#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:33:48 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181755 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055307.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_7055307
loop_
_publ_author_name
'Tomar, Kapil'
'Gupta, Anoop K.'
'Gupta, Mayank'
_publ_section_title
;
 Change in synthetic strategy for MOF fabrication: from 2D non-porous to
 3D porous architecture and its sorption and emission property studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1953
_journal_paper_doi               10.1039/C5NJ03044G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C18 H18 Cd N4 O4'
_chemical_formula_sum            'C18 H18 Cd N4 O4'
_chemical_formula_weight         466.77
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.497(4)
_cell_length_b                   19.421(3)
_cell_length_c                   12.646(2)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.45
_cell_volume                     5525.2(16)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_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 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59218
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
; 
 ? 
;
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0485
_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)+(0.0519P)²+10.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5259
_reflns_number_total             6973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03044g2.cif
_cod_data_source_block           ups1343kt_1_0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7055307.cif.
;
_cod_database_code               7055307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.075244(10) 0.488568(14) 0.06144(2) 0.02803(9) Uani 1 1 d . . .
O1 O -0.00093(10) 0.56487(12) 0.0691(2) 0.0329(6) Uani 1 1 d . . .
O2 O 0.07761(10) 0.62420(14) 0.0162(2) 0.0373(6) Uani 1 1 d . . .
O3 O 0.01237(12) 0.43361(14) 0.2036(2) 0.0467(7) Uani 1 1 d . . .
O4 O 0.08234(11) 0.37762(13) 0.1178(2) 0.0364(6) Uani 1 1 d . . .
N1 N 0.15466(13) 0.53123(18) 0.1594(3) 0.0389(7) Uani 1 1 d . . .
N2 N 0.18464(15) 0.58355(19) 0.1136(3) 0.0480(9) Uani 1 1 d . . .
H2N H 0.1720(19) 0.616(2) 0.076(3) 0.036(11) Uiso 1 1 d . . .
N3 N 0.37181(13) 0.51259(16) 0.4077(3) 0.0324(6) Uani 1 1 d . . .
N4 N 0.39321(15) 0.4826(2) 0.3202(3) 0.0493(10) Uani 1 1 d . A .
H4N H 0.431(3) 0.465(4) 0.312(6) 0.12(3) Uiso 1 1 d . . .
C1 C 0.02507(14) 0.62203(18) 0.0512(2) 0.0256(7) Uani 1 1 d . . .
C2 C -0.00711(13) 0.68767(17) 0.0715(2) 0.0241(6) Uani 1 1 d . . .
C3 C -0.06584(13) 0.68754(19) 0.1086(3) 0.0301(7) Uani 1 1 d . . .
H3A H -0.0854 0.6460 0.1197 0.036 Uiso 1 1 calc R . .
C4 C -0.0954(2) 0.7500 0.1292(5) 0.0368(12) Uani 1 2 d S . .
H4A H -0.1339 0.7500 0.1559 0.044 Uiso 1 2 calc SR . .
C5 C 0.02074(18) 0.7500 0.0538(3) 0.0216(9) Uani 1 2 d S . .
H5A H 0.0597 0.7500 0.0291 0.026 Uiso 1 2 calc SR . .
C6 C 0.04005(14) 0.37846(19) 0.1814(3) 0.0322(8) Uani 1 1 d . . .
C7 C 0.02169(15) 0.31166(19) 0.2332(3) 0.0312(7) Uani 1 1 d . . .
C8 C -0.01397(18) 0.3117(2) 0.3227(3) 0.0466(10) Uani 1 1 d . . .
H8A H -0.0276 0.3531 0.3506 0.056 Uiso 1 1 calc R . .
C9 C -0.0293(3) 0.2500 0.3704(6) 0.0610(19) Uani 1 2 d S . .
H9A H -0.0498 0.2500 0.4343 0.073 Uiso 1 2 calc SR . .
C10 C 0.03902(18) 0.2500 0.1912(4) 0.0257(9) Uani 1 2 d S . .
H10A H 0.0635 0.2500 0.1319 0.031 Uiso 1 2 calc SR . .
C11 C 0.1780(2) 0.4412(3) 0.2918(5) 0.0790(19) Uani 1 1 d . . .
H11A H 0.1599 0.4066 0.2483 0.119 Uiso 1 1 calc R . .
H11B H 0.1506 0.4552 0.3458 0.119 Uiso 1 1 calc R . .
H11C H 0.2132 0.4228 0.3241 0.119 Uiso 1 1 calc R . .
C12 C 0.19425(18) 0.5019(2) 0.2252(3) 0.0405(9) Uani 1 1 d . . .
C13 C 0.24875(15) 0.5372(2) 0.2210(3) 0.0367(8) Uani 1 1 d . . .
C14 C 0.24112(18) 0.5892(2) 0.1488(4) 0.0555(13) Uani 1 1 d . . .
C15 C 0.2840(3) 0.6440(4) 0.1117(7) 0.104(3) Uani 1 1 d . . .
H15A H 0.2634 0.6765 0.0677 0.157 Uiso 1 1 calc R . .
H15B H 0.3155 0.6229 0.0719 0.157 Uiso 1 1 calc R . .
H15C H 0.3005 0.6674 0.1718 0.157 Uiso 1 1 calc R . .
C16A C 0.2760(4) 0.5555(7) 0.4547(7) 0.0310(12) Uani 0.451(15) 1 d PU A 1
H16A H 0.2567 0.5154 0.4831 0.046 Uiso 0.451(15) 1 calc PR A 1
H16B H 0.2471 0.5839 0.4197 0.046 Uiso 0.451(15) 1 calc PR A 1
H16C H 0.2941 0.5810 0.5111 0.046 Uiso 0.451(15) 1 calc PR A 1
C16B C 0.2830(3) 0.5829(6) 0.4609(6) 0.0310(12) Uani 0.549(15) 1 d P A 2
H16D H 0.2661 0.5556 0.5165 0.046 Uiso 0.549(15) 1 calc PR A 2
H16E H 0.2519 0.6058 0.4228 0.046 Uiso 0.549(15) 1 calc PR A 2
H16F H 0.3094 0.6165 0.4908 0.046 Uiso 0.549(15) 1 calc PR A 2
C17 C 0.31791(14) 0.5360(2) 0.3850(3) 0.0320(8) Uani 1 1 d . . .
C18 C 0.30408(17) 0.5200(2) 0.2794(3) 0.0400(9) Uani 1 1 d . A .
C19 C 0.3534(2) 0.4865(3) 0.2402(4) 0.0634(15) Uani 1 1 d . . .
C20B C 0.3530(9) 0.4301(12) 0.1526(16) 0.060(2) Uani 0.299(13) 1 d P A 1
H20A H 0.3928 0.4139 0.1409 0.089 Uiso 0.299(13) 1 calc PR A 1
H20B H 0.3375 0.4492 0.0882 0.089 Uiso 0.299(13) 1 calc PR A 1
H20C H 0.3284 0.3924 0.1748 0.089 Uiso 0.299(13) 1 calc PR A 1
C20A C 0.3697(4) 0.4670(6) 0.1264(6) 0.060(2) Uani 0.701(13) 1 d PU A 2
H20D H 0.3592 0.5040 0.0797 0.089 Uiso 0.701(13) 1 calc PR A 2
H20E H 0.3485 0.4261 0.1063 0.089 Uiso 0.701(13) 1 calc PR A 2
H20F H 0.4117 0.4586 0.1219 0.089 Uiso 0.701(13) 1 calc PR A 2
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
O1 Cd1 O4 131.19(9) . .
O1 Cd1 N3 115.95(10) . 2_564
O4 Cd1 N3 102.77(10) . 2_564
O1 Cd1 N1 108.96(10) . .
O4 Cd1 N1 96.70(10) . .
N3 Cd1 N1 93.23(12) 2_564 .
O1 Cd1 O3 79.77(9) . .
O4 Cd1 O3 54.25(9) . .
N3 Cd1 O3 153.61(10) 2_564 .
N1 Cd1 O3 101.64(11) . .
O1 Cd1 O1 78.43(9) . 5_565
O4 Cd1 O1 82.19(8) . 5_565
N3 Cd1 O1 77.77(10) 2_564 5_565
N1 Cd1 O1 170.39(10) . 5_565
O3 Cd1 O1 85.52(9) . 5_565
O1 Cd1 C6 105.55(9) . .
O4 Cd1 C6 26.79(10) . .
N3 Cd1 C6 128.00(11) 2_564 .
N1 Cd1 C6 101.84(11) . .
O3 Cd1 C6 27.55(10) . .
O1 Cd1 C6 81.50(9) 5_565 .
C1 O1 Cd1 102.4(2) . .
C1 O1 Cd1 122.4(2) . 5_565
Cd1 O1 Cd1 101.57(9) . 5_565
C6 O3 Cd1 85.7(2) . .
C6 O4 Cd1 97.8(2) . .
C12 N1 N2 104.6(3) . .
C12 N1 Cd1 133.4(3) . .
N2 N1 Cd1 115.1(2) . .
N1 N2 C14 113.0(3) . .
N1 N2 H2N 130(3) . .
C14 N2 H2N 117(3) . .
C17 N3 N4 107.4(3) . .
C17 N3 Cd1 131.7(3) . 2_565
N4 N3 Cd1 120.8(2) . 2_565
N3 N4 C19 110.8(3) . .
N3 N4 H4N 125(5) . .
C19 N4 H4N 123(5) . .
O2 C1 O1 121.4(3) . .
O2 C1 C2 119.2(3) . .
O1 C1 C2 119.5(3) . .
C5 C2 C3 118.9(3) . .
C5 C2 C1 120.1(3) . .
C3 C2 C1 121.0(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C3 C4 C3 119.0(4) . 8_575
C3 C4 H4A 120.5 . .
C3 C4 H4A 120.5 8_575 .
C2 C5 C2 122.4(4) 8_575 .
C2 C5 H5A 118.8 8_575 .
C2 C5 H5A 118.8 . .
O4 C6 O3 121.9(3) . .
O4 C6 C7 118.5(3) . .
O3 C6 C7 119.6(3) . .
O4 C6 Cd1 55.38(19) . .
O3 C6 Cd1 66.8(2) . .
C7 C6 Cd1 171.7(3) . .
C10 C7 C8 118.9(4) . .
C10 C7 C6 120.4(3) . .
C8 C7 C6 120.7(3) . .
C9 C8 C7 119.9(4) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C8 119.8(6) . 8_565
C8 C9 H9A 120.1 . .
C8 C9 H9A 120.1 8_565 .
C7 C10 C7 122.4(4) 8_565 .
C7 C10 H10A 118.8 8_565 .
C7 C10 H10A 118.8 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 110.4(4) . .
N1 C12 C11 121.4(4) . .
C13 C12 C11 128.2(4) . .
C14 C13 C12 105.9(3) . .
C14 C13 C18 126.9(4) . .
C12 C13 C18 127.1(4) . .
N2 C14 C13 106.0(4) . .
N2 C14 C15 123.8(5) . .
C13 C14 C15 130.2(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16A H16A 109.5 . .
C17 C16A H16B 109.5 . .
C17 C16A H16C 109.5 . .
C17 C16B H16D 109.5 . .
C17 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C17 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
N3 C17 C16A 126.6(5) . .
N3 C17 C18 109.4(3) . .
C16A C17 C18 122.0(5) . .
N3 C17 C16B 122.3(4) . .
C16A C17 C16B 21.1(5) . .
C18 C17 C16B 127.6(4) . .
C19 C18 C17 105.5(3) . .
C19 C18 C13 127.0(4) . .
C17 C18 C13 127.4(4) . .
N4 C19 C18 106.8(4) . .
N4 C19 C20A 122.0(4) . .
C18 C19 C20A 130.3(4) . .
N4 C19 C20B 119.8(7) . .
C18 C19 C20B 125.6(8) . .
C20A C19 C20B 32.9(8) . .
C19 C20B H20A 109.5 . .
C19 C20B H20B 109.5 . .
C19 C20B H20C 109.5 . .
C19 C20A H20D 109.5 . .
C19 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.268(2) .
Cd1 O4 2.275(3) .
Cd1 N3 2.280(3) 2_564
Cd1 N1 2.327(3) .
Cd1 O3 2.524(3) .
Cd1 O1 2.568(2) 5_565
Cd1 C6 2.739(4) .
O1 C1 1.275(4) .
O1 Cd1 2.568(2) 5_565
O2 C1 1.263(4) .
O3 C6 1.270(4) .
O4 C6 1.246(4) .
N1 C12 1.345(5) .
N1 N2 1.350(5) .
N2 C14 1.351(5) .
N2 H2N 0.83(4) .
N3 C17 1.326(4) .
N3 N4 1.340(5) .
N3 Cd1 2.280(3) 2_565
N4 C19 1.353(5) .
N4 H4N 0.91(7) .
C1 C2 1.488(5) .
C2 C5 1.381(4) .
C2 C3 1.402(4) .
C3 C4 1.408(4) .
C3 H3A 0.9300 .
C4 C3 1.408(4) 8_575
C4 H4A 0.9300 .
C5 C2 1.381(4) 8_575
C5 H5A 0.9300 .
C6 C7 1.511(5) .
C7 C10 1.367(4) .
C7 C8 1.388(5) .
C8 C9 1.385(5) .
C8 H8A 0.9300 .
C9 C8 1.385(5) 8_565
C9 H9A 0.9300 .
C10 C7 1.367(4) 8_565
C10 H10A 0.9300 .
C11 C12 1.494(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.405(5) .
C13 C14 1.374(6) .
C13 C18 1.485(5) .
C14 C15 1.511(7) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16A C17 1.345(9) .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C16B C17 1.538(9) .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
C17 C18 1.406(5) .
C18 C19 1.380(6) .
C19 C20A 1.532(9) .
C19 C20B 1.558(19) .
C20B H20A 0.9600 .
C20B H20B 0.9600 .
C20B H20C 0.9600 .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C20A H20F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11A O4 0.96 2.47 3.317(6) 147.6 .
N4 H4N O3 0.91(7) 1.95(7) 2.860(4) 177(7) 6_656
N2 H2N O2 0.83(4) 2.26(4) 2.817(4) 125(4) .
C11 H11A O4 0.96 2.47 3.317(6) 147.6 .
N4 H4N O3 0.91(7) 1.95(7) 2.860(4) 177(7) 6_656
N2 H2N O2 0.83(4) 2.26(4) 2.817(4) 125(4) .
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
O4 Cd1 O1 C1 164.03(19) . .
N3 Cd1 O1 C1 -57.2(2) 2_564 .
N1 Cd1 O1 C1 46.3(2) . .
O3 Cd1 O1 C1 145.2(2) . .
O1 Cd1 O1 C1 -127.3(2) 5_565 .
C6 Cd1 O1 C1 155.0(2) . .
O4 Cd1 O1 Cd1 -68.69(14) . 5_565
N3 Cd1 O1 Cd1 70.12(12) 2_564 5_565
N1 Cd1 O1 Cd1 173.62(10) . 5_565
O3 Cd1 O1 Cd1 -87.47(10) . 5_565
O1 Cd1 O1 Cd1 0.0 5_565 5_565
C6 Cd1 O1 Cd1 -77.67(11) . 5_565
O1 Cd1 O3 C6 159.2(2) . .
O4 Cd1 O3 C6 -3.40(19) . .
N3 Cd1 O3 C6 29.7(3) 2_564 .
N1 Cd1 O3 C6 -93.3(2) . .
O1 Cd1 O3 C6 80.2(2) 5_565 .
O1 Cd1 O4 C6 -19.5(3) . .
N3 Cd1 O4 C6 -162.1(2) 2_564 .
N1 Cd1 O4 C6 103.0(2) . .
O3 Cd1 O4 C6 3.5(2) . .
O1 Cd1 O4 C6 -86.6(2) 5_565 .
O1 Cd1 N1 C12 140.1(4) . .
O4 Cd1 N1 C12 2.2(4) . .
N3 Cd1 N1 C12 -101.0(4) 2_564 .
O3 Cd1 N1 C12 57.0(4) . .
O1 Cd1 N1 C12 -80.6(7) 5_565 .
C6 Cd1 N1 C12 28.9(4) . .
O1 Cd1 N1 N2 -74.2(3) . .
O4 Cd1 N1 N2 148.0(3) . .
N3 Cd1 N1 N2 44.7(3) 2_564 .
O3 Cd1 N1 N2 -157.2(3) . .
O1 Cd1 N1 N2 65.2(7) 5_565 .
C6 Cd1 N1 N2 174.6(3) . .
C12 N1 N2 C14 -0.9(5) . .
Cd1 N1 N2 C14 -155.9(3) . .
C17 N3 N4 C19 0.2(5) . .
Cd1 N3 N4 C19 177.0(3) 2_565 .
Cd1 O1 C1 O2 13.0(4) . .
Cd1 O1 C1 O2 -99.5(3) 5_565 .
Cd1 O1 C1 C2 -167.1(2) . .
Cd1 O1 C1 C2 80.3(3) 5_565 .
O2 C1 C2 C5 -1.0(5) . .
O1 C1 C2 C5 179.2(3) . .
O2 C1 C2 C3 178.9(3) . .
O1 C1 C2 C3 -0.9(5) . .
C5 C2 C3 C4 -1.1(6) . .
C1 C2 C3 C4 179.0(4) . .
C2 C3 C4 C3 2.1(8) . 8_575
C3 C2 C5 C2 0.1(6) . 8_575
C1 C2 C5 C2 -180.0(3) . 8_575
Cd1 O4 C6 O3 -6.6(4) . .
Cd1 O4 C6 C7 173.4(3) . .
Cd1 O3 C6 O4 5.9(3) . .
Cd1 O3 C6 C7 -174.1(3) . .
O1 Cd1 C6 O4 164.9(2) . .
N3 Cd1 C6 O4 22.4(3) 2_564 .
N1 Cd1 C6 O4 -81.3(2) . .
O3 Cd1 C6 O4 -173.9(3) . .
O1 Cd1 C6 O4 89.5(2) 5_565 .
O1 Cd1 C6 O3 -21.2(2) . .
O4 Cd1 C6 O3 173.9(3) . .
N3 Cd1 C6 O3 -163.8(2) 2_564 .
N1 Cd1 C6 O3 92.5(2) . .
O1 Cd1 C6 O3 -96.6(2) 5_565 .
O1 Cd1 C6 C7 120.7(16) . .
O4 Cd1 C6 C7 -44.2(15) . .
N3 Cd1 C6 C7 -21.8(16) 2_564 .
N1 Cd1 C6 C7 -125.5(15) . .
O3 Cd1 C6 C7 141.9(16) . .
O1 Cd1 C6 C7 45.3(15) 5_565 .
O4 C6 C7 C10 -17.8(5) . .
O3 C6 C7 C10 162.3(4) . .
Cd1 C6 C7 C10 23.0(17) . .
O4 C6 C7 C8 163.5(4) . .
O3 C6 C7 C8 -16.4(5) . .
Cd1 C6 C7 C8 -155.7(14) . .
C10 C7 C8 C9 2.7(7) . .
C6 C7 C8 C9 -178.6(5) . .
C7 C8 C9 C8 -6.4(10) . 8_565
C8 C7 C10 C7 1.1(7) . 8_565
C6 C7 C10 C7 -177.6(3) . 8_565
N2 N1 C12 C13 0.9(5) . .
Cd1 N1 C12 C13 149.0(3) . .
N2 N1 C12 C11 179.9(5) . .
Cd1 N1 C12 C11 -31.9(7) . .
N1 C12 C13 C14 -0.5(5) . .
C11 C12 C13 C14 -179.5(5) . .
N1 C12 C13 C18 -178.3(4) . .
C11 C12 C13 C18 2.7(8) . .
N1 N2 C14 C13 0.6(6) . .
N1 N2 C14 C15 -179.1(6) . .
C12 C13 C14 N2 0.0(5) . .
C18 C13 C14 N2 177.8(4) . .
C12 C13 C14 C15 179.6(6) . .
C18 C13 C14 C15 -2.6(10) . .
N4 N3 C17 C16A 164.0(8) . .
Cd1 N3 C17 C16A -12.3(9) 2_565 .
N4 N3 C17 C18 0.4(4) . .
Cd1 N3 C17 C18 -175.9(3) 2_565 .
N4 N3 C17 C16B -170.8(6) . .
Cd1 N3 C17 C16B 12.8(7) 2_565 .
N3 C17 C18 C19 -0.9(5) . .
C16A C17 C18 C19 -165.4(8) . .
C16B C17 C18 C19 169.8(6) . .
N3 C17 C18 C13 -179.3(4) . .
C16A C17 C18 C13 16.2(9) . .
C16B C17 C18 C13 -8.7(8) . .
C14 C13 C18 C19 -76.2(7) . .
C12 C13 C18 C19 101.2(6) . .
C14 C13 C18 C17 102.0(6) . .
C12 C13 C18 C17 -80.7(6) . .
N3 N4 C19 C18 -0.7(6) . .
N3 N4 C19 C20A 169.9(7) . .
N3 N4 C19 C20B -151.6(12) . .
C17 C18 C19 N4 0.9(6) . .
C13 C18 C19 N4 179.4(4) . .
C17 C18 C19 C20A -168.6(7) . .
C13 C18 C19 C20A 9.8(11) . .
C17 C18 C19 C20B 149.7(12) . .
C13 C18 C19 C20B -31.9(14) . .
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 0.482 -0.001 -0.002 2296.3 721.6
