#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:32:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570522.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_1570522
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         'C69 H56 N Ni O2 P, 0.75(C10 H22)'
_chemical_formula_sum            'C76.5 H72.5 N Ni O2 P'
_chemical_formula_weight         1127.53
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-29 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.298(5)
_cell_angle_beta                 101.650(6)
_cell_angle_gamma                92.667(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6428(18)
_cell_length_b                   16.779(2)
_cell_length_c                   18.282(3)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.54
_cell_volume                     2995.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27254
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0545
_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)+(0.0728P)²+4.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9561
_reflns_number_total             11445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py01010d2.cif
_cod_data_source_block           mo_rsb_ni_0m_b
_cod_depositor_comments
'Adding full bibliography for 1570522--1570524.cif.'
_cod_original_formula_sum        'C76.50 H72.50 N Ni O2 P'
_cod_database_code               1570522
_shelx_shelxl_version_number     2014/7
_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   0.889
_shelx_estimated_absorpt_t_max   0.910
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 0.29560(3) 0.24333(2) 0.69686(2) 0.01405(11) Uani 1 1 d . . . . .
P1 P 0.42083(6) 0.14865(4) 0.71769(4) 0.01498(15) Uani 1 1 d . . . . .
O1 O 0.24335(18) 0.24337(12) 0.79083(11) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.39957(19) 0.56365(13) 0.56250(12) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.2034(2) 0.33821(13) 0.69152(12) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.3266(3) 0.21847(17) 0.59298(16) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.4311(3) 0.26083(18) 0.57768(17) 0.0225(6) Uani 1 1 d . . . . .
H2 H 0.4855 0.3062 0.6201 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4560(3) 0.23765(19) 0.50205(18) 0.0265(6) Uani 1 1 d . . . . .
H3 H 0.5272 0.2665 0.4932 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3758(3) 0.1719(2) 0.43940(18) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.3935 0.1548 0.3879 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2705(3) 0.13139(19) 0.45216(17) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.2151 0.0874 0.4089 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2442(3) 0.15446(18) 0.52834(17) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.1277(3) 0.1090(2) 0.53892(18) 0.0275(7) Uani 1 1 d . . . . .
H7A H 0.0561 0.0987 0.4925 0.041 Uiso 1 1 calc R U . . .
H7B H 0.1026 0.1442 0.5870 0.041 Uiso 1 1 calc R U . . .
H7C H 0.1486 0.0546 0.5441 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5658(3) 0.12865(16) 0.67815(16) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.5554(3) 0.09788(17) 0.59555(17) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.4727 0.0874 0.5602 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6646(3) 0.08267(18) 0.56521(18) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.6562 0.0618 0.5092 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7863(3) 0.09769(18) 0.61593(18) 0.0252(6) Uani 1 1 d . . . . .
H11 H 0.8609 0.0872 0.5948 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7980(3) 0.12800(19) 0.69748(18) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.8810 0.1386 0.7324 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6889(3) 0.14307(18) 0.72862(17) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.6980 0.1633 0.7847 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3295(3) 0.04335(17) 0.68721(16) 0.0187(6) Uani 1 1 d . . . . .
C15 C 0.3788(3) -0.03182(17) 0.65298(17) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.4645 -0.0301 0.6456 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3024(3) -0.11008(19) 0.62938(19) 0.0312(7) Uani 1 1 d . . . . .
H16 H 0.3360 -0.1613 0.6053 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1784(3) -0.1133(2) 0.6410(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.1270 -0.1666 0.6250 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1287(3) -0.0387(2) 0.6759(2) 0.0332(7) Uani 1 1 d . . . . .
H18 H 0.0433 -0.0409 0.6839 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2041(3) 0.03955(19) 0.69934(18) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.1701 0.0905 0.7237 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4842(2) 0.17571(17) 0.82483(16) 0.0177(5) Uani 1 1 d . . . . .
C21 C 0.4920(3) 0.11481(19) 0.86109(17) 0.0269(6) Uani 1 1 d . . . . .
H21 H 0.4629 0.0567 0.8301 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5426(3) 0.1386(2) 0.94315(19) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.5480 0.0966 0.9677 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5846(3) 0.2230(2) 0.98853(18) 0.0318(7) Uani 1 1 d . . . . .
H23 H 0.6184 0.2391 1.0443 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5773(3) 0.28394(19) 0.95280(17) 0.0258(6) Uani 1 1 d . . . . .
H24 H 0.6065 0.3419 0.9841 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5275(3) 0.26097(18) 0.87162(17) 0.0212(6) Uani 1 1 d . . . . .
H25 H 0.5227 0.3033 0.8475 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1095(2) 0.35917(16) 0.72703(15) 0.0154(5) Uani 1 1 d . . . . .
H26 H 0.0679 0.4057 0.7195 0.018 Uiso 1 1 calc R U . . .
C27 C 0.0620(3) 0.31999(16) 0.77615(15) 0.0162(5) Uani 1 1 d . . . . .
C28 C -0.0539(3) 0.34485(17) 0.80081(16) 0.0199(6) Uani 1 1 d . . . . .
H28 H -0.1017 0.3813 0.7789 0.024 Uiso 1 1 calc R U . . .
C29 C -0.0977(3) 0.31799(18) 0.85455(16) 0.0212(6) Uani 1 1 d . . . . .
H29 H -0.1754 0.3353 0.8694 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0267(3) 0.26368(17) 0.88878(16) 0.0200(6) Uani 1 1 d . . . . .
C31 C -0.0711(3) 0.23188(19) 0.94314(17) 0.0259(6) Uani 1 1 d . . . . .
H31 H -0.1497 0.2471 0.9578 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0017(3) 0.1794(2) 0.97478(18) 0.0305(7) Uani 1 1 d . . . . .
H32 H -0.0338 0.1576 1.0102 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1161(3) 0.1575(2) 0.95549(18) 0.0286(7) Uani 1 1 d . . . . .
H33 H 0.1645 0.1224 0.9789 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1617(3) 0.18696(18) 0.90259(16) 0.0222(6) Uani 1 1 d . . . . .
H34 H 0.2412 0.1716 0.8893 0.027 Uiso 1 1 calc R U . . .
C35 C 0.0910(3) 0.23969(17) 0.86799(15) 0.0179(5) Uani 1 1 d . . . . .
C36 C 0.1363(2) 0.26731(16) 0.80903(15) 0.0169(5) Uani 1 1 d . . . . .
C37 C 0.2495(2) 0.39888(15) 0.65904(15) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.3567(2) 0.45901(16) 0.70641(15) 0.0150(5) Uani 1 1 d . . . . .
C39 C 0.4091(3) 0.51466(16) 0.67496(16) 0.0172(5) Uani 1 1 d . . . . .
H39 H 0.4831 0.5542 0.7059 0.021 Uiso 1 1 calc R U . . .
C40 C 0.3537(3) 0.51245(16) 0.59888(16) 0.0183(5) Uani 1 1 d . . . . .
C41 C 0.2432(3) 0.45586(16) 0.55363(16) 0.0175(5) Uani 1 1 d . . . . .
H41 H 0.2036 0.4568 0.5025 0.021 Uiso 1 1 calc R U . . .
C42 C 0.1908(2) 0.39843(16) 0.58232(15) 0.0152(5) Uani 1 1 d . . . . .
C43 C 0.5301(3) 0.6028(2) 0.5950(2) 0.0360(8) Uani 1 1 d . . . . .
H43A H 0.5589 0.6259 0.5576 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5856 0.5604 0.6041 0.054 Uiso 1 1 calc R U . . .
H43C H 0.5355 0.6490 0.6456 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4128(2) 0.46381(16) 0.79225(15) 0.0167(5) Uani 1 1 d . . . . .
H44 H 0.4277 0.4047 0.7900 0.020 Uiso 1 1 calc R U . . .
C45 C 0.3183(3) 0.49273(17) 0.84582(16) 0.0181(5) Uani 1 1 d . . . . .
C46 C 0.3185(3) 0.46179(19) 0.90782(16) 0.0242(6) Uani 1 1 d . . . . .
H46 H 0.3779 0.4235 0.9164 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2333(3) 0.4861(2) 0.95716(18) 0.0314(7) Uani 1 1 d . . . . .
H47 H 0.2345 0.4641 0.9990 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1463(3) 0.5424(2) 0.94573(19) 0.0323(7) Uani 1 1 d . . . . .
H48 H 0.0874 0.5588 0.9792 0.039 Uiso 1 1 calc R U . . .
C49 C 0.1464(3) 0.5744(2) 0.88502(18) 0.0277(7) Uani 1 1 d . . . . .
H49 H 0.0881 0.6137 0.8773 0.033 Uiso 1 1 calc R U . . .
C50 C 0.2314(3) 0.54954(18) 0.83519(17) 0.0219(6) Uani 1 1 d . . . . .
H50 H 0.2300 0.5716 0.7935 0.026 Uiso 1 1 calc R U . . .
C51 C 0.5438(3) 0.51912(17) 0.82904(15) 0.0171(5) Uani 1 1 d . . . . .
C52 C 0.5510(3) 0.60621(19) 0.86972(19) 0.0277(7) Uani 1 1 d . . . . .
H52 H 0.4739 0.6311 0.8766 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6699(3) 0.6572(2) 0.90038(19) 0.0308(7) Uani 1 1 d . . . . .
H53 H 0.6733 0.7164 0.9281 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7826(3) 0.62192(19) 0.89064(17) 0.0269(7) Uani 1 1 d . . . . .
H54 H 0.8635 0.6568 0.9112 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7771(3) 0.5357(2) 0.85082(18) 0.0273(6) Uani 1 1 d . . . . .
H55 H 0.8544 0.5111 0.8439 0.033 Uiso 1 1 calc R U . . .
C56 C 0.6580(3) 0.48458(18) 0.82070(17) 0.0222(6) Uani 1 1 d . . . . .
H56 H 0.6552 0.4252 0.7941 0.027 Uiso 1 1 calc R U . . .
C57 C 0.0690(2) 0.33673(16) 0.53304(16) 0.0177(5) Uani 1 1 d . . . . .
H57 H 0.0858 0.2795 0.5357 0.021 Uiso 1 1 calc R U . . .
C58 C -0.0461(3) 0.36115(17) 0.56984(15) 0.0174(5) Uani 1 1 d . . . . .
C59 C -0.1309(3) 0.29865(17) 0.57583(16) 0.0208(6) Uani 1 1 d . . . . .
H59 H -0.1156 0.2408 0.5574 0.025 Uiso 1 1 calc R U . . .
C60 C -0.2369(3) 0.31995(19) 0.60828(18) 0.0253(6) Uani 1 1 d . . . . .
H60 H -0.2930 0.2769 0.6127 0.030 Uiso 1 1 calc R U . . .
C61 C -0.2611(3) 0.40399(19) 0.63433(17) 0.0252(6) Uani 1 1 d . . . . .
H61 H -0.3351 0.4185 0.6552 0.030 Uiso 1 1 calc R U . . .
C62 C -0.1770(3) 0.46664(19) 0.62978(17) 0.0241(6) Uani 1 1 d . . . . .
H62 H -0.1923 0.5244 0.6488 0.029 Uiso 1 1 calc R U . . .
C63 C -0.0704(3) 0.44572(17) 0.59764(16) 0.0204(6) Uani 1 1 d . . . . .
H63 H -0.0136 0.4892 0.5945 0.024 Uiso 1 1 calc R U . . .
C64 C 0.0374(3) 0.32720(16) 0.44485(16) 0.0199(6) Uani 1 1 d . . . . .
C65 C -0.0794(3) 0.34602(17) 0.40720(17) 0.0244(6) Uani 1 1 d . . . . .
H65 H -0.1419 0.3667 0.4369 0.029 Uiso 1 1 calc R U . . .
C66 C -0.1046(3) 0.3347(2) 0.32646(19) 0.0340(8) Uani 1 1 d . . . . .
H66 H -0.1843 0.3477 0.3015 0.041 Uiso 1 1 calc R U . . .
C67 C -0.0151(4) 0.3048(2) 0.28252(19) 0.0385(8) Uani 1 1 d . . . . .
H67 H -0.0330 0.2976 0.2275 0.046 Uiso 1 1 calc R U . . .
C68 C 0.1015(4) 0.2851(2) 0.31856(19) 0.0354(8) Uani 1 1 d . . . . .
H68 H 0.1632 0.2640 0.2882 0.043 Uiso 1 1 calc R U . . .
C69 C 0.1272(3) 0.29633(18) 0.39935(17) 0.0263(6) Uani 1 1 d . . . . .
H69 H 0.2069 0.2829 0.4239 0.032 Uiso 1 1 calc R U . . .
C70 C 0.4708(12) -0.2237(6) 0.7824(6) 0.1383(15) Uani 0.75 1 d D . P . .
H70A H 0.4292 -0.2460 0.8160 0.207 Uiso 0.75 1 calc R U P . .
H70B H 0.5413 -0.2567 0.7681 0.207 Uiso 0.75 1 calc R U P . .
H70C H 0.4071 -0.2282 0.7339 0.207 Uiso 0.75 1 calc R U P . .
C71 C 0.5243(12) -0.1315(7) 0.8274(7) 0.1383(15) Uani 0.75 1 d D . P . .
H71A H 0.5290 -0.1166 0.8851 0.166 Uiso 0.75 1 calc R U P . .
H71B H 0.4703 -0.0933 0.8073 0.166 Uiso 0.75 1 calc R U P . .
C72 C 0.6598(12) -0.1251(7) 0.8115(7) 0.1383(15) Uani 0.75 1 d D . P . .
H72A H 0.7125 -0.1543 0.8435 0.166 Uiso 0.75 1 calc R U P . .
H72B H 0.6506 -0.1610 0.7550 0.166 Uiso 0.75 1 calc R U P . .
C73 C 0.7426(12) -0.0456(7) 0.8234(7) 0.1383(15) Uani 0.75 1 d D . P . .
H73A H 0.6893 -0.0153 0.7928 0.166 Uiso 0.75 1 calc R U P . .
H73B H 0.7548 -0.0103 0.8803 0.166 Uiso 0.75 1 calc R U P . .
C74 C 0.8646(12) -0.0415(7) 0.8063(7) 0.1383(15) Uani 0.75 1 d D . P . .
H74A H 0.8955 0.0178 0.8139 0.166 Uiso 0.75 1 calc R U P . .
H74B H 0.8596 -0.0772 0.7502 0.166 Uiso 0.75 1 calc R U P . .
C75 C 0.9577(11) -0.0739(8) 0.8625(7) 0.1383(15) Uani 0.75 1 d D . P . .
H75A H 0.9642 -0.0372 0.9184 0.166 Uiso 0.75 1 calc R U P . .
H75B H 0.9248 -0.1325 0.8561 0.166 Uiso 0.75 1 calc R U P . .
C76 C 1.0829(11) -0.0729(8) 0.8444(7) 0.1383(15) Uani 0.75 1 d D . P . .
H76A H 1.0768 -0.1148 0.7905 0.166 Uiso 0.75 1 calc R U P . .
H76B H 1.1090 -0.0159 0.8434 0.166 Uiso 0.75 1 calc R U P . .
C77 C 1.1780(11) -0.0917(8) 0.8983(7) 0.1383(15) Uani 0.75 1 d D . P . .
H77A H 1.1778 -0.1537 0.8862 0.166 Uiso 0.75 1 calc R U P . .
H77B H 1.1706 -0.0640 0.9540 0.166 Uiso 0.75 1 calc R U P . .
C78 C 1.2872(12) -0.0547(7) 0.8825(7) 0.1383(15) Uani 0.75 1 d D . P . .
H78A H 1.2645 -0.0202 0.8481 0.166 Uiso 0.75 1 calc R U P . .
H78B H 1.3530 -0.0215 0.9313 0.166 Uiso 0.75 1 calc R U P . .
C79 C 1.3211(13) -0.1336(7) 0.8424(6) 0.1383(15) Uani 0.75 1 d D . P . .
H79A H 1.3994 -0.1256 0.8238 0.207 Uiso 0.75 1 calc R U P . .
H79B H 1.3375 -0.1660 0.8784 0.207 Uiso 0.75 1 calc R U P . .
H79C H 1.2504 -0.1647 0.7966 0.207 Uiso 0.75 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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 167.15(10) . . ?
C1 Ni1 N1 93.58(10) . . ?
O1 Ni1 N1 92.41(9) . . ?
C1 Ni1 P1 90.40(8) . . ?
O1 Ni1 P1 85.18(6) . . ?
N1 Ni1 P1 171.68(7) . . ?
C14 P1 C20 103.57(12) . . ?
C14 P1 C8 104.59(12) . . ?
C20 P1 C8 102.68(12) . . ?
C14 P1 Ni1 111.76(9) . . ?
C20 P1 Ni1 109.41(9) . . ?
C8 P1 Ni1 122.90(9) . . ?
C36 O1 Ni1 125.05(17) . . ?
C40 O2 C43 116.7(2) . . ?
C26 N1 C37 115.5(2) . . ?
C26 N1 Ni1 122.50(18) . . ?
C37 N1 Ni1 121.16(16) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 Ni1 119.2(2) . . ?
C2 C1 Ni1 122.9(2) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 118.8(3) . . ?
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 118.4(3) . . ?
C13 C8 P1 121.5(2) . . ?
C9 C8 P1 120.1(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 P1 123.2(2) . . ?
C19 C14 P1 117.6(2) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 P1 122.4(2) . . ?
C25 C20 P1 118.6(2) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N1 C26 C27 127.1(2) . . ?
N1 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C36 C27 C26 121.0(2) . . ?
C36 C27 C28 120.1(2) . . ?
C26 C27 C28 118.4(2) . . ?
C29 C28 C27 122.1(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C35 118.3(3) . . ?
C31 C30 C29 121.8(3) . . ?
C35 C30 C29 119.9(2) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.8(2) . . ?
C34 C35 C36 120.3(3) . . ?
C30 C35 C36 119.9(2) . . ?
O1 C36 C27 123.7(2) . . ?
O1 C36 C35 118.2(2) . . ?
C27 C36 C35 118.1(2) . . ?
C38 C37 C42 120.3(2) . . ?
C38 C37 N1 117.8(2) . . ?
C42 C37 N1 121.9(2) . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 C44 120.8(2) . . ?
C37 C38 C44 119.8(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
O2 C40 C39 124.4(2) . . ?
O2 C40 C41 115.3(2) . . ?
C39 C40 C41 120.3(2) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 118.9(2) . . ?
C41 C42 C57 121.0(2) . . ?
C37 C42 C57 120.2(2) . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C51 110.7(2) . . ?
C45 C44 C38 112.3(2) . . ?
C51 C44 C38 112.7(2) . . ?
C45 C44 H44 106.9 . . ?
C51 C44 H44 106.9 . . ?
C38 C44 H44 106.9 . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 C44 122.3(2) . . ?
C46 C45 C44 119.4(2) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C56 C51 C52 118.2(2) . . ?
C56 C51 C44 121.0(2) . . ?
C52 C51 C44 120.8(2) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 121.1(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C64 111.1(2) . . ?
C58 C57 C42 110.8(2) . . ?
C64 C57 C42 113.8(2) . . ?
C58 C57 H57 106.9 . . ?
C64 C57 H57 106.9 . . ?
C42 C57 H57 106.9 . . ?
C63 C58 C59 118.4(3) . . ?
C63 C58 C57 121.3(2) . . ?
C59 C58 C57 120.3(2) . . ?
C60 C59 C58 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C58 C63 H63 119.8 . . ?
C65 C64 C69 118.4(3) . . ?
C65 C64 C57 122.6(3) . . ?
C69 C64 C57 119.0(2) . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C64 120.9(3) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 C71 C72 103.8(9) . . ?
C70 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C73 C72 C71 126.7(10) . . ?
C73 C72 H72A 105.6 . . ?
C71 C72 H72A 105.6 . . ?
C73 C72 H72B 105.6 . . ?
C71 C72 H72B 105.6 . . ?
H72A C72 H72B 106.1 . . ?
C74 C73 C72 125.6(11) . . ?
C74 C73 H73A 105.9 . . ?
C72 C73 H73A 105.9 . . ?
C74 C73 H73B 105.9 . . ?
C72 C73 H73B 105.9 . . ?
H73A C73 H73B 106.2 . . ?
C73 C74 C75 108.3(9) . . ?
C73 C74 H74A 110.0 . . ?
C75 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C76 C75 C74 109.4(9) . . ?
C76 C75 H75A 109.8 . . ?
C74 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
C74 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
C77 C76 C75 113.6(10) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 C78 98.2(9) . . ?
C76 C77 C79 107.3(9) . . ?
C78 C77 C79 43.2(6) . . ?
C76 C77 H77A 112.1 . . ?
C78 C77 H77A 112.1 . . ?
C79 C77 H77A 69.7 . . ?
C76 C77 H77B 112.1 . . ?
C78 C77 H77B 112.1 . . ?
C79 C77 H77B 136.5 . . ?
H77A C77 H77B 109.8 . . ?
C79 C78 C77 92.6(10) . . ?
C79 C78 H78A 113.2 . . ?
C77 C78 H78A 113.2 . . ?
C79 C78 H78B 113.2 . . ?
C77 C78 H78B 113.2 . . ?
H78A C78 H78B 110.5 . . ?
C78 C79 C77 44.3(6) . . ?
C78 C79 H79A 109.5 . . ?
C77 C79 H79A 153.7 . . ?
C78 C79 H79B 109.5 . . ?
C77 C79 H79B 84.8 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C77 C79 H79C 84.8 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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 1.906(3) . ?
Ni1 O1 1.9094(19) . ?
Ni1 N1 1.928(2) . ?
Ni1 P1 2.1993(8) . ?
P1 C14 1.830(3) . ?
P1 C20 1.830(3) . ?
P1 C8 1.832(3) . ?
O1 C36 1.296(3) . ?
O2 C40 1.374(3) . ?
O2 C43 1.428(4) . ?
N1 C26 1.299(3) . ?
N1 C37 1.449(3) . ?
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.400(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C25 1.401(4) . ?
C21 C22 1.399(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.427(4) . ?
C26 H26 0.9500 . ?
C27 C36 1.411(4) . ?
C27 C28 1.431(4) . ?
C28 C29 1.358(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.419(4) . ?
C30 C35 1.419(4) . ?
C31 C32 1.371(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.458(4) . ?
C37 C38 1.409(3) . ?
C37 C42 1.413(4) . ?
C38 C39 1.396(4) . ?
C38 C44 1.536(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C57 1.533(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.528(4) . ?
C44 C51 1.532(3) . ?
C44 H44 1.0000 . ?
C45 C50 1.390(4) . ?
C45 C46 1.394(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.384(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.394(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.523(4) . ?
C57 C64 1.531(4) . ?
C57 H57 1.0000 . ?
C58 C63 1.396(4) . ?
C58 C59 1.398(4) . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.398(4) . ?
C64 C69 1.398(4) . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.511(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.534(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.492(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.399(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.529(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.437(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.388(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.417(12) . ?
C77 C79 2.029(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.389(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
C6 C1 C2 C3 -3.0(4) . . . . ?
Ni1 C1 C2 C3 175.9(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
Ni1 C1 C6 C5 -175.8(2) . . . . ?
C2 C1 C6 C7 -177.3(3) . . . . ?
Ni1 C1 C6 C7 3.7(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C14 P1 C8 C13 -113.6(2) . . . . ?
C20 P1 C8 C13 -5.7(3) . . . . ?
Ni1 P1 C8 C13 117.7(2) . . . . ?
C14 P1 C8 C9 66.2(2) . . . . ?
C20 P1 C8 C9 174.0(2) . . . . ?
Ni1 P1 C8 C9 -62.5(2) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
P1 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
P1 C8 C13 C12 -179.6(2) . . . . ?
C20 P1 C14 C15 -98.4(2) . . . . ?
C8 P1 C14 C15 8.8(3) . . . . ?
Ni1 P1 C14 C15 143.9(2) . . . . ?
C20 P1 C14 C19 81.7(2) . . . . ?
C8 P1 C14 C19 -171.1(2) . . . . ?
Ni1 P1 C14 C19 -36.0(2) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
P1 C14 C15 C16 -178.5(2) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C14 0.5(5) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
P1 C14 C19 C18 178.7(2) . . . . ?
C14 P1 C20 C21 18.7(3) . . . . ?
C8 P1 C20 C21 -90.0(3) . . . . ?
Ni1 P1 C20 C21 138.0(2) . . . . ?
C14 P1 C20 C25 -162.0(2) . . . . ?
C8 P1 C20 C25 89.4(2) . . . . ?
Ni1 P1 C20 C25 -42.7(2) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
P1 C20 C21 C22 179.3(2) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
P1 C20 C25 C24 -179.4(2) . . . . ?
C37 N1 C26 C27 -167.7(2) . . . . ?
Ni1 N1 C26 C27 2.1(4) . . . . ?
N1 C26 C27 C36 17.5(4) . . . . ?
N1 C26 C27 C28 -171.4(2) . . . . ?
C36 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -172.5(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 -177.9(3) . . . . ?
C28 C29 C30 C35 1.5(4) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
C29 C30 C31 C32 179.5(3) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 C36 -177.0(3) . . . . ?
C31 C30 C35 C34 -1.3(4) . . . . ?
C29 C30 C35 C34 179.2(2) . . . . ?
C31 C30 C35 C36 176.7(2) . . . . ?
C29 C30 C35 C36 -2.8(4) . . . . ?
Ni1 O1 C36 C27 -20.1(3) . . . . ?
Ni1 O1 C36 C35 161.21(17) . . . . ?
C26 C27 C36 O1 -7.8(4) . . . . ?
C28 C27 C36 O1 -178.7(2) . . . . ?
C26 C27 C36 C35 171.0(2) . . . . ?
C28 C27 C36 C35 0.0(4) . . . . ?
C34 C35 C36 O1 -1.2(4) . . . . ?
C30 C35 C36 O1 -179.2(2) . . . . ?
C34 C35 C36 C27 180.0(2) . . . . ?
C30 C35 C36 C27 2.0(4) . . . . ?
C26 N1 C37 C38 94.7(3) . . . . ?
Ni1 N1 C37 C38 -75.3(3) . . . . ?
C26 N1 C37 C42 -85.8(3) . . . . ?
Ni1 N1 C37 C42 104.2(2) . . . . ?
C42 C37 C38 C39 -3.9(4) . . . . ?
N1 C37 C38 C39 175.7(2) . . . . ?
C42 C37 C38 C44 174.9(2) . . . . ?
N1 C37 C38 C44 -5.5(3) . . . . ?
C37 C38 C39 C40 2.0(4) . . . . ?
C44 C38 C39 C40 -176.8(2) . . . . ?
C43 O2 C40 C39 18.7(4) . . . . ?
C43 O2 C40 C41 -161.6(3) . . . . ?
C38 C39 C40 O2 -178.9(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
O2 C40 C41 C42 177.3(2) . . . . ?
C39 C40 C41 C42 -3.0(4) . . . . ?
C40 C41 C42 C37 1.1(4) . . . . ?
C40 C41 C42 C57 179.6(2) . . . . ?
C38 C37 C42 C41 2.3(4) . . . . ?
N1 C37 C42 C41 -177.2(2) . . . . ?
C38 C37 C42 C57 -176.1(2) . . . . ?
N1 C37 C42 C57 4.3(4) . . . . ?
C39 C38 C44 C45 113.0(3) . . . . ?
C37 C38 C44 C45 -65.8(3) . . . . ?
C39 C38 C44 C51 -12.9(3) . . . . ?
C37 C38 C44 C51 168.3(2) . . . . ?
C51 C44 C45 C50 94.3(3) . . . . ?
C38 C44 C45 C50 -32.6(3) . . . . ?
C51 C44 C45 C46 -85.5(3) . . . . ?
C38 C44 C45 C46 147.6(2) . . . . ?
C50 C45 C46 C47 0.8(4) . . . . ?
C44 C45 C46 C47 -179.4(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C44 C45 C50 C49 179.9(2) . . . . ?
C48 C49 C50 C45 -0.5(4) . . . . ?
C45 C44 C51 C56 144.5(3) . . . . ?
C38 C44 C51 C56 -88.8(3) . . . . ?
C45 C44 C51 C52 -37.6(3) . . . . ?
C38 C44 C51 C52 89.2(3) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
C44 C51 C52 C53 -177.3(3) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C52 C51 C56 C55 -1.2(4) . . . . ?
C44 C51 C56 C55 176.8(3) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C41 C42 C57 C58 -109.4(3) . . . . ?
C37 C42 C57 C58 69.0(3) . . . . ?
C41 C42 C57 C64 16.6(3) . . . . ?
C37 C42 C57 C64 -165.0(2) . . . . ?
C64 C57 C58 C63 -83.5(3) . . . . ?
C42 C57 C58 C63 44.0(3) . . . . ?
C64 C57 C58 C59 95.9(3) . . . . ?
C42 C57 C58 C59 -136.6(2) . . . . ?
C63 C58 C59 C60 0.3(4) . . . . ?
C57 C58 C59 C60 -179.2(2) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C59 C60 C61 C62 -1.8(4) . . . . ?
C60 C61 C62 C63 1.6(4) . . . . ?
C61 C62 C63 C58 -0.4(4) . . . . ?
C59 C58 C63 C62 -0.5(4) . . . . ?
C57 C58 C63 C62 178.9(2) . . . . ?
C58 C57 C64 C65 4.9(3) . . . . ?
C42 C57 C64 C65 -121.0(3) . . . . ?
C58 C57 C64 C69 -173.4(2) . . . . ?
C42 C57 C64 C69 60.8(3) . . . . ?
C69 C64 C65 C66 -0.4(4) . . . . ?
C57 C64 C65 C66 -178.7(3) . . . . ?
C64 C65 C66 C67 0.0(5) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C66 C67 C68 C69 -0.5(5) . . . . ?
C67 C68 C69 C64 0.0(5) . . . . ?
C65 C64 C69 C68 0.4(4) . . . . ?
C57 C64 C69 C68 178.7(3) . . . . ?
C70 C71 C72 C73 163.0(11) . . . . ?
C71 C72 C73 C74 -178.1(11) . . . . ?
C72 C73 C74 C75 -65.7(16) . . . . ?
C73 C74 C75 C76 178.2(11) . . . . ?
C74 C75 C76 C77 172.8(11) . . . . ?
C75 C76 C77 C78 -159.1(11) . . . . ?
C75 C76 C77 C79 157.6(10) . . . . ?
C76 C77 C78 C79 -106.7(11) . . . . ?
