#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210501.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_7210501
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            'C72 H68 Cd4 N12 O33'
_chemical_formula_weight         2078.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.709(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.225(2)
_cell_length_b                   17.3202(18)
_cell_length_c                   21.869(2)
_cell_measurement_reflns_used    8496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.44
_cell_volume                     7872.2(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20385
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.774901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0294
_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)+(0.0354P)²+3.5765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                9702
_reflns_number_total             10861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00555j.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        7872.0(13)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7210501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 -0.20259(2) 0.37308(3) 0.452719(18) 0.04119(11) Uani 1 1 d .
Cd2 Cd 0.18854(2) 0.41073(3) 0.05830(2) 0.04659(12) Uani 1 1 d .
Cd3 Cd 0.18938(2) 0.25959(2) 0.293890(18) 0.04197(11) Uani 1 1 d .
Cd4 Cd 0.306451(19) 0.76244(2) 0.199195(18) 0.03790(10) Uani 1 1 d .
O1 O -0.1421(2) 0.2684(3) 0.39693(19) 0.0516(11) Uani 1 1 d .
O2 O -0.2036(2) 0.2449(2) 0.46378(19) 0.0532(11) Uani 1 1 d .
O3 O -0.2542(3) -0.0192(3) 0.5155(2) 0.0692(15) Uani 1 1 d .
O4 O -0.2234(2) -0.1180(3) 0.4680(2) 0.0612(12) Uani 1 1 d .
O5 O -0.0814(3) -0.0023(3) 0.3343(2) 0.0794(18) Uani 1 1 d .
O6 O 0.1327(2) 0.2904(2) 0.10568(19) 0.0487(11) Uani 1 1 d .
O7 O 0.2059(2) 0.2858(2) 0.0483(2) 0.0692(14) Uani 1 1 d .
O8 O 0.2794(2) 0.0380(3) -0.0225(2) 0.0609(13) Uani 1 1 d .
O9 O 0.2432(2) -0.0688(3) 0.0078(2) 0.0817(16) Uani 1 1 d .
O10 O 0.1035(2) 0.0042(2) 0.1544(2) 0.0591(12) Uani 1 1 d .
O11 O -0.00947(16) 0.5102(2) 0.25847(15) 0.0356(8) Uani 1 1 d .
O12 O 0.1984(2) 0.3886(2) 0.2761(2) 0.0585(13) Uani 1 1 d .
O13 O 0.14325(19) 0.3687(3) 0.34953(17) 0.0477(10) Uani 1 1 d .
O14 O 0.2655(2) 0.6504(3) 0.2329(2) 0.0540(11) Uani 1 1 d .
O15 O 0.2348(2) 0.7501(2) 0.27883(17) 0.0521(10) Uani 1 1 d .
O16 O 0.0892(3) 0.6406(3) 0.4102(3) 0.100(2) Uani 1 1 d .
O17 O 0.36026(19) 0.8738(3) 0.14353(18) 0.0504(10) Uani 1 1 d .
O18 O 0.3022(2) 0.89115(19) 0.21449(18) 0.0486(11) Uani 1 1 d .
O19 O 0.2313(2) 1.1507(3) 0.2605(2) 0.0517(11) Uani 1 1 d .
O20 O 0.2646(2) 1.2525(3) 0.21825(18) 0.0564(11) Uani 1 1 d .
O21 O 0.4176(2) 1.1527(3) 0.0929(2) 0.0658(14) Uani 1 1 d .
O22 O 0.05017(19) 0.8175(3) 0.1883(2) 0.0619(12) Uani 1 1 d .
O23 O 0.5000 0.6398(3) 0.0000 0.0372(12) Uani 1 2 d S
O24 O 0.0000 0.1374(3) 0.5000 0.0396(12) Uani 1 2 d S
O25 O -0.11149(19) 0.3824(2) 0.53419(17) 0.0527(11) Uani 1 1 d .
H25A H -0.0805 0.3513 0.5344 0.079 Uiso 1 1 d R
H25B H -0.1306 0.3810 0.5648 0.079 Uiso 1 1 d R
O26 O -0.2863(2) 0.3545(3) 0.36706(19) 0.0678(12) Uani 1 1 d .
H26A H -0.2731 0.3813 0.3396 0.102 Uiso 1 1 d R
H26B H -0.3269 0.3493 0.3625 0.102 Uiso 1 1 d R
O27 O 0.1015(2) 0.3997(3) -0.02823(19) 0.0610(12) Uani 1 1 d .
H27A H 0.0971 0.3962 -0.0676 0.092 Uiso 1 1 d R
H27B H 0.0781 0.3641 -0.0179 0.092 Uiso 1 1 d R
O28 O 0.27555(19) 0.2743(2) 0.37650(18) 0.0627(12) Uani 1 1 d .
H28A H 0.2752 0.2403 0.4044 0.094 Uiso 1 1 d R
H28B H 0.2647 0.3198 0.3847 0.094 Uiso 1 1 d R
O29 O 0.09639(17) 0.2600(3) 0.21571(16) 0.0503(9) Uani 1 1 d .
H29A H 0.1091 0.2650 0.1815 0.075 Uiso 1 1 d R
H29B H 0.0740 0.2967 0.2259 0.075 Uiso 1 1 d R
O30 O 0.39419(17) 0.7551(3) 0.28212(16) 0.0484(9) Uani 1 1 d .
H30A H 0.3815 0.7565 0.3165 0.073 Uiso 1 1 d R
H30B H 0.4128 0.7951 0.2718 0.073 Uiso 1 1 d R
O31 O 0.2563(2) 0.3981(3) 0.1628(2) 0.0736(13) Uani 1 1 d .
H31A H 0.2788 0.4157 0.1966 0.110 Uiso 1 1 d R
H31B H 0.2759 0.3786 0.1362 0.110 Uiso 1 1 d R
O32 O 0.3030(4) 0.1879(4) 0.4824(3) 0.129(3) Uani 1 1 d .
O33 O 0.1973(3) 0.9412(3) 0.2627(2) 0.0930(17) Uani 1 1 d .
O34 O 0.3976(4) 0.3060(6) 0.5129(4) 0.217(5) Uani 1 1 d .
N1 N -0.1512(2) 0.4616(3) 0.3980(2) 0.0419(12) Uani 1 1 d .
N2 N -0.0270(2) 0.3881(3) 0.2779(2) 0.0454(13) Uani 1 1 d .
N3 N 0.0139(2) 0.3918(2) 0.2346(2) 0.0411(12) Uani 1 1 d .
N4 N 0.1296(2) 0.4883(3) 0.1129(2) 0.0435(13) Uani 1 1 d .
N5 N 0.3551(2) 0.6782(3) 0.1388(2) 0.0414(12) Uani 1 1 d .
N6 N 0.4792(2) 0.7588(3) 0.0213(2) 0.0482(11) Uani 1 1 d .
N7 N 0.1376(2) 0.1748(3) 0.3528(2) 0.0433(12) Uani 1 1 d .
N8 N 0.0193(2) 0.2573(3) 0.4778(2) 0.0460(11) Uani 1 1 d .
N9 N 0.2151(2) 0.7821(2) 0.12137(19) 0.0431(11) Uani 1 1 d .
N10 N -0.0084(3) 0.8558(4) 0.1003(3) 0.0893(19) Uani 1 1 d .
N11 N -0.0462(3) 0.8583(4) 0.1465(3) 0.0882(19) Uani 1 1 d .
C53 C -0.0969(4) 0.8058(5) 0.3255(4) 0.079(2) Uani 1 1 d .
H53 H -0.1387 0.7992 0.3315 0.095 Uiso 1 1 calc R
C1 C -0.1098(3) 0.4386(3) 0.3631(2) 0.0413(14) Uani 1 1 d .
H1 H -0.1009 0.3862 0.3611 0.050 Uiso 1 1 calc R
C2 C -0.1638(3) 0.5372(4) 0.3994(3) 0.0455(16) Uani 1 1 d .
H2 H -0.1938 0.5539 0.4220 0.055 Uiso 1 1 calc R
C3 C -0.1343(3) 0.5909(4) 0.3689(3) 0.0554(16) Uani 1 1 d .
H3 H -0.1430 0.6432 0.3722 0.067 Uiso 1 1 calc R
C4 C -0.0923(3) 0.5670(3) 0.3340(3) 0.0496(15) Uani 1 1 d .
H4 H -0.0720 0.6027 0.3127 0.059 Uiso 1 1 calc R
C5 C -0.0800(3) 0.4894(3) 0.3303(2) 0.0342(12) Uani 1 1 d .
C6 C -0.0391(2) 0.4584(3) 0.2899(2) 0.0349(12) Uani 1 1 d .
C7 C 0.0222(2) 0.4638(3) 0.2248(2) 0.0344(12) Uani 1 1 d .
C8 C 0.0594(3) 0.5008(3) 0.1843(2) 0.0348(13) Uani 1 1 d .
C9 C 0.0665(3) 0.5793(3) 0.1848(3) 0.0448(14) Uani 1 1 d .
H9 H 0.0455 0.6102 0.2091 0.054 Uiso 1 1 calc R
C10 C 0.1059(3) 0.6119(3) 0.1483(3) 0.0519(15) Uani 1 1 d .
H10 H 0.1108 0.6652 0.1467 0.062 Uiso 1 1 calc R
C11 C 0.1376(3) 0.5637(3) 0.1143(2) 0.0440(14) Uani 1 1 d .
H11 H 0.1657 0.5853 0.0916 0.053 Uiso 1 1 calc R
C12 C 0.0911(3) 0.4559(3) 0.1477(2) 0.0404(13) Uani 1 1 d .
H12 H 0.0858 0.4026 0.1472 0.048 Uiso 1 1 calc R
C13 C 0.1692(2) 0.1669(3) 0.0797(2) 0.0321(11) Uani 1 1 d .
C14 C 0.2065(3) 0.1259(3) 0.0457(2) 0.0365(12) Uani 1 1 d .
H14 H 0.2306 0.1522 0.0214 0.044 Uiso 1 1 calc R
C15 C 0.2082(2) 0.0470(3) 0.0477(2) 0.0324(12) Uani 1 1 d .
C16 C 0.1720(3) 0.0070(3) 0.0838(2) 0.0387(13) Uani 1 1 d .
H16 H 0.1728 -0.0466 0.0850 0.046 Uiso 1 1 calc R
C17 C 0.1349(3) 0.0479(3) 0.1177(3) 0.0399(14) Uani 1 1 d .
C18 C 0.1330(2) 0.1272(3) 0.1149(2) 0.0351(12) Uani 1 1 d .
H18 H 0.1070 0.1542 0.1370 0.042 Uiso 1 1 calc R
C19 C 0.1683(3) 0.2521(3) 0.0775(2) 0.0414(13) Uani 1 1 d .
C20 C 0.2464(3) 0.0032(4) 0.0089(3) 0.0432(15) Uani 1 1 d .
C21 C 0.0675(3) 0.0442(4) 0.1915(3) 0.0592(19) Uani 1 1 d .
H21A H 0.0931 0.0851 0.2134 0.089 Uiso 1 1 calc R
H21B H 0.0553 0.0092 0.2212 0.089 Uiso 1 1 calc R
H21C H 0.0296 0.0654 0.1655 0.089 Uiso 1 1 calc R
C22 C -0.1621(2) 0.1373(3) 0.4192(2) 0.0330(11) Uani 1 1 d .
C23 C -0.1951(2) 0.0860(3) 0.4494(2) 0.0372(14) Uani 1 1 d .
H23 H -0.2218 0.1047 0.4748 0.045 Uiso 1 1 calc R
C24 C -0.1891(3) 0.0077(3) 0.4425(3) 0.0371(13) Uani 1 1 d .
C25 C -0.1523(3) -0.0207(4) 0.4032(3) 0.0462(16) Uani 1 1 d .
H25 H -0.1501 -0.0736 0.3965 0.055 Uiso 1 1 calc R
C26 C -0.1176(3) 0.0314(4) 0.3726(3) 0.0461(15) Uani 1 1 d .
C27 C -0.1242(2) 0.1080(3) 0.3798(2) 0.0378(12) Uani 1 1 d .
H27 H -0.1029 0.1419 0.3580 0.045 Uiso 1 1 calc R
C28 C -0.1693(3) 0.2210(3) 0.4266(2) 0.0387(13) Uani 1 1 d .
C29 C -0.2238(3) -0.0474(3) 0.4772(3) 0.0422(14) Uani 1 1 d .
C30 C -0.0637(4) 0.0441(5) 0.2895(4) 0.085(3) Uani 1 1 d .
H30' H -0.1001 0.0738 0.2692 0.128 Uiso 1 1 calc R
H30" H -0.0488 0.0125 0.2593 0.128 Uiso 1 1 calc R
H30C H -0.0299 0.0782 0.3089 0.128 Uiso 1 1 calc R
C31 C 0.0974(3) 0.2002(3) 0.3885(3) 0.0440(14) Uani 1 1 d .
H31 H 0.0885 0.2528 0.3884 0.053 Uiso 1 1 calc R
C32 C 0.1475(3) 0.0988(4) 0.3519(3) 0.0476(16) Uani 1 1 d .
H32 H 0.1744 0.0797 0.3268 0.057 Uiso 1 1 calc R
C33 C 0.1197(3) 0.0475(4) 0.3865(3) 0.0533(16) Uani 1 1 d .
H33 H 0.1282 -0.0050 0.3847 0.064 Uiso 1 1 calc R
C34 C 0.0794(3) 0.0740(4) 0.4235(3) 0.0523(16) Uani 1 1 d .
H34 H 0.0598 0.0400 0.4468 0.063 Uiso 1 1 calc R
C35 C 0.0686(3) 0.1528(4) 0.4253(2) 0.0392(14) Uani 1 1 d .
C36 C 0.0284(3) 0.1855(4) 0.4667(2) 0.0384(13) Uani 1 1 d .
C37 C 0.3960(3) 0.7034(3) 0.1049(2) 0.0393(13) Uani 1 1 d .
H37 H 0.4037 0.7562 0.1039 0.047 Uiso 1 1 calc R
C38 C 0.3453(3) 0.6012(4) 0.1402(3) 0.0441(15) Uani 1 1 d .
H38 H 0.3164 0.5824 0.1634 0.053 Uiso 1 1 calc R
C39 C 0.3754(3) 0.5505(3) 0.1093(3) 0.0485(15) Uani 1 1 d .
H39 H 0.3685 0.4978 0.1129 0.058 Uiso 1 1 calc R
C40 C 0.4165(3) 0.5763(3) 0.0726(3) 0.0442(14) Uani 1 1 d .
H40 H 0.4362 0.5420 0.0496 0.053 Uiso 1 1 calc R
C41 C 0.4278(2) 0.6555(3) 0.0710(2) 0.0355(13) Uani 1 1 d .
C42 C 0.4689(3) 0.6877(3) 0.0320(2) 0.0362(13) Uani 1 1 d .
C43 C 0.1614(3) 0.8009(3) 0.1414(3) 0.0484(14) Uani 1 1 d .
H43 H 0.1634 0.8044 0.1841 0.058 Uiso 1 1 calc R
C44 C 0.2124(3) 0.7792(4) 0.0606(3) 0.0584(18) Uani 1 1 d .
H44 H 0.2499 0.7681 0.0464 0.070 Uiso 1 1 calc R
C45 C 0.1556(4) 0.7921(4) 0.0165(3) 0.073(2) Uani 1 1 d .
H45 H 0.1548 0.7876 -0.0261 0.087 Uiso 1 1 calc R
C46 C 0.1010(3) 0.8116(4) 0.0376(3) 0.0718(19) Uani 1 1 d .
H46 H 0.0630 0.8220 0.0093 0.086 Uiso 1 1 calc R
C47 C 0.1026(3) 0.8156(4) 0.1011(3) 0.0512(14) Uani 1 1 d .
C48 C 0.0461(3) 0.8319(3) 0.1269(3) 0.0526(15) Uani 1 1 d .
C49 C -0.0102(3) 0.8361(4) 0.1959(4) 0.0649(18) Uani 1 1 d .
C50 C -0.0237(3) 0.8241(5) 0.2595(4) 0.073(2) Uani 1 1 d .
C51 C 0.0259(4) 0.8214(6) 0.3104(4) 0.105(3) Uani 1 1 d .
H51 H 0.0682 0.8263 0.3053 0.126 Uiso 1 1 calc R
N12 N 0.0131(4) 0.8118(6) 0.3682(4) 0.140(3) Uani 1 1 d .
C52 C -0.0479(5) 0.8029(6) 0.3743(5) 0.116(4) Uani 1 1 d .
H52 H -0.0563 0.7944 0.4139 0.139 Uiso 1 1 calc R
C54 C -0.0863(3) 0.8184(5) 0.2672(4) 0.092(3) Uani 1 1 d .
H54 H -0.1205 0.8229 0.2333 0.111 Uiso 1 1 calc R
C55 C 0.1980(2) 0.6270(3) 0.3046(2) 0.0353(12) Uani 1 1 d .
C56 C 0.2018(2) 0.5480(3) 0.2959(2) 0.0309(12) Uani 1 1 d .
H56 H 0.2273 0.5282 0.2696 0.037 Uiso 1 1 calc R
C57 C 0.1671(2) 0.4988(3) 0.3269(2) 0.0344(12) Uani 1 1 d .
C58 C 0.1283(3) 0.5278(3) 0.3657(2) 0.0405(13) Uani 1 1 d .
H58 H 0.1048 0.4948 0.3861 0.049 Uiso 1 1 calc R
C59 C 0.1254(3) 0.6068(4) 0.3732(3) 0.0502(17) Uani 1 1 d .
C60 C 0.1599(3) 0.6569(4) 0.3430(3) 0.0479(17) Uani 1 1 d .
H60 H 0.1574 0.7099 0.3485 0.057 Uiso 1 1 calc R
C61 C 0.2356(3) 0.6796(3) 0.2704(3) 0.0380(13) Uani 1 1 d .
C62 C 0.1697(2) 0.4131(3) 0.3179(2) 0.0392(12) Uani 1 1 d .
C63 C 0.0604(4) 0.5977(6) 0.4495(4) 0.096(3) Uani 1 1 d .
H63A H 0.0308 0.5618 0.4255 0.144 Uiso 1 1 calc R
H63B H 0.0374 0.6314 0.4722 0.144 Uiso 1 1 calc R
H63C H 0.0926 0.5700 0.4783 0.144 Uiso 1 1 calc R
C64 C 0.3376(2) 1.0043(3) 0.1697(2) 0.0338(11) Uani 1 1 d .
C65 C 0.3028(2) 1.0514(3) 0.2006(2) 0.0338(12) Uani 1 1 d .
H65 H 0.2770 1.0298 0.2258 0.041 Uiso 1 1 calc R
C66 C 0.3055(2) 1.1307(3) 0.1947(2) 0.0342(12) Uani 1 1 d .
C67 C 0.3445(3) 1.1620(4) 0.1580(3) 0.0399(14) Uani 1 1 d .
H67 H 0.3466 1.2154 0.1539 0.048 Uiso 1 1 calc R
C68 C 0.3802(3) 1.1155(3) 0.1276(3) 0.0431(14) Uani 1 1 d .
C69 C 0.3773(2) 1.0358(3) 0.1330(2) 0.0371(12) Uani 1 1 d .
H69 H 0.4016 1.0041 0.1124 0.045 Uiso 1 1 calc R
C70 C 0.3335(2) 0.9176(3) 0.1754(2) 0.0360(12) Uani 1 1 d .
C71 C 0.2648(3) 1.1814(4) 0.2266(3) 0.0401(14) Uani 1 1 d .
C72 C 0.4388(3) 1.1107(5) 0.0462(3) 0.070(2) Uani 1 1 d .
H72A H 0.4687 1.0718 0.0651 0.105 Uiso 1 1 calc R
H72B H 0.4596 1.1449 0.0220 0.105 Uiso 1 1 calc R
H72C H 0.4026 1.0865 0.0196 0.105 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_1
_geom_angle_site_symmetry_3
O2 Cd1 O3 140.99(15) . 4_456
O2 Cd1 O26 85.83(16) . .
O3 Cd1 O26 94.06(19) 4_456 .
O2 Cd1 N1 136.11(15) . .
O3 Cd1 N1 82.91(16) 4_456 .
O26 Cd1 N1 92.15(16) . .
O2 Cd1 O25 90.62(15) . .
O3 Cd1 O25 91.89(17) 4_456 .
O26 Cd1 O25 173.82(15) . .
N1 Cd1 O25 86.91(15) . .
O2 Cd1 O4 88.05(14) . 4_456
O3 Cd1 O4 53.02(15) 4_456 4_456
O26 Cd1 O4 94.58(15) . 4_456
N1 Cd1 O4 135.74(15) . 4_456
O25 Cd1 O4 90.35(14) . 4_456
O7 Cd2 O9 87.05(16) . 4
O7 Cd2 N4 137.22(16) . .
O9 Cd2 N4 135.71(16) 4 .
O7 Cd2 O27 87.77(18) . .
O9 Cd2 O27 89.95(17) 4 .
N4 Cd2 O27 92.48(17) . .
O7 Cd2 O31 85.79(17) . .
O9 Cd2 O31 106.17(18) 4 .
N4 Cd2 O31 81.22(17) . .
O27 Cd2 O31 162.27(14) . .
O7 Cd2 O8 140.86(16) . 4
O9 Cd2 O8 53.82(15) 4 4
N4 Cd2 O8 81.90(16) . 4
O27 Cd2 O8 92.23(15) . 4
O31 Cd2 O8 103.16(15) . 4
O7 Cd2 C20 114.03(17) . 4
O9 Cd2 C20 26.98(17) 4 4
N4 Cd2 C20 108.73(18) . 4
O27 Cd2 C20 90.87(16) . 4
O31 Cd2 C20 106.83(16) . 4
O8 Cd2 C20 26.84(17) 4 4
O19 Cd3 O12 134.96(15) 1_545 .
O19 Cd3 O28 92.49(16) 1_545 .
O12 Cd3 O28 86.83(16) . .
O19 Cd3 O29 95.48(16) 1_545 .
O12 Cd3 O29 87.70(17) . .
O28 Cd3 O29 172.03(15) . .
O19 Cd3 N7 85.15(15) 1_545 .
O12 Cd3 N7 139.88(16) . .
O28 Cd3 N7 91.39(17) . .
O29 Cd3 N7 89.06(17) . .
O19 Cd3 O20 53.63(14) 1_545 1_545
O12 Cd3 O20 81.34(14) . 1_545
O28 Cd3 O20 90.71(14) . 1_545
O29 Cd3 O20 94.20(13) . 1_545
N7 Cd3 O20 138.78(16) . 1_545
O19 Cd3 O13 169.75(14) 1_545 .
O12 Cd3 O13 53.81(13) . .
O28 Cd3 O13 82.21(13) . .
O29 Cd3 O13 89.88(14) . .
N7 Cd3 O13 86.22(15) . .
O20 Cd3 O13 134.78(13) 1_545 .
O19 Cd3 C71 26.71(17) 1_545 1_545
O12 Cd3 C71 108.26(16) . 1_545
O28 Cd3 C71 91.05(15) . 1_545
O29 Cd3 C71 96.17(15) . 1_545
N7 Cd3 C71 111.85(18) . 1_545
O20 Cd3 C71 26.95(15) 1_545 1_545
O13 Cd3 C71 160.95(15) . 1_545
O19 Cd3 C62 161.26(15) 1_545 .
O12 Cd3 C62 27.15(14) . .
O28 Cd3 C62 82.58(15) . .
O29 Cd3 C62 89.92(16) . .
N7 Cd3 C62 112.93(16) . .
O20 Cd3 C62 108.16(14) 1_545 .
O13 Cd3 C62 26.71(13) . .
C71 Cd3 C62 134.87(17) 1_545 .
O18 Cd4 O14 138.95(15) . .
O18 Cd4 O30 89.29(16) . .
O14 Cd4 O30 89.97(16) . .
O18 Cd4 N9 84.96(15) . .
O14 Cd4 N9 92.52(16) . .
O30 Cd4 N9 173.60(15) . .
O18 Cd4 N5 137.16(15) . .
O14 Cd4 N5 83.89(15) . .
O30 Cd4 N5 91.78(16) . .
N9 Cd4 N5 94.35(16) . .
O18 Cd4 O15 86.23(13) . .
O14 Cd4 O15 52.73(14) . .
O30 Cd4 O15 87.54(12) . .
N9 Cd4 O15 89.28(14) . .
N5 Cd4 O15 136.61(15) . .
C28 O2 Cd1 103.6(3) . .
C29 O3 Cd1 100.3(4) . 4_446
C29 O4 Cd1 85.7(3) . 4_446
C30 O5 C26 116.9(5) . .
C19 O7 Cd2 105.5(4) . .
C20 O8 Cd2 88.0(4) . 4_545
C20 O9 Cd2 97.3(4) . 4_545
C17 O10 C21 117.0(5) . .
C7 O11 C6 102.4(4) . .
C62 O12 Cd3 97.8(3) . .
C62 O13 Cd3 86.1(3) . .
C61 O14 Cd4 98.3(4) . .
C61 O15 Cd4 87.3(3) . .
C59 O16 C63 121.3(6) . .
C70 O18 Cd4 102.4(3) . .
C71 O19 Cd3 98.4(4) . 1_565
C71 O20 Cd3 86.4(3) . 1_565
C68 O21 C72 117.9(5) . .
C48 O22 C49 101.9(5) . .
C42 O23 C42 103.7(6) . 2_655
C36 O24 C36 102.4(7) . 2_556
Cd1 O25 H25A 118.5 . .
Cd1 O25 H25B 98.3 . .
H25A O25 H25B 118.0 . .
Cd1 O26 H26A 100.7 . .
Cd1 O26 H26B 134.2 . .
H26A O26 H26B 116.4 . .
Cd2 O27 H27A 136.3 . .
Cd2 O27 H27B 104.4 . .
H27A O27 H27B 105.6 . .
Cd3 O28 H28A 111.4 . .
Cd3 O28 H28B 93.6 . .
H28A O28 H28B 116.6 . .
Cd3 O29 H29A 105.9 . .
Cd3 O29 H29B 104.2 . .
H29A O29 H29B 116.6 . .
Cd4 O30 H30A 110.0 . .
Cd4 O30 H30B 95.2 . .
H30A O30 H30B 117.4 . .
Cd2 O31 H31A 153.8 . .
Cd2 O31 H31B 70.9 . .
H31A O31 H31B 117.9 . .
C1 N1 C2 117.5(5) . .
C1 N1 Cd1 121.6(4) . .
C2 N1 Cd1 120.9(4) . .
C6 N2 N3 105.6(4) . .
C7 N3 N2 106.4(4) . .
C11 N4 C12 119.3(5) . .
C11 N4 Cd2 120.4(3) . .
C12 N4 Cd2 120.1(4) . .
C37 N5 C38 117.3(5) . .
C37 N5 Cd4 121.6(4) . .
C38 N5 Cd4 121.0(4) . .
C42 N6 N6 105.9(3) . 2_655
C32 N7 C31 116.9(5) . .
C32 N7 Cd3 120.8(4) . .
C31 N7 Cd3 122.3(4) . .
C36 N8 N8 105.3(3) . 2_556
C44 N9 C43 118.2(5) . .
C44 N9 Cd4 126.1(4) . .
C43 N9 Cd4 115.7(3) . .
C48 N10 N11 106.4(6) . .
C49 N11 N10 105.8(6) . .
C52 C53 C54 120.5(8) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
N1 C1 C5 122.4(5) . .
N1 C1 H1 118.8 . .
C5 C1 H1 118.8 . .
N1 C2 C3 122.9(5) . .
N1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 119.1(6) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.2(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C1 C5 C4 118.9(5) . .
C1 C5 C6 118.4(5) . .
C4 C5 C6 122.6(5) . .
N2 C6 O11 113.0(4) . .
N2 C6 C5 129.8(5) . .
O11 C6 C5 117.1(5) . .
N3 C7 O11 112.5(4) . .
N3 C7 C8 130.1(5) . .
O11 C7 C8 117.4(5) . .
C9 C8 C12 119.9(5) . .
C9 C8 C7 120.5(5) . .
C12 C8 C7 119.5(5) . .
C8 C9 C10 118.6(5) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 118.6(5) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N4 C11 C10 122.6(5) . .
N4 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
N4 C12 C8 120.9(5) . .
N4 C12 H12 119.5 . .
C8 C12 H12 119.5 . .
C18 C13 C14 119.2(5) . .
C18 C13 C19 120.8(4) . .
C14 C13 C19 120.0(5) . .
C15 C14 C13 120.6(5) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.1(5) . .
C14 C15 C20 120.2(5) . .
C16 C15 C20 119.6(5) . .
C17 C16 C15 119.3(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
O10 C17 C18 124.2(5) . .
O10 C17 C16 115.5(5) . .
C18 C17 C16 120.2(5) . .
C17 C18 C13 120.5(4) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
O6 C19 O7 120.6(6) . .
O6 C19 C13 121.0(5) . .
O7 C19 C13 118.3(5) . .
O8 C20 O9 120.9(5) . .
O8 C20 C15 120.2(6) . .
O9 C20 C15 119.0(5) . .
O8 C20 Cd2 65.2(3) . 4_545
O9 C20 Cd2 55.7(3) . 4_545
C15 C20 Cd2 174.6(4) . 4_545
O10 C21 H21A 109.5 . .
O10 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O10 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 118.4(5) . .
C23 C22 C28 120.6(5) . .
C27 C22 C28 121.0(5) . .
C24 C23 C22 121.1(5) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C23 120.1(5) . .
C25 C24 C29 119.4(5) . .
C23 C24 C29 120.5(5) . .
C24 C25 C26 119.1(6) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 O5 124.9(5) . .
C27 C26 C25 119.8(5) . .
O5 C26 C25 115.2(5) . .
C26 C27 C22 121.3(5) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
O1 C28 O2 120.2(5) . .
O1 C28 C22 121.2(5) . .
O2 C28 C22 118.6(5) . .
O4 C29 O3 120.9(5) . .
O4 C29 C24 121.7(5) . .
O3 C29 C24 117.4(5) . .
O5 C30 H30' 109.5 . .
O5 C30 H30" 109.5 . .
H30' C30 H30" 109.5 . .
O5 C30 H30C 109.5 . .
H30' C30 H30C 109.5 . .
H30" C30 H30C 109.5 . .
N7 C31 C35 123.7(6) . .
N7 C31 H31 118.1 . .
C35 C31 H31 118.1 . .
N7 C32 C33 122.9(6) . .
N7 C32 H32 118.5 . .
C33 C32 H32 118.5 . .
C34 C33 C32 119.8(6) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 118.2(6) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
C31 C35 C34 118.4(5) . .
C31 C35 C36 120.6(6) . .
C34 C35 C36 121.0(5) . .
N8 C36 O24 113.5(5) . .
N8 C36 C35 127.8(5) . .
O24 C36 C35 118.5(6) . .
N5 C37 C41 123.4(5) . .
N5 C37 H37 118.3 . .
C41 C37 H37 118.3 . .
C39 C38 N5 122.8(5) . .
C39 C38 H38 118.6 . .
N5 C38 H38 118.6 . .
C38 C39 C40 120.3(6) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C41 117.8(5) . .
C39 C40 H40 121.1 . .
C41 C40 H40 121.1 . .
C37 C41 C40 118.3(5) . .
C37 C41 C42 120.2(5) . .
C40 C41 C42 121.3(5) . .
N6 C42 O23 112.2(5) . .
N6 C42 C41 128.5(5) . .
O23 C42 C41 119.2(5) . .
N9 C43 C47 123.3(5) . .
N9 C43 H43 118.3 . .
C47 C43 H43 118.3 . .
N9 C44 C45 122.8(6) . .
N9 C44 H44 118.6 . .
C45 C44 H44 118.6 . .
C46 C45 C44 118.3(6) . .
C46 C45 H45 120.9 . .
C44 C45 H45 120.9 . .
C45 C46 C47 120.1(6) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 C43 117.3(6) . .
C46 C47 C48 123.1(6) . .
C43 C47 C48 119.6(5) . .
N10 C48 O22 112.9(6) . .
N10 C48 C47 129.8(6) . .
O22 C48 C47 117.3(5) . .
N11 C49 O22 113.1(6) . .
N11 C49 C50 130.5(6) . .
O22 C49 C50 116.4(6) . .
C51 C50 C54 120.0(8) . .
C51 C50 C49 120.1(6) . .
C54 C50 C49 119.8(7) . .
N12 C51 C50 119.8(8) . .
N12 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C52 N12 C51 119.2(9) . .
C53 C52 N12 122.0(9) . .
C53 C52 H52 119.0 . .
N12 C52 H52 119.0 . .
C53 C54 C50 118.3(8) . .
C53 C54 H54 120.8 . .
C50 C54 H54 120.8 . .
C60 C55 C56 120.8(5) . .
C60 C55 C61 120.7(5) . .
C56 C55 C61 118.5(5) . .
C55 C56 C57 119.1(4) . .
C55 C56 H56 120.4 . .
C57 C56 H56 120.4 . .
C58 C57 C56 120.9(5) . .
C58 C57 C62 118.7(4) . .
C56 C57 C62 120.4(4) . .
C59 C58 C57 118.5(5) . .
C59 C58 H58 120.7 . .
C57 C58 H58 120.7 . .
O16 C59 C58 122.9(5) . .
O16 C59 C60 115.7(6) . .
C58 C59 C60 121.5(5) . .
C55 C60 C59 119.2(6) . .
C55 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
O15 C61 O14 121.7(5) . .
O15 C61 C55 119.9(5) . .
O14 C61 C55 118.3(6) . .
O13 C62 O12 122.0(5) . .
O13 C62 C57 120.5(5) . .
O12 C62 C57 117.5(4) . .
O13 C62 Cd3 67.1(3) . .
O12 C62 Cd3 55.1(3) . .
C57 C62 Cd3 171.9(3) . .
O16 C63 H63A 109.5 . .
O16 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O16 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 C69 120.2(5) . .
C65 C64 C70 120.5(4) . .
C69 C64 C70 119.4(4) . .
C64 C65 C66 120.7(5) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C67 C66 C65 119.2(5) . .
C67 C66 C71 120.8(5) . .
C65 C66 C71 120.0(5) . .
C68 C67 C66 120.6(6) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
O21 C68 C67 115.7(6) . .
O21 C68 C69 123.9(5) . .
C67 C68 C69 120.4(5) . .
C68 C69 C64 118.9(5) . .
C68 C69 H69 120.5 . .
C64 C69 H69 120.5 . .
O17 C70 O18 121.2(5) . .
O17 C70 C64 121.4(5) . .
O18 C70 C64 117.4(4) . .
O20 C71 O19 121.6(6) . .
O20 C71 C66 119.8(5) . .
O19 C71 C66 118.6(6) . .
O20 C71 Cd3 66.7(3) . 1_565
O19 C71 Cd3 54.9(3) . 1_565
C66 C71 Cd3 173.3(4) . 1_565
O21 C72 H72A 109.5 . .
O21 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O21 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.234(4) .
Cd1 O3 2.251(4) 4_456
Cd1 O26 2.328(4) .
Cd1 N1 2.346(5) .
Cd1 O25 2.354(4) .
Cd1 O4 2.569(4) 4_456
Cd2 O7 2.213(4) .
Cd2 O9 2.273(4) 4
Cd2 N4 2.324(5) .
Cd2 O27 2.369(4) .
Cd2 O31 2.451(4) .
Cd2 O8 2.479(4) 4
Cd2 C20 2.729(6) 4
Cd3 O19 2.269(4) 1_545
Cd3 O12 2.283(4) .
Cd3 O28 2.309(4) .
Cd3 O29 2.334(4) .
Cd3 N7 2.366(5) .
Cd3 O20 2.524(4) 1_545
Cd3 O13 2.548(4) .
Cd3 C71 2.743(6) 1_545
Cd3 C62 2.759(6) .
Cd4 O18 2.259(3) .
Cd4 O14 2.308(4) .
Cd4 O30 2.324(4) .
Cd4 N9 2.331(4) .
Cd4 N5 2.342(5) .
Cd4 O15 2.543(4) .
O1 C28 1.256(7) .
O2 C28 1.266(7) .
O3 C29 1.255(7) .
O3 Cd1 2.251(4) 4_446
O4 C29 1.240(7) .
O4 Cd1 2.569(4) 4_446
O5 C30 1.377(8) .
O5 C26 1.377(7) .
O6 C19 1.257(6) .
O7 C19 1.262(7) .
O8 C20 1.233(8) .
O8 Cd2 2.479(4) 4_545
O9 C20 1.249(7) .
O9 Cd2 2.273(4) 4_545
O10 C17 1.371(6) .
O10 C21 1.404(7) .
O11 C7 1.359(6) .
O11 C6 1.360(6) .
O12 C62 1.271(6) .
O13 C62 1.243(6) .
O14 C61 1.242(7) .
O15 C61 1.236(7) .
O16 C59 1.356(7) .
O16 C63 1.370(9) .
O17 C70 1.243(6) .
O18 C70 1.270(6) .
O19 C71 1.246(7) .
O19 Cd3 2.269(4) 1_565
O20 C71 1.245(7) .
O20 Cd3 2.524(4) 1_565
O21 C68 1.365(7) .
O21 C72 1.402(8) .
O22 C48 1.350(7) .
O22 C49 1.363(7) .
O23 C42 1.342(6) .
O23 C42 1.342(6) 2_655
O24 C36 1.330(7) .
O24 C36 1.330(7) 2_556
O25 H25A 0.8500 .
O25 H25B 0.8499 .
O26 H26A 0.8504 .
O26 H26B 0.8519 .
O27 H27A 0.8501 .
O27 H27B 0.8500 .
O28 H28A 0.8501 .
O28 H28B 0.8500 .
O29 H29A 0.8500 .
O29 H29B 0.8498 .
O30 H30A 0.8500 .
O30 H30B 0.8503 .
O31 H31A 0.8502 .
O31 H31B 0.8519 .
N1 C1 1.336(6) .
N1 C2 1.337(7) .
N2 C6 1.283(7) .
N2 N3 1.409(5) .
N3 C7 1.283(7) .
N4 C11 1.316(7) .
N4 C12 1.348(6) .
N5 C37 1.326(7) .
N5 C38 1.352(8) .
N6 C42 1.280(8) .
N6 N6 1.408(8) 2_655
N7 C32 1.333(8) .
N7 C31 1.342(7) .
N8 C36 1.289(8) .
N8 N8 1.393(8) 2_556
N9 C44 1.320(7) .
N9 C43 1.341(7) .
N10 C48 1.255(7) .
N10 N11 1.411(8) .
N11 C49 1.251(8) .
C53 C52 1.332(12) .
C53 C54 1.356(11) .
C53 H53 0.9300 .
C1 C5 1.369(7) .
C1 H1 0.9300 .
C2 C3 1.367(8) .
C2 H2 0.9300 .
C3 C4 1.351(7) .
C3 H3 0.9300 .
C4 C5 1.375(8) .
C4 H4 0.9300 .
C5 C6 1.460(7) .
C7 C8 1.450(7) .
C8 C9 1.367(8) .
C8 C12 1.384(7) .
C9 C10 1.388(8) .
C9 H9 0.9300 .
C10 C11 1.380(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.378(7) .
C13 C14 1.387(7) .
C13 C19 1.476(8) .
C14 C15 1.366(7) .
C14 H14 0.9300 .
C15 C16 1.393(7) .
C15 C20 1.495(7) .
C16 C17 1.380(7) .
C16 H16 0.9300 .
C17 C18 1.376(8) .
C18 H18 0.9300 .
C20 Cd2 2.729(6) 4_545
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.380(7) .
C22 C27 1.388(7) .
C22 C28 1.471(7) .
C23 C24 1.373(8) .
C23 H23 0.9300 .
C24 C25 1.366(8) .
C24 C29 1.502(8) .
C25 C26 1.415(8) .
C25 H25 0.9300 .
C26 C27 1.347(8) .
C27 H27 0.9300 .
C30 H30' 0.9600 .
C30 H30" 0.9600 .
C30 H30C 0.9600 .
C31 C35 1.377(8) .
C31 H31 0.9300 .
C32 C33 1.376(9) .
C32 H32 0.9300 .
C33 C34 1.371(8) .
C33 H33 0.9300 .
C34 C35 1.385(9) .
C34 H34 0.9300 .
C35 C36 1.476(8) .
C37 C41 1.377(7) .
C37 H37 0.9300 .
C38 C39 1.346(8) .
C38 H38 0.9300 .
C39 C40 1.374(8) .
C39 H39 0.9300 .
C40 C41 1.394(8) .
C40 H40 0.9300 .
C41 C42 1.450(7) .
C43 C47 1.397(8) .
C43 H43 0.9300 .
C44 C45 1.402(9) .
C44 H44 0.9300 .
C45 C46 1.373(9) .
C45 H45 0.9300 .
C46 C47 1.384(8) .
C46 H46 0.9300 .
C47 C48 1.452(8) .
C49 C50 1.490(10) .
C50 C51 1.368(10) .
C50 C54 1.378(9) .
C51 N12 1.355(10) .
C51 H51 0.9300 .
N12 C52 1.337(12) .
C52 H52 0.9300 .
C54 H54 0.9300 .
C55 C60 1.379(7) .
C55 C56 1.386(8) .
C55 C61 1.506(7) .
C56 C57 1.391(7) .
C56 H56 0.9300 .
C57 C58 1.391(7) .
C57 C62 1.499(8) .
C58 C59 1.381(8) .
C58 H58 0.9300 .
C59 C60 1.386(8) .
C60 H60 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.367(7) .
C64 C69 1.389(7) .
C64 C70 1.510(7) .
C65 C66 1.382(8) .
C65 H65 0.9300 .
C66 C67 1.375(7) .
C66 C71 1.499(7) .
C67 C68 1.368(8) .
C67 H67 0.9300 .
C68 C69 1.388(8) .
C69 H69 0.9300 .
C71 Cd3 2.743(6) 1_565
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
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
O3 Cd1 O2 C28 175.4(4) 4_456
O26 Cd1 O2 C28 84.1(4) .
N1 Cd1 O2 C28 -4.7(5) .
O25 Cd1 O2 C28 -90.9(4) .
O4 Cd1 O2 C28 178.8(4) 4_456
O9 Cd2 O7 C19 -174.5(4) 4
N4 Cd2 O7 C19 6.8(6) .
O27 Cd2 O7 C19 -84.4(4) .
O31 Cd2 O7 C19 79.1(4) .
O8 Cd2 O7 C19 -175.2(3) 4
C20 Cd2 O7 C19 -174.4(4) 4
O19 Cd3 O12 C62 -170.2(3) 1_545
O28 Cd3 O12 C62 -79.9(4) .
O29 Cd3 O12 C62 94.3(4) .
N7 Cd3 O12 C62 8.5(5) .
O20 Cd3 O12 C62 -171.1(4) 1_545
O13 Cd3 O12 C62 2.8(3) .
C71 Cd3 O12 C62 -169.9(4) 1_545
O19 Cd3 O13 C62 148.2(8) 1_545
O12 Cd3 O13 C62 -2.8(3) .
O28 Cd3 O13 C62 89.0(3) .
O29 Cd3 O13 C62 -90.1(3) .
N7 Cd3 O13 C62 -179.1(4) .
O20 Cd3 O13 C62 5.7(4) 1_545
C71 Cd3 O13 C62 18.8(6) 1_545
O18 Cd4 O14 C61 -2.2(5) .
O30 Cd4 O14 C61 86.7(4) .
N9 Cd4 O14 C61 -87.4(4) .
N5 Cd4 O14 C61 178.5(4) .
O15 Cd4 O14 C61 -0.2(3) .
O18 Cd4 O15 C61 179.0(3) .
O14 Cd4 O15 C61 0.2(3) .
O30 Cd4 O15 C61 -91.6(3) .
N9 Cd4 O15 C61 94.0(3) .
N5 Cd4 O15 C61 -1.6(4) .
O14 Cd4 O18 C70 -174.8(3) .
O30 Cd4 O18 C70 96.0(4) .
N9 Cd4 O18 C70 -86.8(4) .
N5 Cd4 O18 C70 4.2(5) .
O15 Cd4 O18 C70 -176.4(4) .
O2 Cd1 N1 C1 -1.3(6) .
O3 Cd1 N1 C1 178.6(5) 4_456
O26 Cd1 N1 C1 -87.5(5) .
O25 Cd1 N1 C1 86.4(5) .
O4 Cd1 N1 C1 173.7(4) 4_456
O2 Cd1 N1 C2 177.0(4) .
O3 Cd1 N1 C2 -3.1(5) 4_456
O26 Cd1 N1 C2 90.8(5) .
O25 Cd1 N1 C2 -95.3(5) .
O4 Cd1 N1 C2 -8.0(6) 4_456
C6 N2 N3 C7 0.0(6) .
O7 Cd2 N4 C11 170.4(4) .
O9 Cd2 N4 C11 -7.7(6) 4
O27 Cd2 N4 C11 -100.2(5) .
O31 Cd2 N4 C11 96.4(5) .
O8 Cd2 N4 C11 -8.3(5) 4
C20 Cd2 N4 C11 -8.4(5) 4
O7 Cd2 N4 C12 -3.9(6) .
O9 Cd2 N4 C12 177.9(4) 4
O27 Cd2 N4 C12 85.5(5) .
O31 Cd2 N4 C12 -77.9(5) .
O8 Cd2 N4 C12 177.4(5) 4
C20 Cd2 N4 C12 177.2(5) 4
O18 Cd4 N5 C37 5.8(6) .
O14 Cd4 N5 C37 -174.8(5) .
O30 Cd4 N5 C37 -85.0(5) .
N9 Cd4 N5 C37 93.1(5) .
O15 Cd4 N5 C37 -173.3(4) .
O18 Cd4 N5 C38 -178.1(4) .
O14 Cd4 N5 C38 1.3(5) .
O30 Cd4 N5 C38 91.1(5) .
N9 Cd4 N5 C38 -90.8(5) .
O15 Cd4 N5 C38 2.8(6) .
O19 Cd3 N7 C32 2.0(5) 1_545
O12 Cd3 N7 C32 -177.1(4) .
O28 Cd3 N7 C32 -90.4(5) .
O29 Cd3 N7 C32 97.6(5) .
O20 Cd3 N7 C32 2.3(7) 1_545
O13 Cd3 N7 C32 -172.5(5) .
C71 Cd3 N7 C32 1.3(6) 1_545
C62 Cd3 N7 C32 -172.9(5) .
O19 Cd3 N7 C31 -178.2(5) 1_545
O12 Cd3 N7 C31 2.7(6) .
O28 Cd3 N7 C31 89.4(5) .
O29 Cd3 N7 C31 -82.6(5) .
O20 Cd3 N7 C31 -177.9(4) 1_545
O13 Cd3 N7 C31 7.3(5) .
C71 Cd3 N7 C31 -178.9(5) 1_545
C62 Cd3 N7 C31 6.9(5) .
O18 Cd4 N9 C44 107.6(5) .
O14 Cd4 N9 C44 -113.5(5) .
N5 Cd4 N9 C44 -29.4(5) .
O15 Cd4 N9 C44 -166.1(5) .
O18 Cd4 N9 C43 -69.6(4) .
O14 Cd4 N9 C43 69.3(4) .
N5 Cd4 N9 C43 153.3(4) .
O15 Cd4 N9 C43 16.6(4) .
C48 N10 N11 C49 0.4(8) .
C2 N1 C1 C5 0.8(9) .
Cd1 N1 C1 C5 179.2(4) .
C1 N1 C2 C3 -2.6(9) .
Cd1 N1 C2 C3 179.0(5) .
N1 C2 C3 C4 2.4(10) .
C2 C3 C4 C5 -0.4(10) .
N1 C1 C5 C4 1.1(9) .
N1 C1 C5 C6 -175.6(5) .
C3 C4 C5 C1 -1.3(9) .
C3 C4 C5 C6 175.3(6) .
N3 N2 C6 O11 -0.4(6) .
N3 N2 C6 C5 178.2(5) .
C7 O11 C6 N2 0.6(6) .
C7 O11 C6 C5 -178.2(5) .
C1 C5 C6 N2 2.2(10) .
C4 C5 C6 N2 -174.3(6) .
C1 C5 C6 O11 -179.2(5) .
C4 C5 C6 O11 4.3(8) .
N2 N3 C7 O11 0.4(6) .
N2 N3 C7 C8 -179.6(5) .
C6 O11 C7 N3 -0.6(6) .
C6 O11 C7 C8 179.4(5) .
N3 C7 C8 C9 -174.2(6) .
O11 C7 C8 C9 5.8(8) .
N3 C7 C8 C12 1.7(10) .
O11 C7 C8 C12 -178.3(5) .
C12 C8 C9 C10 0.0(9) .
C7 C8 C9 C10 175.9(5) .
C8 C9 C10 C11 -1.8(9) .
C12 N4 C11 C10 -2.7(10) .
Cd2 N4 C11 C10 -177.1(5) .
C9 C10 C11 N4 3.3(10) .
C11 N4 C12 C8 0.8(9) .
Cd2 N4 C12 C8 175.1(4) .
C9 C8 C12 N4 0.6(9) .
C7 C8 C12 N4 -175.4(5) .
C18 C13 C14 C15 -1.0(8) .
C19 C13 C14 C15 179.5(5) .
C13 C14 C15 C16 0.4(8) .
C13 C14 C15 C20 177.4(5) .
C14 C15 C16 C17 -0.4(8) .
C20 C15 C16 C17 -177.5(5) .
C21 O10 C17 C18 -0.4(9) .
C21 O10 C17 C16 177.3(5) .
C15 C16 C17 O10 -176.7(5) .
C15 C16 C17 C18 1.1(9) .
O10 C17 C18 C13 175.9(5) .
C16 C17 C18 C13 -1.7(8) .
C14 C13 C18 C17 1.7(8) .
C19 C13 C18 C17 -178.8(5) .
Cd2 O7 C19 O6 -1.9(7) .
Cd2 O7 C19 C13 -179.5(4) .
C18 C13 C19 O6 -2.7(8) .
C14 C13 C19 O6 176.8(5) .
C18 C13 C19 O7 174.9(5) .
C14 C13 C19 O7 -5.6(8) .
Cd2 O8 C20 O9 -1.3(7) 4_545
Cd2 O8 C20 C15 -179.9(5) 4_545
Cd2 O9 C20 O8 1.5(7) 4_545
Cd2 O9 C20 C15 180.0(5) 4_545
C14 C15 C20 O8 4.0(9) .
C16 C15 C20 O8 -178.9(6) .
C14 C15 C20 O9 -174.5(6) .
C16 C15 C20 O9 2.6(9) .
C27 C22 C23 C24 2.2(8) .
C28 C22 C23 C24 179.5(5) .
C22 C23 C24 C25 -3.0(9) .
C22 C23 C24 C29 178.1(5) .
C23 C24 C25 C26 3.7(9) .
C29 C24 C25 C26 -177.4(5) .
C30 O5 C26 C27 -16.5(11) .
C30 O5 C26 C25 160.0(7) .
C24 C25 C26 C27 -3.8(10) .
C24 C25 C26 O5 179.4(6) .
O5 C26 C27 C22 179.6(6) .
C25 C26 C27 C22 3.2(9) .
C23 C22 C27 C26 -2.3(8) .
C28 C22 C27 C26 -179.7(5) .
Cd1 O2 C28 O1 3.3(6) .
Cd1 O2 C28 C22 -176.8(4) .
C23 C22 C28 O1 -176.4(5) .
C27 C22 C28 O1 0.9(8) .
C23 C22 C28 O2 3.8(8) .
C27 C22 C28 O2 -179.0(5) .
Cd1 O4 C29 O3 1.2(6) 4_446
Cd1 O4 C29 C24 -177.7(5) 4_446
Cd1 O3 C29 O4 -1.3(7) 4_446
Cd1 O3 C29 C24 177.6(4) 4_446
C25 C24 C29 O4 -4.9(9) .
C23 C24 C29 O4 174.0(6) .
C25 C24 C29 O3 176.2(6) .
C23 C24 C29 O3 -4.9(8) .
C32 N7 C31 C35 2.6(9) .
Cd3 N7 C31 C35 -177.2(4) .
C31 N7 C32 C33 -1.4(10) .
Cd3 N7 C32 C33 178.5(5) .
N7 C32 C33 C34 0.5(11) .
C32 C33 C34 C35 -0.7(10) .
N7 C31 C35 C34 -2.8(9) .
N7 C31 C35 C36 175.8(5) .
C33 C34 C35 C31 1.8(9) .
C33 C34 C35 C36 -176.8(6) .
N8 N8 C36 O24 -0.6(7) 2_556
N8 N8 C36 C35 -176.8(5) 2_556
C36 O24 C36 N8 0.3(3) 2_556
C36 O24 C36 C35 176.9(6) 2_556
C31 C35 C36 N8 -5.9(10) .
C34 C35 C36 N8 172.7(6) .
C31 C35 C36 O24 178.0(5) .
C34 C35 C36 O24 -3.4(8) .
C38 N5 C37 C41 0.8(9) .
Cd4 N5 C37 C41 177.0(4) .
C37 N5 C38 C39 0.6(10) .
Cd4 N5 C38 C39 -175.7(5) .
N5 C38 C39 C40 -2.5(10) .
C38 C39 C40 C41 2.9(9) .
N5 C37 C41 C40 -0.3(9) .
N5 C37 C41 C42 176.3(5) .
C39 C40 C41 C37 -1.6(9) .
C39 C40 C41 C42 -178.1(5) .
N6 N6 C42 O23 -0.4(7) 2_655
N6 N6 C42 C41 -177.8(6) 2_655
C42 O23 C42 N6 0.2(3) 2_655
C42 O23 C42 C41 177.9(6) 2_655
C37 C41 C42 N6 -3.5(10) .
C40 C41 C42 N6 173.1(6) .
C37 C41 C42 O23 179.2(5) .
C40 C41 C42 O23 -4.3(8) .
C44 N9 C43 C47 1.7(8) .
Cd4 N9 C43 C47 179.2(4) .
C43 N9 C44 C45 -2.4(9) .
Cd4 N9 C44 C45 -179.6(5) .
N9 C44 C45 C46 2.6(10) .
C44 C45 C46 C47 -2.0(10) .
C45 C46 C47 C43 1.4(10) .
C45 C46 C47 C48 -176.7(6) .
N9 C43 C47 C46 -1.2(9) .
N9 C43 C47 C48 177.0(5) .
N11 N10 C48 O22 -0.2(8) .
N11 N10 C48 C47 177.4(6) .
C49 O22 C48 N10 0.0(7) .
C49 O22 C48 C47 -177.9(5) .
C46 C47 C48 N10 -11.9(11) .
C43 C47 C48 N10 170.0(7) .
C46 C47 C48 O22 165.5(6) .
C43 C47 C48 O22 -12.5(8) .
N10 N11 C49 O22 -0.4(9) .
N10 N11 C49 C50 -177.7(7) .
C48 O22 C49 N11 0.3(8) .
C48 O22 C49 C50 178.0(6) .
N11 C49 C50 C51 -160.8(9) .
O22 C49 C50 C51 22.0(11) .
N11 C49 C50 C54 17.1(13) .
O22 C49 C50 C54 -160.1(7) .
C54 C50 C51 N12 1.2(14) .
C49 C50 C51 N12 179.0(8) .
C50 C51 N12 C52 1.8(15) .
C54 C53 C52 N12 -0.2(15) .
C51 N12 C52 C53 -2.3(15) .
C52 C53 C54 C50 3.2(13) .
C51 C50 C54 C53 -3.6(12) .
C49 C50 C54 C53 178.6(7) .
C60 C55 C56 C57 -0.7(8) .
C61 C55 C56 C57 -179.7(5) .
C55 C56 C57 C58 0.9(8) .
C55 C56 C57 C62 179.3(5) .
C56 C57 C58 C59 -0.6(8) .
C62 C57 C58 C59 -179.1(5) .
C63 O16 C59 C58 9.4(12) .
C63 O16 C59 C60 -170.4(8) .
C57 C58 C59 O16 -179.6(6) .
C57 C58 C59 C60 0.2(10) .
C56 C55 C60 C59 0.3(10) .
C61 C55 C60 C59 179.3(6) .
O16 C59 C60 C55 179.8(6) .
C58 C59 C60 C55 0.0(11) .
Cd4 O15 C61 O14 -0.4(6) .
Cd4 O15 C61 C55 -178.5(5) .
Cd4 O14 C61 O15 0.5(7) .
Cd4 O14 C61 C55 178.6(4) .
C60 C55 C61 O15 3.3(8) .
C56 C55 C61 O15 -177.6(5) .
C60 C55 C61 O14 -174.8(6) .
C56 C55 C61 O14 4.2(8) .
Cd3 O13 C62 O12 4.8(6) .
Cd3 O13 C62 C57 -176.9(5) .
Cd3 O12 C62 O13 -5.4(6) .
Cd3 O12 C62 C57 176.2(4) .
C58 C57 C62 O13 -7.7(8) .
C56 C57 C62 O13 173.9(5) .
C58 C57 C62 O12 170.7(5) .
C56 C57 C62 O12 -7.8(8) .
O19 Cd3 C62 O13 -163.0(4) 1_545
O12 Cd3 C62 O13 175.0(6) .
O28 Cd3 C62 O13 -87.4(3) .
O29 Cd3 C62 O13 89.9(3) .
N7 Cd3 C62 O13 1.0(4) .
O20 Cd3 C62 O13 -175.7(3) 1_545
C71 Cd3 C62 O13 -171.5(3) 1_545
O19 Cd3 C62 O12 21.9(7) 1_545
O28 Cd3 C62 O12 97.6(4) .
O29 Cd3 C62 O12 -85.1(4) .
N7 Cd3 C62 O12 -174.1(4) .
O20 Cd3 C62 O12 9.3(4) 1_545
O13 Cd3 C62 O12 -175.0(6) .
C71 Cd3 C62 O12 13.5(5) 1_545
C69 C64 C65 C66 1.4(8) .
C70 C64 C65 C66 -178.9(5) .
C64 C65 C66 C67 -1.0(8) .
C64 C65 C66 C71 177.3(5) .
C65 C66 C67 C68 0.1(9) .
C71 C66 C67 C68 -178.2(6) .
C72 O21 C68 C67 -160.3(6) .
C72 O21 C68 C69 20.0(9) .
C66 C67 C68 O21 -179.4(5) .
C66 C67 C68 C69 0.3(9) .
O21 C68 C69 C64 179.9(5) .
C67 C68 C69 C64 0.1(9) .
C65 C64 C69 C68 -1.0(8) .
C70 C64 C69 C68 179.3(5) .
Cd4 O18 C70 O17 -4.2(6) .
Cd4 O18 C70 C64 176.6(4) .
C65 C64 C70 O17 173.6(5) .
C69 C64 C70 O17 -6.7(8) .
C65 C64 C70 O18 -7.1(8) .
C69 C64 C70 O18 172.6(5) .
Cd3 O20 C71 O19 2.8(6) 1_565
Cd3 O20 C71 C66 -178.0(5) 1_565
Cd3 O19 C71 O20 -3.2(7) 1_565
Cd3 O19 C71 C66 177.7(4) 1_565
C67 C66 C71 O20 2.4(8) .
C65 C66 C71 O20 -175.8(5) .
C67 C66 C71 O19 -178.4(6) .
C65 C66 C71 O19 3.4(8) .
