#------------------------------------------------------------------------------
#$Date: 2023-12-06 05:27:42 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570514.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_1570514
loop_
_publ_author_name
'Wang, Wenbing'
'Nie, Nan'
'Xu, Menghe'
'Zou, Chen'
_publ_section_title
;
 Lewis acid modulation in phosphorus phenol nickel catalyzed ethylene
 polymerization and copolymerization
;
_journal_issue                   43
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4933
_journal_page_last               4939
_journal_paper_doi               10.1039/D3PY00925D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H37 N2 Ni O2 P'
_chemical_formula_sum            'C32 H37 N2 Ni O2 P'
_chemical_formula_weight         571.31
_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
_audit_creation_date             2023-03-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.988(2)
_cell_angle_beta                 92.616(2)
_cell_angle_gamma                104.598(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1318(5)
_cell_length_b                   9.5917(4)
_cell_length_c                   16.6693(9)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.470
_cell_volume                     1397.99(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.215
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9309.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0428
_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)+(0.0225P)²+1.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00925d2.cif
_cod_data_source_block           315153ni_0m
_cod_database_code               1570514
_shelx_shelxl_version_number     2019/2
_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   0.962
_shelx_estimated_absorpt_t_min   0.892
_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:
 C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C17(H17), C18(H18), C20(H20), C19(H19), C26(H26), C1(H1),
 C27(H27), C15(H15), C25(H25), C5(H5), C24(H24), C3(H3), C2(H2), C14(H14),
 C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.82241(4) 0.37875(4) 0.73476(2) 0.01754(10) Uani 1 1 d . . . . .
P1 P 0.65985(8) 0.24095(7) 0.64617(4) 0.01612(16) Uani 1 1 d . . . . .
O1 O 0.8206(2) 0.20591(19) 0.78358(10) 0.0197(4) Uani 1 1 d . . . . .
O2 O 0.4530(2) 0.3045(2) 0.93149(11) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.9967(3) 0.4920(2) 0.81088(13) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.4402(3) 0.2846(2) 0.75972(12) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.7471(3) 0.2145(3) 0.55080(14) 0.0156(5) Uani 1 1 d . . . . .
C21 C 0.7847(3) 0.3284(3) 0.50395(15) 0.0186(6) Uani 1 1 d . . . . .
H21 H 0.759494 0.417237 0.520531 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5126(3) -0.0554(3) 0.65548(16) 0.0205(6) Uani 1 1 d . . . . .
H13 H 0.448506 -0.057979 0.608493 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7868(3) 0.0858(3) 0.52580(15) 0.0180(6) Uani 1 1 d . . . . .
H17 H 0.763487 0.007983 0.557216 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8603(3) 0.0704(3) 0.45525(15) 0.0206(6) Uani 1 1 d . . . . .
H18 H 0.886017 -0.018113 0.438517 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4784(3) 0.2745(3) 0.61643(15) 0.0179(6) Uani 1 1 d . . . . .
C20 C 0.8578(3) 0.3131(3) 0.43396(15) 0.0200(6) Uani 1 1 d . . . . .
H20 H 0.882074 0.390999 0.402600 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7197(3) 0.0809(3) 0.75589(15) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.8962(3) 0.1837(3) 0.40926(15) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.946572 0.173098 0.361161 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6230(3) 0.0711(3) 0.68589(15) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.7032(3) -0.0459(3) 0.79606(15) 0.0189(6) Uani 1 1 d . . . . .
C32 C 0.8001(3) 0.5479(3) 0.68666(16) 0.0215(6) Uani 1 1 d . . . . .
H32A H 0.877402 0.571770 0.648081 0.032 Uiso 1 1 calc R U . . .
H32B H 0.812694 0.630703 0.729397 0.032 Uiso 1 1 calc R U . . .
H32C H 0.698900 0.526392 0.658280 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2869(3) 0.3054(3) 0.52020(17) 0.0241(6) Uani 1 1 d . . . . .
H26 H 0.253972 0.310581 0.466004 0.029 Uiso 1 1 calc R U . . .
C1 C 1.0929(3) 0.6163(3) 0.79666(17) 0.0240(6) Uani 1 1 d . . . . .
H1 H 1.074303 0.654496 0.748330 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4279(3) 0.2812(3) 0.53706(16) 0.0213(6) Uani 1 1 d . . . . .
H27 H 0.490633 0.269140 0.494206 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5926(3) -0.1693(3) 0.76326(16) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.581008 -0.253759 0.789264 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1941(3) 0.3220(3) 0.58191(17) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.096744 0.336503 0.569848 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3839(3) 0.2930(3) 0.67862(15) 0.0198(6) Uani 1 1 d . . . . .
C5 C 1.0285(3) 0.4401(3) 0.87939(16) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.963677 0.351631 0.890771 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2425(3) 0.3175(3) 0.66125(17) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.179513 0.331215 0.703752 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8059(3) -0.0431(3) 0.87220(16) 0.0212(6) Uani 1 1 d . . . . .
C3 C 1.2471(3) 0.6370(3) 0.91923(17) 0.0287(7) Uani 1 1 d . . . . .
H3 H 1.331546 0.686352 0.956336 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2174(3) 0.6914(3) 0.84884(18) 0.0292(7) Uani 1 1 d . . . . .
H2 H 1.281710 0.779344 0.836499 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4967(3) -0.1772(3) 0.69406(16) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.422131 -0.264655 0.674014 0.029 Uiso 1 1 calc R U . . .
C4 C 1.1507(4) 0.5097(3) 0.93354(17) 0.0307(7) Uani 1 1 d . . . . .
H4 H 1.168227 0.469051 0.981154 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7741(4) -0.1899(3) 0.90422(17) 0.0277(7) Uani 1 1 d . . . . .
H9A H 0.667969 -0.218392 0.917232 0.042 Uiso 1 1 calc R U . . .
H9B H 0.840978 -0.181689 0.953188 0.042 Uiso 1 1 calc R U . . .
H9C H 0.792814 -0.263651 0.862748 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3363(3) 0.1777(3) 0.80014(17) 0.0273(7) Uani 1 1 d . . . . .
H29A H 0.309832 0.081645 0.765934 0.033 Uiso 1 1 calc R U . . .
H29B H 0.241569 0.207921 0.808792 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4810(3) 0.4267(3) 0.81106(16) 0.0258(6) Uani 1 1 d . . . . .
H30A H 0.389209 0.462188 0.819216 0.031 Uiso 1 1 calc R U . . .
H30B H 0.553683 0.498417 0.784497 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4129(4) 0.1674(3) 0.88071(16) 0.0294(7) Uani 1 1 d . . . . .
H28A H 0.343714 0.094783 0.908363 0.035 Uiso 1 1 calc R U . . .
H28B H 0.505549 0.133858 0.871345 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9721(3) -0.0034(3) 0.85194(17) 0.0285(7) Uani 1 1 d . . . . .
H8A H 0.988167 -0.077617 0.809895 0.043 Uiso 1 1 calc R U . . .
H8B H 1.038207 0.001532 0.900751 0.043 Uiso 1 1 calc R U . . .
H8C H 0.996103 0.091322 0.832213 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7791(4) 0.0683(3) 0.94050(16) 0.0262(7) Uani 1 1 d . . . . .
H7A H 0.788282 0.161798 0.920473 0.039 Uiso 1 1 calc R U . . .
H7B H 0.854805 0.080573 0.986178 0.039 Uiso 1 1 calc R U . . .
H7C H 0.677155 0.033596 0.958427 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5524(4) 0.4100(3) 0.89218(16) 0.0296(7) Uani 1 1 d . . . . .
H31A H 0.647522 0.380542 0.883674 0.036 Uiso 1 1 calc R U . . .
H31B H 0.578484 0.504910 0.927525 0.036 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
O1 Ni1 P1 86.13(6) . . ?
O1 Ni1 N1 90.52(8) . . ?
O1 Ni1 C32 173.63(10) . . ?
N1 Ni1 P1 171.32(7) . . ?
C32 Ni1 P1 90.33(8) . . ?
C32 Ni1 N1 93.71(10) . . ?
C16 P1 Ni1 109.88(9) . . ?
C22 P1 Ni1 124.21(9) . . ?
C22 P1 C16 104.59(11) . . ?
C12 P1 Ni1 102.03(9) . . ?
C12 P1 C16 106.76(12) . . ?
C12 P1 C22 108.35(12) . . ?
C11 O1 Ni1 120.35(15) . . ?
C31 O2 C28 109.8(2) . . ?
C1 N1 Ni1 123.88(18) . . ?
C1 N1 C5 116.5(2) . . ?
C5 N1 Ni1 119.53(19) . . ?
C23 N2 C29 113.3(2) . . ?
C23 N2 C30 112.5(2) . . ?
C29 N2 C30 109.9(2) . . ?
C21 C16 P1 119.97(19) . . ?
C17 C16 P1 121.33(19) . . ?
C17 C16 C21 118.6(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C27 C22 P1 124.7(2) . . ?
C27 C22 C23 118.7(2) . . ?
C23 C22 P1 116.62(19) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
O1 C11 C12 119.8(2) . . ?
O1 C11 C10 122.1(2) . . ?
C12 C11 C10 118.1(2) . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C13 C12 P1 126.5(2) . . ?
C13 C12 C11 122.4(2) . . ?
C11 C12 P1 111.08(19) . . ?
C11 C10 C6 120.8(2) . . ?
C15 C10 C11 117.4(2) . . ?
C15 C10 C6 121.9(2) . . ?
Ni1 C32 H32A 109.5 . . ?
Ni1 C32 H32B 109.5 . . ?
Ni1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C10 C15 H15 118.0 . . ?
C10 C15 C14 123.9(2) . . ?
C14 C15 H15 118.0 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C22 C23 N2 116.8(2) . . ?
C24 C23 N2 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C9 C6 C10 112.8(2) . . ?
C9 C6 C8 107.8(2) . . ?
C9 C6 C7 107.0(2) . . ?
C8 C6 C10 109.2(2) . . ?
C8 C6 C7 110.5(2) . . ?
C7 C6 C10 109.5(2) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.7(3) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C29 H29A 109.9 . . ?
N2 C29 H29B 109.9 . . ?
N2 C29 C28 108.8(2) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
N2 C30 H30A 109.9 . . ?
N2 C30 H30B 109.9 . . ?
N2 C30 C31 108.7(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
O2 C28 C29 111.4(2) . . ?
O2 C28 H28A 109.4 . . ?
O2 C28 H28B 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C31 C30 111.8(2) . . ?
O2 C31 H31A 109.3 . . ?
O2 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
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 P1 2.1136(8) . ?
Ni1 O1 1.9304(17) . ?
Ni1 N1 1.983(2) . ?
Ni1 C32 1.945(3) . ?
P1 C16 1.829(3) . ?
P1 C22 1.825(3) . ?
P1 C12 1.792(3) . ?
O1 C11 1.330(3) . ?
O2 C28 1.427(3) . ?
O2 C31 1.425(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.348(3) . ?
N2 C23 1.443(3) . ?
N2 C29 1.464(3) . ?
N2 C30 1.470(3) . ?
C16 C21 1.402(3) . ?
C16 C17 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C13 C14 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C22 C27 1.395(3) . ?
C22 C23 1.402(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(4) . ?
C11 C12 1.410(4) . ?
C11 C10 1.437(3) . ?
C19 H19 0.9500 . ?
C10 C15 1.381(4) . ?
C10 C6 1.537(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C26 C25 1.382(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.399(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(4) . ?
C23 C24 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(4) . ?
C24 H24 0.9500 . ?
C6 C9 1.530(4) . ?
C6 C8 1.532(4) . ?
C6 C7 1.536(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(4) . ?
C3 C4 1.368(4) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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
Ni1 P1 C16 C21 -72.2(2) . . . . ?
Ni1 P1 C16 C17 103.6(2) . . . . ?
Ni1 P1 C22 C27 125.3(2) . . . . ?
Ni1 P1 C22 C23 -55.5(2) . . . . ?
Ni1 P1 C12 C13 173.2(2) . . . . ?
Ni1 P1 C12 C11 -5.14(19) . . . . ?
Ni1 O1 C11 C12 5.9(3) . . . . ?
Ni1 O1 C11 C10 -172.89(18) . . . . ?
Ni1 N1 C1 C2 -177.5(2) . . . . ?
Ni1 N1 C5 C4 177.5(2) . . . . ?
P1 C16 C21 C20 176.6(2) . . . . ?
P1 C16 C17 C18 -176.6(2) . . . . ?
P1 C22 C27 C26 179.1(2) . . . . ?
P1 C22 C23 N2 0.4(3) . . . . ?
P1 C22 C23 C24 -179.3(2) . . . . ?
O1 C11 C12 P1 0.3(3) . . . . ?
O1 C11 C12 C13 -178.1(2) . . . . ?
O1 C11 C10 C15 178.6(2) . . . . ?
O1 C11 C10 C6 -1.7(4) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C5 C4 C3 -0.3(5) . . . . ?
N2 C23 C24 C25 -179.0(2) . . . . ?
N2 C29 C28 O2 59.4(3) . . . . ?
N2 C30 C31 O2 -57.9(3) . . . . ?
C16 P1 C22 C27 -1.7(3) . . . . ?
C16 P1 C22 C23 177.5(2) . . . . ?
C16 P1 C12 C13 -71.5(3) . . . . ?
C16 P1 C12 C11 110.16(19) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C21 C16 C17 C18 -0.8(4) . . . . ?
C21 C20 C19 C18 0.1(4) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C22 P1 C16 C21 63.2(2) . . . . ?
C22 P1 C16 C17 -121.1(2) . . . . ?
C22 P1 C12 C13 40.6(3) . . . . ?
C22 P1 C12 C11 -137.70(19) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C11 C10 C6 C9 -178.1(2) . . . . ?
C11 C10 C6 C8 -58.4(3) . . . . ?
C11 C10 C6 C7 62.8(3) . . . . ?
C12 P1 C16 C21 177.9(2) . . . . ?
C12 P1 C16 C17 -6.3(3) . . . . ?
C12 P1 C22 C27 -115.3(2) . . . . ?
C12 P1 C22 C23 63.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C11 C10 C15 -0.3(4) . . . . ?
C12 C11 C10 C6 179.4(2) . . . . ?
C10 C11 C12 P1 179.13(19) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C10 C15 C14 C13 0.2(4) . . . . ?
C26 C25 C24 C23 -1.5(4) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
C27 C22 C23 N2 179.8(2) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
C27 C26 C25 C24 1.3(4) . . . . ?
C15 C10 C6 C9 1.6(4) . . . . ?
C15 C10 C6 C8 121.3(3) . . . . ?
C15 C10 C6 C7 -117.5(3) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C23 N2 C29 C28 174.4(2) . . . . ?
C23 N2 C30 C31 -174.8(2) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C5 N1 C1 C2 -1.1(4) . . . . ?
C6 C10 C15 C14 -179.9(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C14 C13 C12 P1 -178.9(2) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C29 N2 C23 C22 -125.5(3) . . . . ?
C29 N2 C23 C24 54.3(3) . . . . ?
C29 N2 C30 C31 57.9(3) . . . . ?
C30 N2 C23 C22 109.2(3) . . . . ?
C30 N2 C23 C24 -71.1(3) . . . . ?
C30 N2 C29 C28 -58.8(3) . . . . ?
C28 O2 C31 C30 58.2(3) . . . . ?
C31 O2 C28 C29 -58.9(3) . . . . ?
