#------------------------------------------------------------------------------
#$Date: 2020-07-11 01:46:05 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135109.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_4135109
loop_
_publ_author_name
'Mao, Kaihui'
'Zhang, Jinlei'
'Guo, Zijing'
'Liu, Lizhe'
'Ma, He'
'Chin, Yiying'
'Lin, Hong-Ji'
'Bao, Songsong'
'Xie, Hangqing'
'Yang, Run'
'Jing, Zhaoyang'
'Shen, Jiancang'
'Yuan, Guoliang'
'Chen, Jian'
'Wu, Peiheng'
'Wu, Xinglong'
_publ_section_title
;
 Constructing Asymmetrical Ni-Centered {NiN2O4} Octahedra in Layered
 Metal-Organic Structures for Near-Room-Temperature Single-Phase
 Magnetoelectricity.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05845
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C72 H76 N8 Ni2 O12, 4(H2 O)'
_chemical_formula_sum            'C72 H84 N8 Ni2 O16'
_chemical_formula_weight         1434.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.280(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.205(8)
_cell_length_b                   23.187(8)
_cell_length_c                   16.965(5)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.602
_cell_measurement_theta_min      2.512
_cell_volume                     8113(5)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'APEX 3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24876
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.512
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.367
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14737
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2375
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                8567
_reflns_number_total             14737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05845_si_003.cif
_cod_data_source_block           c2-173k
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4135109
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.990
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_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 0.500000 1.31761(8) 0.500000 0.0254(5) Uani 1 2 d S T P . .
Ni2 Ni 0.31774(5) 1.00016(8) 0.50029(9) 0.0246(3) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.68248(8) 0.500000 0.0244(5) Uani 1 2 d S T P . .
C1 C 0.2646(8) 1.2438(6) 0.2101(11) 0.060(4) Uani 1 1 d . . . . .
H1 H 0.248957 1.262258 0.246562 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2468(10) 1.2660(8) 0.1241(14) 0.081(6) Uani 1 1 d . . . . .
H2 H 0.221113 1.299801 0.103368 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2677(12) 1.2374(9) 0.0726(13) 0.089(6) Uani 1 1 d . . . . .
H3 H 0.254668 1.251208 0.014167 0.107 Uiso 1 1 calc R U . . .
C4 C 0.3072(10) 1.1889(10) 0.1004(13) 0.088(6) Uani 1 1 d . . . . .
H4 H 0.321437 1.169835 0.062840 0.106 Uiso 1 1 calc R U . . .
C5 C 0.3250(10) 1.1698(7) 0.1870(13) 0.073(5) Uani 1 1 d . . . . .
H5 H 0.352756 1.137217 0.208883 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3036(7) 1.1965(6) 0.2416(10) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.3210(6) 1.1746(5) 0.3346(8) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.307553 1.203830 0.365388 0.046 Uiso 1 1 calc R U . . .
H7B H 0.295924 1.139014 0.329462 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3926(6) 1.1616(5) 0.3913(9) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.404473 1.127808 0.365126 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4366(7) 1.2126(6) 0.3965(10) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.3902(6) 1.0987(5) 0.5042(8) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.4108(6) 1.0898(5) 0.6011(9) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.413125 1.128142 0.629284 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4781(6) 1.0613(6) 0.6466(9) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.476213 1.023716 0.617885 0.054 Uiso 1 1 calc R U . . .
H12B H 0.509512 1.086016 0.637980 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5017(7) 1.0519(5) 0.7437(10) 0.058(3) Uani 1 1 d D U . . .
C14 C 0.5264(8) 1.0975(7) 0.8018(10) 0.074(4) Uani 1 1 d D U . . .
H14 H 0.529082 1.134303 0.779184 0.088 Uiso 1 1 calc R U . . .
C15 C 0.5474(11) 1.0913(9) 0.8917(11) 0.104(5) Uani 1 1 d D U . . .
H15 H 0.563497 1.123407 0.930626 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5443(12) 1.0376(8) 0.9231(14) 0.115(6) Uani 1 1 d D U . . .
H16 H 0.560211 1.031886 0.985048 0.139 Uiso 1 1 calc R U . . .
C17 C 0.5184(11) 0.9918(10) 0.8662(9) 0.109(5) Uani 1 1 d D U . . .
H17 H 0.515844 0.954957 0.888849 0.131 Uiso 1 1 calc R U . . .
C18 C 0.4961(8) 0.9993(8) 0.7766(9) 0.075(4) Uani 1 1 d D U . . .
H18 H 0.476845 0.967881 0.737261 0.090 Uiso 1 1 calc R U . . .
C19 C 0.5350(8) 0.8289(8) 0.8122(11) 0.064(4) Uani 1 1 d . . . . .
H19 H 0.549002 0.861388 0.791410 0.076 Uiso 1 1 calc R U . . .
C20 C 0.5743(10) 0.8092(10) 0.8976(13) 0.090(6) Uani 1 1 d . . . . .
H20 H 0.612138 0.830054 0.935760 0.108 Uiso 1 1 calc R U . . .
C21 C 0.5572(10) 0.7571(9) 0.9279(11) 0.074(5) Uani 1 1 d . . . . .
H21 H 0.584789 0.739864 0.983331 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4991(11) 0.7344(8) 0.8719(14) 0.090(6) Uani 1 1 d . . . . .
H22 H 0.484888 0.701726 0.892065 0.107 Uiso 1 1 calc R U . . .
C23 C 0.4594(8) 0.7543(6) 0.7894(10) 0.059(4) Uani 1 1 d . . . . .
H23 H 0.419710 0.734936 0.753960 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4765(7) 0.8034(5) 0.7559(10) 0.043(3) Uani 1 1 d . . . . .
C25 C 0.4325(6) 0.8260(6) 0.6640(9) 0.040(3) Uani 1 1 d . . . . .
H25A H 0.397750 0.797383 0.632547 0.048 Uiso 1 1 calc R U . . .
H25B H 0.411591 0.861912 0.669705 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4660(5) 0.8382(5) 0.6092(8) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.495887 0.871736 0.635688 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5053(6) 0.7873(5) 0.6025(9) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.3883(6) 0.9019(5) 0.4952(9) 0.028(3) Uani 1 1 d . . . . .
C29 C 0.3436(6) 0.9108(5) 0.3982(9) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.327103 0.872755 0.368812 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3813(7) 0.9413(6) 0.3548(9) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.397130 0.979093 0.383854 0.050 Uiso 1 1 calc R U . . .
H30B H 0.419428 0.917705 0.364190 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3395(7) 0.9504(6) 0.2567(9) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.3245(9) 0.9053(8) 0.1983(12) 0.075(5) Uani 1 1 d . . . . .
H32 H 0.341191 0.867898 0.219482 0.090 Uiso 1 1 calc R U . . .
C33 C 0.2839(11) 0.9143(9) 0.1053(14) 0.087(6) Uani 1 1 d . . . . .
H33 H 0.273001 0.883456 0.064081 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2616(12) 0.9681(10) 0.0787(14) 0.109(8) Uani 1 1 d . . . . .
H34 H 0.232486 0.975053 0.018127 0.131 Uiso 1 1 calc R U . . .
C35 C 0.2793(12) 1.0104(10) 0.1342(14) 0.103(8) Uani 1 1 d . . . . .
H35 H 0.266344 1.048337 0.112185 0.123 Uiso 1 1 calc R U . . .
C36 C 0.3160(9) 1.0028(9) 0.2235(11) 0.075(5) Uani 1 1 d . . . . .
H36 H 0.324921 1.034718 0.262366 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3408(6) 0.8617(7) 0.7858(10) 0.055(4) Uani 1 1 d . . . . .
H37 H 0.347138 0.834221 0.748857 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3913(9) 0.8732(10) 0.8704(14) 0.083(6) Uani 1 1 d . . . . .
H38 H 0.432328 0.855223 0.889823 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3811(9) 0.9091(8) 0.9228(12) 0.072(5) Uani 1 1 d . . . . .
H39 H 0.415507 0.916671 0.980179 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3233(11) 0.9359(9) 0.8978(13) 0.081(6) Uani 1 1 d . . . . .
H40 H 0.316801 0.959817 0.938507 0.098 Uiso 1 1 calc R U . . .
C41 C 0.2737(8) 0.9280(8) 0.8123(11) 0.064(4) Uani 1 1 d . . . . .
H41 H 0.234076 0.948582 0.792520 0.076 Uiso 1 1 calc R U . . .
C42 C 0.2828(7) 0.8894(6) 0.7559(9) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.2292(6) 0.8764(5) 0.6637(8) 0.038(3) Uani 1 1 d . . . . .
H43A H 0.195097 0.853704 0.669398 0.046 Uiso 1 1 calc R U . . .
H43B H 0.247097 0.852091 0.632216 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1978(5) 0.9300(5) 0.6072(8) 0.030(3) Uani 1 1 d . . . . .
H44 H 0.173602 0.951210 0.634134 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2469(6) 0.9703(6) 0.6025(9) 0.034(3) Uani 1 1 d . . . . .
C46 C 0.0967(6) 0.8890(5) 0.4951(9) 0.027(3) Uani 1 1 d . . . . .
C47 C 0.0557(6) 0.8775(5) 0.3991(9) 0.034(3) Uani 1 1 d . . . . .
H47 H 0.084696 0.870447 0.371044 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0106(6) 0.9282(5) 0.3514(10) 0.045(3) Uani 1 1 d . . . . .
H48A H -0.017812 0.935536 0.379486 0.054 Uiso 1 1 calc R U . . .
H48B H 0.037354 0.963178 0.359795 0.054 Uiso 1 1 calc R U . . .
C49 C -0.0308(8) 0.9191(6) 0.2545(11) 0.055(4) Uani 1 1 d . . . . .
C50 C -0.0947(9) 0.9038(10) 0.2211(13) 0.080(6) Uani 1 1 d . . . . .
H50 H -0.113608 0.901126 0.260187 0.097 Uiso 1 1 calc R U . . .
C51 C -0.1311(13) 0.8927(14) 0.1352(18) 0.124(10) Uani 1 1 d . . . . .
H51 H -0.175260 0.882366 0.114546 0.148 Uiso 1 1 calc R U . . .
C52 C -0.1071(12) 0.8958(13) 0.0778(17) 0.125(10) Uani 1 1 d . . . . .
H52 H -0.134290 0.887417 0.016993 0.149 Uiso 1 1 calc R U . . .
C53 C -0.0420(13) 0.9112(12) 0.1054(15) 0.113(8) Uani 1 1 d . . . . .
H53 H -0.024804 0.914597 0.064498 0.135 Uiso 1 1 calc R U . . .
C54 C -0.0039(9) 0.9214(10) 0.1961(13) 0.084(6) Uani 1 1 d . . . . .
H54 H 0.040878 0.930085 0.218162 0.101 Uiso 1 1 calc R U . . .
C55 C 0.5678(10) 0.5675(9) 0.1916(11) 0.076(5) Uani 1 1 d . . . . .
H55 H 0.542122 0.547553 0.213184 0.091 Uiso 1 1 calc R U . . .
C56 C 0.5603(12) 0.5544(12) 0.1071(16) 0.115(9) Uani 1 1 d . . . . .
H56 H 0.528019 0.527700 0.070371 0.138 Uiso 1 1 calc R U . . .
C57 C 0.5991(10) 0.5798(11) 0.0782(13) 0.099(8) Uani 1 1 d . . . . .
H57 H 0.598318 0.567843 0.024127 0.118 Uiso 1 1 calc R U . . .
C58 C 0.6395(10) 0.6227(11) 0.1269(14) 0.094(7) Uani 1 1 d . . . . .
H58 H 0.662720 0.644140 0.102994 0.112 Uiso 1 1 calc R U . . .
C59 C 0.6474(8) 0.6360(9) 0.2113(11) 0.066(5) Uani 1 1 d . . . . .
H59 H 0.678173 0.664284 0.246007 0.079 Uiso 1 1 calc R U . . .
C60 C 0.6110(6) 0.6082(6) 0.2443(9) 0.045(3) Uani 1 1 d . . . . .
C61 C 0.6185(6) 0.6225(6) 0.3353(9) 0.042(3) Uani 1 1 d . . . . .
H61A H 0.580176 0.644936 0.328629 0.051 Uiso 1 1 calc R U . . .
H61B H 0.657154 0.647323 0.366357 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6254(6) 0.5701(5) 0.3919(8) 0.034(3) Uani 1 1 d . . . . .
H62 H 0.583103 0.548992 0.366203 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6786(7) 0.5284(6) 0.3987(9) 0.034(3) Uani 1 1 d . . . . .
C64 C 0.5998(6) 0.6112(5) 0.5053(8) 0.028(3) Uani 1 1 d . . . . .
C65 C 0.6241(6) 0.6231(5) 0.6019(9) 0.038(3) Uani 1 1 d . . . . .
H65 H 0.672002 0.629935 0.630727 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6083(7) 0.5701(5) 0.6456(10) 0.047(3) Uani 1 1 d . . . . .
H66A H 0.560842 0.563486 0.616313 0.056 Uiso 1 1 calc R U . . .
H66B H 0.629320 0.535185 0.637005 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6319(6) 0.5801(6) 0.7439(9) 0.050(3) Uani 1 1 d D U . . .
C68 C 0.5902(9) 0.5949(8) 0.7760(10) 0.066(4) Uani 1 1 d D U . . .
H68 H 0.545204 0.597628 0.736390 0.079 Uiso 1 1 calc R U . . .
C69 C 0.6112(9) 0.6060(9) 0.8633(10) 0.083(4) Uani 1 1 d D U . . .
H69 H 0.581020 0.617244 0.883741 0.100 Uiso 1 1 calc R U . . .
C70 C 0.6751(8) 0.6011(10) 0.9221(13) 0.091(4) Uani 1 1 d D U . . .
H70 H 0.689325 0.609013 0.983139 0.109 Uiso 1 1 calc R U . . .
C71 C 0.7186(9) 0.5848(8) 0.8934(10) 0.080(4) Uani 1 1 d D U . . .
H71 H 0.763240 0.580239 0.933641 0.096 Uiso 1 1 calc R U . . .
C72 C 0.6957(7) 0.5752(8) 0.8046(9) 0.067(4) Uani 1 1 d D U . . .
H72 H 0.725863 0.564563 0.783836 0.081 Uiso 1 1 calc R U . . .
N1 N 0.3616(5) 1.0544(4) 0.6102(7) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.331199 1.077634 0.613707 0.039 Uiso 1 1 calc R U . . .
H1B H 0.380487 1.033063 0.660703 0.039 Uiso 1 1 calc R U . . .
N2 N 0.4073(5) 1.1476(4) 0.4821(8) 0.037(3) Uani 1 1 d . . . . .
H2A H 0.428545 1.173014 0.524000 0.045 Uiso 1 1 calc R U . . .
N3 N 0.2885(5) 0.9473(4) 0.3895(7) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.255087 0.924505 0.384524 0.039 Uiso 1 1 calc R U . . .
H3B H 0.274466 0.969340 0.339735 0.039 Uiso 1 1 calc R U . . .
N4 N 0.4198(5) 0.8526(4) 0.5178(7) 0.035(3) Uani 1 1 d . . . . .
H4A H 0.412771 0.827127 0.475944 0.042 Uiso 1 1 calc R U . . .
N5 N 0.1528(5) 0.9143(4) 0.5180(7) 0.033(3) Uani 1 1 d . . . . .
H5A H 0.163594 0.922092 0.475753 0.040 Uiso 1 1 calc R U . . .
N6 N 0.0175(5) 0.8248(4) 0.3903(7) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.039684 0.793355 0.386903 0.041 Uiso 1 1 calc R U . . .
H6B H -0.020797 0.826616 0.339743 0.041 Uiso 1 1 calc R U . . .
N7 N 0.5904(5) 0.6748(4) 0.6095(7) 0.034(2) Uani 1 1 d . . . . .
H7C H 0.614634 0.706641 0.613694 0.041 Uiso 1 1 calc R U . . .
H7D H 0.585601 0.672549 0.659716 0.041 Uiso 1 1 calc R U . . .
N8 N 0.6425(5) 0.5857(4) 0.4837(7) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.681800 0.578218 0.525745 0.040 Uiso 1 1 calc R U . . .
O1 O 0.4300(4) 1.2561(3) 0.4415(5) 0.0311(18) Uani 1 1 d . . . . .
O2 O 0.4772(5) 1.2088(4) 0.3700(7) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.3612(4) 1.0596(3) 0.4501(5) 0.0291(18) Uani 1 1 d . . . . .
O4 O 0.3946(4) 0.9414(3) 0.5502(5) 0.0293(18) Uani 1 1 d . . . . .
O5 O 0.4694(4) 0.7440(3) 0.5604(5) 0.0308(18) Uani 1 1 d . . . . .
O6 O 0.5642(4) 0.7926(4) 0.6280(7) 0.045(3) Uani 1 1 d . . . . .
O7 O 0.2759(4) 0.9497(3) 0.5597(5) 0.0287(18) Uani 1 1 d . . . . .
O8 O 0.2505(5) 1.0207(4) 0.6280(7) 0.041(2) Uani 1 1 d . . . . .
O9 O 0.0752(4) 0.8783(3) 0.5488(5) 0.0272(17) Uani 1 1 d . . . . .
O10 O 0.5422(4) 0.6223(3) 0.4499(5) 0.0281(18) Uani 1 1 d . . . . .
O11 O 0.6649(5) 0.4787(4) 0.3723(7) 0.044(3) Uani 1 1 d . . . . .
O12 O 0.7362(3) 0.5502(3) 0.4412(6) 0.0308(19) Uani 1 1 d . . . . .
O13 O 0.2583(6) 0.8368(4) 0.4774(10) 0.071(4) Uani 1 1 d . . . . .
O14 O 0.1569(6) 0.7666(5) 0.4783(10) 0.086(4) Uani 1 1 d . . . . .
O15 O 0.2270(6) 0.6635(5) 0.4785(10) 0.074(4) Uani 1 1 d . . . . .
O16 O 0.3309(6) 0.7340(5) 0.4802(9) 0.072(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'
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'
H H 0.0000 0.0000 '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
O1 Ni1 O1 91.5(4) . 2_656 ?
O1 Ni1 N6 93.0(4) . 4_556 ?
O1 Ni1 N6 93.4(4) 2_656 4_556 ?
O1 Ni1 N6 93.4(4) . 3 ?
O1 Ni1 N6 93.0(4) 2_656 3 ?
N6 Ni1 N6 170.8(5) 4_556 3 ?
O1 Ni1 O9 173.3(3) . 3 ?
O1 Ni1 O9 86.8(3) 2_656 3 ?
N6 Ni1 O9 93.5(3) 4_556 3 ?
N6 Ni1 O9 80.3(3) 3 3 ?
O1 Ni1 O9 86.8(3) . 4_556 ?
O1 Ni1 O9 173.3(3) 2_656 4_556 ?
N6 Ni1 O9 80.3(3) 4_556 4_556 ?
N6 Ni1 O9 93.5(3) 3 4_556 ?
O9 Ni1 O9 95.6(4) 3 4_556 ?
O12 Ni2 O7 91.4(3) 3_455 . ?
O12 Ni2 N3 92.7(3) 3_455 . ?
O7 Ni2 N3 94.3(3) . . ?
O12 Ni2 N1 93.3(4) 3_455 . ?
O7 Ni2 N1 93.0(3) . . ?
N3 Ni2 N1 170.4(4) . . ?
O12 Ni2 O4 173.2(3) 3_455 . ?
O7 Ni2 O4 86.4(3) . . ?
N3 Ni2 O4 81.1(3) . . ?
N1 Ni2 O4 93.2(3) . . ?
O12 Ni2 O3 86.4(3) 3_455 . ?
O7 Ni2 O3 173.2(3) . . ?
N3 Ni2 O3 92.2(3) . . ?
N1 Ni2 O3 80.7(3) . . ?
O4 Ni2 O3 96.5(3) . . ?
O5 Ni3 O5 92.5(4) 2_656 . ?
O5 Ni3 N7 93.8(3) 2_656 . ?
O5 Ni3 N7 93.0(3) . . ?
O5 Ni3 N7 93.0(3) 2_656 2_656 ?
O5 Ni3 N7 93.8(3) . 2_656 ?
N7 Ni3 N7 170.2(5) . 2_656 ?
O5 Ni3 O10 173.3(3) 2_656 2_656 ?
O5 Ni3 O10 85.8(3) . 2_656 ?
N7 Ni3 O10 92.8(3) . 2_656 ?
N7 Ni3 O10 80.6(3) 2_656 2_656 ?
O5 Ni3 O10 85.8(3) 2_656 . ?
O5 Ni3 O10 173.3(3) . . ?
N7 Ni3 O10 80.6(3) . . ?
N7 Ni3 O10 92.8(3) 2_656 . ?
O10 Ni3 O10 96.5(4) 2_656 . ?
C6 C1 C2 121.4(16) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 117.8(17) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 123.7(18) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 116.3(17) . . ?
C3 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
C6 C5 C4 122.4(17) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C1 C6 C5 118.4(15) . . ?
C1 C6 C7 119.1(13) . . ?
C5 C6 C7 122.6(13) . . ?
C8 C7 C6 114.5(11) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C7 111.9(10) . . ?
N2 C8 C9 106.5(10) . . ?
C7 C8 C9 112.8(10) . . ?
N2 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
O2 C9 O1 125.7(12) . . ?
O2 C9 C8 121.9(12) . . ?
O1 C9 C8 111.8(11) . . ?
O3 C10 N2 123.5(12) . . ?
O3 C10 C11 119.9(11) . . ?
N2 C10 C11 116.5(11) . . ?
N1 C11 C10 108.7(10) . . ?
N1 C11 C12 111.6(10) . . ?
C10 C11 C12 110.4(11) . . ?
N1 C11 H11 108.7 . . ?
C10 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C13 C12 C11 113.0(12) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 118.4(16) . . ?
C18 C13 C12 121.6(12) . . ?
C14 C13 C12 119.9(13) . . ?
C15 C14 C13 122.2(17) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 117.9(19) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 121(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.3(17) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 123.2(17) . . ?
C24 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 119.5(18) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 115.3(17) . . ?
C22 C21 H21 122.4 . . ?
C20 C21 H21 122.4 . . ?
C21 C22 C23 125.5(17) . . ?
C21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C22 C23 C24 120.5(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 115.8(14) . . ?
C19 C24 C25 123.3(12) . . ?
C23 C24 C25 120.9(13) . . ?
C26 C25 C24 114.2(10) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N4 C26 C25 111.5(10) . . ?
N4 C26 C27 105.7(10) . . ?
C25 C26 C27 113.6(10) . . ?
N4 C26 H26 108.6 . . ?
C25 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
O6 C27 O5 127.0(11) . . ?
O6 C27 C26 119.9(11) . . ?
O5 C27 C26 112.7(10) . . ?
O4 C28 N4 123.5(12) . . ?
O4 C28 C29 119.7(11) . . ?
N4 C28 C29 116.8(11) . . ?
N3 C29 C28 108.5(10) . . ?
N3 C29 C30 110.0(9) . . ?
C28 C29 C30 109.1(10) . . ?
N3 C29 H29 109.7 . . ?
C28 C29 H29 109.7 . . ?
C30 C29 H29 109.7 . . ?
C31 C30 C29 111.9(11) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C36 C31 C32 117.8(15) . . ?
C36 C31 C30 121.4(14) . . ?
C32 C31 C30 120.8(13) . . ?
C31 C32 C33 120.3(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 117.5(19) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C35 C34 C33 121(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 123(2) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C35 120.6(18) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C37 C38 120.6(16) . . ?
C42 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.3(18) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.4(18) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 119.5(17) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.1(16) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C41 118.9(14) . . ?
C37 C42 C43 119.5(12) . . ?
C41 C42 C43 121.6(13) . . ?
C42 C43 C44 114.3(10) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N5 C44 C45 107.7(10) . . ?
N5 C44 C43 111.0(10) . . ?
C45 C44 C43 112.5(10) . . ?
N5 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
C43 C44 H44 108.5 . . ?
O8 C45 O7 125.6(12) . . ?
O8 C45 C44 120.0(12) . . ?
O7 C45 C44 113.8(11) . . ?
O9 C46 N5 123.1(12) . . ?
O9 C46 C47 119.7(11) . . ?
N5 C46 C47 116.9(10) . . ?
N6 C47 C46 108.2(10) . . ?
N6 C47 C48 110.4(9) . . ?
C46 C47 C48 112.3(10) . . ?
N6 C47 H47 108.6 . . ?
C46 C47 H47 108.6 . . ?
C48 C47 H47 108.6 . . ?
C49 C48 C47 114.3(12) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C54 118.0(17) . . ?
C50 C49 C48 121.4(15) . . ?
C54 C49 C48 120.4(15) . . ?
C51 C50 C49 122(2) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 122(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 121(2) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 117(2) . . ?
C54 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
C49 C54 C53 121(2) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C60 C55 C56 122.0(18) . . ?
C60 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C57 C56 C55 119(2) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 119.4(19) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C57 C58 C59 121.2(18) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 120.2(17) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 117.4(15) . . ?
C59 C60 C61 120.9(14) . . ?
C55 C60 C61 121.7(13) . . ?
C60 C61 C62 113.7(11) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
N8 C62 C61 112.0(10) . . ?
N8 C62 C63 105.1(10) . . ?
C61 C62 C63 113.7(10) . . ?
N8 C62 H62 108.6 . . ?
C61 C62 H62 108.6 . . ?
C63 C62 H62 108.6 . . ?
O11 C63 O12 126.9(12) . . ?
O11 C63 C62 120.1(12) . . ?
O12 C63 C62 112.6(11) . . ?
O10 C64 N8 123.5(12) . . ?
O10 C64 C65 121.2(11) . . ?
N8 C64 C65 115.2(11) . . ?
N7 C65 C64 107.4(10) . . ?
N7 C65 C66 110.4(10) . . ?
C64 C65 C66 108.8(10) . . ?
N7 C65 H65 110.1 . . ?
C64 C65 H65 110.1 . . ?
C66 C65 H65 110.1 . . ?
C67 C66 C65 110.9(11) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C72 116.4(15) . . ?
C68 C67 C66 121.1(12) . . ?
C72 C67 C66 122.5(12) . . ?
C67 C68 C69 121.5(17) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 120.7(18) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C71 C70 C69 120.0(19) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 117.5(17) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 H71 121.2 . . ?
C67 C72 C71 123.8(16) . . ?
C67 C72 H72 118.1 . . ?
C71 C72 H72 118.1 . . ?
C11 N1 Ni2 109.0(8) . . ?
C11 N1 H1A 109.9 . . ?
Ni2 N1 H1A 109.9 . . ?
C11 N1 H1B 109.9 . . ?
Ni2 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C10 N2 C8 122.8(11) . . ?
C10 N2 H2A 118.6 . . ?
C8 N2 H2A 118.6 . . ?
C29 N3 Ni2 109.7(8) . . ?
C29 N3 H3A 109.7 . . ?
Ni2 N3 H3A 109.7 . . ?
C29 N3 H3B 109.7 . . ?
Ni2 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C28 N4 C26 123.1(10) . . ?
C28 N4 H4A 118.4 . . ?
C26 N4 H4A 118.4 . . ?
C46 N5 C44 124.6(11) . . ?
C46 N5 H5A 117.7 . . ?
C44 N5 H5A 117.7 . . ?
C47 N6 Ni1 109.2(8) . 3_445 ?
C47 N6 H6A 109.8 . . ?
Ni1 N6 H6A 109.8 3_445 . ?
C47 N6 H6B 109.8 . . ?
Ni1 N6 H6B 109.8 3_445 . ?
H6A N6 H6B 108.3 . . ?
C65 N7 Ni3 110.5(8) . . ?
C65 N7 H7C 109.5 . . ?
Ni3 N7 H7C 109.5 . . ?
C65 N7 H7D 109.5 . . ?
Ni3 N7 H7D 109.5 . . ?
H7C N7 H7D 108.1 . . ?
C64 N8 C62 121.6(11) . . ?
C64 N8 H8A 119.2 . . ?
C62 N8 H8A 119.2 . . ?
C9 O1 Ni1 122.6(7) . . ?
C10 O3 Ni2 112.1(8) . . ?
C28 O4 Ni2 112.6(8) . . ?
C27 O5 Ni3 122.0(7) . . ?
C45 O7 Ni2 123.4(8) . . ?
C46 O9 Ni1 112.6(8) . 3_445 ?
C64 O10 Ni3 111.6(8) . . ?
C63 O12 Ni2 122.4(8) . 3_545 ?
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 O1 2.045(8) . ?
Ni1 O1 2.045(8) 2_656 ?
Ni1 N6 2.086(10) 4_556 ?
Ni1 N6 2.086(10) 3 ?
Ni1 O9 2.094(7) 3 ?
Ni1 O9 2.094(7) 4_556 ?
Ni2 O12 2.048(7) 3_455 ?
Ni2 O7 2.057(7) . ?
Ni2 N3 2.080(10) . ?
Ni2 N1 2.087(10) . ?
Ni2 O4 2.090(8) . ?
Ni2 O3 2.104(8) . ?
Ni3 O5 2.063(7) 2_656 ?
Ni3 O5 2.063(7) . ?
Ni3 N7 2.077(10) . ?
Ni3 N7 2.077(10) 2_656 ?
Ni3 O10 2.096(7) 2_656 ?
Ni3 O10 2.096(7) . ?
C1 C6 1.37(2) . ?
C1 C2 1.42(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.525(19) . ?
C7 C8 1.520(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.453(17) . ?
C8 C9 1.538(17) . ?
C8 H8 1.0000 . ?
C9 O2 1.219(16) . ?
C9 O1 1.316(16) . ?
C10 O3 1.246(14) . ?
C10 N2 1.311(16) . ?
C10 C11 1.502(19) . ?
C11 N1 1.469(14) . ?
C11 C12 1.538(17) . ?
C11 H11 1.0000 . ?
C12 C13 1.49(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.372(12) . ?
C13 C14 1.378(9) . ?
C14 C15 1.379(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.38(2) . ?
C19 C20 1.39(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.44(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.41(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(19) . ?
C25 C26 1.489(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.463(16) . ?
C26 C27 1.528(15) . ?
C26 H26 1.0000 . ?
C27 O6 1.235(15) . ?
C27 O5 1.291(15) . ?
C28 O4 1.266(14) . ?
C28 N4 1.316(16) . ?
C28 C29 1.504(19) . ?
C29 N3 1.483(14) . ?
C29 C30 1.546(16) . ?
C29 H29 1.0000 . ?
C30 C31 1.508(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.34(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.43(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.29(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.363(19) . ?
C37 C38 1.40(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.32(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.36(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.39(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.518(18) . ?
C43 C44 1.535(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.437(16) . ?
C44 C45 1.503(16) . ?
C44 H44 1.0000 . ?
C45 O8 1.236(14) . ?
C45 O7 1.286(15) . ?
C46 O9 1.247(13) . ?
C46 N5 1.314(16) . ?
C46 C47 1.486(18) . ?
C47 N6 1.477(14) . ?
C47 C48 1.535(16) . ?
C47 H47 1.0000 . ?
C48 C49 1.49(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.37(2) . ?
C49 C54 1.39(2) . ?
C50 C51 1.33(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.33(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.37(2) . ?
C55 C56 1.40(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.34(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.36(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.37(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.509(19) . ?
C61 C62 1.512(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N8 1.465(16) . ?
C62 C63 1.532(17) . ?
C62 H62 1.0000 . ?
C63 O11 1.223(14) . ?
C63 O12 1.296(15) . ?
C64 O10 1.259(14) . ?
C64 N8 1.339(16) . ?
C64 C65 1.494(18) . ?
C65 N7 1.470(15) . ?
C65 C66 1.564(16) . ?
C65 H65 1.0000 . ?
C66 C67 1.52(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.353(11) . ?
C67 C72 1.367(9) . ?
C68 C69 1.355(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.360(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.359(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.367(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
N8 H8A 0.8800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C1 C6 C7 -180.0(14) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C4 C5 C6 C7 178.0(16) . . . . ?
C1 C6 C7 C8 -132.9(13) . . . . ?
C5 C6 C7 C8 48.1(18) . . . . ?
C6 C7 C8 N2 173.2(10) . . . . ?
C6 C7 C8 C9 53.1(15) . . . . ?
N2 C8 C9 O2 117.7(15) . . . . ?
C7 C8 C9 O2 -119.2(14) . . . . ?
N2 C8 C9 O1 -54.5(14) . . . . ?
C7 C8 C9 O1 68.6(15) . . . . ?
O3 C10 C11 N1 -35.1(15) . . . . ?
N2 C10 C11 N1 148.2(11) . . . . ?
O3 C10 C11 C12 87.5(14) . . . . ?
N2 C10 C11 C12 -89.2(13) . . . . ?
N1 C11 C12 C13 -59.8(14) . . . . ?
C10 C11 C12 C13 179.3(10) . . . . ?
C11 C12 C13 C18 98.7(17) . . . . ?
C11 C12 C13 C14 -77.7(18) . . . . ?
C18 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C15 178.4(18) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C17 -3(4) . . . . ?
C15 C16 C17 C18 1(4) . . . . ?
C14 C13 C18 C17 -4(3) . . . . ?
C12 C13 C18 C17 179.9(17) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C24 C19 C20 C21 6(3) . . . . ?
C19 C20 C21 C22 -7(3) . . . . ?
C20 C21 C22 C23 5(3) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C20 C19 C24 C23 -2(2) . . . . ?
C20 C19 C24 C25 177.6(16) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C22 C23 C24 C25 -179.8(16) . . . . ?
C19 C24 C25 C26 48.7(18) . . . . ?
C23 C24 C25 C26 -131.8(13) . . . . ?
C24 C25 C26 N4 172.5(10) . . . . ?
C24 C25 C26 C27 53.2(14) . . . . ?
N4 C26 C27 O6 116.3(13) . . . . ?
C25 C26 C27 O6 -121.2(13) . . . . ?
N4 C26 C27 O5 -56.7(13) . . . . ?
C25 C26 C27 O5 65.8(14) . . . . ?
O4 C28 C29 N3 -32.7(14) . . . . ?
N4 C28 C29 N3 148.3(10) . . . . ?
O4 C28 C29 C30 87.1(13) . . . . ?
N4 C28 C29 C30 -91.9(13) . . . . ?
N3 C29 C30 C31 -62.4(13) . . . . ?
C28 C29 C30 C31 178.8(10) . . . . ?
C29 C30 C31 C36 105.2(16) . . . . ?
C29 C30 C31 C32 -75.0(18) . . . . ?
C36 C31 C32 C33 -1(3) . . . . ?
C30 C31 C32 C33 178.9(16) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 4(4) . . . . ?
C33 C34 C35 C36 -6(5) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
C30 C31 C36 C35 178.7(18) . . . . ?
C34 C35 C36 C31 5(4) . . . . ?
C42 C37 C38 C39 3(3) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 C41 -4(3) . . . . ?
C39 C40 C41 C42 5(3) . . . . ?
C38 C37 C42 C41 -2(2) . . . . ?
C38 C37 C42 C43 179.7(15) . . . . ?
C40 C41 C42 C37 -2(2) . . . . ?
C40 C41 C42 C43 176.4(16) . . . . ?
C37 C42 C43 C44 -130.7(14) . . . . ?
C41 C42 C43 C44 51.4(17) . . . . ?
C42 C43 C44 N5 173.5(10) . . . . ?
C42 C43 C44 C45 52.6(14) . . . . ?
N5 C44 C45 O8 115.7(14) . . . . ?
C43 C44 C45 O8 -121.6(14) . . . . ?
N5 C44 C45 O7 -55.3(14) . . . . ?
C43 C44 C45 O7 67.4(14) . . . . ?
O9 C46 C47 N6 -35.9(14) . . . . ?
N5 C46 C47 N6 148.9(10) . . . . ?
O9 C46 C47 C48 86.2(13) . . . . ?
N5 C46 C47 C48 -89.0(13) . . . . ?
N6 C47 C48 C49 -60.0(15) . . . . ?
C46 C47 C48 C49 179.1(11) . . . . ?
C47 C48 C49 C50 101.3(19) . . . . ?
C47 C48 C49 C54 -73.6(19) . . . . ?
C54 C49 C50 C51 -1(3) . . . . ?
C48 C49 C50 C51 -177(2) . . . . ?
C49 C50 C51 C52 0(5) . . . . ?
C50 C51 C52 C53 0(5) . . . . ?
C51 C52 C53 C54 2(5) . . . . ?
C50 C49 C54 C53 3(3) . . . . ?
C48 C49 C54 C53 178.1(19) . . . . ?
C52 C53 C54 C49 -3(4) . . . . ?
C60 C55 C56 C57 4(4) . . . . ?
C55 C56 C57 C58 -8(4) . . . . ?
C56 C57 C58 C59 8(4) . . . . ?
C57 C58 C59 C60 -4(3) . . . . ?
C58 C59 C60 C55 0(3) . . . . ?
C58 C59 C60 C61 -179.3(16) . . . . ?
C56 C55 C60 C59 0(3) . . . . ?
C56 C55 C60 C61 179.5(19) . . . . ?
C59 C60 C61 C62 -132.0(15) . . . . ?
C55 C60 C61 C62 48.3(18) . . . . ?
C60 C61 C62 N8 171.1(10) . . . . ?
C60 C61 C62 C63 52.2(15) . . . . ?
N8 C62 C63 O11 117.8(14) . . . . ?
C61 C62 C63 O11 -119.4(14) . . . . ?
N8 C62 C63 O12 -56.1(14) . . . . ?
C61 C62 C63 O12 66.7(15) . . . . ?
O10 C64 C65 N7 -33.2(14) . . . . ?
N8 C64 C65 N7 149.8(10) . . . . ?
O10 C64 C65 C66 86.3(13) . . . . ?
N8 C64 C65 C66 -90.7(13) . . . . ?
N7 C65 C66 C67 -62.2(14) . . . . ?
C64 C65 C66 C67 -179.8(10) . . . . ?
C65 C66 C67 C68 102.6(17) . . . . ?
C65 C66 C67 C72 -76.9(17) . . . . ?
C72 C67 C68 C69 2(3) . . . . ?
C66 C67 C68 C69 -177.6(16) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C69 C70 C71 C72 2(3) . . . . ?
C68 C67 C72 C71 -1(3) . . . . ?
C66 C67 C72 C71 179.0(15) . . . . ?
C70 C71 C72 C67 -1(3) . . . . ?
C10 C11 N1 Ni2 29.5(11) . . . . ?
C12 C11 N1 Ni2 -92.4(11) . . . . ?
O3 C10 N2 C8 1.5(19) . . . . ?
C11 C10 N2 C8 178.1(11) . . . . ?
C7 C8 N2 C10 72.4(14) . . . . ?
C9 C8 N2 C10 -163.8(11) . . . . ?
C28 C29 N3 Ni2 27.7(11) . . . . ?
C30 C29 N3 Ni2 -91.6(10) . . . . ?
O4 C28 N4 C26 -0.4(18) . . . . ?
C29 C28 N4 C26 178.5(10) . . . . ?
C25 C26 N4 C28 72.6(14) . . . . ?
C27 C26 N4 C28 -163.6(11) . . . . ?
O9 C46 N5 C44 3.2(19) . . . . ?
C47 C46 N5 C44 178.3(10) . . . . ?
C45 C44 N5 C46 -166.0(11) . . . . ?
C43 C44 N5 C46 70.3(14) . . . . ?
C46 C47 N6 Ni1 29.8(10) . . . 3_445 ?
C48 C47 N6 Ni1 -93.4(11) . . . 3_445 ?
C64 C65 N7 Ni3 28.0(11) . . . . ?
C66 C65 N7 Ni3 -90.5(11) . . . . ?
O10 C64 N8 C62 1.7(18) . . . . ?
C65 C64 N8 C62 178.6(10) . . . . ?
C61 C62 N8 C64 71.3(14) . . . . ?
C63 C62 N8 C64 -164.8(11) . . . . ?
O2 C9 O1 Ni1 -14.3(19) . . . . ?
C8 C9 O1 Ni1 157.5(8) . . . . ?
N2 C10 O3 Ni2 -162.7(10) . . . . ?
C11 C10 O3 Ni2 20.8(13) . . . . ?
N4 C28 O4 Ni2 -161.4(9) . . . . ?
C29 C28 O4 Ni2 19.7(13) . . . . ?
O6 C27 O5 Ni3 -15.4(18) . . . . ?
C26 C27 O5 Ni3 157.0(8) . . . . ?
O8 C45 O7 Ni2 -14.4(19) . . . . ?
C44 C45 O7 Ni2 156.0(8) . . . . ?
N5 C46 O9 Ni1 -163.1(9) . . . 3_445 ?
C47 C46 O9 Ni1 22.0(12) . . . 3_445 ?
N8 C64 O10 Ni3 -163.2(9) . . . . ?
C65 C64 O10 Ni3 20.1(13) . . . . ?
O11 C63 O12 Ni2 -15.7(19) . . . 3_545 ?
C62 C63 O12 Ni2 157.7(8) . . . 3_545 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.749 0.000 741 182 ' '
2 0.500 0.249 0.000 741 182 ' '
3 0.206 0.250 0.368 13 0 ' '
4 0.706 0.750 0.368 13 0 ' '
5 0.294 0.750 0.631 13 0 ' '
6 0.794 0.250 0.631 13 0 ' '
