#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:37:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022356.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_7022356
loop_
_publ_author_name
'Li, Bao'
'Dai, Xiaomei'
'Meng, Xianggao'
'Zhang, Tianle'
'Liu, Chengmei'
'Yu, Kaichao'
_publ_section_title
;
 Temperature-controlled synthesis and luminescent properties of two novel
 coordination polymers modeled by hexa-carboxylate ligand derived from
 cyclotriphosphazene.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2588
_journal_page_last               2593
_journal_paper_doi               10.1039/c2dt32431h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C42 H24 Cd2 N3 O20 P3'
_chemical_formula_weight         1208.37
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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
;
2012-11-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.3867(4)
_cell_length_b                   17.3867(4)
_cell_length_c                   11.3455(8)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.958
_cell_measurement_theta_min      0.950
_cell_volume                     2970.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation,1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'diamond 3.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       'omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0800
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.2932
_reflns_number_gt                883
_reflns_number_total             1701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32431h.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7022356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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 0.6667 0.3333 0.33660(8) 0.0693(6) Uani 1 3 d SDU . .
O1W O 0.6667 0.3333 0.5352(8) 0.162(7) Uani 1 3 d SDU . .
C1 C 0.5020(13) 0.2301(10) 0.2655(11) 0.076(3) Uani 0.50 1 d PDU A -1
O1 O 0.5221(8) 0.2091(10) 0.3531(11) 0.093(3) Uani 0.50 1 d PDU A -1
O2 O 0.5454(9) 0.2877(9) 0.1998(12) 0.087(3) Uani 0.50 1 d PDU A -1
C5 C 0.2323(4) 0.0524(5) 0.1348(8) 0.073(3) Uani 0.50 1 d PGDU A -1
C6 C 0.2934(6) 0.1210(7) 0.0640(7) 0.082(3) Uani 0.50 1 d PGDU A -1
H6 H 0.2771 0.1293 -0.0110 0.098 Uiso 0.50 1 calc PR A -1
C7 C 0.3789(6) 0.1774(7) 0.1052(9) 0.081(3) Uani 0.50 1 d PGU A -1
H7 H 0.4198 0.2234 0.0578 0.097 Uiso 0.50 1 calc PR A -1
C2 C 0.4033(5) 0.1652(7) 0.2173(8) 0.073(3) Uani 0.50 1 d PGDU A -1
C3 C 0.3421(6) 0.0965(8) 0.2881(7) 0.081(4) Uani 0.50 1 d PGU A -1
H3 H 0.3584 0.0883 0.3631 0.097 Uiso 0.50 1 calc PR A -1
C4 C 0.2566(5) 0.0401(6) 0.2469(8) 0.079(3) Uani 0.50 1 d PGDU A -1
H4 H 0.2157 -0.0058 0.2943 0.095 Uiso 0.50 1 calc PR A -1
O3 O 0.1443(6) -0.0079(6) 0.1007(8) 0.075(2) Uani 0.50 1 d PDU A -1
O1A O 0.5195(8) 0.3149(10) 0.3679(10) 0.103(3) Uani 0.50 1 d PDU . -2
O2A O 0.5424(10) 0.2444(11) 0.2297(14) 0.091(3) Uani 0.50 1 d PDU . -2
C1A C 0.4852(13) 0.2647(11) 0.2745(12) 0.086(3) Uani 0.50 1 d PDU . -2
C2A C 0.3992(5) 0.2361(8) 0.2361(8) 0.074(3) Uani 0.50 1 d PGDU . -2
C3A C 0.3378(6) 0.2450(7) 0.3044(6) 0.070(3) Uani 0.50 1 d PGU . -2
H3A H 0.3537 0.2708 0.3788 0.084 Uiso 0.50 1 calc PR . -2
C4A C 0.2526(5) 0.2154(6) 0.2616(7) 0.068(3) Uani 0.50 1 d PGDU . -2
H4A H 0.2115 0.2214 0.3073 0.081 Uiso 0.50 1 calc PR . -2
C5A C 0.2288(4) 0.1769(6) 0.1505(8) 0.062(3) Uani 0.50 1 d PGDU . -2
C6A C 0.2903(6) 0.1680(7) 0.0822(7) 0.071(3) Uani 0.50 1 d PGDU . -2
H6A H 0.2744 0.1422 0.0078 0.085 Uiso 0.50 1 calc PR . -2
C7A C 0.3755(6) 0.1976(8) 0.1250(8) 0.081(3) Uani 0.50 1 d PGU . -2
H7A H 0.4166 0.1916 0.0792 0.097 Uiso 0.50 1 calc PR . -2
O3A O 0.1404(6) 0.1462(6) 0.1158(8) 0.064(2) Uani 0.50 1 d PDU . -2
P1 P 0.0910(2) 0.0000(2) -0.0045(2) 0.0642(19) Uani 0.475(19) 1 d PU . .
N1 N 0.0910(2) 0.0000(2) -0.0045(2) 0.060(3) Uani 0.525(19) 1 d PU . .
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'
P P 0.1023 0.0942 '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
O1W Cd1 O2A 122.2(4) . 2_655
O1W Cd1 O2A 122.2(4) . .
O2A Cd1 O2A 94.3(5) 2_655 .
O1W Cd1 O2A 122.2(4) . 3_665
O2A Cd1 O2A 94.3(5) 2_655 3_665
O2A Cd1 O2A 94.3(5) . 3_665
O1W Cd1 O1 85.4(3) . 2_655
O2A Cd1 O1 37.6(4) 2_655 2_655
O2A Cd1 O1 124.6(5) . 2_655
O2A Cd1 O1 110.5(5) 3_665 2_655
O1W Cd1 O1 85.4(3) . .
O2A Cd1 O1 110.5(5) 2_655 .
O2A Cd1 O1 37.6(4) . .
O2A Cd1 O1 124.6(5) 3_665 .
O1 Cd1 O1 119.38(8) 2_655 .
O1W Cd1 O1 85.4(3) . 3_665
O2A Cd1 O1 124.6(5) 2_655 3_665
O2A Cd1 O1 110.5(5) . 3_665
O2A Cd1 O1 37.6(4) 3_665 3_665
O1 Cd1 O1 119.38(8) 2_655 3_665
O1 Cd1 O1 119.38(8) . 3_665
O1W Cd1 O2 130.1(3) . 2_655
O2A Cd1 O2 19.4(5) 2_655 2_655
O2A Cd1 O2 75.3(5) . 2_655
O2A Cd1 O2 99.7(5) 3_665 2_655
O1 Cd1 O2 52.8(4) 2_655 2_655
O1 Cd1 O2 92.4(5) . 2_655
O1 Cd1 O2 135.7(5) 3_665 2_655
O1W Cd1 O2 130.1(3) . .
O2A Cd1 O2 99.7(5) 2_655 .
O2A Cd1 O2 19.4(5) . .
O2A Cd1 O2 75.3(5) 3_665 .
O1 Cd1 O2 135.7(5) 2_655 .
O1 Cd1 O2 52.8(4) . .
O1 Cd1 O2 92.4(5) 3_665 .
O2 Cd1 O2 83.0(5) 2_655 .
O1W Cd1 O2 130.1(3) . 3_665
O2A Cd1 O2 75.3(5) 2_655 3_665
O2A Cd1 O2 99.7(5) . 3_665
O2A Cd1 O2 19.4(5) 3_665 3_665
O1 Cd1 O2 92.4(5) 2_655 3_665
O1 Cd1 O2 135.7(5) . 3_665
O1 Cd1 O2 52.8(4) 3_665 3_665
O2 Cd1 O2 83.0(5) 2_655 3_665
O2 Cd1 O2 83.0(5) . 3_665
O1W Cd1 O1A 81.6(3) . 2_655
O2A Cd1 O1A 54.0(5) 2_655 2_655
O2A Cd1 O1A 88.3(5) . 2_655
O2A Cd1 O1A 148.3(5) 3_665 2_655
O1 Cd1 O1A 45.8(6) 2_655 2_655
O1 Cd1 O1A 73.6(6) . 2_655
O1 Cd1 O1A 160.9(6) 3_665 2_655
O2 Cd1 O1A 50.5(4) 2_655 2_655
O2 Cd1 O1A 106.6(5) . 2_655
O2 Cd1 O1A 129.2(4) 3_665 2_655
O1W Cd1 O1A 81.6(3) . 3_665
O2A Cd1 O1A 88.3(5) 2_655 3_665
O2A Cd1 O1A 148.3(5) . 3_665
O2A Cd1 O1A 54.0(5) 3_665 3_665
O1 Cd1 O1A 73.6(6) 2_655 3_665
O1 Cd1 O1A 160.9(6) . 3_665
O1 Cd1 O1A 45.8(6) 3_665 3_665
O2 Cd1 O1A 106.6(5) 2_655 3_665
O2 Cd1 O1A 129.2(4) . 3_665
O2 Cd1 O1A 50.5(4) 3_665 3_665
O1A Cd1 O1A 117.91(14) 2_655 3_665
O1 C1 O2 130(2) . .
O1 C1 C2 116.8(14) . .
O2 C1 C2 112.9(13) . .
O1 C1 Cd1 63.9(12) . .
O2 C1 Cd1 66.2(12) . .
C2 C1 Cd1 177.2(9) . .
C1 O1 Cd1 89.7(12) . .
C1 O2 Cd1 87.4(12) . .
C6 C5 C4 120.0 . .
C6 C5 O3 124.0(7) . .
C4 C5 O3 116.0(7) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 120.0 . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C2 C3 120.0 . .
C7 C2 C1 120.3(8) . .
C3 C2 C1 119.7(7) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C5 O3 P1 128.1(7) . .
C1A O1A Cd1 93.9(10) . .
C1A O2A Cd1 101.6(11) . .
O2A C1A O1A 109.7(17) . .
O2A C1A C2A 127.4(14) . .
O1A C1A C2A 122.8(13) . .
C1A C2A C3A 122.3(8) . .
C1A C2A C7A 117.7(8) . .
C3A C2A C7A 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A H3A 120.0 . .
C2A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A H4A 120.0 . .
C5A C4A H4A 120.0 . .
C6A C5A C4A 120.0 . .
C6A C5A O3A 123.8(7) . .
C4A C5A O3A 116.1(7) . .
C5A C6A C7A 120.0 . .
C5A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C6A C7A C2A 120.0 . .
C6A C7A H7A 120.0 . .
C2A C7A H7A 120.0 . .
C5A O3A P1 128.3(7) . 9
C5A O3A N1 128.3(7) . 9
P1 O3A N1 0.0(5) 9 9
O3 P1 O3A 104.6(6) . 8
O3 P1 N1 101.8(4) . 8
O3A P1 N1 113.0(4) 8 8
O3 P1 P1 101.8(4) . 8
O3A P1 P1 113.0(4) 8 8
N1 P1 P1 0.0(5) 8 8
O3 P1 P1 109.7(4) . 9
O3A P1 P1 107.1(4) 8 9
N1 P1 P1 119.60(4) 8 9
P1 P1 P1 119.60(4) 8 9
O3 P1 N1 109.7(4) . 9
O3A P1 N1 107.1(4) 8 9
N1 P1 N1 119.60(4) 8 9
P1 P1 N1 119.60(4) 8 9
P1 P1 N1 0.0(3) 9 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.253(9) .
Cd1 O2A 2.278(16) 2_655
Cd1 O2A 2.278(16) .
Cd1 O2A 2.278(16) 3_665
Cd1 O1 2.364(13) 2_655
Cd1 O1 2.364(13) .
Cd1 O1 2.364(13) 3_665
Cd1 O2 2.410(15) 2_655
Cd1 O2 2.410(15) .
Cd1 O2 2.410(15) 3_665
Cd1 O1A 2.440(13) 2_655
Cd1 O1A 2.440(13) 3_665
C1 O1 1.171(11) .
C1 O2 1.171(11) .
C1 C2 1.61(2) .
C5 C6 1.3900 .
C5 C4 1.3900 .
C5 O3 1.409(9) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C2 1.3900 .
C7 H7 0.9300 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 H4 0.9300 .
O3 P1 1.559(9) .
O1A C1A 1.312(15) .
O2A C1A 1.312(15) .
C1A C2A 1.39(2) .
C2A C3A 1.3900 .
C2A C7A 1.3900 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A H4A 0.9300 .
C5A C6A 1.3900 .
C5A O3A 1.409(9) .
C6A C7A 1.3900 .
C6A H6A 0.9300 .
C7A H7A 0.9300 .
O3A P1 1.560(9) 9
O3A N1 1.560(9) 9
P1 O3A 1.560(9) 8
P1 N1 1.585(3) 8
P1 P1 1.585(3) 8
P1 P1 1.585(3) 9
P1 N1 1.585(3) 9
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
O1W Cd1 C1 O1 -33.4(10) . .
O2A Cd1 C1 O1 100.4(11) 2_655 .
O2A Cd1 C1 O1 128(2) . .
O2A Cd1 C1 O1 -161.9(10) 3_665 .
O1 Cd1 C1 O1 67.5(10) 2_655 .
O1 Cd1 C1 O1 -123.8(11) 3_665 .
O2 Cd1 C1 O1 98.6(11) 2_655 .
O2 Cd1 C1 O1 175.8(17) . .
O2 Cd1 C1 O1 -179.4(10) 3_665 .
O1A Cd1 C1 O1 48.1(10) 2_655 .
O1A Cd1 C1 O1 -138.7(12) 3_665 .
O1W Cd1 C1 O2 150.8(10) . .
O2A Cd1 C1 O2 -75.4(9) 2_655 .
O2A Cd1 C1 O2 -47.6(17) . .
O2A Cd1 C1 O2 22.3(12) 3_665 .
O1 Cd1 C1 O2 -108.3(11) 2_655 .
O1 Cd1 C1 O2 -175.8(17) . .
O1 Cd1 C1 O2 60.4(11) 3_665 .
O2 Cd1 C1 O2 -77.3(13) 2_655 .
O2 Cd1 C1 O2 4.8(12) 3_665 .
O1A Cd1 C1 O2 -127.7(10) 2_655 .
O1A Cd1 C1 O2 45.5(15) 3_665 .
O1W Cd1 C1 C2 -138(16) . .
O2A Cd1 C1 C2 -5(16) 2_655 .
O2A Cd1 C1 C2 23(15) . .
O2A Cd1 C1 C2 93(16) 3_665 .
O1 Cd1 C1 C2 -37(16) 2_655 .
O1 Cd1 C1 C2 -105(16) . .
O1 Cd1 C1 C2 131(15) 3_665 .
O2 Cd1 C1 C2 -6(16) 2_655 .
O2 Cd1 C1 C2 71(15) . .
O2 Cd1 C1 C2 76(15) 3_665 .
O1A Cd1 C1 C2 -57(16) 2_655 .
O1A Cd1 C1 C2 116(16) 3_665 .
O2 C1 O1 Cd1 5(2) . .
C2 C1 O1 Cd1 177.0(10) . .
O1W Cd1 O1 C1 148.3(10) . .
O2A Cd1 O1 C1 -89.0(11) 2_655 .
O2A Cd1 O1 C1 -19.7(10) . .
O2A Cd1 O1 C1 21.9(12) 3_665 .
O1 Cd1 O1 C1 -129.5(10) 2_655 .
O1 Cd1 O1 C1 66.2(13) 3_665 .
O2 Cd1 O1 C1 -81.7(10) 2_655 .
O2 Cd1 O1 C1 -2.3(9) . .
O2 Cd1 O1 C1 0.8(13) 3_665 .
O1A Cd1 O1 C1 -129.1(10) 2_655 .
O1A Cd1 O1 C1 101.0(15) 3_665 .
O1 C1 O2 Cd1 -4.9(19) . .
C2 C1 O2 Cd1 -177.1(10) . .
O1W Cd1 O2 C1 -37.3(12) . .
O2A Cd1 O2 C1 110.8(10) 2_655 .
O2A Cd1 O2 C1 35.6(14) . .
O2A Cd1 O2 C1 -157.3(12) 3_665 .
O1 Cd1 O2 C1 98.3(11) 2_655 .
O1 Cd1 O2 C1 2.3(9) . .
O1 Cd1 O2 C1 -123.4(10) 3_665 .
O2 Cd1 O2 C1 100.8(13) 2_655 .
O2 Cd1 O2 C1 -175.4(11) 3_665 .
O1A Cd1 O2 C1 55.7(11) 2_655 .
O1A Cd1 O2 C1 -153.4(10) 3_665 .
C4 C5 C6 C7 0.0 . .
O3 C5 C6 C7 180.0 . .
C5 C6 C7 C2 0.0 . .
C6 C7 C2 C3 0.0 . .
C6 C7 C2 C1 180.0(9) . .
O1 C1 C2 C7 -169.7(12) . .
O2 C1 C2 C7 3.6(16) . .
Cd1 C1 C2 C7 -66(16) . .
O1 C1 C2 C3 10.3(17) . .
O2 C1 C2 C3 -176.4(12) . .
Cd1 C1 C2 C3 114(15) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0(9) . .
C2 C3 C4 C5 0.0 . .
C6 C5 C4 C3 0.0 . .
O3 C5 C4 C3 180.0 . .
C6 C5 O3 P1 -14.9(7) . .
C4 C5 O3 P1 165.1(7) . .
O1W Cd1 O1A C1A -146.0(10) . .
O2A Cd1 O1A C1A -4.2(17) 2_655 .
O2A Cd1 O1A C1A -5.4(9) . .
O2A Cd1 O1A C1A 91.2(9) 3_665 .
O1 Cd1 O1A C1A -98.1(15) 2_655 .
O1 Cd1 O1A C1A -54.2(9) . .
O1 Cd1 O1A C1A 126.3(10) 3_665 .
O2 Cd1 O1A C1A -10.0(12) 2_655 .
O2 Cd1 O1A C1A 18.9(9) . .
O2 Cd1 O1A C1A 84.6(10) 3_665 .
O1A Cd1 O1A C1A -70.1(12) 2_655 .
O1A Cd1 O1A C1A 138.2(9) 3_665 .
O1W Cd1 O2A C1A 53.4(12) . .
O2A Cd1 O2A C1A -173.9(10) 2_655 .
O2A Cd1 O2A C1A -79.3(14) 3_665 .
O1 Cd1 O2A C1A 162.1(9) 2_655 .
O1 Cd1 O2A C1A 67.5(12) . .
O1 Cd1 O2A C1A -44.4(12) 3_665 .
O2 Cd1 O2A C1A -178.2(12) 2_655 .
O2 Cd1 O2A C1A -66.8(18) . .
O2 Cd1 O2A C1A -98.1(12) 3_665 .
O1A Cd1 O2A C1A 132.4(11) 2_655 .
O1A Cd1 O2A C1A -80.2(14) 3_665 .
Cd1 O2A C1A O1A -8.8(15) . .
Cd1 O2A C1A C2A 174.0(12) . .
Cd1 O1A C1A O2A 8.1(14) . .
Cd1 O1A C1A C2A -174.6(12) . .
O2A C1A C2A C3A 165.2(14) . .
O1A C1A C2A C3A -11.7(18) . .
O2A C1A C2A C7A -15(2) . .
O1A C1A C2A C7A 168.2(12) . .
C1A C2A C3A C4A 179.9(11) . .
C7A C2A C3A C4A 0.0 . .
C2A C3A C4A C5A 0.0 . .
C3A C4A C5A C6A 0.0 . .
C3A C4A C5A O3A 178.0(9) . .
C4A C5A C6A C7A 0.0 . .
O3A C5A C6A C7A -177.8(10) . .
C5A C6A C7A C2A 0.0 . .
C1A C2A C7A C6A -179.9(11) . .
C3A C2A C7A C6A 0.0 . .
C6A C5A O3A P1 5.6(13) . 9
C4A C5A O3A P1 -172.3(7) . 9
C6A C5A O3A N1 5.6(13) . 9
C4A C5A O3A N1 -172.3(7) . 9
C5 O3 P1 O3A 59.7(7) . 8
C5 O3 P1 N1 177.5(5) . 8
C5 O3 P1 P1 177.5(5) . 8
C5 O3 P1 P1 -54.9(7) . 9
C5 O3 P1 N1 -54.9(7) . 9
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 0.000 0.500 -0.022 235.6 0.2
2 0.500 1.000 -0.028 235.6 -0.4
3 0.500 0.500 -0.021 235.9 -0.2
