#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:06:51 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566336.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_1566336
loop_
_publ_author_name
'Deziel, Anthony P.'
'Espinosa, Matthew R.'
'Pavlovic, Ljiljana'
'Charboneau, David J.'
'Hazari, Nilay'
'Hopmann, Kathrin H.'
'Mercado, Brandon Q.'
_publ_section_title
;
 Ligand and solvent effects on CO2 insertion into group 10 metal alkyl
 bonds
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2391
_journal_page_last               2404
_journal_paper_doi               10.1039/D1SC06346D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C50 H94 B2 N6 Ni2 P4'
_chemical_formula_sum            'C50 H94 B2 N6 Ni2 P4'
_chemical_formula_weight         1042.23
_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
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.985(7)
_cell_angle_beta                 111.062(7)
_cell_angle_gamma                90.654(5)
_cell_formula_units_Z            1
_cell_length_a                   10.5516(6)
_cell_length_b                   11.9228(9)
_cell_length_c                   13.7755(12)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.8380
_cell_measurement_theta_min      3.5420
_cell_volume                     1560.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37353
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.564
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       Plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1152P)²+1.7063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06346d3.cif
_cod_data_source_block           007a-19019
_cod_depositor_comments
'Adding full bibliography for 1566334--1566339.cif.'
_cod_database_code               1566336
_shelx_shelxl_version_number     2014/7
_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   0.694
_shelx_estimated_absorpt_t_max   0.962
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 0.02662(9) 0.61298(8) 0.38246(8) 0.0368(3) Uani 1 1 d . . . . .
P1B P 0.1437(11) 0.3866(9) 0.7595(9) 0.0329(16) Uani 0.509(14) 1 d D U P A 2
P2B P 0.2245(12) 0.7035(9) 0.4208(8) 0.0399(18) Uani 0.509(14) 1 d D U P A 2
N1 N 0.0073(4) 0.5267(4) 0.4726(3) 0.0314(9) Uani 1 1 d . . . . .
N2 N 0.3304(4) 0.4376(4) 0.6557(4) 0.0429(12) Uani 1 1 d . . . . .
N3 N 0.3579(4) 0.5438(4) 0.5454(5) 0.0474(13) Uani 1 1 d . . . . .
B1 B 0.3987(6) 0.5441(6) 0.6552(7) 0.0495(19) Uani 1 1 d . . . . .
C2 C 0.5080(6) 0.6320(6) 0.7553(7) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.4643 0.6715 0.8041 0.095 Uiso 1 1 calc R U . . .
H2B H 0.5475 0.6895 0.7311 0.095 Uiso 1 1 calc R U . . .
H2C H 0.5804 0.5897 0.7933 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2650(5) 0.3737(5) 0.5495(5) 0.0394(13) Uani 1 1 d . . . . .
C4 C 0.1984(5) 0.2604(5) 0.5069(5) 0.0402(13) Uani 1 1 d . . . . .
H4 H 0.1872 0.2161 0.5525 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1496(6) 0.2155(5) 0.3968(5) 0.0422(13) Uani 1 1 d . . . . .
H5 H 0.1044 0.1387 0.3662 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1651(6) 0.2799(5) 0.3293(5) 0.0457(14) Uani 1 1 d . . . . .
H6 H 0.1294 0.2471 0.2534 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2324(6) 0.3924(5) 0.3719(6) 0.0462(15) Uani 1 1 d . . . . .
H7 H 0.2434 0.4364 0.3259 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2820(5) 0.4377(5) 0.4805(5) 0.0408(13) Uani 1 1 d . . . . .
C9 C 0.3268(6) 0.3974(5) 0.7450(5) 0.0465(15) Uani 1 1 d . . . . .
H9BC H 0.3922 0.4502 0.8123 0.056 Uiso 0.509(14) 1 calc R U P A 2
H9BD H 0.3595 0.3195 0.7390 0.056 Uiso 0.509(14) 1 calc R U P A 2
H9AA H 0.4026 0.4414 0.8112 0.056 Uiso 0.491(14) 1 calc R U P A 1
H9AB H 0.3433 0.3146 0.7327 0.056 Uiso 0.491(14) 1 calc R U P A 1
C10B C 0.1751(14) 0.2669(13) 0.8347(11) 0.041(3) Uani 0.509(14) 1 d D U P A 2
C11B C 0.150(2) 0.1524(16) 0.7460(16) 0.048(5) Uani 0.509(14) 1 d D U P A 2
H11A H 0.0665 0.1524 0.6846 0.073 Uiso 0.509(14) 1 calc R U P A 2
H11B H 0.1412 0.0865 0.7747 0.073 Uiso 0.509(14) 1 calc R U P A 2
H11C H 0.2279 0.1458 0.7224 0.073 Uiso 0.509(14) 1 calc R U P A 2
C12B C 0.0716(15) 0.2657(15) 0.8902(12) 0.048(3) Uani 0.509(14) 1 d D U P A 2
H12A H 0.0829 0.3409 0.9424 0.072 Uiso 0.509(14) 1 calc R U P A 2
H12B H 0.0876 0.2039 0.9276 0.072 Uiso 0.509(14) 1 calc R U P A 2
H12C H -0.0215 0.2515 0.8358 0.072 Uiso 0.509(14) 1 calc R U P A 2
C13B C 0.3179(15) 0.2721(14) 0.9218(13) 0.046(3) Uani 0.509(14) 1 d D U P A 2
H13A H 0.3865 0.2659 0.8887 0.069 Uiso 0.509(14) 1 calc R U P A 2
H13B H 0.3199 0.2076 0.9548 0.069 Uiso 0.509(14) 1 calc R U P A 2
H13C H 0.3380 0.3461 0.9773 0.069 Uiso 0.509(14) 1 calc R U P A 2
C14B C 0.1564(13) 0.5285(12) 0.8618(9) 0.042(3) Uani 0.509(14) 1 d D U P A 2
C15B C 0.0144(14) 0.5421(13) 0.8698(12) 0.044(3) Uani 0.509(14) 1 d D U P A 2
H15A H -0.0567 0.5207 0.7972 0.065 Uiso 0.509(14) 1 calc R U P A 2
H15B H 0.0108 0.6231 0.9056 0.065 Uiso 0.509(14) 1 calc R U P A 2
H15C H -0.0009 0.4913 0.9117 0.065 Uiso 0.509(14) 1 calc R U P A 2
C16B C 0.2663(15) 0.5492(13) 0.9750(9) 0.053(4) Uani 0.509(14) 1 d D U P A 2
H16A H 0.2462 0.4933 1.0107 0.080 Uiso 0.509(14) 1 calc R U P A 2
H16B H 0.2674 0.6284 1.0171 0.080 Uiso 0.509(14) 1 calc R U P A 2
H16C H 0.3558 0.5390 0.9696 0.080 Uiso 0.509(14) 1 calc R U P A 2
C17B C 0.180(2) 0.6238(17) 0.8112(16) 0.044(4) Uani 0.509(14) 1 d D U P A 2
H17A H 0.2703 0.6206 0.8054 0.065 Uiso 0.509(14) 1 calc R U P A 2
H17B H 0.1771 0.7000 0.8566 0.065 Uiso 0.509(14) 1 calc R U P A 2
H17C H 0.1094 0.6119 0.7392 0.065 Uiso 0.509(14) 1 calc R U P A 2
C18B C 0.3840(6) 0.6331(5) 0.4978(7) 0.0572(18) Uani 1 1 d . U . . .
H18C H 0.4285 0.5990 0.4469 0.069 Uiso 0.509(14) 1 calc R U P A 2
H18D H 0.4500 0.6957 0.5558 0.069 Uiso 0.509(14) 1 calc R U P A 2
H18A H 0.4070 0.5961 0.4346 0.069 Uiso 0.491(14) 1 calc R U P A 1
H18B H 0.4644 0.6868 0.5510 0.069 Uiso 0.491(14) 1 calc R U P A 1
C19B C 0.2824(11) 0.7480(11) 0.3171(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
C20B C 0.2459(14) 0.6377(11) 0.2229(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
H20A H 0.3022 0.5773 0.2464 0.061 Uiso 0.509(14) 1 calc R U P A 2
H20B H 0.2631 0.6556 0.1626 0.061 Uiso 0.509(14) 1 calc R U P A 2
H20C H 0.1491 0.6098 0.1996 0.061 Uiso 0.509(14) 1 calc R U P A 2
C21B C 0.2063(14) 0.8464(12) 0.2770(15) 0.045(3) Uani 0.509(14) 1 d D U P A 2
H21A H 0.1093 0.8318 0.2642 0.068 Uiso 0.509(14) 1 calc R U P A 2
H21B H 0.2161 0.8499 0.2096 0.068 Uiso 0.509(14) 1 calc R U P A 2
H21C H 0.2449 0.9204 0.3314 0.068 Uiso 0.509(14) 1 calc R U P A 2
C22B C 0.4345(11) 0.7860(11) 0.3523(14) 0.044(3) Uani 0.509(14) 1 d D U P A 2
H22A H 0.4606 0.8574 0.4113 0.066 Uiso 0.509(14) 1 calc R U P A 2
H22B H 0.4528 0.8005 0.2913 0.066 Uiso 0.509(14) 1 calc R U P A 2
H22C H 0.4877 0.7246 0.3770 0.066 Uiso 0.509(14) 1 calc R U P A 2
C23B C 0.2430(13) 0.8404(11) 0.5322(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
C24B C 0.1188(19) 0.907(2) 0.4969(16) 0.044(4) Uani 0.509(14) 1 d D U P A 2
H24A H 0.1170 0.9345 0.4348 0.066 Uiso 0.509(14) 1 calc R U P A 2
H24B H 0.1247 0.9742 0.5566 0.066 Uiso 0.509(14) 1 calc R U P A 2
H24C H 0.0351 0.8560 0.4768 0.066 Uiso 0.509(14) 1 calc R U P A 2
C25B C 0.3732(12) 0.9238(10) 0.5707(14) 0.045(3) Uani 0.509(14) 1 d D U P A 2
H25A H 0.4528 0.8799 0.5844 0.068 Uiso 0.509(14) 1 calc R U P A 2
H25B H 0.3813 0.9817 0.6373 0.068 Uiso 0.509(14) 1 calc R U P A 2
H25C H 0.3687 0.9633 0.5150 0.068 Uiso 0.509(14) 1 calc R U P A 2
C26B C 0.2395(17) 0.7994(14) 0.6278(13) 0.040(3) Uani 0.509(14) 1 d D U P A 2
H26A H 0.1571 0.7456 0.6048 0.061 Uiso 0.509(14) 1 calc R U P A 2
H26B H 0.2388 0.8666 0.6849 0.061 Uiso 0.509(14) 1 calc R U P A 2
H26C H 0.3205 0.7597 0.6552 0.061 Uiso 0.509(14) 1 calc R U P A 2
P2A P 0.2373(12) 0.7185(9) 0.4542(8) 0.0357(17) Uani 0.491(14) 1 d D U P A 1
C23A C 0.2473(13) 0.8416(11) 0.5751(12) 0.038(3) Uani 0.491(14) 1 d D U P A 1
C26A C 0.2153(19) 0.7837(16) 0.6522(15) 0.047(4) Uani 0.491(14) 1 d D U P A 1
H26D H 0.1193 0.7509 0.6204 0.070 Uiso 0.491(14) 1 calc R U P A 1
H26E H 0.2321 0.8414 0.7208 0.070 Uiso 0.491(14) 1 calc R U P A 1
H26F H 0.2739 0.7214 0.6649 0.070 Uiso 0.491(14) 1 calc R U P A 1
C24A C 0.133(2) 0.919(2) 0.5395(17) 0.045(5) Uani 0.491(14) 1 d D U P A 1
H24D H 0.1544 0.9644 0.4958 0.068 Uiso 0.491(14) 1 calc R U P A 1
H24E H 0.1253 0.9719 0.6034 0.068 Uiso 0.491(14) 1 calc R U P A 1
H24F H 0.0460 0.8701 0.4968 0.068 Uiso 0.491(14) 1 calc R U P A 1
C25A C 0.3827(12) 0.9202(11) 0.6356(15) 0.046(3) Uani 0.491(14) 1 d D U P A 1
H25D H 0.4585 0.8721 0.6495 0.070 Uiso 0.491(14) 1 calc R U P A 1
H25E H 0.3827 0.9682 0.7043 0.070 Uiso 0.491(14) 1 calc R U P A 1
H25F H 0.3933 0.9706 0.5918 0.070 Uiso 0.491(14) 1 calc R U P A 1
C19A C 0.3204(11) 0.7774(10) 0.3727(12) 0.040(3) Uani 0.491(14) 1 d D U P A 1
C20A C 0.2963(14) 0.6787(13) 0.2705(13) 0.042(3) Uani 0.491(14) 1 d D U P A 1
H20D H 0.3210 0.6063 0.2906 0.062 Uiso 0.491(14) 1 calc R U P A 1
H20E H 0.3528 0.6983 0.2327 0.062 Uiso 0.491(14) 1 calc R U P A 1
H20F H 0.1997 0.6688 0.2230 0.062 Uiso 0.491(14) 1 calc R U P A 1
C22A C 0.4749(11) 0.8164(11) 0.4258(15) 0.042(3) Uani 0.491(14) 1 d D U P A 1
H22D H 0.4935 0.8804 0.4907 0.064 Uiso 0.491(14) 1 calc R U P A 1
H22E H 0.5056 0.8426 0.3750 0.064 Uiso 0.491(14) 1 calc R U P A 1
H22F H 0.5238 0.7509 0.4456 0.064 Uiso 0.491(14) 1 calc R U P A 1
C21A C 0.2511(14) 0.8817(11) 0.3402(14) 0.044(3) Uani 0.491(14) 1 d D U P A 1
H21D H 0.1526 0.8593 0.3021 0.066 Uiso 0.491(14) 1 calc R U P A 1
H21E H 0.2889 0.9072 0.2927 0.066 Uiso 0.491(14) 1 calc R U P A 1
H21F H 0.2674 0.9454 0.4049 0.066 Uiso 0.491(14) 1 calc R U P A 1
C14A C 0.1937(13) 0.5632(12) 0.8603(10) 0.040(3) Uani 0.491(14) 1 d D U P A 1
P1A P 0.1714(12) 0.4113(9) 0.7679(10) 0.0361(18) Uani 0.491(14) 1 d D U P A 1
C10A C 0.2149(14) 0.3023(13) 0.8538(11) 0.042(3) Uani 0.491(14) 1 d D U P A 1
C11A C 0.174(2) 0.1810(16) 0.7740(14) 0.036(4) Uani 0.491(14) 1 d D U P A 1
H11D H 0.0759 0.1727 0.7298 0.054 Uiso 0.491(14) 1 calc R U P A 1
H11E H 0.1923 0.1215 0.8141 0.054 Uiso 0.491(14) 1 calc R U P A 1
H11F H 0.2263 0.1715 0.7273 0.054 Uiso 0.491(14) 1 calc R U P A 1
C12A C 0.1328(16) 0.3123(13) 0.9276(12) 0.045(3) Uani 0.491(14) 1 d D U P A 1
H12D H 0.1650 0.3851 0.9847 0.067 Uiso 0.491(14) 1 calc R U P A 1
H12E H 0.1456 0.2464 0.9598 0.067 Uiso 0.491(14) 1 calc R U P A 1
H12F H 0.0356 0.3116 0.8850 0.067 Uiso 0.491(14) 1 calc R U P A 1
C13A C 0.3674(14) 0.3078(16) 0.9251(13) 0.047(4) Uani 0.491(14) 1 d D U P A 1
H13D H 0.4216 0.2946 0.8795 0.070 Uiso 0.491(14) 1 calc R U P A 1
H13E H 0.3793 0.2477 0.9644 0.070 Uiso 0.491(14) 1 calc R U P A 1
H13F H 0.3978 0.3845 0.9767 0.070 Uiso 0.491(14) 1 calc R U P A 1
C15A C 0.0726(15) 0.5819(13) 0.8975(12) 0.040(3) Uani 0.491(14) 1 d D U P A 1
H15D H -0.0126 0.5701 0.8344 0.060 Uiso 0.491(14) 1 calc R U P A 1
H15E H 0.0844 0.6613 0.9432 0.060 Uiso 0.491(14) 1 calc R U P A 1
H15F H 0.0689 0.5262 0.9386 0.060 Uiso 0.491(14) 1 calc R U P A 1
C16A C 0.3272(13) 0.5942(12) 0.9602(10) 0.044(3) Uani 0.491(14) 1 d D U P A 1
H16D H 0.3306 0.5409 1.0051 0.066 Uiso 0.491(14) 1 calc R U P A 1
H16E H 0.3308 0.6742 1.0019 0.066 Uiso 0.491(14) 1 calc R U P A 1
H16F H 0.4053 0.5871 0.9374 0.066 Uiso 0.491(14) 1 calc R U P A 1
C17A C 0.186(2) 0.6445(16) 0.7883(16) 0.042(4) Uani 0.491(14) 1 d D U P A 1
H17D H 0.2562 0.6306 0.7575 0.063 Uiso 0.491(14) 1 calc R U P A 1
H17E H 0.1998 0.7255 0.8312 0.063 Uiso 0.491(14) 1 calc R U P A 1
H17F H 0.0953 0.6297 0.7300 0.063 Uiso 0.491(14) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N1 Ni1 P1B 119.0(3) . 2_566 ?
N1 Ni1 P2B 118.9(3) . . ?
P1B Ni1 P2B 122.0(5) 2_566 . ?
N1 Ni1 P2A 111.3(3) . . ?
N1 Ni1 P1A 110.8(3) . 2_566 ?
P2A Ni1 P1A 137.9(4) . 2_566 ?
C14B P1B C10B 107.1(8) . . ?
C14B P1B C9 101.7(5) . . ?
C10B P1B C9 97.7(6) . . ?
C14B P1B Ni1 106.6(6) . 2_566 ?
C10B P1B Ni1 126.4(6) . 2_566 ?
C9 P1B Ni1 114.6(6) . 2_566 ?
C23B P2B C19B 107.4(7) . . ?
C23B P2B C18B 98.5(6) . . ?
C19B P2B C18B 101.2(7) . . ?
C23B P2B Ni1 106.1(6) . . ?
C19B P2B Ni1 124.2(6) . . ?
C18B P2B Ni1 116.4(6) . . ?
N1 N1 Ni1 178.7(5) 2_566 . ?
C3 N2 C9 122.5(5) . . ?
C3 N2 B1 107.7(5) . . ?
C9 N2 B1 129.8(5) . . ?
C8 N3 B1 109.4(5) . . ?
C8 N3 C18B 120.9(6) . . ?
B1 N3 C18B 129.8(5) . . ?
N3 B1 N2 105.7(5) . . ?
N3 B1 C2 127.7(6) . . ?
N2 B1 C2 126.2(7) . . ?
B1 C2 H2A 109.5 . . ?
B1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
B1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 130.3(6) . . ?
N2 C3 C8 109.3(5) . . ?
C4 C3 C8 120.2(6) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 N3 131.3(6) . . ?
C7 C8 C3 121.2(5) . . ?
N3 C8 C3 107.5(5) . . ?
N2 C9 P1A 115.0(6) . . ?
N2 C9 P1B 116.4(5) . . ?
N2 C9 H9BC 108.2 . . ?
P1B C9 H9BC 108.2 . . ?
N2 C9 H9BD 108.2 . . ?
P1B C9 H9BD 108.2 . . ?
H9BC C9 H9BD 107.3 . . ?
N2 C9 H9AA 108.5 . . ?
P1A C9 H9AA 108.5 . . ?
N2 C9 H9AB 108.5 . . ?
P1A C9 H9AB 108.5 . . ?
H9AA C9 H9AB 107.5 . . ?
C13B C10B C11B 107.9(11) . . ?
C13B C10B C12B 106.5(10) . . ?
C11B C10B C12B 109.8(13) . . ?
C13B C10B P1B 117.6(9) . . ?
C11B C10B P1B 104.8(11) . . ?
C12B C10B P1B 110.0(9) . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10B C13B H13A 109.5 . . ?
C10B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C10B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C16B C14B C17B 109.0(12) . . ?
C16B C14B C15B 109.7(10) . . ?
C17B C14B C15B 105.7(11) . . ?
C16B C14B P1B 118.1(9) . . ?
C17B C14B P1B 105.4(10) . . ?
C15B C14B P1B 108.2(8) . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14B C17B H17A 109.5 . . ?
C14B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C14B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N3 C18B P2A 113.5(5) . . ?
N3 C18B P2B 116.3(5) . . ?
N3 C18B H18C 108.2 . . ?
P2B C18B H18C 108.2 . . ?
N3 C18B H18D 108.2 . . ?
P2B C18B H18D 108.2 . . ?
H18C C18B H18D 107.4 . . ?
N3 C18B H18A 108.9 . . ?
P2A C18B H18A 108.9 . . ?
N3 C18B H18B 108.9 . . ?
P2A C18B H18B 108.9 . . ?
H18A C18B H18B 107.7 . . ?
C22B C19B C21B 106.4(9) . . ?
C22B C19B C20B 107.5(9) . . ?
C21B C19B C20B 109.4(10) . . ?
C22B C19B P2B 116.9(9) . . ?
C21B C19B P2B 112.1(9) . . ?
C20B C19B P2B 104.4(8) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
H21A C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C26B C23B C24B 107.1(12) . . ?
C26B C23B C25B 108.1(11) . . ?
C24B C23B C25B 108.9(12) . . ?
C26B C23B P2B 106.2(9) . . ?
C24B C23B P2B 109.6(10) . . ?
C25B C23B P2B 116.6(9) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
H26A C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B P2A C19A 89.6(6) . . ?
C18B P2A C23A 108.3(7) . . ?
C19A P2A C23A 108.2(7) . . ?
C18B P2A Ni1 114.8(5) . . ?
C19A P2A Ni1 124.3(6) . . ?
C23A P2A Ni1 109.6(6) . . ?
C26A C23A C25A 109.4(12) . . ?
C26A C23A C24A 106.7(13) . . ?
C25A C23A C24A 108.1(12) . . ?
C26A C23A P2A 105.7(10) . . ?
C25A C23A P2A 117.1(9) . . ?
C24A C23A P2A 109.4(10) . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C19A C20A 109.0(10) . . ?
C21A C19A C22A 106.7(9) . . ?
C20A C19A C22A 107.4(10) . . ?
C21A C19A P2A 110.0(9) . . ?
C20A C19A P2A 106.1(8) . . ?
C22A C19A P2A 117.4(9) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17A C14A C16A 110.8(12) . . ?
C17A C14A C15A 106.7(11) . . ?
C16A C14A C15A 108.7(10) . . ?
C17A C14A P1A 104.5(10) . . ?
C16A C14A P1A 115.2(9) . . ?
C15A C14A P1A 110.6(9) . . ?
C9 P1A C14A 105.1(6) . . ?
C9 P1A C10A 91.3(7) . . ?
C14A P1A C10A 108.8(8) . . ?
C9 P1A Ni1 116.7(7) . 2_566 ?
C14A P1A Ni1 109.7(7) . 2_566 ?
C10A P1A Ni1 122.9(5) . 2_566 ?
C11A C10A C12A 107.7(11) . . ?
C11A C10A C13A 107.1(11) . . ?
C12A C10A C13A 107.5(11) . . ?
C11A C10A P1A 106.1(10) . . ?
C12A C10A P1A 112.4(10) . . ?
C13A C10A P1A 115.7(10) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C13A H13D 109.5 . . ?
C10A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C10A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 N1 1.854(4) . ?
Ni1 P1B 2.129(11) 2_566 ?
Ni1 P2B 2.164(11) . ?
Ni1 P2A 2.293(11) . ?
Ni1 P1A 2.307(12) 2_566 ?
P1B C14B 1.890(11) . ?
P1B C10B 1.923(11) . ?
P1B C9 2.017(13) . ?
P1B Ni1 2.129(11) 2_566 ?
P2B C23B 1.904(11) . ?
P2B C19B 1.919(11) . ?
P2B C18B 1.960(14) . ?
N1 N1 1.145(8) 2_566 ?
N2 C3 1.386(7) . ?
N2 C9 1.437(8) . ?
N2 B1 1.456(9) . ?
N3 C8 1.399(7) . ?
N3 B1 1.415(10) . ?
N3 C18B 1.448(8) . ?
B1 C2 1.569(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.400(8) . ?
C3 C8 1.410(9) . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.357(9) . ?
C7 H7 0.9500 . ?
C9 P1A 1.780(14) . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C10B C13B 1.542(12) . ?
C10B C11B 1.542(12) . ?
C10B C12B 1.543(12) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14B C16B 1.531(12) . ?
C14B C17B 1.532(12) . ?
C14B C15B 1.549(11) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B P2A 1.859(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C19B C22B 1.528(11) . ?
C19B C21B 1.530(11) . ?
C19B C20B 1.538(12) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B C26B 1.523(12) . ?
C23B C24B 1.531(11) . ?
C23B C25B 1.532(11) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
P2A C19A 1.896(11) . ?
P2A C23A 1.906(11) . ?
C23A C26A 1.525(12) . ?
C23A C25A 1.533(11) . ?
C23A C24A 1.539(12) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C19A C21A 1.528(11) . ?
C19A C20A 1.539(12) . ?
C19A C22A 1.539(11) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C14A C17A 1.529(12) . ?
C14A C16A 1.537(12) . ?
C14A C15A 1.538(11) . ?
C14A P1A 1.903(11) . ?
P1A C10A 1.915(12) . ?
P1A Ni1 2.307(12) 2_566 ?
C10A C11A 1.537(12) . ?
C10A C12A 1.540(12) . ?
C10A C13A 1.546(12) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
C8 N3 B1 N2 -6.5(6) . . . . ?
C18B N3 B1 N2 173.5(5) . . . . ?
C8 N3 B1 C2 166.8(6) . . . . ?
C18B N3 B1 C2 -13.2(10) . . . . ?
C3 N2 B1 N3 6.0(6) . . . . ?
C9 N2 B1 N3 -174.8(5) . . . . ?
C3 N2 B1 C2 -167.5(6) . . . . ?
C9 N2 B1 C2 11.7(9) . . . . ?
C9 N2 C3 C4 -7.2(8) . . . . ?
B1 N2 C3 C4 172.1(5) . . . . ?
C9 N2 C3 C8 177.4(4) . . . . ?
B1 N2 C3 C8 -3.3(5) . . . . ?
N2 C3 C4 C5 -175.7(5) . . . . ?
C8 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 N3 176.7(5) . . . . ?
C6 C7 C8 C3 -0.7(8) . . . . ?
B1 N3 C8 C7 -173.0(6) . . . . ?
C18B N3 C8 C7 6.9(8) . . . . ?
B1 N3 C8 C3 4.7(6) . . . . ?
C18B N3 C8 C3 -175.4(4) . . . . ?
N2 C3 C8 C7 177.2(5) . . . . ?
C4 C3 C8 C7 1.3(8) . . . . ?
N2 C3 C8 N3 -0.8(5) . . . . ?
C4 C3 C8 N3 -176.7(4) . . . . ?
C3 N2 C9 P1A -77.0(7) . . . . ?
B1 N2 C9 P1A 103.9(7) . . . . ?
C3 N2 C9 P1B -67.3(7) . . . . ?
B1 N2 C9 P1B 113.7(6) . . . . ?
C10B P1B C14B C16B 39.0(12) . . . . ?
C9 P1B C14B C16B -62.9(12) . . . . ?
Ni1 P1B C14B C16B 176.7(10) 2_566 . . . ?
C10B P1B C14B C17B 161.0(10) . . . . ?
C9 P1B C14B C17B 59.1(10) . . . . ?
Ni1 P1B C14B C17B -61.2(10) 2_566 . . . ?
C10B P1B C14B C15B -86.3(10) . . . . ?
C9 P1B C14B C15B 171.8(9) . . . . ?
Ni1 P1B C14B C15B 51.4(10) 2_566 . . . ?
C8 N3 C18B P2A 79.5(7) . . . . ?
B1 N3 C18B P2A -100.6(7) . . . . ?
C8 N3 C18B P2B 66.3(7) . . . . ?
B1 N3 C18B P2B -113.8(7) . . . . ?
N3 C18B P2A C19A -165.4(7) . . . . ?
N3 C18B P2A C23A 85.5(8) . . . . ?
N3 C18B P2A Ni1 -37.2(8) . . . . ?
C18B P2A C19A C21A -165.6(9) . . . . ?
C23A P2A C19A C21A -56.5(11) . . . . ?
Ni1 P2A C19A C21A 74.1(11) . . . . ?
C18B P2A C19A C20A 76.7(8) . . . . ?
C23A P2A C19A C20A -174.2(8) . . . . ?
Ni1 P2A C19A C20A -43.6(10) . . . . ?
C18B P2A C19A C22A -43.4(9) . . . . ?
C23A P2A C19A C22A 65.8(11) . . . . ?
Ni1 P2A C19A C22A -163.6(8) . . . . ?
N2 C9 P1A C14A -87.9(8) . . . . ?
N2 C9 P1A C10A 162.2(6) . . . . ?
N2 C9 P1A Ni1 33.9(8) . . . 2_566 ?
