#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:35:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057333.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_7057333
loop_
_publ_author_name
'Das, Kuheli'
'Beyene, Belete B.'
'Datta, Amitabha'
'Garribba, Eugenio'
'Roma-Rodrigues, Catarina'
'Silva, Ana'
'Fernandes, Alexandra R.'
'Hung, Chen-Hsiung'
_publ_section_title
;
 EPR and electrochemical interpretation of bispyrazolylacetate anchored
 Ni(ii) and Mn(ii) complexes: cytotoxicity and anti-proliferative activity
 towards human cancer cell lines
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9126
_journal_paper_doi               10.1039/C8NJ01033A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C52 H94 N8 Ni O8'
_chemical_formula_sum            'C52 H94 N8 Ni O8'
_chemical_formula_weight         1018.06
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3385(7)
_cell_length_b                   17.4098(6)
_cell_length_c                   18.5302(6)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.26
_cell_volume                     5812.8(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92436
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.626
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+12.6385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                5177
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01033a2.cif
_cod_data_source_block           i15826
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057333--7057334.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7057333
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5 0.5 0.5 0.01479(10) Uani 1 d . .
O1 O 0.44214(7) 0.46377(7) 0.38496(8) 0.0168(3) Uani 1 d . .
O2 O 0.52614(7) 0.41008(7) 0.35361(8) 0.0168(3) Uani 1 d . .
O3 O 0.40155(7) 0.52505(8) 0.50234(9) 0.0183(3) Uani 1 d . .
O4 O 0.49194(8) 0.38640(8) 0.53294(9) 0.0198(3) Uani 1 d . .
N1 N 0.42110(8) 0.28481(9) 0.31911(9) 0.0130(3) Uani 1 d . .
N2 N 0.46160(8) 0.27547(9) 0.40212(9) 0.0139(3) Uani 1 d . .
N3 N 0.32800(8) 0.38260(9) 0.27760(9) 0.0129(3) Uani 1 d . .
N4 N 0.30309(9) 0.34412(9) 0.32408(10) 0.0155(3) Uani 1 d . .
C1 C 0.46824(10) 0.19988(11) 0.41366(12) 0.0150(4) Uani 1 d . .
C2 C 0.43072(10) 0.16095(11) 0.33920(12) 0.0169(4) Uani 1 d . .
H2 H 0.4268 0.1069 0.3316 0.02 Uiso 1 calc . .
C3 C 0.40079(9) 0.21578(10) 0.27945(11) 0.0137(4) Uani 1 d . .
C4 C 0.51271(10) 0.16389(11) 0.49701(12) 0.0176(4) Uani 1 d . .
C5 C 0.57652(11) 0.21579(12) 0.55411(12) 0.0212(4) Uani 1 d . .
H5A H 0.6078 0.2288 0.5285 0.032 Uiso 1 calc . .
H5B H 0.6064 0.1888 0.6055 0.032 Uiso 1 calc . .
H5C H 0.5563 0.263 0.5648 0.032 Uiso 1 calc . .
C6 C 0.54660(12) 0.08802(12) 0.48734(14) 0.0269(5) Uani 1 d . .
H6A H 0.5068 0.0531 0.4521 0.04 Uiso 1 calc . .
H6B H 0.5753 0.0642 0.5409 0.04 Uiso 1 calc . .
H6C H 0.5793 0.0983 0.4629 0.04 Uiso 1 calc . .
C7 C 0.46066(12) 0.14706(13) 0.53424(13) 0.0258(5) Uani 1 d . .
H7A H 0.4378 0.195 0.5391 0.039 Uiso 1 calc . .
H7B H 0.4891 0.1242 0.5883 0.039 Uiso 1 calc . .
H7C H 0.4218 0.1112 0.4991 0.039 Uiso 1 calc . .
C8 C 0.35552(10) 0.20349(11) 0.18836(11) 0.0153(4) Uani 1 d . .
C9 C 0.39202(11) 0.24075(11) 0.14078(12) 0.0193(4) Uani 1 d . .
H9A H 0.3619 0.2304 0.0825 0.029 Uiso 1 calc . .
H9B H 0.4418 0.2193 0.1593 0.029 Uiso 1 calc . .
H9C H 0.3957 0.2963 0.1501 0.029 Uiso 1 calc . .
C10 C 0.27553(10) 0.23282(12) 0.15710(12) 0.0198(4) Uani 1 d . .
H10A H 0.2467 0.2212 0.0989 0.03 Uiso 1 calc . .
H10B H 0.2762 0.2885 0.1653 0.03 Uiso 1 calc . .
H10C H 0.2527 0.2075 0.1871 0.03 Uiso 1 calc . .
C11 C 0.35222(11) 0.11648(11) 0.17186(13) 0.0217(4) Uani 1 d . .
H11A H 0.326 0.1072 0.113 0.033 Uiso 1 calc . .
H11B H 0.3258 0.0908 0.1979 0.033 Uiso 1 calc . .
H11C H 0.4028 0.096 0.1942 0.033 Uiso 1 calc . .
C12 C 0.23690(10) 0.37406(11) 0.30419(11) 0.0151(4) Uani 1 d . .
C13 C 0.21981(10) 0.43246(11) 0.24607(11) 0.0159(4) Uani 1 d . .
H13 H 0.1758 0.4625 0.2226 0.019 Uiso 1 calc . .
C14 C 0.27926(10) 0.43782(10) 0.22958(11) 0.0137(4) Uani 1 d . .
C15 C 0.19184(11) 0.34499(12) 0.34499(13) 0.0207(4) Uani 1 d . .
C16 C 0.2102(2) 0.3965(3) 0.4203(2) 0.0380(5) Uani 0.703(4) d A 1
H16A H 0.1959 0.4496 0.4025 0.057 Uiso 0.703(4) calc A 1
H16B H 0.2636 0.3942 0.4573 0.057 Uiso 0.703(4) calc A 1
H16C H 0.1828 0.3781 0.4486 0.057 Uiso 0.703(4) calc A 1
C17 C 0.1096(2) 0.3501(3) 0.2879(3) 0.0380(5) Uani 0.703(4) d A 1
H17A H 0.0965 0.4033 0.2694 0.057 Uiso 0.703(4) calc A 1
H17B H 0.0818 0.3337 0.3165 0.057 Uiso 0.703(4) calc A 1
H17C H 0.0971 0.3167 0.2408 0.057 Uiso 0.703(4) calc A 1
C18 C 0.2127(2) 0.2624(2) 0.3738(3) 0.0380(5) Uani 0.703(4) d A 1
H18A H 0.2045 0.2298 0.3273 0.057 Uiso 0.703(4) calc A 1
H18B H 0.1819 0.2442 0.3982 0.057 Uiso 0.703(4) calc A 1
H18C H 0.2651 0.2602 0.4144 0.057 Uiso 0.703(4) calc A 1
C16' C 0.2288(5) 0.3599(6) 0.4310(6) 0.0380(5) Uani 0.297(4) d A 2
H16A H 0.243 0.4142 0.4405 0.057 Uiso 0.297(4) calc A 2
H16B H 0.2734 0.3278 0.4571 0.057 Uiso 0.297(4) calc A 2
H16C H 0.1953 0.3478 0.454 0.057 Uiso 0.297(4) calc A 2
C17' C 0.1119(5) 0.3845(6) 0.3008(6) 0.0380(5) Uani 0.297(4) d A 2
H17A H 0.0904 0.3767 0.2418 0.057 Uiso 0.297(4) calc A 2
H17B H 0.1168 0.4397 0.3127 0.057 Uiso 0.297(4) calc A 2
H17C H 0.0794 0.3614 0.3207 0.057 Uiso 0.297(4) calc A 2
C18' C 0.1780(5) 0.2586(5) 0.3254(6) 0.0380(5) Uani 0.297(4) d A 2
H18A H 0.1451 0.2519 0.267 0.057 Uiso 0.297(4) calc A 2
H18B H 0.1548 0.2363 0.3565 0.057 Uiso 0.297(4) calc A 2
H18C H 0.2254 0.2328 0.3401 0.057 Uiso 0.297(4) calc A 2
C19 C 0.28817(10) 0.49038(11) 0.16915(12) 0.0165(4) Uani 1 d . .
C20 C 0.36307(11) 0.53286(12) 0.20584(13) 0.0214(4) Uani 1 d . .
H20A H 0.403 0.4962 0.2161 0.032 Uiso 1 calc . .
H20B H 0.3718 0.5572 0.2572 0.032 Uiso 1 calc . .
H20C H 0.3621 0.5723 0.1676 0.032 Uiso 1 calc . .
C21 C 0.22695(11) 0.55143(11) 0.14161(13) 0.0217(4) Uani 1 d . .
H21A H 0.2318 0.5865 0.103 0.032 Uiso 1 calc . .
H21B H 0.2316 0.5805 0.1891 0.032 Uiso 1 calc . .
H21C H 0.1783 0.5263 0.1152 0.032 Uiso 1 calc . .
C22 C 0.27852(12) 0.44499(12) 0.09396(12) 0.0231(4) Uani 1 d . .
H22A H 0.2305 0.4187 0.07 0.035 Uiso 1 calc . .
H22B H 0.3184 0.407 0.11 0.035 Uiso 1 calc . .
H22C H 0.2805 0.4803 0.0538 0.035 Uiso 1 calc . .
C23 C 0.40205(9) 0.36260(10) 0.28826(11) 0.0125(4) Uani 1 d . .
H23 H 0.4015 0.3655 0.2341 0.015 Uiso 1 calc . .
C24 C 0.46317(10) 0.41714(10) 0.34803(11) 0.0136(4) Uani 1 d . .
C25 C 0.34414(11) 0.56559(13) 0.43597(13) 0.0243(5) Uani 1 d . .
H25A H 0.3648 0.6122 0.4247 0.036 Uiso 1 calc . .
H25B H 0.3049 0.5796 0.4502 0.036 Uiso 1 calc . .
H25C H 0.3234 0.5327 0.3875 0.036 Uiso 1 calc . .
C26 C 0.45674(14) 0.37012(13) 0.58256(15) 0.0317(5) Uani 1 d . .
H26A H 0.4029 0.3676 0.5482 0.048 Uiso 1 calc . .
H26B H 0.4686 0.4109 0.6232 0.048 Uiso 1 calc . .
H26C H 0.4747 0.3208 0.6102 0.048 Uiso 1 calc . .
H4A H 0.4757(15) 0.3567(16) 0.4927(17) 0.037(8) Uiso 1 d . .
H3A H 0.4146(15) 0.5490(16) 0.5457(17) 0.042(8) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O1 Ni1 O1 180.00(8) 5_666 .
O1 Ni1 O3 90.45(5) 5_666 .
O1 Ni1 O3 89.55(5) . .
O1 Ni1 O3 89.55(5) 5_666 5_666
O1 Ni1 O3 90.45(5) . 5_666
O3 Ni1 O3 180.00(8) . 5_666
O1 Ni1 O4 94.24(6) 5_666 .
O1 Ni1 O4 85.76(6) . .
O3 Ni1 O4 89.18(5) . .
O3 Ni1 O4 90.82(5) 5_666 .
O1 Ni1 O4 85.76(6) 5_666 5_666
O1 Ni1 O4 94.24(6) . 5_666
O3 Ni1 O4 90.82(5) . 5_666
O3 Ni1 O4 89.18(5) 5_666 5_666
O4 Ni1 O4 180 . 5_666
C24 O1 Ni1 127.09(12) . .
C25 O3 Ni1 119.90(12) . .
C25 O3 H3A 110.5(19) . .
Ni1 O3 H3A 104.4(19) . .
C26 O4 Ni1 120.21(12) . .
C26 O4 H4A 109.9(18) . .
Ni1 O4 H4A 112.0(18) . .
C3 N1 N2 111.80(14) . .
C3 N1 C23 130.46(15) . .
N2 N1 C23 117.55(14) . .
C1 N2 N1 105.07(15) . .
N4 N3 C14 112.74(14) . .
N4 N3 C23 117.28(14) . .
C14 N3 C23 129.92(15) . .
C12 N4 N3 104.98(15) . .
N2 C1 C2 110.57(17) . .
N2 C1 C4 122.73(17) . .
C2 C1 C4 126.68(17) . .
C3 C2 C1 107.03(17) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
N1 C3 C2 105.49(16) . .
N1 C3 C8 126.70(16) . .
C2 C3 C8 127.80(17) . .
C1 C4 C5 111.94(15) . .
C1 C4 C7 109.05(16) . .
C5 C4 C7 109.99(17) . .
C1 C4 C6 108.90(16) . .
C5 C4 C6 107.77(16) . .
C7 C4 C6 109.15(17) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 C9 111.95(15) . .
C3 C8 C10 111.23(15) . .
C9 C8 C10 110.61(16) . .
C3 C8 C11 107.92(16) . .
C9 C8 C11 106.84(15) . .
C10 C8 C11 108.09(15) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 C13 110.88(16) . .
N4 C12 C15 119.95(17) . .
C13 C12 C15 129.15(17) . .
C14 C13 C12 106.76(16) . .
C14 C13 H13 126.6 . .
C12 C13 H13 126.6 . .
N3 C14 C13 104.63(16) . .
N3 C14 C19 127.05(16) . .
C13 C14 C19 128.27(17) . .
C16' C15 C12 111.5(4) . .
C17 C15 C12 111.1(2) . .
C17 C15 C18 109.8(2) . .
C12 C15 C18 110.72(19) . .
C16' C15 C18' 112.5(6) . .
C12 C15 C18' 107.1(3) . .
C17 C15 C16 108.8(2) . .
C12 C15 C16 107.81(19) . .
C18 C15 C16 108.6(3) . .
C16' C15 C17' 112.1(5) . .
C12 C15 C17' 107.9(4) . .
C18' C15 C17' 105.5(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C16' H16A 109.5 . .
C15 C16' H16B 109.5 . .
H16A C16' H16B 109.5 . .
C15 C16' H16C 109.5 . .
H16A C16' H16C 109.5 . .
H16B C16' H16C 109.5 . .
C15 C17' H17A 109.5 . .
C15 C17' H17B 109.5 . .
H17A C17' H17B 109.5 . .
C15 C17' H17C 109.5 . .
H17A C17' H17C 109.5 . .
H17B C17' H17C 109.5 . .
C15 C18' H18A 109.5 . .
C15 C18' H18B 109.5 . .
H18A C18' H18B 109.5 . .
C15 C18' H18C 109.5 . .
H18A C18' H18C 109.5 . .
H18B C18' H18C 109.5 . .
C14 C19 C21 107.85(15) . .
C14 C19 C22 110.51(16) . .
C21 C19 C22 108.23(16) . .
C14 C19 C20 113.30(16) . .
C21 C19 C20 107.37(16) . .
C22 C19 C20 109.40(16) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 N3 110.13(14) . .
N1 C23 C24 108.15(14) . .
N3 C23 C24 112.60(14) . .
N1 C23 H23 108.6 . .
N3 C23 H23 108.6 . .
C24 C23 H23 108.6 . .
O2 C24 O1 128.05(17) . .
O2 C24 C23 116.97(16) . .
O1 C24 C23 114.98(15) . .
O3 C25 H25A 109.5 . .
O3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 H26A 109.5 . .
O4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9999(13) 5_666
Ni1 O1 1.9999(13) .
Ni1 O3 2.0693(13) .
Ni1 O3 2.0693(13) 5_666
Ni1 O4 2.0985(14) .
Ni1 O4 2.0985(14) 5_666
O1 C24 1.258(2) .
O2 C24 1.242(2) .
O3 C25 1.429(2) .
O3 H3A 0.83(3) .
O4 C26 1.431(2) .
O4 H4A 0.84(3) .
N1 C3 1.369(2) .
N1 N2 1.377(2) .
N1 C23 1.451(2) .
N2 C1 1.330(2) .
N3 N4 1.361(2) .
N3 C14 1.371(2) .
N3 C23 1.467(2) .
N4 C12 1.326(2) .
C1 C2 1.403(3) .
C1 C4 1.517(3) .
C2 C3 1.372(3) .
C2 H2 0.95 .
C3 C8 1.517(3) .
C4 C5 1.532(3) .
C4 C7 1.536(3) .
C4 C6 1.538(3) .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 C9 1.535(3) .
C8 C10 1.539(3) .
C8 C11 1.541(3) .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 C13 1.403(3) .
C12 C15 1.520(3) .
C13 C14 1.381(2) .
C13 H13 0.95 .
C14 C19 1.521(3) .
C15 C16' 1.435(10) .
C15 C17 1.511(5) .
C15 C18 1.524(4) .
C15 C18' 1.542(9) .
C15 C16 1.551(5) .
C15 C17' 1.598(10) .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C16' H16A 0.98 .
C16' H16B 0.98 .
C16' H16C 0.98 .
C17' H17A 0.98 .
C17' H17B 0.98 .
C17' H17C 0.98 .
C18' H18A 0.98 .
C18' H18B 0.98 .
C18' H18C 0.98 .
C19 C21 1.533(3) .
C19 C22 1.533(3) .
C19 C20 1.539(3) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 C24 1.548(2) .
C23 H23 1 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
