#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:15:54 +0100 (jue 24 de mar de 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000530.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_7000530
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Zhang, Yue-Biao'
'Tong, Ming-Liang'
'Xue, Wei'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, structures and magnetic properties of a family of metal
 carboxylate polymers viain situ metal--ligand reactions of
 benzene-1,2,3-tricarboxylic acid
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1396
_journal_paper_doi               10.1039/b815843f
_journal_year                    2009
_chemical_formula_sum            'C66 H42 Cd5 N6 O26'
_chemical_formula_weight         1897.06
_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                115.80(3)
_cell_angle_beta                 100.81(3)
_cell_angle_gamma                90.37(3)
_cell_formula_units_Z            1
_cell_length_a                   10.769(2)
_cell_length_b                   12.832(3)
_cell_length_c                   13.313(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1618.8(8)
_computing_cell_refinement       'SIEMENS XSCANS'
_computing_data_collection       'SIEMENS XSCANS'
_computing_data_reduction        'SIEMENS SHELXTL'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SIEMENS R3'
_diffrn_measurement_method       'ω 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6376
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SEMI-EMPIRICAL
_exptl_crystal_colour            LIGHT-YELLOW
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.677
_refine_diff_density_min         -2.788
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0576
_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)+(0.1095P)²+2.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                5012
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815843f.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1618.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000530
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 0.34358(5) 0.13306(4) -1.01560(4) 0.02565(16) Uani 1 1 d . . .
Cd2 Cd 0.51470(4) 0.43280(4) -0.81033(4) 0.02602(16) Uani 1 1 d . . .
Cd3 Cd 0.0000 0.5000 -1.0000 0.0310(2) Uani 1 2 d S . .
O1 O 0.5604(5) 0.1155(4) -0.9748(4) 0.0327(11) Uani 1 1 d . . .
O2 O 0.7088(5) -0.0006(4) -1.0408(5) 0.0379(12) Uani 1 1 d . . .
O3 O 0.4300(5) 0.2995(4) -1.0233(4) 0.0296(11) Uani 1 1 d . . .
O4 O 0.6360(5) 0.3606(4) -0.9520(4) 0.0345(11) Uani 1 1 d . . .
O5 O 0.5604(6) 0.4285(4) -1.1410(4) 0.0412(13) Uani 1 1 d . . .
O6 O 0.4543(6) 0.3465(5) -1.3175(5) 0.0518(16) Uani 1 1 d . . .
O7 O 0.1712(5) 0.2396(5) -1.0169(5) 0.0417(13) Uani 1 1 d . . .
O8 O 0.0265(5) 0.3559(5) -0.9392(5) 0.0405(13) Uani 1 1 d . . .
O9 O 0.4018(5) 0.2669(4) -0.8224(4) 0.0355(12) Uani 1 1 d . . .
O10 O 0.3388(5) 0.4324(5) -0.7126(5) 0.0443(14) Uani 1 1 d . . .
O11 O 0.4110(6) 0.2942(6) -0.5783(5) 0.0501(15) Uani 1 1 d . . .
O12 O 0.2763(6) 0.2344(5) -0.4985(5) 0.0495(15) Uani 1 1 d . . .
H12A H 0.3308 0.2687 -0.4400 0.074 Uiso 1 1 calc R . .
O1W O 0.2009(6) 0.4641(6) -1.0423(6) 0.0465(15) Uani 1 1 d . . .
H1WA H 0.273(11) 0.532(10) -1.022(9) 0.08(4) Uiso 1 1 d . . .
H1WB H 0.229(8) 0.408(7) -1.045(7) 0.04(3) Uiso 1 1 d . . .
N1 N 0.3040(6) 0.0211(5) -1.2151(5) 0.0336(14) Uani 1 1 d . . .
N2 N 0.0831(6) -0.3577(6) -1.8104(5) 0.0400(16) Uani 1 1 d . . .
N3 N 0.7009(6) 0.4370(6) -0.6941(5) 0.0374(15) Uani 1 1 d . . .
C1 C 0.6156(7) 0.0996(6) -1.1457(6) 0.0290(15) Uani 1 1 d . . .
C2 C 0.6329(9) 0.0130(7) -1.2511(7) 0.044(2) Uani 1 1 d . . .
H2 H 0.6616 -0.0567 -1.2555 0.053 Uiso 1 1 calc R . .
C3 C 0.6080(10) 0.0303(7) -1.3487(7) 0.053(2) Uani 1 1 d . . .
H3 H 0.6194 -0.0280 -1.4178 0.063 Uiso 1 1 calc R . .
C4 C 0.5658(8) 0.1351(7) -1.3434(7) 0.0416(19) Uani 1 1 d . . .
H4 H 0.5467 0.1459 -1.4091 0.050 Uiso 1 1 calc R . .
C5 C 0.5525(7) 0.2230(6) -1.2390(6) 0.0285(15) Uani 1 1 d . . .
C6 C 0.5733(6) 0.2060(5) -1.1410(6) 0.0256(14) Uani 1 1 d . . .
C7 C 0.6308(6) 0.0709(6) -1.0452(6) 0.0278(14) Uani 1 1 d . . .
C8 C 0.5456(6) 0.2968(6) -1.0300(6) 0.0253(14) Uani 1 1 d . . .
C9 C 0.5179(7) 0.3399(6) -1.2317(6) 0.0313(15) Uani 1 1 d . . .
C10 C 0.1021(6) 0.2306(6) -0.8598(6) 0.0315(15) Uani 1 1 d . . .
C11 C 0.2058(6) 0.2578(6) -0.7666(5) 0.0245(13) Uani 1 1 d . . .
C12 C 0.1954(7) 0.2224(7) -0.6826(6) 0.0330(16) Uani 1 1 d . . .
C13 C 0.0866(9) 0.1539(9) -0.6938(8) 0.052(2) Uani 1 1 d . . .
H13 H 0.0801 0.1310 -0.6375 0.062 Uiso 1 1 calc R . .
C14 C -0.0122(10) 0.1203(10) -0.7904(8) 0.059(3) Uani 1 1 d . . .
H14 H -0.0819 0.0710 -0.8002 0.071 Uiso 1 1 calc R . .
C15 C -0.0066(8) 0.1602(8) -0.8716(8) 0.049(2) Uani 1 1 d . . .
H15 H -0.0743 0.1406 -0.9335 0.059 Uiso 1 1 calc R . .
C16 C 0.0999(7) 0.2788(6) -0.9448(6) 0.0313(15) Uani 1 1 d . . .
C17 C 0.3254(6) 0.3257(6) -0.7645(6) 0.0284(15) Uani 1 1 d . . .
C18 C 0.3058(8) 0.2546(6) -0.5815(6) 0.0333(16) Uani 1 1 d . . .
C19 C 0.3227(9) -0.0927(7) -1.2608(7) 0.0425(19) Uani 1 1 d . . .
H19 H 0.3616 -0.1234 -1.2126 0.051 Uiso 1 1 calc R . .
C20 C 0.2859(9) -0.1663(7) -1.3775(7) 0.046(2) Uani 1 1 d . . .
H20 H 0.3028 -0.2438 -1.4055 0.055 Uiso 1 1 calc R . .
C21 C 0.2246(7) -0.1248(7) -1.4516(6) 0.0358(17) Uani 1 1 d . . .
C22 C 0.2102(8) -0.0056(7) -1.4046(7) 0.0426(19) Uani 1 1 d . . .
H22 H 0.1728 0.0271 -1.4515 0.051 Uiso 1 1 calc R . .
C23 C 0.2515(8) 0.0632(7) -1.2888(6) 0.0397(18) Uani 1 1 d . . .
H23 H 0.2428 0.1425 -1.2601 0.048 Uiso 1 1 calc R . .
C24 C 0.1759(7) -0.2048(7) -1.5769(6) 0.0367(17) Uani 1 1 d . . .
C25 C 0.2255(7) -0.3111(6) -1.6285(6) 0.0326(16) Uani 1 1 d . . .
H25 H 0.2898 -0.3334 -1.5868 0.039 Uiso 1 1 calc R . .
C26 C 0.1762(7) -0.3839(6) -1.7448(6) 0.0353(17) Uani 1 1 d . . .
H26 H 0.2100 -0.4545 -1.7784 0.042 Uiso 1 1 calc R . .
C27 C 0.0820(9) -0.1771(8) -1.6471(7) 0.052(2) Uani 1 1 d . . .
H27 H 0.0485 -0.1059 -1.6173 0.062 Uiso 1 1 calc R . .
C28 C 0.0389(10) -0.2548(8) -1.7605(7) 0.058(3) Uani 1 1 d . . .
H28 H -0.0245 -0.2341 -1.8044 0.070 Uiso 1 1 calc R . .
C29 C 0.8109(9) 0.4249(11) -0.7295(8) 0.070(3) Uani 1 1 d . . .
H29 H 0.8081 0.3974 -0.8072 0.084 Uiso 1 1 calc R . .
C30 C 0.9283(9) 0.4513(12) -0.6560(8) 0.080(4) Uani 1 1 d . . .
H30 H 1.0019 0.4450 -0.6844 0.096 Uiso 1 1 calc R . .
C31 C 0.9372(7) 0.4869(7) -0.5412(6) 0.0357(17) Uani 1 1 d . . .
C32 C 0.8219(7) 0.4928(6) -0.5048(6) 0.0334(16) Uani 1 1 d . . .
H32 H 0.8220 0.5129 -0.4287 0.040 Uiso 1 1 calc R . .
C33 C 0.7086(7) 0.4687(6) -0.5829(6) 0.0318(15) Uani 1 1 d . . .
H33 H 0.6334 0.4748 -0.5568 0.038 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
_geom_angle_publ_flag
O2 Cd1 O7 106.87(19) 2_653 . ?
O2 Cd1 O1 93.26(18) 2_653 . ?
O7 Cd1 O1 152.9(2) . . ?
O2 Cd1 O9 87.8(2) 2_653 . ?
O7 Cd1 O9 84.4(2) . . ?
O1 Cd1 O9 78.33(18) . . ?
O2 Cd1 N1 101.3(2) 2_653 . ?
O7 Cd1 N1 95.2(2) . . ?
O1 Cd1 N1 98.4(2) . . ?
O9 Cd1 N1 170.5(2) . . ?
O2 Cd1 O3 164.45(19) 2_653 . ?
O7 Cd1 O3 76.78(19) . . ?
O1 Cd1 O3 79.18(17) . . ?
O9 Cd1 O3 77.37(18) . . ?
N1 Cd1 O3 93.3(2) . . ?
O5 Cd2 N3 129.5(2) 2_663 . ?
O5 Cd2 O4 94.67(19) 2_663 . ?
N3 Cd2 O4 82.9(2) . . ?
O5 Cd2 O9 128.8(2) 2_663 . ?
N3 Cd2 O9 99.8(2) . . ?
O4 Cd2 O9 105.65(17) . . ?
O5 Cd2 O10 93.5(2) 2_663 . ?
N3 Cd2 O10 108.0(2) . . ?
O4 Cd2 O10 157.10(18) . . ?
O9 Cd2 O10 53.44(17) . . ?
O5 Cd2 O3 82.99(17) 2_663 . ?
N3 Cd2 O3 129.8(2) . . ?
O4 Cd2 O3 53.73(16) . . ?
O9 Cd2 O3 73.21(16) . . ?
O10 Cd2 O3 106.31(17) . . ?
O5 Cd2 O6 53.30(18) 2_663 2_663 ?
N3 Cd2 O6 82.8(2) . 2_663 ?
O4 Cd2 O6 116.6(2) . 2_663 ?
O9 Cd2 O6 137.7(2) . 2_663 ?
O10 Cd2 O6 85.3(2) . 2_663 ?
O3 Cd2 O6 135.73(16) . 2_663 ?
O5 Cd2 C17 110.7(2) 2_663 . ?
N3 Cd2 C17 107.9(2) . . ?
O4 Cd2 C17 131.51(19) . . ?
O9 Cd2 C17 27.11(19) . . ?
O10 Cd2 C17 26.51(19) . . ?
O3 Cd2 C17 88.14(18) . . ?
O6 Cd2 C17 111.7(2) 2_663 . ?
O5 Cd2 C9 26.4(2) 2_663 2_663 ?
N3 Cd2 C9 106.7(2) . 2_663 ?
O4 Cd2 C9 106.9(2) . 2_663 ?
O9 Cd2 C9 140.0(2) . 2_663 ?
O10 Cd2 C9 89.6(2) . 2_663 ?
O3 Cd2 C9 109.12(19) . 2_663 ?
O6 Cd2 C9 26.92(19) 2_663 2_663 ?
C17 Cd2 C9 114.1(2) . 2_663 ?
O8 Cd3 O8 180.000(1) 2_563 . ?
O8 Cd3 O1W 94.8(2) 2_563 . ?
O8 Cd3 O1W 85.2(2) . . ?
O8 Cd3 O1W 85.2(2) 2_563 2_563 ?
O8 Cd3 O1W 94.8(2) . 2_563 ?
O1W Cd3 O1W 180.0(3) . 2_563 ?
O8 Cd3 N2 89.5(2) 2_563 2_552 ?
O8 Cd3 N2 90.5(2) . 2_552 ?
O1W Cd3 N2 86.6(2) . 2_552 ?
O1W Cd3 N2 93.4(2) 2_563 2_552 ?
O8 Cd3 N2 90.5(2) 2_563 1_566 ?
O8 Cd3 N2 89.5(2) . 1_566 ?
O1W Cd3 N2 93.4(2) . 1_566 ?
O1W Cd3 N2 86.6(2) 2_563 1_566 ?
N2 Cd3 N2 180.000(2) 2_552 1_566 ?
C7 O1 Cd1 127.3(4) . . ?
C7 O2 Cd1 118.8(4) . 2_653 ?
C8 O3 Cd1 113.5(4) . . ?
C8 O3 Cd2 85.2(4) . . ?
Cd1 O3 Cd2 100.90(17) . . ?
C8 O4 Cd2 95.2(4) . . ?
C9 O5 Cd2 100.1(4) . 2_663 ?
C9 O6 Cd2 84.9(4) . 2_663 ?
C16 O7 Cd1 129.4(5) . . ?
C16 O8 Cd3 138.5(5) . . ?
C17 O9 Cd1 124.1(4) . . ?
C17 O9 Cd2 93.5(4) . . ?
Cd1 O9 Cd2 107.8(2) . . ?
C17 O10 Cd2 88.6(4) . . ?
C19 N1 C23 116.7(6) . . ?
C19 N1 Cd1 120.4(5) . . ?
C23 N1 Cd1 122.6(5) . . ?
C28 N2 C26 116.6(7) . . ?
C28 N2 Cd3 124.6(5) . 1_544 ?
C26 N2 Cd3 118.7(5) . 1_544 ?
C33 N3 C29 116.6(7) . . ?
C33 N3 Cd2 121.3(5) . . ?
C29 N3 Cd2 121.3(5) . . ?
C2 C1 C6 118.4(7) . . ?
C2 C1 C7 118.5(6) . . ?
C6 C1 C7 122.9(6) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 C4 120.2(7) . . ?
C5 C4 C3 119.5(8) . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 C9 119.7(6) . . ?
C4 C5 C9 119.2(7) . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C8 121.2(6) . . ?
C1 C6 C8 119.0(6) . . ?
O1 C7 O2 124.4(7) . . ?
O1 C7 C1 117.9(6) . . ?
O2 C7 C1 117.6(6) . . ?
O4 C8 O3 124.9(6) . . ?
O4 C8 C6 119.2(6) . . ?
O3 C8 C6 115.8(6) . . ?
O5 C9 O6 121.7(7) . . ?
O5 C9 C5 118.1(6) . . ?
O6 C9 C5 120.1(6) . . ?
O5 C9 Cd2 53.5(4) . 2_663 ?
O6 C9 Cd2 68.2(4) . 2_663 ?
C5 C9 Cd2 171.2(5) . 2_663 ?
C15 C10 C11 119.6(7) . . ?
C15 C10 C16 118.0(7) . . ?
C11 C10 C16 122.3(6) . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 C17 123.7(6) . . ?
C10 C11 C17 116.9(6) . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 C18 119.0(6) . . ?
C13 C12 C18 120.4(7) . . ?
C14 C13 C12 119.7(8) . . ?
C15 C14 C13 120.5(9) . . ?
C14 C15 C10 119.9(8) . . ?
O8 C16 O7 124.4(7) . . ?
O8 C16 C10 116.8(6) . . ?
O7 C16 C10 118.8(6) . . ?
O10 C17 O9 123.5(7) . . ?
O10 C17 C11 119.8(6) . . ?
O9 C17 C11 116.6(6) . . ?
O10 C17 Cd2 64.9(4) . . ?
O9 C17 Cd2 59.4(4) . . ?
C11 C17 Cd2 167.4(5) . . ?
O11 C18 O12 124.1(7) . . ?
O11 C18 C12 122.8(7) . . ?
O12 C18 C12 113.1(7) . . ?
N1 C19 C20 122.7(8) . . ?
C21 C20 C19 120.4(7) . . ?
C20 C21 C22 116.6(7) . . ?
C20 C21 C24 121.3(7) . . ?
C22 C21 C24 122.1(7) . . ?
C23 C22 C21 120.1(8) . . ?
N1 C23 C22 123.2(7) . . ?
C25 C24 C27 116.7(7) . . ?
C25 C24 C21 120.3(7) . . ?
C27 C24 C21 123.0(7) . . ?
C24 C25 C26 118.6(7) . . ?
N2 C26 C25 124.0(7) . . ?
C28 C27 C24 120.5(7) . . ?
N2 C28 C27 123.6(8) . . ?
N3 C29 C30 123.1(8) . . ?
C31 C30 C29 120.6(8) . . ?
C30 C31 C32 116.5(7) . . ?
C30 C31 C31 122.3(9) . 2_764 ?
C32 C31 C31 121.2(8) . 2_764 ?
C33 C32 C31 119.4(7) . . ?
N3 C33 C32 123.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.243(5) 2_653 ?
Cd1 O7 2.314(5) . ?
Cd1 O1 2.331(5) . ?
Cd1 O9 2.344(5) . ?
Cd1 N1 2.355(6) . ?
Cd1 O3 2.374(5) . ?
Cd2 O5 2.251(5) 2_663 ?
Cd2 N3 2.276(6) . ?
Cd2 O4 2.354(5) . ?
Cd2 O9 2.373(5) . ?
Cd2 O10 2.492(6) . ?
Cd2 O3 2.566(5) . ?
Cd2 O6 2.571(6) 2_663 ?
Cd2 C17 2.753(7) . ?
Cd2 C9 2.758(7) 2_663 ?
Cd3 O8 2.320(5) 2_563 ?
Cd3 O8 2.320(5) . ?
Cd3 O1W 2.336(6) . ?
Cd3 O1W 2.336(6) 2_563 ?
Cd3 N2 2.372(6) 2_552 ?
Cd3 N2 2.372(6) 1_566 ?
O1 C7 1.259(8) . ?
O2 C7 1.260(8) . ?
O2 Cd1 2.243(5) 2_653 ?
O3 C8 1.265(8) . ?
O4 C8 1.252(8) . ?
O5 C9 1.245(9) . ?
O5 Cd2 2.251(5) 2_663 ?
O6 C9 1.254(9) . ?
O6 Cd2 2.571(6) 2_663 ?
O7 C16 1.275(9) . ?
O8 C16 1.256(9) . ?
O9 C17 1.257(9) . ?
O10 C17 1.229(9) . ?
O11 C18 1.224(10) . ?
O12 C18 1.331(9) . ?
N1 C19 1.349(10) . ?
N1 C23 1.354(10) . ?
N2 C28 1.332(10) . ?
N2 C26 1.347(10) . ?
N2 Cd3 2.372(6) 1_544 ?
N3 C33 1.339(9) . ?
N3 C29 1.341(11) . ?
C1 C2 1.409(10) . ?
C1 C6 1.422(9) . ?
C1 C7 1.517(10) . ?
C2 C3 1.389(12) . ?
C3 C4 1.399(12) . ?
C4 C5 1.392(10) . ?
C5 C6 1.392(10) . ?
C5 C9 1.515(10) . ?
C6 C8 1.517(9) . ?
C9 Cd2 2.758(7) 2_663 ?
C10 C15 1.416(10) . ?
C10 C11 1.418(9) . ?
C10 C16 1.504(10) . ?
C11 C12 1.399(10) . ?
C11 C17 1.539(9) . ?
C12 C13 1.405(11) . ?
C12 C18 1.518(10) . ?
C13 C14 1.403(13) . ?
C14 C15 1.393(12) . ?
C19 C20 1.396(11) . ?
C20 C21 1.382(11) . ?
C21 C22 1.401(11) . ?
C21 C24 1.512(10) . ?
C22 C23 1.381(11) . ?
C24 C25 1.396(10) . ?
C24 C27 1.401(11) . ?
C25 C26 1.406(10) . ?
C27 C28 1.381(11) . ?
C29 C30 1.383(12) . ?
C30 C31 1.375(11) . ?
C31 C32 1.406(10) . ?
C31 C31 1.505(13) 2_764 ?
C32 C33 1.380(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O6 0.82 1.78 2.601(8) 176.5 1_556
O1W H1WA O4 1.08(12) 1.86(12) 2.880(8) 156(9) 2_663
O1W H1WB O7 0.77(8) 2.45(9) 3.064(9) 139(8) .
