#------------------------------------------------------------------------------
#$Date: 2021-11-17 10:46:23 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565281.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_1565281
loop_
_publ_author_name
'Madera, Justin'
'Slattery, Megan'
'Arman, Hadi D.'
'Tonzetich, Zachary J.'
_publ_section_title
;
 Suzuki-Miyaura coupling catalyzed by a Ni(II) PNP pincer complex: Scope
 and mechanistic insights
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119457
_journal_paper_doi               10.1016/j.ica.2020.119457
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C37 H33 N Ni O P2'
_chemical_formula_sum            'C37 H33 N Ni O P2'
_chemical_formula_weight         628.29
_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     dual
_cell_angle_alpha                80.8730(10)
_cell_angle_beta                 82.6050(10)
_cell_angle_gamma                65.372(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1764(2)
_cell_length_b                   10.2678(2)
_cell_length_c                   17.9622(3)
_cell_measurement_reflns_used    21606
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.4100
_cell_measurement_theta_min      2.5680
_cell_volume                     1515.29(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -28.00  94.00   1.00   15.00    --    4.20  72.00-180.00  122
  2  ω    -97.00  25.00   1.00   15.00    --   -7.60 -72.00-150.00  122
  3  ω    -32.00  82.00   1.00   15.00    --   -7.60  38.00 -30.00  114
  4  ω    -97.00  17.00   1.00   15.00    --   -7.60 -38.00  30.00  114
  5  ω    -32.00  82.00   1.00   15.00    --   -7.60  38.00   0.00  114
  6  ω    -37.00  82.00   1.00   15.00    --   -7.60  57.00  60.00  119
  7  ω    -37.00  82.00   1.00   15.00    --   -7.60  57.00-120.00  119
  8  ω    -97.00  22.00   1.00   15.00    --   -7.60 -57.00 -60.00  119
  9  ω    -40.00  82.00   1.00   15.00    --   -7.60  72.00 -60.00  122
 10  ω    -37.00  82.00   1.00   15.00    --   -7.60  57.00 150.00  119
 11  ω    -37.00  21.00   1.00   15.00    --   -7.60  57.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0677354000
_diffrn_orient_matrix_UB_12      0.0102623000
_diffrn_orient_matrix_UB_13      -0.0190391000
_diffrn_orient_matrix_UB_21      -0.0165964000
_diffrn_orient_matrix_UB_22      -0.0503202000
_diffrn_orient_matrix_UB_23      0.0277616000
_diffrn_orient_matrix_UB_31      -0.0490107000
_diffrn_orient_matrix_UB_32      0.0567177000
_diffrn_orient_matrix_UB_33      0.0217766000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0208
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53105
_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         25.496
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0326
_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)+(0.0341P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5597
_reflns_number_total             5637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-504-119457.cif
_cod_data_source_block           cd1816
_cod_database_code               1565281
_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_max   0.926
_shelx_estimated_absorpt_t_min   0.800
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C36(H36), C32(H32), C35(H35), C20(H20), C3(H3), C26(H26), C2(H2),
 C24(H24), C27(H27), C13(H13), C7(H7), C15(H15), C11(H11), C30(H30), C10(H10),
 C23(H23), C8(H8), C22(H22), C17(H17), C9(H9), C14(H14), C21(H21), C29(H29),
 C16(H16), C28(H28)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
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 0.54594(3) 0.54060(2) 0.23570(2) 0.01005(8) Uani 1 1 d . . . . .
P1 P 0.42409(6) 0.76258(5) 0.26068(3) 0.01078(11) Uani 1 1 d . . . . .
P2 P 0.66943(6) 0.30829(5) 0.25680(3) 0.01221(11) Uani 1 1 d . . . . .
O1 O -0.00747(17) 0.59809(16) 0.05779(8) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.71075(18) 0.53706(16) 0.28987(9) 0.0123(3) Uani 1 1 d . . . . .
C34 C 0.1147(2) 0.5775(2) 0.10187(11) 0.0138(4) Uani 1 1 d . . . . .
C31 C 0.3752(2) 0.54876(19) 0.18166(11) 0.0130(4) Uani 1 1 d . . . . .
C33 C 0.1122(2) 0.54080(19) 0.17956(11) 0.0142(4) Uani 1 1 d . . . . .
H33 H 0.023543 0.525051 0.206299 0.017 Uiso 1 1 calc R . . . .
C36 C 0.3742(2) 0.5835(2) 0.10285(11) 0.0157(4) Uani 1 1 d . . . . .
H36 H 0.463423 0.597537 0.075693 0.019 Uiso 1 1 calc R . . . .
C32 C 0.2414(2) 0.52732(19) 0.21792(11) 0.0134(4) Uani 1 1 d . . . . .
H32 H 0.238392 0.502415 0.271165 0.016 Uiso 1 1 calc R . . . .
C4 C 0.8460(2) 0.4174(2) 0.31160(10) 0.0134(4) Uani 1 1 d . . . . .
C25 C 0.7070(2) 0.1711(2) 0.19547(11) 0.0150(4) Uani 1 1 d . . . . .
C6 C 0.3238(2) 0.92119(19) 0.19490(10) 0.0127(4) Uani 1 1 d . . . . .
C19 C 0.5702(2) 0.25287(19) 0.34260(11) 0.0136(4) Uani 1 1 d . . . . .
C35 C 0.2468(2) 0.5979(2) 0.06340(11) 0.0166(4) Uani 1 1 d . . . . .
H35 H 0.249609 0.621743 0.010075 0.020 Uiso 1 1 calc R . . . .
C12 C 0.2740(2) 0.7716(2) 0.33928(10) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.7117(2) 0.6516(2) 0.32038(10) 0.0134(4) Uani 1 1 d . . . . .
C20 C 0.6035(3) 0.2671(2) 0.41386(11) 0.0210(4) Uani 1 1 d . . . . .
H20 H 0.684177 0.300207 0.418188 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8686(2) 0.2790(2) 0.28459(11) 0.0168(4) Uani 1 1 d . . . . .
H18A H 0.904986 0.197908 0.325439 0.020 Uiso 1 1 calc R . . . .
H18B H 0.949094 0.257045 0.240924 0.020 Uiso 1 1 calc R . . . .
C3 C 0.9312(2) 0.4563(2) 0.35502(11) 0.0164(4) Uani 1 1 d . . . . .
H3 H 1.029040 0.394533 0.377107 0.020 Uiso 1 1 calc R . . . .
C26 C 0.7905(2) 0.0256(2) 0.22126(11) 0.0178(4) Uani 1 1 d . . . . .
H26 H 0.823351 -0.001838 0.271489 0.021 Uiso 1 1 calc R . . . .
C2 C 0.8456(2) 0.6058(2) 0.36053(11) 0.0163(4) Uani 1 1 d . . . . .
H2 H 0.875011 0.663430 0.386920 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5785(2) 0.7966(2) 0.30098(11) 0.0148(4) Uani 1 1 d . . . . .
H5A H 0.619202 0.857770 0.263743 0.018 Uiso 1 1 calc R . . . .
H5B H 0.532948 0.846219 0.346839 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4499(2) 0.2057(2) 0.33780(11) 0.0170(4) Uani 1 1 d . . . . .
H24 H 0.423814 0.197902 0.289668 0.020 Uiso 1 1 calc R . . . .
C27 C 0.8256(2) -0.0791(2) 0.17326(12) 0.0209(4) Uani 1 1 d . . . . .
H27 H 0.882811 -0.178067 0.190716 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2927(2) 0.6463(2) 0.38817(11) 0.0169(4) Uani 1 1 d . . . . .
H13 H 0.378943 0.557523 0.378266 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3651(3) 1.0393(2) 0.18275(12) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.450198 1.037686 0.208429 0.025 Uiso 1 1 calc R . . . .
C15 C 0.0598(2) 0.7788(2) 0.46521(11) 0.0221(4) Uani 1 1 d . . . . .
H15 H -0.013152 0.781580 0.508194 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2011(2) 0.9244(2) 0.15537(11) 0.0168(4) Uani 1 1 d . . . . .
H11 H 0.172435 0.844187 0.162461 0.020 Uiso 1 1 calc R . . . .
C30 C 0.6592(2) 0.2101(2) 0.12183(11) 0.0186(4) Uani 1 1 d . . . . .
H30 H 0.602398 0.308892 0.104026 0.022 Uiso 1 1 calc R . . . .
C37 C -0.1404(2) 0.5699(2) 0.09431(12) 0.0209(4) Uani 1 1 d . . . . .
H37A H -0.217177 0.586185 0.057021 0.031 Uiso 1 1 calc GR . . . .
H37B H -0.193219 0.634625 0.133360 0.031 Uiso 1 1 calc GR . . . .
H37C H -0.102307 0.469550 0.117653 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.1203(2) 1.0451(2) 0.10543(11) 0.0195(4) Uani 1 1 d . . . . .
H10 H 0.036719 1.046650 0.078657 0.023 Uiso 1 1 calc R . . . .
C23 C 0.3678(2) 0.1702(2) 0.40259(12) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.287679 0.136229 0.398644 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2824(3) 1.1600(2) 0.13315(13) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.309951 1.240870 0.125968 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4022(3) 0.1841(2) 0.47300(12) 0.0238(5) Uani 1 1 d . . . . .
H22 H 0.345753 0.160096 0.517392 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1458(2) 0.9000(2) 0.35424(11) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.131290 0.986056 0.321432 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1608(2) 1.1623(2) 0.09456(11) 0.0203(4) Uani 1 1 d . . . . .
H9 H 0.105011 1.244379 0.060563 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1865(3) 0.6504(2) 0.45110(11) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.200907 0.564889 0.484405 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5197(3) 0.2333(3) 0.47816(12) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.542924 0.243938 0.526331 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6943(3) 0.1047(2) 0.07415(12) 0.0226(5) Uani 1 1 d . . . . .
H29 H 0.661362 0.131470 0.023946 0.027 Uiso 1 1 calc R . . . .
C16 C 0.0389(3) 0.9032(2) 0.41686(12) 0.0275(5) Uani 1 1 d . . . . .
H16 H -0.048841 0.991280 0.426491 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7775(3) -0.0395(2) 0.10019(12) 0.0242(5) Uani 1 1 d . . . . .
H28 H 0.801446 -0.111402 0.067688 0.029 Uiso 1 1 calc R . . . .
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'
P P 0.1023 0.0942 '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'
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
P2 Ni1 P1 158.24(2) . .
N1 Ni1 P1 84.22(5) . .
N1 Ni1 P2 83.05(5) . .
N1 Ni1 C31 178.55(7) . .
C31 Ni1 P1 94.36(5) . .
C31 Ni1 P2 98.21(5) . .
C6 P1 Ni1 127.06(6) . .
C6 P1 C12 104.47(8) . .
C6 P1 C5 106.29(9) . .
C12 P1 Ni1 108.64(6) . .
C12 P1 C5 104.16(9) . .
C5 P1 Ni1 104.19(6) . .
C25 P2 Ni1 129.69(7) . .
C25 P2 C19 104.05(9) . .
C25 P2 C18 105.68(9) . .
C19 P2 Ni1 106.32(6) . .
C19 P2 C18 104.75(9) . .
C18 P2 Ni1 104.11(6) . .
C34 O1 C37 117.33(15) . .
C4 N1 Ni1 126.48(13) . .
C1 N1 Ni1 126.09(12) . .
C1 N1 C4 107.24(15) . .
O1 C34 C33 124.67(17) . .
O1 C34 C35 115.62(16) . .
C33 C34 C35 119.71(17) . .
C36 C31 Ni1 121.38(14) . .
C32 C31 Ni1 122.54(14) . .
C32 C31 C36 116.01(17) . .
C34 C33 H33 120.5 . .
C34 C33 C32 119.09(18) . .
C32 C33 H33 120.5 . .
C31 C36 H36 119.0 . .
C35 C36 C31 122.01(18) . .
C35 C36 H36 119.0 . .
C31 C32 H32 118.5 . .
C33 C32 C31 123.06(17) . .
C33 C32 H32 118.5 . .
N1 C4 C18 116.21(16) . .
C3 C4 N1 109.25(17) . .
C3 C4 C18 134.54(17) . .
C26 C25 P2 119.83(15) . .
C30 C25 P2 120.52(15) . .
C30 C25 C26 119.60(18) . .
C7 C6 P1 122.44(15) . .
C11 C6 P1 118.70(14) . .
C11 C6 C7 118.85(17) . .
C20 C19 P2 121.10(15) . .
C24 C19 P2 120.09(15) . .
C24 C19 C20 118.62(18) . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.10(18) . .
C36 C35 H35 119.9 . .
C13 C12 P1 118.82(14) . .
C17 C12 P1 122.31(15) . .
C17 C12 C13 118.80(18) . .
N1 C1 C5 116.80(16) . .
C2 C1 N1 109.58(16) . .
C2 C1 C5 133.53(18) . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4(2) . .
C21 C20 H20 119.8 . .
P2 C18 H18A 110.7 . .
P2 C18 H18B 110.7 . .
C4 C18 P2 105.38(13) . .
C4 C18 H18A 110.7 . .
C4 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
C4 C3 H3 126.5 . .
C4 C3 C2 107.07(17) . .
C2 C3 H3 126.5 . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.90(19) . .
C27 C26 H26 120.1 . .
C1 C2 C3 106.86(17) . .
C1 C2 H2 126.6 . .
C3 C2 H2 126.6 . .
P1 C5 H5A 110.4 . .
P1 C5 H5B 110.4 . .
C1 C5 P1 106.52(13) . .
C1 C5 H5A 110.4 . .
C1 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
C19 C24 H24 119.7 . .
C23 C24 C19 120.66(19) . .
C23 C24 H24 119.7 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.15(19) . .
C28 C27 H27 119.9 . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.59(18) . .
C14 C13 H13 119.7 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.48(19) . .
C8 C7 H7 119.8 . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.07(19) . .
C16 C15 H15 120.0 . .
C6 C11 H11 119.9 . .
C6 C11 C10 120.12(18) . .
C10 C11 H11 119.9 . .
C25 C30 H30 119.9 . .
C25 C30 C29 120.20(19) . .
C29 C30 H30 119.9 . .
O1 C37 H37A 109.5 . .
O1 C37 H37B 109.5 . .
O1 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C11 C10 H10 119.7 . .
C9 C10 C11 120.54(19) . .
C9 C10 H10 119.7 . .
C24 C23 H23 119.9 . .
C22 C23 C24 120.3(2) . .
C22 C23 H23 119.9 . .
C7 C8 H8 119.9 . .
C9 C8 C7 120.19(19) . .
C9 C8 H8 119.9 . .
C23 C22 H22 120.3 . .
C23 C22 C21 119.4(2) . .
C21 C22 H22 120.3 . .
C12 C17 H17 119.8 . .
C16 C17 C12 120.39(19) . .
C16 C17 H17 119.8 . .
C10 C9 H9 120.1 . .
C8 C9 C10 119.79(18) . .
C8 C9 H9 120.1 . .
C13 C14 H14 120.0 . .
C15 C14 C13 119.92(19) . .
C15 C14 H14 120.0 . .
C20 C21 C22 120.6(2) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C30 C29 H29 120.1 . .
C28 C29 C30 119.8(2) . .
C28 C29 H29 120.1 . .
C15 C16 C17 120.2(2) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C27 C28 C29 120.33(19) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1720(5) .
Ni1 P2 2.1653(5) .
Ni1 N1 1.8860(16) .
Ni1 C31 1.9129(19) .
P1 C6 1.8210(18) .
P1 C12 1.8256(19) .
P1 C5 1.8464(19) .
P2 C25 1.8186(19) .
P2 C19 1.8222(19) .
P2 C18 1.846(2) .
O1 C34 1.381(2) .
O1 C37 1.425(2) .
N1 C4 1.380(2) .
N1 C1 1.377(2) .
C34 C33 1.386(3) .
C34 C35 1.393(3) .
C31 C36 1.404(3) .
C31 C32 1.398(3) .
C33 H33 0.9500 .
C33 C32 1.394(3) .
C36 H36 0.9500 .
C36 C35 1.388(3) .
C32 H32 0.9500 .
C4 C18 1.498(3) .
C4 C3 1.377(3) .
C25 C26 1.397(3) .
C25 C30 1.392(3) .
C6 C7 1.393(3) .
C6 C11 1.393(3) .
C19 C20 1.397(3) .
C19 C24 1.394(3) .
C35 H35 0.9500 .
C12 C13 1.397(3) .
C12 C17 1.390(3) .
C1 C2 1.375(3) .
C1 C5 1.503(3) .
C20 H20 0.9500 .
C20 C21 1.383(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C3 H3 0.9500 .
C3 C2 1.417(3) .
C26 H26 0.9500 .
C26 C27 1.392(3) .
C2 H2 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C24 H24 0.9500 .
C24 C23 1.387(3) .
C27 H27 0.9500 .
C27 C28 1.383(3) .
C13 H13 0.9500 .
C13 C14 1.388(3) .
C7 H7 0.9500 .
C7 C8 1.395(3) .
C15 H15 0.9500 .
C15 C14 1.381(3) .
C15 C16 1.382(3) .
C11 H11 0.9500 .
C11 C10 1.394(3) .
C30 H30 0.9500 .
C30 C29 1.393(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C10 H10 0.9500 .
C10 C9 1.380(3) .
C23 H23 0.9500 .
C23 C22 1.385(3) .
C8 H8 0.9500 .
C8 C9 1.377(3) .
C22 H22 0.9500 .
C22 C21 1.386(3) .
C17 H17 0.9500 .
C17 C16 1.389(3) .
C9 H9 0.9500 .
C14 H14 0.9500 .
C21 H21 0.9500 .
C29 H29 0.9500 .
C29 C28 1.387(3) .
C16 H16 0.9500 .
C28 H28 0.9500 .
