#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210503.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_7210503
loop_
_publ_author_name
'Chen, Jing'
'Li, Cheng-Peng'
'Du, Miao'
_publ_section_title
;
 Substituent effect of R-isophthalates (R = --H, --CH3, --OCH3, --tBu,
 --OH, and --NO2) on the construction of CdII coordination polymers
 incorporating a dipyridyl tecton 2,5-bis(3-pyridyl)-1,3,4-oxadiazole
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1885
_journal_paper_doi               10.1039/c0ce00555j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C52 H52 Cd2 N12 O23'
_chemical_formula_weight         1437.86
_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                99.296(2)
_cell_angle_beta                 107.664(2)
_cell_angle_gamma                100.141(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9120(18)
_cell_length_b                   14.868(2)
_cell_length_c                   17.797(3)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.17
_cell_volume                     3119.4(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Apex II 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15856
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.498799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0543
_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)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                6115
_reflns_number_total             10948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00555j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210503
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
Cd1 Cd 0.30953(5) -0.01533(3) 0.26983(3) 0.03982(18) Uani 1 1 d .
Cd2 Cd 0.40471(5) 0.69698(4) 0.75126(3) 0.0466(2) Uani 1 1 d .
O1 O 0.0222(5) -0.1071(4) 0.4430(4) 0.0557(14) Uani 1 1 d .
O2 O 0.4058(4) 0.3381(3) 0.6059(3) 0.0433(12) Uani 1 1 d .
O3 O 0.0066(5) 0.6344(4) 0.4667(4) 0.0572(15) Uani 1 1 d .
O4 O 0.3016(6) -0.0783(4) 0.1396(3) 0.0661(17) Uani 1 1 d .
O5 O 0.2871(5) 0.0665(4) 0.1505(3) 0.0569(15) Uani 1 1 d .
O6 O 0.3838(5) 0.1632(4) -0.0835(3) 0.0581(15) Uani 1 1 d .
H6 H 0.4288 0.1647 -0.1076 0.087 Uiso 1 1 calc R
O7 O 0.4101(5) -0.1600(4) -0.1868(3) 0.0628(16) Uani 1 1 d .
O8 O 0.3683(5) -0.2470(4) -0.1064(3) 0.0681(17) Uani 1 1 d .
O9 O 0.3908(6) 0.6193(4) 0.6194(3) 0.0665(17) Uani 1 1 d .
O10 O 0.3941(5) 0.7691(4) 0.6399(3) 0.0616(16) Uani 1 1 d .
O11 O 0.3420(5) 0.9235(3) 0.4008(3) 0.0523(14) Uani 1 1 d .
O12 O 0.3188(5) 0.8352(3) 0.2826(3) 0.0522(14) Uani 1 1 d .
O13 O 0.2933(7) 0.5059(4) 0.3219(3) 0.079(2) Uani 1 1 d .
H13 H 0.2692 0.5089 0.2744 0.118 Uiso 1 1 calc R
O14 O 0.4991(5) 0.0358(4) 0.3009(4) 0.0733(18) Uani 1 1 d .
H14A H 0.5134 0.0818 0.3408 0.110 Uiso 1 1 d R
H14B H 0.5565 0.0182 0.2916 0.110 Uiso 1 1 d R
O15 O 0.5993(5) 0.7436(4) 0.8129(4) 0.0700(17) Uani 1 1 d .
H15A H 0.6305 0.8010 0.8359 0.105 Uiso 1 1 d R
H15B H 0.6401 0.7044 0.8192 0.105 Uiso 1 1 d R
O16 O 0.6459(5) 0.0107(4) 0.4383(4) 0.0734(18) Uani 1 1 d .
H16A H 0.6220 -0.0485 0.4211 0.110 Uiso 1 1 d R
H16B H 0.6548 0.0334 0.4875 0.110 Uiso 1 1 d R
O17 O 0.4810(6) 0.8276(4) 0.1708(4) 0.088(2) Uani 1 1 d .
O18 O 0.3130(7) 0.3290(6) 0.9566(5) 0.117(3) Uani 1 1 d .
O19 O 0.2382(9) 0.3292(7) 0.0852(6) 0.148(4) Uani 1 1 d .
O20 O 0.2075(9) 0.5018(7) 0.1621(5) 0.138(3) Uani 1 1 d .
N1 N 0.1149(6) -0.0531(4) 0.2497(4) 0.0512(17) Uani 1 1 d .
N2 N -0.1593(7) -0.1417(7) 0.3748(5) 0.084(3) Uani 1 1 d .
N3 N -0.1449(7) -0.1533(7) 0.4546(6) 0.088(3) Uani 1 1 d .
N4 N 0.0152(8) -0.1590(6) 0.7040(5) 0.078(2) Uani 1 1 d .
N5 N 0.3137(5) 0.1301(4) 0.3463(4) 0.0437(15) Uani 1 1 d .
N6 N 0.4113(5) 0.1907(4) 0.6054(4) 0.0427(15) Uani 1 1 d .
N7 N 0.4394(5) 0.2405(4) 0.6858(4) 0.0446(16) Uani 1 1 d .
N8 N 0.4377(5) 0.5614(4) 0.7907(3) 0.0426(15) Uani 1 1 d .
N9 N 0.2028(6) 0.6394(5) 0.7052(4) 0.0593(19) Uani 1 1 d .
N10 N -0.1519(7) 0.5898(6) 0.4879(5) 0.073(2) Uani 1 1 d .
N11 N -0.1780(7) 0.5971(6) 0.4076(5) 0.076(2) Uani 1 1 d .
N12 N -0.1468(8) 0.6512(6) 0.1867(5) 0.083(3) Uani 1 1 d .
C1 C 0.0806(7) -0.0706(5) 0.3095(5) 0.051(2) Uani 1 1 d .
H1 H 0.1351 -0.0661 0.3591 0.061 Uiso 1 1 calc R
C2 C 0.0339(9) -0.0618(7) 0.1782(6) 0.073(3) Uani 1 1 d .
H2 H 0.0556 -0.0500 0.1348 0.088 Uiso 1 1 calc R
C3 C -0.0797(9) -0.0874(8) 0.1657(6) 0.081(3) Uani 1 1 d .
H3 H -0.1325 -0.0948 0.1148 0.097 Uiso 1 1 calc R
C4 C -0.1116(8) -0.1013(7) 0.2295(6) 0.076(3) Uani 1 1 d .
H4 H -0.1871 -0.1148 0.2237 0.091 Uiso 1 1 calc R
C5 C -0.0305(7) -0.0954(6) 0.3044(5) 0.054(2) Uani 1 1 d .
C6 C -0.0613(8) -0.1153(6) 0.3713(6) 0.055(2) Uani 1 1 d .
C7 C -0.0365(8) -0.1314(6) 0.4936(6) 0.059(2) Uani 1 1 d .
C8 C 0.0245(8) -0.1327(6) 0.5759(5) 0.054(2) Uani 1 1 d .
C9 C -0.0341(8) -0.1567(6) 0.6276(6) 0.065(2) Uani 1 1 d .
H9 H -0.1119 -0.1719 0.6069 0.077 Uiso 1 1 calc R
C10 C 0.1252(11) -0.1385(7) 0.7307(6) 0.081(3) Uani 1 1 d .
H10 H 0.1611 -0.1413 0.7839 0.097 Uiso 1 1 calc R
C11 C 0.1919(9) -0.1133(8) 0.6860(6) 0.082(3) Uani 1 1 d .
H11 H 0.2695 -0.0989 0.7086 0.098 Uiso 1 1 calc R
C12 C 0.1395(9) -0.1102(7) 0.6074(6) 0.071(3) Uani 1 1 d .
H12 H 0.1815 -0.0931 0.5755 0.085 Uiso 1 1 calc R
C13 C 0.3288(7) 0.3073(5) 0.4349(5) 0.057(2) Uani 1 1 d .
H13A H 0.3343 0.3668 0.4642 0.068 Uiso 1 1 calc R
C14 C 0.2901(8) 0.2860(5) 0.3513(5) 0.058(2) Uani 1 1 d .
H14 H 0.2699 0.3316 0.3235 0.070 Uiso 1 1 calc R
C15 C 0.2812(7) 0.1973(5) 0.3090(5) 0.052(2) Uani 1 1 d .
H15 H 0.2517 0.1833 0.2528 0.062 Uiso 1 1 calc R
C16 C 0.3509(6) 0.1501(5) 0.4270(4) 0.0419(18) Uani 1 1 d .
H16 H 0.3723 0.1036 0.4531 0.050 Uiso 1 1 calc R
C17 C 0.3595(6) 0.2374(5) 0.4743(4) 0.0412(18) Uani 1 1 d .
C18 C 0.3926(6) 0.2512(5) 0.5608(4) 0.0417(18) Uani 1 1 d .
C19 C 0.4349(6) 0.3249(5) 0.6826(4) 0.0423(18) Uani 1 1 d .
C20 C 0.4527(6) 0.4045(5) 0.7491(4) 0.0389(17) Uani 1 1 d .
C21 C 0.4910(9) 0.3981(6) 0.8281(5) 0.076(3) Uani 1 1 d .
H21 H 0.5095 0.3434 0.8410 0.091 Uiso 1 1 calc R
C22 C 0.5021(11) 0.4747(7) 0.8888(5) 0.099(4) Uani 1 1 d .
H22 H 0.5285 0.4722 0.9430 0.119 Uiso 1 1 calc R
C23 C 0.4728(9) 0.5551(6) 0.8672(5) 0.070(3) Uani 1 1 d .
H23 H 0.4782 0.6057 0.9076 0.084 Uiso 1 1 calc R
C24 C 0.4285(6) 0.4876(5) 0.7324(4) 0.0395(18) Uani 1 1 d .
H24 H 0.4051 0.4927 0.6787 0.047 Uiso 1 1 calc R
C25 C 0.1369(8) 0.6371(6) 0.6297(5) 0.059(2) Uani 1 1 d .
H25 H 0.1717 0.6550 0.5939 0.070 Uiso 1 1 calc R
C26 C 0.1512(9) 0.6161(6) 0.7551(6) 0.067(3) Uani 1 1 d .
H26 H 0.1945 0.6197 0.8084 0.081 Uiso 1 1 calc R
C27 C 0.0364(10) 0.5866(7) 0.7329(6) 0.081(3) Uani 1 1 d .
H27 H 0.0041 0.5686 0.7699 0.097 Uiso 1 1 calc R
C28 C -0.0300(9) 0.5840(6) 0.6550(6) 0.071(3) Uani 1 1 d .
H28 H -0.1076 0.5654 0.6385 0.085 Uiso 1 1 calc R
C29 C 0.0238(8) 0.6105(5) 0.6020(5) 0.057(2) Uani 1 1 d .
C30 C -0.0443(8) 0.6096(6) 0.5189(6) 0.056(2) Uani 1 1 d .
C31 C -0.0831(8) 0.6245(6) 0.3983(6) 0.059(2) Uani 1 1 d .
C32 C -0.0640(8) 0.6452(6) 0.3247(6) 0.057(2) Uani 1 1 d .
C33 C -0.1554(9) 0.6358(8) 0.2570(7) 0.085(3) Uani 1 1 d .
H33 H -0.2265 0.6179 0.2601 0.102 Uiso 1 1 calc R
C34 C -0.0444(10) 0.6749(8) 0.1832(7) 0.084(3) Uani 1 1 d .
H34 H -0.0367 0.6827 0.1342 0.101 Uiso 1 1 calc R
C35 C 0.0500(9) 0.6883(8) 0.2492(7) 0.080(3) Uani 1 1 d .
H35 H 0.1201 0.7085 0.2453 0.096 Uiso 1 1 calc R
C36 C 0.0413(9) 0.6717(7) 0.3227(6) 0.071(3) Uani 1 1 d .
H36 H 0.1044 0.6785 0.3678 0.085 Uiso 1 1 calc R
C37 C 0.3239(6) -0.0047(5) 0.0349(4) 0.0401(18) Uani 1 1 d .
C38 C 0.3384(6) 0.0779(5) 0.0082(4) 0.0435(19) Uani 1 1 d .
H38 H 0.3268 0.1319 0.0357 0.052 Uiso 1 1 calc R
C39 C 0.3700(6) 0.0800(5) -0.0592(4) 0.0426(18) Uani 1 1 d .
C40 C 0.3844(6) -0.0008(5) -0.1027(4) 0.0437(19) Uani 1 1 d .
H40 H 0.4045 0.0011 -0.1485 0.052 Uiso 1 1 calc R
C41 C 0.3685(6) -0.0844(5) -0.0773(4) 0.0436(18) Uani 1 1 d .
C42 C 0.3384(6) -0.0857(5) -0.0080(4) 0.0435(18) Uani 1 1 d .
H42 H 0.3280 -0.1412 0.0094 0.052 Uiso 1 1 calc R
C43 C 0.3020(7) -0.0055(5) 0.1124(4) 0.0444(19) Uani 1 1 d .
C44 C 0.3846(7) -0.1698(5) -0.1252(4) 0.048(2) Uani 1 1 d .
C45 C 0.3600(6) 0.6855(5) 0.5043(4) 0.0376(17) Uani 1 1 d .
C46 C 0.3553(6) 0.7668(5) 0.4738(4) 0.0373(17) Uani 1 1 d .
H46 H 0.3644 0.8242 0.5080 0.045 Uiso 1 1 calc R
C47 C 0.3368(6) 0.7602(5) 0.3924(4) 0.0366(17) Uani 1 1 d .
C48 C 0.3189(6) 0.6735(5) 0.3408(4) 0.0404(18) Uani 1 1 d .
H48 H 0.3085 0.6697 0.2862 0.049 Uiso 1 1 calc R
C49 C 0.3167(7) 0.5927(5) 0.3706(4) 0.046(2) Uani 1 1 d .
C50 C 0.3388(7) 0.5995(5) 0.4526(5) 0.048(2) Uani 1 1 d .
H50 H 0.3393 0.5457 0.4731 0.058 Uiso 1 1 calc R
C51 C 0.3842(7) 0.6917(6) 0.5938(4) 0.0463(19) Uani 1 1 d .
C52 C 0.3329(6) 0.8449(5) 0.3571(4) 0.0421(18) Uani 1 1 d .
O21 O 0.3378(15) 0.6699(9) 0.0091(8) 0.226(7) Uani 1 1 d .
O22 O 0.2291(15) 0.6931(9) 0.1255(9) 0.256(8) Uani 1 1 d .
O23 O 0.0344(17) 0.2125(15) 0.1542(12) 0.150(8) Uani 0.50 1 d P
O24 O 0.918(2) 0.887(2) 0.9571(13) 0.205(12) Uani 0.50 1 d 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'
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_1
_geom_angle_site_symmetry_3
O12 Cd1 O14 93.8(2) 1_545 .
O12 Cd1 O4 81.17(18) 1_545 .
O14 Cd1 O4 87.0(2) . .
O12 Cd1 N5 140.77(19) 1_545 .
O14 Cd1 N5 87.8(2) . .
O4 Cd1 N5 138.00(19) . .
O12 Cd1 N1 90.3(2) 1_545 .
O14 Cd1 N1 173.3(2) . .
O4 Cd1 N1 98.9(2) . .
N5 Cd1 N1 85.7(2) . .
O12 Cd1 O5 133.51(17) 1_545 .
O14 Cd1 O5 86.8(2) . .
O4 Cd1 O5 52.41(17) . .
N5 Cd1 O5 85.71(18) . .
N1 Cd1 O5 94.3(2) . .
O12 Cd1 O11 53.21(16) 1_545 1_545
O14 Cd1 O11 90.5(2) . 1_545
O4 Cd1 O11 134.05(17) . 1_545
N5 Cd1 O11 87.61(18) . 1_545
N1 Cd1 O11 87.7(2) . 1_545
O5 Cd1 O11 172.87(16) . 1_545
O7 Cd2 N8 135.9(2) 1_566 .
O7 Cd2 O15 83.9(2) 1_566 .
N8 Cd2 O15 80.6(2) . .
O7 Cd2 O9 137.05(19) 1_566 .
N8 Cd2 O9 86.52(18) . .
O15 Cd2 O9 100.1(2) . .
O7 Cd2 O10 82.35(19) 1_566 .
N8 Cd2 O10 140.27(19) . .
O15 Cd2 O10 96.7(2) . .
O9 Cd2 O10 54.70(18) . .
O7 Cd2 N9 96.4(2) 1_566 .
N8 Cd2 N9 93.4(2) . .
O15 Cd2 N9 171.3(2) . .
O9 Cd2 N9 85.6(2) . .
O10 Cd2 N9 92.0(2) . .
O7 Cd2 C51 109.9(2) 1_566 .
N8 Cd2 C51 113.5(2) . .
O15 Cd2 C51 100.7(2) . .
O9 Cd2 C51 27.1(2) . .
O10 Cd2 C51 27.6(2) . .
N9 Cd2 C51 87.4(2) . .
C6 O1 C7 103.0(7) . .
C19 O2 C18 102.7(5) . .
C30 O3 C31 101.7(7) . .
C43 O4 Cd1 98.9(4) . .
C43 O5 Cd1 86.8(4) . .
C39 O6 H6 109.5 . .
C44 O7 Cd2 105.3(5) . 1_544
C51 O9 Cd2 91.9(4) . .
C51 O10 Cd2 91.3(4) . .
C52 O11 Cd1 86.0(4) . 1_565
C52 O12 Cd1 99.6(4) . 1_565
C49 O13 H13 109.5 . .
Cd1 O14 H14A 100.0 . .
Cd1 O14 H14B 141.5 . .
H14A O14 H14B 117.2 . .
Cd2 O15 H15A 119.7 . .
Cd2 O15 H15B 122.4 . .
H15A O15 H15B 117.4 . .
H16A O16 H16B 117.1 . .
C1 N1 C2 116.1(8) . .
C1 N1 Cd1 120.0(6) . .
C2 N1 Cd1 123.9(6) . .
C6 N2 N3 106.9(8) . .
C7 N3 N2 106.4(7) . .
C10 N4 C9 116.4(9) . .
C16 N5 C15 118.0(6) . .
C16 N5 Cd1 121.9(5) . .
C15 N5 Cd1 120.1(5) . .
C18 N6 N7 106.1(5) . .
C19 N7 N6 106.2(6) . .
C23 N8 C24 119.0(6) . .
C23 N8 Cd2 123.6(5) . .
C24 N8 Cd2 117.2(4) . .
C26 N9 C25 116.3(8) . .
C26 N9 Cd2 121.3(7) . .
C25 N9 Cd2 122.2(6) . .
C30 N10 N11 106.8(8) . .
C31 N11 N10 105.5(8) . .
C34 N12 C33 117.5(9) . .
N1 C1 C5 125.1(8) . .
N1 C1 H1 117.5 . .
C5 C1 H1 117.5 . .
N1 C2 C3 123.9(9) . .
N1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C4 C3 C2 118.2(9) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 119.8(10) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C1 C5 C4 116.8(8) . .
C1 C5 C6 121.9(8) . .
C4 C5 C6 121.2(9) . .
N2 C6 O1 112.9(8) . .
N2 C6 C5 128.9(9) . .
O1 C6 C5 118.2(8) . .
N3 C7 O1 110.8(8) . .
N3 C7 C8 129.7(9) . .
O1 C7 C8 119.4(8) . .
C12 C8 C9 117.5(9) . .
C12 C8 C7 122.7(9) . .
C9 C8 C7 119.8(8) . .
N4 C9 C8 123.7(9) . .
N4 C9 H9 118.1 . .
C8 C9 H9 118.1 . .
N4 C10 C11 125.1(10) . .
N4 C10 H10 117.4 . .
C11 C10 H10 117.4 . .
C12 C11 C10 117.7(10) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 C8 119.5(10) . .
C11 C12 H12 120.3 . .
C8 C12 H12 120.3 . .
C14 C13 C17 118.3(7) . .
C14 C13 H13A 120.9 . .
C17 C13 H13A 120.9 . .
C15 C14 C13 120.1(7) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N5 C15 C14 122.2(7) . .
N5 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
N5 C16 C17 123.3(7) . .
N5 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C13 C17 C16 118.1(7) . .
C13 C17 C18 122.0(6) . .
C16 C17 C18 119.8(7) . .
N6 C18 O2 112.0(6) . .
N6 C18 C17 129.3(6) . .
O2 C18 C17 118.7(6) . .
N7 C19 O2 113.1(6) . .
N7 C19 C20 128.5(7) . .
O2 C19 C20 118.4(6) . .
C21 C20 C24 118.8(6) . .
C21 C20 C19 121.3(7) . .
C24 C20 C19 119.9(6) . .
C20 C21 C22 118.9(8) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C21 C22 C23 119.0(8) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N8 C23 C22 121.7(8) . .
N8 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
N8 C24 C20 122.5(6) . .
N8 C24 H24 118.7 . .
C20 C24 H24 118.7 . .
N9 C25 C29 124.8(9) . .
N9 C25 H25 117.6 . .
C29 C25 H25 117.6 . .
N9 C26 C27 123.7(9) . .
N9 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C26 C27 C28 119.3(9) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C29 117.5(10) . .
C27 C28 H28 121.2 . .
C29 C28 H28 121.2 . .
C25 C29 C28 118.5(9) . .
C25 C29 C30 122.5(8) . .
C28 C29 C30 119.0(9) . .
N10 C30 O3 112.9(8) . .
N10 C30 C29 127.4(9) . .
O3 C30 C29 119.7(8) . .
N11 C31 O3 113.0(8) . .
N11 C31 C32 127.4(9) . .
O3 C31 C32 119.5(8) . .
C36 C32 C33 120.2(10) . .
C36 C32 C31 121.3(8) . .
C33 C32 C31 118.5(9) . .
N12 C33 C32 123.0(10) . .
N12 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
N12 C34 C35 122.3(11) . .
N12 C34 H34 118.9 . .
C35 C34 H34 118.9 . .
C34 C35 C36 120.3(10) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C32 C36 C35 116.6(9) . .
C32 C36 H36 121.7 . .
C35 C36 H36 121.7 . .
C38 C37 C42 119.5(6) . .
C38 C37 C43 120.6(6) . .
C42 C37 C43 119.7(6) . .
C39 C38 C37 120.1(6) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
O6 C39 C38 118.3(6) . .
O6 C39 C40 120.9(6) . .
C38 C39 C40 120.8(7) . .
C41 C40 C39 119.7(7) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 119.2(7) . .
C40 C41 C44 118.5(7) . .
C42 C41 C44 122.3(7) . .
C37 C42 C41 120.7(7) . .
C37 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
O5 C43 O4 120.7(7) . .
O5 C43 C37 120.1(7) . .
O4 C43 C37 119.2(6) . .
O8 C44 O7 122.6(7) . .
O8 C44 C41 121.1(7) . .
O7 C44 C41 116.3(7) . .
C50 C45 C46 120.4(6) . .
C50 C45 C51 119.7(6) . .
C46 C45 C51 119.9(6) . .
C47 C46 C45 119.0(6) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C46 C47 C48 120.4(6) . .
C46 C47 C52 121.1(6) . .
C48 C47 C52 118.5(6) . .
C49 C48 C47 120.2(6) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
O13 C49 C50 118.0(6) . .
O13 C49 C48 122.4(6) . .
C50 C49 C48 119.6(6) . .
C45 C50 C49 120.3(6) . .
C45 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
O9 C51 O10 121.9(7) . .
O9 C51 C45 118.5(7) . .
O10 C51 C45 119.5(7) . .
O9 C51 Cd2 61.0(4) . .
O10 C51 Cd2 61.1(4) . .
C45 C51 Cd2 174.2(6) . .
O11 C52 O12 121.1(7) . .
O11 C52 C47 120.4(6) . .
O12 C52 C47 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.289(5) 1_545
Cd1 O14 2.294(6) .
Cd1 O4 2.320(5) .
Cd1 N5 2.345(6) .
Cd1 N1 2.378(7) .
Cd1 O5 2.580(5) .
Cd1 O11 2.581(5) 1_545
Cd2 O7 2.211(5) 1_566
Cd2 N8 2.306(6) .
Cd2 O15 2.338(6) .
Cd2 O9 2.381(5) .
Cd2 O10 2.382(5) .
Cd2 N9 2.427(8) .
Cd2 C51 2.720(7) .
O1 C6 1.369(10) .
O1 C7 1.392(10) .
O2 C19 1.358(8) .
O2 C18 1.360(8) .
O3 C30 1.350(10) .
O3 C31 1.368(10) .
O4 C43 1.254(9) .
O5 C43 1.249(8) .
O6 C39 1.374(8) .
O6 H6 0.8200 .
O7 C44 1.260(9) .
O7 Cd2 2.211(5) 1_544
O8 C44 1.246(9) .
O9 C51 1.241(9) .
O10 C51 1.262(9) .
O11 C52 1.259(8) .
O11 Cd1 2.581(5) 1_565
O12 C52 1.263(8) .
O12 Cd1 2.289(5) 1_565
O13 C49 1.359(8) .
O13 H13 0.8200 .
O14 H14A 0.8515 .
O14 H14B 0.8803 .
O15 H15A 0.8501 .
O15 H15B 0.8501 .
O16 H16A 0.8500 .
O16 H16B 0.8511 .
N1 C1 1.316(10) .
N1 C2 1.349(11) .
N2 C6 1.279(10) .
N2 N3 1.418(11) .
N3 C7 1.314(11) .
N4 C10 1.314(12) .
N4 C9 1.323(11) .
N5 C16 1.332(9) .
N5 C15 1.344(9) .
N6 C18 1.300(9) .
N6 N7 1.405(8) .
N7 C19 1.277(8) .
N8 C23 1.322(9) .
N8 C24 1.345(8) .
N9 C26 1.315(11) .
N9 C25 1.346(10) .
N10 C30 1.288(10) .
N10 N11 1.392(10) .
N11 C31 1.291(11) .
N12 C34 1.330(12) .
N12 C33 1.340(12) .
C1 C5 1.388(11) .
C1 H1 0.9300 .
C2 C3 1.387(13) .
C2 H2 0.9300 .
C3 C4 1.355(13) .
C3 H3 0.9300 .
C4 C5 1.401(12) .
C4 H4 0.9300 .
C5 C6 1.424(12) .
C7 C8 1.442(12) .
C8 C12 1.376(12) .
C8 C9 1.407(12) .
C9 H9 0.9300 .
C10 C11 1.383(14) .
C10 H10 0.9300 .
C11 C12 1.370(13) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.380(11) .
C13 C17 1.393(10) .
C13 H13A 0.9300 .
C14 C15 1.376(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.395(9) .
C16 H16 0.9300 .
C17 C18 1.436(10) .
C19 C20 1.463(9) .
C20 C21 1.367(10) .
C20 C24 1.382(9) .
C21 C22 1.392(12) .
C21 H21 0.9300 .
C22 C23 1.392(12) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C29 1.353(11) .
C25 H25 0.9300 .
C26 C27 1.381(13) .
C26 H26 0.9300 .
C27 C28 1.382(13) .
C27 H27 0.9300 .
C28 C29 1.395(12) .
C28 H28 0.9300 .
C29 C30 1.471(12) .
C31 C32 1.472(13) .
C32 C36 1.361(12) .
C32 C33 1.375(13) .
C33 H33 0.9300 .
C34 C35 1.370(13) .
C34 H34 0.9300 .
C35 C36 1.403(13) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.390(10) .
C37 C42 1.391(9) .
C37 C43 1.491(9) .
C38 C39 1.382(10) .
C38 H38 0.9300 .
C39 C40 1.395(9) .
C40 C41 1.391(10) .
C40 H40 0.9300 .
C41 C42 1.403(10) .
C41 C44 1.494(9) .
C42 H42 0.9300 .
C45 C50 1.379(10) .
C45 C46 1.407(9) .
C45 C51 1.512(9) .
C46 C47 1.378(9) .
C46 H46 0.9300 .
C47 C48 1.395(9) .
C47 C52 1.498(9) .
C48 C49 1.389(9) .
C48 H48 0.9300 .
C49 C50 1.384(10) .
C50 H50 0.9300 .
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
O12 Cd1 O4 C43 -176.3(5) 1_545
O14 Cd1 O4 C43 -81.9(5) .
N5 Cd1 O4 C43 1.4(7) .
N1 Cd1 O4 C43 94.8(5) .
O5 Cd1 O4 C43 6.3(5) .
O11 Cd1 O4 C43 -169.7(4) 1_545
O12 Cd1 O5 C43 -9.8(6) 1_545
O14 Cd1 O5 C43 82.4(5) .
O4 Cd1 O5 C43 -6.3(5) .
N5 Cd1 O5 C43 170.4(5) .
N1 Cd1 O5 C43 -104.3(5) .
O7 Cd2 O9 C51 -1.6(7) 1_566
N8 Cd2 O9 C51 -173.4(5) .
O15 Cd2 O9 C51 -93.6(5) .
O10 Cd2 O9 C51 -2.6(5) .
N9 Cd2 O9 C51 92.9(5) .
O7 Cd2 O10 C51 -176.8(5) 1_566
N8 Cd2 O10 C51 17.1(7) .
O15 Cd2 O10 C51 100.3(5) .
O9 Cd2 O10 C51 2.6(5) .
N9 Cd2 O10 C51 -80.6(5) .
O12 Cd1 N1 C1 67.6(6) 1_545
O4 Cd1 N1 C1 148.8(6) .
N5 Cd1 N1 C1 -73.3(6) .
O5 Cd1 N1 C1 -158.7(6) .
O11 Cd1 N1 C1 14.5(6) 1_545
O12 Cd1 N1 C2 -109.5(7) 1_545
O4 Cd1 N1 C2 -28.4(7) .
N5 Cd1 N1 C2 109.6(7) .
O5 Cd1 N1 C2 24.2(7) .
O11 Cd1 N1 C2 -162.6(7) 1_545
C6 N2 N3 C7 0.6(11) .
O12 Cd1 N5 C16 16.5(7) 1_545
O14 Cd1 N5 C16 -76.8(6) .
O4 Cd1 N5 C16 -159.8(5) .
N1 Cd1 N5 C16 101.7(6) .
O5 Cd1 N5 C16 -163.7(6) .
O11 Cd1 N5 C16 13.8(6) 1_545
O12 Cd1 N5 C15 -165.6(5) 1_545
O14 Cd1 N5 C15 101.1(6) .
O4 Cd1 N5 C15 18.1(7) .
N1 Cd1 N5 C15 -80.4(6) .
O5 Cd1 N5 C15 14.2(6) .
O11 Cd1 N5 C15 -168.3(6) 1_545
C18 N6 N7 C19 0.2(8) .
O7 Cd2 N8 C23 -3.0(8) 1_566
O15 Cd2 N8 C23 68.0(7) .
O9 Cd2 N8 C23 168.9(7) .
O10 Cd2 N8 C23 157.1(6) .
N9 Cd2 N8 C23 -105.7(7) .
C51 Cd2 N8 C23 165.6(7) .
O7 Cd2 N8 C24 -177.7(5) 1_566
O15 Cd2 N8 C24 -106.7(6) .
O9 Cd2 N8 C24 -5.8(5) .
O10 Cd2 N8 C24 -17.6(7) .
N9 Cd2 N8 C24 79.6(6) .
C51 Cd2 N8 C24 -9.1(6) .
O7 Cd2 N9 C26 -76.5(7) 1_566
N8 Cd2 N9 C26 60.4(7) .
O9 Cd2 N9 C26 146.6(7) .
O10 Cd2 N9 C26 -159.0(7) .
C51 Cd2 N9 C26 173.8(7) .
O7 Cd2 N9 C25 97.8(6) 1_566
N8 Cd2 N9 C25 -125.3(6) .
O9 Cd2 N9 C25 -39.1(6) .
O10 Cd2 N9 C25 15.3(6) .
C51 Cd2 N9 C25 -12.0(6) .
C30 N10 N11 C31 -2.5(10) .
C2 N1 C1 C5 -1.2(12) .
Cd1 N1 C1 C5 -178.5(6) .
C1 N1 C2 C3 0.2(13) .
Cd1 N1 C2 C3 177.4(7) .
N1 C2 C3 C4 2.4(16) .
C2 C3 C4 C5 -3.9(16) .
N1 C1 C5 C4 -0.4(12) .
N1 C1 C5 C6 178.7(8) .
C3 C4 C5 C1 3.0(14) .
C3 C4 C5 C6 -176.0(9) .
N3 N2 C6 O1 -0.1(11) .
N3 N2 C6 C5 179.2(9) .
C7 O1 C6 N2 -0.4(9) .
C7 O1 C6 C5 -179.8(7) .
C1 C5 C6 N2 -177.5(9) .
C4 C5 C6 N2 1.5(15) .
C1 C5 C6 O1 1.8(12) .
C4 C5 C6 O1 -179.3(8) .
N2 N3 C7 O1 -0.9(11) .
N2 N3 C7 C8 -178.7(9) .
C6 O1 C7 N3 0.8(9) .
C6 O1 C7 C8 178.9(7) .
N3 C7 C8 C12 178.0(9) .
O1 C7 C8 C12 0.3(12) .
N3 C7 C8 C9 -2.7(14) .
O1 C7 C8 C9 179.6(7) .
C10 N4 C9 C8 -1.0(14) .
C12 C8 C9 N4 -0.2(14) .
C7 C8 C9 N4 -179.5(9) .
C9 N4 C10 C11 1.5(16) .
N4 C10 C11 C12 -0.8(17) .
C10 C11 C12 C8 -0.5(15) .
C9 C8 C12 C11 0.9(13) .
C7 C8 C12 C11 -179.8(9) .
C17 C13 C14 C15 0.8(13) .
C16 N5 C15 C14 3.0(12) .
Cd1 N5 C15 C14 -175.0(6) .
C13 C14 C15 N5 -2.9(13) .
C15 N5 C16 C17 -1.1(11) .
Cd1 N5 C16 C17 176.8(6) .
C14 C13 C17 C16 1.0(12) .
C14 C13 C17 C18 -175.2(8) .
N5 C16 C17 C13 -0.9(12) .
N5 C16 C17 C18 175.4(7) .
N7 N6 C18 O2 -0.3(8) .
N7 N6 C18 C17 -179.0(7) .
C19 O2 C18 N6 0.3(8) .
C19 O2 C18 C17 179.1(7) .
C13 C17 C18 N6 171.5(8) .
C16 C17 C18 N6 -4.6(13) .
C13 C17 C18 O2 -7.1(11) .
C16 C17 C18 O2 176.7(7) .
N6 N7 C19 O2 -0.1(9) .
N6 N7 C19 C20 177.5(7) .
C18 O2 C19 N7 -0.1(8) .
C18 O2 C19 C20 -177.9(7) .
N7 C19 C20 C21 8.1(13) .
O2 C19 C20 C21 -174.5(8) .
N7 C19 C20 C24 -170.7(8) .
O2 C19 C20 C24 6.7(11) .
C24 C20 C21 C22 1.4(14) .
C19 C20 C21 C22 -177.4(9) .
C20 C21 C22 C23 0.5(17) .
C24 N8 C23 C22 0.9(14) .
Cd2 N8 C23 C22 -173.7(8) .
C21 C22 C23 N8 -1.8(18) .
C23 N8 C24 C20 1.2(12) .
Cd2 N8 C24 C20 176.1(6) .
C21 C20 C24 N8 -2.3(12) .
C19 C20 C24 N8 176.5(7) .
C26 N9 C25 C29 -1.8(12) .
Cd2 N9 C25 C29 -176.3(6) .
C25 N9 C26 C27 2.8(13) .
Cd2 N9 C26 C27 177.3(7) .
N9 C26 C27 C28 -2.4(15) .
C26 C27 C28 C29 1.0(14) .
N9 C25 C29 C28 0.5(13) .
N9 C25 C29 C30 179.7(8) .
C27 C28 C29 C25 -0.1(13) .
C27 C28 C29 C30 -179.4(8) .
N11 N10 C30 O3 2.8(10) .
N11 N10 C30 C29 -179.3(8) .
C31 O3 C30 N10 -1.9(9) .
C31 O3 C30 C29 180.0(7) .
C25 C29 C30 N10 -176.6(8) .
C28 C29 C30 N10 2.6(13) .
C25 C29 C30 O3 1.2(12) .
C28 C29 C30 O3 -179.5(8) .
N10 N11 C31 O3 1.4(10) .
N10 N11 C31 C32 -178.5(9) .
C30 O3 C31 N11 0.2(9) .
C30 O3 C31 C32 -179.9(7) .
N11 C31 C32 C36 -178.5(9) .
O3 C31 C32 C36 1.7(12) .
N11 C31 C32 C33 0.6(14) .
O3 C31 C32 C33 -179.2(8) .
C34 N12 C33 C32 1.3(17) .
C36 C32 C33 N12 0.3(16) .
C31 C32 C33 N12 -178.8(10) .
C33 N12 C34 C35 -3.4(16) .
N12 C34 C35 C36 3.8(17) .
C33 C32 C36 C35 0.0(14) .
C31 C32 C36 C35 179.1(9) .
C34 C35 C36 C32 -2.0(15) .
C42 C37 C38 C39 -1.8(11) .
C43 C37 C38 C39 173.3(7) .
C37 C38 C39 O6 -179.8(7) .
C37 C38 C39 C40 2.0(12) .
O6 C39 C40 C41 -179.2(7) .
C38 C39 C40 C41 -1.0(12) .
C39 C40 C41 C42 -0.1(12) .
C39 C40 C41 C44 -180.0(7) .
C38 C37 C42 C41 0.7(12) .
C43 C37 C42 C41 -174.5(7) .
C40 C41 C42 C37 0.3(12) .
C44 C41 C42 C37 -179.8(7) .
Cd1 O5 C43 O4 10.7(8) .
Cd1 O5 C43 C37 -167.5(7) .
Cd1 O4 C43 O5 -12.1(9) .
Cd1 O4 C43 C37 166.1(6) .
C38 C37 C43 O5 6.1(12) .
C42 C37 C43 O5 -178.8(7) .
C38 C37 C43 O4 -172.1(7) .
C42 C37 C43 O4 3.0(12) .
Cd2 O7 C44 O8 3.9(10) 1_544
Cd2 O7 C44 C41 -172.9(5) 1_544
C40 C41 C44 O8 -178.0(8) .
C42 C41 C44 O8 2.2(12) .
C40 C41 C44 O7 -1.1(11) .
C42 C41 C44 O7 179.0(8) .
C50 C45 C46 C47 -4.5(11) .
C51 C45 C46 C47 177.9(7) .
C45 C46 C47 C48 2.4(11) .
C45 C46 C47 C52 -178.9(7) .
C46 C47 C48 C49 1.7(11) .
C52 C47 C48 C49 -177.0(7) .
C47 C48 C49 O13 176.1(8) .
C47 C48 C49 C50 -3.7(12) .
C46 C45 C50 C49 2.5(12) .
C51 C45 C50 C49 -179.9(7) .
O13 C49 C50 C45 -178.2(8) .
C48 C49 C50 C45 1.6(12) .
Cd2 O9 C51 O10 4.8(9) .
Cd2 O9 C51 C45 -173.4(6) .
Cd2 O10 C51 O9 -4.7(9) .
Cd2 O10 C51 C45 173.3(6) .
C50 C45 C51 O9 4.2(11) .
C46 C45 C51 O9 -178.2(7) .
C50 C45 C51 O10 -173.9(8) .
C46 C45 C51 O10 3.7(11) .
O7 Cd2 C51 O9 178.8(5) 1_566
N8 Cd2 C51 O9 7.2(6) .
O15 Cd2 C51 O9 91.5(5) .
O10 Cd2 C51 O9 175.4(8) .
N9 Cd2 C51 O9 -85.4(5) .
O7 Cd2 C51 O10 3.4(5) 1_566
N8 Cd2 C51 O10 -168.2(5) .
O15 Cd2 C51 O10 -83.9(5) .
O9 Cd2 C51 O10 -175.4(8) .
N9 Cd2 C51 O10 99.2(5) .
Cd1 O11 C52 O12 2.4(7) 1_565
Cd1 O11 C52 C47 -176.6(6) 1_565
Cd1 O12 C52 O11 -2.7(8) 1_565
Cd1 O12 C52 C47 176.3(6) 1_565
C46 C47 C52 O11 -2.9(11) .
C48 C47 C52 O11 175.8(7) .
C46 C47 C52 O12 178.0(7) .
C48 C47 C52 O12 -3.3(11) .
