#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:32:57 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575233.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_1575233
loop_
_publ_author_name
'Sabharwal, Gazal'
'Dwivedi, Khilesh C.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Multifunctional PNN-NiII pincer catalyst for C--C and C--N bond formation
 via alkylation, cross-coupling, and hydroamination reactions
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5275
_journal_page_last               5284
_journal_paper_doi               10.1039/D5CY00718F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C25 H20 Cl N2 Ni O P)'
_chemical_formula_sum            'C50 H40 Cl2 N4 Ni2 O2 P2'
_chemical_formula_weight         979.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2025-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.271(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2233(7)
_cell_length_b                   11.5814(5)
_cell_length_c                   25.9382(15)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.2540
_cell_measurement_theta_min      1.9150
_cell_volume                     4513.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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  φ    150.27 334.27   1.00    5.00  13.01 -15.82 -31.50    --   184
  2  ω   -115.72  16.28   1.00    5.00    --  -15.82 -59.25 173.08  132
  3  ω   -115.72  16.28   1.00    5.00    --  -15.82 -59.25  20.08  132
  4  ω   -115.72  16.28   1.00    5.00    --  -15.82 -59.25-135.92  132
  5  φ   -154.56  77.44   1.00    5.00  75.04 -15.82  31.50    --   232
  6  φ    168.08 352.08   1.00    5.00  16.40 -15.82 -59.25    --   184
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102273000
_diffrn_orient_matrix_UB_12      -0.0384500000
_diffrn_orient_matrix_UB_13      -0.0214187000
_diffrn_orient_matrix_UB_21      0.0071444000
_diffrn_orient_matrix_UB_22      -0.0476361000
_diffrn_orient_matrix_UB_23      0.0173321000
_diffrn_orient_matrix_UB_31      -0.0455311000
_diffrn_orient_matrix_UB_32      0.0011013000
_diffrn_orient_matrix_UB_33      0.0029414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1726
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.591
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0642
_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)+(0.0670P)²+6.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5237
_reflns_number_total             7938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cy00718f2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 1575233--1575235.cif.'
_cod_database_code               1575233
_shelx_shelxl_version_number     2018/3
_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   0.586
_shelx_estimated_absorpt_t_min   0.436
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C31(H31A,H31B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C46(H46), C19(H19), C9(H9), C34(H34), C2(H2), C44(H44), C10(H10),
 C11(H11), C1(H1), C15(H15), C4(H4), C50(H50), C40(H40), C37(H37), C48(H48),
 C47(H47), C18(H18), C3(H3), C21(H21), C26(H26), C41(H41), C25(H25), C49(H49),
 C35(H35), C27(H27), C17(H17), C36(H36), C42(H42), C43(H43), C29(H29), C16(H16),
  C23(H23), C22(H22), C24(H24), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ni2 Ni 0.88797(4) 0.23284(6) 0.63330(3) 0.0357(2) Uani 1 1 d . . . . .
Ni1 Ni 0.68568(4) 0.46679(6) 0.38753(3) 0.0367(2) Uani 1 1 d . . . . .
Cl2 Cl 1.02579(9) 0.20614(12) 0.62385(6) 0.0449(4) Uani 1 1 d . . . . .
P2 P 0.87166(9) 0.06202(12) 0.66356(6) 0.0361(4) Uani 1 1 d . . . . .
Cl1 Cl 0.81052(10) 0.44516(13) 0.35640(7) 0.0500(4) Uani 1 1 d . . . . .
P1 P 0.67675(9) 0.28383(12) 0.39868(6) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.4343(2) 0.4589(3) 0.42945(16) 0.0440(10) Uani 1 1 d . . . . .
O2 O 0.6240(2) 0.2485(3) 0.65266(17) 0.0500(11) Uani 1 1 d . . . . .
N1 N 0.6827(3) 0.6325(4) 0.37556(19) 0.0385(12) Uani 1 1 d . . . . .
N4 N 0.7654(3) 0.2562(4) 0.63282(18) 0.0344(11) Uani 1 1 d . . . . .
N2 N 0.5707(3) 0.4879(4) 0.40376(18) 0.0358(11) Uani 1 1 d . . . . .
N3 N 0.8843(3) 0.3858(4) 0.6026(2) 0.0419(12) Uani 1 1 d . . . . .
C13 C 0.6130(3) 0.2476(5) 0.4500(2) 0.0358(13) Uani 1 1 d . . . . .
C7 C 0.5144(4) 0.4294(5) 0.4295(2) 0.0374(13) Uani 1 1 d . . . . .
C12 C 0.6295(4) 0.1431(5) 0.4778(2) 0.0424(15) Uani 1 1 d . . . . .
H12 H 0.674000 0.091996 0.469521 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7050(4) 0.2221(5) 0.6624(2) 0.0390(14) Uani 1 1 d . . . . .
C39 C 0.9675(4) -0.0260(5) 0.6899(2) 0.0398(14) Uani 1 1 d . . . . .
C5 C 0.5998(3) 0.6754(5) 0.3671(2) 0.0372(14) Uani 1 1 d . . . . .
C30 C 0.8001(4) 0.4179(5) 0.5810(2) 0.0420(15) Uani 1 1 d . . . . .
C6 C 0.5290(3) 0.5895(4) 0.3742(2) 0.0361(13) Uani 1 1 d . . . . .
H6A H 0.485178 0.625617 0.393537 0.043 Uiso 1 1 calc R U . . .
H6B H 0.497408 0.564453 0.339650 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7356(4) 0.1529(5) 0.7111(2) 0.0398(14) Uani 1 1 d . . . . .
C8 C 0.5457(3) 0.3232(5) 0.4616(2) 0.0355(13) Uani 1 1 d . . . . .
C31 C 0.7297(4) 0.3304(5) 0.5871(2) 0.0405(14) Uani 1 1 d . . . . .
H31A H 0.674508 0.369641 0.593232 0.049 Uiso 1 1 calc R U . . .
H31B H 0.715855 0.282923 0.555115 0.049 Uiso 1 1 calc R U . . .
C38 C 0.8079(4) 0.0749(5) 0.7169(2) 0.0383(14) Uani 1 1 d . . . . .
C20 C 0.6195(4) 0.2072(5) 0.3414(2) 0.0406(14) Uani 1 1 d . . . . .
C46 C 0.8229(4) -0.0166(5) 0.5618(2) 0.0411(14) Uani 1 1 d . . . . .
H46 H 0.864759 0.038804 0.553916 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8381(4) 0.2696(5) 0.4637(2) 0.0448(15) Uani 1 1 d . . . . .
H19 H 0.817553 0.337843 0.478196 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4990(4) 0.2915(5) 0.5014(2) 0.0389(14) Uani 1 1 d . . . . .
H9 H 0.453510 0.340962 0.509712 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8063(3) -0.0265(5) 0.6132(2) 0.0388(14) Uani 1 1 d . . . . .
C14 C 0.7845(4) 0.2144(5) 0.4211(2) 0.0386(14) Uani 1 1 d . . . . .
C34 C 0.6864(4) 0.1633(5) 0.7522(2) 0.0452(15) Uani 1 1 d . . . . .
H34 H 0.635474 0.211955 0.748127 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7382(4) 0.8194(5) 0.3567(3) 0.0528(18) Uani 1 1 d . . . . .
H2 H 0.787516 0.868059 0.353890 0.063 Uiso 1 1 calc R U . . .
C44 C 0.9735(4) -0.1427(5) 0.6787(2) 0.0460(15) Uani 1 1 d . . . . .
H44 H 0.927000 -0.178889 0.655515 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5170(4) 0.1904(5) 0.5292(2) 0.0438(15) Uani 1 1 d . . . . .
H10 H 0.485294 0.172334 0.556794 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5820(4) 0.1143(5) 0.5167(2) 0.0447(15) Uani 1 1 d . . . . .
H11 H 0.593106 0.043323 0.534934 0.054 Uiso 1 1 calc R U . . .
C1 C 0.7514(4) 0.7044(5) 0.3708(3) 0.0474(16) Uani 1 1 d . . . . .
H1 H 0.810436 0.675044 0.377289 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8154(4) 0.1171(5) 0.3994(3) 0.0506(16) Uani 1 1 d . . . . .
H15 H 0.779549 0.080243 0.370728 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5818(4) 0.7898(5) 0.3517(2) 0.0434(15) Uani 1 1 d . . . . .
H4 H 0.522199 0.817203 0.344733 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7432(4) -0.1082(5) 0.6240(3) 0.0464(16) Uani 1 1 d . . . . .
H50 H 0.731129 -0.116746 0.658609 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0377(4) 0.0269(6) 0.7237(2) 0.0503(16) Uani 1 1 d . . . . .
H40 H 1.035300 0.107007 0.731241 0.060 Uiso 1 1 calc R U . . .
C37 C 0.8304(4) 0.0116(5) 0.7635(2) 0.0482(16) Uani 1 1 d . . . . .
H37 H 0.877962 -0.042412 0.767042 0.058 Uiso 1 1 calc R U . . .
C48 C 0.7161(4) -0.1654(6) 0.5337(3) 0.0539(17) Uani 1 1 d . . . . .
H48 H 0.685095 -0.212011 0.506570 0.065 Uiso 1 1 calc R U . . .
C47 C 0.7789(4) -0.0867(5) 0.5220(3) 0.0503(16) Uani 1 1 d . . . . .
H47 H 0.791818 -0.080669 0.487464 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9209(4) 0.2238(6) 0.4844(3) 0.0533(17) Uani 1 1 d . . . . .
H18 H 0.956455 0.258826 0.513648 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6521(4) 0.8624(6) 0.3466(3) 0.0555(18) Uani 1 1 d . . . . .
H3 H 0.641588 0.940665 0.336446 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6573(4) 0.2027(6) 0.2960(3) 0.0533(17) Uani 1 1 d . . . . .
H21 H 0.713280 0.238497 0.295383 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9530(4) 0.4592(5) 0.5989(3) 0.0527(18) Uani 1 1 d . . . . .
H26 H 1.011483 0.436652 0.613984 0.063 Uiso 1 1 calc R U . . .
C41 C 1.1105(4) -0.0389(7) 0.7462(3) 0.063(2) Uani 1 1 d . . . . .
H41 H 1.157498 -0.004019 0.769539 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5365(4) 0.1566(6) 0.3412(3) 0.0534(17) Uani 1 1 d . . . . .
H25 H 0.509486 0.158624 0.371741 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6977(4) -0.1774(5) 0.5834(3) 0.0571(19) Uani 1 1 d . . . . .
H49 H 0.654638 -0.231899 0.590521 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7109(4) 0.1039(6) 0.7986(3) 0.0556(18) Uani 1 1 d . . . . .
H35 H 0.678540 0.114835 0.826625 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9414(5) 0.5644(5) 0.5742(3) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.990380 0.614689 0.573057 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9504(4) 0.1262(6) 0.4614(3) 0.0587(19) Uani 1 1 d . . . . .
H17 H 1.007433 0.095737 0.474879 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7828(4) 0.0283(6) 0.8043(3) 0.0596(19) Uani 1 1 d . . . . .
H36 H 0.799401 -0.012140 0.836270 0.072 Uiso 1 1 calc R U . . .
C42 C 1.1145(5) -0.1556(7) 0.7343(3) 0.063(2) Uani 1 1 d . . . . .
H42 H 1.164736 -0.199758 0.749402 0.075 Uiso 1 1 calc R U . . .
C43 C 1.0472(5) -0.2076(6) 0.7013(3) 0.063(2) Uani 1 1 d . . . . .
H43 H 1.050481 -0.287589 0.693604 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7832(4) 0.5230(5) 0.5548(3) 0.0569(19) Uani 1 1 d . . . . .
H29 H 0.724301 0.544708 0.540126 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8997(5) 0.0719(6) 0.4195(3) 0.0606(19) Uani 1 1 d . . . . .
H16 H 0.921331 0.005045 0.404445 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5319(5) 0.0975(6) 0.2510(3) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.502312 0.060525 0.220369 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6145(5) 0.1465(6) 0.2514(3) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.642337 0.141917 0.221233 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4922(5) 0.1021(7) 0.2953(3) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.435074 0.068779 0.294938 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8554(5) 0.5952(6) 0.5508(3) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.845864 0.665809 0.532077 0.089 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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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
P2 Ni2 Cl2 94.61(6) . . ?
N4 Ni2 Cl2 173.24(15) . . ?
N4 Ni2 P2 87.82(14) . . ?
N4 Ni2 N3 84.47(19) . . ?
N3 Ni2 Cl2 92.75(14) . . ?
N3 Ni2 P2 171.76(15) . . ?
P1 Ni1 Cl1 90.82(6) . . ?
N1 Ni1 Cl1 93.04(13) . . ?
N1 Ni1 P1 175.07(14) . . ?
N2 Ni1 Cl1 171.47(15) . . ?
N2 Ni1 P1 90.95(14) . . ?
N2 Ni1 N1 84.80(18) . . ?
C39 P2 Ni2 121.18(19) . . ?
C39 P2 C45 105.4(3) . . ?
C38 P2 Ni2 107.94(19) . . ?
C38 P2 C39 104.8(3) . . ?
C38 P2 C45 107.1(3) . . ?
C45 P2 Ni2 109.65(19) . . ?
C13 P1 Ni1 112.29(18) . . ?
C13 P1 C20 104.0(3) . . ?
C13 P1 C14 102.8(3) . . ?
C20 P1 Ni1 113.71(19) . . ?
C20 P1 C14 109.3(3) . . ?
C14 P1 Ni1 113.75(19) . . ?
C5 N1 Ni1 112.8(3) . . ?
C5 N1 C1 118.5(5) . . ?
C1 N1 Ni1 128.5(4) . . ?
C32 N4 Ni2 136.0(4) . . ?
C32 N4 C31 115.3(4) . . ?
C31 N4 Ni2 108.7(3) . . ?
C7 N2 Ni1 137.2(4) . . ?
C7 N2 C6 113.5(4) . . ?
C6 N2 Ni1 108.8(3) . . ?
C30 N3 Ni2 112.3(4) . . ?
C26 N3 Ni2 128.9(4) . . ?
C26 N3 C30 118.8(5) . . ?
C12 C13 P1 120.0(4) . . ?
C12 C13 C8 119.9(5) . . ?
C8 C13 P1 120.1(4) . . ?
O1 C7 N2 123.5(5) . . ?
O1 C7 C8 115.9(5) . . ?
N2 C7 C8 120.6(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
O2 C32 N4 123.4(5) . . ?
O2 C32 C33 117.3(5) . . ?
N4 C32 C33 119.2(5) . . ?
C44 C39 P2 122.9(5) . . ?
C44 C39 C40 119.0(5) . . ?
C40 C39 P2 118.1(5) . . ?
N1 C5 C6 114.3(5) . . ?
N1 C5 C4 122.2(5) . . ?
C4 C5 C6 123.5(5) . . ?
N3 C30 C31 114.4(5) . . ?
N3 C30 C29 121.6(5) . . ?
C29 C30 C31 124.1(5) . . ?
N2 C6 C5 109.4(4) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C38 C33 C32 124.1(5) . . ?
C34 C33 C32 117.4(5) . . ?
C34 C33 C38 118.5(5) . . ?
C13 C8 C7 124.0(5) . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 C7 117.8(5) . . ?
N4 C31 C30 107.3(5) . . ?
N4 C31 H31A 110.3 . . ?
N4 C31 H31B 110.3 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C33 C38 P2 118.3(4) . . ?
C37 C38 P2 121.6(4) . . ?
C37 C38 C33 120.1(5) . . ?
C21 C20 P1 119.9(5) . . ?
C21 C20 C25 118.6(6) . . ?
C25 C20 P1 121.4(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C45 121.2(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.0(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.1 . . ?
C46 C45 P2 118.3(4) . . ?
C46 C45 C50 118.6(6) . . ?
C50 C45 P2 123.1(5) . . ?
C19 C14 P1 115.0(4) . . ?
C15 C14 P1 125.2(5) . . ?
C15 C14 C19 119.8(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(6) . . ?
C35 C34 H34 119.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(7) . . ?
C16 C15 H15 119.8 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.2 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C49 C48 C47 121.6(6) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(6) . . ?
C48 C47 H47 120.5 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
N3 C26 H26 118.5 . . ?
N3 C26 C27 122.9(6) . . ?
C27 C26 H26 118.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.7(6) . . ?
C48 C49 H49 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(6) . . ?
C28 C27 H27 121.0 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 H17 119.0 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.6 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.7(7) . . ?
C42 C43 H43 120.1 . . ?
C30 C29 H29 120.9 . . ?
C30 C29 C28 118.2(6) . . ?
C28 C29 H29 120.9 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C27 C28 C29 120.5(6) . . ?
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
_geom_bond_publ_flag
Ni2 Cl2 2.1733(15) . ?
Ni2 P2 2.1575(16) . ?
Ni2 N4 1.884(4) . ?
Ni2 N3 1.940(5) . ?
Ni1 Cl1 2.1957(15) . ?
Ni1 P1 2.1459(16) . ?
Ni1 N1 1.944(4) . ?
Ni1 N2 1.881(4) . ?
P2 C39 1.820(6) . ?
P2 C38 1.819(6) . ?
P2 C45 1.825(6) . ?
P1 C13 1.820(5) . ?
P1 C20 1.827(6) . ?
P1 C14 1.836(6) . ?
O1 C7 1.266(6) . ?
O2 C32 1.256(6) . ?
N1 C5 1.341(7) . ?
N1 C1 1.358(7) . ?
N4 C32 1.347(7) . ?
N4 C31 1.494(7) . ?
N2 C7 1.350(7) . ?
N2 C6 1.490(6) . ?
N3 C30 1.365(7) . ?
N3 C26 1.363(7) . ?
C13 C12 1.410(7) . ?
C13 C8 1.415(7) . ?
C7 C8 1.519(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(8) . ?
C32 C33 1.505(8) . ?
C39 C44 1.388(8) . ?
C39 C40 1.409(8) . ?
C5 C6 1.498(7) . ?
C5 C4 1.399(8) . ?
C30 C31 1.501(8) . ?
C30 C29 1.397(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C33 C38 1.412(8) . ?
C33 C34 1.404(8) . ?
C8 C9 1.396(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C38 C37 1.409(8) . ?
C20 C21 1.392(8) . ?
C20 C25 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.401(8) . ?
C46 C47 1.396(8) . ?
C19 H19 0.9500 . ?
C19 C14 1.415(8) . ?
C19 C18 1.392(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C45 C50 1.408(8) . ?
C14 C15 1.375(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(8) . ?
C2 C3 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.398(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(8) . ?
C11 H11 0.9500 . ?
C1 H1 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.406(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.412(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(9) . ?
C48 C49 1.369(9) . ?
C47 H47 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(9) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.394(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.418(9) . ?
C49 H49 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(10) . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.366(10) . ?
C43 H43 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.398(9) . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.378(10) . ?
C23 C24 1.382(10) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
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
Ni2 P2 C39 C44 -136.4(4) . . . . ?
Ni2 P2 C39 C40 44.7(5) . . . . ?
Ni2 P2 C38 C33 40.5(5) . . . . ?
Ni2 P2 C38 C37 -138.0(5) . . . . ?
Ni2 P2 C45 C46 40.6(5) . . . . ?
Ni2 P2 C45 C50 -142.6(4) . . . . ?
Ni2 N4 C32 O2 -178.3(4) . . . . ?
Ni2 N4 C32 C33 4.4(8) . . . . ?
Ni2 N4 C31 C30 -37.1(5) . . . . ?
Ni2 N3 C30 C31 1.6(6) . . . . ?
Ni2 N3 C30 C29 -177.1(5) . . . . ?
Ni2 N3 C26 C27 177.5(5) . . . . ?
Ni1 P1 C13 C12 -153.4(4) . . . . ?
Ni1 P1 C13 C8 27.6(5) . . . . ?
Ni1 P1 C20 C21 66.2(5) . . . . ?
Ni1 P1 C20 C25 -111.2(5) . . . . ?
Ni1 P1 C14 C19 48.3(5) . . . . ?
Ni1 P1 C14 C15 -130.8(5) . . . . ?
Ni1 N1 C5 C6 5.9(6) . . . . ?
Ni1 N1 C5 C4 -172.3(5) . . . . ?
Ni1 N1 C1 C2 172.9(5) . . . . ?
Ni1 N2 C7 O1 -171.5(4) . . . . ?
Ni1 N2 C7 C8 9.6(9) . . . . ?
Ni1 N2 C6 C5 -31.5(5) . . . . ?
P2 Ni2 N4 C32 33.7(5) . . . . ?
P2 Ni2 N4 C31 -145.5(3) . . . . ?
P2 C39 C44 C43 -177.9(5) . . . . ?
P2 C39 C40 C41 177.6(5) . . . . ?
P2 C38 C37 C36 176.7(5) . . . . ?
P2 C45 C50 C49 -177.2(4) . . . . ?
P1 Ni1 N2 C7 21.3(6) . . . . ?
P1 Ni1 N2 C6 -149.2(3) . . . . ?
P1 C13 C12 C11 -180.0(5) . . . . ?
P1 C13 C8 C7 7.3(8) . . . . ?
P1 C13 C8 C9 -179.8(4) . . . . ?
P1 C20 C21 C22 -179.0(5) . . . . ?
P1 C20 C25 C24 177.3(5) . . . . ?
P1 C14 C15 C16 179.3(5) . . . . ?
O1 C7 C8 C13 151.0(5) . . . . ?
O1 C7 C8 C9 -21.9(8) . . . . ?
O2 C32 C33 C38 150.8(6) . . . . ?
O2 C32 C33 C34 -26.3(8) . . . . ?
N1 Ni1 N2 C7 -161.1(6) . . . . ?
N1 Ni1 N2 C6 28.3(4) . . . . ?
N1 C5 C6 N2 16.6(7) . . . . ?
N1 C5 C4 C3 -2.3(9) . . . . ?
N4 C32 C33 C38 -31.7(8) . . . . ?
N4 C32 C33 C34 151.2(5) . . . . ?
N2 C7 C8 C13 -30.1(8) . . . . ?
N2 C7 C8 C9 157.0(5) . . . . ?
N3 Ni2 N4 C32 -149.2(6) . . . . ?
N3 Ni2 N4 C31 31.5(4) . . . . ?
N3 C30 C31 N4 22.8(7) . . . . ?
N3 C30 C29 C28 0.4(10) . . . . ?
N3 C26 C27 C28 -1.8(11) . . . . ?
C13 P1 C20 C21 -171.4(5) . . . . ?
C13 P1 C20 C25 11.3(6) . . . . ?
C13 P1 C14 C19 -73.4(5) . . . . ?
C13 P1 C14 C15 107.6(5) . . . . ?
C13 C12 C11 C10 -0.7(9) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
C7 N2 C6 C5 155.5(5) . . . . ?
C7 C8 C9 C10 173.5(5) . . . . ?
C12 C13 C8 C7 -171.6(5) . . . . ?
C12 C13 C8 C9 1.3(8) . . . . ?
C32 N4 C31 C30 143.5(5) . . . . ?
C32 C33 C38 P2 3.1(8) . . . . ?
C32 C33 C38 C37 -178.4(5) . . . . ?
C32 C33 C34 C35 -179.0(6) . . . . ?
C39 P2 C38 C33 170.9(4) . . . . ?
C39 P2 C38 C37 -7.6(6) . . . . ?
C39 P2 C45 C46 -91.4(4) . . . . ?
C39 P2 C45 C50 85.4(5) . . . . ?
C39 C44 C43 C42 -0.5(9) . . . . ?
C39 C40 C41 C42 1.2(9) . . . . ?
C5 N1 C1 C2 -1.1(9) . . . . ?
C5 C4 C3 C2 0.5(10) . . . . ?
C30 N3 C26 C27 -0.1(9) . . . . ?
C30 C29 C28 C27 -2.3(11) . . . . ?
C6 N2 C7 O1 -1.3(8) . . . . ?
C6 N2 C7 C8 179.9(5) . . . . ?
C6 C5 C4 C3 179.6(6) . . . . ?
C33 C38 C37 C36 -1.7(9) . . . . ?
C33 C34 C35 C36 -3.0(10) . . . . ?
C8 C13 C12 C11 -1.0(9) . . . . ?
C8 C9 C10 C11 -1.9(9) . . . . ?
C31 N4 C32 O2 0.9(8) . . . . ?
C31 N4 C32 C33 -176.4(5) . . . . ?
C31 C30 C29 C28 -178.3(6) . . . . ?
C38 P2 C39 C44 101.5(5) . . . . ?
C38 P2 C39 C40 -77.4(5) . . . . ?
C38 P2 C45 C46 157.5(4) . . . . ?
C38 P2 C45 C50 -25.7(5) . . . . ?
C38 C33 C34 C35 3.7(9) . . . . ?
C38 C37 C36 C35 2.5(10) . . . . ?
C20 P1 C13 C12 83.2(5) . . . . ?
C20 P1 C13 C8 -95.8(5) . . . . ?
C20 P1 C14 C19 176.5(4) . . . . ?
C20 P1 C14 C15 -2.5(6) . . . . ?
C20 C21 C22 C23 2.2(11) . . . . ?
C20 C25 C24 C23 1.1(11) . . . . ?
C46 C45 C50 C49 -0.4(8) . . . . ?
C19 C14 C15 C16 0.3(9) . . . . ?
C19 C18 C17 C16 -1.4(10) . . . . ?
C9 C10 C11 C12 2.1(9) . . . . ?
C45 P2 C39 C44 -11.4(6) . . . . ?
C45 P2 C39 C40 169.8(5) . . . . ?
C45 P2 C38 C33 -77.5(5) . . . . ?
C45 P2 C38 C37 104.0(5) . . . . ?
C45 C46 C47 C48 1.7(8) . . . . ?
C45 C50 C49 C48 0.7(9) . . . . ?
C14 P1 C13 C12 -30.8(5) . . . . ?
C14 P1 C13 C8 150.3(5) . . . . ?
C14 P1 C20 C21 -62.1(5) . . . . ?
C14 P1 C20 C25 120.5(5) . . . . ?
C14 C19 C18 C17 2.1(9) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C34 C33 C38 P2 -179.8(4) . . . . ?
C34 C33 C38 C37 -1.3(8) . . . . ?
C34 C35 C36 C37 -0.1(11) . . . . ?
C44 C39 C40 C41 -1.3(9) . . . . ?
C1 N1 C5 C6 -179.1(5) . . . . ?
C1 N1 C5 C4 2.6(9) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C4 C5 C6 N2 -165.2(5) . . . . ?
C40 C39 C44 C43 1.0(9) . . . . ?
C40 C41 C42 C43 -0.8(10) . . . . ?
C47 C46 C45 P2 176.2(4) . . . . ?
C47 C46 C45 C50 -0.8(8) . . . . ?
C47 C48 C49 C50 0.2(10) . . . . ?
C18 C19 C14 P1 179.3(5) . . . . ?
C18 C19 C14 C15 -1.6(9) . . . . ?
C18 C17 C16 C15 0.1(10) . . . . ?
C3 C2 C1 N1 -0.6(10) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C26 N3 C30 C31 179.7(5) . . . . ?
C26 N3 C30 C29 0.9(9) . . . . ?
C26 C27 C28 C29 3.0(11) . . . . ?
C41 C42 C43 C44 0.4(10) . . . . ?
C25 C20 C21 C22 -1.5(10) . . . . ?
C49 C48 C47 C46 -1.4(9) . . . . ?
C29 C30 C31 N4 -158.4(6) . . . . ?
C22 C23 C24 C25 -0.4(11) . . . . ?
C24 C23 C22 C21 -1.2(11) . . . . ?
