#------------------------------------------------------------------------------
#$Date: 2017-05-24 04:39:39 +0300 (Wed, 24 May 2017) $
#$Revision: 196919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228291.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_7228291
loop_
_publ_author_name
'Ding, Tao'
'Wang, Xiao-Xian'
'Zhang, Meng'
'Ou, Si-Meng'
'Hu, Tian-Ju'
_publ_section_title
;
 Four new coordination polymers based on a pyridinetetracarboxylate
 ligand: Syntheses, structures and high CO2/CH4 separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00535K
_journal_year                    2017
_chemical_formula_sum            'C11 H7 Cd0.75 O5'
_chemical_formula_weight         303.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.775(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.298(6)
_cell_length_b                   9.913(2)
_cell_length_c                   10.478(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2799.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16158
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1228P)²+1.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                3239
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00535k2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2798.8(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7228291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_group
C1 C 0.38021(17) 1.0000 0.4787(4) 0.0440(10) Uani 1 2 d S .
C2 C 0.34765(16) 1.0000 0.5693(4) 0.0413(9) Uani 1 2 d S .
C3 C 0.29596(17) 1.0000 0.5117(5) 0.0504(12) Uani 1 2 d S .
H3 H 0.2819 1.0000 0.4190 0.060 Uiso 1 2 calc SR .
C4 C 0.26558(17) 1.0000 0.5958(5) 0.0500(12) Uani 1 2 d S .
C5 C 0.28711(19) 1.0000 0.7330(5) 0.0573(14) Uani 1 2 d S .
H5 H 0.2668 1.0000 0.7880 0.069 Uiso 1 2 calc SR .
C6 C 0.33831(19) 1.0000 0.7913(4) 0.0492(11) Uani 1 2 d S .
C7 C 0.36856(16) 1.0000 0.7071(4) 0.0435(10) Uani 1 2 d S .
H7 H 0.4029 1.0000 0.7442 0.052 Uiso 1 2 calc SR .
C8 C 0.3605(2) 1.0000 0.9400(5) 0.0552(13) Uani 1 2 d S .
C9 C 0.21017(18) 1.0000 0.5355(5) 0.0536(11) Uani 1 2 d SU .
C10 C 0.1867(3) 0.9065(11) 0.4401(8) 0.0626(18) Uani 0.497(7) 1 d PU 1
H10 H 0.2053 0.8452 0.4085 0.075 Uiso 0.497(7) 1 calc PR 1
C11 C 0.1354(3) 0.9036(10) 0.3913(8) 0.0633(18) Uani 0.497(7) 1 d PU 1
H11 H 0.1295 0.8383 0.3294 0.076 Uiso 0.497(7) 1 d PR 1
C12 C 0.10791(19) 1.0000 0.4346(5) 0.0568(12) Uani 1 2 d SU .
C13 C 0.05297(16) 1.0000 0.3822(4) 0.0474(11) Uani 1 2 d S .
C14 C 0.02713(12) 0.8795(4) 0.3575(3) 0.0461(7) Uani 1 1 d . .
H14 H 0.0443 0.7983 0.3767 0.055 Uiso 1 1 calc R .
C15 C -0.02457(11) 0.8786(3) 0.3040(3) 0.0403(6) Uani 1 1 d . .
C16 C -0.04993(15) 1.0000 0.2765(4) 0.0380(8) Uani 1 2 d S .
H16 H -0.0843 1.0000 0.2392 0.046 Uiso 1 2 calc SR .
C17 C -0.05265(13) 0.7475(3) 0.2745(3) 0.0471(7) Uani 1 1 d . .
C10' C 0.1834(3) 0.9121(10) 0.5836(7) 0.0570(16) Uani 0.503(7) 1 d PU 2
H10' H 0.1990 0.8515 0.6512 0.068 Uiso 0.503(7) 1 calc PR 2
C11' C 0.1333(3) 0.9144(11) 0.5308(8) 0.0631(18) Uani 0.503(7) 1 d PU 2
H11' H 0.1152 0.8524 0.5634 0.076 Uiso 0.503(7) 1 calc PR 2
Cd1 Cd 0.5000 1.0000 0.5000 0.03294(16) Uani 1 4 d S .
Cd2 Cd 0.400417(10) 1.0000 0.20740(3) 0.03850(15) Uani 1 2 d S .
O1 O 0.42646(13) 1.0000 0.5359(4) 0.0794(15) Uani 1 2 d S .
O2 O 0.35903(13) 1.0000 0.3555(3) 0.0543(9) Uani 1 2 d S .
O3 O 0.33181(14) 1.0000 1.0119(3) 0.0665(11) Uani 1 2 d S .
O4 O 0.40647(15) 1.0000 0.9898(4) 0.0712(12) Uani 1 2 d S .
O9 O -0.02953(12) 0.6387(3) 0.3183(3) 0.0668(8) Uani 1 1 d . .
O10 O -0.09699(10) 0.7464(3) 0.2058(3) 0.0637(8) Uani 1 1 d . .
O11 O 0.906(2) 0.896(5) 0.853(5) 0.90(4) Uiso 1 1 d . .
H11B H 0.9160 0.9687 0.8255 1.344 Uiso 1 1 d R .
H11C H 0.9192 0.8908 0.9379 1.344 Uiso 1 1 d 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
O2 C1 O1 126.4(4) . .
O2 C1 C2 117.3(4) . .
O1 C1 C2 116.3(4) . .
C7 C2 C3 120.5(4) . .
C7 C2 C1 120.5(4) . .
C3 C2 C1 119.0(4) . .
C2 C3 C4 119.2(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.5(4) . .
C5 C4 C9 120.7(4) . .
C3 C4 C9 119.7(4) . .
C4 C5 C6 121.8(4) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C7 118.5(4) . .
C5 C6 C8 120.5(4) . .
C7 C6 C8 120.9(4) . .
C2 C7 C6 120.5(4) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O4 C8 O3 121.9(5) . .
O4 C8 C6 119.3(5) . .
O3 C8 C6 118.8(5) . .
O4 C8 Cd2 60.6(3) . 1_556
O3 C8 Cd2 61.3(3) . 1_556
C6 C8 Cd2 179.9(4) . 1_556
C10' C9 C10' 80.5(8) 6_575 .
C10' C9 C10 120.3(6) 6_575 .
C10' C9 C10 68.6(5) . .
C10' C9 C10 68.6(5) 6_575 6_575
C10' C9 C10 120.3(6) . 6_575
C10 C9 C10 84.7(9) . 6_575
C10' C9 C4 118.4(4) 6_575 .
C10' C9 C4 118.4(4) . .
C10 C9 C4 121.1(5) . .
C10 C9 C4 121.1(5) 6_575 .
C9 C10 C11 120.1(8) . .
C9 C10 C10 47.7(4) . 6_575
C11 C10 C10 91.2(6) . 6_575
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C10 H10 130.8 6_575 .
C10 C11 C12 119.5(8) . .
C10 C11 C11 88.8(6) . 6_575
C12 C11 C11 46.7(4) . 6_575
C10 C11 H11 103.1 . .
C12 C11 H11 137.0 . .
C11 C11 H11 136.3 6_575 .
C11' C12 C11' 78.2(9) 6_575 .
C11' C12 C11 65.7(5) 6_575 6_575
C11' C12 C11 116.9(6) . 6_575
C11' C12 C11 116.9(6) 6_575 .
C11' C12 C11 65.7(5) . .
C11 C12 C11 86.6(8) 6_575 .
C11' C12 C13 122.5(5) 6_575 .
C11' C12 C13 122.5(5) . .
C11 C12 C13 120.4(4) 6_575 .
C11 C12 C13 120.4(4) . .
C14 C13 C14 119.4(4) . 6_575
C14 C13 C12 120.3(2) . .
C14 C13 C12 120.3(2) 6_575 .
C13 C14 C15 120.6(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 119.4(3) . .
C16 C15 C17 120.0(3) . .
C14 C15 C17 120.7(3) . .
C15 C16 C15 120.5(4) 6_575 .
C15 C16 H16 119.7 6_575 .
C15 C16 H16 119.7 . .
O10 C17 O9 121.3(4) . .
O10 C17 C15 120.2(3) . .
O9 C17 C15 118.5(3) . .
C9 C10' C11' 118.2(7) . .
C9 C10' C10' 49.8(4) . 6_575
C11' C10' C10' 89.0(6) . 6_575
C9 C10' H10' 120.9 . .
C11' C10' H10' 120.9 . .
C10' C10' H10' 130.2 6_575 .
C12 C11' C10' 124.7(8) . .
C12 C11' C11' 50.9(4) . 6_575
C10' C11' C11' 91.0(6) . 6_575
C12 C11' H11' 117.7 . .
C10' C11' H11' 117.7 . .
C11' C11' H11' 131.4 6_575 .
O1 Cd1 O1 180.0 5_676 .
O1 Cd1 O9 88.98(12) 5_676 8_565
O1 Cd1 O9 91.03(12) . 8_565
O1 Cd1 O9 91.02(12) 5_676 4_556
O1 Cd1 O9 88.97(12) . 4_556
O9 Cd1 O9 180.0 8_565 4_556
O1 Cd1 O9 91.02(12) 5_676 7_566
O1 Cd1 O9 88.97(12) . 7_566
O9 Cd1 O9 106.17(17) 8_565 7_566
O9 Cd1 O9 73.83(17) 4_556 7_566
O1 Cd1 O9 88.98(12) 5_676 3
O1 Cd1 O9 91.03(12) . 3
O9 Cd1 O9 73.83(17) 8_565 3
O9 Cd1 O9 106.17(17) 4_556 3
O9 Cd1 O9 180.0 7_566 3
O1 Cd1 Cd2 113.54(11) 5_676 .
O1 Cd1 Cd2 66.46(11) . .
O9 Cd1 Cd2 43.48(8) 8_565 .
O9 Cd1 Cd2 136.52(8) 4_556 .
O9 Cd1 Cd2 136.52(8) 7_566 .
O9 Cd1 Cd2 43.48(8) 3 .
O1 Cd1 Cd2 66.46(11) 5_676 5_676
O1 Cd1 Cd2 113.54(11) . 5_676
O9 Cd1 Cd2 136.52(8) 8_565 5_676
O9 Cd1 Cd2 43.48(8) 4_556 5_676
O9 Cd1 Cd2 43.48(8) 7_566 5_676
O9 Cd1 Cd2 136.52(8) 3 5_676
Cd2 Cd1 Cd2 180.0 . 5_676
O2 Cd2 O4 153.71(14) . 1_554
O2 Cd2 O3 97.92(13) . 1_554
O4 Cd2 O3 55.78(14) 1_554 1_554
O2 Cd2 O9 101.32(11) . 3
O4 Cd2 O9 100.16(11) 1_554 3
O3 Cd2 O9 139.57(8) 1_554 3
O2 Cd2 O9 101.32(11) . 8_565
O4 Cd2 O9 100.16(11) 1_554 8_565
O3 Cd2 O9 139.57(8) 1_554 8_565
O9 Cd2 O9 69.89(13) 3 8_565
O2 Cd2 O10 91.63(7) . 8_565
O4 Cd2 O10 88.96(7) 1_554 8_565
O3 Cd2 O10 90.72(6) 1_554 8_565
O9 Cd2 O10 123.62(9) 3 8_565
O9 Cd2 O10 53.76(9) 8_565 8_565
O2 Cd2 O10 91.63(7) . 3
O4 Cd2 O10 88.96(7) 1_554 3
O3 Cd2 O10 90.72(6) 1_554 3
O9 Cd2 O10 53.76(9) 3 3
O9 Cd2 O10 123.62(9) 8_565 3
O10 Cd2 O10 176.23(14) 8_565 3
O2 Cd2 C8 126.03(15) . 1_554
O4 Cd2 C8 27.68(15) 1_554 1_554
O3 Cd2 C8 28.10(15) 1_554 1_554
O9 Cd2 C8 121.88(11) 3 1_554
O9 Cd2 C8 121.88(11) 8_565 1_554
O10 Cd2 C8 89.81(7) 8_565 1_554
O10 Cd2 C8 89.81(7) 3 1_554
O2 Cd2 Cd1 80.88(9) . .
O4 Cd2 Cd1 125.41(10) 1_554 .
O3 Cd2 Cd1 178.80(9) 1_554 .
O9 Cd2 Cd1 41.00(6) 3 .
O9 Cd2 Cd1 41.00(6) 8_565 .
O10 Cd2 Cd1 89.32(6) 8_565 .
O10 Cd2 Cd1 89.32(6) 3 .
C8 Cd2 Cd1 153.09(12) 1_554 .
C1 O1 Cd1 143.8(3) . .
C1 O2 Cd2 122.4(3) . .
C8 O3 Cd2 90.6(3) . 1_556
C8 O4 Cd2 91.7(3) . 1_556
C17 O9 Cd1 145.7(3) . 3_445
C17 O9 Cd2 93.0(2) . 3_445
Cd1 O9 Cd2 95.52(10) 3_445 3_445
C17 O10 Cd2 91.8(2) . 3_445
H11B O11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.246(5) .
C1 O1 1.262(6) .
C1 C2 1.512(6) .
C2 C7 1.383(6) .
C2 C3 1.402(6) .
C3 C4 1.407(6) .
C3 H3 0.9300 .
C4 C5 1.379(7) .
C4 C9 1.501(7) .
C5 C6 1.390(7) .
C5 H5 0.9300 .
C6 C7 1.404(6) .
C6 C8 1.492(6) .
C7 H7 0.9300 .
C8 O4 1.246(7) .
C8 O3 1.263(7) .
C8 Cd2 2.682(5) 1_556
C9 C10' 1.349(9) 6_575
C9 C10' 1.349(9) .
C9 C10 1.375(10) .
C9 C10 1.375(10) 6_575
C10 C11 1.384(10) .
C10 C10 1.85(2) 6_575
C10 H10 0.9300 .
C11 C12 1.394(10) .
C11 C11 1.91(2) 6_575
C11 H11 0.8953 .
C12 C11' 1.345(10) 6_575
C12 C11' 1.345(9) .
C12 C11 1.393(10) 6_575
C12 C13 1.482(6) .
C13 C14 1.383(4) .
C13 C14 1.383(4) 6_575
C14 C15 1.398(4) .
C14 H14 0.9300 .
C15 C16 1.385(4) .
C15 C17 1.506(5) .
C16 C15 1.385(4) 6_575
C16 H16 0.9300 .
C17 O10 1.241(4) .
C17 O9 1.272(4) .
C10' C11' 1.357(10) .
C10' C10' 1.743(19) 6_575
C10' H10' 0.9300 .
C11' C11' 1.70(2) 6_575
C11' H11' 0.9300 .
Cd1 O1 2.225(4) 5_676
Cd1 O1 2.225(4) .
Cd1 O9 2.290(3) 8_565
Cd1 O9 2.290(3) 4_556
Cd1 O9 2.290(3) 7_566
Cd1 O9 2.290(3) 3
Cd1 Cd2 3.4735(6) .
Cd1 Cd2 3.4736(6) 5_676
Cd2 O2 2.211(3) .
Cd2 O4 2.338(4) 1_554
Cd2 O3 2.353(4) 1_554
Cd2 O9 2.401(3) 3
Cd2 O9 2.401(3) 8_565
Cd2 O10 2.443(3) 8_565
Cd2 O10 2.443(3) 3
Cd2 C8 2.682(5) 1_554
O3 Cd2 2.353(4) 1_556
O4 Cd2 2.338(4) 1_556
O9 Cd1 2.290(3) 3_445
O9 Cd2 2.401(3) 3_445
O10 Cd2 2.443(3) 3_445
O11 H11B 0.8499 .
O11 H11C 0.8500 .
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
O2 C1 C2 C7 180.0 . .
O1 C1 C2 C7 0.000(1) . .
O2 C1 C2 C3 0.0 . .
O1 C1 C2 C3 180.0 . .
C7 C2 C3 C4 0.000(1) . .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.000(1) . .
C2 C3 C4 C9 180.0 . .
C3 C4 C5 C6 0.000(1) . .
C9 C4 C5 C6 180.000(1) . .
C4 C5 C6 C7 0.000(2) . .
C4 C5 C6 C8 180.000(1) . .
C3 C2 C7 C6 0.000(1) . .
C1 C2 C7 C6 180.000(1) . .
C5 C6 C7 C2 0.000(1) . .
C8 C6 C7 C2 180.000(1) . .
C5 C6 C8 O4 180.000(1) . .
C7 C6 C8 O4 0.000(2) . .
C5 C6 C8 O3 0.000(2) . .
C7 C6 C8 O3 180.000(1) . .
C5 C6 C8 Cd2 180(100) . 1_556
C7 C6 C8 Cd2 0(100) . 1_556
C5 C4 C9 C10' 47.3(5) . 6_575
C3 C4 C9 C10' -132.7(5) . 6_575
C5 C4 C9 C10' -47.3(5) . .
C3 C4 C9 C10' 132.7(5) . .
C5 C4 C9 C10 -128.1(5) . .
C3 C4 C9 C10 51.9(5) . .
C5 C4 C9 C10 128.1(5) . 6_575
C3 C4 C9 C10 -51.9(5) . 6_575
C10' C9 C10 C11 1.1(12) 6_575 .
C10' C9 C10 C11 65.3(9) . .
C10 C9 C10 C11 -60.3(11) 6_575 .
C4 C9 C10 C11 176.4(7) . .
C10' C9 C10 C10 61.4(6) 6_575 6_575
C10' C9 C10 C10 125.6(5) . 6_575
C4 C9 C10 C10 -123.3(7) . 6_575
C9 C10 C11 C12 3.0(13) . .
C10 C10 C11 C12 -36.9(8) 6_575 .
C9 C10 C11 C11 39.9(8) . 6_575
C10 C10 C11 C11 0.0 6_575 6_575
C10 C11 C12 C11' -4.9(12) . 6_575
C11 C11 C12 C11' -60.4(6) 6_575 6_575
C10 C11 C12 C11' -66.2(9) . .
C11 C11 C12 C11' -121.7(6) 6_575 .
C10 C11 C12 C11 55.5(11) . 6_575
C10 C11 C12 C13 179.1(7) . .
C11 C11 C12 C13 123.6(7) 6_575 .
C11' C12 C13 C14 -138.4(6) 6_575 .
C11' C12 C13 C14 -41.6(8) . .
C11 C12 C13 C14 142.7(6) 6_575 .
C11 C12 C13 C14 37.3(7) . .
C11' C12 C13 C14 41.6(8) 6_575 6_575
C11' C12 C13 C14 138.4(6) . 6_575
C11 C12 C13 C14 -37.3(7) 6_575 6_575
C11 C12 C13 C14 -142.7(6) . 6_575
C14 C13 C14 C15 2.1(6) 6_575 .
C12 C13 C14 C15 -177.9(4) . .
C13 C14 C15 C16 -0.4(5) . .
C13 C14 C15 C17 178.7(3) . .
C14 C15 C16 C15 -1.3(6) . 6_575
C17 C15 C16 C15 179.6(2) . 6_575
C16 C15 C17 O10 12.0(5) . .
C14 C15 C17 O10 -167.2(3) . .
C16 C15 C17 O9 -169.9(3) . .
C14 C15 C17 O9 10.9(5) . .
C10' C9 C10' C11' 61.4(9) 6_575 .
C10 C9 C10' C11' -66.7(8) . .
C10 C9 C10' C11' 3.2(11) 6_575 .
C4 C9 C10' C11' 178.6(7) . .
C10 C9 C10' C10' -128.0(5) . 6_575
C10 C9 C10' C10' -58.2(6) 6_575 6_575
C4 C9 C10' C10' 117.2(6) . 6_575
C11' C12 C11' C10' -57.6(10) 6_575 .
C11 C12 C11' C10' -2.9(12) 6_575 .
C11 C12 C11' C10' 69.4(9) . .
C13 C12 C11' C10' -178.8(7) . .
C11 C12 C11' C11' 54.7(5) 6_575 6_575
C11 C12 C11' C11' 127.0(5) . 6_575
C13 C12 C11' C11' -121.2(6) . 6_575
C9 C10' C11' C12 -1.1(13) . .
C10' C10' C11' C12 40.9(8) 6_575 .
C9 C10' C11' C11' -42.1(7) . 6_575
C10' C10' C11' C11' 0.000(1) 6_575 6_575
O1 Cd1 Cd2 O2 180.0 5_676 .
O1 Cd1 Cd2 O2 0.0 . .
O9 Cd1 Cd2 O2 119.19(13) 8_565 .
O9 Cd1 Cd2 O2 -60.81(13) 4_556 .
O9 Cd1 Cd2 O2 60.81(13) 7_566 .
O9 Cd1 Cd2 O2 -119.19(13) 3 .
Cd2 Cd1 Cd2 O2 -177.9(14) 5_676 .
O1 Cd1 Cd2 O4 0.0 5_676 1_554
O1 Cd1 Cd2 O4 180.0 . 1_554
O9 Cd1 Cd2 O4 -60.81(13) 8_565 1_554
O9 Cd1 Cd2 O4 119.19(13) 4_556 1_554
O9 Cd1 Cd2 O4 -119.19(13) 7_566 1_554
O9 Cd1 Cd2 O4 60.81(13) 3 1_554
Cd2 Cd1 Cd2 O4 2.1(14) 5_676 1_554
O1 Cd1 Cd2 O3 179.999(2) 5_676 1_554
O1 Cd1 Cd2 O3 -0.001(2) . 1_554
O9 Cd1 Cd2 O3 119.19(13) 8_565 1_554
O9 Cd1 Cd2 O3 -60.81(13) 4_556 1_554
O9 Cd1 Cd2 O3 60.80(13) 7_566 1_554
O9 Cd1 Cd2 O3 -119.20(13) 3 1_554
Cd2 Cd1 Cd2 O3 -177.9(14) 5_676 1_554
O1 Cd1 Cd2 O9 -60.81(13) 5_676 3
O1 Cd1 Cd2 O9 119.19(13) . 3
O9 Cd1 Cd2 O9 -121.6(3) 8_565 3
O9 Cd1 Cd2 O9 58.4(3) 4_556 3
O9 Cd1 Cd2 O9 180.0 7_566 3
Cd2 Cd1 Cd2 O9 -58.7(14) 5_676 3
O1 Cd1 Cd2 O9 60.81(13) 5_676 8_565
O1 Cd1 Cd2 O9 -119.19(13) . 8_565
O9 Cd1 Cd2 O9 180.000(1) 4_556 8_565
O9 Cd1 Cd2 O9 -58.4(3) 7_566 8_565
O9 Cd1 Cd2 O9 121.6(3) 3 8_565
Cd2 Cd1 Cd2 O9 62.9(14) 5_676 8_565
O1 Cd1 Cd2 O10 88.24(7) 5_676 8_565
O1 Cd1 Cd2 O10 -91.76(7) . 8_565
O9 Cd1 Cd2 O10 27.43(15) 8_565 8_565
O9 Cd1 Cd2 O10 -152.57(15) 4_556 8_565
O9 Cd1 Cd2 O10 -30.95(14) 7_566 8_565
O9 Cd1 Cd2 O10 149.05(14) 3 8_565
Cd2 Cd1 Cd2 O10 90.4(14) 5_676 8_565
O1 Cd1 Cd2 O10 -88.24(7) 5_676 3
O1 Cd1 Cd2 O10 91.76(7) . 3
O9 Cd1 Cd2 O10 -149.04(14) 8_565 3
O9 Cd1 Cd2 O10 30.95(14) 4_556 3
O9 Cd1 Cd2 O10 152.57(15) 7_566 3
O9 Cd1 Cd2 O10 -27.43(15) 3 3
Cd2 Cd1 Cd2 O10 -86.1(14) 5_676 3
O1 Cd1 Cd2 C8 0.0 5_676 1_554
O1 Cd1 Cd2 C8 180.0 . 1_554
O9 Cd1 Cd2 C8 -60.81(13) 8_565 1_554
O9 Cd1 Cd2 C8 119.19(13) 4_556 1_554
O9 Cd1 Cd2 C8 -119.19(13) 7_566 1_554
O9 Cd1 Cd2 C8 60.81(13) 3 1_554
Cd2 Cd1 Cd2 C8 2.1(14) 5_676 1_554
O2 C1 O1 Cd1 0.000(1) . .
C2 C1 O1 Cd1 180.0 . .
O1 Cd1 O1 C1 180(7) 5_676 .
O9 Cd1 O1 C1 -36.92(9) 8_565 .
O9 Cd1 O1 C1 143.08(9) 4_556 .
O9 Cd1 O1 C1 -143.08(9) 7_566 .
O9 Cd1 O1 C1 36.92(9) 3 .
Cd2 Cd1 O1 C1 0.0 . .
Cd2 Cd1 O1 C1 180.0 5_676 .
O1 C1 O2 Cd2 0.0 . .
C2 C1 O2 Cd2 180.0 . .
O4 Cd2 O2 C1 180.0 1_554 .
O3 Cd2 O2 C1 180.0 1_554 .
O9 Cd2 O2 C1 -35.74(6) 3 .
O9 Cd2 O2 C1 35.74(6) 8_565 .
O10 Cd2 O2 C1 89.05(6) 8_565 .
O10 Cd2 O2 C1 -89.05(6) 3 .
C8 Cd2 O2 C1 180.0 1_554 .
Cd1 Cd2 O2 C1 0.0 . .
O4 C8 O3 Cd2 0.000(2) . 1_556
C6 C8 O3 Cd2 180.000(1) . 1_556
O3 C8 O4 Cd2 0.000(2) . 1_556
C6 C8 O4 Cd2 180.000(1) . 1_556
O10 C17 O9 Cd1 -101.4(5) . 3_445
C15 C17 O9 Cd1 80.5(5) . 3_445
O10 C17 O9 Cd2 3.0(4) . 3_445
C15 C17 O9 Cd2 -175.1(3) . 3_445
O9 C17 O10 Cd2 -2.9(4) . 3_445
C15 C17 O10 Cd2 175.1(3) . 3_445
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 9 6 ' '
2 0.250 -0.020 1.000 263 138 ' '
3 0.500 0.000 1.000 88 26 ' '
4 0.750 -0.021 1.000 263 138 ' '
5 0.000 0.500 0.000 88 25 ' '
6 0.500 0.500 0.000 8 6 ' '
