#------------------------------------------------------------------------------
#$Date: 2022-04-12 02:11:16 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709970.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_7709970
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         '2(C30 H18 Cl2 N4 Ni O4), 0.5(C H3 O)'
_chemical_formula_sum            'C60.5 H37.5 Cl4 N8 Ni2 O8.5'
_chemical_formula_weight         1271.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 93.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3453(5)
_cell_length_b                   31.1403(14)
_cell_length_c                   16.4048(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.294
_cell_measurement_theta_min      2.897
_cell_volume                     5276.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            96187
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8883.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2594
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0479
_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)+(0.0390P)²+4.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                5990
_reflns_number_total             9384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00669c2.cif
_cod_data_source_block           NI11
_cod_original_formula_sum        'C60.50 H37.50 Cl4 N8 Ni2 O8.50'
_cod_database_code               7709970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36301(4) 0.613394(14) 0.15092(3) 0.03662(14) Uani 1 1 d U . .
Cl1 Cl 0.71591(12) 0.71624(4) -0.10878(7) 0.0717(4) Uani 1 1 d U . .
O1 O 0.2531(2) 0.66877(7) 0.15219(14) 0.0397(6) Uani 1 1 d U . .
N1 N 0.4948(3) 0.64389(9) 0.07584(17) 0.0365(7) Uani 1 1 d U . .
C1 C 0.5923(4) 0.66967(12) 0.0975(2) 0.0458(10) Uani 1 1 d U . .
H1 H 0.6147 0.6728 0.1529 0.055 Uiso 1 1 calc R . .
Ni2 Ni 0.13509(4) 0.365977(14) 0.32247(3) 0.03507(13) Uani 1 1 d U . .
Cl2 Cl 0.17158(13) 0.56424(4) -0.22846(7) 0.0792(4) Uani 1 1 d U . .
N2 N 0.2977(3) 0.59191(9) 0.03312(18) 0.0407(7) Uani 1 1 d U . .
O2 O 0.2580(3) 0.51855(9) 0.2118(2) 0.0748(9) Uani 1 1 d U . .
H2 H 0.3265 0.5296 0.2000 0.112 Uiso 1 1 calc R . .
C2 C 0.6633(4) 0.69238(12) 0.0423(3) 0.0504(10) Uani 1 1 d U . .
H2A H 0.7305 0.7105 0.0606 0.060 Uiso 1 1 calc R . .
Cl3 Cl 0.21839(14) 0.42816(4) -0.05463(6) 0.0776(4) Uani 1 1 d U . .
O3 O 0.4622(3) 0.55738(8) 0.17518(16) 0.0551(7) Uani 1 1 d U . .
N3 N 0.1977(3) 0.58882(9) 0.20065(17) 0.0422(7) Uani 1 1 d U . .
C3 C 0.6326(4) 0.68762(12) -0.0388(2) 0.0474(10) Uani 1 1 d U . .
Cl4 Cl -0.27895(10) 0.26688(3) 0.06361(6) 0.0578(3) Uani 1 1 d U . .
O4 O 0.3942(3) 0.70022(9) 0.26784(18) 0.0640(8) Uani 1 1 d U . .
H4 H 0.3489 0.6919 0.2283 0.096 Uiso 1 1 calc R . .
N4 N 0.4641(3) 0.63117(10) 0.25903(17) 0.0419(8) Uani 1 1 d U . .
C4 C 0.5323(4) 0.65959(12) -0.0659(2) 0.0419(9) Uani 1 1 d U . .
O5 O 0.0481(2) 0.42212(7) 0.35709(15) 0.0436(6) Uani 1 1 d U . .
N5 N 0.1684(3) 0.38993(9) 0.20618(16) 0.0361(7) Uani 1 1 d U . .
C5 C 0.4668(3) 0.63859(11) -0.0055(2) 0.0365(9) Uani 1 1 d U . .
N6 N -0.0147(3) 0.33581(9) 0.24859(16) 0.0342(7) Uani 1 1 d U . .
O6 O 0.1275(3) 0.27524(8) 0.42793(17) 0.0547(7) Uani 1 1 d U . .
H6 H 0.1616 0.2847 0.3878 0.082 Uiso 1 1 calc R . .
C6 C 0.3610(3) 0.61020(11) -0.0285(2) 0.0378(9) Uani 1 1 d U . .
O7 O 0.2412(2) 0.31004(7) 0.31288(14) 0.0417(6) Uani 1 1 d U . .
N7 N 0.0596(3) 0.34502(9) 0.42943(16) 0.0350(7) Uani 1 1 d U . .
C7 C 0.3284(4) 0.60215(13) -0.1114(2) 0.0453(10) Uani 1 1 d U . .
O8 O 0.2638(3) 0.45773(8) 0.39357(18) 0.0600(8) Uani 1 1 d U . .
H8 H 0.1919 0.4482 0.3800 0.090 Uiso 1 1 calc R . .
N8 N 0.3145(3) 0.38765(10) 0.37004(16) 0.0399(7) Uani 1 1 d U . .
C8 C 0.3988(4) 0.62384(14) -0.1708(2) 0.0591(12) Uani 1 1 d U . .
H8A H 0.3775 0.6189 -0.2258 0.071 Uiso 1 1 calc R . .
C9 C 0.4951(4) 0.65123(14) -0.1499(2) 0.0571(12) Uani 1 1 d U . .
H9 H 0.5385 0.6650 -0.1906 0.068 Uiso 1 1 calc R . .
O9 O 0.5000 0.5000 0.0000 0.175(3) Uani 1 2 d SDU . .
C10 C 0.2253(4) 0.57385(14) -0.1289(3) 0.0529(11) Uani 1 1 d U . .
C11 C 0.1643(4) 0.55469(14) -0.0675(3) 0.0580(12) Uani 1 1 d U . .
H11 H 0.0979 0.5351 -0.0788 0.070 Uiso 1 1 calc R . .
C12 C 0.2030(4) 0.56494(13) 0.0130(3) 0.0533(11) Uani 1 1 d U . .
H12 H 0.1596 0.5521 0.0547 0.064 Uiso 1 1 calc R . .
C13 C 0.1041(4) 0.61977(12) 0.2061(2) 0.0415(9) Uani 1 1 d U . .
C14 C 0.1369(4) 0.66184(12) 0.1811(2) 0.0404(9) Uani 1 1 d U . .
C15 C 0.0450(4) 0.69355(14) 0.1868(2) 0.0527(11) Uani 1 1 d U . .
H15 H 0.0642 0.7214 0.1710 0.063 Uiso 1 1 calc R . .
C16 C -0.0765(4) 0.68465(19) 0.2158(3) 0.0697(14) Uani 1 1 d U . .
H16 H -0.1363 0.7068 0.2196 0.084 Uiso 1 1 calc R . .
C17 C -0.1089(4) 0.6444(2) 0.2385(3) 0.0740(15) Uani 1 1 d U . .
H17 H -0.1902 0.6391 0.2579 0.089 Uiso 1 1 calc R . .
C18 C -0.0194(4) 0.61071(16) 0.2328(2) 0.0557(11) Uani 1 1 d U . .
C19 C -0.0433(5) 0.56708(19) 0.2525(3) 0.0746(15) Uani 1 1 d U . .
H19 H -0.1240 0.5593 0.2700 0.090 Uiso 1 1 calc R . .
C20 C 0.0478(5) 0.53707(17) 0.2463(3) 0.0730(14) Uani 1 1 d U . .
H20 H 0.0307 0.5087 0.2594 0.088 Uiso 1 1 calc R . .
C21 C 0.1702(5) 0.54872(14) 0.2197(2) 0.0537(11) Uani 1 1 d U . .
C22 C 0.5393(4) 0.59753(14) 0.2903(2) 0.0489(10) Uani 1 1 d U . .
C23 C 0.5351(4) 0.55885(14) 0.2450(3) 0.0539(11) Uani 1 1 d U . .
C24 C 0.6040(4) 0.52412(16) 0.2765(3) 0.0745(14) Uani 1 1 d U . .
H24 H 0.6013 0.4981 0.2485 0.089 Uiso 1 1 calc R . .
C25 C 0.6771(5) 0.5276(2) 0.3496(4) 0.0905(18) Uani 1 1 d U . .
H25 H 0.7222 0.5037 0.3697 0.109 Uiso 1 1 calc R . .
C26 C 0.6854(5) 0.5643(2) 0.3925(3) 0.0823(17) Uani 1 1 d U . .
H26 H 0.7368 0.5657 0.4408 0.099 Uiso 1 1 calc R . .
C27 C 0.6149(4) 0.60117(18) 0.3634(2) 0.0614(12) Uani 1 1 d U . .
C28 C 0.6128(5) 0.6411(2) 0.4028(3) 0.0767(15) Uani 1 1 d U . .
H28 H 0.6625 0.6450 0.4512 0.092 Uiso 1 1 calc R . .
C29 C 0.5404(5) 0.67420(17) 0.3721(3) 0.0702(14) Uani 1 1 d U . .
H29 H 0.5404 0.7005 0.3989 0.084 Uiso 1 1 calc R . .
C30 C 0.4644(4) 0.66788(15) 0.2981(2) 0.0506(11) Uani 1 1 d U . .
C31 C 0.2520(4) 0.41959(12) 0.1866(2) 0.0467(10) Uani 1 1 d U . .
H31 H 0.3028 0.4325 0.2282 0.056 Uiso 1 1 calc R . .
C32 C 0.2681(4) 0.43249(12) 0.1067(2) 0.0542(11) Uani 1 1 d U . .
H32 H 0.3262 0.4543 0.0957 0.065 Uiso 1 1 calc RD . .
C33 C 0.1986(4) 0.41314(12) 0.0453(2) 0.0446(10) Uani 1 1 d U . .
C34 C 0.1077(3) 0.38098(11) 0.0618(2) 0.0372(9) Uani 1 1 d U . .
C35 C 0.0947(3) 0.37138(10) 0.1446(2) 0.0325(8) Uani 1 1 d U . .
C36 C -0.0020(3) 0.34158(10) 0.1676(2) 0.0319(8) Uani 1 1 d U . .
C37 C -0.0805(3) 0.32077(11) 0.1063(2) 0.0355(9) Uani 1 1 d U . .
C38 C -0.0601(4) 0.32994(12) 0.0231(2) 0.0443(10) Uani 1 1 d U . .
H38 H -0.1098 0.3159 -0.0176 0.053 Uiso 1 1 calc R . .
C39 C 0.0293(4) 0.35839(12) 0.0021(2) 0.0453(10) Uani 1 1 d U . .
H39 H 0.0403 0.3635 -0.0529 0.054 Uiso 1 1 calc R . .
C40 C -0.1766(3) 0.29323(11) 0.1335(2) 0.0404(9) Uani 1 1 d U . .
C41 C -0.1906(4) 0.28780(12) 0.2149(2) 0.0456(10) Uani 1 1 d U . .
H41 H -0.2546 0.2698 0.2331 0.055 Uiso 1 1 calc R . .
C42 C -0.1075(4) 0.30962(12) 0.2703(2) 0.0440(10) Uani 1 1 d U . .
H42 H -0.1178 0.3056 0.3257 0.053 Uiso 1 1 calc R . .
C43 C -0.0096(3) 0.37715(12) 0.4661(2) 0.0381(9) Uani 1 1 d U . .
C44 C -0.0136(4) 0.41762(12) 0.4260(2) 0.0412(9) Uani 1 1 d U . .
C45 C -0.0777(4) 0.45036(13) 0.4624(3) 0.0529(11) Uani 1 1 d U . .
H45 H -0.0789 0.4775 0.4388 0.063 Uiso 1 1 calc R . .
C46 C -0.1417(4) 0.44360(16) 0.5345(3) 0.0639(13) Uani 1 1 d U . .
H46 H -0.1853 0.4663 0.5575 0.077 Uiso 1 1 calc R . .
C47 C -0.1415(4) 0.40460(16) 0.5714(3) 0.0607(12) Uani 1 1 d U . .
H47 H -0.1860 0.4006 0.6185 0.073 Uiso 1 1 calc R . .
C48 C -0.0737(4) 0.37022(13) 0.5382(2) 0.0446(10) Uani 1 1 d U . .
C49 C -0.0627(4) 0.32866(15) 0.5729(2) 0.0571(11) Uani 1 1 d U . .
H49 H -0.1027 0.3227 0.6209 0.069 Uiso 1 1 calc R . .
C50 C 0.0049(4) 0.29767(14) 0.5372(2) 0.0543(11) Uani 1 1 d U . .
H50 H 0.0121 0.2705 0.5606 0.065 Uiso 1 1 calc R . .
C51 C 0.0648(4) 0.30673(12) 0.4639(2) 0.0409(9) Uani 1 1 d U . .
C52 C 0.4057(4) 0.35549(13) 0.3710(2) 0.0409(9) Uani 1 1 d U . .
C53 C 0.3640(4) 0.31476(12) 0.3410(2) 0.0412(9) Uani 1 1 d U . .
C54 C 0.4538(4) 0.28183(14) 0.3420(2) 0.0566(11) Uani 1 1 d U . .
H54 H 0.4297 0.2551 0.3208 0.068 Uiso 1 1 calc R . .
C55 C 0.5797(5) 0.28807(19) 0.3743(3) 0.0729(14) Uani 1 1 d U . .
H55 H 0.6371 0.2651 0.3764 0.088 Uiso 1 1 calc R . .
C56 C 0.6208(4) 0.3269(2) 0.4028(3) 0.0734(15) Uani 1 1 d U . .
H56 H 0.7055 0.3303 0.4239 0.088 Uiso 1 1 calc R . .
C57 C 0.5352(4) 0.36203(16) 0.4007(2) 0.0558(11) Uani 1 1 d U . .
C58 C 0.5678(5) 0.4038(2) 0.4257(3) 0.0758(15) Uani 1 1 d U . .
H58 H 0.6523 0.4098 0.4447 0.091 Uiso 1 1 calc R . .
C59 C 0.4795(5) 0.43563(17) 0.4228(3) 0.0657(13) Uani 1 1 d U . .
H59 H 0.5029 0.4633 0.4387 0.079 Uiso 1 1 calc R . .
C60 C 0.3496(4) 0.42627(14) 0.3949(2) 0.0478(10) Uani 1 1 d U . .
C61 C 0.5261(7) 0.4910(2) 0.0796(5) 0.052(2) Uani 0.50 1 d PDU . .
H61B H 0.6099 0.5022 0.0965 0.078 Uiso 0.50 1 calc PR . .
H61C H 0.5255 0.4604 0.0874 0.078 Uiso 0.50 1 calc PRD . .
H61A H 0.4617 0.5040 0.1115 0.078 Uiso 0.50 1 calc PRD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Ni1 O1 167.75(10) . . ?
O3 Ni1 N3 91.39(12) . . ?
O1 Ni1 N3 80.68(11) . . ?
O3 Ni1 N4 80.74(12) . . ?
O1 Ni1 N4 91.14(11) . . ?
N3 Ni1 N4 98.51(11) . . ?
O3 Ni1 N1 99.40(11) . . ?
O1 Ni1 N1 90.24(10) . . ?
N3 Ni1 N1 164.74(11) . . ?
N4 Ni1 N1 93.88(11) . . ?
O3 Ni1 N2 92.22(11) . . ?
O1 Ni1 N2 97.20(10) . . ?
N3 Ni1 N2 90.84(12) . . ?
N4 Ni1 N2 168.38(12) . . ?
N1 Ni1 N2 78.07(12) . . ?
C14 O1 Ni1 112.1(2) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Ni1 128.6(2) . . ?
C5 N1 Ni1 114.2(2) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
O5 Ni2 N7 80.91(11) . . ?
O5 Ni2 O7 167.61(9) . . ?
N7 Ni2 O7 91.51(10) . . ?
O5 Ni2 N8 90.90(11) . . ?
N7 Ni2 N8 98.95(11) . . ?
O7 Ni2 N8 80.55(11) . . ?
O5 Ni2 N5 92.62(10) . . ?
N7 Ni2 N5 167.22(11) . . ?
O7 Ni2 N5 96.62(10) . . ?
N8 Ni2 N5 92.12(11) . . ?
O5 Ni2 N6 102.47(10) . . ?
N7 Ni2 N6 92.65(11) . . ?
O7 Ni2 N6 87.57(10) . . ?
N8 Ni2 N6 163.56(11) . . ?
N5 Ni2 N6 77.92(11) . . ?
C12 N2 C6 117.6(3) . . ?
C12 N2 Ni1 128.6(3) . . ?
C6 N2 Ni1 113.8(2) . . ?
C21 O2 H2 109.5 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C23 O3 Ni1 112.9(2) . . ?
C21 N3 C13 119.0(3) . . ?
C21 N3 Ni1 129.2(3) . . ?
C13 N3 Ni1 111.5(2) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 Cl1 119.9(3) . . ?
C4 C3 Cl1 119.8(3) . . ?
C30 O4 H4 109.5 . . ?
C30 N4 C22 119.5(4) . . ?
C30 N4 Ni1 129.5(3) . . ?
C22 N4 Ni1 111.0(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C9 118.9(4) . . ?
C3 C4 C9 124.7(4) . . ?
C44 O5 Ni2 112.4(2) . . ?
C31 N5 C35 117.7(3) . . ?
C31 N5 Ni2 128.0(2) . . ?
C35 N5 Ni2 114.3(2) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C42 N6 C36 117.2(3) . . ?
C42 N6 Ni2 129.4(2) . . ?
C36 N6 Ni2 113.1(2) . . ?
C51 O6 H6 109.5 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 C5 116.9(3) . . ?
C7 C6 C5 120.0(4) . . ?
C53 O7 Ni2 112.3(2) . . ?
C51 N7 C43 118.4(3) . . ?
C51 N7 Ni2 129.9(3) . . ?
C43 N7 Ni2 111.7(2) . . ?
C10 C7 C6 116.7(4) . . ?
C10 C7 C8 125.0(4) . . ?
C6 C7 C8 118.3(4) . . ?
C60 O8 H8 109.5 . . ?
C60 N8 C52 119.0(3) . . ?
C60 N8 Ni2 129.6(3) . . ?
C52 N8 Ni2 111.4(2) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C4 121.1(4) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C61 O9 C61 180.0(6) . 3_665 ?
C11 C10 C7 120.4(4) . . ?
C11 C10 Cl2 119.3(3) . . ?
C7 C10 Cl2 120.3(4) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 123.5(4) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N3 C13 C18 122.6(4) . . ?
N3 C13 C14 116.6(3) . . ?
C18 C13 C14 120.8(4) . . ?
O1 C14 C15 123.2(4) . . ?
O1 C14 C13 119.1(3) . . ?
C15 C14 C13 117.7(4) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.0(4) . . ?
C13 C18 C19 115.9(4) . . ?
C17 C18 C19 125.1(5) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O2 C21 N3 119.4(4) . . ?
O2 C21 C20 118.9(4) . . ?
N3 C21 C20 121.7(5) . . ?
N4 C22 C27 122.1(4) . . ?
N4 C22 C23 116.7(4) . . ?
C27 C22 C23 121.2(4) . . ?
O3 C23 C24 123.3(4) . . ?
O3 C23 C22 118.6(4) . . ?
C24 C23 C22 118.1(4) . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.4(5) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C28 116.4(4) . . ?
C22 C27 C26 118.2(5) . . ?
C28 C27 C26 125.5(5) . . ?
C29 C28 C27 121.8(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N4 C30 O4 119.6(4) . . ?
N4 C30 C29 121.6(4) . . ?
O4 C30 C29 118.7(4) . . ?
N5 C31 C32 123.2(3) . . ?
N5 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 Cl3 120.1(3) . . ?
C34 C33 Cl3 119.3(3) . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 C39 118.6(3) . . ?
C33 C34 C39 125.5(3) . . ?
N5 C35 C34 123.2(3) . . ?
N5 C35 C36 116.8(3) . . ?
C34 C35 C36 120.0(3) . . ?
N6 C36 C37 123.6(3) . . ?
N6 C36 C35 116.9(3) . . ?
C37 C36 C35 119.4(3) . . ?
C40 C37 C36 116.2(3) . . ?
C40 C37 C38 125.0(3) . . ?
C36 C37 C38 118.7(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 121.7(3) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41 C40 C37 120.2(3) . . ?
C41 C40 Cl4 119.8(3) . . ?
C37 C40 Cl4 119.9(3) . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N6 C42 C41 123.8(3) . . ?
N6 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N7 C43 C48 122.3(3) . . ?
N7 C43 C44 116.2(3) . . ?
C48 C43 C44 121.6(3) . . ?
O5 C44 C45 123.8(4) . . ?
O5 C44 C43 118.8(3) . . ?
C45 C44 C43 117.4(4) . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 118.6(4) . . ?
C43 C48 C49 116.6(4) . . ?
C47 C48 C49 124.8(4) . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
N7 C51 O6 119.0(3) . . ?
N7 C51 C50 122.4(4) . . ?
O6 C51 C50 118.6(3) . . ?
N8 C52 C57 122.3(4) . . ?
N8 C52 C53 116.9(3) . . ?
C57 C52 C53 120.8(4) . . ?
O7 C53 C54 123.2(4) . . ?
O7 C53 C52 118.9(3) . . ?
C54 C53 C52 117.9(4) . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 125.1(4) . . ?
C58 C57 C52 116.3(4) . . ?
C56 C57 C52 118.7(4) . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 119.1(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
N8 C60 O8 120.0(4) . . ?
N8 C60 C59 121.7(4) . . ?
O8 C60 C59 118.3(4) . . ?
O9 C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O9 C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
H61C C61 H61A 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 O3 2.051(2) . ?
Ni1 O1 2.067(2) . ?
Ni1 N3 2.081(3) . ?
Ni1 N4 2.082(3) . ?
Ni1 N1 2.113(3) . ?
Ni1 N2 2.119(3) . ?
Cl1 C3 1.723(4) . ?
O1 C14 1.335(4) . ?
N1 C1 1.322(4) . ?
N1 C5 1.359(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.9300 . ?
Ni2 O5 2.061(2) . ?
Ni2 N7 2.066(3) . ?
Ni2 O7 2.070(2) . ?
Ni2 N8 2.085(3) . ?
Ni2 N5 2.095(3) . ?
Ni2 N6 2.131(3) . ?
Cl2 C10 1.722(4) . ?
N2 C12 1.319(5) . ?
N2 C6 1.360(4) . ?
O2 C21 1.318(5) . ?
O2 H2 0.8200 . ?
C2 C3 1.358(5) . ?
C2 H2A 0.9300 . ?
Cl3 C33 1.728(4) . ?
O3 C23 1.336(5) . ?
N3 C21 1.322(5) . ?
N3 C13 1.373(5) . ?
C3 C4 1.409(5) . ?
Cl4 C40 1.724(4) . ?
O4 C30 1.322(5) . ?
O4 H4 0.8200 . ?
N4 C30 1.311(5) . ?
N4 C22 1.386(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.434(5) . ?
O5 C44 1.337(4) . ?
N5 C31 1.318(4) . ?
N5 C35 1.360(4) . ?
C5 C6 1.441(5) . ?
N6 C42 1.323(4) . ?
N6 C36 1.355(4) . ?
O6 C51 1.331(4) . ?
O6 H6 0.8200 . ?
C6 C7 1.406(5) . ?
O7 C53 1.335(4) . ?
N7 C51 1.319(4) . ?
N7 C43 1.387(4) . ?
C7 C10 1.400(6) . ?
C7 C8 1.419(6) . ?
O8 C60 1.322(5) . ?
O8 H8 0.8200 . ?
N8 C60 1.315(5) . ?
N8 C52 1.375(4) . ?
C8 C9 1.342(6) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
O9 C61 1.347(8) . ?
O9 C61 1.347(8) 3_665 ?
C10 C11 1.357(6) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.402(5) . ?
C13 C14 1.420(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(6) . ?
C19 C20 1.336(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(6) . ?
C20 H20 0.9300 . ?
C22 C27 1.399(5) . ?
C22 C23 1.415(6) . ?
C23 C24 1.380(6) . ?
C24 C25 1.386(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.342(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.427(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(7) . ?
C28 C29 1.354(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.423(6) . ?
C29 H29 0.9300 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.345(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(5) . ?
C34 C35 1.404(5) . ?
C34 C39 1.422(5) . ?
C35 C36 1.431(5) . ?
C36 C37 1.414(5) . ?
C37 C40 1.404(5) . ?
C37 C38 1.421(5) . ?
C38 C39 1.339(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.361(5) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.404(5) . ?
C43 C44 1.421(5) . ?
C44 C45 1.371(5) . ?
C45 C46 1.404(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.357(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.406(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.416(5) . ?
C49 C50 1.345(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.412(5) . ?
C50 H50 0.9300 . ?
C52 C57 1.414(5) . ?
C52 C53 1.419(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.356(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.406(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.400(6) . ?
C58 C59 1.346(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.424(6) . ?
C59 H59 0.9300 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 H61A 0.9600 . ?
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
O2 H2 O3 0.82 1.72 2.535(4) 174.5 .
O4 H4 O1 0.82 1.71 2.525(4) 173.0 .
O6 H6 O7 0.82 1.71 2.524(3) 172.0 .
O8 H8 O5 0.82 1.72 2.533(4) 172.8 .
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
O3 Ni1 O1 C14 -51.2(6) . . . . ?
N3 Ni1 O1 C14 -1.0(2) . . . . ?
N4 Ni1 O1 C14 -99.4(2) . . . . ?
N1 Ni1 O1 C14 166.7(2) . . . . ?
N2 Ni1 O1 C14 88.7(2) . . . . ?
O3 Ni1 N1 C1 -89.7(3) . . . . ?
O1 Ni1 N1 C1 82.7(3) . . . . ?
N3 Ni1 N1 C1 135.8(4) . . . . ?
N4 Ni1 N1 C1 -8.5(3) . . . . ?
N2 Ni1 N1 C1 180.0(3) . . . . ?
O3 Ni1 N1 C5 96.2(2) . . . . ?
O1 Ni1 N1 C5 -91.4(2) . . . . ?
N3 Ni1 N1 C5 -38.3(5) . . . . ?
N4 Ni1 N1 C5 177.4(2) . . . . ?
N2 Ni1 N1 C5 5.9(2) . . . . ?
C5 N1 C1 C2 2.4(5) . . . . ?
Ni1 N1 C1 C2 -171.6(3) . . . . ?
O3 Ni1 N2 C12 78.1(3) . . . . ?
O1 Ni1 N2 C12 -94.0(3) . . . . ?
N3 Ni1 N2 C12 -13.3(3) . . . . ?
N4 Ni1 N2 C12 130.5(6) . . . . ?
N1 Ni1 N2 C12 177.3(3) . . . . ?
O3 Ni1 N2 C6 -104.5(2) . . . . ?
O1 Ni1 N2 C6 83.4(2) . . . . ?
N3 Ni1 N2 C6 164.1(2) . . . . ?
N4 Ni1 N2 C6 -52.1(7) . . . . ?
N1 Ni1 N2 C6 -5.3(2) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
O1 Ni1 O3 C23 -47.1(6) . . . . ?
N3 Ni1 O3 C23 -96.5(3) . . . . ?
N4 Ni1 O3 C23 1.9(3) . . . . ?
N1 Ni1 O3 C23 94.3(3) . . . . ?
N2 Ni1 O3 C23 172.6(3) . . . . ?
O3 Ni1 N3 C21 -13.7(3) . . . . ?
O1 Ni1 N3 C21 175.7(3) . . . . ?
N4 Ni1 N3 C21 -94.5(3) . . . . ?
N1 Ni1 N3 C21 121.5(5) . . . . ?
N2 Ni1 N3 C21 78.5(3) . . . . ?
O3 Ni1 N3 C13 172.4(2) . . . . ?
O1 Ni1 N3 C13 1.8(2) . . . . ?
N4 Ni1 N3 C13 91.6(2) . . . . ?
N1 Ni1 N3 C13 -52.3(5) . . . . ?
N2 Ni1 N3 C13 -95.3(2) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 Cl1 178.4(3) . . . . ?
O3 Ni1 N4 C30 178.9(3) . . . . ?
O1 Ni1 N4 C30 -10.3(3) . . . . ?
N3 Ni1 N4 C30 -91.1(3) . . . . ?
N1 Ni1 N4 C30 80.0(3) . . . . ?
N2 Ni1 N4 C30 125.6(6) . . . . ?
O3 Ni1 N4 C22 -1.2(2) . . . . ?
O1 Ni1 N4 C22 169.6(2) . . . . ?
N3 Ni1 N4 C22 88.8(2) . . . . ?
N1 Ni1 N4 C22 -100.1(2) . . . . ?
N2 Ni1 N4 C22 -54.5(7) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
Cl1 C3 C4 C5 -178.1(3) . . . . ?
C2 C3 C4 C9 -177.9(4) . . . . ?
Cl1 C3 C4 C9 2.5(5) . . . . ?
N7 Ni2 O5 C44 -1.6(2) . . . . ?
O7 Ni2 O5 C44 -54.5(6) . . . . ?
N8 Ni2 O5 C44 -100.5(2) . . . . ?
N5 Ni2 O5 C44 167.3(2) . . . . ?
N6 Ni2 O5 C44 89.1(2) . . . . ?
O5 Ni2 N5 C31 71.3(3) . . . . ?
N7 Ni2 N5 C31 130.4(5) . . . . ?
O7 Ni2 N5 C31 -100.5(3) . . . . ?
N8 Ni2 N5 C31 -19.7(3) . . . . ?
N6 Ni2 N5 C31 173.5(3) . . . . ?
O5 Ni2 N5 C35 -110.0(2) . . . . ?
N7 Ni2 N5 C35 -50.9(6) . . . . ?
O7 Ni2 N5 C35 78.3(2) . . . . ?
N8 Ni2 N5 C35 159.0(2) . . . . ?
N6 Ni2 N5 C35 -7.8(2) . . . . ?
C1 N1 C5 C4 -1.9(5) . . . . ?
Ni1 N1 C5 C4 172.9(3) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
Ni1 N1 C5 C6 -5.6(4) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C9 C4 C5 N1 179.5(3) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
C9 C4 C5 C6 -2.0(5) . . . . ?
O5 Ni2 N6 C42 -88.3(3) . . . . ?
N7 Ni2 N6 C42 -7.0(3) . . . . ?
O7 Ni2 N6 C42 84.4(3) . . . . ?
N8 Ni2 N6 C42 128.0(4) . . . . ?
N5 Ni2 N6 C42 -178.3(3) . . . . ?
O5 Ni2 N6 C36 99.0(2) . . . . ?
N7 Ni2 N6 C36 -179.7(2) . . . . ?
O7 Ni2 N6 C36 -88.3(2) . . . . ?
N8 Ni2 N6 C36 -44.7(5) . . . . ?
N5 Ni2 N6 C36 9.0(2) . . . . ?
C12 N2 C6 C7 1.1(5) . . . . ?
Ni1 N2 C6 C7 -176.6(3) . . . . ?
C12 N2 C6 C5 -178.2(3) . . . . ?
Ni1 N2 C6 C5 4.1(4) . . . . ?
N1 C5 C6 N2 1.0(5) . . . . ?
C4 C5 C6 N2 -177.6(3) . . . . ?
N1 C5 C6 C7 -178.3(3) . . . . ?
C4 C5 C6 C7 3.1(5) . . . . ?
O5 Ni2 O7 C53 -46.1(6) . . . . ?
N7 Ni2 O7 C53 -98.0(2) . . . . ?
N8 Ni2 O7 C53 0.8(2) . . . . ?
N5 Ni2 O7 C53 91.8(2) . . . . ?
N6 Ni2 O7 C53 169.4(2) . . . . ?
O5 Ni2 N7 C51 179.1(3) . . . . ?
O7 Ni2 N7 C51 -10.7(3) . . . . ?
N8 Ni2 N7 C51 -91.4(3) . . . . ?
N5 Ni2 N7 C51 118.9(5) . . . . ?
N6 Ni2 N7 C51 76.9(3) . . . . ?
O5 Ni2 N7 C43 1.6(2) . . . . ?
O7 Ni2 N7 C43 171.7(2) . . . . ?
N8 Ni2 N7 C43 91.1(2) . . . . ?
N5 Ni2 N7 C43 -58.7(6) . . . . ?
N6 Ni2 N7 C43 -100.6(2) . . . . ?
N2 C6 C7 C10 0.0(5) . . . . ?
C5 C6 C7 C10 179.3(3) . . . . ?
N2 C6 C7 C8 178.4(3) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
O5 Ni2 N8 C60 -11.8(3) . . . . ?
N7 Ni2 N8 C60 -92.8(3) . . . . ?
O7 Ni2 N8 C60 177.2(3) . . . . ?
N5 Ni2 N8 C60 80.8(3) . . . . ?
N6 Ni2 N8 C60 132.9(4) . . . . ?
O5 Ni2 N8 C52 170.6(2) . . . . ?
N7 Ni2 N8 C52 89.7(2) . . . . ?
O7 Ni2 N8 C52 -0.4(2) . . . . ?
N5 Ni2 N8 C52 -96.7(2) . . . . ?
N6 Ni2 N8 C52 -44.6(5) . . . . ?
C10 C7 C8 C9 178.7(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C4 0.6(6) . . . . ?
C5 C4 C9 C8 0.2(6) . . . . ?
C3 C4 C9 C8 179.6(4) . . . . ?
C6 C7 C10 C11 -1.8(5) . . . . ?
C8 C7 C10 C11 180.0(4) . . . . ?
C6 C7 C10 Cl2 176.2(3) . . . . ?
C8 C7 C10 Cl2 -2.0(5) . . . . ?
C7 C10 C11 C12 2.3(6) . . . . ?
Cl2 C10 C11 C12 -175.7(3) . . . . ?
C6 N2 C12 C11 -0.6(6) . . . . ?
Ni1 N2 C12 C11 176.7(3) . . . . ?
C10 C11 C12 N2 -1.1(6) . . . . ?
C21 N3 C13 C18 1.3(5) . . . . ?
Ni1 N3 C13 C18 175.9(3) . . . . ?
C21 N3 C13 C14 -177.0(3) . . . . ?
Ni1 N3 C13 C14 -2.4(4) . . . . ?
Ni1 O1 C14 C15 -178.9(3) . . . . ?
Ni1 O1 C14 C13 0.0(4) . . . . ?
N3 C13 C14 O1 1.7(5) . . . . ?
C18 C13 C14 O1 -176.6(3) . . . . ?
N3 C13 C14 C15 -179.4(3) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
O1 C14 C15 C16 178.6(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
N3 C13 C18 C17 178.5(3) . . . . ?
C14 C13 C18 C17 -3.2(5) . . . . ?
N3 C13 C18 C19 -1.2(5) . . . . ?
C14 C13 C18 C19 177.0(3) . . . . ?
C16 C17 C18 C13 2.2(6) . . . . ?
C16 C17 C18 C19 -178.1(4) . . . . ?
C13 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C13 N3 C21 O2 177.6(3) . . . . ?
Ni1 N3 C21 O2 4.1(5) . . . . ?
C13 N3 C21 C20 -0.7(5) . . . . ?
Ni1 N3 C21 C20 -174.1(3) . . . . ?
C19 C20 C21 O2 -178.2(4) . . . . ?
C19 C20 C21 N3 0.1(6) . . . . ?
C30 N4 C22 C27 1.0(5) . . . . ?
Ni1 N4 C22 C27 -178.9(3) . . . . ?
C30 N4 C22 C23 -179.7(3) . . . . ?
Ni1 N4 C22 C23 0.4(4) . . . . ?
Ni1 O3 C23 C24 175.8(3) . . . . ?
Ni1 O3 C23 C22 -2.3(4) . . . . ?
N4 C22 C23 O3 1.3(5) . . . . ?
C27 C22 C23 O3 -179.4(3) . . . . ?
N4 C22 C23 C24 -176.9(3) . . . . ?
C27 C22 C23 C24 2.4(6) . . . . ?
O3 C23 C24 C25 -179.5(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
N4 C22 C27 C28 -1.4(6) . . . . ?
C23 C22 C27 C28 179.3(4) . . . . ?
N4 C22 C27 C26 177.6(4) . . . . ?
C23 C22 C27 C26 -1.7(6) . . . . ?
C25 C26 C27 C22 -0.2(7) . . . . ?
C25 C26 C27 C28 178.7(5) . . . . ?
C22 C27 C28 C29 0.7(6) . . . . ?
C26 C27 C28 C29 -178.2(4) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C22 N4 C30 O4 179.0(3) . . . . ?
Ni1 N4 C30 O4 -1.1(5) . . . . ?
C22 N4 C30 C29 0.1(6) . . . . ?
Ni1 N4 C30 C29 179.9(3) . . . . ?
C28 C29 C30 N4 -0.6(6) . . . . ?
C28 C29 C30 O4 -179.6(4) . . . . ?
C35 N5 C31 C32 -0.1(6) . . . . ?
Ni2 N5 C31 C32 178.6(3) . . . . ?
N5 C31 C32 C33 -2.2(6) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
C31 C32 C33 Cl3 -179.2(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
Cl3 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C34 C39 -180.0(4) . . . . ?
Cl3 C33 C34 C39 1.0(5) . . . . ?
C31 N5 C35 C34 2.9(5) . . . . ?
Ni2 N5 C35 C34 -176.0(3) . . . . ?
C31 N5 C35 C36 -175.5(3) . . . . ?
Ni2 N5 C35 C36 5.6(4) . . . . ?
C33 C34 C35 N5 -3.2(5) . . . . ?
C39 C34 C35 N5 177.4(3) . . . . ?
C33 C34 C35 C36 175.2(3) . . . . ?
C39 C34 C35 C36 -4.2(5) . . . . ?
C42 N6 C36 C37 -1.1(5) . . . . ?
Ni2 N6 C36 C37 172.6(2) . . . . ?
C42 N6 C36 C35 177.3(3) . . . . ?
Ni2 N6 C36 C35 -9.0(4) . . . . ?
N5 C35 C36 N6 2.5(4) . . . . ?
C34 C35 C36 N6 -176.0(3) . . . . ?
N5 C35 C36 C37 -179.1(3) . . . . ?
C34 C35 C36 C37 2.4(5) . . . . ?
N6 C36 C37 C40 0.7(5) . . . . ?
C35 C36 C37 C40 -177.6(3) . . . . ?
N6 C36 C37 C38 178.8(3) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C40 C37 C38 C39 176.3(4) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C37 C38 C39 C34 -0.3(6) . . . . ?
C35 C34 C39 C38 3.1(5) . . . . ?
C33 C34 C39 C38 -176.2(4) . . . . ?
C36 C37 C40 C41 0.1(5) . . . . ?
C38 C37 C40 C41 -177.8(3) . . . . ?
C36 C37 C40 Cl4 179.1(2) . . . . ?
C38 C37 C40 Cl4 1.2(5) . . . . ?
C37 C40 C41 C42 -0.6(5) . . . . ?
Cl4 C40 C41 C42 -179.5(3) . . . . ?
C36 N6 C42 C41 0.6(5) . . . . ?
Ni2 N6 C42 C41 -171.9(3) . . . . ?
C40 C41 C42 N6 0.3(6) . . . . ?
C51 N7 C43 C48 0.0(5) . . . . ?
Ni2 N7 C43 C48 177.9(3) . . . . ?
C51 N7 C43 C44 -179.2(3) . . . . ?
Ni2 N7 C43 C44 -1.4(4) . . . . ?
Ni2 O5 C44 C45 179.2(3) . . . . ?
Ni2 O5 C44 C43 1.3(4) . . . . ?
N7 C43 C44 O5 0.0(5) . . . . ?
C48 C43 C44 O5 -179.2(3) . . . . ?
N7 C43 C44 C45 -177.9(3) . . . . ?
C48 C43 C44 C45 2.8(5) . . . . ?
O5 C44 C45 C46 179.5(3) . . . . ?
C43 C44 C45 C46 -2.7(5) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
N7 C43 C48 C47 179.9(3) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
N7 C43 C48 C49 1.0(5) . . . . ?
C44 C43 C48 C49 -179.8(3) . . . . ?
C46 C47 C48 C43 -1.2(6) . . . . ?
C46 C47 C48 C49 177.6(4) . . . . ?
C43 C48 C49 C50 -0.7(6) . . . . ?
C47 C48 C49 C50 -179.5(4) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C43 N7 C51 O6 177.9(3) . . . . ?
Ni2 N7 C51 O6 0.6(5) . . . . ?
C43 N7 C51 C50 -1.3(5) . . . . ?
Ni2 N7 C51 C50 -178.7(3) . . . . ?
C49 C50 C51 N7 1.6(6) . . . . ?
C49 C50 C51 O6 -177.7(4) . . . . ?
C60 N8 C52 C57 2.3(5) . . . . ?
Ni2 N8 C52 C57 -179.9(3) . . . . ?
C60 N8 C52 C53 -177.9(3) . . . . ?
Ni2 N8 C52 C53 -0.1(4) . . . . ?
Ni2 O7 C53 C54 179.2(3) . . . . ?
Ni2 O7 C53 C52 -1.1(4) . . . . ?
N8 C52 C53 O7 0.8(5) . . . . ?
C57 C52 C53 O7 -179.4(3) . . . . ?
N8 C52 C53 C54 -179.5(3) . . . . ?
C57 C52 C53 C54 0.3(5) . . . . ?
O7 C53 C54 C55 -178.0(4) . . . . ?
C52 C53 C54 C55 2.3(5) . . . . ?
C53 C54 C55 C56 -2.7(7) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -177.7(4) . . . . ?
C55 C56 C57 C52 2.2(6) . . . . ?
N8 C52 C57 C58 -2.9(5) . . . . ?
C53 C52 C57 C58 177.3(4) . . . . ?
N8 C52 C57 C56 177.2(3) . . . . ?
C53 C52 C57 C56 -2.5(5) . . . . ?
C56 C57 C58 C59 -179.0(4) . . . . ?
C52 C57 C58 C59 1.1(6) . . . . ?
C57 C58 C59 C60 1.1(7) . . . . ?
C52 N8 C60 O8 179.2(3) . . . . ?
Ni2 N8 C60 O8 1.9(5) . . . . ?
C52 N8 C60 C59 0.1(5) . . . . ?
Ni2 N8 C60 C59 -177.3(3) . . . . ?
C58 C59 C60 N8 -1.8(6) . . . . ?
C58 C59 C60 O8 179.1(4) . . . . ?
