#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:56:31 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350266.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_4350266
loop_
_publ_author_name
'Rodríguez, Laura'
'Labisbal, Elena'
'Sousa-Pedrares, Antonio'
'García-Vazquez, José Arturo'
'Romero, Jaime'
'Duran, María Luz'
'Real, José A'
'Sousa, Antonio'
_publ_section_title
;
 Coordination chemistry of amine bis(phenolate) cobalt(II), nickel(II),
 and copper(II) complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7903
_journal_page_last               7914
_journal_paper_doi               10.1021/ic0602594
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44 H64 N4 Ni2 O6'
_chemical_formula_weight         862.41
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.734(5)
_cell_length_b                   20.182(3)
_cell_length_c                   21.840(3)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.41
_cell_measurement_theta_min      2.29
_cell_volume                     13547(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.1360
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39888
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.415
_refine_diff_density_rms         '0.077 [Cu2L2].3H2O'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                3488
_reflns_number_total             8247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602594si20060215_034918.cif
_cod_data_source_block           nidime
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        13547(3)
_cod_database_code               4350266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.62623(4) 0.61205(5) 0.16629(5) 0.0413(3) Uani 1 1 d .
Ni2 Ni 0.61873(4) 0.54907(5) 0.28582(5) 0.0422(3) Uani 1 1 d .
O1 O 0.63101(19) 0.7104(3) 0.1579(2) 0.0479(17) Uani 1 1 d .
O2 O 0.62080(19) 0.5192(3) 0.1949(2) 0.0435(16) Uani 1 1 d .
O3 O 0.6584(2) 0.6167(3) 0.2504(2) 0.0456(16) Uani 1 1 d .
O4 O 0.57102(19) 0.4873(3) 0.3055(3) 0.0497(17) Uani 1 1 d .
O5 O 0.5740(2) 0.6194(4) 0.2383(3) 0.0504(18) Uani 1 1 d D
N1 N 0.6730(2) 0.5915(4) 0.1017(3) 0.046(2) Uani 1 1 d .
N2 N 0.5809(3) 0.6025(4) 0.0914(3) 0.052(2) Uani 1 1 d .
N3 N 0.6679(2) 0.4945(4) 0.3248(3) 0.046(2) Uani 1 1 d .
N4 N 0.6137(3) 0.5956(4) 0.3747(3) 0.051(2) Uani 1 1 d .
C1 C 0.6510(3) 0.7423(4) 0.1123(4) 0.042(2) Uani 1 1 d .
C2 C 0.6847(3) 0.7127(5) 0.0789(4) 0.042(2) Uani 1 1 d .
C3 C 0.7024(3) 0.7478(5) 0.0291(4) 0.057(3) Uani 1 1 d .
H3 H 0.7247 0.7282 0.0068 0.069 Uiso 1 1 calc R
C4 C 0.6881(4) 0.8092(5) 0.0119(4) 0.057(3) Uani 1 1 d .
C5 C 0.6553(3) 0.8393(5) 0.0446(4) 0.047(3) Uani 1 1 d .
C6 C 0.6378(3) 0.8060(4) 0.0947(4) 0.045(3) Uani 1 1 d .
H6 H 0.6163 0.8270 0.1175 0.053 Uiso 1 1 calc R
C7 C 0.7090(3) 0.8432(5) -0.0434(5) 0.088(4) Uani 1 1 d .
H7A H 0.6954 0.8855 -0.0499 0.132 Uiso 1 1 calc R
H7B H 0.7050 0.8161 -0.0791 0.132 Uiso 1 1 calc R
H7C H 0.7395 0.8493 -0.0360 0.132 Uiso 1 1 calc R
C8 C 0.6370(3) 0.9060(5) 0.0266(5) 0.077(3) Uani 1 1 d .
H8A H 0.6146 0.9185 0.0549 0.116 Uiso 1 1 calc R
H8B H 0.6251 0.9035 -0.0139 0.116 Uiso 1 1 calc R
H8C H 0.6598 0.9385 0.0274 0.116 Uiso 1 1 calc R
C9 C 0.7039(3) 0.6483(5) 0.0981(4) 0.050(3) Uani 1 1 d .
H9A H 0.7172 0.6541 0.1380 0.059 Uiso 1 1 calc R
H9B H 0.7269 0.6369 0.0696 0.059 Uiso 1 1 calc R
C10 C 0.6985(3) 0.5314(5) 0.1197(4) 0.047(3) Uani 1 1 d .
H10A H 0.7131 0.5406 0.1581 0.056 Uiso 1 1 calc R
H10B H 0.7208 0.5239 0.0890 0.056 Uiso 1 1 calc R
C11 C 0.6355(3) 0.4649(5) 0.1658(4) 0.045(3) Uani 1 1 d .
C12 C 0.6160(3) 0.4044(5) 0.1728(4) 0.055(3) Uani 1 1 d .
H12 H 0.5918 0.4011 0.1982 0.066 Uiso 1 1 calc R
C13 C 0.6311(4) 0.3467(5) 0.1430(5) 0.064(3) Uani 1 1 d .
C14 C 0.6669(4) 0.3517(6) 0.1034(5) 0.071(3) Uani 1 1 d .
C15 C 0.6867(4) 0.4110(6) 0.0971(4) 0.063(3) Uani 1 1 d .
H15 H 0.7107 0.4137 0.0714 0.076 Uiso 1 1 calc R
C16 C 0.6729(3) 0.4687(5) 0.1270(4) 0.047(3) Uani 1 1 d .
C17 C 0.6090(4) 0.2812(5) 0.1549(5) 0.093(4) Uani 1 1 d .
H17A H 0.5852 0.2877 0.1828 0.140 Uiso 1 1 calc R
H17B H 0.6295 0.2508 0.1725 0.140 Uiso 1 1 calc R
H17C H 0.5982 0.2635 0.1171 0.140 Uiso 1 1 calc R
C18 C 0.6833(4) 0.2910(5) 0.0697(5) 0.106(5) Uani 1 1 d .
H18A H 0.6654 0.2536 0.0798 0.159 Uiso 1 1 calc R
H18B H 0.7128 0.2821 0.0815 0.159 Uiso 1 1 calc R
H18C H 0.6821 0.2988 0.0263 0.159 Uiso 1 1 calc R
C19 C 0.6515(3) 0.5783(4) 0.0415(4) 0.057(3) Uani 1 1 d .
H19A H 0.6467 0.5310 0.0369 0.068 Uiso 1 1 calc R
H19B H 0.6704 0.5928 0.0086 0.068 Uiso 1 1 calc R
C20 C 0.6085(3) 0.6139(5) 0.0369(4) 0.062(3) Uani 1 1 d .
H20A H 0.6138 0.6610 0.0324 0.075 Uiso 1 1 calc R
H20B H 0.5932 0.5988 0.0006 0.075 Uiso 1 1 calc R
C21 C 0.5593(3) 0.5383(5) 0.0888(4) 0.074(3) Uani 1 1 d .
H21A H 0.5808 0.5038 0.0875 0.111 Uiso 1 1 calc R
H21B H 0.5415 0.5361 0.0528 0.111 Uiso 1 1 calc R
H21C H 0.5415 0.5328 0.1245 0.111 Uiso 1 1 calc R
C22 C 0.5477(3) 0.6543(5) 0.0935(4) 0.073(3) Uani 1 1 d .
H22A H 0.5616 0.6969 0.0950 0.109 Uiso 1 1 calc R
H22B H 0.5300 0.6484 0.1293 0.109 Uiso 1 1 calc R
H22C H 0.5298 0.6516 0.0575 0.109 Uiso 1 1 calc R
C23 C 0.7004(3) 0.6245(5) 0.2624(4) 0.045(3) Uani 1 1 d .
C24 C 0.7267(3) 0.5739(5) 0.2857(4) 0.046(3) Uani 1 1 d .
C25 C 0.7701(3) 0.5855(5) 0.2949(4) 0.055(3) Uani 1 1 d .
H25 H 0.7874 0.5508 0.3089 0.066 Uiso 1 1 calc R
C26 C 0.7896(4) 0.6467(6) 0.2844(4) 0.062(3) Uani 1 1 d .
C27 C 0.7635(3) 0.6985(6) 0.2640(4) 0.055(3) Uani 1 1 d .
C28 C 0.7194(3) 0.6874(5) 0.2547(4) 0.048(3) Uani 1 1 d .
H28 H 0.7019 0.7227 0.2431 0.057 Uiso 1 1 calc R
C29 C 0.8389(3) 0.6540(6) 0.2931(5) 0.097(4) Uani 1 1 d .
H29A H 0.8508 0.6128 0.3073 0.146 Uiso 1 1 calc R
H29B H 0.8446 0.6881 0.3226 0.146 Uiso 1 1 calc R
H29C H 0.8521 0.6657 0.2547 0.146 Uiso 1 1 calc R
C30 C 0.7818(3) 0.7671(5) 0.2524(5) 0.089(4) Uani 1 1 d .
H30A H 0.7589 0.7960 0.2388 0.133 Uiso 1 1 calc R
H30B H 0.8040 0.7647 0.2215 0.133 Uiso 1 1 calc R
H30C H 0.7941 0.7842 0.2896 0.133 Uiso 1 1 calc R
C31 C 0.7094(3) 0.5042(5) 0.2900(4) 0.051(3) Uani 1 1 d .
H31A H 0.7051 0.4878 0.2487 0.062 Uiso 1 1 calc R
H31B H 0.7317 0.4768 0.3088 0.062 Uiso 1 1 calc R
C32 C 0.6575(3) 0.4224(4) 0.3211(4) 0.049(3) Uani 1 1 d .
H32A H 0.6578 0.4096 0.2783 0.059 Uiso 1 1 calc R
H32B H 0.6807 0.3982 0.3412 0.059 Uiso 1 1 calc R
C33 C 0.5742(4) 0.4309(5) 0.3376(4) 0.050(3) Uani 1 1 d .
C34 C 0.5374(4) 0.4013(5) 0.3617(4) 0.066(3) Uani 1 1 d .
H34 H 0.5108 0.4224 0.3561 0.079 Uiso 1 1 calc R
C35 C 0.5378(4) 0.3415(6) 0.3939(4) 0.065(3) Uani 1 1 d .
C36 C 0.5773(4) 0.3086(5) 0.4014(5) 0.066(3) Uani 1 1 d .
C37 C 0.6147(4) 0.3390(5) 0.3799(4) 0.057(3) Uani 1 1 d .
H37 H 0.6411 0.3179 0.3869 0.069 Uiso 1 1 calc R
C38 C 0.6155(3) 0.4001(5) 0.3480(4) 0.052(3) Uani 1 1 d .
C39 C 0.4955(4) 0.3120(6) 0.4163(5) 0.104(4) Uani 1 1 d .
H39A H 0.5013 0.2711 0.4372 0.156 Uiso 1 1 calc R
H39B H 0.4767 0.3038 0.3821 0.156 Uiso 1 1 calc R
H39C H 0.4817 0.3424 0.4440 0.156 Uiso 1 1 calc R
C40 C 0.5807(4) 0.2415(5) 0.4338(5) 0.084(4) Uani 1 1 d .
H40A H 0.5521 0.2270 0.4457 0.127 Uiso 1 1 calc R
H40B H 0.5986 0.2458 0.4695 0.127 Uiso 1 1 calc R
H40C H 0.5933 0.2096 0.4065 0.127 Uiso 1 1 calc R
C41 C 0.6740(3) 0.5163(5) 0.3896(4) 0.058(3) Uani 1 1 d .
H41A H 0.6973 0.5486 0.3915 0.069 Uiso 1 1 calc R
H41B H 0.6823 0.4785 0.4144 0.069 Uiso 1 1 calc R
C42 C 0.6328(4) 0.5467(6) 0.4153(4) 0.097(4) Uani 1 1 d .
H42A H 0.6117 0.5118 0.4227 0.117 Uiso 1 1 calc R
H42B H 0.6394 0.5674 0.4543 0.117 Uiso 1 1 calc R
C43 C 0.6337(4) 0.6598(5) 0.3799(4) 0.089(4) Uani 1 1 d .
H43A H 0.6198 0.6901 0.3521 0.134 Uiso 1 1 calc R
H43B H 0.6640 0.6564 0.3700 0.134 Uiso 1 1 calc R
H43C H 0.6305 0.6759 0.4210 0.134 Uiso 1 1 calc R
C44 C 0.5679(4) 0.6024(6) 0.3940(5) 0.105(5) Uani 1 1 d .
H44A H 0.5537 0.5601 0.3912 0.158 Uiso 1 1 calc R
H44B H 0.5534 0.6335 0.3677 0.158 Uiso 1 1 calc R
H44C H 0.5668 0.6179 0.4355 0.158 Uiso 1 1 calc R
H5A H 0.5480(11) 0.604(3) 0.236(3) 0.02(2) Uiso 1 1 d D
H5B H 0.569(4) 0.6605(19) 0.243(6) 0.15(7) Uiso 1 1 d D
Ni3 Ni 0.47156(4) 0.90350(5) 0.19632(5) 0.0400(3) Uani 1 1 d .
O6 O 0.53184(18) 0.9330(3) 0.2130(2) 0.0456(16) Uani 1 1 d .
O7 O 0.41236(19) 0.8680(3) 0.2023(3) 0.0485(17) Uani 1 1 d .
O8 O 0.5000 0.8210(5) 0.2500 0.049(3) Uani 1 2 d S
N5 N 0.4559(2) 0.9849(3) 0.1432(3) 0.040(2) Uani 1 1 d .
N6 N 0.4815(3) 0.8565(4) 0.1089(3) 0.046(2) Uani 1 1 d .
C45 C 0.5537(3) 0.9802(5) 0.1832(4) 0.046(3) Uani 1 1 d .
C46 C 0.5327(3) 1.0328(5) 0.1543(4) 0.045(3) Uani 1 1 d .
C47 C 0.5566(4) 1.0786(5) 0.1197(4) 0.060(3) Uani 1 1 d .
H47 H 0.5420 1.1129 0.1001 0.072 Uiso 1 1 calc R
C48 C 0.6016(4) 1.0742(6) 0.1140(5) 0.060(3) Uani 1 1 d .
C49 C 0.6230(4) 1.0245(6) 0.1468(5) 0.063(3) Uani 1 1 d .
C50 C 0.5993(4) 0.9784(5) 0.1798(4) 0.056(3) Uani 1 1 d .
H50 H 0.6141 0.9450 0.2005 0.068 Uiso 1 1 calc R
C51 C 0.6258(4) 1.1221(5) 0.0735(5) 0.096(4) Uani 1 1 d .
H51A H 0.6056 1.1522 0.0549 0.143 Uiso 1 1 calc R
H51B H 0.6410 1.0980 0.0421 0.143 Uiso 1 1 calc R
H51C H 0.6464 1.1466 0.0976 0.143 Uiso 1 1 calc R
C52 C 0.6726(3) 1.0189(6) 0.1466(5) 0.099(4) Uani 1 1 d .
H52A H 0.6847 1.0534 0.1215 0.149 Uiso 1 1 calc R
H52B H 0.6809 0.9765 0.1304 0.149 Uiso 1 1 calc R
H52C H 0.6834 1.0232 0.1876 0.149 Uiso 1 1 calc R
C53 C 0.4842(3) 1.0422(4) 0.1616(4) 0.056(3) Uani 1 1 d .
H53A H 0.4783 1.0524 0.2042 0.068 Uiso 1 1 calc R
H53B H 0.4756 1.0805 0.1376 0.068 Uiso 1 1 calc R
C54 C 0.4094(3) 1.0028(5) 0.1567(4) 0.051(3) Uani 1 1 d .
H54A H 0.4069 1.0132 0.1999 0.062 Uiso 1 1 calc R
H54B H 0.4021 1.0425 0.1340 0.062 Uiso 1 1 calc R
C55 C 0.3792(3) 0.8863(5) 0.1675(4) 0.044(2) Uani 1 1 d .
C56 C 0.3456(3) 0.8436(5) 0.1544(4) 0.053(3) Uani 1 1 d .
H56 H 0.3454 0.8024 0.1734 0.063 Uiso 1 1 calc R
C57 C 0.3118(3) 0.8585(6) 0.1141(5) 0.058(3) Uani 1 1 d .
C58 C 0.3107(3) 0.9224(6) 0.0864(4) 0.058(3) Uani 1 1 d .
C59 C 0.3433(3) 0.9656(5) 0.1019(4) 0.052(3) Uani 1 1 d .
H59 H 0.3428 1.0076 0.0845 0.062 Uiso 1 1 calc R
C60 C 0.3770(3) 0.9508(5) 0.1417(4) 0.045(2) Uani 1 1 d .
C61 C 0.2785(3) 0.8051(6) 0.1001(5) 0.087(4) Uani 1 1 d .
H61A H 0.2572 0.8221 0.0721 0.131 Uiso 1 1 calc R
H61B H 0.2644 0.7917 0.1373 0.131 Uiso 1 1 calc R
H61C H 0.2929 0.7676 0.0821 0.131 Uiso 1 1 calc R
C62 C 0.2768(3) 0.9388(6) 0.0391(4) 0.085(4) Uani 1 1 d .
H62A H 0.2571 0.9021 0.0347 0.128 Uiso 1 1 calc R
H62B H 0.2907 0.9475 0.0005 0.128 Uiso 1 1 calc R
H62C H 0.2608 0.9774 0.0518 0.128 Uiso 1 1 calc R
C63 C 0.4624(3) 0.9705(4) 0.0775(4) 0.052(3) Uani 1 1 d .
H63A H 0.4912 0.9846 0.0652 0.063 Uiso 1 1 calc R
H63B H 0.4413 0.9951 0.0535 0.063 Uiso 1 1 calc R
C64 C 0.4573(3) 0.8973(5) 0.0648(4) 0.064(3) Uani 1 1 d .
H64A H 0.4267 0.8857 0.0666 0.076 Uiso 1 1 calc R
H64B H 0.4676 0.8878 0.0238 0.076 Uiso 1 1 calc R
C65 C 0.5279(3) 0.8528(5) 0.0935(4) 0.082(4) Uani 1 1 d .
H65A H 0.5404 0.8963 0.0951 0.122 Uiso 1 1 calc R
H65B H 0.5313 0.8350 0.0530 0.122 Uiso 1 1 calc R
H65C H 0.5425 0.8245 0.1224 0.122 Uiso 1 1 calc R
C66 C 0.4638(4) 0.7905(5) 0.1052(5) 0.084(4) Uani 1 1 d .
H66A H 0.4791 0.7620 0.1331 0.126 Uiso 1 1 calc R
H66B H 0.4670 0.7740 0.0642 0.126 Uiso 1 1 calc R
H66C H 0.4335 0.7914 0.1158 0.126 Uiso 1 1 calc R
H8 H 0.519(2) 0.793(3) 0.239(3) 0.01(2) Uiso 1 1 d .
O1S O 0.4248(2) 0.7546(4) 0.2613(3) 0.0476(19) Uani 1 1 d .
H1SA H 0.414(3) 0.793(4) 0.244(3) 0.04(3) Uiso 1 1 d .
H1SB H 0.410(2) 0.744(4) 0.294(3) 0.02(3) Uiso 1 1 d .
O2S O 0.5000 0.5431(5) 0.2500 0.057(3) Uani 1 2 d S
H2S H 0.483(3) 0.515(4) 0.235(4) 0.06(3) Uiso 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
O2 Ni1 O1 166.8(2) . .
O2 Ni1 N1 94.8(3) . .
O1 Ni1 N1 95.0(3) . .
O2 Ni1 O3 78.8(2) . .
O1 Ni1 O3 90.0(2) . .
N1 Ni1 O3 106.4(3) . .
O2 Ni1 N2 95.7(3) . .
O1 Ni1 N2 93.9(3) . .
N1 Ni1 N2 85.0(3) . .
O3 Ni1 N2 167.7(3) . .
O2 Ni1 O5 77.4(3) . .
O1 Ni1 O5 92.9(3) . .
N1 Ni1 O5 172.1(3) . .
O3 Ni1 O5 73.7(2) . .
N2 Ni1 O5 94.3(3) . .
O2 Ni1 Ni2 45.43(16) . .
O1 Ni1 Ni2 121.41(16) . .
N1 Ni1 Ni2 125.6(2) . .
O3 Ni1 Ni2 43.01(17) . .
N2 Ni1 Ni2 126.1(2) . .
O5 Ni1 Ni2 49.18(18) . .
O4 Ni2 O3 167.3(2) . .
O4 Ni2 N3 96.7(3) . .
O3 Ni2 N3 94.5(3) . .
O4 Ni2 O2 92.7(2) . .
O3 Ni2 O2 79.0(2) . .
N3 Ni2 O2 102.6(3) . .
O4 Ni2 N4 91.4(3) . .
O3 Ni2 N4 95.5(3) . .
N3 Ni2 N4 85.0(3) . .
O2 Ni2 N4 170.8(3) . .
O4 Ni2 O5 92.6(3) . .
O3 Ni2 O5 76.1(3) . .
N3 Ni2 O5 170.6(3) . .
O2 Ni2 O5 76.1(2) . .
N4 Ni2 O5 95.5(3) . .
O4 Ni2 Ni1 122.02(18) . .
O3 Ni2 Ni1 45.80(16) . .
N3 Ni2 Ni1 123.2(2) . .
O2 Ni2 Ni1 42.88(14) . .
N4 Ni2 Ni1 128.4(2) . .
O5 Ni2 Ni1 49.82(18) . .
C1 O1 Ni1 125.6(5) . .
C11 O2 Ni1 126.4(5) . .
C11 O2 Ni2 134.4(5) . .
Ni1 O2 Ni2 91.7(2) . .
C23 O3 Ni2 126.9(6) . .
C23 O3 Ni1 129.8(5) . .
Ni2 O3 Ni1 91.2(3) . .
C33 O4 Ni2 126.6(6) . .
Ni2 O5 Ni1 81.0(2) . .
C9 N1 C19 111.9(7) . .
C9 N1 C10 107.7(7) . .
C19 N1 C10 108.5(7) . .
C9 N1 Ni1 109.0(5) . .
C19 N1 Ni1 109.2(6) . .
C10 N1 Ni1 110.4(5) . .
C21 N2 C22 108.6(8) . .
C21 N2 C20 111.7(8) . .
C22 N2 C20 108.3(8) . .
C21 N2 Ni1 113.8(6) . .
C22 N2 Ni1 111.2(6) . .
C20 N2 Ni1 103.1(5) . .
C41 N3 C32 111.4(7) . .
C41 N3 C31 109.6(7) . .
C32 N3 C31 106.3(7) . .
C41 N3 Ni2 109.2(5) . .
C32 N3 Ni2 110.1(6) . .
C31 N3 Ni2 110.2(5) . .
C43 N4 C42 113.1(9) . .
C43 N4 C44 107.6(8) . .
C42 N4 C44 106.0(9) . .
C43 N4 Ni2 115.5(6) . .
C42 N4 Ni2 102.9(6) . .
C44 N4 Ni2 111.4(6) . .
O1 C1 C6 121.0(9) . .
O1 C1 C2 121.5(8) . .
C6 C1 C2 117.5(9) . .
C1 C2 C3 118.3(9) . .
C1 C2 C9 121.2(8) . .
C3 C2 C9 120.3(9) . .
C4 C3 C2 122.9(9) . .
C3 C4 C5 119.6(9) . .
C3 C4 C7 119.2(10) . .
C5 C4 C7 121.2(9) . .
C4 C5 C6 118.5(9) . .
C4 C5 C8 122.0(9) . .
C6 C5 C8 119.5(9) . .
C5 C6 C1 123.2(9) . .
C2 C9 N1 115.8(8) . .
N1 C10 C16 116.0(7) . .
O2 C11 C12 121.9(9) . .
O2 C11 C16 120.3(8) . .
C12 C11 C16 117.8(9) . .
C11 C12 C13 122.7(10) . .
C14 C13 C12 118.8(10) . .
C14 C13 C17 121.5(10) . .
C12 C13 C17 119.6(10) . .
C15 C14 C13 118.7(10) . .
C15 C14 C18 121.2(11) . .
C13 C14 C18 120.1(10) . .
C14 C15 C16 123.7(10) . .
C15 C16 C11 118.3(9) . .
C15 C16 C10 119.6(9) . .
C11 C16 C10 122.1(9) . .
N1 C19 C20 111.2(7) . .
N2 C20 C19 111.9(8) . .
O3 C23 C24 123.3(9) . .
O3 C23 C28 119.2(9) . .
C24 C23 C28 117.5(9) . .
C25 C24 C23 119.4(9) . .
C25 C24 C31 119.6(9) . .
C23 C24 C31 120.0(9) . .
C24 C25 C26 123.1(10) . .
C25 C26 C27 118.3(10) . .
C25 C26 C29 119.3(10) . .
C27 C26 C29 122.3(10) . .
C28 C27 C26 119.1(10) . .
C28 C27 C30 119.1(10) . .
C26 C27 C30 121.8(10) . .
C27 C28 C23 122.3(9) . .
N3 C31 C24 116.9(8) . .
C38 C32 N3 117.4(8) . .
O4 C33 C34 120.5(10) . .
O4 C33 C38 121.1(10) . .
C34 C33 C38 118.4(9) . .
C33 C34 C35 124.0(11) . .
C36 C35 C34 118.6(11) . .
C36 C35 C39 121.6(11) . .
C34 C35 C39 119.7(11) . .
C37 C36 C35 118.1(10) . .
C37 C36 C40 119.6(11) . .
C35 C36 C40 122.2(11) . .
C36 C37 C38 124.6(10) . .
C37 C38 C33 116.1(10) . .
C37 C38 C32 118.3(10) . .
C33 C38 C32 125.1(9) . .
N3 C41 C42 111.4(8) . .
N4 C42 C41 112.8(8) . .
O7 Ni3 O6 165.1(2) . .
O7 Ni3 N5 96.4(3) . .
O6 Ni3 N5 94.7(3) . .
O7 Ni3 O6 89.7(2) . 3_655
O6 Ni3 O6 77.5(3) . 3_655
N5 Ni3 O6 107.2(3) . 3_655
O7 Ni3 N6 91.7(3) . .
O6 Ni3 N6 99.4(3) . .
N5 Ni3 N6 83.4(3) . .
O6 Ni3 N6 169.0(3) 3_655 .
O7 Ni3 O8 93.2(2) . .
O6 Ni3 O8 76.1(2) . .
N5 Ni3 O8 170.2(2) . .
O6 Ni3 O8 74.4(2) 3_655 .
N6 Ni3 O8 94.7(2) . .
O7 Ni3 Ni3 120.10(18) . 3_655
O6 Ni3 Ni3 44.99(16) . 3_655
N5 Ni3 Ni3 126.07(19) . 3_655
O6 Ni3 Ni3 42.56(16) 3_655 3_655
N6 Ni3 Ni3 128.8(2) . 3_655
O8 Ni3 Ni3 48.72(17) . 3_655
C45 O6 Ni3 126.5(5) . .
C45 O6 Ni3 134.3(5) . 3_655
Ni3 O6 Ni3 92.4(2) . 3_655
C55 O7 Ni3 125.1(6) . .
Ni3 O8 Ni3 82.6(3) 3_655 .
C63 N5 C53 109.5(7) . .
C63 N5 C54 111.5(7) . .
C53 N5 C54 108.3(7) . .
C63 N5 Ni3 110.9(5) . .
C53 N5 Ni3 109.1(5) . .
C54 N5 Ni3 107.5(5) . .
C66 N6 C64 106.9(8) . .
C66 N6 C65 107.8(8) . .
C64 N6 C65 111.8(8) . .
C66 N6 Ni3 113.8(6) . .
C64 N6 Ni3 105.2(5) . .
C65 N6 Ni3 111.3(5) . .
O6 C45 C46 122.2(9) . .
O6 C45 C50 120.6(10) . .
C46 C45 C50 117.2(10) . .
C45 C46 C47 120.3(9) . .
C45 C46 C53 120.2(9) . .
C47 C46 C53 119.4(10) . .
C48 C47 C46 121.8(10) . .
C47 C48 C49 117.9(10) . .
C47 C48 C51 120.2(12) . .
C49 C48 C51 121.9(11) . .
C50 C49 C48 120.0(10) . .
C50 C49 C52 118.5(11) . .
C48 C49 C52 121.5(11) . .
C49 C50 C45 122.4(10) . .
N5 C53 C46 116.5(8) . .
C60 C54 N5 115.1(8) . .
O7 C55 C56 121.6(9) . .
O7 C55 C60 121.3(9) . .
C56 C55 C60 117.1(9) . .
C55 C56 C57 123.8(10) . .
C56 C57 C58 118.7(10) . .
C56 C57 C61 118.4(10) . .
C58 C57 C61 122.9(10) . .
C59 C58 C57 117.0(10) . .
C59 C58 C62 122.4(11) . .
C57 C58 C62 120.4(11) . .
C58 C59 C60 124.3(10) . .
C59 C60 C55 118.8(10) . .
C59 C60 C54 119.2(9) . .
C55 C60 C54 122.0(9) . .
N5 C63 C64 110.9(7) . .
N6 C64 C63 112.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 1.983(5) .
Ni1 O1 1.998(5) .
Ni1 N1 2.057(7) .
Ni1 O3 2.088(6) .
Ni1 N2 2.157(7) .
Ni1 O5 2.253(7) .
Ni1 Ni2 2.9126(15) .
Ni2 O4 1.972(6) .
Ni2 O3 1.987(6) .
Ni2 N3 2.053(7) .
Ni2 O2 2.076(5) .
Ni2 N4 2.163(7) .
Ni2 O5 2.232(7) .
O1 C1 1.336(9) .
O2 C11 1.346(10) .
O3 C23 1.326(10) .
O4 C33 1.340(10) .
N1 C9 1.491(10) .
N1 C19 1.496(10) .
N1 C10 1.496(10) .
N2 C21 1.456(10) .
N2 C22 1.463(11) .
N2 C20 1.480(10) .
N3 C41 1.492(10) .
N3 C32 1.494(10) .
N3 C31 1.501(10) .
N4 C43 1.439(11) .
N4 C42 1.451(11) .
N4 C44 1.473(12) .
C1 C6 1.402(11) .
C1 C2 1.402(11) .
C2 C3 1.406(11) .
C2 C9 1.489(11) .
C3 C4 1.367(12) .
C4 C5 1.378(12) .
C4 C7 1.531(12) .
C5 C6 1.391(11) .
C5 C8 1.511(11) .
C10 C16 1.497(11) .
C11 C12 1.368(11) .
C11 C16 1.431(12) .
C12 C13 1.412(12) .
C13 C14 1.404(13) .
C13 C17 1.509(13) .
C14 C15 1.348(13) .
C14 C18 1.515(13) .
C15 C16 1.401(12) .
C19 C20 1.506(11) .
C23 C24 1.400(12) .
C23 C28 1.408(11) .
C24 C25 1.369(12) .
C24 C31 1.505(12) .
C25 C26 1.391(13) .
C26 C27 1.391(13) .
C26 C29 1.534(13) .
C27 C28 1.389(12) .
C27 C30 1.515(13) .
C32 C38 1.485(12) .
C33 C34 1.383(12) .
C33 C38 1.433(12) .
C34 C35 1.397(13) .
C35 C36 1.393(14) .
C35 C39 1.512(13) .
C36 C37 1.384(13) .
C36 C40 1.531(12) .
C37 C38 1.415(12) .
C41 C42 1.515(12) .
Ni3 O7 1.960(6) .
Ni3 O6 1.980(6) .
Ni3 N5 2.068(7) .
Ni3 O6 2.070(5) 3_655
Ni3 N6 2.153(7) .
Ni3 O8 2.217(7) .
Ni3 Ni3 2.925(2) 3_655
O6 C45 1.335(10) .
O6 Ni3 2.070(5) 3_655
O7 C55 1.324(10) .
O8 Ni3 2.217(7) 3_655
N5 C63 1.477(9) .
N5 C53 1.502(10) .
N5 C54 1.504(10) .
N6 C66 1.441(11) .
N6 C64 1.469(10) .
N6 C65 1.469(11) .
C45 C46 1.393(12) .
C45 C50 1.404(12) .
C46 C47 1.401(12) .
C46 C53 1.512(12) .
C47 C48 1.389(13) .
C48 C49 1.398(13) .
C48 C51 1.508(12) .
C49 C50 1.385(12) .
C49 C52 1.528(13) .
C54 C60 1.483(12) .
C55 C56 1.375(11) .
C55 C60 1.421(11) .
C56 C57 1.393(12) .
C57 C58 1.424(13) .
C57 C61 1.517(12) .
C58 C59 1.370(12) .
C58 C62 1.506(12) .
C59 C60 1.385(11) .
C63 C64 1.511(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2S 0.86(2) 1.94(3) 2.758(10) 158(7) .
O5 H5B O1S 0.85(2) 1.91(5) 2.728(11) 160(13) 3_655
O8 H8 O1S 0.85(6) 1.89(6) 2.683(8) 155(6) 3_655
O1S H1SA O7 0.92(8) 1.77(8) 2.654(9) 159(7) .
O1S H1SB O1 0.86(7) 1.79(7) 2.618(9) 162(7) 3_655
O2S H2S O4 0.82(7) 1.98(8) 2.739(7) 154(9) 3_655
