#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508771
loop_
_publ_author_name
'Zhang, Ling-Yun'
'Zhang, Jie-Peng'
'Lin, Yan-Yong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Three Coordination
 Polymers of Cadmium Dicarboxylates
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1684
_journal_paper_doi               10.1021/cg060194f
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C68 H48.5 Cd3 N4 O17.25'
_chemical_formula_weight         1534.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 131.4200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.0998(15)
_cell_length_b                   24.0457(12)
_cell_length_c                   23.0064(11)
_cell_measurement_temperature    293(2)
_cell_volume                     12901.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53054
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.6209
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6132
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14613
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                11895
_reflns_number_total             14613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060194fsup2.cif
_cod_data_source_block           cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C68 H48.50 Cd3 N4 O17.25'
_cod_database_code               4508771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.044187(10) 0.461141(9) 0.978716(14) 0.02328(7) Uani 1 1 d . . .
Cd2 Cd 0.198986(10) 0.374988(9) 1.041253(13) 0.02211(7) Uani 1 1 d . . .
Cd3 Cd 0.139063(10) 0.324180(9) 1.135402(13) 0.02345(7) Uani 1 1 d . . .
O1 O 0.27703(11) 0.56888(10) 1.58539(14) 0.0348(6) Uani 1 1 d . . .
O2 O 0.23007(11) 0.60757(11) 1.47115(15) 0.0358(6) Uani 1 1 d . . .
O3 O 0.24888(11) 0.57409(11) 1.38400(14) 0.0357(6) Uani 1 1 d . . .
H3 H 0.2341 0.5908 1.3997 0.054 Uiso 1 1 d R . .
O4 O 0.26072(12) 0.44579(11) 1.35414(14) 0.0407(6) Uani 1 1 d . . .
H4A H 0.2387 0.4210 1.3245 0.061 Uiso 1 1 calc R . .
O5 O 0.20275(11) 0.38550(10) 1.23584(14) 0.0343(6) Uani 1 1 d . . .
O6 O 0.20151(11) 0.39634(10) 1.14036(14) 0.0340(6) Uani 1 1 d . . .
O7 O 0.05767(12) 0.27055(10) 1.07987(15) 0.0384(6) Uani 1 1 d . . .
O8 O 0.10957(12) 0.29177(11) 1.20325(16) 0.0389(6) Uani 1 1 d . . .
O9 O 0.07737(12) 0.26649(12) 1.27599(16) 0.0450(7) Uani 1 1 d . . .
H9 H 0.0974 0.2816 1.2673 0.068 Uiso 1 1 d R . .
O10 O 0.13068(11) 0.29606(11) 1.03344(14) 0.0354(6) Uani 1 1 d . . .
O11 O 0.14210(11) 0.30941(11) 0.94985(14) 0.0365(6) Uani 1 1 d . . .
O12 O 0.07332(11) 0.26679(11) 0.81498(14) 0.0364(6) Uani 1 1 d . . .
H12 H 0.0976 0.2877 0.8535 0.055 Uiso 1 1 d R . .
O13 O 0.04549(11) 0.48168(11) 0.88099(14) 0.0381(6) Uani 1 1 d . A .
O14 O 0.11779(11) 0.42956(11) 0.97279(15) 0.0402(6) Uani 1 1 d . A .
O15 O 0.07848(10) 0.40028(9) 1.08472(14) 0.0295(5) Uani 1 1 d . . .
O16 O 0.02562(11) 0.46939(10) 1.06598(16) 0.0350(6) Uani 1 1 d . . .
N1 N 0.20862(13) 0.25731(12) 1.21160(17) 0.0312(6) Uani 1 1 d . . .
N2 N 0.39260(13) 0.03297(12) 1.44686(19) 0.0339(7) Uani 1 1 d . . .
N3 N -0.02347(12) 0.39387(11) 0.89519(17) 0.0289(6) Uani 1 1 d . . .
N4 N -0.23098(12) 0.19229(11) 0.62547(16) 0.0270(6) Uani 1 1 d . . .
C1 C 0.27124(15) 0.57825(13) 1.5268(2) 0.0276(7) Uani 1 1 d . . .
C2 C 0.31279(15) 0.55433(13) 1.52129(19) 0.0271(7) Uani 1 1 d . . .
C3 C 0.36296(16) 0.53179(17) 1.5853(2) 0.0391(9) Uani 1 1 d . . .
H3A H 0.3710 0.5315 1.6320 0.047 Uiso 1 1 calc R . .
C4 C 0.40299(17) 0.5089(2) 1.5816(2) 0.0478(11) Uani 1 1 d . . .
C5 C 0.4550(2) 0.4855(3) 1.6477(3) 0.089(2) Uani 1 1 d . . .
H5A H 0.4637 0.4859 1.6949 0.107 Uiso 1 1 calc R . .
C6 C 0.4925(2) 0.4622(3) 1.6430(3) 0.096(2) Uani 1 1 d . . .
H6A H 0.5265 0.4465 1.6868 0.115 Uiso 1 1 calc R . .
C7 C 0.4804(2) 0.4619(2) 1.5733(3) 0.0688(16) Uani 1 1 d . . .
H7A H 0.5067 0.4467 1.5711 0.083 Uiso 1 1 calc R . .
C8 C 0.43005(18) 0.48371(19) 1.5074(3) 0.0478(10) Uani 1 1 d . . .
H8A H 0.4225 0.4828 1.4610 0.057 Uiso 1 1 calc R . .
C9 C 0.38990(15) 0.50738(16) 1.5098(2) 0.0357(8) Uani 1 1 d . . .
C10 C 0.33609(15) 0.52822(13) 1.4423(2) 0.0277(7) Uani 1 1 d . . .
C11 C 0.29959(14) 0.55291(14) 1.44901(19) 0.0272(7) Uani 1 1 d . . .
C12 C 0.31639(14) 0.51710(14) 1.3645(2) 0.0276(7) Uani 1 1 d . . .
C13 C 0.33550(15) 0.54821(14) 1.3331(2) 0.0303(7) Uani 1 1 d . . .
C14 C 0.37222(16) 0.59491(16) 1.3724(3) 0.0394(9) Uani 1 1 d . . .
H14A H 0.3863 0.6041 1.4216 0.047 Uiso 1 1 calc R . .
C15 C 0.3870(2) 0.62628(18) 1.3388(3) 0.0525(12) Uani 1 1 d . . .
H15A H 0.4110 0.6568 1.3653 0.063 Uiso 1 1 calc R . .
C16 C 0.3667(2) 0.6136(2) 1.2655(3) 0.0619(14) Uani 1 1 d . . .
H16A H 0.3765 0.6361 1.2429 0.074 Uiso 1 1 calc R . .
C17 C 0.3321(2) 0.56783(19) 1.2259(3) 0.0531(11) Uani 1 1 d . . .
H17A H 0.3194 0.5591 1.1773 0.064 Uiso 1 1 calc R . .
C18 C 0.31594(17) 0.53418(15) 1.2589(2) 0.0346(8) Uani 1 1 d . . .
C19 C 0.27918(16) 0.48785(15) 1.2193(2) 0.0338(8) Uani 1 1 d . . .
H19A H 0.2672 0.4777 1.1716 0.041 Uiso 1 1 calc R . .
C20 C 0.26085(15) 0.45760(13) 1.2500(2) 0.0276(7) Uani 1 1 d . . .
C21 C 0.27944(15) 0.47346(14) 1.32310(19) 0.0280(7) Uani 1 1 d . . .
C22 C 0.21987(15) 0.41062(13) 1.20576(19) 0.0277(7) Uani 1 1 d . . .
C23 C 0.06540(17) 0.26947(14) 1.1407(2) 0.0333(8) Uani 1 1 d . . .
C24 C 0.02388(17) 0.24124(14) 1.1423(2) 0.0354(8) Uani 1 1 d . . .
C25 C -0.0228(2) 0.21595(18) 1.0769(3) 0.0481(11) Uani 1 1 d . . .
H25A H -0.0284 0.2173 1.0319 0.058 Uiso 1 1 calc R . .
C26 C -0.0630(2) 0.1875(2) 1.0762(3) 0.0626(14) Uani 1 1 d . . .
C27 C -0.1111(3) 0.1597(3) 1.0095(4) 0.094(2) Uani 1 1 d . . .
H27A H -0.1178 0.1607 0.9637 0.113 Uiso 1 1 calc R . .
C28 C -0.1476(4) 0.1313(3) 1.0124(5) 0.132(4) Uani 1 1 d . . .
H28A H -0.1797 0.1138 0.9680 0.158 Uiso 1 1 calc R . .
C29 C -0.1373(4) 0.1280(3) 1.0823(5) 0.127(4) Uani 1 1 d . . .
H29A H -0.1615 0.1074 1.0844 0.153 Uiso 1 1 calc R . .
C30 C -0.0932(3) 0.1543(2) 1.1438(4) 0.091(2) Uani 1 1 d . . .
H30A H -0.0878 0.1531 1.1886 0.109 Uiso 1 1 calc R . .
C31 C -0.0531(2) 0.18450(19) 1.1456(3) 0.0611(15) Uani 1 1 d . . .
C32 C -0.0053(2) 0.21189(16) 1.2129(3) 0.0457(10) Uani 1 1 d . . .
C33 C 0.03220(18) 0.23952(15) 1.2110(2) 0.0371(9) Uani 1 1 d . . .
C34 C 0.11780(14) 0.28491(14) 0.97065(19) 0.0276(7) Uani 1 1 d . . .
C35 C 0.07394(14) 0.24137(14) 0.91767(18) 0.0257(7) Uani 1 1 d . . .
C36 C 0.05172(15) 0.20830(14) 0.94097(19) 0.0281(7) Uani 1 1 d . . .
H36A H 0.0650 0.2127 0.9907 0.034 Uiso 1 1 calc R . .
C37 C 0.00964(15) 0.16812(14) 0.8919(2) 0.0286(7) Uani 1 1 d . . .
C38 C -0.01417(18) 0.13419(16) 0.9146(2) 0.0387(9) Uani 1 1 d . . .
H38A H -0.0010 0.1377 0.9643 0.046 Uiso 1 1 calc R . .
C39 C -0.0560(2) 0.09642(17) 0.8649(3) 0.0491(11) Uani 1 1 d . . .
H39A H -0.0714 0.0746 0.8807 0.059 Uiso 1 1 calc R . .
C40 C -0.0760(2) 0.09042(17) 0.7897(3) 0.0508(11) Uani 1 1 d . . .
H40A H -0.1040 0.0641 0.7563 0.061 Uiso 1 1 calc R . .
C41 C -0.05478(17) 0.12264(15) 0.7650(2) 0.0369(9) Uani 1 1 d . . .
H41A H -0.0692 0.1186 0.7147 0.044 Uiso 1 1 calc R . .
C42 C -0.01127(15) 0.16213(13) 0.81457(19) 0.0267(7) Uani 1 1 d . . .
C43 C 0.01168(13) 0.19654(13) 0.79057(17) 0.0221(6) Uani 1 1 d . . .
C44 C 0.05335(14) 0.23494(13) 0.84107(18) 0.0247(7) Uani 1 1 d . . .
C45A C 0.0946(6) 0.4333(5) 0.8508(6) 0.067(3) Uani 0.50 1 d PD A 1
H45A H 0.0707 0.4010 0.8255 0.101 Uiso 0.50 1 calc PR A 1
H45B H 0.1337 0.4234 0.8773 0.101 Uiso 0.50 1 calc PR A 1
H45C H 0.0822 0.4614 0.8129 0.101 Uiso 0.50 1 calc PR A 1
C45B C 0.1231(5) 0.4720(7) 0.8830(8) 0.096(5) Uani 0.50 1 d PD A 2
H45D H 0.1459 0.5045 0.9111 0.144 Uiso 0.50 1 calc PR A 2
H45E H 0.0962 0.4801 0.8284 0.144 Uiso 0.50 1 calc PR A 2
H45F H 0.1476 0.4420 0.8931 0.144 Uiso 0.50 1 calc PR A 2
C46 C 0.0906(2) 0.4554(2) 0.9089(3) 0.0699(17) Uani 1 1 d D . .
C47 C 0.0620(3) 0.4118(2) 1.1730(3) 0.0724(17) Uani 1 1 d . . .
H47A H 0.0413 0.4376 1.1784 0.109 Uiso 1 1 calc R . .
H47B H 0.1018 0.4125 1.2189 0.109 Uiso 1 1 calc R . .
H47C H 0.0470 0.3750 1.1655 0.109 Uiso 1 1 calc R . .
C48 C 0.05530(16) 0.42764(14) 1.1047(2) 0.0319(8) Uani 1 1 d . . .
C49 C 0.3896(2) 0.0773(2) 1.4776(3) 0.0712(17) Uani 1 1 d . . .
H49A H 0.4118 0.0781 1.5311 0.085 Uiso 1 1 calc R . .
C50 C 0.3552(2) 0.1228(2) 1.4349(3) 0.0675(17) Uani 1 1 d . . .
H50A H 0.3555 0.1534 1.4598 0.081 Uiso 1 1 calc R . .
C51 C 0.32050(15) 0.12286(14) 1.3553(2) 0.0299(7) Uani 1 1 d . . .
C52 C 0.32342(17) 0.07609(15) 1.3236(2) 0.0427(10) Uani 1 1 d . . .
H52A H 0.3011 0.0736 1.2702 0.051 Uiso 1 1 calc R . .
C53 C 0.35941(16) 0.03296(15) 1.3708(2) 0.0411(10) Uani 1 1 d . . .
H53A H 0.3603 0.0019 1.3475 0.049 Uiso 1 1 calc R . .
C54 C 0.28233(15) 0.16975(14) 1.3066(2) 0.0296(7) Uani 1 1 d . . .
C55 C 0.2764(2) 0.21580(17) 1.3367(2) 0.0508(12) Uani 1 1 d . . .
H55A H 0.2971 0.2182 1.3897 0.061 Uiso 1 1 calc R . .
C56 C 0.2399(2) 0.25799(17) 1.2883(2) 0.0522(12) Uani 1 1 d . . .
H56A H 0.2367 0.2886 1.3099 0.063 Uiso 1 1 calc R . .
C57 C 0.25010(15) 0.16941(13) 1.2274(2) 0.0292(7) Uani 1 1 d . . .
H57A H 0.2527 0.1395 1.2042 0.035 Uiso 1 1 calc R . .
C58 C 0.21409(14) 0.21324(13) 1.1827(2) 0.0269(7) Uani 1 1 d . . .
H58A H 0.1925 0.2117 1.1295 0.032 Uiso 1 1 calc R . .
C59 C -0.0646(2) 0.40489(18) 0.8212(3) 0.078(2) Uani 1 1 d . . .
H59A H -0.0671 0.4409 0.8044 0.094 Uiso 1 1 calc R . .
C60 C -0.1044(2) 0.36652(19) 0.7668(3) 0.085(2) Uani 1 1 d . . .
H60A H -0.1316 0.3769 0.7150 0.102 Uiso 1 1 calc R . .
C61 C -0.10427(14) 0.31344(13) 0.78789(19) 0.0252(7) Uani 1 1 d . . .
C62 C -0.06280(19) 0.30278(16) 0.8652(2) 0.0513(12) Uani 1 1 d . . .
H62A H -0.0606 0.2677 0.8839 0.062 Uiso 1 1 calc R . .
C63 C -0.02391(19) 0.34328(16) 0.9161(2) 0.0488(11) Uani 1 1 d . . .
H63A H 0.0036 0.3341 0.9684 0.059 Uiso 1 1 calc R . .
C64 C -0.14766(13) 0.27140(13) 0.73121(19) 0.0236(6) Uani 1 1 d . . .
C65 C -0.14845(16) 0.21864(15) 0.7549(2) 0.0373(9) Uani 1 1 d . . .
H65A H -0.1211 0.2087 0.8069 0.045 Uiso 1 1 calc R . .
C66 C -0.18980(16) 0.18095(14) 0.7013(2) 0.0372(9) Uani 1 1 d . . .
H66A H -0.1892 0.1457 0.7186 0.045 Uiso 1 1 calc R . .
C67 C -0.18930(15) 0.28256(13) 0.6520(2) 0.0286(7) Uani 1 1 d . . .
H67A H -0.1900 0.3169 0.6327 0.034 Uiso 1 1 calc R . .
C68 C -0.22911(15) 0.24288(14) 0.60278(19) 0.0281(7) Uani 1 1 d . . .
H68A H -0.2566 0.2515 0.5503 0.034 Uiso 1 1 calc R . .
O1W O 0.0000 0.54694(19) 0.7500 0.0621(12) Uani 1 2 d S . .
H1WA H 0.0212 0.5404 0.7397 0.074 Uiso 0.50 1 d PR . .
H1WB H -0.0288 0.5683 0.7208 0.074 Uiso 0.50 1 d PR . .
O2W O 0.4329(3) 0.1409(3) 1.6478(4) 0.077(2) Uani 0.50 1 d P . .
H2WA H 0.4539 0.1433 1.6366 0.093 Uiso 0.50 1 d PR . .
H2WB H 0.4481 0.1394 1.6949 0.093 Uiso 0.50 1 d PR . .
O3W O 0.1537(8) 0.4920(7) 1.2886(13) 0.121(8) Uani 0.25 1 d P . .
H3WA H 0.1396 0.5182 1.2557 0.145 Uiso 0.25 1 d PR . .
H3WB H 0.1354 0.4796 1.3014 0.145 Uiso 0.25 1 d PR . .
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
N2 Cd1 N3 175.27(11) 4_557 .
N2 Cd1 O13 90.42(11) 4_557 .
N3 Cd1 O13 86.20(10) . .
N2 Cd1 O16 83.13(10) 4_557 5_567
N3 Cd1 O16 93.65(10) . 5_567
O13 Cd1 O16 91.59(9) . 5_567
N2 Cd1 O15 96.57(10) 4_557 .
N3 Cd1 O15 88.07(9) . .
O13 Cd1 O15 145.98(8) . .
O16 Cd1 O15 122.26(8) 5_567 .
N2 Cd1 O16 82.97(10) 4_557 .
N3 Cd1 O16 99.19(10) . .
O13 Cd1 O16 160.63(8) . .
O16 Cd1 O16 69.60(10) 5_567 .
O15 Cd1 O16 53.27(8) . .
N2 Cd1 O14 84.64(10) 4_557 .
N3 Cd1 O14 95.99(10) . .
O13 Cd1 O14 53.85(8) . .
O16 Cd1 O14 143.15(9) 5_567 .
O15 Cd1 O14 93.59(8) . .
O16 Cd1 O14 142.60(8) . .
O11 Cd2 O6 124.97(9) . .
O11 Cd2 O14 86.11(10) . .
O6 Cd2 O14 81.55(9) . .
O11 Cd2 O1 138.92(9) . 6_565
O6 Cd2 O1 95.52(9) . 6_565
O14 Cd2 O1 108.71(10) . 6_565
O11 Cd2 N4 90.85(10) . 8_556
O6 Cd2 N4 86.03(9) . 8_556
O14 Cd2 N4 162.36(10) . 8_556
O1 Cd2 N4 84.84(9) 6_565 8_556
O11 Cd2 O2 84.96(8) . 6_565
O6 Cd2 O2 150.01(9) . 6_565
O14 Cd2 O2 100.79(9) . 6_565
O1 Cd2 O2 55.15(8) 6_565 6_565
N4 Cd2 O2 96.23(10) 8_556 6_565
O11 Cd2 C1 112.05(9) . 6_565
O6 Cd2 C1 122.83(10) . 6_565
O14 Cd2 C1 107.51(10) . 6_565
O1 Cd2 C1 27.43(9) 6_565 6_565
N4 Cd2 C1 89.74(10) 8_556 6_565
O2 Cd2 C1 27.74(9) 6_565 6_565
O10 Cd3 N1 89.23(10) . .
O10 Cd3 O15 102.41(9) . .
N1 Cd3 O15 167.45(9) . .
O10 Cd3 O5 130.79(9) . .
N1 Cd3 O5 86.14(10) . .
O15 Cd3 O5 82.72(9) . .
O10 Cd3 O7 85.90(9) . .
N1 Cd3 O7 99.41(10) . .
O15 Cd3 O7 86.23(9) . .
O5 Cd3 O7 143.16(9) . .
O10 Cd3 O8 137.51(9) . .
N1 Cd3 O8 81.34(10) . .
O15 Cd3 O8 92.88(9) . .
O5 Cd3 O8 90.02(9) . .
O7 Cd3 O8 55.50(9) . .
O10 Cd3 O6 79.25(8) . .
N1 Cd3 O6 97.86(10) . .
O15 Cd3 O6 80.01(8) . .
O5 Cd3 O6 53.12(8) . .
O7 Cd3 O6 157.01(8) . .
O8 Cd3 O6 142.94(8) . .
O10 Cd3 C23 112.10(10) . .
N1 Cd3 C23 91.32(11) . .
O15 Cd3 C23 88.62(9) . .
O5 Cd3 C23 116.95(10) . .
O7 Cd3 C23 27.45(10) . .
O8 Cd3 C23 28.07(10) . .
O6 Cd3 C23 165.59(9) . .
C1 O1 Cd2 93.4(2) . 6_566
C1 O2 Cd2 90.30(19) . 6_566
C22 O5 Cd3 98.6(2) . .
C22 O6 Cd2 161.1(2) . .
C22 O6 Cd3 88.2(2) . .
Cd2 O6 Cd3 106.25(9) . .
C23 O7 Cd3 93.6(2) . .
C23 O8 Cd3 89.5(2) . .
C34 O10 Cd3 169.9(2) . .
C34 O11 Cd2 105.4(2) . .
C46 O13 Cd1 97.2(2) . .
C46 O14 Cd2 131.2(2) . .
C46 O14 Cd1 88.9(2) . .
Cd2 O14 Cd1 139.84(11) . .
C48 O15 Cd3 134.3(2) . .
C48 O15 Cd1 94.3(2) . .
Cd3 O15 Cd1 131.25(10) . .
C48 O16 Cd1 155.2(2) . 5_567
C48 O16 Cd1 93.2(2) . .
Cd1 O16 Cd1 110.40(10) 5_567 .
C58 N1 C56 116.8(3) . .
C58 N1 Cd3 123.0(2) . .
C56 N1 Cd3 119.4(2) . .
C49 N2 C53 116.2(3) . .
C49 N2 Cd1 122.4(3) . 4_547
C53 N2 Cd1 121.3(2) . 4_547
C63 N3 C59 115.2(3) . .
C63 N3 Cd1 124.5(2) . .
C59 N3 Cd1 120.3(2) . .
C68 N4 C66 116.2(3) . .
C68 N4 Cd2 124.0(2) . 8_455
C66 N4 Cd2 119.9(2) . 8_455
O1 C1 O2 121.0(3) . .
O1 C1 C2 120.2(3) . .
O2 C1 C2 118.7(3) . .
O1 C1 Cd2 59.16(17) . 6_566
O2 C1 Cd2 61.96(17) . 6_566
C2 C1 Cd2 177.6(2) . 6_566
C3 C2 C11 119.4(3) . .
C3 C2 C1 119.9(3) . .
C11 C2 C1 120.7(3) . .
C2 C3 C4 121.0(3) . .
C5 C4 C3 121.2(4) . .
C5 C4 C9 119.1(4) . .
C3 C4 C9 119.6(4) . .
C6 C5 C4 120.7(5) . .
C5 C6 C7 120.2(5) . .
C8 C7 C6 121.1(4) . .
C7 C8 C9 120.3(4) . .
C8 C9 C4 118.6(4) . .
C8 C9 C10 122.3(4) . .
C4 C9 C10 119.1(3) . .
C11 C10 C9 119.4(3) . .
C11 C10 C12 120.0(3) . .
C9 C10 C12 120.1(3) . .
O3 C11 C10 118.6(3) . .
O3 C11 C2 120.1(3) . .
C10 C11 C2 121.2(3) . .
C21 C12 C13 119.5(3) . .
C21 C12 C10 117.6(3) . .
C13 C12 C10 122.9(3) . .
C12 C13 C14 121.7(3) . .
C12 C13 C18 119.8(3) . .
C14 C13 C18 118.5(3) . .
C15 C14 C13 120.6(4) . .
C14 C15 C16 121.1(4) . .
C17 C16 C15 120.5(4) . .
C16 C17 C18 120.1(4) . .
C17 C18 C19 122.0(4) . .
C17 C18 C13 119.2(4) . .
C19 C18 C13 118.7(3) . .
C20 C19 C18 121.4(3) . .
C19 C20 C21 118.9(3) . .
C19 C20 C22 120.6(3) . .
C21 C20 C22 120.4(3) . .
O4 C21 C12 117.6(3) . .
O4 C21 C20 120.7(3) . .
C12 C21 C20 121.7(3) . .
O6 C22 O5 120.1(3) . .
O6 C22 C20 122.2(3) . .
O5 C22 C20 117.7(3) . .
O7 C23 O8 121.2(3) . .
O7 C23 C24 120.7(4) . .
O8 C23 C24 118.0(3) . .
O7 C23 Cd3 58.94(19) . .
O8 C23 Cd3 62.38(18) . .
C24 C23 Cd3 178.1(3) . .
C25 C24 C33 119.5(4) . .
C25 C24 C23 119.2(4) . .
C33 C24 C23 121.3(4) . .
C24 C25 C26 121.1(4) . .
C27 C26 C31 118.9(5) . .
C27 C26 C25 122.3(5) . .
C31 C26 C25 118.8(4) . .
C28 C27 C26 120.2(6) . .
C27 C28 C29 120.7(6) . .
C30 C29 C28 119.2(6) . .
C29 C30 C31 123.4(6) . .
C32 C31 C26 119.8(4) . .
C32 C31 C30 122.6(5) . .
C26 C31 C30 117.6(5) . .
C33 C32 C31 119.5(4) . .
C33 C32 C32 119.0(5) . 2_557
C31 C32 C32 121.5(4) . 2_557
O9 C33 C32 118.6(4) . .
O9 C33 C24 120.3(3) . .
C32 C33 C24 121.2(4) . .
O10 C34 O11 121.3(3) . .
O10 C34 C35 121.0(3) . .
O11 C34 C35 117.7(3) . .
C36 C35 C44 119.2(3) . .
C36 C35 C34 120.6(3) . .
C44 C35 C34 120.2(3) . .
C35 C36 C37 121.8(3) . .
C36 C37 C38 122.5(3) . .
C36 C37 C42 118.8(3) . .
C38 C37 C42 118.6(3) . .
C39 C38 C37 121.3(3) . .
C38 C39 C40 119.8(4) . .
C41 C40 C39 120.9(4) . .
C40 C41 C42 121.1(4) . .
C41 C42 C43 122.5(3) . .
C41 C42 C37 118.2(3) . .
C43 C42 C37 119.3(3) . .
C44 C43 C42 119.8(3) . .
C44 C43 C43 117.7(3) . 2_556
C42 C43 C43 122.2(3) . 2_556
O12 C44 C43 117.3(3) . .
O12 C44 C35 121.6(3) . .
C43 C44 C35 121.1(3) . .
O13 C46 O14 120.0(3) . .
O13 C46 C45A 116.1(6) . .
O14 C46 C45A 117.8(5) . .
O13 C46 C45B 118.0(6) . .
O14 C46 C45B 118.2(6) . .
C45A C46 C45B 44.5(7) . .
O16 C48 O15 119.2(3) . .
O16 C48 C47 118.5(3) . .
O15 C48 C47 122.3(3) . .
N2 C49 C50 123.6(4) . .
C51 C50 C49 120.2(4) . .
C52 C51 C50 115.8(3) . .
C52 C51 C54 121.6(3) . .
C50 C51 C54 122.7(3) . .
C51 C52 C53 120.1(4) . .
N2 C53 C52 124.1(4) . .
C57 C54 C55 116.4(3) . .
C57 C54 C51 121.0(3) . .
C55 C54 C51 122.6(3) . .
C56 C55 C54 119.9(4) . .
N1 C56 C55 123.4(4) . .
C58 C57 C54 120.2(3) . .
N1 C58 C57 123.4(3) . .
N3 C59 C60 124.2(4) . .
C61 C60 C59 120.9(4) . .
C62 C61 C60 114.7(3) . .
C62 C61 C64 122.8(3) . .
C60 C61 C64 122.4(3) . .
C61 C62 C63 121.1(4) . .
N3 C63 C62 123.9(4) . .
C65 C64 C67 116.5(3) . .
C65 C64 C61 121.2(3) . .
C67 C64 C61 122.2(3) . .
C66 C65 C64 119.9(3) . .
N4 C66 C65 123.6(3) . .
C68 C67 C64 119.8(3) . .
N4 C68 C67 124.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.308(3) 4_557
Cd1 N3 2.321(3) .
Cd1 O13 2.328(3) .
Cd1 O16 2.368(2) 5_567
Cd1 O15 2.405(2) .
Cd1 O16 2.437(3) .
Cd1 O14 2.500(2) .
Cd2 O11 2.262(2) .
Cd2 O6 2.287(2) .
Cd2 O14 2.306(2) .
Cd2 O1 2.342(2) 6_565
Cd2 N4 2.352(3) 8_556
Cd2 O2 2.403(2) 6_565
Cd2 C1 2.723(3) 6_565
Cd3 O10 2.284(2) .
Cd3 N1 2.307(3) .
Cd3 O15 2.313(2) .
Cd3 O5 2.320(2) .
Cd3 O7 2.329(3) .
Cd3 O8 2.404(2) .
Cd3 O6 2.550(3) .
Cd3 C23 2.713(3) .
O1 C1 1.256(4) .
O1 Cd2 2.342(2) 6_566
O2 C1 1.267(4) .
O2 Cd2 2.403(2) 6_566
O3 C11 1.365(4) .
O4 C21 1.357(4) .
O5 C22 1.271(4) .
O6 C22 1.253(4) .
O7 C23 1.253(4) .
O8 C23 1.277(5) .
O9 C33 1.360(5) .
O10 C34 1.246(4) .
O11 C34 1.275(4) .
O12 C44 1.351(4) .
O13 C46 1.260(5) .
O14 C46 1.271(5) .
O15 C48 1.265(4) .
O16 C48 1.251(4) .
O16 Cd1 2.368(2) 5_567
N1 C58 1.320(4) .
N1 C56 1.337(5) .
N2 C49 1.317(5) .
N2 C53 1.318(5) .
N2 Cd1 2.308(3) 4_547
N3 C63 1.312(5) .
N3 C59 1.313(5) .
N4 C68 1.340(4) .
N4 C66 1.342(4) .
N4 Cd2 2.352(3) 8_455
C1 C2 1.495(5) .
C1 Cd2 2.723(3) 6_566
C2 C3 1.362(5) .
C2 C11 1.425(4) .
C3 C4 1.414(5) .
C4 C5 1.411(6) .
C4 C9 1.417(5) .
C5 C6 1.361(7) .
C6 C7 1.382(7) .
C7 C8 1.372(6) .
C8 C9 1.406(5) .
C9 C10 1.423(5) .
C10 C11 1.377(5) .
C10 C12 1.483(5) .
C12 C21 1.371(5) .
C12 C13 1.415(5) .
C13 C14 1.420(5) .
C13 C18 1.424(5) .
C14 C15 1.358(6) .
C15 C16 1.390(7) .
C16 C17 1.378(7) .
C17 C18 1.411(5) .
C18 C19 1.414(5) .
C19 C20 1.373(5) .
C20 C21 1.421(5) .
C20 C22 1.490(5) .
C23 C24 1.481(5) .
C24 C25 1.360(6) .
C24 C33 1.424(5) .
C25 C26 1.416(6) .
C26 C27 1.415(7) .
C26 C31 1.416(7) .
C27 C28 1.363(8) .
C28 C29 1.419(11) .
C29 C30 1.310(9) .
C30 C31 1.418(6) .
C31 C32 1.414(7) .
C32 C33 1.368(5) .
C32 C32 1.508(8) 2_557
C34 C35 1.498(5) .
C35 C36 1.374(5) .
C35 C44 1.431(4) .
C36 C37 1.402(5) .
C37 C38 1.414(5) .
C37 C42 1.440(5) .
C38 C39 1.363(6) .
C39 C40 1.409(6) .
C40 C41 1.360(5) .
C41 C42 1.411(5) .
C42 C43 1.421(4) .
C43 C44 1.375(5) .
C43 C43 1.489(6) 2_556
C45A C46 1.519(5) .
C45B C46 1.529(5) .
C47 C48 1.492(6) .
C49 C50 1.384(6) .
C50 C51 1.378(6) .
C51 C52 1.376(5) .
C51 C54 1.475(5) .
C52 C53 1.378(5) .
C54 C57 1.380(5) .
C54 C55 1.382(5) .
C55 C56 1.374(5) .
C57 C58 1.378(5) .
C59 C60 1.378(6) .
C60 C61 1.365(5) .
C61 C62 1.363(5) .
C61 C64 1.488(4) .
C62 C63 1.382(5) .
C64 C65 1.387(5) .
C64 C67 1.396(5) .
C65 C66 1.378(5) .
C67 C68 1.368(5) .
