#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:32:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570524.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_1570524
loop_
_publ_author_name
'Birajdar, Rajkumar S.'
'Gonnade, Rajesh G.'
'Chikkali, Samir H.'
_publ_section_title
;
 Regulating the polyethylene microstructure by increasing steric crowding
 in naphthoxy imine-ligated Ni(ii) complexes
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              292
_journal_page_last               302
_journal_paper_doi               10.1039/D3PY01010D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C45 H40 N Ni O P'
_chemical_formula_sum            'C45 H40 N Ni O P'
_chemical_formula_weight         700.46
_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     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.844(4)
_cell_angle_beta                 97.992(5)
_cell_angle_gamma                92.327(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3181(12)
_cell_length_b                   10.1498(12)
_cell_length_c                   19.648(2)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.90
_cell_measurement_theta_min      2.56
_cell_volume                     1781.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            139985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.265
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         14862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0385
_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)+(0.0401P)²+0.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11880
_reflns_number_total             14862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py01010d2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 1570522--1570524.cif.'
_cod_database_code               1570524
_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_min   0.797
_shelx_estimated_absorpt_t_max   0.906
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 0.37789(2) 0.61532(2) 0.22780(2) 0.01368(4) Uani 1 1 d . . . . .
P1 P 0.43987(3) 0.74624(3) 0.33458(2) 0.01445(5) Uani 1 1 d . . . . .
O1 O 0.21415(9) 0.71671(8) 0.21501(4) 0.01809(15) Uani 1 1 d . . . . .
N1 N 0.32094(10) 0.49036(9) 0.13606(5) 0.01505(16) Uani 1 1 d . . . . .
C1 C 0.54624(12) 0.52287(11) 0.24585(6) 0.01688(19) Uani 1 1 d . . . . .
C2 C 0.54170(14) 0.41164(12) 0.27652(7) 0.0215(2) Uani 1 1 d . . . . .
H2 H 0.453794 0.384853 0.290605 0.026 Uiso 1 1 calc R U . . .
C3 C 0.66410(17) 0.33962(14) 0.28671(7) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.659013 0.263930 0.307101 0.034 Uiso 1 1 calc R U . . .
C4 C 0.79310(16) 0.37910(15) 0.26692(8) 0.0324(3) Uani 1 1 d . . . . .
H4 H 0.876880 0.330775 0.273921 0.039 Uiso 1 1 calc R U . . .
C5 C 0.79957(15) 0.48981(15) 0.23675(8) 0.0284(3) Uani 1 1 d . . . . .
H5 H 0.888147 0.516383 0.223186 0.034 Uiso 1 1 calc R U . . .
C6 C 0.67742(13) 0.56239(12) 0.22617(7) 0.0209(2) Uani 1 1 d . . . . .
C7 C 0.68915(16) 0.68441(14) 0.19531(8) 0.0280(3) Uani 1 1 d . . . . .
H7A H 0.767915 0.675183 0.166625 0.042 Uiso 1 1 calc R U . . .
H7B H 0.709844 0.767343 0.233850 0.042 Uiso 1 1 calc R U . . .
H7C H 0.597292 0.689898 0.165413 0.042 Uiso 1 1 calc R U . . .
C8 C 0.63082(13) 0.79787(13) 0.37214(6) 0.0203(2) Uani 1 1 d . . . . .
C9 C 0.68759(15) 0.93238(15) 0.38281(7) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.625037 1.000129 0.374153 0.034 Uiso 1 1 calc R U . . .
C10 C 0.83586(18) 0.9673(2) 0.40614(8) 0.0402(4) Uani 1 1 d . . . . .
H10 H 0.873961 1.058509 0.412967 0.048 Uiso 1 1 calc R U . . .
C11 C 0.92732(16) 0.8694(2) 0.41933(8) 0.0430(4) Uani 1 1 d . . . . .
H11 H 1.028424 0.892984 0.434334 0.052 Uiso 1 1 calc R U . . .
C12 C 0.87147(16) 0.73724(19) 0.41065(8) 0.0379(4) Uani 1 1 d . . . . .
H12 H 0.934205 0.670602 0.420741 0.045 Uiso 1 1 calc R U . . .
C13 C 0.72411(14) 0.70096(15) 0.38727(7) 0.0273(3) Uani 1 1 d . . . . .
H13 H 0.686775 0.609828 0.381570 0.033 Uiso 1 1 calc R U . . .
C14 C 0.36859(13) 0.66716(12) 0.39856(6) 0.0197(2) Uani 1 1 d . . . . .
C15 C 0.23608(15) 0.58903(12) 0.37621(8) 0.0247(2) Uani 1 1 d . . . . .
H15 H 0.189027 0.575316 0.328687 0.030 Uiso 1 1 calc R U . . .
C16 C 0.17263(18) 0.53106(15) 0.42353(10) 0.0358(3) Uani 1 1 d . . . . .
H16 H 0.082788 0.477426 0.408097 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2404(2) 0.5516(2) 0.49289(11) 0.0465(5) Uani 1 1 d . . . . .
H17 H 0.196804 0.512327 0.525068 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3713(2) 0.6291(2) 0.51545(10) 0.0498(5) Uani 1 1 d . . . . .
H18 H 0.417565 0.642763 0.563109 0.060 Uiso 1 1 calc R U . . .
C19 C 0.43589(17) 0.68720(18) 0.46860(8) 0.0344(3) Uani 1 1 d . . . . .
H19 H 0.525844 0.740551 0.484409 0.041 Uiso 1 1 calc R U . . .
C20 C 0.36187(12) 0.91044(11) 0.34882(6) 0.01632(19) Uani 1 1 d . . . . .
C21 C 0.37041(15) 0.98608(12) 0.29838(6) 0.0226(2) Uani 1 1 d . . . . .
H21 H 0.407877 0.947614 0.256054 0.027 Uiso 1 1 calc R U . . .
C22 C 0.32465(18) 1.11650(13) 0.30974(7) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.333510 1.168207 0.275919 0.036 Uiso 1 1 calc R U . . .
C23 C 0.26576(19) 1.17194(13) 0.37054(8) 0.0345(3) Uani 1 1 d . . . . .
H23 H 0.233161 1.261024 0.378013 0.041 Uiso 1 1 calc R U . . .
C24 C 0.25475(18) 1.09731(14) 0.42003(8) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.213248 1.134797 0.461274 0.038 Uiso 1 1 calc R U . . .
C25 C 0.30412(14) 0.96731(12) 0.40988(6) 0.0213(2) Uani 1 1 d . . . . .
H25 H 0.298337 0.917393 0.444732 0.026 Uiso 1 1 calc R U . . .
C26 C 0.23858(12) 0.52355(11) 0.08432(6) 0.01654(19) Uani 1 1 d . . . . .
H26 H 0.228401 0.461253 0.039054 0.020 Uiso 1 1 calc R U . . .
C27 C 0.16227(12) 0.64359(11) 0.08865(6) 0.01639(19) Uani 1 1 d . . . . .
C28 C 0.08738(13) 0.66844(12) 0.02464(6) 0.0207(2) Uani 1 1 d . . . . .
H28 H 0.100653 0.611415 -0.019659 0.025 Uiso 1 1 calc R U . . .
C29 C -0.00213(14) 0.77123(13) 0.02541(7) 0.0224(2) Uani 1 1 d . . . . .
H29 H -0.045954 0.788462 -0.017918 0.027 Uiso 1 1 calc R U . . .
C30 C -0.03015(13) 0.85340(12) 0.09165(7) 0.0201(2) Uani 1 1 d . . . . .
C31 C -0.12973(15) 0.95569(13) 0.09473(8) 0.0261(3) Uani 1 1 d . . . . .
H31 H -0.177680 0.972101 0.051956 0.031 Uiso 1 1 calc R U . . .
C32 C -0.15791(15) 1.03144(13) 0.15868(8) 0.0273(3) Uani 1 1 d . . . . .
H32 H -0.225304 1.099401 0.159756 0.033 Uiso 1 1 calc R U . . .
C33 C -0.08766(14) 1.00907(13) 0.22261(7) 0.0242(2) Uani 1 1 d . . . . .
H33 H -0.108135 1.061571 0.266644 0.029 Uiso 1 1 calc R U . . .
C34 C 0.01082(13) 0.91115(12) 0.22152(7) 0.0200(2) Uani 1 1 d . . . . .
H34 H 0.058642 0.897112 0.264888 0.024 Uiso 1 1 calc R U . . .
C35 C 0.04114(12) 0.83148(11) 0.15634(6) 0.01713(19) Uani 1 1 d . . . . .
C36 C 0.14475(12) 0.72793(11) 0.15520(6) 0.01594(19) Uani 1 1 d . . . . .
C37 C 0.35236(12) 0.34877(11) 0.12224(6) 0.01532(18) Uani 1 1 d . . . . .
C38 C 0.25935(13) 0.26122(11) 0.14483(6) 0.01745(19) Uani 1 1 d . . . . .
C39 C 0.28739(14) 0.12435(12) 0.13440(6) 0.0204(2) Uani 1 1 d . . . . .
H39 H 0.222954 0.063816 0.147999 0.024 Uiso 1 1 calc R U . . .
C40 C 0.40729(15) 0.07437(12) 0.10460(6) 0.0209(2) Uani 1 1 d . . . . .
C41 C 0.49592(14) 0.16324(12) 0.08196(6) 0.0195(2) Uani 1 1 d . . . . .
H41 H 0.577417 0.129867 0.060975 0.023 Uiso 1 1 calc R U . . .
C42 C 0.46947(13) 0.30037(11) 0.08896(6) 0.01673(19) Uani 1 1 d . . . . .
C43 C 0.13218(14) 0.31272(13) 0.18001(7) 0.0244(2) Uani 1 1 d . . . . .
H43A H 0.080326 0.237422 0.191974 0.037 Uiso 1 1 calc R U . . .
H43B H 0.066223 0.350727 0.147581 0.037 Uiso 1 1 calc R U . . .
H43C H 0.167078 0.383587 0.223399 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4406(2) -0.07206(14) 0.09820(8) 0.0337(3) Uani 1 1 d . . . . .
H44A H 0.516455 -0.094097 0.068268 0.051 Uiso 1 1 calc R U . . .
H44B H 0.352541 -0.131824 0.076750 0.051 Uiso 1 1 calc R U . . .
H44C H 0.474556 -0.085301 0.145421 0.051 Uiso 1 1 calc R U . . .
C45 C 0.56653(15) 0.38892(13) 0.05999(7) 0.0233(2) Uani 1 1 d . . . . .
H45A H 0.668425 0.379531 0.077424 0.035 Uiso 1 1 calc R U . . .
H45B H 0.544792 0.484123 0.075675 0.035 Uiso 1 1 calc R U . . .
H45C H 0.549489 0.360696 0.008044 0.035 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'
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
C1 Ni1 O1 176.33(4) . . ?
C1 Ni1 N1 91.55(4) . . ?
O1 Ni1 N1 92.08(4) . . ?
C1 Ni1 P1 87.05(3) . . ?
O1 Ni1 P1 89.37(3) . . ?
N1 Ni1 P1 176.44(3) . . ?
C20 P1 C14 103.50(5) . . ?
C20 P1 C8 101.09(6) . . ?
C14 P1 C8 104.90(6) . . ?
C20 P1 Ni1 114.45(4) . . ?
C14 P1 Ni1 109.60(4) . . ?
C8 P1 Ni1 121.45(4) . . ?
C36 O1 Ni1 126.49(8) . . ?
C26 N1 C37 114.95(9) . . ?
C26 N1 Ni1 122.39(8) . . ?
C37 N1 Ni1 122.29(7) . . ?
C2 C1 C6 118.77(11) . . ?
C2 C1 Ni1 121.24(9) . . ?
C6 C1 Ni1 119.95(9) . . ?
C3 C2 C1 121.17(12) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.67(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.85(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.90(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.64(12) . . ?
C5 C6 C7 119.61(12) . . ?
C1 C6 C7 120.74(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.83(12) . . ?
C13 C8 P1 119.94(10) . . ?
C9 C8 P1 121.16(10) . . ?
C10 C9 C8 120.22(15) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.20(16) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.89(14) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.53(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.29(14) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C19 C14 C15 119.30(12) . . ?
C19 C14 P1 123.25(11) . . ?
C15 C14 P1 117.36(9) . . ?
C16 C15 C14 120.13(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.07(16) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.14(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.29(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.07(16) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 119.02(11) . . ?
C25 C20 P1 122.66(9) . . ?
C21 C20 P1 118.15(9) . . ?
C22 C21 C20 120.47(12) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.10(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.84(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.40(13) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.14(12) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N1 C26 C27 126.80(10) . . ?
N1 C26 H26 116.6 . . ?
C27 C26 H26 116.6 . . ?
C36 C27 C26 120.85(10) . . ?
C36 C27 C28 119.91(10) . . ?
C26 C27 C28 118.76(10) . . ?
C29 C28 C27 121.98(11) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.88(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C35 118.52(12) . . ?
C31 C30 C29 121.64(11) . . ?
C35 C30 C29 119.83(11) . . ?
C32 C31 C30 120.92(12) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.42(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.16(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.45(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.53(11) . . ?
C34 C35 C36 120.44(10) . . ?
C30 C35 C36 120.03(11) . . ?
O1 C36 C27 123.66(10) . . ?
O1 C36 C35 118.23(10) . . ?
C27 C36 C35 118.10(10) . . ?
C42 C37 C38 121.05(10) . . ?
C42 C37 N1 122.44(10) . . ?
C38 C37 N1 116.51(10) . . ?
C39 C38 C37 118.69(11) . . ?
C39 C38 C43 120.13(10) . . ?
C37 C38 C43 121.18(10) . . ?
C40 C39 C38 121.65(11) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 118.14(11) . . ?
C41 C40 C44 121.23(12) . . ?
C39 C40 C44 120.63(12) . . ?
C40 C41 C42 122.34(11) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 118.02(10) . . ?
C37 C42 C45 122.75(10) . . ?
C41 C42 C45 119.23(11) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 C1 1.8951(11) . ?
Ni1 O1 1.8959(8) . ?
Ni1 N1 1.9299(10) . ?
Ni1 P1 2.1835(4) . ?
P1 C20 1.8210(11) . ?
P1 C14 1.8270(12) . ?
P1 C8 1.8328(12) . ?
O1 C36 1.2926(13) . ?
N1 C26 1.3053(14) . ?
N1 C37 1.4472(14) . ?
C1 C2 1.4030(16) . ?
C1 C6 1.4037(17) . ?
C2 C3 1.3963(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3990(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5101(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.3961(18) . ?
C8 C9 1.4004(19) . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.3909(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3943(18) . ?
C14 C15 1.3962(18) . ?
C15 C16 1.3952(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.3913(16) . ?
C20 C21 1.3995(16) . ?
C21 C22 1.3838(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3934(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4265(16) . ?
C26 H26 0.9500 . ?
C27 C36 1.4157(16) . ?
C27 C28 1.4334(16) . ?
C28 C29 1.3605(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.4319(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.4165(17) . ?
C30 C35 1.4208(16) . ?
C31 C32 1.373(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.4063(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3783(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.4135(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.4540(16) . ?
C37 C42 1.3957(16) . ?
C37 C38 1.4040(16) . ?
C38 C39 1.3958(16) . ?
C38 C43 1.5034(17) . ?
C39 C40 1.3907(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.3883(17) . ?
C40 C44 1.5101(17) . ?
C41 C42 1.4010(16) . ?
C41 H41 0.9500 . ?
C42 C45 1.5072(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N1 Ni1 O1 C36 -27.14(9) . . . . ?
P1 Ni1 O1 C36 156.12(9) . . . . ?
N1 Ni1 C1 C2 -87.29(10) . . . . ?
P1 Ni1 C1 C2 89.43(9) . . . . ?
N1 Ni1 C1 C6 90.46(9) . . . . ?
P1 Ni1 C1 C6 -92.82(9) . . . . ?
C6 C1 C2 C3 -0.84(18) . . . . ?
Ni1 C1 C2 C3 176.94(10) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 -0.32(19) . . . . ?
C4 C5 C6 C7 178.23(13) . . . . ?
C2 C1 C6 C5 0.66(17) . . . . ?
Ni1 C1 C6 C5 -177.14(9) . . . . ?
C2 C1 C6 C7 -177.87(11) . . . . ?
Ni1 C1 C6 C7 4.32(16) . . . . ?
C20 P1 C8 C13 164.99(10) . . . . ?
C14 P1 C8 C13 57.63(11) . . . . ?
Ni1 P1 C8 C13 -67.10(11) . . . . ?
C20 P1 C8 C9 -18.27(12) . . . . ?
C14 P1 C8 C9 -125.63(11) . . . . ?
Ni1 P1 C8 C9 109.64(10) . . . . ?
C13 C8 C9 C10 1.9(2) . . . . ?
P1 C8 C9 C10 -174.86(11) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
P1 C8 C13 C12 175.07(11) . . . . ?
C20 P1 C14 C19 -86.97(12) . . . . ?
C8 P1 C14 C19 18.62(13) . . . . ?
Ni1 P1 C14 C19 150.53(11) . . . . ?
C20 P1 C14 C15 89.54(10) . . . . ?
C8 P1 C14 C15 -164.88(10) . . . . ?
Ni1 P1 C14 C15 -32.97(10) . . . . ?
C19 C14 C15 C16 -0.45(19) . . . . ?
P1 C14 C15 C16 -177.10(10) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
P1 C14 C19 C18 176.74(13) . . . . ?
C14 P1 C20 C25 17.67(11) . . . . ?
C8 P1 C20 C25 -90.79(11) . . . . ?
Ni1 P1 C20 C25 136.89(9) . . . . ?
C14 P1 C20 C21 -167.07(10) . . . . ?
C8 P1 C20 C21 84.47(10) . . . . ?
Ni1 P1 C20 C21 -47.85(10) . . . . ?
C25 C20 C21 C22 1.23(19) . . . . ?
P1 C20 C21 C22 -174.21(11) . . . . ?
C20 C21 C22 C23 -1.9(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C21 C20 C25 C24 0.47(19) . . . . ?
P1 C20 C25 C24 175.69(11) . . . . ?
C23 C24 C25 C20 -1.5(2) . . . . ?
C37 N1 C26 C27 163.70(11) . . . . ?
Ni1 N1 C26 C27 -9.51(16) . . . . ?
N1 C26 C27 C36 -13.51(18) . . . . ?
N1 C26 C27 C28 174.44(11) . . . . ?
C36 C27 C28 C29 -0.42(18) . . . . ?
C26 C27 C28 C29 171.71(11) . . . . ?
C27 C28 C29 C30 -3.58(19) . . . . ?
C28 C29 C30 C31 -175.93(12) . . . . ?
C28 C29 C30 C35 3.04(18) . . . . ?
C35 C30 C31 C32 -0.52(19) . . . . ?
C29 C30 C31 C32 178.46(12) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C33 C34 C35 -0.61(19) . . . . ?
C33 C34 C35 C30 0.32(17) . . . . ?
C33 C34 C35 C36 -179.83(11) . . . . ?
C31 C30 C35 C34 0.24(17) . . . . ?
C29 C30 C35 C34 -178.76(11) . . . . ?
C31 C30 C35 C36 -179.61(11) . . . . ?
C29 C30 C35 C36 1.40(17) . . . . ?
Ni1 O1 C36 C27 13.37(15) . . . . ?
Ni1 O1 C36 C35 -167.66(8) . . . . ?
C26 C27 C36 O1 11.78(17) . . . . ?
C28 C27 C36 O1 -176.26(11) . . . . ?
C26 C27 C36 C35 -167.19(10) . . . . ?
C28 C27 C36 C35 4.77(16) . . . . ?
C34 C35 C36 O1 -4.09(16) . . . . ?
C30 C35 C36 O1 175.75(10) . . . . ?
C34 C35 C36 C27 174.93(10) . . . . ?
C30 C35 C36 C27 -5.22(16) . . . . ?
C26 N1 C37 C42 87.47(13) . . . . ?
Ni1 N1 C37 C42 -99.32(11) . . . . ?
C26 N1 C37 C38 -93.21(12) . . . . ?
Ni1 N1 C37 C38 80.00(11) . . . . ?
C42 C37 C38 C39 0.99(17) . . . . ?
N1 C37 C38 C39 -178.33(10) . . . . ?
C42 C37 C38 C43 -179.35(11) . . . . ?
N1 C37 C38 C43 1.33(16) . . . . ?
C37 C38 C39 C40 2.24(17) . . . . ?
C43 C38 C39 C40 -177.43(12) . . . . ?
C38 C39 C40 C41 -3.10(18) . . . . ?
C38 C39 C40 C44 176.04(12) . . . . ?
C39 C40 C41 C42 0.79(18) . . . . ?
C44 C40 C41 C42 -178.34(12) . . . . ?
C38 C37 C42 C41 -3.17(16) . . . . ?
N1 C37 C42 C41 176.12(10) . . . . ?
C38 C37 C42 C45 176.24(11) . . . . ?
N1 C37 C42 C45 -4.47(17) . . . . ?
C40 C41 C42 C37 2.29(17) . . . . ?
C40 C41 C42 C45 -177.15(11) . . . . ?
