#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223176.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_7223176
loop_
_publ_author_name
'Shi, Yi-Xiang'
'Hu, Fei-Long'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
_publ_section_title
;
 A unique Zn(ii)-based MOF fluorescent probe for the dual detection of
 nitroaromatics and ketones in water
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9404
_journal_paper_doi               10.1039/C5CE02000J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C68 H56 Cd2 N4 O14'
_chemical_formula_weight         1377.97
_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
_audit_update_record
;
2015-04-23 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.322(3)
_cell_angle_beta                 104.162(3)
_cell_angle_gamma                90.048(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9180(5)
_cell_length_b                   14.8371(6)
_cell_length_c                   15.9001(5)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2320
_cell_measurement_theta_min      3.0900
_cell_volume                     2954.03(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27123
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         10418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                8073
_reflns_number_total             10418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02000j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223175--7223176.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223176
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.836363(18) 0.519062(14) 0.355619(12) 0.03311(7) Uani 1 1 d . . .
Cd2 Cd 0.158301(19) 1.036880(15) 0.153931(13) 0.03861(7) Uani 1 1 d . . .
N1 N 0.0090(3) 1.81027(19) 0.13495(19) 0.0579(8) Uani 1 1 d . A .
N2 N 0.1184(2) 1.18442(17) 0.12387(15) 0.0420(6) Uani 1 1 d . A .
N3 N 0.8756(2) 0.66597(16) 0.39470(14) 0.0383(6) Uani 1 1 d . B .
N4 N 0.9779(3) 1.29089(17) 0.36824(17) 0.0495(7) Uani 1 1 d . B .
O1 O 0.2373(2) 1.08300(15) 0.29439(13) 0.0560(6) Uani 1 1 d . . .
O2 O 0.2108(2) 0.93774(15) 0.27193(13) 0.0563(6) Uani 1 1 d . . .
O3 O 0.44400(18) 0.93974(13) 0.67268(12) 0.0467(6) Uani 1 1 d . . .
O4 O -0.01352(17) 0.99541(14) 0.13850(13) 0.0459(5) Uani 1 1 d . . .
H4B H -0.0131 0.9659 0.1838 0.055 Uiso 1 1 d R . .
H4C H -0.0258 0.9569 0.0968 0.055 Uiso 1 1 d R . .
O5 O 0.15080(18) 0.96140(15) 0.01473(13) 0.0474(6) Uani 1 1 d . . .
O6 O 0.30217(19) 1.00545(19) 0.09891(14) 0.0691(8) Uani 1 1 d . . .
O7 O 0.48908(18) 0.75139(16) -0.15025(13) 0.0568(6) Uani 1 1 d . . .
O8 O 0.55891(17) 0.44230(13) -0.17265(11) 0.0429(5) Uani 1 1 d . . .
O9 O 0.75006(18) 0.57388(14) 0.21999(12) 0.0472(6) Uani 1 1 d . . .
O10 O 0.79905(19) 0.43237(15) 0.22534(12) 0.0504(6) Uani 1 1 d . . .
O11 O 1.00678(16) 0.47429(13) 0.36535(12) 0.0424(5) Uani 1 1 d . . .
H11B H 1.0116 0.4178 0.3731 0.051 Uiso 1 1 d R . .
H11C H 1.0486 0.5009 0.4084 0.051 Uiso 1 1 d R . .
O12 O 0.69299(19) 0.46620(19) 0.39784(14) 0.0697(8) Uani 1 1 d . . .
O13 O 0.84137(17) 0.45758(14) 0.49709(12) 0.0437(5) Uani 1 1 d . . .
O14 O 0.50960(18) 0.24743(15) 0.66396(12) 0.0524(6) Uani 1 1 d . . .
C1 C -0.0371(3) 1.7573(3) 0.1802(2) 0.0657(11) Uani 1 1 d . . .
H1 H -0.0808 1.7837 0.2124 0.079 Uiso 1 1 calc R . .
C2 C -0.0250(4) 1.6660(3) 0.1827(2) 0.0702(12) Uani 1 1 d . A .
H2 H -0.0602 1.6325 0.2161 0.084 Uiso 1 1 calc R . .
C3 C 0.0374(3) 1.6234(2) 0.1377(2) 0.0591(10) Uani 1 1 d . . .
C4 C 0.0864(3) 1.6772(3) 0.0899(3) 0.0771(12) Uani 1 1 d . A .
H4 H 0.1306 1.6519 0.0576 0.093 Uiso 1 1 calc R . .
C5 C 0.0695(4) 1.7693(3) 0.0900(3) 0.0784(13) Uani 1 1 d . . .
H5 H 0.1027 1.8044 0.0564 0.094 Uiso 1 1 calc R A .
C6 C 0.0384(5) 1.5237(4) 0.1452(3) 0.0524(13) Uani 0.724(6) 1 d P A 1
H6 H -0.0013 1.4983 0.1802 0.063 Uiso 0.724(6) 1 calc PR A 1
C7 C 0.0921(4) 1.4695(4) 0.1054(3) 0.0520(13) Uani 0.724(6) 1 d P A 1
H7 H 0.1312 1.4944 0.0696 0.062 Uiso 0.724(6) 1 calc PR A 1
C7' C 0.0434(13) 1.4677(10) 0.1397(9) 0.0520(13) Uani 0.276(6) 1 d P A 2
H7' H -0.0113 1.4722 0.1683 0.062 Uiso 0.276(6) 1 calc PR A 2
C6' C 0.0865(13) 1.5327(10) 0.1163(9) 0.0524(13) Uani 0.276(6) 1 d P A 2
H6' H 0.1421 1.5283 0.0888 0.063 Uiso 0.276(6) 1 calc PR A 2
C8 C 0.0931(4) 1.3709(2) 0.1150(2) 0.0660(11) Uani 1 1 d . . .
C9 C 0.0309(3) 1.3175(3) 0.1548(2) 0.0629(11) Uani 1 1 d . A .
H9 H -0.0206 1.3437 0.1792 0.075 Uiso 1 1 calc R . .
C10 C 0.0463(3) 1.2258(2) 0.15780(19) 0.0479(8) Uani 1 1 d . . .
H10 H 0.0043 1.1912 0.1847 0.057 Uiso 1 1 calc R A .
C11 C 0.1770(3) 1.2365(3) 0.0859(2) 0.0646(11) Uani 1 1 d . . .
H11 H 0.2282 1.2091 0.0619 0.077 Uiso 1 1 calc R A .
C12 C 0.1662(4) 1.3274(3) 0.0803(3) 0.0751(12) Uani 1 1 d . A .
H12 H 0.2090 1.3601 0.0525 0.090 Uiso 1 1 calc R . .
C13 C 0.4063(3) 1.2232(2) 0.81558(19) 0.0450(8) Uani 1 1 d . . .
H13 H 0.4229 1.2843 0.8224 0.054 Uiso 1 1 calc R . .
C14 C 0.3216(3) 1.1905(2) 0.8445(2) 0.0519(9) Uani 1 1 d . . .
H14 H 0.2812 1.2292 0.8702 0.062 Uiso 1 1 calc R . .
C15 C 0.2973(3) 1.0994(2) 0.8347(2) 0.0502(9) Uani 1 1 d . . .
H15 H 0.2405 1.0765 0.8541 0.060 Uiso 1 1 calc R . .
C16 C 0.3573(3) 1.0431(2) 0.79645(18) 0.0418(8) Uani 1 1 d . . .
H16 H 0.3408 0.9819 0.7907 0.050 Uiso 1 1 calc R . .
C17 C 0.4423(2) 1.07489(19) 0.76590(16) 0.0339(7) Uani 1 1 d . . .
C18 C 0.4675(2) 1.1667(2) 0.77659(16) 0.0354(7) Uani 1 1 d . . .
C19 C 0.5080(3) 1.0080(2) 0.72800(19) 0.0454(8) Uani 1 1 d . . .
H19A H 0.5492 1.0403 0.6948 0.054 Uiso 1 1 calc R . .
H19B H 0.5579 0.9789 0.7750 0.054 Uiso 1 1 calc R . .
C20 C 0.3975(2) 0.9610(2) 0.58839(17) 0.0371(7) Uani 1 1 d . . .
C21 C 0.3957(3) 1.0465(2) 0.55511(18) 0.0407(8) Uani 1 1 d . . .
H21 H 0.4281 1.0947 0.5902 0.049 Uiso 1 1 calc R . .
C22 C 0.3451(3) 1.0594(2) 0.46896(18) 0.0411(8) Uani 1 1 d . . .
H22 H 0.3433 1.1171 0.4469 0.049 Uiso 1 1 calc R . .
C23 C 0.2974(2) 0.98926(19) 0.41479(17) 0.0347(7) Uani 1 1 d . . .
C24 C 0.3009(2) 0.9040(2) 0.44939(18) 0.0404(8) Uani 1 1 d . . .
H24 H 0.2688 0.8558 0.4141 0.049 Uiso 1 1 calc R . .
C25 C 0.3506(3) 0.8892(2) 0.53434(19) 0.0448(8) Uani 1 1 d . . .
H25 H 0.3531 0.8313 0.5559 0.054 Uiso 1 1 calc R . .
C26 C 0.2445(2) 1.0041(2) 0.32135(18) 0.0388(7) Uani 1 1 d . . .
C27 C 0.2511(3) 0.9616(2) 0.03383(18) 0.0385(8) Uani 1 1 d . . .
C28 C 0.3110(3) 0.9074(2) -0.01861(17) 0.0354(7) Uani 1 1 d . . .
C29 C 0.4208(3) 0.9064(2) 0.00437(19) 0.0523(9) Uani 1 1 d . . .
H29 H 0.4572 0.9413 0.0518 0.063 Uiso 1 1 calc R . .
C30 C 0.4779(3) 0.8551(3) -0.04114(19) 0.0570(10) Uani 1 1 d . . .
H30 H 0.5521 0.8556 -0.0246 0.068 Uiso 1 1 calc R . .
C31 C 0.4246(3) 0.8027(2) -0.11182(18) 0.0401(8) Uani 1 1 d . . .
C32 C 0.3150(3) 0.8037(2) -0.13675(18) 0.0405(8) Uani 1 1 d . . .
H32 H 0.2788 0.7695 -0.1847 0.049 Uiso 1 1 calc R . .
C33 C 0.2589(2) 0.8561(2) -0.09017(18) 0.0391(7) Uani 1 1 d . . .
H33 H 0.1847 0.8567 -0.1073 0.047 Uiso 1 1 calc R . .
C34 C 0.4442(3) 0.7102(2) -0.23358(18) 0.0425(8) Uani 1 1 d . . .
H34A H 0.4082 0.7547 -0.2742 0.051 Uiso 1 1 calc R . .
H34B H 0.3933 0.6635 -0.2293 0.051 Uiso 1 1 calc R . .
C35 C 0.5375(2) 0.67063(19) -0.26249(17) 0.0351(7) Uani 1 1 d . . .
C36 C 0.6013(3) 0.7295(2) -0.2945(2) 0.0493(9) Uani 1 1 d . . .
H36 H 0.5842 0.7904 -0.2984 0.059 Uiso 1 1 calc R . .
C37 C 0.6892(3) 0.6995(2) -0.3203(2) 0.0555(9) Uani 1 1 d . . .
H37 H 0.7317 0.7399 -0.3411 0.067 Uiso 1 1 calc R . .
C38 C 0.7145(3) 0.6089(2) -0.3154(2) 0.0552(9) Uani 1 1 d . . .
H38 H 0.7735 0.5879 -0.3335 0.066 Uiso 1 1 calc R . .
C39 C 0.6521(3) 0.5503(2) -0.28361(19) 0.0451(8) Uani 1 1 d . . .
H39 H 0.6696 0.4894 -0.2804 0.054 Uiso 1 1 calc R . .
C40 C 0.5634(2) 0.57952(19) -0.25610(16) 0.0326(7) Uani 1 1 d . . .
C41 C 0.4963(3) 0.5104(2) -0.22460(18) 0.0424(8) Uani 1 1 d . . .
H41A H 0.4533 0.5410 -0.1907 0.051 Uiso 1 1 calc R . .
H41B H 0.4481 0.4815 -0.2744 0.051 Uiso 1 1 calc R . .
C42 C 0.6062(2) 0.46292(19) -0.08748(17) 0.0347(7) Uani 1 1 d . . .
C43 C 0.6024(3) 0.54615(19) -0.04704(17) 0.0376(7) Uani 1 1 d . . .
H43 H 0.5673 0.5942 -0.0782 0.045 Uiso 1 1 calc R . .
C44 C 0.6514(3) 0.5568(2) 0.04013(18) 0.0391(8) Uani 1 1 d . . .
H44 H 0.6479 0.6125 0.0673 0.047 Uiso 1 1 calc R . .
C45 C 0.7053(2) 0.48743(19) 0.08821(16) 0.0335(7) Uani 1 1 d . . .
C46 C 0.7091(3) 0.4047(2) 0.04651(18) 0.0418(8) Uani 1 1 d . . .
H46 H 0.7456 0.3570 0.0773 0.050 Uiso 1 1 calc R . .
C47 C 0.6594(3) 0.3925(2) -0.04027(18) 0.0422(8) Uani 1 1 d . . .
H47 H 0.6616 0.3365 -0.0672 0.051 Uiso 1 1 calc R . .
C48 C 0.7549(2) 0.4991(2) 0.18316(18) 0.0362(7) Uani 1 1 d . . .
C49 C 0.8793(3) 1.2585(2) 0.3528(2) 0.0594(10) Uani 1 1 d . . .
H49 H 0.8232 1.2992 0.3402 0.071 Uiso 1 1 calc R . .
C50 C 0.8546(4) 1.1689(3) 0.3541(2) 0.0661(11) Uani 1 1 d . B .
H50 H 0.7836 1.1506 0.3427 0.079 Uiso 1 1 calc R . .
C51 C 0.9332(4) 1.1067(2) 0.3721(2) 0.0588(11) Uani 1 1 d . . .
C52 C 1.0373(4) 1.1383(2) 0.3879(2) 0.0646(11) Uani 1 1 d . B .
H52 H 1.0943 1.0984 0.3995 0.078 Uiso 1 1 calc R . .
C53 C 1.0555(3) 1.2306(2) 0.3862(2) 0.0576(10) Uani 1 1 d . . .
H53 H 1.1258 1.2512 0.3982 0.069 Uiso 1 1 calc R B .
C54 C 0.8962(5) 1.0117(3) 0.3748(3) 0.0465(12) Uani 0.763(6) 1 d P B 1
H54 H 0.8235 1.0010 0.3667 0.056 Uiso 0.763(6) 1 calc PR B 1
C55 C 0.9606(4) 0.9429(3) 0.3879(3) 0.0477(12) Uani 0.763(6) 1 d P B 1
H55 H 1.0333 0.9531 0.3950 0.057 Uiso 0.763(6) 1 calc PR B 1
C54' C 0.9678(15) 1.0040(12) 0.3792(10) 0.0465(12) Uani 0.237(6) 1 d P B 2
H54' H 1.0349 0.9827 0.3773 0.056 Uiso 0.237(6) 1 calc PR B 2
C55' C 0.8910(16) 0.9555(12) 0.3879(10) 0.0477(12) Uani 0.237(6) 1 d P B 2
H55' H 0.8248 0.9776 0.3913 0.057 Uiso 0.237(6) 1 calc PR B 2
C56 C 0.9229(4) 0.8496(2) 0.3921(2) 0.0590(11) Uani 1 1 d . . .
C57 C 0.8181(4) 0.8180(2) 0.3752(2) 0.0608(11) Uani 1 1 d . B .
H57 H 0.7616 0.8584 0.3633 0.073 Uiso 1 1 calc R . .
C58 C 0.7982(3) 0.7267(2) 0.3759(2) 0.0492(8) Uani 1 1 d . . .
H58 H 0.7276 0.7067 0.3626 0.059 Uiso 1 1 calc R B .
C59 C 0.9754(3) 0.6978(2) 0.41414(19) 0.0460(8) Uani 1 1 d . . .
H59 H 1.0308 0.6568 0.4297 0.055 Uiso 1 1 calc R B .
C60 C 1.0012(3) 0.7863(2) 0.4127(2) 0.0592(10) Uani 1 1 d . B .
H60 H 1.0726 0.8040 0.4258 0.071 Uiso 1 1 calc R . .
C61 C 0.7425(3) 0.4434(2) 0.47158(18) 0.0370(7) Uani 1 1 d . . .
C62 C 0.6836(2) 0.39482(19) 0.52673(17) 0.0353(7) Uani 1 1 d . . .
C63 C 0.5740(3) 0.3823(2) 0.49899(19) 0.0559(10) Uani 1 1 d . . .
H63 H 0.5373 0.4071 0.4471 0.067 Uiso 1 1 calc R . .
C64 C 0.5185(3) 0.3342(3) 0.5464(2) 0.0615(11) Uani 1 1 d . . .
H64 H 0.4450 0.3267 0.5267 0.074 Uiso 1 1 calc R . .
C65 C 0.5724(3) 0.2967(2) 0.62398(17) 0.0394(8) Uani 1 1 d . . .
C66 C 0.6809(3) 0.30961(19) 0.65403(18) 0.0371(7) Uani 1 1 d . . .
H66 H 0.7172 0.2857 0.7065 0.044 Uiso 1 1 calc R . .
C67 C 0.7354(2) 0.35880(19) 0.60493(17) 0.0354(7) Uani 1 1 d . . .
H67 H 0.8087 0.3676 0.6253 0.042 Uiso 1 1 calc R . .
C68 C 0.5576(3) 0.2094(2) 0.74655(17) 0.0425(8) Uani 1 1 d . . .
H68A H 0.5924 0.2560 0.7876 0.051 Uiso 1 1 calc R . .
H68B H 0.6102 0.1646 0.7407 0.051 Uiso 1 1 calc 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'
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'
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_3
O12 Cd1 O11 136.54(8) .
O12 Cd1 N3 113.47(10) .
O11 Cd1 N3 96.59(8) .
O12 Cd1 O9 99.42(8) .
O11 Cd1 O9 114.06(7) .
N3 Cd1 O9 85.65(8) .
O12 Cd1 O10 93.95(9) .
O11 Cd1 O10 83.76(7) .
N3 Cd1 O10 136.32(8) .
O9 Cd1 O10 55.62(7) .
O12 Cd1 O13 54.90(7) .
O11 Cd1 O13 90.81(7) .
N3 Cd1 O13 99.84(8) .
O9 Cd1 O13 153.89(8) .
O10 Cd1 O13 123.84(7) .
O12 Cd1 C48 97.28(8) .
O11 Cd1 C48 100.07(8) .
N3 Cd1 C48 111.43(9) .
O9 Cd1 C48 27.65(8) .
O10 Cd1 C48 27.97(8) .
O13 Cd1 C48 145.21(8) .
O12 Cd1 C61 27.20(8) .
O11 Cd1 C61 114.56(9) .
N3 Cd1 C61 109.30(8) .
O9 Cd1 C61 126.55(9) .
O10 Cd1 C61 110.05(8) .
O13 Cd1 C61 27.70(7) .
C48 Cd1 C61 121.81(9) .
O4 Cd2 O6 140.97(8) .
O4 Cd2 N2 94.09(8) .
O6 Cd2 N2 105.77(10) .
O4 Cd2 O1 111.71(8) .
O6 Cd2 O1 102.47(8) .
N2 Cd2 O1 87.84(8) .
O4 Cd2 O2 89.85(8) .
O6 Cd2 O2 94.33(9) .
N2 Cd2 O2 141.75(8) .
O1 Cd2 O2 55.74(7) .
O4 Cd2 O5 87.92(7) .
O6 Cd2 O5 54.67(8) .
N2 Cd2 O5 106.00(8) .
O1 Cd2 O5 155.43(8) .
O2 Cd2 O5 112.16(8) .
O4 Cd2 C26 102.21(8) .
O6 Cd2 C26 99.27(9) .
N2 Cd2 C26 115.03(9) .
O1 Cd2 C26 27.83(8) .
O2 Cd2 C26 27.91(8) .
O5 Cd2 C26 136.60(9) .
O4 Cd2 C27 114.17(9) .
O6 Cd2 C27 27.30(9) .
N2 Cd2 C27 110.49(8) .
O1 Cd2 C27 128.57(10) .
O2 Cd2 C27 102.32(8) .
O5 Cd2 C27 27.58(8) .
C26 Cd2 C27 118.07(9) .
C1 N1 C5 115.5(3) .
C10 N2 C11 116.6(3) .
C10 N2 Cd2 119.7(2) .
C11 N2 Cd2 122.6(2) .
C58 N3 C59 116.4(3) .
C58 N3 Cd1 118.9(2) .
C59 N3 Cd1 122.2(2) .
C49 N4 C53 116.0(3) .
C26 O1 Cd2 92.93(18) .
C26 O2 Cd2 89.52(18) .
C20 O3 C19 118.0(2) .
C27 O5 Cd2 88.43(17) .
C27 O6 Cd2 95.8(2) .
C31 O7 C34 118.8(2) .
C42 O8 C41 118.4(2) .
C48 O9 Cd1 92.32(18) .
C48 O10 Cd1 90.97(17) .
C61 O12 Cd1 96.56(19) .
C61 O13 Cd1 88.29(16) .
C65 O14 C68 118.6(2) .
N1 C1 C2 124.0(3) .
C3 C2 C1 121.1(3) .
C2 C3 C4 116.1(3) .
C2 C3 C6 114.0(4) .
C4 C3 C6 129.8(4) .
C2 C3 C6' 146.9(6) .
C4 C3 C6' 97.0(6) .
C6 C3 C6' 33.2(5) .
C3 C4 C5 119.5(4) .
N1 C5 C4 123.9(4) .
C7 C6 C3 123.9(5) .
C6 C7 C8 122.7(5) .
C6' C7' C8 112.5(15) .
C7' C6' C3 112.2(15) .
C12 C8 C9 116.7(3) .
C12 C8 C7 114.1(4) .
C9 C8 C7 129.2(4) .
C12 C8 C7' 147.9(7) .
C9 C8 C7' 95.2(6) .
C7 C8 C7' 34.0(5) .
C10 C9 C8 119.6(3) .
N2 C10 C9 122.9(3) .
N2 C11 C12 123.7(4) .
C11 C12 C8 120.4(4) .
C14 C13 C18 121.4(3) .
C13 C14 C15 119.3(3) .
C16 C15 C14 119.8(3) .
C15 C16 C17 121.9(3) .
C16 C17 C18 118.3(3) .
C16 C17 C19 118.8(3) .
C18 C17 C19 122.8(3) .
C13 C18 C17 119.4(3) .
C13 C18 C68 117.1(3) 1_565
C17 C18 C68 123.5(3) 1_565
O3 C19 C17 113.2(3) .
O3 C20 C21 124.7(3) .
O3 C20 C25 115.7(3) .
C21 C20 C25 119.6(3) .
C22 C21 C20 119.2(3) .
C23 C22 C21 121.9(3) .
C22 C23 C24 117.9(3) .
C22 C23 C26 121.3(3) .
C24 C23 C26 120.8(3) .
C25 C24 C23 121.5(3) .
C24 C25 C20 119.9(3) .
O1 C26 O2 121.8(3) .
O1 C26 C23 118.5(3) .
O2 C26 C23 119.6(3) .
O1 C26 Cd2 59.25(15) .
O2 C26 Cd2 62.57(16) .
C23 C26 Cd2 176.9(2) .
O6 C27 O5 120.2(3) .
O6 C27 C28 119.0(3) .
O5 C27 C28 120.8(3) .
O6 C27 Cd2 56.91(15) .
O5 C27 Cd2 63.98(15) .
C28 C27 Cd2 168.7(2) .
C29 C28 C33 118.2(3) .
C29 C28 C27 120.2(3) .
C33 C28 C27 121.6(3) .
C30 C29 C28 121.4(3) .
C29 C30 C31 119.9(3) .
O7 C31 C32 125.3(3) .
O7 C31 C30 115.0(3) .
C32 C31 C30 119.7(3) .
C31 C32 C33 119.6(3) .
C28 C33 C32 121.3(3) .
O7 C34 C35 105.4(2) .
C36 C35 C40 119.5(3) .
C36 C35 C34 117.3(3) .
C40 C35 C34 123.2(3) .
C37 C36 C35 121.2(3) .
C36 C37 C38 119.6(3) .
C39 C38 C37 119.6(3) .
C38 C39 C40 121.6(3) .
C39 C40 C35 118.5(3) .
C39 C40 C41 118.6(3) .
C35 C40 C41 122.9(3) .
O8 C41 C40 113.1(2) .
O8 C42 C47 115.1(3) .
O8 C42 C43 125.2(3) .
C47 C42 C43 119.6(3) .
C44 C43 C42 119.1(3) .
C43 C44 C45 122.1(3) .
C44 C45 C46 118.1(3) .
C44 C45 C48 121.5(3) .
C46 C45 C48 120.4(3) .
C47 C46 C45 120.6(3) .
C46 C47 C42 120.5(3) .
O9 C48 O10 121.1(3) .
O9 C48 C45 119.7(3) .
O10 C48 C45 119.3(3) .
O9 C48 Cd1 60.02(14) .
O10 C48 Cd1 61.05(14) .
C45 C48 Cd1 177.7(2) .
N4 C49 C50 124.2(4) .
C51 C50 C49 120.3(4) .
C50 C51 C52 117.0(3) .
C50 C51 C54 115.2(4) .
C52 C51 C54 127.8(4) .
C50 C51 C54' 149.2(8) .
C52 C51 C54' 93.7(8) .
C54 C51 C54' 34.5(6) .
C51 C52 C53 119.0(4) .
N4 C53 C52 123.4(4) .
C55 C54 C51 123.4(5) .
C54 C55 C56 122.7(5) .
C55' C54' C51 110.1(17) .
C54' C55' C56 111.2(17) .
C60 C56 C57 116.4(3) .
C60 C56 C55 115.4(4) .
C57 C56 C55 128.2(4) .
C60 C56 C55' 147.9(8) .
C57 C56 C55' 95.1(8) .
C55 C56 C55' 34.0(6) .
C58 C57 C56 119.9(3) .
N3 C58 C57 122.8(3) .
N3 C59 C60 124.1(3) .
C59 C60 C56 120.3(4) .
O12 C61 O13 120.2(3) .
O12 C61 C62 118.8(3) .
O13 C61 C62 120.9(3) .
O12 C61 Cd1 56.24(14) .
O13 C61 Cd1 64.01(14) .
C62 C61 Cd1 173.2(2) .
C67 C62 C63 117.9(3) .
C67 C62 C61 121.9(3) .
C63 C62 C61 120.2(3) .
C64 C63 C62 121.5(3) .
C63 C64 C65 119.8(3) .
O14 C65 C66 125.4(3) .
O14 C65 C64 114.6(3) .
C66 C65 C64 120.0(3) .
C65 C66 C67 119.2(3) .
C62 C67 C66 121.6(3) .
O14 C68 C18 105.8(2) 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.264(2) .
Cd1 O11 2.270(2) .
Cd1 N3 2.275(2) .
Cd1 O9 2.3368(19) .
Cd1 O10 2.359(2) .
Cd1 O13 2.4330(18) .
Cd1 C48 2.695(3) .
Cd1 C61 2.705(3) .
Cd2 O4 2.256(2) .
Cd2 O6 2.284(2) .
Cd2 N2 2.284(2) .
Cd2 O1 2.305(2) .
Cd2 O2 2.377(2) .
Cd2 O5 2.4379(19) .
Cd2 C26 2.678(3) .
Cd2 C27 2.712(3) .
N1 C1 1.313(4) .
N1 C5 1.321(5) .
N2 C10 1.330(4) .
N2 C11 1.334(4) .
N3 C58 1.330(4) .
N3 C59 1.334(4) .
N4 C49 1.324(4) .
N4 C53 1.327(4) .
O1 C26 1.252(4) .
O2 C26 1.254(3) .
O3 C20 1.372(3) .
O3 C19 1.443(4) .
O5 C27 1.256(4) .
O6 C27 1.250(4) .
O7 C31 1.369(3) .
O7 C34 1.432(3) .
O8 C42 1.370(3) .
O8 C41 1.439(3) .
O9 C48 1.252(3) .
O10 C48 1.265(4) .
O12 C61 1.245(3) .
O13 C61 1.258(3) .
O14 C65 1.367(3) .
O14 C68 1.436(3) .
C1 C2 1.365(5) .
C2 C3 1.350(5) .
C3 C4 1.370(5) .
C3 C6 1.487(6) .
C3 C6' 1.554(16) .
C4 C5 1.384(5) .
C6 C7 1.312(9) .
C7 C8 1.475(6) .
C7' C6' 1.22(2) .
C7' C8 1.651(16) .
C8 C12 1.361(5) .
C8 C9 1.394(5) .
C9 C10 1.375(5) .
C11 C12 1.359(5) .
C13 C14 1.378(4) .
C13 C18 1.388(4) .
C14 C15 1.383(4) .
C15 C16 1.371(4) .
C16 C17 1.391(4) .
C17 C18 1.397(4) .
C17 C19 1.514(4) .
C18 C68 1.507(4) 1_565
C20 C21 1.384(4) .
C20 C25 1.394(4) .
C21 C22 1.384(4) .
C22 C23 1.380(4) .
C23 C24 1.388(4) .
C23 C26 1.497(4) .
C24 C25 1.369(4) .
C27 C28 1.493(4) .
C28 C29 1.376(4) .
C28 C33 1.383(4) .
C29 C30 1.372(4) .
C30 C31 1.387(4) .
C31 C32 1.374(4) .
C32 C33 1.383(4) .
C34 C35 1.506(4) .
C35 C36 1.388(4) .
C35 C40 1.393(4) .
C36 C37 1.370(4) .
C37 C38 1.383(5) .
C38 C39 1.371(4) .
C39 C40 1.389(4) .
C40 C41 1.513(4) .
C42 C47 1.383(4) .
C42 C43 1.386(4) .
C43 C44 1.381(4) .
C44 C45 1.381(4) .
C45 C46 1.389(4) .
C45 C48 1.494(4) .
C46 C47 1.380(4) .
C49 C50 1.369(5) .
C50 C51 1.355(5) .
C51 C52 1.386(5) .
C51 C54 1.493(6) .
C51 C54' 1.587(17) .
C52 C53 1.392(5) .
C54 C55 1.305(9) .
C55 C56 1.476(6) .
C54' C55' 1.26(3) .
C55' C56 1.624(18) .
C56 C60 1.366(5) .
C56 C57 1.393(5) .
C57 C58 1.380(4) .
C59 C60 1.357(4) .
C61 C62 1.490(4) .
C62 C67 1.380(4) .
C62 C63 1.387(4) .
C63 C64 1.372(4) .
C64 C65 1.388(4) .
C65 C66 1.377(4) .
C66 C67 1.391(4) .
C68 C18 1.507(4) 1_545
