#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301548.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_4301548
loop_
_publ_author_name
'Hyungphil Chun'
'Heejin Jung'
'Jinwoo Seo'
_publ_contact_author
;
 Prof. Dr. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-3 dong, Ansan 426-791
 Republic of Korea
;
_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
Isoreticular Metal-Organic Polyhedral Networks Based on 5-Connecting
Paddlewheel Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2043
_journal_page_last               2047
_journal_paper_doi               10.1021/ic801784j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[Co4(ip)4(dabco)(OH2)2]'
_chemical_formula_sum            'C38 H32 Co4 N2 O18'
_chemical_formula_weight         1040.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            24
_cell_length_a                   39.693(5)
_cell_length_b                   39.693(5)
_cell_length_c                   39.693(5)
_cell_measurement_temperature    90(2)
_cell_volume                     62538(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210 CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            106864
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    0.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut tetrahedral'
_exptl_crystal_F_000             12624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.000000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0702
_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)+(0.0604P)²+440.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2803
_reflns_number_total             3149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801784j_si_002_3.cif
_cod_data_source_block           CID
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        62538(13)
_cod_database_code               4301548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Co1 Co 0.0000 0.140895(13) 0.140895(13) 0.0351(2) Uani 1 4 d S . .
Co2 Co 0.0000 0.190062(14) 0.190062(14) 0.0472(3) Uani 1 4 d S . .
N1 N 0.0000 0.22718(8) 0.22718(8) 0.0386(12) Uani 1 4 d S . .
O1 O 0.03598(6) 0.12190(6) 0.17189(6) 0.0506(6) Uani 1 1 d . . .
O2A O -0.04242(19) 0.2068(2) 0.1657(2) 0.0624(19) Uani 0.50 1 d PU . 1
O2B O -0.02955(18) 0.21542(19) 0.15799(19) 0.0556(17) Uani 0.50 1 d PU . 2
O1WA O 0.0143(4) 0.1055(2) 0.1055(2) 0.056(3) Uani 0.30 2 d SP . 1
O1WB O 0.0000 0.0977(3) 0.0977(3) 0.067(6) Uani 0.40 4 d SP A 2
C1 C 0.04658(12) 0.13470(10) 0.19859(11) 0.0632(11) Uani 1 1 d . . .
C2 C 0.07530(13) 0.11815(12) 0.21544(12) 0.0835(17) Uani 1 1 d . . .
C3 C 0.09053(11) 0.09053(11) 0.20108(14) 0.0580(14) Uani 1 2 d S . .
H3 H 0.0817 0.0817 0.1806 0.070 Uiso 1 2 calc SR . .
C4A C 0.0806(4) 0.1244(4) 0.2509(4) 0.093(5) Uani 0.50 1 d PU . 1
H4A H 0.0665 0.1396 0.2628 0.111 Uiso 0.50 1 calc PR . 1
C5A C 0.1073(5) 0.1073(5) 0.2677(6) 0.128(9) Uani 0.50 2 d SPU . 1
H5A H 0.1137 0.1137 0.2899 0.153 Uiso 0.50 2 calc SPR . 1
C4B C 0.0943(4) 0.1356(4) 0.2410(4) 0.091(5) Uani 0.50 1 d PU . 2
H4B H 0.0870 0.1571 0.2485 0.109 Uiso 0.50 1 calc PR . 2
C5B C 0.1221(4) 0.1221(4) 0.2544(5) 0.095(6) Uani 0.50 2 d SPU . 2
H5B H 0.1322 0.1322 0.2735 0.114 Uiso 0.50 2 calc SPR . 2
C1N C 0.0000 0.2114(3) 0.2617(3) 0.074(3) Uani 0.50 2 d SPU . .
H1N1 H 0.0202 0.1970 0.2643 0.088 Uiso 0.25 1 calc PR . .
H1N2 H -0.0202 0.1970 0.2643 0.088 Uiso 0.25 1 calc PR . .
C2N C 0.0298(2) 0.2235(2) 0.2489(2) 0.087(3) Uani 0.50 1 d PU . .
H2N1 H 0.0505 0.2254 0.2351 0.104 Uiso 0.50 1 calc PR . .
H2N2 H 0.0297 0.2009 0.2596 0.104 Uiso 0.50 1 calc PR . .
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'
H H 0.0000 0.0000 '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'
Co Co 0.3494 0.9721 '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 Co1 O1 87.44(15) . 115 ?
O1 Co1 O1 89.42(15) . 100 ?
O1 Co1 O1 160.91(13) 115 100 ?
O1 Co1 O1 160.91(13) . 18 ?
O1 Co1 O1 89.41(15) 115 18 ?
O1 Co1 O1 87.43(15) 100 18 ?
O1 Co1 O1WA 110.7(3) . 100 ?
O1 Co1 O1WA 110.7(3) 115 100 ?
O1 Co1 O1WA 88.1(3) 100 100 ?
O1 Co1 O1WA 88.1(3) 18 100 ?
O1 Co1 O1WA 88.1(3) . . ?
O1 Co1 O1WA 88.1(3) 115 . ?
O1 Co1 O1WA 110.7(3) 100 . ?
O1 Co1 O1WA 110.7(3) 18 . ?
O1WA Co1 O1WA 31.9(9) 100 . ?
O1 Co1 Co2 80.45(6) . . ?
O1 Co1 Co2 80.45(6) 115 . ?
O1 Co1 Co2 80.45(6) 100 . ?
O1 Co1 Co2 80.46(6) 18 . ?
O1WA Co1 Co2 164.0(4) 100 . ?
O1WA Co1 Co2 164.1(4) . . ?
O2B Co2 O2B 169.2(4) 100 115 ?
O2B Co2 O2B 71.7(4) 100 . ?
O2B Co2 O2B 107.2(4) 115 . ?
O2B Co2 O2B 107.2(4) 100 18 ?
O2B Co2 O2B 71.7(4) 115 18 ?
O2B Co2 O2B 169.2(4) . 18 ?
O2B Co2 O2A 157.4(2) 100 115 ?
O2B Co2 O2A 19.5(2) 115 115 ?
O2B Co2 O2A 87.8(3) . 115 ?
O2B Co2 O2A 91.1(3) 18 115 ?
O2B Co2 O2A 91.1(3) 100 . ?
O2B Co2 O2A 87.8(3) 115 . ?
O2B Co2 O2A 19.4(2) . . ?
O2B Co2 O2A 157.4(2) 18 . ?
O2A Co2 O2A 68.4(4) 115 . ?
O2B Co2 O2A 19.4(2) 100 100 ?
O2B Co2 O2A 157.4(2) 115 100 ?
O2B Co2 O2A 91.1(3) . 100 ?
O2B Co2 O2A 87.8(3) 18 100 ?
O2A Co2 O2A 168.1(4) 115 100 ?
O2A Co2 O2A 110.3(4) . 100 ?
O2B Co2 O2A 87.8(3) 100 18 ?
O2B Co2 O2A 91.1(3) 115 18 ?
O2B Co2 O2A 157.4(2) . 18 ?
O2B Co2 O2A 19.4(2) 18 18 ?
O2A Co2 O2A 110.3(4) 115 18 ?
O2A Co2 O2A 168.1(4) . 18 ?
O2A Co2 O2A 68.4(4) 100 18 ?
O2B Co2 N1 95.4(2) 100 . ?
O2B Co2 N1 95.4(2) 115 . ?
O2B Co2 N1 95.4(2) . . ?
O2B Co2 N1 95.4(2) 18 . ?
O2A Co2 N1 96.0(2) 115 . ?
O2A Co2 N1 95.9(2) . . ?
O2A Co2 N1 95.9(2) 100 . ?
O2A Co2 N1 96.0(2) 18 . ?
O2B Co2 Co1 84.6(2) 100 . ?
O2B Co2 Co1 84.6(2) 115 . ?
O2B Co2 Co1 84.6(2) . . ?
O2B Co2 Co1 84.6(2) 18 . ?
O2A Co2 Co1 84.0(2) 115 . ?
O2A Co2 Co1 84.1(2) . . ?
O2A Co2 Co1 84.1(2) 100 . ?
O2A Co2 Co1 84.0(2) 18 . ?
N1 Co2 Co1 180.00(13) . . ?
C2N N1 C2N 58.0(10) 115 . ?
C2N N1 C2N 139.9(6) 115 100 ?
C2N N1 C2N 107.2(9) . 100 ?
C2N N1 C2N 107.2(9) 115 18 ?
C2N N1 C2N 139.9(6) . 18 ?
C2N N1 C2N 58.0(10) 100 18 ?
C2N N1 C1N 109.5(5) 115 . ?
C2N N1 C1N 55.0(5) . . ?
C2N N1 C1N 55.0(5) 100 . ?
C2N N1 C1N 109.5(5) 18 . ?
C2N N1 C1N 55.0(5) 115 18 ?
C2N N1 C1N 109.5(5) . 18 ?
C2N N1 C1N 109.5(5) 100 18 ?
C2N N1 C1N 55.0(5) 18 18 ?
C1N N1 C1N 139.1(9) . 18 ?
C2N N1 Co2 110.1(3) 115 . ?
C2N N1 Co2 110.1(3) . . ?
C2N N1 Co2 110.1(3) 100 . ?
C2N N1 Co2 110.1(3) 18 . ?
C1N N1 Co2 110.5(5) . . ?
C1N N1 Co2 110.5(5) 18 . ?
C1 O1 Co1 126.9(2) . . ?
C1 O2A Co2 118.3(6) 18 . ?
C1 O2B Co2 119.3(5) 18 . ?
O1WA O1WA Co1 74.0(4) 100 . ?
O1 C1 O2A 124.3(5) . 18 ?
O1 C1 O2B 122.7(5) . 18 ?
O2A C1 O2B 30.5(4) 18 18 ?
O1 C1 C2 117.6(3) . . ?
O2A C1 C2 114.2(5) 18 . ?
O2B C1 C2 118.4(5) 18 . ?
C3 C2 C4B 116.4(8) . . ?
C3 C2 C4A 118.4(8) . . ?
C4B C2 C4A 32.4(9) . . ?
C3 C2 C1 120.4(4) . . ?
C4B C2 C1 120.6(8) . . ?
C4A C2 C1 118.5(7) . . ?
C2 C3 C2 121.9(5) 110 . ?
C5A C4A C2 119.0(14) . . ?
C4A C5A C4A 119(2) 110 . ?
C5B C4B C2 121.2(13) . . ?
C4B C5B C4B 120.4(18) 110 . ?
N1 C1N C1N 110.5(5) . 138 ?
N1 C2N C2N 110.1(3) . 138 ?
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
Co1 O1 2.030(2) . ?
Co1 O1 2.030(2) 115 ?
Co1 O1 2.030(2) 100 ?
Co1 O1 2.030(2) 18 ?
Co1 O1WA 2.067(14) 100 ?
Co1 O1WA 2.067(14) . ?
Co1 Co2 2.7599(12) . ?
Co2 O2B 2.002(8) 100 ?
Co2 O2B 2.002(8) 115 ?
Co2 O2B 2.002(8) . ?
Co2 O2B 2.002(8) 18 ?
Co2 O2A 2.052(8) 115 ?
Co2 O2A 2.052(8) . ?
Co2 O2A 2.052(8) 100 ?
Co2 O2A 2.052(8) 18 ?
Co2 N1 2.083(4) . ?
N1 C2N 1.471(8) 115 ?
N1 C2N 1.471(8) . ?
N1 C2N 1.471(8) 100 ?
N1 C2N 1.472(8) 18 ?
N1 C1N 1.507(13) . ?
N1 C1N 1.507(13) 18 ?
O1 C1 1.249(4) . ?
O2A C1 1.285(8) 18 ?
O2B C1 1.326(7) 18 ?
O1WA O1WA 1.14(3) 100 ?
C1 O2A 1.284(8) 18 ?
C1 O2B 1.326(7) 18 ?
C1 C2 1.476(6) . ?
C2 C3 1.376(5) . ?
C2 C4B 1.443(15) . ?
C2 C4A 1.444(17) . ?
C3 C2 1.376(5) 110 ?
C4A C5A 1.43(2) . ?
C5A C4A 1.43(2) 110 ?
C4B C5B 1.33(2) . ?
C5B C4B 1.33(2) 110 ?
C1N C1N 1.51(2) 138 ?
C2N C2N 1.553(13) 138 ?
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
1 -0.004 -0.009 -0.004 42063.6 8935.8
