#------------------------------------------------------------------------------
#$Date: 2021-10-29 05:31:07 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243801.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_7243801
loop_
_publ_author_name
'Oulmidi, Afaf'
'Radi, Smaail'
'Idir, Abderrazak'
'Zyad, Abdelmajid'
'Kabach, Imad'
'Nhiri, Mohamed'
'Robeyns, Koen'
'Rotaru, Aurelian'
'Garcia, Yann'
_publ_section_title
;
 Synthesis and cytotoxicity against tumor cells of pincer N-heterocyclic
 ligands and their transition metal complexes
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34742
_journal_page_last               34753
_journal_paper_doi               10.1039/D1RA05918A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C38 H42 N10 Ni O8, 2(Cl O4) [+ solvent]'
_chemical_formula_sum            'C38 H42 Cl2 N10 Ni O16'
_chemical_formula_weight         1024.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5243(11)
_cell_length_b                   13.8841(4)
_cell_length_c                   22.5685(9)
_cell_measurement_reflns_used    17306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6440
_cell_measurement_theta_min      3.0450
_cell_volume                     8902.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       MAR
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 2.0° '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39648
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_recrystallization_method
'diffusion of ether in nitromethane solution'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+15.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7796
_reflns_number_total             8411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra05918a2.cif
_cod_data_source_block           yg_B1M6_2
_cod_original_cell_volume        8902.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243801
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.63051(2) 0.81145(2) 0.39095(2) 0.02006(8) Uani 1 1 d . . . . .
N2 N 0.65922(5) 0.94297(11) 0.39857(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.70576(6) 0.95188(14) 0.41351(8) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.72854(7) 1.03922(14) 0.42813(9) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.7619 1.0440 0.4395 0.033 Uiso 1 1 calc R U . . .
C5 C 0.70015(8) 1.11947(15) 0.42527(10) 0.0324(4) Uani 1 1 d . . . . .
H5 H 0.7144 1.1807 0.4359 0.039 Uiso 1 1 calc R U . . .
C6 C 0.65158(7) 1.11245(14) 0.40730(10) 0.0308(4) Uani 1 1 d . . . . .
H6 H 0.6321 1.1677 0.4042 0.037 Uiso 1 1 calc R U . . .
C7 C 0.63265(7) 1.02137(14) 0.39402(8) 0.0246(4) Uani 1 1 d . . . . .
N8 N 0.72909(5) 0.86282(11) 0.41269(7) 0.0223(3) Uani 1 1 d . . . . .
N9 N 0.70581(5) 0.78069(11) 0.42090(7) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.73445(7) 0.70928(14) 0.41437(8) 0.0241(4) Uani 1 1 d . . . . .
C11 C 0.77486(7) 0.74469(15) 0.40118(9) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.8000 0.7080 0.3941 0.034 Uiso 1 1 calc R U . . .
C12 C 0.77093(7) 0.84301(15) 0.40042(9) 0.0278(4) Uani 1 1 d . . . . .
C13 C 0.80363(8) 0.91705(17) 0.38859(13) 0.0420(6) Uani 1 1 d . . . . .
H13A H 0.7859 0.9640 0.3587 0.063 Uiso 1 1 calc R U . . .
H13B H 0.8274 0.8861 0.3720 0.063 Uiso 1 1 calc R U . . .
H13C H 0.8191 0.9500 0.4272 0.063 Uiso 1 1 calc R U . . .
C14 C 0.72444(7) 0.60731(14) 0.42696(9) 0.0255(4) Uani 1 1 d . . . . .
O15 O 0.70365(5) 0.58441(10) 0.46379(6) 0.0301(3) Uani 1 1 d . . . . .
O16 O 0.74305(6) 0.54767(10) 0.39391(7) 0.0363(3) Uani 1 1 d . . . . .
C17 C 0.74277(10) 0.44417(15) 0.40847(12) 0.0440(6) Uani 1 1 d . . . . .
H17A H 0.7174 0.4304 0.4282 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7732 0.4258 0.4375 0.053 Uiso 1 1 calc R U . . .
C18 C 0.73507(10) 0.38781(17) 0.35069(12) 0.0454(6) Uani 1 1 d . . . . .
H18A H 0.7035 0.4012 0.3240 0.068 Uiso 1 1 calc R U . . .
H18B H 0.7379 0.3189 0.3605 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7587 0.4061 0.3295 0.068 Uiso 1 1 calc R U . . .
N19 N 0.58391(6) 1.00035(11) 0.37402(7) 0.0246(3) Uani 1 1 d . . . . .
N20 N 0.57151(5) 0.90524(12) 0.36723(7) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.52509(7) 0.90613(15) 0.34224(9) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.50770(7) 0.99991(16) 0.33241(10) 0.0324(4) Uani 1 1 d . . . . .
H22 H 0.4759 1.0186 0.3151 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54556(7) 1.05959(15) 0.35256(9) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.54641(8) 1.16691(16) 0.35081(12) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.5571 1.1920 0.3929 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5147 1.1911 0.3311 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5680 1.1882 0.3273 0.061 Uiso 1 1 calc R U . . .
C25 C 0.49605(7) 0.81819(16) 0.32693(10) 0.0338(5) Uani 1 1 d . . . . .
O26 O 0.45498(6) 0.82175(13) 0.30173(10) 0.0587(5) Uani 1 1 d . . . . .
O27 O 0.51988(5) 0.73791(12) 0.34343(9) 0.0494(5) Uani 1 1 d . . . . .
C28 C 0.49235(9) 0.64920(19) 0.32918(15) 0.0587(8) Uani 1 1 d . . . . .
H28A H 0.5134 0.5947 0.3269 0.070 Uiso 1 1 calc R U . . .
H28B H 0.4689 0.6555 0.2886 0.070 Uiso 1 1 calc R U . . .
C29 C 0.46800(12) 0.6296(3) 0.37704(16) 0.0765(11) Uani 1 1 d . . . . .
H29A H 0.4905 0.6341 0.4178 0.115 Uiso 1 1 calc R U . . .
H29B H 0.4544 0.5647 0.3712 0.115 Uiso 1 1 calc R U . . .
H29C H 0.4428 0.6770 0.3739 0.115 Uiso 1 1 calc R U . . .
N32 N 0.61468(5) 0.67068(11) 0.38178(7) 0.0222(3) Uani 1 1 d . . . . .
C33 C 0.62054(7) 0.62288(14) 0.33307(9) 0.0256(4) Uani 1 1 d . . . . .
C34 C 0.61463(8) 0.52403(15) 0.32687(10) 0.0337(5) Uani 1 1 d . . . . .
H34 H 0.6174 0.4913 0.2911 0.040 Uiso 1 1 calc R U . . .
C35 C 0.60452(8) 0.47515(15) 0.37518(11) 0.0365(5) Uani 1 1 d . . . . .
H35 H 0.6007 0.4072 0.3727 0.044 Uiso 1 1 calc R U . . .
C36 C 0.59978(8) 0.52289(15) 0.42696(10) 0.0325(4) Uani 1 1 d . . . . .
H36 H 0.5936 0.4892 0.4605 0.039 Uiso 1 1 calc R U . . .
C37 C 0.60448(6) 0.62189(14) 0.42755(9) 0.0249(4) Uani 1 1 d . . . . .
N38 N 0.63317(6) 0.68420(11) 0.29004(7) 0.0252(3) Uani 1 1 d . . . . .
N39 N 0.63321(5) 0.78133(11) 0.30094(7) 0.0238(3) Uani 1 1 d . . . . .
C40 C 0.64626(7) 0.82175(15) 0.25485(9) 0.0273(4) Uani 1 1 d . . . . .
C41 C 0.65533(7) 0.75208(16) 0.21482(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.6655 0.7633 0.1789 0.040 Uiso 1 1 calc R U . . .
C42 C 0.64684(7) 0.66486(16) 0.23737(9) 0.0312(4) Uani 1 1 d . . . . .
C43 C 0.65116(10) 0.56721(17) 0.21237(11) 0.0439(6) Uani 1 1 d . . . . .
H43A H 0.6610 0.5730 0.1744 0.066 Uiso 1 1 calc R U . . .
H43B H 0.6207 0.5344 0.2034 0.066 Uiso 1 1 calc R U . . .
H43C H 0.6746 0.5299 0.2428 0.066 Uiso 1 1 calc R U . . .
C44 C 0.64562(7) 0.92828(15) 0.24783(9) 0.0292(4) Uani 1 1 d . . . . .
O45 O 0.62253(6) 0.98201(11) 0.26893(7) 0.0371(3) Uani 1 1 d . . . . .
O46 O 0.67333(6) 0.95344(12) 0.21251(8) 0.0453(4) Uani 1 1 d . . . . .
C47 C 0.67546(10) 1.05663(19) 0.19993(12) 0.0484(6) Uani 1 1 d . . . . .
H47A H 0.6444 1.0864 0.1968 0.058 Uiso 1 1 calc R U . . .
H47B H 0.6829 1.0659 0.1601 0.058 Uiso 1 1 calc R U . . .
C48 C 0.71210(13) 1.1045(3) 0.24986(16) 0.0770(10) Uani 1 1 d . . . . .
H48A H 0.7022 1.1040 0.2880 0.116 Uiso 1 1 calc R U . . .
H48B H 0.7162 1.1711 0.2380 0.116 Uiso 1 1 calc R U . . .
H48C H 0.7419 1.0697 0.2565 0.116 Uiso 1 1 calc R U . . .
N49 N 0.60017(6) 0.68289(11) 0.47594(7) 0.0245(3) Uani 1 1 d . . . . .
N50 N 0.61379(6) 0.77682(11) 0.47407(7) 0.0239(3) Uani 1 1 d . . . . .
C51 C 0.60048(7) 0.81979(14) 0.51940(9) 0.0259(4) Uani 1 1 d . . . . .
C52 C 0.57863(7) 0.75538(15) 0.55007(9) 0.0316(4) Uani 1 1 d . . . . .
H52 H 0.5661 0.7695 0.5837 0.038 Uiso 1 1 calc R U . . .
C53 C 0.57877(7) 0.66828(15) 0.52245(9) 0.0299(4) Uani 1 1 d . . . . .
C54 C 0.56050(9) 0.57427(16) 0.53819(11) 0.0402(5) Uani 1 1 d . . . . .
H54A H 0.5438 0.5844 0.5697 0.060 Uiso 1 1 calc R U . . .
H54B H 0.5869 0.5300 0.5540 0.060 Uiso 1 1 calc R U . . .
H54C H 0.5389 0.5467 0.5012 0.060 Uiso 1 1 calc R U . . .
C55 C 0.61005(7) 0.92402(15) 0.53198(9) 0.0297(4) Uani 1 1 d . . . . .
O56 O 0.64095(6) 0.96720(12) 0.51891(8) 0.0449(4) Uani 1 1 d . . . . .
O57 O 0.58046(6) 0.95855(11) 0.56178(9) 0.0467(4) Uani 1 1 d . . . . .
C58 C 0.58291(10) 1.06149(18) 0.57599(15) 0.0550(7) Uani 1 1 d . . . . .
H58A H 0.6132 1.0882 0.5725 0.066 Uiso 1 1 calc R U . . .
H58B H 0.5811 1.0717 0.6187 0.066 Uiso 1 1 calc R U . . .
C59 C 0.54281(12) 1.1114(2) 0.53181(15) 0.0643(8) Uani 1 1 d . . . . .
H59A H 0.5452 1.1022 0.4897 0.096 Uiso 1 1 calc R U . . .
H59B H 0.5439 1.1804 0.5414 0.096 Uiso 1 1 calc R U . . .
H59C H 0.5130 1.0844 0.5354 0.096 Uiso 1 1 calc R U . . .
Cl81 Cl 0.60201(3) 0.29333(5) 0.21784(3) 0.04958(16) Uani 1 1 d . . . . .
O82 O 0.64223(10) 0.2897(2) 0.19516(12) 0.0990(10) Uani 1 1 d . . . . .
O83 O 0.61586(8) 0.30416(14) 0.28291(9) 0.0587(5) Uani 1 1 d . . . . .
O84 O 0.57361(14) 0.37423(19) 0.19130(14) 0.1221(12) Uani 1 1 d . . . . .
O85 O 0.57544(7) 0.20817(14) 0.20053(9) 0.0561(5) Uani 1 1 d . . . . .
Cl86 Cl 0.85080(4) 0.19312(7) 0.47389(4) 0.03170(19) Uani 0.919(3) 1 d D . P A 1
O87 O 0.81641(11) 0.17658(19) 0.50609(13) 0.0739(8) Uani 0.919(3) 1 d D . P A 1
O88 O 0.89436(8) 0.20746(17) 0.51857(11) 0.0687(7) Uani 0.919(3) 1 d D . P A 1
O89 O 0.85341(10) 0.11059(15) 0.43759(11) 0.0689(7) Uani 0.919(3) 1 d D . P A 1
O90 O 0.83890(10) 0.27553(15) 0.43592(11) 0.0665(7) Uani 0.919(3) 1 d D . P A 1
Cl6B Cl 0.8450(5) 0.1898(9) 0.4603(5) 0.03170(19) Uani 0.081(3) 1 d D . P A 2
O87B O 0.8292(11) 0.1433(19) 0.5068(11) 0.0739(8) Uani 0.081(3) 1 d D . P A 2
O88B O 0.8854(6) 0.1396(16) 0.4546(11) 0.0687(7) Uani 0.081(3) 1 d D . P A 2
O89B O 0.8082(7) 0.1790(15) 0.4049(8) 0.0689(7) Uani 0.081(3) 1 d D . P A 2
O90B O 0.8552(9) 0.2882(10) 0.4732(11) 0.0665(7) Uani 0.081(3) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N2 Ni1 N32 168.21(6) . . ?
N2 Ni1 N39 97.96(6) . . ?
N32 Ni1 N39 76.99(6) . . ?
N2 Ni1 N50 109.03(6) . . ?
N32 Ni1 N50 76.51(6) . . ?
N39 Ni1 N50 153.01(6) . . ?
N2 Ni1 N20 76.19(6) . . ?
N32 Ni1 N20 114.78(6) . . ?
N39 Ni1 N20 97.05(6) . . ?
N50 Ni1 N20 89.41(6) . . ?
N2 Ni1 N9 77.29(6) . . ?
N32 Ni1 N9 91.74(6) . . ?
N39 Ni1 N9 87.54(6) . . ?
N50 Ni1 N9 98.30(6) . . ?
N20 Ni1 N9 153.46(6) . . ?
C3 N2 C7 119.43(16) . . ?
C3 N2 Ni1 119.44(13) . . ?
C7 N2 Ni1 120.89(13) . . ?
N2 C3 C4 123.00(18) . . ?
N2 C3 N8 112.83(16) . . ?
C4 C3 N8 124.17(17) . . ?
C3 C4 C5 116.46(18) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C6 C5 C4 121.52(19) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 116.99(19) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N2 C7 C6 122.48(18) . . ?
N2 C7 N19 112.52(16) . . ?
C6 C7 N19 125.00(18) . . ?
C12 N8 N9 112.00(15) . . ?
C12 N8 C3 130.37(16) . . ?
N9 N8 C3 117.44(14) . . ?
C10 N9 N8 104.28(14) . . ?
C10 N9 Ni1 137.09(13) . . ?
N8 N9 Ni1 107.55(11) . . ?
N9 C10 C11 111.43(17) . . ?
N9 C10 C14 121.31(17) . . ?
C11 C10 C14 126.95(17) . . ?
C12 C11 C10 106.22(17) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
N8 C12 C11 106.05(17) . . ?
N8 C12 C13 124.46(18) . . ?
C11 C12 C13 129.49(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 O16 126.13(18) . . ?
O15 C14 C10 123.24(17) . . ?
O16 C14 C10 110.58(16) . . ?
C14 O16 C17 117.00(16) . . ?
O16 C17 C18 109.07(19) . . ?
O16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N20 N19 C23 111.60(16) . . ?
N20 N19 C7 116.89(15) . . ?
C23 N19 C7 131.00(17) . . ?
C21 N20 N19 104.56(16) . . ?
C21 N20 Ni1 142.28(14) . . ?
N19 N20 Ni1 112.81(11) . . ?
N20 C21 C22 111.56(18) . . ?
N20 C21 C25 123.76(18) . . ?
C22 C21 C25 124.68(18) . . ?
C23 C22 C21 106.31(18) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C22 C23 N19 105.95(18) . . ?
C22 C23 C24 127.99(19) . . ?
N19 C23 C24 126.04(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O26 C25 O27 124.5(2) . . ?
O26 C25 C21 121.8(2) . . ?
O27 C25 C21 113.71(18) . . ?
C25 O27 C28 115.38(18) . . ?
O27 C28 C29 110.3(3) . . ?
O27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 N32 C37 119.44(17) . . ?
C33 N32 Ni1 119.36(13) . . ?
C37 N32 Ni1 120.59(13) . . ?
N32 C33 C34 122.31(18) . . ?
N32 C33 N38 112.54(16) . . ?
C34 C33 N38 125.16(18) . . ?
C35 C34 C33 117.02(19) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C36 C35 C34 121.6(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 116.88(19) . . ?
C37 C36 H36 121.6 . . ?
C35 C36 H36 121.6 . . ?
N32 C37 C36 122.69(18) . . ?
N32 C37 N49 112.32(16) . . ?
C36 C37 N49 124.98(18) . . ?
N39 N38 C42 111.07(16) . . ?
N39 N38 C33 117.13(15) . . ?
C42 N38 C33 131.79(17) . . ?
C40 N39 N38 105.15(15) . . ?
C40 N39 Ni1 140.37(14) . . ?
N38 N39 Ni1 111.83(11) . . ?
N39 C40 C41 111.17(18) . . ?
N39 C40 C44 120.39(18) . . ?
C41 C40 C44 128.19(18) . . ?
C42 C41 C40 106.64(18) . . ?
C42 C41 H41 126.7 . . ?
C40 C41 H41 126.7 . . ?
C41 C42 N38 105.97(18) . . ?
C41 C42 C43 128.67(19) . . ?
N38 C42 C43 125.37(19) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O45 C44 O46 125.7(2) . . ?
O45 C44 C40 124.83(18) . . ?
O46 C44 C40 109.39(18) . . ?
C44 O46 C47 115.93(18) . . ?
O46 C47 C48 110.5(2) . . ?
O46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
O46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N50 N49 C53 111.28(16) . . ?
N50 N49 C37 117.23(15) . . ?
C53 N49 C37 130.94(16) . . ?
C51 N50 N49 104.61(15) . . ?
C51 N50 Ni1 139.98(13) . . ?
N49 N50 Ni1 112.61(11) . . ?
N50 C51 C52 111.57(18) . . ?
N50 C51 C55 120.13(17) . . ?
C52 C51 C55 128.29(18) . . ?
C53 C52 C51 106.46(18) . . ?
C53 C52 H52 126.8 . . ?
C51 C52 H52 126.8 . . ?
C52 C53 N49 106.08(17) . . ?
C52 C53 C54 128.46(19) . . ?
N49 C53 C54 125.46(19) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 O57 126.6(2) . . ?
O56 C55 C51 124.03(19) . . ?
O57 C55 C51 109.34(17) . . ?
C55 O57 C58 117.63(18) . . ?
O57 C58 C59 108.9(2) . . ?
O57 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
O57 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O85 Cl81 O82 109.09(15) . . ?
O85 Cl81 O83 110.86(12) . . ?
O82 Cl81 O83 110.08(15) . . ?
O85 Cl81 O84 108.83(17) . . ?
O82 Cl81 O84 109.3(2) . . ?
O83 Cl81 O84 108.68(16) . . ?
O90 Cl86 O88 110.20(17) . . ?
O90 Cl86 O87 110.28(18) . . ?
O88 Cl86 O87 107.22(18) . . ?
O90 Cl86 O89 110.22(16) . . ?
O88 Cl86 O89 110.01(17) . . ?
O87 Cl86 O89 108.84(16) . . ?
O90B Cl6B O87B 112.7(12) . . ?
O90B Cl6B O88B 110.8(12) . . ?
O87B Cl6B O88B 107.3(12) . . ?
O90B Cl6B O89B 110.6(12) . . ?
O87B Cl6B O89B 106.2(12) . . ?
O88B Cl6B O89B 109.1(11) . . ?
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 N2 2.0008(15) . ?
Ni1 N32 2.0072(16) . ?
Ni1 N39 2.0966(16) . ?
Ni1 N50 2.1207(16) . ?
Ni1 N20 2.1236(16) . ?
Ni1 N9 2.1826(16) . ?
N2 C3 1.329(2) . ?
N2 C7 1.329(2) . ?
C3 C4 1.382(3) . ?
C3 N8 1.418(2) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 N19 1.416(2) . ?
N8 C12 1.365(2) . ?
N8 N9 1.370(2) . ?
N9 C10 1.337(2) . ?
C10 C11 1.395(3) . ?
C10 C14 1.489(3) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.483(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O15 1.203(2) . ?
C14 O16 1.329(2) . ?
O16 C17 1.475(3) . ?
C17 C18 1.484(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N19 N20 1.368(2) . ?
N19 C23 1.376(3) . ?
N20 C21 1.333(2) . ?
C21 C22 1.395(3) . ?
C21 C25 1.478(3) . ?
C22 C23 1.366(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O26 1.192(3) . ?
C25 O27 1.317(3) . ?
O27 C28 1.462(3) . ?
C28 C29 1.476(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N32 C33 1.335(2) . ?
N32 C37 1.336(2) . ?
C33 C34 1.386(3) . ?
C33 N38 1.416(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 N49 1.415(2) . ?
N38 N39 1.371(2) . ?
N38 C42 1.382(3) . ?
N39 C40 1.328(3) . ?
C40 C41 1.398(3) . ?
C40 C44 1.487(3) . ?
C41 C42 1.363(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.487(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O45 1.194(3) . ?
C44 O46 1.335(2) . ?
O46 C47 1.465(3) . ?
C47 C48 1.489(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N49 N50 1.369(2) . ?
N49 C53 1.379(2) . ?
N50 C51 1.332(3) . ?
C51 C52 1.392(3) . ?
C51 C55 1.487(3) . ?
C52 C53 1.361(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.492(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O56 1.194(3) . ?
C55 O57 1.328(3) . ?
O57 C58 1.462(3) . ?
C58 C59 1.495(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Cl81 O85 1.4139(18) . ?
Cl81 O82 1.416(3) . ?
Cl81 O83 1.4213(19) . ?
Cl81 O84 1.432(3) . ?
Cl86 O90 1.415(2) . ?
Cl86 O88 1.416(2) . ?
Cl86 O87 1.419(2) . ?
Cl86 O89 1.423(2) . ?
Cl6B O90B 1.412(9) . ?
Cl6B O87B 1.413(9) . ?
Cl6B O88B 1.418(9) . ?
Cl6B O89B 1.423(9) . ?
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
C7 N2 C3 C4 3.7(3) . . . . ?
Ni1 N2 C3 C4 -170.63(14) . . . . ?
C7 N2 C3 N8 -176.21(15) . . . . ?
Ni1 N2 C3 N8 9.4(2) . . . . ?
N2 C3 C4 C5 -1.3(3) . . . . ?
N8 C3 C4 C5 178.59(18) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C3 N2 C7 C6 -3.4(3) . . . . ?
Ni1 N2 C7 C6 170.92(15) . . . . ?
C3 N2 C7 N19 176.25(15) . . . . ?
Ni1 N2 C7 N19 -9.5(2) . . . . ?
C5 C6 C7 N2 0.7(3) . . . . ?
C5 C6 C7 N19 -178.91(18) . . . . ?
N2 C3 N8 C12 150.10(19) . . . . ?
C4 C3 N8 C12 -29.8(3) . . . . ?
N2 C3 N8 N9 -24.5(2) . . . . ?
C4 C3 N8 N9 155.57(17) . . . . ?
C12 N8 N9 C10 0.9(2) . . . . ?
C3 N8 N9 C10 176.45(15) . . . . ?
C12 N8 N9 Ni1 -149.93(13) . . . . ?
C3 N8 N9 Ni1 25.62(17) . . . . ?
N8 N9 C10 C11 -1.0(2) . . . . ?
Ni1 N9 C10 C11 135.92(17) . . . . ?
N8 N9 C10 C14 173.02(16) . . . . ?
Ni1 N9 C10 C14 -50.0(3) . . . . ?
N9 C10 C11 C12 0.8(2) . . . . ?
C14 C10 C11 C12 -172.83(18) . . . . ?
N9 N8 C12 C11 -0.4(2) . . . . ?
C3 N8 C12 C11 -175.24(18) . . . . ?
N9 N8 C12 C13 179.1(2) . . . . ?
C3 N8 C12 C13 4.3(3) . . . . ?
C10 C11 C12 N8 -0.2(2) . . . . ?
C10 C11 C12 C13 -179.8(2) . . . . ?
N9 C10 C14 O15 -29.5(3) . . . . ?
C11 C10 C14 O15 143.6(2) . . . . ?
N9 C10 C14 O16 152.82(17) . . . . ?
C11 C10 C14 O16 -34.1(3) . . . . ?
O15 C14 O16 C17 -7.1(3) . . . . ?
C10 C14 O16 C17 170.49(18) . . . . ?
C14 O16 C17 C18 144.5(2) . . . . ?
N2 C7 N19 N20 4.9(2) . . . . ?
C6 C7 N19 N20 -175.49(18) . . . . ?
N2 C7 N19 C23 -166.17(18) . . . . ?
C6 C7 N19 C23 13.4(3) . . . . ?
C23 N19 N20 C21 -0.9(2) . . . . ?
C7 N19 N20 C21 -173.65(15) . . . . ?
C23 N19 N20 Ni1 173.93(12) . . . . ?
C7 N19 N20 Ni1 1.17(19) . . . . ?
N19 N20 C21 C22 0.6(2) . . . . ?
Ni1 N20 C21 C22 -171.59(16) . . . . ?
N19 N20 C21 C25 -179.57(18) . . . . ?
Ni1 N20 C21 C25 8.3(3) . . . . ?
N20 C21 C22 C23 -0.1(2) . . . . ?
C25 C21 C22 C23 -179.93(19) . . . . ?
C21 C22 C23 N19 -0.5(2) . . . . ?
C21 C22 C23 C24 178.1(2) . . . . ?
N20 N19 C23 C22 0.9(2) . . . . ?
C7 N19 C23 C22 172.29(18) . . . . ?
N20 N19 C23 C24 -177.8(2) . . . . ?
C7 N19 C23 C24 -6.4(3) . . . . ?
N20 C21 C25 O26 -176.1(2) . . . . ?
C22 C21 C25 O26 3.7(4) . . . . ?
N20 C21 C25 O27 3.6(3) . . . . ?
C22 C21 C25 O27 -176.6(2) . . . . ?
O26 C25 O27 C28 -0.4(4) . . . . ?
C21 C25 O27 C28 179.9(2) . . . . ?
C25 O27 C28 C29 -82.2(3) . . . . ?
C37 N32 C33 C34 2.6(3) . . . . ?
Ni1 N32 C33 C34 173.69(16) . . . . ?
C37 N32 C33 N38 -177.41(16) . . . . ?
Ni1 N32 C33 N38 -6.3(2) . . . . ?
N32 C33 C34 C35 -3.1(3) . . . . ?
N38 C33 C34 C35 176.86(19) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C33 N32 C37 C36 0.2(3) . . . . ?
Ni1 N32 C37 C36 -170.79(15) . . . . ?
C33 N32 C37 N49 179.05(16) . . . . ?
Ni1 N32 C37 N49 8.0(2) . . . . ?
C35 C36 C37 N32 -2.2(3) . . . . ?
C35 C36 C37 N49 179.11(19) . . . . ?
N32 C33 N38 N39 -5.9(2) . . . . ?
C34 C33 N38 N39 174.13(19) . . . . ?
N32 C33 N38 C42 172.82(19) . . . . ?
C34 C33 N38 C42 -7.2(3) . . . . ?
C42 N38 N39 C40 0.8(2) . . . . ?
C33 N38 N39 C40 179.72(16) . . . . ?
C42 N38 N39 Ni1 -164.72(13) . . . . ?
C33 N38 N39 Ni1 14.24(19) . . . . ?
N38 N39 C40 C41 -0.9(2) . . . . ?
Ni1 N39 C40 C41 157.70(16) . . . . ?
N38 N39 C40 C44 173.80(17) . . . . ?
Ni1 N39 C40 C44 -27.6(3) . . . . ?
N39 C40 C41 C42 0.7(2) . . . . ?
C44 C40 C41 C42 -173.5(2) . . . . ?
C40 C41 C42 N38 -0.2(2) . . . . ?
C40 C41 C42 C43 -179.9(2) . . . . ?
N39 N38 C42 C41 -0.3(2) . . . . ?
C33 N38 C42 C41 -179.09(19) . . . . ?
N39 N38 C42 C43 179.3(2) . . . . ?
C33 N38 C42 C43 0.6(3) . . . . ?
N39 C40 C44 O45 -22.1(3) . . . . ?
C41 C40 C44 O45 151.6(2) . . . . ?
N39 C40 C44 O46 160.30(18) . . . . ?
C41 C40 C44 O46 -26.0(3) . . . . ?
O45 C44 O46 C47 0.9(3) . . . . ?
C40 C44 O46 C47 178.49(19) . . . . ?
C44 O46 C47 C48 86.5(3) . . . . ?
N32 C37 N49 N50 -9.8(2) . . . . ?
C36 C37 N49 N50 168.98(19) . . . . ?
N32 C37 N49 C53 160.83(19) . . . . ?
C36 C37 N49 C53 -20.4(3) . . . . ?
C53 N49 N50 C51 -0.3(2) . . . . ?
C37 N49 N50 C51 172.17(16) . . . . ?
C53 N49 N50 Ni1 -165.25(13) . . . . ?
C37 N49 N50 Ni1 7.2(2) . . . . ?
N49 N50 C51 C52 -0.1(2) . . . . ?
Ni1 N50 C51 C52 158.09(16) . . . . ?
N49 N50 C51 C55 179.36(17) . . . . ?
Ni1 N50 C51 C55 -22.5(3) . . . . ?
N50 C51 C52 C53 0.4(2) . . . . ?
C55 C51 C52 C53 -179.0(2) . . . . ?
C51 C52 C53 N49 -0.5(2) . . . . ?
C51 C52 C53 C54 178.8(2) . . . . ?
N50 N49 C53 C52 0.5(2) . . . . ?
C37 N49 C53 C52 -170.59(19) . . . . ?
N50 N49 C53 C54 -178.8(2) . . . . ?
C37 N49 C53 C54 10.1(3) . . . . ?
N50 C51 C55 O56 -24.8(3) . . . . ?
C52 C51 C55 O56 154.5(2) . . . . ?
N50 C51 C55 O57 157.85(18) . . . . ?
C52 C51 C55 O57 -22.8(3) . . . . ?
O56 C55 O57 C58 5.4(4) . . . . ?
C51 C55 O57 C58 -177.3(2) . . . . ?
C55 O57 C58 C59 103.1(3) . . . . ?
