#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127985.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_7127985
loop_
_publ_author_name
'Martín, M Trinidad'
'Marín, Mario'
'Rama, Raquel J.'
'Álvarez, Eleuterio'
'Maya, Celia'
'Molina, Francisco'
'Nicasio, M. Carmen'
_publ_section_title
;
 Zero-valent ML₂ complexes of group 10 metals supported by
 terphenyl phosphanes.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3083
_journal_page_last               3086
_journal_paper_doi               10.1039/d1cc00676b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C44 H65 Ni P, C5 H12'
_chemical_formula_sum            'C49 H77 Ni P'
_chemical_formula_weight         755.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.668(2)
_cell_angle_beta                 99.269(2)
_cell_angle_gamma                92.692(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8419(6)
_cell_length_b                   12.7335(7)
_cell_length_c                   19.0020(12)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.25
_cell_volume                     2264.1(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.106
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+1.9783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7098
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00676b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7127982--7127986.cif.'
_cod_database_code               7127985
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_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 0.79716(3) 0.10661(3) 0.28278(2) 0.02486(12) Uani 1 1 d . . . . .
P1 P 0.65027(7) -0.00976(5) 0.30249(4) 0.02362(16) Uani 1 1 d . . . . .
C1 C 0.4927(2) -0.00207(19) 0.23849(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.5017(3) 0.09544(19) 0.21703(14) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.3926(3) 0.1204(2) 0.17002(16) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.398864 0.187234 0.156601 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2748(3) 0.0491(2) 0.14247(18) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.200844 0.065985 0.109615 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2656(3) -0.0477(2) 0.16331(17) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.184453 -0.096664 0.144457 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3723(3) -0.0743(2) 0.21101(14) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.6300(3) 0.17468(19) 0.24403(14) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.7278(3) 0.1805(2) 0.19682(14) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.748817 0.115648 0.164492 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7941(3) 0.2835(2) 0.19798(15) 0.0264(5) Uani 1 1 d . . . . .
C10 C 0.7830(3) 0.3727(2) 0.25421(14) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.829595 0.440732 0.256244 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7036(2) 0.3666(2) 0.30974(14) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.6265(2) 0.2708(2) 0.30258(14) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.568507 0.267891 0.337609 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8665(3) 0.2907(2) 0.13313(16) 0.0348(6) Uani 1 1 d . . . . .
C14 C 0.7581(4) 0.2587(3) 0.06167(17) 0.0464(8) Uani 1 1 d . . . . .
H14A H 0.682161 0.305525 0.067013 0.070 Uiso 1 1 calc R U . . .
H14B H 0.722062 0.182411 0.052225 0.070 Uiso 1 1 calc R U . . .
H14C H 0.800968 0.267723 0.020206 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9803(4) 0.2127(3) 0.1255(2) 0.0493(8) Uani 1 1 d . . . . .
H15A H 1.022000 0.216439 0.082588 0.074 Uiso 1 1 calc R U . . .
H15B H 0.940376 0.138082 0.118708 0.074 Uiso 1 1 calc R U . . .
H15C H 1.051417 0.233640 0.170261 0.074 Uiso 1 1 calc R U . . .
C16 C 0.9311(4) 0.4065(3) 0.1418(2) 0.0530(9) Uani 1 1 d . . . . .
H16A H 0.858937 0.457124 0.144909 0.080 Uiso 1 1 calc R U . . .
H16B H 0.974458 0.407560 0.098970 0.080 Uiso 1 1 calc R U . . .
H16C H 1.001141 0.428773 0.186967 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7066(3) 0.4672(2) 0.37518(15) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.5991(3) 0.4536(3) 0.42303(18) 0.0423(7) Uani 1 1 d . . . . .
H18A H 0.617426 0.391172 0.443418 0.063 Uiso 1 1 calc R U . . .
H18B H 0.506358 0.440968 0.392697 0.063 Uiso 1 1 calc R U . . .
H18C H 0.604639 0.519766 0.463575 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6775(4) 0.5689(2) 0.34730(18) 0.0420(7) Uani 1 1 d . . . . .
H19A H 0.678564 0.631960 0.389593 0.063 Uiso 1 1 calc R U . . .
H19B H 0.586609 0.556525 0.315136 0.063 Uiso 1 1 calc R U . . .
H19C H 0.748789 0.582911 0.319428 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8496(3) 0.4856(3) 0.42384(16) 0.0380(7) Uani 1 1 d . . . . .
H20A H 0.867098 0.421888 0.442847 0.057 Uiso 1 1 calc R U . . .
H20B H 0.853681 0.550371 0.465335 0.057 Uiso 1 1 calc R U . . .
H20C H 0.919920 0.496446 0.394579 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3538(2) -0.18262(19) 0.22764(14) 0.0231(5) Uani 1 1 d . . . . .
C22 C 0.3830(3) -0.2751(2) 0.17776(14) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.417472 -0.267965 0.135147 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3627(3) -0.3788(2) 0.18883(14) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.3097(3) -0.38630(19) 0.25121(14) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.294918 -0.456074 0.259574 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2775(2) -0.2949(2) 0.30186(14) 0.0234(5) Uani 1 1 d . . . . .
C26 C 0.3003(3) -0.1931(2) 0.28899(14) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.278966 -0.129887 0.322787 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3952(3) -0.4786(2) 0.13153(15) 0.0329(6) Uani 1 1 d . . . . .
C28 C 0.2974(4) -0.4897(3) 0.05816(17) 0.0511(9) Uani 1 1 d . . . . .
H28A H 0.201441 -0.495801 0.065617 0.077 Uiso 1 1 calc R U . . .
H28B H 0.314276 -0.555152 0.021626 0.077 Uiso 1 1 calc R U . . .
H28C H 0.314000 -0.425362 0.040268 0.077 Uiso 1 1 calc R U . . .
C29 C 0.3769(4) -0.5846(2) 0.15436(18) 0.0448(8) Uani 1 1 d . . . . .
H29A H 0.436200 -0.578003 0.202214 0.067 Uiso 1 1 calc R U . . .
H29B H 0.402535 -0.645153 0.117022 0.067 Uiso 1 1 calc R U . . .
H29C H 0.280064 -0.598632 0.158483 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5458(4) -0.4632(3) 0.1216(2) 0.0538(9) Uani 1 1 d . . . . .
H30A H 0.558519 -0.399122 0.102873 0.081 Uiso 1 1 calc R U . . .
H30B H 0.567761 -0.527971 0.086342 0.081 Uiso 1 1 calc R U . . .
H30C H 0.607251 -0.452609 0.169355 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2158(3) -0.3042(2) 0.36962(15) 0.0305(6) Uani 1 1 d . . . . .
C32 C 0.3082(4) -0.2326(3) 0.43991(17) 0.0497(9) Uani 1 1 d . . . . .
H32A H 0.266073 -0.234477 0.482974 0.075 Uiso 1 1 calc R U . . .
H32B H 0.318137 -0.157440 0.436087 0.075 Uiso 1 1 calc R U . . .
H32C H 0.399480 -0.260330 0.445542 0.075 Uiso 1 1 calc R U . . .
C33 C 0.2049(3) -0.4208(2) 0.37685(17) 0.0375(7) Uani 1 1 d . . . . .
H33A H 0.168297 -0.422137 0.421655 0.056 Uiso 1 1 calc R U . . .
H33B H 0.296745 -0.447780 0.380013 0.056 Uiso 1 1 calc R U . . .
H33C H 0.142741 -0.467433 0.333540 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0701(3) -0.2646(3) 0.3628(2) 0.0498(8) Uani 1 1 d . . . . .
H34A H 0.010839 -0.311024 0.318291 0.075 Uiso 1 1 calc R U . . .
H34B H 0.075749 -0.189066 0.359345 0.075 Uiso 1 1 calc R U . . .
H34C H 0.030884 -0.268474 0.406424 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6876(3) -0.1518(2) 0.28848(19) 0.0395(7) Uani 1 1 d . . . . .
H35A H 0.611307 -0.193813 0.299384 0.059 Uiso 1 1 calc R U . . .
H35B H 0.773359 -0.156077 0.321510 0.059 Uiso 1 1 calc R U . . .
H35C H 0.698083 -0.181960 0.237018 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5936(3) 0.0138(3) 0.39176(16) 0.0381(7) Uani 1 1 d . . . . .
H36A H 0.559426 0.086010 0.404317 0.057 Uiso 1 1 calc R U . . .
H36B H 0.671665 0.009961 0.429941 0.057 Uiso 1 1 calc R U . . .
H36C H 0.519428 -0.042071 0.388876 0.057 Uiso 1 1 calc R U . . .
C37 C 1.0036(3) 0.1404(2) 0.29490(15) 0.0292(6) Uani 1 1 d . . . . .
H37 H 0.987411 0.118129 0.242393 0.035 Uiso 1 1 calc R U . . .
C38 C 0.9726(3) 0.0648(2) 0.33341(16) 0.0314(6) Uani 1 1 d . . . . .
H38 H 0.939712 -0.007570 0.305766 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9887(3) 0.0920(3) 0.41632(18) 0.0458(8) Uani 1 1 d . . . . .
H39A H 0.924343 0.040959 0.429430 0.055 Uiso 1 1 calc R U . . .
H39B H 0.960810 0.166444 0.434312 0.055 Uiso 1 1 calc R U . . .
C40 C 1.1354(3) 0.0869(3) 0.45702(19) 0.0472(8) Uani 1 1 d . . . . .
H40A H 1.169368 0.017028 0.433191 0.057 Uiso 1 1 calc R U . . .
H40B H 1.130450 0.086563 0.508590 0.057 Uiso 1 1 calc R U . . .
C41 C 1.2418(4) 0.1807(4) 0.4587(2) 0.0637(11) Uani 1 1 d . . . . .
H41A H 1.203915 0.249791 0.480427 0.076 Uiso 1 1 calc R U . . .
H41B H 1.326031 0.175584 0.493519 0.076 Uiso 1 1 calc R U . . .
C42 C 1.2857(4) 0.1909(4) 0.3902(3) 0.0662(12) Uani 1 1 d . . . . .
H42A H 1.271199 0.117478 0.355078 0.079 Uiso 1 1 calc R U . . .
H42B H 1.386522 0.211967 0.401921 0.079 Uiso 1 1 calc R U . . .
C43 C 1.2205(3) 0.2675(3) 0.3507(2) 0.0462(8) Uani 1 1 d . . . . .
H43A H 1.254817 0.257716 0.303467 0.055 Uiso 1 1 calc R U . . .
H43B H 1.251767 0.342878 0.380801 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0616(3) 0.2558(2) 0.33360(18) 0.0357(7) Uani 1 1 d . . . . .
H44A H 1.025846 0.279632 0.380383 0.043 Uiso 1 1 calc R U . . .
H44B H 1.029480 0.304052 0.302088 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0006(7) 0.6826(6) 0.1072(5) 0.147(3) Uani 1 1 d D U . . .
H45A H 0.950500 0.617858 0.071078 0.220 Uiso 1 1 calc R U . . .
H45B H 1.041783 0.662915 0.152011 0.220 Uiso 1 1 calc R U . . .
H45C H 1.073860 0.711606 0.085990 0.220 Uiso 1 1 calc R U . . .
C46 C 0.9092(8) 0.7618(7) 0.1248(5) 0.158(3) Uani 1 1 d D U . . .
H46A H 0.964930 0.825749 0.160308 0.189 Uiso 1 1 calc R U . . .
H46B H 0.845871 0.733000 0.152441 0.189 Uiso 1 1 calc R U . . .
C47 C 0.8224(9) 0.8039(8) 0.0704(5) 0.183(3) Uani 1 1 d D U . . .
H47A H 0.888135 0.836220 0.045669 0.219 Uiso 1 1 calc R U . . .
H47B H 0.774585 0.738240 0.032984 0.219 Uiso 1 1 calc R U . . .
C48 C 0.7258(11) 0.8741(8) 0.0796(6) 0.209(4) Uani 1 1 d D U . . .
H48A H 0.780790 0.945905 0.095841 0.251 Uiso 1 1 calc R U . . .
H48B H 0.693561 0.864130 0.124449 0.251 Uiso 1 1 calc R U . . .
C49 C 0.6061(9) 0.8947(7) 0.0374(4) 0.147(3) Uani 1 1 d D U . . .
H49A H 0.630274 0.923049 -0.002788 0.221 Uiso 1 1 calc R U . . .
H49B H 0.558212 0.948626 0.068676 0.221 Uiso 1 1 calc R U . . .
H49C H 0.545393 0.826959 0.016565 0.221 Uiso 1 1 calc R 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 0.0000 0.0000 '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
C38 Ni1 C7 170.00(11) . . ?
C38 Ni1 C37 40.71(11) . . ?
C7 Ni1 C37 134.50(10) . . ?
C38 Ni1 C8 139.67(11) . . ?
C7 Ni1 C8 40.29(10) . . ?
C37 Ni1 C8 100.10(10) . . ?
C38 Ni1 P1 99.74(8) . . ?
C7 Ni1 P1 85.64(7) . . ?
C37 Ni1 P1 139.86(8) . . ?
C8 Ni1 P1 116.44(7) . . ?
C35 P1 C36 99.98(15) . . ?
C35 P1 C1 109.23(13) . . ?
C36 P1 C1 103.45(12) . . ?
C35 P1 Ni1 119.45(11) . . ?
C36 P1 Ni1 120.65(10) . . ?
C1 P1 Ni1 102.90(8) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 P1 109.91(18) . . ?
C6 C1 P1 130.90(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 118.6(2) . . ?
C1 C2 C7 121.1(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C21 117.0(2) . . ?
C1 C6 C21 123.7(2) . . ?
C8 C7 C12 116.5(2) . . ?
C8 C7 C2 120.7(2) . . ?
C12 C7 C2 118.1(2) . . ?
C8 C7 Ni1 73.79(15) . . ?
C12 C7 Ni1 103.37(17) . . ?
C2 C7 Ni1 113.03(16) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 Ni1 65.92(14) . . ?
C9 C8 Ni1 119.11(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Ni1 C8 H8 85.5 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 C13 122.8(2) . . ?
C8 C9 C13 118.4(2) . . ?
C9 C10 C11 122.0(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C17 122.3(2) . . ?
C10 C11 C17 119.2(2) . . ?
C11 C12 C7 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C15 C13 C14 108.8(3) . . ?
C15 C13 C16 108.4(3) . . ?
C14 C13 C16 107.9(3) . . ?
C15 C13 C9 111.1(2) . . ?
C14 C13 C9 108.3(2) . . ?
C16 C13 C9 112.3(3) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.1(2) . . ?
C20 C17 C11 108.5(2) . . ?
C18 C17 C11 112.6(2) . . ?
C20 C17 C19 109.4(2) . . ?
C18 C17 C19 107.5(2) . . ?
C11 C17 C19 110.6(2) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.4(2) . . ?
C22 C21 C6 118.8(2) . . ?
C26 C21 C6 121.7(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C27 123.0(2) . . ?
C22 C23 C27 119.3(2) . . ?
C23 C24 C25 122.3(2) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C31 119.9(2) . . ?
C24 C25 C31 122.0(2) . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C29 C27 C28 108.3(3) . . ?
C29 C27 C30 107.7(3) . . ?
C28 C27 C30 110.1(3) . . ?
C29 C27 C23 112.8(2) . . ?
C28 C27 C23 108.6(2) . . ?
C30 C27 C23 109.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 108.0(2) . . ?
C33 C31 C25 112.5(2) . . ?
C32 C31 C25 109.2(2) . . ?
C33 C31 C34 108.6(2) . . ?
C32 C31 C34 109.6(3) . . ?
C25 C31 C34 108.9(2) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C44 122.4(3) . . ?
C38 C37 Ni1 68.87(15) . . ?
C44 C37 Ni1 117.04(19) . . ?
C38 C37 H37 118.8 . . ?
C44 C37 H37 118.8 . . ?
Ni1 C37 H37 84.4 . . ?
C37 C38 C39 123.5(3) . . ?
C37 C38 Ni1 70.42(15) . . ?
C39 C38 Ni1 114.4(2) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
Ni1 C38 H38 85.2 . . ?
C38 C39 C40 114.9(3) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 115.2(3) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 107.2 . . ?
C40 C41 H41A 107.2 . . ?
C42 C41 H41B 107.2 . . ?
C40 C41 H41B 107.2 . . ?
H41A C41 H41B 106.9 . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42A 107.4 . . ?
C43 C42 H42A 107.4 . . ?
C41 C42 H42B 107.4 . . ?
C43 C42 H42B 107.4 . . ?
H42A C42 H42B 107.0 . . ?
C42 C43 C44 115.9(3) . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C37 C44 C43 112.3(2) . . ?
C37 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C37 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 124.1(8) . . ?
C45 C46 H46A 106.3 . . ?
C47 C46 H46A 106.3 . . ?
C45 C46 H46B 106.3 . . ?
C47 C46 H46B 106.3 . . ?
H46A C46 H46B 106.4 . . ?
C48 C47 C46 129.7(9) . . ?
C48 C47 H47A 104.8 . . ?
C46 C47 H47A 104.8 . . ?
C48 C47 H47B 104.8 . . ?
C46 C47 H47B 104.8 . . ?
H47A C47 H47B 105.8 . . ?
C47 C48 C49 136.8(10) . . ?
C47 C48 H48A 102.9 . . ?
C49 C48 H48A 102.9 . . ?
C47 C48 H48B 102.9 . . ?
C49 C48 H48B 102.9 . . ?
H48A C48 H48B 105.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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 C38 2.000(3) . ?
Ni1 C7 2.017(2) . ?
Ni1 C37 2.021(3) . ?
Ni1 C8 2.121(3) . ?
Ni1 P1 2.1635(7) . ?
P1 C35 1.824(3) . ?
P1 C36 1.828(3) . ?
P1 C1 1.834(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.512(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.500(3) . ?
C7 C8 1.428(4) . ?
C7 C12 1.437(4) . ?
C8 C9 1.431(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(4) . ?
C9 C13 1.539(4) . ?
C10 C11 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(3) . ?
C11 C17 1.539(3) . ?
C12 H12 0.9500 . ?
C13 C15 1.532(4) . ?
C13 C14 1.536(4) . ?
C13 C16 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.527(4) . ?
C17 C18 1.533(4) . ?
C17 C19 1.540(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.387(4) . ?
C21 C26 1.387(4) . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C27 1.534(4) . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C31 1.537(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.530(4) . ?
C27 C28 1.531(4) . ?
C27 C30 1.533(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(4) . ?
C31 C32 1.535(4) . ?
C31 C34 1.539(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(4) . ?
C37 C44 1.504(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.505(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.538(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.542(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.469(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.484(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.537(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.396(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.457(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.338(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.390(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 P1 C1 C2 -146.91(19) . . . . ?
C36 P1 C1 C2 107.3(2) . . . . ?
Ni1 P1 C1 C2 -19.03(18) . . . . ?
C35 P1 C1 C6 34.1(3) . . . . ?
C36 P1 C1 C6 -71.7(3) . . . . ?
Ni1 P1 C1 C6 162.0(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
P1 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C7 -178.9(2) . . . . ?
P1 C1 C2 C7 2.0(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C7 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C21 -177.8(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
P1 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C21 177.3(2) . . . . ?
P1 C1 C6 C21 -3.8(4) . . . . ?
C3 C2 C7 C8 -76.9(3) . . . . ?
C1 C2 C7 C8 102.7(3) . . . . ?
C3 C2 C7 C12 78.0(3) . . . . ?
C1 C2 C7 C12 -102.4(3) . . . . ?
C3 C2 C7 Ni1 -161.2(2) . . . . ?
C1 C2 C7 Ni1 18.4(3) . . . . ?
C12 C7 C8 C9 -13.7(4) . . . . ?
C2 C7 C8 C9 141.6(2) . . . . ?
Ni1 C7 C8 C9 -110.8(2) . . . . ?
C12 C7 C8 Ni1 97.1(2) . . . . ?
C2 C7 C8 Ni1 -107.5(2) . . . . ?
C7 C8 C9 C10 12.4(4) . . . . ?
Ni1 C8 C9 C10 -65.2(3) . . . . ?
C7 C8 C9 C13 -163.6(2) . . . . ?
Ni1 C8 C9 C13 118.9(2) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C13 C9 C10 C11 173.5(2) . . . . ?
C9 C10 C11 C12 -6.0(4) . . . . ?
C9 C10 C11 C17 174.4(2) . . . . ?
C10 C11 C12 C7 4.3(4) . . . . ?
C17 C11 C12 C7 -176.1(2) . . . . ?
C8 C7 C12 C11 5.4(4) . . . . ?
C2 C7 C12 C11 -150.6(2) . . . . ?
Ni1 C7 C12 C11 83.7(2) . . . . ?
C10 C9 C13 C15 125.1(3) . . . . ?
C8 C9 C13 C15 -59.1(4) . . . . ?
C10 C9 C13 C14 -115.5(3) . . . . ?
C8 C9 C13 C14 60.2(3) . . . . ?
C10 C9 C13 C16 3.5(4) . . . . ?
C8 C9 C13 C16 179.3(3) . . . . ?
C12 C11 C17 C20 110.9(3) . . . . ?
C10 C11 C17 C20 -69.5(3) . . . . ?
C12 C11 C17 C18 -8.8(4) . . . . ?
C10 C11 C17 C18 170.9(2) . . . . ?
C12 C11 C17 C19 -129.1(3) . . . . ?
C10 C11 C17 C19 50.6(3) . . . . ?
C5 C6 C21 C22 82.0(3) . . . . ?
C1 C6 C21 C22 -95.3(3) . . . . ?
C5 C6 C21 C26 -93.9(3) . . . . ?
C1 C6 C21 C26 88.8(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C6 C21 C22 C23 -177.5(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C21 C22 C23 C27 179.4(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C27 C23 C24 C25 -178.4(2) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C23 C24 C25 C31 178.5(2) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C6 C21 C26 C25 176.9(2) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C31 C25 C26 C21 -178.9(2) . . . . ?
C24 C23 C27 C29 -5.7(4) . . . . ?
C22 C23 C27 C29 176.1(3) . . . . ?
C24 C23 C27 C28 114.4(3) . . . . ?
C22 C23 C27 C28 -63.8(3) . . . . ?
C24 C23 C27 C30 -125.5(3) . . . . ?
C22 C23 C27 C30 56.3(3) . . . . ?
C26 C25 C31 C33 -177.1(2) . . . . ?
C24 C25 C31 C33 4.1(4) . . . . ?
C26 C25 C31 C32 -57.2(3) . . . . ?
C24 C25 C31 C32 124.0(3) . . . . ?
C26 C25 C31 C34 62.5(3) . . . . ?
C24 C25 C31 C34 -116.3(3) . . . . ?
C44 C37 C38 C39 2.5(4) . . . . ?
Ni1 C37 C38 C39 -106.9(3) . . . . ?
C44 C37 C38 Ni1 109.4(2) . . . . ?
C37 C38 C39 C40 -83.8(4) . . . . ?
Ni1 C38 C39 C40 -165.7(2) . . . . ?
C38 C39 C40 C41 73.0(4) . . . . ?
C39 C40 C41 C42 -67.2(5) . . . . ?
C40 C41 C42 C43 98.0(5) . . . . ?
C41 C42 C43 C44 -51.9(5) . . . . ?
C38 C37 C44 C43 89.7(3) . . . . ?
Ni1 C37 C44 C43 170.7(2) . . . . ?
C42 C43 C44 C37 -51.9(4) . . . . ?
C45 C46 C47 C48 175.6(12) . . . . ?
C46 C47 C48 C49 -152.2(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352584
