#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207080.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_7207080
loop_
_publ_author_name
'Qu, Ling-Ling'
'Zhu, You-Long'
'Zhang, Jun'
'Li, Yi-Zhi'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 Structural diversity and properties of coordination polymers built from a
 semi-rigid tetradentenate carboxylic acid
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              824
_journal_paper_doi               10.1039/c1ce05931a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H28 Cd3 O20'
_chemical_formula_weight         1261.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                100.222(8)
_cell_angle_beta                 104.613(7)
_cell_angle_gamma                91.281(8)
_cell_formula_units_Z            1
_cell_length_a                   9.862(6)
_cell_length_b                   10.381(6)
_cell_length_c                   18.348(11)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.00
_cell_volume                     1784.4(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0502
_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)+(0.0500P)²+1.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4198
_reflns_number_total             6806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05931a.txt
_cod_data_source_block           3
_cod_original_cell_volume        1784.3(19)
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7207080
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
C1 C 0.6034(6) 0.3807(5) -0.2638(3) 0.0457(12) Uani 1 1 d .
C2 C 0.5874(6) 0.2474(5) -0.2946(3) 0.0519(14) Uani 1 1 d .
H2 H 0.5634 0.2178 -0.3474 0.062 Uiso 1 1 calc R
C3 C 0.6080(6) 0.1600(6) -0.2450(3) 0.0525(14) Uani 1 1 d .
C4 C 0.6426(6) 0.2014(6) -0.1666(3) 0.0510(13) Uani 1 1 d .
H4 H 0.6543 0.1414 -0.1338 0.061 Uiso 1 1 calc R
C5 C 0.6597(7) 0.3377(6) -0.1376(3) 0.0597(15) Uani 1 1 d .
C6 C 0.6378(6) 0.4290(5) -0.1855(3) 0.0525(14) Uani 1 1 d .
H6 H 0.6458 0.5187 -0.1659 0.063 Uiso 1 1 calc R
C7 C 0.5757(6) 0.4736(5) -0.3161(3) 0.0420(12) Uani 1 1 d .
C8 C 0.5950(6) 0.0144(6) -0.2769(3) 0.0523(14) Uani 1 1 d .
C9 C 0.8343(7) 0.4321(6) -0.0174(3) 0.0610(16) Uani 1 1 d .
H9A H 0.9036 0.3777 -0.0342 0.073 Uiso 1 1 calc R
H9B H 0.8409 0.5144 -0.0349 0.073 Uiso 1 1 calc R
C10 C 0.8731(4) 0.4596(4) 0.06400(15) 0.0536(14) Uani 1 1 d G
C11 C 0.8030(4) 0.5490(4) 0.1045(2) 0.0604(16) Uani 1 1 d G
H11 H 0.7268 0.5884 0.0783 0.073 Uiso 1 1 calc R
C12 C 0.8469(4) 0.5795(4) 0.1841(2) 0.0637(16) Uani 1 1 d G
H12 H 0.8000 0.6393 0.2111 0.076 Uiso 1 1 calc R
C13 C 0.9609(4) 0.5206(4) 0.22323(15) 0.0630(16) Uani 1 1 d G
C14 C 1.0309(4) 0.4312(4) 0.1828(2) 0.0684(18) Uani 1 1 d G
H14 H 1.1072 0.3918 0.2090 0.082 Uiso 1 1 calc R
C15 C 0.9870(4) 0.4007(4) 0.1032(2) 0.0616(16) Uani 1 1 d G
H15 H 1.0339 0.3409 0.0761 0.074 Uiso 1 1 calc R
C16 C 0.9994(7) 0.5639(6) 0.3042(3) 0.0602(16) Uani 1 1 d .
H16A H 1.0565 0.4988 0.3265 0.072 Uiso 1 1 calc R
H16B H 1.0593 0.6442 0.3154 0.072 Uiso 1 1 calc R
C17 C 0.9355(6) 0.6290(5) 0.4199(3) 0.0448(12) Uani 1 1 d .
C18 C 0.8369(6) 0.6550(5) 0.4610(3) 0.0491(13) Uani 1 1 d .
H18 H 0.7420 0.6484 0.4355 0.059 Uiso 1 1 calc R
C19 C 0.8796(6) 0.6920(6) 0.5421(3) 0.0487(13) Uani 1 1 d .
C20 C 1.0236(6) 0.7032(5) 0.5784(3) 0.0459(12) Uani 1 1 d .
H20 H 1.0535 0.7266 0.6316 0.055 Uiso 1 1 calc R
C21 C 1.1235(6) 0.6796(6) 0.5359(3) 0.0479(13) Uani 1 1 d .
C22 C 1.0797(6) 0.6438(6) 0.4558(3) 0.0518(13) Uani 1 1 d .
H22 H 1.1451 0.6300 0.4270 0.062 Uiso 1 1 calc R
C23 C 0.7745(5) 0.7182(5) 0.5883(3) 0.0445(12) Uani 1 1 d .
C24 C 1.2764(6) 0.6969(6) 0.5790(3) 0.0470(12) Uani 1 1 d .
Cd1 Cd 0.5000 0.5000 -0.5000 0.04770(16) Uani 1 2 d S
Cd2 Cd 0.55787(4) 0.76003(4) 0.65782(2) 0.04565(13) Uani 1 1 d .
O1 O 0.5486(4) 0.4367(4) -0.3860(2) 0.0504(9) Uani 1 1 d .
O2 O 0.5950(4) 0.5939(3) -0.2830(2) 0.0514(9) Uani 1 1 d .
O3 O 0.5570(4) -0.0204(3) -0.3481(2) 0.0482(9) Uani 1 1 d .
O4 O 0.6192(4) -0.0679(3) -0.2325(2) 0.0453(8) Uani 1 1 d .
O5 O 0.6974(4) 0.3683(4) -0.0560(2) 0.0569(10) Uani 1 1 d .
O6 O 0.8951(4) 0.5881(4) 0.3431(2) 0.0518(9) Uani 1 1 d .
O7 O 0.6490(3) 0.6869(3) 0.5538(2) 0.0428(8) Uani 1 1 d .
O8 O 0.8106(4) 0.7680(4) 0.6576(2) 0.0502(9) Uani 1 1 d .
O9 O 1.3189(4) 0.7549(3) 0.6460(2) 0.0516(9) Uani 1 1 d .
O10 O 1.3530(4) 0.6496(4) 0.5379(2) 0.0550(10) Uani 1 1 d .
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
C6 C1 C2 122.7(5) . .
C6 C1 C7 118.7(5) . .
C2 C1 C7 118.5(5) . .
C3 C2 C1 118.4(5) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 121.9(5) . .
C2 C3 C8 119.6(5) . .
C4 C3 C8 118.5(5) . .
C3 C4 C5 118.0(5) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C6 C5 C4 122.0(5) . .
C6 C5 O5 125.2(5) . .
C4 C5 O5 112.8(5) . .
C1 C6 C5 117.0(5) . .
C1 C6 H6 121.5 . .
C5 C6 H6 121.5 . .
O1 C7 O2 123.8(5) . .
O1 C7 C1 121.5(5) . .
O2 C7 C1 114.3(4) . .
O3 C8 O4 122.0(5) . .
O3 C8 C3 117.1(5) . .
O4 C8 C3 120.9(5) . .
O3 C8 Cd2 59.2(3) . 1_544
O4 C8 Cd2 62.8(3) . 1_544
C3 C8 Cd2 175.8(4) . 1_544
C10 C9 O5 117.9(5) . .
C10 C9 H9A 107.8 . .
O5 C9 H9A 107.8 . .
C10 C9 H9B 107.8 . .
O5 C9 H9B 107.8 . .
H9A C9 H9B 107.2 . .
C11 C10 C15 120.0 . .
C11 C10 C9 120.9(4) . .
C15 C10 C9 119.1(4) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C16 114.7(4) . .
C14 C13 C16 125.2(4) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O6 C16 C13 119.7(5) . .
O6 C16 H16A 107.4 . .
C13 C16 H16A 107.4 . .
O6 C16 H16B 107.4 . .
C13 C16 H16B 107.4 . .
H16A C16 H16B 106.9 . .
O6 C17 C18 120.5(5) . .
O6 C17 C22 117.9(5) . .
C18 C17 C22 121.6(5) . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.2(5) . .
C20 C19 C23 120.4(5) . .
C18 C19 C23 121.3(5) . .
C19 C20 C21 121.1(5) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C22 C21 C20 119.9(5) . .
C22 C21 C24 122.2(5) . .
C20 C21 C24 117.9(5) . .
C17 C22 C21 118.8(5) . .
C17 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
O8 C23 O7 121.7(5) . .
O8 C23 C19 121.6(5) . .
O7 C23 C19 116.6(5) . .
O8 C23 Cd2 64.7(3) . .
O7 C23 Cd2 57.0(3) . .
C19 C23 Cd2 173.5(4) . .
O9 C24 O10 125.0(5) . .
O9 C24 C21 123.2(5) . .
O10 C24 C21 111.8(5) . .
O1 Cd1 O1 179.999(1) . 2_664
O1 Cd1 O10 91.26(14) . 1_454
O1 Cd1 O10 88.74(14) 2_664 1_454
O1 Cd1 O10 88.74(14) . 2_765
O1 Cd1 O10 91.26(14) 2_664 2_765
O10 Cd1 O10 180.000(1) 1_454 2_765
O1 Cd1 O7 90.08(13) . 1_554
O1 Cd1 O7 89.92(13) 2_664 1_554
O10 Cd1 O7 77.22(14) 1_454 1_554
O10 Cd1 O7 102.78(14) 2_765 1_554
O1 Cd1 O7 89.92(13) . 2_665
O1 Cd1 O7 90.08(13) 2_664 2_665
O10 Cd1 O7 102.78(14) 1_454 2_665
O10 Cd1 O7 77.22(14) 2_765 2_665
O7 Cd1 O7 180.000(1) 1_554 2_665
O2 Cd2 O3 154.23(14) 1_556 1_566
O2 Cd2 O9 95.53(14) 1_556 1_455
O3 Cd2 O9 89.31(13) 1_566 1_455
O2 Cd2 O7 100.22(14) 1_556 .
O3 Cd2 O7 98.59(13) 1_566 .
O9 Cd2 O7 121.86(13) 1_455 .
O2 Cd2 O4 98.22(13) 1_556 1_566
O3 Cd2 O4 56.06(13) 1_566 1_566
O9 Cd2 O4 95.68(13) 1_455 1_566
O7 Cd2 O4 135.78(12) . 1_566
O2 Cd2 O8 88.31(14) 1_556 .
O3 Cd2 O8 88.88(13) 1_566 .
O9 Cd2 O8 174.56(13) 1_455 .
O7 Cd2 O8 53.43(12) . .
O4 Cd2 O8 87.57(12) 1_566 .
O2 Cd2 O10 99.11(14) 1_556 1_455
O3 Cd2 O10 103.76(13) 1_566 1_455
O9 Cd2 O10 52.10(13) 1_455 1_455
O7 Cd2 O10 70.20(13) . 1_455
O4 Cd2 O10 144.60(13) 1_566 1_455
O8 Cd2 O10 123.51(12) . 1_455
O2 Cd2 C8 126.49(16) 1_556 1_566
O3 Cd2 C8 27.78(15) 1_566 1_566
O9 Cd2 C8 92.59(16) 1_455 1_566
O7 Cd2 C8 119.35(15) . 1_566
O4 Cd2 C8 28.28(15) 1_566 1_566
O8 Cd2 C8 88.20(15) . 1_566
O10 Cd2 C8 126.29(16) 1_455 1_566
O2 Cd2 C23 95.18(16) 1_556 .
O3 Cd2 C23 93.75(14) 1_566 .
O9 Cd2 C23 148.43(15) 1_455 .
O7 Cd2 C23 26.68(13) . .
O4 Cd2 C23 112.02(14) 1_566 .
O8 Cd2 C23 26.75(13) . .
O10 Cd2 C23 96.85(15) 1_455 .
C8 Cd2 C23 104.55(16) 1_566 .
C7 O1 Cd1 145.4(3) . .
C7 O2 Cd2 124.7(3) . 1_554
C8 O3 Cd2 93.0(3) . 1_544
C8 O4 Cd2 88.9(3) . 1_544
C5 O5 C9 118.0(5) . .
C17 O6 C16 118.1(5) . .
C23 O7 Cd1 139.5(3) . 1_556
C23 O7 Cd2 96.3(3) . .
Cd1 O7 Cd2 98.28(12) 1_556 .
C23 O8 Cd2 88.5(3) . .
C24 O9 Cd2 99.4(3) . 1_655
C24 O10 Cd1 154.2(4) . 1_656
C24 O10 Cd2 83.3(3) . 1_655
Cd1 O10 Cd2 90.48(13) 1_656 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.386(7) .
C1 C2 1.388(7) .
C1 C7 1.462(6) .
C2 C3 1.378(8) .
C2 H2 0.9300 .
C3 C4 1.378(8) .
C3 C8 1.511(8) .
C4 C5 1.411(8) .
C4 H4 0.9300 .
C5 C6 1.388(8) .
C5 O5 1.423(7) .
C6 H6 0.9300 .
C7 O1 1.229(6) .
C7 O2 1.276(6) .
C8 O3 1.248(7) .
C8 O4 1.268(7) .
C8 Cd2 2.675(6) 1_544
C9 C10 1.420(7) .
C9 O5 1.440(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 C16 1.424(6) .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.396(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O6 1.350(6) .
C17 C18 1.376(7) .
C17 C22 1.400(8) .
C18 C19 1.420(7) .
C18 H18 0.9300 .
C19 C20 1.400(8) .
C19 C23 1.497(7) .
C20 C21 1.404(7) .
C20 H20 0.9300 .
C21 C22 1.401(7) .
C21 C24 1.506(8) .
C22 H22 0.9300 .
C23 O8 1.241(6) .
C23 O7 1.245(6) .
C23 Cd2 2.756(5) .
C24 O9 1.232(6) .
C24 O10 1.246(6) .
Cd1 O1 2.243(4) .
Cd1 O1 2.243(4) 2_664
Cd1 O10 2.285(4) 1_454
Cd1 O10 2.285(4) 2_765
Cd1 O7 2.315(3) 1_554
Cd1 O7 2.315(3) 2_665
Cd2 O2 2.186(4) 1_556
Cd2 O3 2.301(4) 1_566
Cd2 O9 2.310(4) 1_455
Cd2 O7 2.326(3) .
Cd2 O4 2.381(4) 1_566
Cd2 O8 2.493(4) .
Cd2 O10 2.645(4) 1_455
Cd2 C8 2.675(6) 1_566
O2 Cd2 2.186(4) 1_554
O3 Cd2 2.301(4) 1_544
O4 Cd2 2.381(3) 1_544
O7 Cd1 2.315(3) 1_556
O9 Cd2 2.310(4) 1_655
O10 Cd1 2.285(4) 1_656
O10 Cd2 2.645(4) 1_655
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
C6 C1 C2 C3 -0.7(9) . .
C7 C1 C2 C3 -177.4(5) . .
C1 C2 C3 C4 0.5(9) . .
C1 C2 C3 C8 -178.4(5) . .
C2 C3 C4 C5 -1.3(9) . .
C8 C3 C4 C5 177.6(6) . .
C3 C4 C5 C6 2.3(10) . .
C3 C4 C5 O5 -179.1(5) . .
C2 C1 C6 C5 1.6(9) . .
C7 C1 C6 C5 178.3(6) . .
C4 C5 C6 C1 -2.5(10) . .
O5 C5 C6 C1 179.1(6) . .
C6 C1 C7 O1 178.0(5) . .
C2 C1 C7 O1 -5.1(8) . .
C6 C1 C7 O2 4.1(8) . .
C2 C1 C7 O2 -179.0(5) . .
C2 C3 C8 O3 -4.4(8) . .
C4 C3 C8 O3 176.7(5) . .
C2 C3 C8 O4 177.0(6) . .
C4 C3 C8 O4 -1.9(9) . .
C2 C3 C8 Cd2 -32(6) . 1_544
C4 C3 C8 Cd2 149(5) . 1_544
O5 C9 C10 C11 -65.7(6) . .
O5 C9 C10 C15 117.5(5) . .
C15 C10 C11 C12 0.0 . .
C9 C10 C11 C12 -176.8(5) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C16 177.5(5) . .
C12 C13 C14 C15 0.0 . .
C16 C13 C14 C15 -177.2(5) . .
C13 C14 C15 C10 0.0 . .
C11 C10 C15 C14 0.0 . .
C9 C10 C15 C14 176.9(4) . .
C12 C13 C16 O6 39.0(7) . .
C14 C13 C16 O6 -143.7(4) . .
O6 C17 C18 C19 177.0(5) . .
C22 C17 C18 C19 -3.0(8) . .
C17 C18 C19 C20 1.1(8) . .
C17 C18 C19 C23 -178.7(5) . .
C18 C19 C20 C21 0.6(8) . .
C23 C19 C20 C21 -179.7(5) . .
C19 C20 C21 C22 -0.3(9) . .
C19 C20 C21 C24 178.5(5) . .
O6 C17 C22 C21 -176.8(5) . .
C18 C17 C22 C21 3.2(8) . .
C20 C21 C22 C17 -1.6(9) . .
C24 C21 C22 C17 179.6(5) . .
C20 C19 C23 O8 10.4(8) . .
C18 C19 C23 O8 -169.8(5) . .
C20 C19 C23 O7 -169.2(5) . .
C18 C19 C23 O7 10.6(8) . .
C20 C19 C23 Cd2 -180(100) . .
C18 C19 C23 Cd2 0(4) . .
C22 C21 C24 O9 163.6(6) . .
C20 C21 C24 O9 -15.2(8) . .
C22 C21 C24 O10 -14.1(8) . .
C20 C21 C24 O10 167.1(5) . .
O8 C23 Cd2 O2 -75.8(3) . 1_556
O7 C23 Cd2 O2 102.5(3) . 1_556
C19 C23 Cd2 O2 114(3) . 1_556
O8 C23 Cd2 O3 80.0(3) . 1_566
O7 C23 Cd2 O3 -101.7(3) . 1_566
C19 C23 Cd2 O3 -90(3) . 1_566
O8 C23 Cd2 O9 174.8(3) . 1_455
O7 C23 Cd2 O9 -6.9(5) . 1_455
C19 C23 Cd2 O9 5(4) . 1_455
O8 C23 Cd2 O7 -178.3(5) . .
C19 C23 Cd2 O7 12(3) . .
O8 C23 Cd2 O4 25.3(3) . 1_566
O7 C23 Cd2 O4 -156.5(3) . 1_566
C19 C23 Cd2 O4 -145(3) . 1_566
O7 C23 Cd2 O8 178.3(5) . .
C19 C23 Cd2 O8 -170(4) . .
O8 C23 Cd2 O10 -175.6(3) . 1_455
O7 C23 Cd2 O10 2.6(3) . 1_455
C19 C23 Cd2 O10 14(3) . 1_455
O8 C23 Cd2 C8 54.0(3) . 1_566
O7 C23 Cd2 C8 -127.7(3) . 1_566
C19 C23 Cd2 C8 -116(3) . 1_566
O2 C7 O1 Cd1 -5.2(10) . .
C1 C7 O1 Cd1 -178.5(4) . .
O1 Cd1 O1 C7 -149(34) 2_664 .
O10 Cd1 O1 C7 -42.6(7) 1_454 .
O10 Cd1 O1 C7 137.4(7) 2_765 .
O7 Cd1 O1 C7 34.6(7) 1_554 .
O7 Cd1 O1 C7 -145.4(7) 2_665 .
O1 C7 O2 Cd2 8.3(8) . 1_554
C1 C7 O2 Cd2 -178.0(3) . 1_554
O4 C8 O3 Cd2 0.8(6) . 1_544
C3 C8 O3 Cd2 -177.7(4) . 1_544
O3 C8 O4 Cd2 -0.8(6) . 1_544
C3 C8 O4 Cd2 177.7(5) . 1_544
C6 C5 O5 C9 -67.4(8) . .
C4 C5 O5 C9 114.1(6) . .
C10 C9 O5 C5 -178.5(5) . .
C18 C17 O6 C16 179.6(5) . .
C22 C17 O6 C16 -0.4(7) . .
C13 C16 O6 C17 179.9(5) . .
O8 C23 O7 Cd1 -108.8(6) . 1_556
C19 C23 O7 Cd1 70.8(7) . 1_556
Cd2 C23 O7 Cd1 -110.6(5) . 1_556
O8 C23 O7 Cd2 1.8(6) . .
C19 C23 O7 Cd2 -178.6(4) . .
O2 Cd2 O7 C23 -81.1(3) 1_556 .
O3 Cd2 O7 C23 81.2(3) 1_566 .
O9 Cd2 O7 C23 175.7(3) 1_455 .
O4 Cd2 O7 C23 32.1(4) 1_566 .
O8 Cd2 O7 C23 -1.0(3) . .
O10 Cd2 O7 C23 -177.2(3) 1_455 .
C8 Cd2 O7 C23 61.5(4) 1_566 .
O2 Cd2 O7 Cd1 61.00(16) 1_556 1_556
O3 Cd2 O7 Cd1 -136.71(14) 1_566 1_556
O9 Cd2 O7 Cd1 -42.15(19) 1_455 1_556
O4 Cd2 O7 Cd1 174.18(12) 1_566 1_556
O8 Cd2 O7 Cd1 141.1(2) . 1_556
O10 Cd2 O7 Cd1 -35.10(12) 1_455 1_556
C8 Cd2 O7 Cd1 -156.38(17) 1_566 1_556
C23 Cd2 O7 Cd1 142.1(4) . 1_556
O7 C23 O8 Cd2 -1.7(5) . .
C19 C23 O8 Cd2 178.7(5) . .
O2 Cd2 O8 C23 105.0(3) 1_556 .
O3 Cd2 O8 C23 -100.6(3) 1_566 .
O9 Cd2 O8 C23 -30.0(14) 1_455 .
O7 Cd2 O8 C23 1.0(3) . .
O4 Cd2 O8 C23 -156.7(3) 1_566 .
O10 Cd2 O8 C23 5.2(4) 1_455 .
C8 Cd2 O8 C23 -128.4(3) 1_566 .
O10 C24 O9 Cd2 5.2(6) . 1_655
C21 C24 O9 Cd2 -172.2(5) . 1_655
O9 C24 O10 Cd1 72.6(11) . 1_656
C21 C24 O10 Cd1 -109.7(8) . 1_656
O9 C24 O10 Cd2 -4.5(6) . 1_655
C21 C24 O10 Cd2 173.2(4) . 1_655
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 -0.027 -0.001 0.000 806 85 ' '
