#------------------------------------------------------------------------------
#$Date: 2023-04-12 04:26:11 +0300 (Wed, 12 Apr 2023) $
#$Revision: 282610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246601.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_7246601
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Jagodič, Marko'
'Brandão, Paula'
'Patra, Moumita'
'Herchel, Radovan'
'Jagličić, Zvonko'
'Panja, Anangamohan'
_publ_section_title
;
 Magneto-structural studies on a number of doubly end-on cyanate and azide
 bridged dinuclear nickel(ii) complexes with {N3O} donor Schiff base
 ligands
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11311
_journal_page_last               11323
_journal_paper_doi               10.1039/D3RA00737E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C34 H52 N8 Ni2 O6'
_chemical_formula_weight         786.25
_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-2013
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4277(8)
_cell_length_b                   19.5733(14)
_cell_length_c                   18.0962(13)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      3.10
_cell_volume                     3676.6(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon (Spek, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.5594
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+0.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6450
_reflns_number_total             9861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00737e6.cif
_cod_data_source_block           complex-4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246601
_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   0.672
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4
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
NiA Ni 0.45350(3) 0.53764(2) 0.07450(2) 0.02139(9) Uani 1 1 d . . . . .
N1A N 0.3840(2) 0.52580(10) -0.03839(10) 0.0233(5) Uani 1 1 d . . . . .
C2A C 0.2977(3) 0.54648(14) -0.07805(14) 0.0362(7) Uani 1 1 d . . . . .
O3A O 0.2086(3) 0.56800(13) -0.11855(12) 0.0785(9) Uani 1 1 d . . . . .
O4A O 0.36000(17) 0.45008(8) 0.08890(9) 0.0266(4) Uani 1 1 d . . . . .
C5A C 0.3773(3) 0.40729(12) 0.14372(13) 0.0254(6) Uani 1 1 d . . . . .
C6A C 0.3113(3) 0.34351(13) 0.13830(14) 0.0291(6) Uani 1 1 d . . . . .
O7A O 0.23398(19) 0.32657(9) 0.07419(10) 0.0381(5) Uani 1 1 d . . . . .
C8A C 0.1283(3) 0.37097(16) 0.05221(18) 0.0525(9) Uani 1 1 d . . . . .
H8A1 H 0.0885 0.3862 0.0963 0.063 Uiso 1 1 calc R U . . .
H8A2 H 0.0644 0.3464 0.0189 0.063 Uiso 1 1 calc R U . . .
H8A3 H 0.1595 0.4107 0.0263 0.063 Uiso 1 1 calc R U . . .
C9A C 0.3306(3) 0.29516(14) 0.19276(16) 0.0410(8) Uani 1 1 d . . . . .
H9A H 0.2861 0.2528 0.1872 0.049 Uiso 1 1 calc R U . . .
C10A C 0.4145(3) 0.30681(15) 0.25636(16) 0.0460(8) Uani 1 1 d . . . . .
H10A H 0.4284 0.2725 0.2934 0.055 Uiso 1 1 calc R U . . .
C11A C 0.4765(3) 0.36823(15) 0.26451(14) 0.0387(7) Uani 1 1 d . . . . .
H11A H 0.5317 0.3767 0.3084 0.046 Uiso 1 1 calc R U . . .
C12A C 0.4607(3) 0.41933(13) 0.20952(13) 0.0284(6) Uani 1 1 d . . . . .
C13A C 0.5356(3) 0.48077(13) 0.22315(13) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.5875 0.4826 0.2692 0.034 Uiso 1 1 calc R U . . .
N14A N 0.5414(2) 0.53316(10) 0.18126(10) 0.0260(5) Uani 1 1 d . . . . .
C15A C 0.6302(3) 0.58708(14) 0.21081(14) 0.0355(7) Uani 1 1 d . . . . .
H15A H 0.6830 0.5693 0.2550 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5792 0.6260 0.2270 0.043 Uiso 1 1 calc R U . . .
C16A C 0.7197(3) 0.61271(14) 0.15488(14) 0.0359(7) Uani 1 1 d . . . . .
H16A H 0.7919 0.6381 0.1818 0.043 Uiso 1 1 calc R U . . .
H16B H 0.7566 0.5729 0.1306 0.043 Uiso 1 1 calc R U . . .
C17A C 0.6539(3) 0.65872(13) 0.09555(14) 0.0341(7) Uani 1 1 d . . . . .
H17A H 0.6122 0.6968 0.1202 0.041 Uiso 1 1 calc R U . . .
H17B H 0.7206 0.6787 0.0666 0.041 Uiso 1 1 calc R U . . .
N18A N 0.5557(2) 0.62482(11) 0.04337(11) 0.0258(5) Uani 1 1 d . . . . .
H18A H 0.595(3) 0.6020(14) 0.0120(14) 0.034(8) Uiso 1 1 d . . . . .
C19A C 0.4771(3) 0.67782(13) 0.00119(14) 0.0327(6) Uani 1 1 d . . . . .
H19A H 0.4379 0.6576 -0.0458 0.039 Uiso 1 1 calc R U . . .
H19B H 0.5345 0.7154 -0.0117 0.039 Uiso 1 1 calc R U . . .
C20A C 0.3715(3) 0.70708(13) 0.04338(15) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.3386 0.7492 0.0178 0.044 Uiso 1 1 calc R U . . .
H20B H 0.4094 0.7204 0.0936 0.044 Uiso 1 1 calc R U . . .
C21A C 0.2585(3) 0.65971(13) 0.05157(14) 0.0326(6) Uani 1 1 d . . . . .
H21A H 0.1880 0.6868 0.0701 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2269 0.6424 0.0017 0.039 Uiso 1 1 calc R U . . .
N22A N 0.2844(2) 0.60023(10) 0.10153(11) 0.0277(5) Uani 1 1 d . . . . .
C23A C 0.3002(3) 0.62478(15) 0.17903(13) 0.0410(8) Uani 1 1 d . . . . .
H23A H 0.3734 0.6564 0.1855 0.049 Uiso 1 1 calc R U . . .
H23B H 0.3161 0.5858 0.2127 0.049 Uiso 1 1 calc R U . . .
H23C H 0.2217 0.6485 0.1904 0.049 Uiso 1 1 calc R U . . .
C24A C 0.1670(3) 0.55716(15) 0.09369(17) 0.0416(7) Uani 1 1 d . . . . .
H24A H 0.1775 0.5188 0.1286 0.050 Uiso 1 1 calc R U . . .
H24B H 0.1534 0.5396 0.0428 0.050 Uiso 1 1 calc R U . . .
H24C H 0.0924 0.5846 0.1045 0.050 Uiso 1 1 calc R U . . .
NiB Ni 0.07276(3) 0.46812(2) 0.43112(2) 0.01846(9) Uani 1 1 d . . . . .
N1B N 0.11548(19) 0.50102(10) 0.54948(10) 0.0211(4) Uani 1 1 d . . . . .
C2B C 0.2222(2) 0.50920(13) 0.57389(12) 0.0238(5) Uani 1 1 d . . . . .
O3B O 0.33313(18) 0.51731(12) 0.59845(10) 0.0454(6) Uani 1 1 d . . . . .
O4B O 0.09504(15) 0.56627(8) 0.40401(9) 0.0234(4) Uani 1 1 d . . . . .
C5B C 0.1995(2) 0.59780(13) 0.39072(12) 0.0236(5) Uani 1 1 d . . . . .
C6B C 0.1925(3) 0.66888(13) 0.37242(13) 0.0278(6) Uani 1 1 d . . . . .
O7B O 0.07129(19) 0.69701(10) 0.37183(11) 0.0422(5) Uani 1 1 d . . . . .
C8B C 0.0537(5) 0.7614(2) 0.3442(3) 0.0498(15) Uani 0.704(5) 1 d . . P A 1
H8B1 H 0.1027 0.7939 0.3771 0.060 Uiso 0.704(5) 1 calc R U P A 1
H8B2 H -0.0381 0.7731 0.3412 0.060 Uiso 0.704(5) 1 calc R U P A 1
H8B3 H 0.0837 0.7636 0.2946 0.060 Uiso 0.704(5) 1 calc R U P A 1
C8BA C -0.0229(11) 0.6920(6) 0.3154(7) 0.063(4) Uani 0.296(5) 1 d . . P A 2
H8B4 H 0.0109 0.7058 0.2689 0.076 Uiso 0.296(5) 1 calc R U P A 2
H8B5 H -0.0947 0.7220 0.3251 0.076 Uiso 0.296(5) 1 calc R U P A 2
H8B6 H -0.0534 0.6447 0.3112 0.076 Uiso 0.296(5) 1 calc R U P A 2
C9B C 0.2988(3) 0.70601(14) 0.35787(13) 0.0338(7) Uani 1 1 d . . . . .
H9B H 0.2903 0.7530 0.3452 0.041 Uiso 1 1 calc R U . . .
C10B C 0.4203(3) 0.67436(15) 0.36170(15) 0.0377(7) Uani 1 1 d . . . . .
H10B H 0.4943 0.6999 0.3519 0.045 Uiso 1 1 calc R U . . .
C11B C 0.4314(3) 0.60714(15) 0.37943(14) 0.0334(7) Uani 1 1 d . . . . .
H11B H 0.5137 0.5860 0.3819 0.040 Uiso 1 1 calc R U . . .
C12B C 0.3233(2) 0.56792(13) 0.39420(13) 0.0252(6) Uani 1 1 d . . . . .
C13B C 0.3486(2) 0.49699(14) 0.41466(12) 0.0260(6) Uani 1 1 d . . . . .
H13B H 0.4365 0.4835 0.4188 0.031 Uiso 1 1 calc R U . . .
N14B N 0.26738(19) 0.45015(10) 0.42783(10) 0.0225(5) Uani 1 1 d . . . . .
C15B C 0.3251(3) 0.38340(14) 0.44908(14) 0.0319(6) Uani 1 1 d . . . . .
H15C H 0.4178 0.3900 0.4648 0.038 Uiso 1 1 calc R U . . .
H15D H 0.3182 0.3532 0.4050 0.038 Uiso 1 1 calc R U . . .
C16B C 0.2632(3) 0.34823(13) 0.51076(14) 0.0303(6) Uani 1 1 d . . . . .
H16C H 0.2556 0.3814 0.5514 0.036 Uiso 1 1 calc R U . . .
H16D H 0.3205 0.3109 0.5307 0.036 Uiso 1 1 calc R U . . .
C17B C 0.1311(3) 0.31866(13) 0.48758(15) 0.0312(6) Uani 1 1 d . . . . .
H17C H 0.1356 0.2912 0.4420 0.037 Uiso 1 1 calc R U . . .
H17D H 0.1067 0.2876 0.5271 0.037 Uiso 1 1 calc R U . . .
N18B N 0.0298(2) 0.37133(10) 0.47339(12) 0.0222(5) Uani 1 1 d . . . . .
H18B H 0.009(3) 0.3870(13) 0.5136(14) 0.030(8) Uiso 1 1 d . . . . .
C19B C -0.0901(3) 0.33812(13) 0.43914(13) 0.0289(6) Uani 1 1 d . . . . .
H19C H -0.1649 0.3667 0.4490 0.035 Uiso 1 1 calc R U . . .
H19D H -0.1001 0.2932 0.4632 0.035 Uiso 1 1 calc R U . . .
C20B C -0.0912(3) 0.32759(14) 0.35614(14) 0.0375(7) Uani 1 1 d . . . . .
H20C H -0.1646 0.2974 0.3395 0.045 Uiso 1 1 calc R U . . .
H20D H -0.0112 0.3033 0.3464 0.045 Uiso 1 1 calc R U . . .
C21B C -0.1015(3) 0.39200(13) 0.30913(13) 0.0304(6) Uani 1 1 d . . . . .
H21C H -0.1180 0.3784 0.2564 0.036 Uiso 1 1 calc R U . . .
H21D H -0.1772 0.4183 0.3221 0.036 Uiso 1 1 calc R U . . .
N22B N 0.0125(2) 0.43789(11) 0.31655(11) 0.0264(5) Uani 1 1 d . . . . .
C23B C -0.0246(3) 0.49991(15) 0.27267(14) 0.0408(8) Uani 1 1 d . . . . .
H23D H -0.0566 0.4867 0.2220 0.049 Uiso 1 1 calc R U . . .
H23E H 0.0507 0.5297 0.2712 0.049 Uiso 1 1 calc R U . . .
H23F H -0.0924 0.5244 0.2958 0.049 Uiso 1 1 calc R U . . .
C24B C 0.1185(3) 0.40490(17) 0.28176(15) 0.0475(8) Uani 1 1 d . . . . .
H24D H 0.1470 0.3642 0.3103 0.057 Uiso 1 1 calc R U . . .
H24E H 0.1905 0.4370 0.2809 0.057 Uiso 1 1 calc R U . . .
H24F H 0.0884 0.3916 0.2308 0.057 Uiso 1 1 calc R U . . .
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'
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
O4A NiA N14A 91.14(7) . . ?
O4A NiA N1A 84.58(7) . . ?
N14A NiA N1A 169.28(8) . . ?
O4A NiA N18A 171.55(8) . . ?
N14A NiA N18A 95.39(8) . . ?
N1A NiA N18A 88.06(8) . . ?
O4A NiA N22A 92.10(8) . . ?
N14A NiA N22A 96.16(8) . . ?
N1A NiA N22A 93.82(8) . . ?
N18A NiA N22A 92.53(9) . . ?
O4A NiA N1A 87.43(7) . 3_665 ?
N14A NiA N1A 88.23(8) . 3_665 ?
N1A NiA N1A 81.78(8) . 3_665 ?
N18A NiA N1A 87.42(8) . 3_665 ?
N22A NiA N1A 175.60(7) . 3_665 ?
C2A N1A NiA 136.8(2) . . ?
C2A N1A NiA 124.77(19) . 3_665 ?
NiA N1A NiA 98.22(8) . 3_665 ?
N1A C2A O3A 179.6(3) . . ?
C5A O4A NiA 128.20(16) . . ?
O4A C5A C6A 118.8(2) . . ?
O4A C5A C12A 124.1(2) . . ?
C6A C5A C12A 117.0(2) . . ?
C9A C6A O7A 118.1(2) . . ?
C9A C6A C5A 121.3(3) . . ?
O7A C6A C5A 120.3(2) . . ?
C6A O7A C8A 117.3(2) . . ?
O7A C8A H8A1 109.5 . . ?
O7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A C10A 121.2(3) . . ?
C6A C9A H9A 119.4 . . ?
C10A C9A H9A 119.4 . . ?
C11A C10A C9A 119.0(3) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C10A C11A C12A 121.8(3) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A H11A 119.1 . . ?
C11A C12A C5A 119.5(3) . . ?
C11A C12A C13A 116.5(2) . . ?
C5A C12A C13A 123.9(2) . . ?
N14A C13A C12A 128.5(2) . . ?
N14A C13A H13A 115.8 . . ?
C12A C13A H13A 115.8 . . ?
C13A N14A C15A 115.0(2) . . ?
C13A N14A NiA 123.23(17) . . ?
C15A N14A NiA 121.24(16) . . ?
N14A C15A C16A 113.5(2) . . ?
N14A C15A H15A 108.9 . . ?
C16A C15A H15A 108.9 . . ?
N14A C15A H15B 108.9 . . ?
C16A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C17A C16A C15A 113.7(2) . . ?
C17A C16A H16A 108.8 . . ?
C15A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C15A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
N18A C17A C16A 115.1(2) . . ?
N18A C17A H17A 108.5 . . ?
C16A C17A H17A 108.5 . . ?
N18A C17A H17B 108.5 . . ?
C16A C17A H17B 108.5 . . ?
H17A C17A H17B 107.5 . . ?
C17A N18A C19A 109.1(2) . . ?
C17A N18A NiA 121.76(16) . . ?
C19A N18A NiA 115.62(17) . . ?
C17A N18A H18A 108.3(18) . . ?
C19A N18A H18A 107.3(18) . . ?
NiA N18A H18A 92.2(18) . . ?
N18A C19A C20A 113.4(2) . . ?
N18A C19A H19A 108.9 . . ?
C20A C19A H19A 108.9 . . ?
N18A C19A H19B 108.9 . . ?
C20A C19A H19B 108.9 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A C21A 115.3(2) . . ?
C19A C20A H20A 108.4 . . ?
C21A C20A H20A 108.4 . . ?
C19A C20A H20B 108.4 . . ?
C21A C20A H20B 108.4 . . ?
H20A C20A H20B 107.5 . . ?
N22A C21A C20A 116.2(2) . . ?
N22A C21A H21A 108.2 . . ?
C20A C21A H21A 108.2 . . ?
N22A C21A H21B 108.2 . . ?
C20A C21A H21B 108.2 . . ?
H21A C21A H21B 107.4 . . ?
C23A N22A C21A 108.7(2) . . ?
C23A N22A C24A 107.0(2) . . ?
C21A N22A C24A 106.7(2) . . ?
C23A N22A NiA 111.52(16) . . ?
C21A N22A NiA 113.46(16) . . ?
C24A N22A NiA 109.18(16) . . ?
N22A C23A H23A 109.5 . . ?
N22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N22A C24A H24A 109.5 . . ?
N22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
N22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O4B NiB N14B 91.09(7) . . ?
O4B NiB N18B 170.23(8) . . ?
N14B NiB N18B 95.78(8) . . ?
O4B NiB N1B 84.14(7) . 3_566 ?
N14B NiB N1B 169.48(7) . 3_566 ?
N18B NiB N1B 87.93(8) . 3_566 ?
O4B NiB N22B 93.26(7) . . ?
N14B NiB N22B 96.92(8) . . ?
N18B NiB N22B 92.81(8) . . ?
N1B NiB N22B 92.71(8) 3_566 . ?
O4B NiB N1B 86.64(7) . . ?
N14B NiB N1B 88.31(7) . . ?
N18B NiB N1B 86.62(8) . . ?
N1B NiB N1B 82.07(7) 3_566 . ?
N22B NiB N1B 174.76(8) . . ?
C2B N1B NiB 139.79(18) . 3_566 ?
C2B N1B NiB 119.73(17) . . ?
NiB N1B NiB 97.93(7) 3_566 . ?
N1B C2B O3B 179.3(3) . . ?
C5B O4B NiB 128.50(16) . . ?
O4B C5B C12B 125.2(2) . . ?
O4B C5B C6B 118.8(2) . . ?
C12B C5B C6B 116.0(2) . . ?
C9B C6B O7B 123.0(2) . . ?
C9B C6B C5B 122.4(3) . . ?
O7B C6B C5B 114.6(2) . . ?
C8BA O7B C6B 125.3(6) . . ?
C8B O7B C6B 117.7(3) . . ?
O7B C8B H8B1 109.5 . . ?
O7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O7B C8BA H8B4 109.5 . . ?
O7B C8BA H8B5 109.5 . . ?
H8B4 C8BA H8B5 109.5 . . ?
O7B C8BA H8B6 109.5 . . ?
H8B4 C8BA H8B6 109.5 . . ?
H8B5 C8BA H8B6 109.5 . . ?
C6B C9B C10B 119.9(3) . . ?
C6B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C10B C9B 119.6(3) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C12B 121.4(3) . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B H11B 119.3 . . ?
C11B C12B C5B 120.6(2) . . ?
C11B C12B C13B 116.1(2) . . ?
C5B C12B C13B 123.3(2) . . ?
N14B C13B C12B 128.4(2) . . ?
N14B C13B H13B 115.8 . . ?
C12B C13B H13B 115.8 . . ?
C13B N14B C15B 114.9(2) . . ?
C13B N14B NiB 123.37(17) . . ?
C15B N14B NiB 121.39(16) . . ?
N14B C15B C16B 113.9(2) . . ?
N14B C15B H15C 108.8 . . ?
C16B C15B H15C 108.8 . . ?
N14B C15B H15D 108.8 . . ?
C16B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C15B C16B C17B 114.3(2) . . ?
C15B C16B H16C 108.7 . . ?
C17B C16B H16C 108.7 . . ?
C15B C16B H16D 108.7 . . ?
C17B C16B H16D 108.7 . . ?
H16C C16B H16D 107.6 . . ?
N18B C17B C16B 113.4(2) . . ?
N18B C17B H17C 108.9 . . ?
C16B C17B H17C 108.9 . . ?
N18B C17B H17D 108.9 . . ?
C16B C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C17B N18B C19B 108.93(19) . . ?
C17B N18B NiB 121.09(16) . . ?
C19B N18B NiB 116.11(15) . . ?
C17B N18B H18B 110.2(18) . . ?
C19B N18B H18B 104.0(19) . . ?
NiB N18B H18B 94.0(18) . . ?
N18B C19B C20B 113.5(2) . . ?
N18B C19B H19C 108.9 . . ?
C20B C19B H19C 108.9 . . ?
N18B C19B H19D 108.9 . . ?
C20B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B C21B 115.8(2) . . ?
C19B C20B H20C 108.3 . . ?
C21B C20B H20C 108.3 . . ?
C19B C20B H20D 108.3 . . ?
C21B C20B H20D 108.3 . . ?
H20C C20B H20D 107.4 . . ?
N22B C21B C20B 116.0(2) . . ?
N22B C21B H21C 108.3 . . ?
C20B C21B H21C 108.3 . . ?
N22B C21B H21D 108.3 . . ?
C20B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C24B N22B C23B 107.3(2) . . ?
C24B N22B C21B 108.8(2) . . ?
C23B N22B C21B 106.4(2) . . ?
C24B N22B NiB 111.35(16) . . ?
C23B N22B NiB 108.82(16) . . ?
C21B N22B NiB 113.81(15) . . ?
N22B C23B H23D 109.5 . . ?
N22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N22B C24B H24D 109.5 . . ?
N22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
NiA O4A 2.0011(17) . ?
NiA N14A 2.0593(19) . ?
NiA N1A 2.1142(18) . ?
NiA N18A 2.117(2) . ?
NiA N22A 2.239(2) . ?
NiA N1A 2.248(2) 3_665 ?
N1A C2A 1.168(3) . ?
N1A NiA 2.248(2) 3_665 ?
C2A O3A 1.203(3) . ?
O4A C5A 1.298(3) . ?
C5A C6A 1.425(3) . ?
C5A C12A 1.425(3) . ?
C6A C9A 1.367(4) . ?
C6A O7A 1.388(3) . ?
O7A C8A 1.430(3) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.396(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.366(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.409(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.442(4) . ?
C13A N14A 1.280(3) . ?
C13A H13A 0.9500 . ?
N14A C15A 1.471(3) . ?
C15A C16A 1.526(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.514(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A N18A 1.482(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N18A C19A 1.487(3) . ?
N18A H18A 0.85(3) . ?
C19A C20A 1.512(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.518(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A N22A 1.483(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
N22A C23A 1.477(3) . ?
N22A C24A 1.483(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
NiB O4B 2.0016(16) . ?
NiB N14B 2.066(2) . ?
NiB N18B 2.107(2) . ?
NiB N1B 2.115(2) 3_566 ?
NiB N22B 2.1898(19) . ?
NiB N1B 2.2400(18) . ?
N1B C2B 1.168(3) . ?
N1B NiB 2.115(2) 3_566 ?
C2B O3B 1.209(3) . ?
O4B C5B 1.295(3) . ?
C5B C12B 1.413(3) . ?
C5B C6B 1.430(3) . ?
C6B C9B 1.371(4) . ?
C6B O7B 1.378(3) . ?
O7B C8BA 1.351(11) . ?
O7B C8B 1.362(4) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C8BA H8B4 0.9800 . ?
C8BA H8B5 0.9800 . ?
C8BA H8B6 0.9800 . ?
C9B C10B 1.406(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.357(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.410(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.454(4) . ?
C13B N14B 1.286(3) . ?
C13B H13B 0.9500 . ?
N14B C15B 1.474(3) . ?
C15B C16B 1.508(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.516(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B N18B 1.480(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
N18B C19B 1.491(3) . ?
N18B H18B 0.84(2) . ?
C19B C20B 1.515(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.519(4) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N22B 1.485(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
N22B C24B 1.473(3) . ?
N22B C23B 1.481(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
