#------------------------------------------------------------------------------
#$Date: 2022-09-01 10:59:18 +0300 (Thu, 01 Sep 2022) $
#$Revision: 277537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105734.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_8105734
loop_
_publ_author_name
'Xin, Wang'
'Liguo, Yang'
'Yizhuo, Dong'
'Yanlin, Ye'
'Yifan, Wang'
_publ_section_title
;
 The crystal structure of
 bis(μ2-5-chloro-2-oxido-N-(1-oxidopropylidene)benzohydrazonato-κ5
 N,O,O′:N′,O′′)-octakis(pyridine-κ1
 N)trinickel(II) C60H56Cl2N12Ni3O6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               504
_journal_paper_doi               10.1515/ncrs-2022-0023
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C60 H56 Cl2 N12 Ni3 O6'
_chemical_formula_weight         1288.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                84.641(4)
_cell_angle_beta                 81.178(4)
_cell_angle_gamma                85.471(4)
_cell_formula_units_Z            2
_cell_length_a                   12.684(5)
_cell_length_b                   12.827(5)
_cell_length_c                   19.100(7)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.89
_cell_volume                     3051(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36535
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.628
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6107
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0267
_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)+(0.0354P)²+1.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9545
_reflns_number_total             10710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0023_suppl.cif
_cod_data_source_block           123_a
_cod_original_cell_volume        3050.7(19)
_cod_database_code               8105734
_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'
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 0.76551(2) 0.46264(2) 0.23100(2) 0.02833(6) Uani 1 1 d . . . . .
Ni2 Ni 0.45812(2) 0.26706(2) 0.31169(2) 0.03122(7) Uani 1 1 d . . . . .
Ni3 Ni 1.01724(2) 0.72588(2) 0.20044(2) 0.03256(7) Uani 1 1 d . . . . .
Cl1 Cl 0.88114(5) 0.13772(5) 0.53246(3) 0.06341(17) Uani 1 1 d . . . . .
Cl2 Cl 0.59538(7) 0.85341(6) -0.01967(5) 0.0953(3) Uani 1 1 d . . . . .
N1 N 0.89806(11) 0.54340(11) 0.23924(8) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.38247(12) 0.40627(12) 0.35996(8) 0.0367(3) Uani 1 1 d . . . . .
N3 N 0.62356(11) 0.38829(11) 0.23214(7) 0.0297(3) Uani 1 1 d . . . . .
N4 N 0.89672(11) 0.63883(11) 0.19541(7) 0.0293(3) Uani 1 1 d . . . . .
N5 N 0.60039(11) 0.32498(11) 0.29694(7) 0.0289(3) Uani 1 1 d . . . . .
N6 N 0.85804(12) 0.34286(12) 0.17275(8) 0.0372(3) Uani 1 1 d . . . . .
N7 N 1.12266(12) 0.62260(13) 0.13038(8) 0.0401(4) Uani 1 1 d . . . . .
N8 N 1.15139(13) 0.80751(13) 0.20925(9) 0.0438(4) Uani 1 1 d . . . . .
N9 N 0.30416(13) 0.21186(13) 0.32035(9) 0.0441(4) Uani 1 1 d . . . . .
N10 N 0.52311(13) 0.12369(12) 0.26087(9) 0.0405(4) Uani 1 1 d . . . . .
N12 N 0.66354(13) 0.58058(13) 0.28825(9) 0.0409(4) Uani 1 1 d . . . . .
N13 N 0.92531(14) 0.82797(14) 0.27546(10) 0.0474(4) Uani 1 1 d . . . . .
O6 O 0.76995(10) 0.56861(9) 0.14347(6) 0.0320(3) Uani 1 1 d . . . . .
O7 O 0.45727(9) 0.34612(10) 0.21283(6) 0.0349(3) Uani 1 1 d . . . . .
O8 O 0.48111(10) 0.20025(11) 0.40821(7) 0.0393(3) Uani 1 1 d . . . . .
O9 O 1.03615(10) 0.61286(10) 0.28161(6) 0.0361(3) Uani 1 1 d . . . . .
O10 O 0.76214(10) 0.36722(10) 0.32171(7) 0.0386(3) Uani 1 1 d . . . . .
O11 O 0.98113(11) 0.82310(11) 0.11870(7) 0.0429(3) Uani 1 1 d . . . . .
C1 C 0.57234(14) 0.19073(13) 0.43283(9) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.66584(14) 0.24471(13) 0.40306(9) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.58119(16) 0.12104(14) 0.49447(9) 0.0364(4) Uani 1 1 d . . . . .
H3 H 0.5217 0.0853 0.5152 0.044 Uiso 1 1 calc R U . . .
C4 C 0.76175(15) 0.15820(15) 0.49530(10) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.73030(15) 0.75367(14) 0.06627(10) 0.0366(4) Uani 1 1 d . . . . .
H5 H 0.6836 0.7001 0.0723 0.044 Uiso 1 1 calc R U . . .
C6 C 0.82972(13) 0.64325(13) 0.14900(9) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.54547(14) 0.39128(13) 0.19358(9) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.67302(16) 0.10383(15) 0.52503(10) 0.0396(4) Uani 1 1 d . . . . .
H8 H 0.6757 0.0567 0.5649 0.048 Uiso 1 1 calc R U . . .
C9 C 0.67648(13) 0.31774(13) 0.33722(9) 0.0289(4) Uani 1 1 d . . . . .
C10 C 0.86523(16) 0.91447(14) 0.04736(10) 0.0385(4) Uani 1 1 d . . . . .
H10 H 0.9098 0.9699 0.0409 0.046 Uiso 1 1 calc R U . . .
C11 C 0.81982(14) 0.74210(13) 0.10171(9) 0.0288(4) Uani 1 1 d . . . . .
C12 C 0.89252(14) 0.82477(14) 0.09182(9) 0.0319(4) Uani 1 1 d . . . . .
C13 C 0.56197(17) 0.44861(17) 0.12060(10) 0.0434(5) Uani 1 1 d . . . . .
H13A H 0.6302 0.4802 0.1132 0.052 Uiso 1 1 calc R U . . .
H13B H 0.5064 0.5046 0.1177 0.052 Uiso 1 1 calc R U . . .
C14 C 0.97325(14) 0.53890(14) 0.28056(9) 0.0326(4) Uani 1 1 d . . . . .
C15 C 0.98858(17) 0.44021(17) 0.32848(11) 0.0479(5) Uani 1 1 d . . . . .
H15A H 1.0616 0.4113 0.3175 0.058 Uiso 1 1 calc R U . . .
H15B H 0.9416 0.3888 0.3189 0.058 Uiso 1 1 calc R U . . .
C16 C 0.81866(19) 0.24940(17) 0.17101(13) 0.0571(6) Uani 1 1 d . . . . .
H16 H 0.7505 0.2384 0.1952 0.069 Uiso 1 1 calc R U . . .
C17 C 0.24588(18) 0.54586(18) 0.36465(13) 0.0536(6) Uani 1 1 d . . . . .
H17 H 0.1904 0.5823 0.3442 0.064 Uiso 1 1 calc R U . . .
C18 C 0.30218(16) 0.46192(16) 0.33357(11) 0.0452(5) Uani 1 1 d . . . . .
H18 H 0.2831 0.4428 0.2917 0.054 Uiso 1 1 calc R U . . .
C19 C 0.77668(18) 0.92415(16) 0.01328(11) 0.0465(5) Uani 1 1 d . . . . .
H19 H 0.7621 0.9844 -0.0156 0.056 Uiso 1 1 calc R U . . .
C20 C 1.25779(18) 0.4809(2) 0.11957(13) 0.0583(6) Uani 1 1 d . . . . .
H20 H 1.3094 0.4380 0.1400 0.070 Uiso 1 1 calc R U . . .
C21 C 0.40948(18) 0.43660(18) 0.41901(12) 0.0509(5) Uani 1 1 d . . . . .
H21 H 0.4664 0.4001 0.4378 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3571(2) 0.5196(2) 0.45379(13) 0.0649(7) Uani 1 1 d . . . . .
H22 H 0.3782 0.5381 0.4952 0.078 Uiso 1 1 calc R U . . .
C23 C 1.10556(18) 0.60958(19) 0.06449(11) 0.0516(5) Uani 1 1 d . . . . .
H23 H 1.0537 0.6534 0.0450 0.062 Uiso 1 1 calc R U . . .
C24 C 0.70962(17) 0.84219(16) 0.02279(11) 0.0465(5) Uani 1 1 d . . . . .
C25 C 1.1618(2) 0.5336(2) 0.02395(13) 0.0663(7) Uani 1 1 d . . . . .
H25 H 1.1478 0.5268 -0.0217 0.080 Uiso 1 1 calc R U . . .
C26 C 1.19850(16) 0.55869(18) 0.15619(11) 0.0497(5) Uani 1 1 d . . . . .
H26 H 1.2121 0.5672 0.2017 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8735(2) 0.1693(2) 0.13546(16) 0.0757(8) Uani 1 1 d . . . . .
H27 H 0.8427 0.1058 0.1356 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2732(2) 0.57477(19) 0.42637(13) 0.0602(6) Uani 1 1 d . . . . .
H28 H 0.2359 0.6304 0.4492 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5598(2) 0.3764(2) 0.06248(12) 0.0665(7) Uani 1 1 d . . . . .
H29A H 0.6190 0.3249 0.0622 0.100 Uiso 1 1 calc R U . . .
H29B H 0.5650 0.4168 0.0173 0.100 Uiso 1 1 calc R U . . .
H29C H 0.4941 0.3419 0.0711 0.100 Uiso 1 1 calc R U . . .
C30 C 1.2386(2) 0.4687(2) 0.05214(14) 0.0650(7) Uani 1 1 d . . . . .
H30 H 1.2771 0.4170 0.0259 0.078 Uiso 1 1 calc R U . . .
C31 C 0.95561(17) 0.35554(18) 0.13756(11) 0.0502(5) Uani 1 1 d . . . . .
H31 H 0.9849 0.4197 0.1377 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9740(2) 0.1837(2) 0.09972(16) 0.0770(8) Uani 1 1 d . . . . .
H32 H 1.0129 0.1304 0.0753 0.092 Uiso 1 1 calc R U . . .
C33 C 1.0156(2) 0.2781(2) 0.10076(14) 0.0691(7) Uani 1 1 d . . . . .
H33 H 1.0837 0.2904 0.0769 0.083 Uiso 1 1 calc R U . . .
C34 C 0.9656(2) 0.4590(3) 0.40697(13) 0.0797(9) Uani 1 1 d . . . . .
H34A H 1.0043 0.5167 0.4156 0.120 Uiso 1 1 calc R U . . .
H34B H 0.9876 0.3970 0.4347 0.120 Uiso 1 1 calc R U . . .
H34C H 0.8904 0.4750 0.4202 0.120 Uiso 1 1 calc R U . . .
C35 C 0.8807(2) 0.7914(2) 0.33917(14) 0.0722(7) Uani 1 1 d . . . . .
H35 H 0.8869 0.7195 0.3513 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6724(2) 0.6025(2) 0.35342(12) 0.0614(6) Uani 1 1 d . . . . .
H36 H 0.7297 0.5713 0.3745 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5406(2) 0.12204(18) 0.18996(12) 0.0566(6) Uani 1 1 d . . . . .
H37 H 0.5175 0.1808 0.1627 0.068 Uiso 1 1 calc R U . . .
C38 C 1.17862(18) 0.82120(18) 0.27182(12) 0.0519(5) Uani 1 1 d . . . . .
H38 H 1.1381 0.7912 0.3123 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6092(2) -0.0485(2) 0.26670(17) 0.0745(7) Uani 1 1 d . U . . .
H39 H 0.6322 -0.1068 0.2945 0.089 Uiso 1 1 calc R U . . .
C40 C 0.6272(2) -0.0472(2) 0.19423(18) 0.0754(8) Uani 1 1 d . U . . .
H40 H 0.6635 -0.1038 0.1720 0.090 Uiso 1 1 calc R U . . .
C41 C 0.58030(18) 0.62648(17) 0.25975(13) 0.0545(6) Uani 1 1 d . . . . .
H41 H 0.5741 0.6133 0.2135 0.065 Uiso 1 1 calc R U . . .
C42 C 0.2543(2) 0.2084(2) 0.26458(15) 0.0649(7) Uani 1 1 d . . . . .
H42 H 0.2898 0.2274 0.2194 0.078 Uiso 1 1 calc R U . . .
C43 C 0.25135(19) 0.1825(2) 0.38400(14) 0.0639(7) Uani 1 1 d . . . . .
H43 H 0.2855 0.1840 0.4236 0.077 Uiso 1 1 calc R U . . .
C44 C 1.3221(2) 0.9219(2) 0.2214(2) 0.0878(10) Uani 1 1 d . . . . .
H44 H 1.3778 0.9629 0.2256 0.105 Uiso 1 1 calc R U . . .
C45 C 1.2627(2) 0.8768(2) 0.28046(16) 0.0722(8) Uani 1 1 d . . . . .
H45 H 1.2790 0.8838 0.3256 0.087 Uiso 1 1 calc R U . . .
C46 C 0.5559(2) 0.03831(17) 0.29872(14) 0.0591(6) Uani 1 1 d . . . . .
H46 H 0.5431 0.0363 0.3481 0.071 Uiso 1 1 calc R U . . .
C47 C 0.5033(2) 0.6921(2) 0.29470(18) 0.0809(9) Uani 1 1 d . . . . .
H47 H 0.4455 0.7208 0.2731 0.097 Uiso 1 1 calc R U . . .
C48 C 0.0987(2) 0.1478(3) 0.3376(2) 0.0997(12) Uani 1 1 d . . . . .
H48 H 0.0292 0.1267 0.3433 0.120 Uiso 1 1 calc R U . . .
C49 C 0.5909(2) 0.0386(2) 0.15531(16) 0.0746(8) Uani 1 1 d . . . . .
H49 H 0.6000 0.0407 0.1060 0.090 Uiso 1 1 calc R U . . .
C50 C 0.8604(2) 1.0001(2) 0.3060(2) 0.0828(9) Uani 1 1 d . . . . .
H50 H 0.8547 1.0717 0.2929 0.099 Uiso 1 1 calc R U . . .
C51 C 0.9145(2) 0.93162(19) 0.25926(15) 0.0623(6) Uani 1 1 d . . . . .
H51 H 0.9448 0.9587 0.2145 0.075 Uiso 1 1 calc R U . . .
C52 C 0.5989(3) 0.6706(3) 0.39175(15) 0.0884(10) Uani 1 1 d . . . . .
H52 H 0.6080 0.6860 0.4370 0.106 Uiso 1 1 calc R U . . .
C53 C 0.8251(3) 0.8555(3) 0.38886(17) 0.0985(11) Uani 1 1 d . . . . .
H53 H 0.7949 0.8271 0.4333 0.118 Uiso 1 1 calc R U . . .
C54 C 0.8156(3) 0.9613(3) 0.3714(2) 0.0948(11) Uani 1 1 d . . . . .
H54 H 0.7790 1.0061 0.4038 0.114 Uiso 1 1 calc R U . . .
C55 C 0.1497(2) 0.1501(3) 0.3941(2) 0.0905(10) Uani 1 1 d . . . . .
H55 H 0.1161 0.1299 0.4396 0.109 Uiso 1 1 calc R U . . .
C56 C 0.1508(3) 0.1771(3) 0.2717(2) 0.0951(11) Uani 1 1 d . . . . .
H56 H 0.1172 0.1761 0.2318 0.114 Uiso 1 1 calc R U . . .
C57 C 0.5132(3) 0.7140(3) 0.3613(2) 0.0941(11) Uani 1 1 d . . . . .
H57 H 0.4621 0.7583 0.3860 0.113 Uiso 1 1 calc R U . . .
C58 C 1.2111(2) 0.8490(3) 0.15190(15) 0.0834(10) Uani 1 1 d . . . . .
H58 H 1.1935 0.8398 0.1075 0.100 Uiso 1 1 calc R U . . .
C59 C 1.2984(3) 0.9056(3) 0.15538(19) 0.1081(14) Uani 1 1 d . . . . .
H59 H 1.3401 0.9319 0.1141 0.130 Uiso 1 1 calc R U . . .
C60 C 0.75782(14) 0.22719(14) 0.43608(9) 0.0331(4) Uani 1 1 d . . . . .
H60 H 0.8179 0.2633 0.4173 0.040 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'
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
O10 Ni1 O6 175.69(5) . .
O10 Ni1 N1 98.73(5) . .
O6 Ni1 N1 78.44(5) . .
O10 Ni1 N3 78.81(5) . .
O6 Ni1 N3 103.69(5) . .
N1 Ni1 N3 174.03(6) . .
O10 Ni1 N6 90.10(6) . .
O6 Ni1 N6 93.33(6) . .
N1 Ni1 N6 93.73(6) . .
N3 Ni1 N6 91.72(6) . .
O10 Ni1 N12 90.17(6) . .
O6 Ni1 N12 86.57(6) . .
N1 Ni1 N12 89.51(6) . .
N3 Ni1 N12 85.08(6) . .
N6 Ni1 N12 176.67(6) . .
N5 Ni2 O8 91.25(5) . .
N5 Ni2 O7 79.67(5) . .
O8 Ni2 O7 170.87(5) . .
N5 Ni2 N9 175.71(6) . .
O8 Ni2 N9 93.00(6) . .
O7 Ni2 N9 96.07(6) . .
N5 Ni2 N2 92.04(6) . .
O8 Ni2 N2 90.01(6) . .
O7 Ni2 N2 89.35(6) . .
N9 Ni2 N2 87.41(7) . .
N5 Ni2 N10 91.87(6) . .
O8 Ni2 N10 91.56(6) . .
O7 Ni2 N10 89.72(6) . .
N9 Ni2 N10 88.56(6) . .
N2 Ni2 N10 175.75(6) . .
N4 Ni3 O11 91.86(6) . .
N4 Ni3 O9 79.49(5) . .
O11 Ni3 O9 171.32(5) . .
N4 Ni3 N8 175.45(6) . .
O11 Ni3 N8 92.18(6) . .
O9 Ni3 N8 96.44(6) . .
N4 Ni3 N13 94.69(6) . .
O11 Ni3 N13 91.02(7) . .
O9 Ni3 N13 90.35(7) . .
N8 Ni3 N13 87.34(7) . .
N4 Ni3 N7 89.33(6) . .
O11 Ni3 N7 92.42(6) . .
O9 Ni3 N7 86.87(6) . .
N8 Ni3 N7 88.40(7) . .
N13 Ni3 N7 174.62(6) . .
C14 N1 N4 111.43(14) . .
C14 N1 Ni1 137.98(12) . .
N4 N1 Ni1 109.65(10) . .
C21 N2 C18 116.79(17) . .
C21 N2 Ni2 121.98(13) . .
C18 N2 Ni2 121.12(13) . .
C7 N3 N5 111.42(14) . .
C7 N3 Ni1 138.28(12) . .
N5 N3 Ni1 109.88(10) . .
C6 N4 N1 113.73(14) . .
C6 N4 Ni3 130.81(12) . .
N1 N4 Ni3 113.81(10) . .
C9 N5 N3 114.12(14) . .
C9 N5 Ni2 131.59(12) . .
N3 N5 Ni2 114.26(10) . .
C31 N6 C16 116.50(18) . .
C31 N6 Ni1 123.21(14) . .
C16 N6 Ni1 120.29(14) . .
C26 N7 C23 116.76(18) . .
C26 N7 Ni3 120.03(13) . .
C23 N7 Ni3 122.58(14) . .
C38 N8 C58 117.4(2) . .
C38 N8 Ni3 121.75(14) . .
C58 N8 Ni3 120.88(15) . .
C42 N9 C43 117.3(2) . .
C42 N9 Ni2 122.62(16) . .
C43 N9 Ni2 120.04(15) . .
C46 N10 C37 117.0(2) . .
C46 N10 Ni2 121.46(15) . .
C37 N10 Ni2 121.29(14) . .
C36 N12 C41 117.2(2) . .
C36 N12 Ni1 123.83(16) . .
C41 N12 Ni1 118.65(14) . .
C35 N13 C51 117.3(2) . .
C35 N13 Ni3 121.93(16) . .
C51 N13 Ni3 120.75(17) . .
C6 O6 Ni1 110.46(10) . .
C7 O7 Ni2 109.79(10) . .
C1 O8 Ni2 125.23(11) . .
C14 O9 Ni3 109.92(11) . .
C9 O10 Ni1 113.06(11) . .
C12 O11 Ni3 124.60(11) . .
O8 C1 C3 118.02(16) . .
O8 C1 C2 125.67(16) . .
C3 C1 C2 116.30(16) . .
C60 C2 C1 119.07(16) . .
C60 C2 C9 115.26(15) . .
C1 C2 C9 125.64(15) . .
C8 C3 C1 123.44(17) . .
C8 C3 H3 118.3 . .
C1 C3 H3 118.3 . .
C60 C4 C8 120.46(17) . .
C60 C4 Cl1 119.36(15) . .
C8 C4 Cl1 120.18(14) . .
C24 C5 C11 121.71(18) . .
C24 C5 H5 119.1 . .
C11 C5 H5 119.1 . .
O6 C6 N4 123.74(15) . .
O6 C6 C11 118.33(14) . .
N4 C6 C11 117.90(15) . .
O7 C7 N3 124.80(16) . .
O7 C7 C13 117.47(15) . .
N3 C7 C13 117.70(15) . .
C3 C8 C4 118.78(17) . .
C3 C8 H8 120.6 . .
C4 C8 H8 120.6 . .
O10 C9 N5 123.61(15) . .
O10 C9 C2 117.53(15) . .
N5 C9 C2 118.80(15) . .
C19 C10 C12 123.68(18) . .
C19 C10 H10 118.2 . .
C12 C10 H10 118.2 . .
C5 C11 C12 119.04(16) . .
C5 C11 C6 115.61(15) . .
C12 C11 C6 125.33(15) . .
O11 C12 C10 117.88(16) . .
O11 C12 C11 125.90(16) . .
C10 C12 C11 116.21(16) . .
C7 C13 C29 112.09(17) . .
C7 C13 H13A 109.2 . .
C29 C13 H13A 109.2 . .
C7 C13 H13B 109.2 . .
C29 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
O9 C14 N1 124.19(16) . .
O9 C14 C15 117.57(16) . .
N1 C14 C15 118.22(16) . .
C14 C15 C34 112.8(2) . .
C14 C15 H15A 109.0 . .
C34 C15 H15A 109.0 . .
C14 C15 H15B 109.0 . .
C34 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N6 C16 C27 123.4(2) . .
N6 C16 H16 118.3 . .
C27 C16 H16 118.3 . .
C28 C17 C18 118.6(2) . .
C28 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N2 C18 C17 123.88(19) . .
N2 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
C10 C19 C24 118.59(18) . .
C10 C19 H19 120.7 . .
C24 C19 H19 120.7 . .
C30 C20 C26 118.1(2) . .
C30 C20 H20 120.9 . .
C26 C20 H20 120.9 . .
N2 C21 C22 123.1(2) . .
N2 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C28 C22 C21 119.1(2) . .
C28 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
N7 C23 C25 122.8(2) . .
N7 C23 H23 118.6 . .
C25 C23 H23 118.6 . .
C5 C24 C19 120.75(18) . .
C5 C24 Cl2 119.90(16) . .
C19 C24 Cl2 119.34(16) . .
C30 C25 C23 119.0(2) . .
C30 C25 H25 120.5 . .
C23 C25 H25 120.5 . .
N7 C26 C20 124.1(2) . .
N7 C26 H26 117.9 . .
C20 C26 H26 117.9 . .
C16 C27 C32 119.2(2) . .
C16 C27 H27 120.4 . .
C32 C27 H27 120.4 . .
C17 C28 C22 118.4(2) . .
C17 C28 H28 120.8 . .
C22 C28 H28 120.8 . .
C13 C29 H29A 109.5 . .
C13 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C13 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 C20 119.1(2) . .
C25 C30 H30 120.4 . .
C20 C30 H30 120.4 . .
N6 C31 C33 123.2(2) . .
N6 C31 H31 118.4 . .
C33 C31 H31 118.4 . .
C33 C32 C27 118.4(2) . .
C33 C32 H32 120.8 . .
C27 C32 H32 120.8 . .
C32 C33 C31 119.3(2) . .
C32 C33 H33 120.4 . .
C31 C33 H33 120.4 . .
C15 C34 H34A 109.5 . .
C15 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C15 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N13 C35 C53 122.9(3) . .
N13 C35 H35 118.5 . .
C53 C35 H35 118.5 . .
N12 C36 C52 122.5(3) . .
N12 C36 H36 118.7 . .
C52 C36 H36 118.7 . .
N10 C37 C49 123.7(2) . .
N10 C37 H37 118.1 . .
C49 C37 H37 118.1 . .
N8 C38 C45 124.0(2) . .
N8 C38 H38 118.0 . .
C45 C38 H38 118.0 . .
C40 C39 C46 119.5(2) . .
C40 C39 H39 120.2 . .
C46 C39 H39 120.2 . .
C49 C40 C39 118.7(2) . .
C49 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
N12 C41 C47 123.7(2) . .
N12 C41 H41 118.1 . .
C47 C41 H41 118.1 . .
N9 C42 C56 121.8(3) . .
N9 C42 H42 119.1 . .
C56 C42 H42 119.1 . .
N9 C43 C55 123.4(3) . .
N9 C43 H43 118.3 . .
C55 C43 H43 118.3 . .
C45 C44 C59 118.9(2) . .
C45 C44 H44 120.5 . .
C59 C44 H44 120.5 . .
C44 C45 C38 118.4(3) . .
C44 C45 H45 120.8 . .
C38 C45 H45 120.8 . .
N10 C46 C39 122.1(2) . .
N10 C46 H46 119.0 . .
C39 C46 H46 119.0 . .
C57 C47 C41 118.6(3) . .
C57 C47 H47 120.7 . .
C41 C47 H47 120.7 . .
C55 C48 C56 118.8(3) . .
C55 C48 H48 120.6 . .
C56 C48 H48 120.6 . .
C40 C49 C37 119.0(3) . .
C40 C49 H49 120.5 . .
C37 C49 H49 120.5 . .
C54 C50 C51 119.0(3) . .
C54 C50 H50 120.5 . .
C51 C50 H50 120.5 . .
N13 C51 C50 122.9(3) . .
N13 C51 H51 118.5 . .
C50 C51 H51 118.5 . .
C57 C52 C36 118.5(3) . .
C57 C52 H52 120.8 . .
C36 C52 H52 120.8 . .
C54 C53 C35 118.8(3) . .
C54 C53 H53 120.6 . .
C35 C53 H53 120.6 . .
C50 C54 C53 119.0(3) . .
C50 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C48 C55 C43 119.2(3) . .
C48 C55 H55 120.4 . .
C43 C55 H55 120.4 . .
C48 C56 C42 119.5(3) . .
C48 C56 H56 120.3 . .
C42 C56 H56 120.3 . .
C47 C57 C52 119.5(3) . .
C47 C57 H57 120.3 . .
C52 C57 H57 120.3 . .
N8 C58 C59 122.8(3) . .
N8 C58 H58 118.6 . .
C59 C58 H58 118.6 . .
C44 C59 C58 118.4(3) . .
C44 C59 H59 120.8 . .
C58 C59 H59 120.8 . .
C4 C60 C2 121.93(17) . .
C4 C60 H60 119.0 . .
C2 C60 H60 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O10 2.0228(13) .
Ni1 O6 2.0504(13) .
Ni1 N1 2.0764(15) .
Ni1 N3 2.0993(15) .
Ni1 N6 2.1471(16) .
Ni1 N12 2.1734(17) .
Ni2 N5 1.9760(15) .
Ni2 O8 2.0119(14) .
Ni2 O7 2.0594(14) .
Ni2 N9 2.1070(17) .
Ni2 N2 2.1738(17) .
Ni2 N10 2.2027(17) .
Ni3 N4 1.9817(15) .
Ni3 O11 1.9919(14) .
Ni3 O9 2.0499(13) .
Ni3 N8 2.1030(17) .
Ni3 N13 2.1736(18) .
Ni3 N7 2.1992(17) .
Cl1 C4 1.760(2) .
Cl2 C24 1.756(2) .
N1 C14 1.323(2) .
N1 N4 1.417(2) .
N2 C21 1.327(3) .
N2 C18 1.333(2) .
N3 C7 1.318(2) .
N3 N5 1.420(2) .
N4 C6 1.313(2) .
N5 C9 1.316(2) .
N6 C31 1.329(3) .
N6 C16 1.340(3) .
N7 C26 1.336(3) .
N7 C23 1.337(3) .
N8 C38 1.324(3) .
N8 C58 1.326(3) .
N9 C42 1.325(3) .
N9 C43 1.332(3) .
N10 C46 1.330(3) .
N10 C37 1.340(3) .
N12 C36 1.324(3) .
N12 C41 1.333(3) .
N13 C35 1.321(3) .
N13 C51 1.338(3) .
O6 C6 1.289(2) .
O7 C7 1.288(2) .
O8 C1 1.307(2) .
O9 C14 1.290(2) .
O10 C9 1.283(2) .
O11 C12 1.303(2) .
C1 C3 1.423(2) .
C1 C2 1.435(2) .
C2 C60 1.402(2) .
C2 C9 1.492(2) .
C3 C8 1.375(3) .
C3 H3 0.9300 .
C4 C60 1.374(3) .
C4 C8 1.389(3) .
C5 C24 1.375(3) .
C5 C11 1.400(2) .
C5 H5 0.9300 .
C6 C11 1.495(2) .
C7 C13 1.507(3) .
C8 H8 0.9300 .
C10 C19 1.374(3) .
C10 C12 1.418(3) .
C10 H10 0.9300 .
C11 C12 1.440(2) .
C13 C29 1.515(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.509(3) .
C15 C34 1.521(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C27 1.369(3) .
C16 H16 0.9300 .
C17 C28 1.369(3) .
C17 C18 1.375(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.386(3) .
C19 H19 0.9300 .
C20 C30 1.372(4) .
C20 C26 1.378(3) .
C20 H20 0.9300 .
C21 C22 1.379(3) .
C21 H21 0.9300 .
C22 C28 1.375(3) .
C22 H22 0.9300 .
C23 C25 1.386(3) .
C23 H23 0.9300 .
C25 C30 1.371(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.369(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30 0.9300 .
C31 C33 1.380(3) .
C31 H31 0.9300 .
C32 C33 1.362(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C53 1.387(4) .
C35 H35 0.9300 .
C36 C52 1.396(4) .
C36 H36 0.9300 .
C37 C49 1.373(3) .
C37 H37 0.9300 .
C38 C45 1.368(3) .
C38 H38 0.9300 .
C39 C40 1.367(4) .
C39 C46 1.397(4) .
C39 H39 0.9300 .
C40 C49 1.359(4) .
C40 H40 0.9300 .
C41 C47 1.372(3) .
C41 H41 0.9300 .
C42 C56 1.387(4) .
C42 H42 0.9300 .
C43 C55 1.366(3) .
C43 H43 0.9300 .
C44 C45 1.364(4) .
C44 C59 1.378(5) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C57 1.354(5) .
C47 H47 0.9300 .
C48 C55 1.345(5) .
C48 C56 1.362(5) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C54 1.357(5) .
C50 C51 1.379(4) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C57 1.367(5) .
C52 H52 0.9300 .
C53 C54 1.367(5) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 C59 1.384(4) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 H60 0.9300 .
