#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303919.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_4303919
loop_
_publ_author_name
'Xinfang Liu'
'Mira Park'
'Seunghee Hong'
'Minhak Oh'
'Ji Woong Yoon'
'Jong-San Chang'
'Myoung Soo Lah'
_publ_section_title
;
A Twofold Interpenetrating Porous Metal-Organic Framework with High
Hydrothermal Stability: Structure and Gas Sorption Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11507
_journal_page_last               11509
_journal_paper_doi               10.1021/ic901924z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C42 H26 Cu3 N O15'
_chemical_formula_weight         975.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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            16
_cell_length_a                   30.630(8)
_cell_length_b                   30.630(8)
_cell_length_c                   27.811(13)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.29
_cell_volume                     26092(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77537
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.092
_refine_diff_density_min         -4.319
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0876
_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)+(0.1237P)²+118.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                6156
_reflns_number_total             8715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901924z_si_002.cif
_cod_data_source_block           l8_96teb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        26093(16)
_cod_database_code               4303919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Cu1 Cu 0.175138(17) 0.175138(17) 0.26060(3) 0.0194(2) Uani 1 2 d S . .
Cu2 Cu 0.133765(17) 0.133765(17) 0.19001(3) 0.0198(2) Uani 1 2 d S . .
Cu3 Cu 0.35699(3) 0.0000 0.0000 0.0173(2) Uani 1 4 d S . .
Cu4 Cu 0.27020(3) 0.0000 0.0000 0.0199(3) Uani 1 4 d S . .
O1 O 0.22714(11) 0.16376(13) 0.22256(12) 0.0315(8) Uani 1 1 d . . .
O2 O 0.19273(11) 0.12939(12) 0.16271(13) 0.0297(8) Uani 1 1 d . . .
O3 O 0.27645(11) 0.04440(13) 0.04921(14) 0.0386(10) Uani 1 1 d . . .
O4 O 0.34991(11) 0.04503(12) 0.05011(13) 0.0303(8) Uani 1 1 d . . .
O5 O 0.11622(12) 0.18043(16) 0.28687(14) 0.0468(12) Uani 1 1 d . . .
O6 O 0.08088(11) 0.14563(12) 0.22794(13) 0.0322(8) Uani 1 1 d . . .
O1S O 0.20737(12) 0.20737(12) 0.31870(18) 0.0310(12) Uani 1 2 d S . .
O2S O 0.10024(17) 0.10024(17) 0.1333(3) 0.135(5) Uani 1 2 d S . .
O3S O 0.4271(2) 0.0000 0.0000 0.0381(18) Uani 1 4 d S . .
O4S O 0.2001(3) 0.0000 0.0000 0.121(6) Uani 1 4 d S . .
C1 C 0.22607(15) 0.14329(15) 0.18323(17) 0.0224(10) Uani 1 1 d . . .
C2 C 0.26933(15) 0.13257(15) 0.16072(17) 0.0216(10) Uani 1 1 d . . .
C3 C 0.27167(16) 0.10357(15) 0.12253(17) 0.0238(10) Uani 1 1 d . . .
H3 H 0.2456 0.0926 0.1086 0.029 Uiso 1 1 calc R . .
C4 C 0.31177(16) 0.09055(16) 0.10458(17) 0.0247(10) Uani 1 1 d . . .
C5 C 0.34971(17) 0.10640(18) 0.12447(18) 0.0305(11) Uani 1 1 d . . .
H5 H 0.3771 0.0970 0.1123 0.037 Uiso 1 1 calc R . .
C6 C 0.34834(16) 0.13639(16) 0.16270(18) 0.0273(11) Uani 1 1 d . . .
C7 C 0.30723(15) 0.14910(16) 0.18060(17) 0.0245(10) Uani 1 1 d . . .
H7 H 0.3056 0.1692 0.2065 0.029 Uiso 1 1 calc R . .
C8 C 0.31281(17) 0.05817(15) 0.06458(17) 0.0264(11) Uani 1 1 d . . .
C9 C 0.38763(17) 0.15214(17) 0.1839(2) 0.0330(12) Uani 1 1 d . . .
C10 C 0.42052(18) 0.1651(2) 0.2028(2) 0.0358(13) Uani 1 1 d . . .
C11 C 0.46014(16) 0.17919(17) 0.2237(2) 0.0319(12) Uani 1 1 d . . .
C12 C 0.5000 0.1651(3) 0.2047(3) 0.0281(15) Uani 1 2 d S . .
H12 H 0.5000 0.1454 0.1783 0.034 Uiso 1 2 calc SR . .
C13 C 0.46103(19) 0.2070(2) 0.2634(2) 0.0438(15) Uani 1 1 d . . .
H13 H 0.4344 0.2157 0.2779 0.053 Uiso 1 1 calc R . .
C14 C 0.5000 0.2220(3) 0.2818(3) 0.048(2) Uani 1 2 d S . .
H14 H 0.5000 0.2428 0.3071 0.057 Uiso 1 2 calc SR . .
C15 C 0.08198(17) 0.16764(19) 0.2661(2) 0.0338(12) Uani 1 1 d . . .
C16 C 0.03951(15) 0.18184(18) 0.28708(19) 0.0299(11) Uani 1 1 d . . .
C17 C 0.0000 0.1667(2) 0.2679(3) 0.0260(15) Uani 1 2 d S . .
H17 H 0.0000 0.1464 0.2422 0.031 Uiso 1 2 calc SR . .
C18 C 0.03906(18) 0.2122(2) 0.32412(19) 0.0377(13) Uani 1 1 d . . .
H18 H 0.0660 0.2230 0.3363 0.045 Uiso 1 1 calc R . .
C19 C 0.0000 0.2274(3) 0.3439(3) 0.0404(19) Uani 1 2 d S . .
C20 C 0.0000 0.2580(3) 0.3810(3) 0.065(3) Uani 1 2 d S . .
C21 C -0.0152(3) 0.2851(4) 0.4135(4) 0.044(3) Uani 0.50 1 d P . .
C22 C -0.0222(4) 0.3073(4) 0.4568(4) 0.041(3) Uani 0.50 1 d P . .
C23 C -0.0126(4) 0.2878(5) 0.5000 0.032(4) Uani 0.50 2 d SP . .
C24 C -0.0514(10) 0.3484(6) 0.4579(7) 0.126(10) Uani 0.50 1 d P . .
C25 C -0.0654(8) 0.3657(5) 0.5000 0.062(7) Uani 0.50 2 d SP . .
N1S N 0.2071(5) 0.2543(4) 0.3814(4) 0.063(4) Uani 0.50 1 d P . .
C1S C 0.1873(4) 0.2322(4) 0.3477(5) 0.047(3) Uani 0.50 1 d P . .
C2S C 0.2554(2) 0.2554(2) 0.3813(5) 0.067(3) Uani 1 2 d S . .
C3S C 0.1782(8) 0.2780(6) 0.4158(6) 0.119(10) Uani 0.50 1 d P . .
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'
Cu Cu 0.3201 1.2651 '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 Cu1 O1 89.9(2) 24 . ?
O1 Cu1 O5 88.27(19) 24 . ?
O1 Cu1 O5 167.27(15) . . ?
O1 Cu1 O5 167.27(15) 24 24 ?
O1 Cu1 O5 88.27(19) . 24 ?
O5 Cu1 O5 90.8(3) . 24 ?
O1 Cu1 O1S 96.65(14) 24 . ?
O1 Cu1 O1S 96.65(14) . . ?
O5 Cu1 O1S 96.07(15) . . ?
O5 Cu1 O1S 96.07(15) 24 . ?
O1 Cu1 Cu2 84.44(10) 24 . ?
O1 Cu1 Cu2 84.44(10) . . ?
O5 Cu1 Cu2 82.84(11) . . ?
O5 Cu1 Cu2 82.84(11) 24 . ?
O1S Cu1 Cu2 178.44(15) . . ?
O2 Cu2 O2 88.6(2) . 24 ?
O2 Cu2 O6 88.92(16) . 24 ?
O2 Cu2 O6 167.79(15) 24 24 ?
O2 Cu2 O6 167.79(15) . . ?
O2 Cu2 O6 88.92(16) 24 . ?
O6 Cu2 O6 91.0(2) 24 . ?
O2 Cu2 O2S 97.08(19) . . ?
O2 Cu2 O2S 97.08(19) 24 . ?
O6 Cu2 O2S 95.10(19) 24 . ?
O6 Cu2 O2S 95.10(19) . . ?
O2 Cu2 Cu1 83.08(10) . . ?
O2 Cu2 Cu1 83.08(10) 24 . ?
O6 Cu2 Cu1 84.74(11) 24 . ?
O6 Cu2 Cu1 84.74(11) . . ?
O2S Cu2 Cu1 179.8(3) . . ?
O4 Cu3 O4 88.7(2) . 21 ?
O4 Cu3 O4 167.4(2) . 6 ?
O4 Cu3 O4 89.9(2) 21 6 ?
O4 Cu3 O4 89.9(2) . 18 ?
O4 Cu3 O4 167.4(2) 21 18 ?
O4 Cu3 O4 88.7(2) 6 18 ?
O4 Cu3 O3S 96.31(11) . . ?
O4 Cu3 O3S 96.31(11) 21 . ?
O4 Cu3 O3S 96.31(11) 6 . ?
O4 Cu3 O3S 96.31(11) 18 . ?
O4 Cu3 Cu4 83.69(11) . . ?
O4 Cu3 Cu4 83.69(11) 21 . ?
O4 Cu3 Cu4 83.69(11) 6 . ?
O4 Cu3 Cu4 83.69(11) 18 . ?
O3S Cu3 Cu4 180.0 . . ?
O3 Cu4 O3 168.7(2) 6 . ?
O3 Cu4 O3 89.1(3) 6 18 ?
O3 Cu4 O3 89.8(3) . 18 ?
O3 Cu4 O3 89.8(3) 6 21 ?
O3 Cu4 O3 89.1(3) . 21 ?
O3 Cu4 O3 168.7(2) 18 21 ?
O3 Cu4 O4S 95.66(11) 6 . ?
O3 Cu4 O4S 95.66(11) . . ?
O3 Cu4 O4S 95.66(11) 18 . ?
O3 Cu4 O4S 95.66(11) 21 . ?
O3 Cu4 Cu3 84.34(11) 6 . ?
O3 Cu4 Cu3 84.34(11) . . ?
O3 Cu4 Cu3 84.34(11) 18 . ?
O3 Cu4 Cu3 84.34(11) 21 . ?
O4S Cu4 Cu3 180.0 . . ?
C1 O1 Cu1 122.7(3) . . ?
C1 O2 Cu2 123.6(3) . . ?
C8 O3 Cu4 124.0(3) . . ?
C8 O4 Cu3 122.9(3) . . ?
C15 O5 Cu1 124.8(4) . . ?
C15 O6 Cu2 122.0(3) . . ?
C1S O1S C1S 100.3(13) 24 . ?
C1S O1S Cu1 122.3(6) 24 . ?
C1S O1S Cu1 122.3(6) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 C2 116.6(4) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 C1 119.6(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 120.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C8 121.1(5) . . ?
C3 C4 C8 118.7(5) . . ?
C4 C5 C6 120.6(5) . . ?
C5 C6 C7 118.3(5) . . ?
C5 C6 C9 120.6(5) . . ?
C7 C6 C9 121.0(5) . . ?
C2 C7 C6 120.6(4) . . ?
O3 C8 O4 125.1(4) . . ?
O3 C8 C4 117.1(4) . . ?
O4 C8 C4 117.8(5) . . ?
C10 C9 C6 178.6(7) . . ?
C9 C10 C11 177.8(6) . . ?
C13 C11 C12 118.1(5) . . ?
C13 C11 C10 122.0(5) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C11 121.5(7) 22_655 . ?
C14 C13 C11 121.0(5) . . ?
C13 C14 C13 120.0(7) 22_655 . ?
O6 C15 O5 125.2(5) . . ?
O6 C15 C16 117.6(5) . . ?
O5 C15 C16 117.1(5) . . ?
C18 C16 C17 119.7(5) . . ?
C18 C16 C15 119.7(5) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C16 119.5(7) . 22 ?
C16 C18 C19 121.5(5) . . ?
C18 C19 C18 118.0(7) . 22 ?
C18 C19 C20 121.0(4) . . ?
C18 C19 C20 121.0(4) 22 . ?
C21 C20 C21 41.5(10) 22 . ?
C21 C20 C19 159.3(5) 22 . ?
C21 C20 C19 159.3(5) . . ?
C21 C21 C20 69.3(5) 22 . ?
C21 C21 C22 98.8(7) 22 . ?
C20 C21 C22 162.6(11) . . ?
C21 C21 C22 50.4(5) 22 22 ?
C20 C21 C22 118.5(8) . 22 ?
C22 C21 C22 48.4(10) . 22 ?
C22 C22 C23 77.6(8) 22 . ?
C22 C22 C21 81.2(7) 22 . ?
C23 C22 C21 120.5(11) . . ?
C22 C22 C24 125.5(11) 22 . ?
C23 C22 C24 117.5(12) . . ?
C21 C22 C24 120.1(11) . . ?
C22 C22 C23 51.5(5) 22 5_556 ?
C23 C22 C23 26.1(9) . 5_556 ?
C21 C22 C23 109.7(9) . 5_556 ?
C24 C22 C23 129.2(11) . 5_556 ?
C22 C22 C21 50.4(5) 22 22 ?
C23 C22 C21 106.6(9) . 22 ?
C21 C22 C21 30.7(7) . 22 ?
C24 C22 C21 133.7(12) . 22 ?
C23 C22 C21 86.6(7) 5_556 22 ?
C23 C23 C22 102.4(8) 5_556 . ?
C23 C23 C22 102.4(8) 5_556 18_556 ?
C22 C23 C22 121.8(14) . 18_556 ?
C23 C23 C22 51.5(5) 5_556 5_556 ?
C22 C23 C22 126.4(14) . 5_556 ?
C22 C23 C22 50.8(10) 18_556 5_556 ?
C23 C23 C22 51.5(5) 5_556 22 ?
C22 C23 C22 50.8(10) . 22 ?
C22 C23 C22 126.4(14) 18_556 22 ?
C22 C23 C22 88.9(10) 5_556 22 ?
C25 C24 C22 121.3(12) . . ?
C24 C25 C24 119.6(19) 18_556 . ?
C1S N1S C2S 118.5(12) . . ?
C1S N1S C3S 115.9(16) . . ?
C2S N1S C3S 125.6(14) . . ?
O1S C1S N1S 122.8(12) . . ?
O1S C1S C1S 39.8(6) . 24 ?
N1S C1S C1S 92.1(8) . 24 ?
N1S C2S N1S 87.2(11) . 24 ?
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
Cu1 O1 1.944(3) 24 ?
Cu1 O1 1.944(3) . ?
Cu1 O5 1.954(4) . ?
Cu1 O5 1.954(4) 24 ?
Cu1 O1S 2.136(5) . ?
Cu1 Cu2 2.6583(13) . ?
Cu2 O2 1.964(3) . ?
Cu2 O2 1.964(3) 24 ?
Cu2 O6 1.967(4) 24 ?
Cu2 O6 1.967(4) . ?
Cu2 O2S 2.144(7) . ?
Cu3 O4 1.973(3) . ?
Cu3 O4 1.973(3) 21 ?
Cu3 O4 1.973(3) 6 ?
Cu3 O4 1.973(3) 18 ?
Cu3 O3S 2.148(7) . ?
Cu3 Cu4 2.6582(16) . ?
Cu4 O3 1.939(4) 6 ?
Cu4 O3 1.939(4) . ?
Cu4 O3 1.939(4) 18 ?
Cu4 O3 1.939(4) 21 ?
Cu4 O4S 2.146(10) . ?
O1 C1 1.261(6) . ?
O2 C1 1.245(6) . ?
O3 C8 1.265(6) . ?
O4 C8 1.271(6) . ?
O5 C15 1.260(6) . ?
O6 C15 1.257(6) . ?
O1S C1S 1.268(13) 24 ?
O1S C1S 1.268(13) . ?
C1 C2 1.502(6) . ?
C2 C7 1.382(7) . ?
C2 C3 1.386(6) . ?
C3 C4 1.384(7) . ?
C4 C5 1.376(7) . ?
C4 C8 1.491(7) . ?
C5 C6 1.406(7) . ?
C6 C7 1.409(6) . ?
C6 C9 1.424(7) . ?
C9 C10 1.202(8) . ?
C10 C11 1.414(7) . ?
C11 C13 1.393(7) . ?
C11 C12 1.399(6) . ?
C12 C11 1.399(6) 22_655 ?
C13 C14 1.378(7) . ?
C14 C13 1.378(7) 22_655 ?
C15 C16 1.491(7) . ?
C16 C18 1.389(8) . ?
C16 C17 1.401(6) . ?
C17 C16 1.401(6) 22 ?
C18 C19 1.396(7) . ?
C19 C18 1.396(7) 22 ?
C19 C20 1.396(12) . ?
C20 C21 1.312(14) 22 ?
C20 C21 1.312(14) . ?
C21 C21 0.93(2) 22 ?
C21 C22 1.402(15) . ?
C21 C22 1.797(16) 22 ?
C22 C22 1.36(3) 22 ?
C22 C23 1.373(13) . ?
C22 C24 1.54(2) . ?
C22 C23 1.713(14) 5_556 ?
C22 C21 1.797(16) 22 ?
C23 C23 0.77(3) 5_556 ?
C23 C22 1.373(13) 18_556 ?
C23 C22 1.713(14) 5_556 ?
C23 C22 1.713(14) 22 ?
C24 C25 1.35(3) . ?
C25 C24 1.35(3) 18_556 ?
N1S C1S 1.305(16) . ?
N1S C2S 1.480(16) . ?
N1S C3S 1.492(18) . ?
C1S C1S 1.95(3) 24 ?
C2S N1S 1.480(16) 24 ?
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 -0.012 -0.007 -0.072 8540.1 1960.6
2 0.000 0.500 0.142 1310.2 441.0
3 0.500 0.000 0.139 1310.2 441.0
