#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:34:51 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131204.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_7131204
loop_
_publ_author_name
'Liu, Junyang'
'Shoshani, Manar M.'
'Sum, Kethya'
'Johnson, Samuel A.'
_publ_section_title
;
 Breaking bonds and breaking rules: inert-bond activation by
 [(ⁱPr₃P)Ni]₅H₄ and catalytic
 stereospecific norbornene dimerization.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3542
_journal_page_last               3545
_journal_paper_doi               10.1039/d2cc06681e
_journal_volume                  59
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C45  H109  Ni5  P5'
_chemical_formula_sum            'C45 H109 Ni5 P5'
_chemical_formula_weight         1098.72
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_date             2022-05-20T10:45:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.155(4)
_cell_angle_beta                 90.716(4)
_cell_angle_gamma                119.397(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4459(13)
_cell_length_b                   12.5600(14)
_cell_length_c                   20.921(2)
_cell_measurement_reflns_used    9523
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      2.65
_cell_measurement_wavelength     0.71073
_cell_volume                     2842.0(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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            231170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        36.432
_diffrn_reflns_theta_max         36.432
_diffrn_reflns_theta_min         2.748
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     562
_refine_ls_number_reflns         27636
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0162P)²+9.0937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0
_reflns_number_gt                21750
_reflns_number_total             27636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06681e2.cif
_cod_data_source_block           mo_jl1384c_0m
_cod_depositor_comments
'Adding full bibliography for 7131204--7131205.cif.'
_cod_database_code               7131204
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.727
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 0.96832(4) 0.07974(4) 0.24077(2) 0.02584(8) Uani 1 1 d . . . . .
Ni2 Ni 0.83619(3) 0.12545(4) 0.30617(2) 0.02170(7) Uani 1 1 d . . . . .
Ni3 Ni 1.06037(3) 0.24631(3) 0.32018(2) 0.02203(7) Uani 1 1 d . . . . .
Ni4 Ni 1.09525(3) 0.28431(4) 0.20507(2) 0.02560(8) Uani 1 1 d . . . . .
Ni5 Ni 0.86797(3) 0.17432(4) 0.19062(2) 0.02473(8) Uani 1 1 d . . . . .
P1 P 0.99094(8) -0.08321(8) 0.24126(4) 0.02731(15) Uani 1 1 d . . . . .
P2 P 0.68104(6) 0.09202(6) 0.36493(3) 0.01914(12) Uani 1 1 d . . . . .
P3 P 1.17284(7) 0.39211(7) 0.39121(3) 0.02160(12) Uani 1 1 d . . . . .
P4 P 1.24765(7) 0.39918(7) 0.14607(4) 0.02500(14) Uani 1 1 d . . . . .
P5 P 0.74758(7) 0.16283(7) 0.11138(4) 0.02445(14) Uani 1 1 d . . . . .
C1 C 0.9963(4) -0.1416(3) 0.1580(2) 0.0403(8) Uani 1 1 d D . . . .
H1A H 1.06686 -0.071502 0.138546 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8809(5) -0.1656(7) 0.1186(3) 0.0748(18) Uani 1 1 d D . . . .
H2A H 0.893854 -0.17407 0.072894 0.112 Uiso 1 1 calc R U . . .
H2B H 0.86536 -0.09685 0.126701 0.112 Uiso 1 1 calc R U . . .
H2C H 0.809773 -0.24118 0.130984 0.112 Uiso 1 1 calc R U . . .
C3 C 1.0230(6) -0.2474(4) 0.1504(3) 0.0760(19) Uani 1 1 d D . . . .
H3A H 0.952649 -0.321749 0.164581 0.114 Uiso 1 1 calc R U . . .
H3B H 1.097095 -0.227772 0.176576 0.114 Uiso 1 1 calc R U . . .
H3C H 1.036325 -0.26076 0.105338 0.114 Uiso 1 1 calc R U . . .
C4A C 0.8621(4) -0.2290(5) 0.2710(2) 0.0369(10) Uani 0.792(7) 1 d D . P A 1
H4A H 0.802086 -0.271218 0.233662 0.044 Uiso 0.792(7) 1 calc R U P A 1
C5A C 0.8964(10) -0.3228(7) 0.2943(4) 0.058(2) Uani 0.792(7) 1 d D . P A 1
H5A1 H 0.95024 -0.288279 0.333197 0.087 Uiso 0.792(7) 1 calc R U P A 1
H5A2 H 0.939597 -0.34241 0.260896 0.087 Uiso 0.792(7) 1 calc R U P A 1
H5A3 H 0.821105 -0.397576 0.303852 0.087 Uiso 0.792(7) 1 calc R U P A 1
C6A C 0.7929(6) -0.1989(6) 0.3215(3) 0.0579(18) Uani 0.792(7) 1 d D . P A 1
H6A1 H 0.720465 -0.274551 0.332779 0.087 Uiso 0.792(7) 1 calc R U P A 1
H6A2 H 0.7663 -0.143845 0.304687 0.087 Uiso 0.792(7) 1 calc R U P A 1
H6A3 H 0.847311 -0.158721 0.359813 0.087 Uiso 0.792(7) 1 calc R U P A 1
C4B C 0.8903(15) -0.1841(16) 0.3030(10) 0.0369(10) Uani 0.208(7) 1 d D . P A 2
H4B H 0.914138 -0.134762 0.345067 0.044 Uiso 0.208(7) 1 calc R U P A 2
C5B C 0.905(4) -0.297(3) 0.3107(19) 0.058(2) Uani 0.208(7) 1 d D . P A 2
H5B1 H 0.832829 -0.358728 0.331516 0.087 Uiso 0.208(7) 1 calc R U P A 2
H5B2 H 0.979671 -0.273255 0.337186 0.087 Uiso 0.208(7) 1 calc R U P A 2
H5B3 H 0.911276 -0.330386 0.268492 0.087 Uiso 0.208(7) 1 calc R U P A 2
C6B C 0.7585(17) -0.217(2) 0.2849(13) 0.0579(18) Uani 0.208(7) 1 d D . P A 2
H6B1 H 0.733943 -0.262921 0.24295 0.087 Uiso 0.208(7) 1 calc R U P A 2
H6B2 H 0.75315 -0.142119 0.283025 0.087 Uiso 0.208(7) 1 calc R U P A 2
H6B3 H 0.703419 -0.267802 0.317165 0.087 Uiso 0.208(7) 1 calc R U P A 2
C7 C 1.1360(4) -0.0565(4) 0.2820(2) 0.0445(9) Uani 1 1 d . . . . .
H7 H 1.13776 -0.135376 0.28072 0.053 Uiso 1 1 calc R U . . .
C8 C 1.2479(4) 0.0381(5) 0.2480(3) 0.0551(12) Uani 1 1 d . . . . .
H8A H 1.239107 0.110459 0.242283 0.083 Uiso 1 1 calc R U . . .
H8B H 1.252604 0.002348 0.206027 0.083 Uiso 1 1 calc R U . . .
H8C H 1.323395 0.062093 0.273954 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1413(5) -0.0109(6) 0.3520(2) 0.0655(15) Uani 1 1 d . . . . .
H9A H 1.219164 0.005566 0.37308 0.098 Uiso 1 1 calc R U . . .
H9B H 1.071935 -0.073578 0.374017 0.098 Uiso 1 1 calc R U . . .
H9C H 1.136045 0.064562 0.353572 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6896(3) 0.0550(3) 0.44903(13) 0.0253(5) Uani 1 1 d . . . . .
H10 H 0.609454 0.034125 0.468789 0.03 Uiso 1 1 calc R U . . .
C11 C 0.7095(4) -0.0552(4) 0.45094(18) 0.0404(8) Uani 1 1 d . . . . .
H11A H 0.789455 -0.035019 0.433475 0.061 Uiso 1 1 calc R U . . .
H11B H 0.643509 -0.124857 0.42521 0.061 Uiso 1 1 calc R U . . .
H11C H 0.70815 -0.076772 0.495349 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7934(3) 0.1645(4) 0.48864(15) 0.0359(7) Uani 1 1 d . . . . .
H12A H 0.804368 0.13853 0.530416 0.054 Uiso 1 1 calc R U . . .
H12B H 0.771896 0.229502 0.494875 0.054 Uiso 1 1 calc R U . . .
H12C H 0.870391 0.195277 0.465943 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5236(3) -0.0294(3) 0.33359(14) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.494015 0.01096 0.303579 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5296(3) -0.1319(3) 0.29311(16) 0.0338(7) Uani 1 1 d . . . . .
H14A H 0.543576 -0.184047 0.321385 0.051 Uiso 1 1 calc R U . . .
H14B H 0.597499 -0.095819 0.263908 0.051 Uiso 1 1 calc R U . . .
H14C H 0.451542 -0.18137 0.268205 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4233(3) -0.0869(3) 0.38225(17) 0.0331(7) Uani 1 1 d . . . . .
H15A H 0.34427 -0.143301 0.359612 0.05 Uiso 1 1 calc R U . . .
H15B H 0.415772 -0.022197 0.40672 0.05 Uiso 1 1 calc R U . . .
H15C H 0.445493 -0.131914 0.411573 0.05 Uiso 1 1 calc R U . . .
C16 C 0.6643(3) 0.2313(3) 0.37623(16) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.741964 0.295114 0.399596 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5582(3) 0.2204(3) 0.4171(2) 0.0384(8) Uani 1 1 d . . . . .
H17A H 0.567379 0.301835 0.426427 0.058 Uiso 1 1 calc R U . . .
H17B H 0.560396 0.18503 0.457416 0.058 Uiso 1 1 calc R U . . .
H17C H 0.479232 0.167336 0.39368 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6612(4) 0.2812(4) 0.3120(2) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.585727 0.222664 0.287193 0.066 Uiso 1 1 calc R U . . .
H18B H 0.733392 0.293385 0.288356 0.066 Uiso 1 1 calc R U . . .
H18C H 0.66246 0.35954 0.319184 0.066 Uiso 1 1 calc R U . . .
C19 C 1.1460(3) 0.3526(3) 0.47600(14) 0.0295(6) Uani 1 1 d . . . . .
H19 H 1.063436 0.344303 0.484398 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1306(4) 0.2266(4) 0.4856(2) 0.0455(9) Uani 1 1 d . . . . .
H20A H 1.211674 0.231501 0.486098 0.068 Uiso 1 1 calc R U . . .
H20B H 1.078008 0.16857 0.450471 0.068 Uiso 1 1 calc R U . . .
H20C H 1.092182 0.198546 0.526446 0.068 Uiso 1 1 calc R U . . .
C21 C 1.2339(4) 0.4483(4) 0.52739(18) 0.0470(10) Uani 1 1 d . . . . .
H21A H 1.20177 0.42364 0.569791 0.071 Uiso 1 1 calc R U . . .
H21B H 1.240907 0.527855 0.520244 0.071 Uiso 1 1 calc R U . . .
H21C H 1.315493 0.454712 0.525092 0.071 Uiso 1 1 calc R U . . .
C22 C 1.3416(3) 0.4641(3) 0.37846(16) 0.0280(6) Uani 1 1 d . . . . .
H22 H 1.349908 0.479131 0.331877 0.034 Uiso 1 1 calc R U . . .
C23 C 1.3866(3) 0.3719(4) 0.3877(2) 0.0417(8) Uani 1 1 d . . . . .
H23A H 1.468966 0.403088 0.370689 0.063 Uiso 1 1 calc R U . . .
H23B H 1.329275 0.293352 0.36475 0.063 Uiso 1 1 calc R U . . .
H23C H 1.390371 0.360337 0.433412 0.063 Uiso 1 1 calc R U . . .
C24 C 1.4306(3) 0.5875(4) 0.4134(2) 0.0417(8) Uani 1 1 d . . . . .
H24A H 1.438779 0.576345 0.458856 0.063 Uiso 1 1 calc R U . . .
H24B H 1.398583 0.644317 0.409225 0.063 Uiso 1 1 calc R U . . .
H24C H 1.511608 0.621127 0.394551 0.063 Uiso 1 1 calc R U . . .
C25 C 1.1454(3) 0.5247(3) 0.38888(18) 0.0316(6) Uani 1 1 d . . . . .
H25 H 1.200016 0.58943 0.422511 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0097(4) 0.4858(4) 0.4013(2) 0.0492(10) Uani 1 1 d . . . . .
H26A H 0.996896 0.556461 0.398467 0.074 Uiso 1 1 calc R U . . .
H26B H 0.990251 0.455474 0.44414 0.074 Uiso 1 1 calc R U . . .
H26C H 0.955707 0.420834 0.36913 0.074 Uiso 1 1 calc R U . . .
C27 C 1.1762(4) 0.5770(4) 0.3233(2) 0.0426(9) Uani 1 1 d . . . . .
H27A H 1.126699 0.512429 0.289902 0.064 Uiso 1 1 calc R U . . .
H27B H 1.264079 0.607995 0.316464 0.064 Uiso 1 1 calc R U . . .
H27C H 1.157503 0.64399 0.321294 0.064 Uiso 1 1 calc R U . . .
C28 C 1.2390(3) 0.5233(3) 0.10570(17) 0.0343(7) Uani 1 1 d . . . . .
H28 H 1.31644 0.569296 0.08223 0.041 Uiso 1 1 calc R U . . .
C29 C 1.2309(5) 0.6123(4) 0.1553(2) 0.0540(11) Uani 1 1 d . . . . .
H29A H 1.231252 0.679831 0.133818 0.081 Uiso 1 1 calc R U . . .
H29B H 1.301933 0.64505 0.185976 0.081 Uiso 1 1 calc R U . . .
H29C H 1.154479 0.569366 0.178164 0.081 Uiso 1 1 calc R U . . .
C30 C 1.1294(4) 0.4730(5) 0.0574(2) 0.0558(12) Uani 1 1 d . . . . .
H30A H 1.054046 0.415985 0.077834 0.084 Uiso 1 1 calc R U . . .
H30B H 1.143623 0.429946 0.020813 0.084 Uiso 1 1 calc R U . . .
H30C H 1.120198 0.540819 0.042416 0.084 Uiso 1 1 calc R U . . .
C31 C 1.4042(3) 0.4860(4) 0.1877(2) 0.0402(8) Uani 1 1 d . . . . .
H31 H 1.391682 0.527964 0.226555 0.048 Uiso 1 1 calc R U . . .
C32 C 1.4451(4) 0.4008(5) 0.2141(2) 0.0528(11) Uani 1 1 d . . . . .
H32A H 1.467039 0.361716 0.17865 0.079 Uiso 1 1 calc R U . . .
H32B H 1.377661 0.33777 0.236946 0.079 Uiso 1 1 calc R U . . .
H32C H 1.517115 0.447905 0.243597 0.079 Uiso 1 1 calc R U . . .
C33 C 1.5093(4) 0.5886(5) 0.1546(3) 0.0731(18) Uani 1 1 d . . . . .
H33A H 1.581453 0.631464 0.18446 0.11 Uiso 1 1 calc R U . . .
H33B H 1.483502 0.646466 0.141104 0.11 Uiso 1 1 calc R U . . .
H33C H 1.530673 0.553971 0.117001 0.11 Uiso 1 1 calc R U . . .
C34 C 1.2531(4) 0.3045(4) 0.07625(18) 0.0406(8) Uani 1 1 d . . . . .
H34 H 1.175045 0.278818 0.050419 0.049 Uiso 1 1 calc R U . . .
C35 C 1.2434(6) 0.1848(4) 0.0959(3) 0.0653(15) Uani 1 1 d . . . . .
H35A H 1.226716 0.129303 0.057751 0.098 Uiso 1 1 calc R U . . .
H35B H 1.176025 0.146398 0.125266 0.098 Uiso 1 1 calc R U . . .
H35C H 1.321226 0.202026 0.117457 0.098 Uiso 1 1 calc R U . . .
C36 C 1.3565(5) 0.3672(5) 0.0293(2) 0.0560(12) Uani 1 1 d . . . . .
H36A H 1.436486 0.392123 0.050925 0.084 Uiso 1 1 calc R U . . .
H36B H 1.355767 0.43954 0.014554 0.084 Uiso 1 1 calc R U . . .
H36C H 1.343279 0.309787 -0.007587 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8117(3) 0.1679(5) 0.03158(17) 0.0496(11) Uani 1 1 d . . . . .
H37 H 0.866406 0.256644 0.024894 0.06 Uiso 1 1 calc R U . . .
C38 C 0.7211(4) 0.1146(5) -0.02721(18) 0.0614(15) Uani 1 1 d . . . . .
H38A H 0.767455 0.129789 -0.066323 0.092 Uiso 1 1 calc R U . . .
H38B H 0.669787 0.153824 -0.028252 0.092 Uiso 1 1 calc R U . . .
H38C H 0.668176 0.026136 -0.024484 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8940(4) 0.1117(6) 0.0302(2) 0.0684(17) Uani 1 1 d . . . . .
H39A H 0.845103 0.02424 0.037123 0.103 Uiso 1 1 calc R U . . .
H39B H 0.959052 0.152386 0.064184 0.103 Uiso 1 1 calc R U . . .
H39C H 0.931572 0.121679 -0.011478 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5895(3) 0.0283(3) 0.10264(15) 0.0303(6) Uani 1 1 d . . . . .
H40 H 0.550211 0.030679 0.061141 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5098(4) 0.0305(5) 0.15692(19) 0.0489(11) Uani 1 1 d . . . . .
H41A H 0.430816 -0.046129 0.15405 0.073 Uiso 1 1 calc R U . . .
H41B H 0.494966 0.099739 0.153425 0.073 Uiso 1 1 calc R U . . .
H41C H 0.552595 0.039384 0.198185 0.073 Uiso 1 1 calc R U . . .
C42 C 0.5953(4) -0.0903(4) 0.1012(2) 0.0455(9) Uani 1 1 d . . . . .
H42A H 0.640121 -0.090688 0.13998 0.068 Uiso 1 1 calc R U . . .
H42B H 0.638273 -0.095963 0.063348 0.068 Uiso 1 1 calc R U . . .
H42C H 0.511373 -0.160339 0.099421 0.068 Uiso 1 1 calc R U . . .
C43A C 0.7067(4) 0.2881(4) 0.1210(2) 0.0343(9) Uani 0.730(7) 1 d D . P B 1
H43A H 0.655033 0.270125 0.159359 0.041 Uiso 0.730(7) 1 calc R U P B 1
C44A C 0.6297(8) 0.2984(11) 0.0660(4) 0.0503(19) Uani 0.730(7) 1 d D . P B 1
H44A H 0.608441 0.361941 0.078291 0.075 Uiso 0.730(7) 1 calc R U P B 1
H44B H 0.553892 0.219667 0.057381 0.075 Uiso 0.730(7) 1 calc R U P B 1
H44C H 0.67774 0.320007 0.027421 0.075 Uiso 0.730(7) 1 calc R U P B 1
C45A C 0.8219(6) 0.4114(5) 0.1378(4) 0.0549(16) Uani 0.730(7) 1 d D . P B 1
H45A H 0.874455 0.43571 0.100816 0.082 Uiso 0.730(7) 1 calc R U P B 1
H45B H 0.867617 0.404442 0.174289 0.082 Uiso 0.730(7) 1 calc R U P B 1
H45C H 0.79775 0.473254 0.14894 0.082 Uiso 0.730(7) 1 calc R U P B 1
C43B C 0.7516(12) 0.3058(12) 0.0914(6) 0.0343(9) Uani 0.270(7) 1 d D . P B 2
H43B H 0.828705 0.353465 0.067935 0.041 Uiso 0.270(7) 1 calc R U P B 2
C44B C 0.644(2) 0.289(3) 0.0479(10) 0.0503(19) Uani 0.270(7) 1 d D . P B 2
H44D H 0.565934 0.242148 0.069181 0.075 Uiso 0.270(7) 1 calc R U P B 2
H44E H 0.64147 0.244649 0.007403 0.075 Uiso 0.270(7) 1 calc R U P B 2
H44F H 0.654289 0.369438 0.039177 0.075 Uiso 0.270(7) 1 calc R U P B 2
C45B C 0.7635(19) 0.3818(16) 0.1530(8) 0.0549(16) Uani 0.270(7) 1 d D . P B 2
H45D H 0.760832 0.455667 0.142703 0.082 Uiso 0.270(7) 1 calc R U P B 2
H45E H 0.842148 0.405346 0.175777 0.082 Uiso 0.270(7) 1 calc R U P B 2
H45F H 0.695216 0.333413 0.180293 0.082 Uiso 0.270(7) 1 calc R U P B 2
H1 H 0.929(5) 0.175(5) 0.354(3) 0.066 Uiso 1 1 d . U . . .
H2 H 1.157(5) 0.293(5) 0.274(3) 0.066 Uiso 1 1 d . U . . .
H3 H 0.993(5) 0.264(5) 0.162(3) 0.066 Uiso 1 1 d . U . . .
H4 H 0.771(5) 0.099(5) 0.242(3) 0.066 Uiso 1 1 d . U . . .
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
P1 Ni1 Ni5 146.01(3) . . ?
P1 Ni1 Ni3 123.65(3) . . ?
Ni5 Ni1 Ni3 90.21(2) . . ?
P1 Ni1 Ni2 127.24(3) . . ?
Ni5 Ni1 Ni2 63.456(17) . . ?
Ni3 Ni1 Ni2 61.219(17) . . ?
P1 Ni1 Ni4 133.39(3) . . ?
Ni5 Ni1 Ni4 61.840(18) . . ?
Ni3 Ni1 Ni4 62.119(18) . . ?
Ni2 Ni1 Ni4 97.14(2) . . ?
P2 Ni2 Ni1 158.35(3) . . ?
P2 Ni2 Ni3 135.46(3) . . ?
Ni1 Ni2 Ni3 58.813(17) . . ?
P2 Ni2 Ni5 129.63(3) . . ?
Ni1 Ni2 Ni5 57.584(16) . . ?
Ni3 Ni2 Ni5 85.637(17) . . ?
P2 Ni2 H1 98(2) . . ?
Ni1 Ni2 H1 89(2) . . ?
Ni3 Ni2 H1 39(2) . . ?
Ni5 Ni2 H1 125(2) . . ?
P2 Ni2 H4 98(2) . . ?
Ni1 Ni2 H4 79(2) . . ?
Ni3 Ni2 H4 122(2) . . ?
Ni5 Ni2 H4 37(2) . . ?
H1 Ni2 H4 161(3) . . ?
P3 Ni3 Ni1 169.42(3) . . ?
P3 Ni3 Ni2 129.68(3) . . ?
Ni1 Ni3 Ni2 59.968(16) . . ?
P3 Ni3 Ni4 118.76(3) . . ?
Ni1 Ni3 Ni4 59.949(18) . . ?
Ni2 Ni3 Ni4 95.012(18) . . ?
P3 Ni3 H1 102.5(19) . . ?
Ni1 Ni3 H1 84.8(19) . . ?
Ni2 Ni3 H1 32.8(19) . . ?
Ni4 Ni3 H1 127.7(19) . . ?
P3 Ni3 H2 92(2) . . ?
Ni1 Ni3 H2 81(2) . . ?
Ni2 Ni3 H2 132(2) . . ?
Ni4 Ni3 H2 37(2) . . ?
H1 Ni3 H2 164(3) . . ?
P4 Ni4 Ni1 145.76(3) . . ?
P4 Ni4 Ni5 134.83(3) . . ?
Ni1 Ni4 Ni5 57.926(16) . . ?
P4 Ni4 Ni3 137.84(3) . . ?
Ni1 Ni4 Ni3 57.933(16) . . ?
Ni5 Ni4 Ni3 85.687(17) . . ?
P4 Ni4 H2 105.4(19) . . ?
Ni1 Ni4 H2 77.4(19) . . ?
Ni5 Ni4 H2 119.3(19) . . ?
Ni3 Ni4 H2 33.9(19) . . ?
P4 Ni4 H3 99(2) . . ?
Ni1 Ni4 H3 89(2) . . ?
Ni5 Ni4 H3 36(2) . . ?
Ni3 Ni4 H3 120(2) . . ?
H2 Ni4 H3 153(3) . . ?
P5 Ni5 Ni1 146.14(3) . . ?
P5 Ni5 Ni4 131.17(3) . . ?
Ni1 Ni5 Ni4 60.234(18) . . ?
P5 Ni5 Ni2 134.18(3) . . ?
Ni1 Ni5 Ni2 58.961(16) . . ?
Ni4 Ni5 Ni2 93.446(18) . . ?
P5 Ni5 H3 98(2) . . ?
Ni1 Ni5 H3 89(2) . . ?
Ni4 Ni5 H3 33(2) . . ?
Ni2 Ni5 H3 125(2) . . ?
P5 Ni5 H4 101.5(19) . . ?
Ni1 Ni5 H4 78.7(19) . . ?
Ni4 Ni5 H4 127.2(19) . . ?
Ni2 Ni5 H4 34.4(19) . . ?
H3 Ni5 H4 160(3) . . ?
C7 P1 C1 104.50(19) . . ?
C7 P1 C4B 93.9(5) . . ?
C1 P1 C4B 123.2(7) . . ?
C7 P1 C4A 106.8(2) . . ?
C1 P1 C4A 99.0(2) . . ?
C7 P1 Ni1 114.52(15) . . ?
C1 P1 Ni1 111.11(12) . . ?
C4B P1 Ni1 108.6(6) . . ?
C4A P1 Ni1 118.97(15) . . ?
C10 P2 C16 101.94(14) . . ?
C10 P2 C13 104.03(13) . . ?
C16 P2 C13 103.26(14) . . ?
C10 P2 Ni2 117.15(10) . . ?
C16 P2 Ni2 111.24(10) . . ?
C13 P2 Ni2 117.28(9) . . ?
C19 P3 C25 102.81(16) . . ?
C19 P3 C22 108.62(15) . . ?
C25 P3 C22 102.26(15) . . ?
C19 P3 Ni3 115.70(11) . . ?
C25 P3 Ni3 112.55(11) . . ?
C22 P3 Ni3 113.58(11) . . ?
C34 P4 C28 101.24(18) . . ?
C34 P4 C31 109.4(2) . . ?
C28 P4 C31 101.22(17) . . ?
C34 P4 Ni4 109.40(12) . . ?
C28 P4 Ni4 117.93(11) . . ?
C31 P4 Ni4 116.33(13) . . ?
C43B P5 C37 84.6(4) . . ?
C43B P5 C40 112.5(4) . . ?
C37 P5 C40 104.19(16) . . ?
C37 P5 C43A 108.6(2) . . ?
C40 P5 C43A 99.20(19) . . ?
C43B P5 Ni5 117.3(4) . . ?
C37 P5 Ni5 114.15(14) . . ?
C40 P5 Ni5 118.31(10) . . ?
C43A P5 Ni5 111.02(16) . . ?
C3 C1 C2 112.6(4) . . ?
C3 C1 P1 117.4(4) . . ?
C2 C1 P1 109.6(3) . . ?
C3 C1 H1A 105.4 . . ?
C2 C1 H1A 105.4 . . ?
P1 C1 H1A 105.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6A C4A C5A 110.5(5) . . ?
C6A C4A P1 110.2(4) . . ?
C5A C4A P1 117.2(5) . . ?
C6A C4A H4A 106.1 . . ?
C5A C4A H4A 106.1 . . ?
P1 C4A H4A 106.1 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C6B C4B C5B 112.6(18) . . ?
C6B C4B P1 107.2(12) . . ?
C5B C4B P1 113.3(19) . . ?
C6B C4B H4B 107.8 . . ?
C5B C4B H4B 107.8 . . ?
P1 C4B H4B 107.8 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C9 C7 C8 109.9(4) . . ?
C9 C7 P1 109.6(3) . . ?
C8 C7 P1 110.2(3) . . ?
C9 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
P1 C7 H7 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.6(3) . . ?
C11 C10 P2 110.6(2) . . ?
C12 C10 P2 111.4(2) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
P2 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.0(3) . . ?
C15 C13 P2 117.5(2) . . ?
C14 C13 P2 111.4(2) . . ?
C15 C13 H13 106 . . ?
C14 C13 H13 106 . . ?
P2 C13 H13 106 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.2(3) . . ?
C18 C16 P2 110.7(2) . . ?
C17 C16 P2 116.6(2) . . ?
C18 C16 H16 105.9 . . ?
C17 C16 H16 105.9 . . ?
P2 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 111.5(3) . . ?
C20 C19 P3 112.1(2) . . ?
C21 C19 P3 117.3(3) . . ?
C20 C19 H19 104.9 . . ?
C21 C19 H19 104.9 . . ?
P3 C19 H19 104.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.2(3) . . ?
C24 C22 P3 119.8(2) . . ?
C23 C22 P3 110.4(2) . . ?
C24 C22 H22 105.1 . . ?
C23 C22 H22 105.1 . . ?
P3 C22 H22 105.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.0(3) . . ?
C27 C25 P3 109.5(3) . . ?
C26 C25 P3 110.9(3) . . ?
C27 C25 H25 109.1 . . ?
C26 C25 H25 109.1 . . ?
P3 C25 H25 109.1 . . ?
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 109.8(4) . . ?
C29 C28 P4 110.1(3) . . ?
C30 C28 P4 112.1(3) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
P4 C28 H28 108.3 . . ?
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 110.6(4) . . ?
C32 C31 P4 111.8(3) . . ?
C33 C31 P4 119.5(3) . . ?
C32 C31 H31 104.5 . . ?
C33 C31 H31 104.5 . . ?
P4 C31 H31 104.5 . . ?
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 . . ?
C35 C34 C36 111.3(4) . . ?
C35 C34 P4 112.0(3) . . ?
C36 C34 P4 117.9(3) . . ?
C35 C34 H34 104.8 . . ?
C36 C34 H34 104.8 . . ?
P4 C34 H34 104.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.6(4) . . ?
C39 C37 P5 111.6(3) . . ?
C38 C37 P5 118.1(3) . . ?
C39 C37 H37 105.9 . . ?
C38 C37 H37 105.9 . . ?
P5 C37 H37 105.9 . . ?
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 . . ?
C42 C40 C41 109.7(3) . . ?
C42 C40 P5 110.3(2) . . ?
C41 C40 P5 111.3(3) . . ?
C42 C40 H40 108.5 . . ?
C41 C40 H40 108.5 . . ?
P5 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45A C43A C44A 110.5(6) . . ?
C45A C43A P5 110.6(4) . . ?
C44A C43A P5 117.3(5) . . ?
C45A C43A H43A 105.9 . . ?
C44A C43A H43A 105.9 . . ?
P5 C43A H43A 105.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C45B C43B C44B 111.1(13) . . ?
C45B C43B P5 109.2(10) . . ?
C44B C43B P5 115.2(16) . . ?
C45B C43B H43B 106.9 . . ?
C44B C43B H43B 106.9 . . ?
P5 C43B H43B 106.9 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 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 P1 2.1990(9) . ?
Ni1 Ni5 2.3734(6) . ?
Ni1 Ni3 2.3804(6) . ?
Ni1 Ni2 2.4089(5) . ?
Ni1 Ni4 2.4313(6) . ?
Ni2 P2 2.1763(8) . ?
Ni2 Ni3 2.4387(6) . ?
Ni2 Ni5 2.5151(6) . ?
Ni2 H1 1.39(5) . ?
Ni2 H4 1.50(5) . ?
Ni3 P3 2.1571(8) . ?
Ni3 Ni4 2.4829(6) . ?
Ni3 H1 1.63(5) . ?
Ni3 H2 1.46(5) . ?
Ni4 P4 2.1842(8) . ?
Ni4 Ni5 2.4693(6) . ?
Ni4 H2 1.59(5) . ?
Ni4 H3 1.45(5) . ?
Ni5 P5 2.1710(8) . ?
Ni5 H3 1.55(5) . ?
Ni5 H4 1.59(5) . ?
P1 C7 1.854(4) . ?
P1 C1 1.868(4) . ?
P1 C4B 1.871(16) . ?
P1 C4A 1.892(4) . ?
P2 C10 1.859(3) . ?
P2 C16 1.864(3) . ?
P2 C13 1.876(3) . ?
P3 C19 1.858(3) . ?
P3 C25 1.860(3) . ?
P3 C22 1.864(3) . ?
P4 C34 1.855(4) . ?
P4 C28 1.861(3) . ?
P4 C31 1.873(4) . ?
P5 C43B 1.842(13) . ?
P5 C37 1.850(4) . ?
P5 C40 1.859(3) . ?
P5 C43A 1.878(5) . ?
C1 C3 1.520(5) . ?
C1 C2 1.533(6) . ?
C1 H1A 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4A C6A 1.517(7) . ?
C4A C5A 1.536(7) . ?
C4A H4A 1 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C4B C6B 1.518(15) . ?
C4B C5B 1.529(15) . ?
C4B H4B 1 . ?
C5B H5B1 0.98 . ?
C5B H5B2 0.98 . ?
C5B H5B3 0.98 . ?
C6B H6B1 0.98 . ?
C6B H6B2 0.98 . ?
C6B H6B3 0.98 . ?
C7 C9 1.531(7) . ?
C7 C8 1.533(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.524(5) . ?
C10 C12 1.533(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C15 1.531(4) . ?
C13 C14 1.535(4) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C18 1.520(5) . ?
C16 C17 1.535(5) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.523(5) . ?
C19 C21 1.528(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.528(5) . ?
C22 C23 1.533(5) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C27 1.525(5) . ?
C25 C26 1.541(5) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.524(6) . ?
C28 C30 1.527(6) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.518(6) . ?
C31 C33 1.522(6) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.528(6) . ?
C34 C36 1.538(5) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.502(7) . ?
C37 C38 1.539(5) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C42 1.525(5) . ?
C40 C41 1.525(5) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43A C45A 1.525(7) . ?
C43A C44A 1.538(7) . ?
C43A H43A 1 . ?
C44A H44A 0.98 . ?
C44A H44B 0.98 . ?
C44A H44C 0.98 . ?
C45A H45A 0.98 . ?
C45A H45B 0.98 . ?
C45A H45C 0.98 . ?
C43B C45B 1.522(14) . ?
C43B C44B 1.534(14) . ?
C43B H43B 1 . ?
C44B H44D 0.98 . ?
C44B H44E 0.98 . ?
C44B H44F 0.98 . ?
C45B H45D 0.98 . ?
C45B H45E 0.98 . ?
C45B H45F 0.98 . ?
