#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304273.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_4304273
loop_
_publ_author_name
'Mohammad Habib'
'Tapan K. Karmakar'
'Guillem Aromí'
'Jordi Ribas-Ariño'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Swapan K. Chandra'
_publ_section_title
;
A Versatile Series of Nickel(II) Complexes Derived from Tetradentate
Imine/Pyridyl Ligands and Various Pseudohalides: Azide and Cyanate
Compared
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4117
_journal_paper_doi               10.1021/ic701754u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C54 H44 Cl2 N10 Ni2 O10'
_chemical_formula_weight         1181.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2354(7)
_cell_length_b                   18.1502(13)
_cell_length_c                   28.615(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5248.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34445
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.889
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0602
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                9629
_reflns_number_total             12840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701754u-file001_4.cif
_cod_data_source_block           Compd.4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5247.9(6)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4304273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.00706(5) 0.74072(3) 0.223520(16) 0.01426(13) Uani 1 1 d . . .
Ni2 Ni -0.08042(5) 0.73277(3) 0.114260(16) 0.01465(14) Uani 1 1 d . . .
Cl1 Cl 0.73335(10) 0.42450(6) 0.09793(3) 0.0251(2) Uani 1 1 d . . .
Cl2 Cl 0.10935(10) 1.05789(6) 0.09143(3) 0.0263(2) Uani 1 1 d . . .
O1 O 0.2953(3) 0.7467(2) 0.13903(13) 0.0419(9) Uani 1 1 d . . .
O2 O -0.4013(3) 0.73975(17) 0.16576(12) 0.0316(7) Uani 1 1 d . . .
O3 O 0.8597(3) 0.3903(2) 0.11214(12) 0.0418(9) Uani 1 1 d . . .
O4 O 0.7129(3) 0.4828(2) 0.12867(13) 0.0530(11) Uani 1 1 d . . .
O5 O 0.7283(7) 0.4558(3) 0.05273(15) 0.121(3) Uani 1 1 d . . .
O6 O 0.6343(4) 0.3725(2) 0.0954(3) 0.120(3) Uani 1 1 d . . .
O7 O 0.1333(3) 0.98188(17) 0.10355(11) 0.0344(8) Uani 1 1 d . . .
O8 O -0.0247(3) 1.0764(2) 0.09709(12) 0.0488(10) Uani 1 1 d . . .
O9 O 0.1289(3) 1.0718(2) 0.04420(11) 0.0405(9) Uani 1 1 d . . .
O10 O 0.2002(4) 1.1028(2) 0.12311(13) 0.0478(9) Uani 1 1 d . . .
N1 N 0.0192(3) 0.74508(18) 0.05721(12) 0.0203(7) Uani 1 1 d . . .
N2 N 0.0026(3) 0.62893(16) 0.11146(10) 0.0139(6) Uani 1 1 d . . .
N3 N 0.0352(3) 0.62939(18) 0.22737(11) 0.0168(7) Uani 1 1 d . . .
N4 N -0.1030(3) 0.70770(18) 0.27919(10) 0.0160(6) Uani 1 1 d . . .
N5 N 0.1473(3) 0.77782(17) 0.27341(10) 0.0146(6) Uani 1 1 d . . .
N6 N -0.0456(3) 0.85295(17) 0.22361(10) 0.0153(6) Uani 1 1 d . . .
N7 N -0.1644(3) 0.83621(17) 0.11024(11) 0.0172(7) Uani 1 1 d . . .
N8 N -0.2564(3) 0.71336(18) 0.06977(10) 0.0173(7) Uani 1 1 d . . .
N9 N 0.0858(3) 0.76010(17) 0.16516(11) 0.0156(6) Uani 1 1 d . . .
N10 N -0.1707(3) 0.71250(18) 0.17392(10) 0.0154(6) Uani 1 1 d . . .
C1 C 0.0266(4) 0.8047(3) 0.03057(16) 0.0298(10) Uani 1 1 d . . .
H1 H -0.0094 0.8486 0.0394 0.036 Uiso 1 1 calc R . .
C2 C 0.0859(4) 0.8038(3) -0.00977(16) 0.0336(11) Uani 1 1 d . . .
H2 H 0.0899 0.8465 -0.0275 0.040 Uiso 1 1 calc R . .
C3 C 0.1391(5) 0.7387(3) -0.02326(16) 0.0313(11) Uani 1 1 d . . .
H3 H 0.1767 0.7364 -0.0507 0.038 Uiso 1 1 calc R . .
C4 C 0.1352(4) 0.6771(3) 0.00481(13) 0.0247(9) Uani 1 1 d . . .
H4 H 0.1716 0.6328 -0.0031 0.030 Uiso 1 1 calc R . .
C5 C 0.0762(4) 0.6828(2) 0.04497(12) 0.0176(8) Uani 1 1 d . . .
C6 C 0.0723(3) 0.6200(2) 0.07821(13) 0.0158(7) Uani 1 1 d . . .
C7 C 0.1557(4) 0.5540(2) 0.07313(12) 0.0174(8) Uani 1 1 d . . .
C8 C 0.1000(4) 0.4867(2) 0.05723(13) 0.0230(9) Uani 1 1 d . . .
H8 H 0.0088 0.4825 0.0485 0.028 Uiso 1 1 calc R . .
C9 C 0.1806(5) 0.4258(2) 0.05443(14) 0.0275(10) Uani 1 1 d . . .
H9 H 0.1437 0.3807 0.0439 0.033 Uiso 1 1 calc R . .
C10 C 0.3163(5) 0.4326(3) 0.06741(14) 0.0310(10) Uani 1 1 d . . .
H10 H 0.3702 0.3916 0.0660 0.037 Uiso 1 1 calc R . .
C11 C 0.3729(4) 0.5001(3) 0.08256(14) 0.0291(10) Uani 1 1 d . . .
H11 H 0.4641 0.5043 0.0912 0.035 Uiso 1 1 calc R . .
C12 C 0.2927(4) 0.5606(2) 0.08463(13) 0.0230(9) Uani 1 1 d . . .
H12 H 0.3301 0.6061 0.0937 0.028 Uiso 1 1 calc R . .
C13 C 0.0028(4) 0.5724(2) 0.14847(12) 0.0168(8) Uani 1 1 d . . .
H13A H 0.0258 0.5252 0.1362 0.020 Uiso 1 1 calc R . .
H13B H -0.0856 0.5683 0.1564 0.020 Uiso 1 1 calc R . .
C14 C 0.1007(4) 0.5904(2) 0.19352(13) 0.0170(8) Uani 1 1 d . . .
H14A H 0.1385 0.5450 0.2076 0.020 Uiso 1 1 calc R . .
H14B H 0.1722 0.6204 0.1854 0.020 Uiso 1 1 calc R . .
C15 C -0.0152(4) 0.5932(2) 0.25893(12) 0.0149(7) Uani 1 1 d . . .
C16 C 0.0013(4) 0.5118(2) 0.26630(13) 0.0168(8) Uani 1 1 d . . .
C17 C -0.0762(4) 0.4614(2) 0.23783(14) 0.0233(9) Uani 1 1 d . . .
H17 H -0.1441 0.4775 0.2145 0.028 Uiso 1 1 calc R . .
C18 C -0.0506(4) 0.3861(2) 0.24463(15) 0.0263(9) Uani 1 1 d . . .
H18 H -0.1017 0.3520 0.2256 0.032 Uiso 1 1 calc R . .
C19 C 0.0492(4) 0.3621(2) 0.27920(14) 0.0248(9) Uani 1 1 d . . .
H19 H 0.0646 0.3119 0.2837 0.030 Uiso 1 1 calc R . .
C20 C 0.1272(4) 0.4128(2) 0.30743(13) 0.0227(9) Uani 1 1 d . . .
H20 H 0.1960 0.3966 0.3304 0.027 Uiso 1 1 calc R . .
C21 C 0.1022(4) 0.4873(2) 0.30132(13) 0.0208(8) Uani 1 1 d . . .
H21 H 0.1531 0.5212 0.3207 0.025 Uiso 1 1 calc R . .
C22 C -0.0947(4) 0.6356(2) 0.28831(13) 0.0179(8) Uani 1 1 d . . .
C23 C -0.1574(4) 0.6032(2) 0.32278(14) 0.0229(9) Uani 1 1 d . . .
H23 H -0.1491 0.5529 0.3287 0.028 Uiso 1 1 calc R . .
C24 C -0.2324(4) 0.6468(2) 0.34820(15) 0.0276(9) Uani 1 1 d . . .
H24 H -0.2772 0.6260 0.3708 0.033 Uiso 1 1 calc R . .
C25 C -0.2391(4) 0.7217(2) 0.33933(13) 0.0231(9) Uani 1 1 d . . .
H25 H -0.2876 0.7524 0.3562 0.028 Uiso 1 1 calc R . .
C26 C -0.1721(4) 0.7504(2) 0.30480(15) 0.0236(9) Uani 1 1 d . . .
H26 H -0.1753 0.8009 0.2993 0.028 Uiso 1 1 calc R . .
C27 C 0.2402(4) 0.7373(2) 0.29950(15) 0.0227(9) Uani 1 1 d . . .
H27 H 0.2388 0.6865 0.2952 0.027 Uiso 1 1 calc R . .
C28 C 0.3392(4) 0.7678(2) 0.33283(14) 0.0229(9) Uani 1 1 d . . .
H28 H 0.4033 0.7380 0.3502 0.027 Uiso 1 1 calc R . .
C29 C 0.3403(4) 0.8428(2) 0.33965(13) 0.0223(8) Uani 1 1 d . . .
H29 H 0.4062 0.8647 0.3614 0.027 Uiso 1 1 calc R . .
C30 C 0.2428(4) 0.8851(2) 0.31386(13) 0.0212(8) Uani 1 1 d . . .
H30 H 0.2412 0.9358 0.3183 0.025 Uiso 1 1 calc R . .
C31 C 0.1470(4) 0.8511(2) 0.28117(12) 0.0155(7) Uani 1 1 d . . .
C32 C 0.0382(4) 0.8921(2) 0.25159(12) 0.0162(7) Uani 1 1 d . . .
C33 C 0.0323(4) 0.9732(2) 0.25543(12) 0.0161(7) Uani 1 1 d . . .
C34 C -0.0061(4) 1.0044(2) 0.29585(14) 0.0242(9) Uani 1 1 d . . .
H34 H -0.0228 0.9740 0.3204 0.029 Uiso 1 1 calc R . .
C35 C -0.0194(5) 1.0790(2) 0.29978(16) 0.0318(10) Uani 1 1 d . . .
H35 H -0.0441 1.0991 0.3269 0.038 Uiso 1 1 calc R . .
C36 C 0.0042(4) 1.1248(2) 0.26286(15) 0.0288(10) Uani 1 1 d . . .
H36 H -0.0049 1.1756 0.2652 0.035 Uiso 1 1 calc R . .
C37 C 0.0411(4) 1.0942(2) 0.22308(14) 0.0230(9) Uani 1 1 d . . .
H37 H 0.0560 1.1248 0.1984 0.028 Uiso 1 1 calc R . .
C38 C 0.0566(4) 1.0185(2) 0.21895(13) 0.0189(8) Uani 1 1 d . . .
H38 H 0.0829 0.9987 0.1920 0.023 Uiso 1 1 calc R . .
C39 C -0.1501(4) 0.8900(2) 0.19066(13) 0.0172(8) Uani 1 1 d . . .
H39A H -0.1654 0.9387 0.2027 0.021 Uiso 1 1 calc R . .
H39B H -0.2317 0.8622 0.1887 0.021 Uiso 1 1 calc R . .
C40 C -0.1123(4) 0.8972(2) 0.14064(12) 0.0177(8) Uani 1 1 d . . .
H40A H -0.1469 0.9432 0.1265 0.021 Uiso 1 1 calc R . .
H40B H -0.0167 0.8984 0.1432 0.021 Uiso 1 1 calc R . .
C41 C -0.2745(4) 0.8427(2) 0.08104(13) 0.0192(8) Uani 1 1 d . . .
C42 C -0.3509(4) 0.9132(2) 0.07272(12) 0.0181(8) Uani 1 1 d . . .
C43 C -0.4726(4) 0.9192(2) 0.08848(14) 0.0264(9) Uani 1 1 d . . .
H43 H -0.5066 0.8796 0.1033 0.032 Uiso 1 1 calc R . .
C44 C -0.5424(5) 0.9849(3) 0.08188(15) 0.0334(11) Uani 1 1 d . . .
H44 H -0.6236 0.9894 0.0923 0.040 Uiso 1 1 calc R . .
C45 C -0.4921(5) 1.0436(3) 0.05999(15) 0.0337(11) Uani 1 1 d . . .
H45 H -0.5387 1.0878 0.0561 0.040 Uiso 1 1 calc R . .
C46 C -0.3721(5) 1.0371(2) 0.04363(14) 0.0273(10) Uani 1 1 d . . .
H46 H -0.3389 1.0765 0.0284 0.033 Uiso 1 1 calc R . .
C47 C -0.3017(4) 0.9716(2) 0.05011(13) 0.0240(9) Uani 1 1 d . . .
H47 H -0.2213 0.9671 0.0392 0.029 Uiso 1 1 calc R . .
C48 C -0.3289(4) 0.7742(2) 0.05761(13) 0.0187(8) Uani 1 1 d . . .
C49 C -0.4491(4) 0.7715(3) 0.02704(15) 0.0278(10) Uani 1 1 d . . .
H49 H -0.4960 0.8144 0.0178 0.033 Uiso 1 1 calc R . .
C50 C -0.4975(4) 0.7029(3) 0.01060(15) 0.0312(10) Uani 1 1 d . . .
H50 H -0.5776 0.6994 -0.0099 0.037 Uiso 1 1 calc R . .
C51 C -0.4269(4) 0.6408(2) 0.02466(14) 0.0265(9) Uani 1 1 d . . .
H51 H -0.4593 0.5946 0.0147 0.032 Uiso 1 1 calc R . .
C52 C -0.3052(4) 0.6477(2) 0.05421(13) 0.0203(8) Uani 1 1 d . . .
H52 H -0.2564 0.6055 0.0634 0.024 Uiso 1 1 calc R . .
C53 C 0.1915(4) 0.7544(2) 0.15282(15) 0.0232(9) Uani 1 1 d . . .
C54 C -0.2860(4) 0.7258(2) 0.17084(13) 0.0168(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
N3 Ni1 N5 98.70(12) . . ?
N3 Ni1 N6 176.85(12) . . ?
N5 Ni1 N6 78.69(12) . . ?
N3 Ni1 N9 95.14(12) . . ?
N5 Ni1 N9 95.90(12) . . ?
N6 Ni1 N9 86.92(12) . . ?
N3 Ni1 N10 86.25(12) . . ?
N5 Ni1 N10 174.81(12) . . ?
N6 Ni1 N10 96.32(12) . . ?
N9 Ni1 N10 85.13(12) . . ?
N3 Ni1 N4 78.37(12) . . ?
N5 Ni1 N4 88.12(12) . . ?
N6 Ni1 N4 99.69(12) . . ?
N9 Ni1 N4 172.85(12) . . ?
N10 Ni1 N4 91.39(12) . . ?
N7 Ni2 N8 78.80(13) . . ?
N7 Ni2 N1 96.38(12) . . ?
N8 Ni2 N1 91.32(13) . . ?
N7 Ni2 N2 174.64(12) . . ?
N8 Ni2 N2 98.26(12) . . ?
N1 Ni2 N2 79.12(12) . . ?
N7 Ni2 N10 88.36(12) . . ?
N8 Ni2 N10 91.01(12) . . ?
N1 Ni2 N10 175.05(12) . . ?
N2 Ni2 N10 96.22(12) . . ?
N7 Ni2 N9 96.16(12) . . ?
N8 Ni2 N9 172.87(12) . . ?
N1 Ni2 N9 94.28(13) . . ?
N2 Ni2 N9 87.15(12) . . ?
N10 Ni2 N9 83.75(12) . . ?
O6 Cl1 O5 108.0(4) . . ?
O6 Cl1 O4 111.4(3) . . ?
O5 Cl1 O4 106.4(3) . . ?
O6 Cl1 O3 109.9(2) . . ?
O5 Cl1 O3 109.6(3) . . ?
O4 Cl1 O3 111.4(2) . . ?
O9 Cl2 O7 110.9(2) . . ?
O9 Cl2 O10 108.9(2) . . ?
O7 Cl2 O10 108.8(2) . . ?
O9 Cl2 O8 110.2(2) . . ?
O7 Cl2 O8 109.0(2) . . ?
O10 Cl2 O8 109.0(2) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ni2 128.3(3) . . ?
C5 N1 Ni2 113.8(2) . . ?
C6 N2 C13 120.4(3) . . ?
C6 N2 Ni2 114.9(2) . . ?
C13 N2 Ni2 123.9(2) . . ?
C15 N3 C14 119.9(3) . . ?
C15 N3 Ni1 115.6(3) . . ?
C14 N3 Ni1 123.9(2) . . ?
C22 N4 C26 118.8(3) . . ?
C22 N4 Ni1 114.0(2) . . ?
C26 N4 Ni1 127.1(3) . . ?
C27 N5 C31 118.2(3) . . ?
C27 N5 Ni1 127.3(3) . . ?
C31 N5 Ni1 114.4(2) . . ?
C32 N6 C39 119.3(3) . . ?
C32 N6 Ni1 115.7(3) . . ?
C39 N6 Ni1 124.6(2) . . ?
C41 N7 C40 120.9(3) . . ?
C41 N7 Ni2 115.5(3) . . ?
C40 N7 Ni2 123.4(2) . . ?
C52 N8 C48 118.9(3) . . ?
C52 N8 Ni2 126.8(3) . . ?
C48 N8 Ni2 114.2(3) . . ?
C53 N9 Ni1 140.7(3) . . ?
C53 N9 Ni2 116.3(3) . . ?
Ni1 N9 Ni2 95.33(13) . . ?
C54 N10 Ni1 132.8(3) . . ?
C54 N10 Ni2 117.6(3) . . ?
Ni1 N10 Ni2 95.79(12) . . ?
N1 C1 C2 122.7(4) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 118.7(4) . . ?
C3 C4 C5 118.7(4) . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 C7 124.5(3) . . ?
C5 C6 C7 118.6(3) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 C6 118.5(4) . . ?
C8 C7 C6 121.6(4) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C11 120.7(4) . . ?
C12 C11 C10 119.5(4) . . ?
C11 C12 C7 120.3(4) . . ?
N2 C13 C14 112.4(3) . . ?
N3 C14 C13 110.8(3) . . ?
N3 C15 C22 116.8(3) . . ?
N3 C15 C16 123.6(3) . . ?
C22 C15 C16 119.6(3) . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C15 121.8(3) . . ?
C21 C16 C15 118.1(3) . . ?
C16 C17 C18 119.1(4) . . ?
C19 C18 C17 120.7(4) . . ?
C18 C19 C20 120.0(4) . . ?
C21 C20 C19 119.8(4) . . ?
C20 C21 C16 120.3(4) . . ?
N4 C22 C23 122.1(4) . . ?
N4 C22 C15 115.1(3) . . ?
C23 C22 C15 122.8(3) . . ?
C24 C23 C22 119.2(4) . . ?
C25 C24 C23 118.7(4) . . ?
C24 C25 C26 118.9(4) . . ?
N4 C26 C25 122.2(4) . . ?
N5 C27 C28 122.7(4) . . ?
C29 C28 C27 118.7(4) . . ?
C28 C29 C30 119.1(4) . . ?
C29 C30 C31 119.2(4) . . ?
N5 C31 C30 122.0(3) . . ?
N5 C31 C32 114.9(3) . . ?
C30 C31 C32 123.1(3) . . ?
N6 C32 C33 124.4(3) . . ?
N6 C32 C31 116.2(3) . . ?
C33 C32 C31 119.5(3) . . ?
C38 C33 C34 119.3(3) . . ?
C38 C33 C32 121.5(3) . . ?
C34 C33 C32 119.0(3) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C36 119.7(4) . . ?
C37 C36 C35 119.4(4) . . ?
C36 C37 C38 121.4(4) . . ?
C33 C38 C37 119.2(4) . . ?
N6 C39 C40 111.6(3) . . ?
N7 C40 C39 111.6(3) . . ?
N7 C41 C48 116.2(3) . . ?
N7 C41 C42 123.9(3) . . ?
C48 C41 C42 119.8(3) . . ?
C47 C42 C43 120.2(4) . . ?
C47 C42 C41 120.8(4) . . ?
C43 C42 C41 119.0(4) . . ?
C44 C43 C42 119.4(4) . . ?
C45 C44 C43 120.3(4) . . ?
C44 C45 C46 120.2(4) . . ?
C47 C46 C45 119.8(4) . . ?
C42 C47 C46 120.1(4) . . ?
N8 C48 C49 121.9(4) . . ?
N8 C48 C41 114.9(3) . . ?
C49 C48 C41 123.1(4) . . ?
C48 C49 C50 118.3(4) . . ?
C51 C50 C49 119.6(4) . . ?
C50 C51 C52 119.0(4) . . ?
N8 C52 C51 122.0(4) . . ?
N9 C53 O1 177.4(5) . . ?
O2 C54 N10 177.2(4) . . ?
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 N3 2.066(3) . ?
Ni1 N5 2.066(3) . ?
Ni1 N6 2.075(3) . ?
Ni1 N9 2.079(3) . ?
Ni1 N10 2.080(3) . ?
Ni1 N4 2.088(3) . ?
Ni2 N7 2.060(3) . ?
Ni2 N8 2.064(3) . ?
Ni2 N1 2.070(3) . ?
Ni2 N2 2.074(3) . ?
Ni2 N10 2.099(3) . ?
Ni2 N9 2.115(3) . ?
Cl1 O6 1.379(4) . ?
Cl1 O5 1.406(4) . ?
Cl1 O4 1.413(3) . ?
Cl1 O3 1.434(3) . ?
Cl2 O9 1.420(3) . ?
Cl2 O7 1.434(3) . ?
Cl2 O10 1.443(4) . ?
Cl2 O8 1.446(3) . ?
O1 C53 1.200(5) . ?
O2 C54 1.193(5) . ?
N1 C1 1.332(5) . ?
N1 C5 1.344(5) . ?
N2 C6 1.287(5) . ?
N2 C13 1.474(4) . ?
N3 C15 1.289(4) . ?
N3 C14 1.448(5) . ?
N4 C22 1.335(5) . ?
N4 C26 1.343(5) . ?
N5 C27 1.334(5) . ?
N5 C31 1.349(5) . ?
N6 C32 1.290(5) . ?
N6 C39 1.471(4) . ?
N7 C41 1.297(5) . ?
N7 C40 1.455(5) . ?
N8 C52 1.340(5) . ?
N8 C48 1.345(5) . ?
N9 C53 1.194(5) . ?
N10 C54 1.194(5) . ?
C1 C2 1.387(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.384(5) . ?
C5 C6 1.489(5) . ?
C6 C7 1.492(5) . ?
C7 C12 1.393(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.390(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.395(7) . ?
C11 C12 1.378(6) . ?
C13 C14 1.536(5) . ?
C15 C22 1.476(5) . ?
C15 C16 1.497(5) . ?
C16 C17 1.387(5) . ?
C16 C21 1.392(5) . ?
C17 C18 1.400(6) . ?
C18 C19 1.375(6) . ?
C19 C20 1.390(6) . ?
C20 C21 1.382(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.384(6) . ?
C25 C26 1.391(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.376(6) . ?
C29 C30 1.376(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.487(5) . ?
C32 C33 1.477(5) . ?
C33 C38 1.383(5) . ?
C33 C34 1.400(5) . ?
C34 C35 1.367(6) . ?
C35 C36 1.395(6) . ?
C36 C37 1.372(6) . ?
C37 C38 1.390(5) . ?
C39 C40 1.547(5) . ?
C41 C48 1.478(5) . ?
C41 C42 1.499(5) . ?
C42 C47 1.378(6) . ?
C42 C43 1.395(5) . ?
C43 C44 1.388(6) . ?
C44 C45 1.376(7) . ?
C45 C46 1.387(6) . ?
C46 C47 1.387(6) . ?
C48 C49 1.392(5) . ?
C49 C50 1.394(6) . ?
C50 C51 1.364(6) . ?
C51 C52 1.395(5) . ?
