#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:36:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179148 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310955.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_4310955
loop_
_publ_author_name
'Valerie Autissier'
'Pedro Martin Zarza'
'Athinoula Petrou'
'Richard A. Henderson'
'Ross W. Harrington'
'William C. Clegg'
_publ_section_title
;
 Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting
 Intramolecular Proton Transfer in the Reactions of
 [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3106
_journal_page_last               3115
_journal_paper_doi               10.1021/ic0303237
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H65 B N Ni O3 P3 S'
_chemical_formula_weight         1138.70
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.676(2)
_cell_angle_beta                 100.032(2)
_cell_angle_gamma                114.412(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6285(6)
_cell_length_b                   14.2556(6)
_cell_length_c                   16.8955(7)
_cell_measurement_reflns_used    17777
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.40
_cell_volume                     2819.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24027
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+2.4506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                10593
_reflns_number_total             12567
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0303237_s_3.cif
_cod_data_source_block           rah5
_cod_database_code               4310955
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.47369(2) 0.23950(2) 0.284645(15) 0.01811(7) Uani 1 1 d . . .
P1 P 0.32824(4) 0.10416(4) 0.29842(3) 0.01963(11) Uani 1 1 d . . .
P2 P 0.35239(4) 0.28052(4) 0.22264(3) 0.01973(11) Uani 1 1 d . . .
P3 P 0.59668(4) 0.37432(4) 0.24814(3) 0.01869(11) Uani 1 1 d . . .
C1 C 0.29872(17) -0.02628(17) 0.23228(12) 0.0224(4) Uani 1 1 d . . .
C2 C 0.18874(19) -0.10330(19) 0.18845(14) 0.0316(5) Uani 1 1 d . . .
H2 H 0.1288 -0.0857 0.1892 0.038 Uiso 1 1 calc R . .
C3 C 0.1665(2) -0.2052(2) 0.14397(16) 0.0397(6) Uani 1 1 d . . .
H3 H 0.0913 -0.2573 0.1150 0.048 Uiso 1 1 calc R . .
C4 C 0.2531(2) -0.2314(2) 0.14153(16) 0.0380(6) Uani 1 1 d . . .
H4 H 0.2374 -0.3016 0.1114 0.046 Uiso 1 1 calc R . .
C5 C 0.3621(2) -0.1555(2) 0.18295(16) 0.0377(6) Uani 1 1 d . . .
H5 H 0.4218 -0.1731 0.1805 0.045 Uiso 1 1 calc R . .
C6 C 0.38523(19) -0.05341(19) 0.22827(15) 0.0309(5) Uani 1 1 d . . .
H6 H 0.4607 -0.0016 0.2568 0.037 Uiso 1 1 calc R . .
C7 C 0.33745(17) 0.09118(17) 0.40413(13) 0.0237(4) Uani 1 1 d . . .
C8 C 0.3345(2) 0.1697(2) 0.46472(15) 0.0360(5) Uani 1 1 d . . .
H8 H 0.3251 0.2272 0.4499 0.043 Uiso 1 1 calc R . .
C9 C 0.3451(3) 0.1644(3) 0.54700(16) 0.0477(7) Uani 1 1 d . . .
H9 H 0.3428 0.2181 0.5882 0.057 Uiso 1 1 calc R . .
C10 C 0.3591(3) 0.0815(3) 0.56884(16) 0.0481(7) Uani 1 1 d . . .
H10 H 0.3654 0.0775 0.6249 0.058 Uiso 1 1 calc R . .
C11 C 0.3640(3) 0.0042(3) 0.50964(17) 0.0472(7) Uani 1 1 d . . .
H11 H 0.3746 -0.0524 0.5250 0.057 Uiso 1 1 calc R . .
C12 C 0.3535(2) 0.0090(2) 0.42724(15) 0.0357(5) Uani 1 1 d . . .
H12 H 0.3573 -0.0443 0.3866 0.043 Uiso 1 1 calc R . .
C13 C 0.20261(17) 0.12161(18) 0.26506(14) 0.0244(4) Uani 1 1 d . . .
H13A H 0.1342 0.0517 0.2492 0.029 Uiso 1 1 calc R . .
H13B H 0.1979 0.1719 0.3115 0.029 Uiso 1 1 calc R . .
C14 C 0.21210(17) 0.16682(17) 0.18959(13) 0.0236(4) Uani 1 1 d . . .
H14A H 0.1541 0.1906 0.1760 0.028 Uiso 1 1 calc R . .
H14B H 0.2034 0.1120 0.1397 0.028 Uiso 1 1 calc R . .
C15 C 0.34727(17) 0.39270(17) 0.29021(13) 0.0232(4) Uani 1 1 d . . .
C16 C 0.4268(2) 0.4505(2) 0.36735(14) 0.0327(5) Uani 1 1 d . . .
H16 H 0.4788 0.4263 0.3879 0.039 Uiso 1 1 calc R . .
C17 C 0.4310(2) 0.5435(2) 0.41494(16) 0.0435(6) Uani 1 1 d . . .
H17 H 0.4868 0.5837 0.4671 0.052 Uiso 1 1 calc R . .
C18 C 0.3537(3) 0.5772(2) 0.38609(18) 0.0455(7) Uani 1 1 d . . .
H18 H 0.3556 0.6401 0.4188 0.055 Uiso 1 1 calc R . .
C19 C 0.2735(2) 0.5195(2) 0.30975(19) 0.0429(6) Uani 1 1 d . . .
H19 H 0.2205 0.5430 0.2901 0.052 Uiso 1 1 calc R . .
C20 C 0.2698(2) 0.42751(19) 0.26155(16) 0.0330(5) Uani 1 1 d . . .
H20 H 0.2146 0.3883 0.2090 0.040 Uiso 1 1 calc R . .
C21 C 0.39551(17) 0.33094(17) 0.13672(12) 0.0230(4) Uani 1 1 d . . .
H21A H 0.3909 0.2728 0.0915 0.028 Uiso 1 1 calc R . .
H21B H 0.3474 0.3611 0.1131 0.028 Uiso 1 1 calc R . .
C22 C 0.51746(17) 0.41885(17) 0.17573(13) 0.0222(4) Uani 1 1 d . . .
H22A H 0.5185 0.4854 0.2070 0.027 Uiso 1 1 calc R . .
H22B H 0.5539 0.4350 0.1307 0.027 Uiso 1 1 calc R . .
C23 C 0.69083(16) 0.49551(16) 0.33378(13) 0.0220(4) Uani 1 1 d . . .
C24 C 0.73665(19) 0.59542(18) 0.31825(14) 0.0287(5) Uani 1 1 d . . .
H24 H 0.7209 0.6000 0.2625 0.034 Uiso 1 1 calc R . .
C25 C 0.8051(2) 0.68793(19) 0.38383(15) 0.0342(5) Uani 1 1 d . . .
H25 H 0.8357 0.7558 0.3730 0.041 Uiso 1 1 calc R . .
C26 C 0.8289(2) 0.68165(19) 0.46532(15) 0.0346(5) Uani 1 1 d . . .
H26 H 0.8759 0.7451 0.5102 0.041 Uiso 1 1 calc R . .
C27 C 0.7840(2) 0.58271(19) 0.48120(14) 0.0323(5) Uani 1 1 d . . .
H27 H 0.8003 0.5785 0.5371 0.039 Uiso 1 1 calc R . .
C28 C 0.71520(18) 0.48972(18) 0.41581(13) 0.0267(4) Uani 1 1 d . . .
H28 H 0.6847 0.4220 0.4270 0.032 Uiso 1 1 calc R . .
C29 C 0.68469(17) 0.34606(17) 0.18826(13) 0.0224(4) Uani 1 1 d . . .
C30 C 0.6316(2) 0.27219(19) 0.10877(14) 0.0309(5) Uani 1 1 d . . .
H30 H 0.5521 0.2381 0.0882 0.037 Uiso 1 1 calc R . .
C31 C 0.6943(2) 0.2483(2) 0.05958(16) 0.0390(6) Uani 1 1 d . . .
H31 H 0.6577 0.1982 0.0053 0.047 Uiso 1 1 calc R . .
C32 C 0.8096(2) 0.2969(2) 0.08922(17) 0.0387(6) Uani 1 1 d . . .
H32 H 0.8522 0.2797 0.0556 0.046 Uiso 1 1 calc R . .
C33 C 0.8631(2) 0.3704(2) 0.16735(17) 0.0351(5) Uani 1 1 d . . .
H33 H 0.9426 0.4039 0.1873 0.042 Uiso 1 1 calc R . .
C34 C 0.80113(18) 0.39615(18) 0.21777(15) 0.0277(5) Uani 1 1 d . . .
H34 H 0.8383 0.4473 0.2715 0.033 Uiso 1 1 calc R . .
S S 0.58361(4) 0.19946(4) 0.36781(3) 0.02373(11) Uani 1 1 d . . .
C35 C 0.70466(17) 0.21377(17) 0.33593(14) 0.0244(4) Uani 1 1 d . . .
C36 C 0.81040(19) 0.2808(2) 0.39317(16) 0.0361(6) Uani 1 1 d . . .
H36 H 0.8161 0.3224 0.4462 0.043 Uiso 1 1 calc R . .
C37 C 0.90682(19) 0.2870(2) 0.37307(16) 0.0360(6) Uani 1 1 d . . .
H37 H 0.9786 0.3317 0.4121 0.043 Uiso 1 1 calc R . .
C38 C 0.89639(17) 0.22686(18) 0.29524(14) 0.0262(4) Uani 1 1 d . . .
C39 C 0.79340(18) 0.16052(17) 0.23648(14) 0.0252(4) Uani 1 1 d . . .
H39 H 0.7886 0.1209 0.1829 0.030 Uiso 1 1 calc R . .
C40 C 0.69791(17) 0.15358(17) 0.25804(14) 0.0249(4) Uani 1 1 d . . .
H40 H 0.6264 0.1070 0.2192 0.030 Uiso 1 1 calc R . .
N N 0.99824(15) 0.23563(16) 0.27363(12) 0.0299(4) Uani 1 1 d . . .
O1 O 1.08417(13) 0.26837(15) 0.33092(11) 0.0393(4) Uani 1 1 d . . .
O2 O 0.99390(15) 0.21084(16) 0.19912(11) 0.0426(4) Uani 1 1 d . . .
B B 0.7769(2) 0.80000(19) 0.13387(14) 0.0237(5) Uani 1 1 d . . .
C41 C 0.86864(18) 0.86786(17) 0.22683(13) 0.0262(4) Uani 1 1 d . . .
C42 C 0.8613(2) 0.95297(19) 0.27852(15) 0.0356(5) Uani 1 1 d . . .
H42 H 0.8050 0.9721 0.2575 0.043 Uiso 1 1 calc R . .
C43 C 0.9326(2) 1.0101(2) 0.35888(16) 0.0429(6) Uani 1 1 d . . .
H43 H 0.9233 1.0658 0.3919 0.051 Uiso 1 1 calc R . .
C44 C 1.0170(2) 0.9863(2) 0.39100(15) 0.0441(7) Uani 1 1 d . . .
H44 H 1.0665 1.0256 0.4457 0.053 Uiso 1 1 calc R . .
C45 C 1.0280(2) 0.9045(2) 0.34210(16) 0.0412(6) Uani 1 1 d . . .
H45 H 1.0862 0.8877 0.3631 0.049 Uiso 1 1 calc R . .
C46 C 0.95432(19) 0.8458(2) 0.26163(15) 0.0323(5) Uani 1 1 d . . .
H46 H 0.9631 0.7890 0.2297 0.039 Uiso 1 1 calc R . .
C47 C 0.81883(18) 0.72361(17) 0.07769(13) 0.0247(4) Uani 1 1 d . . .
C48 C 0.8093(2) 0.62751(19) 0.09462(15) 0.0337(5) Uani 1 1 d . . .
H48 H 0.7773 0.6076 0.1383 0.040 Uiso 1 1 calc R . .
C49 C 0.8441(2) 0.5606(2) 0.05083(17) 0.0382(6) Uani 1 1 d . . .
H49 H 0.8351 0.4965 0.0647 0.046 Uiso 1 1 calc R . .
C50 C 0.8920(2) 0.5866(2) -0.01295(16) 0.0351(5) Uani 1 1 d . . .
H50 H 0.9167 0.5413 -0.0428 0.042 Uiso 1 1 calc R . .
C51 C 0.90300(19) 0.6799(2) -0.03225(14) 0.0310(5) Uani 1 1 d . . .
H51 H 0.9353 0.6990 -0.0760 0.037 Uiso 1 1 calc R . .
C52 C 0.86681(18) 0.74609(18) 0.01227(13) 0.0265(4) Uani 1 1 d . . .
H52 H 0.8752 0.8095 -0.0026 0.032 Uiso 1 1 calc R . .
C53 C 0.76443(19) 0.88724(17) 0.08603(13) 0.0252(4) Uani 1 1 d . . .
C54 C 0.8582(2) 0.96609(18) 0.07188(15) 0.0312(5) Uani 1 1 d . . .
H54 H 0.9303 0.9729 0.0953 0.037 Uiso 1 1 calc R . .
C55 C 0.8503(2) 1.03452(19) 0.02511(15) 0.0371(6) Uani 1 1 d . . .
H55 H 0.9157 1.0848 0.0154 0.044 Uiso 1 1 calc R . .
C56 C 0.7474(3) 1.02953(19) -0.00723(15) 0.0378(6) Uani 1 1 d . . .
H56 H 0.7412 1.0750 -0.0403 0.045 Uiso 1 1 calc R . .
C57 C 0.6537(2) 0.9576(2) 0.00914(15) 0.0370(6) Uani 1 1 d . . .
H57 H 0.5831 0.9557 -0.0106 0.044 Uiso 1 1 calc R . .
C58 C 0.6623(2) 0.88763(18) 0.05449(14) 0.0302(5) Uani 1 1 d . . .
H58 H 0.5965 0.8383 0.0644 0.036 Uiso 1 1 calc R . .
C59 C 0.65259(18) 0.72428(16) 0.14365(13) 0.0233(4) Uani 1 1 d . . .
C60 C 0.56669(19) 0.64643(18) 0.07274(14) 0.0293(5) Uani 1 1 d . . .
H60 H 0.5855 0.6310 0.0220 0.035 Uiso 1 1 calc R . .
C61 C 0.4559(2) 0.59115(18) 0.07328(15) 0.0315(5) Uani 1 1 d . . .
H61 H 0.4006 0.5412 0.0232 0.038 Uiso 1 1 calc R . .
C62 C 0.4258(2) 0.60861(18) 0.14669(16) 0.0317(5) Uani 1 1 d . . .
H62 H 0.3500 0.5714 0.1474 0.038 Uiso 1 1 calc R . .
C63 C 0.5081(2) 0.68117(19) 0.21909(15) 0.0316(5) Uani 1 1 d . . .
H63 H 0.4891 0.6926 0.2703 0.038 Uiso 1 1 calc R . .
C64 C 0.61892(19) 0.73769(18) 0.21695(13) 0.0264(4) Uani 1 1 d . . .
H64 H 0.6737 0.7873 0.2674 0.032 Uiso 1 1 calc R . .
O3 O 0.0531(5) 0.5610(7) 0.3245(8) 0.269(5) Uani 1 1 d . . .
C65 C 0.0693(7) 0.6314(5) 0.2710(6) 0.181(4) Uani 1 1 d . . .
C66 C 0.1713(7) 0.7295(6) 0.3267(4) 0.145(3) Uani 1 1 d . . .
C67 C 0.1350(15) 0.7090(9) 0.4021(7) 0.293(9) Uani 1 1 d . . .
C68 C 0.0472(15) 0.5925(9) 0.4037(5) 0.294(10) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
P2 Ni S 169.13(2) . . ?
P2 Ni P1 85.50(2) . . ?
S Ni P1 88.38(2) . . ?
P2 Ni P3 84.32(2) . . ?
S Ni P3 102.47(2) . . ?
P1 Ni P3 168.57(2) . . ?
C7 P1 C1 105.94(10) . . ?
C7 P1 C13 106.84(10) . . ?
C1 P1 C13 106.18(10) . . ?
C7 P1 Ni 115.55(7) . . ?
C1 P1 Ni 113.31(7) . . ?
C13 P1 Ni 108.45(7) . . ?
C21 P2 C15 103.52(10) . . ?
C21 P2 C14 113.17(10) . . ?
C15 P2 C14 107.50(10) . . ?
C21 P2 Ni 109.56(7) . . ?
C15 P2 Ni 112.10(7) . . ?
C14 P2 Ni 110.81(7) . . ?
C29 P3 C23 105.93(9) . . ?
C29 P3 C22 102.21(9) . . ?
C23 P3 C22 104.66(10) . . ?
C29 P3 Ni 118.24(7) . . ?
C23 P3 Ni 115.55(7) . . ?
C22 P3 Ni 108.64(7) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 P1 120.37(16) . . ?
C2 C1 P1 121.00(17) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 120.3(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C1 120.5(2) . . ?
C12 C7 C8 119.1(2) . . ?
C12 C7 P1 122.21(17) . . ?
C8 C7 P1 118.64(18) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 120.1(2) . . ?
C10 C11 C12 120.1(3) . . ?
C7 C12 C11 120.3(2) . . ?
C14 C13 P1 107.74(14) . . ?
C13 C14 P2 104.76(14) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 P2 120.40(17) . . ?
C20 C15 P2 120.06(17) . . ?
C15 C16 C17 120.6(2) . . ?
C18 C17 C16 119.7(2) . . ?
C17 C18 C19 120.1(2) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 C15 119.9(2) . . ?
C22 C21 P2 105.05(13) . . ?
C21 C22 P3 110.43(14) . . ?
C28 C23 C24 119.35(19) . . ?
C28 C23 P3 120.28(16) . . ?
C24 C23 P3 120.35(16) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C26 120.1(2) . . ?
C27 C26 C25 120.0(2) . . ?
C26 C27 C28 120.2(2) . . ?
C27 C28 C23 120.1(2) . . ?
C34 C29 C30 119.6(2) . . ?
C34 C29 P3 122.83(16) . . ?
C30 C29 P3 117.60(16) . . ?
C31 C30 C29 120.3(2) . . ?
C32 C31 C30 120.1(2) . . ?
C33 C32 C31 120.2(2) . . ?
C32 C33 C34 120.5(2) . . ?
C29 C34 C33 119.3(2) . . ?
C35 S Ni 112.55(7) . . ?
C40 C35 C36 118.9(2) . . ?
C40 C35 S 122.00(16) . . ?
C36 C35 S 118.86(17) . . ?
C37 C36 C35 120.6(2) . . ?
C38 C37 C36 118.6(2) . . ?
C37 C38 C39 122.6(2) . . ?
C37 C38 N 118.40(19) . . ?
C39 C38 N 119.00(19) . . ?
C40 C39 C38 118.1(2) . . ?
C39 C40 C35 121.18(19) . . ?
O2 N O1 123.44(19) . . ?
O2 N C38 118.19(18) . . ?
O1 N C38 118.37(19) . . ?
C59 B C41 110.59(17) . . ?
C59 B C53 107.69(18) . . ?
C41 B C53 108.14(17) . . ?
C59 B C47 109.51(17) . . ?
C41 B C47 110.57(18) . . ?
C53 B C47 110.28(17) . . ?
C46 C41 C42 115.1(2) . . ?
C46 C41 B 124.9(2) . . ?
C42 C41 B 120.0(2) . . ?
C43 C42 C41 122.8(3) . . ?
C44 C43 C42 120.3(3) . . ?
C45 C44 C43 118.6(2) . . ?
C44 C45 C46 120.7(3) . . ?
C41 C46 C45 122.3(2) . . ?
C52 C47 C48 114.2(2) . . ?
C52 C47 B 125.47(19) . . ?
C48 C47 B 120.37(19) . . ?
C49 C48 C47 123.3(2) . . ?
C50 C49 C48 120.5(2) . . ?
C51 C50 C49 118.5(2) . . ?
C50 C51 C52 120.3(2) . . ?
C51 C52 C47 123.3(2) . . ?
C58 C53 C54 114.9(2) . . ?
C58 C53 B 124.16(19) . . ?
C54 C53 B 120.9(2) . . ?
C55 C54 C53 122.9(2) . . ?
C56 C55 C54 120.1(2) . . ?
C57 C56 C55 119.1(2) . . ?
C56 C57 C58 120.3(2) . . ?
C57 C58 C53 122.6(2) . . ?
C64 C59 C60 114.6(2) . . ?
C64 C59 B 125.03(19) . . ?
C60 C59 B 119.96(18) . . ?
C61 C60 C59 123.3(2) . . ?
C62 C61 C60 120.1(2) . . ?
C61 C62 C63 118.9(2) . . ?
C62 C63 C64 120.1(2) . . ?
C63 C64 C59 122.8(2) . . ?
C68 O3 C65 121.4(10) . . ?
O3 C65 C66 100.6(7) . . ?
C67 C66 C65 91.3(9) . . ?
C66 C67 C68 122.9(10) . . ?
O3 C68 C67 83.6(9) . . ?
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 P2 2.1436(6) . ?
Ni S 2.1942(6) . ?
Ni P1 2.2072(6) . ?
Ni P3 2.2406(6) . ?
P1 C7 1.817(2) . ?
P1 C1 1.823(2) . ?
P1 C13 1.838(2) . ?
P2 C21 1.818(2) . ?
P2 C15 1.819(2) . ?
P2 C14 1.824(2) . ?
P3 C29 1.815(2) . ?
P3 C23 1.822(2) . ?
P3 C22 1.860(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.389(3) . ?
C7 C12 1.387(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.392(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.392(3) . ?
C13 C14 1.533(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.392(3) . ?
C16 C17 1.391(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.386(3) . ?
C21 C22 1.536(3) . ?
C23 C28 1.394(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(3) . ?
C29 C34 1.390(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.377(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.401(3) . ?
S C35 1.768(2) . ?
C35 C40 1.397(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.386(3) . ?
C37 C38 1.379(3) . ?
C38 C39 1.386(3) . ?
C38 N 1.458(3) . ?
C39 C40 1.381(3) . ?
N O2 1.227(3) . ?
N O1 1.230(2) . ?
B C59 1.648(3) . ?
B C41 1.649(3) . ?
B C53 1.652(3) . ?
B C47 1.653(3) . ?
C41 C46 1.393(3) . ?
C41 C42 1.409(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.381(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.402(3) . ?
C47 C52 1.401(3) . ?
C47 C48 1.409(3) . ?
C48 C49 1.385(4) . ?
C49 C50 1.385(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.397(3) . ?
C53 C58 1.404(3) . ?
C53 C54 1.405(3) . ?
C54 C55 1.390(3) . ?
C55 C56 1.380(4) . ?
C56 C57 1.380(4) . ?
C57 C58 1.394(3) . ?
C59 C64 1.401(3) . ?
C59 C60 1.408(3) . ?
C60 C61 1.387(3) . ?
C61 C62 1.384(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.399(3) . ?
O3 C68 1.357(13) . ?
O3 C65 1.448(10) . ?
C65 C66 1.492(9) . ?
C66 C67 1.481(10) . ?
C67 C68 1.604(17) . ?
