#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:19 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226626.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_7226626
loop_
_publ_author_name
'Wang, Kangcai'
'Liu, Tianlin'
'Liu, Yuji'
'Tian, Xin'
'Sun, Jie'
'Zhang, Qinghua'
_publ_section_title
;
 Fluorescent heterometallic MOFs: tunable framework charges and
 application for explosives detection
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8301
_journal_paper_doi               10.1039/C6CE01818A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.5(C192 H96 Cd12 Na12 O96), O, 2(C4 H9 N O)'
_chemical_formula_sum            'C104 H66 Cd6 N2 Na6 O51'
_chemical_formula_weight         2971.93
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.4148(9)
_cell_length_b                   29.5574(15)
_cell_length_c                   16.3155(8)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.425
_cell_volume                     7746.7(7)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19460
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+28.0760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5352
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01818a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7226626--7226630.cif.'
_cod_database_code               7226626
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-N1 \\sim N1-C27
 with sigma of 0.02
 C28-C26 \\sim C26-C27
 with sigma of 0.02
3. Rigid bond restraints
 Cd2, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C27 \\sim O14 \\sim C26 \\sim N1 \\sim C25 \\sim C28: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O13(0.25) O14(0.5) N1(0.5) C26(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5)
6.a Riding coordinates:
 C25(H25A,H25B,H25C)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C20(H20), C12(H12), C19(H19), C14(H14), C8(H8), C21(H21),
 C3(H3), C7(H7), C22(H22), C13(H13)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd2 Cd 0.095611(17) 0.630631(10) 0.13057(2) 0.02088(12) Uani 1 d 1 . U .
Cd1 Cd 0.5000 0.632537(14) 0.2500 0.02229(13) Uani 1 d 2 S T P
O6 O 0.09089(19) 0.59639(10) 0.2496(2) 0.0327(7) Uani 1 d 1 . . .
O8 O 0.0609(2) 0.56956(12) 0.0327(3) 0.0452(9) Uani 1 d 1 . . .
O10 O -0.04112(19) 0.66197(11) 0.0841(2) 0.0359(8) Uani 1 d 1 . . .
O12 O 0.20589(19) 0.67296(11) 0.2215(2) 0.0328(7) Uani 1 d 1 . . .
O2 O 0.36700(18) 0.66394(11) 0.1769(2) 0.0334(7) Uani 1 d 1 . . .
O4 O 0.5561(2) 0.57734(15) 0.3656(3) 0.0589(12) Uani 1 d 1 . . .
O5 O 0.2137(2) 0.57013(13) 0.2782(3) 0.0553(11) Uani 1 d 1 . . .
O7 O 0.1863(2) 0.59499(11) 0.0733(2) 0.0396(8) Uani 1 d 1 . U .
O11 O -0.3799(2) 0.79523(12) -0.2361(3) 0.0437(9) Uani 1 d 1 . . .
O1 O 0.4519(2) 0.69354(15) 0.1334(3) 0.0636(13) Uani 1 d 1 . . .
O9 O 0.0259(2) 0.68179(13) 0.0095(2) 0.0446(9) Uani 1 d 1 . . .
C11 C 0.2096(3) 0.5032(2) 0.3989(4) 0.0532(16) Uani 1 d 1 . . .
H11 H 0.2555 0.5036 0.3895 0.064 Uiso 1 calc 1 R . .
O3 O 0.4272(2) 0.59182(13) 0.3274(3) 0.0496(10) Uani 1 d 1 . . .
C4 C 0.3303(3) 0.75673(18) 0.0169(4) 0.0433(13) Uani 1 d 1 . . .
H4 H 0.3844 0.7614 0.0284 0.052 Uiso 1 calc 1 R . .
C20 C -0.2484(3) 0.73994(17) -0.1047(3) 0.0367(11) Uani 1 d 1 . . .
H20 H -0.2983 0.7392 -0.1033 0.044 Uiso 1 calc 1 R . .
C12 C 0.2040(3) 0.47028(19) 0.4566(4) 0.0470(14) Uani 1 d 1 . . .
H12 H 0.2461 0.4489 0.4856 0.056 Uiso 1 calc 1 R . .
C19 C -0.1828(3) 0.71284(17) -0.0437(3) 0.0376(11) Uani 1 d 1 . . .
H19 H -0.1889 0.6941 -0.0016 0.045 Uiso 1 calc 1 R . .
C24 C -0.3107(3) 0.79872(15) -0.2319(3) 0.0290(10) Uani 1 d 1 . . .
C18 C -0.1083(3) 0.71338(16) -0.0449(3) 0.0330(10) Uani 1 d 1 . . .
C14 C 0.0750(3) 0.50120(17) 0.4281(4) 0.0403(12) Uani 1 d 1 . . .
H14 H 0.0292 0.5006 0.4376 0.048 Uiso 1 calc 1 R . .
C8 C 0.4309(3) 0.52751(19) 0.4571(4) 0.0499(15) Uani 1 d 1 . . .
H8 H 0.3843 0.5461 0.4286 0.060 Uiso 1 calc 1 R . .
C10 C 0.1478(3) 0.53542(16) 0.3554(3) 0.0342(11) Uani 1 d 1 . . .
C15 C 0.1364(3) 0.46928(16) 0.4708(3) 0.0336(11) Uani 1 d 1 . . .
C9 C 0.1524(3) 0.56989(16) 0.2907(3) 0.0338(11) Uani 1 d 1 . . .
C6 C 0.4959(3) 0.53374(18) 0.4387(4) 0.0411(13) Uani 1 d 1 . . .
C21 C -0.1009(3) 0.74086(19) -0.1077(4) 0.0445(13) Uani 1 d 1 . . .
H21 H -0.0511 0.7412 -0.1094 0.053 Uiso 1 calc 1 R . .
C3 C 0.2325(3) 0.71572(18) 0.0451(4) 0.0444(13) Uani 1 d 1 . . .
H3 H 0.2208 0.6927 0.0757 0.053 Uiso 1 calc 1 R . .
C2 C 0.3140(3) 0.72205(17) 0.0626(3) 0.0360(11) Uani 1 d 1 . . .
C7 C 0.5651(3) 0.5059(2) 0.4827(4) 0.0491(15) Uani 1 d 1 . . .
H7 H 0.6094 0.5099 0.4712 0.059 Uiso 1 calc 1 R . .
C23 C -0.2406(3) 0.76793(16) -0.1672(3) 0.0307(10) Uani 1 d 1 . . .
C22 C -0.1657(3) 0.76811(18) -0.1686(4) 0.0413(12) Uani 1 d 1 . . .
H22 H -0.1593 0.7867 -0.2107 0.050 Uiso 1 calc 1 R . .
C1 C 0.3824(3) 0.69154(17) 0.1287(3) 0.0346(11) Uani 1 d 1 . . .
C13 C 0.0803(3) 0.53405(17) 0.3715(4) 0.0398(12) Uani 1 d 1 . . .
H13 H 0.0383 0.5555 0.3437 0.048 Uiso 1 calc 1 R . .
C17 C -0.0367(3) 0.68374(15) 0.0211(3) 0.0312(10) Uani 1 d 1 . . .
C16 C 0.1281(3) 0.56759(16) 0.0305(3) 0.0318(10) Uani 1 d 1 . . .
C5 C 0.4922(3) 0.57014(18) 0.3725(4) 0.0418(13) Uani 1 d 1 . . .
Na1 Na 0.29578(10) 0.61398(6) 0.22518(13) 0.0350(4) Uani 1 d 1 . . .
Na2 Na 0.0000 0.65814(9) 0.2500 0.0365(6) Uani 1 d 2 S T P
O13 O 0.0000 0.6402(5) -0.2500 0.106(6) Uani 0.50 d 2 S T P
O14 O 0.3366(11) 0.5750(5) 0.6265(10) 0.136(4) Uani 0.50 d 1 . U .
N1 N 0.2296(14) 0.5608(5) 0.6456(10) 0.120(4) Uani 0.50 d 1 D U .
C26 C 0.3031(18) 0.5510(6) 0.6616(14) 0.119(4) Uani 0.50 d 1 D U .
C25 C 0.3244(16) 0.5067(6) 0.7052(13) 0.131(4) Uani 0.50 d 1 . U .
H25A H 0.2939 0.4840 0.6589 0.196 Uiso 0.50 d 1 R . .
H25B H 0.3097 0.5055 0.7541 0.196 Uiso 0.50 d 1 R . .
H25C H 0.3830 0.5013 0.7316 0.196 Uiso 0.50 d 1 R . .
C28 C 0.1900(14) 0.5978(6) 0.5977(13) 0.130(4) Uani 0.50 d 1 D U .
H28A H 0.1821 0.6182 0.6384 0.195 Uiso 0.50 calc 1 GR . .
H28B H 0.1368 0.5894 0.5462 0.195 Uiso 0.50 calc 1 GR . .
H28C H 0.2225 0.6124 0.5740 0.195 Uiso 0.50 calc 1 GR . .
C27 C 0.1934(13) 0.5325(7) 0.6836(14) 0.130(4) Uani 0.50 d 1 D U .
H27A H 0.1601 0.5101 0.6381 0.195 Uiso 0.50 calc 1 GR . .
H27B H 0.1588 0.5501 0.7005 0.195 Uiso 0.50 calc 1 GR . .
H27C H 0.2362 0.5179 0.7386 0.195 Uiso 0.50 calc 1 GR . .
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'
Na Na 0.0362 0.0249 '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
O6 Cd2 O8 97.67(13) . .
O6 Cd2 O10 88.24(11) . .
O6 Cd2 O7 116.76(12) . .
O6 Cd2 O9 143.00(12) . .
O6 Cd2 C17 115.59(13) . .
O6 Cd2 C16 108.93(13) . .
O6 Cd2 Na1 92.04(9) . .
O6 Cd2 Na2 48.61(9) . .
O8 Cd2 O10 100.94(12) . .
O8 Cd2 O7 54.40(11) . .
O8 Cd2 O9 94.07(14) . .
O8 Cd2 C17 98.22(14) . .
O8 Cd2 C16 27.23(13) . .
O8 Cd2 Na1 94.41(9) . .
O8 Cd2 Na2 123.99(9) . .
O10 Cd2 O7 145.12(11) . .
O10 Cd2 C17 27.42(12) . .
O10 Cd2 C16 124.75(13) . .
O10 Cd2 Na1 164.47(9) . .
O10 Cd2 Na2 47.21(8) . .
O12 Cd2 O6 94.92(11) . .
O12 Cd2 O8 139.76(12) . .
O12 Cd2 O10 117.55(12) . .
O12 Cd2 O7 85.87(11) . .
O12 Cd2 O9 98.41(13) . .
O12 Cd2 C17 110.34(13) . .
O12 Cd2 C16 112.81(13) . .
O12 Cd2 Na1 46.95(9) . .
O12 Cd2 Na2 92.51(8) . .
O7 Cd2 C17 123.09(13) . .
O7 Cd2 C16 27.18(12) . .
O7 Cd2 Na1 46.31(8) . .
O7 Cd2 Na2 165.14(9) . .
O9 Cd2 O10 55.03(11) . .
O9 Cd2 O7 98.57(12) . .
O9 Cd2 C17 27.61(12) . .
O9 Cd2 C16 97.35(14) . .
O9 Cd2 Na1 121.94(9) . .
O9 Cd2 Na2 96.28(9) . .
C17 Cd2 C16 113.01(14) . .
C17 Cd2 Na1 147.49(10) . .
C17 Cd2 Na2 71.28(10) . .
C16 Cd2 Na1 69.68(10) . .
C16 Cd2 Na2 148.95(11) . .
Na1 Cd2 Na2 124.24(4) . .
O2 Cd1 O2 133.04(16) 2_655 .
O2 Cd1 O1 54.50(11) . .
O2 Cd1 O1 54.50(11) 2_655 2_655
O2 Cd1 O1 89.69(12) 2_655 .
O2 Cd1 O1 89.69(12) . 2_655
O2 Cd1 O3 127.65(11) . 2_655
O2 Cd1 O3 76.43(11) . .
O2 Cd1 O3 127.65(11) 2_655 .
O2 Cd1 O3 76.43(11) 2_655 2_655
O2 Cd1 C1 27.34(12) 2_655 2_655
O2 Cd1 C1 27.34(12) . .
O2 Cd1 C1 112.29(13) . 2_655
O2 Cd1 C1 112.29(13) 2_655 .
O2 Cd1 Na1 153.12(8) . 2_655
O2 Cd1 Na1 39.53(8) . .
O2 Cd1 Na1 153.12(8) 2_655 .
O2 Cd1 Na1 39.53(8) 2_655 2_655
O4 Cd1 O2 85.73(12) 2_655 .
O4 Cd1 O2 129.42(12) 2_655 2_655
O4 Cd1 O2 129.42(12) . .
O4 Cd1 O2 85.73(12) . 2_655
O4 Cd1 O4 90.6(2) 2_655 .
O4 Cd1 O1 175.41(13) . .
O4 Cd1 O1 92.17(18) . 2_655
O4 Cd1 O1 92.17(18) 2_655 .
O4 Cd1 O1 175.41(13) 2_655 2_655
O4 Cd1 O3 86.44(15) 2_655 .
O4 Cd1 O3 86.44(15) . 2_655
O4 Cd1 O3 52.98(12) . .
O4 Cd1 O3 52.98(12) 2_655 2_655
O4 Cd1 C1 88.85(16) 2_655 .
O4 Cd1 C1 156.69(14) 2_655 2_655
O4 Cd1 C1 156.69(14) . .
O4 Cd1 C1 88.85(16) . 2_655
O4 Cd1 Na1 90.54(9) 2_655 2_655
O4 Cd1 Na1 77.15(10) 2_655 .
O4 Cd1 Na1 77.15(10) . 2_655
O4 Cd1 Na1 90.54(9) . .
O1 Cd1 O1 85.3(2) 2_655 .
O1 Cd1 O3 130.84(11) 2_655 2_655
O1 Cd1 O3 92.33(14) . 2_655
O1 Cd1 O3 92.33(14) 2_655 .
O1 Cd1 O3 130.84(11) . .
O1 Cd1 C1 27.15(12) . .
O1 Cd1 C1 27.15(12) 2_655 2_655
O1 Cd1 C1 87.15(16) 2_655 .
O1 Cd1 C1 87.15(16) . 2_655
O1 Cd1 Na1 99.17(9) . 2_655
O1 Cd1 Na1 99.17(9) 2_655 .
O1 Cd1 Na1 93.63(8) 2_655 2_655
O1 Cd1 Na1 93.63(8) . .
O3 Cd1 O3 123.64(18) 2_655 .
O3 Cd1 C1 111.45(14) . 2_655
O3 Cd1 C1 103.74(12) . .
O3 Cd1 C1 111.45(14) 2_655 .
O3 Cd1 C1 103.74(12) 2_655 2_655
O3 Cd1 Na1 129.95(8) 2_655 .
O3 Cd1 Na1 38.26(8) 2_655 2_655
O3 Cd1 Na1 129.95(8) . 2_655
O3 Cd1 Na1 38.26(8) . .
C1 Cd1 C1 100.6(2) 2_655 .
C1 Cd1 Na1 66.64(10) . .
C1 Cd1 Na1 126.16(10) . 2_655
C1 Cd1 Na1 126.16(10) 2_655 .
C1 Cd1 Na1 66.64(10) 2_655 2_655
Na1 Cd1 Na1 162.58(6) . 2_655
Cd2 O6 Na2 88.96(10) . .
C9 O6 Cd2 109.6(3) . .
C9 O6 Na2 152.2(3) . .
C16 O8 Cd2 96.5(3) . .
Cd2 O10 Na2 85.61(10) . .
C17 O10 Cd2 88.8(3) . .
C17 O10 Na2 146.1(3) . .
Cd2 O12 Na1 90.09(11) . .
C24 O12 Cd2 111.3(3) 8_566 .
C24 O12 Na1 146.9(3) 8_566 .
Cd1 O2 Na1 101.39(12) . .
C1 O2 Cd1 94.4(3) . .
C1 O2 Na1 161.7(3) . .
C5 O4 Cd1 97.4(3) . .
C9 O5 Na1 146.0(3) . .
C16 O7 Cd2 86.3(3) . .
C16 O7 Na1 142.7(3) . .
Na1 O7 Cd2 83.82(11) . .
C24 O11 Na2 142.0(3) . 7_465
C1 O1 Cd1 89.0(3) . .
C17 O9 Cd2 93.9(3) . .
C10 C11 C12 120.9(5) . .
C5 O3 Cd1 87.0(3) . .
C5 O3 Na1 165.0(4) . .
Na1 O3 Cd1 97.50(13) . .
C3 C4 C2 120.7(4) 7_565 .
C23 C20 C19 120.8(4) . .
C15 C12 C11 120.1(4) . .
C18 C19 C20 120.4(4) . .
O12 C24 C23 116.3(4) 8_465 .
O11 C24 O12 124.2(4) . 8_465
O11 C24 C23 119.4(4) . .
C19 C18 C17 120.7(4) . .
C21 C18 C19 118.8(4) . .
C21 C18 C17 120.4(4) . .
C15 C14 C13 121.0(4) . .
C7 C8 C6 120.3(5) 5_666 .
C11 C10 C9 120.9(4) . .
C11 C10 C13 118.0(4) . .
C13 C10 C9 121.1(4) . .
C12 C15 C16 120.5(4) . 6_566
C14 C15 C12 119.3(4) . .
C14 C15 C16 120.2(4) . 6_566
O6 C9 C10 116.6(4) . .
O5 C9 O6 124.1(4) . .
O5 C9 C10 119.3(4) . .
C8 C6 C7 118.8(4) . .
C8 C6 C5 120.9(4) . .
C7 C6 C5 120.3(4) . .
C18 C21 C22 121.2(4) . .
C4 C3 C2 120.4(4) 7_565 .
C4 C2 C3 118.9(4) . .
C4 C2 C1 120.5(4) . .
C3 C2 C1 120.6(4) . .
C8 C7 C6 120.9(5) 5_666 .
C20 C23 C24 121.2(4) . .
C20 C23 C22 118.6(4) . .
C22 C23 C24 120.2(4) . .
C21 C22 C23 120.2(4) . .
O2 C1 Cd1 58.3(2) . .
O2 C1 C2 118.3(4) . .
O1 C1 Cd1 63.8(3) . .
O1 C1 O2 122.1(4) . .
O1 C1 C2 119.6(4) . .
C2 C1 Cd1 176.4(3) . .
C14 C13 C10 120.7(4) . .
O10 C17 Cd2 63.8(2) . .
O10 C17 O9 122.3(4) . .
O10 C17 C18 120.0(4) . .
O9 C17 Cd2 58.5(2) . .
O9 C17 C18 117.7(4) . .
C18 C17 Cd2 176.0(3) . .
O8 C16 Cd2 56.3(2) . .
O8 C16 C15 117.5(4) . 6_565
O7 C16 Cd2 66.6(2) . .
O7 C16 O8 122.8(4) . .
O7 C16 C15 119.7(4) . 6_565
C15 C16 Cd2 173.7(3) 6_565 .
O4 C5 C6 118.1(4) . .
O3 C5 O4 122.6(4) . .
O3 C5 C6 119.3(4) . .
Cd2 Na1 Cd1 154.29(6) . .
O12 Na1 Cd2 42.96(7) . .
O12 Na1 Cd1 124.21(9) . .
O12 Na1 O5 81.65(13) . .
O2 Na1 Cd2 115.65(9) . .
O2 Na1 Cd1 39.08(8) . .
O2 Na1 O12 91.53(12) . .
O2 Na1 O5 173.05(15) . .
O2 Na1 O7 97.31(13) . .
O5 Na1 Cd2 59.82(9) . .
O5 Na1 Cd1 145.83(11) . .
O7 Na1 Cd2 49.86(8) . .
O7 Na1 Cd1 117.26(10) . .
O7 Na1 O12 85.52(12) . .
O7 Na1 O5 83.55(14) . .
O3 Na1 Cd2 161.09(12) . .
O3 Na1 Cd1 44.24(9) . .
O3 Na1 O12 135.18(16) . .
O3 Na1 O2 81.83(12) . .
O3 Na1 O5 102.05(14) . .
O3 Na1 O7 139.22(16) . .
Cd2 Na2 Cd2 151.50(9) 2 .
O6 Na2 Cd2 42.44(7) . .
O6 Na2 Cd2 42.44(7) 2 2
O6 Na2 Cd2 112.05(10) . 2
O6 Na2 Cd2 112.05(10) 2 .
O6 Na2 O6 85.14(16) 2 .
O6 Na2 O11 165.11(14) 2 8_566
O6 Na2 O11 80.73(11) 2 7_465
O6 Na2 O11 165.11(14) . 7_465
O6 Na2 O11 80.73(11) . 8_566
O10 Na2 Cd2 134.64(8) 2 .
O10 Na2 Cd2 47.18(7) 2 2
O10 Na2 Cd2 134.64(8) . 2
O10 Na2 Cd2 47.18(7) . .
O10 Na2 O6 101.19(12) . 2
O10 Na2 O6 82.80(11) 2 2
O10 Na2 O6 101.19(12) 2 .
O10 Na2 O6 82.80(11) . .
O10 Na2 O10 174.7(2) 2 .
O10 Na2 O11 81.74(12) 2 7_465
O10 Na2 O11 95.32(12) . 7_465
O10 Na2 O11 81.74(12) . 8_566
O10 Na2 O11 95.32(12) 2 8_566
O11 Na2 Cd2 141.17(9) 8_566 2
O11 Na2 Cd2 59.35(8) 7_465 2
O11 Na2 Cd2 141.17(9) 7_465 .
O11 Na2 Cd2 59.35(8) 8_566 .
O11 Na2 O11 113.70(19) 8_566 7_465
C26 N1 C28 121.7(16) . .
C26 N1 C27 117.6(15) . .
C28 N1 C27 121(2) . .
O14 C26 N1 119.2(18) . .
O14 C26 C25 132(3) . .
N1 C26 C25 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O6 2.229(3) .
Cd2 O8 2.284(3) .
Cd2 O10 2.430(3) .
Cd2 O12 2.224(3) .
Cd2 O7 2.509(3) .
Cd2 O9 2.314(3) .
Cd2 C17 2.708(4) .
Cd2 C16 2.729(4) .
Cd2 Na1 3.2632(17) .
Cd2 Na2 3.3035(7) .
Cd1 O2 2.329(3) .
Cd1 O2 2.329(3) 2_655
Cd1 O4 2.320(4) .
Cd1 O4 2.320(4) 2_655
Cd1 O1 2.451(4) .
Cd1 O1 2.451(4) 2_655
Cd1 O3 2.549(4) 2_655
Cd1 O3 2.549(4) .
Cd1 C1 2.731(5) 2_655
Cd1 C1 2.731(4) .
Cd1 Na1 3.6219(17) .
Cd1 Na1 3.6219(17) 2_655
O6 C9 1.266(5) .
O6 Na2 2.479(4) .
O8 C16 1.257(6) .
O10 C17 1.247(5) .
O10 Na2 2.431(3) .
O12 C24 1.265(5) 8_566
O12 Na1 2.385(4) .
O2 C1 1.258(5) .
O2 Na1 2.352(3) .
O4 C5 1.252(6) .
O5 C9 1.241(6) .
O5 Na1 2.448(4) .
O7 C16 1.249(5) .
O7 Na1 2.374(4) .
O11 C24 1.246(5) .
O11 Na2 2.520(3) 7_465
O1 C1 1.247(6) .
O9 C17 1.258(5) .
C11 C12 1.393(7) .
C11 C10 1.383(7) .
O3 C5 1.235(6) .
O3 Na1 2.262(4) .
C4 C3 1.371(7) 7_565
C4 C2 1.383(7) .
C20 C19 1.384(6) .
C20 C23 1.374(6) .
C12 C15 1.372(7) .
C19 C18 1.381(6) .
C24 O12 1.265(5) 8_465
C24 C23 1.509(6) .
C18 C21 1.366(7) .
C18 C17 1.510(6) .
C14 C15 1.373(6) .
C14 C13 1.375(7) .
C8 C6 1.381(7) .
C8 C7 1.368(7) 5_666
C10 C9 1.499(6) .
C10 C13 1.391(6) .
C15 C16 1.519(6) 6_566
C6 C7 1.387(7) .
C6 C5 1.503(6) .
C21 C22 1.379(6) .
C3 C4 1.371(7) 7_565
C3 C2 1.396(7) .
C2 C1 1.495(6) .
C7 C8 1.368(7) 5_666
C23 C22 1.390(6) .
C16 C15 1.519(6) 6_565
Na2 Cd2 3.3035(7) 2
Na2 O6 2.479(4) 2
Na2 O10 2.431(3) 2
Na2 O11 2.520(4) 7_465
Na2 O11 2.520(4) 8_566
O14 C26 1.25(2) .
N1 C26 1.28(3) .
N1 C28 1.335(18) .
N1 C27 1.390(19) .
C26 C25 1.45(2) .
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 -0.001 0.153 -0.250 529 89 ' '
2 0.501 0.347 0.250 528 89 ' '
3 0.499 0.653 -0.250 529 89 ' '
4 0.001 0.847 0.250 528 89 ' '
5 1.000 0.450 0.250 18 1 ' '
6 0.500 0.950 0.250 18 1 ' '
7 0.500 0.050 0.750 18 1 ' '
8 0.000 0.550 0.750 18 1 ' '
