#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513609.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_1513609
loop_
_publ_author_name
'MacMillan, Samantha N.'
'Hill Harman, W.'
'Peters, Jonas C.'
_publ_section_title
;
 Facile Si--H bond activation and hydrosilylation catalysis mediated by a
 nickel--borane complex
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              590
_journal_paper_doi               10.1039/c3sc52626g
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C55.50 H45 B Ni O P2'
_chemical_formula_sum            'C55.5 H45 B Ni O P2'
_chemical_formula_weight         859.38
_chemical_name_common            MesDPBPhNiCHOC6H5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.256(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9166(8)
_cell_length_b                   15.2418(9)
_cell_length_c                   22.8933(15)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.10
_cell_measurement_theta_min      2.50
_cell_volume                     4348.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            250827
_diffrn_reflns_theta_full        42.16
_diffrn_reflns_theta_max         42.16
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         30670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.8439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                21811
_reflns_number_total             30670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52626g.txt
_cod_data_source_block           snm21
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.50 H45 B Ni O P2'
_cod_database_code               1513609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.524544(8) 0.857811(6) 0.148442(4) 0.01161(2) Uani 1 1 d . .
P1 P 0.377812(15) 0.804384(12) 0.159419(8) 0.01055(3) Uani 1 1 d . .
P2 P 0.651139(15) 0.857286(12) 0.235447(9) 0.01040(3) Uani 1 1 d . .
O O 0.60135(5) 0.88124(5) 0.09116(3) 0.01939(11) Uani 1 1 d . .
B B 0.45027(7) 0.98182(5) 0.22142(4) 0.01342(13) Uani 1 1 d . .
C1 C 0.78984(6) 0.84449(5) 0.23066(4) 0.01330(11) Uani 1 1 d . .
C2 C 0.81637(6) 0.87699(5) 0.17931(4) 0.01582(12) Uani 1 1 d . .
H2 H 0.7622 0.9017 0.1471 0.019 Uiso 1 1 calc R .
C3 C 0.92204(7) 0.87322(6) 0.17531(4) 0.01924(14) Uani 1 1 d . .
H3 H 0.9397 0.8961 0.1405 0.023 Uiso 1 1 calc R .
C4 C 1.00179(7) 0.83634(6) 0.22172(5) 0.02032(15) Uani 1 1 d . .
H4 H 1.0736 0.8333 0.2185 0.024 Uiso 1 1 calc R .
C5 C 0.97596(7) 0.80408(5) 0.27272(4) 0.01927(14) Uani 1 1 d . .
H5 H 1.0303 0.7789 0.3046 0.023 Uiso 1 1 calc R .
C6 C 0.87095(6) 0.80842(5) 0.27750(4) 0.01617(13) Uani 1 1 d . .
H6 H 0.8542 0.7868 0.3128 0.019 Uiso 1 1 calc R .
C7 C 0.64155(6) 0.77334(5) 0.29063(3) 0.01254(11) Uani 1 1 d . .
C8 C 0.59447(7) 0.79048(5) 0.33778(4) 0.01667(13) Uani 1 1 d . .
H8 H 0.5718 0.8483 0.3438 0.020 Uiso 1 1 calc R .
C9 C 0.58052(8) 0.72299(6) 0.37615(4) 0.02259(16) Uani 1 1 d . .
H9 H 0.5475 0.7348 0.4078 0.027 Uiso 1 1 calc R .
C10 C 0.61483(8) 0.63867(6) 0.36818(4) 0.02433(17) Uani 1 1 d . .
H10 H 0.6055 0.5928 0.3944 0.029 Uiso 1 1 calc R .
C11 C 0.66271(7) 0.62132(6) 0.32191(4) 0.02122(15) Uani 1 1 d . .
H11 H 0.6871 0.5637 0.3168 0.025 Uiso 1 1 calc R .
C12 C 0.67515(6) 0.68792(5) 0.28293(4) 0.01636(13) Uani 1 1 d . .
H12 H 0.7067 0.6754 0.2508 0.020 Uiso 1 1 calc R .
C13 C 0.65701(6) 0.96096(5) 0.27605(3) 0.01248(11) Uani 1 1 d . .
C14 C 0.75192(7) 0.99167(5) 0.31545(4) 0.01659(13) Uani 1 1 d . .
H14 H 0.8148 0.9565 0.3235 0.020 Uiso 1 1 calc R .
C15 C 0.75488(8) 1.07319(5) 0.34290(4) 0.02056(15) Uani 1 1 d . .
H15 H 0.8195 1.0937 0.3698 0.025 Uiso 1 1 calc R .
C16 C 0.66294(8) 1.12459(5) 0.33090(4) 0.02076(15) Uani 1 1 d . .
H16 H 0.6643 1.1802 0.3498 0.025 Uiso 1 1 calc R .
C17 C 0.56892(7) 1.09442(5) 0.29123(4) 0.01817(14) Uani 1 1 d . .
H17 H 0.5066 1.1302 0.2832 0.022 Uiso 1 1 calc R .
C18 C 0.56355(6) 1.01244(4) 0.26264(3) 0.01322(11) Uani 1 1 d . .
C19 C 0.39283(6) 0.91390(5) 0.25508(3) 0.01260(11) Uani 1 1 d . .
C20 C 0.37883(7) 0.93866(5) 0.31160(4) 0.01703(13) Uani 1 1 d . .
H20 H 0.4083 0.9926 0.3292 0.020 Uiso 1 1 calc R .
C21 C 0.32292(7) 0.88609(6) 0.34239(4) 0.01931(14) Uani 1 1 d . .
H21 H 0.3135 0.9046 0.3803 0.023 Uiso 1 1 calc R .
C22 C 0.28080(7) 0.80646(6) 0.31772(4) 0.01847(14) Uani 1 1 d . .
H22 H 0.2413 0.7709 0.3383 0.022 Uiso 1 1 calc R .
C23 C 0.29660(6) 0.77881(5) 0.26283(4) 0.01533(12) Uani 1 1 d . .
H23 H 0.2693 0.7237 0.2464 0.018 Uiso 1 1 calc R .
C24 C 0.35249(6) 0.83187(5) 0.23172(3) 0.01182(11) Uani 1 1 d . .
C25 C 0.24918(6) 0.83000(5) 0.10571(3) 0.01349(11) Uani 1 1 d . .
C26 C 0.24110(7) 0.90028(5) 0.06599(3) 0.01543(12) Uani 1 1 d . .
H26 H 0.3035 0.9328 0.0652 0.019 Uiso 1 1 calc R .
C27 C 0.14231(7) 0.92330(5) 0.02729(4) 0.01951(14) Uani 1 1 d . .
H27 H 0.1375 0.9715 0.0004 0.023 Uiso 1 1 calc R .
C29 C 0.05825(7) 0.80546(6) 0.06750(4) 0.02112(15) Uani 1 1 d . .
H29 H -0.0042 0.7730 0.0681 0.025 Uiso 1 1 calc R .
C28 C 0.05099(7) 0.87585(6) 0.02796(4) 0.02241(16) Uani 1 1 d . .
H28 H -0.0163 0.8914 0.0015 0.027 Uiso 1 1 calc R .
C30 C 0.15654(6) 0.78263(5) 0.10611(4) 0.01741(13) Uani 1 1 d . .
H30 H 0.1610 0.7345 0.1330 0.021 Uiso 1 1 calc R .
C31 C 0.38185(6) 0.68503(5) 0.15544(3) 0.01272(11) Uani 1 1 d . .
C37 C 0.38716(6) 1.04280(5) 0.16831(3) 0.01257(11) Uani 1 1 d . .
C36 C 0.43475(6) 0.63587(5) 0.20587(4) 0.01526(12) Uani 1 1 d . .
H36 H 0.4603 0.6639 0.2440 0.018 Uiso 1 1 calc R .
C38 C 0.44331(6) 1.08840(5) 0.13159(3) 0.01400(12) Uani 1 1 d . .
C35 C 0.45038(7) 0.54635(5) 0.20072(4) 0.01888(14) Uani 1 1 d . .
H35 H 0.4869 0.5136 0.2353 0.023 Uiso 1 1 calc R .
C39 C 0.38899(7) 1.14350(5) 0.08516(4) 0.01735(13) Uani 1 1 d . .
H39 H 0.4282 1.1721 0.0609 0.021 Uiso 1 1 calc R .
C34 C 0.41305(7) 0.50455(5) 0.14540(4) 0.02035(15) Uani 1 1 d . .
H34 H 0.4242 0.4434 0.1420 0.024 Uiso 1 1 calc R .
C40 C 0.27933(7) 1.15794(5) 0.07311(4) 0.01750(13) Uani 1 1 d . .
C33 C 0.35939(8) 0.55251(5) 0.09515(4) 0.02176(15) Uani 1 1 d . .
H33 H 0.3331 0.5240 0.0572 0.026 Uiso 1 1 calc R .
C41 C 0.22413(6) 1.11523(5) 0.10927(4) 0.01493(12) Uani 1 1 d . .
H41 H 0.1492 1.1250 0.1020 0.018 Uiso 1 1 calc R .
C32 C 0.34378(7) 0.64224(5) 0.09988(4) 0.01800(13) Uani 1 1 d . .
H32 H 0.3070 0.6747 0.0652 0.022 Uiso 1 1 calc R .
C42 C 0.27465(6) 1.05865(5) 0.15584(3) 0.01339(11) Uani 1 1 d . .
C43 C 0.56277(7) 1.08135(6) 0.13998(4) 0.01866(14) Uani 1 1 d . .
H43A H 0.5807 1.1019 0.1033 0.028 Uiso 1 1 calc R .
H43B H 0.5850 1.0200 0.1476 0.028 Uiso 1 1 calc R .
H43C H 0.6002 1.1175 0.1745 0.028 Uiso 1 1 calc R .
C44 C 0.22334(8) 1.21987(8) 0.02371(5) 0.0290(2) Uani 1 1 d . .
H44A H 0.1531 1.2357 0.0294 0.044 Uiso 1 1 calc R .
H44B H 0.2137 1.1913 -0.0157 0.044 Uiso 1 1 calc R .
H44C H 0.2668 1.2730 0.0253 0.044 Uiso 1 1 calc R .
C45 C 0.20229(7) 1.01926(6) 0.19101(4) 0.01902(14) Uani 1 1 d . .
H45A H 0.1300 1.0439 0.1764 0.029 Uiso 1 1 calc R .
H45B H 0.2307 1.0328 0.2341 0.029 Uiso 1 1 calc R .
H45C H 0.1992 0.9555 0.1853 0.029 Uiso 1 1 calc R .
C46 C 0.50283(7) 0.86489(5) 0.05920(4) 0.01642(13) Uani 1 1 d . .
C47 C 0.47828(6) 0.78114(6) 0.02617(3) 0.01616(13) Uani 1 1 d . .
C52 C 0.38281(7) 0.77007(6) -0.01935(4) 0.01969(14) Uani 1 1 d . .
H52 H 0.3311 0.8158 -0.0277 0.024 Uiso 1 1 calc R .
C51 C 0.36321(8) 0.69265(7) -0.05243(4) 0.02498(17) Uani 1 1 d . .
H51 H 0.2981 0.6857 -0.0832 0.030 Uiso 1 1 calc R .
C49 C 0.53306(9) 0.63553(7) 0.00460(4) 0.02506(17) Uani 1 1 d . .
H49 H 0.5845 0.5896 0.0128 0.030 Uiso 1 1 calc R .
C48 C 0.55274(7) 0.71247(6) 0.03789(4) 0.01940(14) Uani 1 1 d . .
H48 H 0.6175 0.7187 0.0690 0.023 Uiso 1 1 calc R .
C50 C 0.43824(9) 0.62532(7) -0.04083(5) 0.02772(19) Uani 1 1 d . .
H50 H 0.4249 0.5726 -0.0638 0.033 Uiso 1 1 calc R .
H46 H 0.4575(11) 0.9148(9) 0.0412(6) 0.025(3) Uiso 1 1 d . .
C1S C -0.0528(2) 0.49231(14) 0.01803(11) 0.0311(4) Uani 0.50 1 d P 1
C2S C 0.0009(7) 0.5713(7) 0.0217(5) 0.049(2) Uani 0.50 1 d P 1
C3S C 0.0792(3) 0.58323(19) -0.00863(15) 0.0483(7) Uani 0.50 1 d P 1
C4S C 0.1182(10) 0.5140(7) -0.0451(3) 0.076(3) Uani 0.50 1 d P 1
C5S C 0.0538(4) 0.4361(2) -0.04577(15) 0.0568(9) Uani 0.50 1 d P 1
C6S C -0.0248(7) 0.4254(7) -0.0163(4) 0.0424(17) Uani 0.50 1 d P 1
C7S C -0.1277(8) 0.4784(7) 0.0485(4) 0.068(3) Uani 0.50 1 d P 1
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'
Ni Ni 0.3393 1.1124 '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'
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
O Ni C46 39.60(3) . .
O Ni P1 143.46(2) . .
C46 Ni P1 104.56(3) . .
O Ni P2 103.17(2) . .
C46 Ni P2 142.44(3) . .
P1 Ni P2 111.084(9) . .
C24 P1 C31 106.84(3) . .
C24 P1 C25 102.32(3) . .
C31 P1 C25 102.25(3) . .
C24 P1 Ni 113.37(2) . .
C31 P1 Ni 109.66(3) . .
C25 P1 Ni 121.07(3) . .
C13 P2 C7 104.82(3) . .
C13 P2 C1 102.25(3) . .
C7 P2 C1 102.24(3) . .
C13 P2 Ni 112.09(2) . .
C7 P2 Ni 117.10(2) . .
C1 P2 Ni 116.57(3) . .
C46 O Ni 74.94(4) . .
C37 B C19 123.11(7) . .
C37 B C18 119.58(6) . .
C19 B C18 112.25(6) . .
C2 C1 C6 118.91(7) . .
C2 C1 P2 118.14(6) . .
C6 C1 P2 122.83(6) . .
C3 C2 C1 120.11(8) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 120.56(8) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.57(8) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.34(8) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 120.50(8) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C7 C12 119.00(7) . .
C8 C7 P2 121.78(6) . .
C12 C7 P2 119.06(6) . .
C9 C8 C7 120.24(8) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.12(9) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 119.99(8) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.15(8) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 120.49(8) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C14 C13 C18 120.76(7) . .
C14 C13 P2 122.05(6) . .
C18 C13 P2 117.02(5) . .
C15 C14 C13 120.45(8) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.68(8) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C17 119.84(7) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 121.79(8) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C17 C18 C13 117.47(7) . .
C17 C18 B 117.60(7) . .
C13 C18 B 124.77(6) . .
C20 C19 C24 117.71(7) . .
C20 C19 B 117.53(7) . .
C24 C19 B 124.74(7) . .
C21 C20 C19 121.53(8) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C22 C21 C20 119.91(8) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 119.85(7) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 120.23(7) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.71(7) . .
C23 C24 P1 124.84(6) . .
C19 C24 P1 114.45(5) . .
C26 C25 C30 118.96(7) . .
C26 C25 P1 120.13(6) . .
C30 C25 P1 120.81(6) . .
C25 C26 C27 120.54(8) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 120.06(8) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C30 C29 C28 120.13(8) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C27 C28 C29 119.83(8) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C29 C30 C25 120.48(8) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
C36 C31 C32 118.73(7) . .
C36 C31 P1 120.59(6) . .
C32 C31 P1 120.20(6) . .
C42 C37 C38 116.65(7) . .
C42 C37 B 123.18(7) . .
C38 C37 B 120.11(7) . .
C35 C36 C31 120.53(8) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C39 C38 C37 120.79(7) . .
C39 C38 C43 115.71(7) . .
C37 C38 C43 123.50(7) . .
C34 C35 C36 120.37(8) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C40 C39 C38 122.07(7) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C33 C34 C35 119.61(8) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C39 C40 C41 117.67(7) . .
C39 C40 C44 120.85(8) . .
C41 C40 C44 121.45(8) . .
C34 C33 C32 120.36(8) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C40 C41 C42 122.41(7) . .
C40 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C33 C32 C31 120.39(8) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C41 C42 C37 120.38(7) . .
C41 C42 C45 115.05(7) . .
C37 C42 C45 124.55(7) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44A 109.5 . .
C40 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O C46 C47 119.71(7) . .
O C46 Ni 65.46(4) . .
C47 C46 Ni 115.63(5) . .
O C46 H46 118.0(8) . .
C47 C46 H46 115.5(8) . .
Ni C46 H46 112.3(8) . .
C48 C47 C52 118.64(8) . .
C48 C47 C46 120.33(7) . .
C52 C47 C46 120.96(8) . .
C51 C52 C47 120.45(9) . .
C51 C52 H52 119.8 . .
C47 C52 H52 119.8 . .
C50 C51 C52 120.38(9) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
C48 C49 C50 120.27(9) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C49 C48 C47 120.70(8) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C51 C50 C49 119.55(9) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C4S C1S C3S 78.9(5) 3_565 3_565
C4S C1S C5S 72.7(5) 3_565 3_565
C3S C1S C5S 151.1(4) 3_565 3_565
C4S C1S C7S 4.4(9) 3_565 .
C3S C1S C7S 74.6(5) 3_565 .
C5S C1S C7S 76.9(5) 3_565 .
C4S C1S C2S 117.3(6) 3_565 .
C3S C1S C2S 163.5(5) 3_565 .
C5S C1S C2S 44.6(4) 3_565 .
C7S C1S C2S 121.5(6) . .
C4S C1S C6S 124.6(6) 3_565 .
C3S C1S C6S 45.7(4) 3_565 .
C5S C1S C6S 162.6(4) 3_565 .
C7S C1S C6S 120.3(6) . .
C2S C1S C6S 118.2(5) . .
C4S C1S C2S 136.0(6) 3_565 3_565
C3S C1S C2S 57.1(4) 3_565 3_565
C5S C1S C2S 150.9(4) 3_565 3_565
C7S C1S C2S 131.7(6) . 3_565
C2S C1S C2S 106.6(5) . 3_565
C6S C1S C2S 11.7(6) . 3_565
C4S C1S C6S 127.8(6) 3_565 3_565
C3S C1S C6S 152.6(4) 3_565 3_565
C5S C1S C6S 55.2(4) 3_565 3_565
C7S C1S C6S 132.0(6) . 3_565
C2S C1S C6S 10.8(7) . 3_565
C6S C1S C6S 107.5(5) . 3_565
C2S C1S C6S 95.9(4) 3_565 3_565
C4S C1S C1S 175.1(5) 3_565 3_565
C3S C1S C1S 104.9(3) 3_565 3_565
C5S C1S C1S 103.2(3) 3_565 3_565
C7S C1S C1S 176.2(4) . 3_565
C2S C1S C1S 58.7(4) . 3_565
C6S C1S C1S 59.5(4) . 3_565
C2S C1S C1S 47.9(3) 3_565 3_565
C6S C1S C1S 48.1(4) 3_565 3_565
C6S C2S C5S 167(4) 3_565 3_565
C6S C2S C3S 10(3) 3_565 .
C5S C2S C3S 177.1(11) 3_565 .
C6S C2S C1S 124(4) 3_565 .
C5S C2S C1S 61.5(5) 3_565 .
C3S C2S C1S 120.4(8) . .
C6S C2S C1S 51(3) 3_565 3_565
C5S C2S C1S 134.6(9) 3_565 3_565
C3S C2S C1S 47.1(3) . 3_565
C1S C2S C1S 73.4(5) . 3_565
C6S C3S C1S 76.9(6) 3_565 3_565
C6S C3S C2S 3.6(9) 3_565 .
C1S C3S C2S 75.8(5) 3_565 .
C6S C3S C4S 126.6(8) 3_565 .
C1S C3S C4S 49.7(5) 3_565 .
C2S C3S C4S 125.5(7) . .
C6S C3S C7S 133.8(8) 3_565 3_565
C1S C3S C7S 57.0(5) 3_565 3_565
C2S C3S C7S 132.7(7) . 3_565
C4S C3S C7S 7.3(9) . 3_565
C7S C4S C1S 149(6) 3_565 3_565
C7S C4S C5S 153(5) 3_565 .
C1S C4S C5S 56.5(6) 3_565 .
C7S C4S C3S 98(6) 3_565 .
C1S C4S C3S 51.4(4) 3_565 .
C5S C4S C3S 107.7(8) . .
C2S C5S C1S 73.9(7) 3_565 3_565
C2S C5S C6S 3.4(10) 3_565 .
C1S C5S C6S 75.5(5) 3_565 .
C2S C5S C4S 124.7(8) 3_565 .
C1S C5S C4S 50.9(5) 3_565 .
C6S C5S C4S 126.3(7) . .
C2S C5S C7S 127.8(8) 3_565 3_565
C1S C5S C7S 53.9(4) 3_565 3_565
C6S C5S C7S 129.3(6) . 3_565
C4S C5S C7S 3.2(7) . 3_565
C2S C6S C3S 166(3) 3_565 3_565
C2S C6S C5S 9(3) 3_565 .
C3S C6S C5S 175.7(9) 3_565 .
C2S C6S C1S 117(3) 3_565 .
C3S C6S C1S 57.4(5) 3_565 .
C5S C6S C1S 121.8(7) . .
C2S C6S C1S 45(3) 3_565 3_565
C3S C6S C1S 129.4(8) 3_565 3_565
C5S C6S C1S 49.4(3) . 3_565
C1S C6S C1S 72.5(5) . 3_565
C4S C7S C1S 27(5) 3_565 .
C4S C7S C3S 75(6) 3_565 3_565
C1S C7S C3S 48.4(4) . 3_565
C4S C7S C5S 24(5) 3_565 3_565
C1S C7S C5S 49.2(4) . 3_565
C3S C7S C5S 97.5(7) 3_565 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni O 1.8752(6) .
Ni C46 1.9906(8) .
Ni P1 2.1375(2) .
Ni P2 2.2197(2) .
P1 C24 1.8186(8) .
P1 C31 1.8229(7) .
P1 C25 1.8302(8) .
P2 C13 1.8248(7) .
P2 C7 1.8251(7) .
P2 C1 1.8339(8) .
O C46 1.3141(10) .
B C37 1.5764(11) .
B C19 1.5864(11) .
B C18 1.5882(11) .
C1 C2 1.3988(11) .
C1 C6 1.3994(11) .
C2 C3 1.3931(11) .
C2 H2 0.9500 .
C3 C4 1.3892(13) .
C3 H3 0.9500 .
C4 C5 1.3862(14) .
C4 H4 0.9500 .
C5 C6 1.3906(12) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.3959(11) .
C7 C12 1.3980(10) .
C8 C9 1.3948(12) .
C8 H8 0.9500 .
C9 C10 1.3871(14) .
C9 H9 0.9500 .
C10 C11 1.3852(15) .
C10 H10 0.9500 .
C11 C12 1.3887(12) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.3977(11) .
C13 C18 1.4044(10) .
C14 C15 1.3884(11) .
C14 H14 0.9500 .
C15 C16 1.3885(13) .
C15 H15 0.9500 .
C16 C17 1.3895(12) .
C16 H16 0.9500 .
C17 C18 1.4037(10) .
C17 H17 0.9500 .
C19 C20 1.4043(11) .
C19 C24 1.4051(10) .
C20 C21 1.3887(12) .
C20 H20 0.9500 .
C21 C22 1.3879(13) .
C21 H21 0.9500 .
C22 C23 1.3906(12) .
C22 H22 0.9500 .
C23 C24 1.3974(10) .
C23 H23 0.9500 .
C25 C26 1.3912(11) .
C25 C30 1.3996(11) .
C26 C27 1.3933(11) .
C26 H26 0.9500 .
C27 C28 1.3871(14) .
C27 H27 0.9500 .
C29 C30 1.3869(12) .
C29 C28 1.3910(14) .
C29 H29 0.9500 .
C28 H28 0.9500 .
C30 H30 0.9500 .
C31 C36 1.3948(10) .
C31 C32 1.3987(11) .
C37 C42 1.4260(10) .
C37 C38 1.4271(10) .
C36 C35 1.3889(11) .
C36 H36 0.9500 .
C38 C39 1.3910(11) .
C38 C43 1.5079(11) .
C35 C34 1.3860(13) .
C35 H35 0.9500 .
C39 C40 1.3875(12) .
C39 H39 0.9500 .
C34 C33 1.3851(13) .
C34 H34 0.9500 .
C40 C41 1.3886(12) .
C40 C44 1.5041(12) .
C33 C32 1.3907(11) .
C33 H33 0.9500 .
C41 C42 1.3928(11) .
C41 H41 0.9500 .
C32 H32 0.9500 .
C42 C45 1.5095(11) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.4750(12) .
C46 H46 0.982(14) .
C47 C48 1.3988(12) .
C47 C52 1.3996(11) .
C52 C51 1.3890(14) .
C52 H52 0.9500 .
C51 C50 1.3883(16) .
C51 H51 0.9500 .
C49 C48 1.3852(13) .
C49 C50 1.3912(15) .
C49 H49 0.9500 .
C48 H48 0.9500 .
C50 H50 0.9500 .
C1S C4S 1.176(13) 3_565
C1S C3S 1.204(3) 3_565
C1S C5S 1.265(4) 3_565
C1S C7S 1.350(12) .
C1S C2S 1.382(10) .
C1S C6S 1.393(10) .
C1S C2S 1.593(10) 3_565
C1S C6S 1.613(9) 3_565
C1S C1S 1.786(5) 3_565
C2S C6S 0.364(15) 3_565
C2S C5S 1.010(9) 3_565
C2S C3S 1.381(8) .
C2S C1S 1.593(10) 3_565
C3S C6S 1.024(9) 3_565
C3S C1S 1.204(3) 3_565
C3S C4S 1.513(11) .
C3S C7S 1.552(11) 3_565
C4S C7S 0.20(2) 3_565
C4S C1S 1.176(13) 3_565
C4S C5S 1.448(13) .
C5S C2S 1.010(9) 3_565
C5S C1S 1.264(4) 3_565
C5S C6S 1.368(8) .
C5S C7S 1.626(12) 3_565
C6S C2S 0.364(15) 3_565
C6S C3S 1.024(9) 3_565
C6S C1S 1.613(9) 3_565
C7S C4S 0.20(2) 3_565
C7S C3S 1.552(11) 3_565
C7S C5S 1.626(12) 3_565
