#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:19:45 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249095.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_7249095
loop_
_publ_author_name
'Xiong, Yuxuan'
'Li, Dan-Dan'
'Yu, Jie-Hui'
'Yang, Qingfeng'
_publ_section_title
;
 Dye adsorption performance of an anionic Cd2+ MOF material based on
 semi-rigid hexacarboxylic acid
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4579
_journal_page_last               4591
_journal_paper_doi               10.1039/D4CE00362D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C30 H12 Cd2 O15'
_chemical_formula_weight         837.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.893(3)
_cell_angle_beta                 105.772(3)
_cell_angle_gamma                100.319(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1258(10)
_cell_length_b                   17.1023(18)
_cell_length_c                   17.3953(18)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.3891
_cell_measurement_theta_min      2.8381
_cell_volume                     2785.6(5)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD are 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  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33660
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0967
_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)+(0.1706P)²+17.5463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                8000
_reflns_number_total             9792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00362d12.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249095.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7249095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.47850(7) 0.60095(4) 0.28776(4) 0.0462(3) Uani 1 1 d . . .
Cd2 Cd -0.24500(7) 0.74772(5) 0.22133(4) 0.0504(3) Uani 1 1 d . . .
O1 O 0.3886(7) 0.6432(6) 0.3862(5) 0.069(2) Uani 1 1 d . . .
O2 O 0.2148(8) 0.5912(5) 0.2732(5) 0.065(2) Uani 1 1 d . . .
O3 O -0.2739(7) 0.6359(5) 0.2777(4) 0.0571(17) Uani 1 1 d . . .
O4 O -0.3082(7) 0.6309(6) 0.3956(5) 0.069(2) Uani 1 1 d . . .
O5 O 0.6650(10) 0.6773(5) 1.0888(5) 0.075(2) Uani 1 1 d . . .
O6 O 0.7075(12) 0.8094(5) 1.1025(5) 0.085(3) Uani 1 1 d . . .
O7 O 0.5769(9) 0.4994(5) 0.8234(5) 0.068(2) Uani 1 1 d . . .
O8 O 0.5423(11) 0.5451(5) 0.7114(5) 0.078(2) Uani 1 1 d . . .
O9 O 1.0387(9) 1.1551(6) 0.6907(7) 0.090(3) Uani 1 1 d . . .
O10 O 1.0162(8) 1.2522(6) 0.7794(6) 0.074(2) Uani 1 1 d . . .
O11 O 0.3594(8) 1.1783(5) 0.7188(6) 0.076(2) Uani 1 1 d . . .
O12 O 0.5314(8) 1.2873(5) 0.7694(5) 0.0593(18) Uani 1 1 d . . .
O13 O 0.1749(8) 0.7586(5) 0.5940(5) 0.069(2) Uani 1 1 d . . .
O14 O 0.6023(13) 0.8524(5) 0.8180(6) 0.110(4) Uani 1 1 d . . .
O15 O 0.5514(9) 0.9659(4) 0.5833(5) 0.065(2) Uani 1 1 d . . .
C1 C 0.1279(10) 0.7195(6) 0.5124(6) 0.050(2) Uani 1 1 d . . .
C2 C 0.2168(10) 0.6954(6) 0.4715(6) 0.047(2) Uani 1 1 d . . .
H2A H 0.3134 0.7069 0.4979 0.057 Uiso 1 1 calc R . .
C3 C 0.1613(9) 0.6531(5) 0.3892(6) 0.0424(19) Uani 1 1 d . . .
C4 C 0.0170(9) 0.6374(6) 0.3504(6) 0.044(2) Uani 1 1 d . . .
H4A H -0.0206 0.6115 0.2955 0.052 Uiso 1 1 calc R . .
C5 C -0.0711(10) 0.6609(6) 0.3945(6) 0.044(2) Uani 1 1 d . . .
C6 C -0.0154(10) 0.7020(6) 0.4755(7) 0.049(2) Uani 1 1 d . . .
H6A H -0.0744 0.7174 0.5047 0.059 Uiso 1 1 calc R . .
C7 C 0.2582(10) 0.6266(6) 0.3458(6) 0.047(2) Uani 1 1 d . . .
C8 C -0.2277(10) 0.6411(6) 0.3524(7) 0.050(2) Uani 1 1 d . . .
C9 C 0.5843(14) 0.7059(7) 0.7991(7) 0.070(3) Uani 1 1 d . . .
H9A H 0.5680 0.6990 0.7429 0.084 Uiso 1 1 calc R . .
C10 C 0.6029(15) 0.7820(7) 0.8475(7) 0.075(4) Uani 1 1 d . . .
C11 C 0.6302(14) 0.7938(7) 0.9315(7) 0.073(3) Uani 1 1 d . . .
H11A H 0.6434 0.8455 0.9628 0.087 Uiso 1 1 calc R . .
C12 C 0.6374(13) 0.7282(7) 0.9681(7) 0.065(3) Uani 1 1 d . . .
C13 C 0.6190(12) 0.6519(6) 0.9210(7) 0.057(2) Uani 1 1 d . . .
H13A H 0.6257 0.6080 0.9461 0.069 Uiso 1 1 calc R . .
C14 C 0.5908(12) 0.6396(6) 0.8370(7) 0.058(3) Uani 1 1 d . . .
C15 C 0.6729(12) 0.7409(7) 1.0590(7) 0.060(3) Uani 1 1 d . . .
C16 C 0.5694(11) 0.5563(6) 0.7871(7) 0.056(2) Uani 1 1 d . . .
C17 C 0.5801(9) 1.1672(6) 0.7027(6) 0.046(2) Uani 1 1 d . . .
C18 C 0.7204(10) 1.2010(6) 0.7221(7) 0.051(2) Uani 1 1 d . . .
H18A H 0.7577 1.2542 0.7521 0.061 Uiso 1 1 calc R . .
C19 C 0.8084(10) 1.1551(6) 0.6966(7) 0.051(2) Uani 1 1 d . . .
C20 C 0.7493(11) 1.0780(6) 0.6484(7) 0.056(2) Uani 1 1 d . . .
H20A H 0.8059 1.0482 0.6287 0.067 Uiso 1 1 calc R . .
C21 C 0.6079(11) 1.0451(6) 0.6294(6) 0.051(2) Uani 1 1 d . . .
C22 C 0.5207(11) 1.0894(6) 0.6559(7) 0.054(2) Uani 1 1 d . . .
H22A H 0.4245 1.0673 0.6424 0.065 Uiso 1 1 calc R . .
C23 C 0.9650(12) 1.1905(7) 0.7222(8) 0.062(3) Uani 1 1 d . . .
C24 C 0.4832(10) 1.2154(7) 0.7315(7) 0.052(2) Uani 1 1 d . . .
C25 C 0.5172(14) 0.8503(7) 0.7386(7) 0.069(3) Uani 1 1 d . . .
C26 C 0.3864(14) 0.8002(6) 0.7031(6) 0.065(3) Uani 1 1 d . . .
H26A H 0.3493 0.7629 0.7298 0.079 Uiso 1 1 calc R . .
C27 C 0.3105(11) 0.8066(6) 0.6260(6) 0.053(2) Uani 1 1 d . . .
C28 C 0.3636(11) 0.8621(6) 0.5862(6) 0.055(2) Uani 1 1 d . . .
H28A H 0.3116 0.8657 0.5343 0.066 Uiso 1 1 calc R . .
C29 C 0.4955(12) 0.9120(6) 0.6248(6) 0.054(2) Uani 1 1 d . . .
C30 C 0.5736(12) 0.9071(6) 0.7015(7) 0.062(3) Uani 1 1 d . . .
H30A H 0.6623 0.9414 0.7275 0.075 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O7 139.2(3) . 2_666 ?
O1 Cd1 O12 95.6(3) . 2_676 ?
O7 Cd1 O12 101.6(3) 2_666 2_676 ?
O1 Cd1 O4 84.2(3) . 1_655 ?
O7 Cd1 O4 123.7(3) 2_666 1_655 ?
O12 Cd1 O4 108.1(3) 2_676 1_655 ?
O1 Cd1 O8 102.7(3) . 2_666 ?
O7 Cd1 O8 54.7(3) 2_666 2_666 ?
O12 Cd1 O8 156.2(3) 2_676 2_666 ?
O4 Cd1 O8 89.0(3) 1_655 2_666 ?
O1 Cd1 O3 131.2(3) . 1_655 ?
O7 Cd1 O3 88.4(3) 2_666 1_655 ?
O12 Cd1 O3 79.7(3) 2_676 1_655 ?
O4 Cd1 O3 52.9(2) 1_655 1_655 ?
O8 Cd1 O3 98.9(3) 2_666 1_655 ?
O1 Cd1 O2 53.3(3) . . ?
O7 Cd1 O2 91.2(3) 2_666 . ?
O12 Cd1 O2 85.8(3) 2_676 . ?
O4 Cd1 O2 136.8(3) 1_655 . ?
O8 Cd1 O2 93.0(3) 2_666 . ?
O3 Cd1 O2 165.1(3) 1_655 . ?
O1 Cd1 C16 123.8(3) . 2_666 ?
O7 Cd1 C16 27.2(3) 2_666 2_666 ?
O12 Cd1 C16 128.8(3) 2_676 2_666 ?
O4 Cd1 C16 107.3(3) 1_655 2_666 ?
O8 Cd1 C16 27.5(3) 2_666 2_666 ?
O3 Cd1 C16 93.6(3) 1_655 2_666 ?
O2 Cd1 C16 92.9(3) . 2_666 ?
O11 Cd2 O5 123.2(3) 2_576 1_454 ?
O11 Cd2 O3 100.1(3) 2_576 . ?
O5 Cd2 O3 95.6(3) 1_454 . ?
O11 Cd2 O10 139.7(3) 2_576 2_676 ?
O5 Cd2 O10 91.5(4) 1_454 2_676 ?
O3 Cd2 O10 95.6(3) . 2_676 ?
O11 Cd2 O9 84.8(3) 2_576 2_676 ?
O5 Cd2 O9 139.6(3) 1_454 2_676 ?
O3 Cd2 O9 108.3(3) . 2_676 ?
O10 Cd2 O9 55.0(3) 2_676 2_676 ?
O11 Cd2 O6 92.3(4) 2_576 1_454 ?
O5 Cd2 O6 55.1(3) 1_454 1_454 ?
O3 Cd2 O6 149.8(3) . 1_454 ?
O10 Cd2 O6 92.3(4) 2_676 1_454 ?
O9 Cd2 O6 100.0(4) 2_676 1_454 ?
O11 Cd2 C23 112.0(4) 2_576 2_676 ?
O5 Cd2 C23 116.8(4) 1_454 2_676 ?
O3 Cd2 C23 103.2(3) . 2_676 ?
O10 Cd2 C23 27.8(3) 2_676 2_676 ?
O9 Cd2 C23 27.2(3) 2_676 2_676 ?
O6 Cd2 C23 97.3(4) 1_454 2_676 ?
O11 Cd2 C15 110.2(4) 2_576 1_454 ?
O5 Cd2 C15 28.1(3) 1_454 1_454 ?
O3 Cd2 C15 123.6(3) . 1_454 ?
O10 Cd2 C15 90.6(3) 2_676 1_454 ?
O9 Cd2 C15 120.4(4) 2_676 1_454 ?
O6 Cd2 C15 27.0(3) 1_454 1_454 ?
C23 Cd2 C15 107.4(4) 2_676 1_454 ?
C7 O1 Cd1 100.4(6) . . ?
C7 O2 Cd1 84.8(6) . . ?
C8 O3 Cd2 121.5(7) . . ?
C8 O3 Cd1 88.7(6) . 1_455 ?
Cd2 O3 Cd1 110.0(3) . 1_455 ?
C8 O4 Cd1 96.4(7) . 1_455 ?
C15 O5 Cd2 94.3(7) . 1_656 ?
C15 O6 Cd2 88.4(7) . 1_656 ?
C16 O7 Cd1 97.1(7) . 2_666 ?
C16 O8 Cd1 86.4(7) . 2_666 ?
C23 O9 Cd2 90.0(8) . 2_676 ?
C23 O10 Cd2 92.5(7) . 2_676 ?
C24 O11 Cd2 111.6(7) . 2_576 ?
C24 O12 Cd1 125.2(7) . 2_676 ?
C27 O13 C1 118.7(8) . . ?
C10 O14 C25 120.7(9) . . ?
C29 O15 C21 114.1(8) . . ?
C2 C1 C6 121.4(9) . . ?
C2 C1 O13 122.6(9) . . ?
C6 C1 O13 115.8(9) . . ?
C1 C2 C3 119.7(9) . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 C7 121.4(9) . . ?
C2 C3 C7 119.3(8) . . ?
C3 C4 C5 119.5(9) . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 C8 120.5(8) . . ?
C4 C5 C8 118.9(9) . . ?
C1 C6 C5 119.4(9) . . ?
O2 C7 O1 121.3(9) . . ?
O2 C7 C3 121.6(9) . . ?
O1 C7 C3 117.1(9) . . ?
O3 C8 O4 122.0(9) . . ?
O3 C8 C5 120.2(9) . . ?
O4 C8 C5 117.8(10) . . ?
C10 C9 C14 118.2(10) . . ?
O14 C10 C11 114.2(11) . . ?
O14 C10 C9 123.9(11) . . ?
C11 C10 C9 121.8(10) . . ?
C12 C11 C10 119.3(11) . . ?
C11 C12 C13 119.7(11) . . ?
C11 C12 C15 119.6(10) . . ?
C13 C12 C15 120.6(10) . . ?
C12 C13 C14 121.3(10) . . ?
C13 C14 C9 119.6(10) . . ?
C13 C14 C16 120.4(10) . . ?
C9 C14 C16 120.0(10) . . ?
O6 C15 O5 121.9(11) . . ?
O6 C15 C12 121.3(11) . . ?
O5 C15 C12 116.8(10) . . ?
O6 C15 Cd2 64.6(6) . 1_656 ?
O5 C15 Cd2 57.5(6) . 1_656 ?
C12 C15 Cd2 172.3(8) . 1_656 ?
O7 C16 O8 121.8(10) . . ?
O7 C16 C14 117.9(10) . . ?
O8 C16 C14 120.3(10) . . ?
O7 C16 Cd1 55.7(5) . 2_666 ?
O8 C16 Cd1 66.2(6) . 2_666 ?
C14 C16 Cd1 172.9(8) . 2_666 ?
C18 C17 C22 121.6(9) . . ?
C18 C17 C24 120.3(9) . . ?
C22 C17 C24 118.1(9) . . ?
C17 C18 C19 119.5(9) . . ?
C20 C19 C18 119.0(9) . . ?
C20 C19 C23 121.3(9) . . ?
C18 C19 C23 119.7(10) . . ?
C21 C20 C19 120.6(9) . . ?
C20 C21 C22 120.7(10) . . ?
C20 C21 O15 119.6(9) . . ?
C22 C21 O15 119.7(9) . . ?
C17 C22 C21 118.5(9) . . ?
O9 C23 O10 122.5(11) . . ?
O9 C23 C19 119.2(11) . . ?
O10 C23 C19 118.1(10) . . ?
O9 C23 Cd2 62.8(7) . 2_676 ?
O10 C23 Cd2 59.7(6) . 2_676 ?
C19 C23 Cd2 175.9(9) . 2_676 ?
O12 C24 O11 123.2(10) . . ?
O12 C24 C17 119.7(9) . . ?
O11 C24 C17 116.9(9) . . ?
C26 C25 C30 122.4(10) . . ?
C26 C25 O14 123.4(11) . . ?
C30 C25 O14 114.1(11) . . ?
C25 C26 C27 117.9(11) . . ?
C28 C27 O13 121.9(9) . . ?
C28 C27 C26 121.6(10) . . ?
O13 C27 C26 116.4(10) . . ?
C29 C28 C27 118.4(10) . . ?
C28 C29 C30 121.3(11) . . ?
C28 C29 O15 118.4(9) . . ?
C30 C29 O15 120.3(10) . . ?
C25 C30 C29 118.4(10) . . ?
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
Cd1 O1 2.231(7) . ?
Cd1 O7 2.244(8) 2_666 ?
Cd1 O12 2.293(7) 2_676 ?
Cd1 O4 2.356(8) 1_655 ?
Cd1 O8 2.471(8) 2_666 ?
Cd1 O3 2.531(7) 1_655 ?
Cd1 O2 2.584(7) . ?
Cd1 C16 2.697(10) 2_666 ?
Cd2 O11 2.191(8) 2_576 ?
Cd2 O5 2.280(8) 1_454 ?
Cd2 O3 2.289(8) . ?
Cd2 O10 2.320(8) 2_676 ?
Cd2 O9 2.388(9) 2_676 ?
Cd2 O6 2.436(9) 1_454 ?
Cd2 C23 2.685(12) 2_676 ?
Cd2 C15 2.695(11) 1_454 ?
O1 C7 1.272(12) . ?
O2 C7 1.233(13) . ?
O3 C8 1.238(13) . ?
O3 Cd1 2.531(7) 1_455 ?
O4 C8 1.259(12) . ?
O4 Cd1 2.356(8) 1_455 ?
O5 C15 1.275(14) . ?
O5 Cd2 2.280(8) 1_656 ?
O6 C15 1.225(13) . ?
O6 Cd2 2.436(9) 1_656 ?
O7 C16 1.242(13) . ?
O7 Cd1 2.244(8) 2_666 ?
O8 C16 1.246(13) . ?
O8 Cd1 2.471(8) 2_666 ?
O9 C23 1.226(14) . ?
O9 Cd2 2.388(9) 2_676 ?
O10 C23 1.254(15) . ?
O10 Cd2 2.320(7) 2_676 ?
O11 C24 1.243(13) . ?
O11 Cd2 2.191(8) 2_576 ?
O12 C24 1.242(13) . ?
O12 Cd1 2.293(7) 2_676 ?
O13 C27 1.381(13) . ?
O13 C1 1.383(12) . ?
O14 C10 1.379(14) . ?
O14 C25 1.406(13) . ?
O15 C29 1.390(13) . ?
O15 C21 1.393(12) . ?
C1 C2 1.370(13) . ?
C1 C6 1.373(13) . ?
C2 C3 1.409(14) . ?
C3 C4 1.389(13) . ?
C3 C7 1.482(12) . ?
C4 C5 1.396(13) . ?
C5 C6 1.385(14) . ?
C5 C8 1.505(13) . ?
C9 C10 1.388(17) . ?
C9 C14 1.399(15) . ?
C10 C11 1.387(17) . ?
C11 C12 1.377(16) . ?
C12 C13 1.381(15) . ?
C12 C15 1.494(16) . ?
C13 C14 1.384(15) . ?
C14 C16 1.495(15) . ?
C15 Cd2 2.695(11) 1_656 ?
C16 Cd1 2.697(10) 2_666 ?
C17 C18 1.361(13) . ?
C17 C22 1.381(14) . ?
C17 C24 1.523(13) . ?
C18 C19 1.402(14) . ?
C19 C20 1.379(15) . ?
C19 C23 1.506(15) . ?
C20 C21 1.368(15) . ?
C21 C22 1.386(14) . ?
C23 Cd2 2.685(11) 2_676 ?
C25 C26 1.362(17) . ?
C25 C30 1.371(17) . ?
C26 C27 1.384(15) . ?
C27 C28 1.376(15) . ?
C28 C29 1.375(15) . ?
C29 C30 1.377(15) . ?
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 -0.011 -0.003 -0.002 1632.4 191.6
