#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:31:43 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226461.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_7226461
loop_
_publ_author_name
'Li, Ling'
'Li, Chang-Xia'
'Ren, Yan-Li'
'Song, Ming'
'Ma, Yue'
'Huang, Ru-Dan'
_publ_section_title
;
 Novel luminescent metal--organic frameworks based on rigid carboxylate
 ligands for highly selective sensing of Fe3+ions
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7787
_journal_paper_doi               10.1039/C6CE01514J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C23 H11 O11 Zn2'
_chemical_formula_weight         594.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1475(14)
_cell_length_b                   12.5160(11)
_cell_length_c                   19.8687(17)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.334
_cell_volume                     4008.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19687
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4800
_reflns_number_total             7050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01514j16.cif
_cod_data_source_block           140824d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226461--7226464.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7226461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.33419(2) 0.62584(3) 0.15396(2) 0.03008(13) Uani 1 1 d .
Zn2 Zn 0.14325(2) 0.56476(3) 0.21031(2) 0.03904(14) Uani 1 1 d .
O1 O 0.29896(15) 0.51174(18) 0.08840(13) 0.0447(7) Uani 1 1 d .
O2 O 0.18929(17) 0.4635(2) 0.14305(16) 0.0613(9) Uani 1 1 d .
O3 O 0.05290(17) 0.6138(2) 0.28492(17) 0.0673(9) Uani 1 1 d .
O4 O 0.04441(17) 0.4598(2) 0.23531(16) 0.0662(9) Uani 1 1 d .
O5 O 0.26617(15) 0.75219(19) 0.13141(16) 0.0544(8) Uani 1 1 d .
O6 O 0.1887(2) 0.7137(2) 0.21257(19) 0.0941(13) Uani 1 1 d .
O7 O 0.35017(15) 0.5347(2) 0.23395(13) 0.0466(7) Uani 1 1 d .
O8 O 0.22974(16) 0.5170(2) 0.28206(14) 0.0602(9) Uani 1 1 d .
O9 O 0.44199(14) 0.6650(2) 0.11782(14) 0.0458(7) Uani 1 1 d .
O10 O 0.43417(17) 0.7599(3) 0.20941(15) 0.0674(9) Uani 1 1 d .
O11 O 0.0660(3) 0.6290(3) 0.1261(2) 0.1181(14) Uani 1 1 d .
H11A H 0.0869 0.5898 0.0965 0.177 Uiso 1 1 d R
H11B H 0.0256 0.5936 0.1403 0.177 Uiso 1 1 d R
C1 C 0.2448(2) 0.4454(3) 0.10324(18) 0.0362(9) Uani 1 1 d .
C2 C -0.2456(2) 0.8365(3) 0.42671(17) 0.0311(8) Uani 1 1 d .
C3 C -0.2049(2) 0.7547(3) 0.39656(18) 0.0337(8) Uani 1 1 d .
H3 H -0.1737 0.7701 0.3599 0.040 Uiso 1 1 calc R
C4 C -0.2088(2) 0.6509(2) 0.41876(17) 0.0290(8) Uani 1 1 d .
C5 C -0.25241(19) 0.6302(3) 0.47567(17) 0.0310(8) Uani 1 1 d .
H5 H -0.2547 0.5606 0.4919 0.037 Uiso 1 1 calc R
C6 C -0.29254(19) 0.7108(3) 0.50876(17) 0.0303(8) Uani 1 1 d .
C7 C -0.2902(2) 0.8139(3) 0.48323(17) 0.0325(8) Uani 1 1 d .
H7 H -0.3185 0.8684 0.5039 0.039 Uiso 1 1 calc R
C8 C 0.0169(2) 0.5269(3) 0.2754(2) 0.0470(10) Uani 1 1 d .
C9 C 0.2098(3) 0.7737(3) 0.1672(2) 0.0466(10) Uani 1 1 d .
C10 C -0.0597(2) 0.5020(3) 0.31111(18) 0.0345(8) Uani 1 1 d .
C11 C -0.0968(2) 0.4034(3) 0.30564(19) 0.0406(10) Uani 1 1 d .
H11 H -0.0741 0.3507 0.2793 0.049 Uiso 1 1 calc R
C12 C -0.1687(2) 0.3820(3) 0.33958(18) 0.0362(9) Uani 1 1 d .
C13 C -0.2036(2) 0.4621(3) 0.37702(17) 0.0321(8) Uani 1 1 d .
H13 H -0.2514 0.4480 0.3994 0.038 Uiso 1 1 calc R
C14 C -0.1682(2) 0.5626(2) 0.38143(17) 0.0296(8) Uani 1 1 d .
C15 C -0.0953(2) 0.5819(3) 0.34899(18) 0.0344(9) Uani 1 1 d .
H15 H -0.0702 0.6487 0.3526 0.041 Uiso 1 1 calc R
C16 C 0.3046(2) 0.4958(3) 0.27686(18) 0.0369(9) Uani 1 1 d .
C17 C 0.4698(2) 0.7353(3) 0.1583(2) 0.0402(9) Uani 1 1 d .
C18 C -0.3434(2) 0.5827(3) 0.67387(17) 0.0320(8) Uani 1 1 d .
C19 C -0.4172(2) 0.6326(3) 0.68676(18) 0.0366(9) Uani 1 1 d .
H19 H -0.4450 0.6138 0.7247 0.044 Uiso 1 1 calc R
C20 C -0.4498(2) 0.7103(3) 0.64324(18) 0.0331(8) Uani 1 1 d .
C21 C -0.4096(2) 0.7355(3) 0.58593(18) 0.0339(8) Uani 1 1 d .
H21 H -0.4322 0.7870 0.5565 0.041 Uiso 1 1 calc R
C22 C -0.3363(2) 0.6856(3) 0.57134(17) 0.0308(8) Uani 1 1 d .
C23 C -0.3037(2) 0.6099(3) 0.61646(17) 0.0342(9) Uani 1 1 d .
H23 H -0.2539 0.5766 0.6079 0.041 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_3
O7 Zn1 O5 134.38(11) .
O7 Zn1 O9 111.10(11) .
O5 Zn1 O9 102.11(11) .
O7 Zn1 O1 97.58(11) .
O5 Zn1 O1 107.06(12) .
O9 Zn1 O1 99.41(10) .
O6 Zn2 O2 116.83(12) .
O6 Zn2 O8 91.24(15) .
O2 Zn2 O8 90.89(13) .
O6 Zn2 O4 147.20(12) .
O2 Zn2 O4 94.37(10) .
O8 Zn2 O4 98.51(12) .
O6 Zn2 O11 82.35(16) .
O2 Zn2 O11 86.54(15) .
O8 Zn2 O11 171.09(13) .
O4 Zn2 O11 90.19(14) .
O6 Zn2 O3 88.98(12) .
O2 Zn2 O3 153.69(11) .
O8 Zn2 O3 93.69(12) .
O4 Zn2 O3 59.33(10) .
O11 Zn2 O3 92.38(14) .
C1 O1 Zn1 119.8(2) .
C1 O2 Zn2 147.1(2) .
C8 O3 Zn2 88.7(2) .
C8 O4 Zn2 91.9(2) .
C9 O5 Zn1 118.2(3) .
C9 O6 Zn2 131.7(3) .
C16 O7 Zn1 136.1(2) .
C16 O8 Zn2 129.5(2) .
C17 O9 Zn1 103.3(2) .
Zn2 O11 H11A 94.9 .
Zn2 O11 H11B 88.2 .
H11A O11 H11B 105.7 .
O2 C1 O1 124.4(3) .
O2 C1 C2 116.3(3) 2_545
O1 C1 C2 119.3(3) 2_545
C3 C2 C7 118.8(3) .
C3 C2 C1 119.5(3) 2
C7 C2 C1 121.6(3) 2
C2 C3 C4 122.2(3) .
C2 C3 H3 118.9 .
C4 C3 H3 118.9 .
C3 C4 C5 118.2(3) .
C3 C4 C14 120.5(3) .
C5 C4 C14 121.3(3) .
C6 C5 C4 121.5(3) .
C6 C5 H5 119.3 .
C4 C5 H5 119.3 .
C5 C6 C7 118.7(3) .
C5 C6 C22 119.7(3) .
C7 C6 C22 121.6(3) .
C6 C7 C2 120.6(3) .
C6 C7 H7 119.7 .
C2 C7 H7 119.7 .
O3 C8 O4 120.1(3) .
O3 C8 C10 120.2(3) .
O4 C8 C10 119.6(4) .
O5 C9 O6 122.6(4) .
O5 C9 C12 119.1(3) 2
O6 C9 C12 118.1(3) 2
C11 C10 C15 119.7(3) .
C11 C10 C8 121.3(3) .
C15 C10 C8 119.0(3) .
C10 C11 C12 120.2(3) .
C10 C11 H11 119.9 .
C12 C11 H11 119.9 .
C13 C12 C11 119.5(3) .
C13 C12 C9 120.4(3) 2_545
C11 C12 C9 120.0(3) 2_545
C14 C13 C12 120.8(3) .
C14 C13 H13 119.6 .
C12 C13 H13 119.6 .
C13 C14 C15 119.1(3) .
C13 C14 C4 120.7(3) .
C15 C14 C4 120.3(3) .
C14 C15 C10 120.6(3) .
C14 C15 H15 119.7 .
C10 C15 H15 119.7 .
O8 C16 O7 125.6(3) .
O8 C16 C18 117.1(3) 3_566
O7 C16 C18 117.2(3) 3_566
O10 C17 O9 122.3(3) .
O10 C17 C20 119.8(4) 4_675
O9 C17 C20 117.9(3) 4_675
C19 C18 C23 119.2(3) .
C19 C18 C16 120.5(3) 3_566
C23 C18 C16 120.3(3) 3_566
C18 C19 C20 120.1(3) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C21 C20 C19 119.7(3) .
C21 C20 C17 120.8(3) 4_476
C19 C20 C17 119.5(3) 4_476
C20 C21 C22 121.3(3) .
C20 C21 H21 119.4 .
C22 C21 H21 119.4 .
C21 C22 C23 118.0(3) .
C21 C22 C6 121.9(3) .
C23 C22 C6 120.1(3) .
C18 C23 C22 121.7(3) .
C18 C23 H23 119.2 .
C22 C23 H23 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.961(2) .
Zn1 O5 1.962(2) .
Zn1 O9 1.982(2) .
Zn1 O1 1.994(2) .
Zn2 O6 2.003(3) .
Zn2 O2 2.015(2) .
Zn2 O8 2.027(3) .
Zn2 O4 2.148(3) .
Zn2 O11 2.182(4) .
Zn2 O3 2.226(3) .
O1 C1 1.254(4) .
O2 C1 1.250(4) .
O3 C8 1.242(5) .
O4 C8 1.257(4) .
O5 C9 1.216(4) .
O6 C9 1.237(4) .
O7 C16 1.257(4) .
O8 C16 1.247(4) .
O9 C17 1.258(4) .
O10 C17 1.235(4) .
O11 H11A 0.8500 .
O11 H11B 0.8500 .
C1 C2 1.487(5) 2_545
C2 C3 1.373(4) .
C2 C7 1.397(4) .
C2 C1 1.487(5) 2
C3 C4 1.375(4) .
C3 H3 0.9300 .
C4 C5 1.391(4) .
C4 C14 1.503(4) .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 C22 1.499(4) .
C7 H7 0.9300 .
C8 C10 1.494(4) .
C9 C12 1.512(5) 2
C10 C11 1.373(5) .
C10 C15 1.396(4) .
C11 C12 1.403(4) .
C11 H11 0.9300 .
C12 C13 1.387(4) .
C12 C9 1.512(5) 2_545
C13 C14 1.383(4) .
C13 H13 0.9300 .
C14 C15 1.396(4) .
C15 H15 0.9300 .
C16 C18 1.499(5) 3_566
C17 C20 1.510(4) 4_675
C18 C19 1.382(4) .
C18 C23 1.383(4) .
C18 C16 1.499(5) 3_566
C19 C20 1.386(5) .
C19 H19 0.9300 .
C20 C21 1.380(4) .
C20 C17 1.510(4) 4_476
C21 C22 1.385(4) .
C21 H21 0.9300 .
C22 C23 1.386(4) .
C23 H23 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 Zn1 O1 C1 47.5(3) . .
O5 Zn1 O1 C1 -93.6(3) . .
O9 Zn1 O1 C1 160.5(3) . .
O6 Zn2 O2 C1 13.7(6) . .
O8 Zn2 O2 C1 -78.2(5) . .
O4 Zn2 O2 C1 -176.8(5) . .
O11 Zn2 O2 C1 93.3(5) . .
O3 Zn2 O2 C1 -178.3(4) . .
O6 Zn2 O3 C8 170.3(3) . .
O2 Zn2 O3 C8 1.0(5) . .
O8 Zn2 O3 C8 -98.6(3) . .
O4 Zn2 O3 C8 -0.8(2) . .
O11 Zn2 O3 C8 88.0(3) . .
O6 Zn2 O4 C8 -15.8(4) . .
O2 Zn2 O4 C8 -178.4(3) . .
O8 Zn2 O4 C8 90.1(3) . .
O11 Zn2 O4 C8 -91.8(3) . .
O3 Zn2 O4 C8 0.8(2) . .
O7 Zn1 O5 C9 -15.4(4) . .
O9 Zn1 O5 C9 -151.9(3) . .
O1 Zn1 O5 C9 104.2(3) . .
O2 Zn2 O6 C9 37.4(5) . .
O8 Zn2 O6 C9 129.0(4) . .
O4 Zn2 O6 C9 -123.1(4) . .
O11 Zn2 O6 C9 -44.8(4) . .
O3 Zn2 O6 C9 -137.4(4) . .
O5 Zn1 O7 C16 40.1(4) . .
O9 Zn1 O7 C16 173.9(3) . .
O1 Zn1 O7 C16 -82.9(4) . .
O6 Zn2 O8 C16 -77.3(4) . .
O2 Zn2 O8 C16 39.6(3) . .
O4 Zn2 O8 C16 134.1(3) . .
O11 Zn2 O8 C16 -33.5(11) . .
O3 Zn2 O8 C16 -166.4(3) . .
O7 Zn1 O9 C17 -76.0(3) . .
O5 Zn1 O9 C17 72.1(3) . .
O1 Zn1 O9 C17 -178.0(2) . .
Zn2 O2 C1 O1 -7.3(8) . .
Zn2 O2 C1 C2 171.7(4) . 2_545
Zn1 O1 C1 O2 27.3(5) . .
Zn1 O1 C1 C2 -151.6(3) . 2_545
C7 C2 C3 C4 2.2(5) . .
C1 C2 C3 C4 -174.9(3) 2 .
C2 C3 C4 C5 -3.1(5) . .
C2 C3 C4 C14 175.7(3) . .
C3 C4 C5 C6 1.3(5) . .
C14 C4 C5 C6 -177.6(3) . .
C4 C5 C6 C7 1.4(5) . .
C4 C5 C6 C22 -177.8(3) . .
C5 C6 C7 C2 -2.3(5) . .
C22 C6 C7 C2 176.9(3) . .
C3 C2 C7 C6 0.6(5) . .
C1 C2 C7 C6 177.6(3) 2 .
Zn2 O3 C8 O4 1.4(4) . .
Zn2 O3 C8 C10 -178.2(3) . .
Zn2 O4 C8 O3 -1.5(4) . .
Zn2 O4 C8 C10 178.1(3) . .
Zn1 O5 C9 O6 -7.5(6) . .
Zn1 O5 C9 C12 166.9(3) . 2
Zn2 O6 C9 O5 -62.4(7) . .
Zn2 O6 C9 C12 123.2(4) . 2
O3 C8 C10 C11 -174.7(4) . .
O4 C8 C10 C11 5.7(6) . .
O3 C8 C10 C15 7.4(6) . .
O4 C8 C10 C15 -172.3(4) . .
C15 C10 C11 C12 -1.9(6) . .
C8 C10 C11 C12 -179.9(4) . .
C10 C11 C12 C13 2.0(6) . .
C10 C11 C12 C9 179.4(4) . 2_545
C11 C12 C13 C14 -0.2(6) . .
C9 C12 C13 C14 -177.6(3) 2_545 .
C12 C13 C14 C15 -1.6(5) . .
C12 C13 C14 C4 176.5(3) . .
C3 C4 C14 C13 -145.0(4) . .
C5 C4 C14 C13 33.8(5) . .
C3 C4 C14 C15 33.1(5) . .
C5 C4 C14 C15 -148.1(3) . .
C13 C14 C15 C10 1.7(5) . .
C4 C14 C15 C10 -176.5(3) . .
C11 C10 C15 C14 0.1(6) . .
C8 C10 C15 C14 178.1(3) . .
Zn2 O8 C16 O7 27.9(6) . .
Zn2 O8 C16 C18 -152.2(3) . 3_566
Zn1 O7 C16 O8 -7.5(6) . .
Zn1 O7 C16 C18 172.5(2) . 3_566
Zn1 O9 C17 O10 4.8(5) . .
Zn1 O9 C17 C20 -175.9(3) . 4_675
C23 C18 C19 C20 -1.3(6) . .
C16 C18 C19 C20 175.7(3) 3_566 .
C18 C19 C20 C21 1.9(6) . .
C18 C19 C20 C17 -179.5(3) . 4_476
C19 C20 C21 C22 -0.9(5) . .
C17 C20 C21 C22 -179.5(3) 4_476 .
C20 C21 C22 C23 -0.6(5) . .
C20 C21 C22 C6 179.0(3) . .
C5 C6 C22 C21 -143.8(4) . .
C7 C6 C22 C21 37.0(5) . .
C5 C6 C22 C23 35.8(5) . .
C7 C6 C22 C23 -143.4(4) . .
C19 C18 C23 C22 -0.3(5) . .
C16 C18 C23 C22 -177.3(3) 3_566 .
C21 C22 C23 C18 1.2(5) . .
C6 C22 C23 C18 -178.4(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
1 0.003 -0.040 0.012 2337.1 359.9
