#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508772.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_4508772
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            'C56 H36 Cd3 N2 O13'
_chemical_formula_weight         1282.07
_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                118.8000(10)
_cell_angle_beta                 101.9040(10)
_cell_angle_gamma                95.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8165(8)
_cell_length_b                   14.9807(9)
_cell_length_c                   14.9864(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2403.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20737
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.7884
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0366
_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)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                8187
_reflns_number_total             10603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060194fsup3.cif
_cod_data_source_block           cd
_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 2.4.2 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      P-1
_cod_database_code               4508772
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 0.856488(19) 0.978509(18) 0.963129(18) 0.02870(7) Uani 1 1 d .
Cd2 Cd 0.27078(2) 0.731411(19) 0.86546(2) 0.03651(8) Uani 1 1 d .
Cd3 Cd 0.568623(19) 0.863097(18) 0.933194(18) 0.03089(7) Uani 1 1 d .
N1 N 0.2088(3) 0.6262(2) 0.6813(2) 0.0435(8) Uani 1 1 d .
N2 N 0.1483(2) 0.1774(2) 0.1845(2) 0.0368(7) Uani 1 1 d .
O1 O 1.1208(2) 0.68405(18) 0.8970(2) 0.0479(7) Uani 1 1 d .
O2 O 1.14808(19) 0.85065(18) 0.95083(18) 0.0371(6) Uani 1 1 d .
O3 O 0.54542(18) 0.99216(18) 1.09017(18) 0.0392(6) Uani 1 1 d .
O4 O 0.61294(17) 1.15714(17) 1.14929(17) 0.0339(5) Uani 1 1 d .
O5 O 0.99896(17) 0.95260(16) 1.06251(16) 0.0279(5) Uani 1 1 d .
O6 O 0.74146(16) 0.91994(16) 1.02903(15) 0.0289(5) Uani 1 1 d .
O7 O 0.5297(2) 0.70762(19) 0.9148(2) 0.0593(8) Uani 1 1 d .
O8 O 0.3636(2) 0.6023(2) 0.8286(2) 0.0605(8) Uani 1 1 d .
O9 O 0.3255(2) 0.0440(2) 0.15667(19) 0.0596(8) Uani 1 1 d .
O10 O 0.4217(2) 0.2062(2) 0.2357(2) 0.0568(8) Uani 1 1 d .
O11 O 0.3424(2) 0.41740(19) 0.6635(2) 0.0508(7) Uani 1 1 d .
H11A H 0.3224 0.4682 0.7043 0.076 Uiso 1 1 calc R
O12 O 0.4722(2) 0.3289(2) 0.4397(2) 0.0575(8) Uani 1 1 d .
H12A H 0.4673 0.3123 0.3780 0.086 Uiso 1 1 calc R
O13 O 0.3614(2) 0.8267(2) 1.0457(2) 0.0569(8) Uani 1 1 d .
H13A H 0.3792 0.8987 1.0752 0.068 Uiso 1 1 calc R
C1 C 1.1009(3) 0.7724(3) 0.9508(3) 0.0338(8) Uani 1 1 d .
C2 C 1.0255(3) 0.7799(2) 1.0178(2) 0.0292(7) Uani 1 1 d .
C3 C 0.9995(3) 0.6939(3) 1.0265(3) 0.0363(8) Uani 1 1 d .
H3A H 1.0298 0.6370 0.9921 0.044 Uiso 1 1 calc R
C4 C 0.9291(3) 0.6880(3) 1.0854(3) 0.0355(8) Uani 1 1 d .
C5 C 0.8982(3) 0.5974(3) 1.0897(3) 0.0503(10) Uani 1 1 d .
H5A H 0.9259 0.5392 1.0533 0.060 Uiso 1 1 calc R
C6 C 0.8293(3) 0.5935(3) 1.1456(3) 0.0572(11) Uani 1 1 d .
H6A H 0.8101 0.5331 1.1475 0.069 Uiso 1 1 calc R
C7 C 0.7871(3) 0.6807(3) 1.2008(3) 0.0565(11) Uani 1 1 d .
H7A H 0.7401 0.6781 1.2396 0.068 Uiso 1 1 calc R
C8 C 0.8145(3) 0.7700(3) 1.1983(3) 0.0423(9) Uani 1 1 d .
H8A H 0.7862 0.8274 1.2358 0.051 Uiso 1 1 calc R
C9 C 0.8853(3) 0.7761(3) 1.1395(3) 0.0320(8) Uani 1 1 d .
C10 C 0.9133(2) 0.8660(2) 1.1324(2) 0.0261(7) Uani 1 1 d .
C11 C 0.9805(2) 0.8686(2) 1.0706(2) 0.0272(7) Uani 1 1 d .
C12 C 0.8676(2) 0.9593(2) 1.1908(2) 0.0254(7) Uani 1 1 d .
C13 C 0.9161(3) 1.0298(3) 1.3023(2) 0.0305(8) Uani 1 1 d .
C14 C 1.0089(3) 1.0177(3) 1.3621(3) 0.0401(9) Uani 1 1 d .
H14A H 1.0396 0.9608 1.3287 0.048 Uiso 1 1 calc R
C15 C 1.0542(3) 1.0887(3) 1.4685(3) 0.0515(11) Uani 1 1 d .
H15A H 1.1148 1.0790 1.5063 0.062 Uiso 1 1 calc R
C16 C 1.0108(3) 1.1753(3) 1.5212(3) 0.0506(11) Uani 1 1 d .
H16A H 1.0420 1.2229 1.5935 0.061 Uiso 1 1 calc R
C17 C 0.9226(3) 1.1893(3) 1.4658(3) 0.0434(9) Uani 1 1 d .
H17A H 0.8945 1.2476 1.5008 0.052 Uiso 1 1 calc R
C18 C 0.8722(3) 1.1177(3) 1.3564(2) 0.0310(8) Uani 1 1 d .
C19 C 0.7783(3) 1.1295(3) 1.2998(3) 0.0328(8) Uani 1 1 d .
H19A H 0.7474 1.1855 1.3356 0.039 Uiso 1 1 calc R
C20 C 0.7308(2) 1.0611(2) 1.1934(2) 0.0263(7) Uani 1 1 d .
C21 C 0.6245(3) 1.0698(3) 1.1396(2) 0.0292(7) Uani 1 1 d .
C22 C 0.7794(2) 0.9768(2) 1.1360(2) 0.0261(7) Uani 1 1 d .
C23 C 0.4667(4) 0.6197(3) 0.8483(3) 0.0449(10) Uani 1 1 d .
C24 C 0.5165(3) 0.5299(3) 0.7897(3) 0.0372(8) Uani 1 1 d .
C25 C 0.6260(3) 0.5406(3) 0.8232(3) 0.0443(9) Uani 1 1 d .
H25A H 0.6674 0.6025 0.8839 0.053 Uiso 1 1 calc R
C26 C 0.6791(3) 0.4618(3) 0.7697(3) 0.0404(9) Uani 1 1 d .
C27 C 0.7938(3) 0.4735(4) 0.8048(3) 0.0607(12) Uani 1 1 d .
H27A H 0.8359 0.5356 0.8648 0.073 Uiso 1 1 calc R
C28 C 0.8430(4) 0.3955(4) 0.7520(4) 0.0702(14) Uani 1 1 d .
H28A H 0.9184 0.4043 0.7757 0.084 Uiso 1 1 calc R
C29 C 0.7801(4) 0.3020(4) 0.6621(4) 0.0630(12) Uani 1 1 d .
H29A H 0.8136 0.2478 0.6274 0.076 Uiso 1 1 calc R
C30 C 0.6711(3) 0.2894(3) 0.6250(3) 0.0514(10) Uani 1 1 d .
H30A H 0.6314 0.2271 0.5637 0.062 Uiso 1 1 calc R
C31 C 0.6154(3) 0.3680(3) 0.6764(3) 0.0372(8) Uani 1 1 d .
C32 C 0.5010(3) 0.3559(3) 0.6401(3) 0.0330(8) Uani 1 1 d .
C33 C 0.4519(3) 0.4339(3) 0.6969(3) 0.0342(8) Uani 1 1 d .
C34 C 0.4369(3) 0.2552(3) 0.5408(3) 0.0347(8) Uani 1 1 d .
C35 C 0.3951(3) 0.1678(3) 0.5463(3) 0.0379(9) Uani 1 1 d .
C36 C 0.4039(3) 0.1715(3) 0.6435(3) 0.0489(10) Uani 1 1 d .
H36A H 0.4354 0.2344 0.7072 0.059 Uiso 1 1 calc R
C37 C 0.3668(4) 0.0844(3) 0.6455(4) 0.0602(12) Uani 1 1 d .
H37A H 0.3742 0.0886 0.7105 0.072 Uiso 1 1 calc R
C38 C 0.3180(4) -0.0106(4) 0.5519(4) 0.0691(14) Uani 1 1 d .
H38A H 0.2930 -0.0695 0.5544 0.083 Uiso 1 1 calc R
C39 C 0.3072(4) -0.0170(3) 0.4570(4) 0.0627(12) Uani 1 1 d .
H39A H 0.2739 -0.0806 0.3946 0.075 Uiso 1 1 calc R
C40 C 0.3452(3) 0.0705(3) 0.4512(3) 0.0436(9) Uani 1 1 d .
C41 C 0.3378(3) 0.0639(3) 0.3540(3) 0.0467(10) Uani 1 1 d .
H41A H 0.3031 0.0006 0.2918 0.056 Uiso 1 1 calc R
C42 C 0.3791(3) 0.1460(3) 0.3462(3) 0.0393(9) Uani 1 1 d .
C43 C 0.3742(3) 0.1308(4) 0.2392(3) 0.0477(10) Uani 1 1 d .
C44 C 0.4286(3) 0.2440(3) 0.4422(3) 0.0382(9) Uani 1 1 d .
C45 C 0.1251(3) 0.5457(3) 0.6385(3) 0.0491(10) Uani 1 1 d .
H45A H 0.0750 0.5486 0.6762 0.059 Uiso 1 1 calc R
C46 C 0.1085(3) 0.4573(3) 0.5403(3) 0.0487(10) Uani 1 1 d .
H46A H 0.0489 0.4020 0.5135 0.058 Uiso 1 1 calc R
C47 C 0.1809(3) 0.4515(3) 0.4820(3) 0.0393(9) Uani 1 1 d .
C48 C 0.2670(3) 0.5366(3) 0.5259(3) 0.0455(10) Uani 1 1 d .
H48A H 0.3167 0.5371 0.4888 0.055 Uiso 1 1 calc R
C49 C 0.2784(3) 0.6206(3) 0.6251(3) 0.0471(10) Uani 1 1 d .
H49A H 0.3380 0.6766 0.6545 0.057 Uiso 1 1 calc R
C50 C 0.1685(3) 0.3558(3) 0.3777(3) 0.0396(9) Uani 1 1 d .
C51 C 0.1250(4) 0.2586(3) 0.3574(3) 0.0594(12) Uani 1 1 d .
H51A H 0.1018 0.2510 0.4087 0.071 Uiso 1 1 calc R
C52 C 0.1161(4) 0.1725(3) 0.2606(3) 0.0589(12) Uani 1 1 d .
H52A H 0.0858 0.1071 0.2479 0.071 Uiso 1 1 calc R
C53 C 0.2024(4) 0.3614(3) 0.2989(3) 0.0536(11) Uani 1 1 d .
H53A H 0.2328 0.4258 0.3094 0.064 Uiso 1 1 calc R
C54 C 0.1908(3) 0.2712(3) 0.2047(3) 0.0469(10) Uani 1 1 d .
H54A H 0.2141 0.2764 0.1523 0.056 Uiso 1 1 calc R
C55 C 0.3400(9) 0.7012(8) 1.1028(7) 0.286(8) Uani 1 1 d .
H55A H 0.3749 0.6936 1.1612 0.428 Uiso 1 1 calc R
H55D H 0.3434 0.6432 1.0374 0.428 Uiso 1 1 calc R
H55B H 0.2649 0.7027 1.1007 0.428 Uiso 1 1 calc R
C56 C 0.3931(7) 0.7934(6) 1.1160(5) 0.162(4) Uani 1 1 d .
H56A H 0.3922 0.8490 1.1850 0.195 Uiso 1 1 calc R
H56C H 0.4691 0.7896 1.1210 0.195 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
O5 Cd1 O2 79.34(8) 2_777 2_777
O5 Cd1 O6 165.18(7) 2_777 .
O2 Cd1 O6 99.05(8) 2_777 .
O5 Cd1 O5 78.00(8) 2_777 .
O2 Cd1 O5 108.99(8) 2_777 .
O6 Cd1 O5 88.76(7) . .
O5 Cd1 N2 87.21(9) 2_777 2_666
O2 Cd1 N2 153.74(10) 2_777 2_666
O6 Cd1 N2 99.52(9) . 2_666
O5 Cd1 N2 89.83(9) . 2_666
O5 Cd1 O9 114.95(9) 2_777 2_666
O2 Cd1 O9 84.52(9) 2_777 2_666
O6 Cd1 O9 79.33(9) . 2_666
O5 Cd1 O9 163.38(9) . 2_666
N2 Cd1 O9 80.85(9) 2_666 2_666
O1 Cd2 O4 153.29(8) 1_455 2_677
O1 Cd2 O8 107.84(10) 1_455 .
O4 Cd2 O8 98.86(10) 2_677 .
O1 Cd2 O13 90.87(10) 1_455 .
O4 Cd2 O13 86.32(9) 2_677 .
O8 Cd2 O13 94.93(10) . .
O1 Cd2 N1 96.70(10) 1_455 .
O4 Cd2 N1 89.94(10) 2_677 .
O8 Cd2 N1 76.22(10) . .
O13 Cd2 N1 169.77(10) . .
O1 Cd2 O2 54.30(8) 1_455 1_455
O4 Cd2 O2 99.56(8) 2_677 1_455
O8 Cd2 O2 158.13(10) . 1_455
O13 Cd2 O2 74.63(9) . 1_455
N1 Cd2 O2 115.42(9) . 1_455
O1 Cd2 C1 27.17(9) 1_455 1_455
O4 Cd2 C1 127.12(9) 2_677 1_455
O8 Cd2 C1 132.44(11) . 1_455
O13 Cd2 C1 78.51(10) . 1_455
N1 Cd2 C1 111.21(10) . 1_455
O2 Cd2 C1 27.58(8) 1_455 1_455
O6 Cd3 O7 101.37(10) . .
O6 Cd3 O10 103.46(9) . 2_666
O7 Cd3 O10 92.32(11) . 2_666
O6 Cd3 O4 167.14(8) . 2_677
O7 Cd3 O4 90.08(10) . 2_677
O10 Cd3 O4 81.68(9) 2_666 2_677
O6 Cd3 O3 82.17(8) . .
O7 Cd3 O3 111.30(9) . .
O10 Cd3 O3 154.38(10) 2_666 .
O4 Cd3 O3 88.26(8) 2_677 .
C45 N1 C49 117.3(3) . .
C45 N1 Cd2 118.6(3) . .
C49 N1 Cd2 118.9(2) . .
C54 N2 C52 116.9(3) . .
C54 N2 Cd1 125.6(2) . 2_666
C52 N2 Cd1 117.1(3) . 2_666
C1 O1 Cd2 99.8(2) . 1_655
C1 O2 Cd1 132.6(2) . 2_777
C1 O2 Cd2 84.09(19) . 1_655
Cd1 O2 Cd2 140.86(10) 2_777 1_655
C21 O3 Cd3 111.91(19) . .
C21 O4 Cd2 127.4(2) . 2_677
C21 O4 Cd3 107.5(2) . 2_677
Cd2 O4 Cd3 113.21(9) 2_677 2_677
C11 O5 Cd1 130.01(19) . 2_777
C11 O5 Cd1 117.36(18) . .
Cd1 O5 Cd1 102.00(8) 2_777 .
C22 O6 Cd3 126.46(18) . .
C22 O6 Cd1 107.95(17) . .
Cd3 O6 Cd1 115.01(9) . .
C23 O7 Cd3 138.1(3) . .
C23 O8 Cd2 122.5(3) . .
C43 O9 Cd1 121.6(2) . 2_666
C43 O10 Cd3 105.3(2) . 2_666
C56 O13 Cd2 130.1(3) . .
O1 C1 O2 119.8(3) . .
O1 C1 C2 116.9(3) . .
O2 C1 C2 123.2(3) . .
O1 C1 Cd2 52.98(17) . 1_655
O2 C1 Cd2 68.33(17) . 1_655
C2 C1 Cd2 161.1(2) . 1_655
C3 C2 C11 119.5(3) . .
C3 C2 C1 116.0(3) . .
C11 C2 C1 124.4(3) . .
C2 C3 C4 123.0(3) . .
C3 C4 C5 122.7(3) . .
C3 C4 C9 118.1(3) . .
C5 C4 C9 119.1(3) . .
C6 C5 C4 121.5(4) . .
C5 C6 C7 119.8(4) . .
C8 C7 C6 120.6(4) . .
C7 C8 C9 121.0(3) . .
C8 C9 C4 118.0(3) . .
C8 C9 C10 122.7(3) . .
C4 C9 C10 119.3(3) . .
C11 C10 C9 121.5(3) . .
C11 C10 C12 119.4(3) . .
C9 C10 C12 119.0(3) . .
O5 C11 C10 118.7(3) . .
O5 C11 C2 122.7(3) . .
C10 C11 C2 118.5(3) . .
C22 C12 C13 120.5(3) . .
C22 C12 C10 119.6(3) . .
C13 C12 C10 119.9(3) . .
C14 C13 C18 117.6(3) . .
C14 C13 C12 123.0(3) . .
C18 C13 C12 119.3(3) . .
C15 C14 C13 121.0(4) . .
C14 C15 C16 121.1(4) . .
C17 C16 C15 119.2(3) . .
C16 C17 C18 121.8(4) . .
C19 C18 C17 122.1(3) . .
C19 C18 C13 118.7(3) . .
C17 C18 C13 119.2(3) . .
C20 C19 C18 121.9(3) . .
C19 C20 C22 119.9(3) . .
C19 C20 C21 119.8(3) . .
C22 C20 C21 120.1(3) . .
O3 C21 O4 120.7(3) . .
O3 C21 C20 119.2(3) . .
O4 C21 C20 119.9(3) . .
O6 C22 C12 121.5(3) . .
O6 C22 C20 119.0(3) . .
C12 C22 C20 119.3(3) . .
O7 C23 O8 123.9(4) . .
O7 C23 C24 118.2(4) . .
O8 C23 C24 117.9(4) . .
C25 C24 C33 119.0(3) . .
C25 C24 C23 119.2(3) . .
C33 C24 C23 121.8(3) . .
C24 C25 C26 122.5(3) . .
C25 C26 C27 122.2(4) . .
C25 C26 C31 118.4(3) . .
C27 C26 C31 119.4(4) . .
C28 C27 C26 121.0(4) . .
C27 C28 C29 119.7(4) . .
C30 C29 C28 120.7(4) . .
C29 C30 C31 122.1(4) . .
C30 C31 C32 123.1(3) . .
C30 C31 C26 117.1(3) . .
C32 C31 C26 119.8(3) . .
C33 C32 C31 119.8(3) . .
C33 C32 C34 122.3(3) . .
C31 C32 C34 117.9(3) . .
O11 C33 C32 118.2(3) . .
O11 C33 C24 121.4(3) . .
C32 C33 C24 120.5(3) . .
C44 C34 C35 119.2(3) . .
C44 C34 C32 119.8(3) . .
C35 C34 C32 120.7(3) . .
C36 C35 C34 122.8(3) . .
C36 C35 C40 117.5(3) . .
C34 C35 C40 119.7(3) . .
C37 C36 C35 121.0(4) . .
C36 C37 C38 121.1(4) . .
C39 C38 C37 119.6(4) . .
C38 C39 C40 121.3(4) . .
C41 C40 C39 121.7(4) . .
C41 C40 C35 118.7(3) . .
C39 C40 C35 119.5(4) . .
C42 C41 C40 122.9(3) . .
C41 C42 C44 118.1(3) . .
C41 C42 C43 119.6(4) . .
C44 C42 C43 122.2(4) . .
O9 C43 O10 122.4(4) . .
O9 C43 C42 119.8(4) . .
O10 C43 C42 117.7(4) . .
O12 C44 C34 117.7(3) . .
O12 C44 C42 120.9(3) . .
C34 C44 C42 121.3(3) . .
N1 C45 C46 123.0(4) . .
C45 C46 C47 119.7(4) . .
C48 C47 C46 117.2(3) . .
C48 C47 C50 121.4(3) . .
C46 C47 C50 121.3(3) . .
C49 C48 C47 119.3(4) . .
N1 C49 C48 123.5(4) . .
C51 C50 C53 117.4(3) . .
C51 C50 C47 121.2(3) . .
C53 C50 C47 121.4(3) . .
C50 C51 C52 119.3(4) . .
N2 C52 C51 123.6(4) . .
C54 C53 C50 119.4(4) . .
N2 C54 C53 123.5(4) . .
O13 C56 C55 123.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.227(2) 2_777
Cd1 O2 2.257(2) 2_777
Cd1 O6 2.260(2) .
Cd1 O5 2.296(2) .
Cd1 N2 2.301(3) 2_666
Cd1 O9 2.513(3) 2_666
Cd2 O1 2.204(2) 1_455
Cd2 O4 2.253(2) 2_677
Cd2 O8 2.267(3) .
Cd2 O13 2.315(3) .
Cd2 N1 2.323(3) .
Cd2 O2 2.542(2) 1_455
Cd2 C1 2.720(3) 1_455
Cd3 O6 2.202(2) .
Cd3 O7 2.203(3) .
Cd3 O10 2.264(3) 2_666
Cd3 O4 2.314(2) 2_677
Cd3 O3 2.319(2) .
N1 C45 1.320(4) .
N1 C49 1.331(4) .
N2 C54 1.319(4) .
N2 C52 1.322(4) .
N2 Cd1 2.301(3) 2_666
O1 C1 1.261(4) .
O1 Cd2 2.204(2) 1_655
O2 C1 1.266(4) .
O2 Cd1 2.257(2) 2_777
O2 Cd2 2.542(2) 1_655
O3 C21 1.251(4) .
O4 C21 1.272(4) .
O4 Cd2 2.253(2) 2_677
O4 Cd3 2.314(2) 2_677
O5 C11 1.325(4) .
O5 Cd1 2.227(2) 2_777
O6 C22 1.348(3) .
O7 C23 1.258(4) .
O8 C23 1.264(5) .
O9 C43 1.260(4) .
O9 Cd1 2.513(3) 2_666
O10 C43 1.260(5) .
O10 Cd3 2.264(3) 2_666
O11 C33 1.343(4) .
O12 C44 1.361(4) .
O13 C56 1.375(7) .
C1 C2 1.506(4) .
C1 Cd2 2.720(3) 1_655
C2 C3 1.373(5) .
C2 C11 1.430(4) .
C3 C4 1.410(5) .
C4 C5 1.414(5) .
C4 C9 1.418(4) .
C5 C6 1.352(5) .
C6 C7 1.401(5) .
C7 C8 1.371(5) .
C8 C9 1.414(4) .
C9 C10 1.419(4) .
C10 C11 1.400(4) .
C10 C12 1.500(4) .
C12 C22 1.379(4) .
C12 C13 1.429(4) .
C13 C14 1.417(5) .
C13 C18 1.418(4) .
C14 C15 1.371(5) .
C15 C16 1.395(5) .
C16 C17 1.355(5) .
C17 C18 1.412(4) .
C18 C19 1.400(4) .
C19 C20 1.368(4) .
C20 C22 1.430(4) .
C20 C21 1.484(4) .
C23 C24 1.498(5) .
C24 C25 1.355(5) .
C24 C33 1.435(4) .
C25 C26 1.402(5) .
C26 C27 1.418(5) .
C26 C31 1.419(5) .
C27 C28 1.359(6) .
C28 C29 1.395(6) .
C29 C30 1.352(5) .
C30 C31 1.415(5) .
C31 C32 1.416(5) .
C32 C33 1.375(4) .
C32 C34 1.505(4) .
C34 C44 1.383(5) .
C34 C35 1.414(5) .
C35 C36 1.411(5) .
C35 C40 1.419(5) .
C36 C37 1.362(5) .
C37 C38 1.389(6) .
C38 C39 1.355(6) .
C39 C40 1.404(5) .
C40 C41 1.393(5) .
C41 C42 1.359(5) .
C42 C44 1.428(5) .
C42 C43 1.494(5) .
C45 C46 1.380(5) .
C46 C47 1.381(5) .
C47 C48 1.379(5) .
C47 C50 1.489(5) .
C48 C49 1.374(5) .
C50 C51 1.369(5) .
C50 C53 1.375(5) .
C51 C52 1.371(5) .
C53 C54 1.370(5) .
C55 C56 1.383(9) .
