#------------------------------------------------------------------------------
#$Date: 2021-05-18 11:36:02 +0300 (Tue, 18 May 2021) $
#$Revision: 265298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562640.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_1562640
loop_
_publ_author_name
'Zhao, Wen'
'Zhang, Li-Juan'
'Zhao, Xiao-Li'
_publ_section_title
;
 Structural variations and photoluminescent properties of a series of
 metal-organic frameworks constructed from
 5-(4-carboxybenzoylamino)-isophthalic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              250
_journal_page_last               256
_journal_paper_doi               10.1016/j.jssc.2013.03.030
_journal_volume                  202
_journal_year                    2013
_chemical_formula_sum            'C64 H60 Cd4.5 N7 O30'
_chemical_formula_weight         1912.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                104.7230(10)
_cell_angle_beta                 105.1510(10)
_cell_angle_gamma                101.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3042(7)
_cell_length_b                   15.5719(7)
_cell_length_c                   16.3522(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3484.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40613
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.446
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1898
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0344
_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)+(0.0233P)²+14.5782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                11513
_reflns_number_total             12184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-250.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H60 Cd4.50 N7 O30'
_cod_database_code               1562640
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 -0.248983(18) -0.033700(18) -0.461091(17) 0.01715(7) Uani 1 1 d . . .
Cd3 Cd -0.425549(19) 0.039998(19) -0.876116(19) 0.02126(8) Uani 1 1 d . . .
Cd4 Cd -0.092421(18) 0.051569(18) -0.207163(18) 0.01864(7) Uani 1 1 d . . .
Cd5 Cd -0.357619(19) 0.002640(18) -0.662540(18) 0.01788(7) Uani 1 1 d . . .
O15 O -0.38872(19) -0.1532(2) -0.50248(19) 0.0273(6) Uani 1 1 d . . .
O16 O -0.40809(18) -0.03608(17) -0.55000(17) 0.0195(5) Uani 1 1 d . . .
O17 O -0.15733(19) 0.16889(18) -0.22426(19) 0.0253(6) Uani 1 1 d . . .
O18 O -0.25023(18) 0.03421(17) -0.32065(17) 0.0186(5) Uani 1 1 d . . .
O19 O -0.1092(2) -0.12175(19) -0.0984(2) 0.0339(7) Uani 1 1 d . . .
O20 O -0.1641(2) -0.09203(18) -0.22661(19) 0.0261(6) Uani 1 1 d . . .
O21 O -0.6113(2) -0.4340(2) -0.5606(2) 0.0414(9) Uani 1 1 d . . .
N3 N -0.7051(2) -0.4063(2) -0.6777(2) 0.0240(7) Uani 1 1 d . . .
H3A H -0.7544 -0.4333 -0.7267 0.029 Uiso 1 1 calc R . .
C33 C -0.5440(3) -0.1659(2) -0.5914(2) 0.0169(7) Uani 1 1 d . . .
C34 C -0.5757(3) -0.2603(3) -0.6032(3) 0.0196(8) Uani 1 1 d . . .
H34A H -0.5336 -0.2909 -0.5774 0.024 Uiso 1 1 calc R . .
C35 C -0.6696(3) -0.3090(2) -0.6532(3) 0.0190(8) Uani 1 1 d . . .
C36 C -0.7314(3) -0.2631(3) -0.6881(2) 0.0187(8) Uani 1 1 d . . .
H36A H -0.7953 -0.2965 -0.7223 0.022 Uiso 1 1 calc R . .
C37 C -0.7001(3) -0.1689(2) -0.6733(2) 0.0169(7) Uani 1 1 d . . .
C38 C -0.6058(3) -0.1201(2) -0.6255(2) 0.0164(7) Uani 1 1 d . . .
H38A H -0.5841 -0.0557 -0.6164 0.020 Uiso 1 1 calc R . .
C39 C -0.7158(3) -0.5639(3) -0.6842(3) 0.0222(8) Uani 1 1 d . . .
C40 C -0.7150(3) -0.6260(3) -0.6364(3) 0.0274(9) Uani 1 1 d . . .
H40A H -0.6868 -0.6034 -0.5731 0.033 Uiso 1 1 calc R . .
C41 C -0.7548(3) -0.7203(3) -0.6798(3) 0.0242(9) Uani 1 1 d . . .
H41A H -0.7539 -0.7620 -0.6464 0.029 Uiso 1 1 calc R . .
C42 C -0.7958(3) -0.7535(3) -0.7718(3) 0.0204(8) Uani 1 1 d . . .
C43 C -0.7950(3) -0.6926(3) -0.8205(3) 0.0316(10) Uani 1 1 d . . .
H43A H -0.8220 -0.7156 -0.8839 0.038 Uiso 1 1 calc R . .
C44 C -0.7549(3) -0.5985(3) -0.7770(3) 0.0314(10) Uani 1 1 d . . .
H44A H -0.7540 -0.5572 -0.8108 0.038 Uiso 1 1 calc R . .
C45 C -0.6723(3) -0.4626(3) -0.6347(3) 0.0247(9) Uani 1 1 d . . .
C46 C -0.4407(3) -0.1157(3) -0.5452(2) 0.0183(8) Uani 1 1 d . . .
C47 C -0.7690(3) -0.1216(3) -0.7114(2) 0.0174(8) Uani 1 1 d . . .
C48 C -0.8447(3) -0.8553(3) -0.8199(3) 0.0219(8) Uani 1 1 d . . .
O8 O -0.2782(2) 0.1322(2) -0.8176(2) 0.0363(8) Uani 1 1 d . . .
O9 O -0.27142(19) 0.02130(18) -0.75659(19) 0.0247(6) Uani 1 1 d . . .
O10 O -0.17409(19) -0.1417(2) -0.4438(2) 0.0281(6) Uani 1 1 d . . .
O11 O -0.0734(2) -0.01148(19) -0.3445(2) 0.0271(6) Uani 1 1 d . . .
O12 O -0.2793(2) 0.13677(19) -0.56097(19) 0.0306(7) Uani 1 1 d . . .
O13 O -0.1720(2) 0.10663(18) -0.45857(19) 0.0260(6) Uani 1 1 d . . .
O14 O -0.0964(3) 0.4317(2) -0.6813(4) 0.090(2) Uani 1 1 d . . .
N2 N 0.0250(2) 0.3923(2) -0.6041(3) 0.0327(9) Uani 1 1 d . . .
H2B H 0.0820 0.4155 -0.5642 0.039 Uiso 1 1 calc R . .
C17 C -0.1332(3) 0.1497(3) -0.7099(3) 0.0196(8) Uani 1 1 d . . .
C18 C -0.1049(3) 0.2463(3) -0.6841(3) 0.0225(8) Uani 1 1 d . . .
H18A H -0.1492 0.2788 -0.7009 0.027 Uiso 1 1 calc R . .
C19 C -0.0112(3) 0.2943(3) -0.6334(3) 0.0230(8) Uani 1 1 d . . .
C20 C 0.0528(3) 0.2453(3) -0.6100(3) 0.0223(8) Uani 1 1 d . . .
H20A H 0.1165 0.2781 -0.5740 0.027 Uiso 1 1 calc R . .
C21 C 0.0246(3) 0.1493(3) -0.6387(3) 0.0195(8) Uani 1 1 d . . .
C22 C -0.0690(3) 0.1011(3) -0.6883(2) 0.0195(8) Uani 1 1 d . . .
H22A H -0.0889 0.0353 -0.7073 0.023 Uiso 1 1 calc R . .
C23 C 0.0440(3) 0.5535(3) -0.5927(3) 0.0313(10) Uani 1 1 d . . .
C24 C -0.0004(3) 0.6212(3) -0.6041(4) 0.0415(12) Uani 1 1 d . . .
H24A H -0.0671 0.6040 -0.6311 0.050 Uiso 1 1 calc R . .
C25 C 0.0512(3) 0.7131(3) -0.5767(3) 0.0361(11) Uani 1 1 d . . .
H25A H 0.0198 0.7581 -0.5867 0.043 Uiso 1 1 calc R . .
C26 C 0.1474(3) 0.7404(3) -0.5353(3) 0.0218(8) Uani 1 1 d . . .
C27 C 0.1924(3) 0.6739(3) -0.5222(3) 0.0346(10) Uani 1 1 d . . .
H27A H 0.2588 0.6917 -0.4933 0.041 Uiso 1 1 calc R . .
C28 C 0.1411(3) 0.5814(3) -0.5510(3) 0.0368(11) Uani 1 1 d . . .
H28A H 0.1730 0.5365 -0.5420 0.044 Uiso 1 1 calc R . .
C29 C -0.0161(3) 0.4544(3) -0.6292(4) 0.0384(12) Uani 1 1 d . . .
C30 C -0.2347(3) 0.0973(3) -0.7644(3) 0.0225(8) Uani 1 1 d . . .
C31 C 0.0952(3) 0.0975(3) -0.6163(3) 0.0223(8) Uani 1 1 d . . .
C32 C 0.2039(3) 0.8409(3) -0.5030(3) 0.0214(8) Uani 1 1 d . . .
O1 O 0.0528(2) 0.1489(2) -0.1502(2) 0.0375(8) Uani 1 1 d . . .
O2 O 0.06501(19) 0.02805(18) -0.10547(19) 0.0267(6) Uani 1 1 d . . .
O3 O -0.4915(2) 0.1546(2) -0.8933(2) 0.0336(7) Uani 1 1 d . . .
O4 O -0.5915(2) 0.0209(2) -0.9868(2) 0.0280(6) Uani 1 1 d . . .
O5 O -0.4951(2) -0.10363(19) -0.89189(18) 0.0282(6) Uani 1 1 d . . .
O6 O -0.4728(2) -0.11782(18) -0.75572(18) 0.0248(6) Uani 1 1 d . . .
O7 O 0.2750(2) 0.4235(2) -0.0779(2) 0.0441(9) Uani 1 1 d . . .
N1 N 0.3598(2) 0.4006(2) 0.0476(3) 0.0319(9) Uani 1 1 d . . .
H1A H 0.4017 0.4286 0.1014 0.038 Uiso 1 1 calc R . .
C1 C 0.2029(3) 0.1575(3) -0.0565(3) 0.0228(8) Uani 1 1 d . . .
C2 C 0.2333(3) 0.2534(3) -0.0340(3) 0.0275(9) Uani 1 1 d . . .
H2A H 0.1904 0.2857 -0.0547 0.033 Uiso 1 1 calc R . .
C3 C 0.3263(3) 0.3024(3) 0.0186(3) 0.0261(9) Uani 1 1 d . . .
C4 C 0.3884(3) 0.2544(3) 0.0484(3) 0.0253(9) Uani 1 1 d . . .
H4A H 0.4510 0.2874 0.0871 0.030 Uiso 1 1 calc R . .
C5 C 0.3593(3) 0.1584(3) 0.0218(3) 0.0213(8) Uani 1 1 d . . .
C6 C 0.2659(3) 0.1093(3) -0.0297(3) 0.0208(8) Uani 1 1 d . . .
H6A H 0.2456 0.0437 -0.0463 0.025 Uiso 1 1 calc R . .
C7 C 0.3762(3) 0.5568(3) 0.0431(3) 0.0267(9) Uani 1 1 d . . .
C8 C 0.3878(3) 0.6113(3) -0.0101(3) 0.0331(10) Uani 1 1 d . . .
H8A H 0.3699 0.5831 -0.0731 0.040 Uiso 1 1 calc R . .
C9 C 0.4251(3) 0.7067(3) 0.0271(3) 0.0289(9) Uani 1 1 d . . .
H9A H 0.4329 0.7435 -0.0102 0.035 Uiso 1 1 calc R . .
C10 C 0.4512(3) 0.7484(3) 0.1190(3) 0.0201(8) Uani 1 1 d . . .
C11 C 0.4380(3) 0.6940(3) 0.1725(3) 0.0280(9) Uani 1 1 d . . .
H11A H 0.4543 0.7221 0.2353 0.034 Uiso 1 1 calc R . .
C12 C 0.4011(3) 0.5989(3) 0.1347(3) 0.0312(10) Uani 1 1 d . . .
H12A H 0.3928 0.5621 0.1718 0.037 Uiso 1 1 calc R . .
C13 C 0.3319(3) 0.4547(3) -0.0020(3) 0.0299(10) Uani 1 1 d . . .
C14 C 0.1003(3) 0.1080(3) -0.1069(3) 0.0264(9) Uani 1 1 d . . .
C15 C 0.4299(3) 0.1085(3) 0.0489(3) 0.0247(9) Uani 1 1 d . . .
C16 C 0.4981(3) 0.8512(3) 0.1606(3) 0.0189(8) Uani 1 1 d . . .
O01 O -0.4328(2) 0.09698(19) -0.72922(19) 0.0279(6) Uani 1 1 d . . .
O02 O -0.25954(19) -0.08675(18) -0.61589(18) 0.0226(6) Uani 1 1 d . . .
O03 O -0.0952(2) 0.0936(2) -0.05134(19) 0.0295(7) Uani 1 1 d . . .
O04 O 0.8740(4) 1.4679(3) 0.8319(4) 0.116(3) Uani 1 1 d . . .
N01 N -0.4561(4) 0.2365(3) -0.6838(3) 0.0578(13) Uani 1 1 d . . .
N02 N -0.2228(3) -0.1985(3) -0.7060(3) 0.0371(9) Uani 1 1 d . . .
N03 N -0.1415(4) 0.1965(4) 0.0406(3) 0.0623(14) Uani 1 1 d . . .
N04 N 0.9804(5) 1.4113(5) 0.8912(5) 0.099(3) Uani 1 1 d . . .
C01 C -0.5145(5) 0.2953(4) -0.6593(5) 0.0687(19) Uani 1 1 d . . .
H01A H -0.5715 0.2576 -0.6547 0.103 Uiso 1 1 calc R . .
H01B H -0.5327 0.3244 -0.7052 0.103 Uiso 1 1 calc R . .
H01C H -0.4787 0.3435 -0.6014 0.103 Uiso 1 1 calc R . .
C02 C -0.3651(4) 0.2796(4) -0.6950(4) 0.0600(16) Uani 1 1 d . . .
H02A H -0.3341 0.2317 -0.7115 0.090 Uiso 1 1 calc R . .
H02B H -0.3237 0.3271 -0.6385 0.090 Uiso 1 1 calc R . .
H02C H -0.3780 0.3080 -0.7422 0.090 Uiso 1 1 calc R . .
C03 C -0.4812(4) 0.1501(4) -0.7032(3) 0.0471(13) Uani 1 1 d . . .
C04 C -0.5776(4) 0.1045(4) -0.6981(4) 0.0595(16) Uani 1 1 d . . .
H04A H -0.5890 0.0371 -0.7160 0.089 Uiso 1 1 calc R . .
H04B H -0.6274 0.1195 -0.7385 0.089 Uiso 1 1 calc R . .
H04C H -0.5779 0.1277 -0.6366 0.089 Uiso 1 1 calc R . .
C05 C -0.3224(4) -0.2441(4) -0.7589(4) 0.0617(18) Uani 1 1 d . . .
H05A H -0.3611 -0.2063 -0.7378 0.093 Uiso 1 1 calc R . .
H05B H -0.3413 -0.3052 -0.7521 0.093 Uiso 1 1 calc R . .
H05C H -0.3315 -0.2515 -0.8221 0.093 Uiso 1 1 calc R . .
C06 C -0.1543(4) -0.2457(4) -0.7287(4) 0.0489(14) Uani 1 1 d . . .
H06A H -0.0903 -0.2087 -0.6892 0.073 Uiso 1 1 calc R . .
H06B H -0.1587 -0.2531 -0.7911 0.073 Uiso 1 1 calc R . .
H06C H -0.1681 -0.3068 -0.7210 0.073 Uiso 1 1 calc R . .
C07 C -0.1981(3) -0.1227(3) -0.6381(3) 0.0252(9) Uani 1 1 d . . .
C08 C -0.0954(3) -0.0793(3) -0.5845(3) 0.0316(10) Uani 1 1 d . . .
H08A H -0.0880 -0.0236 -0.5358 0.047 Uiso 1 1 calc R . .
H08B H -0.0607 -0.0622 -0.6233 0.047 Uiso 1 1 calc R . .
H08C H -0.0703 -0.1235 -0.5593 0.047 Uiso 1 1 calc R . .
C09 C -0.2186(7) 0.2341(6) 0.0586(6) 0.101(3) Uani 1 1 d . . .
H09A H -0.2774 0.2014 0.0084 0.151 Uiso 1 1 calc R . .
H09B H -0.2024 0.3003 0.0658 0.151 Uiso 1 1 calc R . .
H09C H -0.2270 0.2253 0.1137 0.151 Uiso 1 1 calc R . .
C010 C -0.1585(4) 0.1280(4) -0.0315(4) 0.0457(13) Uani 1 1 d . . .
C011 C -0.0484(5) 0.2307(6) 0.1035(4) 0.076(2) Uani 1 1 d . . .
H01D H -0.0073 0.1981 0.0797 0.115 Uiso 1 1 calc R . .
H01E H -0.0495 0.2204 0.1600 0.115 Uiso 1 1 calc R . .
H01F H -0.0241 0.2972 0.1142 0.115 Uiso 1 1 calc R . .
C012 C -0.2612(4) 0.0872(5) -0.0979(5) 0.0600(17) Uani 1 1 d . . .
H01G H -0.2636 0.0362 -0.1489 0.090 Uiso 1 1 calc R . .
H01H H -0.2814 0.1356 -0.1193 0.090 Uiso 1 1 calc R . .
H01I H -0.3032 0.0638 -0.0674 0.090 Uiso 1 1 calc R . .
C013 C 1.0403(8) 1.4479(9) 0.8360(7) 0.159(6) Uani 1 1 d . . .
H01J H 1.0077 1.4832 0.8031 0.238 Uiso 1 1 calc R . .
H01K H 1.0480 1.3953 0.7935 0.238 Uiso 1 1 calc R . .
H01L H 1.1025 1.4881 0.8768 0.238 Uiso 1 1 calc R . .
C014 C 1.0218(7) 1.3553(6) 0.9407(7) 0.137(5) Uani 1 1 d . . .
H01M H 0.9808 1.3343 0.9730 0.205 Uiso 1 1 calc R . .
H01N H 1.0843 1.3926 0.9835 0.205 Uiso 1 1 calc R . .
H01O H 1.0282 1.3014 0.8987 0.205 Uiso 1 1 calc R . .
C015 C 0.9039(5) 1.4241(4) 0.8830(5) 0.075(2) Uani 1 1 d . . .
C016 C 0.8503(6) 1.3796(6) 0.9318(6) 0.088(2) Uani 1 1 d . . .
H01P H 0.8901 1.3518 0.9681 0.132 Uiso 1 1 calc R . .
H01Q H 0.7938 1.3314 0.8887 0.132 Uiso 1 1 calc R . .
H01R H 0.8316 1.4263 0.9708 0.132 Uiso 1 1 calc R . .
O1W O 0.5367(3) 1.4623(3) 0.2106(3) 0.0729(13) Uani 1 1 d . . .
O2W O 0.7441(4) 1.4988(4) 0.2377(3) 0.0938(17) Uani 1 1 d . . .
O3W O 0.7869(5) 1.5582(5) 0.4388(4) 0.121(2) Uani 1 1 d . . .
O4W O 0.5539(5) 1.5281(5) 0.4053(7) 0.183(5) Uani 1 1 d . . .
O5W O 0.6903(8) 1.6847(7) 0.4259(6) 0.210(5) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.02449(10) Uani 1 2 d S . .
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
O13 Cd1 O10 121.64(10) . .
O13 Cd1 O18 88.36(10) . .
O10 Cd1 O18 103.35(10) . .
O13 Cd1 O15 150.88(10) . .
O10 Cd1 O15 85.68(10) . .
O18 Cd1 O15 95.21(10) . .
O13 Cd1 O02 86.15(10) . .
O10 Cd1 O02 86.04(10) . .
O18 Cd1 O02 170.59(9) . .
O15 Cd1 O02 85.97(10) . .
O13 Cd1 O16 96.67(9) . .
O10 Cd1 O16 135.25(9) . .
O18 Cd1 O16 99.65(9) . .
O15 Cd1 O16 54.22(9) . .
O02 Cd1 O16 73.45(9) . .
O5 Cd3 O8 135.61(11) . .
O5 Cd3 O3 128.76(11) . .
O8 Cd3 O3 94.75(11) . .
O5 Cd3 O4 85.54(10) . 2_453
O8 Cd3 O4 92.88(12) . 2_453
O3 Cd3 O4 103.72(11) . 2_453
O5 Cd3 O01 92.87(10) . .
O8 Cd3 O01 84.90(12) . .
O3 Cd3 O01 81.00(11) . .
O4 Cd3 O01 174.97(9) 2_453 .
O5 Cd3 O4 80.92(10) . .
O8 Cd3 O4 142.11(10) . .
O3 Cd3 O4 53.34(10) . .
O4 Cd3 O4 78.16(10) 2_453 .
O01 Cd3 O4 106.34(9) . .
O20 Cd4 O1 139.31(11) . .
O20 Cd4 O17 128.61(10) . .
O1 Cd4 O17 91.51(10) . .
O20 Cd4 O11 84.04(10) . .
O1 Cd4 O11 92.76(12) . .
O17 Cd4 O11 104.64(10) . .
O20 Cd4 O03 88.65(10) . .
O1 Cd4 O03 86.01(12) . .
O17 Cd4 O03 88.04(10) . .
O11 Cd4 O03 167.30(9) . .
O20 Cd4 O18 80.82(9) . .
O1 Cd4 O18 137.87(10) . .
O17 Cd4 O18 53.84(9) . .
O11 Cd4 O18 76.63(9) . .
O03 Cd4 O18 112.48(9) . .
O12 Cd5 O6 162.16(11) . .
O12 Cd5 O9 94.44(11) . .
O6 Cd5 O9 98.34(10) . .
O12 Cd5 O16 85.74(10) . .
O6 Cd5 O16 85.87(10) . .
O9 Cd5 O16 162.18(9) . .
O12 Cd5 O01 80.92(10) . .
O6 Cd5 O01 88.76(10) . .
O9 Cd5 O01 81.18(10) . .
O16 Cd5 O01 116.34(10) . .
O12 Cd5 O02 99.47(10) . .
O6 Cd5 O02 93.92(10) . .
O9 Cd5 O02 85.52(10) . .
O16 Cd5 O02 76.90(9) . .
O01 Cd5 O02 166.68(10) . .
C46 O15 Cd1 95.4(2) . .
C46 O16 Cd5 129.1(2) . .
C46 O16 Cd1 88.9(2) . .
Cd5 O16 Cd1 93.98(9) . .
C47 O17 Cd4 98.4(2) 2_454 .
C47 O18 Cd1 120.6(2) 2_454 .
C47 O18 Cd4 86.1(2) 2_454 .
Cd1 O18 Cd4 109.02(10) . .
C48 O19 Cd2 135.4(3) 2_444 .
C48 O20 Cd4 134.4(3) 2_444 .
C45 N3 C35 127.7(3) . .
C45 N3 H3A 116.2 . .
C35 N3 H3A 116.2 . .
C38 C33 C34 120.6(3) . .
C38 C33 C46 120.2(3) . .
C34 C33 C46 119.1(3) . .
C35 C34 C33 119.3(3) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C36 C35 C34 120.0(3) . .
C36 C35 N3 116.6(3) . .
C34 C35 N3 123.2(3) . .
C37 C36 C35 120.3(3) . .
C37 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C36 C37 C38 120.1(3) . .
C36 C37 C47 118.8(3) . .
C38 C37 C47 121.1(3) . .
C33 C38 C37 119.6(3) . .
C33 C38 H38A 120.2 . .
C37 C38 H38A 120.2 . .
C40 C39 C44 118.7(4) . .
C40 C39 C45 119.1(4) . .
C44 C39 C45 122.2(4) . .
C41 C40 C39 120.9(4) . .
C41 C40 H40A 119.6 . .
C39 C40 H40A 119.6 . .
C42 C41 C40 119.8(4) . .
C42 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
C41 C42 C43 119.9(4) . .
C41 C42 C48 120.7(3) . .
C43 C42 C48 119.4(4) . .
C44 C43 C42 120.2(4) . .
C44 C43 H43A 119.9 . .
C42 C43 H43A 119.9 . .
C43 C44 C39 120.5(4) . .
C43 C44 H44A 119.7 . .
C39 C44 H44A 119.7 . .
O21 C45 N3 123.3(4) . .
O21 C45 C39 121.7(4) . .
N3 C45 C39 115.0(3) . .
O15 C46 O16 121.4(3) . .
O15 C46 C33 119.2(3) . .
O16 C46 C33 119.4(3) . .
O17 C47 O18 121.6(3) 2_454 2_454
O17 C47 C37 119.3(3) 2_454 .
O18 C47 C37 119.0(3) 2_454 .
O19 C48 O20 127.0(4) 2_444 2_444
O19 C48 C42 116.7(3) 2_444 .
O20 C48 C42 116.3(3) 2_444 .
C30 O8 Cd3 105.5(2) . .
C30 O9 Cd5 125.3(3) . .
C31 O10 Cd1 105.1(2) 2_554 .
C31 O11 Cd4 123.0(2) 2_554 .
C32 O12 Cd5 129.8(3) 2_564 .
C32 O13 Cd1 128.3(3) 2_564 .
C29 N2 C19 128.8(4) . .
C29 N2 H2B 115.6 . .
C19 N2 H2B 115.6 . .
C22 C17 C18 121.1(3) . .
C22 C17 C30 119.4(3) . .
C18 C17 C30 119.4(3) . .
C19 C18 C17 119.1(3) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
C18 C19 C20 119.6(4) . .
C18 C19 N2 123.7(4) . .
C20 C19 N2 116.6(3) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 120.0(3) . .
C20 C21 C31 120.1(3) . .
C22 C21 C31 120.0(3) . .
C17 C22 C21 119.4(3) . .
C17 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C28 C23 C24 118.0(4) . .
C28 C23 C29 124.3(4) . .
C24 C23 C29 117.7(4) . .
C25 C24 C23 120.8(4) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C26 C25 C24 121.0(4) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C25 C26 C27 118.8(4) . .
C25 C26 C32 121.3(4) . .
C27 C26 C32 119.8(4) . .
C28 C27 C26 120.4(4) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C27 C28 C23 121.0(4) . .
C27 C28 H28A 119.5 . .
C23 C28 H28A 119.5 . .
O14 C29 N2 122.2(4) . .
O14 C29 C23 121.4(4) . .
N2 C29 C23 116.3(4) . .
O9 C30 O8 123.0(4) . .
O9 C30 C17 119.9(3) . .
O8 C30 C17 117.0(3) . .
O11 C31 O10 122.2(4) 2_554 2_554
O11 C31 C21 119.4(4) 2_554 .
O10 C31 C21 118.3(4) 2_554 .
O13 C32 O12 126.5(4) 2_564 2_564
O13 C32 C26 118.0(3) 2_564 .
O12 C32 C26 115.4(3) 2_564 .
C14 O1 Cd4 103.7(3) . .
C14 O2 Cd2 124.1(3) . .
C15 O3 Cd3 100.7(3) 1_454 .
C15 O4 Cd3 119.7(2) 1_454 2_453
C15 O4 Cd3 83.8(2) 1_454 .
Cd3 O4 Cd3 101.84(10) 2_453 .
C16 O5 Cd3 135.0(3) 1_444 .
C16 O6 Cd5 131.0(2) 1_444 .
C13 N1 C3 124.8(4) . .
C13 N1 H1A 117.6 . .
C3 N1 H1A 117.6 . .
C6 C1 C2 120.3(4) . .
C6 C1 C14 120.9(3) . .
C2 C1 C14 118.8(3) . .
C1 C2 C3 120.4(4) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C4 C3 C2 119.2(4) . .
C4 C3 N1 117.9(3) . .
C2 C3 N1 122.8(4) . .
C5 C4 C3 120.2(4) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 120.5(4) . .
C4 C5 C15 118.9(4) . .
C6 C5 C15 120.6(4) . .
C1 C6 C5 119.2(4) . .
C1 C6 H6A 120.4 . .
C5 C6 H6A 120.4 . .
C8 C7 C12 119.0(4) . .
C8 C7 C13 117.9(4) . .
C12 C7 C13 123.0(4) . .
C7 C8 C9 120.9(4) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C8 C9 C10 119.9(4) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 119.4(4) . .
C11 C10 C16 120.4(3) . .
C9 C10 C16 120.1(4) . .
C12 C11 C10 120.2(4) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C7 120.6(4) . .
C11 C12 H12A 119.7 . .
C7 C12 H12A 119.7 . .
O7 C13 N1 123.4(4) . .
O7 C13 C7 121.4(4) . .
N1 C13 C7 115.2(4) . .
O1 C14 O2 122.5(4) . .
O1 C14 C1 117.5(4) . .
O2 C14 C1 120.0(4) . .
O3 C15 O4 122.1(4) 1_656 1_656
O3 C15 C5 118.5(4) 1_656 .
O4 C15 C5 119.4(4) 1_656 .
O6 C16 O5 126.8(3) 1_666 1_666
O6 C16 C10 116.3(3) 1_666 .
O5 C16 C10 116.9(3) 1_666 .
C03 O01 Cd5 131.6(3) . .
C03 O01 Cd3 127.7(3) . .
Cd5 O01 Cd3 99.36(10) . .
C07 O02 Cd5 139.6(2) . .
C07 O02 Cd1 120.2(2) . .
Cd5 O02 Cd1 95.35(9) . .
C010 O03 Cd2 137.8(3) . .
C010 O03 Cd4 120.5(3) . .
Cd2 O03 Cd4 97.33(10) . .
C03 N01 C01 123.6(6) . .
C03 N01 C02 117.3(5) . .
C01 N01 C02 118.9(5) . .
C07 N02 C05 120.6(4) . .
C07 N02 C06 122.4(4) . .
C05 N02 C06 116.9(4) . .
C010 N03 C011 118.1(5) . .
C010 N03 C09 120.5(7) . .
C011 N03 C09 121.3(6) . .
C015 N04 C014 127.0(10) . .
C015 N04 C013 119.1(9) . .
C014 N04 C013 113.6(9) . .
N01 C01 H01A 109.5 . .
N01 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
N01 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
N01 C02 H02A 109.5 . .
N01 C02 H02B 109.5 . .
H02A C02 H02B 109.5 . .
N01 C02 H02C 109.5 . .
H02A C02 H02C 109.5 . .
H02B C02 H02C 109.5 . .
N01 C03 O01 124.3(6) . .
N01 C03 C04 117.8(6) . .
O01 C03 C04 117.9(5) . .
C03 C04 H04A 109.5 . .
C03 C04 H04B 109.5 . .
H04A C04 H04B 109.5 . .
C03 C04 H04C 109.5 . .
H04A C04 H04C 109.5 . .
H04B C04 H04C 109.5 . .
N02 C05 H05A 109.5 . .
N02 C05 H05B 109.5 . .
H05A C05 H05B 109.5 . .
N02 C05 H05C 109.5 . .
H05A C05 H05C 109.5 . .
H05B C05 H05C 109.5 . .
N02 C06 H06A 109.5 . .
N02 C06 H06B 109.5 . .
H06A C06 H06B 109.5 . .
N02 C06 H06C 109.5 . .
H06A C06 H06C 109.5 . .
H06B C06 H06C 109.5 . .
O02 C07 N02 121.2(4) . .
O02 C07 C08 119.9(4) . .
N02 C07 C08 118.9(4) . .
C07 C08 H08A 109.5 . .
C07 C08 H08B 109.5 . .
H08A C08 H08B 109.5 . .
C07 C08 H08C 109.5 . .
H08A C08 H08C 109.5 . .
H08B C08 H08C 109.5 . .
N03 C09 H09A 109.5 . .
N03 C09 H09B 109.5 . .
H09A C09 H09B 109.5 . .
N03 C09 H09C 109.5 . .
H09A C09 H09C 109.5 . .
H09B C09 H09C 109.5 . .
O03 C010 N03 123.5(6) . .
O03 C010 C012 118.2(5) . .
N03 C010 C012 118.2(5) . .
N03 C011 H01D 109.5 . .
N03 C011 H01E 109.5 . .
H01D C011 H01E 109.5 . .
N03 C011 H01F 109.5 . .
H01D C011 H01F 109.5 . .
H01E C011 H01F 109.5 . .
C010 C012 H01G 109.5 . .
C010 C012 H01H 109.5 . .
H01G C012 H01H 109.5 . .
C010 C012 H01I 109.5 . .
H01G C012 H01I 109.5 . .
H01H C012 H01I 109.5 . .
N04 C013 H01J 109.5 . .
N04 C013 H01K 109.5 . .
H01J C013 H01K 109.5 . .
N04 C013 H01L 109.5 . .
H01J C013 H01L 109.5 . .
H01K C013 H01L 109.5 . .
N04 C014 H01M 109.5 . .
N04 C014 H01N 109.5 . .
H01M C014 H01N 109.5 . .
N04 C014 H01O 109.5 . .
H01M C014 H01O 109.5 . .
H01N C014 H01O 109.5 . .
N04 C015 O04 119.9(10) . .
N04 C015 C016 114.4(8) . .
O04 C015 C016 125.6(8) . .
C015 C016 H01P 109.5 . .
C015 C016 H01Q 109.5 . .
H01P C016 H01Q 109.5 . .
C015 C016 H01R 109.5 . .
H01P C016 H01R 109.5 . .
H01Q C016 H01R 109.5 . .
O19 Cd2 O19 180.0(3) . 2
O19 Cd2 O2 87.98(11) . 2
O19 Cd2 O2 92.02(11) 2 2
O19 Cd2 O2 92.02(11) . .
O19 Cd2 O2 87.98(11) 2 .
O2 Cd2 O2 180.0(2) 2 .
O19 Cd2 O03 88.16(11) . .
O19 Cd2 O03 91.84(11) 2 .
O2 Cd2 O03 97.96(10) 2 .
O2 Cd2 O03 82.04(10) . .
O19 Cd2 O03 91.84(11) . 2
O19 Cd2 O03 88.16(11) 2 2
O2 Cd2 O03 82.04(10) 2 2
O2 Cd2 O03 97.96(10) . 2
O03 Cd2 O03 180.00(19) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.249(3) .
Cd1 O10 2.252(3) .
Cd1 O18 2.278(3) .
Cd1 O15 2.344(3) .
Cd1 O02 2.405(3) .
Cd1 O16 2.476(3) .
Cd3 O5 2.192(3) .
Cd3 O8 2.220(3) .
Cd3 O3 2.261(3) .
Cd3 O4 2.306(3) 2_453
Cd3 O01 2.380(3) .
Cd3 O4 2.614(3) .
Cd4 O20 2.185(3) .
Cd4 O1 2.224(3) .
Cd4 O17 2.291(3) .
Cd4 O11 2.330(3) .
Cd4 O03 2.479(3) .
Cd4 O18 2.547(3) .
Cd5 O12 2.178(3) .
Cd5 O6 2.182(3) .
Cd5 O9 2.307(3) .
Cd5 O16 2.338(3) .
Cd5 O01 2.348(3) .
Cd5 O02 2.357(3) .
O15 C46 1.252(5) .
O16 C46 1.270(5) .
O17 C47 1.254(5) 2_454
O18 C47 1.269(4) 2_454
O19 C48 1.255(5) 2_444
O19 Cd2 2.177(3) .
O20 C48 1.256(5) 2_444
O21 C45 1.227(5) .
N3 C45 1.350(5) .
N3 C35 1.412(5) .
N3 H3A 0.8800 .
C33 C38 1.384(5) .
C33 C34 1.397(5) .
C33 C46 1.502(5) .
C34 C35 1.394(5) .
C34 H34A 0.9500 .
C35 C36 1.389(5) .
C36 C37 1.384(5) .
C36 H36A 0.9500 .
C37 C38 1.392(5) .
C37 C47 1.498(5) .
C38 H38A 0.9500 .
C39 C40 1.389(6) .
C39 C44 1.389(6) .
C39 C45 1.494(5) .
C40 C41 1.384(6) .
C40 H40A 0.9500 .
C41 C42 1.381(6) .
C41 H41A 0.9500 .
C42 C43 1.384(6) .
C42 C48 1.507(5) .
C43 C44 1.382(6) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C47 O17 1.254(5) 2_454
C47 O18 1.269(4) 2_454
C48 O19 1.255(5) 2_444
C48 O20 1.256(5) 2_444
O8 C30 1.258(5) .
O9 C30 1.256(5) .
O10 C31 1.264(5) 2_554
O11 C31 1.260(5) 2_554
O12 C32 1.253(5) 2_564
O13 C32 1.249(5) 2_564
O14 C29 1.219(6) .
N2 C29 1.347(6) .
N2 C19 1.419(5) .
N2 H2B 0.8800 .
C17 C22 1.384(5) .
C17 C18 1.395(5) .
C17 C30 1.506(5) .
C18 C19 1.391(5) .
C18 H18A 0.9500 .
C19 C20 1.394(5) .
C20 C21 1.385(5) .
C20 H20A 0.9500 .
C21 C22 1.388(5) .
C21 C31 1.499(5) .
C22 H22A 0.9500 .
C23 C28 1.387(6) .
C23 C24 1.389(6) .
C23 C29 1.502(6) .
C24 C25 1.381(6) .
C24 H24A 0.9500 .
C25 C26 1.372(6) .
C25 H25A 0.9500 .
C26 C27 1.384(6) .
C26 C32 1.508(5) .
C27 C28 1.384(6) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C31 O11 1.260(5) 2_554
C31 O10 1.264(5) 2_554
C32 O13 1.249(5) 2_564
C32 O12 1.253(5) 2_564
O1 C14 1.257(5) .
O2 C14 1.262(5) .
O2 Cd2 2.293(3) .
O3 C15 1.252(5) 1_454
O4 C15 1.274(5) 1_454
O4 Cd3 2.306(3) 2_453
O5 C16 1.252(5) 1_444
O6 C16 1.250(5) 1_444
O7 C13 1.223(5) .
N1 C13 1.365(6) .
N1 C3 1.419(5) .
N1 H1A 0.8800 .
C1 C6 1.386(5) .
C1 C2 1.390(6) .
C1 C14 1.501(5) .
C2 C3 1.391(5) .
C2 H2A 0.9500 .
C3 C4 1.389(6) .
C4 C5 1.387(6) .
C4 H4A 0.9500 .
C5 C6 1.393(5) .
C5 C15 1.493(5) .
C6 H6A 0.9500 .
C7 C8 1.381(6) .
C7 C12 1.385(6) .
C7 C13 1.496(5) .
C8 C9 1.385(6) .
C8 H8A 0.9500 .
C9 C10 1.388(6) .
C9 H9A 0.9500 .
C10 C11 1.387(6) .
C10 C16 1.505(5) .
C11 C12 1.381(6) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C15 O3 1.252(5) 1_656
C15 O4 1.274(5) 1_656
C16 O6 1.250(5) 1_666
C16 O5 1.252(5) 1_666
O01 C03 1.283(6) .
O02 C07 1.272(5) .
O03 C010 1.271(6) .
O03 Cd2 2.406(3) .
O04 C015 1.260(9) .
N01 C03 1.253(7) .
N01 C01 1.460(7) .
N01 C02 1.498(8) .
N02 C07 1.305(6) .
N02 C05 1.462(6) .
N02 C06 1.467(6) .
N03 C010 1.298(7) .
N03 C011 1.423(8) .
N03 C09 1.480(8) .
N04 C015 1.205(9) .
N04 C014 1.460(11) .
N04 C013 1.570(13) .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
C02 H02A 0.9800 .
C02 H02B 0.9800 .
C02 H02C 0.9800 .
C03 C04 1.535(8) .
C04 H04A 0.9800 .
C04 H04B 0.9800 .
C04 H04C 0.9800 .
C05 H05A 0.9800 .
C05 H05B 0.9800 .
C05 H05C 0.9800 .
C06 H06A 0.9800 .
C06 H06B 0.9800 .
C06 H06C 0.9800 .
C07 C08 1.498(6) .
C08 H08A 0.9800 .
C08 H08B 0.9800 .
C08 H08C 0.9800 .
C09 H09A 0.9800 .
C09 H09B 0.9800 .
C09 H09C 0.9800 .
C010 C012 1.551(8) .
C011 H01D 0.9800 .
C011 H01E 0.9800 .
C011 H01F 0.9800 .
C012 H01G 0.9800 .
C012 H01H 0.9800 .
C012 H01I 0.9800 .
C013 H01J 0.9800 .
C013 H01K 0.9800 .
C013 H01L 0.9800 .
C014 H01M 0.9800 .
C014 H01N 0.9800 .
C014 H01O 0.9800 .
C015 C016 1.477(11) .
C016 H01P 0.9800 .
C016 H01Q 0.9800 .
C016 H01R 0.9800 .
Cd2 O19 2.177(3) 2
Cd2 O2 2.293(3) 2
Cd2 O03 2.406(3) 2
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O13 Cd1 O15 C46 3.2(4) . . . .
O10 Cd1 O15 C46 -157.7(2) . . . .
O18 Cd1 O15 C46 99.2(2) . . . .
O02 Cd1 O15 C46 -71.4(2) . . . .
O16 Cd1 O15 C46 1.1(2) . . . .
O12 Cd5 O16 C46 -159.3(3) . . . .
O6 Cd5 O16 C46 36.4(3) . . . .
O9 Cd5 O16 C46 -68.1(4) . . . .
O01 Cd5 O16 C46 123.0(3) . . . .
O02 Cd5 O16 C46 -58.6(3) . . . .
O12 Cd5 O16 Cd1 -67.55(10) . . . .
O6 Cd5 O16 Cd1 128.22(10) . . . .
O9 Cd5 O16 Cd1 23.7(3) . . . .
O01 Cd5 O16 Cd1 -145.22(9) . . . .
O02 Cd5 O16 Cd1 33.22(8) . . . .
O13 Cd1 O16 C46 -180.0(2) . . . .
O10 Cd1 O16 C46 29.8(3) . . . .
O18 Cd1 O16 C46 -90.5(2) . . . .
O15 Cd1 O16 C46 -1.0(2) . . . .
O02 Cd1 O16 C46 96.1(2) . . . .
O13 Cd1 O16 Cd5 50.90(10) . . . .
O10 Cd1 O16 Cd5 -99.35(14) . . . .
O18 Cd1 O16 Cd5 140.36(9) . . . .
O15 Cd1 O16 Cd5 -130.16(13) . . . .
O02 Cd1 O16 Cd5 -33.05(8) . . . .
O20 Cd4 O17 C47 -34.6(3) . . . 2_454
O1 Cd4 O17 C47 152.8(2) . . . 2_454
O11 Cd4 O17 C47 59.5(2) . . . 2_454
O03 Cd4 O17 C47 -121.3(2) . . . 2_454
O18 Cd4 O17 C47 -1.4(2) . . . 2_454
O13 Cd1 O18 C47 14.3(3) . . . 2_454
O10 Cd1 O18 C47 136.5(3) . . . 2_454
O15 Cd1 O18 C47 -136.7(3) . . . 2_454
O02 Cd1 O18 C47 -39.9(7) . . . 2_454
O16 Cd1 O18 C47 -82.2(3) . . . 2_454
O13 Cd1 O18 Cd4 -82.56(11) . . . .
O10 Cd1 O18 Cd4 39.62(12) . . . .
O15 Cd1 O18 Cd4 126.40(10) . . . .
O02 Cd1 O18 Cd4 -136.8(5) . . . .
O16 Cd1 O18 Cd4 -179.06(9) . . . .
O20 Cd4 O18 C47 155.6(2) . . . 2_454
O1 Cd4 O18 C47 -39.3(3) . . . 2_454
O17 Cd4 O18 C47 1.3(2) . . . 2_454
O11 Cd4 O18 C47 -118.4(2) . . . 2_454
O03 Cd4 O18 C47 71.0(2) . . . 2_454
O20 Cd4 O18 Cd1 -83.30(12) . . . .
O1 Cd4 O18 Cd1 81.82(18) . . . .
O17 Cd4 O18 Cd1 122.41(15) . . . .
O11 Cd4 O18 Cd1 2.71(10) . . . .
O03 Cd4 O18 Cd1 -167.97(10) . . . .
O1 Cd4 O20 C48 39.8(5) . . . 2_444
O17 Cd4 O20 C48 -128.9(4) . . . 2_444
O11 Cd4 O20 C48 127.2(4) . . . 2_444
O03 Cd4 O20 C48 -42.4(4) . . . 2_444
O18 Cd4 O20 C48 -155.5(4) . . . 2_444
C38 C33 C34 C35 2.9(6) . . . .
C46 C33 C34 C35 -174.2(3) . . . .
C33 C34 C35 C36 -2.2(6) . . . .
C33 C34 C35 N3 172.2(4) . . . .
C45 N3 C35 C36 -158.7(4) . . . .
C45 N3 C35 C34 26.8(6) . . . .
C34 C35 C36 C37 -0.2(6) . . . .
N3 C35 C36 C37 -174.9(3) . . . .
C35 C36 C37 C38 1.9(6) . . . .
C35 C36 C37 C47 -179.6(3) . . . .
C34 C33 C38 C37 -1.1(6) . . . .
C46 C33 C38 C37 175.9(3) . . . .
C36 C37 C38 C33 -1.3(5) . . . .
C47 C37 C38 C33 -179.7(3) . . . .
C44 C39 C40 C41 -1.9(7) . . . .
C45 C39 C40 C41 179.9(4) . . . .
C39 C40 C41 C42 0.1(7) . . . .
C40 C41 C42 C43 1.5(6) . . . .
C40 C41 C42 C48 -176.2(4) . . . .
C41 C42 C43 C44 -1.3(7) . . . .
C48 C42 C43 C44 176.5(4) . . . .
C42 C43 C44 C39 -0.6(7) . . . .
C40 C39 C44 C43 2.2(7) . . . .
C45 C39 C44 C43 -179.7(4) . . . .
C35 N3 C45 O21 8.5(7) . . . .
C35 N3 C45 C39 -171.4(4) . . . .
C40 C39 C45 O21 23.7(6) . . . .
C44 C39 C45 O21 -154.4(5) . . . .
C40 C39 C45 N3 -156.4(4) . . . .
C44 C39 C45 N3 25.5(6) . . . .
Cd1 O15 C46 O16 -2.0(4) . . . .
Cd1 O15 C46 C33 178.2(3) . . . .
Cd5 O16 C46 O15 96.1(4) . . . .
Cd1 O16 C46 O15 1.9(4) . . . .
Cd5 O16 C46 C33 -84.1(4) . . . .
Cd1 O16 C46 C33 -178.3(3) . . . .
C38 C33 C46 O15 168.6(3) . . . .
C34 C33 C46 O15 -14.3(5) . . . .
C38 C33 C46 O16 -11.2(5) . . . .
C34 C33 C46 O16 165.8(3) . . . .
C36 C37 C47 O17 -20.9(5) . . . 2_454
C38 C37 C47 O17 157.5(4) . . . 2_454
C36 C37 C47 O18 161.1(3) . . . 2_454
C38 C37 C47 O18 -20.4(5) . . . 2_454
C41 C42 C48 O19 170.8(4) . . . 2_444
C43 C42 C48 O19 -7.0(6) . . . 2_444
C41 C42 C48 O20 -8.3(6) . . . 2_444
C43 C42 C48 O20 173.9(4) . . . 2_444
O5 Cd3 O8 C30 -20.9(4) . . . .
O3 Cd3 O8 C30 148.5(3) . . . .
O4 Cd3 O8 C30 -107.4(3) 2_453 . . .
O01 Cd3 O8 C30 68.0(3) . . . .
O4 Cd3 O8 C30 178.2(2) . . . .
O12 Cd5 O9 C30 -31.5(3) . . . .
O6 Cd5 O9 C30 136.0(3) . . . .
O16 Cd5 O9 C30 -121.4(4) . . . .
O01 Cd5 O9 C30 48.6(3) . . . .
O02 Cd5 O9 C30 -130.7(3) . . . .
O13 Cd1 O10 C31 40.0(3) . . . 2_554
O18 Cd1 O10 C31 -56.4(3) . . . 2_554
O15 Cd1 O10 C31 -150.8(3) . . . 2_554
O02 Cd1 O10 C31 123.0(3) . . . 2_554
O16 Cd1 O10 C31 -175.4(2) . . . 2_554
O20 Cd4 O11 C31 -7.1(3) . . . 2_554
O1 Cd4 O11 C31 132.2(3) . . . 2_554
O17 Cd4 O11 C31 -135.5(3) . . . 2_554
O03 Cd4 O11 C31 48.1(6) . . . 2_554
O18 Cd4 O11 C31 -89.1(3) . . . 2_554
O6 Cd5 O12 C32 138.4(4) . . . 2_564
O9 Cd5 O12 C32 -85.9(4) . . . 2_564
O16 Cd5 O12 C32 76.2(4) . . . 2_564
O01 Cd5 O12 C32 -166.2(4) . . . 2_564
O02 Cd5 O12 C32 0.3(4) . . . 2_564
O10 Cd1 O13 C32 151.6(3) . . . 2_564
O18 Cd1 O13 C32 -103.7(3) . . . 2_564
O15 Cd1 O13 C32 -6.0(5) . . . 2_564
O02 Cd1 O13 C32 68.6(3) . . . 2_564
O16 Cd1 O13 C32 -4.2(3) . . . 2_564
C22 C17 C18 C19 -2.0(6) . . . .
C30 C17 C18 C19 179.6(4) . . . .
C17 C18 C19 C20 0.6(6) . . . .
C17 C18 C19 N2 179.6(4) . . . .
C29 N2 C19 C18 -11.3(8) . . . .
C29 N2 C19 C20 167.8(5) . . . .
C18 C19 C20 C21 1.7(6) . . . .
N2 C19 C20 C21 -177.4(4) . . . .
C19 C20 C21 C22 -2.5(6) . . . .
C19 C20 C21 C31 177.4(4) . . . .
C18 C17 C22 C21 1.2(6) . . . .
C30 C17 C22 C21 179.6(4) . . . .
C20 C21 C22 C17 1.0(6) . . . .
C31 C21 C22 C17 -178.9(4) . . . .
C28 C23 C24 C25 1.6(8) . . . .
C29 C23 C24 C25 -176.4(5) . . . .
C23 C24 C25 C26 -1.8(8) . . . .
C24 C25 C26 C27 0.8(7) . . . .
C24 C25 C26 C32 -178.4(5) . . . .
C25 C26 C27 C28 0.4(7) . . . .
C32 C26 C27 C28 179.5(4) . . . .
C26 C27 C28 C23 -0.5(8) . . . .
C24 C23 C28 C27 -0.5(8) . . . .
C29 C23 C28 C27 177.4(5) . . . .
C19 N2 C29 O14 2.9(9) . . . .
C19 N2 C29 C23 -174.3(4) . . . .
C28 C23 C29 O14 -164.0(6) . . . .
C24 C23 C29 O14 13.8(8) . . . .
C28 C23 C29 N2 13.2(8) . . . .
C24 C23 C29 N2 -169.0(5) . . . .
Cd5 O9 C30 O8 -87.3(5) . . . .
Cd5 O9 C30 C17 94.2(4) . . . .
Cd3 O8 C30 O9 5.3(5) . . . .
Cd3 O8 C30 C17 -176.1(3) . . . .
C22 C17 C30 O9 32.2(6) . . . .
C18 C17 C30 O9 -149.4(4) . . . .
C22 C17 C30 O8 -146.4(4) . . . .
C18 C17 C30 O8 31.9(6) . . . .
C20 C21 C31 O11 -167.4(4) . . . 2_554
C22 C21 C31 O11 12.6(6) . . . 2_554
C20 C21 C31 O10 14.8(6) . . . 2_554
C22 C21 C31 O10 -165.3(4) . . . 2_554
C25 C26 C32 O13 -26.2(6) . . . 2_564
C27 C26 C32 O13 154.7(4) . . . 2_564
C25 C26 C32 O12 153.6(4) . . . 2_564
C27 C26 C32 O12 -25.5(6) . . . 2_564
O20 Cd4 O1 C14 -13.0(4) . . . .
O17 Cd4 O1 C14 158.2(3) . . . .
O11 Cd4 O1 C14 -97.1(3) . . . .
O03 Cd4 O1 C14 70.2(3) . . . .
O18 Cd4 O1 C14 -170.1(2) . . . .
O5 Cd3 O3 C15 -29.9(3) . . . 1_454
O8 Cd3 O3 C15 159.6(3) . . . 1_454
O4 Cd3 O3 C15 65.5(3) 2_453 . . 1_454
O01 Cd3 O3 C15 -116.3(3) . . . 1_454
O4 Cd3 O3 C15 1.9(2) . . . 1_454
O5 Cd3 O4 C15 153.6(2) . . . 1_454
O8 Cd3 O4 C15 -39.8(3) . . . 1_454
O3 Cd3 O4 C15 -1.8(2) . . . 1_454
O4 Cd3 O4 C15 -119.1(3) 2_453 . . 1_454
O01 Cd3 O4 C15 63.2(2) . . . 1_454
O5 Cd3 O4 Cd3 -87.31(12) . . . 2_453
O8 Cd3 O4 Cd3 79.3(2) . . . 2_453
O3 Cd3 O4 Cd3 117.27(15) . . . 2_453
O4 Cd3 O4 Cd3 0.0 2_453 . . 2_453
O01 Cd3 O4 Cd3 -177.66(10) . . . 2_453
O8 Cd3 O5 C16 59.1(4) . . . 1_444
O3 Cd3 O5 C16 -107.3(4) . . . 1_444
O4 Cd3 O5 C16 148.6(4) 2_453 . . 1_444
O01 Cd3 O5 C16 -26.6(4) . . . 1_444
O4 Cd3 O5 C16 -132.7(4) . . . 1_444
O12 Cd5 O6 C16 114.3(4) . . . 1_444
O9 Cd5 O6 C16 -21.0(3) . . . 1_444
O16 Cd5 O6 C16 176.4(3) . . . 1_444
O01 Cd5 O6 C16 59.9(3) . . . 1_444
O02 Cd5 O6 C16 -107.1(3) . . . 1_444
C6 C1 C2 C3 -2.6(7) . . . .
C14 C1 C2 C3 175.0(4) . . . .
C1 C2 C3 C4 0.1(7) . . . .
C1 C2 C3 N1 -176.6(4) . . . .
C13 N1 C3 C4 147.0(4) . . . .
C13 N1 C3 C2 -36.3(7) . . . .
C2 C3 C4 C5 3.5(7) . . . .
N1 C3 C4 C5 -179.7(4) . . . .
C3 C4 C5 C6 -4.6(6) . . . .
C3 C4 C5 C15 175.1(4) . . . .
C2 C1 C6 C5 1.6(6) . . . .
C14 C1 C6 C5 -175.9(4) . . . .
C4 C5 C6 C1 2.0(6) . . . .
C15 C5 C6 C1 -177.6(4) . . . .
C12 C7 C8 C9 1.1(7) . . . .
C13 C7 C8 C9 177.6(4) . . . .
C7 C8 C9 C10 -0.2(7) . . . .
C8 C9 C10 C11 -1.1(6) . . . .
C8 C9 C10 C16 175.7(4) . . . .
C9 C10 C11 C12 1.4(6) . . . .
C16 C10 C11 C12 -175.3(4) . . . .
C10 C11 C12 C7 -0.5(7) . . . .
C8 C7 C12 C11 -0.7(7) . . . .
C13 C7 C12 C11 -177.1(4) . . . .
C3 N1 C13 O7 -0.8(7) . . . .
C3 N1 C13 C7 179.2(4) . . . .
C8 C7 C13 O7 -29.1(6) . . . .
C12 C7 C13 O7 147.3(5) . . . .
C8 C7 C13 N1 150.9(4) . . . .
C12 C7 C13 N1 -32.7(6) . . . .
Cd4 O1 C14 O2 2.8(5) . . . .
Cd4 O1 C14 C1 -177.9(3) . . . .
Cd2 O2 C14 O1 -91.6(5) . . . .
Cd2 O2 C14 C1 89.1(4) . . . .
C6 C1 C14 O1 -160.8(4) . . . .
C2 C1 C14 O1 21.6(6) . . . .
C6 C1 C14 O2 18.5(6) . . . .
C2 C1 C14 O2 -159.0(4) . . . .
C4 C5 C15 O3 11.8(6) . . . 1_656
C6 C5 C15 O3 -168.6(4) . . . 1_656
C4 C5 C15 O4 -168.6(4) . . . 1_656
C6 C5 C15 O4 11.0(6) . . . 1_656
C11 C10 C16 O6 3.0(5) . . . 1_666
C9 C10 C16 O6 -173.7(4) . . . 1_666
C11 C10 C16 O5 -177.8(4) . . . 1_666
C9 C10 C16 O5 5.5(5) . . . 1_666
O12 Cd5 O01 C03 -61.7(4) . . . .
O6 Cd5 O01 C03 103.7(4) . . . .
O9 Cd5 O01 C03 -157.7(4) . . . .
O16 Cd5 O01 C03 18.9(4) . . . .
O02 Cd5 O01 C03 -154.4(5) . . . .
O12 Cd5 O01 Cd3 131.11(13) . . . .
O6 Cd5 O01 Cd3 -63.50(11) . . . .
O9 Cd5 O01 Cd3 35.13(10) . . . .
O16 Cd5 O01 Cd3 -148.28(9) . . . .
O02 Cd5 O01 Cd3 38.4(5) . . . .
O5 Cd3 O01 C03 -113.2(4) . . . .
O8 Cd3 O01 C03 111.3(4) . . . .
O3 Cd3 O01 C03 15.6(4) . . . .
O4 Cd3 O01 C03 175.3(11) 2_453 . . .
O4 Cd3 O01 C03 -31.8(4) . . . .
O5 Cd3 O01 Cd5 54.72(12) . . . .
O8 Cd3 O01 Cd5 -80.83(11) . . . .
O3 Cd3 O01 Cd5 -176.47(12) . . . .
O4 Cd3 O01 Cd5 -16.8(12) 2_453 . . .
O4 Cd3 O01 Cd5 136.09(10) . . . .
O12 Cd5 O02 C07 -103.9(4) . . . .
O6 Cd5 O02 C07 88.0(4) . . . .
O9 Cd5 O02 C07 -10.1(4) . . . .
O16 Cd5 O02 C07 172.8(4) . . . .
O01 Cd5 O02 C07 -13.3(7) . . . .
O12 Cd5 O02 Cd1 48.93(12) . . . .
O6 Cd5 O02 Cd1 -119.24(10) . . . .
O9 Cd5 O02 Cd1 142.69(10) . . . .
O16 Cd5 O02 Cd1 -34.40(9) . . . .
O01 Cd5 O02 Cd1 139.5(4) . . . .
O13 Cd1 O02 C07 94.6(3) . . . .
O10 Cd1 O02 C07 -27.5(3) . . . .
O18 Cd1 O02 C07 149.0(5) . . . .
O15 Cd1 O02 C07 -113.4(3) . . . .
O16 Cd1 O02 C07 -167.3(3) . . . .
O13 Cd1 O02 Cd5 -65.31(10) . . . .
O10 Cd1 O02 Cd5 172.57(11) . . . .
O18 Cd1 O02 Cd5 -10.9(6) . . . .
O15 Cd1 O02 Cd5 86.63(10) . . . .
O16 Cd1 O02 Cd5 32.82(8) . . . .
O20 Cd4 O03 C010 -98.4(3) . . . .
O1 Cd4 O03 C010 121.9(3) . . . .
O17 Cd4 O03 C010 30.3(3) . . . .
O11 Cd4 O03 C010 -153.2(4) . . . .
O18 Cd4 O03 C010 -18.9(4) . . . .
O20 Cd4 O03 Cd2 62.19(11) . . . .
O1 Cd4 O03 Cd2 -77.44(11) . . . .
O17 Cd4 O03 Cd2 -169.10(11) . . . .
O11 Cd4 O03 Cd2 7.4(5) . . . .
O18 Cd4 O03 Cd2 141.68(9) . . . .
C01 N01 C03 O01 176.3(5) . . . .
C02 N01 C03 O01 2.1(8) . . . .
C01 N01 C03 C04 -1.7(8) . . . .
C02 N01 C03 C04 -176.0(5) . . . .
Cd5 O01 C03 N01 114.3(5) . . . .
Cd3 O01 C03 N01 -81.8(6) . . . .
Cd5 O01 C03 C04 -67.7(6) . . . .
Cd3 O01 C03 C04 96.3(5) . . . .
Cd5 O02 C07 N02 -76.9(6) . . . .
Cd1 O02 C07 N02 134.9(4) . . . .
Cd5 O02 C07 C08 104.7(4) . . . .
Cd1 O02 C07 C08 -43.5(5) . . . .
C05 N02 C07 O02 0.3(7) . . . .
C06 N02 C07 O02 -174.9(4) . . . .
C05 N02 C07 C08 178.7(5) . . . .
C06 N02 C07 C08 3.5(7) . . . .
Cd2 O03 C010 N03 71.4(7) . . . .
Cd4 O03 C010 N03 -138.0(4) . . . .
Cd2 O03 C010 C012 -109.8(5) . . . .
Cd4 O03 C010 C012 40.8(5) . . . .
C011 N03 C010 O03 -4.3(8) . . . .
C09 N03 C010 O03 179.0(5) . . . .
C011 N03 C010 C012 176.9(5) . . . .
C09 N03 C010 C012 0.2(8) . . . .
C014 N04 C015 O04 -174.0(6) . . . .
C013 N04 C015 O04 -1.4(10) . . . .
C014 N04 C015 C016 2.2(10) . . . .
C013 N04 C015 C016 174.8(7) . . . .
C48 O19 Cd2 O19 -89(3) 2_444 . . 2
C48 O19 Cd2 O2 146.0(4) 2_444 . . 2
C48 O19 Cd2 O2 -34.0(4) 2_444 . . .
C48 O19 Cd2 O03 48.0(4) 2_444 . . .
C48 O19 Cd2 O03 -132.0(4) 2_444 . . 2
C14 O2 Cd2 O19 143.6(3) . . . .
C14 O2 Cd2 O19 -36.4(3) . . . 2
C14 O2 Cd2 O2 -72(33) . . . 2
C14 O2 Cd2 O03 55.7(3) . . . .
C14 O2 Cd2 O03 -124.3(3) . . . 2
C010 O03 Cd2 O19 92.1(5) . . . .
Cd4 O03 Cd2 O19 -62.73(12) . . . .
C010 O03 Cd2 O19 -87.9(5) . . . 2
Cd4 O03 Cd2 O19 117.27(12) . . . 2
C010 O03 Cd2 O2 4.4(5) . . . 2
Cd4 O03 Cd2 O2 -150.43(10) . . . 2
C010 O03 Cd2 O2 -175.6(5) . . . .
Cd4 O03 Cd2 O2 29.57(10) . . . .
C010 O03 Cd2 O03 -105(55) . . . 2
Cd4 O03 Cd2 O03 100(55) . . . 2
