#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205960.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_7205960
loop_
_publ_author_name
'Lin, Zu-Jin'
'Liu, Tian-Fu'
'Xu, Bo'
'Han, Li-Wei'
'Huang, Yuan-Biao'
'Cao, Rong'
_publ_section_title
;
 Pore-size tuning in double-pillared metal--organic frameworks
 containing cadmium clusters
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3321
_journal_paper_doi               10.1039/c1ce05099k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C134 H185 Cd4 N19 O51'
_chemical_formula_weight         3327.61
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      83
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.433(5)
_cell_length_b                   17.433(5)
_cell_length_c                   16.137(7)
_cell_measurement_reflns_used    10402
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      2.7817
_cell_volume                     4904(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31740
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1021P)²+5.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                5215
_reflns_number_total             5624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05099k.txt
_cod_data_source_block           4:
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -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 0.094658(18) 0.560489(16) 0.0000 0.03241(14) Uani 1 2 d S . .
C1 C 0.0000 0.0000 0.0000 0.055(3) Uani 1 8 d S . .
C2 C 0.0188(5) 0.0680(4) -0.0577(9) 0.087(4) Uani 0.50 1 d P . .
H2A H 0.0667 0.0599 -0.0858 0.104 Uiso 0.50 1 d PR . .
H2B H -0.0210 0.0747 -0.0982 0.104 Uiso 0.50 1 d PR . .
C3 C 0.0864(3) 0.1854(3) 0.0000 0.066(2) Uani 1 2 d S . .
C4 C 0.0722(3) 0.2639(3) 0.0000 0.0481(13) Uani 1 2 d S . .
H4 H 0.0216 0.2809 0.0000 0.058 Uiso 1 2 calc SR . .
C5 C 0.1304(3) 0.3173(2) 0.0000 0.0393(10) Uani 1 2 d S . .
C6 C 0.2073(2) 0.2895(2) 0.0000 0.0386(10) Uani 1 2 d S . .
H6 H 0.2478 0.3242 0.0000 0.046 Uiso 1 2 calc SR . .
C7 C 0.2226(3) 0.2111(3) 0.0000 0.0473(13) Uani 1 2 d S . .
C8 C 0.1612(3) 0.1581(3) 0.0000 0.075(2) Uani 1 2 d S . .
H8 H 0.1708 0.1057 0.0000 0.090 Uiso 1 2 calc SR . .
C9 C 0.1142(2) 0.4014(2) 0.0000 0.0301(8) Uani 1 2 d S . .
C10 C 0.3032(2) 0.1791(3) 0.0000 0.0418(11) Uani 1 2 d S . .
C11 C 0.1381(4) 0.5170(4) 0.1888(3) 0.0786(9) Uani 1 1 d . . .
H11 H 0.1727 0.4857 0.1608 0.094 Uiso 1 1 calc R . .
C12 C 0.1390(4) 0.5171(4) 0.2757(3) 0.0786(9) Uani 1 1 d . . .
H12 H 0.1735 0.4860 0.3040 0.094 Uiso 1 1 calc R . .
C13 C 0.0884(4) 0.5636(4) 0.3199(4) 0.0786(9) Uani 1 1 d . . .
C14 C 0.0395(4) 0.6071(4) 0.2733(3) 0.0827(17) Uani 1 1 d . . .
H14 H 0.0045 0.6394 0.2993 0.099 Uiso 1 1 calc R . .
C15 C 0.0417(4) 0.6034(3) 0.1879(3) 0.0740(15) Uani 1 1 d . . .
H15 H 0.0071 0.6336 0.1586 0.089 Uiso 1 1 calc R . .
C16 C 0.0884(5) 0.5649(5) 0.4123(4) 0.1072(17) Uani 1 1 d . . .
C17 C 0.0524(5) 0.6195(5) 0.4568(3) 0.1072(17) Uani 1 1 d . . .
H17 H 0.0258 0.6595 0.4277 0.129 Uiso 1 1 d R . .
C18 C 0.1242(5) 0.5067(5) 0.4558(3) 0.1072(17) Uani 1 1 d . . .
H18 H 0.1508 0.4668 0.4267 0.129 Uiso 1 1 d R . .
O1 O 0.04478(18) 0.42476(18) 0.0000 0.0392(8) Uani 1 2 d S . .
O2 O 0.1698(2) 0.44803(18) 0.0000 0.0441(8) Uani 1 2 d S . .
O3 O 0.3592(2) 0.2229(2) 0.0000 0.0709(15) Uani 1 2 d S . .
O4 O 0.3097(2) 0.1074(2) 0.0000 0.0588(12) Uani 1 2 d S . .
O5 O 0.0231(2) 0.1377(2) 0.0000 0.104(3) Uani 1 2 d S . .
N1 N 0.08963(19) 0.56013(18) 0.1444(2) 0.0473(8) 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'
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
O4 Cd1 N1 90.37(8) 6_565 7 ?
O4 Cd1 N1 90.37(8) 6_565 . ?
N1 Cd1 N1 175.68(16) 7 . ?
O4 Cd1 O2 140.61(13) 6_565 . ?
N1 Cd1 O2 91.07(8) 7 . ?
N1 Cd1 O2 91.07(8) . . ?
O4 Cd1 O1 89.59(11) 6_565 5_565 ?
N1 Cd1 O1 87.88(8) 7 5_565 ?
N1 Cd1 O1 87.88(8) . 5_565 ?
O2 Cd1 O1 129.80(11) . 5_565 ?
O4 Cd1 O1 165.44(12) 6_565 . ?
N1 Cd1 O1 89.11(8) 7 . ?
N1 Cd1 O1 89.11(8) . . ?
O2 Cd1 O1 53.94(11) . . ?
O1 Cd1 O1 75.86(12) 5_565 . ?
O4 Cd1 O3 52.33(12) 6_565 6_565 ?
N1 Cd1 O3 91.91(8) 7 6_565 ?
N1 Cd1 O3 91.91(8) . 6_565 ?
O2 Cd1 O3 88.29(11) . 6_565 ?
O1 Cd1 O3 141.91(11) 5_565 6_565 ?
O1 Cd1 O3 142.23(11) . 6_565 ?
C2 C1 C2 180.0(11) 7 3 ?
C2 C1 C2 111.4(5) 7 2 ?
C2 C1 C2 68.6(5) 3 2 ?
C2 C1 C2 74.3(10) 7 . ?
C2 C1 C2 105.7(10) 3 . ?
C2 C1 C2 68.6(5) 2 . ?
C2 C1 C2 111.4(5) 7 4 ?
C2 C1 C2 68.6(5) 3 4 ?
C2 C1 C2 105.7(10) 2 4 ?
C2 C1 C2 68.6(5) . 4 ?
C2 C1 C2 68.6(5) 7 6 ?
C2 C1 C2 111.4(5) 3 6 ?
C2 C1 C2 180.0(11) 2 6 ?
C2 C1 C2 111.4(5) . 6 ?
C2 C1 C2 74.3(10) 4 6 ?
C2 C1 C2 105.7(10) 7 5 ?
C2 C1 C2 74.3(10) 3 5 ?
C2 C1 C2 111.4(5) 2 5 ?
C2 C1 C2 180.0(11) . 5 ?
C2 C1 C2 111.4(5) 4 5 ?
C2 C1 C2 68.6(5) 6 5 ?
C2 C1 C2 68.6(5) 7 8 ?
C2 C1 C2 111.4(5) 3 8 ?
C2 C1 C2 74.3(10) 2 8 ?
C2 C1 C2 111.4(5) . 8 ?
C2 C1 C2 180.0(11) 4 8 ?
C2 C1 C2 105.7(10) 6 8 ?
C2 C1 C2 68.6(5) 5 8 ?
O5 C2 C1 104.6(9) . . ?
O5 C2 H2A 111.2 . . ?
C1 C2 H2A 110.9 . . ?
O5 C2 H2B 110.6 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 109.0 . . ?
O5 C3 C8 123.0(5) . . ?
O5 C3 C4 116.7(5) . . ?
C8 C3 C4 120.3(5) . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C9 121.6(4) . . ?
C6 C5 C9 120.8(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 C10 122.7(4) . . ?
C8 C7 C10 117.5(4) . . ?
C3 C8 C7 119.2(5) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
O2 C9 O1 121.4(4) . . ?
O2 C9 C5 119.1(4) . . ?
O1 C9 C5 119.5(4) . . ?
O3 C10 O4 122.8(4) . . ?
O3 C10 C7 120.4(4) . . ?
O4 C10 C7 116.8(4) . . ?
N1 C11 C12 122.7(5) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 115.8(5) . . ?
C14 C13 C16 122.7(5) . . ?
C12 C13 C16 121.5(5) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N1 C15 C14 124.9(5) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C17 C16 C18 117.2(6) . . ?
C17 C16 C13 123.0(6) . . ?
C18 C16 C13 119.7(6) . . ?
C16 C17 C17 122.2(4) . 7_556 ?
C16 C17 H17 118.5 . . ?
C17 C17 H17 119.3 7_556 . ?
C16 C18 C18 120.5(4) . 7_556 ?
C16 C18 H18 120.1 . . ?
C18 C18 H18 119.3 7_556 . ?
C9 O1 Cd1 167.4(3) . 5_565 ?
C9 O1 Cd1 88.4(2) . . ?
Cd1 O1 Cd1 104.14(12) 5_565 . ?
C9 O2 Cd1 96.2(3) . . ?
C10 O3 Cd1 84.1(3) . 2_655 ?
C10 O4 Cd1 100.8(3) . 2_655 ?
C3 O5 C2 121.0(4) . . ?
C3 O5 C2 121.0(4) . 7 ?
C2 O5 C2 74.8(9) . 7 ?
C15 N1 C11 115.7(4) . . ?
C15 N1 Cd1 123.4(3) . . ?
C11 N1 Cd1 120.8(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 O4 2.274(4) 6_565 ?
Cd1 N1 2.332(4) 7 ?
Cd1 N1 2.332(4) . ?
Cd1 O2 2.358(3) . ?
Cd1 O1 2.444(3) 5_565 ?
Cd1 O1 2.521(3) . ?
Cd1 O3 2.637(4) 6_565 ?
C1 C2 1.542(10) 7 ?
C1 C2 1.542(10) 3 ?
C1 C2 1.542(10) 2 ?
C1 C2 1.542(10) . ?
C1 C2 1.542(10) 4 ?
C1 C2 1.542(10) 6 ?
C1 C2 1.542(10) 5 ?
C1 C2 1.542(10) 8 ?
C2 O5 1.533(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 O5 1.382(7) . ?
C3 C8 1.388(7) . ?
C3 C4 1.391(7) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(6) . ?
C5 C9 1.493(5) . ?
C6 C7 1.392(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(7) . ?
C7 C10 1.512(6) . ?
C8 H8 0.9300 . ?
C9 O2 1.266(5) . ?
C9 O1 1.277(5) . ?
C10 O3 1.239(6) . ?
C10 O4 1.255(6) . ?
C11 N1 1.338(6) . ?
C11 C12 1.403(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 C16 1.490(8) . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 N1 1.326(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(10) . ?
C16 C18 1.384(10) . ?
C17 C17 1.395(11) 7_556 ?
C17 H17 0.9600 . ?
C18 C18 1.426(11) 7_556 ?
C18 H18 0.9600 . ?
O1 Cd1 2.444(3) 5_565 ?
O3 Cd1 2.637(4) 2_655 ?
O4 Cd1 2.274(4) 2_655 ?
O5 C2 1.533(12) 7 ?
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
C2 C1 C2 O5 -9.8(7) 7 . . . ?
C2 C1 C2 O5 170.2(7) 3 . . . ?
C2 C1 C2 O5 111.3(7) 2 . . . ?
C2 C1 C2 O5 -130.9(7) 4 . . . ?
C2 C1 C2 O5 -68.7(7) 6 . . . ?
C2 C1 C2 O5 -56(100) 5 . . . ?
C2 C1 C2 O5 49.1(7) 8 . . . ?
O5 C3 C4 C5 180.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C9 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 180.0 . . . . ?
O5 C3 C8 C7 180.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C10 C7 C8 C3 180.0 . . . . ?
C4 C5 C9 O2 180.0 . . . . ?
C6 C5 C9 O2 0.0 . . . . ?
C4 C5 C9 O1 0.0 . . . . ?
C6 C5 C9 O1 180.0 . . . . ?
C6 C7 C10 O3 0.0 . . . . ?
C8 C7 C10 O3 180.0 . . . . ?
C6 C7 C10 O4 180.0 . . . . ?
C8 C7 C10 O4 0.0 . . . . ?
N1 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C11 C12 C13 C16 -179.8(7) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C16 C13 C14 C15 -179.7(7) . . . . ?
C13 C14 C15 N1 -0.7(11) . . . . ?
C14 C13 C16 C17 -14.2(13) . . . . ?
C12 C13 C16 C17 165.9(8) . . . . ?
C14 C13 C16 C18 163.4(8) . . . . ?
C12 C13 C16 C18 -16.5(13) . . . . ?
C18 C16 C17 C17 1.8(11) . . . 7_556 ?
C13 C16 C17 C17 179.4(5) . . . 7_556 ?
C17 C16 C18 C18 -1.8(11) . . . 7_556 ?
C13 C16 C18 C18 -179.5(5) . . . 7_556 ?
O2 C9 O1 Cd1 180.0 . . . 5_565 ?
C5 C9 O1 Cd1 0.0 . . . 5_565 ?
O2 C9 O1 Cd1 0.0 . . . . ?
C5 C9 O1 Cd1 180.0 . . . . ?
O4 Cd1 O1 C9 180.0 6_565 . . . ?
N1 Cd1 O1 C9 91.97(8) 7 . . . ?
N1 Cd1 O1 C9 -91.97(8) . . . . ?
O2 Cd1 O1 C9 0.0 . . . . ?
O1 Cd1 O1 C9 180.0 5_565 . . . ?
O3 Cd1 O1 C9 0.0 6_565 . . . ?
O4 Cd1 O1 Cd1 0.0 6_565 . . 5_565 ?
N1 Cd1 O1 Cd1 -88.03(8) 7 . . 5_565 ?
N1 Cd1 O1 Cd1 88.03(8) . . . 5_565 ?
O2 Cd1 O1 Cd1 180.0 . . . 5_565 ?
O1 Cd1 O1 Cd1 0.0 5_565 . . 5_565 ?
O3 Cd1 O1 Cd1 180.0 6_565 . . 5_565 ?
O1 C9 O2 Cd1 0.0 . . . . ?
C5 C9 O2 Cd1 180.0 . . . . ?
O4 Cd1 O2 C9 180.0 6_565 . . . ?
N1 Cd1 O2 C9 -88.12(8) 7 . . . ?
N1 Cd1 O2 C9 88.12(8) . . . . ?
O1 Cd1 O2 C9 0.0 5_565 . . . ?
O1 Cd1 O2 C9 0.0 . . . . ?
O3 Cd1 O2 C9 180.0 6_565 . . . ?
O4 C10 O3 Cd1 0.0 . . . 2_655 ?
C7 C10 O3 Cd1 180.0 . . . 2_655 ?
O3 C10 O4 Cd1 0.0 . . . 2_655 ?
C7 C10 O4 Cd1 180.0 . . . 2_655 ?
C8 C3 O5 C2 -45.2(6) . . . . ?
C4 C3 O5 C2 134.8(6) . . . . ?
C8 C3 O5 C2 45.2(6) . . . 7 ?
C4 C3 O5 C2 -134.8(6) . . . 7 ?
C1 C2 O5 C3 127.2(4) . . . . ?
C1 C2 O5 C2 9.8(7) . . . 7 ?
C14 C15 N1 C11 0.6(9) . . . . ?
C14 C15 N1 Cd1 -177.1(5) . . . . ?
C12 C11 N1 C15 -0.1(9) . . . . ?
C12 C11 N1 Cd1 177.7(5) . . . . ?
O4 Cd1 N1 C15 52.5(4) 6_565 . . . ?
N1 Cd1 N1 C15 -47(2) 7 . . . ?
O2 Cd1 N1 C15 -166.9(4) . . . . ?
O1 Cd1 N1 C15 -37.1(4) 5_565 . . . ?
O1 Cd1 N1 C15 -113.0(4) . . . . ?
O3 Cd1 N1 C15 104.8(4) 6_565 . . . ?
O4 Cd1 N1 C11 -125.1(4) 6_565 . . . ?
N1 Cd1 N1 C11 135(2) 7 . . . ?
O2 Cd1 N1 C11 15.6(4) . . . . ?
O1 Cd1 N1 C11 145.4(4) 5_565 . . . ?
O1 Cd1 N1 C11 69.5(4) . . . . ?
O3 Cd1 N1 C11 -72.7(4) 6_565 . . . ?
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 0.407 0.488 -0.019 3133.7 1.7
