#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/18/4001877.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_4001877
loop_
_publ_author_name
'Jeong, Seok'
'Kim, Dongwook'
'Shin, Sunyoung'
'Moon, Dohyun'
'Cho, Sung June'
'Lah, Myoung Soo'
_publ_section_title
;
 Combinational Synthetic Approaches for Isoreticular and Polymorphic
 Metal--Organic Frameworks with Tuned Pore Geometries and Surface
 Properties
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1711
_journal_paper_doi               10.1021/cm404239s
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C19 H12 N2 Ni O6'
_chemical_formula_weight         423.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.4690(13)
_cell_length_b                   9.4690(13)
_cell_length_c                   22.233(4)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.35
_cell_volume                     1726.4(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89999
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5053
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.13(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         355
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.902
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4489
_refine_ls_wR_factor_ref         0.4735
_reflns_number_gt                236
_reflns_number_total             355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm404239s_si_004.cif
_cod_data_source_block           p13_016p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               4001877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.2500 0.275(9) Uani 1 12 d SDU .
O1 O 0.221(2) 0.222(2) 0.2500 0.29(2) Uani 0.50 2 d SPDU 1
C1 C 0.317(3) 0.1585(15) 0.2500 0.29(6) Uani 0.50 4 d SPDU 1
C2 C 0.492(3) 0.2462(15) 0.2500 0.19(3) Uani 0.50 4 d SPDU 1
C3 C 0.5830(14) 0.4170(14) 0.2500 0.21(4) Uani 0.50 4 d SPDU 1
H3 H 0.5251 0.4749 0.2500 0.258 Uiso 0.50 4 calc SPR 1
O2 O 0.245(2) 0.1223(10) 0.2500 0.173(14) Uani 0.50 4 d SPDU 2
O3 O 0.319(5) 0.403(4) 0.2500 0.23(2) Uani 0.25 2 d SPDU 2
C4 C 0.351(2) 0.290(2) 0.2500 0.116(17) Uani 0.25 2 d SPDU 2
C5 C 0.5225(14) 0.3349(11) 0.2500 0.20(3) Uani 0.50 2 d SPDU 2
N1N N 0.0000 0.0000 0.1565(9) 0.251(16) Uani 1 6 d SDU 1
C2N C 0.111(2) 0.141(3) 0.1270(10) 0.049(10) Uani 0.17 1 d PDU 1
C3N C 0.111(3) 0.137(3) 0.0646(10) 0.100(16) Uani 0.17 1 d PDU 1
C4N C 0.0000 0.0000 0.0323(5) 0.195(19) Uani 1 6 d SDU 1
C5N C -0.105(6) -0.142(4) 0.0626(15) 0.28(7) Uani 0.17 1 d PDU 1
C6N C -0.104(6) -0.142(4) 0.1251(15) 0.34(9) Uani 0.17 1 d PDU 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0058 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0108 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0183 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2308 1.6877 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ni1 O2 120.0 4 .
O2 Ni1 O2 120.0 4 3
O2 Ni1 O2 120.000(1) . 3
O2 Ni1 N1N 90.000(1) 4 14_556
O2 Ni1 N1N 90.000(1) . 14_556
O2 Ni1 N1N 90.0 3 14_556
O2 Ni1 N1N 90.000(1) 4 .
O2 Ni1 N1N 90.000(1) . .
O2 Ni1 N1N 90.0 3 .
N1N Ni1 N1N 180.000(1) 14_556 .
O2 Ni1 O1 150.3(4) 4 .
O2 Ni1 O1 30.3(4) . .
O2 Ni1 O1 89.7(5) 3 .
N1N Ni1 O1 90.000(4) 14_556 .
N1N Ni1 O1 90.000(4) . .
O2 Ni1 O1 30.3(4) 4 21
O2 Ni1 O1 150.3(4) . 21
O2 Ni1 O1 89.7(5) 3 21
N1N Ni1 O1 90.000(4) 14_556 21
N1N Ni1 O1 90.000(4) . 21
O1 Ni1 O1 179.5(9) . 21
O2 Ni1 O1 89.7(4) 4 20
O2 Ni1 O1 30.3(4) . 20
O2 Ni1 O1 150.3(5) 3 20
N1N Ni1 O1 90.000(2) 14_556 20
N1N Ni1 O1 90.000(2) . 20
O1 Ni1 O1 60.5(9) . 20
O1 Ni1 O1 120.000(3) 21 20
O2 Ni1 O1 150.3(5) 4 19
O2 Ni1 O1 89.7(5) . 19
O2 Ni1 O1 30.3(4) 3 19
N1N Ni1 O1 90.000(2) 14_556 19
N1N Ni1 O1 90.000(2) . 19
O1 Ni1 O1 59.5(9) . 19
O1 Ni1 O1 120.000(2) 21 19
O1 Ni1 O1 120.000(2) 20 19
O2 Ni1 O1 89.7(4) 4 3
O2 Ni1 O1 150.3(4) . 3
O2 Ni1 O1 30.3(4) 3 3
N1N Ni1 O1 90.000(2) 14_556 3
N1N Ni1 O1 90.000(2) . 3
O1 Ni1 O1 120.000(2) . 3
O1 Ni1 O1 59.5(9) 21 3
O1 Ni1 O1 179.5(9) 20 3
O1 Ni1 O1 60.5(9) 19 3
O2 Ni1 O1 30.3(4) 4 4
O2 Ni1 O1 89.7(4) . 4
O2 Ni1 O1 150.3(5) 3 4
N1N Ni1 O1 90.000(2) 14_556 4
N1N Ni1 O1 90.000(2) . 4
O1 Ni1 O1 120.000(3) . 4
O1 Ni1 O1 60.5(9) 21 4
O1 Ni1 O1 59.5(9) 20 4
O1 Ni1 O1 179.5(9) 19 4
O1 Ni1 O1 120.000(5) 3 4
C1 O1 Ni1 96.4(14) . .
O1 C1 O1 107(2) 20 .
O1 C1 C2 126.6(11) 20 .
O1 C1 C2 126.6(11) . .
C3 C2 C3 116(3) . 3_655
C3 C2 C1 122.0(14) . .
C3 C2 C1 122.0(14) 3_655 .
C2 C3 C2 124(3) . 4_665
C4 O2 C4 102(2) 20 .
C4 O2 Ni1 129.0(10) 20 .
C4 O2 Ni1 129.0(10) . .
O3 C4 O2 129(3) . .
O3 C4 C5 117(2) . .
O2 C4 C5 113.9(17) . .
C5 C5 C5 120.000(3) 21_665 20
C5 C5 C4 134.8(9) 21_665 .
C5 C5 C4 105.2(9) 20 .
C2N N1N C2N 32(2) 21 3
C2N N1N C2N 72(2) 21 4
C2N N1N C2N 99.4(15) 3 4
C2N N1N C2N 119(2) 21 .
C2N N1N C2N 99.4(15) 3 .
C2N N1N C2N 99.4(15) 4 .
C2N N1N C2N 99.4(15) 21 19
C2N N1N C2N 72(2) 3 19
C2N N1N C2N 119(2) 4 19
C2N N1N C2N 32(2) . 19
C2N N1N C2N 99.4(15) 21 20
C2N N1N C2N 119(2) 3 20
C2N N1N C2N 32(2) 4 20
C2N N1N C2N 72(2) . 20
C2N N1N C2N 99.4(15) 19 20
C2N N1N C6N 23(3) 21 .
C2N N1N C6N 55(3) 3 .
C2N N1N C6N 49(3) 4 .
C2N N1N C6N 122(2) . .
C2N N1N C6N 113(2) 19 .
C2N N1N C6N 79(3) 20 .
C2N N1N C6N 49(3) 21 19
C2N N1N C6N 79(3) 3 19
C2N N1N C6N 23(3) 4 19
C2N N1N C6N 113(2) . 19
C2N N1N C6N 122(2) 19 19
C2N N1N C6N 55(3) 20 19
C6N N1N C6N 26(6) . 19
C2N N1N C6N 55(3) 21 20
C2N N1N C6N 23(3) 3 20
C2N N1N C6N 113(2) 4 20
C2N N1N C6N 79(3) . 20
C2N N1N C6N 49(3) 19 20
C2N N1N C6N 122(2) 20 20
C6N N1N C6N 75(5) . 20
C6N N1N C6N 97(2) 19 20
C2N N1N C6N 122(2) 21 21
C2N N1N C6N 113(2) 3 21
C2N N1N C6N 79(3) 4 21
C2N N1N C6N 23(3) . 21
C2N N1N C6N 55(3) 19 21
C2N N1N C6N 49(3) 20 21
C6N N1N C6N 113(4) . 21
C6N N1N C6N 97.1(19) 19 21
C6N N1N C6N 97.1(19) 20 21
C2N N1N C6N 113(2) 21 3
C2N N1N C6N 122(2) 3 3
C2N N1N C6N 55(3) 4 3
C2N N1N C6N 49(3) . 3
C2N N1N C6N 79(3) 19 3
C2N N1N C6N 23(3) 20 3
C6N N1N C6N 97.1(19) . 3
C6N N1N C6N 75(5) 19 3
C6N N1N C6N 113(4) 20 3
C6N N1N C6N 26(6) 21 3
C2N N1N C6N 79(3) 21 4
C2N N1N C6N 49(3) 3 4
C2N N1N C6N 122(2) 4 4
C2N N1N C6N 55(3) . 4
C2N N1N C6N 23(3) 19 4
C2N N1N C6N 113(2) 20 4
C6N N1N C6N 97.1(19) . 4
C6N N1N C6N 113(4) 19 4
C6N N1N C6N 26(6) 20 4
C6N N1N C6N 75(5) 21 4
C6N N1N C6N 97.1(19) 3 4
C6N C2N C2N 146(4) 21 19
C6N C2N C6N 14(4) 21 3
C2N C2N C6N 133(2) 19 3
C6N C2N C6N 132(6) 21 4
C2N C2N C6N 14(3) 19 4
C6N C2N C6N 119(3) 3 4
C6N C2N N1N 79(4) 21 .
C2N C2N N1N 73.8(10) 19 .
C6N C2N N1N 65.9(18) 3 .
C6N C2N N1N 62.9(19) 4 .
C6N C2N C3N 84(4) 21 .
C2N C2N C3N 90.5(11) 19 .
C6N C2N C3N 87(2) 3 .
C6N C2N C3N 88(2) 4 .
N1N C2N C3N 117(2) . .
C6N C2N C5N 65(4) 21 21
C2N C2N C5N 108(2) 19 21
C6N C2N C5N 68(3) 3 21
C6N C2N C5N 102(3) 4 21
N1N C2N C5N 111(2) . 21
C3N C2N C5N 20(2) . 21
C6N C2N C3N 109(5) 21 19
C2N C2N C3N 60.5(16) 19 19
C6N C2N C3N 107(3) 3 19
C6N C2N C3N 59(2) 4 19
N1N C2N C3N 105(2) . 19
C3N C2N C3N 30(2) . 19
C5N C2N C3N 48(3) 21 19
C6N C2N C2N 27(4) 21 20
C2N C2N C2N 120.000(11) 19 20
C6N C2N C2N 13(2) 3 20
C6N C2N C2N 106(2) 4 20
N1N C2N C2N 54.2(11) . 20
C3N C2N C2N 88.5(12) . 20
C5N C2N C2N 71(3) 21 20
C3N C2N C2N 103.1(12) 19 20
C6N C2N C6N 118(5) 21 20
C2N C2N C6N 28.7(17) 19 20
C6N C2N C6N 104(4) 3 20
C6N C2N C6N 15(3) 4 20
N1N C2N C6N 50.7(16) . 20
C3N C2N C6N 88(2) . 20
C5N C2N C6N 99(2) 21 20
C3N C2N C6N 62(2) 19 20
C2N C2N C6N 91.4(17) 20 20
C6N C2N C5N 48(4) 21 3
C2N C2N C5N 115.1(10) 19 3
C6N C2N C5N 49(2) 3 3
C6N C2N C5N 106(2) 4 3
N1N C2N C5N 96(2) . 3
C3N C2N C5N 38(2) . 3
C5N C2N C5N 19(4) 21 3
C3N C2N C5N 61.4(15) 19 3
C2N C2N C5N 52.1(18) 20 3
C6N C2N C5N 98(2) 20 3
C6N C2N C5N 113(5) 21 4
C2N C2N C5N 49.8(13) 19 4
C6N C2N C5N 107(3) 3 4
C6N C2N C5N 46.5(18) 4 4
N1N C2N C5N 93(2) . 4
C3N C2N C5N 42(2) . 4
C5N C2N C5N 58(3) 21 4
C3N C2N C5N 14(2) 19 4
C2N C2N C5N 100.8(13) 20 4
C6N C2N C5N 48.8(19) 20 4
C5N C2N C5N 67.7(15) 3 4
C5N C3N C3N 149(4) 21 19
C5N C3N C5N 17(5) 21 3
C3N C3N C5N 133(2) 19 3
C5N C3N C5N 137(6) 21 4
C3N C3N C5N 12(2) 19 4
C5N C3N C5N 121(3) 3 4
C5N C3N C2N 96(5) 21 .
C3N C3N C2N 89.5(11) 19 .
C5N C3N C2N 94(2) 3 .
C5N C3N C2N 92(2) 4 .
C5N C3N C4N 78(4) 21 .
C3N C3N C4N 73.4(14) 19 .
C5N C3N C4N 66(2) 3 .
C5N C3N C4N 62(2) 4 .
C2N C3N C4N 122(2) . .
C5N C3N C6N 73(5) 21 21
C3N C3N C6N 108(2) 19 21
C5N C3N C6N 72(3) 3 21
C5N C3N C6N 108(3) 4 21
C2N C3N C6N 23(3) . 21
C4N C3N C6N 115(2) . 21
C5N C3N C3N 30(5) 21 20
C3N C3N C3N 120.000(11) 19 20
C5N C3N C3N 13(2) 3 20
C5N C3N C3N 108(2) 4 20
C2N C3N C3N 91.5(12) . 20
C4N C3N C3N 56.2(14) . 20
C6N C3N C3N 71(3) 21 20
C5N C3N C2N 121(5) 21 19
C3N C3N C2N 60.5(16) 19 19
C5N C3N C2N 113(3) 3 19
C5N C3N C2N 64(2) 4 19
C2N C3N C2N 29.0(15) . 19
C4N C3N C2N 109(2) . 19
C6N C3N C2N 49(2) 21 19
C3N C3N C2N 105.4(12) 20 19
C5N C3N C6N 57(4) 21 3
C3N C3N C6N 116.0(13) 19 3
C5N C3N C6N 53(2) 3 3
C5N C3N C6N 111(3) 4 3
C2N C3N C6N 41.1(17) . 3
C4N C3N C6N 98(2) . 3
C6N C3N C6N 20(4) 21 3
C3N C3N C6N 52(2) 20 3
C2N C3N C6N 63.7(16) 19 3
C5N C3N C5N 122(5) 21 20
C3N C3N C5N 28(2) 19 20
C5N C3N C5N 106(4) 3 20
C5N C3N C5N 16(4) 4 20
C2N C3N C5N 92(2) . 20
C4N C3N C5N 50.2(15) . 20
C6N C3N C5N 102(2) 21 20
C3N C3N C5N 92(2) 20 20
C2N C3N C5N 66(2) 19 20
C6N C3N C5N 101(2) 3 20
C5N C3N C6N 125(6) 21 4
C3N C3N C6N 47.7(14) 19 4
C5N C3N C6N 113(3) 3 4
C5N C3N C6N 48(2) 4 4
C2N C3N C6N 43.4(16) . 4
C4N C3N C6N 94(2) . 4
C6N C3N C6N 61(3) 21 4
C3N C3N C6N 102.1(14) 20 4
C2N C3N C6N 16(2) 19 4
C6N C3N C6N 70.7(17) 3 4
C5N C3N C6N 50(2) 20 4
C5N C4N C5N 27(6) 21 3
C5N C4N C5N 76(5) 21 4
C5N C4N C5N 98.3(19) 3 4
C5N C4N C5N 115(4) 21 .
C5N C4N C5N 98.3(19) 3 .
C5N C4N C5N 98.3(19) 4 .
C5N C4N C5N 98.3(19) 21 19
C5N C4N C5N 76(5) 3 19
C5N C4N C5N 115(4) 4 19
C5N C4N C5N 27(6) . 19
C5N C4N C5N 98.3(19) 21 20
C5N C4N C5N 115(4) 3 20
C5N C4N C5N 27(6) 4 20
C5N C4N C5N 76(5) . 20
C5N C4N C5N 98.3(19) 19 20
C5N C4N C3N 22(3) 21 .
C5N C4N C3N 48(3) 3 .
C5N C4N C3N 55(4) 4 .
C5N C4N C3N 119.7(18) . .
C5N C4N C3N 111(2) 19 .
C5N C4N C3N 79(3) 20 .
C5N C4N C3N 55(4) 21 19
C5N C4N C3N 79(3) 3 19
C5N C4N C3N 22(3) 4 19
C5N C4N C3N 111(2) . 19
C5N C4N C3N 119.7(18) 19 19
C5N C4N C3N 48(3) 20 19
C3N C4N C3N 33(3) . 19
C5N C4N C3N 48(3) 21 20
C5N C4N C3N 22(3) 3 20
C5N C4N C3N 111(2) 4 20
C5N C4N C3N 79(3) . 20
C5N C4N C3N 55(4) 19 20
C5N C4N C3N 119.7(18) 20 20
C3N C4N C3N 68(3) . 20
C3N C4N C3N 95.8(15) 19 20
C5N C4N C3N 119.7(18) 21 21
C5N C4N C3N 111(2) 3 21
C5N C4N C3N 79(3) 4 21
C5N C4N C3N 22(3) . 21
C5N C4N C3N 48(3) 19 21
C5N C4N C3N 55(4) 20 21
C3N C4N C3N 115(2) . 21
C3N C4N C3N 95.8(15) 19 21
C3N C4N C3N 95.8(15) 20 21
C5N C4N C3N 111(2) 21 3
C5N C4N C3N 119.7(18) 3 3
C5N C4N C3N 48(3) 4 3
C5N C4N C3N 55(4) . 3
C5N C4N C3N 79(3) 19 3
C5N C4N C3N 22(3) 20 3
C3N C4N C3N 95.8(15) . 3
C3N C4N C3N 68(3) 19 3
C3N C4N C3N 115(2) 20 3
C3N C4N C3N 33(3) 21 3
C5N C4N C3N 79(3) 21 4
C5N C4N C3N 55(4) 3 4
C5N C4N C3N 119.7(18) 4 4
C5N C4N C3N 48(3) . 4
C5N C4N C3N 22(3) 19 4
C5N C4N C3N 111(2) 20 4
C3N C4N C3N 95.8(15) . 4
C3N C4N C3N 115(2) 19 4
C3N C4N C3N 33(3) 20 4
C3N C4N C3N 68(3) 21 4
C3N C4N C3N 95.8(15) 3 4
C3N C5N C5N 150(5) 21 19
C3N C5N C3N 136(6) 21 4
C5N C5N C3N 13(2) 19 4
C3N C5N C3N 19(3) 21 3
C5N C5N C3N 132(2) 19 3
C3N C5N C3N 119(3) 4 3
C3N C5N C4N 80(4) 21 .
C5N C5N C4N 77(3) 19 .
C3N C5N C4N 66(2) 4 .
C3N C5N C4N 63(2) 3 .
C3N C5N C6N 85(5) 21 .
C5N C5N C6N 90(3) 19 .
C3N C5N C6N 87(4) 4 .
C3N C5N C6N 88(4) 3 .
C4N C5N C6N 119(3) . .
C3N C5N C6N 106(6) 21 19
C5N C5N C6N 66(4) 19 19
C3N C5N C6N 64(4) 4 19
C3N C5N C6N 104(3) 3 19
C4N C5N C6N 110(3) . 19
C6N C5N C6N 24(5) . 19
C3N C5N C2N 64(4) 21 21
C5N C5N C2N 109(3) 19 21
C3N C5N C2N 104(3) 4 21
C3N C5N C2N 68(3) 3 21
C4N C5N C2N 113(3) . 21
C6N C5N C2N 21(3) . 21
C6N C5N C2N 44(2) 19 21
C3N C5N C5N 31(4) 21 20
C5N C5N C5N 120.000(13) 19 20
C3N C5N C5N 107(2) 4 20
C3N C5N C5N 12(2) 3 20
C4N C5N C5N 52(3) . 20
C6N C5N C5N 90(3) . 20
C6N C5N C5N 102(2) 19 20
C2N C5N C5N 72(2) 21 20
C3N C5N C3N 118(5) 21 20
C5N C5N C3N 32(2) 19 20
C3N C5N C3N 19.1(19) 4 20
C3N C5N C3N 99(3) 3 20
C4N C5N C3N 50.6(15) . 20
C6N C5N C3N 88(3) . 20
C6N C5N C3N 68(4) 19 20
C2N C5N C3N 99(2) 21 20
C5N C5N C3N 88(2) 20 20
C3N C5N C2N 113(5) 21 4
C5N C5N C2N 52.1(18) 19 4
C3N C5N C2N 49(2) 4 4
C3N C5N C2N 106(3) 3 4
C4N C5N C2N 97(2) . 4
C6N C5N C2N 39(3) . 4
C6N C5N C2N 16(3) 19 4
C2N C5N C2N 56(2) 21 4
C5N C5N C2N 100.9(17) 20 4
C3N C5N C2N 52.3(18) 20 4
C3N C5N C2N 46(4) 21 3
C5N C5N C2N 117.2(19) 19 3
C3N C5N C2N 108(3) 4 3
C3N C5N C2N 46.4(17) 3 3
C4N C5N C2N 94(2) . 3
C6N C5N C2N 42(3) . 3
C6N C5N C2N 61(2) 19 3
C2N C5N C2N 22.6(17) 21 3
C5N C5N C2N 49.8(13) 20 3
C3N C5N C2N 96(2) 20 3
C2N C5N C2N 68.5(15) 4 3
C2N C6N C6N 153(4) 21 19
C2N C6N C2N 140(5) 21 4
C6N C6N C2N 13(2) 19 4
C2N C6N C2N 20(3) 21 3
C6N C6N C2N 134(2) 19 3
C2N C6N C2N 121(3) 4 3
C2N C6N C5N 94(5) 21 .
C6N C6N C5N 90(3) 19 .
C2N C6N C5N 92(4) 4 .
C2N C6N C5N 92(4) 3 .
C2N C6N N1N 78(3) 21 .
C6N C6N N1N 77(3) 19 .
C2N C6N N1N 65(2) 4 .
C2N C6N N1N 62.4(17) 3 .
C5N C6N N1N 120(3) . .
C2N C6N C3N 73(5) 21 21
C6N C6N C3N 109(3) 19 21
C2N C6N C3N 108(3) 4 21
C2N C6N C3N 71(3) 3 21
C5N C6N C3N 21(3) . 21
N1N C6N C3N 113(3) . 21
C2N C6N C5N 116(6) 21 19
C6N C6N C5N 66(4) 19 19
C2N C6N C5N 68(4) 4 19
C2N C6N C5N 108(3) 3 19
C5N C6N C5N 25(5) . 19
N1N C6N C5N 111(3) . 19
C3N C6N C5N 44(3) 21 19
C2N C6N C6N 34(4) 21 20
C6N C6N C6N 120.00(3) 19 20
C2N C6N C6N 107(2) 4 20
C2N C6N C6N 14(3) 3 20
C5N C6N C6N 90(3) . 20
N1N C6N C6N 52(3) . 20
C3N C6N C6N 72(2) 21 20
C5N C6N C6N 102(2) 19 20
C2N C6N C3N 123(5) 21 4
C6N C6N C3N 52(2) 19 4
C2N C6N C3N 52(2) 4 4
C2N C6N C3N 110(3) 3 4
C5N C6N C3N 40(3) . 4
N1N C6N C3N 97(3) . 4
C3N C6N C3N 57(2) 21 4
C5N C6N C3N 17(3) 19 4
C6N C6N C3N 100.5(17) 20 4
C2N C6N C2N 122(4) 21 20
C6N C6N C2N 31.4(17) 19 20
C2N C6N C2N 18.8(13) 4 20
C2N C6N C2N 102(3) 3 20
C5N C6N C2N 92(3) . 20
N1N C6N C2N 50.3(18) . 20
C3N C6N C2N 102(3) 21 20
C5N C6N C2N 71(4) 19 20
C6N C6N C2N 88.6(17) 20 20
C3N C6N C2N 53.9(19) 4 20
C2N C6N C3N 54(4) 21 3
C6N C6N C3N 117.6(19) 19 3
C2N C6N C3N 112(3) 4 3
C2N C6N C3N 48(2) 3 3
C5N C6N C3N 43(3) . 3
N1N C6N C3N 92(2) . 3
C3N C6N C3N 24(2) 21 3
C5N C6N C3N 62(2) 19 3
C6N C6N C3N 47.7(14) 20 3
C3N C6N C3N 69.8(17) 4 3
C2N C6N C3N 98(2) 20 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.006(17) 4
Ni1 O2 2.006(17) .
Ni1 O2 2.006(17) 3
Ni1 N1N 2.08(2) 14_556
Ni1 N1N 2.08(2) .
Ni1 O1 2.10(2) .
Ni1 O1 2.099(19) 21
Ni1 O1 2.099(19) 20
Ni1 O1 2.099(19) 19
Ni1 O1 2.099(19) 3
Ni1 O1 2.099(19) 4
O1 C1 1.318(13) .
C1 O1 1.318(14) 20
C1 C2 1.44(2) .
C2 C3 1.402(13) .
C2 C3 1.402(13) 3_655
C3 C2 1.402(13) 4_665
O2 C4 1.388(19) 20
O2 C4 1.39(2) .
O3 C4 1.26(2) .
C4 C5 1.455(19) .
C5 C5 1.35(2) 21_665
C5 C5 1.40(2) 20
N1N C2N 1.387(18) 21
N1N C2N 1.387(18) 3
N1N C2N 1.387(18) 4
N1N C2N 1.387(18) .
N1N C2N 1.387(18) 19
N1N C2N 1.387(18) 20
N1N C6N 1.39(2) .
N1N C6N 1.39(2) 19
N1N C6N 1.39(2) 20
N1N C6N 1.39(2) 21
N1N C6N 1.39(2) 3
N1N C6N 1.39(2) 4
C2N C6N 0.56(8) 21
C2N C2N 0.77(5) 19
C2N C6N 1.15(6) 3
C2N C6N 1.28(6) 4
C2N C3N 1.39(2) .
C2N C5N 1.53(5) 21
C2N C3N 1.59(3) 19
C2N C2N 1.62(5) 20
C2N C6N 1.77(6) 20
C2N C5N 1.84(5) 3
C2N C5N 1.91(5) 4
C3N C5N 0.52(7) 21
C3N C3N 0.80(7) 19
C3N C5N 1.13(8) 3
C3N C5N 1.27(8) 4
C3N C4N 1.392(19) .
C3N C6N 1.45(5) 21
C3N C3N 1.55(6) 20
C3N C2N 1.59(3) 19
C3N C6N 1.75(6) 3
C3N C5N 1.77(5) 20
C3N C6N 1.86(6) 4
C4N C5N 1.38(2) 21
C4N C5N 1.38(2) 3
C4N C5N 1.38(2) 4
C4N C5N 1.38(2) .
C4N C5N 1.38(2) 19
C4N C5N 1.38(2) 20
C4N C3N 1.392(19) 19
C4N C3N 1.392(19) 20
C4N C3N 1.392(19) 21
C4N C3N 1.392(19) 3
C4N C3N 1.392(19) 4
C5N C3N 0.52(7) 21
C5N C5N 0.64(14) 19
C5N C3N 1.13(8) 4
C5N C3N 1.27(8) 3
C5N C6N 1.39(2) .
C5N C6N 1.53(5) 19
C5N C2N 1.53(5) 21
C5N C5N 1.70(11) 20
C5N C3N 1.77(5) 20
C5N C2N 1.84(5) 4
C5N C2N 1.91(5) 3
C6N C2N 0.56(8) 21
C6N C6N 0.63(13) 19
C6N C2N 1.15(6) 4
C6N C2N 1.28(6) 3
C6N C3N 1.45(5) 21
C6N C5N 1.53(5) 19
C6N C6N 1.70(10) 20
C6N C3N 1.75(6) 4
C6N C2N 1.77(6) 20
C6N C3N 1.86(6) 3
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 -0.037 0.452 0.000 413 28 ' '
2 -0.037 0.452 0.500 413 28 ' '
