 1 1 d . . . . .
C28 C 0.30356(5) 0.56800(5) 0.86850(4) 0.01455(15) Uani 1 1 d . . . . .
C22 C 0.46317(5) 0.50683(5) 0.60191(4) 0.01299(14) Uani 1 1 d . . . . .
H22 H 0.4746 0.5514 0.5771 0.016 Uiso 1 1 calc R . . . .
C11 C 0.25853(5) 0.51565(5) 0.67672(4) 0.01278(13) Uani 1 1 d . . . . .
C37 C 0.33989(6) 0.71579(5) 0.86363(5) 0.01880(17) Uani 1 1 d . . . . .
H37 H 0.3371 0.7146 0.9128 0.023 Uiso 1 1 calc R . . . .
C23 C 0.39318(5) 0.48346(6) 0.57871(5) 0.01658(16) Uani 1 1 d . . . . .
H23A H 0.3809 0.4383 0.6002 0.025 Uiso 1 1 calc GR . . . .
H23B H 0.3938 0.4767 0.5309 0.025 Uiso 1 1 calc GR . . . .
H23C H 0.3598 0.5203 0.5901 0.025 Uiso 1 1 calc GR . . . .
C10 C 0.21891(5) 0.45694(5) 0.65814(5) 0.01733(16) Uani 1 1 d . . . . .
H10 H 0.2253 0.4122 0.6794 0.021 Uiso 1 1 calc R . . . .
C25 C 0.55623(5) 0.54858(6) 0.70140(5) 0.01534(15) Uani 1 1 d . . . . .
H25 H 0.5813 0.5037 0.6903 0.018 Uiso 1 1 calc R . . . .
C13 C 0.32355(6) 0.70683(6) 0.59869(5) 0.01931(17) Uani 1 1 d . . . . .
H13 H 0.2811 0.7306 0.5829 0.023 Uiso 1 1 calc R . . . .
C20 C 0.35982(5) 0.36120(5) 0.76478(5) 0.01791(16) Uani 1 1 d . . . . .
H20 H 0.3133 0.3519 0.7739 0.021 Uiso 1 1 calc R . . . .
C6 C 0.17037(5) 0.66010(6) 0.57273(5) 0.01782(17) Uani 1 1 d . . . . .
C7 C 0.19460(5) 0.59050(5) 0.59947(4) 0.01466(15) Uani 1 1 d . . . . .
C34 C 0.44406(5) 0.60699(6) 0.89087(5) 0.01886(17) Uani 1 1 d . . . . .
H34 H 0.4855 0.6255 0.8680 0.023 Uiso 1 1 calc R . . . .
C32 C 0.23287(5) 0.46465(6) 0.84847(5) 0.01789(17) Uani 1 1 d . . . . .
H32 H 0.2163 0.4286 0.8196 0.021 Uiso 1 1 calc R . . . .
C17 C 0.49603(5) 0.38723(5) 0.73701(5) 0.01796(17) Uani 1 1 d . . . . .
H17 H 0.5425 0.3958 0.7274 0.022 Uiso 1 1 calc R . . . .
C29 C 0.27763(6) 0.57249(7) 0.93254(5) 0.02168(19) Uani 1 1 d . . . . .
H29 H 0.2916 0.6102 0.9608 0.026 Uiso 1 1 calc R . . . .
C18 C 0.47560(6) 0.32053(6) 0.76063(5) 0.0225(2) Uani 1 1 d . . . . .
H18 H 0.5084 0.2841 0.7678 0.027 Uiso 1 1 calc R . . . .
C26 C 0.57991(6) 0.60738(6) 0.65404(6) 0.02185(19) Uani 1 1 d . . . . .
H26A H 0.5767 0.5900 0.6086 0.033 Uiso 1 1 calc GR . . . .
H26B H 0.6271 0.6200 0.6639 0.033 Uiso 1 1 calc GR . . . .
H26C H 0.5510 0.6497 0.6593 0.033 Uiso 1 1 calc GR . . . .
C19 C 0.40748(6) 0.30717(6) 0.77367(6) 0.02193(19) Uani 1 1 d . . . . .
H19 H 0.3935 0.2613 0.7886 0.026 Uiso 1 1 calc R . . . .
C24 C 0.51570(5) 0.45041(6) 0.58184(5) 0.01830(17) Uani 1 1 d . . . . .
H24A H 0.5614 0.4681 0.5917 0.027 Uiso 1 1 calc GR . . . .
H24B H 0.5118 0.4409 0.5346 0.027 Uiso 1 1 calc GR . . . .
H24C H 0.5075 0.4062 0.6064 0.027 Uiso 1 1 calc GR . . . .
C1 C 0.14856(6) 0.71390(6) 0.61544(5) 0.02136(19) Uani 1 1 d . . . . .
H1 H 0.1526 0.7073 0.6616 0.026 Uiso 1 1 calc R . . . .
C27 C 0.57431(6) 0.56916(8) 0.77163(5) 0.0275(2) Uani 1 1 d . . . . .
H27A H 0.5529 0.6150 0.7826 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.6237 0.5736 0.7757 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.5580 0.5321 0.8019 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.17014(6) 0.46321(6) 0.60881(5) 0.02102(18) Uani 1 1 d . . . . .
H9 H 0.1452 0.4225 0.5948 0.025 Uiso 1 1 calc R . . . .
C5 C 0.16357(7) 0.67072(7) 0.50485(5) 0.0262(2) Uani 1 1 d . . . . .
H5 H 0.1776 0.6344 0.4751 0.031 Uiso 1 1 calc R . . . .
C8 C 0.15846(5) 0.52947(6) 0.58047(5) 0.01889(17) Uani 1 1 d . . . . .
H8 H 0.1249 0.5336 0.5471 0.023 Uiso 1 1 calc R . . . .
C31 C 0.20887(5) 0.46807(7) 0.91276(6) 0.0227(2) Uani 1 1 d . . . . .
H31 H 0.1770 0.4337 0.9280 0.027 Uiso 1 1 calc R . . . .
C39 C 0.26904(6) 0.73269(7) 0.83708(6) 0.0268(2) Uani 1 1 d . . . . .
H39A H 0.2705 0.7348 0.7889 0.040 Uiso 1 1 calc GR . . . .
H39B H 0.2539 0.7789 0.8544 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.2373 0.6952 0.8509 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.12100(8) 0.77708(7) 0.59112(6) 0.0312(3) Uani 1 1 d . . . . .
H2 H 0.1063 0.8133 0.6207 0.037 Uiso 1 1 calc R . . . .
C36 C 0.45310(6) 0.52590(7) 0.89679(5) 0.0235(2) Uani 1 1 d . . . . .
H36A H 0.4169 0.5062 0.9245 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.4973 0.5154 0.9167 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.4508 0.5042 0.8529 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.23145(6) 0.52178(7) 0.95470(5) 0.0251(2) Uani 1 1 d . . . . .
H30 H 0.2152 0.5238 0.9987 0.030 Uiso 1 1 calc R . . . .
C35 C 0.44375(7) 0.64052(8) 0.95961(6) 0.0302(3) Uani 1 1 d . . . . .
H35A H 0.4408 0.6927 0.9557 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.4857 0.6276 0.9827 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.4046 0.6227 0.9844 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.13645(9) 0.73418(9) 0.48061(6) 0.0369(3) Uani 1 1 d . . . . .
H4 H 0.1326 0.7412 0.4345 0.044 Uiso 1 1 calc R . . . .
C38 C 0.39008(7) 0.77454(6) 0.84440(7) 0.0294(3) Uani 1 1 d . . . . .
H38A H 0.4355 0.7620 0.8604 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.3758 0.8200 0.8641 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.3911 0.7793 0.7964 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.37282(9) 0.76479(7) 0.62275(7) 0.0328(4) Uani 0.942(4) 1 d . . P . .
H14A H 0.3517 0.7918 0.6587 0.049 Uiso 0.942(4) 1 calc GR . P . .
H14B H 0.3835 0.7973 0.5864 0.049 Uiso 0.942(4) 1 calc GR . P . .
H14C H 0.4147 0.7423 0.6386 0.049 Uiso 0.942(4) 1 calc GR . P . .
C15 C 0.35260(9) 0.66452(7) 0.54363(6) 0.0317(3) Uani 0.942(4) 1 d . . P . .
H15A H 0.3971 0.6457 0.5566 0.048 Uiso 0.942(4) 1 calc GR . P . .
H15B H 0.3577 0.6952 0.5049 0.048 Uiso 0.942(4) 1 calc GR . P . .
H15C H 0.3221 0.6247 0.5331 0.048 Uiso 0.942(4) 1 calc GR . P . .
C3 C 0.11500(9) 0.78727(8) 0.52359(7) 0.0385(3) Uani 1 1 d . . . . .
H3 H 0.0963 0.8304 0.5069 0.046 Uiso 1 1 calc R . . . .
H H 0.4404(10) 0.6684(10) 0.7304(8) 0.035(5) Uiso 1 1 d . . . . .
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'
Ni Ni 0.3393 1.1124 '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'
Si Si 0.0817 0.0704 '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
S1 Ni1 H 100.7(7) . . ?
P2 Ni1 S1 123.165(11) . . ?
P2 Ni1 Si1 84.424(11) . . ?
P2 Ni1 H 94.0(7) . . ?
P1 Ni1 S1 107.342(11) . . ?
P1 Ni1 P2 127.161(10) . . ?
P1 Ni1 Si1 85.669(10) . . ?
P1 Ni1 H 90.8(7) . . ?
Si1 Ni1 S1 84.880(10) . . ?
Si1 Ni1 H 174.1(7) . . ?
C12 S1 Ni1 109.82(3) . . ?
C12 S1 C13 106.55(5) . . ?
C13 S1 Ni1 117.81(4) . . ?
C16 P2 Ni1 109.34(3) . . ?
C16 P2 C22 99.54(4) . . ?
C16 P2 C25 106.31(4) . . ?
C22 P2 Ni1 121.28(3) . . ?
C25 P2 Ni1 118.97(3) . . ?
C25 P2 C22 98.91(4) . . ?
C28 P1 Ni1 112.90(3) . . ?
C28 P1 C37 101.06(5) . . ?
C28 P1 C34 102.37(5) . . ?
C37 P1 Ni1 120.98(4) . . ?
C37 P1 C34 103.78(5) . . ?
C34 P1 Ni1 113.48(3) . . ?
C21 Si1 Ni1 109.42(3) . . ?
C21 Si1 C33 105.93(4) . . ?
C21 Si1 C11 114.31(4) . . ?
C33 Si1 Ni1 110.76(3) . . ?
C11 Si1 Ni1 108.31(3) . . ?
C11 Si1 C33 108.09(4) . . ?
C16 C21 Si1 113.78(6) . . ?
C20 C21 Si1 126.47(7) . . ?
C20 C21 C16 118.99(8) . . ?
C28 C33 Si1 114.36(6) . . ?
C32 C33 Si1 126.70(8) . . ?
C32 C33 C28 118.83(9) . . ?
C21 C16 P2 113.34(6) . . ?
C17 C16 P2 126.85(7) . . ?
C17 C16 C21 119.73(8) . . ?
C11 C12 S1 114.87(7) . . ?
C11 C12 C7 120.66(8) . . ?
C7 C12 S1 124.41(7) . . ?
C33 C28 P1 115.25(6) . . ?
C29 C28 P1 124.43(8) . . ?
C29 C28 C33 120.25(9) . . ?
P2 C22 H22 106.7 . . ?
C23 C22 P2 112.10(6) . . ?
C23 C22 H22 106.7 . . ?
C23 C22 C24 109.36(8) . . ?
C24 C22 P2 114.72(6) . . ?
C24 C22 H22 106.7 . . ?
C12 C11 Si1 116.98(7) . . ?
C10 C11 Si1 124.03(7) . . ?
C10 C11 C12 118.97(8) . . ?
P1 C37 H37 107.9 . . ?
C39 C37 P1 111.62(8) . . ?
C39 C37 H37 107.9 . . ?
C38 C37 P1 110.88(7) . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 110.58(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.86(9) . . ?
C9 C10 H10 119.6 . . ?
P2 C25 H25 108.0 . . ?
C26 C25 P2 110.93(7) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 P2 112.09(7) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.65(9) . . ?
S1 C13 H13 108.5 . . ?
C14 C13 S1 105.18(8) . . ?
C14 C13 H13 108.5 . . ?
C15 C13 S1 114.10(8) . . ?
C15 C13 H13 108.5 . . ?
C15 C13 C14 111.87(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.97(10) . . ?
C19 C20 H20 119.5 . . ?
C1 C6 C7 120.11(9) . . ?
C1 C6 C5 118.73(10) . . ?
C5 C6 C7 120.94(9) . . ?
C12 C7 C6 125.25(9) . . ?
C8 C7 C12 117.90(9) . . ?
C8 C7 C6 116.69(9) . . ?
P1 C34 H34 106.5 . . ?
C36 C34 P1 109.40(7) . . ?
C36 C34 H34 106.5 . . ?
C35 C34 P1 117.70(8) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C36 109.52(10) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.64(10) . . ?
C31 C32 H32 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.21(10) . . ?
C18 C17 H17 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.94(11) . . ?
C30 C29 H29 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.30(9) . . ?
C19 C18 H18 119.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.74(10) . . ?
C18 C19 H19 120.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.75(10) . . ?
C2 C1 H1 119.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.25(9) . . ?
C8 C9 H9 120.4 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.43(11) . . ?
C4 C5 H5 119.8 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.02(9) . . ?
C9 C8 H8 119.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.02(10) . . ?
C30 C31 H31 120.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.01(12) . . ?
C3 C2 H2 120.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30 C31 120.26(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.27(11) . . ?
C3 C4 H4 119.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.81(12) . . ?
C4 C3 H3 120.1 . . ?
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
Ni1 S1 2.2905(3) . ?
Ni1 P2 2.1764(3) . ?
Ni1 P1 2.1708(3) . ?
Ni1 Si1 2.1972(3) . ?
Ni1 H 1.504(19) . ?
S1 C12 1.8079(9) . ?
S1 C13 1.8497(10) . ?
P2 C16 1.8475(9) . ?
P2 C22 1.8746(9) . ?
P2 C25 1.8606(9) . ?
P1 C28 1.8402(10) . ?
P1 C37 1.8598(10) . ?
P1 C34 1.8791(10) . ?
Si1 C21 1.8876(9) . ?
Si1 C33 1.8915(9) . ?
Si1 C11 1.8910(9) . ?
C21 C16 1.4119(13) . ?
C21 C20 1.4000(13) . ?
C33 C28 1.4039(14) . ?
C33 C32 1.4029(13) . ?
C16 C17 1.3986(13) . ?
C12 C11 1.4098(12) . ?
C12 C7 1.4114(13) . ?
C28 C29 1.4005(13) . ?
C22 H22 1.0000 . ?
C22 C23 1.5212(13) . ?
C22 C24 1.5331(13) . ?
C11 C10 1.3988(13) . ?
C37 H37 1.0000 . ?
C37 C39 1.5292(17) . ?
C37 C38 1.5288(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.3934(14) . ?
C25 H25 1.0000 . ?
C25 C26 1.5337(15) . ?
C25 C27 1.5204(14) . ?
C13 H13 1.0000 . ?
C13 C14 1.5347(17) . ?
C13 C15 1.4850(17) . ?
C20 H20 0.9500 . ?
C20 C19 1.3910(15) . ?
C6 C7 1.4887(14) . ?
C6 C1 1.3963(15) . ?
C6 C5 1.4000(14) . ?
C7 C8 1.3992(15) . ?
C34 H34 1.0000 . ?
C34 C36 1.5314(17) . ?
C34 C35 1.5311(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.3907(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3956(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.3890(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3904(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.3908(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.3855(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.3914(17) . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.3902(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.3904(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.388(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3 0.9500 . ?
