#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:43:25 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704976.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_7704976
loop_
_publ_author_name
'Segizbayev, Medet'
'Öztopçu, Özgür'
'Hayrapetyan, Davit'
'Shakhman, Dinmukhamed'
'Lyssenko, Konstantin A.'
'Khalimon, Andrey Y.'
_publ_section_title
;
 Transfer hydrogenation of aldehydes and ketones catalyzed using an
 aminophosphinite POCNH pincer complex of Ni(ii).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11950
_journal_page_last               11957
_journal_paper_doi               10.1039/d0dt02264k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H25 Br N Ni O P'
_chemical_formula_sum            'C19 H25 Br N Ni O P'
_chemical_formula_weight         452.99
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                94.2377(13)
_cell_angle_beta                 101.1920(13)
_cell_angle_gamma                95.8294(13)
_cell_formula_units_Z            6
_cell_length_a                   10.1976(6)
_cell_length_b                   15.6400(9)
_cell_length_c                   19.3361(12)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.34
_cell_volume                     2995.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50198
_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         28.999
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    3.058
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.674
_exptl_transmission_factor_min   0.374
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0401
_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)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11115
_reflns_number_total             15926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt02264k2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 7704976.cif.'
_cod_database_code               7704976
_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   0.374
_shelx_estimated_absorpt_t_max   0.674
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
C1A C -0.2449(3) 0.54385(19) 0.33176(15) 0.0217(6) Uani 1 1 d . . . . .
Ni2 Ni -0.24646(4) 0.48237(2) 0.24555(2) 0.01686(8) Uani 1 1 d . . . . .
Br1A Br -0.24812(3) 0.39279(2) 0.14169(2) 0.02126(7) Uani 1 1 d . . . . .
P1A P -0.03710(8) 0.49606(5) 0.28557(4) 0.02030(16) Uani 1 1 d . . . . .
O1A O -0.0086(2) 0.54841(14) 0.36583(11) 0.0289(5) Uani 1 1 d . . . . .
N1A N -0.4428(2) 0.49448(16) 0.22542(13) 0.0203(5) Uani 1 1 d . . . . .
C2A C -0.1298(3) 0.5692(2) 0.38331(16) 0.0249(7) Uani 1 1 d . . . . .
C3A C -0.1318(4) 0.6127(2) 0.44779(17) 0.0312(8) Uani 1 1 d . . . . .
H3AA H -0.051237 0.629872 0.481971 0.037 Uiso 1 1 calc R U . . .
C4A C -0.2560(4) 0.6303(2) 0.46089(17) 0.0346(8) Uani 1 1 d . . . . .
H4AA H -0.260001 0.660527 0.504764 0.041 Uiso 1 1 calc R U . . .
C5A C -0.3734(3) 0.6052(2) 0.41182(17) 0.0284(7) Uani 1 1 d . . . . .
H5AA H -0.457361 0.617031 0.422293 0.034 Uiso 1 1 calc R U . . .
C6A C -0.3685(3) 0.56231(19) 0.34673(16) 0.0227(6) Uani 1 1 d . . . . .
C7A C -0.4892(3) 0.5273(2) 0.29028(17) 0.0274(7) Uani 1 1 d . . . . .
H7AA H -0.542320 0.479800 0.307493 0.033 Uiso 1 1 calc R U . . .
H7AB H -0.547436 0.573349 0.278811 0.033 Uiso 1 1 calc R U . . .
C8A C -0.4677(3) 0.54727(18) 0.16658(15) 0.0194(6) Uani 1 1 d . . . . .
C9A C -0.5558(3) 0.5138(2) 0.10483(18) 0.0318(8) Uani 1 1 d . . . . .
H9AA H -0.601769 0.457231 0.101365 0.038 Uiso 1 1 calc R U . . .
C10A C -0.5771(4) 0.5631(2) 0.04774(18) 0.0355(8) Uani 1 1 d . . . . .
H10A H -0.637954 0.540287 0.005203 0.043 Uiso 1 1 calc R U . . .
C11A C -0.5101(3) 0.6454(2) 0.05266(18) 0.0332(8) Uani 1 1 d . . . . .
H11A H -0.523997 0.678767 0.013329 0.040 Uiso 1 1 calc R U . . .
C12A C -0.4231(3) 0.6790(2) 0.11465(18) 0.0306(8) Uani 1 1 d . . . . .
H12A H -0.378116 0.735868 0.118088 0.037 Uiso 1 1 calc R U . . .
C13A C -0.4008(3) 0.63015(19) 0.17237(17) 0.0249(7) Uani 1 1 d . . . . .
H13A H -0.340565 0.653235 0.215049 0.030 Uiso 1 1 calc R U . . .
C14A C 0.0729(3) 0.5660(2) 0.24353(17) 0.0308(8) Uani 1 1 d . . . . .
H14A H 0.159791 0.582319 0.278355 0.037 Uiso 1 1 calc R U . . .
C15A C 0.0097(5) 0.6487(2) 0.2288(2) 0.0558(12) Uani 1 1 d . . . . .
H15A H 0.075008 0.690790 0.214601 0.084 Uiso 1 1 calc R U . . .
H15B H -0.016368 0.672716 0.271738 0.084 Uiso 1 1 calc R U . . .
H15C H -0.070167 0.635856 0.190630 0.084 Uiso 1 1 calc R U . . .
C16A C 0.1055(3) 0.5217(2) 0.17678(17) 0.0334(8) Uani 1 1 d . . . . .
H16A H 0.165138 0.561930 0.156965 0.050 Uiso 1 1 calc R U . . .
H16B H 0.021967 0.504140 0.141787 0.050 Uiso 1 1 calc R U . . .
H16C H 0.150315 0.470672 0.188802 0.050 Uiso 1 1 calc R U . . .
C17A C 0.0409(3) 0.3974(2) 0.30190(18) 0.0319(8) Uani 1 1 d . . . . .
H17A H 0.044849 0.367161 0.255059 0.038 Uiso 1 1 calc R U . . .
C18A C -0.0484(4) 0.3389(3) 0.3374(2) 0.0578(13) Uani 1 1 d . . . . .
H18A H -0.013089 0.283108 0.341712 0.087 Uiso 1 1 calc R U . . .
H18B H -0.140100 0.329997 0.308872 0.087 Uiso 1 1 calc R U . . .
H18C H -0.049692 0.365782 0.384678 0.087 Uiso 1 1 calc R U . . .
C19A C 0.1845(3) 0.4149(3) 0.34594(18) 0.0413(9) Uani 1 1 d . . . . .
H19A H 0.223652 0.360361 0.350210 0.062 Uiso 1 1 calc R U . . .
H19B H 0.182485 0.441386 0.393203 0.062 Uiso 1 1 calc R U . . .
H19C H 0.239166 0.454101 0.322589 0.062 Uiso 1 1 calc R U . . .
C1B C 0.2801(3) 0.87081(18) 0.31364(16) 0.0209(6) Uani 1 1 d . . . . .
C2B C 0.1851(3) 0.88011(18) 0.25380(16) 0.0214(6) Uani 1 1 d . . . . .
Ni3 Ni 0.27588(4) 0.91687(2) 0.40423(2) 0.01897(9) Uani 1 1 d . . . . .
Br1B Br 0.28435(3) 0.98355(2) 0.51796(2) 0.02869(8) Uani 1 1 d . . . . .
P1B P 0.09846(8) 0.96064(5) 0.34981(4) 0.02055(16) Uani 1 1 d . . . . .
O1B O 0.0789(2) 0.92563(13) 0.26471(10) 0.0236(5) Uani 1 1 d . . . . .
N1B N 0.4350(3) 0.85281(16) 0.43434(14) 0.0218(5) Uani 1 1 d . . . . .
C3B C 0.1946(3) 0.8488(2) 0.18630(17) 0.0276(7) Uani 1 1 d . . . . .
H3BA H 0.128632 0.856715 0.145996 0.033 Uiso 1 1 calc R U . . .
C4B C 0.3052(3) 0.8052(2) 0.17995(17) 0.0314(8) Uani 1 1 d . . . . .
H4BA H 0.313504 0.781886 0.134440 0.038 Uiso 1 1 calc R U . . .
C5B C 0.4032(3) 0.7951(2) 0.23854(18) 0.0293(7) Uani 1 1 d . . . . .
H5BA H 0.478447 0.766102 0.232911 0.035 Uiso 1 1 calc R U . . .
C6B C 0.3906(3) 0.82762(18) 0.30542(17) 0.0234(7) Uani 1 1 d . . . . .
C7B C 0.4947(3) 0.8268(2) 0.37253(17) 0.0278(7) Uani 1 1 d . . . . .
H7BA H 0.522517 0.768164 0.376370 0.033 Uiso 1 1 calc R U . . .
H7BB H 0.575287 0.867400 0.371670 0.033 Uiso 1 1 calc R U . . .
C8B C 0.4025(3) 0.77986(19) 0.47348(15) 0.0211(6) Uani 1 1 d . . . . .
C9B C 0.3031(3) 0.7146(2) 0.44299(17) 0.0269(7) Uani 1 1 d . . . . .
H9BA H 0.252386 0.717765 0.396732 0.032 Uiso 1 1 calc R U . . .
C10B C 0.2768(3) 0.6442(2) 0.47955(19) 0.0337(8) Uani 1 1 d . . . . .
H10B H 0.208463 0.598999 0.457991 0.040 Uiso 1 1 calc R U . . .
C11B C 0.3486(4) 0.6389(2) 0.5469(2) 0.0396(9) Uani 1 1 d . . . . .
H11B H 0.330315 0.590341 0.571697 0.048 Uiso 1 1 calc R U . . .
C12B C 0.4470(4) 0.7046(2) 0.5778(2) 0.0477(10) Uani 1 1 d . . . . .
H12B H 0.496284 0.701733 0.624423 0.057 Uiso 1 1 calc R U . . .
C13B C 0.4749(4) 0.7754(2) 0.54111(18) 0.0368(8) Uani 1 1 d . . . . .
H13B H 0.543570 0.820511 0.562520 0.044 Uiso 1 1 calc R U . . .
C14B C -0.0578(3) 0.9159(2) 0.37243(17) 0.0308(8) Uani 1 1 d . . . . .
H14B H -0.069624 0.950659 0.415845 0.037 Uiso 1 1 calc R U . . .
C15B C -0.0502(4) 0.8226(2) 0.3901(2) 0.0537(11) Uani 1 1 d . . . . .
H15D H -0.134037 0.800201 0.403481 0.080 Uiso 1 1 calc R U . . .
H15E H 0.025681 0.820722 0.429549 0.080 Uiso 1 1 calc R U . . .
H15F H -0.037232 0.787191 0.348527 0.080 Uiso 1 1 calc R U . . .
C16B C -0.1780(4) 0.9234(4) 0.3135(2) 0.0687(15) Uani 1 1 d . . . . .
H16D H -0.261232 0.901763 0.327884 0.103 Uiso 1 1 calc R U . . .
H16E H -0.169540 0.889289 0.270304 0.103 Uiso 1 1 calc R U . . .
H16F H -0.180550 0.984095 0.304270 0.103 Uiso 1 1 calc R U . . .
C17B C 0.0863(4) 1.0759(2) 0.34296(17) 0.0305(8) Uani 1 1 d . . . . .
H17B H 0.004249 1.081328 0.306391 0.037 Uiso 1 1 calc R U . . .
C18B C 0.0701(5) 1.1223(2) 0.41307(19) 0.0515(12) Uani 1 1 d . . . . .
H18D H 0.071919 1.184407 0.408726 0.077 Uiso 1 1 calc R U . . .
H18E H 0.143927 1.112126 0.451120 0.077 Uiso 1 1 calc R U . . .
H18F H -0.016030 1.099902 0.424135 0.077 Uiso 1 1 calc R U . . .
C19B C 0.2076(4) 1.1163(2) 0.31739(19) 0.0406(9) Uani 1 1 d . . . . .
H19D H 0.200424 1.177687 0.312853 0.061 Uiso 1 1 calc R U . . .
H19E H 0.211071 1.087157 0.271228 0.061 Uiso 1 1 calc R U . . .
H19F H 0.289859 1.109995 0.351560 0.061 Uiso 1 1 calc R U . . .
Ni1 Ni -0.67649(4) 0.22703(2) 0.09301(2) 0.01632(8) Uani 1 1 d . . . . .
Br1 Br -0.68050(3) 0.31289(2) 0.19794(2) 0.02153(7) Uani 1 1 d . . . . .
P1 P -0.88303(8) 0.22139(5) 0.04697(4) 0.01833(16) Uani 1 1 d . . . . .
O1 O -0.9060(2) 0.17445(13) -0.03501(10) 0.0224(4) Uani 1 1 d . . . . .
N1 N -0.4828(2) 0.20704(16) 0.11876(13) 0.0189(5) Uani 1 1 d . . . . .
C1 C -0.6743(3) 0.16508(17) 0.00753(15) 0.0175(6) Uani 1 1 d . . . . .
C2 C -0.7860(3) 0.14614(18) -0.04779(15) 0.0208(6) Uani 1 1 d . . . . .
C3 C -0.7812(3) 0.10286(18) -0.11148(15) 0.0208(6) Uani 1 1 d . . . . .
H3A H -0.858908 0.091709 -0.148441 0.025 Uiso 1 1 calc R U . . .
C4 C -0.6587(3) 0.0757(2) -0.12027(17) 0.0271(7) Uani 1 1 d . . . . .
H4A H -0.653153 0.044927 -0.163620 0.032 Uiso 1 1 calc R U . . .
C5 C -0.5448(3) 0.09322(19) -0.06639(17) 0.0259(7) Uani 1 1 d . . . . .
H5A H -0.462131 0.074376 -0.073132 0.031 Uiso 1 1 calc R U . . .
C6 C -0.5517(3) 0.13832(18) -0.00251(16) 0.0203(6) Uani 1 1 d . . . . .
C7 C -0.4343(3) 0.16380(19) 0.05775(15) 0.0224(6) Uani 1 1 d . . . . .
H7A H -0.366072 0.203929 0.042688 0.027 Uiso 1 1 calc R U . . .
H7B H -0.392165 0.112021 0.072565 0.027 Uiso 1 1 calc R U . . .
C8 C -0.4659(3) 0.15852(18) 0.18090(15) 0.0190(6) Uani 1 1 d . . . . .
C9 C -0.3761(4) 0.1914(2) 0.24212(18) 0.0381(9) Uani 1 1 d . . . . .
H9A H -0.323051 0.245487 0.244415 0.046 Uiso 1 1 calc R U . . .
C10 C -0.3648(4) 0.1435(3) 0.3008(2) 0.0490(10) Uani 1 1 d . . . . .
H10C H -0.303057 0.165366 0.343275 0.059 Uiso 1 1 calc R U . . .
C11 C -0.4415(4) 0.0654(2) 0.29803(18) 0.0389(9) Uani 1 1 d . . . . .
H11C H -0.434178 0.034048 0.338565 0.047 Uiso 1 1 calc R U . . .
C12 C -0.5290(3) 0.0331(2) 0.23610(18) 0.0302(7) Uani 1 1 d . . . . .
H12C H -0.580726 -0.021515 0.233507 0.036 Uiso 1 1 calc R U . . .
C13 C -0.5420(3) 0.07966(18) 0.17752(16) 0.0219(6) Uani 1 1 d . . . . .
H13C H -0.603290 0.057324 0.135002 0.026 Uiso 1 1 calc R U . . .
C14 C -0.9578(3) 0.32130(19) 0.03267(16) 0.0255(7) Uani 1 1 d . . . . .
H14C H -0.959835 0.350974 0.079999 0.031 Uiso 1 1 calc R U . . .
C15 C -0.8675(4) 0.3802(2) -0.0034(2) 0.0467(10) Uani 1 1 d . . . . .
H15G H -0.898673 0.437401 -0.004491 0.070 Uiso 1 1 calc R U . . .
H15H H -0.871733 0.355259 -0.051882 0.070 Uiso 1 1 calc R U . . .
H15I H -0.774432 0.385495 0.023225 0.070 Uiso 1 1 calc R U . . .
C16 C -1.1018(3) 0.3071(2) -0.01100(17) 0.0332(8) Uani 1 1 d . . . . .
H16G H -1.136459 0.362921 -0.016400 0.050 Uiso 1 1 calc R U . . .
H16H H -1.159085 0.270873 0.013277 0.050 Uiso 1 1 calc R U . . .
H16I H -1.102114 0.278327 -0.057821 0.050 Uiso 1 1 calc R U . . .
C17 C -0.9986(3) 0.1485(2) 0.08336(16) 0.0256(7) Uani 1 1 d . . . . .
H17C H -1.083422 0.134202 0.046729 0.031 Uiso 1 1 calc R U . . .
C18 C -1.0357(3) 0.1886(2) 0.15061(17) 0.0345(8) Uani 1 1 d . . . . .
H18G H -1.096074 0.146425 0.168077 0.052 Uiso 1 1 calc R U . . .
H18H H -1.080918 0.239842 0.139853 0.052 Uiso 1 1 calc R U . . .
H18I H -0.953706 0.205264 0.186940 0.052 Uiso 1 1 calc R U . . .
C19 C -0.9365(4) 0.0646(2) 0.09624(19) 0.0370(8) Uani 1 1 d . . . . .
H19G H -1.003297 0.021600 0.108163 0.056 Uiso 1 1 calc R U . . .
H19H H -0.858172 0.075693 0.135477 0.056 Uiso 1 1 calc R U . . .
H19I H -0.908148 0.042687 0.053317 0.056 Uiso 1 1 calc R U . . .
H1NA H -0.483(3) 0.445(2) 0.2117(16) 0.017(8) Uiso 1 1 d . . . . .
H1N H -0.441(3) 0.2581(19) 0.1335(15) 0.012(7) Uiso 1 1 d . . . . .
H1NB H 0.500(3) 0.887(2) 0.4684(18) 0.035(10) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
C2A C1A C6A 118.1(3) . . ?
C2A C1A Ni2 124.1(2) . . ?
C6A C1A Ni2 117.8(2) . . ?
C1A Ni2 N1A 84.58(12) . . ?
C1A Ni2 P1A 81.98(10) . . ?
N1A Ni2 P1A 165.66(8) . . ?
C1A Ni2 Br1A 174.73(9) . . ?
N1A Ni2 Br1A 96.45(8) . . ?
P1A Ni2 Br1A 97.39(3) . . ?
O1A P1A C17A 102.63(14) . . ?
O1A P1A C14A 100.12(13) . . ?
C17A P1A C14A 107.88(16) . . ?
O1A P1A Ni2 107.54(8) . . ?
C17A P1A Ni2 117.22(12) . . ?
C14A P1A Ni2 118.77(12) . . ?
C2A O1A P1A 110.61(18) . . ?
C8A N1A C7A 114.6(2) . . ?
C8A N1A Ni2 107.23(18) . . ?
C7A N1A Ni2 111.98(19) . . ?
C8A N1A H1NA 108(2) . . ?
C7A N1A H1NA 108(2) . . ?
Ni2 N1A H1NA 106(2) . . ?
C3A C2A C1A 122.9(3) . . ?
C3A C2A O1A 121.3(3) . . ?
C1A C2A O1A 115.8(3) . . ?
C2A C3A C4A 117.6(3) . . ?
C2A C3A H3AA 121.2 . . ?
C4A C3A H3AA 121.2 . . ?
C5A C4A C3A 121.6(3) . . ?
C5A C4A H4AA 119.2 . . ?
C3A C4A H4AA 119.2 . . ?
C4A C5A C6A 119.7(3) . . ?
C4A C5A H5AA 120.1 . . ?
C6A C5A H5AA 120.1 . . ?
C5A C6A C1A 120.1(3) . . ?
C5A C6A C7A 125.0(3) . . ?
C1A C6A C7A 114.8(3) . . ?
N1A C7A C6A 109.1(2) . . ?
N1A C7A H7AA 109.9 . . ?
C6A C7A H7AA 109.9 . . ?
N1A C7A H7AB 109.9 . . ?
C6A C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?
C9A C8A C13A 120.6(3) . . ?
C9A C8A N1A 119.6(3) . . ?
C13A C8A N1A 119.9(3) . . ?
C8A C9A C10A 119.8(3) . . ?
C8A C9A H9AA 120.1 . . ?
C10A C9A H9AA 120.1 . . ?
C11A C10A C9A 120.2(3) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C10A C11A C12A 120.0(3) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C13A 120.5(3) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 119.1(3) . . ?
C8A C13A H13A 120.5 . . ?
C12A C13A H13A 120.5 . . ?
C15A C14A C16A 111.8(3) . . ?
C15A C14A P1A 109.0(2) . . ?
C16A C14A P1A 113.2(2) . . ?
C15A C14A H14A 107.5 . . ?
C16A C14A H14A 107.5 . . ?
P1A C14A H14A 107.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C19A 111.1(3) . . ?
C18A C17A P1A 108.6(2) . . ?
C19A C17A P1A 112.9(3) . . ?
C18A C17A H17A 108.0 . . ?
C19A C17A H17A 108.0 . . ?
P1A C17A H17A 108.0 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C2B C1B C6B 118.4(3) . . ?
C2B C1B Ni3 124.3(2) . . ?
C6B C1B Ni3 117.2(2) . . ?
C1B C2B C3B 123.0(3) . . ?
C1B C2B O1B 116.1(2) . . ?
C3B C2B O1B 120.9(3) . . ?
C1B Ni3 N1B 84.71(12) . . ?
C1B Ni3 P1B 81.74(10) . . ?
N1B Ni3 P1B 165.33(8) . . ?
C1B Ni3 Br1B 175.43(9) . . ?
N1B Ni3 Br1B 94.53(8) . . ?
P1B Ni3 Br1B 99.41(3) . . ?
O1B P1B C14B 103.00(13) . . ?
O1B P1B C17B 100.32(13) . . ?
C14B P1B C17B 106.27(16) . . ?
O1B P1B Ni3 107.44(8) . . ?
C14B P1B Ni3 115.86(11) . . ?
C17B P1B Ni3 121.33(12) . . ?
C2B O1B P1B 110.41(18) . . ?
C8B N1B C7B 112.4(2) . . ?
C8B N1B Ni3 112.14(18) . . ?
C7B N1B Ni3 110.87(19) . . ?
C8B N1B H1NB 102(2) . . ?
C7B N1B H1NB 109(2) . . ?
Ni3 N1B H1NB 110(2) . . ?
C2B C3B C4B 117.2(3) . . ?
C2B C3B H3BA 121.4 . . ?
C4B C3B H3BA 121.4 . . ?
C5B C4B C3B 121.6(3) . . ?
C5B C4B H4BA 119.2 . . ?
C3B C4B H4BA 119.2 . . ?
C4B C5B C6B 119.6(3) . . ?
C4B C5B H5BA 120.2 . . ?
C6B C5B H5BA 120.2 . . ?
C5B C6B C1B 120.2(3) . . ?
C5B C6B C7B 124.8(3) . . ?
C1B C6B C7B 114.8(3) . . ?
N1B C7B C6B 108.7(2) . . ?
N1B C7B H7BA 109.9 . . ?
C6B C7B H7BA 109.9 . . ?
N1B C7B H7BB 109.9 . . ?
C6B C7B H7BB 109.9 . . ?
H7BA C7B H7BB 108.3 . . ?
C9B C8B C13B 119.8(3) . . ?
C9B C8B N1B 120.6(3) . . ?
C13B C8B N1B 119.6(3) . . ?
C8B C9B C10B 120.1(3) . . ?
C8B C9B H9BA 120.0 . . ?
C10B C9B H9BA 120.0 . . ?
C11B C10B C9B 120.7(3) . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C12B C11B C10B 119.3(3) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
C11B C12B C13B 120.4(3) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C8B C13B C12B 119.8(3) . . ?
C8B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C16B C14B C15B 111.8(3) . . ?
C16B C14B P1B 111.0(2) . . ?
C15B C14B P1B 110.6(2) . . ?
C16B C14B H14B 107.7 . . ?
C15B C14B H14B 107.7 . . ?
P1B C14B H14B 107.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C19B C17B C18B 112.1(3) . . ?
C19B C17B P1B 109.4(2) . . ?
C18B C17B P1B 111.7(2) . . ?
C19B C17B H17B 107.8 . . ?
C18B C17B H17B 107.8 . . ?
P1B C17B H17B 107.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C1 Ni1 N1 84.64(11) . . ?
C1 Ni1 P1 81.84(9) . . ?
N1 Ni1 P1 165.59(8) . . ?
C1 Ni1 Br1 176.66(8) . . ?
N1 Ni1 Br1 96.53(7) . . ?
P1 Ni1 Br1 97.24(3) . . ?
O1 P1 C14 102.00(12) . . ?
O1 P1 C17 100.31(13) . . ?
C14 P1 C17 108.20(15) . . ?
O1 P1 Ni1 107.64(8) . . ?
C14 P1 Ni1 119.54(11) . . ?
C17 P1 Ni1 116.34(11) . . ?
C2 O1 P1 110.40(17) . . ?
C8 N1 C7 112.8(2) . . ?
C8 N1 Ni1 108.18(17) . . ?
C7 N1 Ni1 112.48(18) . . ?
C8 N1 H1N 105.3(19) . . ?
C7 N1 H1N 113.7(19) . . ?
Ni1 N1 H1N 103.7(19) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 Ni1 123.9(2) . . ?
C6 C1 Ni1 117.8(2) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 O1 121.0(3) . . ?
C1 C2 O1 115.9(3) . . ?
C2 C3 C4 118.0(3) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 124.6(3) . . ?
C1 C6 C7 115.6(3) . . ?
C6 C7 N1 109.0(2) . . ?
C6 C7 H7A 109.9 . . ?
N1 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
N1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 120.6(3) . . ?
C13 C8 N1 119.0(3) . . ?
C9 C8 N1 120.4(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10C 119.4 . . ?
C9 C10 H10C 119.4 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11C 120.3 . . ?
C10 C11 H11C 120.3 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12C 119.8 . . ?
C13 C12 H12C 119.8 . . ?
C8 C13 C12 119.9(3) . . ?
C8 C13 H13C 120.0 . . ?
C12 C13 H13C 120.0 . . ?
C16 C14 C15 110.2(3) . . ?
C16 C14 P1 113.4(2) . . ?
C15 C14 P1 108.8(2) . . ?
C16 C14 H14C 108.1 . . ?
C15 C14 H14C 108.1 . . ?
P1 C14 H14C 108.1 . . ?
C14 C15 H15G 109.5 . . ?
C14 C15 H15H 109.5 . . ?
H15G C15 H15H 109.5 . . ?
C14 C15 H15I 109.5 . . ?
H15G C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
C14 C16 H16G 109.5 . . ?
C14 C16 H16H 109.5 . . ?
H16G C16 H16H 109.5 . . ?
C14 C16 H16I 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
C18 C17 C19 111.4(3) . . ?
C18 C17 P1 113.2(2) . . ?
C19 C17 P1 108.8(2) . . ?
C18 C17 H17C 107.8 . . ?
C19 C17 H17C 107.8 . . ?
P1 C17 H17C 107.8 . . ?
C17 C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
H18G C18 H18H 109.5 . . ?
C17 C18 H18I 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C17 C19 H19G 109.5 . . ?
C17 C19 H19H 109.5 . . ?
H19G C19 H19H 109.5 . . ?
C17 C19 H19I 109.5 . . ?
H19G C19 H19I 109.5 . . ?
H19H C19 H19I 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
C1A C2A 1.386(4) . ?
C1A C6A 1.399(4) . ?
C1A Ni2 1.858(3) . ?
Ni2 N1A 1.995(2) . ?
Ni2 P1A 2.1081(8) . ?
Ni2 Br1A 2.3584(5) . ?
P1A O1A 1.659(2) . ?
P1A C17A 1.827(3) . ?
P1A C14A 1.831(3) . ?
O1A C2A 1.404(4) . ?
N1A C8A 1.453(3) . ?
N1A C7A 1.498(4) . ?
N1A H1NA 0.84(3) . ?
C2A C3A 1.380(4) . ?
C3A C4A 1.389(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.377(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.394(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.503(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.379(4) . ?
C8A C13A 1.389(4) . ?
C9A C10A 1.388(4) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.382(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.394(4) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.524(5) . ?
C14A C16A 1.529(4) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.518(5) . ?
C17A C19A 1.531(5) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B C2B 1.385(4) . ?
C1B C6B 1.400(4) . ?
C1B Ni3 1.854(3) . ?
C2B C3B 1.384(4) . ?
C2B O1B 1.395(3) . ?
Ni3 N1B 2.006(2) . ?
Ni3 P1B 2.1138(8) . ?
Ni3 Br1B 2.3453(5) . ?
P1B O1B 1.663(2) . ?
P1B C14B 1.819(3) . ?
P1B C17B 1.833(3) . ?
N1B C8B 1.460(4) . ?
N1B C7B 1.492(4) . ?
N1B H1NB 0.93(3) . ?
C3B C4B 1.396(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.388(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.389(4) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.511(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.373(4) . ?
C8B C13B 1.382(4) . ?
C9B C10B 1.383(4) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.377(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.373(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.393(5) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C16B 1.524(5) . ?
C14B C15B 1.529(5) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C19B 1.516(5) . ?
C17B C18B 1.535(4) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
Ni1 C1 1.858(3) . ?
Ni1 N1 2.003(2) . ?
Ni1 P1 2.1118(8) . ?
Ni1 Br1 2.3583(5) . ?
P1 O1 1.660(2) . ?
P1 C14 1.823(3) . ?
P1 C17 1.830(3) . ?
O1 C2 1.402(3) . ?
N1 C8 1.460(3) . ?
N1 C7 1.507(4) . ?
N1 H1N 0.87(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.396(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.497(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.379(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.397(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10C 0.9500 . ?
C11 C12 1.374(5) . ?
C11 H11C 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12C 0.9500 . ?
C13 H13C 0.9500 . ?
C14 C16 1.531(4) . ?
C14 C15 1.534(5) . ?
C14 H14C 1.0000 . ?
C15 H15G 0.9800 . ?
C15 H15H 0.9800 . ?
C15 H15I 0.9800 . ?
C16 H16G 0.9800 . ?
C16 H16H 0.9800 . ?
C16 H16I 0.9800 . ?
C17 C18 1.532(4) . ?
C17 C19 1.531(4) . ?
C17 H17C 1.0000 . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C19 H19G 0.9800 . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1NA Br1 0.84(3) 2.69(3) 3.479(3) 156(3) .
N1 H1N Br1A 0.87(3) 2.71(3) 3.514(3) 156(2) .
N1B H1NB Br1B 0.93(3) 2.79(3) 3.568(3) 142(3) 2_676
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
C2A C1A Ni2 N1A -177.3(3) . . . . ?
C6A C1A Ni2 N1A 5.7(2) . . . . ?
C2A C1A Ni2 P1A -2.3(2) . . . . ?
C6A C1A Ni2 P1A -179.3(2) . . . . ?
C17A P1A O1A C2A -125.0(2) . . . . ?
C14A P1A O1A C2A 123.9(2) . . . . ?
Ni2 P1A O1A C2A -0.8(2) . . . . ?
C6A C1A C2A C3A -1.0(5) . . . . ?
Ni2 C1A C2A C3A -178.1(2) . . . . ?
C6A C1A C2A O1A 179.5(3) . . . . ?
Ni2 C1A C2A O1A 2.4(4) . . . . ?
P1A O1A C2A C3A 179.7(2) . . . . ?
P1A O1A C2A C1A -0.8(3) . . . . ?
C1A C2A C3A C4A 0.8(5) . . . . ?
O1A C2A C3A C4A -179.8(3) . . . . ?
C2A C3A C4A C5A 0.4(5) . . . . ?
C3A C4A C5A C6A -1.2(5) . . . . ?
C4A C5A C6A C1A 0.9(4) . . . . ?
C4A C5A C6A C7A 176.5(3) . . . . ?
C2A C1A C6A C5A 0.2(4) . . . . ?
Ni2 C1A C6A C5A 177.4(2) . . . . ?
C2A C1A C6A C7A -175.9(3) . . . . ?
Ni2 C1A C6A C7A 1.3(3) . . . . ?
C8A N1A C7A C6A -108.3(3) . . . . ?
Ni2 N1A C7A C6A 14.2(3) . . . . ?
C5A C6A C7A N1A 173.9(3) . . . . ?
C1A C6A C7A N1A -10.3(3) . . . . ?
C7A N1A C8A C9A -115.0(3) . . . . ?
Ni2 N1A C8A C9A 120.0(3) . . . . ?
C7A N1A C8A C13A 66.3(3) . . . . ?
Ni2 N1A C8A C13A -58.7(3) . . . . ?
C13A C8A C9A C10A 0.5(5) . . . . ?
N1A C8A C9A C10A -178.2(3) . . . . ?
C8A C9A C10A C11A 0.2(5) . . . . ?
C9A C10A C11A C12A -0.8(5) . . . . ?
C10A C11A C12A C13A 0.8(5) . . . . ?
C9A C8A C13A C12A -0.4(4) . . . . ?
N1A C8A C13A C12A 178.3(3) . . . . ?
C11A C12A C13A C8A -0.2(5) . . . . ?
O1A P1A C14A C15A -73.5(3) . . . . ?
C17A P1A C14A C15A 179.6(3) . . . . ?
Ni2 P1A C14A C15A 43.1(3) . . . . ?
O1A P1A C14A C16A 161.4(2) . . . . ?
C17A P1A C14A C16A 54.5(3) . . . . ?
Ni2 P1A C14A C16A -82.0(3) . . . . ?
O1A P1A C17A C18A 74.3(3) . . . . ?
C14A P1A C17A C18A 179.5(3) . . . . ?
Ni2 P1A C17A C18A -43.3(3) . . . . ?
O1A P1A C17A C19A -49.4(3) . . . . ?
C14A P1A C17A C19A 55.7(3) . . . . ?
Ni2 P1A C17A C19A -167.0(2) . . . . ?
C6B C1B C2B C3B -0.2(4) . . . . ?
Ni3 C1B C2B C3B 176.5(2) . . . . ?
C6B C1B C2B O1B -178.4(2) . . . . ?
Ni3 C1B C2B O1B -1.7(4) . . . . ?
C2B C1B Ni3 N1B 174.9(3) . . . . ?
C6B C1B Ni3 N1B -8.4(2) . . . . ?
C2B C1B Ni3 P1B 0.6(2) . . . . ?
C6B C1B Ni3 P1B 177.3(2) . . . . ?
C1B C2B O1B P1B 1.9(3) . . . . ?
C3B C2B O1B P1B -176.3(2) . . . . ?
C14B P1B O1B C2B -124.2(2) . . . . ?
C17B P1B O1B C2B 126.2(2) . . . . ?
Ni3 P1B O1B C2B -1.42(19) . . . . ?
C1B C2B C3B C4B 0.9(5) . . . . ?
O1B C2B C3B C4B 179.0(3) . . . . ?
C2B C3B C4B C5B -1.3(5) . . . . ?
C3B C4B C5B C6B 1.1(5) . . . . ?
C4B C5B C6B C1B -0.4(5) . . . . ?
C4B C5B C6B C7B -175.3(3) . . . . ?
C2B C1B C6B C5B -0.1(4) . . . . ?
Ni3 C1B C6B C5B -177.0(2) . . . . ?
C2B C1B C6B C7B 175.3(3) . . . . ?
Ni3 C1B C6B C7B -1.6(3) . . . . ?
C8B N1B C7B C6B 106.1(3) . . . . ?
Ni3 N1B C7B C6B -20.2(3) . . . . ?
C5B C6B C7B N1B -170.1(3) . . . . ?
C1B C6B C7B N1B 14.7(4) . . . . ?
C7B N1B C8B C9B -66.6(4) . . . . ?
Ni3 N1B C8B C9B 59.1(3) . . . . ?
C7B N1B C8B C13B 111.7(3) . . . . ?
Ni3 N1B C8B C13B -122.7(3) . . . . ?
C13B C8B C9B C10B -0.8(5) . . . . ?
N1B C8B C9B C10B 177.5(3) . . . . ?
C8B C9B C10B C11B 0.6(5) . . . . ?
C9B C10B C11B C12B 0.2(5) . . . . ?
C10B C11B C12B C13B -0.7(6) . . . . ?
C9B C8B C13B C12B 0.2(5) . . . . ?
N1B C8B C13B C12B -178.0(3) . . . . ?
C11B C12B C13B C8B 0.5(6) . . . . ?
O1B P1B C14B C16B -41.5(3) . . . . ?
C17B P1B C14B C16B 63.5(3) . . . . ?
Ni3 P1B C14B C16B -158.5(3) . . . . ?
O1B P1B C14B C15B 83.3(3) . . . . ?
C17B P1B C14B C15B -171.7(3) . . . . ?
Ni3 P1B C14B C15B -33.7(3) . . . . ?
O1B P1B C17B C19B -67.8(2) . . . . ?
C14B P1B C17B C19B -174.7(2) . . . . ?
Ni3 P1B C17B C19B 50.1(3) . . . . ?
O1B P1B C17B C18B 167.5(3) . . . . ?
C14B P1B C17B C18B 60.5(3) . . . . ?
Ni3 P1B C17B C18B -74.7(3) . . . . ?
C14 P1 O1 C2 131.4(2) . . . . ?
C17 P1 O1 C2 -117.3(2) . . . . ?
Ni1 P1 O1 C2 4.83(19) . . . . ?
N1 Ni1 C1 C2 179.1(2) . . . . ?
P1 Ni1 C1 C2 4.1(2) . . . . ?
N1 Ni1 C1 C6 -3.0(2) . . . . ?
P1 Ni1 C1 C6 -178.0(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
Ni1 C1 C2 C3 177.7(2) . . . . ?
C6 C1 C2 O1 -179.9(2) . . . . ?
Ni1 C1 C2 O1 -2.0(4) . . . . ?
P1 O1 C2 C3 178.0(2) . . . . ?
P1 O1 C2 C1 -2.3(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
O1 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
Ni1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C7 177.6(2) . . . . ?
Ni1 C1 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 N1 -176.9(3) . . . . ?
C1 C6 C7 N1 4.9(3) . . . . ?
C8 N1 C7 C6 115.7(3) . . . . ?
Ni1 N1 C7 C6 -7.0(3) . . . . ?
C7 N1 C8 C13 -67.4(3) . . . . ?
Ni1 N1 C8 C13 57.6(3) . . . . ?
C7 N1 C8 C9 113.1(3) . . . . ?
Ni1 N1 C8 C9 -121.8(3) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
N1 C8 C13 C12 -179.1(3) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
O1 P1 C14 C16 52.8(2) . . . . ?
C17 P1 C14 C16 -52.4(3) . . . . ?
Ni1 P1 C14 C16 171.27(18) . . . . ?
O1 P1 C14 C15 -70.3(2) . . . . ?
C17 P1 C14 C15 -175.5(2) . . . . ?
Ni1 P1 C14 C15 48.2(3) . . . . ?
O1 P1 C17 C18 -161.5(2) . . . . ?
C14 P1 C17 C18 -55.1(3) . . . . ?
Ni1 P1 C17 C18 82.8(2) . . . . ?
O1 P1 C17 C19 74.1(2) . . . . ?
C14 P1 C17 C19 -179.5(2) . . . . ?
Ni1 P1 C17 C19 -41.6(3) . . . . ?
