#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311376.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_4311376
loop_
_publ_author_name
'Cora E. MacBeth'
'J. Christopher Thomas'
'Theodore A. Betley'
'Jonas C. Peters'
_publ_section_title
;
 The Coordination Chemistry of "[BP3]NiX" Platforms: Targeting Low-Valent
 Nickel Sources as Promising Candidates to L3NiE and L3Ni\\tbE Linkages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4645
_journal_page_last               4662
_journal_paper_doi               10.1021/ic049936p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C55 H54 B Ni P3 S'
_chemical_formula_weight         909.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.222(2)
_cell_length_b                   38.222(2)
_cell_length_c                   12.5712(9)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.13
_cell_volume                     18365.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            83862
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black-purple
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7648
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         11088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                6258
_reflns_number_total             11088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_05.cif
_cod_data_source_block           bp3nisphtbu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_original_cell_volume        18366.0(19)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4311376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Ni Ni 0.395433(9) 0.083121(8) 0.12672(3) 0.02097(9) Uani 1 1 d . . .
P1 P 0.422900(19) 0.090575(18) 0.27783(5) 0.02253(18) Uani 1 1 d . . .
P2 P 0.440356(18) 0.053668(19) 0.06661(5) 0.02428(18) Uani 1 1 d . . .
P3 P 0.358325(18) 0.044935(18) 0.20189(5) 0.02158(17) Uani 1 1 d . . .
S S 0.365233(19) 0.10203(2) -0.00238(6) 0.0360(2) Uani 1 1 d . . .
B1 B 0.42733(8) 0.01631(8) 0.2737(2) 0.0213(7) Uani 1 1 d . . .
C2 C 0.45752(7) -0.01685(7) 0.4364(2) 0.0282(7) Uani 1 1 d . . .
H1 H 0.4638 0.0053 0.4651 0.034 Uiso 1 1 calc R . .
C3 C 0.46579(7) -0.04686(8) 0.4940(2) 0.0353(8) Uani 1 1 d . . .
H2 H 0.4774 -0.0448 0.5605 0.042 Uiso 1 1 calc R . .
C4 C 0.45733(7) -0.07898(8) 0.4558(2) 0.0371(8) Uani 1 1 d . . .
H3 H 0.4631 -0.0995 0.4945 0.045 Uiso 1 1 calc R . .
C5 C 0.44028(8) -0.08117(7) 0.3602(3) 0.0488(9) Uani 1 1 d . . .
H4 H 0.4338 -0.1034 0.3328 0.059 Uiso 1 1 calc R . .
C6 C 0.43234(8) -0.05125(7) 0.3031(2) 0.0403(8) Uani 1 1 d . . .
H5 H 0.4208 -0.0536 0.2366 0.048 Uiso 1 1 calc R . .
C1 C 0.44054(7) -0.01794(7) 0.33903(19) 0.0212(7) Uani 1 1 d . . .
C7 C 0.44607(7) 0.05256(6) 0.3204(2) 0.0238(7) Uani 1 1 d . . .
H7A H 0.4706 0.0538 0.2950 0.029 Uiso 1 1 calc R . .
H7B H 0.4465 0.0518 0.3991 0.029 Uiso 1 1 calc R . .
C8 C 0.43862(6) 0.01320(6) 0.14504(18) 0.0230(6) Uani 1 1 d . . .
H8A H 0.4219 -0.0028 0.1100 0.028 Uiso 1 1 calc R . .
H8B H 0.4620 0.0020 0.1414 0.028 Uiso 1 1 calc R . .
C9 C 0.38385(6) 0.01797(6) 0.29241(18) 0.0220(6) Uani 1 1 d . . .
H9A H 0.3795 0.0265 0.3657 0.026 Uiso 1 1 calc R . .
H9B H 0.3747 -0.0062 0.2883 0.026 Uiso 1 1 calc R . .
C30 C 0.40609(7) 0.00932(7) -0.2098(2) 0.0325(7) Uani 1 1 d . . .
H12 H 0.3859 -0.0034 -0.2313 0.039 Uiso 1 1 calc R . .
C31 C 0.43270(8) 0.01556(8) -0.2819(2) 0.0373(8) Uani 1 1 d . . .
H13 H 0.4307 0.0075 -0.3531 0.045 Uiso 1 1 calc R . .
C32 C 0.46195(8) 0.03351(8) -0.2500(2) 0.0365(8) Uani 1 1 d . . .
H14 H 0.4802 0.0379 -0.2994 0.044 Uiso 1 1 calc R . .
C33 C 0.46495(7) 0.04533(7) -0.1459(2) 0.0293(7) Uani 1 1 d . . .
H15 H 0.4854 0.0576 -0.1244 0.035 Uiso 1 1 calc R . .
C22 C 0.48430(7) 0.07203(7) 0.0722(2) 0.0233(7) Uani 1 1 d . . .
C23 C 0.51410(7) 0.05276(8) 0.0955(2) 0.0384(8) Uani 1 1 d . . .
H17 H 0.5119 0.0291 0.1181 0.046 Uiso 1 1 calc R . .
C24 C 0.54675(8) 0.06764(8) 0.0860(3) 0.0595(11) Uani 1 1 d . . .
H18 H 0.5670 0.0542 0.1020 0.071 Uiso 1 1 calc R . .
C25 C 0.55033(8) 0.10167(8) 0.0537(3) 0.0490(9) Uani 1 1 d . . .
H19 H 0.5730 0.1117 0.0473 0.059 Uiso 1 1 calc R . .
C26 C 0.52134(8) 0.12121(8) 0.0306(2) 0.0390(8) Uani 1 1 d . . .
H20 H 0.5238 0.1448 0.0081 0.047 Uiso 1 1 calc R . .
C27 C 0.48861(7) 0.10647(7) 0.0402(2) 0.0308(7) Uani 1 1 d . . .
H21 H 0.4685 0.1202 0.0247 0.037 Uiso 1 1 calc R . .
C28 C 0.43836(7) 0.03934(7) -0.0733(2) 0.0241(7) Uani 1 1 d . . .
C29 C 0.40869(7) 0.02149(7) -0.1066(2) 0.0294(7) Uani 1 1 d . . .
H23 H 0.3900 0.0176 -0.0581 0.035 Uiso 1 1 calc R . .
C10 C 0.45269(7) 0.12791(7) 0.27826(19) 0.0233(6) Uani 1 1 d . . .
C11 C 0.48606(7) 0.12574(7) 0.3210(2) 0.0313(7) Uani 1 1 d . . .
H25 H 0.4942 0.1040 0.3479 0.038 Uiso 1 1 calc R . .
C12 C 0.50774(8) 0.15483(8) 0.3252(2) 0.0383(8) Uani 1 1 d . . .
H26 H 0.5307 0.1529 0.3539 0.046 Uiso 1 1 calc R . .
C13 C 0.49577(8) 0.18651(8) 0.2875(2) 0.0391(8) Uani 1 1 d . . .
H27 H 0.5102 0.2067 0.2920 0.047 Uiso 1 1 calc R . .
C14 C 0.46316(8) 0.18891(8) 0.2436(2) 0.0417(8) Uani 1 1 d . . .
H28 H 0.4551 0.2107 0.2171 0.050 Uiso 1 1 calc R . .
C15 C 0.44187(7) 0.15981(7) 0.2375(2) 0.0310(7) Uani 1 1 d . . .
H29 H 0.4195 0.1617 0.2050 0.037 Uiso 1 1 calc R . .
C16 C 0.39173(6) 0.10283(7) 0.3815(2) 0.0221(6) Uani 1 1 d . . .
C21 C 0.36844(7) 0.12972(7) 0.3608(2) 0.0283(7) Uani 1 1 d . . .
H31 H 0.3697 0.1418 0.2949 0.034 Uiso 1 1 calc R . .
C20 C 0.34313(7) 0.13947(8) 0.4349(2) 0.0353(8) Uani 1 1 d . . .
H32 H 0.3277 0.1584 0.4202 0.042 Uiso 1 1 calc R . .
C19 C 0.34059(8) 0.12159(8) 0.5293(2) 0.0366(8) Uani 1 1 d . . .
H33 H 0.3232 0.1278 0.5798 0.044 Uiso 1 1 calc R . .
C18 C 0.36346(8) 0.09456(8) 0.5503(2) 0.0374(8) Uani 1 1 d . . .
H34 H 0.3616 0.0822 0.6155 0.045 Uiso 1 1 calc R . .
C17 C 0.38919(7) 0.08509(7) 0.4780(2) 0.0289(7) Uani 1 1 d . . .
H35 H 0.4050 0.0666 0.4942 0.035 Uiso 1 1 calc R . .
C40 C 0.31836(6) 0.05827(7) 0.26855(19) 0.0222(6) Uani 1 1 d . . .
C45 C 0.30262(7) 0.09042(7) 0.2434(2) 0.0261(7) Uani 1 1 d . . .
H37 H 0.3130 0.1053 0.1917 0.031 Uiso 1 1 calc R . .
C44 C 0.27209(7) 0.10053(8) 0.2932(2) 0.0316(7) Uani 1 1 d . . .
H38 H 0.2616 0.1224 0.2761 0.038 Uiso 1 1 calc R . .
C43 C 0.25677(7) 0.07906(8) 0.3677(2) 0.0350(8) Uani 1 1 d . . .
H39 H 0.2358 0.0862 0.4019 0.042 Uiso 1 1 calc R . .
C42 C 0.27155(7) 0.04741(8) 0.3932(2) 0.0342(8) Uani 1 1 d . . .
H40 H 0.2607 0.0326 0.4441 0.041 Uiso 1 1 calc R . .
C41 C 0.30241(7) 0.03708(7) 0.3445(2) 0.0283(7) Uani 1 1 d . . .
H41 H 0.3128 0.0153 0.3631 0.034 Uiso 1 1 calc R . .
C34 C 0.34087(6) 0.01489(7) 0.10150(19) 0.0209(6) Uani 1 1 d . . .
C39 C 0.31815(7) 0.02787(7) 0.0244(2) 0.0276(7) Uani 1 1 d . . .
H43 H 0.3103 0.0514 0.0288 0.033 Uiso 1 1 calc R . .
C38 C 0.30687(7) 0.00706(7) -0.0582(2) 0.0297(7) Uani 1 1 d . . .
H44 H 0.2915 0.0164 -0.1103 0.036 Uiso 1 1 calc R . .
C37 C 0.31778(7) -0.02704(8) -0.0657(2) 0.0307(7) Uani 1 1 d . . .
H45 H 0.3107 -0.0410 -0.1243 0.037 Uiso 1 1 calc R . .
C36 C 0.33913(7) -0.04101(7) 0.0122(2) 0.0293(7) Uani 1 1 d . . .
H46 H 0.3459 -0.0649 0.0088 0.035 Uiso 1 1 calc R . .
C35 C 0.35060(7) -0.02018(7) 0.0950(2) 0.0247(7) Uani 1 1 d . . .
H47 H 0.3653 -0.0299 0.1483 0.030 Uiso 1 1 calc R . .
C46 C 0.39466(7) 0.12278(7) -0.0907(2) 0.0287(7) Uani 1 1 d . . .
C51 C 0.41130(7) 0.15352(8) -0.0642(2) 0.0335(8) Uani 1 1 d . . .
H49 H 0.4067 0.1640 0.0029 0.040 Uiso 1 1 calc R . .
C50 C 0.43479(7) 0.16965(7) -0.1342(2) 0.0351(7) Uani 1 1 d . . .
H50 H 0.4460 0.1908 -0.1139 0.042 Uiso 1 1 calc R . .
C49 C 0.44184(7) 0.15502(7) -0.2330(2) 0.0298(7) Uani 1 1 d . . .
C48 C 0.42430(8) 0.12453(8) -0.2586(2) 0.0366(8) Uani 1 1 d . . .
H52 H 0.4285 0.1141 -0.3260 0.044 Uiso 1 1 calc R . .
C47 C 0.40119(8) 0.10878(8) -0.1908(2) 0.0363(8) Uani 1 1 d . . .
H53 H 0.3895 0.0880 -0.2124 0.044 Uiso 1 1 calc R . .
C52 C 0.46881(8) 0.17040(8) -0.3091(2) 0.0409(8) Uani 1 1 d . . .
C55 C 0.47861(9) 0.20755(8) -0.2818(3) 0.0639(11) Uani 1 1 d . . .
H55A H 0.4966 0.2158 -0.3314 0.096 Uiso 1 1 calc R . .
H55B H 0.4877 0.2084 -0.2090 0.096 Uiso 1 1 calc R . .
H55C H 0.4579 0.2225 -0.2873 0.096 Uiso 1 1 calc R . .
C53 C 0.50152(9) 0.14731(9) -0.3022(3) 0.0774(13) Uani 1 1 d . . .
H56A H 0.5187 0.1552 -0.3548 0.116 Uiso 1 1 calc R . .
H56B H 0.4951 0.1229 -0.3166 0.116 Uiso 1 1 calc R . .
H56C H 0.5116 0.1491 -0.2307 0.116 Uiso 1 1 calc R . .
C54 C 0.45472(10) 0.16972(9) -0.4224(2) 0.0736(12) Uani 1 1 d . . .
H57A H 0.4334 0.1838 -0.4264 0.110 Uiso 1 1 calc R . .
H57B H 0.4494 0.1455 -0.4428 0.110 Uiso 1 1 calc R . .
H57C H 0.4723 0.1793 -0.4709 0.110 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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 '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
S Ni P2 109.79(3) . . ?
S Ni P1 151.84(3) . . ?
P2 Ni P1 89.44(3) . . ?
S Ni P3 101.54(3) . . ?
P2 Ni P3 107.87(3) . . ?
P1 Ni P3 91.28(3) . . ?
S Ni B1 150.82(6) . . ?
P2 Ni B1 61.11(5) . . ?
P1 Ni B1 56.69(5) . . ?
P3 Ni B1 60.42(5) . . ?
C7 P1 C10 109.03(12) . . ?
C7 P1 C16 108.57(12) . . ?
C10 P1 C16 101.79(11) . . ?
C7 P1 Ni 113.12(9) . . ?
C10 P1 Ni 113.79(8) . . ?
C16 P1 Ni 109.85(9) . . ?
C22 P2 C8 109.72(12) . . ?
C22 P2 C28 100.91(12) . . ?
C8 P2 C28 105.11(12) . . ?
C22 P2 Ni 120.81(9) . . ?
C8 P2 Ni 102.69(8) . . ?
C28 P2 Ni 116.73(9) . . ?
C40 P3 C9 108.76(12) . . ?
C40 P3 C34 100.81(11) . . ?
C9 P3 C34 105.73(12) . . ?
C40 P3 Ni 122.94(9) . . ?
C9 P3 Ni 107.03(8) . . ?
C34 P3 Ni 110.35(8) . . ?
C46 S Ni 106.70(9) . . ?
C1 B1 C7 111.0(2) . . ?
C1 B1 C8 110.5(2) . . ?
C7 B1 C8 106.7(2) . . ?
C1 B1 C9 105.5(2) . . ?
C7 B1 C9 110.1(2) . . ?
C8 B1 C9 113.1(2) . . ?
C1 B1 Ni 175.30(18) . . ?
C7 B1 Ni 73.72(13) . . ?
C8 B1 Ni 67.62(13) . . ?
C9 B1 Ni 72.00(13) . . ?
C1 C2 C3 122.7(3) . . ?
C1 C2 H1 118.6 . . ?
C3 C2 H1 118.6 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H2 119.8 . . ?
C2 C3 H2 119.8 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H3 120.7 . . ?
C5 C4 H3 120.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H4 119.7 . . ?
C6 C5 H4 119.7 . . ?
C5 C6 C1 122.7(3) . . ?
C5 C6 H5 118.6 . . ?
C1 C6 H5 118.6 . . ?
C2 C1 C6 114.9(3) . . ?
C2 C1 B1 124.6(2) . . ?
C6 C1 B1 120.3(2) . . ?
B1 C7 P1 110.97(17) . . ?
B1 C7 H7A 109.4 . . ?
P1 C7 H7A 109.4 . . ?
B1 C7 H7B 109.4 . . ?
P1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
B1 C8 P2 117.87(18) . . ?
B1 C8 H8A 107.8 . . ?
P2 C8 H8A 107.8 . . ?
B1 C8 H8B 107.8 . . ?
P2 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
B1 C9 P3 117.69(17) . . ?
B1 C9 H9A 107.9 . . ?
P3 C9 H9A 107.9 . . ?
B1 C9 H9B 107.9 . . ?
P3 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H12 119.9 . . ?
C31 C30 H12 119.9 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H13 120.2 . . ?
C30 C31 H13 120.2 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H14 119.8 . . ?
C33 C32 H14 119.8 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H15 119.8 . . ?
C32 C33 H15 119.8 . . ?
C27 C22 C23 117.9(3) . . ?
C27 C22 P2 117.7(2) . . ?
C23 C22 P2 124.1(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H17 119.8 . . ?
C22 C23 H17 119.8 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H18 119.7 . . ?
C23 C24 H18 119.7 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H19 120.0 . . ?
C24 C25 H19 120.0 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H20 120.2 . . ?
C27 C26 H20 120.2 . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 H21 119.3 . . ?
C22 C27 H21 119.3 . . ?
C33 C28 C29 118.8(2) . . ?
C33 C28 P2 123.3(2) . . ?
C29 C28 P2 117.9(2) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H23 119.7 . . ?
C28 C29 H23 119.7 . . ?
C15 C10 C11 118.1(3) . . ?
C15 C10 P1 120.0(2) . . ?
C11 C10 P1 121.9(2) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H25 119.5 . . ?
C12 C11 H25 119.5 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H26 120.3 . . ?
C11 C12 H26 120.3 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H27 120.0 . . ?
C12 C13 H27 120.0 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H28 119.8 . . ?
C15 C14 H28 119.8 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H29 119.6 . . ?
C10 C15 H29 119.6 . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 P1 118.4(2) . . ?
C17 C16 P1 122.8(2) . . ?
C16 C21 C20 121.3(3) . . ?
C16 C21 H31 119.3 . . ?
C20 C21 H31 119.3 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H32 120.2 . . ?
C21 C20 H32 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H33 120.2 . . ?
C18 C19 H33 120.2 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H34 119.3 . . ?
C17 C18 H34 119.3 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H35 120.2 . . ?
C16 C17 H35 120.2 . . ?
C41 C40 C45 118.4(2) . . ?
C41 C40 P3 121.5(2) . . ?
C45 C40 P3 120.1(2) . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H37 119.8 . . ?
C40 C45 H37 119.8 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H38 119.9 . . ?
C45 C44 H38 119.9 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H39 119.7 . . ?
C44 C43 H39 119.7 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H40 120.1 . . ?
C41 C42 H40 120.1 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C39 C34 C35 117.9(2) . . ?
C39 C34 P3 118.9(2) . . ?
C35 C34 P3 123.1(2) . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H43 119.5 . . ?
C34 C39 H43 119.5 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H44 119.8 . . ?
C39 C38 H44 119.8 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H45 120.1 . . ?
C36 C37 H45 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H46 120.1 . . ?
C35 C36 H46 120.1 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H47 119.5 . . ?
C34 C35 H47 119.5 . . ?
C51 C46 C47 117.7(3) . . ?
C51 C46 S 121.7(2) . . ?
C47 C46 S 120.7(2) . . ?
C46 C51 C50 121.3(3) . . ?
C46 C51 H49 119.3 . . ?
C50 C51 H49 119.3 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C48 C49 C50 117.0(3) . . ?
C48 C49 C52 120.4(3) . . ?
C50 C49 C52 122.5(3) . . ?
C47 C48 C49 122.6(3) . . ?
C47 C48 H52 118.7 . . ?
C49 C48 H52 118.7 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H53 119.6 . . ?
C46 C47 H53 119.6 . . ?
C55 C52 C54 108.4(3) . . ?
C55 C52 C49 112.8(3) . . ?
C54 C52 C49 110.0(3) . . ?
C55 C52 C53 109.1(3) . . ?
C54 C52 C53 109.4(3) . . ?
C49 C52 C53 107.1(2) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53 H56A 109.5 . . ?
C52 C53 H56B 109.5 . . ?
H56A C53 H56B 109.5 . . ?
C52 C53 H56C 109.5 . . ?
H56A C53 H56C 109.5 . . ?
H56B C53 H56C 109.5 . . ?
C52 C54 H57A 109.5 . . ?
C52 C54 H57B 109.5 . . ?
H57A C54 H57B 109.5 . . ?
C52 C54 H57C 109.5 . . ?
H57A C54 H57C 109.5 . . ?
H57B C54 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni S 2.1188(8) . ?
Ni P2 2.1878(8) . ?
Ni P1 2.1890(8) . ?
Ni P3 2.2439(8) . ?
Ni B1 3.380(3) . ?
P1 C7 1.784(2) . ?
P1 C10 1.826(3) . ?
P1 C16 1.827(3) . ?
P2 C22 1.822(3) . ?
P2 C8 1.835(2) . ?
P2 C28 1.844(3) . ?
P3 C40 1.815(3) . ?
P3 C9 1.819(2) . ?
P3 C34 1.832(3) . ?
S C46 1.768(3) . ?
B1 C1 1.626(4) . ?
B1 C7 1.667(4) . ?
B1 C8 1.678(4) . ?
B1 C9 1.680(4) . ?
C2 C1 1.387(3) . ?
C2 C3 1.393(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.358(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.369(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H4 0.9500 . ?
C6 C1 1.387(3) . ?
C6 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C30 C29 1.381(3) . ?
C30 C31 1.383(4) . ?
C30 H12 0.9500 . ?
C31 C32 1.371(4) . ?
C31 H13 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H14 0.9500 . ?
C33 C28 1.385(3) . ?
C33 H15 0.9500 . ?
C22 C27 1.386(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.377(4) . ?
C23 H17 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H18 0.9500 . ?
C25 C26 1.368(4) . ?
C25 H19 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H20 0.9500 . ?
C27 H21 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H23 0.9500 . ?
C10 C15 1.385(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.388(4) . ?
C11 H25 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H26 0.9500 . ?
C13 C14 1.366(4) . ?
C13 H27 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H28 0.9500 . ?
C15 H29 0.9500 . ?
C16 C21 1.384(3) . ?
C16 C17 1.393(3) . ?
C21 C20 1.394(3) . ?
C21 H31 0.9500 . ?
C20 C19 1.373(4) . ?
C20 H32 0.9500 . ?
C19 C18 1.379(4) . ?
C19 H33 0.9500 . ?
C18 C17 1.387(3) . ?
C18 H34 0.9500 . ?
C17 H35 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C45 1.404(3) . ?
C45 C44 1.380(3) . ?
C45 H37 0.9500 . ?
C44 C43 1.376(4) . ?
C44 H38 0.9500 . ?
C43 C42 1.373(4) . ?
C43 H39 0.9500 . ?
C42 C41 1.386(3) . ?
C42 H40 0.9500 . ?
C41 H41 0.9500 . ?
C34 C39 1.393(3) . ?
C34 C35 1.393(3) . ?
C39 C38 1.377(3) . ?
C39 H43 0.9500 . ?
C38 C37 1.372(4) . ?
C38 H44 0.9500 . ?
C37 C36 1.382(3) . ?
C37 H45 0.9500 . ?
C36 C35 1.382(3) . ?
C36 H46 0.9500 . ?
C35 H47 0.9500 . ?
C46 C51 1.377(4) . ?
C46 C47 1.390(3) . ?
C51 C50 1.400(3) . ?
C51 H49 0.9500 . ?
C50 C49 1.388(4) . ?
C50 H50 0.9500 . ?
C49 C48 1.383(4) . ?
C49 C52 1.524(4) . ?
C48 C47 1.367(4) . ?
C48 H52 0.9500 . ?
C47 H53 0.9500 . ?
C52 C55 1.508(4) . ?
C52 C54 1.523(4) . ?
C52 C53 1.533(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H56A 0.9800 . ?
C53 H56B 0.9800 . ?
C53 H56C 0.9800 . ?
C54 H57A 0.9800 . ?
C54 H57B 0.9800 . ?
C54 H57C 0.9800 . ?
