#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/18/4001879.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_4001879
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            'C39 H24 N6 Ni3 O18'
_chemical_formula_weight         1040.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 124.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.773(6)
_cell_length_b                   16.615(3)
_cell_length_c                   16.794(3)
_cell_measurement_reflns_used    59092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.21
_cell_volume                     6621(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     0.65000
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_sigmaI/netI    0.2122
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24717
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.401
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         14528
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2404
_refine_ls_R_factor_gt           0.1554
_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          0.3540
_refine_ls_wR_factor_ref         0.4137
_reflns_number_gt                4928
_reflns_number_total             14528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm404239s_si_005.cif
_cod_data_source_block           p13_014cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6620(2)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4001879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_assembly
_atom_site_disorder_group
Ni1 Ni 0.04697(7) 0.74500(16) 1.00005(11) 0.0195(6) Uani 1 1 d DU . .
Ni2 Ni 0.37159(7) 0.74662(18) 1.00052(11) 0.0209(6) Uani 1 1 d U . .
Ni3 Ni 0.20861(15) 1.26184(8) 1.0000(2) 0.0175(4) Uani 1 1 d U . .
O1 O 0.0796(8) 0.6358(10) 0.9942(16) 0.093(8) Uani 1 1 d DU . 1
O2 O 0.1161(8) 0.7478(11) 0.9943(16) 0.100(7) Uani 1 1 d DU . 1
O3 O 0.2974(4) 0.7460(6) 1.0037(7) 0.012 Uiso 1 1 d D . 1
O4 O 0.3330(5) 0.6321(6) 1.0013(9) 0.021(3) Uani 1 1 d DU . 1
O5 O 0.2522(8) 0.3721(14) 1.0106(15) 0.109(8) Uani 1 1 d DU . 1
O6 O 0.1710(3) 0.3729(3) 1.0047(5) 0.010(2) Uani 1 1 d DU . 1
C1 C 0.1659(3) 0.6268(3) 0.9976(5) 0.020(4) Uani 1 1 d RDU . 1
C2 C 0.2092(3) 0.6670(3) 1.0005(5) 0.035(3) Uani 1 1 d RU . 1
H2 H 0.2107 0.7241 1.0031 0.042 Uiso 1 1 calc R . 1
C3 C 0.2503(3) 0.6236(3) 0.9998(5) 0.028(5) Uani 1 1 d RDU . 1
C4 C 0.2480(3) 0.5401(3) 0.9961(5) 0.025(4) Uani 1 1 d RU . 1
H4 H 0.2761 0.5104 0.9956 0.031 Uiso 1 1 calc R . 1
C5 C 0.2047(3) 0.4998(3) 0.9931(5) 0.024(3) Uani 1 1 d RDU . 1
C6 C 0.1636(3) 0.5432(3) 0.9938(5) 0.037(5) Uani 1 1 d RU . 1
H6 H 0.1340 0.5157 0.9918 0.044 Uiso 1 1 calc R . 1
C7 C 0.1196(5) 0.6696(8) 0.9943(9) 0.014(3) Uani 1 1 d DU . 1
C8 C 0.2914(7) 0.6673(10) 0.9967(13) 0.077(9) Uani 1 1 d DU . 1
C9 C 0.2091(8) 0.4072(7) 0.9998(13) 0.035(3) Uani 1 1 d DU . 1
O11 O 0.3707(5) 0.8663(8) 0.9916(10) 0.027(3) Uani 1 1 d DU . 1
O12 O 0.4588(12) 0.895(3) 1.029(3) 0.277(18) Uani 1 1 d DU . 1
O13 O 0.2674(7) 1.1978(10) 0.9949(12) 0.046(5) Uani 1 1 d DU . 1
O14 O 0.2466(8) 1.0600(12) 0.9878(14) 0.089(6) Uani 1 1 d DU . 1
O15 O 0.4874(5) 1.1939(8) 1.0015(9) 0.019(3) Uani 1 1 d DU . 1
O16 O 0.4133(3) 1.2758(5) 0.9517(6) 0.059(4) Uani 1 1 d DU . 1
C11 C 0.3922(3) 1.0034(5) 1.0037(6) 0.033(5) Uani 1 1 d RDU . 1
C12 C 0.3445(3) 1.0206(5) 1.0025(6) 0.039(6) Uani 1 1 d RU . 1
H12 H 0.3234 0.9781 1.0054 0.047 Uiso 1 1 calc R . 1
C13 C 0.3277(3) 1.1000(5) 0.9970(6) 0.020(4) Uani 1 1 d RDU . 1
C14 C 0.3585(3) 1.1622(5) 0.9928(6) 0.028(5) Uani 1 1 d RU . 1
H14 H 0.3470 1.2164 0.9891 0.034 Uiso 1 1 calc R . 1
C15 C 0.4062(3) 1.1450(5) 0.9940(6) 0.024(4) Uani 1 1 d RDU . 1
C16 C 0.4231(3) 1.0656(5) 0.9995(6) 0.043(6) Uani 1 1 d RU . 1
H16 H 0.4556 1.0539 1.0003 0.052 Uiso 1 1 calc R . 1
C17 C 0.4099(6) 0.9199(7) 1.0090(9) 0.022(3) Uani 1 1 d DU . 1
C18 C 0.2791(6) 1.1222(10) 0.9951(12) 0.045(6) Uani 1 1 d DU . 1
C19 C 0.4398(5) 1.2086(7) 0.9893(8) 0.021(3) Uani 1 1 d DU . 1
O21 O 0.1515(4) 1.1912(6) 1.0008(8) 0.012(2) Uani 1 1 d DU . 1
O22 O 0.1616(8) 1.0645(13) 0.9746(14) 0.092(7) Uani 1 1 d DU . 1
O23 O 0.0391(5) 0.8617(7) 0.9970(9) 0.018(3) Uani 1 1 d DU . 1
O24 O -0.0423(6) 0.9037(9) 0.9635(10) 0.049(3) Uani 1 1 d DU . 1
O25 O -0.0713(5) 1.1885(10) 0.9922(10) 0.029(4) Uani 1 1 d DU . 1
O26 O -0.0083(3) 1.2808(5) 1.0061(6) 0.151(10) Uani 1 1 d DU . 1
C21 C 0.0898(3) 1.1051(5) 0.9998(6) 0.045(6) Uani 1 1 d RDU . 1
C22 C 0.0755(3) 1.0246(5) 0.9959(6) 0.021(4) Uani 1 1 d RU . 1
H22 H 0.0983 0.9837 0.9953 0.026 Uiso 1 1 calc R . 1
C23 C 0.0277(3) 1.0040(5) 0.9928(6) 0.032(5) Uani 1 1 d RDU . 1
C24 C -0.0058(3) 1.0639(5) 0.9936(6) 0.020(4) Uani 1 1 d RU . 1
H24 H -0.0385 1.0498 0.9915 0.025 Uiso 1 1 calc R . 1
C25 C 0.0085(3) 1.1444(5) 0.9975(6) 0.035(5) Uani 1 1 d RDU . 1
C26 C 0.0564(3) 1.1650(5) 1.0006(6) 0.051(7) Uani 1 1 d RU . 1
H26 H 0.0662 1.2200 1.0032 0.061 Uiso 1 1 calc R . 1
C27 C 0.1347(7) 1.1184(11) 0.9920(13) 0.066(8) Uani 1 1 d DU . 1
C28 C 0.0076(8) 0.9224(10) 0.9860(14) 0.107(11) Uani 1 1 d DU . 1
C29 C -0.0281(2) 1.2086(3) 0.9972(4) 0.131(12) Uani 1 1 d DU . 1
N1A N -0.0083(2) 0.7545(3) 0.8493(4) 0.021(3) Uani 1 1 d RU . .
C2A C -0.0067(2) 0.8196(3) 0.7988(4) 0.108(11) Uani 1 1 d RU . .
H2A H 0.0186 0.8628 0.8329 0.130 Uiso 1 1 calc R . .
C3A C -0.0423(2) 0.8214(3) 0.6986(4) 0.087(9) Uani 1 1 d RU . .
H3A H -0.0412 0.8659 0.6641 0.105 Uiso 1 1 calc R . .
N4A N -0.0793(2) 0.7581(3) 0.6489(4) 0.009(2) Uani 1 1 d RU . .
C5A C -0.0809(2) 0.6930(3) 0.6993(4) 0.022(3) Uani 1 1 d RU . .
H5A H -0.1062 0.6498 0.6653 0.026 Uiso 1 1 calc R . .
C6A C -0.0453(2) 0.6912(3) 0.7995(4) 0.028(4) Uani 1 1 d RU . .
H6A H -0.0464 0.6467 0.8340 0.034 Uiso 1 1 calc R . .
N1B N 0.3216(2) 0.7445(3) 0.8503(4) 0.019(3) Uani 0.50 1 d PRU . 1
C2B C 0.3486(2) 0.7513(3) 0.8033(4) 0.018(5) Uani 0.50 1 d PRU . 1
H2B H 0.3884 0.7573 0.8397 0.022 Uiso 0.50 1 calc PR A 1
C3B C 0.3174(2) 0.7493(3) 0.7030(4) 0.017(5) Uani 0.50 1 d PRU . 1
H3B H 0.3359 0.7540 0.6709 0.020 Uiso 0.50 1 calc PR B 1
N4B N 0.2592(2) 0.7406(3) 0.6497(4) 0.012(3) Uani 0.50 1 d PRU . 1
C5B C 0.2322(2) 0.7337(3) 0.6967(4) 0.009(4) Uani 0.50 1 d PRU . 1
H5B H 0.1924 0.7277 0.6602 0.011 Uiso 0.50 1 calc PR C 1
C6B C 0.2634(2) 0.7357(3) 0.7969(4) 0.017(5) Uani 0.50 1 d PRU . 1
H6B H 0.2449 0.7310 0.8290 0.020 Uiso 0.50 1 calc PR D 1
N12B N 0.3216(2) 0.7445(3) 0.8503(4) 0.019(3) Uani 0.50 1 d PRU . 2
C22B C 0.3167(2) 0.8239(3) 0.7974(4) 0.043(9) Uani 0.50 1 d PRU . 2
H22B H 0.3360 0.8714 0.8318 0.052 Uiso 0.50 1 calc PR E 2
C32B C 0.2825(2) 0.8218(3) 0.6971(4) 0.033(7) Uani 0.50 1 d PRU . 2
H32B H 0.2740 0.8693 0.6598 0.040 Uiso 0.50 1 calc PR F 2
N42B N 0.2592(2) 0.7406(3) 0.6497(4) 0.012(3) Uani 0.50 1 d PRU . 2
C52B C 0.2660(2) 0.6804(3) 0.7022(4) 0.028(7) Uani 0.50 1 d PRU . 2
H52B H 0.2469 0.6317 0.6714 0.033 Uiso 0.50 1 calc PR G 2
C62B C 0.3002(2) 0.6825(3) 0.8025(4) 0.034(8) Uani 0.50 1 d PRU . 2
H62B H 0.3076 0.6332 0.8364 0.040 Uiso 0.50 1 calc PR H 2
N1C N 0.1582(2) 1.2667(3) 0.8436(4) 0.031(4) Uani 0.50 1 d PRU . 1
C2C C 0.1279(2) 1.3337(3) 0.7894(4) 0.025(6) Uani 0.50 1 d PRU . 1
H2C H 0.1286 1.3817 0.8209 0.029 Uiso 0.50 1 calc PR I 1
C3C C 0.0965(2) 1.3306(3) 0.6892(4) 0.020(6) Uani 0.50 1 d PRU . 1
H3C H 0.0757 1.3764 0.6521 0.024 Uiso 0.50 1 calc PR J 1
N4C N 0.0955(2) 1.2604(3) 0.6431(4) 0.018(3) Uani 0.50 1 d PRU . 1
C5C C 0.1259(2) 1.1934(3) 0.6974(4) 0.007(4) Uani 0.50 1 d PRU . 1
H5C H 0.1252 1.1454 0.6659 0.009 Uiso 0.50 1 calc PR K 1
C6C C 0.1572(2) 1.1965(3) 0.7976(4) 0.014(5) Uani 0.50 1 d PRU . 1
H6C H 0.1780 1.1507 0.8346 0.017 Uiso 0.50 1 calc PR L 1
N12C N 0.1582(2) 1.2667(3) 0.8436(4) 0.031(4) Uani 0.50 1 d PRU . 2
C22C C 0.1825(2) 1.2963(3) 0.8051(4) 0.024(6) Uani 0.50 1 d PRU . 2
H22C H 0.2195 1.3182 0.8430 0.029 Uiso 0.50 1 calc PR M 2
C32C C 0.1513(2) 1.2944(3) 0.7049(4) 0.018(5) Uani 0.50 1 d PRU . 2
H32C H 0.1679 1.3172 0.6746 0.022 Uiso 0.50 1 calc PR N 2
N42C N 0.0955(2) 1.2604(3) 0.6431(4) 0.018(3) Uani 0.50 1 d PRU . 2
C52C C 0.0809(2) 1.2131(3) 0.7013(4) 0.003(4) Uani 0.50 1 d PRU . 2
H52C H 0.0484 1.1797 0.6680 0.003 Uiso 0.50 1 calc PR O 2
C62C C 0.1121(2) 1.2150(3) 0.8015(4) 0.022(6) Uani 0.50 1 d PRU . 2
H62C H 0.1027 1.1839 0.8381 0.027 Uiso 0.50 1 calc PR P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3419 0.9508 '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
O15 Ni1 O23 110.3(5) 3_445 .
O15 Ni1 N42C 89.2(4) 3_445 2_575
O23 Ni1 N42C 93.9(4) . 2_575
O15 Ni1 N4C 89.2(4) 3_445 2_575
O23 Ni1 N4C 93.9(4) . 2_575
N42C Ni1 N4C 0.0(3) 2_575 2_575
O15 Ni1 O2 155.1(7) 3_445 .
O23 Ni1 O2 94.5(7) . .
N42C Ni1 O2 91.2(7) 2_575 .
N4C Ni1 O2 91.2(7) 2_575 .
O15 Ni1 O1 92.6(6) 3_445 .
O23 Ni1 O1 156.9(6) . .
N42C Ni1 O1 89.5(6) 2_575 .
N4C Ni1 O1 89.5(6) 2_575 .
O2 Ni1 O1 62.5(7) . .
O15 Ni1 N1A 88.7(4) 3_445 .
O23 Ni1 N1A 84.0(4) . .
N42C Ni1 N1A 176.3(3) 2_575 .
N4C Ni1 N1A 176.3(3) 2_575 .
O2 Ni1 N1A 91.9(7) . .
O1 Ni1 N1A 93.6(6) . .
O15 Ni1 C7 123.6(5) 3_445 .
O23 Ni1 C7 126.0(5) . .
N42C Ni1 C7 89.6(3) 2_575 .
N4C Ni1 C7 89.6(3) 2_575 .
O2 Ni1 C7 31.5(5) . .
O1 Ni1 C7 31.0(5) . .
N1A Ni1 C7 94.0(3) . .
O25 Ni2 O11 117.2(6) 3_545 .
O25 Ni2 N4A 92.2(4) 3_545 4_565
O11 Ni2 N4A 95.8(4) . 4_565
O25 Ni2 N12B 86.5(5) 3_545 .
O11 Ni2 N12B 87.4(4) . .
N4A Ni2 N12B 176.82(17) 4_565 .
O25 Ni2 N1B 86.5(5) 3_545 .
O11 Ni2 N1B 87.4(4) . .
N4A Ni2 N1B 176.82(17) 4_565 .
N12B Ni2 N1B 0.0(4) . .
O25 Ni2 O3 150.4(5) 3_545 .
O11 Ni2 O3 92.0(5) . .
N4A Ni2 O3 88.9(3) 4_565 .
N12B Ni2 O3 90.9(3) . .
N1B Ni2 O3 90.9(3) . .
O25 Ni2 O4 91.2(5) 3_545 .
O11 Ni2 O4 151.0(5) . .
N4A Ni2 O4 87.9(4) 4_565 .
N12B Ni2 O4 89.3(4) . .
N1B Ni2 O4 89.3(4) . .
O3 Ni2 O4 59.2(4) . .
O21 Ni3 O13 113.1(4) . .
O21 Ni3 N42B 89.8(4) . 2_575
O13 Ni3 N42B 90.6(5) . 2_575
O21 Ni3 N4B 89.8(4) . 2_575
O13 Ni3 N4B 90.6(5) . 2_575
N42B Ni3 N4B 0.0(3) 2_575 2_575
O21 Ni3 O6 94.0(4) . 1_565
O13 Ni3 O6 152.9(5) . 1_565
N42B Ni3 O6 89.7(2) 2_575 1_565
N4B Ni3 O6 89.7(2) 2_575 1_565
O21 Ni3 N1C 92.3(4) . .
O13 Ni3 N1C 88.3(5) . .
N42B Ni3 N1C 177.9(3) 2_575 .
N4B Ni3 N1C 177.9(3) 2_575 .
O6 Ni3 N1C 90.4(2) 1_565 .
O21 Ni3 N12C 92.3(4) . .
O13 Ni3 N12C 88.3(5) . .
N42B Ni3 N12C 177.9(3) 2_575 .
N4B Ni3 N12C 177.9(3) 2_575 .
O6 Ni3 N12C 90.4(2) 1_565 .
N1C Ni3 N12C 0.0 . .
O21 Ni3 O5 157.3(6) . 1_565
O13 Ni3 O5 89.4(7) . 1_565
N42B Ni3 O5 86.6(6) 2_575 1_565
N4B Ni3 O5 86.6(6) 2_575 1_565
O6 Ni3 O5 63.6(5) 1_565 1_565
N1C Ni3 O5 91.6(6) . 1_565
N12C Ni3 O5 91.6(6) . 1_565
O21 Ni3 C9 125.8(5) . 1_565
O13 Ni3 C9 121.0(6) . 1_565
N42B Ni3 C9 91.2(5) 2_575 1_565
N4B Ni3 C9 91.2(5) 2_575 1_565
O6 Ni3 C9 31.9(4) 1_565 1_565
N1C Ni3 C9 87.8(5) . 1_565
N12C Ni3 C9 87.8(5) . 1_565
O5 Ni3 C9 32.0(4) 1_565 1_565
C7 O1 Ni1 92.7(11) . .
C7 O2 Ni1 93.1(10) . .
C8 O3 Ni2 94.7(9) . .
C8 O4 Ni2 93.6(9) . .
C9 O5 Ni3 84.5(12) . 1_545
C9 O6 Ni3 84.9(6) . 1_545
C2 C1 C6 120.0 . .
C2 C1 C7 122.6(5) . .
C6 C1 C7 117.4(6) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C8 122.0(8) . .
C2 C3 C8 117.9(8) . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C9 116.2(6) . .
C6 C5 C9 123.5(6) . .
C1 C6 C5 120.0 . .
O1 C7 O2 111.6(13) . .
O1 C7 C1 125.3(12) . .
O2 C7 C1 123.1(12) . .
O1 C7 Ni1 56.3(8) . .
O2 C7 Ni1 55.3(8) . .
C1 C7 Ni1 176.1(8) . .
O4 C8 O3 112.0(13) . .
O4 C8 C3 122.1(14) . .
O3 C8 C3 125.1(14) . .
O6 C9 O5 125.6(14) . .
O6 C9 C5 114.2(11) . .
O5 C9 C5 119.7(15) . .
O6 C9 Ni3 63.2(5) . 1_545
O5 C9 Ni3 63.4(12) . 1_545
C5 C9 Ni3 175.7(11) . 1_545
C17 O11 Ni2 132.5(10) . .
C18 O13 Ni3 136.4(13) . .
C19 O15 Ni1 142.0(11) . 3
C12 C11 C16 120.0 . .
C12 C11 C17 120.2(6) . .
C16 C11 C17 119.8(6) . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C18 116.8(8) . .
C12 C13 C18 123.2(8) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C19 121.9(5) . .
C16 C15 C19 118.1(5) . .
C15 C16 C11 120.0 . .
O12 C17 O11 120(3) . .
O12 C17 C11 127(3) . .
O11 C17 C11 113.3(12) . .
O13 C18 O14 124.9(17) . .
O13 C18 C13 120.0(15) . .
O14 C18 C13 115.0(15) . .
O15 C19 O16 121.3(11) . .
O15 C19 C15 122.0(10) . .
O16 C19 C15 115.0(9) . .
C27 O21 Ni3 143.4(11) . .
C28 O23 Ni1 147.1(12) . .
C29 O25 Ni2 134.8(11) . 3_455
C27 C21 C26 125.1(8) . .
C27 C21 C22 114.6(8) . .
C26 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C28 124.9(8) . .
C24 C23 C28 115.0(8) . .
C25 C24 C23 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 C29 120.3(3) . .
C24 C25 C29 119.7(3) . .
C25 C26 C21 120.0 . .
O21 C27 O22 115.8(17) . .
O21 C27 C21 116.8(15) . .
O22 C27 C21 127.4(17) . .
O23 C28 O24 115.0(15) . .
O23 C28 C23 120.1(15) . .
O24 C28 C23 124.7(16) . .
O25 C29 O26 127.6(9) . .
O25 C29 C25 119.0(9) . .
O26 C29 C25 113.3(6) . .
C2A N1A C6A 120.0 . .
C2A N1A Ni1 122.01(15) . .
C6A N1A Ni1 117.92(15) . .
N1A C2A C3A 120.0 . .
C2A C3A N4A 120.0 . .
C5A N4A C3A 120.0 . .
C5A N4A Ni2 118.16(15) . 4_464
C3A N4A Ni2 121.67(15) . 4_464
N4A C5A C6A 120.0 . .
N1A C6A C5A 120.0 . .
C2B N1B C6B 120.0 . .
C2B N1B Ni2 117.51(17) . .
C6B N1B Ni2 122.48(17) . .
N1B C2B C3B 120.0 . .
C2B C3B N4B 120.0 . .
C5B N4B C3B 120.0 . .
C5B N4B Ni3 116.89(18) . 2_574
C3B N4B Ni3 123.11(18) . 2_574
N4B C5B C6B 120.0 . .
C5B C6B N1B 120.0 . .
C62B N12B C22B 119.2 . .
C62B N12B Ni2 123.38(16) . .
C22B N12B Ni2 117.13(16) . .
C32B C22B N12B 116.4 . .
C22B C32B N42B 117.3 . .
C52B N42B C32B 119.1 . .
C52B N42B Ni3 123.52(14) . 2_574
C32B N42B Ni3 116.87(13) . 2_574
N42B C52B C62B 123.1 . .
N12B C62B C52B 124.0 . .
C2C N1C C6C 120.0 . .
C2C N1C Ni3 124.41(13) . .
C6C N1C Ni3 115.59(13) . .
C3C C2C N1C 120.0 . .
N4C C3C C2C 120.0 . .
C5C N4C C3C 120.0 . .
C5C N4C Ni1 120.53(16) . 2_574
C3C N4C Ni1 119.37(16) . 2_574
N4C C5C C6C 120.0 . .
C5C C6C N1C 120.0 . .
C22C N12C C62C 127.8 . .
C22C N12C Ni3 116.23(16) . .
C62C N12C Ni3 112.57(15) . .
N12C C22C C32C 116.0 . .
C22C C32C N42C 124.8 . .
C32C N42C C52C 110.4 . .
C32C N42C Ni1 128.40(17) . 2_574
C52C N42C Ni1 120.32(17) . 2_574
C62C C52C N42C 123.7 . .
C52C C62C N12C 113.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O15 1.927(12) 3_445
Ni1 O23 1.949(12) .
Ni1 N42C 1.984(6) 2_575
Ni1 N4C 1.984(6) 2_575
Ni1 O2 2.047(16) .
Ni1 O1 2.070(16) .
Ni1 N1A 2.099(6) .
Ni1 C7 2.485(12) .
Ni2 O25 1.978(14) 3_545
Ni2 O11 1.994(14) .
Ni2 N4A 2.056(6) 4_565
Ni2 N12B 2.081(6) .
Ni2 N1B 2.081(6) .
Ni2 O3 2.166(9) .
Ni2 O4 2.207(11) .
Ni3 O21 2.026(11) .
Ni3 O13 2.039(16) .
Ni3 N42B 2.074(6) 2_575
Ni3 N4B 2.074(6) 2_575
Ni3 O6 2.164(6) 1_565
Ni3 N1C 2.168(6) .
Ni3 N12C 2.168(6) .
Ni3 O5 2.17(2) 1_565
Ni3 C9 2.415(11) 1_565
O1 C7 1.281(15) .
O2 C7 1.302(16) .
O3 C8 1.316(16) .
O4 C8 1.292(16) .
O5 C9 1.286(16) .
O5 Ni3 2.17(2) 1_545
O6 C9 1.280(15) .
O6 Ni3 2.164(6) 1_545
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.484(12) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C8 1.414(15) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C9 1.543(12) .
C9 Ni3 2.415(11) 1_545
O11 C17 1.335(14) .
O12 C17 1.311(19) .
O13 C18 1.301(15) .
O14 C18 1.351(16) .
O15 C19 1.286(13) .
O15 Ni1 1.927(12) 3
O16 C19 1.297(12) .
C11 C12 1.3900 .
C11 C16 1.3901 .
C11 C17 1.463(13) .
C12 C13 1.3901 .
C13 C14 1.3900 .
C13 C18 1.428(14) .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C19 1.464(12) .
O21 C27 1.280(16) .
O22 C27 1.319(16) .
O23 C28 1.296(17) .
O24 C28 1.300(16) .
O25 C29 1.244(12) .
O25 Ni2 1.978(14) 3_455
O26 C29 1.299(9) .
C21 C27 1.386(16) .
C21 C26 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 C28 1.453(16) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C25 C29 1.497(9) .
N1A C2A 1.3900 .
N1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A N4A 1.3900 .
N4A C5A 1.3900 .
N4A Ni2 2.056(6) 4_464
C5A C6A 1.3900 .
N1B C2B 1.3900 .
N1B C6B 1.3901 .
C2B C3B 1.3900 .
C3B N4B 1.3900 .
N4B C5B 1.3900 .
N4B Ni3 2.074(6) 2_574
C5B C6B 1.3900 .
N12B C62B 1.2348 .
N12B C22B 1.5506 .
C22B C32B 1.3900 .
C32B N42B 1.5170 .
N42B C52B 1.2720 .
N42B Ni3 2.074(6) 2_574
C52B C62B 1.3900 .
N1C C2C 1.3900 .
N1C C6C 1.3900 .
C2C C3C 1.3900 .
C3C N4C 1.3900 .
N4C C5C 1.3899 .
N4C Ni1 1.984(6) 2_574
C5C C6C 1.3900 .
N12C C22C 1.2875 .
N12C C62C 1.3927 .
C22C C32C 1.3900 .
C32C N42C 1.4457 .
N42C C52C 1.4867 .
N42C Ni1 1.984(6) 2_574
C52C C62C 1.3900 .
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 0.002 -0.012 0.185 3124 2042 ' '
