#------------------------------------------------------------------------------
#$Date: 2020-06-16 03:22:02 +0200 (mar 16 de jun de 2020) $
#$Revision: 253164 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/07/7240713.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_7240713
loop_
_publ_author_name
'wang, junjie'
'Wu, Fei-Fan'
'Su, Ning'
'Li, Pan-Pan'
'Wang, Si-Yin'
'Ma, Huiyan'
'Li, Yun-Wu'
'Yu, Mei-Hui'
_publ_section_title
;
 Luminescent coordination polymers constructed from mixed-ligand strategy
 for highly selective luminescence sensing of nitrobenzene, Fe3+ and
 Cr2O72- ions and photodegradation of rhodamine B
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00677G
_journal_year                    2020
_chemical_formula_sum            'C46 H28 Cd N10 O8'
_chemical_formula_weight         961.19
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/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
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.952(2)
_cell_length_b                   10.209(2)
_cell_length_c                   19.122(6)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.30
_cell_volume                     2004.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12902
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0348
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                4482
_reflns_number_total             4951
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            d0ce00677g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2004.6(8)
_cod_original_sg_symbol_H-M      'P2/c   '
_cod_database_code               7240713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Cd1 Cd 0.5000 0.04062(2) 0.2500 0.02217(10) Uani 1 2 d S . .
O1 O 0.29827(19) -0.0085(2) 0.16523(10) 0.0342(4) Uani 1 1 d . . .
O2 O 0.32015(18) 0.14483(19) 0.08849(11) 0.0367(4) Uani 1 1 d . . .
O3 O 0.0686(2) 0.1229(2) 0.18731(11) 0.0475(6) Uani 1 1 d . . .
O4 O -0.0158(3) -0.0754(2) 0.18331(12) 0.0517(7) Uani 1 1 d . . .
N1 N 0.5910(2) 0.2063(2) 0.19664(12) 0.0297(4) Uani 1 1 d . . .
N2 N 0.5701(2) 0.8863(2) 0.17460(12) 0.0322(5) Uani 1 1 d . . .
N3 N 0.9569(3) 0.4705(2) -0.19208(15) 0.0373(6) Uani 1 1 d . . .
N4 N 0.7731(2) 0.4185(2) 0.01454(13) 0.0334(5) Uani 1 1 d . . .
N5 N 0.7440(2) 0.6327(2) -0.00656(12) 0.0287(4) Uani 1 1 d . . .
H5A H 0.7439 0.7080 -0.0267 0.034 Uiso 1 1 calc R . .
C1 C 0.2564(2) 0.0582(2) 0.10678(14) 0.0246(5) Uani 1 1 d . . .
C2 C 0.1038(3) 0.0269(2) -0.02299(14) 0.0269(5) Uani 1 1 d . . .
H2 H 0.1734 0.0460 -0.0385 0.032 Uiso 1 1 calc R . .
C3 C 0.1222(3) 0.0292(2) 0.05275(14) 0.0243(5) Uani 1 1 d . . .
C4 C 0.0164(2) 0.0034(3) 0.07584(12) 0.0247(5) Uani 1 1 d . . .
C5 C 0.0266(3) 0.0200(3) 0.15603(13) 0.0277(5) Uani 1 1 d . . .
C6 C 0.5274(3) 0.3189(3) 0.17121(14) 0.0314(5) Uani 1 1 d . . .
H6 H 0.4532 0.3371 0.1826 0.038 Uiso 1 1 calc R . .
C7 C 0.5658(3) 0.4090(3) 0.12920(15) 0.0319(5) Uani 1 1 d . . .
H7 H 0.5188 0.4860 0.1135 0.038 Uiso 1 1 calc R . .
C8 C 0.6767(3) 0.3835(3) 0.11040(14) 0.0277(5) Uani 1 1 d . . .
C9 C 0.7415(3) 0.2658(3) 0.13581(15) 0.0344(6) Uani 1 1 d . . .
H9 H 0.8142 0.2435 0.1239 0.041 Uiso 1 1 calc R . .
C10 C 0.6974(3) 0.1826(3) 0.17868(15) 0.0342(6) Uani 1 1 d . . .
H10 H 0.7437 0.1059 0.1962 0.041 Uiso 1 1 calc R . .
C11 C 0.7170(3) 0.4701(2) 0.06208(16) 0.0296(6) Uani 1 1 d . . .
C12 C 0.6995(2) 0.6048(3) 0.05089(13) 0.0260(5) Uani 1 1 d . . .
C13 C 0.6546(2) 0.7039(2) 0.09139(14) 0.0263(5) Uani 1 1 d . . .
C14 C 0.5709(3) 0.8043(3) 0.05693(14) 0.0372(6) Uani 1 1 d . . .
H14 H 0.5423 0.8136 0.0053 0.045 Uiso 1 1 calc R . .
C15 C 0.5300(3) 0.8916(3) 0.10011(16) 0.0413(7) Uani 1 1 d . . .
H15 H 0.4716 0.9572 0.0759 0.050 Uiso 1 1 calc R . .
C16 C 0.6540(3) 0.7920(3) 0.20712(15) 0.0404(7) Uani 1 1 d . . .
H16 H 0.6852 0.7876 0.2589 0.048 Uiso 1 1 calc R . .
C17 C 0.6975(3) 0.7001(3) 0.16827(15) 0.0413(7) Uani 1 1 d . . .
H17 H 0.7558 0.6356 0.1940 0.050 Uiso 1 1 calc R . .
C18 C 0.7880(3) 0.5189(3) -0.02538(16) 0.0302(6) Uani 1 1 d . . .
C19 C 0.8463(3) 0.5054(3) -0.08339(15) 0.0306(5) Uani 1 1 d . . .
C20 C 0.8602(3) 0.6100(3) -0.12642(16) 0.0399(7) Uani 1 1 d . . .
H20 H 0.8327 0.6936 -0.1193 0.048 Uiso 1 1 calc R . .
C21 C 0.9159(3) 0.5870(3) -0.18027(17) 0.0413(7) Uani 1 1 d . . .
H21 H 0.9248 0.6569 -0.2093 0.050 Uiso 1 1 calc R . .
C22 C 0.9478(3) 0.3688(3) -0.14954(17) 0.0422(7) Uani 1 1 d . . .
H22 H 0.9791 0.2872 -0.1570 0.051 Uiso 1 1 calc R . .
C23 C 0.8927(3) 0.3832(3) -0.09479(18) 0.0420(7) Uani 1 1 d . . .
H23 H 0.8867 0.3119 -0.0659 0.050 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'
Cd Cd -0.8075 1.2024 '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'
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 O1 154.76(12) . 2_655 ?
O1 Cd1 N1 107.32(7) . . ?
O1 Cd1 N1 90.83(8) 2_655 . ?
O1 Cd1 N1 90.83(8) . 2_655 ?
O1 Cd1 N1 107.32(7) 2_655 2_655 ?
N1 Cd1 N1 88.75(11) . 2_655 ?
O1 Cd1 N2 82.23(8) . 1_545 ?
O1 Cd1 N2 81.51(7) 2_655 1_545 ?
N1 Cd1 N2 86.59(8) . 1_545 ?
N1 Cd1 N2 170.09(8) 2_655 1_545 ?
O1 Cd1 N2 81.51(7) . 2_645 ?
O1 Cd1 N2 82.23(8) 2_655 2_645 ?
N1 Cd1 N2 170.09(8) . 2_645 ?
N1 Cd1 N2 86.59(8) 2_655 2_645 ?
N2 Cd1 N2 99.30(12) 1_545 2_645 ?
C1 O1 Cd1 118.39(18) . . ?
C6 N1 C10 116.5(2) . . ?
C6 N1 Cd1 121.63(16) . . ?
C10 N1 Cd1 120.85(18) . . ?
C16 N2 C15 116.5(2) . . ?
C16 N2 Cd1 120.12(18) . 1_565 ?
C15 N2 Cd1 123.36(18) . 1_565 ?
C21 N3 C22 119.5(2) . . ?
C18 N4 C11 105.1(2) . . ?
C18 N5 C12 107.0(2) . . ?
C18 N5 H5A 126.5 . . ?
C12 N5 H5A 126.5 . . ?
O1 C1 O2 124.6(2) . . ?
O1 C1 C3 118.3(2) . . ?
O2 C1 C3 117.1(2) . . ?
C4 C2 C3 121.3(2) 3 . ?
C4 C2 H2 119.3 3 . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 C1 118.2(2) . . ?
C4 C3 C1 122.6(2) . . ?
C2 C4 C3 119.4(2) 3 . ?
C2 C4 C5 118.8(2) 3 . ?
C3 C4 C5 121.5(2) . . ?
O3 C5 O4 126.2(2) . . ?
O3 C5 C4 118.6(2) . . ?
O4 C5 C4 115.1(2) . . ?
N1 C6 C7 123.8(2) . . ?
N1 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 116.8(2) . . ?
C9 C8 C11 121.0(2) . . ?
C7 C8 C11 122.0(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C10 C9 123.6(3) . . ?
N1 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C12 110.3(2) . . ?
N4 C11 C8 119.6(2) . . ?
C12 C11 C8 129.9(2) . . ?
N5 C12 C11 104.9(2) . . ?
N5 C12 C13 123.9(2) . . ?
C11 C12 C13 131.0(2) . . ?
C17 C13 C14 116.9(2) . . ?
C17 C13 C12 119.6(2) . . ?
C14 C13 C12 123.5(2) . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 123.5(3) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C17 123.6(3) . . ?
N2 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C13 C17 C16 120.1(3) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 N5 112.6(2) . . ?
N4 C18 C19 122.6(2) . . ?
N5 C18 C19 124.8(2) . . ?
C20 C19 C23 118.4(2) . . ?
C20 C19 C18 122.8(3) . . ?
C23 C19 C18 118.7(3) . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N3 C21 C20 123.0(3) . . ?
N3 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N3 C22 C23 121.2(3) . . ?
N3 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C19 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C19 C23 H23 120.3 . . ?
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 2.296(2) . ?
Cd1 O1 2.296(2) 2_655 ?
Cd1 N1 2.367(2) . ?
Cd1 N1 2.367(2) 2_655 ?
Cd1 N2 2.433(2) 1_545 ?
Cd1 N2 2.433(2) 2_645 ?
O1 C1 1.252(3) . ?
O2 C1 1.250(3) . ?
O3 C5 1.217(3) . ?
O4 C5 1.267(3) . ?
N1 C6 1.344(3) . ?
N1 C10 1.347(3) . ?
N2 C16 1.326(4) . ?
N2 C15 1.338(4) . ?
N2 Cd1 2.433(2) 1_565 ?
N3 C21 1.318(4) . ?
N3 C22 1.344(4) . ?
N4 C18 1.321(3) . ?
N4 C11 1.367(3) . ?
N5 C18 1.353(3) . ?
N5 C12 1.378(3) . ?
N5 H5A 0.8600 . ?
C1 C3 1.503(4) . ?
C2 C4 1.387(4) 3 ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(3) . ?
C4 C2 1.387(4) 3 ?
C4 C5 1.508(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(4) . ?
C8 C11 1.455(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.394(4) . ?
C12 C13 1.460(3) . ?
C13 C17 1.380(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.466(3) . ?
C19 C20 1.388(4) . ?
C19 C23 1.392(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 O1 C1 -139.0(2) 2_655 . . . ?
N1 Cd1 O1 C1 -4.8(2) . . . . ?
N1 Cd1 O1 C1 84.2(2) 2_655 . . . ?
N2 Cd1 O1 C1 -88.7(2) 1_545 . . . ?
N2 Cd1 O1 C1 170.6(2) 2_645 . . . ?
O1 Cd1 N1 C6 54.2(2) . . . . ?
O1 Cd1 N1 C6 -143.6(2) 2_655 . . . ?
N1 Cd1 N1 C6 -36.25(17) 2_655 . . . ?
N2 Cd1 N1 C6 135.0(2) 1_545 . . . ?
N2 Cd1 N1 C6 -98.2(5) 2_645 . . . ?
O1 Cd1 N1 C10 -114.0(2) . . . . ?
O1 Cd1 N1 C10 48.2(2) 2_655 . . . ?
N1 Cd1 N1 C10 155.5(2) 2_655 . . . ?
N2 Cd1 N1 C10 -33.3(2) 1_545 . . . ?
N2 Cd1 N1 C10 93.5(5) 2_645 . . . ?
Cd1 O1 C1 O2 5.0(4) . . . . ?
Cd1 O1 C1 C3 -177.69(16) . . . . ?
C4 C2 C3 C4 -1.5(4) 3 . . . ?
C4 C2 C3 C1 177.8(2) 3 . . . ?
O1 C1 C3 C2 -137.5(3) . . . . ?
O2 C1 C3 C2 40.1(3) . . . . ?
O1 C1 C3 C4 41.9(4) . . . . ?
O2 C1 C3 C4 -140.6(3) . . . . ?
C2 C3 C4 C2 1.5(4) . . . 3 ?
C1 C3 C4 C2 -177.8(2) . . . 3 ?
C2 C3 C4 C5 -172.7(2) . . . . ?
C1 C3 C4 C5 7.9(4) . . . . ?
C2 C4 C5 O3 -123.2(3) 3 . . . ?
C3 C4 C5 O3 51.1(4) . . . . ?
C2 C4 C5 O4 54.0(4) 3 . . . ?
C3 C4 C5 O4 -131.8(3) . . . . ?
C10 N1 C6 C7 -0.5(4) . . . . ?
Cd1 N1 C6 C7 -169.2(2) . . . . ?
N1 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C11 175.7(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C11 C8 C9 C10 -177.0(3) . . . . ?
C6 N1 C10 C9 -0.8(4) . . . . ?
Cd1 N1 C10 C9 168.0(2) . . . . ?
C8 C9 C10 N1 1.8(4) . . . . ?
C18 N4 C11 C12 -0.7(3) . . . . ?
C18 N4 C11 C8 174.8(3) . . . . ?
C9 C8 C11 N4 29.8(4) . . . . ?
C7 C8 C11 N4 -145.5(3) . . . . ?
C9 C8 C11 C12 -155.6(3) . . . . ?
C7 C8 C11 C12 29.1(5) . . . . ?
C18 N5 C12 C11 -1.6(3) . . . . ?
C18 N5 C12 C13 174.4(2) . . . . ?
N4 C11 C12 N5 1.5(3) . . . . ?
C8 C11 C12 N5 -173.5(3) . . . . ?
N4 C11 C12 C13 -174.2(3) . . . . ?
C8 C11 C12 C13 10.8(5) . . . . ?
N5 C12 C13 C17 -133.5(3) . . . . ?
C11 C12 C13 C17 41.5(4) . . . . ?
N5 C12 C13 C14 45.8(4) . . . . ?
C11 C12 C13 C14 -139.2(3) . . . . ?
C17 C13 C14 C15 -2.9(4) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C16 N2 C15 C14 0.4(5) . . . . ?
Cd1 N2 C15 C14 179.3(2) 1_565 . . . ?
C13 C14 C15 N2 1.9(5) . . . . ?
C15 N2 C16 C17 -1.7(5) . . . . ?
Cd1 N2 C16 C17 179.4(2) 1_565 . . . ?
C14 C13 C17 C16 1.7(5) . . . . ?
C12 C13 C17 C16 -179.0(3) . . . . ?
N2 C16 C17 C13 0.6(5) . . . . ?
C11 N4 C18 N5 -0.3(3) . . . . ?
C11 N4 C18 C19 179.6(3) . . . . ?
C12 N5 C18 N4 1.3(3) . . . . ?
C12 N5 C18 C19 -178.7(3) . . . . ?
N4 C18 C19 C20 178.8(3) . . . . ?
N5 C18 C19 C20 -1.2(5) . . . . ?
N4 C18 C19 C23 -2.7(5) . . . . ?
N5 C18 C19 C23 177.3(3) . . . . ?
C23 C19 C20 C21 1.9(5) . . . . ?
C18 C19 C20 C21 -179.6(3) . . . . ?
C22 N3 C21 C20 -1.6(5) . . . . ?
C19 C20 C21 N3 -0.4(5) . . . . ?
C21 N3 C22 C23 1.9(5) . . . . ?
N3 C22 C23 C19 -0.3(5) . . . . ?
C20 C19 C23 C22 -1.6(5) . . . . ?
C18 C19 C23 C22 179.8(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 0.500 0.392 0.750 38.9 0.1
2 0.500 0.608 0.250 38.9 0.1
