#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:56:10 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304924 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720031.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_7720031
loop_
_publ_author_name
'Liu, Junyang'
'Sum, Kethya'
'Johnson, Samuel A.'
_publ_section_title
;
 Mechanistic insight into cooperative catalysis with pentanuclear nickel
 clusters: catalytic alkene dimerization and silyl-silylene and silylyne
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3882
_journal_page_last               3895
_journal_paper_doi               10.1039/d5dt02642c
_journal_volume                  55
_journal_year                    2026
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C46  H102  Ni5 P4, C5 H12'
_chemical_formula_sum            'C51 H114 Ni5 P4'
_chemical_formula_weight         1144.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2022-04-12T10:36:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.850(3)
_cell_angle_beta                 101.576(2)
_cell_angle_gamma                103.972(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6719(8)
_cell_length_b                   13.4829(9)
_cell_length_c                   18.3772(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     2974.2(3)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(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_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10454
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+16.9641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0
_reflns_number_gt                9250
_reflns_number_total             10454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02642c2.cif
_cod_data_source_block           ks2
_cod_depositor_comments
'Adding full bibliography for 7720030--7720032.cif.'
_cod_database_code               7720031
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.935
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_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 0.10135(6) 0.49678(5) 0.71025(4) 0.01456(16) Uani 1 1 d . . . . .
Ni2 Ni 0.13184(6) 0.33617(5) 0.77378(4) 0.01361(16) Uani 1 1 d . . . . .
Ni3 Ni 0.29845(6) 0.30376(5) 0.73259(4) 0.01357(16) Uani 1 1 d . . . . .
Ni4 Ni 0.27278(6) 0.26329(5) 0.58968(4) 0.01346(16) Uani 1 1 d . . . . .
Ni5 Ni 0.15306(6) 0.35327(5) 0.64321(4) 0.01257(16) Uani 1 1 d . . . . .
P1 P 0.07395(12) 0.62827(11) 0.76657(8) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.01642(12) 0.22067(11) 0.81736(8) 0.0185(3) Uani 1 1 d . . . . .
P3 P 0.45160(12) 0.36323(12) 0.81404(8) 0.0166(3) Uani 1 1 d . . . . .
P4 P 0.39561(12) 0.20834(11) 0.54502(8) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.1168(5) 0.4145(4) 0.5499(3) 0.0174(12) Uani 1 1 d . . . . .
C2 C 0.0495(5) 0.4555(5) 0.5907(3) 0.0194(13) Uani 1 1 d . . . . .
C3 C 0.0970(5) 0.5621(5) 0.6141(3) 0.0208(13) Uani 1 1 d . . . . .
C4 C 0.2077(5) 0.5930(5) 0.5894(3) 0.0252(14) Uani 1 1 d . . . . .
H4A H 0.270759 0.606824 0.633126 0.03 Uiso 1 1 calc R U . . .
H4B H 0.212037 0.655525 0.56215 0.03 Uiso 1 1 calc R U . . .
C5 C 0.2112(5) 0.5006(4) 0.5374(3) 0.0200(13) Uani 1 1 d . . . . .
H5A H 0.199436 0.516551 0.484661 0.024 Uiso 1 1 calc R U . . .
H5B H 0.283448 0.482567 0.551456 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0979(4) 0.3086(4) 0.5287(3) 0.0163(12) Uani 1 1 d . . . . .
C7 C 0.1666(5) 0.2608(4) 0.4924(3) 0.0169(12) Uani 1 1 d . . . . .
C8 C 0.0942(5) 0.1565(5) 0.4578(3) 0.0230(13) Uani 1 1 d . . . . .
H8A H 0.138987 0.105501 0.458553 0.028 Uiso 1 1 calc R U . . .
H8B H 0.056581 0.160562 0.4057 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0103(5) 0.1288(5) 0.5071(4) 0.0275(14) Uani 1 1 d . . . . .
H9A H 0.041771 0.099259 0.552541 0.033 Uiso 1 1 calc R U . . .
H9B H -0.058606 0.079198 0.479956 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0125(5) 0.2313(4) 0.5265(3) 0.0219(13) Uani 1 1 d . . . . .
H10A H -0.072643 0.245452 0.487984 0.026 Uiso 1 1 calc R U . . .
H10B H -0.033706 0.232494 0.575449 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0510(5) 0.6232(5) 0.8638(3) 0.0246(14) Uani 1 1 d . . . . .
H11 H 0.031753 0.688052 0.877457 0.03 Uiso 1 1 calc R U . . .
C12 C 0.1532(6) 0.6164(6) 0.9199(4) 0.0366(17) Uani 1 1 d . . . . .
H12A H 0.134996 0.608158 0.969113 0.055 Uiso 1 1 calc R U . . .
H12B H 0.212305 0.679278 0.922203 0.055 Uiso 1 1 calc R U . . .
H12C H 0.178608 0.557295 0.904893 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0465(5) 0.5336(5) 0.8694(3) 0.0267(14) Uani 1 1 d . . . . .
H13A H -0.034797 0.469828 0.849298 0.04 Uiso 1 1 calc R U . . .
H13B H -0.115816 0.545209 0.840618 0.04 Uiso 1 1 calc R U . . .
H13C H -0.051414 0.528326 0.921688 0.04 Uiso 1 1 calc R U . . .
C14 C 0.1856(5) 0.7506(5) 0.7771(4) 0.0258(14) Uani 1 1 d . . . . .
H14 H 0.179312 0.793851 0.820478 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3005(5) 0.7298(5) 0.7945(4) 0.0365(17) Uani 1 1 d . . . . .
H15A H 0.311781 0.693109 0.750987 0.055 Uiso 1 1 calc R U . . .
H15B H 0.306223 0.68797 0.837057 0.055 Uiso 1 1 calc R U . . .
H15C H 0.357424 0.795063 0.806734 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1786(6) 0.8140(5) 0.7091(4) 0.0334(16) Uani 1 1 d . . . . .
H16A H 0.23969 0.876428 0.719275 0.05 Uiso 1 1 calc R U . . .
H16B H 0.10724 0.832553 0.699053 0.05 Uiso 1 1 calc R U . . .
H16C H 0.184451 0.77331 0.665575 0.05 Uiso 1 1 calc R U . . .
C17 C -0.0524(5) 0.6654(4) 0.7155(3) 0.0212(13) Uani 1 1 d . . . . .
H17 H -0.030729 0.697598 0.670628 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0894(5) 0.7464(5) 0.7569(4) 0.0286(15) Uani 1 1 d . . . . .
H18A H -0.145424 0.770919 0.722406 0.043 Uiso 1 1 calc R U . . .
H18B H -0.025058 0.804066 0.777023 0.043 Uiso 1 1 calc R U . . .
H18C H -0.121593 0.716321 0.79786 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1497(5) 0.5720(5) 0.6849(3) 0.0255(14) Uani 1 1 d . . . . .
H19A H -0.181301 0.542102 0.726151 0.038 Uiso 1 1 calc R U . . .
H19B H -0.122901 0.520876 0.659744 0.038 Uiso 1 1 calc R U . . .
H19C H -0.207034 0.593343 0.649382 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1308(5) 0.2307(5) 0.8026(4) 0.0316(15) Uani 1 1 d . . . . .
H20 H -0.134077 0.277264 0.845082 0.038 Uiso 1 1 calc R U . . .
C21 C -0.1645(6) 0.2813(6) 0.7323(4) 0.0432(19) Uani 1 1 d . . . . .
H21A H -0.17433 0.233686 0.688663 0.065 Uiso 1 1 calc R U . . .
H21B H -0.106393 0.343403 0.730227 0.065 Uiso 1 1 calc R U . . .
H21C H -0.234716 0.299702 0.732625 0.065 Uiso 1 1 calc R U . . .
C22 C -0.2207(6) 0.1299(6) 0.8025(5) 0.047(2) Uani 1 1 d . . . . .
H22A H -0.293197 0.14515 0.799303 0.071 Uiso 1 1 calc R U . . .
H22B H -0.201427 0.097453 0.84854 0.071 Uiso 1 1 calc R U . . .
H22C H -0.224351 0.083255 0.759493 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0051(6) 0.0861(5) 0.7845(4) 0.0309(15) Uani 1 1 d . . . . .
H23 H -0.054688 0.040123 0.804779 0.037 Uiso 1 1 calc R U . . .
C24 C -0.0279(7) 0.0715(5) 0.6993(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.029421 0.11657 0.67835 0.069 Uiso 1 1 calc R U . . .
H24B H -0.099257 0.088726 0.682454 0.069 Uiso 1 1 calc R U . . .
H24C H -0.03515 -0.000048 0.682682 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1124(6) 0.0547(5) 0.8109(5) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.108479 -0.010526 0.78399 0.072 Uiso 1 1 calc R U . . .
H25B H 0.123199 0.046516 0.864485 0.072 Uiso 1 1 calc R U . . .
H25C H 0.175019 0.107623 0.801378 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0610(5) 0.2189(5) 0.9209(3) 0.0267(14) Uani 1 1 d . . . . .
H26 H 0.13446 0.201145 0.929555 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0834(6) 0.3253(5) 0.9590(4) 0.0345(16) Uani 1 1 d . . . . .
H27A H 0.012853 0.344558 0.955747 0.052 Uiso 1 1 calc R U . . .
H27B H 0.132408 0.374469 0.934568 0.052 Uiso 1 1 calc R U . . .
H27C H 0.1193 0.325838 1.011559 0.052 Uiso 1 1 calc R U . . .
C28 C -0.0134(7) 0.1404(6) 0.9584(4) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.02465 0.138009 1.010068 0.074 Uiso 1 1 calc R U . . .
H28B H -0.02954 0.072642 0.931492 0.074 Uiso 1 1 calc R U . . .
H28C H -0.083189 0.159853 0.95786 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5454(5) 0.4694(5) 0.7782(4) 0.0279(14) Uani 1 1 d . . . . .
H29 H 0.583074 0.436028 0.74521 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4784(6) 0.5317(5) 0.7281(4) 0.0343(16) Uani 1 1 d . . . . .
H30A H 0.449619 0.574919 0.758955 0.051 Uiso 1 1 calc R U . . .
H30B H 0.416143 0.484778 0.693369 0.051 Uiso 1 1 calc R U . . .
H30C H 0.526786 0.57506 0.699859 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6386(6) 0.5424(6) 0.8353(5) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.680068 0.596129 0.809668 0.072 Uiso 1 1 calc R U . . .
H31B H 0.689135 0.50403 0.861423 0.072 Uiso 1 1 calc R U . . .
H31C H 0.606351 0.573789 0.871384 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4446(5) 0.4172(5) 0.9073(3) 0.0234(13) Uani 1 1 d . . . . .
H32 H 0.522419 0.447041 0.936159 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3869(6) 0.3359(6) 0.9510(4) 0.0401(18) Uani 1 1 d . . . . .
H33A H 0.372186 0.368735 0.99494 0.06 Uiso 1 1 calc R U . . .
H33B H 0.434817 0.289881 0.966939 0.06 Uiso 1 1 calc R U . . .
H33C H 0.316429 0.296315 0.919497 0.06 Uiso 1 1 calc R U . . .
C34 C 0.3844(5) 0.5036(5) 0.8974(4) 0.0329(16) Uani 1 1 d . . . . .
H34A H 0.312807 0.478738 0.862039 0.049 Uiso 1 1 calc R U . . .
H34B H 0.430364 0.562018 0.878355 0.049 Uiso 1 1 calc R U . . .
H34C H 0.371533 0.525275 0.945635 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5370(5) 0.2684(5) 0.8348(4) 0.0299(15) Uani 1 1 d . . . . .
H35 H 0.56584 0.259009 0.788887 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4649(6) 0.1634(5) 0.8443(4) 0.0393(18) Uani 1 1 d . . . . .
H36A H 0.503246 0.110529 0.835712 0.059 Uiso 1 1 calc R U . . .
H36B H 0.393652 0.150045 0.8082 0.059 Uiso 1 1 calc R U . . .
H36C H 0.451459 0.162276 0.894944 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6407(6) 0.2994(7) 0.8992(5) 0.052(2) Uani 1 1 d . . . . .
H37A H 0.617831 0.311565 0.945849 0.078 Uiso 1 1 calc R U . . .
H37B H 0.691204 0.362189 0.888787 0.078 Uiso 1 1 calc R U . . .
H37C H 0.679048 0.244124 0.903815 0.078 Uiso 1 1 calc R U . . .
C38 C 0.5399(5) 0.2883(5) 0.5815(3) 0.0258(14) Uani 1 1 d . . . . .
H38 H 0.555498 0.280738 0.636322 0.031 Uiso 1 1 calc R U . . .
C39 C 0.5505(6) 0.4031(5) 0.5744(4) 0.0338(16) Uani 1 1 d . . . . .
H39A H 0.620313 0.442774 0.606656 0.051 Uiso 1 1 calc R U . . .
H39B H 0.487584 0.422114 0.589422 0.051 Uiso 1 1 calc R U . . .
H39C H 0.550469 0.417883 0.522509 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6336(5) 0.2561(6) 0.5529(4) 0.0370(17) Uani 1 1 d . . . . .
H40A H 0.626298 0.266721 0.499842 0.055 Uiso 1 1 calc R U . . .
H40B H 0.62839 0.183444 0.559873 0.055 Uiso 1 1 calc R U . . .
H40C H 0.705844 0.297593 0.580858 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3751(5) 0.1921(5) 0.4411(3) 0.0238(13) Uani 1 1 d . . . . .
H41 H 0.292753 0.165872 0.422606 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4048(6) 0.2938(6) 0.4075(4) 0.0351(17) Uani 1 1 d . . . . .
H42A H 0.485766 0.316859 0.413573 0.053 Uiso 1 1 calc R U . . .
H42B H 0.378277 0.344965 0.432956 0.053 Uiso 1 1 calc R U . . .
H42C H 0.369452 0.285378 0.35436 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4251(6) 0.1139(6) 0.4065(4) 0.0395(18) Uani 1 1 d . . . . .
H43A H 0.402635 0.110001 0.352071 0.059 Uiso 1 1 calc R U . . .
H43B H 0.397976 0.046308 0.423854 0.059 Uiso 1 1 calc R U . . .
H43C H 0.506445 0.135347 0.421629 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4064(5) 0.0791(4) 0.5723(3) 0.0232(13) Uani 1 1 d . . . . .
H44 H 0.459282 0.056282 0.545878 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2927(6) 0.0037(5) 0.5492(4) 0.0367(17) Uani 1 1 d . . . . .
H45A H 0.298737 -0.064934 0.562297 0.055 Uiso 1 1 calc R U . . .
H45B H 0.265645 0.00213 0.495209 0.055 Uiso 1 1 calc R U . . .
H45C H 0.240406 0.025129 0.575103 0.055 Uiso 1 1 calc R U . . .
C46 C 0.4486(7) 0.0796(5) 0.6560(4) 0.0380(17) Uani 1 1 d . . . . .
H46A H 0.402061 0.109044 0.68259 0.057 Uiso 1 1 calc R U . . .
H46B H 0.525832 0.12086 0.670254 0.057 Uiso 1 1 calc R U . . .
H46C H 0.445106 0.009137 0.669097 0.057 Uiso 1 1 calc R U . . .
C47A C 0.3572(16) 0.1564(13) 1.1852(9) 0.063(4) Uani 0.644(14) 1 d D U P A 1
H47A H 0.375017 0.223292 1.213571 0.095 Uiso 0.644(14) 1 calc R U P A 1
H47B H 0.293716 0.110237 1.199742 0.095 Uiso 0.644(14) 1 calc R U P A 1
H47C H 0.421773 0.127125 1.195741 0.095 Uiso 0.644(14) 1 calc R U P A 1
C48A C 0.3278(19) 0.1695(19) 1.1026(10) 0.089(7) Uani 0.644(14) 1 d D U P A 1
H48A H 0.265609 0.203204 1.09552 0.107 Uiso 0.644(14) 1 calc R U P A 1
H48B H 0.392444 0.219931 1.091558 0.107 Uiso 0.644(14) 1 calc R U P A 1
C49A C 0.2968(15) 0.0859(12) 1.0436(9) 0.070(4) Uani 0.644(14) 1 d D U P A 1
H49A H 0.281259 0.118574 0.996525 0.085 Uiso 0.644(14) 1 calc R U P A 1
H49B H 0.224071 0.043241 1.049563 0.085 Uiso 0.644(14) 1 calc R U P A 1
C50A C 0.3609(14) 0.0120(11) 1.0285(9) 0.074(4) Uani 0.644(14) 1 d D U P A 1
H50A H 0.369052 -0.029014 1.072055 0.089 Uiso 0.644(14) 1 calc R U P A 1
H50B H 0.436567 0.05204 1.026188 0.089 Uiso 0.644(14) 1 calc R U P A 1
C51A C 0.316(6) -0.063(5) 0.958(3) 0.090(5) Uani 0.644(14) 1 d D U P A 1
H51A H 0.367433 -0.106962 0.955814 0.135 Uiso 0.644(14) 1 calc R U P A 1
H51B H 0.242655 -0.106263 0.959929 0.135 Uiso 0.644(14) 1 calc R U P A 1
H51C H 0.310528 -0.02478 0.913819 0.135 Uiso 0.644(14) 1 calc R U P A 1
C47B C 0.288(4) 0.161(4) 1.152(3) 0.137(19) Uani 0.356(14) 1 d D U P A 2
H47D H 0.313984 0.222694 1.187093 0.205 Uiso 0.356(14) 1 calc R U P A 2
H47E H 0.226346 0.169606 1.112634 0.205 Uiso 0.356(14) 1 calc R U P A 2
H47F H 0.261813 0.101263 1.178292 0.205 Uiso 0.356(14) 1 calc R U P A 2
C48B C 0.377(3) 0.147(3) 1.119(3) 0.103(14) Uani 0.356(14) 1 d D U P A 2
H48C H 0.404236 0.209561 1.094152 0.123 Uiso 0.356(14) 1 calc R U P A 2
H48D H 0.439601 0.141417 1.159619 0.123 Uiso 0.356(14) 1 calc R U P A 2
C49B C 0.354(3) 0.066(2) 1.0699(15) 0.083(10) Uani 0.356(14) 1 d D U P A 2
H49C H 0.324652 0.008177 1.097976 0.1 Uiso 0.356(14) 1 calc R U P A 2
H49D H 0.427664 0.059468 1.064421 0.1 Uiso 0.356(14) 1 calc R U P A 2
C50B C 0.291(3) 0.041(2) 1.0012(16) 0.074(4) Uani 0.356(14) 1 d D U P A 2
H50C H 0.308996 0.099492 0.970642 0.089 Uiso 0.356(14) 1 calc R U P A 2
H50D H 0.211686 0.029917 1.003875 0.089 Uiso 0.356(14) 1 calc R U P A 2
C51B C 0.305(11) -0.050(9) 0.964(5) 0.090(5) Uani 0.356(14) 1 d D U P A 2
H51D H 0.256984 -0.063578 0.914393 0.135 Uiso 0.356(14) 1 calc R U P A 2
H51E H 0.3832 -0.038861 0.960155 0.135 Uiso 0.356(14) 1 calc R U P A 2
H51F H 0.285758 -0.10853 0.993432 0.135 Uiso 0.356(14) 1 calc R U P A 2
H7A H 0.211(9) 0.296(8) 0.464(6) 0.108 Uiso 1 1 d . U . . .
H2A H -0.027(9) 0.425(8) 0.587(6) 0.108 Uiso 1 1 d . U . . .
H3A H 0.049(9) 0.610(8) 0.607(6) 0.108 Uiso 1 1 d . U . . .
H2 H 0.213(5) 0.285(5) 0.783(3) 0.028(17) Uiso 1 1 d . . . . .
H1 H 0.202(5) 0.256(5) 0.661(4) 0.036(19) Uiso 1 1 d . . . . .
H3 H 0.363(5) 0.288(5) 0.671(4) 0.037(19) Uiso 1 1 d . . . . .
H4 H 0.078(5) 0.426(5) 0.773(3) 0.032(18) Uiso 1 1 d . . . . .
H5 H 0.198(7) 0.415(7) 0.722(5) 0.08(3) 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 0 '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'
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
C3 Ni1 P1 92.54(17) . . ?
C3 Ni1 C2 39.9(2) . . ?
P1 Ni1 C2 124.65(16) . . ?
C3 Ni1 Ni5 85.31(17) . . ?
P1 Ni1 Ni5 174.14(6) . . ?
C2 Ni1 Ni5 55.93(15) . . ?
C3 Ni1 Ni2 143.31(17) . . ?
P1 Ni1 Ni2 124.10(5) . . ?
C2 Ni1 Ni2 107.87(16) . . ?
Ni5 Ni1 Ni2 58.04(3) . . ?
C3 Ni1 H4 165(2) . . ?
P1 Ni1 H4 94(2) . . ?
C2 Ni1 H4 127(2) . . ?
Ni5 Ni1 H4 89(2) . . ?
Ni2 Ni1 H4 33(2) . . ?
C3 Ni1 H5 112(3) . . ?
P1 Ni1 H5 139(3) . . ?
C2 Ni1 H5 93(3) . . ?
Ni5 Ni1 H5 38(3) . . ?
Ni2 Ni1 H5 39(3) . . ?
H4 Ni1 H5 71(4) . . ?
P2 Ni2 Ni5 128.97(5) . . ?
P2 Ni2 Ni3 123.20(5) . . ?
Ni5 Ni2 Ni3 58.77(3) . . ?
P2 Ni2 Ni1 129.43(5) . . ?
Ni5 Ni2 Ni1 60.53(3) . . ?
Ni3 Ni2 Ni1 103.94(3) . . ?
P2 Ni2 H2 95(3) . . ?
Ni5 Ni2 H2 88(3) . . ?
Ni3 Ni2 H2 32(3) . . ?
Ni1 Ni2 H2 135(3) . . ?
P2 Ni2 H4 101(2) . . ?
Ni5 Ni2 H4 93(2) . . ?
Ni3 Ni2 H4 135(2) . . ?
Ni1 Ni2 H4 34(2) . . ?
H2 Ni2 H4 159(4) . . ?
P2 Ni2 H5 167(3) . . ?
Ni5 Ni2 H5 39(3) . . ?
Ni3 Ni2 H5 59(3) . . ?
Ni1 Ni2 H5 45(3) . . ?
H2 Ni2 H5 90(4) . . ?
H4 Ni2 H5 77(4) . . ?
P3 Ni3 Ni5 143.64(5) . . ?
P3 Ni3 Ni2 112.97(5) . . ?
Ni5 Ni3 Ni2 60.05(3) . . ?
P3 Ni3 Ni4 128.10(5) . . ?
Ni5 Ni3 Ni4 58.72(3) . . ?
Ni2 Ni3 Ni4 115.36(3) . . ?
P3 Ni3 H2 101(2) . . ?
Ni5 Ni3 H2 85(2) . . ?
Ni2 Ni3 H2 28(2) . . ?
Ni4 Ni3 H2 131(2) . . ?
P3 Ni3 H1 168(2) . . ?
Ni5 Ni3 H1 40(2) . . ?
Ni2 Ni3 H1 79(2) . . ?
Ni4 Ni3 H1 40(2) . . ?
H2 Ni3 H1 91(3) . . ?
P3 Ni3 H3 92(2) . . ?
Ni5 Ni3 H3 92(2) . . ?
Ni2 Ni3 H3 152(2) . . ?
Ni4 Ni3 H3 37(2) . . ?
H2 Ni3 H3 162(3) . . ?
H1 Ni3 H3 76(3) . . ?
C7 Ni4 P4 97.11(16) . . ?
C7 Ni4 Ni5 85.21(16) . . ?
P4 Ni4 Ni5 170.95(5) . . ?
C7 Ni4 C6 35.41(19) . . ?
P4 Ni4 C6 132.28(13) . . ?
Ni5 Ni4 C6 49.85(12) . . ?
C7 Ni4 Ni3 141.99(16) . . ?
P4 Ni4 Ni3 120.88(5) . . ?
Ni5 Ni4 Ni3 57.48(3) . . ?
C6 Ni4 Ni3 106.77(12) . . ?
C7 Ni4 H1 109(2) . . ?
P4 Ni4 H1 145(2) . . ?
Ni5 Ni4 H1 40(2) . . ?
C6 Ni4 H1 78(2) . . ?
Ni3 Ni4 H1 37(2) . . ?
C7 Ni4 H3 170(2) . . ?
P4 Ni4 H3 88(2) . . ?
Ni5 Ni4 H3 89(2) . . ?
C6 Ni4 H3 138(2) . . ?
Ni3 Ni4 H3 35(2) . . ?
H1 Ni4 H3 70(3) . . ?
C1 Ni5 C6 40.8(2) . . ?
C1 Ni5 C2 39.3(2) . . ?
C6 Ni5 C2 70.8(2) . . ?
C1 Ni5 Ni3 145.99(17) . . ?
C6 Ni5 Ni3 128.43(15) . . ?
C2 Ni5 Ni3 157.34(15) . . ?
C1 Ni5 Ni2 148.17(16) . . ?
C6 Ni5 Ni2 150.91(16) . . ?
C2 Ni5 Ni2 108.89(15) . . ?
Ni3 Ni5 Ni2 61.18(3) . . ?
C1 Ni5 Ni4 90.68(16) . . ?
C6 Ni5 Ni4 65.51(15) . . ?
C2 Ni5 Ni4 129.97(15) . . ?
Ni3 Ni5 Ni4 63.80(3) . . ?
Ni2 Ni5 Ni4 121.13(3) . . ?
C1 Ni5 Ni1 88.93(16) . . ?
C6 Ni5 Ni1 124.41(15) . . ?
C2 Ni5 Ni1 53.65(14) . . ?
Ni3 Ni5 Ni1 106.39(3) . . ?
Ni2 Ni5 Ni1 61.43(3) . . ?
Ni4 Ni5 Ni1 157.95(4) . . ?
C1 Ni5 H1 131(2) . . ?
C6 Ni5 H1 94(2) . . ?
C2 Ni5 H1 163(2) . . ?
Ni3 Ni5 H1 40(2) . . ?
Ni2 Ni5 H1 80(2) . . ?
Ni4 Ni5 H1 43(2) . . ?
Ni1 Ni5 H1 140(2) . . ?
C1 Ni5 H5 125(3) . . ?
C6 Ni5 H5 166(3) . . ?
C2 Ni5 H5 98(3) . . ?
Ni3 Ni5 H5 61(3) . . ?
Ni2 Ni5 H5 40(3) . . ?
Ni4 Ni5 H5 120(3) . . ?
Ni1 Ni5 H5 46(3) . . ?
H1 Ni5 H5 99(4) . . ?
C11 P1 C14 100.4(3) . . ?
C11 P1 C17 102.4(3) . . ?
C14 P1 C17 102.8(3) . . ?
C11 P1 Ni1 120.3(2) . . ?
C14 P1 Ni1 116.8(2) . . ?
C17 P1 Ni1 111.83(19) . . ?
C23 P2 C20 104.6(3) . . ?
C23 P2 C26 101.7(3) . . ?
C20 P2 C26 104.4(3) . . ?
C23 P2 Ni2 115.4(2) . . ?
C20 P2 Ni2 117.3(2) . . ?
C26 P2 Ni2 111.8(2) . . ?
C29 P3 C32 104.3(3) . . ?
C29 P3 C35 103.2(3) . . ?
C32 P3 C35 104.9(3) . . ?
C29 P3 Ni3 110.7(2) . . ?
C32 P3 Ni3 118.68(19) . . ?
C35 P3 Ni3 113.6(2) . . ?
C44 P4 C38 102.3(3) . . ?
C44 P4 C41 102.3(3) . . ?
C38 P4 C41 107.0(3) . . ?
C44 P4 Ni4 113.5(2) . . ?
C38 P4 Ni4 112.7(2) . . ?
C41 P4 Ni4 117.4(2) . . ?
C6 C1 C2 123.7(5) . . ?
C6 C1 C5 127.0(5) . . ?
C2 C1 C5 109.3(5) . . ?
C6 C1 Ni5 75.3(3) . . ?
C2 C1 Ni5 81.3(3) . . ?
C5 C1 Ni5 113.0(4) . . ?
C3 C2 C1 111.6(5) . . ?
C3 C2 Ni1 63.4(3) . . ?
C1 C2 Ni1 121.9(4) . . ?
C3 C2 Ni5 113.7(4) . . ?
C1 C2 Ni5 59.4(3) . . ?
Ni1 C2 Ni5 70.42(17) . . ?
C3 C2 H2A 121(7) . . ?
C1 C2 H2A 123(7) . . ?
Ni1 C2 H2A 100(7) . . ?
Ni5 C2 H2A 111(7) . . ?
C2 C3 C4 107.3(5) . . ?
C2 C3 Ni1 76.7(3) . . ?
C4 C3 Ni1 115.8(4) . . ?
C2 C3 H3A 119(6) . . ?
C4 C3 H3A 117(6) . . ?
Ni1 C3 H3A 114(6) . . ?
C3 C4 C5 106.1(5) . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C1 C5 C4 104.0(5) . . ?
C1 C5 H5A 111 . . ?
C4 C5 H5A 111 . . ?
C1 C5 H5B 111 . . ?
C4 C5 H5B 111 . . ?
H5A C5 H5B 109 . . ?
C1 C6 C7 126.9(5) . . ?
C1 C6 C10 122.9(5) . . ?
C7 C6 C10 109.1(5) . . ?
C1 C6 Ni5 63.9(3) . . ?
C7 C6 Ni5 117.9(4) . . ?
C10 C6 Ni5 101.6(4) . . ?
C1 C6 Ni4 104.8(3) . . ?
C7 C6 Ni4 53.3(3) . . ?
C10 C6 Ni4 118.1(4) . . ?
Ni5 C6 Ni4 64.64(14) . . ?
C6 C7 C8 106.7(5) . . ?
C6 C7 Ni4 91.2(3) . . ?
C8 C7 Ni4 116.8(4) . . ?
C6 C7 H7A 121(7) . . ?
C8 C7 H7A 116(7) . . ?
Ni4 C7 H7A 103(7) . . ?
C7 C8 C9 103.7(5) . . ?
C7 C8 H8A 111 . . ?
C9 C8 H8A 111 . . ?
C7 C8 H8B 111 . . ?
C9 C8 H8B 111 . . ?
H8A C8 H8B 109 . . ?
C8 C9 C10 103.4(5) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C6 C10 C9 103.6(5) . . ?
C6 C10 H10A 111 . . ?
C9 C10 H10A 111 . . ?
C6 C10 H10B 111 . . ?
C9 C10 H10B 111 . . ?
H10A C10 H10B 109 . . ?
C12 C11 C13 109.3(5) . . ?
C12 C11 P1 112.8(4) . . ?
C13 C11 P1 111.3(4) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
P1 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 108.0(5) . . ?
C15 C14 P1 110.9(4) . . ?
C16 C14 P1 114.8(4) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
P1 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.5(5) . . ?
C18 C17 P1 115.7(4) . . ?
C19 C17 P1 112.3(4) . . ?
C18 C17 H17 105.5 . . ?
C19 C17 H17 105.5 . . ?
P1 C17 H17 105.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 108.5(6) . . ?
C21 C20 P2 112.2(5) . . ?
C22 C20 P2 116.5(5) . . ?
C21 C20 H20 106.3 . . ?
C22 C20 H20 106.3 . . ?
P2 C20 H20 106.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.6(6) . . ?
C25 C23 P2 112.2(5) . . ?
C24 C23 P2 110.2(5) . . ?
C25 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
P2 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.8(6) . . ?
C27 C26 P2 110.5(4) . . ?
C28 C26 P2 116.9(5) . . ?
C27 C26 H26 105.9 . . ?
C28 C26 H26 105.9 . . ?
P2 C26 H26 105.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 109.5(6) . . ?
C31 C29 P3 117.5(5) . . ?
C30 C29 P3 111.0(4) . . ?
C31 C29 H29 106.1 . . ?
C30 C29 H29 106.1 . . ?
P3 C29 H29 106.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.2(5) . . ?
C33 C32 P3 112.0(4) . . ?
C34 C32 P3 109.6(4) . . ?
C33 C32 H32 108.3 . . ?
C34 C32 H32 108.3 . . ?
P3 C32 H32 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 110.5(6) . . ?
C36 C35 P3 111.2(4) . . ?
C37 C35 P3 117.3(5) . . ?
C36 C35 H35 105.6 . . ?
C37 C35 H35 105.6 . . ?
P3 C35 H35 105.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 109.9(5) . . ?
C39 C38 P4 112.9(4) . . ?
C40 C38 P4 116.9(5) . . ?
C39 C38 H38 105.4 . . ?
C40 C38 H38 105.4 . . ?
P4 C38 H38 105.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 110.0(5) . . ?
C42 C41 P4 112.3(4) . . ?
C43 C41 P4 118.8(4) . . ?
C42 C41 H41 104.8 . . ?
C43 C41 H41 104.8 . . ?
P4 C41 H41 104.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 109.1(6) . . ?
C45 C44 P4 109.4(4) . . ?
C46 C44 P4 111.8(4) . . ?
C45 C44 H44 108.8 . . ?
C46 C44 H44 108.8 . . ?
P4 C44 H44 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47A H47A 109.5 . . ?
C48A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C48A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C49A C48A C47A 124.6(18) . . ?
C49A C48A H48A 106.2 . . ?
C47A C48A H48A 106.2 . . ?
C49A C48A H48B 106.2 . . ?
C47A C48A H48B 106.2 . . ?
H48A C48A H48B 106.4 . . ?
C48A C49A C50A 128.3(16) . . ?
C48A C49A H49A 105.2 . . ?
C50A C49A H49A 105.2 . . ?
C48A C49A H49B 105.2 . . ?
C50A C49A H49B 105.2 . . ?
H49A C49A H49B 105.9 . . ?
C49A C50A C51A 119.0(17) . . ?
C49A C50A H50A 107.6 . . ?
C51A C50A H50A 107.6 . . ?
C49A C50A H50B 107.6 . . ?
C51A C50A H50B 107.6 . . ?
H50A C50A H50B 107 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C48B C47B H47D 109.5 . . ?
C48B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C48B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C49B C48B C47B 116(3) . . ?
C49B C48B H48C 108.3 . . ?
C47B C48B H48C 108.3 . . ?
C49B C48B H48D 108.3 . . ?
C47B C48B H48D 108.3 . . ?
H48C C48B H48D 107.4 . . ?
C48B C49B C50B 135(4) . . ?
C48B C49B H49C 103.6 . . ?
C50B C49B H49C 103.6 . . ?
C48B C49B H49D 103.6 . . ?
C50B C49B H49D 103.6 . . ?
H49C C49B H49D 105.3 . . ?
C49B C50B C51B 114(3) . . ?
C49B C50B H50C 108.7 . . ?
C51B C50B H50C 108.7 . . ?
C49B C50B H50D 108.7 . . ?
C51B C50B H50D 108.7 . . ?
H50C C50B H50D 107.6 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 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 C3 1.997(6) . ?
Ni1 P1 2.1582(16) . ?
Ni1 C2 2.175(6) . ?
Ni1 Ni5 2.5444(9) . ?
Ni1 Ni2 2.5667(10) . ?
Ni1 H4 1.56(6) . ?
Ni1 H5 1.83(9) . ?
Ni2 P2 2.1579(16) . ?
Ni2 Ni5 2.4795(9) . ?
Ni2 Ni3 2.5074(9) . ?
Ni2 H2 1.36(6) . ?
Ni2 H4 1.52(6) . ?
Ni2 H5 1.63(9) . ?
Ni3 P3 2.1575(16) . ?
Ni3 Ni5 2.4471(9) . ?
Ni3 Ni4 2.6038(9) . ?
Ni3 H2 1.54(6) . ?
Ni3 H1 1.60(6) . ?
Ni3 H3 1.55(7) . ?
Ni4 C7 2.004(6) . ?
Ni4 P4 2.1622(16) . ?
Ni4 Ni5 2.4803(9) . ?
Ni4 C6 2.498(5) . ?
Ni4 H1 1.71(6) . ?
Ni4 H3 1.66(7) . ?
Ni5 C1 1.948(5) . ?
Ni5 C6 2.098(5) . ?
Ni5 C2 2.237(6) . ?
Ni5 H1 1.60(6) . ?
Ni5 H5 1.58(9) . ?
P1 C11 1.868(6) . ?
P1 C14 1.871(6) . ?
P1 C17 1.874(6) . ?
P2 C23 1.857(6) . ?
P2 C20 1.869(7) . ?
P2 C26 1.875(6) . ?
P3 C29 1.857(6) . ?
P3 C32 1.866(6) . ?
P3 C35 1.867(6) . ?
P4 C44 1.857(6) . ?
P4 C38 1.861(7) . ?
P4 C41 1.874(6) . ?
C1 C6 1.417(8) . ?
C1 C2 1.434(8) . ?
C1 C5 1.512(8) . ?
C2 C3 1.433(8) . ?
C2 H2A 0.95(11) . ?
C3 C4 1.526(8) . ?
C3 H3A 0.98(11) . ?
C4 C5 1.560(8) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.448(7) . ?
C6 C10 1.522(8) . ?
C7 C8 1.519(8) . ?
C7 H7A 0.90(11) . ?
C8 C9 1.520(9) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.524(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.509(9) . ?
C11 C13 1.528(9) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.522(9) . ?
C14 C16 1.537(9) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.526(8) . ?
C17 C19 1.532(8) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.513(9) . ?
C20 C22 1.548(9) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C25 1.513(10) . ?
C23 C24 1.529(10) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.513(9) . ?
C26 C28 1.521(9) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C31 1.529(9) . ?
C29 C30 1.535(9) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.513(9) . ?
C32 C34 1.537(9) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.524(10) . ?
C35 C37 1.543(9) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.534(9) . ?
C38 C40 1.536(8) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.517(9) . ?
C41 C43 1.536(8) . ?
C41 H41 1 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.520(9) . ?
C44 C46 1.523(9) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47A C48A 1.52(2) . ?
C47A H47A 0.98 . ?
C47A H47B 0.98 . ?
C47A H47C 0.98 . ?
C48A C49A 1.461(18) . ?
C48A H48A 0.99 . ?
C48A H48B 0.99 . ?
C49A C50A 1.481(19) . ?
C49A H49A 0.99 . ?
C49A H49B 0.99 . ?
C50A C51A 1.54(3) . ?
C50A H50A 0.99 . ?
C50A H50B 0.99 . ?
C51A H51A 0.98 . ?
C51A H51B 0.98 . ?
C51A H51C 0.98 . ?
C47B C48B 1.44(4) . ?
C47B H47D 0.98 . ?
C47B H47E 0.98 . ?
C47B H47F 0.98 . ?
C48B C49B 1.33(3) . ?
C48B H48C 0.99 . ?
C48B H48D 0.99 . ?
C49B C50B 1.33(3) . ?
C49B H49C 0.99 . ?
C49B H49D 0.99 . ?
C50B C51B 1.45(4) . ?
C50B H50C 0.99 . ?
C50B H50D 0.99 . ?
C51B H51D 0.98 . ?
C51B H51E 0.98 . ?
C51B H51F 0.98 . ?
