#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106735.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_7106735
loop_
_publ_author_name
'Robert Beck'
'Samuel A. Johnson'
_publ_section_title
;
 Mechanistic Implications of an Asymmetric Intermediate in Catalytic C - C
 Coupling by a Dinuclear Nickel Complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              9233
_journal_paper_doi               10.1039/c1cc12657a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H58 Ni2 P2'
_chemical_formula_sum            'C42 H58 Ni2 P2'
_chemical_formula_weight         742.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-01-05T13:59:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.710(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1261(14)
_cell_length_b                   24.900(4)
_cell_length_c                   17.1650(17)
_cell_measurement_reflns_used    6462
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.165
_cell_measurement_theta_min      2.49004
_cell_volume                     3832.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42451
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2002'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+3.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                6373
_reflns_number_total             8665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12657a.txt
_cod_data_source_block           sad
_cod_original_cell_volume        3832.7(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_assembly
_atom_site_disorder_group
Ni1 Ni 0.26037(4) 0.353765(16) 0.78390(2) 0.02266(11) Uani 1 1 d . A .
Ni2 Ni 0.26981(4) 0.444497(16) 0.75078(2) 0.02310(11) Uani 1 1 d . A .
P1 P 0.33958(9) 0.27194(3) 0.81104(5) 0.02420(19) Uani 1 1 d . . .
P2 P 0.31943(11) 0.52730(4) 0.79011(6) 0.0338(2) Uani 1 1 d . . .
C1 C 0.3178(3) 0.38078(12) 0.68856(18) 0.0223(7) Uani 1 1 d . . .
C2 C 0.4529(4) 0.40964(12) 0.6896(2) 0.0263(7) Uani 1 1 d . A .
H2 H 0.5105 0.419 0.7382 0.032 Uiso 1 1 calc R . .
C3 C 0.5021(4) 0.42442(13) 0.6200(2) 0.0322(8) Uani 1 1 d . . .
H3 H 0.5919 0.4427 0.6231 0.039 Uiso 1 1 calc R A .
C4 C 0.4188(4) 0.41213(14) 0.5477(2) 0.0341(8) Uani 1 1 d . A .
H4 H 0.451 0.422 0.5014 0.041 Uiso 1 1 calc R . .
C5 C 0.2846(4) 0.38454(13) 0.54412(19) 0.0291(8) Uani 1 1 d . . .
H5 H 0.2278 0.3763 0.4948 0.035 Uiso 1 1 calc R A .
C6 C 0.2338(3) 0.36911(12) 0.61137(18) 0.0227(7) Uani 1 1 d . A .
C7 C 0.0954(3) 0.33622(12) 0.60438(18) 0.0234(7) Uani 1 1 d . . .
C8 C 0.0942(4) 0.28399(13) 0.57446(19) 0.0302(8) Uani 1 1 d . A .
H8 H 0.1776 0.2713 0.5563 0.036 Uiso 1 1 calc R . .
C9 C -0.0283(4) 0.25080(14) 0.5713(2) 0.0355(8) Uani 1 1 d . . .
H9 H -0.0273 0.2163 0.5507 0.043 Uiso 1 1 calc R A .
C10 C -0.1517(4) 0.26895(15) 0.5988(2) 0.0363(9) Uani 1 1 d . A .
H10 H -0.2316 0.246 0.5999 0.044 Uiso 1 1 calc R . .
C11 C -0.1565(4) 0.32125(14) 0.6246(2) 0.0322(8) Uani 1 1 d . . .
H11 H -0.2415 0.3337 0.6414 0.039 Uiso 1 1 calc R A .
C12 C -0.0358(4) 0.35574(13) 0.62583(18) 0.0254(7) Uani 1 1 d . A .
C13 C -0.0629(3) 0.41452(13) 0.63535(19) 0.0257(7) Uani 1 1 d . . .
C14 C -0.0998(4) 0.44376(14) 0.5650(2) 0.0324(8) Uani 1 1 d . A .
H14 H -0.0904 0.4275 0.5174 0.039 Uiso 1 1 calc R . .
C15 C -0.1497(4) 0.49600(14) 0.5643(2) 0.0356(8) Uani 1 1 d . . .
H15 H -0.1707 0.5151 0.517 0.043 Uiso 1 1 calc R A .
C16 C -0.1682(4) 0.51961(14) 0.6340(2) 0.0351(8) Uani 1 1 d . A .
H16 H -0.207 0.5542 0.6338 0.042 Uiso 1 1 calc R . .
C17 C -0.1291(4) 0.49206(13) 0.7044(2) 0.0307(8) Uani 1 1 d . . .
H17 H -0.1406 0.5087 0.7514 0.037 Uiso 1 1 calc R A .
C18 C -0.0725(3) 0.43983(13) 0.70704(19) 0.0249(7) Uani 1 1 d . A .
C19 C -0.0187(4) 0.41349(12) 0.78542(19) 0.0246(7) Uani 1 1 d . . .
C20 C -0.1163(4) 0.39420(14) 0.8310(2) 0.0333(8) Uani 1 1 d . A .
H20 H -0.2183 0.3954 0.8111 0.04 Uiso 1 1 calc R . .
C21 C -0.0653(4) 0.37290(15) 0.9063(2) 0.0360(8) Uani 1 1 d . . .
H21 H -0.1328 0.3599 0.9363 0.043 Uiso 1 1 calc R A .
C22 C 0.0838(4) 0.37128(14) 0.9358(2) 0.0353(8) Uani 1 1 d . A .
H22 H 0.1181 0.3572 0.986 0.042 Uiso 1 1 calc R . .
C23 C 0.1861(4) 0.39074(13) 0.8907(2) 0.0297(8) Uani 1 1 d . . .
H23 H 0.2875 0.389 0.9118 0.036 Uiso 1 1 calc R A .
C24 C 0.1388(4) 0.41307(12) 0.81361(18) 0.0237(7) Uani 1 1 d . A .
C25 C 0.4070(4) 0.26016(14) 0.9190(2) 0.0347(8) Uani 1 1 d . . .
H25 H 0.3178 0.2595 0.9432 0.042 Uiso 1 1 calc R . .
C26 C 0.5038(5) 0.30649(16) 0.9591(2) 0.0533(12) Uani 1 1 d . . .
H26A H 0.5024 0.3065 1.0149 0.08 Uiso 1 1 calc R . .
H26B H 0.4651 0.34 0.9364 0.08 Uiso 1 1 calc R . .
H26C H 0.6044 0.302 0.9511 0.08 Uiso 1 1 calc R . .
C27 C 0.4878(5) 0.20752(16) 0.9421(2) 0.0528(11) Uani 1 1 d . . .
H27A H 0.5796 0.207 0.9224 0.079 Uiso 1 1 calc R . .
H27B H 0.4261 0.1781 0.9197 0.079 Uiso 1 1 calc R . .
H27C H 0.5088 0.2042 0.9988 0.079 Uiso 1 1 calc R . .
C28 C 0.4900(4) 0.24368(14) 0.7647(2) 0.0330(8) Uani 1 1 d . . .
H28 H 0.5118 0.2073 0.7855 0.04 Uiso 1 1 calc R . .
C29 C 0.4442(4) 0.24010(16) 0.6747(2) 0.0448(10) Uani 1 1 d . . .
H29A H 0.4244 0.2755 0.6532 0.067 Uiso 1 1 calc R . .
H29B H 0.3559 0.2185 0.6614 0.067 Uiso 1 1 calc R . .
H29C H 0.5234 0.224 0.653 0.067 Uiso 1 1 calc R . .
C30 C 0.6320(4) 0.27735(17) 0.7862(3) 0.0489(11) Uani 1 1 d . . .
H30A H 0.7058 0.2642 0.7578 0.073 Uiso 1 1 calc R . .
H30B H 0.6694 0.2748 0.8421 0.073 Uiso 1 1 calc R . .
H30C H 0.6098 0.3142 0.7721 0.073 Uiso 1 1 calc R . .
C31 C 0.1810(4) 0.22516(13) 0.7805(2) 0.0306(8) Uani 1 1 d . . .
H31 H 0.1462 0.2316 0.7237 0.037 Uiso 1 1 calc R . .
C32 C 0.0509(4) 0.24045(17) 0.8202(3) 0.0513(11) Uani 1 1 d . . .
H32A H -0.0352 0.2196 0.7979 0.077 Uiso 1 1 calc R . .
H32B H 0.0289 0.2779 0.8118 0.077 Uiso 1 1 calc R . .
H32C H 0.0769 0.2335 0.8761 0.077 Uiso 1 1 calc R . .
C33 C 0.2103(4) 0.16477(14) 0.7884(3) 0.0480(11) Uani 1 1 d . . .
H33A H 0.2215 0.1545 0.8431 0.072 Uiso 1 1 calc R . .
H33B H 0.2999 0.1562 0.7693 0.072 Uiso 1 1 calc R . .
H33C H 0.1279 0.1456 0.7578 0.072 Uiso 1 1 calc R . .
C34A C 0.4772(9) 0.5320(3) 0.8739(5) 0.047(2) Uani 0.571(10) 1 d P A 1
H34A H 0.4321 0.5308 0.9214 0.056 Uiso 0.571(10) 1 calc PR A 1
C35A C 0.5656(15) 0.5828(7) 0.8814(11) 0.059(4) Uani 0.571(10) 1 d P A 1
H35A H 0.6424 0.5811 0.9279 0.088 Uiso 0.571(10) 1 calc PR A 1
H35B H 0.5011 0.6126 0.8857 0.088 Uiso 0.571(10) 1 calc PR A 1
H35C H 0.6102 0.5873 0.8354 0.088 Uiso 0.571(10) 1 calc PR A 1
C36A C 0.576(3) 0.4833(9) 0.8796(16) 0.055(6) Uani 0.571(10) 1 d P A 1
H36A H 0.6246 0.4821 0.8346 0.083 Uiso 0.571(10) 1 calc PR A 1
H36B H 0.5167 0.4515 0.8805 0.083 Uiso 0.571(10) 1 calc PR A 1
H36C H 0.6497 0.4851 0.9274 0.083 Uiso 0.571(10) 1 calc PR A 1
C34B C 0.5337(11) 0.5218(4) 0.8310(6) 0.036(3) Uani 0.429(10) 1 d P A 2
H34B H 0.5803 0.5102 0.7869 0.043 Uiso 0.429(10) 1 calc PR A 2
C35B C 0.619(2) 0.5713(12) 0.8672(17) 0.086(7) Uani 0.429(10) 1 d P A 2
H35D H 0.5974 0.5776 0.9191 0.13 Uiso 0.429(10) 1 calc PR A 2
H35E H 0.5886 0.6019 0.8341 0.13 Uiso 0.429(10) 1 calc PR A 2
H35F H 0.7239 0.5655 0.871 0.13 Uiso 0.429(10) 1 calc PR A 2
C36B C 0.554(4) 0.4753(15) 0.893(2) 0.063(9) Uani 0.429(10) 1 d P A 2
H36D H 0.6587 0.4703 0.9137 0.094 Uiso 0.429(10) 1 calc PR A 2
H36E H 0.5136 0.4427 0.8679 0.094 Uiso 0.429(10) 1 calc PR A 2
H36F H 0.5037 0.4841 0.9356 0.094 Uiso 0.429(10) 1 calc PR A 2
C37 C 0.3375(4) 0.57814(14) 0.7149(2) 0.0382(9) Uani 1 1 d . A .
H37 H 0.3749 0.6115 0.7419 0.046 Uiso 1 1 calc R . .
C38 C 0.1866(6) 0.58941(19) 0.6626(3) 0.0742(16) Uani 1 1 d . . .
H38A H 0.1991 0.6142 0.6215 0.111 Uiso 1 1 calc R A .
H38B H 0.1206 0.6046 0.6941 0.111 Uiso 1 1 calc R . .
H38C H 0.145 0.5565 0.6391 0.111 Uiso 1 1 calc R . .
C39 C 0.4466(6) 0.56002(18) 0.6631(3) 0.0807(18) Uani 1 1 d . . .
H39A H 0.4093 0.5282 0.6346 0.121 Uiso 1 1 calc R A .
H39B H 0.5416 0.5525 0.6959 0.121 Uiso 1 1 calc R . .
H39C H 0.4578 0.588 0.6261 0.121 Uiso 1 1 calc R . .
C41A C 0.1633(9) 0.5639(3) 0.8335(4) 0.0283(17) Uani 0.571(10) 1 d P A 1
H41A H 0.0713 0.5626 0.7936 0.034 Uiso 0.571(10) 1 calc PR A 1
C42A C 0.1928(10) 0.6219(5) 0.8582(8) 0.047(3) Uani 0.571(10) 1 d P A 1
H42A H 0.1029 0.6379 0.869 0.071 Uiso 0.571(10) 1 calc PR A 1
H42B H 0.2255 0.6413 0.8162 0.071 Uiso 0.571(10) 1 calc PR A 1
H42C H 0.2688 0.6234 0.9051 0.071 Uiso 0.571(10) 1 calc PR A 1
C43A C 0.134(2) 0.5350(7) 0.9087(11) 0.099(7) Uani 0.571(10) 1 d P A 1
H43A H 0.2251 0.5332 0.947 0.149 Uiso 0.571(10) 1 calc PR A 1
H43B H 0.0983 0.4993 0.8952 0.149 Uiso 0.571(10) 1 calc PR A 1
H43C H 0.0607 0.5546 0.9306 0.149 Uiso 0.571(10) 1 calc PR A 1
C41B C 0.251(2) 0.5572(5) 0.8699(11) 0.071(5) Uani 0.429(10) 1 d P A 2
H41B H 0.3217 0.5444 0.9161 0.086 Uiso 0.429(10) 1 calc PR A 2
C42B C 0.270(2) 0.6199(7) 0.8771(12) 0.085(7) Uani 0.429(10) 1 d P A 2
H42D H 0.197 0.637 0.8373 0.128 Uiso 0.429(10) 1 calc PR A 2
H42E H 0.368 0.6296 0.8697 0.128 Uiso 0.429(10) 1 calc PR A 2
H42F H 0.2559 0.6312 0.9287 0.128 Uiso 0.429(10) 1 calc PR A 2
C43B C 0.1101(14) 0.5373(9) 0.8860(12) 0.056(7) Uani 0.429(10) 1 d P A 2
H43D H 0.0942 0.5513 0.9359 0.084 Uiso 0.429(10) 1 calc PR A 2
H43E H 0.1125 0.4988 0.8883 0.084 Uiso 0.429(10) 1 calc PR A 2
H43F H 0.0304 0.5487 0.8447 0.084 Uiso 0.429(10) 1 calc PR 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
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
C1 Ni1 C24 102.29(13) . . ?
C1 Ni1 P1 112.02(9) . . ?
C24 Ni1 P1 145.53(10) . . ?
C1 Ni1 C23 135.56(12) . . ?
C24 Ni1 C23 38.57(12) . . ?
P1 Ni1 C23 110.10(9) . . ?
C1 Ni1 Ni2 55.12(9) . . ?
C24 Ni1 Ni2 52.11(9) . . ?
P1 Ni1 Ni2 158.31(3) . . ?
C23 Ni1 Ni2 80.44(8) . . ?
C24 Ni2 C1 101.36(13) . . ?
C24 Ni2 P2 108.98(10) . . ?
C1 Ni2 P2 148.83(9) . . ?
C24 Ni2 C2 133.10(12) . . ?
C1 Ni2 C2 37.83(11) . . ?
P2 Ni2 C2 111.69(9) . . ?
C24 Ni2 Ni1 54.10(9) . . ?
C1 Ni2 Ni1 52.11(9) . . ?
P2 Ni2 Ni1 148.26(3) . . ?
C2 Ni2 Ni1 78.99(8) . . ?
C28 P1 C31 104.01(16) . . ?
C28 P1 C25 103.50(16) . . ?
C31 P1 C25 106.15(16) . . ?
C28 P1 Ni1 120.43(12) . . ?
C31 P1 Ni1 108.39(11) . . ?
C25 P1 Ni1 113.20(12) . . ?
C41B P2 C37 110.2(5) . . ?
C37 P2 C34A 110.2(3) . . ?
C37 P2 C41A 96.5(3) . . ?
C34A P2 C41A 101.1(3) . . ?
C41B P2 C34B 103.1(7) . . ?
C37 P2 C34B 94.9(3) . . ?
C41B P2 Ni2 123.4(4) . . ?
C37 P2 Ni2 118.18(12) . . ?
C34A P2 Ni2 112.8(2) . . ?
C41A P2 Ni2 115.7(2) . . ?
C34B P2 Ni2 100.4(3) . . ?
C2 C1 C6 115.3(3) . . ?
C2 C1 Ni1 122.4(2) . . ?
C6 C1 Ni1 122.1(2) . . ?
C2 C1 Ni2 82.44(19) . . ?
C6 C1 Ni2 121.4(2) . . ?
Ni1 C1 Ni2 72.77(11) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 Ni2 131.7(2) . . ?
C1 C2 Ni2 59.73(16) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
Ni2 C2 H2 80.4 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 119.9(3) . . ?
C1 C6 C7 119.0(3) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C12 C7 C6 122.7(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 C13 117.2(3) . . ?
C7 C12 C13 122.2(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 115.7(3) . . ?
C18 C13 C12 125.1(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C19 119.7(3) . . ?
C13 C18 C19 122.0(3) . . ?
C20 C19 C24 121.4(3) . . ?
C20 C19 C18 121.7(3) . . ?
C24 C19 C18 116.7(3) . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 Ni1 129.4(2) . . ?
C24 C23 Ni1 59.45(17) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
Ni1 C23 H23 82.5 . . ?
C23 C24 C19 115.4(3) . . ?
C23 C24 Ni2 124.6(2) . . ?
C19 C24 Ni2 119.9(2) . . ?
C23 C24 Ni1 81.98(19) . . ?
C19 C24 Ni1 119.8(2) . . ?
Ni2 C24 Ni1 73.78(11) . . ?
C27 C25 C26 108.7(3) . . ?
C27 C25 P1 116.7(3) . . ?
C26 C25 P1 112.5(3) . . ?
C27 C25 H25 106.1 . . ?
C26 C25 H25 106.1 . . ?
P1 C25 H25 106.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.6(3) . . ?
C29 C28 P1 111.8(2) . . ?
C30 C28 P1 110.6(3) . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
P1 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.1(3) . . ?
C32 C31 P1 110.4(2) . . ?
C33 C31 P1 118.5(3) . . ?
C32 C31 H31 105.6 . . ?
C33 C31 H31 105.6 . . ?
P1 C31 H31 105.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34A C36A 111.7(13) . . ?
C35A C34A P2 116.9(9) . . ?
C36A C34A P2 111.8(11) . . ?
C35A C34A H34A 105 . . ?
C36A C34A H34A 105 . . ?
P2 C34A H34A 105 . . ?
C35B C34B C36B 109.5(19) . . ?
C35B C34B P2 119.3(11) . . ?
C36B C34B P2 106.5(14) . . ?
C35B C34B H34B 107 . . ?
C36B C34B H34B 107 . . ?
P2 C34B H34B 107 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39 C37 C38 109.2(4) . . ?
C39 C37 P2 111.1(3) . . ?
C38 C37 P2 110.6(3) . . ?
C39 C37 H37 108.6 . . ?
C38 C37 H37 108.6 . . ?
P2 C37 H37 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42A C41A C43A 105.0(9) . . ?
C42A C41A P2 116.6(6) . . ?
C43A C41A P2 110.7(8) . . ?
C42A C41A H41A 108.1 . . ?
C43A C41A H41A 108.1 . . ?
P2 C41A H41A 108.1 . . ?
C43B C41B C42B 114.4(13) . . ?
C43B C41B P2 117.3(12) . . ?
C42B C41B P2 115.3(10) . . ?
C43B C41B H41B 102.2 . . ?
C42B C41B H41B 102.2 . . ?
P2 C41B H41B 102.2 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 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
Ni1 C1 1.930(3) . ?
Ni1 C24 1.970(3) . ?
Ni1 P1 2.1831(10) . ?
Ni1 C23 2.265(3) . ?
Ni1 Ni2 2.3352(6) . ?
Ni2 C24 1.919(3) . ?
Ni2 C1 2.006(3) . ?
Ni2 P2 2.1905(10) . ?
Ni2 C2 2.302(3) . ?
P1 C28 1.848(3) . ?
P1 C31 1.856(3) . ?
P1 C25 1.864(3) . ?
P2 C41B 1.773(11) . ?
P2 C37 1.838(4) . ?
P2 C34A 1.840(7) . ?
P2 C41A 1.952(8) . ?
P2 C34B 1.956(10) . ?
C1 C2 1.424(4) . ?
C1 C6 1.432(4) . ?
C2 C3 1.402(4) . ?
C2 H2 0.93 . ?
C3 C4 1.364(5) . ?
C3 H3 0.93 . ?
C4 C5 1.395(5) . ?
C4 H4 0.93 . ?
C5 C6 1.376(4) . ?
C5 H5 0.93 . ?
C6 C7 1.492(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.384(5) . ?
C8 H8 0.93 . ?
C9 C10 1.374(5) . ?
C9 H9 0.93 . ?
C10 C11 1.379(5) . ?
C10 H10 0.93 . ?
C11 C12 1.394(5) . ?
C11 H11 0.93 . ?
C12 C13 1.498(4) . ?
C13 C14 1.397(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.93 . ?
C15 C16 1.371(5) . ?
C15 H15 0.93 . ?
C16 C17 1.377(5) . ?
C16 H16 0.93 . ?
C17 C18 1.397(4) . ?
C17 H17 0.93 . ?
C18 C19 1.495(4) . ?
C19 C20 1.377(4) . ?
C19 C24 1.429(4) . ?
C20 C21 1.396(5) . ?
C20 H20 0.93 . ?
C21 C22 1.361(5) . ?
C21 H21 0.93 . ?
C22 C23 1.405(5) . ?
C22 H22 0.93 . ?
C23 C24 1.426(4) . ?
C23 H23 0.93 . ?
C25 C27 1.520(5) . ?
C25 C26 1.536(5) . ?
C25 H25 0.98 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.526(5) . ?
C28 C30 1.530(5) . ?
C28 H28 0.98 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 C32 1.524(5) . ?
C31 C33 1.529(5) . ?
C31 H31 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34A C35A 1.49(2) . ?
C34A C36A 1.50(2) . ?
C34A H34A 0.98 . ?
C35A H35A 0.96 . ?
C35A H35B 0.96 . ?
C35A H35C 0.96 . ?
C36A H36A 0.96 . ?
C36A H36B 0.96 . ?
C36A H36C 0.96 . ?
C34B C35B 1.52(3) . ?
C34B C36B 1.56(4) . ?
C34B H34B 0.98 . ?
C35B H35D 0.96 . ?
C35B H35E 0.96 . ?
C35B H35F 0.96 . ?
C36B H36D 0.96 . ?
C36B H36E 0.96 . ?
C36B H36F 0.96 . ?
C37 C39 1.521(5) . ?
C37 C38 1.524(6) . ?
C37 H37 0.98 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C41A C42A 1.517(13) . ?
C41A C43A 1.543(19) . ?
C41A H41A 0.98 . ?
C42A H42A 0.96 . ?
C42A H42B 0.96 . ?
C42A H42C 0.96 . ?
C43A H43A 0.96 . ?
C43A H43B 0.96 . ?
C43A H43C 0.96 . ?
C41B C43B 1.45(2) . ?
C41B C42B 1.57(2) . ?
C41B H41B 0.98 . ?
C42B H42D 0.96 . ?
C42B H42E 0.96 . ?
C42B H42F 0.96 . ?
C43B H43D 0.96 . ?
C43B H43E 0.96 . ?
C43B H43F 0.96 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350427
