#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305177.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_4305177
loop_
_publ_author_name
'Yurii S. Moroz'
'Kinga Kulon'
'Matti Haukka'
'Elżbieta Gumienna-Kontecka'
'Henryk Kozłowski'
'Franc Meyer'
'Igor O. Fritsky'
_publ_contact_author             'Igor O.Fritsky'
_publ_contact_author_email       ifritsky@univ.kiev.ua
_publ_section_title
;
Synthesis and Structure of [2 x 2] Molecular Grid Copper(II) and
Nickel(II) Complexes with a New Polydentate Oxime-Containing Schiff Base
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5656
_journal_page_last               5665
_journal_paper_doi               10.1021/ic702375h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C44 H66 N16 Ni4 O23'
_chemical_formula_weight         1421.97
_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                 108.2520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6193(2)
_cell_length_b                   34.4991(6)
_cell_length_c                   15.8408(3)
_cell_measurement_temperature    120(2)
_cell_volume                     6030.40(19)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7254
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+33.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                6395
_reflns_number_total             10616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702375h-file002.cif
_cod_data_source_block           1
_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_database_code               4305177
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 0.89434(8) 0.07405(3) 0.76092(6) 0.0260(2) Uani 1 1 d . A .
Ni2 Ni 0.89211(8) 0.18462(3) 0.81755(6) 0.0267(2) Uani 1 1 d . . .
Ni3 Ni 0.84595(9) 0.20486(3) 0.56288(7) 0.0328(3) Uani 1 1 d . A .
Ni4 Ni 0.82911(8) 0.09481(3) 0.50462(6) 0.0269(2) Uani 1 1 d . . .
O1 O 0.9277(4) 0.08973(13) 0.6415(3) 0.0248(11) Uani 1 1 d . A .
O2 O 1.0409(4) 0.12277(14) 0.4398(3) 0.0354(13) Uani 1 1 d . . .
H2O H 0.9893 0.1383 0.4069 0.053 Uiso 1 1 d R A .
O3 O 0.8243(4) 0.12976(13) 0.7741(3) 0.0276(11) Uani 1 1 d . A .
O4 O 0.6507(3) 0.22717(8) 0.7871(2) 0.0429(14) Uani 1 1 d . . .
H4O H 0.5753 0.2245 0.7603 0.064 Uiso 1 1 d R A .
O5 O 0.9359(3) 0.19260(8) 0.6990(2) 0.0321(12) Uani 1 1 d R A .
O6 O 1.1337(3) 0.15779(8) 0.9387(2) 0.0400(13) Uani 1 1 d R . .
H6O H 1.0883 0.1586 0.9715 0.060 Uiso 1 1 d R . .
O7 O 0.7731(4) 0.14853(14) 0.5346(3) 0.0297(12) Uani 1 1 d . A .
O8 O 0.6030(4) 0.04708(15) 0.4991(4) 0.0391(13) Uani 1 1 d . . .
H8O H 0.6202 0.0353 0.4575 0.059 Uiso 1 1 d R A .
O10 O 0.9588(5) 0.23966(14) 0.8560(4) 0.0401(14) Uani 1 1 d . A .
O11 O 0.8034(5) 0.28058(15) 0.8320(4) 0.0439(14) Uani 1 1 d . A .
O12 O 0.8873(4) 0.04099(15) 0.4833(4) 0.0414(14) Uani 1 1 d . A .
O13 O 0.7324(6) 0.00095(18) 0.4433(6) 0.078(2) Uani 1 1 d . A .
O14 O 0.7303(4) 0.10371(16) 0.3714(3) 0.0392(13) Uani 1 1 d . A .
O15 O 0.8610(5) 0.12158(17) 0.3012(4) 0.0503(15) Uani 1 1 d . A .
O20 O 0.4690(5) 0.09419(17) 0.2932(4) 0.0532(16) Uani 1 1 d . . .
O21 O 0.4625(7) 0.0694(2) 0.1283(5) 0.087(2) Uani 1 1 d . . .
O22 O 0.2752(5) 0.13889(15) 0.3226(4) 0.0494(15) Uani 1 1 d . . .
H22W H 0.2586 0.1596 0.3083 0.074 Uiso 1 1 d R . .
O24 O 0.0330(5) 0.13237(19) 0.2112(4) 0.0604(18) Uani 1 1 d . . .
N1 N 0.9442(6) 0.06227(17) 0.8988(4) 0.0348(15) Uani 1 1 d . . .
N2 N 1.0725(5) 0.07924(16) 0.7977(4) 0.0295(14) Uani 1 1 d . . .
N3 N 1.1278(5) 0.08814(17) 0.7345(4) 0.0319(15) Uani 1 1 d . A .
N4 N 1.0017(5) 0.11127(16) 0.5103(4) 0.0252(14) Uani 1 1 d . A .
N5 N 0.8806(5) 0.01686(16) 0.7192(4) 0.0299(14) Uani 1 1 d . . .
N6 N 0.7166(5) 0.06520(17) 0.7284(4) 0.0297(14) Uani 1 1 d . . .
N7 N 0.6422(5) 0.09574(17) 0.7357(4) 0.0301(14) Uani 1 1 d . A .
N8 N 0.7097(5) 0.19326(16) 0.7802(4) 0.0279(14) Uani 1 1 d . A .
N9 N 0.8363(6) 0.21372(18) 0.4301(4) 0.0396(17) Uani 1 1 d . . .
N10 N 1.0190(5) 0.20100(17) 0.5687(4) 0.0322(15) Uani 1 1 d . . .
N11 N 1.1059(5) 0.19355(18) 0.6510(4) 0.0363(16) Uani 1 1 d . A .
N12 N 1.0680(5) 0.16976(18) 0.8532(4) 0.0341(15) Uani 1 1 d . A .
N13 N 0.8391(6) 0.26409(18) 0.5871(4) 0.0397(17) Uani 1 1 d . . .
N14 N 0.6768(5) 0.21048(17) 0.5662(4) 0.0311(15) Uani 1 1 d . . .
N15 N 0.6029(5) 0.17853(18) 0.5524(4) 0.0344(15) Uani 1 1 d . A .
N16 N 0.6609(5) 0.08226(17) 0.5131(4) 0.0301(15) Uani 1 1 d . A .
C1 C 0.8722(8) 0.0546(2) 0.9477(6) 0.043(2) Uani 1 1 d . A .
H1 H 0.7870 0.0536 0.9198 0.051 Uiso 1 1 calc R . .
C2 C 0.9202(10) 0.0480(3) 1.0401(6) 0.058(3) Uani 1 1 d . . .
H2 H 0.8677 0.0426 1.0741 0.070 Uiso 1 1 calc R A .
C3 C 1.0437(9) 0.0494(3) 1.0802(6) 0.059(3) Uani 1 1 d . A .
H3 H 1.0782 0.0449 1.1422 0.071 Uiso 1 1 calc R . .
C4 C 1.1157(8) 0.0574(2) 1.0282(6) 0.047(2) Uani 1 1 d . . .
H4 H 1.2012 0.0585 1.0546 0.056 Uiso 1 1 calc R A .
C5 C 1.0660(7) 0.0637(2) 0.9392(5) 0.0361(19) Uani 1 1 d . A .
C6 C 1.1365(7) 0.0722(2) 0.8786(5) 0.0363(19) Uani 1 1 d . A .
C7 C 1.2737(7) 0.0736(3) 0.9137(6) 0.061(3) Uani 1 1 d . . .
H7A H 1.3058 0.0796 0.8649 0.091 Uiso 1 1 calc R A .
H7B H 1.3048 0.0484 0.9394 0.091 Uiso 1 1 calc R . .
H7C H 1.2992 0.0937 0.9595 0.091 Uiso 1 1 calc R . .
C8 C 1.0430(6) 0.09303(19) 0.6581(5) 0.0242(16) Uani 1 1 d . . .
C9 C 1.0882(6) 0.1047(2) 0.5823(5) 0.0302(18) Uani 1 1 d . A .
C10 C 1.2185(7) 0.1074(3) 0.5925(6) 0.043(2) Uani 1 1 d . . .
H10A H 1.2484 0.0819 0.5816 0.065 Uiso 1 1 calc R A .
H10B H 1.2628 0.1159 0.6530 0.065 Uiso 1 1 calc R . .
H10C H 1.2308 0.1262 0.5497 0.065 Uiso 1 1 calc R . .
C11 C 0.9655(7) -0.0052(2) 0.7060(5) 0.0348(19) Uani 1 1 d . A .
H11 H 1.0462 0.0044 0.7237 0.042 Uiso 1 1 calc R . .
C12 C 0.9445(8) -0.0416(2) 0.6679(5) 0.041(2) Uani 1 1 d . . .
H12 H 1.0078 -0.0562 0.6573 0.049 Uiso 1 1 calc R A .
C13 C 0.8284(8) -0.0558(2) 0.6458(6) 0.046(2) Uani 1 1 d . A .
H13 H 0.8110 -0.0811 0.6217 0.055 Uiso 1 1 calc R . .
C14 C 0.7373(8) -0.0333(2) 0.6584(6) 0.043(2) Uani 1 1 d . . .
H14 H 0.6565 -0.0427 0.6423 0.051 Uiso 1 1 calc R A .
C15 C 0.7659(7) 0.0034(2) 0.6954(5) 0.0315(18) Uani 1 1 d . A .
C16 C 0.6748(6) 0.0310(2) 0.7051(5) 0.0310(18) Uani 1 1 d . A .
C17 C 0.5439(7) 0.0194(2) 0.6855(6) 0.046(2) Uani 1 1 d . . .
H17A H 0.5010 0.0393 0.7080 0.069 Uiso 1 1 calc R A .
H17B H 0.5394 -0.0054 0.7145 0.069 Uiso 1 1 calc R . .
H17C H 0.5061 0.0167 0.6211 0.069 Uiso 1 1 calc R . .
C18 C 0.7074(6) 0.1275(2) 0.7572(5) 0.0261(16) Uani 1 1 d . . .
C19 C 0.6418(6) 0.1634(2) 0.7612(5) 0.0281(17) Uani 1 1 d . A .
C20 C 0.5078(6) 0.1639(2) 0.7473(6) 0.044(2) Uani 1 1 d . . .
H20A H 0.4923 0.1767 0.7979 0.065 Uiso 1 1 calc R A .
H20B H 0.4773 0.1372 0.7425 0.065 Uiso 1 1 calc R . .
H20C H 0.4664 0.1780 0.6926 0.065 Uiso 1 1 calc R . .
C21 C 0.7368(8) 0.2187(2) 0.3608(6) 0.045(2) Uani 1 1 d . A .
H21 H 0.6605 0.2202 0.3708 0.054 Uiso 1 1 calc R . .
C22 C 0.7413(9) 0.2216(3) 0.2754(7) 0.061(3) Uani 1 1 d . . .
H22 H 0.6692 0.2254 0.2271 0.074 Uiso 1 1 calc R A .
C23 C 0.8534(10) 0.2189(3) 0.2610(6) 0.060(3) Uani 1 1 d . A .
H23 H 0.8586 0.2200 0.2024 0.072 Uiso 1 1 calc R . .
C24 C 0.9567(9) 0.2145(2) 0.3330(6) 0.047(2) Uani 1 1 d . . .
H24 H 1.0342 0.2131 0.3248 0.057 Uiso 1 1 calc R A .
C25 C 0.9456(7) 0.2122(2) 0.4178(5) 0.0348(19) Uani 1 1 d . A .
C26 C 1.0502(7) 0.2069(2) 0.4996(6) 0.038(2) Uani 1 1 d . A .
C27 C 1.1793(7) 0.2081(3) 0.4984(6) 0.052(2) Uani 1 1 d . . .
H27A H 1.2346 0.2053 0.5591 0.078 Uiso 1 1 calc R A .
H27B H 1.1944 0.2330 0.4738 0.078 Uiso 1 1 calc R . .
H27C H 1.1930 0.1869 0.4615 0.078 Uiso 1 1 calc R . .
C28 C 1.0513(7) 0.1888(2) 0.7101(5) 0.0332(18) Uani 1 1 d . . .
C29 C 1.1295(6) 0.1775(2) 0.8008(5) 0.0327(18) Uani 1 1 d . A .
C30 C 1.2630(6) 0.1741(3) 0.8238(6) 0.050(2) Uani 1 1 d . . .
H30A H 1.2997 0.1754 0.8885 0.074 Uiso 1 1 calc R A .
H30B H 1.2939 0.1955 0.7962 0.074 Uiso 1 1 calc R . .
H30C H 1.2835 0.1493 0.8019 0.074 Uiso 1 1 calc R . .
C31 C 0.9267(8) 0.2902(2) 0.5984(6) 0.048(2) Uani 1 1 d . A .
H31 H 1.0021 0.2824 0.5922 0.058 Uiso 1 1 calc R . .
C32 C 0.9110(10) 0.3289(3) 0.6191(6) 0.058(3) Uani 1 1 d . . .
H32 H 0.9721 0.3476 0.6222 0.070 Uiso 1 1 calc R A .
C33 C 0.8064(10) 0.3390(2) 0.6346(6) 0.057(3) Uani 1 1 d . A .
H33 H 0.7961 0.3647 0.6525 0.069 Uiso 1 1 calc R . .
C34 C 0.7166(9) 0.3126(2) 0.6246(5) 0.049(2) Uani 1 1 d . . .
H34 H 0.6434 0.3198 0.6351 0.059 Uiso 1 1 calc R A .
C35 C 0.7321(8) 0.2747(2) 0.5991(5) 0.0366(19) Uani 1 1 d . A .
C36 C 0.6410(7) 0.2440(2) 0.5824(5) 0.0354(19) Uani 1 1 d . A .
C37 C 0.5144(7) 0.2521(2) 0.5866(6) 0.047(2) Uani 1 1 d . . .
H37A H 0.4700 0.2276 0.5820 0.070 Uiso 1 1 calc R A .
H37B H 0.4715 0.2691 0.5372 0.070 Uiso 1 1 calc R . .
H37C H 0.5200 0.2647 0.6431 0.070 Uiso 1 1 calc R . .
C38 C 0.6632(6) 0.1479(2) 0.5385(5) 0.0287(17) Uani 1 1 d . . .
C39 C 0.5966(6) 0.1108(2) 0.5250(5) 0.0293(17) Uani 1 1 d . A .
C40 C 0.4680(6) 0.1075(2) 0.5227(6) 0.041(2) Uani 1 1 d . . .
H40A H 0.4147 0.1128 0.4623 0.062 Uiso 1 1 calc R A .
H40B H 0.4518 0.1263 0.5640 0.062 Uiso 1 1 calc R . .
H40C H 0.4527 0.0812 0.5401 0.062 Uiso 1 1 calc R . .
C41 C 0.9121(8) 0.2718(2) 0.8550(5) 0.038(2) Uani 1 1 d . . .
H41 H 0.9671 0.2927 0.8746 0.045 Uiso 1 1 calc R A .
C42 C 0.8399(7) 0.0095(2) 0.4597(5) 0.039(2) Uani 1 1 d . . .
H42 H 0.8922 -0.0107 0.4532 0.047 Uiso 1 1 calc R A .
C43 C 0.7595(7) 0.1130(2) 0.3073(6) 0.042(2) Uani 1 1 d . . .
H43 H 0.6949 0.1139 0.2528 0.050 Uiso 1 1 calc R A .
C44A C 0.831(2) 0.1613(7) 0.9803(19) 0.033(5) Uani 0.612(16) 1 d P A 1
H44D H 0.7494 0.1640 0.9433 0.040 Uiso 0.612(16) 1 calc PR A 1
O16A O 0.9128(13) 0.1696(5) 0.9457(14) 0.033(4) Uani 0.612(16) 1 d P A 1
O17A O 0.8465(10) 0.1498(3) 1.0580(7) 0.054(4) Uani 0.612(16) 1 d P A 1
C44B C 0.889(4) 0.1563(11) 1.003(3) 0.047(13) Uani 0.388(16) 1 d P A 2
H44E H 0.8347 0.1516 1.0359 0.056 Uiso 0.388(16) 1 calc PR A 2
O16B O 0.9897(15) 0.1401(5) 1.0289(10) 0.054(6) Uani 0.388(16) 1 d P A 2
O17B O 0.853(3) 0.1778(9) 0.939(2) 0.050(7) Uani 0.388(16) 1 d P A 2
O25 O 0.5392(17) -0.0006(4) 0.1048(10) 0.083(7) Uani 0.487(18) 1 d P B 3
O25B O 0.4040(16) -0.0057(4) 0.0563(11) 0.092(7) Uani 0.513(18) 1 d P B 4
O18 O 0.5572(9) 0.0761(3) 0.8885(7) 0.063(3) Uani 0.60 1 d P C 5
O19 O 0.2864(11) 0.0232(4) 0.7437(8) 0.045(4) Uani 0.40 1 d P D 6
O23 O 0.6170(10) 0.1141(3) 0.0518(8) 0.142(4) 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'
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
N2 Ni1 N6 175.9(2) . . ?
N2 Ni1 N5 98.6(2) . . ?
N6 Ni1 N5 78.5(2) . . ?
N2 Ni1 N1 77.9(3) . . ?
N6 Ni1 N1 99.4(2) . . ?
N5 Ni1 N1 96.6(2) . . ?
N2 Ni1 O1 76.8(2) . . ?
N6 Ni1 O1 105.9(2) . . ?
N5 Ni1 O1 88.6(2) . . ?
N1 Ni1 O1 154.7(2) . . ?
N2 Ni1 O3 106.7(2) . . ?
N6 Ni1 O3 76.4(2) . . ?
N5 Ni1 O3 154.2(2) . . ?
N1 Ni1 O3 93.6(2) . . ?
O1 Ni1 O3 92.28(18) . . ?
N2 Ni1 Ni2 85.75(16) . . ?
N6 Ni1 Ni2 97.34(17) . . ?
N5 Ni1 Ni2 174.04(17) . . ?
N1 Ni1 Ni2 88.29(16) . . ?
O1 Ni1 Ni2 88.41(12) . . ?
O3 Ni1 Ni2 21.00(12) . . ?
N2 Ni1 Ni4 97.61(18) . . ?
N6 Ni1 Ni4 84.98(17) . . ?
N5 Ni1 Ni4 82.78(16) . . ?
N1 Ni1 Ni4 175.33(18) . . ?
O1 Ni1 Ni4 20.96(12) . . ?
O3 Ni1 Ni4 88.90(13) . . ?
Ni2 Ni1 Ni4 92.63(3) . . ?
N12 Ni2 O16A 82.1(4) . . ?
N12 Ni2 N8 173.6(2) . . ?
O16A Ni2 N8 96.5(4) . . ?
N12 Ni2 O10 84.1(2) . . ?
O16A Ni2 O10 91.3(5) . . ?
N8 Ni2 O10 102.2(2) . . ?
N12 Ni2 O3 96.2(2) . . ?
O16A Ni2 O3 90.7(5) . . ?
N8 Ni2 O3 77.6(2) . . ?
O10 Ni2 O3 177.9(2) . . ?
N12 Ni2 O5 77.0(2) . . ?
O16A Ni2 O5 159.1(4) . . ?
N8 Ni2 O5 103.98(19) . . ?
O10 Ni2 O5 88.28(18) . . ?
O3 Ni2 O5 89.78(15) . . ?
N12 Ni2 O17B 101.7(8) . . ?
O16A Ni2 O17B 19.9(6) . . ?
N8 Ni2 O17B 77.4(8) . . ?
O10 Ni2 O17B 90.1(8) . . ?
O3 Ni2 O17B 91.9(8) . . ?
O5 Ni2 O17B 178.0(9) . . ?
N12 Ni2 Ni1 74.75(17) . . ?
O16A Ni2 Ni1 88.5(4) . . ?
N8 Ni2 Ni1 99.02(16) . . ?
O10 Ni2 Ni1 158.67(15) . . ?
O3 Ni2 Ni1 21.42(13) . . ?
O5 Ni2 Ni1 84.42(8) . . ?
O17B Ni2 Ni1 96.8(8) . . ?
N12 Ni2 Ni3 97.60(19) . . ?
O16A Ni2 Ni3 175.3(4) . . ?
N8 Ni2 Ni3 83.21(17) . . ?
O10 Ni2 Ni3 93.27(16) . . ?
O3 Ni2 Ni3 84.66(13) . . ?
O5 Ni2 Ni3 20.78(8) . . ?
O17B Ni2 Ni3 160.6(8) . . ?
Ni1 Ni2 Ni3 86.96(3) . . ?
N10 Ni3 N14 175.7(3) . . ?
N10 Ni3 N13 98.8(3) . . ?
N14 Ni3 N13 78.8(3) . . ?
N10 Ni3 N9 78.0(3) . . ?
N14 Ni3 N9 105.7(3) . . ?
N13 Ni3 N9 92.8(2) . . ?
N10 Ni3 O7 106.3(2) . . ?
N14 Ni3 O7 76.2(2) . . ?
N13 Ni3 O7 154.9(2) . . ?
N9 Ni3 O7 91.7(2) . . ?
N10 Ni3 O5 76.7(2) . . ?
N14 Ni3 O5 99.69(19) . . ?
N13 Ni3 O5 92.5(2) . . ?
N9 Ni3 O5 154.6(2) . . ?
O7 Ni3 O5 93.97(15) . . ?
N10 Ni3 Ni4 85.45(17) . . ?
N14 Ni3 Ni4 97.15(17) . . ?
N13 Ni3 Ni4 174.97(19) . . ?
N9 Ni3 Ni4 85.49(17) . . ?
O7 Ni3 Ni4 20.93(12) . . ?
O5 Ni3 Ni4 91.07(8) . . ?
N10 Ni3 Ni2 97.38(19) . . ?
N14 Ni3 Ni2 79.04(17) . . ?
N13 Ni3 Ni2 89.22(18) . . ?
N9 Ni3 Ni2 175.16(19) . . ?
O7 Ni3 Ni2 88.34(13) . . ?
O5 Ni3 Ni2 20.66(8) . . ?
Ni4 Ni3 Ni2 92.88(3) . . ?
O12 Ni4 N16 101.0(2) . . ?
O12 Ni4 N4 83.7(2) . . ?
N16 Ni4 N4 173.0(2) . . ?
O12 Ni4 O7 176.4(2) . . ?
N16 Ni4 O7 78.4(2) . . ?
N4 Ni4 O7 96.6(2) . . ?
O12 Ni4 O14 94.1(2) . . ?
N16 Ni4 O14 82.2(2) . . ?
N4 Ni4 O14 102.9(2) . . ?
O7 Ni4 O14 89.3(2) . . ?
O12 Ni4 O1 89.6(2) . . ?
N16 Ni4 O1 97.9(2) . . ?
N4 Ni4 O1 76.8(2) . . ?
O7 Ni4 O1 86.98(18) . . ?
O14 Ni4 O1 176.2(2) . . ?
O12 Ni4 Ni3 158.62(14) . . ?
N16 Ni4 Ni3 99.71(17) . . ?
N4 Ni4 Ni3 75.23(16) . . ?
O7 Ni4 Ni3 21.39(12) . . ?
O14 Ni4 Ni3 93.85(15) . . ?
O1 Ni4 Ni3 82.38(12) . . ?
O12 Ni4 Ni1 92.19(17) . . ?
N16 Ni4 Ni1 76.94(16) . . ?
N4 Ni4 Ni1 97.73(17) . . ?
O7 Ni4 Ni1 84.22(14) . . ?
O14 Ni4 Ni1 158.96(15) . . ?
O1 Ni4 Ni1 20.96(12) . . ?
Ni3 Ni4 Ni1 87.37(3) . . ?
C8 O1 Ni1 108.1(4) . . ?
C8 O1 Ni4 113.4(4) . . ?
Ni1 O1 Ni4 138.1(2) . . ?
N4 O2 H2O 109.0 . . ?
C18 O3 Ni2 112.7(4) . . ?
C18 O3 Ni1 109.4(4) . . ?
Ni2 O3 Ni1 137.6(2) . . ?
N8 O4 H4O 109.2 . . ?
C28 O5 Ni2 113.0(4) . . ?
C28 O5 Ni3 108.4(4) . . ?
Ni2 O5 Ni3 138.56(14) . . ?
N12 O6 H6O 109.2 . . ?
C38 O7 Ni4 112.5(4) . . ?
C38 O7 Ni3 109.9(4) . . ?
Ni4 O7 Ni3 137.7(2) . . ?
N16 O8 H8O 109.0 . . ?
C41 O10 Ni2 134.3(5) . . ?
C42 O12 Ni4 136.0(5) . . ?
C43 O14 Ni4 132.7(5) . . ?
C1 N1 C5 118.9(7) . . ?
C1 N1 Ni1 128.3(6) . . ?
C5 N1 Ni1 112.8(5) . . ?
C6 N2 N3 120.5(6) . . ?
C6 N2 Ni1 120.1(5) . . ?
N3 N2 Ni1 119.2(4) . . ?
C8 N3 N2 108.2(5) . . ?
C9 N4 O2 113.7(6) . . ?
C9 N4 Ni4 118.1(5) . . ?
O2 N4 Ni4 127.1(4) . . ?
C11 N5 C15 118.7(6) . . ?
C11 N5 Ni1 128.1(5) . . ?
C15 N5 Ni1 112.8(5) . . ?
C16 N6 N7 122.1(6) . . ?
C16 N6 Ni1 118.9(5) . . ?
N7 N6 Ni1 118.9(4) . . ?
C18 N7 N6 109.3(5) . . ?
C19 N8 O4 114.7(5) . . ?
C19 N8 Ni2 117.5(5) . . ?
O4 N8 Ni2 126.9(4) . . ?
C21 N9 C25 120.0(7) . . ?
C21 N9 Ni3 127.3(6) . . ?
C25 N9 Ni3 112.6(5) . . ?
C26 N10 N11 120.9(6) . . ?
C26 N10 Ni3 120.4(6) . . ?
N11 N10 Ni3 118.6(4) . . ?
C28 N11 N10 108.8(6) . . ?
C29 N12 O6 116.4(6) . . ?
C29 N12 Ni2 119.4(5) . . ?
O6 N12 Ni2 123.2(4) . . ?
C31 N13 C35 119.5(7) . . ?
C31 N13 Ni3 128.1(6) . . ?
C35 N13 Ni3 112.2(5) . . ?
C36 N14 N15 122.1(6) . . ?
C36 N14 Ni3 118.5(5) . . ?
N15 N14 Ni3 119.4(4) . . ?
C38 N15 N14 109.3(6) . . ?
C39 N16 O8 115.1(6) . . ?
C39 N16 Ni4 117.3(5) . . ?
O8 N16 Ni4 127.3(4) . . ?
N1 C1 C2 121.3(8) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.3(9) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 121.5(8) . . ?
N1 C5 C6 114.2(7) . . ?
C4 C5 C6 124.3(8) . . ?
N2 C6 C5 114.8(7) . . ?
N2 C6 C7 125.0(7) . . ?
C5 C6 C7 120.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 127.6(6) . . ?
O1 C8 C9 117.4(6) . . ?
N3 C8 C9 114.9(6) . . ?
N4 C9 C10 125.3(7) . . ?
N4 C9 C8 112.6(6) . . ?
C10 C9 C8 122.1(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 123.9(7) . . ?
N5 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C13 C12 C11 117.4(8) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 120.1(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N5 C15 C14 121.0(7) . . ?
N5 C15 C16 115.4(6) . . ?
C14 C15 C16 123.4(7) . . ?
N6 C16 C15 113.9(6) . . ?
N6 C16 C17 124.7(7) . . ?
C15 C16 C17 121.3(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N7 125.7(6) . . ?
O3 C18 C19 117.6(6) . . ?
N7 C18 C19 116.7(6) . . ?
N8 C19 C18 113.6(6) . . ?
N8 C19 C20 124.1(7) . . ?
C18 C19 C20 122.2(6) . . ?
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 . . ?
N9 C21 C22 122.0(8) . . ?
N9 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 118.8(9) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 118.9(8) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N9 C25 C24 121.1(8) . . ?
N9 C25 C26 115.5(7) . . ?
C24 C25 C26 123.4(7) . . ?
N10 C26 C25 113.2(7) . . ?
N10 C26 C27 124.7(8) . . ?
C25 C26 C27 122.1(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 C28 O5 127.3(7) . . ?
N11 C28 C29 116.2(7) . . ?
O5 C28 C29 116.5(6) . . ?
N12 C29 C30 125.3(7) . . ?
N12 C29 C28 112.5(6) . . ?
C30 C29 C28 122.1(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C31 C32 121.8(9) . . ?
N13 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 120.3(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.9(9) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N13 C35 C34 119.9(8) . . ?
N13 C35 C36 114.7(6) . . ?
C34 C35 C36 125.4(8) . . ?
N14 C36 C35 115.4(7) . . ?
N14 C36 C37 123.6(7) . . ?
C35 C36 C37 121.0(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 N15 125.2(7) . . ?
O7 C38 C39 119.0(6) . . ?
N15 C38 C39 115.8(6) . . ?
N16 C39 C38 112.6(6) . . ?
N16 C39 C40 124.3(7) . . ?
C38 C39 C40 123.1(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 O11 129.0(7) . . ?
O10 C41 H41 115.5 . . ?
O11 C41 H41 115.5 . . ?
O12 C42 O13 127.4(8) . . ?
O12 C42 H42 116.3 . . ?
O13 C42 H42 116.3 . . ?
O14 C43 O15 130.3(8) . . ?
O14 C43 H43 114.8 . . ?
O15 C43 H43 114.8 . . ?
O17A C44A O16A 127(3) . . ?
O17A C44A H44D 116.6 . . ?
O16A C44A H44D 116.6 . . ?
C44A O16A Ni2 128(2) . . ?
O17B C44B O16B 126(6) . . ?
O17B C44B H44E 117.1 . . ?
O16B C44B H44E 117.1 . . ?
C44B O17B Ni2 135(3) . . ?
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 N2 1.975(6) . ?
Ni1 N6 1.990(6) . ?
Ni1 N5 2.071(6) . ?
Ni1 N1 2.116(6) . ?
Ni1 O1 2.117(5) . ?
Ni1 O3 2.123(5) . ?
Ni1 Ni2 3.9204(12) . ?
Ni1 Ni4 3.9553(13) . ?
Ni2 N12 2.009(6) . ?
Ni2 O16A 2.03(2) . ?
Ni2 N8 2.036(6) . ?
Ni2 O10 2.069(5) . ?
Ni2 O3 2.083(4) . ?
Ni2 O5 2.112(3) . ?
Ni2 O17B 2.12(4) . ?
Ni2 Ni3 3.9617(14) . ?
Ni3 N10 1.988(6) . ?
Ni3 N14 1.992(6) . ?
Ni3 N13 2.085(6) . ?
Ni3 N9 2.094(7) . ?
Ni3 O7 2.111(5) . ?
Ni3 O5 2.124(3) . ?
Ni3 Ni4 3.8976(13) . ?
Ni4 O12 2.040(5) . ?
Ni4 N16 2.047(6) . ?
Ni4 N4 2.059(6) . ?
Ni4 O7 2.068(5) . ?
Ni4 O14 2.086(5) . ?
Ni4 O1 2.118(5) . ?
O1 C8 1.287(7) . ?
O2 N4 1.390(7) . ?
O2 H2O 0.8500 . ?
O3 C18 1.302(8) . ?
O4 N8 1.378(6) . ?
O4 H4O 0.8500 . ?
O5 C28 1.303(8) . ?
O6 N12 1.393(7) . ?
O6 H6O 0.8500 . ?
O7 C38 1.298(8) . ?
O8 N16 1.372(7) . ?
O8 H8O 0.8501 . ?
O10 C41 1.232(9) . ?
O11 C41 1.238(9) . ?
O12 C42 1.223(9) . ?
O13 C42 1.229(9) . ?
O14 C43 1.210(9) . ?
O15 C43 1.249(9) . ?
O22 H22W 0.7566 . ?
N1 C1 1.332(10) . ?
N1 C5 1.359(9) . ?
N2 C6 1.288(9) . ?
N2 N3 1.382(8) . ?
N3 C8 1.310(9) . ?
N4 C9 1.283(9) . ?
N5 C11 1.315(9) . ?
N5 C15 1.349(9) . ?
N6 C16 1.285(9) . ?
N6 N7 1.390(8) . ?
N7 C18 1.314(9) . ?
N8 C19 1.276(9) . ?
N9 C21 1.333(10) . ?
N9 C25 1.344(9) . ?
N10 C26 1.272(9) . ?
N10 N11 1.400(9) . ?
N11 C28 1.295(9) . ?
N12 C29 1.280(9) . ?
N13 C31 1.328(10) . ?
N13 C35 1.366(10) . ?
N14 C36 1.282(9) . ?
N14 N15 1.372(8) . ?
N15 C38 1.323(9) . ?
N16 C39 1.285(9) . ?
C1 C2 1.412(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(11) . ?
C6 C7 1.515(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.508(10) . ?
C9 C10 1.474(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.468(10) . ?
C16 C17 1.508(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.467(10) . ?
C19 C20 1.503(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.373(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.485(11) . ?
C26 C27 1.507(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.492(11) . ?
C29 C30 1.482(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.399(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.359(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.461(11) . ?
C36 C37 1.519(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.477(10) . ?
C39 C40 1.488(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44A O17A 1.25(3) . ?
C44A O16A 1.27(3) . ?
C44A H44D 0.9500 . ?
C44B O17B 1.22(6) . ?
C44B O16B 1.25(4) . ?
C44B H44E 0.9500 . ?
