#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/50/7055005.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_7055005
loop_
_publ_author_name
'Hu, Xiao-Li'
'Qin, Chao'
'Wang, Xin-Long'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Cluster-based metal--organic frameworks as sensitive and selective
 luminescent probes for sensing nitro explosives
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7858
_journal_paper_doi               10.1039/C5NJ01237F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C63 H73 Cd2.5 N9 Na O19'
_chemical_formula_weight         1564.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-10 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.777(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.450(5)
_cell_length_b                   11.928(5)
_cell_length_c                   25.835(5)
_cell_measurement_reflns_used    39241
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.580
_cell_volume                     7002(4)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1824
_diffrn_reflns_av_unetI/netI     0.2106
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00243(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     789
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2240
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1405P)²+20.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.3129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5104
_reflns_number_total             12312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj01237f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055005.cif.'
_cod_original_formula_sum        'C63 H73 Cd2.50 N9 Na O19'
_cod_database_code               7055005
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.818
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.23410(10) 0.2500 0.0456(3) Uani 1 2 d S T P . .
Cd2 Cd 0.47750(3) 0.17535(7) 0.09091(3) 0.0449(2) Uani 1 1 d . U . . .
Cd3 Cd 0.07013(3) -0.25272(7) -0.48905(3) 0.0471(2) Uani 1 1 d . U . . .
Na1 Na -0.02061(17) 0.5125(4) -0.07304(17) 0.0564(13) Uani 1 1 d . . . . .
C1 C 0.3981(4) 0.0174(9) 0.0285(4) 0.049(3) Uani 1 1 d . U . . .
C2 C 0.3518(4) -0.0646(9) -0.0118(4) 0.046(3) Uani 1 1 d . U . . .
C3 C 0.3535(5) -0.0989(9) -0.0632(4) 0.056(3) Uani 1 1 d . U . . .
H3 H 0.3827 -0.0723 -0.0724 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3110(5) -0.1729(11) -0.0997(4) 0.063(3) Uani 1 1 d . U . . .
H4 H 0.3130 -0.2001 -0.1325 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2665(5) -0.2061(11) -0.0878(4) 0.061(3) Uani 1 1 d . U . . .
C6 C 0.2664(4) -0.1751(10) -0.0371(4) 0.053(3) Uani 1 1 d . U . . .
H6 H 0.2377 -0.2037 -0.0277 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3074(4) -0.1032(9) 0.0000(4) 0.056(3) Uani 1 1 d . U . . .
H7 H 0.3055 -0.0799 0.0335 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1999(4) -0.2745(9) -0.1881(4) 0.050(3) Uani 1 1 d . U . . .
C9 C 0.1781(5) -0.3693(11) -0.2211(4) 0.074(4) Uani 1 1 d . U . . .
H9 H 0.1818 -0.4376 -0.2024 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1517(5) -0.3669(10) -0.2787(4) 0.063(3) Uani 1 1 d . U . . .
H10 H 0.1356 -0.4323 -0.2995 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1479(4) -0.2670(10) -0.3085(4) 0.053(3) Uani 1 1 d . U . . .
C12 C 0.1700(5) -0.1729(10) -0.2746(4) 0.059(3) Uani 1 1 d . U . . .
H12 H 0.1678 -0.1044 -0.2927 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1950(5) -0.1762(10) -0.2158(4) 0.059(3) Uani 1 1 d . U . . .
H13 H 0.2087 -0.1105 -0.1946 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1195(4) -0.2629(9) -0.3725(4) 0.043(2) Uani 1 1 d . U . . .
C15 C 0.1200(4) -0.5982(9) -0.0326(4) 0.045(3) Uani 1 1 d . U . . .
C16 C 0.1474(4) -0.5157(9) -0.0581(4) 0.050(3) Uani 1 1 d . U . . .
C17 C 0.1106(5) -0.4460(11) -0.1026(5) 0.078(3) Uani 1 1 d . U . . .
H17 H 0.0700 -0.4540 -0.1186 0.093 Uiso 1 1 calc R U . . .
C18 C 0.1346(5) -0.3663(11) -0.1225(5) 0.073(3) Uani 1 1 d . U . . .
H18 H 0.1102 -0.3142 -0.1494 0.088 Uiso 1 1 calc R U . . .
C19 C 0.1956(5) -0.3606(10) -0.1033(4) 0.059(3) Uani 1 1 d . U . . .
C20 C 0.2315(5) -0.4349(11) -0.0608(4) 0.064(3) Uani 1 1 d . U . . .
H20 H 0.2720 -0.4335 -0.0480 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2072(5) -0.5111(10) -0.0373(4) 0.057(3) Uani 1 1 d . U . . .
H21 H 0.2313 -0.5588 -0.0076 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4451(4) 0.3811(9) 0.1346(4) 0.052(3) Uani 1 1 d . U . . .
C23 C 0.4086(4) 0.4752(9) 0.1391(4) 0.047(3) Uani 1 1 d . U . . .
C24 C 0.4182(4) 0.5236(10) 0.1899(4) 0.056(3) Uani 1 1 d . U . . .
H24 H 0.4484 0.4964 0.2241 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3850(4) 0.6109(10) 0.1925(4) 0.058(3) Uani 1 1 d . U . . .
H25 H 0.3940 0.6443 0.2280 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3377(4) 0.6508(9) 0.1426(4) 0.050(3) Uani 1 1 d . U . . .
C27 C 0.3281(4) 0.6044(9) 0.0916(4) 0.051(3) Uani 1 1 d . U . . .
H27 H 0.2984 0.6335 0.0576 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3609(4) 0.5148(10) 0.0880(4) 0.056(3) Uani 1 1 d . U . . .
H28 H 0.3516 0.4812 0.0524 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3336(4) 0.8313(9) 0.1860(4) 0.047(3) Uani 1 1 d . U . . .
C30 C 0.3822(4) 0.8753(9) 0.1846(4) 0.051(3) Uani 1 1 d . U . . .
H30 H 0.3928 0.8492 0.1567 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4161(4) 0.9561(8) 0.2224(4) 0.044(2) Uani 1 1 d . U . . .
H31 H 0.4479 0.9871 0.2188 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4024(4) 0.9912(9) 0.2660(4) 0.045(3) Uani 1 1 d . U . . .
C33 C 0.3520(4) 0.9494(10) 0.2656(5) 0.060(3) Uani 1 1 d . U . . .
H33 H 0.3401 0.9763 0.2924 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3184(4) 0.8684(10) 0.2264(4) 0.054(3) Uani 1 1 d . U . . .
H34 H 0.2853 0.8396 0.2281 0.065 Uiso 1 1 calc R U . . .
C35 C 0.2404(4) 0.7350(9) 0.1185(4) 0.049(3) Uani 1 1 d . U . . .
C36 C 0.2079(4) 0.8362(9) 0.1008(5) 0.059(3) Uani 1 1 d . U . . .
H36 H 0.2264 0.9057 0.1093 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1487(4) 0.8270(10) 0.0711(4) 0.056(3) Uani 1 1 d . U . . .
H37 H 0.1266 0.8925 0.0589 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1196(4) 0.7276(9) 0.0581(4) 0.046(3) Uani 1 1 d . U . . .
C39 C 0.1520(4) 0.6313(9) 0.0730(4) 0.052(3) Uani 1 1 d . U . . .
H39 H 0.1328 0.5627 0.0620 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2133(4) 0.6330(9) 0.1041(5) 0.061(4) Uani 1 1 d . U . . .
H40 H 0.2349 0.5669 0.1147 0.073 Uiso 1 1 calc R U . . .
C41 C 0.0526(4) 0.7176(10) 0.0271(4) 0.053(3) Uani 1 1 d . U . . .
C42 C 0.4437(4) 1.0655(8) 0.3116(4) 0.042(3) Uani 1 1 d . U . . .
N1 N 0.2218(4) -0.2810(8) -0.1251(3) 0.073(3) Uani 1 1 d . U . . .
N2 N 0.3044(3) 0.7406(8) 0.1461(4) 0.060(3) Uani 1 1 d . . . . .
O1 O 0.4895(3) 1.1044(6) 0.3103(2) 0.046(2) Uani 1 1 d . U . . .
O2 O 0.4326(3) 1.0902(7) 0.3539(3) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.4381(3) 0.0492(7) 0.0156(3) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.3945(3) 0.0563(8) 0.0718(3) 0.076(3) Uani 1 1 d . U . . .
O5 O 0.4274(3) 0.3278(6) 0.0886(3) 0.062(2) Uani 1 1 d . U . . .
O6 O 0.4926(3) 0.3581(6) 0.1803(3) 0.059(2) Uani 1 1 d . U . . .
O7 O 0.0231(3) 0.8097(7) 0.0216(3) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.0286(3) 0.6250(7) 0.0095(3) 0.054(2) Uani 1 1 d . U . . .
O9 O 0.1525(3) -0.6643(7) 0.0051(3) 0.069(3) Uani 1 1 d . . . . .
O10 O 0.0653(3) -0.6004(7) -0.0523(3) 0.062(2) Uani 1 1 d . . . . .
O11 O 0.1205(3) -0.1737(6) -0.3980(3) 0.060(2) Uani 1 1 d . U . . .
O12 O 0.0940(3) -0.3489(7) -0.4006(3) 0.064(2) Uani 1 1 d . U . . .
C43A C 0.2812(6) 0.3160(8) 0.1471(7) 0.076(4) Uani 0.5 1 d D U P A 1
H43A H 0.2391 0.3137 0.1256 0.113 Uiso 0.5 1 calc R U P A 1
H43B H 0.2922 0.3230 0.1877 0.113 Uiso 0.5 1 calc R U P A 1
H43C H 0.2960 0.3791 0.1346 0.113 Uiso 0.5 1 calc R U P A 1
C43B C 0.2819(5) 0.2785(12) 0.1681(4) 0.079(4) Uani 0.5 1 d D U P A 2
H43D H 0.2401 0.2853 0.1455 0.118 Uiso 0.5 1 calc R U P A 2
H43E H 0.2905 0.2402 0.2037 0.118 Uiso 0.5 1 calc R U P A 2
H43F H 0.2993 0.3518 0.1766 0.118 Uiso 0.5 1 calc R U P A 2
C44 C 0.2657(5) 0.1605(9) 0.0889(4) 0.084(3) Uani 1 1 d D U . . .
H44A H 0.2263 0.1859 0.0779 0.126 Uiso 1 1 calc R U . . .
H44B H 0.2754 0.1735 0.0575 0.126 Uiso 1 1 calc R U . . .
H44C H 0.2684 0.0818 0.0974 0.126 Uiso 1 1 calc R U . . .
C45 C 0.3622(3) 0.2013(9) 0.1624(4) 0.065(2) Uani 1 1 d D U . . .
H45 H 0.3759 0.1491 0.1446 0.078 Uiso 1 1 calc R U . . .
N3 N 0.3046(2) 0.2188(5) 0.1375(3) 0.070(2) Uani 1 1 d D U . . .
O13 O 0.3988(3) 0.2457(6) 0.2056(3) 0.0632(19) Uani 1 1 d D U . . .
C46 C 0.5035(4) 0.2180(9) -0.0121(2) 0.094(3) Uani 1 1 d D U . . .
H46 H 0.4902 0.1443 -0.0183 0.112 Uiso 1 1 calc R U . . .
C47 C 0.5079(6) 0.2152(11) -0.1025(3) 0.114(4) Uani 1 1 d D U . . .
H47A H 0.5183 0.2668 -0.1248 0.171 Uiso 1 1 calc R U . . .
H47B H 0.5332 0.1508 -0.0929 0.171 Uiso 1 1 calc R U . . .
H47C H 0.4677 0.1921 -0.1247 0.171 Uiso 1 1 calc R U . . .
C48 C 0.5474(5) 0.3615(8) -0.0377(7) 0.138(4) Uani 1 1 d D U . . .
H48A H 0.5522 0.3883 -0.0703 0.207 Uiso 1 1 calc R U . . .
H48B H 0.5280 0.4177 -0.0259 0.207 Uiso 1 1 calc R U . . .
H48C H 0.5853 0.3456 -0.0062 0.207 Uiso 1 1 calc R U . . .
N4 N 0.5143(3) 0.2661(6) -0.0528(2) 0.100(2) Uani 1 1 d D U . . .
O14 O 0.5096(3) 0.2624(7) 0.0322(2) 0.087(2) Uani 1 1 d D U . . .
C49 C 0.0205(5) 0.1434(8) -0.6112(7) 0.136(4) Uani 1 1 d D U . . .
H49A H 0.0334 0.1907 -0.6333 0.204 Uiso 1 1 calc R U . . .
H49B H -0.0181 0.1149 -0.6359 0.204 Uiso 1 1 calc R U . . .
H49C H 0.0192 0.1861 -0.5803 0.204 Uiso 1 1 calc R U . . .
C50A C 0.1172(4) 0.082(2) -0.5682(12) 0.128(4) Uani 0.5 1 d D U P B 1
H50A H 0.1214 0.1390 -0.5923 0.192 Uiso 0.5 1 calc R U P B 1
H50B H 0.1325 0.1092 -0.5291 0.192 Uiso 0.5 1 calc R U P B 1
H50C H 0.1387 0.0164 -0.5690 0.192 Uiso 0.5 1 calc R U P B 1
C50B C 0.1011(4) 0.038(3) -0.6067(5) 0.121(4) Uani 0.5 1 d D U P B 2
H50D H 0.1018 0.1010 -0.6298 0.182 Uiso 0.5 1 calc R U P B 2
H50E H 0.1389 0.0309 -0.5737 0.182 Uiso 0.5 1 calc R U P B 2
H50F H 0.0922 -0.0288 -0.6296 0.182 Uiso 0.5 1 calc R U P B 2
C51 C 0.0519(4) -0.0233(6) -0.5557(4) 0.115(3) Uani 1 1 d D U . . .
H51 H 0.0206 -0.0159 -0.5467 0.138 Uiso 1 1 calc R U . . .
N5 N 0.0590(2) 0.0556(6) -0.5884(3) 0.121(3) Uani 1 1 d D U . . .
O15 O 0.0835(3) -0.1036(7) -0.5370(4) 0.109(2) Uani 1 1 d D U . . .
C52 C -0.1648(4) 0.2832(12) -0.2247(6) 0.123(2) Uani 1 1 d D U . . .
H52A H -0.1908 0.2240 -0.2467 0.184 Uiso 1 1 calc R U . . .
H52B H -0.1784 0.3150 -0.1988 0.184 Uiso 1 1 calc R U . . .
H52C H -0.1640 0.3402 -0.2506 0.184 Uiso 1 1 calc R U . . .
C53 C -0.1014(7) 0.1274(6) -0.1907(7) 0.122(2) Uani 1 1 d D U . . .
H53A H -0.1370 0.0916 -0.2177 0.183 Uiso 1 1 calc R U . . .
H53B H -0.0700 0.1091 -0.2002 0.183 Uiso 1 1 calc R U . . .
H53C H -0.0915 0.1017 -0.1522 0.183 Uiso 1 1 calc R U . . .
C54 C -0.0656(4) 0.3066(6) -0.1596(5) 0.106(3) Uani 1 1 d D U . . .
H54A H -0.0301 0.2718 -0.1361 0.127 Uiso 1 1 calc R U . . .
N6 N -0.1094(3) 0.2412(5) -0.1934(5) 0.111(3) Uani 1 1 d D U . . .
O16 O -0.0672(4) 0.4069(5) -0.1561(4) 0.100(2) Uani 1 1 d D U . . .
C55 C 0.2242(3) 0.8288(18) 0.4080(7) 0.221(5) Uani 1 1 d D U . . .
H55A H 0.2209 0.7970 0.4405 0.331 Uiso 1 1 calc R U . . .
H55B H 0.2218 0.9090 0.4092 0.331 Uiso 1 1 calc R U . . .
H55C H 0.1928 0.8013 0.3727 0.331 Uiso 1 1 calc R U . . .
C56 C 0.3133(8) 0.7341(11) 0.4551(5) 0.222(5) Uani 1 1 d D U . . .
H56A H 0.2952 0.7180 0.4798 0.332 Uiso 1 1 calc R U . . .
H56B H 0.3207 0.6652 0.4403 0.332 Uiso 1 1 calc R U . . .
H56C H 0.3498 0.7728 0.4768 0.332 Uiso 1 1 calc R U . . .
C57 C 0.2855(5) 0.8390(10) 0.3672(3) 0.218(4) Uani 1 1 d D U . . .
H57 H 0.3196 0.8189 0.3647 0.262 Uiso 1 1 calc R U . . .
N7 N 0.2768(3) 0.7993(9) 0.4102(3) 0.212(3) Uani 1 1 d D U . . .
O17 O 0.2506(6) 0.9009(10) 0.3308(5) 0.230(5) Uani 1 1 d D U . . .
C58 C 0.3732(5) -0.3819(8) -0.1879(4) 0.236(5) Uani 0.7 1 d D U P . .
H58A H 0.3624 -0.3956 -0.2280 0.355 Uiso 0.7 1 calc R U P . .
H58B H 0.3543 -0.3147 -0.1843 0.355 Uiso 0.7 1 calc R U P . .
H58C H 0.4152 -0.3732 -0.1669 0.355 Uiso 0.7 1 calc R U P . .
C59 C 0.3126(6) -0.5400(10) -0.2024(6) 0.242(5) Uani 0.7 1 d D U P . .
H59A H 0.3096 -0.5339 -0.2407 0.363 Uiso 0.7 1 calc R U P . .
H59B H 0.3220 -0.6159 -0.1890 0.363 Uiso 0.7 1 calc R U P . .
H59C H 0.2758 -0.5193 -0.2032 0.363 Uiso 0.7 1 calc R U P . .
C60 C 0.3673(4) -0.4660(15) -0.1101(2) 0.248(4) Uani 0.7 1 d D U P . .
H60 H 0.4017 -0.4272 -0.0871 0.298 Uiso 0.7 1 calc R U P . .
N8 N 0.3559(4) -0.4701(7) -0.1657(3) 0.238(4) Uani 0.7 1 d D U P . .
O18 O 0.3427(4) -0.5015(17) -0.0831(4) 0.253(5) Uani 0.7 1 d D U P . .
C61 C -0.0478(4) -0.6949(6) -0.2933(4) 0.245(5) Uani 0.3 1 d D U P . .
H61A H -0.0786 -0.6408 -0.3118 0.367 Uiso 0.3 1 calc R U P . .
H61B H -0.0367 -0.7258 -0.3213 0.367 Uiso 0.3 1 calc R U P . .
H61C H -0.0615 -0.7538 -0.2772 0.367 Uiso 0.3 1 calc R U P . .
C62 C 0.0000 -0.5299(4) -0.2500 0.249(5) Uani 0.6 2 d DS TU P . .
H62A H 0.0347 -0.5031 -0.2173 0.373 Uiso 0.3 1 calc R U P . .
H62B H -0.0003 -0.5031 -0.2852 0.373 Uiso 0.3 1 calc R U P . .
H62C H -0.0343 -0.5031 -0.2475 0.373 Uiso 0.25 1 calc R U P . .
C63 C 0.0423(4) -0.7030(5) -0.2101(5) 0.247(4) Uani 0.3 1 d D U P . .
H63 H 0.0744 -0.6630 -0.1833 0.297 Uiso 0.3 1 calc R U P . .
N9 N 0.0000 -0.6438(4) -0.2500 0.248(4) Uani 0.6 2 d DS TU P . .
O19 O 0.0441(6) -0.8035(5) -0.2044(6) 0.246(5) Uani 0.3 1 d D U P . .
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'
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'
H H 0.0000 0.0000 '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'
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 Cd1 O6 98.8(4) 2_655 .
O6 Cd1 O1 169.6(2) 2_655 2_645
O6 Cd1 O1 84.0(3) . 2_645
O6 Cd1 O1 84.0(3) 2_655 1_545
O6 Cd1 O1 169.6(2) . 1_545
O1 Cd1 O1 95.2(4) 2_645 1_545
O6 Cd1 O13 91.7(2) 2_655 .
O6 Cd1 O13 83.8(2) . .
O1 Cd1 O13 98.5(2) 2_645 .
O1 Cd1 O13 86.1(2) 1_545 .
O6 Cd1 O13 83.8(2) 2_655 2_655
O6 Cd1 O13 91.7(2) . 2_655
O1 Cd1 O13 86.1(2) 2_645 2_655
O1 Cd1 O13 98.5(2) 1_545 2_655
O13 Cd1 O13 173.1(4) . 2_655
O5 Cd2 O14 89.0(3) . .
O5 Cd2 O3 119.3(3) . .
O14 Cd2 O3 83.4(3) . .
O5 Cd2 O2 141.0(3) . 2_645
O14 Cd2 O2 93.3(3) . 2_645
O3 Cd2 O2 99.6(3) . 2_645
O5 Cd2 O4 92.2(3) . .
O14 Cd2 O4 132.8(2) . .
O3 Cd2 O4 55.4(3) . .
O2 Cd2 O4 113.6(3) 2_645 .
O5 Cd2 O1 103.6(2) . 2_645
O14 Cd2 O1 142.7(2) . 2_645
O3 Cd2 O1 118.0(3) . 2_645
O2 Cd2 O1 55.1(2) 2_645 2_645
O4 Cd2 O1 82.3(2) . 2_645
O5 Cd2 C1 106.9(3) . .
O14 Cd2 C1 108.5(3) . .
O3 Cd2 C1 27.8(3) . .
O2 Cd2 C1 109.1(3) 2_645 .
O4 Cd2 C1 27.6(3) . .
O1 Cd2 C1 101.2(3) 2_645 .
O5 Cd2 C42 126.3(3) . 2_645
O14 Cd2 C42 119.8(3) . 2_645
O3 Cd2 C42 108.9(3) . 2_645
O2 Cd2 C42 27.7(3) 2_645 2_645
O4 Cd2 C42 96.7(3) . 2_645
O1 Cd2 C42 27.5(3) 2_645 2_645
C1 Cd2 C42 104.8(3) . 2_645
O7 Cd3 O15 85.9(3) 2_544 .
O7 Cd3 O11 104.6(3) 2_544 .
O15 Cd3 O11 94.9(3) . .
O7 Cd3 O10 105.6(3) 2_544 4_545
O15 Cd3 O10 100.2(3) . 4_545
O11 Cd3 O10 147.0(2) . 4_545
O7 Cd3 O12 106.7(3) 2_544 .
O15 Cd3 O12 149.7(3) . .
O11 Cd3 O12 55.6(3) . .
O10 Cd3 O12 102.6(3) 4_545 .
O7 Cd3 O9 157.0(3) 2_544 4_545
O15 Cd3 O9 86.5(3) . 4_545
O11 Cd3 O9 97.7(3) . 4_545
O10 Cd3 O9 54.6(2) 4_545 4_545
O12 Cd3 O9 90.5(3) . 4_545
O7 Cd3 C14 108.3(3) 2_544 .
O15 Cd3 C14 122.3(3) . .
O11 Cd3 C14 27.8(3) . .
O10 Cd3 C14 126.4(3) 4_545 .
O12 Cd3 C14 27.8(3) . .
O9 Cd3 C14 94.1(3) 4_545 .
O7 Cd3 C15 132.3(3) 2_544 4_545
O15 Cd3 C15 94.3(3) . 4_545
O11 Cd3 C15 122.8(3) . 4_545
O10 Cd3 C15 27.5(2) 4_545 4_545
O12 Cd3 C15 96.7(3) . 4_545
O9 Cd3 C15 27.2(2) 4_545 4_545
C14 Cd3 C15 111.4(3) . 4_545
O7 Cd3 Na1 84.6(2) 2_544 2_544
O15 Cd3 Na1 170.0(2) . 2_544
O11 Cd3 Na1 90.5(2) . 2_544
O10 Cd3 Na1 79.5(2) 4_545 2_544
O12 Cd3 Na1 37.95(18) . 2_544
O9 Cd3 Na1 101.1(2) 4_545 2_544
C14 Cd3 Na1 64.0(2) . 2_544
C15 Cd3 Na1 89.9(2) 4_545 2_544
O16 Na1 O8 177.5(4) . .
O16 Na1 O12 96.1(3) . 2_564
O8 Na1 O12 83.7(3) . 2_564
O16 Na1 O8 95.5(3) . 3_565
O8 Na1 O8 86.8(3) . 3_565
O12 Na1 O8 112.2(3) 2_564 3_565
O16 Na1 O10 86.3(3) . 1_565
O8 Na1 O10 93.3(3) . 1_565
O12 Na1 O10 167.8(4) 2_564 1_565
O8 Na1 O10 79.3(3) 3_565 1_565
O16 Na1 Na1 138.4(3) . 3_565
O8 Na1 Na1 43.9(2) . 3_565
O12 Na1 Na1 100.9(3) 2_564 3_565
O8 Na1 Na1 42.89(19) 3_565 3_565
O10 Na1 Na1 84.8(2) 1_565 3_565
O16 Na1 Cd3 133.0(3) . 2_564
O8 Na1 Cd3 47.44(19) . 2_564
O12 Na1 Cd3 38.45(17) 2_564 2_564
O8 Na1 Cd3 94.0(2) 3_565 2_564
O10 Na1 Cd3 140.7(2) 1_565 2_564
Na1 Na1 Cd3 65.66(14) 3_565 2_564
O4 C1 O3 121.1(9) . .
O4 C1 C2 120.1(10) . .
O3 C1 C2 118.7(10) . .
O4 C1 Cd2 62.9(6) . .
O3 C1 Cd2 58.2(5) . .
C2 C1 Cd2 174.5(7) . .
C7 C2 C3 119.3(9) . .
C7 C2 C1 121.6(10) . .
C3 C2 C1 119.1(10) . .
C4 C3 C2 118.7(11) . .
C5 C4 C3 120.4(11) . .
C4 C5 C6 120.1(10) . .
C4 C5 N1 121.4(10) . .
C6 C5 N1 118.3(11) . .
C7 C6 C5 121.0(11) . .
C6 C7 C2 120.3(10) . .
C13 C8 C9 118.1(9) . .
C13 C8 N1 122.3(10) . .
C9 C8 N1 119.3(10) . .
C10 C9 C8 122.3(11) . .
C9 C10 C11 120.7(11) . .
C12 C11 C10 115.9(9) . .
C12 C11 C14 122.6(10) . .
C10 C11 C14 121.4(10) . .
C13 C12 C11 122.6(11) . .
C8 C13 C12 120.3(11) . .
O12 C14 O11 121.1(8) . .
O12 C14 C11 119.0(10) . .
O11 C14 C11 119.9(9) . .
O12 C14 Cd3 62.0(5) . .
O11 C14 Cd3 59.1(5) . .
C11 C14 Cd3 178.5(8) . .
O9 C15 O10 122.4(10) . .
O9 C15 C16 118.7(9) . .
O10 C15 C16 118.8(9) . .
O9 C15 Cd3 61.7(6) . 4_546
O10 C15 Cd3 60.7(6) . 4_546
C16 C15 Cd3 178.9(7) . 4_546
C21 C16 C17 121.2(11) . .
C21 C16 C15 120.2(9) . .
C17 C16 C15 118.6(10) . .
C18 C17 C16 119.1(11) . .
C17 C18 C19 121.2(11) . .
C20 C19 C18 118.5(11) . .
C20 C19 N1 119.0(10) . .
C18 C19 N1 122.5(10) . .
C21 C20 C19 120.2(10) . .
C16 C21 C20 119.5(10) . .
O5 C22 O6 123.8(10) . .
O5 C22 C23 119.4(8) . .
O6 C22 C23 116.7(9) . .
C24 C23 C28 117.9(10) . .
C24 C23 C22 123.3(9) . .
C28 C23 C22 118.8(9) . .
C23 C24 C25 122.0(9) . .
C24 C25 C26 120.9(10) . .
C27 C26 C25 117.8(10) . .
C27 C26 N2 122.1(9) . .
C25 C26 N2 120.0(10) . .
C26 C27 C28 122.3(9) . .
C27 C28 C23 119.1(10) . .
C34 C29 C30 118.5(10) . .
C34 C29 N2 124.4(10) . .
C30 C29 N2 116.9(10) . .
C29 C30 C31 123.0(11) . .
C30 C31 C32 118.9(10) . .
C33 C32 C31 117.5(9) . .
C33 C32 C42 123.5(10) . .
C31 C32 C42 118.9(9) . .
C32 C33 C34 121.8(11) . .
C29 C34 C33 120.1(11) . .
C40 C35 C36 121.4(9) . .
C40 C35 N2 119.4(9) . .
C36 C35 N2 118.7(9) . .
C37 C36 C35 116.9(10) . .
C36 C37 C38 123.7(10) . .
C37 C38 C39 118.2(9) . .
C37 C38 C41 123.6(10) . .
C39 C38 C41 118.2(9) . .
C38 C39 C40 121.8(10) . .
C35 C40 C39 117.8(10) . .
O8 C41 O7 123.1(9) . .
O8 C41 C38 120.5(10) . .
O7 C41 C38 116.4(9) . .
O1 C42 O2 119.9(8) . .
O1 C42 C32 122.1(10) . .
O2 C42 C32 118.0(9) . .
O1 C42 Cd2 63.3(5) . 2_665
O2 C42 Cd2 57.2(4) . 2_665
C32 C42 Cd2 170.4(7) . 2_665
C19 N1 C5 121.9(8) . .
C19 N1 C8 117.7(8) . .
C5 N1 C8 120.3(9) . .
C26 N2 C29 119.2(7) . .
C26 N2 C35 120.8(8) . .
C29 N2 C35 119.0(8) . .
C42 O1 Cd1 130.8(5) . 1_565
C42 O1 Cd2 89.2(5) . 2_665
Cd1 O1 Cd2 112.6(3) 1_565 2_665
C42 O2 Cd2 95.1(6) . 2_665
C1 O3 Cd2 94.1(6) . .
C1 O4 Cd2 89.5(7) . .
C22 O5 Cd2 116.2(6) . .
C22 O6 Cd1 125.2(7) . .
C41 O7 Cd3 102.7(6) . 2_564
C41 O8 Na1 144.3(7) . .
C41 O8 Na1 122.6(6) . 3_565
Na1 O8 Na1 93.2(3) . 3_565
C15 O9 Cd3 91.1(6) . 4_546
C15 O10 Cd3 91.8(6) . 4_546
C15 O10 Na1 144.2(7) . 1_545
Cd3 O10 Na1 109.1(3) 4_546 1_545
C14 O11 Cd3 93.2(6) . .
C14 O12 Na1 151.3(8) . 2_544
C14 O12 Cd3 90.2(6) . .
Na1 O12 Cd3 103.6(2) 2_544 .
O13 C45 N3 127.0(9) . .
C45 N3 C43B 117.7(7) . .
C45 N3 C43A 121.3(8) . .
C45 N3 C44 122.8(8) . .
C43B N3 C44 118.0(8) . .
C43A N3 C44 113.3(8) . .
C45 O13 Cd1 131.1(6) . .
O14 C46 N4 125.2(9) . .
C46 N4 C47 125.0(8) . .
C46 N4 C48 117.0(10) . .
C47 N4 C48 115.9(11) . .
C46 O14 Cd2 120.1(7) . .
O15 C51 N5 124.2(11) . .
C51 N5 C50A 110.7(13) . .
C51 N5 C50B 117.7(14) . .
C51 N5 C49 122.6(9) . .
C50A N5 C49 115.4(13) . .
C50B N5 C49 119.0(15) . .
C51 O15 Cd3 127.2(8) . .
O16 C54 N6 126.3(9) . .
C54 N6 C52 120.9(9) . .
C54 N6 C53 119.4(8) . .
C52 N6 C53 119.0(10) . .
C54 O16 Na1 126.5(8) . .
O17 C57 N7 122.0(13) . .
C57 N7 C56 128.0(12) . .
C57 N7 C55 114.2(11) . .
C56 N7 C55 117.8(14) . .
O18 C60 N8 134.0(11) . .
C60 N8 C58 118.1(9) . .
C60 N8 C59 119.0(10) . .
C58 N8 C59 119.5(8) . .
O19 C63 N9 127.2(7) . .
C63 N9 C63 114.9(7) 2_554 .
C63 N9 C62 122.6(4) 2_554 .
C63 N9 C62 122.6(4) . .
C63 N9 C61 6.3(5) 2_554 .
C63 N9 C61 121.0(5) . .
C62 N9 C61 116.4(4) . .
C63 N9 C61 121.0(5) 2_554 2_554
C63 N9 C61 6.3(5) . 2_554
C62 N9 C61 116.4(4) . 2_554
C61 N9 C61 127.2(7) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.271(7) 2_655
Cd1 O6 2.271(7) .
Cd1 O1 2.294(7) 2_645
Cd1 O1 2.294(7) 1_545
Cd1 O13 2.304(6) .
Cd1 O13 2.304(6) 2_655
Cd2 O5 2.206(8) .
Cd2 O14 2.272(8) .
Cd2 O3 2.301(8) .
Cd2 O2 2.315(6) 2_645
Cd2 O4 2.405(8) .
Cd2 O1 2.452(6) 2_645
Cd2 C1 2.702(10) .
Cd2 C42 2.745(9) 2_645
Cd3 O7 2.256(7) 2_544
Cd3 O15 2.279(9) .
Cd3 O11 2.313(6) .
Cd3 O10 2.361(8) 4_545
Cd3 O12 2.379(7) .
Cd3 O9 2.383(8) 4_545
Cd3 C14 2.693(9) .
Cd3 C15 2.706(11) 4_545
Cd3 Na1 3.718(5) 2_544
Na1 O16 2.303(9) .
Na1 O8 2.348(8) .
Na1 O12 2.353(8) 2_564
Na1 O8 2.393(9) 3_565
Na1 O10 2.413(8) 1_565
Na1 Na1 3.445(8) 3_565
Na1 Cd3 3.718(5) 2_564
C1 O4 1.253(13) .
C1 O3 1.262(13) .
C1 C2 1.524(13) .
C2 C7 1.374(15) .
C2 C3 1.409(15) .
C3 C4 1.386(14) .
C4 C5 1.361(16) .
C5 C6 1.363(15) .
C5 N1 1.425(13) .
C6 C7 1.358(13) .
C8 C13 1.350(15) .
C8 C9 1.374(15) .
C8 N1 1.466(12) .
C9 C10 1.331(14) .
C10 C11 1.398(15) .
C11 C12 1.379(15) .
C11 C14 1.476(12) .
C12 C13 1.357(13) .
C14 O12 1.256(12) .
C14 O11 1.258(12) .
C15 O9 1.236(11) .
C15 O10 1.248(11) .
C15 C16 1.518(15) .
C15 Cd3 2.706(11) 4_546
C16 C21 1.368(14) .
C16 C17 1.386(14) .
C17 C18 1.351(18) .
C18 C19 1.404(16) .
C19 C20 1.387(15) .
C19 N1 1.413(15) .
C20 C21 1.384(16) .
C22 O5 1.238(12) .
C22 O6 1.284(10) .
C22 C23 1.494(15) .
C23 C24 1.352(14) .
C23 C28 1.413(12) .
C24 C25 1.363(15) .
C25 C26 1.391(12) .
C26 C27 1.348(14) .
C26 N2 1.394(13) .
C27 C28 1.384(15) .
C29 C34 1.342(15) .
C29 C30 1.358(14) .
C29 N2 1.447(13) .
C30 C31 1.367(13) .
C31 C32 1.385(15) .
C32 C33 1.374(15) .
C32 C42 1.471(13) .
C33 C34 1.381(14) .
C35 C40 1.365(14) .
C35 C36 1.417(14) .
C35 N2 1.456(12) .
C36 C37 1.353(13) .
C37 C38 1.356(14) .
C38 C39 1.365(14) .
C38 C41 1.529(13) .
C39 C40 1.396(13) .
C41 O8 1.244(13) .
C41 O7 1.302(14) .
C42 O1 1.269(12) .
C42 O2 1.282(12) .
C42 Cd2 2.744(9) 2_665
O1 Cd1 2.294(7) 1_565
O1 Cd2 2.451(6) 2_665
O2 Cd2 2.315(6) 2_665
O7 Cd3 2.256(7) 2_564
O8 Na1 2.394(9) 3_565
O9 Cd3 2.383(8) 4_546
O10 Cd3 2.361(8) 4_546
O10 Na1 2.413(8) 1_545
O12 Na1 2.353(8) 2_544
C43A N3 1.375(9) .
C43B N3 1.370(9) .
C44 N3 1.387(8) .
C45 O13 1.208(7) .
C45 N3 1.325(7) .
C46 O14 1.206(7) .
C46 N4 1.330(8) .
C47 N4 1.363(8) .
C48 N4 1.364(8) .
C49 N5 1.373(8) .
C50A N5 1.368(8) .
C50B N5 1.369(9) .
C51 O15 1.202(8) .
C51 N5 1.329(8) .
C52 N6 1.365(8) .
C53 N6 1.370(8) .
C54 O16 1.201(7) .
C54 N6 1.318(8) .
C55 N7 1.360(9) .
C56 N7 1.358(9) .
C57 O17 1.211(9) .
C57 N7 1.316(9) .
C58 N8 1.363(8) .
C59 N8 1.367(8) .
C60 O18 1.203(9) .
C60 N8 1.332(7) .
C61 N9 1.370(6) .
C62 N9 1.359(6) .
C63 O19 1.207(7) .
C63 N9 1.311(6) .
N9 C63 1.311(6) 2_554
N9 C61 1.370(6) 2_554
