#------------------------------------------------------------------------------
#$Date: 2020-07-11 01:45:38 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135108.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_4135108
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                 117.360(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.196(4)
_cell_length_b                   23.143(5)
_cell_length_c                   16.933(3)
_cell_measurement_reflns_used    9227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.899
_cell_measurement_theta_min      2.22
_cell_volume                     8073(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28032
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.777
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+34.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.505
_reflns_Friedel_fraction_full    0.540
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                9573
_reflns_number_total             12232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05845_si_002.cif
_cod_data_source_block           c2-100k
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4135108
_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   0.892
_shelx_estimated_absorpt_t_max   0.989
_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 1.31774(6) 0.500000 0.0133(3) Uani 1 2 d S T P . .
Ni2 Ni 0.31762(4) 1.00033(5) 0.50011(6) 0.0129(2) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.68246(6) 0.500000 0.0122(3) Uani 1 2 d S T P . .
C1 C 0.2627(5) 1.2451(4) 0.2073(6) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.248414 1.264534 0.244472 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2436(6) 1.2653(5) 0.1224(7) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.215979 1.298099 0.101287 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2648(7) 1.2376(6) 0.0683(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.251438 1.251364 0.009537 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3057(6) 1.1897(6) 0.0990(8) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.320545 1.170844 0.061935 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3247(6) 1.1695(5) 0.1868(8) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.352777 1.137130 0.208984 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3024(4) 1.1968(4) 0.2399(6) 0.0249(19) Uani 1 1 d . . . . .
C7 C 0.3207(4) 1.1745(4) 0.3332(6) 0.0246(19) Uani 1 1 d . . . . .
H7A H 0.307226 1.203424 0.364563 0.030 Uiso 1 1 calc R U . . .
H7B H 0.295912 1.138587 0.328093 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3924(4) 1.1619(4) 0.3891(5) 0.0187(17) Uani 1 1 d . . . . .
H8 H 0.404386 1.128175 0.362863 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4362(4) 1.2124(4) 0.3961(6) 0.0183(19) Uani 1 1 d . . . . .
C10 C 0.3908(4) 1.0990(4) 0.5050(6) 0.0184(19) Uani 1 1 d . . . . .
C11 C 0.4112(4) 1.0909(3) 0.6020(6) 0.0172(17) Uani 1 1 d . . . . .
H11 H 0.413719 1.129284 0.630441 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4784(4) 1.0611(4) 0.6473(6) 0.028(2) Uani 1 1 d . . . . .
H12A H 0.475610 1.023454 0.617921 0.034 Uiso 1 1 calc R U . . .
H12B H 0.510258 1.085304 0.638762 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5021(4) 1.0512(5) 0.7446(7) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.5286(5) 1.0978(5) 0.8026(7) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.532810 1.134749 0.781339 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5490(7) 1.0881(6) 0.8947(9) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.567275 1.119163 0.935302 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5431(8) 1.0366(8) 0.9255(9) 0.081(5) Uani 1 1 d . . . . .
H16 H 0.557963 1.030961 0.987430 0.097 Uiso 1 1 calc R U . . .
C17 C 0.5151(7) 0.9915(8) 0.8666(8) 0.076(5) Uani 1 1 d . . . . .
H17 H 0.509239 0.955014 0.887619 0.091 Uiso 1 1 calc R U . . .
C18 C 0.4955(5) 0.9996(7) 0.7756(6) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.477233 0.968246 0.735553 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5357(5) 0.8299(5) 0.8132(6) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.548589 0.863372 0.792974 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5756(5) 0.8082(6) 0.8984(7) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.615189 0.827358 0.935327 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5580(5) 0.7585(5) 0.9301(6) 0.039(3) Uani 1 1 d . . . . .
H21 H 0.585807 0.742825 0.986881 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4989(5) 0.7334(5) 0.8755(7) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.484644 0.701141 0.896596 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4600(4) 0.7543(4) 0.7908(6) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.420497 0.734982 0.754028 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4774(4) 0.8029(4) 0.7580(6) 0.0210(18) Uani 1 1 d . . . . .
C25 C 0.4324(4) 0.8261(4) 0.6659(5) 0.0214(18) Uani 1 1 d . . . . .
H25A H 0.411881 0.862138 0.672295 0.026 Uiso 1 1 calc R U . . .
H25B H 0.397441 0.797611 0.634399 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4666(4) 0.8387(4) 0.6095(5) 0.0175(17) Uani 1 1 d . . . . .
H26 H 0.496472 0.872311 0.635786 0.021 Uiso 1 1 calc R U . . .
C27 C 0.5053(4) 0.7881(4) 0.6020(6) 0.0162(18) Uani 1 1 d . . . . .
C28 C 0.3879(4) 0.9021(4) 0.4951(5) 0.0143(17) Uani 1 1 d . . . . .
C29 C 0.3430(4) 0.9106(3) 0.3971(5) 0.0167(16) Uani 1 1 d . . . . .
H29 H 0.326430 0.872379 0.368088 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3803(4) 0.9410(4) 0.3528(6) 0.025(2) Uani 1 1 d . . . . .
H30A H 0.396513 0.978701 0.382338 0.030 Uiso 1 1 calc R U . . .
H30B H 0.418364 0.917168 0.362389 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3399(5) 0.9509(4) 0.2550(6) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.3231(5) 0.9046(5) 0.1963(6) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.338251 0.866894 0.218424 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2836(6) 0.9128(6) 0.1036(7) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.274214 0.882025 0.062409 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2590(7) 0.9685(6) 0.0759(8) 0.063(4) Uani 1 1 d . . . . .
H34 H 0.229693 0.974751 0.015036 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2752(8) 1.0124(6) 0.1314(7) 0.068(4) Uani 1 1 d . . . . .
H35 H 0.259504 1.049982 0.109223 0.081 Uiso 1 1 calc R U . . .
C36 C 0.3152(6) 1.0046(6) 0.2226(7) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.325327 1.036521 0.262108 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3418(4) 0.8619(5) 0.7872(6) 0.031(2) Uani 1 1 d . . . . .
H37 H 0.348533 0.835201 0.749545 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3917(5) 0.8725(6) 0.8730(8) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.432337 0.853511 0.893218 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3818(5) 0.9091(5) 0.9257(7) 0.041(3) Uani 1 1 d . . . . .
H39 H 0.416067 0.916133 0.983544 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3233(6) 0.9374(6) 0.8994(8) 0.051(3) Uani 1 1 d . . . . .
H40 H 0.317115 0.963165 0.938459 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2733(5) 0.9270(5) 0.8130(7) 0.039(3) Uani 1 1 d . . . . .
H41 H 0.232453 0.945567 0.793232 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2836(4) 0.8897(4) 0.7573(5) 0.0212(18) Uani 1 1 d . . . . .
C43 C 0.2288(4) 0.8759(4) 0.6649(5) 0.0198(18) Uani 1 1 d . . . . .
H43A H 0.194984 0.853392 0.671444 0.024 Uiso 1 1 calc R U . . .
H43B H 0.246288 0.851343 0.632941 0.024 Uiso 1 1 calc R U . . .
C44 C 0.1972(4) 0.9303(4) 0.6081(5) 0.0163(17) Uani 1 1 d . . . . .
H44 H 0.172895 0.951760 0.634671 0.020 Uiso 1 1 calc R U . . .
C45 C 0.2468(4) 0.9708(4) 0.6014(6) 0.0180(19) Uani 1 1 d . . . . .
C46 C 0.0959(4) 0.8897(4) 0.4942(6) 0.0173(17) Uani 1 1 d . U . . .
C47 C 0.0551(4) 0.8773(4) 0.3964(6) 0.0194(17) Uani 1 1 d . U . . .
H47 H 0.083745 0.870569 0.367677 0.023 Uiso 1 1 calc R U . . .
C48 C 0.0092(4) 0.9281(4) 0.3514(6) 0.028(2) Uani 1 1 d . . . . .
H48A H -0.019120 0.934078 0.380078 0.034 Uiso 1 1 calc R U . . .
H48B H 0.035124 0.963658 0.359899 0.034 Uiso 1 1 calc R U . . .
C49 C -0.0327(5) 0.9176(5) 0.2524(6) 0.034(2) Uani 1 1 d . . . . .
C50 C -0.0965(5) 0.9032(7) 0.2216(8) 0.053(4) Uani 1 1 d . . . . .
H50 H -0.114914 0.901917 0.261419 0.063 Uiso 1 1 calc R U . . .
C51 C -0.1352(7) 0.8901(8) 0.1306(8) 0.079(5) Uani 1 1 d . . . . .
H51 H -0.179351 0.879373 0.109066 0.094 Uiso 1 1 calc R U . . .
C52 C -0.1077(6) 0.8932(9) 0.0729(8) 0.083(6) Uani 1 1 d . . . . .
H52 H -0.133332 0.884433 0.011725 0.100 Uiso 1 1 calc R U . . .
C53 C -0.0439(7) 0.9089(8) 0.1040(9) 0.074(5) Uani 1 1 d . . . . .
H53 H -0.025670 0.911798 0.064020 0.089 Uiso 1 1 calc R U . . .
C54 C -0.0058(5) 0.9205(6) 0.1941(7) 0.053(3) Uani 1 1 d . . . . .
H54 H 0.038667 0.930334 0.215781 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5670(6) 0.5653(6) 0.1918(7) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.541499 0.545043 0.213367 0.062 Uiso 1 1 calc R U . . .
C56 C 0.5617(8) 0.5525(8) 0.1084(8) 0.083(6) Uani 1 1 d . . . . .
H56 H 0.530968 0.524339 0.072600 0.099 Uiso 1 1 calc R U . . .
C57 C 0.5989(7) 0.5785(7) 0.0767(8) 0.067(4) Uani 1 1 d . . . . .
H57 H 0.596847 0.567067 0.021576 0.080 Uiso 1 1 calc R U . . .
C58 C 0.6404(5) 0.6229(7) 0.1269(7) 0.055(4) Uani 1 1 d . . . . .
H58 H 0.664603 0.643746 0.103931 0.066 Uiso 1 1 calc R U . . .
C59 C 0.6465(4) 0.6367(5) 0.2104(6) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.675967 0.666007 0.245047 0.042 Uiso 1 1 calc R U . . .
C60 C 0.6097(4) 0.6080(4) 0.2430(5) 0.0238(19) Uani 1 1 d . . . . .
C61 C 0.6185(4) 0.6228(4) 0.3348(5) 0.0223(18) Uani 1 1 d . . . . .
H61A H 0.580835 0.645981 0.328892 0.027 Uiso 1 1 calc R U . . .
H61B H 0.657844 0.646923 0.365547 0.027 Uiso 1 1 calc R U . . .
C62 C 0.6247(3) 0.5702(4) 0.3911(5) 0.0169(17) Uani 1 1 d . . . . .
H62 H 0.582403 0.548988 0.364588 0.020 Uiso 1 1 calc R U . . .
C63 C 0.6785(4) 0.5284(4) 0.3990(5) 0.0148(18) Uani 1 1 d . . . . .
C64 C 0.6002(4) 0.6106(4) 0.5061(6) 0.0171(18) Uani 1 1 d . . . . .
C65 C 0.6237(4) 0.6228(4) 0.6039(6) 0.0186(17) Uani 1 1 d . . . . .
H65 H 0.671655 0.629521 0.633334 0.022 Uiso 1 1 calc R U . . .
C66 C 0.6084(4) 0.5711(4) 0.6470(6) 0.0238(19) Uani 1 1 d . . . . .
H66A H 0.560866 0.564596 0.617401 0.029 Uiso 1 1 calc R U . . .
H66B H 0.629152 0.536162 0.637704 0.029 Uiso 1 1 calc R U . . .
C67 C 0.6313(4) 0.5792(4) 0.7448(6) 0.027(2) Uani 1 1 d . . . . .
C68 C 0.5885(6) 0.5975(5) 0.7751(7) 0.039(3) Uani 1 1 d . . . . .
H68 H 0.544047 0.603418 0.734663 0.046 Uiso 1 1 calc R U . . .
C69 C 0.6110(6) 0.6073(6) 0.8653(7) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.580560 0.617029 0.886173 0.062 Uiso 1 1 calc R U . . .
C70 C 0.6744(7) 0.6034(7) 0.9247(8) 0.059(4) Uani 1 1 d . . . . .
H70 H 0.688411 0.612647 0.985470 0.071 Uiso 1 1 calc R U . . .
C71 C 0.7185(6) 0.5859(6) 0.8963(7) 0.048(3) Uani 1 1 d . . . . .
H71 H 0.763199 0.582065 0.937075 0.058 Uiso 1 1 calc R U . . .
C72 C 0.6956(5) 0.5737(5) 0.8043(6) 0.040(3) Uani 1 1 d . . . . .
H72 H 0.725503 0.561593 0.783813 0.048 Uiso 1 1 calc R U . . .
N1 N 0.3617(3) 1.0550(3) 0.6095(4) 0.0175(14) Uani 1 1 d . . . . .
H1A H 0.331136 1.078125 0.612785 0.021 Uiso 1 1 calc R U . . .
H1B H 0.380437 1.033581 0.660156 0.021 Uiso 1 1 calc R U . . .
N2 N 0.4072(3) 1.1478(3) 0.4818(5) 0.0181(16) Uani 1 1 d . . . . .
H2A H 0.428032 1.173543 0.523466 0.022 Uiso 1 1 calc R U . . .
N3 N 0.2880(3) 0.9471(3) 0.3888(4) 0.0188(15) Uani 1 1 d . . . . .
H3A H 0.254608 0.924238 0.384046 0.023 Uiso 1 1 calc R U . . .
H3B H 0.273661 0.969153 0.338817 0.023 Uiso 1 1 calc R U . . .
N4 N 0.4196(3) 0.8528(3) 0.5176(4) 0.0191(16) Uani 1 1 d . . . . .
H4A H 0.412273 0.827098 0.475770 0.023 Uiso 1 1 calc R U . . .
N5 N 0.1532(3) 0.9152(3) 0.5177(5) 0.0191(16) Uani 1 1 d . U . . .
H5A H 0.164582 0.923056 0.475868 0.023 Uiso 1 1 calc R U . . .
N6 N 0.0178(3) 0.8251(3) 0.3903(5) 0.0199(15) Uani 1 1 d . . . . .
H6A H 0.040125 0.793554 0.387391 0.024 Uiso 1 1 calc R U . . .
H6B H -0.020656 0.826333 0.339632 0.024 Uiso 1 1 calc R U . . .
N7 N 0.5909(3) 0.6749(3) 0.6112(4) 0.0170(14) Uani 1 1 d . . . . .
H7C H 0.615439 0.706457 0.615213 0.020 Uiso 1 1 calc R U . . .
H7D H 0.585905 0.673037 0.661425 0.020 Uiso 1 1 calc R U . . .
N8 N 0.6416(3) 0.5856(3) 0.4841(4) 0.0184(16) Uani 1 1 d . . . . .
H8A H 0.680950 0.577860 0.526143 0.022 Uiso 1 1 calc R U . . .
O1 O 0.4299(2) 1.2558(2) 0.4395(4) 0.0168(12) Uani 1 1 d . . . . .
O2 O 0.4772(3) 1.2082(3) 0.3700(5) 0.0328(17) Uani 1 1 d . . . . .
O3 O 0.3611(2) 1.0597(2) 0.4500(4) 0.0160(12) Uani 1 1 d . . . . .
O4 O 0.3945(2) 0.9412(2) 0.5501(4) 0.0164(12) Uani 1 1 d . . . . .
O5 O 0.4701(2) 0.7442(2) 0.5610(4) 0.0160(12) Uani 1 1 d . . . . .
O6 O 0.5650(3) 0.7928(3) 0.6278(4) 0.0258(15) Uani 1 1 d . . . . .
O7 O 0.2761(2) 0.9497(2) 0.5608(4) 0.0169(12) Uani 1 1 d . . . . .
O8 O 0.2503(3) 1.0216(3) 0.6283(4) 0.0238(14) Uani 1 1 d . . . . .
O9 O 0.0747(2) 0.8788(2) 0.5481(4) 0.0170(12) Uani 1 1 d . U . . .
O10 O 0.5426(2) 0.6222(3) 0.4510(3) 0.0164(12) Uani 1 1 d . . . . .
O11 O 0.6641(3) 0.4783(3) 0.3717(4) 0.0231(14) Uani 1 1 d . . . . .
O12 O 0.7355(2) 0.5504(2) 0.4393(4) 0.0139(11) Uani 1 1 d . . . . .
O13 O 0.2596(3) 0.8380(3) 0.4772(5) 0.0387(18) Uani 1 1 d . . . . .
O14 O 0.1558(4) 0.7665(3) 0.4730(8) 0.072(3) Uani 1 1 d . . . . .
O15 O 0.2276(3) 0.6632(3) 0.4798(5) 0.0388(18) Uani 1 1 d . . . . .
O16 O 0.3303(3) 0.7337(3) 0.4792(5) 0.0400(19) 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(3) . 2_656 ?
O1 Ni1 N6 93.8(2) . 4_556 ?
O1 Ni1 N6 92.8(2) 2_656 4_556 ?
O1 Ni1 N6 92.8(2) . 3 ?
O1 Ni1 N6 93.8(2) 2_656 3 ?
N6 Ni1 N6 170.6(4) 4_556 3 ?
O1 Ni1 O9 172.4(2) . 3 ?
O1 Ni1 O9 87.3(2) 2_656 3 ?
N6 Ni1 O9 93.8(2) 4_556 3 ?
N6 Ni1 O9 79.9(2) 3 3 ?
O1 Ni1 O9 87.3(2) . 4_556 ?
O1 Ni1 O9 172.4(2) 2_656 4_556 ?
N6 Ni1 O9 79.9(2) 4_556 4_556 ?
N6 Ni1 O9 93.8(2) 3 4_556 ?
O9 Ni1 O9 94.9(3) 3 4_556 ?
O12 Ni2 O7 91.8(2) 3_455 . ?
O12 Ni2 N1 93.8(2) 3_455 . ?
O7 Ni2 N1 93.0(2) . . ?
O12 Ni2 N3 92.0(2) 3_455 . ?
O7 Ni2 N3 94.6(3) . . ?
N1 Ni2 N3 170.3(3) . . ?
O12 Ni2 O4 172.7(2) 3_455 . ?
O7 Ni2 O4 86.2(2) . . ?
N1 Ni2 O4 93.4(2) . . ?
N3 Ni2 O4 81.1(2) . . ?
O12 Ni2 O3 86.3(2) 3_455 . ?
O7 Ni2 O3 172.9(2) . . ?
N1 Ni2 O3 80.3(3) . . ?
N3 Ni2 O3 92.4(2) . . ?
O4 Ni2 O3 96.5(2) . . ?
O5 Ni3 O5 92.3(3) . 2_656 ?
O5 Ni3 O10 172.5(2) . . ?
O5 Ni3 O10 86.2(2) 2_656 . ?
O5 Ni3 O10 86.2(2) . 2_656 ?
O5 Ni3 O10 172.5(2) 2_656 2_656 ?
O10 Ni3 O10 96.2(3) . 2_656 ?
O5 Ni3 N7 92.2(2) . . ?
O5 Ni3 N7 94.4(2) 2_656 . ?
O10 Ni3 N7 80.6(2) . . ?
O10 Ni3 N7 93.0(2) 2_656 . ?
O5 Ni3 N7 94.5(2) . 2_656 ?
O5 Ni3 N7 92.2(2) 2_656 2_656 ?
O10 Ni3 N7 93.0(2) . 2_656 ?
O10 Ni3 N7 80.6(2) 2_656 2_656 ?
N7 Ni3 N7 170.3(4) . 2_656 ?
C2 C1 C6 121.7(10) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C1 C2 C3 119.5(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 120.6(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.8(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.2(11) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.2(9) . . ?
C5 C6 C7 120.8(9) . . ?
C1 C6 C7 120.1(8) . . ?
C8 C7 C6 114.4(7) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C7 110.9(7) . . ?
N2 C8 C9 105.5(7) . . ?
C7 C8 C9 113.9(7) . . ?
N2 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
O2 C9 O1 125.3(8) . . ?
O2 C9 C8 121.0(8) . . ?
O1 C9 C8 113.3(7) . . ?
O3 C10 N2 122.6(8) . . ?
O3 C10 C11 120.7(8) . . ?
N2 C10 C11 116.7(7) . . ?
N1 C11 C10 107.5(6) . . ?
N1 C11 C12 110.8(7) . . ?
C10 C11 C12 109.7(7) . . ?
N1 C11 H11 109.6 . . ?
C10 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
C13 C12 C11 113.0(8) . . ?
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 120.3(11) . . ?
C18 C13 C12 121.1(9) . . ?
C14 C13 C12 118.5(10) . . ?
C13 C14 C15 117.7(12) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 121.9(13) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.4(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.9(15) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.7(13) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 120.7(10) . . ?
C24 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.0(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 117.5(9) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C23 C22 C21 121.3(10) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.6(9) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 117.7(8) . . ?
C19 C24 C25 121.9(8) . . ?
C23 C24 C25 120.3(8) . . ?
C24 C25 C26 113.5(6) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N4 C26 C27 105.3(7) . . ?
N4 C26 C25 111.0(6) . . ?
C27 C26 C25 113.8(7) . . ?
N4 C26 H26 108.9 . . ?
C27 C26 H26 108.9 . . ?
C25 C26 H26 108.9 . . ?
O6 C27 O5 125.6(8) . . ?
O6 C27 C26 120.4(8) . . ?
O5 C27 C26 113.7(7) . . ?
O4 C28 N4 123.3(7) . . ?
O4 C28 C29 120.4(7) . . ?
N4 C28 C29 116.3(7) . . ?
N3 C29 C28 107.9(7) . . ?
N3 C29 C30 110.1(7) . . ?
C28 C29 C30 109.6(7) . . ?
N3 C29 H29 109.7 . . ?
C28 C29 H29 109.7 . . ?
C30 C29 H29 109.7 . . ?
C31 C30 C29 113.6(7) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 118.9(9) . . ?
C36 C31 C30 120.9(9) . . ?
C32 C31 C30 120.0(9) . . ?
C31 C32 C33 120.9(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 116.8(11) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
C35 C34 C33 122.3(11) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 120.9(12) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.0(11) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 C38 120.3(10) . . ?
C42 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.6(10) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 122.3(10) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 118.2(10) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C42 C41 C40 119.9(10) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C37 C42 C41 119.7(8) . . ?
C37 C42 C43 119.6(8) . . ?
C41 C42 C43 120.5(8) . . ?
C42 C43 C44 113.5(7) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N5 C44 C45 105.1(7) . . ?
N5 C44 C43 111.4(7) . . ?
C45 C44 C43 112.7(7) . . ?
N5 C44 H44 109.2 . . ?
C45 C44 H44 109.2 . . ?
C43 C44 H44 109.2 . . ?
O8 C45 O7 126.7(8) . . ?
O8 C45 C44 118.4(8) . . ?
O7 C45 C44 114.5(7) . . ?
O9 C46 N5 123.1(8) . . ?
O9 C46 C47 120.3(7) . . ?
N5 C46 C47 116.5(8) . . ?
N6 C47 C46 106.7(7) . . ?
N6 C47 C48 110.2(6) . . ?
C46 C47 C48 109.9(7) . . ?
N6 C47 H47 110.0 . . ?
C46 C47 H47 110.0 . . ?
C48 C47 H47 110.0 . . ?
C49 C48 C47 111.8(8) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C54 120.1(10) . . ?
C50 C49 C48 119.4(10) . . ?
C54 C49 C48 120.4(9) . . ?
C49 C50 C51 120.1(13) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.2(13) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 120.4(12) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.9(13) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.2(11) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C60 C55 C56 119.4(12) . . ?
C60 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C55 122.2(13) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 118.3(12) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C59 C58 C57 120.5(11) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 120.1(10) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 119.3(9) . . ?
C59 C60 C61 119.1(8) . . ?
C55 C60 C61 121.6(9) . . ?
C60 C61 C62 113.3(8) . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
N8 C62 C61 112.2(7) . . ?
N8 C62 C63 104.6(6) . . ?
C61 C62 C63 113.6(7) . . ?
N8 C62 H62 108.8 . . ?
C61 C62 H62 108.8 . . ?
C63 C62 H62 108.8 . . ?
O11 C63 O12 127.5(8) . . ?
O11 C63 C62 119.2(7) . . ?
O12 C63 C62 113.2(7) . . ?
O10 C64 N8 123.3(8) . . ?
O10 C64 C65 119.8(7) . . ?
N8 C64 C65 116.8(7) . . ?
N7 C65 C64 108.0(7) . . ?
N7 C65 C66 111.2(7) . . ?
C64 C65 C66 109.3(7) . . ?
N7 C65 H65 109.5 . . ?
C64 C65 H65 109.5 . . ?
C66 C65 H65 109.5 . . ?
C67 C66 C65 112.8(8) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C72 C67 C68 118.8(10) . . ?
C72 C67 C66 121.0(9) . . ?
C68 C67 C66 119.9(8) . . ?
C67 C68 C69 119.4(11) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 122.6(12) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C69 C70 C71 119.3(11) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 118.5(11) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C67 C72 C71 121.4(10) . . ?
C67 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C11 N1 Ni2 110.5(5) . . ?
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 123.5(7) . . ?
C10 N2 H2A 118.3 . . ?
C8 N2 H2A 118.3 . . ?
C29 N3 Ni2 109.8(5) . . ?
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 123.0(7) . . ?
C28 N4 H4A 118.5 . . ?
C26 N4 H4A 118.5 . . ?
C46 N5 C44 123.0(8) . . ?
C46 N5 H5A 118.5 . . ?
C44 N5 H5A 118.5 . . ?
C47 N6 Ni1 110.9(5) . 3_445 ?
C47 N6 H6A 109.5 . . ?
Ni1 N6 H6A 109.5 3_445 . ?
C47 N6 H6B 109.5 . . ?
Ni1 N6 H6B 109.5 3_445 . ?
H6A N6 H6B 108.0 . . ?
C65 N7 Ni3 110.0(5) . . ?
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 122.5(7) . . ?
C64 N8 H8A 118.7 . . ?
C62 N8 H8A 118.7 . . ?
C9 O1 Ni1 123.7(5) . . ?
C10 O3 Ni2 112.1(5) . . ?
C28 O4 Ni2 112.4(5) . . ?
C27 O5 Ni3 122.8(5) . . ?
C45 O7 Ni2 122.8(6) . . ?
C46 O9 Ni1 112.8(5) . 3_445 ?
C64 O10 Ni3 112.5(5) . . ?
C63 O12 Ni2 122.3(5) . 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 2.053(5) . ?
Ni1 O1 2.053(5) 2_656 ?
Ni1 N6 2.087(7) 4_556 ?
Ni1 N6 2.087(7) 3 ?
Ni1 O9 2.089(5) 3 ?
Ni1 O9 2.089(5) 4_556 ?
Ni2 O12 2.057(5) 3_455 ?
Ni2 O7 2.065(6) . ?
Ni2 N1 2.082(7) . ?
Ni2 N3 2.086(7) . ?
Ni2 O4 2.093(5) . ?
Ni2 O3 2.100(6) . ?
Ni3 O5 2.061(6) . ?
Ni3 O5 2.061(6) 2_656 ?
Ni3 O10 2.090(6) . ?
Ni3 O10 2.090(6) 2_656 ?
Ni3 N7 2.091(6) . ?
Ni3 N7 2.091(6) 2_656 ?
C1 C2 1.376(14) . ?
C1 C6 1.390(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.526(12) . ?
C7 C8 1.516(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.481(11) . ?
C8 C9 1.518(11) . ?
C8 H8 1.0000 . ?
C9 O2 1.222(11) . ?
C9 O1 1.292(11) . ?
C10 O3 1.257(10) . ?
C10 N2 1.307(11) . ?
C10 C11 1.499(13) . ?
C11 N1 1.470(10) . ?
C11 C12 1.546(11) . ?
C11 H11 1.0000 . ?
C12 C13 1.496(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.342(17) . ?
C13 C14 1.396(15) . ?
C14 C15 1.424(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.33(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(13) . ?
C19 C20 1.401(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.521(12) . ?
C25 C26 1.524(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.469(10) . ?
C26 C27 1.515(11) . ?
C26 H26 1.0000 . ?
C27 O6 1.251(10) . ?
C27 O5 1.288(10) . ?
C28 O4 1.257(10) . ?
C28 N4 1.314(11) . ?
C28 C29 1.513(11) . ?
C29 N3 1.482(10) . ?
C29 C30 1.549(12) . ?
C29 H29 1.0000 . ?
C30 C31 1.498(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.374(16) . ?
C31 C32 1.391(14) . ?
C32 C33 1.420(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.317(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.367(12) . ?
C37 C38 1.401(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.325(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.409(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.530(11) . ?
C43 C44 1.549(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.440(10) . ?
C44 C45 1.527(11) . ?
C44 H44 1.0000 . ?
C45 O8 1.249(10) . ?
C45 O7 1.266(11) . ?
C46 O9 1.245(10) . ?
C46 N5 1.338(11) . ?
C46 C47 1.510(12) . ?
C47 N6 1.461(10) . ?
C47 C48 1.533(12) . ?
C47 H47 1.0000 . ?
C48 C49 1.523(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.364(15) . ?
C49 C54 1.391(15) . ?
C50 C51 1.415(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.37(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(18) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.386(15) . ?
C55 C56 1.393(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.349(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.512(12) . ?
C61 C62 1.513(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N8 1.481(10) . ?
C62 C63 1.536(11) . ?
C62 H62 1.0000 . ?
C63 O11 1.235(10) . ?
C63 O12 1.281(10) . ?
C64 O10 1.258(9) . ?
C64 N8 1.313(11) . ?
C64 C65 1.513(12) . ?
C65 N7 1.460(10) . ?
C65 C66 1.527(12) . ?
C65 H65 1.0000 . ?
C66 C67 1.499(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.368(13) . ?
C67 C68 1.378(14) . ?
C68 C69 1.387(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.350(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.423(15) . ?
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_
_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 0.500 0.247 0.000 719 145 ' '
2 0.000 0.747 0.000 719 145 ' '
3 0.206 0.250 0.371 13 0 ' '
4 0.706 0.750 0.371 13 0 ' '
5 0.794 0.250 0.628 13 0 ' '
6 0.294 0.750 0.628 13 0 ' '
