#------------------------------------------------------------------------------
#$Date: 2020-07-11 01:46:40 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135110.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_4135110
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                 116.955(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.256(6)
_cell_length_b                   23.214(6)
_cell_length_c                   17.011(4)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.269
_cell_measurement_theta_min      2.176
_cell_volume                     8186(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.2001
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25629
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.526
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    0.523
_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    1.164
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14531
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+34.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                7623
_reflns_number_total             14531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05845_si_004.cif
_cod_data_source_block           c2-250k
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4135110
_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   0.903
_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 1.31763(10) 0.500000 0.0356(7) Uani 1 2 d S T P . .
Ni2 Ni 0.31764(7) 1.00033(10) 0.50118(11) 0.0345(4) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.68282(10) 0.500000 0.0332(7) Uani 1 2 d S T P . .
C1 C 0.2665(12) 1.2445(8) 0.2115(16) 0.096(7) Uani 1 1 d . . . . .
H1 H 0.251955 1.264940 0.246787 0.115 Uiso 1 1 calc R U . . .
C2 C 0.2497(18) 1.2600(13) 0.124(2) 0.156(16) Uani 1 1 d . . . . .
H2 H 0.221525 1.291410 0.100961 0.188 Uiso 1 1 calc R U . . .
C3 C 0.270(2) 1.2341(16) 0.0686(19) 0.139(13) Uani 1 1 d . . . . .
H3 H 0.257591 1.246252 0.010372 0.167 Uiso 1 1 calc R U . . .
C4 C 0.3104(18) 1.1893(17) 0.1062(18) 0.154(15) Uani 1 1 d . . . . .
H4 H 0.327651 1.170191 0.073034 0.185 Uiso 1 1 calc R U . . .
C5 C 0.3267(12) 1.1709(10) 0.1869(17) 0.100(8) Uani 1 1 d . . . . .
H5 H 0.353832 1.138480 0.207211 0.120 Uiso 1 1 calc R U . . .
C6 C 0.3068(8) 1.1958(8) 0.2419(11) 0.057(5) Uani 1 1 d . . . . .
C7 C 0.3242(8) 1.1746(7) 0.3363(11) 0.060(5) Uani 1 1 d . . . . .
H7A H 0.310983 1.204320 0.365785 0.072 Uiso 1 1 calc R U . . .
H7B H 0.298759 1.140043 0.331709 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3933(7) 1.1610(5) 0.3935(9) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.404852 1.127170 0.368112 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4379(9) 1.2117(6) 0.3971(12) 0.046(4) Uani 1 1 d . . . . .
C10 C 0.3914(7) 1.0976(7) 0.5093(11) 0.039(3) Uani 1 1 d . U . . .
C11 C 0.4103(7) 1.0900(6) 0.6023(11) 0.044(3) Uani 1 1 d . U . . .
H11 H 0.411403 1.128107 0.629062 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4757(8) 1.0635(8) 0.6474(13) 0.063(5) Uani 1 1 d . . . . .
H12A H 0.474554 1.026245 0.619548 0.075 Uiso 1 1 calc R U . . .
H12B H 0.506141 1.088229 0.638073 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5000(10) 1.0543(7) 0.7425(14) 0.081(5) Uani 1 1 d D U . . .
C14 C 0.5232(11) 1.0986(10) 0.8016(13) 0.104(6) Uani 1 1 d D U . . .
H14 H 0.523074 1.135395 0.778364 0.124 Uiso 1 1 calc R U . . .
C15 C 0.5467(14) 1.0947(11) 0.8915(14) 0.124(7) Uani 1 1 d D U . . .
H15 H 0.563050 1.126923 0.928589 0.149 Uiso 1 1 calc R U . . .
C16 C 0.5449(15) 1.0413(10) 0.9235(18) 0.136(7) Uani 1 1 d D U . . .
H16 H 0.560271 1.035767 0.984411 0.163 Uiso 1 1 calc R U . . .
C17 C 0.5206(13) 0.9959(13) 0.8670(12) 0.130(6) Uani 1 1 d D U . . .
H17 H 0.518538 0.959630 0.889983 0.156 Uiso 1 1 calc R U . . .
C18 C 0.4994(10) 1.0013(10) 0.7783(12) 0.100(5) Uani 1 1 d D U . . .
H18 H 0.484288 0.968834 0.741590 0.120 Uiso 1 1 calc R U . . .
C19 C 0.5344(13) 0.8270(12) 0.8121(17) 0.104(8) Uani 1 1 d . . . . .
H19 H 0.549000 0.859045 0.792381 0.125 Uiso 1 1 calc R U . . .
C20 C 0.5746(15) 0.8057(18) 0.8967(19) 0.146(13) Uani 1 1 d . . . . .
H20 H 0.615577 0.821676 0.931476 0.176 Uiso 1 1 calc R U . . .
C21 C 0.551(2) 0.759(2) 0.9272(19) 0.19(2) Uani 1 1 d . . . . .
H21 H 0.571854 0.747458 0.986413 0.233 Uiso 1 1 calc R U . . .
C22 C 0.501(2) 0.7352(14) 0.872(2) 0.171(17) Uani 1 1 d . . . . .
H22 H 0.490598 0.699777 0.889391 0.205 Uiso 1 1 calc R U . . .
C23 C 0.4582(11) 0.7553(8) 0.7866(15) 0.078(6) Uani 1 1 d . . . . .
H23 H 0.419426 0.735848 0.751845 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4751(9) 0.8042(7) 0.7557(13) 0.059(5) Uani 1 1 d . . . . .
C25 C 0.4324(8) 0.8253(7) 0.6653(10) 0.048(4) Uani 1 1 d . . . . .
H25A H 0.410776 0.860320 0.670257 0.057 Uiso 1 1 calc R U . . .
H25B H 0.399040 0.796239 0.635185 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4650(7) 0.8384(5) 0.6087(9) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.493714 0.872048 0.634145 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5054(10) 0.7885(6) 0.6012(12) 0.045(4) Uani 1 1 d . . . . .
C28 C 0.3852(8) 0.9024(6) 0.4919(11) 0.040(2) Uani 1 1 d . U . . .
C29 C 0.3455(7) 0.9109(6) 0.4004(10) 0.039(3) Uani 1 1 d . U . . .
H29 H 0.329249 0.873258 0.371621 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3826(8) 0.9406(7) 0.3571(11) 0.054(4) Uani 1 1 d . . . . .
H30A H 0.397950 0.978148 0.385315 0.064 Uiso 1 1 calc R U . . .
H30B H 0.420383 0.917342 0.367050 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3417(10) 0.9495(7) 0.2583(12) 0.074(4) Uani 1 1 d D U . . .
C32 C 0.3244(11) 0.9051(9) 0.1995(11) 0.089(5) Uani 1 1 d D U . . .
H32 H 0.336486 0.867528 0.221138 0.107 Uiso 1 1 calc R U . . .
C33 C 0.2900(12) 0.9129(10) 0.1103(13) 0.107(6) Uani 1 1 d D U . . .
H33 H 0.283000 0.882287 0.070817 0.128 Uiso 1 1 calc R U . . .
C34 C 0.2664(14) 0.9667(8) 0.0805(16) 0.122(6) Uani 1 1 d D U . . .
H34 H 0.236726 0.972288 0.021016 0.146 Uiso 1 1 calc R U . . .
C35 C 0.2857(12) 1.0120(10) 0.1371(12) 0.120(6) Uani 1 1 d D U . . .
H35 H 0.274759 1.049702 0.115143 0.144 Uiso 1 1 calc R U . . .
C36 C 0.3209(11) 1.0032(9) 0.2251(12) 0.098(5) Uani 1 1 d D U . . .
H36 H 0.331066 1.034665 0.263910 0.118 Uiso 1 1 calc R U . . .
C37 C 0.3374(8) 0.8639(10) 0.7822(13) 0.085(5) Uani 1 1 d D U . . .
H37 H 0.344645 0.838793 0.744217 0.102 Uiso 1 1 calc R U . . .
C38 C 0.3853(11) 0.8733(11) 0.8659(12) 0.106(6) Uani 1 1 d D U . . .
H38 H 0.424995 0.854131 0.884971 0.127 Uiso 1 1 calc R U . . .
C39 C 0.3765(12) 0.9098(11) 0.9217(17) 0.114(6) Uani 1 1 d D U . . .
H39 H 0.409963 0.916133 0.978689 0.137 Uiso 1 1 calc R U . . .
C40 C 0.3189(10) 0.9370(11) 0.8948(13) 0.108(6) Uani 1 1 d D U . . .
H40 H 0.311049 0.960942 0.933419 0.129 Uiso 1 1 calc R U . . .
C41 C 0.2733(11) 0.9288(9) 0.8108(12) 0.089(5) Uani 1 1 d D U . . .
H41 H 0.235195 0.950502 0.790575 0.107 Uiso 1 1 calc R U . . .
C42 C 0.2792(9) 0.8910(7) 0.7538(12) 0.066(4) Uani 1 1 d D U . . .
C43 C 0.2267(8) 0.8781(6) 0.6616(11) 0.053(4) Uani 1 1 d . . . . .
H43A H 0.245360 0.854793 0.630788 0.063 Uiso 1 1 calc R U . . .
H43B H 0.193370 0.854718 0.666541 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1952(7) 0.9298(6) 0.6064(10) 0.035(3) Uani 1 1 d . . . . .
H44 H 0.170476 0.950618 0.631973 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2450(8) 0.9708(8) 0.6003(13) 0.052(5) Uani 1 1 d . . . . .
C46 C 0.0953(8) 0.8892(6) 0.4898(11) 0.036(3) Uani 1 1 d . U . . .
C47 C 0.0565(7) 0.8779(6) 0.3983(10) 0.039(3) Uani 1 1 d . U . . .
H47 H 0.084641 0.870333 0.369930 0.047 Uiso 1 1 calc R U . . .
C48 C 0.0110(8) 0.9285(6) 0.3515(13) 0.060(5) Uani 1 1 d . . . . .
H48A H -0.018422 0.933687 0.377754 0.072 Uiso 1 1 calc R U . . .
H48B H 0.036978 0.963656 0.363113 0.072 Uiso 1 1 calc R U . . .
C49 C -0.0277(11) 0.9223(12) 0.2553(14) 0.101(6) Uani 1 1 d D U . . .
C50 C -0.0926(11) 0.9115(14) 0.2205(15) 0.123(7) Uani 1 1 d D U . . .
H50 H -0.112815 0.910613 0.257505 0.148 Uiso 1 1 calc R U . . .
C51 C -0.1279(15) 0.9021(15) 0.1321(14) 0.149(7) Uani 1 1 d D U . . .
H51 H -0.172641 0.897027 0.109686 0.178 Uiso 1 1 calc R U . . .
C52 C -0.1022(12) 0.8994(15) 0.0740(18) 0.149(7) Uani 1 1 d D U . . .
H52 H -0.126716 0.889414 0.014376 0.179 Uiso 1 1 calc R U . . .
C53 C -0.0381(13) 0.9125(14) 0.1095(14) 0.138(7) Uani 1 1 d D U . . .
H53 H -0.018052 0.913544 0.072339 0.165 Uiso 1 1 calc R U . . .
C54 C -0.0020(12) 0.9242(13) 0.1975(13) 0.119(6) Uani 1 1 d D U . . .
H54 H 0.041805 0.933829 0.218634 0.143 Uiso 1 1 calc R U . . .
C55 C 0.5704(12) 0.5650(12) 0.1931(14) 0.102(5) Uani 1 1 d . U . . .
H55 H 0.543825 0.546258 0.213313 0.123 Uiso 1 1 calc R U . . .
C56 C 0.5646(14) 0.5491(13) 0.1122(16) 0.123(6) Uani 1 1 d . U . . .
H56 H 0.535887 0.519954 0.078569 0.148 Uiso 1 1 calc R U . . .
C57 C 0.6005(14) 0.5762(14) 0.0846(16) 0.124(6) Uani 1 1 d . U . . .
H57 H 0.598145 0.566149 0.029719 0.148 Uiso 1 1 calc R U . . .
C58 C 0.6425(13) 0.6197(14) 0.1336(16) 0.120(6) Uani 1 1 d . U . . .
H58 H 0.665187 0.641243 0.109933 0.144 Uiso 1 1 calc R U . . .
C59 C 0.6503(11) 0.6306(12) 0.2162(14) 0.095(5) Uani 1 1 d . U . . .
H59 H 0.683363 0.655748 0.252380 0.114 Uiso 1 1 calc R U . . .
C60 C 0.6131(10) 0.6071(10) 0.2482(13) 0.078(5) Uani 1 1 d . U . . .
C61 C 0.6206(9) 0.6219(8) 0.3369(10) 0.058(5) Uani 1 1 d . . . . .
H61A H 0.583201 0.644673 0.330144 0.070 Uiso 1 1 calc R U . . .
H61B H 0.658929 0.646290 0.366452 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6272(7) 0.5706(6) 0.3963(10) 0.036(3) Uani 1 1 d . . . . .
H62 H 0.585727 0.549483 0.370955 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6792(9) 0.5299(8) 0.3999(13) 0.049(5) Uani 1 1 d . . . . .
C64 C 0.5998(7) 0.6121(6) 0.5092(10) 0.034(3) Uani 1 1 d . U . . .
C65 C 0.6244(7) 0.6227(6) 0.6028(10) 0.040(3) Uani 1 1 d . U . . .
H65 H 0.671439 0.630076 0.630374 0.048 Uiso 1 1 calc R U . . .
C66 C 0.6092(8) 0.5713(7) 0.6471(12) 0.059(5) Uani 1 1 d . . . . .
H66A H 0.562468 0.565124 0.618873 0.070 Uiso 1 1 calc R U . . .
H66B H 0.629270 0.536610 0.637471 0.070 Uiso 1 1 calc R U . . .
C67 C 0.6325(8) 0.5793(9) 0.7438(12) 0.072(4) Uani 1 1 d D U . . .
C68 C 0.5905(11) 0.5954(10) 0.7759(13) 0.086(5) Uani 1 1 d D U . . .
H68 H 0.546751 0.601299 0.736741 0.104 Uiso 1 1 calc R U . . .
C69 C 0.6116(11) 0.6028(12) 0.8638(12) 0.104(5) Uani 1 1 d D U . . .
H69 H 0.581897 0.611076 0.885521 0.125 Uiso 1 1 calc R U . . .
C70 C 0.6755(10) 0.5984(12) 0.9206(15) 0.114(6) Uani 1 1 d D U . . .
H70 H 0.690430 0.607290 0.980589 0.137 Uiso 1 1 calc R U . . .
C71 C 0.7178(12) 0.5812(11) 0.8903(12) 0.107(5) Uani 1 1 d D U . . .
H71 H 0.761304 0.574154 0.929592 0.129 Uiso 1 1 calc R U . . .
C72 C 0.6956(10) 0.5743(10) 0.8015(11) 0.091(5) Uani 1 1 d D U . . .
H72 H 0.725325 0.565815 0.779717 0.109 Uiso 1 1 calc R U . . .
N1 N 0.3620(6) 1.0537(5) 0.6118(8) 0.047(3) Uani 1 1 d . . . . .
H1A H 0.332146 1.076042 0.616703 0.056 Uiso 1 1 calc R U . . .
H1B H 0.381127 1.032076 0.660830 0.056 Uiso 1 1 calc R U . . .
N2 N 0.4080(6) 1.1481(5) 0.4812(9) 0.044(3) Uani 1 1 d . U . . .
H2A H 0.429193 1.173905 0.521037 0.053 Uiso 1 1 calc R U . . .
N3 N 0.2897(5) 0.9479(4) 0.3908(8) 0.041(3) Uani 1 1 d . . . . .
H3A H 0.256490 0.925386 0.385155 0.050 Uiso 1 1 calc R U . . .
H3B H 0.276556 0.969751 0.342042 0.050 Uiso 1 1 calc R U . . .
N4 N 0.4198(6) 0.8520(5) 0.5200(9) 0.041(3) Uani 1 1 d . U . . .
H4A H 0.413571 0.826016 0.480118 0.049 Uiso 1 1 calc R U . . .
N5 N 0.1529(7) 0.9134(5) 0.5181(9) 0.041(3) Uani 1 1 d . U . . .
H5A H 0.166194 0.919963 0.478695 0.050 Uiso 1 1 calc R U . . .
N6 N 0.0159(6) 0.8251(5) 0.3902(8) 0.042(3) Uani 1 1 d . . . . .
H6A H 0.036364 0.793427 0.385161 0.050 Uiso 1 1 calc R U . . .
H6B H -0.022081 0.827896 0.341383 0.050 Uiso 1 1 calc R U . . .
N7 N 0.5891(5) 0.6743(5) 0.6112(8) 0.042(3) Uani 1 1 d . . . . .
H7C H 0.612927 0.706171 0.617439 0.051 Uiso 1 1 calc R U . . .
H7D H 0.583057 0.670789 0.659596 0.051 Uiso 1 1 calc R U . . .
N8 N 0.6421(6) 0.5860(5) 0.4829(9) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.680900 0.578721 0.523597 0.044 Uiso 1 1 calc R U . . .
O1 O 0.4295(5) 1.2565(4) 0.4403(7) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.4799(6) 1.2073(5) 0.3741(9) 0.058(4) Uani 1 1 d . . . . .
O3 O 0.3618(5) 1.0600(4) 0.4527(7) 0.039(2) Uani 1 1 d . U . . .
O4 O 0.3943(5) 0.9415(4) 0.5498(7) 0.042(2) Uani 1 1 d . U . . .
O5 O 0.4686(4) 0.7454(4) 0.5583(7) 0.042(3) Uani 1 1 d . . . . .
O6 O 0.5639(6) 0.7936(5) 0.6264(10) 0.065(4) Uani 1 1 d . . . . .
O7 O 0.2755(5) 0.9494(4) 0.5593(7) 0.045(3) Uani 1 1 d . . . . .
O8 O 0.2485(6) 1.0214(5) 0.6243(9) 0.053(3) Uani 1 1 d . . . . .
O9 O 0.0761(5) 0.8779(4) 0.5490(7) 0.042(2) Uani 1 1 d . U . . .
O10 O 0.5431(5) 0.6224(4) 0.4510(7) 0.038(2) Uani 1 1 d . U . . .
O11 O 0.6668(6) 0.4785(5) 0.3770(9) 0.054(3) Uani 1 1 d . . . . .
O12 O 0.7362(4) 0.5508(4) 0.4434(7) 0.042(3) Uani 1 1 d . . . . .
O13 O 0.2584(8) 0.8367(7) 0.4799(13) 0.102(6) Uani 1 1 d . . . . .
O14 O 0.1592(8) 0.7656(7) 0.4826(12) 0.106(6) Uani 1 1 d . . . . .
O15 O 0.2296(7) 0.6636(5) 0.4843(12) 0.093(5) Uani 1 1 d . . . . .
O16 O 0.3328(8) 0.7352(7) 0.4834(13) 0.109(6) 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 92.7(6) . 2_656 ?
O1 Ni1 N6 94.3(4) . 4_556 ?
O1 Ni1 N6 92.3(4) 2_656 4_556 ?
O1 Ni1 N6 92.3(4) . 3 ?
O1 Ni1 N6 94.3(4) 2_656 3 ?
N6 Ni1 N6 170.4(6) 4_556 3 ?
O1 Ni1 O9 172.8(4) . 3 ?
O1 Ni1 O9 85.6(4) 2_656 3 ?
N6 Ni1 O9 92.8(4) 4_556 3 ?
N6 Ni1 O9 80.8(4) 3 3 ?
O1 Ni1 O9 85.6(4) . 4_556 ?
O1 Ni1 O9 172.8(4) 2_656 4_556 ?
N6 Ni1 O9 80.8(4) 4_556 4_556 ?
N6 Ni1 O9 92.8(4) 3 4_556 ?
O9 Ni1 O9 96.9(5) 3 4_556 ?
O7 Ni2 O12 91.2(4) . 3_455 ?
O7 Ni2 N3 94.3(4) . . ?
O12 Ni2 N3 93.4(4) 3_455 . ?
O7 Ni2 N1 93.2(5) . . ?
O12 Ni2 N1 93.7(4) 3_455 . ?
N3 Ni2 N1 169.6(4) . . ?
O7 Ni2 O4 86.6(4) . . ?
O12 Ni2 O4 173.4(4) 3_455 . ?
N3 Ni2 O4 80.6(4) . . ?
N1 Ni2 O4 92.7(4) . . ?
O7 Ni2 O3 173.2(4) . . ?
O12 Ni2 O3 86.9(4) 3_455 . ?
N3 Ni2 O3 92.3(4) . . ?
N1 Ni2 O3 80.4(4) . . ?
O4 Ni2 O3 96.0(4) . . ?
O5 Ni3 O5 90.9(5) . 2_656 ?
O5 Ni3 N7 94.5(4) . 2_656 ?
O5 Ni3 N7 93.0(4) 2_656 2_656 ?
O5 Ni3 N7 93.0(4) . . ?
O5 Ni3 N7 94.5(4) 2_656 . ?
N7 Ni3 N7 169.2(6) 2_656 . ?
O5 Ni3 O10 173.2(4) . . ?
O5 Ni3 O10 86.7(4) 2_656 . ?
N7 Ni3 O10 91.9(4) 2_656 . ?
N7 Ni3 O10 80.8(4) . . ?
O5 Ni3 O10 86.7(4) . 2_656 ?
O5 Ni3 O10 173.2(4) 2_656 2_656 ?
N7 Ni3 O10 80.8(4) 2_656 2_656 ?
N7 Ni3 O10 91.9(4) . 2_656 ?
O10 Ni3 O10 96.3(5) . 2_656 ?
C2 C1 C6 114(2) . . ?
C2 C1 H1 122.8 . . ?
C6 C1 H1 122.8 . . ?
C3 C2 C1 127(3) . . ?
C3 C2 H2 116.6 . . ?
C1 C2 H2 116.6 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 H3 123.4 . . ?
C2 C3 H3 123.4 . . ?
C5 C4 C3 124(3) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 118.0(19) . . ?
C5 C6 C7 125.0(18) . . ?
C1 C6 C7 117.0(18) . . ?
C8 C7 C6 116.3(14) . . ?
C8 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 C7 114.3(13) . . ?
N2 C8 C9 106.4(12) . . ?
C7 C8 C9 111.7(12) . . ?
N2 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
O2 C9 O1 125.7(14) . . ?
O2 C9 C8 123.1(14) . . ?
O1 C9 C8 110.5(14) . . ?
O3 C10 N2 117.9(15) . . ?
O3 C10 C11 122.9(14) . . ?
N2 C10 C11 119.1(14) . . ?
C10 C11 N1 108.8(13) . . ?
C10 C11 C12 110.2(14) . . ?
N1 C11 C12 111.0(12) . . ?
C10 C11 H11 108.9 . . ?
N1 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
C13 C12 C11 114.9(15) . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C18 115(2) . . ?
C14 C13 C12 121.9(17) . . ?
C18 C13 C12 122.8(17) . . ?
C13 C14 C15 126(2) . . ?
C13 C14 H14 116.8 . . ?
C15 C14 H14 116.8 . . ?
C16 C15 C14 116(2) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C15 C16 C17 120(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 122(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 120(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 125(3) . . ?
C24 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
C19 C20 C21 117(3) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 117(3) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
C21 C22 C23 127(3) . . ?
C21 C22 H22 116.5 . . ?
C23 C22 H22 116.5 . . ?
C24 C23 C22 118(2) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C19 C24 C23 115(2) . . ?
C19 C24 C25 125.6(18) . . ?
C23 C24 C25 119.5(18) . . ?
C24 C25 C26 115.8(14) . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
N4 C26 C25 112.2(13) . . ?
N4 C26 C27 105.3(12) . . ?
C25 C26 C27 113.9(12) . . ?
N4 C26 H26 108.4 . . ?
C25 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
O6 C27 O5 127.6(15) . . ?
O6 C27 C26 121.3(14) . . ?
O5 C27 C26 110.8(15) . . ?
O4 C28 N4 117.8(15) . . ?
O4 C28 C29 122.8(14) . . ?
N4 C28 C29 119.2(14) . . ?
C28 C29 N3 107.4(12) . . ?
C28 C29 C30 111.3(13) . . ?
N3 C29 C30 109.8(11) . . ?
C28 C29 H29 109.4 . . ?
N3 C29 H29 109.4 . . ?
C30 C29 H29 109.4 . . ?
C31 C30 C29 112.8(15) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 117.1(19) . . ?
C36 C31 C30 120.5(15) . . ?
C32 C31 C30 122.5(16) . . ?
C31 C32 C33 123(2) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 118(2) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C37 C38 120(2) . . ?
C42 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 121(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 118(2) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C40 C41 C42 124(2) . . ?
C40 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C41 C42 C37 116.6(19) . . ?
C41 C42 C43 124.8(16) . . ?
C37 C42 C43 118.6(15) . . ?
C44 C43 C42 115.2(13) . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
N5 C44 C43 110.8(12) . . ?
N5 C44 C45 106.0(12) . . ?
C43 C44 C45 111.7(13) . . ?
N5 C44 H44 109.4 . . ?
C43 C44 H44 109.4 . . ?
C45 C44 H44 109.4 . . ?
O8 C45 O7 124.9(17) . . ?
O8 C45 C44 120.3(17) . . ?
O7 C45 C44 114.2(15) . . ?
O9 C46 N5 116.7(15) . . ?
O9 C46 C47 122.6(14) . . ?
N5 C46 C47 120.7(14) . . ?
C46 C47 N6 108.0(12) . . ?
C46 C47 C48 111.8(13) . . ?
N6 C47 C48 108.5(11) . . ?
C46 C47 H47 109.5 . . ?
N6 C47 H47 109.5 . . ?
C48 C47 H47 109.5 . . ?
C49 C48 C47 115.5(16) . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C54 C49 C50 117(2) . . ?
C54 C49 C48 123(2) . . ?
C50 C49 C48 119.7(18) . . ?
C51 C50 C49 120(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 124(3) . . ?
C50 C51 H51 117.9 . . ?
C52 C51 H51 117.9 . . ?
C53 C52 C51 115(3) . . ?
C53 C52 H52 122.7 . . ?
C51 C52 H52 122.7 . . ?
C52 C53 C54 122(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C49 C54 C53 122(2) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C56 C55 C60 125(2) . . ?
C56 C55 H55 117.4 . . ?
C60 C55 H55 117.4 . . ?
C57 C56 C55 117(3) . . ?
C57 C56 H56 121.7 . . ?
C55 C56 H56 121.7 . . ?
C56 C57 C58 122(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C60 C59 C58 123(2) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C55 114(2) . . ?
C59 C60 C61 122(2) . . ?
C55 C60 C61 124.3(18) . . ?
C60 C61 C62 115.2(15) . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
N8 C62 C63 107.9(13) . . ?
N8 C62 C61 113.6(12) . . ?
C63 C62 C61 110.7(13) . . ?
N8 C62 H62 108.2 . . ?
C63 C62 H62 108.2 . . ?
C61 C62 H62 108.2 . . ?
O11 C63 O12 124.9(16) . . ?
O11 C63 C62 121.2(17) . . ?
O12 C63 C62 112.6(15) . . ?
O10 C64 N8 118.0(14) . . ?
O10 C64 C65 125.6(13) . . ?
N8 C64 C65 116.3(14) . . ?
C64 C65 N7 106.4(12) . . ?
C64 C65 C66 110.0(13) . . ?
N7 C65 C66 108.5(11) . . ?
C64 C65 H65 110.6 . . ?
N7 C65 H65 110.6 . . ?
C66 C65 H65 110.6 . . ?
C67 C66 C65 113.3(15) . . ?
C67 C66 H66A 108.9 . . ?
C65 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C72 C67 C68 118.1(19) . . ?
C72 C67 C66 121.3(14) . . ?
C68 C67 C66 120.4(16) . . ?
C69 C68 C67 120(2) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 120(2) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C71 120(2) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C72 119(2) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
C67 C72 C71 122(2) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C11 N1 Ni2 109.3(9) . . ?
C11 N1 H1A 109.8 . . ?
Ni2 N1 H1A 109.8 . . ?
C11 N1 H1B 109.8 . . ?
Ni2 N1 H1B 109.8 . . ?
H1A N1 H1B 108.3 . . ?
C10 N2 C8 125.1(13) . . ?
C10 N2 H2A 117.4 . . ?
C8 N2 H2A 117.4 . . ?
C29 N3 Ni2 109.6(9) . . ?
C29 N3 H3A 109.8 . . ?
Ni2 N3 H3A 109.8 . . ?
C29 N3 H3B 109.8 . . ?
Ni2 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C28 N4 C26 126.1(13) . . ?
C28 N4 H4A 117.0 . . ?
C26 N4 H4A 117.0 . . ?
C46 N5 C44 126.7(13) . . ?
C46 N5 H5A 116.6 . . ?
C44 N5 H5A 116.6 . . ?
C47 N6 Ni1 110.1(8) . 3_445 ?
C47 N6 H6A 109.6 . . ?
Ni1 N6 H6A 109.6 3_445 . ?
C47 N6 H6B 109.6 . . ?
Ni1 N6 H6B 109.6 3_445 . ?
H6A N6 H6B 108.1 . . ?
C65 N7 Ni3 110.6(9) . . ?
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 125.3(13) . . ?
C64 N8 H8A 117.3 . . ?
C62 N8 H8A 117.3 . . ?
C9 O1 Ni1 121.7(9) . . ?
C10 O3 Ni2 110.8(10) . . ?
C28 O4 Ni2 110.0(10) . . ?
C27 O5 Ni3 121.4(10) . . ?
C45 O7 Ni2 122.3(10) . . ?
C46 O9 Ni1 110.4(10) . 3_445 ?
C64 O10 Ni3 109.4(9) . . ?
C63 O12 Ni2 123.1(10) . 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 2.055(10) . ?
Ni1 O1 2.055(10) 2_656 ?
Ni1 N6 2.070(11) 4_556 ?
Ni1 N6 2.070(11) 3 ?
Ni1 O9 2.108(10) 3 ?
Ni1 O9 2.108(10) 4_556 ?
Ni2 O7 2.053(9) . ?
Ni2 O12 2.058(9) 3_455 ?
Ni2 N3 2.080(12) . ?
Ni2 N1 2.092(12) . ?
Ni2 O4 2.095(10) . ?
Ni2 O3 2.102(9) . ?
Ni3 O5 2.071(9) . ?
Ni3 O5 2.071(9) 2_656 ?
Ni3 N7 2.088(12) 2_656 ?
Ni3 N7 2.088(12) . ?
Ni3 O10 2.103(9) . ?
Ni3 O10 2.104(9) 2_656 ?
C1 C2 1.40(3) . ?
C1 C6 1.41(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.37(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.35(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.32(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.35(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.55(2) . ?
C7 C8 1.49(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 N2 1.404(18) . ?
C8 C9 1.552(19) . ?
C8 H8 0.9900 . ?
C9 O2 1.21(2) . ?
C9 O1 1.34(2) . ?
C10 O3 1.251(17) . ?
C10 N2 1.39(2) . ?
C10 C11 1.45(2) . ?
C11 N1 1.470(17) . ?
C11 C12 1.49(2) . ?
C11 H11 0.9900 . ?
C12 C13 1.47(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.366(10) . ?
C13 C18 1.375(13) . ?
C14 C15 1.374(13) . ?
C14 H14 0.9400 . ?
C15 C16 1.362(13) . ?
C15 H15 0.9400 . ?
C16 C17 1.364(13) . ?
C16 H16 0.9400 . ?
C17 C18 1.364(13) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C24 1.38(3) . ?
C19 C20 1.40(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.41(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.25(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.42(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.48(2) . ?
C25 C26 1.502(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 N4 1.429(18) . ?
C26 C27 1.53(2) . ?
C26 H26 0.9900 . ?
C27 O6 1.24(2) . ?
C27 O5 1.303(19) . ?
C28 O4 1.286(17) . ?
C28 N4 1.38(2) . ?
C28 C29 1.42(2) . ?
C29 N3 1.502(17) . ?
C29 C30 1.528(18) . ?
C29 H29 0.9900 . ?
C30 C31 1.52(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C36 1.363(13) . ?
C31 C32 1.363(10) . ?
C32 C33 1.369(12) . ?
C32 H32 0.9400 . ?
C33 C34 1.365(13) . ?
C33 H33 0.9400 . ?
C34 C35 1.358(13) . ?
C34 H34 0.9400 . ?
C35 C36 1.358(12) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C42 1.367(12) . ?
C37 C38 1.371(10) . ?
C37 H37 0.9400 . ?
C38 C39 1.355(12) . ?
C38 H38 0.9400 . ?
C39 C40 1.358(12) . ?
C39 H39 0.9400 . ?
C40 C41 1.352(12) . ?
C40 H40 0.9400 . ?
C41 C42 1.359(12) . ?
C41 H41 0.9400 . ?
C42 C43 1.52(2) . ?
C43 C44 1.496(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 N5 1.424(19) . ?
C44 C45 1.54(2) . ?
C44 H44 0.9900 . ?
C45 O8 1.234(19) . ?
C45 O7 1.30(2) . ?
C46 O9 1.301(16) . ?
C46 N5 1.32(2) . ?
C46 C47 1.43(2) . ?
C47 N6 1.515(17) . ?
C47 C48 1.539(19) . ?
C47 H47 0.9900 . ?
C48 C49 1.47(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C54 1.364(10) . ?
C49 C50 1.372(13) . ?
C50 C51 1.366(13) . ?
C50 H50 0.9400 . ?
C51 C52 1.369(13) . ?
C51 H51 0.9400 . ?
C52 C53 1.364(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.372(13) . ?
C53 H53 0.9400 . ?
C54 H54 0.9400 . ?
C55 C56 1.37(3) . ?
C55 C60 1.41(3) . ?
C55 H55 0.9400 . ?
C56 C57 1.29(3) . ?
C56 H56 0.9400 . ?
C57 C58 1.39(3) . ?
C57 H57 0.9400 . ?
C58 C59 1.36(3) . ?
C58 H58 0.9400 . ?
C59 C60 1.33(3) . ?
C59 H59 0.9400 . ?
C60 C61 1.48(2) . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 N8 1.399(18) . ?
C62 C63 1.51(2) . ?
C62 H62 0.9900 . ?
C63 O11 1.248(18) . ?
C63 O12 1.29(2) . ?
C64 O10 1.263(17) . ?
C64 N8 1.389(18) . ?
C64 C65 1.45(2) . ?
C65 N7 1.496(17) . ?
C65 C66 1.54(2) . ?
C65 H65 0.9900 . ?
C66 C67 1.49(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C72 1.352(12) . ?
C67 C68 1.368(12) . ?
C68 C69 1.357(12) . ?
C68 H68 0.9400 . ?
C69 C70 1.361(13) . ?
C69 H69 0.9400 . ?
C70 C71 1.361(13) . ?
C70 H70 0.9400 . ?
C71 C72 1.367(12) . ?
C71 H71 0.9400 . ?
C72 H72 0.9400 . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.8700 . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 H4A 0.8700 . ?
N5 H5A 0.8700 . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 H7C 0.9000 . ?
N7 H7D 0.9000 . ?
N8 H8A 0.8700 . ?
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 0.249 0.000 760 168 ' '
2 0.000 0.749 0.000 760 168 ' '
3 0.205 0.249 0.366 13 0 ' '
4 0.705 0.749 0.366 13 0 ' '
5 0.000 0.000 0.500 6 1 ' '
6 0.500 0.008 0.500 6 0 ' '
7 0.500 0.500 0.500 6 1 ' '
8 0.000 0.508 0.500 6 0 ' '
9 0.794 0.249 0.633 13 0 ' '
10 0.294 0.749 0.633 13 0 ' '
