#------------------------------------------------------------------------------
#$Date: 2023-03-09 04:16:46 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246417.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_7246417
loop_
_publ_author_name
'Acharya, Prasun'
'Kuila, Arun'
'Pramanik, Ushasi'
'Hathwar, Venkatesha R.'
'Brandao, Paula'
'Mukherjee, Saptarshi'
'Maity, Swapan'
'Maity, Tithi'
'Maity, Ribhu'
'Chandra Samanta, Bidhan'
_publ_section_title
;
 Combined theoretical and experimental insights on DNA and BSA binding
 interactions of Cu(ii) and Ni(ii) complexes along with the DPPH method of
 antioxidant assay and cytotoxicity studies
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              7632
_journal_page_last               7644
_journal_paper_doi               10.1039/D2RA08341H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C50 H70 Cl2 N12 Ni2 O12'
_chemical_formula_weight         1219.50
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-17 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.743(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5595(5)
_cell_length_b                   12.9431(7)
_cell_length_c                   20.8682(11)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.90
_cell_volume                     2819.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+3.1742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5407
_reflns_number_total             6226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra08341h2.cif
_cod_data_source_block           f_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246417
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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_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 1.000000 1.000000 0.500000 0.01494(8) Uani 1 2 d S . P . .
O1 O 0.90737(12) 0.87844(10) 0.44925(6) 0.0205(3) Uani 1 1 d . . . . .
N1 N 1.16684(14) 0.93285(11) 0.48252(7) 0.0189(3) Uani 1 1 d . . . . .
N2 N 1.02458(15) 0.89695(12) 0.58368(7) 0.0202(3) Uani 1 1 d . . . . .
H2A H 1.021(2) 0.8407(19) 0.5623(11) 0.026(6) Uiso 1 1 d . . . . .
C1 C 0.94450(18) 0.83595(13) 0.39779(8) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.8546(2) 0.78109(16) 0.35286(9) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.767652 0.777808 0.359536 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8910(2) 0.73226(18) 0.29950(10) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.829711 0.693648 0.271119 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0166(2) 0.7392(2) 0.28705(10) 0.0387(5) Uani 1 1 d . . . . .
H4 H 1.040368 0.707855 0.249477 0.046 Uiso 1 1 calc R U . . .
C5 C 1.1060(2) 0.79207(17) 0.32976(10) 0.0315(5) Uani 1 1 d . . . . .
H5 H 1.191558 0.796999 0.321148 0.038 Uiso 1 1 calc R U . . .
C6 C 1.07337(19) 0.83885(14) 0.38580(9) 0.0220(4) Uani 1 1 d . . . . .
C7 C 1.17827(18) 0.87599(14) 0.43363(9) 0.0216(4) Uani 1 1 d . . . . .
H7 H 1.262558 0.856266 0.428036 0.026 Uiso 1 1 calc R U . . .
C8 C 1.27970(17) 0.94212(14) 0.53302(9) 0.0218(4) Uani 1 1 d . . . . .
H8A H 1.290029 1.014732 0.547801 0.026 Uiso 1 1 calc R U . . .
H8B H 1.357726 0.921525 0.515264 0.026 Uiso 1 1 calc R U . . .
C9 C 1.26200(19) 0.87231(15) 0.59004(9) 0.0244(4) Uani 1 1 d . . . . .
H9A H 1.248654 0.800621 0.573874 0.029 Uiso 1 1 calc R U . . .
H9B H 1.342157 0.873228 0.621559 0.029 Uiso 1 1 calc R U . . .
C10 C 1.15122(19) 0.90137(15) 0.62545(9) 0.0243(4) Uani 1 1 d . . . . .
H10A H 1.150612 0.853947 0.662619 0.029 Uiso 1 1 calc R U . . .
H10B H 1.165318 0.972252 0.642916 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9205(2) 0.89282(16) 0.62352(9) 0.0273(4) Uani 1 1 d . . . . .
H11A H 0.928067 0.829141 0.649227 0.041 Uiso 1 1 calc R U . . .
H11B H 0.837549 0.893911 0.595173 0.041 Uiso 1 1 calc R U . . .
H11C H 0.926900 0.952654 0.652608 0.041 Uiso 1 1 calc R U . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.01707(9) Uani 1 2 d S . P . .
O2 O 0.40861(12) 0.54452(10) 0.57673(6) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.34628(15) 0.56720(12) 0.43804(7) 0.0207(3) Uani 1 1 d . . . . .
N4 N 0.43621(17) 0.38681(14) 0.31683(9) 0.0274(4) Uani 1 1 d . . . . .
H4A H 0.455(3) 0.426(2) 0.2824(13) 0.037(7) Uiso 1 1 d . . . . .
H4B H 0.494(3) 0.411(2) 0.3547(13) 0.039(7) Uiso 1 1 d . . . . .
N5 N 0.58648(15) 0.64412(12) 0.50275(8) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.71175(16) 0.77611(13) 0.48961(9) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.773(3) 0.811(2) 0.4788(12) 0.036(7) Uiso 1 1 d . . . . .
C12 C 0.28628(17) 0.56545(13) 0.57604(9) 0.0204(4) Uani 1 1 d . . . . .
C13 C 0.2341(2) 0.56447(16) 0.63461(10) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.287529 0.545684 0.673677 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1083(2) 0.58988(18) 0.63671(11) 0.0348(5) Uani 1 1 d . . . . .
H14 H 0.076896 0.588850 0.677026 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0260(2) 0.61718(17) 0.58034(11) 0.0322(5) Uani 1 1 d . . . . .
H15 H -0.060798 0.634805 0.581965 0.039 Uiso 1 1 calc R U . . .
C16 C 0.07325(19) 0.61802(15) 0.52247(10) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.017954 0.637040 0.484033 0.032 Uiso 1 1 calc R U . . .
C17 C 0.20159(18) 0.59145(14) 0.51846(9) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.24072(18) 0.59821(14) 0.45480(9) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.181110 0.629238 0.421695 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3620(2) 0.59292(16) 0.37023(10) 0.0294(4) Uani 1 1 d . . . . .
H19A H 0.452735 0.582581 0.364886 0.035 Uiso 1 1 calc R U . . .
H19B H 0.340997 0.666732 0.361976 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2769(2) 0.5270(2) 0.32031(11) 0.0372(5) Uani 1 1 d . . . . .
H20A H 0.186263 0.539929 0.324853 0.045 Uiso 1 1 calc R U . . .
H20B H 0.289036 0.549977 0.276405 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3016(2) 0.41166(19) 0.32560(11) 0.0342(5) Uani 1 1 d . . . . .
H21A H 0.286220 0.387041 0.368665 0.041 Uiso 1 1 calc R U . . .
H21B H 0.241344 0.375203 0.292162 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4577(2) 0.27488(17) 0.30599(11) 0.0371(5) Uani 1 1 d . . . . .
H22A H 0.432003 0.234794 0.341730 0.056 Uiso 1 1 calc R U . . .
H22B H 0.548659 0.262866 0.304077 0.056 Uiso 1 1 calc R U . . .
H22C H 0.406497 0.253294 0.265024 0.056 Uiso 1 1 calc R U . . .
C23 C 0.69351(18) 0.67379(14) 0.48258(9) 0.0234(4) Uani 1 1 d . . . . .
H23 H 0.750436 0.628418 0.465282 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6102(2) 0.81482(15) 0.51539(11) 0.0294(4) Uani 1 1 d . . . . .
H24 H 0.595994 0.884924 0.525777 0.035 Uiso 1 1 calc R U . . .
C25 C 0.53348(19) 0.73291(14) 0.52318(10) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.455087 0.736479 0.540175 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58037(6) 0.47511(5) 0.17776(3) 0.04038(14) Uani 1 1 d . . . . .
O102 O 0.4856(2) 0.52103(17) 0.21240(10) 0.0640(6) Uani 1 1 d . . . . .
O103 O 0.5492(2) 0.49241(19) 0.11064(9) 0.0638(6) Uani 1 1 d . . . . .
O101 O 0.5914(2) 0.36894(17) 0.19361(13) 0.0733(7) Uani 1 1 d . . . . .
O104 O 0.7022(2) 0.5235(2) 0.19999(13) 0.0814(8) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ni1 N1 180.0 . 3_776 ?
N1 Ni1 O1 86.46(6) . . ?
N1 Ni1 O1 93.54(6) 3_776 . ?
N1 Ni1 O1 93.54(6) . 3_776 ?
N1 Ni1 O1 86.46(6) 3_776 3_776 ?
O1 Ni1 O1 180.00(8) . 3_776 ?
N1 Ni1 N2 83.23(6) . . ?
N1 Ni1 N2 96.77(6) 3_776 . ?
O1 Ni1 N2 86.21(6) . . ?
O1 Ni1 N2 93.79(6) 3_776 . ?
N1 Ni1 N2 96.77(6) . 3_776 ?
N1 Ni1 N2 83.23(6) 3_776 3_776 ?
O1 Ni1 N2 93.79(6) . 3_776 ?
O1 Ni1 N2 86.21(6) 3_776 3_776 ?
N2 Ni1 N2 180.0 . 3_776 ?
C1 O1 Ni1 124.13(11) . . ?
C7 N1 C8 117.02(15) . . ?
C7 N1 Ni1 125.10(13) . . ?
C8 N1 Ni1 117.60(11) . . ?
C11 N2 C10 110.64(15) . . ?
C11 N2 Ni1 117.70(12) . . ?
C10 N2 Ni1 115.73(11) . . ?
C11 N2 H2A 106.6(16) . . ?
C10 N2 H2A 107.9(16) . . ?
Ni1 N2 H2A 96.5(16) . . ?
O1 C1 C2 119.67(17) . . ?
O1 C1 C6 122.94(16) . . ?
C2 C1 C6 117.35(17) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.33(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.83(18) . . ?
C5 C6 C7 117.12(18) . . ?
C1 C6 C7 122.50(16) . . ?
N1 C7 C6 125.67(17) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N1 C8 C9 109.15(15) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 115.20(16) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N2 C10 C9 113.33(15) . . ?
N2 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 Ni2 O2 180.0 3_666 . ?
O2 Ni2 N5 89.05(6) 3_666 3_666 ?
O2 Ni2 N5 90.95(6) . 3_666 ?
O2 Ni2 N5 90.95(6) 3_666 . ?
O2 Ni2 N5 89.05(6) . . ?
N5 Ni2 N5 180.0 3_666 . ?
O2 Ni2 N3 87.34(6) 3_666 3_666 ?
O2 Ni2 N3 92.66(6) . 3_666 ?
N5 Ni2 N3 86.59(6) 3_666 3_666 ?
N5 Ni2 N3 93.41(6) . 3_666 ?
O2 Ni2 N3 92.66(6) 3_666 . ?
O2 Ni2 N3 87.34(6) . . ?
N5 Ni2 N3 93.41(6) 3_666 . ?
N5 Ni2 N3 86.59(6) . . ?
N3 Ni2 N3 180.0 3_666 . ?
C12 O2 Ni2 128.27(12) . . ?
C18 N3 C19 114.64(16) . . ?
C18 N3 Ni2 125.69(13) . . ?
C19 N3 Ni2 119.33(12) . . ?
C22 N4 C21 113.42(18) . . ?
C22 N4 H4A 111.4(16) . . ?
C21 N4 H4A 107.0(16) . . ?
C22 N4 H4B 110.4(16) . . ?
C21 N4 H4B 108.6(16) . . ?
H4A N4 H4B 106(2) . . ?
C23 N5 C25 105.31(15) . . ?
C23 N5 Ni2 130.31(13) . . ?
C25 N5 Ni2 124.22(12) . . ?
C23 N6 C24 107.24(16) . . ?
C23 N6 H6 127.0(18) . . ?
C24 N6 H6 125.7(18) . . ?
O2 C12 C13 119.90(17) . . ?
O2 C12 C17 123.12(16) . . ?
C13 C12 C17 116.97(17) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.63(19) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.97(19) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 119.49(17) . . ?
C16 C17 C18 116.63(17) . . ?
C12 C17 C18 123.79(17) . . ?
N3 C18 C17 127.62(17) . . ?
N3 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
N3 C19 C20 112.59(18) . . ?
N3 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 115.00(18) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N4 C21 C20 111.06(18) . . ?
N4 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 N6 111.54(17) . . ?
N5 C23 H23 124.2 . . ?
N6 C23 H23 124.2 . . ?
C25 C24 N6 106.19(17) . . ?
C25 C24 H24 126.9 . . ?
N6 C24 H24 126.9 . . ?
C24 C25 N5 109.71(17) . . ?
C24 C25 H25 125.1 . . ?
N5 C25 H25 125.1 . . ?
O103 Cl1 O101 112.69(16) . . ?
O103 Cl1 O104 108.28(15) . . ?
O101 Cl1 O104 107.99(17) . . ?
O103 Cl1 O102 110.88(13) . . ?
O101 Cl1 O102 108.70(13) . . ?
O104 Cl1 O102 108.16(17) . . ?
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 N1 2.0464(15) . ?
Ni1 N1 2.0464(15) 3_776 ?
Ni1 O1 2.0588(12) . ?
Ni1 O1 2.0589(12) 3_776 ?
Ni1 N2 2.1813(15) . ?
Ni1 N2 2.1814(15) 3_776 ?
O1 C1 1.318(2) . ?
N1 C7 1.278(2) . ?
N1 C8 1.471(2) . ?
N2 C11 1.476(2) . ?
N2 C10 1.482(2) . ?
N2 H2A 0.85(2) . ?
C1 C2 1.419(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Ni2 O2 2.0728(13) 3_666 ?
Ni2 O2 2.0729(13) . ?
Ni2 N5 2.0738(15) 3_666 ?
Ni2 N5 2.0738(15) . ?
Ni2 N3 2.1035(16) 3_666 ?
Ni2 N3 2.1035(16) . ?
O2 C12 1.318(2) . ?
N3 C18 1.282(2) . ?
N3 C19 1.488(2) . ?
N4 C22 1.489(3) . ?
N4 C21 1.495(3) . ?
N4 H4A 0.93(3) . ?
N4 H4B 0.97(3) . ?
N5 C23 1.322(2) . ?
N5 C25 1.374(2) . ?
N6 C23 1.343(2) . ?
N6 C24 1.366(3) . ?
N6 H6 0.84(3) . ?
C12 C13 1.415(3) . ?
C12 C17 1.425(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.453(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 C25 1.359(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Cl1 O103 1.407(2) . ?
Cl1 O101 1.414(2) . ?
Cl1 O104 1.442(3) . ?
Cl1 O102 1.4479(19) . ?
