#------------------------------------------------------------------------------
#$Date: 2020-07-11 01:47:04 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135111.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_4135111
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                 117.110(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.292(8)
_cell_length_b                   23.257(8)
_cell_length_c                   16.959(6)
_cell_measurement_reflns_used    8541
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.51
_cell_volume                     8177(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22097
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15697
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²+49.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                10667
_reflns_number_total             15697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05845_si_005.cif
_cod_data_source_block           C2_296K
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4135111
_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   0.926
_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 1.31728(7) 0.500000 0.0204(4) Uani 1 2 d S T P . .
Ni2 Ni 0.31705(5) 1.00008(7) 0.49971(8) 0.0201(3) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.68282(7) 0.500000 0.0196(4) Uani 1 2 d S T P . .
C1 C 0.2645(7) 1.2438(6) 0.2086(9) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.248852 1.261956 0.243717 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2481(10) 1.2648(8) 0.1242(13) 0.077(5) Uani 1 1 d . . . . .
H2 H 0.222858 1.297755 0.105049 0.093 Uiso 1 1 calc R U . . .
C3 C 0.2672(11) 1.2391(9) 0.0694(12) 0.084(6) Uani 1 1 d . . . . .
H3 H 0.253489 1.252938 0.012154 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3080(10) 1.1914(10) 0.0992(12) 0.082(6) Uani 1 1 d . . . . .
H4 H 0.323245 1.174402 0.062758 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3260(8) 1.1693(7) 0.1842(11) 0.059(4) Uani 1 1 d . . . . .
H5 H 0.352341 1.136972 0.203631 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3039(6) 1.1964(5) 0.2406(9) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.3210(5) 1.1749(5) 0.3335(8) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.295946 1.140666 0.328718 0.043 Uiso 1 1 calc R U . . .
H7B H 0.308629 1.203992 0.363843 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3934(5) 1.1608(4) 0.3905(8) 0.028(2) Uani 1 1 d . U . . .
H8 H 0.404820 1.127376 0.365232 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4378(6) 1.2120(5) 0.3963(8) 0.027(2) Uani 1 1 d . U . . .
C10 C 0.3904(5) 1.0981(5) 0.5053(8) 0.022(2) Uani 1 1 d . U . . .
C11 C 0.4100(5) 1.0903(4) 0.6013(8) 0.026(2) Uani 1 1 d . U . . .
H11 H 0.411929 1.127875 0.628715 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4769(5) 1.0608(5) 0.6478(9) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.474483 1.023879 0.619786 0.048 Uiso 1 1 calc R U . . .
H12B H 0.508100 1.084198 0.639393 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4998(6) 1.0516(6) 0.7439(9) 0.045(3) Uani 1 1 d . U . . .
C14 C 0.5259(8) 1.0981(7) 0.8025(10) 0.060(3) Uani 1 1 d . U . . .
H14 H 0.529698 1.133859 0.780771 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5463(10) 1.0911(9) 0.8936(13) 0.087(5) Uani 1 1 d . U . . .
H15 H 0.561658 1.122248 0.931969 0.105 Uiso 1 1 calc R U . . .
C16 C 0.5430(12) 1.0370(10) 0.9253(14) 0.101(5) Uani 1 1 d . U . . .
H16 H 0.559430 1.030567 0.985832 0.121 Uiso 1 1 calc R U . . .
C17 C 0.5139(10) 0.9906(9) 0.8631(12) 0.093(5) Uani 1 1 d . U . . .
H17 H 0.508401 0.954928 0.883330 0.111 Uiso 1 1 calc R U . . .
C18 C 0.4949(8) 0.9985(10) 0.7776(10) 0.068(3) Uani 1 1 d . U . . .
H18 H 0.477904 0.967556 0.739019 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5347(7) 0.8290(7) 0.8132(10) 0.057(4) Uani 1 1 d . . . . .
H19 H 0.547971 0.861101 0.793075 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5736(9) 0.8090(9) 0.8965(11) 0.078(5) Uani 1 1 d . . . . .
H20 H 0.611034 0.829069 0.932241 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5585(9) 0.7589(8) 0.9297(10) 0.065(4) Uani 1 1 d . . . . .
H21 H 0.586249 0.743529 0.984699 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5003(11) 0.7342(8) 0.8755(12) 0.080(6) Uani 1 1 d . . . . .
H22 H 0.487603 0.702084 0.896408 0.097 Uiso 1 1 calc R U . . .
C23 C 0.4581(7) 0.7547(6) 0.7891(9) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.419325 0.736131 0.754614 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4760(6) 0.8033(5) 0.7571(8) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.4320(5) 0.8261(5) 0.6653(8) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.411639 0.861127 0.671289 0.042 Uiso 1 1 calc R U . . .
H25B H 0.398138 0.798182 0.634649 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4655(5) 0.8389(4) 0.6086(7) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.494405 0.871831 0.634298 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5056(5) 0.7880(5) 0.6024(8) 0.026(2) Uani 1 1 d . . . . .
C28 C 0.3873(5) 0.9020(5) 0.4947(7) 0.023(2) Uani 1 1 d . . . . .
C29 C 0.3431(5) 0.9102(4) 0.3968(7) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.326902 0.872880 0.368431 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3797(6) 0.9410(5) 0.3520(8) 0.037(3) Uani 1 1 d . . . . .
H30A H 0.394890 0.977950 0.380487 0.044 Uiso 1 1 calc R U . . .
H30B H 0.417129 0.918286 0.361219 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3389(6) 0.9504(4) 0.2538(8) 0.042(3) Uani 1 1 d D U . . .
C32 C 0.3222(7) 0.9065(6) 0.1944(8) 0.058(3) Uani 1 1 d D U . . .
H32 H 0.337295 0.869740 0.215289 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2845(8) 0.9137(6) 0.1058(9) 0.068(4) Uani 1 1 d D U . . .
H33 H 0.276070 0.883046 0.066885 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2596(10) 0.9667(5) 0.0753(12) 0.085(5) Uani 1 1 d D U . . .
H34 H 0.232268 0.972499 0.015401 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2751(9) 1.0110(7) 0.1336(8) 0.082(4) Uani 1 1 d D U . . .
H35 H 0.258675 1.047412 0.112996 0.098 Uiso 1 1 calc R U . . .
C36 C 0.3141(7) 1.0032(6) 0.2216(8) 0.062(3) Uani 1 1 d D U . . .
H36 H 0.323993 1.034270 0.260077 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3405(6) 0.8616(6) 0.7879(9) 0.046(3) Uani 1 1 d . U . . .
H37 H 0.346708 0.833728 0.753132 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3899(8) 0.8746(9) 0.8709(12) 0.072(4) Uani 1 1 d . U . . .
H38 H 0.430150 0.857761 0.889156 0.087 Uiso 1 1 calc R U . . .
C39 C 0.3809(8) 0.9099(8) 0.9239(12) 0.071(4) Uani 1 1 d . U . . .
H39 H 0.414189 0.916428 0.980442 0.085 Uiso 1 1 calc R U . . .
C40 C 0.3212(9) 0.9386(8) 0.8966(11) 0.067(4) Uani 1 1 d . U . . .
H40 H 0.314648 0.963365 0.934794 0.081 Uiso 1 1 calc R U . . .
C41 C 0.2737(7) 0.9289(7) 0.8134(9) 0.051(3) Uani 1 1 d . U . . .
H41 H 0.234866 0.948720 0.793819 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2818(6) 0.8899(5) 0.7565(8) 0.036(2) Uani 1 1 d . U . . .
C43 C 0.2278(6) 0.8763(5) 0.6638(7) 0.032(2) Uani 1 1 d . . . . .
H43A H 0.194700 0.854189 0.669764 0.038 Uiso 1 1 calc R U . . .
H43B H 0.245271 0.852582 0.632835 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1967(5) 0.9300(4) 0.6076(7) 0.025(2) Uani 1 1 d . . . . .
H44 H 0.172214 0.950238 0.633297 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2458(5) 0.9715(5) 0.6034(8) 0.028(3) Uani 1 1 d . . . . .
C46 C 0.0950(5) 0.8887(5) 0.4940(8) 0.0243(17) Uani 1 1 d . U . . .
C47 C 0.0558(5) 0.8769(4) 0.3969(7) 0.0264(19) Uani 1 1 d . U . . .
H47 H 0.084290 0.870047 0.369603 0.032 Uiso 1 1 calc R U . . .
C48 C 0.0110(6) 0.9277(5) 0.3518(8) 0.036(3) Uani 1 1 d . . . . .
H48A H -0.016847 0.934093 0.379489 0.043 Uiso 1 1 calc R U . . .
H48B H 0.036723 0.962128 0.360212 0.043 Uiso 1 1 calc R U . . .
C49 C -0.0300(7) 0.9176(7) 0.2539(9) 0.049(3) Uani 1 1 d . U . . .
C50 C -0.0967(8) 0.9016(9) 0.2190(11) 0.065(4) Uani 1 1 d . U . . .
H50 H -0.115877 0.899117 0.256534 0.078 Uiso 1 1 calc R U . . .
C51 C -0.1317(10) 0.8903(10) 0.1317(13) 0.088(5) Uani 1 1 d . U . . .
H51 H -0.174772 0.879869 0.109716 0.106 Uiso 1 1 calc R U . . .
C52 C -0.1058(10) 0.8936(11) 0.0768(13) 0.092(5) Uani 1 1 d . U . . .
H52 H -0.131127 0.884951 0.017311 0.110 Uiso 1 1 calc R U . . .
C53 C -0.0425(10) 0.9095(10) 0.1050(12) 0.084(4) Uani 1 1 d . U . . .
H53 H -0.025651 0.912820 0.064984 0.101 Uiso 1 1 calc R U . . .
C54 C -0.0045(8) 0.9205(8) 0.1942(10) 0.062(3) Uani 1 1 d . U . . .
H54 H 0.038676 0.930051 0.214393 0.075 Uiso 1 1 calc R U . . .
C55 C 0.5683(8) 0.5662(7) 0.1902(9) 0.058(4) Uani 1 1 d . . . . .
H55 H 0.544055 0.545727 0.211589 0.070 Uiso 1 1 calc R U . . .
C56 C 0.5612(11) 0.5547(10) 0.1102(12) 0.093(7) Uani 1 1 d . . . . .
H56 H 0.529377 0.529019 0.074482 0.111 Uiso 1 1 calc R U . . .
C57 C 0.5997(10) 0.5797(11) 0.0787(12) 0.093(8) Uani 1 1 d . . . . .
H57 H 0.597740 0.568178 0.025013 0.112 Uiso 1 1 calc R U . . .
C58 C 0.6410(9) 0.6220(10) 0.1281(12) 0.075(5) Uani 1 1 d . . . . .
H58 H 0.664856 0.641865 0.105386 0.090 Uiso 1 1 calc R U . . .
C59 C 0.6481(6) 0.6359(7) 0.2109(9) 0.049(3) Uani 1 1 d . . . . .
H59 H 0.677686 0.663704 0.244907 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6106(6) 0.6078(6) 0.2432(8) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.6190(5) 0.6225(5) 0.3350(8) 0.033(3) Uani 1 1 d . . . . .
H61A H 0.582231 0.644979 0.329284 0.040 Uiso 1 1 calc R U . . .
H61B H 0.657210 0.646169 0.364932 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6255(5) 0.5690(5) 0.3930(7) 0.027(2) Uani 1 1 d . . . . .
H62 H 0.584083 0.548697 0.367694 0.032 Uiso 1 1 calc R U . . .
C63 C 0.6773(5) 0.5276(5) 0.3970(8) 0.023(2) Uani 1 1 d . . . . .
C64 C 0.6005(5) 0.6111(4) 0.5059(7) 0.0206(16) Uani 1 1 d . U . . .
C65 C 0.6242(5) 0.6230(4) 0.6031(7) 0.0248(18) Uani 1 1 d . U . . .
H65 H 0.670905 0.629310 0.631562 0.030 Uiso 1 1 calc R U . . .
C66 C 0.6080(6) 0.5705(5) 0.6471(9) 0.038(3) Uani 1 1 d . . . . .
H66A H 0.561800 0.564032 0.617836 0.046 Uiso 1 1 calc R U . . .
H66B H 0.628655 0.536327 0.638978 0.046 Uiso 1 1 calc R U . . .
C67 C 0.6298(6) 0.5795(5) 0.7430(9) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.5879(8) 0.5961(8) 0.7760(11) 0.057(4) Uani 1 1 d . . . . .
H68 H 0.544036 0.599583 0.738041 0.068 Uiso 1 1 calc R U . . .
C69 C 0.6107(9) 0.6073(10) 0.8640(11) 0.077(6) Uani 1 1 d . . . . .
H69 H 0.581229 0.618075 0.884180 0.092 Uiso 1 1 calc R U . . .
C70 C 0.6740(11) 0.6035(11) 0.9241(12) 0.091(7) Uani 1 1 d . . . . .
H70 H 0.687407 0.612464 0.983408 0.109 Uiso 1 1 calc R U . . .
C71 C 0.7178(10) 0.5862(8) 0.8950(12) 0.074(5) Uani 1 1 d . . . . .
H71 H 0.761244 0.581615 0.934510 0.089 Uiso 1 1 calc R U . . .
C72 C 0.6951(7) 0.5756(7) 0.8045(10) 0.054(4) Uani 1 1 d . . . . .
H72 H 0.724701 0.565524 0.784142 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3605(4) 1.0545(4) 0.6084(6) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.330714 1.076933 0.611612 0.034 Uiso 1 1 calc R U . . .
H1B H 0.378576 1.033617 0.657781 0.034 Uiso 1 1 calc R U . . .
N2 N 0.4072(4) 1.1481(4) 0.4816(7) 0.031(2) Uani 1 1 d . U . . .
H2A H 0.426739 1.173634 0.521677 0.037 Uiso 1 1 calc R U . . .
N3 N 0.2882(4) 0.9472(4) 0.3893(6) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.255620 0.925035 0.384631 0.036 Uiso 1 1 calc R U . . .
H3B H 0.274390 0.968682 0.340608 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4201(5) 0.8530(4) 0.5179(7) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.414030 0.828291 0.477076 0.039 Uiso 1 1 calc R U . . .
N5 N 0.1530(4) 0.9144(4) 0.5175(7) 0.029(2) Uani 1 1 d . U . . .
H5A H 0.164248 0.921574 0.476710 0.034 Uiso 1 1 calc R U . . .
N6 N 0.0186(4) 0.8244(4) 0.3915(7) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.040582 0.793714 0.389186 0.037 Uiso 1 1 calc R U . . .
H6B H -0.018607 0.825248 0.341987 0.037 Uiso 1 1 calc R U . . .
N7 N 0.5912(4) 0.6754(4) 0.6111(6) 0.029(2) Uani 1 1 d . . . . .
H7C H 0.614910 0.706190 0.614822 0.035 Uiso 1 1 calc R U . . .
H7D H 0.586425 0.673500 0.660280 0.035 Uiso 1 1 calc R U . . .
N8 N 0.6417(4) 0.5851(4) 0.4830(7) 0.0282(19) Uani 1 1 d . U . . .
H8A H 0.679792 0.577471 0.523838 0.034 Uiso 1 1 calc R U . . .
O1 O 0.4300(3) 1.2555(3) 0.4403(5) 0.0269(16) Uani 1 1 d . U . . .
O2 O 0.4786(5) 1.2075(4) 0.3700(7) 0.045(2) Uani 1 1 d . U . . .
O3 O 0.3603(3) 1.0595(3) 0.4490(5) 0.0265(16) Uani 1 1 d . U . . .
O4 O 0.3941(3) 0.9414(3) 0.5499(5) 0.0267(16) Uani 1 1 d . . . . .
O5 O 0.4691(3) 0.7446(3) 0.5598(5) 0.0242(15) Uani 1 1 d . . . . .
O6 O 0.5646(4) 0.7929(4) 0.6295(6) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.2757(3) 0.9495(3) 0.5601(5) 0.0254(16) Uani 1 1 d . . . . .
O8 O 0.2495(4) 1.0216(4) 0.6277(7) 0.039(2) Uani 1 1 d . . . . .
O9 O 0.0755(3) 0.8778(3) 0.5494(5) 0.0240(14) Uani 1 1 d . U . . .
O10 O 0.5422(3) 0.6225(3) 0.4497(5) 0.0258(15) Uani 1 1 d . U . . .
O11 O 0.6646(4) 0.4779(4) 0.3717(7) 0.040(2) Uani 1 1 d . . . . .
O12 O 0.7356(3) 0.5506(3) 0.4406(5) 0.0248(16) Uani 1 1 d . . . . .
O13 O 0.2599(5) 0.8375(4) 0.4784(9) 0.060(3) Uani 1 1 d . . . . .
O14 O 0.1562(5) 0.7658(5) 0.4775(12) 0.096(5) Uani 1 1 d . . . . .
O15 O 0.2275(5) 0.6629(4) 0.4807(9) 0.058(3) Uani 1 1 d . . . . .
O16 O 0.3305(5) 0.7338(4) 0.4796(8) 0.061(3) 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 91.6(4) 2_656 . ?
O1 Ni1 N6 93.3(3) 2_656 4_556 ?
O1 Ni1 N6 93.0(3) . 4_556 ?
O1 Ni1 N6 93.0(3) 2_656 3 ?
O1 Ni1 N6 93.3(3) . 3 ?
N6 Ni1 N6 170.9(5) 4_556 3 ?
O1 Ni1 O9 86.6(3) 2_656 3 ?
O1 Ni1 O9 172.9(3) . 3 ?
N6 Ni1 O9 93.9(3) 4_556 3 ?
N6 Ni1 O9 80.0(3) 3 3 ?
O1 Ni1 O9 173.0(3) 2_656 4_556 ?
O1 Ni1 O9 86.6(3) . 4_556 ?
N6 Ni1 O9 80.0(3) 4_556 4_556 ?
N6 Ni1 O9 93.9(3) 3 4_556 ?
O9 Ni1 O9 96.1(4) 3 4_556 ?
O12 Ni2 O7 91.8(3) 3_455 . ?
O12 Ni2 N1 93.0(3) 3_455 . ?
O7 Ni2 N1 93.2(3) . . ?
O12 Ni2 N3 92.9(3) 3_455 . ?
O7 Ni2 N3 94.4(3) . . ?
N1 Ni2 N3 170.2(3) . . ?
O12 Ni2 O4 173.6(3) 3_455 . ?
O7 Ni2 O4 86.3(3) . . ?
N1 Ni2 O4 93.2(3) . . ?
N3 Ni2 O4 81.2(3) . . ?
O12 Ni2 O3 86.1(3) 3_455 . ?
O7 Ni2 O3 173.1(3) . . ?
N1 Ni2 O3 80.4(3) . . ?
N3 Ni2 O3 92.2(3) . . ?
O4 Ni2 O3 96.4(3) . . ?
O5 Ni3 O5 92.0(4) 2_656 . ?
O5 Ni3 O10 173.5(3) 2_656 2_656 ?
O5 Ni3 O10 86.2(3) . 2_656 ?
O5 Ni3 O10 86.2(3) 2_656 . ?
O5 Ni3 O10 173.5(3) . . ?
O10 Ni3 O10 96.3(4) 2_656 . ?
O5 Ni3 N7 93.0(3) 2_656 2_656 ?
O5 Ni3 N7 93.5(3) . 2_656 ?
O10 Ni3 N7 80.9(3) 2_656 2_656 ?
O10 Ni3 N7 92.8(3) . 2_656 ?
O5 Ni3 N7 93.5(3) 2_656 . ?
O5 Ni3 N7 93.0(3) . . ?
O10 Ni3 N7 92.8(3) 2_656 . ?
O10 Ni3 N7 80.9(3) . . ?
N7 Ni3 N7 170.6(5) 2_656 . ?
C6 C1 C2 120.5(15) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 122.3(18) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.3(16) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.0(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.8(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.0(13) . . ?
C1 C6 C7 118.9(12) . . ?
C5 C6 C7 123.1(12) . . ?
C6 C7 C8 114.4(10) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C7 110.8(9) . . ?
N2 C8 C9 105.6(9) . . ?
C7 C8 C9 112.4(9) . . ?
N2 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
O2 C9 O1 127.0(10) . . ?
O2 C9 C8 121.1(10) . . ?
O1 C9 C8 111.5(9) . . ?
O3 C10 N2 121.7(11) . . ?
O3 C10 C11 121.9(9) . . ?
N2 C10 C11 116.4(9) . . ?
N1 C11 C10 107.3(8) . . ?
N1 C11 C12 110.5(9) . . ?
C10 C11 C12 110.2(9) . . ?
N1 C11 H11 109.6 . . ?
C10 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
C13 C12 C11 113.5(10) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 118.9(14) . . ?
C18 C13 C12 121.7(13) . . ?
C14 C13 C12 119.4(13) . . ?
C15 C14 C13 120.6(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 118.9(19) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.0(19) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 121.7(19) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C24 122.8(15) . . ?
C20 C19 H19 118.6 . . ?
C24 C19 H19 118.6 . . ?
C19 C20 C21 121.9(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 115.5(15) . . ?
C22 C21 H21 122.3 . . ?
C20 C21 H21 122.3 . . ?
C21 C22 C23 123.8(15) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C22 118.9(14) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C19 C24 C23 117.0(13) . . ?
C19 C24 C25 123.0(12) . . ?
C23 C24 C25 120.0(11) . . ?
C24 C25 C26 114.6(9) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N4 C26 C25 112.1(9) . . ?
N4 C26 C27 105.9(9) . . ?
C25 C26 C27 113.2(9) . . ?
N4 C26 H26 108.5 . . ?
C25 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
O6 C27 O5 127.4(10) . . ?
O6 C27 C26 120.5(10) . . ?
O5 C27 C26 111.8(9) . . ?
O4 C28 N4 122.8(11) . . ?
O4 C28 C29 120.8(10) . . ?
N4 C28 C29 116.4(10) . . ?
N3 C29 C28 107.1(8) . . ?
N3 C29 C30 109.3(8) . . ?
C28 C29 C30 110.1(9) . . ?
N3 C29 H29 110.1 . . ?
C28 C29 H29 110.1 . . ?
C30 C29 H29 110.1 . . ?
C31 C30 C29 113.4(10) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 117.0(13) . . ?
C36 C31 C30 120.8(10) . . ?
C32 C31 C30 122.1(10) . . ?
C33 C32 C31 123.1(13) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C34 C33 C32 118.8(15) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 118.9(15) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.4(15) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.7(14) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 120.2(14) . . ?
C38 C37 H37 119.9 . . ?
C42 C37 H37 119.9 . . ?
C39 C38 C37 121.3(17) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.9(16) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.5(15) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C42 121.4(15) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 117.6(12) . . ?
C37 C42 C43 120.0(11) . . ?
C41 C42 C43 122.4(12) . . ?
C42 C43 C44 113.7(9) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N5 C44 C45 106.9(9) . . ?
N5 C44 C43 110.9(9) . . ?
C45 C44 C43 113.0(9) . . ?
N5 C44 H44 108.6 . . ?
C45 C44 H44 108.6 . . ?
C43 C44 H44 108.6 . . ?
O8 C45 O7 125.5(11) . . ?
O8 C45 C44 121.6(11) . . ?
O7 C45 C44 112.2(10) . . ?
O9 C46 N5 121.7(11) . . ?
O9 C46 C47 122.8(10) . . ?
N5 C46 C47 115.4(9) . . ?
N6 C47 C46 105.5(9) . . ?
N6 C47 C48 111.2(9) . . ?
C46 C47 C48 110.0(9) . . ?
N6 C47 H47 110.0 . . ?
C46 C47 H47 110.0 . . ?
C48 C47 H47 110.0 . . ?
C49 C48 C47 111.9(11) . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C54 C49 C50 117.0(14) . . ?
C54 C49 C48 121.9(13) . . ?
C50 C49 C48 121.0(12) . . ?
C51 C50 C49 119.9(17) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 121(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 122(2) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C54 118.7(18) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C49 121.0(17) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C56 C55 C60 122.0(16) . . ?
C56 C55 H55 119.0 . . ?
C60 C55 H55 119.0 . . ?
C55 C56 C57 121.4(18) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C58 118.2(17) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C57 C58 C59 121.2(16) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C60 119.3(14) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C55 C60 C59 117.6(13) . . ?
C55 C60 C61 123.1(11) . . ?
C59 C60 C61 119.3(12) . . ?
C60 C61 C62 113.6(10) . . ?
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 C63 107.3(9) . . ?
N8 C62 C61 111.4(9) . . ?
C63 C62 C61 112.5(9) . . ?
N8 C62 H62 108.5 . . ?
C63 C62 H62 108.5 . . ?
C61 C62 H62 108.5 . . ?
O11 C63 O12 126.9(10) . . ?
O11 C63 C62 121.5(10) . . ?
O12 C63 C62 111.0(9) . . ?
O10 C64 N8 122.4(10) . . ?
O10 C64 C65 120.8(8) . . ?
N8 C64 C65 116.7(9) . . ?
N7 C65 C64 107.8(8) . . ?
N7 C65 C66 110.5(8) . . ?
C64 C65 C66 109.4(9) . . ?
N7 C65 H65 109.7 . . ?
C64 C65 H65 109.7 . . ?
C66 C65 H65 109.7 . . ?
C67 C66 C65 112.2(10) . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C72 116.4(14) . . ?
C68 C67 C66 122.2(13) . . ?
C72 C67 C66 121.3(11) . . ?
C69 C68 C67 120.1(15) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 123.9(17) . . ?
C70 C69 H69 118.1 . . ?
C68 C69 H69 118.1 . . ?
C69 C70 C71 118.4(18) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 H70 120.8 . . ?
C70 C71 C72 118.2(18) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
C71 C72 C67 123.0(14) . . ?
C71 C72 H72 118.5 . . ?
C67 C72 H72 118.5 . . ?
C11 N1 Ni2 110.8(7) . . ?
C11 N1 H1A 109.5 . . ?
Ni2 N1 H1A 109.5 . . ?
C11 N1 H1B 109.5 . . ?
Ni2 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C10 N2 C8 122.5(9) . . ?
C10 N2 H2A 118.8 . . ?
C8 N2 H2A 118.8 . . ?
C29 N3 Ni2 110.5(7) . . ?
C29 N3 H3A 109.6 . . ?
Ni2 N3 H3A 109.6 . . ?
C29 N3 H3B 109.6 . . ?
Ni2 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C28 N4 C26 123.4(10) . . ?
C28 N4 H4A 118.3 . . ?
C26 N4 H4A 118.3 . . ?
C46 N5 C44 123.2(9) . . ?
C46 N5 H5A 118.4 . . ?
C44 N5 H5A 118.4 . . ?
C47 N6 Ni1 111.3(7) . 3_445 ?
C47 N6 H6A 109.4 . . ?
Ni1 N6 H6A 109.4 3_445 . ?
C47 N6 H6B 109.4 . . ?
Ni1 N6 H6B 109.4 3_445 . ?
H6A N6 H6B 108.0 . . ?
C65 N7 Ni3 109.8(7) . . ?
C65 N7 H7C 109.7 . . ?
Ni3 N7 H7C 109.7 . . ?
C65 N7 H7D 109.7 . . ?
Ni3 N7 H7D 109.7 . . ?
H7C N7 H7D 108.2 . . ?
C64 N8 C62 123.4(9) . . ?
C64 N8 H8A 118.3 . . ?
C62 N8 H8A 118.3 . . ?
C9 O1 Ni1 122.1(6) . . ?
C10 O3 Ni2 111.2(7) . . ?
C28 O4 Ni2 112.0(7) . . ?
C27 O5 Ni3 121.7(6) . . ?
C45 O7 Ni2 122.5(7) . . ?
C46 O9 Ni1 111.3(7) . 3_445 ?
C64 O10 Ni3 111.6(7) . . ?
C63 O12 Ni2 121.4(6) . 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 2.060(7) 2_656 ?
Ni1 O1 2.060(7) . ?
Ni1 N6 2.080(9) 4_556 ?
Ni1 N6 2.080(9) 3 ?
Ni1 O9 2.105(7) 3 ?
Ni1 O9 2.105(7) 4_556 ?
Ni2 O12 2.062(7) 3_455 ?
Ni2 O7 2.065(7) . ?
Ni2 N1 2.079(9) . ?
Ni2 N3 2.080(9) . ?
Ni2 O4 2.103(7) . ?
Ni2 O3 2.110(7) . ?
Ni3 O5 2.067(7) 2_656 ?
Ni3 O5 2.067(7) . ?
Ni3 O10 2.104(7) 2_656 ?
Ni3 O10 2.104(7) . ?
Ni3 N7 2.108(9) 2_656 ?
Ni3 N7 2.108(9) . ?
C1 C6 1.377(19) . ?
C1 C2 1.39(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(18) . ?
C7 C8 1.549(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.457(15) . ?
C8 C9 1.550(14) . ?
C8 H8 0.9800 . ?
C9 O2 1.226(14) . ?
C9 O1 1.319(14) . ?
C10 O3 1.264(13) . ?
C10 N2 1.346(14) . ?
C10 C11 1.489(16) . ?
C11 N1 1.471(13) . ?
C11 C12 1.550(15) . ?
C11 H11 0.9800 . ?
C12 C13 1.480(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.39(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.32(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 C24 1.396(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.41(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.42(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.517(18) . ?
C25 C26 1.520(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.453(15) . ?
C26 C27 1.540(14) . ?
C26 H26 0.9800 . ?
C27 O6 1.239(14) . ?
C27 O5 1.306(14) . ?
C28 O4 1.267(13) . ?
C28 N4 1.326(15) . ?
C28 C29 1.516(16) . ?
C29 N3 1.499(13) . ?
C29 C30 1.551(14) . ?
C29 H29 0.9800 . ?
C30 C31 1.511(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.361(8) . ?
C31 C32 1.362(8) . ?
C32 C33 1.362(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.39(2) . ?
C37 C42 1.387(18) . ?
C37 H37 0.9300 . ?
C38 C39 1.30(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.42(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.399(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.533(17) . ?
C43 C44 1.538(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N5 1.445(15) . ?
C44 C45 1.524(14) . ?
C44 H44 0.9800 . ?
C45 O8 1.227(13) . ?
C45 O7 1.321(14) . ?
C46 O9 1.243(13) . ?
C46 N5 1.359(14) . ?
C46 C47 1.501(16) . ?
C47 N6 1.475(13) . ?
C47 C48 1.532(15) . ?
C47 H47 0.9800 . ?
C48 C49 1.510(19) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.39(2) . ?
C49 C50 1.44(2) . ?
C50 C51 1.35(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.32(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.38(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.32(2) . ?
C55 C60 1.38(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.36(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.38(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.387(18) . ?
C59 H59 0.9300 . ?
C60 C61 1.517(17) . ?
C61 C62 1.549(15) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 N8 1.445(15) . ?
C62 C63 1.522(14) . ?
C62 H62 0.9800 . ?
C63 O11 1.221(12) . ?
C63 O12 1.327(13) . ?
C64 O10 1.282(12) . ?
C64 N8 1.333(13) . ?
C64 C65 1.506(16) . ?
C65 N7 1.480(12) . ?
C65 C66 1.564(14) . ?
C65 H65 0.9800 . ?
C66 C67 1.481(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.383(19) . ?
C67 C72 1.402(19) . ?
C68 C69 1.36(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.36(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.38(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.40(2) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
N8 H8A 0.8600 . ?
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
_geom_hbond_publ_flag
N8 H8A O8 0.86 2.20 2.982(13) 152.0 3_545 yes
N7 H7C O16 0.89 2.54 3.179(14) 129.3 2_656 yes
N6 H6A O14 0.89 2.50 3.162(14) 131.9 . yes
N5 H5A O11 0.86 2.21 2.996(13) 151.2 3_455 yes
N4 H4A O6 0.86 2.24 3.024(14) 151.6 2_656 yes
N3 H3A O13 0.89 2.56 3.183(14) 128.0 . yes
N3 H3A O11 0.89 2.37 2.845(12) 113.4 3_455 yes
N2 H2A O2 0.86 2.27 3.036(14) 147.9 2_656 yes
N1 H1A O15 0.89 2.52 3.165(13) 129.9 4_556 yes
C66 H66A O10 0.97 2.55 3.341(14) 138.9 2_656 yes
C61 H61A O10 0.97 2.66 3.187(13) 114.9 . yes
C48 H48A O9 0.97 2.56 3.360(14) 140.3 2_556 yes
C43 H43A O9 0.97 2.65 3.175(14) 114.5 . yes
C30 H30A O3 0.97 2.54 3.344(14) 140.2 . yes
C12 H12A O4 0.97 2.56 3.357(14) 139.1 . yes
C7 H7A O3 0.97 2.68 3.202(14) 114.1 . yes
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 -4(3) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C1 C6 C7 179.8(13) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C7 179.7(14) . . . . ?
C1 C6 C7 C8 -134.3(12) . . . . ?
C5 C6 C7 C8 46.6(16) . . . . ?
C6 C7 C8 N2 172.2(9) . . . . ?
C6 C7 C8 C9 54.4(13) . . . . ?
N2 C8 C9 O2 118.8(12) . . . . ?
C7 C8 C9 O2 -120.2(13) . . . . ?
N2 C8 C9 O1 -54.3(12) . . . . ?
C7 C8 C9 O1 66.6(13) . . . . ?
O3 C10 C11 N1 -32.4(13) . . . . ?
N2 C10 C11 N1 148.2(9) . . . . ?
O3 C10 C11 C12 87.9(12) . . . . ?
N2 C10 C11 C12 -91.4(11) . . . . ?
N1 C11 C12 C13 -61.7(13) . . . . ?
C10 C11 C12 C13 179.9(10) . . . . ?
C11 C12 C13 C18 100.6(15) . . . . ?
C11 C12 C13 C14 -77.9(15) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
C12 C13 C14 C15 178.1(15) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -5(4) . . . . ?
C15 C16 C17 C18 5(4) . . . . ?
C16 C17 C18 C13 -3(3) . . . . ?
C14 C13 C18 C17 0(3) . . . . ?
C12 C13 C18 C17 -178.2(17) . . . . ?
C24 C19 C20 C21 4(3) . . . . ?
C19 C20 C21 C22 -5(3) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
C20 C19 C24 C25 178.7(16) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C22 C23 C24 C25 179.9(13) . . . . ?
C19 C24 C25 C26 48.5(17) . . . . ?
C23 C24 C25 C26 -132.0(12) . . . . ?
C24 C25 C26 N4 172.1(10) . . . . ?
C24 C25 C26 C27 52.4(14) . . . . ?
N4 C26 C27 O6 117.6(12) . . . . ?
C25 C26 C27 O6 -119.2(12) . . . . ?
N4 C26 C27 O5 -56.8(11) . . . . ?
C25 C26 C27 O5 66.5(13) . . . . ?
O4 C28 C29 N3 -33.1(12) . . . . ?
N4 C28 C29 N3 150.0(9) . . . . ?
O4 C28 C29 C30 85.6(12) . . . . ?
N4 C28 C29 C30 -91.3(11) . . . . ?
N3 C29 C30 C31 -63.1(12) . . . . ?
C28 C29 C30 C31 179.6(9) . . . . ?
C29 C30 C31 C36 103.5(14) . . . . ?
C29 C30 C31 C32 -72.8(15) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C30 C31 C32 C33 178.8(14) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
C30 C31 C36 C35 -177.1(15) . . . . ?
C42 C37 C38 C39 6(3) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C38 C37 C42 C41 -4(2) . . . . ?
C38 C37 C42 C43 178.7(14) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C42 C43 177.2(14) . . . . ?
C37 C42 C43 C44 -131.7(12) . . . . ?
C41 C42 C43 C44 50.8(15) . . . . ?
C42 C43 C44 N5 171.7(9) . . . . ?
C42 C43 C44 C45 51.7(13) . . . . ?
N5 C44 C45 O8 115.5(13) . . . . ?
C43 C44 C45 O8 -122.2(13) . . . . ?
N5 C44 C45 O7 -55.6(12) . . . . ?
C43 C44 C45 O7 66.7(13) . . . . ?
O9 C46 C47 N6 -33.6(13) . . . . ?
N5 C46 C47 N6 148.7(9) . . . . ?
O9 C46 C47 C48 86.4(12) . . . . ?
N5 C46 C47 C48 -91.4(11) . . . . ?
N6 C47 C48 C49 -63.1(13) . . . . ?
C46 C47 C48 C49 -179.6(10) . . . . ?
C47 C48 C49 C54 -74.2(18) . . . . ?
C47 C48 C49 C50 102.8(16) . . . . ?
C54 C49 C50 C51 0(3) . . . . ?
C48 C49 C50 C51 -177.1(18) . . . . ?
C49 C50 C51 C52 0(4) . . . . ?
C50 C51 C52 C53 -1(4) . . . . ?
C51 C52 C53 C54 2(4) . . . . ?
C52 C53 C54 C49 -2(3) . . . . ?
C50 C49 C54 C53 1(3) . . . . ?
C48 C49 C54 C53 178.2(16) . . . . ?
C60 C55 C56 C57 6(4) . . . . ?
C55 C56 C57 C58 -7(4) . . . . ?
C56 C57 C58 C59 6(3) . . . . ?
C57 C58 C59 C60 -3(3) . . . . ?
C56 C55 C60 C59 -3(3) . . . . ?
C56 C55 C60 C61 179.2(18) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
C58 C59 C60 C61 179.2(14) . . . . ?
C55 C60 C61 C62 46.0(16) . . . . ?
C59 C60 C61 C62 -132.0(12) . . . . ?
C60 C61 C62 N8 172.6(9) . . . . ?
C60 C61 C62 C63 52.0(13) . . . . ?
N8 C62 C63 O11 116.7(12) . . . . ?
C61 C62 C63 O11 -120.4(12) . . . . ?
N8 C62 C63 O12 -55.3(11) . . . . ?
C61 C62 C63 O12 67.6(12) . . . . ?
O10 C64 C65 N7 -34.2(12) . . . . ?
N8 C64 C65 N7 150.0(9) . . . . ?
O10 C64 C65 C66 86.0(11) . . . . ?
N8 C64 C65 C66 -89.8(11) . . . . ?
N7 C65 C66 C67 -61.2(12) . . . . ?
C64 C65 C66 C67 -179.7(9) . . . . ?
C65 C66 C67 C68 100.5(15) . . . . ?
C65 C66 C67 C72 -74.9(15) . . . . ?
C72 C67 C68 C69 0(2) . . . . ?
C66 C67 C68 C69 -176.0(16) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C68 C69 C70 C71 -2(4) . . . . ?
C69 C70 C71 C72 3(3) . . . . ?
C70 C71 C72 C67 -3(3) . . . . ?
C68 C67 C72 C71 2(2) . . . . ?
C66 C67 C72 C71 177.3(14) . . . . ?
C10 C11 N1 Ni2 28.4(9) . . . . ?
C12 C11 N1 Ni2 -91.7(10) . . . . ?
O3 C10 N2 C8 -1.7(16) . . . . ?
C11 C10 N2 C8 177.6(9) . . . . ?
C7 C8 N2 C10 75.2(12) . . . . ?
C9 C8 N2 C10 -162.9(9) . . . . ?
C28 C29 N3 Ni2 27.5(9) . . . . ?
C30 C29 N3 Ni2 -91.8(9) . . . . ?
O4 C28 N4 C26 1.7(16) . . . . ?
C29 C28 N4 C26 178.5(9) . . . . ?
C25 C26 N4 C28 71.6(13) . . . . ?
C27 C26 N4 C28 -164.5(10) . . . . ?
O9 C46 N5 C44 1.0(16) . . . . ?
C47 C46 N5 C44 178.7(9) . . . . ?
C45 C44 N5 C46 -164.6(10) . . . . ?
C43 C44 N5 C46 71.8(12) . . . . ?
C46 C47 N6 Ni1 29.0(9) . . . 3_445 ?
C48 C47 N6 Ni1 -90.2(10) . . . 3_445 ?
C64 C65 N7 Ni3 28.9(9) . . . . ?
C66 C65 N7 Ni3 -90.6(9) . . . . ?
O10 C64 N8 C62 2.1(16) . . . . ?
C65 C64 N8 C62 177.8(9) . . . . ?
C63 C62 N8 C64 -165.6(9) . . . . ?
C61 C62 N8 C64 70.8(12) . . . . ?
O2 C9 O1 Ni1 -15.2(17) . . . . ?
C8 C9 O1 Ni1 157.4(7) . . . . ?
N2 C10 O3 Ni2 -162.2(8) . . . . ?
C11 C10 O3 Ni2 18.5(12) . . . . ?
N4 C28 O4 Ni2 -162.7(8) . . . . ?
C29 C28 O4 Ni2 20.6(11) . . . . ?
O6 C27 O5 Ni3 -16.5(16) . . . . ?
C26 C27 O5 Ni3 157.4(7) . . . . ?
O8 C45 O7 Ni2 -15.0(17) . . . . ?
C44 C45 O7 Ni2 155.8(7) . . . . ?
N5 C46 O9 Ni1 -162.7(8) . . . 3_445 ?
C47 C46 O9 Ni1 19.7(12) . . . 3_445 ?
N8 C64 O10 Ni3 -164.0(8) . . . . ?
C65 C64 O10 Ni3 20.4(11) . . . . ?
O11 C63 O12 Ni2 -14.8(16) . . . 3_545 ?
C62 C63 O12 Ni2 156.6(7) . . . 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 0.000 734 181 ' '
2 0.500 0.248 0.000 734 181 ' '
3 0.206 0.250 0.369 13 1 ' '
4 0.706 0.750 0.369 13 1 ' '
5 0.000 0.500 0.500 6 0 ' '
6 0.500 0.000 0.500 6 0 ' '
7 0.294 0.750 0.631 13 1 ' '
8 0.794 0.250 0.631 13 1 ' '
