#------------------------------------------------------------------------------
#$Date: 2022-04-12 02:11:16 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709979.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_7709979
loop_
_publ_author_name
'Wang, Zhen-Feng'
'Wei, Qiao-Chang'
'Li, Jin-Xian'
'Zhou, Zhen'
'Zhang, Shuhua'
_publ_section_title
;
 A new class of nickel(II) oxyquinoline-bipyridine complexes as potent
 anticancer agents induces apoptosis and autophagy in A549/DDP tumor cells
 through mitophagy pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00669C
_journal_year                    2022
_chemical_formula_moiety         'C44 H28 Cl4 N4 Ni O2, C H4 O'
_chemical_formula_sum            'C45 H32 Cl4 N4 Ni O3'
_chemical_formula_weight         877.24
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3136(3)
_cell_length_b                   15.6216(3)
_cell_length_c                   17.4536(4)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.15
_cell_measurement_theta_min      3.78
_cell_volume                     3875.48(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21163
_diffrn_reflns_theta_full        74.69
_diffrn_reflns_theta_max         74.69
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.6683
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.1055.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         12711
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+1.4546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                10418
_reflns_number_total             12711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00669c2.cif
_cod_data_source_block           ni2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7709979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -1.01580(6) 0.41743(7) -0.38299(5) 0.0800(3) Uani 1 1 d . . .
O1 O -1.1120(3) 0.3230(3) -0.3941(2) 0.0915(12) Uani 1 1 d . . .
N1 N -1.0713(4) 0.4367(4) -0.5016(3) 0.0953(15) Uani 1 1 d . . .
C1 C -1.1674(4) 0.3272(5) -0.4576(4) 0.099(2) Uani 1 1 d . . .
Cl1 Cl -1.26753(12) 0.19693(14) -0.40446(15) 0.1262(7) Uani 1 1 d . . .
Ni2 Ni -0.39501(6) 0.30664(6) -0.11167(6) 0.0802(3) Uani 1 1 d . . .
C2 C -1.2488(5) 0.2739(5) -0.4713(5) 0.111(3) Uani 1 1 d . . .
N2 N -1.0955(3) 0.5260(3) -0.3496(3) 0.0783(11) Uani 1 1 d . . .
O2 O -0.9122(3) 0.5051(3) -0.3674(3) 0.0921(11) Uani 1 1 d . . .
Cl2 Cl -1.3777(2) 0.3530(2) -0.67418(17) 0.1890(15) Uani 1 1 d . . .
O3 O -0.4916(3) 0.2153(3) -0.1003(3) 0.0873(11) Uani 1 1 d . . .
Cl3 Cl -0.76121(12) 0.63596(13) -0.34395(12) 0.1094(5) Uani 1 1 d . . .
N3 N -0.9153(3) 0.3241(3) -0.3984(3) 0.0764(11) Uani 1 1 d . . .
C3 C -1.3110(6) 0.2833(7) -0.5382(6) 0.130(3) Uani 1 1 d . . .
H3 H -1.3642 0.2467 -0.5468 0.156 Uiso 1 1 calc R . .
O4 O -0.3074(2) 0.4061(2) -0.1258(2) 0.0777(9) Uani 1 1 d . . .
Cl4 Cl -1.04571(14) 0.85045(11) -0.30339(11) 0.1083(5) Uani 1 1 d . . .
C4 C -1.2970(6) 0.3451(8) -0.5928(6) 0.131(4) Uani 1 1 d . . .
N4 N -0.9771(3) 0.3807(3) -0.2704(2) 0.0745(11) Uani 1 1 d . . .
Cl5 Cl -0.40131(12) -0.12222(11) -0.22119(10) 0.0967(4) Uani 1 1 d . . .
N5 N -0.3205(3) 0.1938(3) -0.1468(3) 0.0858(13) Uani 1 1 d . . .
C5 C -1.2150(6) 0.3966(6) -0.5843(5) 0.119(3) Uani 1 1 d . . .
Cl6 Cl -0.63881(10) 0.08138(11) -0.09031(10) 0.0959(4) Uani 1 1 d . . .
N6 N -0.3246(3) 0.3174(3) 0.0042(3) 0.0810(12) Uani 1 1 d . . .
C6 C -1.1517(5) 0.3879(5) -0.5155(4) 0.0908(18) Uani 1 1 d . . .
Cl7 Cl -0.18021(10) 0.55552(10) -0.14181(8) 0.0851(4) Uani 1 1 d . . .
N7 N -0.5072(3) 0.3881(3) -0.0949(3) 0.0763(11) Uani 1 1 d . . .
C7 C -1.0508(6) 0.4910(6) -0.5542(4) 0.112(2) Uani 1 1 d . . .
Cl8 Cl -0.07064(12) 0.50692(13) 0.15953(9) 0.1016(5) Uani 1 1 d . . .
N8 N -0.4553(3) 0.3272(3) -0.2247(3) 0.0791(12) Uani 1 1 d . . .
C8 C -1.1114(8) 0.5015(7) -0.6246(5) 0.130(3) Uani 1 1 d . . .
H8 H -1.0955 0.5409 -0.6624 0.156 Uiso 1 1 calc R . .
C9 C -1.1931(9) 0.4544(8) -0.6377(5) 0.139(4) Uani 1 1 d . . .
H9 H -1.2342 0.4623 -0.6840 0.167 Uiso 1 1 calc R . .
C10 C -0.9636(7) 0.5415(6) -0.5407(5) 0.131(3) Uani 1 1 d . . .
H10A H -0.9355 0.5468 -0.5891 0.197 Uiso 1 1 calc R . .
H10B H -0.9192 0.5128 -0.5021 0.197 Uiso 1 1 calc R . .
H10C H -0.9780 0.5986 -0.5221 0.197 Uiso 1 1 calc R . .
C11 C -1.2462(4) 0.4566(5) -0.3356(4) 0.0916(17) Uani 1 1 d . . .
H11A H -1.2809 0.4470 -0.3867 0.137 Uiso 1 1 calc R . .
H11B H -1.2908 0.4649 -0.2978 0.137 Uiso 1 1 calc R . .
H11C H -1.2065 0.4067 -0.3209 0.137 Uiso 1 1 calc R . .
C12 C -1.1854(4) 0.5349(4) -0.3377(3) 0.0815(15) Uani 1 1 d . . .
C13 C -1.2230(4) 0.6153(4) -0.3243(3) 0.0853(16) Uani 1 1 d . . .
H13 H -1.2879 0.6203 -0.3182 0.102 Uiso 1 1 calc R . .
C14 C -1.1680(4) 0.6861(4) -0.3198(3) 0.0863(15) Uani 1 1 d . . .
H14 H -1.1945 0.7405 -0.3111 0.104 Uiso 1 1 calc R . .
C15 C -1.0717(4) 0.6793(4) -0.3280(3) 0.0802(14) Uani 1 1 d . . .
C16 C -1.0380(4) 0.5964(4) -0.3436(3) 0.0773(14) Uani 1 1 d . . .
C17 C -0.9409(4) 0.5799(4) -0.3524(3) 0.0832(14) Uani 1 1 d . . .
C18 C -0.8816(5) 0.6512(5) -0.3414(4) 0.0944(18) Uani 1 1 d . . .
C19 C -0.9139(5) 0.7332(5) -0.3270(4) 0.0936(17) Uani 1 1 d . . .
H19 H -0.8709 0.7798 -0.3221 0.112 Uiso 1 1 calc R . .
C20 C -1.0068(5) 0.7474(4) -0.3198(4) 0.0907(17) Uani 1 1 d . . .
C21 C -0.8849(4) 0.2992(4) -0.4623(3) 0.0799(14) Uani 1 1 d . . .
H21 H -0.9126 0.3235 -0.5094 0.096 Uiso 1 1 calc R . .
C22 C -0.8141(4) 0.2389(4) -0.4649(3) 0.0813(15) Uani 1 1 d . . .
H22 H -0.7935 0.2241 -0.5129 0.098 Uiso 1 1 calc R . .
C23 C -0.7733(4) 0.2004(4) -0.3977(3) 0.0745(13) Uani 1 1 d . . .
C24 C -0.8108(4) 0.2215(3) -0.3279(3) 0.0723(12) Uani 1 1 d . . .
C25 C -0.8804(4) 0.2854(4) -0.3311(3) 0.0734(13) Uani 1 1 d . . .
C26 C -0.9136(4) 0.3153(4) -0.2630(3) 0.0727(12) Uani 1 1 d . . .
C27 C -0.8763(4) 0.2826(4) -0.1895(3) 0.0745(13) Uani 1 1 d . . .
C28 C -0.8151(4) 0.2106(4) -0.1902(3) 0.0795(14) Uani 1 1 d . . .
H28 H -0.7960 0.1819 -0.1430 0.095 Uiso 1 1 calc R . .
C29 C -0.7838(4) 0.1822(4) -0.2541(3) 0.0776(13) Uani 1 1 d . . .
H29 H -0.7423 0.1345 -0.2510 0.093 Uiso 1 1 calc R . .
C30 C -0.9049(4) 0.3233(4) -0.1220(3) 0.0752(13) Uani 1 1 d . . .
C31 C -0.9687(4) 0.3885(4) -0.1332(3) 0.0774(14) Uani 1 1 d . . .
H31 H -0.9891 0.4164 -0.0897 0.093 Uiso 1 1 calc R . .
C32 C -1.0048(4) 0.4150(4) -0.2080(3) 0.0777(13) Uani 1 1 d . . .
H32 H -1.0506 0.4593 -0.2136 0.093 Uiso 1 1 calc R . .
C33 C -0.6899(4) 0.1427(4) -0.4008(3) 0.0781(14) Uani 1 1 d . . .
C34 C -0.6867(4) 0.0871(4) -0.4619(3) 0.0846(15) Uani 1 1 d . . .
H34 H -0.7398 0.0826 -0.4998 0.102 Uiso 1 1 calc R . .
C35 C -0.6080(5) 0.0379(4) -0.4692(4) 0.0914(17) Uani 1 1 d . . .
H35 H -0.6068 0.0006 -0.5120 0.110 Uiso 1 1 calc R . .
C36 C -0.5317(5) 0.0433(5) -0.4138(4) 0.101(2) Uani 1 1 d . . .
H36 H -0.4774 0.0094 -0.4180 0.122 Uiso 1 1 calc R . .
C37 C -0.5340(4) 0.0976(5) -0.3525(4) 0.0904(17) Uani 1 1 d . . .
H37 H -0.4807 0.1009 -0.3146 0.108 Uiso 1 1 calc R . .
C38 C -0.6112(4) 0.1475(4) -0.3444(4) 0.0836(15) Uani 1 1 d . . .
H38 H -0.6115 0.1846 -0.3013 0.100 Uiso 1 1 calc R . .
C39 C -0.8655(4) 0.3010(4) -0.0419(3) 0.0806(14) Uani 1 1 d . . .
C40 C -0.7700(4) 0.2849(4) -0.0231(3) 0.0856(15) Uani 1 1 d . . .
H40 H -0.7297 0.2822 -0.0626 0.103 Uiso 1 1 calc R . .
C41 C -0.7329(5) 0.2725(5) 0.0550(4) 0.0983(19) Uani 1 1 d . . .
H41 H -0.6677 0.2620 0.0684 0.118 Uiso 1 1 calc R . .
C42 C -0.7925(6) 0.2760(5) 0.1108(4) 0.105(2) Uani 1 1 d . . .
H42 H -0.7681 0.2670 0.1632 0.126 Uiso 1 1 calc R . .
C43 C -0.8871(6) 0.2921(5) 0.0928(4) 0.106(2) Uani 1 1 d . . .
H43 H -0.9272 0.2952 0.1323 0.127 Uiso 1 1 calc R . .
C44 C -0.9231(5) 0.3038(4) 0.0164(4) 0.0903(16) Uani 1 1 d . . .
H44 H -0.9885 0.3140 0.0037 0.108 Uiso 1 1 calc R . .
C45 C -0.1680(5) 0.2560(5) -0.1631(6) 0.125(3) Uani 1 1 d . . .
H45A H -0.2003 0.3078 -0.1840 0.188 Uiso 1 1 calc R . .
H45B H -0.1162 0.2424 -0.1931 0.188 Uiso 1 1 calc R . .
H45C H -0.1430 0.2657 -0.1091 0.188 Uiso 1 1 calc R . .
C46 C -0.2363(4) 0.1827(4) -0.1679(4) 0.0948(18) Uani 1 1 d . . .
C47 C -0.2086(5) 0.1039(5) -0.1972(4) 0.0954(18) Uani 1 1 d . . .
H47 H -0.1478 0.0986 -0.2134 0.114 Uiso 1 1 calc R . .
C48 C -0.2669(4) 0.0357(4) -0.2025(4) 0.0887(16) Uani 1 1 d . . .
H48 H -0.2470 -0.0177 -0.2210 0.106 Uiso 1 1 calc R . .
C49 C -0.3572(4) 0.0450(4) -0.1804(3) 0.0827(15) Uani 1 1 d . . .
C50 C -0.3814(4) 0.1247(4) -0.1516(3) 0.0800(14) Uani 1 1 d . . .
C51 C -0.4719(4) 0.1418(4) -0.1249(3) 0.0805(14) Uani 1 1 d . . .
C52 C -0.5332(4) 0.0712(4) -0.1289(3) 0.0844(15) Uani 1 1 d . . .
C53 C -0.5112(4) -0.0082(4) -0.1585(3) 0.0844(15) Uani 1 1 d . . .
H53 H -0.5559 -0.0535 -0.1607 0.101 Uiso 1 1 calc R . .
C54 C -0.4260(4) -0.0215(4) -0.1843(3) 0.0828(15) Uani 1 1 d . . .
C55 C -0.4057(6) 0.2050(6) 0.0647(5) 0.121(3) Uani 1 1 d . . .
H55A H -0.4094 0.1825 0.1167 0.182 Uiso 1 1 calc R . .
H55B H -0.3873 0.1590 0.0314 0.182 Uiso 1 1 calc R . .
H55C H -0.4672 0.2277 0.0436 0.182 Uiso 1 1 calc R . .
C56 C -0.3346(4) 0.2745(4) 0.0685(4) 0.0886(16) Uani 1 1 d . . .
C57 C -0.2806(5) 0.2957(5) 0.1388(4) 0.0966(18) Uani 1 1 d . . .
H57 H -0.2900 0.2648 0.1842 0.116 Uiso 1 1 calc R . .
C58 C -0.2160(5) 0.3589(4) 0.1430(4) 0.0898(16) Uani 1 1 d . . .
H58 H -0.1794 0.3711 0.1907 0.108 Uiso 1 1 calc R . .
C59 C -0.2028(4) 0.4065(4) 0.0774(3) 0.0794(13) Uani 1 1 d . . .
C60 C -0.2597(4) 0.3834(4) 0.0078(3) 0.0759(13) Uani 1 1 d . . .
C61 C -0.2548(4) 0.4301(4) -0.0627(3) 0.0730(12) Uani 1 1 d . . .
C62 C -0.1914(4) 0.4958(4) -0.0588(3) 0.0785(13) Uani 1 1 d . . .
C63 C -0.1361(4) 0.5214(4) 0.0100(3) 0.0806(14) Uani 1 1 d . . .
H63 H -0.0959 0.5698 0.0101 0.097 Uiso 1 1 calc R . .
C64 C -0.1409(4) 0.4761(4) 0.0757(3) 0.0827(15) Uani 1 1 d . . .
C65 C -0.5293(4) 0.4203(4) -0.0298(3) 0.0781(13) Uani 1 1 d . . .
H65 H -0.4862 0.4128 0.0154 0.094 Uiso 1 1 calc R . .
C66 C -0.6119(4) 0.4647(4) -0.0235(3) 0.0773(14) Uani 1 1 d . . .
H66 H -0.6234 0.4876 0.0249 0.093 Uiso 1 1 calc R . .
C67 C -0.6783(4) 0.4756(4) -0.0880(3) 0.0766(13) Uani 1 1 d . . .
C68 C -0.6576(3) 0.4389(4) -0.1574(3) 0.0731(13) Uani 1 1 d . . .
C69 C -0.5697(3) 0.3972(3) -0.1594(3) 0.0728(12) Uani 1 1 d . . .
C70 C -0.5401(3) 0.3673(3) -0.2296(3) 0.0729(12) Uani 1 1 d . . .
C71 C -0.5974(3) 0.3803(4) -0.3011(3) 0.0742(12) Uani 1 1 d . . .
C72 C -0.6907(3) 0.4134(4) -0.2966(3) 0.0752(13) Uani 1 1 d . . .
H72 H -0.7334 0.4167 -0.3424 0.090 Uiso 1 1 calc R . .
C73 C -0.7189(3) 0.4393(4) -0.2307(3) 0.0737(13) Uani 1 1 d . . .
H73 H -0.7817 0.4591 -0.2312 0.088 Uiso 1 1 calc R . .
C74 C -0.5584(4) 0.3601(4) -0.3688(3) 0.0795(14) Uani 1 1 d . . .
C75 C -0.4686(4) 0.3235(4) -0.3615(4) 0.0873(16) Uani 1 1 d . . .
H75 H -0.4400 0.3096 -0.4064 0.105 Uiso 1 1 calc R . .
C76 C -0.4210(4) 0.3074(4) -0.2887(4) 0.0821(14) Uani 1 1 d . . .
H76 H -0.3609 0.2809 -0.2853 0.099 Uiso 1 1 calc R . .
C77 C -0.6080(4) 0.3742(4) -0.4487(3) 0.0807(14) Uani 1 1 d . . .
C78 C -0.6013(4) 0.3145(4) -0.5053(4) 0.0854(15) Uani 1 1 d . . .
H78 H -0.5655 0.2641 -0.4932 0.102 Uiso 1 1 calc R . .
C79 C -0.6452(4) 0.3256(5) -0.5793(4) 0.0946(18) Uani 1 1 d . . .
H79 H -0.6398 0.2836 -0.6180 0.114 Uiso 1 1 calc R . .
C80 C -0.6976(5) 0.3999(6) -0.5961(4) 0.102(2) Uani 1 1 d . . .
H80 H -0.7285 0.4085 -0.6468 0.123 Uiso 1 1 calc R . .
C81 C -0.7054(4) 0.4606(5) -0.5409(4) 0.0950(18) Uani 1 1 d . . .
H81 H -0.7421 0.5105 -0.5529 0.114 Uiso 1 1 calc R . .
C82 C -0.6599(4) 0.4491(4) -0.4679(4) 0.0876(16) Uani 1 1 d . . .
H82 H -0.6634 0.4922 -0.4300 0.105 Uiso 1 1 calc R . .
C83 C -0.7654(4) 0.5242(4) -0.0789(3) 0.0769(13) Uani 1 1 d . . .
C84 C -0.8039(4) 0.5834(4) -0.1345(3) 0.0781(13) Uani 1 1 d . . .
H84 H -0.7750 0.5926 -0.1801 0.094 Uiso 1 1 calc R . .
C85 C -0.8831(4) 0.6276(5) -0.1224(4) 0.0924(17) Uani 1 1 d . . .
H85 H -0.9101 0.6662 -0.1609 0.111 Uiso 1 1 calc R . .
C86 C -0.9239(4) 0.6178(4) -0.0567(4) 0.0935(18) Uani 1 1 d . . .
H86 H -0.9778 0.6509 -0.0492 0.112 Uiso 1 1 calc R . .
C87 C -0.8886(4) 0.5609(4) -0.0013(4) 0.0855(15) Uani 1 1 d . . .
H87 H -0.9178 0.5534 0.0444 0.103 Uiso 1 1 calc R . .
C88 C -0.8101(4) 0.5149(4) -0.0130(3) 0.0796(14) Uani 1 1 d . . .
H88 H -0.7854 0.4751 0.0253 0.096 Uiso 1 1 calc R . .
O5 O -0.4068(3) 0.5283(3) -0.2098(3) 0.1046(13) Uani 1 1 d . . .
O6 O -0.5091(9) 0.6255(9) -0.3638(7) 0.263(5) Uani 1 1 d . . .
H5B H -0.3633 0.5004 -0.1910 0.394 Uiso 1 1 d R . .
H6B H -0.5345 0.6776 -0.3647 0.394 Uiso 1 1 d R . .
C89 C -0.4300(6) 0.5893(6) -0.1609(6) 0.131(3) Uani 1 1 d U . .
H89A H -0.3763 0.6004 -0.1219 0.197 Uiso 1 1 calc R . .
H89B H -0.4837 0.5698 -0.1354 0.197 Uiso 1 1 calc R . .
H89C H -0.4469 0.6420 -0.1897 0.197 Uiso 1 1 calc R . .
C90 C -0.4668(8) 0.5500(8) -0.3564(6) 0.150(3) Uani 1 1 d U . .
H90A H -0.3993 0.5573 -0.3590 0.225 Uiso 1 1 calc R . .
H90B H -0.4933 0.5121 -0.3981 0.225 Uiso 1 1 calc R . .
H90C H -0.4766 0.5248 -0.3065 0.225 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O2 175.38(18) . . ?
O1 Ni1 N4 89.55(18) . . ?
O2 Ni1 N4 87.09(17) . . ?
O1 Ni1 N3 87.11(18) . . ?
O2 Ni1 N3 89.17(18) . . ?
N4 Ni1 N3 79.44(18) . . ?
O1 Ni1 N1 80.7(2) . . ?
O2 Ni1 N1 102.6(2) . . ?
N4 Ni1 N1 170.2(2) . . ?
N3 Ni1 N1 98.96(19) . . ?
O1 Ni1 N2 102.97(17) . . ?
O2 Ni1 N2 80.38(18) . . ?
N4 Ni1 N2 92.99(18) . . ?
N3 Ni1 N2 167.44(18) . . ?
N1 Ni1 N2 90.17(18) . . ?
C1 O1 Ni1 113.1(5) . . ?
C7 N1 C6 119.2(7) . . ?
C7 N1 Ni1 132.7(6) . . ?
C6 N1 Ni1 107.4(4) . . ?
O1 C1 C6 120.8(6) . . ?
O1 C1 C2 121.6(8) . . ?
C6 C1 C2 117.6(6) . . ?
O3 Ni2 O4 174.84(16) . . ?
O3 Ni2 N8 89.44(18) . . ?
O4 Ni2 N8 87.71(16) . . ?
O3 Ni2 N7 82.53(17) . . ?
O4 Ni2 N7 92.68(17) . . ?
N8 Ni2 N7 78.48(18) . . ?
O3 Ni2 N6 102.31(18) . . ?
O4 Ni2 N6 80.02(16) . . ?
N8 Ni2 N6 166.30(19) . . ?
N7 Ni2 N6 95.89(18) . . ?
O3 Ni2 N5 79.60(18) . . ?
O4 Ni2 N5 104.75(16) . . ?
N8 Ni2 N5 91.12(19) . . ?
N7 Ni2 N5 159.40(18) . . ?
N6 Ni2 N5 97.86(18) . . ?
C3 C2 C1 120.5(9) . . ?
C3 C2 Cl1 120.6(7) . . ?
C1 C2 Cl1 118.9(6) . . ?
C12 N2 C16 119.1(5) . . ?
C12 N2 Ni1 132.2(4) . . ?
C16 N2 Ni1 108.6(3) . . ?
C17 O2 Ni1 113.7(4) . . ?
C51 O3 Ni2 115.2(4) . . ?
C21 N3 C25 118.7(5) . . ?
C21 N3 Ni1 128.6(4) . . ?
C25 N3 Ni1 112.8(4) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C61 O4 Ni2 114.7(3) . . ?
C3 C4 C5 120.6(8) . . ?
C3 C4 Cl2 118.5(9) . . ?
C5 C4 Cl2 120.7(10) . . ?
C32 N4 C26 119.3(5) . . ?
C32 N4 Ni1 127.1(4) . . ?
C26 N4 Ni1 113.6(3) . . ?
C46 N5 C50 118.2(5) . . ?
C46 N5 Ni2 132.8(4) . . ?
C50 N5 Ni2 108.8(4) . . ?
C9 C5 C4 124.0(9) . . ?
C9 C5 C6 117.9(9) . . ?
C4 C5 C6 118.1(9) . . ?
C56 N6 C60 118.4(5) . . ?
C56 N6 Ni2 131.8(4) . . ?
C60 N6 Ni2 109.7(4) . . ?
N1 C6 C5 122.1(8) . . ?
N1 C6 C1 116.2(5) . . ?
C5 C6 C1 121.7(8) . . ?
C65 N7 C69 118.3(4) . . ?
C65 N7 Ni2 128.3(4) . . ?
C69 N7 Ni2 112.8(4) . . ?
N1 C7 C8 120.9(9) . . ?
N1 C7 C10 119.5(7) . . ?
C8 C7 C10 119.6(8) . . ?
C76 N8 C70 118.5(5) . . ?
C76 N8 Ni2 128.1(4) . . ?
C70 N8 Ni2 113.4(4) . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C5 C9 C8 120.0(9) . . ?
C5 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 121.1(6) . . ?
N2 C12 C11 119.4(6) . . ?
C13 C12 C11 119.4(5) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C20 125.1(6) . . ?
C14 C15 C16 116.6(6) . . ?
C20 C15 C16 118.2(6) . . ?
N2 C16 C15 122.2(5) . . ?
N2 C16 C17 115.3(5) . . ?
C15 C16 C17 122.5(6) . . ?
O2 C17 C18 123.5(6) . . ?
O2 C17 C16 121.6(6) . . ?
C18 C17 C16 114.9(6) . . ?
C19 C18 C17 123.1(6) . . ?
C19 C18 Cl3 118.7(5) . . ?
C17 C18 Cl3 118.3(6) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 Cl4 119.9(5) . . ?
C15 C20 Cl4 119.7(5) . . ?
N3 C21 C22 123.3(5) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 117.4(5) . . ?
C22 C23 C33 119.1(5) . . ?
C24 C23 C33 123.4(5) . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C29 116.9(5) . . ?
C23 C24 C29 125.3(5) . . ?
N3 C25 C24 122.3(5) . . ?
N3 C25 C26 117.0(5) . . ?
C24 C25 C26 120.6(5) . . ?
N4 C26 C25 117.1(5) . . ?
N4 C26 C27 121.9(5) . . ?
C25 C26 C27 120.8(5) . . ?
C26 C27 C28 116.1(5) . . ?
C26 C27 C30 117.8(5) . . ?
C28 C27 C30 126.1(5) . . ?
C29 C28 C27 122.7(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C24 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
C31 C30 C27 117.5(5) . . ?
C31 C30 C39 118.8(5) . . ?
C27 C30 C39 123.6(5) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N4 C32 C31 122.3(5) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C38 118.5(6) . . ?
C34 C33 C23 120.3(5) . . ?
C38 C33 C23 121.1(5) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.8(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.0(6) . . ?
C37 C38 H38 120.5 . . ?
C33 C38 H38 120.5 . . ?
C44 C39 C40 119.1(5) . . ?
C44 C39 C30 119.4(6) . . ?
C40 C39 C30 121.2(5) . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.0(7) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 121.5(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 119.3(6) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 121.2(7) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 121.6(6) . . ?
N5 C46 C45 119.8(6) . . ?
C47 C46 C45 118.5(6) . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 118.9(6) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 117.8(6) . . ?
C48 C49 C54 124.5(6) . . ?
C50 C49 C54 117.7(5) . . ?
N5 C50 C49 122.3(5) . . ?
N5 C50 C51 114.6(5) . . ?
C49 C50 C51 123.0(6) . . ?
O3 C51 C52 124.4(6) . . ?
O3 C51 C50 121.1(5) . . ?
C52 C51 C50 114.5(6) . . ?
C53 C52 C51 123.4(6) . . ?
C53 C52 Cl6 118.1(5) . . ?
C51 C52 Cl6 118.4(5) . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 120.9(6) . . ?
C53 C54 Cl5 118.9(5) . . ?
C49 C54 Cl5 120.2(5) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 120.8(6) . . ?
N6 C56 C55 118.2(6) . . ?
C57 C56 C55 120.9(6) . . ?
C58 C57 C56 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C59 120.2(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C64 125.2(6) . . ?
C58 C59 C60 116.4(6) . . ?
C64 C59 C60 118.4(5) . . ?
N6 C60 C59 122.7(5) . . ?
N6 C60 C61 116.0(5) . . ?
C59 C60 C61 121.3(5) . . ?
O4 C61 C62 124.5(5) . . ?
O4 C61 C60 119.5(5) . . ?
C62 C61 C60 116.0(5) . . ?
C61 C62 C63 123.8(5) . . ?
C61 C62 Cl7 119.0(4) . . ?
C63 C62 Cl7 117.1(5) . . ?
C64 C63 C62 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 Cl8 118.9(5) . . ?
C59 C64 Cl8 119.9(5) . . ?
N7 C65 C66 123.7(5) . . ?
N7 C65 H65 118.2 . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 117.0(5) . . ?
C66 C67 C83 118.5(5) . . ?
C68 C67 C83 124.6(5) . . ?
C67 C68 C69 119.2(5) . . ?
C67 C68 C73 125.9(5) . . ?
C69 C68 C73 114.9(5) . . ?
N7 C69 C68 121.6(5) . . ?
N7 C69 C70 116.5(4) . . ?
C68 C69 C70 121.8(5) . . ?
N8 C70 C69 116.8(5) . . ?
N8 C70 C71 122.5(5) . . ?
C69 C70 C71 120.6(5) . . ?
C74 C71 C70 117.5(5) . . ?
C74 C71 C72 126.2(5) . . ?
C70 C71 C72 116.3(5) . . ?
C73 C72 C71 122.4(5) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72 C73 C68 122.9(5) . . ?
C72 C73 H73 118.5 . . ?
C68 C73 H73 118.5 . . ?
C75 C74 C71 118.0(5) . . ?
C75 C74 C77 118.1(5) . . ?
C71 C74 C77 123.9(5) . . ?
C76 C75 C74 120.1(6) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
N8 C76 C75 123.0(5) . . ?
N8 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C78 C77 C82 118.4(6) . . ?
C78 C77 C74 120.2(6) . . ?
C82 C77 C74 121.4(6) . . ?
C77 C78 C79 121.8(6) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C78 C79 C80 118.4(7) . . ?
C78 C79 H79 120.8 . . ?
C80 C79 H79 120.8 . . ?
C81 C80 C79 121.1(7) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 119.7(7) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C77 120.6(7) . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C88 C83 C84 117.4(5) . . ?
C88 C83 C67 120.7(5) . . ?
C84 C83 C67 121.9(5) . . ?
C85 C84 C83 119.4(6) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C84 121.5(6) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C86 C87 120.8(6) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 118.5(6) . . ?
C86 C87 H87 120.8 . . ?
C88 C87 H87 120.8 . . ?
C87 C88 C83 122.4(6) . . ?
C87 C88 H88 118.8 . . ?
C83 C88 H88 118.8 . . ?
C89 O5 H5B 111.3 . . ?
C90 O6 H6B 174.7 . . ?
O5 C89 H89A 109.5 . . ?
O5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O6 C90 H90A 109.5 . . ?
O6 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O6 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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 O1 2.011(5) . ?
Ni1 O2 2.014(4) . ?
Ni1 N4 2.060(4) . ?
Ni1 N3 2.087(5) . ?
Ni1 N1 2.150(5) . ?
Ni1 N2 2.162(5) . ?
O1 C1 1.285(7) . ?
N1 C7 1.309(9) . ?
N1 C6 1.378(9) . ?
C1 C6 1.423(10) . ?
C1 C2 1.429(10) . ?
Cl1 C2 1.718(10) . ?
Ni2 O3 2.013(4) . ?
Ni2 O4 2.030(4) . ?
Ni2 N8 2.084(5) . ?
Ni2 N7 2.096(5) . ?
Ni2 N6 2.157(5) . ?
Ni2 N5 2.185(5) . ?
C2 C3 1.391(11) . ?
N2 C12 1.335(7) . ?
N2 C16 1.369(7) . ?
O2 C17 1.275(7) . ?
Cl2 C4 1.727(8) . ?
O3 C51 1.270(7) . ?
Cl3 C18 1.745(7) . ?
N3 C21 1.303(7) . ?
N3 C25 1.362(7) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9500 . ?
O4 C61 1.313(6) . ?
Cl4 C20 1.739(7) . ?
C4 C5 1.416(14) . ?
N4 C32 1.315(7) . ?
N4 C26 1.364(7) . ?
Cl5 C54 1.752(6) . ?
N5 C46 1.313(8) . ?
N5 C50 1.383(7) . ?
C5 C9 1.361(14) . ?
C5 C6 1.422(9) . ?
Cl6 C52 1.734(6) . ?
N6 C56 1.331(7) . ?
N6 C60 1.384(7) . ?
Cl7 C62 1.746(6) . ?
N7 C65 1.315(7) . ?
N7 C69 1.361(7) . ?
C7 C8 1.428(12) . ?
C7 C10 1.471(12) . ?
Cl8 C64 1.743(6) . ?
N8 C76 1.308(7) . ?
N8 C70 1.361(6) . ?
C8 C9 1.378(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.504(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.397(8) . ?
C13 C14 1.355(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 C20 1.409(9) . ?
C15 C16 1.420(8) . ?
C16 C17 1.440(8) . ?
C17 C18 1.399(9) . ?
C18 C19 1.396(10) . ?
C19 C20 1.367(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(7) . ?
C23 C33 1.503(8) . ?
C24 C25 1.408(8) . ?
C24 C29 1.438(8) . ?
C25 C26 1.411(7) . ?
C26 C27 1.424(7) . ?
C27 C28 1.427(8) . ?
C27 C30 1.440(7) . ?
C28 C29 1.326(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.366(8) . ?
C30 C39 1.485(8) . ?
C31 C32 1.409(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 C38 1.408(8) . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.384(8) . ?
C39 C40 1.390(8) . ?
C40 C41 1.417(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.502(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.407(9) . ?
C47 C48 1.350(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(8) . ?
C49 C54 1.427(9) . ?
C50 C51 1.453(8) . ?
C51 C52 1.405(8) . ?
C52 C53 1.394(9) . ?
C53 C54 1.365(9) . ?
C53 H53 0.9500 . ?
C55 C56 1.483(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.410(9) . ?
C57 C58 1.349(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(8) . ?
C58 H58 0.9500 . ?
C59 C64 1.405(8) . ?
C59 C60 1.428(8) . ?
C60 C61 1.438(8) . ?
C61 C62 1.367(8) . ?
C62 C63 1.416(8) . ?
C63 C64 1.356(8) . ?
C63 H63 0.9500 . ?
C65 C66 1.386(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.396(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(8) . ?
C67 C83 1.484(8) . ?
C68 C69 1.421(7) . ?
C68 C73 1.465(7) . ?
C69 C70 1.421(7) . ?
C70 C71 1.424(7) . ?
C71 C74 1.400(8) . ?
C71 C72 1.443(7) . ?
C72 C73 1.325(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.399(8) . ?
C74 C77 1.506(8) . ?
C75 C76 1.392(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.369(8) . ?
C77 C82 1.405(9) . ?
C78 C79 1.380(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.366(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.372(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.388(8) . ?
C83 C84 1.405(8) . ?
C84 C85 1.365(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.355(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.367(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.369(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
O5 C89 1.348(10) . ?
O5 H5B 0.7975 . ?
O6 C90 1.325(14) . ?
O6 H6B 0.8914 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6B Cl3 0.89 3.37 3.669(14) 102.6 .
O5 H5B O4 0.80 1.97 2.707(6) 152.8 .
O5 H5B Cl7 0.80 2.80 3.346(5) 128.0 .
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
O2 Ni1 O1 C1 -146(2) . . . . ?
N4 Ni1 O1 C1 170.9(4) . . . . ?
N3 Ni1 O1 C1 -109.6(4) . . . . ?
N1 Ni1 O1 C1 -10.1(4) . . . . ?
N2 Ni1 O1 C1 77.9(4) . . . . ?
O1 Ni1 N1 C7 -178.9(6) . . . . ?
O2 Ni1 N1 C7 -2.2(6) . . . . ?
N4 Ni1 N1 C7 -173.1(10) . . . . ?
N3 Ni1 N1 C7 -93.3(6) . . . . ?
N2 Ni1 N1 C7 78.0(6) . . . . ?
O1 Ni1 N1 C6 11.7(4) . . . . ?
O2 Ni1 N1 C6 -171.6(4) . . . . ?
N4 Ni1 N1 C6 17.4(13) . . . . ?
N3 Ni1 N1 C6 97.2(4) . . . . ?
N2 Ni1 N1 C6 -91.4(4) . . . . ?
Ni1 O1 C1 C6 6.7(7) . . . . ?
Ni1 O1 C1 C2 -170.6(5) . . . . ?
O1 C1 C2 C3 175.9(6) . . . . ?
C6 C1 C2 C3 -1.6(9) . . . . ?
O1 C1 C2 Cl1 -5.2(8) . . . . ?
C6 C1 C2 Cl1 177.4(5) . . . . ?
O1 Ni1 N2 C12 0.1(5) . . . . ?
O2 Ni1 N2 C12 -176.6(5) . . . . ?
N4 Ni1 N2 C12 -90.1(5) . . . . ?
N3 Ni1 N2 C12 -142.6(8) . . . . ?
N1 Ni1 N2 C12 80.6(5) . . . . ?
O1 Ni1 N2 C16 -177.2(3) . . . . ?
O2 Ni1 N2 C16 6.0(3) . . . . ?
N4 Ni1 N2 C16 92.6(4) . . . . ?
N3 Ni1 N2 C16 40.1(10) . . . . ?
N1 Ni1 N2 C16 -96.7(4) . . . . ?
O1 Ni1 O2 C17 -142(2) . . . . ?
N4 Ni1 O2 C17 -98.6(4) . . . . ?
N3 Ni1 O2 C17 -178.0(4) . . . . ?
N1 Ni1 O2 C17 83.0(4) . . . . ?
N2 Ni1 O2 C17 -5.0(4) . . . . ?
O4 Ni2 O3 C51 140.6(18) . . . . ?
N8 Ni2 O3 C51 84.1(4) . . . . ?
N7 Ni2 O3 C51 162.5(4) . . . . ?
N6 Ni2 O3 C51 -103.0(4) . . . . ?
N5 Ni2 O3 C51 -7.2(4) . . . . ?
O1 Ni1 N3 C21 91.8(5) . . . . ?
O2 Ni1 N3 C21 -91.0(5) . . . . ?
N4 Ni1 N3 C21 -178.2(5) . . . . ?
N1 Ni1 N3 C21 11.7(5) . . . . ?
N2 Ni1 N3 C21 -124.5(8) . . . . ?
O1 Ni1 N3 C25 -87.2(4) . . . . ?
O2 Ni1 N3 C25 90.1(4) . . . . ?
N4 Ni1 N3 C25 2.9(4) . . . . ?
N1 Ni1 N3 C25 -167.3(4) . . . . ?
N2 Ni1 N3 C25 56.5(10) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
Cl1 C2 C3 C4 -180.0(6) . . . . ?
O3 Ni2 O4 C61 115.8(19) . . . . ?
N8 Ni2 O4 C61 172.3(4) . . . . ?
N7 Ni2 O4 C61 94.0(4) . . . . ?
N6 Ni2 O4 C61 -1.5(3) . . . . ?
N5 Ni2 O4 C61 -97.1(4) . . . . ?
C2 C3 C4 C5 4.4(12) . . . . ?
C2 C3 C4 Cl2 -179.7(5) . . . . ?
O1 Ni1 N4 C32 -98.2(5) . . . . ?
O2 Ni1 N4 C32 84.9(5) . . . . ?
N3 Ni1 N4 C32 174.6(5) . . . . ?
N1 Ni1 N4 C32 -103.9(12) . . . . ?
N2 Ni1 N4 C32 4.7(5) . . . . ?
O1 Ni1 N4 C26 84.0(4) . . . . ?
O2 Ni1 N4 C26 -92.9(4) . . . . ?
N3 Ni1 N4 C26 -3.2(3) . . . . ?
N1 Ni1 N4 C26 78.3(12) . . . . ?
N2 Ni1 N4 C26 -173.1(4) . . . . ?
O3 Ni2 N5 C46 -178.2(6) . . . . ?
O4 Ni2 N5 C46 4.6(6) . . . . ?
N8 Ni2 N5 C46 92.5(6) . . . . ?
N7 Ni2 N5 C46 151.5(6) . . . . ?
N6 Ni2 N5 C46 -77.1(6) . . . . ?
O3 Ni2 N5 C50 7.2(4) . . . . ?
O4 Ni2 N5 C50 -169.9(4) . . . . ?
N8 Ni2 N5 C50 -82.0(4) . . . . ?
N7 Ni2 N5 C50 -23.0(8) . . . . ?
N6 Ni2 N5 C50 108.4(4) . . . . ?
C3 C4 C5 C9 175.4(8) . . . . ?
Cl2 C4 C5 C9 -0.3(11) . . . . ?
C3 C4 C5 C6 -5.0(11) . . . . ?
Cl2 C4 C5 C6 179.2(5) . . . . ?
O3 Ni2 N6 C56 3.3(6) . . . . ?
O4 Ni2 N6 C56 178.6(5) . . . . ?
N8 Ni2 N6 C56 151.8(7) . . . . ?
N7 Ni2 N6 C56 86.9(5) . . . . ?
N5 Ni2 N6 C56 -77.7(5) . . . . ?
O3 Ni2 N6 C60 -175.4(3) . . . . ?
O4 Ni2 N6 C60 -0.1(3) . . . . ?
N8 Ni2 N6 C60 -26.8(9) . . . . ?
N7 Ni2 N6 C60 -91.7(3) . . . . ?
N5 Ni2 N6 C60 103.6(4) . . . . ?
C7 N1 C6 C5 -2.0(9) . . . . ?
Ni1 N1 C6 C5 169.1(5) . . . . ?
C7 N1 C6 C1 177.0(6) . . . . ?
Ni1 N1 C6 C1 -11.8(6) . . . . ?
C9 C5 C6 N1 1.0(10) . . . . ?
C4 C5 C6 N1 -178.6(6) . . . . ?
C9 C5 C6 C1 -178.0(6) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
O1 C1 C6 N1 4.3(8) . . . . ?
C2 C1 C6 N1 -178.2(5) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
O3 Ni2 N7 C65 92.1(5) . . . . ?
O4 Ni2 N7 C65 -89.8(5) . . . . ?
N8 Ni2 N7 C65 -177.0(5) . . . . ?
N6 Ni2 N7 C65 -9.6(5) . . . . ?
N5 Ni2 N7 C65 122.1(6) . . . . ?
O3 Ni2 N7 C69 -78.3(4) . . . . ?
O4 Ni2 N7 C69 99.8(4) . . . . ?
N8 Ni2 N7 C69 12.7(4) . . . . ?
N6 Ni2 N7 C69 -180.0(4) . . . . ?
N5 Ni2 N7 C69 -48.3(7) . . . . ?
C6 N1 C7 C8 1.3(9) . . . . ?
Ni1 N1 C7 C8 -167.1(5) . . . . ?
C6 N1 C7 C10 -178.2(6) . . . . ?
Ni1 N1 C7 C10 13.3(10) . . . . ?
O3 Ni2 N8 C76 -108.9(5) . . . . ?
O4 Ni2 N8 C76 75.4(5) . . . . ?
N7 Ni2 N8 C76 168.6(5) . . . . ?
N6 Ni2 N8 C76 101.8(9) . . . . ?
N5 Ni2 N8 C76 -29.3(5) . . . . ?
O3 Ni2 N8 C70 72.1(4) . . . . ?
O4 Ni2 N8 C70 -103.6(4) . . . . ?
N7 Ni2 N8 C70 -10.4(4) . . . . ?
N6 Ni2 N8 C70 -77.2(8) . . . . ?
N5 Ni2 N8 C70 151.7(4) . . . . ?
N1 C7 C8 C9 0.4(11) . . . . ?
C10 C7 C8 C9 179.9(8) . . . . ?
C4 C5 C9 C8 -179.7(7) . . . . ?
C6 C5 C9 C8 0.7(11) . . . . ?
C7 C8 C9 C5 -1.4(12) . . . . ?
C16 N2 C12 C13 4.1(8) . . . . ?
Ni1 N2 C12 C13 -173.0(4) . . . . ?
C16 N2 C12 C11 -173.3(5) . . . . ?
Ni1 N2 C12 C11 9.6(8) . . . . ?
N2 C12 C13 C14 -2.7(9) . . . . ?
C11 C12 C13 C14 174.8(6) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C20 -175.9(6) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C12 N2 C16 C15 -2.4(8) . . . . ?
Ni1 N2 C16 C15 175.3(4) . . . . ?
C12 N2 C16 C17 176.1(5) . . . . ?
Ni1 N2 C16 C17 -6.1(6) . . . . ?
C14 C15 C16 N2 -0.7(8) . . . . ?
C20 C15 C16 N2 177.5(5) . . . . ?
C14 C15 C16 C17 -179.2(5) . . . . ?
C20 C15 C16 C17 -0.9(8) . . . . ?
Ni1 O2 C17 C18 -178.3(5) . . . . ?
Ni1 O2 C17 C16 3.3(7) . . . . ?
N2 C16 C17 O2 2.4(8) . . . . ?
C15 C16 C17 O2 -179.1(5) . . . . ?
N2 C16 C17 C18 -176.2(5) . . . . ?
C15 C16 C17 C18 2.3(8) . . . . ?
O2 C17 C18 C19 178.3(6) . . . . ?
C16 C17 C18 C19 -3.1(9) . . . . ?
O2 C17 C18 Cl3 -3.1(9) . . . . ?
C16 C17 C18 Cl3 175.5(4) . . . . ?
C17 C18 C19 C20 2.5(11) . . . . ?
Cl3 C18 C19 C20 -176.0(5) . . . . ?
C18 C19 C20 C15 -0.9(10) . . . . ?
C18 C19 C20 Cl4 -179.0(5) . . . . ?
C14 C15 C20 C19 178.2(6) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C14 C15 C20 Cl4 -3.7(8) . . . . ?
C16 C15 C20 Cl4 178.2(4) . . . . ?
C25 N3 C21 C22 -4.3(9) . . . . ?
Ni1 N3 C21 C22 176.8(4) . . . . ?
N3 C21 C22 C23 1.5(9) . . . . ?
C21 C22 C23 C24 3.6(8) . . . . ?
C21 C22 C23 C33 -173.4(5) . . . . ?
C22 C23 C24 C25 -5.7(7) . . . . ?
C33 C23 C24 C25 171.2(5) . . . . ?
C22 C23 C24 C29 173.9(5) . . . . ?
C33 C23 C24 C29 -9.3(8) . . . . ?
C21 N3 C25 C24 1.9(8) . . . . ?
Ni1 N3 C25 C24 -179.0(4) . . . . ?
C21 N3 C25 C26 178.8(5) . . . . ?
Ni1 N3 C25 C26 -2.2(6) . . . . ?
C23 C24 C25 N3 3.1(8) . . . . ?
C29 C24 C25 N3 -176.5(5) . . . . ?
C23 C24 C25 C26 -173.6(5) . . . . ?
C29 C24 C25 C26 6.8(7) . . . . ?
C32 N4 C26 C25 -174.9(5) . . . . ?
Ni1 N4 C26 C25 3.0(6) . . . . ?
C32 N4 C26 C27 0.2(8) . . . . ?
Ni1 N4 C26 C27 178.2(4) . . . . ?
N3 C25 C26 N4 -0.6(7) . . . . ?
C24 C25 C26 N4 176.3(5) . . . . ?
N3 C25 C26 C27 -175.7(5) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
N4 C26 C27 C28 176.2(5) . . . . ?
C25 C26 C27 C28 -8.9(8) . . . . ?
N4 C26 C27 C30 -2.5(8) . . . . ?
C25 C26 C27 C30 172.5(5) . . . . ?
C26 C27 C28 C29 8.9(8) . . . . ?
C30 C27 C28 C29 -172.5(5) . . . . ?
C27 C28 C29 C24 -1.0(9) . . . . ?
C25 C24 C29 C28 -7.0(8) . . . . ?
C23 C24 C29 C28 173.4(5) . . . . ?
C26 C27 C30 C31 2.4(8) . . . . ?
C28 C27 C30 C31 -176.1(5) . . . . ?
C26 C27 C30 C39 -174.6(5) . . . . ?
C28 C27 C30 C39 6.9(9) . . . . ?
C27 C30 C31 C32 -0.3(8) . . . . ?
C39 C30 C31 C32 176.9(5) . . . . ?
C26 N4 C32 C31 2.2(8) . . . . ?
Ni1 N4 C32 C31 -175.5(4) . . . . ?
C30 C31 C32 N4 -2.1(8) . . . . ?
C22 C23 C33 C34 -40.0(8) . . . . ?
C24 C23 C33 C34 143.2(6) . . . . ?
C22 C23 C33 C38 136.3(6) . . . . ?
C24 C23 C33 C38 -40.5(8) . . . . ?
C38 C33 C34 C35 -1.1(9) . . . . ?
C23 C33 C34 C35 175.2(5) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 0.1(11) . . . . ?
C36 C37 C38 C33 -0.3(10) . . . . ?
C34 C33 C38 C37 0.8(9) . . . . ?
C23 C33 C38 C37 -175.6(5) . . . . ?
C31 C30 C39 C44 37.9(8) . . . . ?
C27 C30 C39 C44 -145.1(6) . . . . ?
C31 C30 C39 C40 -136.2(6) . . . . ?
C27 C30 C39 C40 40.8(8) . . . . ?
C44 C39 C40 C41 -0.6(9) . . . . ?
C30 C39 C40 C41 173.5(6) . . . . ?
C39 C40 C41 C42 0.5(10) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C42 C43 C44 1.0(12) . . . . ?
C42 C43 C44 C39 -1.1(11) . . . . ?
C40 C39 C44 C43 0.9(10) . . . . ?
C30 C39 C44 C43 -173.3(6) . . . . ?
C50 N5 C46 C47 2.0(10) . . . . ?
Ni2 N5 C46 C47 -172.1(5) . . . . ?
C50 N5 C46 C45 -179.7(7) . . . . ?
Ni2 N5 C46 C45 6.2(10) . . . . ?
N5 C46 C47 C48 -2.0(11) . . . . ?
C45 C46 C47 C48 179.7(7) . . . . ?
C46 C47 C48 C49 1.8(10) . . . . ?
C47 C48 C49 C50 -1.7(9) . . . . ?
C47 C48 C49 C54 178.9(6) . . . . ?
C46 N5 C50 C49 -2.1(9) . . . . ?
Ni2 N5 C50 C49 173.4(5) . . . . ?
C46 N5 C50 C51 178.1(6) . . . . ?
Ni2 N5 C50 C51 -6.4(6) . . . . ?
C48 C49 C50 N5 1.9(9) . . . . ?
C54 C49 C50 N5 -178.7(5) . . . . ?
C48 C49 C50 C51 -178.3(5) . . . . ?
C54 C49 C50 C51 1.1(8) . . . . ?
Ni2 O3 C51 C52 -173.9(4) . . . . ?
Ni2 O3 C51 C50 6.0(7) . . . . ?
N5 C50 C51 O3 0.8(8) . . . . ?
C49 C50 C51 O3 -179.0(6) . . . . ?
N5 C50 C51 C52 -179.2(5) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
O3 C51 C52 C53 177.9(6) . . . . ?
C50 C51 C52 C53 -2.1(8) . . . . ?
O3 C51 C52 Cl6 -5.9(8) . . . . ?
C50 C51 C52 Cl6 174.2(4) . . . . ?
C51 C52 C53 C54 1.1(9) . . . . ?
Cl6 C52 C53 C54 -175.2(4) . . . . ?
C52 C53 C54 C49 1.2(9) . . . . ?
C52 C53 C54 Cl5 -179.9(4) . . . . ?
C48 C49 C54 C53 177.2(6) . . . . ?
C50 C49 C54 C53 -2.2(8) . . . . ?
C48 C49 C54 Cl5 -1.7(8) . . . . ?
C50 C49 C54 Cl5 178.9(4) . . . . ?
C60 N6 C56 C57 0.2(8) . . . . ?
Ni2 N6 C56 C57 -178.3(4) . . . . ?
C60 N6 C56 C55 178.8(6) . . . . ?
Ni2 N6 C56 C55 0.2(9) . . . . ?
N6 C56 C57 C58 -1.3(10) . . . . ?
C55 C56 C57 C58 -179.8(7) . . . . ?
C56 C57 C58 C59 1.6(10) . . . . ?
C57 C58 C59 C64 176.9(6) . . . . ?
C57 C58 C59 C60 -0.8(9) . . . . ?
C56 N6 C60 C59 0.5(8) . . . . ?
Ni2 N6 C60 C59 179.3(4) . . . . ?
C56 N6 C60 C61 -177.3(5) . . . . ?
Ni2 N6 C60 C61 1.5(5) . . . . ?
C58 C59 C60 N6 -0.2(8) . . . . ?
C64 C59 C60 N6 -178.1(5) . . . . ?
C58 C59 C60 C61 177.5(5) . . . . ?
C64 C59 C60 C61 -0.4(8) . . . . ?
Ni2 O4 C61 C62 -179.5(4) . . . . ?
Ni2 O4 C61 C60 3.0(6) . . . . ?
N6 C60 C61 O4 -3.1(7) . . . . ?
C59 C60 C61 O4 179.1(5) . . . . ?
N6 C60 C61 C62 179.2(5) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
O4 C61 C62 C63 179.3(5) . . . . ?
C60 C61 C62 C63 -3.1(8) . . . . ?
O4 C61 C62 Cl7 1.9(7) . . . . ?
C60 C61 C62 Cl7 179.5(4) . . . . ?
C61 C62 C63 C64 3.9(9) . . . . ?
Cl7 C62 C63 C64 -178.7(4) . . . . ?
C62 C63 C64 C59 -2.7(9) . . . . ?
C62 C63 C64 Cl8 178.7(4) . . . . ?
C58 C59 C64 C63 -176.6(6) . . . . ?
C60 C59 C64 C63 1.1(8) . . . . ?
C58 C59 C64 Cl8 1.9(8) . . . . ?
C60 C59 C64 Cl8 179.6(4) . . . . ?
C69 N7 C65 C66 -1.4(9) . . . . ?
Ni2 N7 C65 C66 -171.3(4) . . . . ?
N7 C65 C66 C67 1.4(9) . . . . ?
C65 C66 C67 C68 1.0(8) . . . . ?
C65 C66 C67 C83 -179.4(5) . . . . ?
C66 C67 C68 C69 -3.3(8) . . . . ?
C83 C67 C68 C69 177.2(5) . . . . ?
C66 C67 C68 C73 177.1(5) . . . . ?
C83 C67 C68 C73 -2.4(9) . . . . ?
C65 N7 C69 C68 -1.1(8) . . . . ?
Ni2 N7 C69 C68 170.3(4) . . . . ?
C65 N7 C69 C70 175.4(5) . . . . ?
Ni2 N7 C69 C70 -13.2(6) . . . . ?
C67 C68 C69 N7 3.5(8) . . . . ?
C73 C68 C69 N7 -176.8(5) . . . . ?
C67 C68 C69 C70 -172.8(5) . . . . ?
C73 C68 C69 C70 6.9(7) . . . . ?
C76 N8 C70 C69 -172.4(5) . . . . ?
Ni2 N8 C70 C69 6.7(6) . . . . ?
C76 N8 C70 C71 6.9(8) . . . . ?
Ni2 N8 C70 C71 -173.9(4) . . . . ?
N7 C69 C70 N8 4.5(7) . . . . ?
C68 C69 C70 N8 -179.0(5) . . . . ?
N7 C69 C70 C71 -174.9(5) . . . . ?
C68 C69 C70 C71 1.6(8) . . . . ?
N8 C70 C71 C74 -8.1(8) . . . . ?
C69 C70 C71 C74 171.3(5) . . . . ?
N8 C70 C71 C72 172.0(5) . . . . ?
C69 C70 C71 C72 -8.7(8) . . . . ?
C74 C71 C72 C73 -172.7(6) . . . . ?
C70 C71 C72 C73 7.2(8) . . . . ?
C71 C72 C73 C68 1.6(9) . . . . ?
C67 C68 C73 C72 171.0(6) . . . . ?
C69 C68 C73 C72 -8.6(8) . . . . ?
C70 C71 C74 C75 4.0(8) . . . . ?
C72 C71 C74 C75 -176.1(6) . . . . ?
C70 C71 C74 C77 -176.9(5) . . . . ?
C72 C71 C74 C77 3.0(9) . . . . ?
C71 C74 C75 C76 0.6(9) . . . . ?
C77 C74 C75 C76 -178.5(6) . . . . ?
C70 N8 C76 C75 -1.8(9) . . . . ?
Ni2 N8 C76 C75 179.2(4) . . . . ?
C74 C75 C76 N8 -1.9(10) . . . . ?
C75 C74 C77 C78 39.1(8) . . . . ?
C71 C74 C77 C78 -140.0(6) . . . . ?
C75 C74 C77 C82 -139.2(6) . . . . ?
C71 C74 C77 C82 41.7(8) . . . . ?
C82 C77 C78 C79 -1.1(8) . . . . ?
C74 C77 C78 C79 -179.5(5) . . . . ?
C77 C78 C79 C80 -0.1(9) . . . . ?
C78 C79 C80 C81 0.2(9) . . . . ?
C79 C80 C81 C82 0.9(10) . . . . ?
C80 C81 C82 C77 -2.2(9) . . . . ?
C78 C77 C82 C81 2.3(9) . . . . ?
C74 C77 C82 C81 -179.4(5) . . . . ?
C66 C67 C83 C88 -38.9(8) . . . . ?
C68 C67 C83 C88 140.6(6) . . . . ?
C66 C67 C83 C84 138.7(6) . . . . ?
C68 C67 C83 C84 -41.8(8) . . . . ?
C88 C83 C84 C85 -1.0(8) . . . . ?
C67 C83 C84 C85 -178.6(5) . . . . ?
C83 C84 C85 C86 2.1(9) . . . . ?
C84 C85 C86 C87 -2.1(10) . . . . ?
C85 C86 C87 C88 0.9(10) . . . . ?
C86 C87 C88 C83 0.2(9) . . . . ?
C84 C83 C88 C87 -0.1(8) . . . . ?
C67 C83 C88 C87 177.5(5) . . . . ?
