#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108465.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_7108465
loop_
_publ_author_name
'Fei-Yan Yi'
'Jian Zhang'
'Hai-Xia Zhang'
'Zhong-Ming Sun'
_publ_section_title
;
 Chiral transformations of achiral porous metal-organic frameworks via a
 stepwise approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10419
_journal_paper_doi               10.1039/c2cc35399g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C64 H73 Cd3 N3 O24'
_chemical_formula_weight         1605.45
_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                102.135(6)
_cell_angle_beta                 101.692(6)
_cell_angle_gamma                90.413(7)
_cell_formula_units_Z            2
_cell_length_a                   11.287(5)
_cell_length_b                   15.825(6)
_cell_length_c                   23.361(9)
_cell_measurement_temperature    273(2)
_cell_volume                     3989(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.2024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21392
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15385
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.0973
_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)+(0.1646P)²+9.9716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.3175
_reflns_number_gt                7766
_reflns_number_total             15385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35399g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108465
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 0.0000 0.0000 0.0000 0.0379(3) Uani 1 2 d S
Cd2 Cd -0.12373(6) -0.99455(6) 0.12564(3) 0.0429(3) Uani 1 1 d .
Cd3 Cd -1.0068(15) -0.9958(15) -0.4940(7) 0.0366(16) Uani 0.50 1 d P
Cd4 Cd -1.27505(7) -0.93699(8) -0.46385(5) 0.0780(4) Uani 1 1 d .
N1 N -0.3740(9) -0.9981(9) 0.2370(5) 0.073(4) Uani 1 1 d .
N2 N -0.037(2) 0.409(2) 0.0881(15) 0.178(11) Uani 1 1 d .
N3 N 0.219(2) 0.755(2) 0.2427(9) 0.47(6) Uani 1 1 d D
C1 C -0.7079(8) -0.3732(8) -0.2443(5) 0.040(3) Uani 1 1 d .
C2 C -0.6976(8) -0.3941(8) -0.1838(5) 0.045(3) Uani 1 1 d .
H2A H -0.6756 -0.3421 -0.1527 0.054 Uiso 1 1 calc R
H2B H -0.7745 -0.4182 -0.1805 0.054 Uiso 1 1 calc R
C3 C -0.7333(9) -0.4543(8) -0.2943(5) 0.051(3) Uani 1 1 d .
H3A H -0.7427 -0.4395 -0.3331 0.062 Uiso 1 1 calc R
H3B H -0.6678 -0.4934 -0.2899 0.062 Uiso 1 1 calc R
C4 C -0.8040(8) -0.3097(8) -0.2534(5) 0.045(3) Uani 1 1 d .
H4A H -0.8804 -0.3328 -0.2486 0.054 Uiso 1 1 calc R
H4B H -0.7818 -0.2560 -0.2239 0.054 Uiso 1 1 calc R
C5 C -0.5864(9) -0.3322(8) -0.2466(5) 0.047(3) Uani 1 1 d .
H5A H -0.5225 -0.3715 -0.2388 0.056 Uiso 1 1 calc R
H5B H -0.5893 -0.3209 -0.2861 0.056 Uiso 1 1 calc R
C6 C -0.8984(9) -0.2380(9) -0.3288(5) 0.052(3) Uani 1 1 d .
C7 C -0.9708(9) -0.1902(9) -0.2938(5) 0.055(3) Uani 1 1 d .
H7A H -0.9677 -0.1970 -0.2550 0.066 Uiso 1 1 calc R
C8 C -1.0468(10) -0.1330(10) -0.3169(6) 0.063(4) Uani 1 1 d .
H8A H -1.0962 -0.1015 -0.2938 0.075 Uiso 1 1 calc R
C9 C -1.0507(10) -0.1216(10) -0.3740(6) 0.059(4) Uani 1 1 d .
C10 C -0.9806(13) -0.1683(11) -0.4078(6) 0.076(5) Uani 1 1 d .
H10A H -0.9833 -0.1613 -0.4466 0.091 Uiso 1 1 calc R
C11 C -0.9065(11) -0.2254(9) -0.3855(6) 0.061(4) Uani 1 1 d .
H11A H -0.8592 -0.2574 -0.4096 0.073 Uiso 1 1 calc R
C12 C -0.4540(8) -0.2105(9) -0.1929(5) 0.047(3) Uani 1 1 d .
C13 C -0.4372(9) -0.1387(9) -0.1474(6) 0.053(3) Uani 1 1 d .
H13A H -0.4995 -0.1218 -0.1275 0.063 Uiso 1 1 calc R
C14 C -0.3258(8) -0.0903(8) -0.1305(5) 0.046(3) Uani 1 1 d .
H14A H -0.3131 -0.0420 -0.0990 0.055 Uiso 1 1 calc R
C15 C -0.2342(8) -0.1164(8) -0.1622(5) 0.040(3) Uani 1 1 d .
C16 C -0.2562(8) -0.1864(9) -0.2076(5) 0.053(3) Uani 1 1 d .
H16A H -0.1959 -0.2027 -0.2289 0.064 Uiso 1 1 calc R
C17 C -0.3639(9) -0.2348(9) -0.2238(5) 0.054(3) Uani 1 1 d .
H17A H -0.3756 -0.2831 -0.2552 0.064 Uiso 1 1 calc R
C18 C -0.3067(8) -0.4109(8) -0.0510(5) 0.047(3) Uani 1 1 d .
C19 C -0.2887(13) -0.3560(10) -0.0866(6) 0.071(4) Uani 1 1 d .
H19A H -0.3155 -0.3720 -0.1280 0.086 Uiso 1 1 calc R
C20 C -0.2298(10) -0.2763(9) -0.0603(5) 0.058(4) Uani 1 1 d .
H20A H -0.2137 -0.2403 -0.0848 0.070 Uiso 1 1 calc R
C21 C -0.1941(8) -0.2481(7) 0.0006(5) 0.041(3) Uani 1 1 d .
C22 C -0.2143(9) -0.3063(8) 0.0338(5) 0.054(3) Uani 1 1 d .
H22A H -0.1911 -0.2893 0.0753 0.065 Uiso 1 1 calc R
C23 C -0.2660(9) -0.3870(8) 0.0104(5) 0.052(3) Uani 1 1 d .
H23A H -0.2737 -0.4252 0.0349 0.063 Uiso 1 1 calc R
C24 C -0.8849(9) -0.5702(9) -0.3214(7) 0.063(4) Uani 1 1 d .
C25 C -0.9881(13) -0.6052(11) -0.3094(9) 0.111(8) Uani 1 1 d .
H25A H -1.0225 -0.5747 -0.2788 0.134 Uiso 1 1 calc R
C26 C -1.0401(12) -0.6836(10) -0.3416(7) 0.080(5) Uani 1 1 d .
H26A H -1.1086 -0.7056 -0.3323 0.096 Uiso 1 1 calc R
C27 C -0.9938(9) -0.7295(9) -0.3867(5) 0.052(3) Uani 1 1 d .
C28 C -0.8882(9) -0.6976(9) -0.3977(6) 0.058(3) Uani 1 1 d .
H28A H -0.8527 -0.7305 -0.4271 0.069 Uiso 1 1 calc R
C29 C -0.8341(9) -0.6187(8) -0.3667(5) 0.052(3) Uani 1 1 d .
H29A H -0.7644 -0.5978 -0.3758 0.062 Uiso 1 1 calc R
C30 C -0.6146(9) -0.5101(8) -0.1381(5) 0.050(3) Uani 1 1 d .
H30A H -0.6948 -0.5385 -0.1479 0.061 Uiso 1 1 calc R
H30B H -0.6000 -0.4769 -0.0972 0.061 Uiso 1 1 calc R
C31 C -0.5191(8) -0.5768(8) -0.1453(4) 0.041(3) Uani 1 1 d .
C32 C -0.3943(9) -0.5322(8) -0.1320(5) 0.048(3) Uani 1 1 d .
H32A H -0.3352 -0.5743 -0.1414 0.058 Uiso 1 1 calc R
H32B H -0.3938 -0.4895 -0.1563 0.058 Uiso 1 1 calc R
C33 C -0.5241(8) -0.6349(8) -0.1009(5) 0.043(3) Uani 1 1 d .
H33A H -0.5062 -0.6013 -0.0601 0.052 Uiso 1 1 calc R
H33B H -0.6037 -0.6638 -0.1087 0.052 Uiso 1 1 calc R
C34 C -0.5351(8) -0.6303(8) -0.2088(5) 0.047(3) Uani 1 1 d .
H34A H -0.5382 -0.5927 -0.2369 0.057 Uiso 1 1 calc R
H34B H -0.4676 -0.6674 -0.2121 0.057 Uiso 1 1 calc R
C35 C -0.6621(9) -0.7462(9) -0.2708(5) 0.051(3) Uani 1 1 d .
C36 C -0.5924(9) -0.7579(9) -0.3125(6) 0.061(4) Uani 1 1 d .
H36A H -0.5262 -0.7195 -0.3068 0.073 Uiso 1 1 calc R
C37 C -0.6141(8) -0.8221(9) -0.3617(5) 0.051(3) Uani 1 1 d .
H37A H -0.5665 -0.8256 -0.3902 0.061 Uiso 1 1 calc R
C38 C -0.7086(8) -0.8838(8) -0.3697(5) 0.048(3) Uani 1 1 d .
C39 C -0.7834(9) -0.8723(9) -0.3281(5) 0.055(3) Uani 1 1 d .
H39A H -0.8495 -0.9108 -0.3340 0.066 Uiso 1 1 calc R
C40 C -0.7614(9) -0.8061(9) -0.2793(5) 0.053(3) Uani 1 1 d .
H40A H -0.8112 -0.8000 -0.2516 0.064 Uiso 1 1 calc R
C41 C -1.0513(10) -0.8144(9) -0.4219(5) 0.053(3) Uani 1 1 d .
C42 C -1.1369(14) -0.0564(12) -0.3956(6) 0.077(5) Uani 1 1 d .
C43 C -0.7289(9) -0.9590(9) -0.4229(5) 0.050(3) Uani 1 1 d .
C47 C -0.1167(7) -0.0661(8) -0.1438(4) 0.039(3) Uani 1 1 d .
C48 C -0.2452(9) -0.9017(9) 0.0498(5) 0.053(3) Uani 1 1 d .
C49 C -0.1371(9) -0.1637(8) 0.0248(5) 0.047(3) Uani 1 1 d .
C50 C -0.3010(8) -0.8487(8) 0.0079(5) 0.045(3) Uani 1 1 d .
C51 C -0.2572(10) -0.8472(9) -0.0431(6) 0.058(3) Uani 1 1 d .
H51A H -0.1958 -0.8829 -0.0526 0.069 Uiso 1 1 calc R
C52 C -0.3950(9) -0.7969(9) 0.0182(6) 0.054(3) Uani 1 1 d .
H52A H -0.4276 -0.7975 0.0516 0.065 Uiso 1 1 calc R
C53 C -0.3948(9) -0.7431(8) -0.0703(5) 0.046(3) Uani 1 1 d .
C61 C -0.4417(9) -0.7442(9) -0.0198(6) 0.059(4) Uani 1 1 d .
H61A H -0.5047 -0.7091 -0.0118 0.071 Uiso 1 1 calc R
C62 C -0.3043(10) -0.7931(9) -0.0795(5) 0.055(3) Uani 1 1 d .
H62A H -0.2708 -0.7913 -0.1125 0.066 Uiso 1 1 calc R
C64 C -0.3183(10) -1.0348(10) 0.1945(6) 0.062(4) Uani 1 1 d .
C81 C -0.3156(13) -0.9286(11) 0.2840(7) 0.084(5) Uani 1 1 d .
H81A H -0.2367 -0.9153 0.2778 0.125 Uiso 1 1 calc R
H81B H -0.3077 -0.9453 0.3218 0.125 Uiso 1 1 calc R
H81C H -0.3631 -0.8785 0.2841 0.125 Uiso 1 1 calc R
C82 C -0.4963(12) -1.0270(13) 0.2395(9) 0.110(7) Uani 1 1 d .
H82A H -0.5264 -1.0737 0.2060 0.165 Uiso 1 1 calc R
H82B H -0.5490 -0.9797 0.2383 0.165 Uiso 1 1 calc R
H82C H -0.4936 -1.0463 0.2761 0.165 Uiso 1 1 calc R
C83 C -0.3765(13) -1.1071(12) 0.1449(7) 0.096(6) Uani 1 1 d .
H83A H -0.3224 -1.1239 0.1182 0.144 Uiso 1 1 calc R
H83B H -0.4500 -1.0887 0.1235 0.144 Uiso 1 1 calc R
H83C H -0.3948 -1.1555 0.1611 0.144 Uiso 1 1 calc R
C85 C -0.005(2) 0.370(2) 0.1285(15) 0.131(10) Uani 1 1 d .
C86 C 0.016(2) 0.5034(16) 0.1050(18) 0.203(17) Uani 1 1 d .
H86A H 0.0485 0.5188 0.1473 0.305 Uiso 1 1 calc R
H86B H -0.0474 0.5413 0.0947 0.305 Uiso 1 1 calc R
H86C H 0.0785 0.5086 0.0836 0.305 Uiso 1 1 calc R
C87 C -0.0443(17) 0.2733(14) 0.1183(9) 0.107(6) Uani 1 1 d .
H87A H -0.0898 0.2537 0.0781 0.160 Uiso 1 1 calc R
H87B H -0.0938 0.2663 0.1461 0.160 Uiso 1 1 calc R
H87C H 0.0261 0.2400 0.1244 0.160 Uiso 1 1 calc R
C88 C -0.099(2) 0.3767(19) 0.0265(11) 0.163(11) Uani 1 1 d .
H88A H -0.1300 0.3184 0.0217 0.245 Uiso 1 1 calc R
H88B H -0.0433 0.3776 0.0005 0.245 Uiso 1 1 calc R
H88C H -0.1650 0.4125 0.0163 0.245 Uiso 1 1 calc R
C89 C 0.131(3) 0.792(2) 0.2143(13) 0.149(11) Uani 1 1 d D
C90 C 0.220(2) 0.6907(18) 0.2155(9) 0.132(9) Uani 1 1 d .
H90A H 0.1441 0.6766 0.1878 0.198 Uiso 1 1 calc R
H90B H 0.2335 0.6496 0.2408 0.198 Uiso 1 1 calc R
H90C H 0.2843 0.6890 0.1939 0.198 Uiso 1 1 calc R
C91 C 0.2869(16) 0.8296(19) 0.2861(10) 0.172(13) Uani 1 1 d D
H91A H 0.2404 0.8801 0.2854 0.258 Uiso 1 1 calc R
H91B H 0.3629 0.8395 0.2755 0.258 Uiso 1 1 calc R
H91C H 0.3015 0.8178 0.3255 0.258 Uiso 1 1 calc R
C92 C 0.044(3) 0.741(2) 0.1567(19) 0.31(3) Uani 1 1 d .
H92A H 0.0698 0.6825 0.1470 0.458 Uiso 1 1 calc R
H92B H 0.0465 0.7684 0.1240 0.458 Uiso 1 1 calc R
H92C H -0.0367 0.7394 0.1634 0.458 Uiso 1 1 calc R
O1 O -0.8439(7) -0.4930(7) -0.2879(5) 0.077(3) Uani 1 1 d .
O2 O -0.8160(7) -0.2943(6) -0.3108(4) 0.058(2) Uani 1 1 d .
O3 O -0.5622(6) -0.2546(6) -0.2034(4) 0.056(2) Uani 1 1 d .
O4 O -0.6058(6) -0.4558(6) -0.1774(4) 0.058(2) Uani 1 1 d .
O5 O -0.3643(7) -0.4911(6) -0.0699(3) 0.059(2) Uani 1 1 d .
O6 O -0.4336(7) -0.6969(6) -0.1101(4) 0.056(2) Uani 1 1 d .
O7 O -0.6455(6) -0.6813(6) -0.2216(4) 0.055(2) Uani 1 1 d .
O8 O -0.0943(6) -0.0059(6) -0.0970(3) 0.049(2) Uani 1 1 d .
O9 O -0.0388(5) -0.0870(6) -0.1744(3) 0.051(2) Uani 1 1 d .
O10 O -0.1401(7) -0.1304(6) 0.0786(4) 0.063(2) Uani 1 1 d .
O11 O -0.0866(7) -0.1258(6) -0.0064(4) 0.061(2) Uani 1 1 d .
O13 O -0.6520(6) -0.9681(7) -0.4531(4) 0.072(3) Uani 1 1 d .
O14 O -0.8240(6) -1.0058(6) -0.4338(3) 0.059(2) Uani 1 1 d .
O15 O -0.9983(7) -0.8626(6) -0.4561(4) 0.055(2) Uani 1 1 d .
O16 O -1.1297(7) -0.0351(6) -0.4436(4) 0.064(2) Uani 1 1 d .
O17 O -1.2167(14) -0.0305(11) -0.3686(6) 0.145(7) Uani 1 1 d .
O19 O -1.1567(8) -0.8294(8) -0.4140(6) 0.099(4) Uani 1 1 d .
O20 O -0.2835(7) -0.9031(7) 0.0951(4) 0.077(3) Uani 1 1 d .
O24 O -0.2120(6) -1.0063(6) 0.1989(4) 0.065(3) Uani 1 1 d .
O28 O -0.1563(7) -0.9432(7) 0.0405(4) 0.067(3) Uani 1 1 d .
O33 O 0.0620(16) 0.4065(14) 0.1830(10) 0.174(8) Uani 1 1 d .
O35 O 0.082(3) 0.8837(19) 0.2241(18) 0.306(19) Uani 1 1 d .
O1W O -1.4272(15) -0.8293(13) -0.5050(11) 0.260(15) Uani 1 1 d .
H1WA H -1.4879 -0.8285 -0.4885 0.391 Uiso 1 1 d R
H1WB H -1.3933 -0.7788 -0.4966 0.391 Uiso 1 1 d R
H1WC H -1.4508 -0.8456 -0.5427 0.391 Uiso 1 1 d R
O2W O -1.4101(8) -0.9612(9) -0.4129(5) 0.106(4) Uani 1 1 d .
H2WA H -1.4689 -0.9287 -0.4192 0.159 Uiso 1 1 d R
H2WB H -1.4360 -1.0139 -0.4241 0.159 Uiso 1 1 d R
H2WC H -1.3780 -0.9504 -0.3758 0.159 Uiso 1 1 d 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
O11 Cd1 O11 180.0(5) . 2
O11 Cd1 O28 86.1(3) . 1_565
O11 Cd1 O28 93.9(3) 2 1_565
O11 Cd1 O28 93.9(3) . 2_545
O11 Cd1 O28 86.1(3) 2 2_545
O28 Cd1 O28 180.0(4) 1_565 2_545
O11 Cd1 O8 91.4(3) . 2
O11 Cd1 O8 88.6(3) 2 2
O28 Cd1 O8 84.4(3) 1_565 2
O28 Cd1 O8 95.6(3) 2_545 2
O11 Cd1 O8 88.6(3) . .
O11 Cd1 O8 91.4(3) 2 .
O28 Cd1 O8 95.6(3) 1_565 .
O28 Cd1 O8 84.4(3) 2_545 .
O8 Cd1 O8 180.0(4) 2 .
O24 Cd2 O10 98.9(3) . 1_545
O24 Cd2 O9 101.2(3) . 2_545
O10 Cd2 O9 129.7(3) 1_545 2_545
O24 Cd2 O28 140.6(3) . .
O10 Cd2 O28 94.2(3) 1_545 .
O9 Cd2 O28 98.4(3) 2_545 .
O24 Cd2 O20 87.3(3) . .
O10 Cd2 O20 117.6(4) 1_545 .
O9 Cd2 O20 109.0(4) 2_545 .
O28 Cd2 O20 53.9(3) . .
O24 Cd2 C48 114.0(3) . .
O10 Cd2 C48 107.8(4) 1_545 .
O9 Cd2 C48 105.0(3) 2_545 .
O28 Cd2 C48 27.0(3) . .
O20 Cd2 C48 26.9(3) . .
Cd3 Cd3 O15 122(8) 2_334 .
Cd3 Cd3 O16 141(8) 2_334 1_545
O15 Cd3 O16 97.1(6) . 1_545
Cd3 Cd3 O14 86(6) 2_334 .
O15 Cd3 O14 89.0(8) . .
O16 Cd3 O14 101.5(7) 1_545 .
Cd3 Cd3 O14 85(6) 2_334 2_334
O15 Cd3 O14 95.7(9) . 2_334
O16 Cd3 O14 85.4(6) 1_545 2_334
O14 Cd3 O14 171.2(5) . 2_334
Cd3 Cd3 O15 51(7) 2_334 2_334
O15 Cd3 O15 172.6(7) . 2_334
O16 Cd3 O15 90.2(9) 1_545 2_334
O14 Cd3 O15 90.4(8) . 2_334
O14 Cd3 O15 84.0(7) 2_334 2_334
Cd3 Cd3 O16 34(7) 2_334 2_344
O15 Cd3 O16 88.0(8) . 2_344
O16 Cd3 O16 174.8(11) 1_545 2_344
O14 Cd3 O16 79.3(5) . 2_344
O14 Cd3 O16 93.3(6) 2_334 2_344
O15 Cd3 O16 84.6(5) 2_334 2_344
Cd3 Cd3 Cd4 141(6) 2_334 .
O15 Cd3 Cd4 70.1(4) . .
O16 Cd3 Cd4 43.5(3) 1_545 .
O14 Cd3 Cd4 132.2(5) . .
O14 Cd3 Cd4 56.6(4) 2_334 .
O15 Cd3 Cd4 115.3(7) 2_334 .
O16 Cd3 Cd4 138.9(8) 2_344 .
O19 Cd4 O13 151.6(4) . 2_334
O19 Cd4 O2W 109.7(5) . .
O13 Cd4 O2W 98.1(4) 2_334 .
O19 Cd4 O16 92.5(4) . 1_545
O13 Cd4 O16 86.4(3) 2_334 1_545
O2W Cd4 O16 103.4(4) . 1_545
O19 Cd4 O1W 89.1(5) . .
O13 Cd4 O1W 87.3(5) 2_334 .
O2W Cd4 O1W 85.5(5) . .
O16 Cd4 O1W 169.8(5) 1_545 .
O19 Cd4 Cd3 77.3(5) . .
O13 Cd4 Cd3 84.0(4) 2_334 .
O2W Cd4 Cd3 143.3(4) . .
O16 Cd4 Cd3 39.9(4) 1_545 .
O1W Cd4 Cd3 131.2(6) . .
C64 N1 C81 120.8(11) . .
C64 N1 C82 122.5(14) . .
C81 N1 C82 116.7(13) . .
C85 N2 C88 130(4) . .
C85 N2 C86 112(3) . .
C88 N2 C86 117(3) . .
C90 N3 C89 106(3) . .
C90 N3 C91 149(3) . .
C89 N3 C91 102(3) . .
C4 C1 C2 109.8(8) . .
C4 C1 C3 111.0(8) . .
C2 C1 C3 111.8(9) . .
C4 C1 C5 108.9(9) . .
C2 C1 C5 108.2(8) . .
C3 C1 C5 107.0(8) . .
O4 C2 C1 107.9(8) . .
O4 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O4 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
O1 C3 C1 104.8(9) . .
O1 C3 H3A 110.8 . .
C1 C3 H3A 110.8 . .
O1 C3 H3B 110.8 . .
C1 C3 H3B 110.8 . .
H3A C3 H3B 108.9 . .
O2 C4 C1 108.9(9) . .
O2 C4 H4A 109.9 . .
C1 C4 H4A 109.9 . .
O2 C4 H4B 109.9 . .
C1 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
O3 C5 C1 109.2(9) . .
O3 C5 H5A 109.9 . .
C1 C5 H5A 109.9 . .
O3 C5 H5B 109.9 . .
C1 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
O2 C6 C11 116.5(11) . .
O2 C6 C7 125.7(10) . .
C11 C6 C7 117.7(10) . .
C8 C7 C6 119.6(11) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 120.6(12) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C10 C9 C8 119.5(11) . .
C10 C9 C42 123.6(12) . .
C8 C9 C42 116.9(12) . .
C9 C10 C11 120.1(11) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C6 122.5(12) . .
C10 C11 H11A 118.8 . .
C6 C11 H11A 118.8 . .
O3 C12 C13 115.2(10) . .
O3 C12 C17 124.4(12) . .
C13 C12 C17 120.4(9) . .
C12 C13 C14 120.2(10) . .
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 . .
C15 C14 C13 118.6(11) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C16 C15 C14 118.9(9) . .
C16 C15 C47 122.7(9) . .
C14 C15 C47 118.5(11) . .
C15 C16 C17 122.9(10) . .
C15 C16 H16A 118.5 . .
C17 C16 H16A 118.5 . .
C16 C17 C12 118.9(12) . .
C16 C17 H17A 120.5 . .
C12 C17 H17A 120.5 . .
C19 C18 O5 126.0(11) . .
C19 C18 C23 120.4(11) . .
O5 C18 C23 113.6(10) . .
C18 C19 C20 118.8(12) . .
C18 C19 H19A 120.6 . .
C20 C19 H19A 120.6 . .
C21 C20 C19 122.8(11) . .
C21 C20 H20A 118.6 . .
C19 C20 H20A 118.6 . .
C22 C21 C20 115.5(11) . .
C22 C21 C49 124.7(10) . .
C20 C21 C49 119.7(9) . .
C23 C22 C21 124.3(12) . .
C23 C22 H22A 117.8 . .
C21 C22 H22A 117.8 . .
C22 C23 C18 118.0(11) . .
C22 C23 H23A 121.0 . .
C18 C23 H23A 121.0 . .
O1 C24 C25 115.9(12) . .
O1 C24 C29 126.2(10) . .
C25 C24 C29 117.8(12) . .
C26 C25 C24 121.3(14) . .
C26 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C27 C26 C25 121.3(12) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C26 C27 C28 118.3(12) . .
C26 C27 C41 121.0(11) . .
C28 C27 C41 120.6(12) . .
C29 C28 C27 122.0(12) . .
C29 C28 H28A 119.0 . .
C27 C28 H28A 119.0 . .
C28 C29 C24 119.2(10) . .
C28 C29 H29A 120.4 . .
C24 C29 H29A 120.4 . .
O4 C30 C31 107.0(8) . .
O4 C30 H30A 110.3 . .
C31 C30 H30A 110.3 . .
O4 C30 H30B 110.3 . .
C31 C30 H30B 110.3 . .
H30A C30 H30B 108.6 . .
C32 C31 C34 104.9(8) . .
C32 C31 C30 110.3(10) . .
C34 C31 C30 113.2(8) . .
C32 C31 C33 109.7(8) . .
C34 C31 C33 110.9(10) . .
C30 C31 C33 107.8(8) . .
O5 C32 C31 108.4(8) . .
O5 C32 H32A 110.0 . .
C31 C32 H32A 110.0 . .
O5 C32 H32B 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
O6 C33 C31 105.3(8) . .
O6 C33 H33A 110.7 . .
C31 C33 H33A 110.7 . .
O6 C33 H33B 110.7 . .
C31 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
O7 C34 C31 107.6(8) . .
O7 C34 H34A 110.2 . .
C31 C34 H34A 110.2 . .
O7 C34 H34B 110.2 . .
C31 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
O7 C35 C36 125.4(10) . .
O7 C35 C40 116.8(10) . .
C36 C35 C40 117.8(12) . .
C37 C36 C35 123.4(11) . .
C37 C36 H36A 118.3 . .
C35 C36 H36A 118.3 . .
C36 C37 C38 119.5(10) . .
C36 C37 H37A 120.2 . .
C38 C37 H37A 120.2 . .
C39 C38 C37 118.2(11) . .
C39 C38 C43 122.0(10) . .
C37 C38 C43 119.8(10) . .
C40 C39 C38 121.3(10) . .
C40 C39 H39A 119.3 . .
C38 C39 H39A 119.3 . .
C39 C40 C35 119.6(10) . .
C39 C40 H40A 120.2 . .
C35 C40 H40A 120.2 . .
O15 C41 O19 125.6(12) . .
O15 C41 C27 120.6(11) . .
O19 C41 C27 113.9(13) . .
O17 C42 O16 121.4(15) . .
O17 C42 C9 120.1(12) . .
O16 C42 C9 118.3(16) . .
O13 C43 O14 124.8(12) . .
O13 C43 C38 116.9(9) . .
O14 C43 C38 118.3(10) . .
O9 C47 O8 121.2(8) . .
O9 C47 C15 117.7(10) . .
O8 C47 C15 121.1(9) . .
O20 C48 O28 119.2(10) . .
O20 C48 C50 120.8(11) . .
O28 C48 C50 119.9(9) . .
O20 C48 Cd2 63.0(6) . .
O28 C48 Cd2 56.3(5) . .
C50 C48 Cd2 175.0(7) . .
O11 C49 O10 122.6(11) . .
O11 C49 C21 120.5(11) . .
O10 C49 C21 116.9(10) . .
C52 C50 C51 117.3(10) . .
C52 C50 C48 122.1(10) . .
C51 C50 C48 120.6(10) . .
C62 C51 C50 119.9(11) . .
C62 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C50 C52 C61 121.3(10) . .
C50 C52 H52A 119.3 . .
C61 C52 H52A 119.3 . .
O6 C53 C62 116.7(10) . .
O6 C53 C61 125.4(11) . .
C62 C53 C61 117.9(10) . .
C52 C61 C53 120.1(11) . .
C52 C61 H61A 120.0 . .
C53 C61 H61A 120.0 . .
C53 C62 C51 123.4(11) . .
C53 C62 H62A 118.3 . .
C51 C62 H62A 118.3 . .
O24 C64 N1 116.1(13) . .
O24 C64 C83 121.7(13) . .
N1 C64 C83 122.1(11) . .
N1 C81 H81A 109.5 . .
N1 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N1 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N1 C82 H82A 109.5 . .
N1 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N1 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C64 C83 H83A 109.5 . .
C64 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C64 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N2 C85 O33 124(4) . .
N2 C85 C87 119(3) . .
O33 C85 C87 116(3) . .
N2 C86 H86A 109.5 . .
N2 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N2 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C85 C87 H87A 109.5 . .
C85 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C85 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N2 C88 H88A 109.5 . .
N2 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
N2 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N3 C89 O35 135(3) . .
N3 C89 C92 121(3) . .
O35 C89 C92 104(3) . .
N3 C89 C90 33.1(13) . .
O35 C89 C90 168(3) . .
C92 C89 C90 88(2) . .
N3 C90 C89 41.0(19) . .
N3 C90 H90A 109.5 . .
C89 C90 H90A 70.3 . .
N3 C90 H90B 109.5 . .
C89 C90 H90B 135.3 . .
H90A C90 H90B 109.5 . .
N3 C90 H90C 109.5 . .
C89 C90 H90C 112.3 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
N3 C91 H91A 109.5 . .
N3 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
N3 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 H92A 109.5 . .
C89 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C89 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C24 O1 C3 119.9(9) . .
C6 O2 C4 119.0(9) . .
C12 O3 C5 120.1(9) . .
C30 O4 C2 116.8(8) . .
C18 O5 C32 121.2(8) . .
C53 O6 C33 120.5(9) . .
C35 O7 C34 115.7(8) . .
C47 O8 Cd1 133.6(7) . .
C47 O9 Cd2 104.9(7) . 2_545
C49 O10 Cd2 130.0(8) . 1_565
C49 O11 Cd1 138.7(9) . .
C43 O13 Cd4 107.9(7) . 2_334
C43 O14 Cd3 129.8(9) . .
C43 O14 Cd3 127.1(9) . 2_334
Cd3 O14 Cd3 8.8(5) . 2_334
C41 O15 Cd3 135.9(9) . .
C41 O15 Cd3 143.0(9) . 2_334
Cd3 O15 Cd3 7.4(7) . 2_334
C42 O16 Cd3 144.5(10) . 1_565
C42 O16 Cd4 109.3(10) . 1_565
Cd3 O16 Cd4 96.6(6) 1_565 1_565
C42 O16 Cd3 145.3(10) . 2_344
Cd3 O16 Cd3 5.2(11) 1_565 2_344
Cd4 O16 Cd3 99.2(6) 1_565 2_344
C41 O19 Cd4 124.7(10) . .
C48 O20 Cd2 90.1(7) . .
C64 O24 Cd2 127.1(8) . .
C48 O28 Cd2 96.8(6) . .
C48 O28 Cd1 162.8(7) . 1_545
Cd2 O28 Cd1 100.3(3) . 1_545
Cd4 O1W H1WA 108.4 . .
Cd4 O1W H1WB 109.8 . .
H1WA O1W H1WB 109.5 . .
Cd4 O1W H1WC 110.2 . .
H1WA O1W H1WC 109.5 . .
H1WB O1W H1WC 109.5 . .
Cd4 O2W H2WA 109.3 . .
Cd4 O2W H2WB 109.5 . .
H2WA O2W H2WB 109.5 . .
Cd4 O2W H2WC 109.6 . .
H2WA O2W H2WC 109.5 . .
H2WB O2W H2WC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11 2.174(8) .
Cd1 O11 2.174(8) 2
Cd1 O28 2.271(8) 1_565
Cd1 O28 2.271(8) 2_545
Cd1 O8 2.281(7) 2
Cd1 O8 2.281(7) .
Cd2 O24 2.185(7) .
Cd2 O10 2.187(10) 1_545
Cd2 O9 2.197(6) 2_545
Cd2 O28 2.266(8) .
Cd2 O20 2.409(8) .
Cd2 C48 2.705(11) .
Cd3 Cd3 0.35(2) 2_334
Cd3 O15 2.10(2) .
Cd3 O16 2.157(16) 1_545
Cd3 O14 2.277(19) .
Cd3 O14 2.282(19) 2_334
Cd3 O15 2.31(2) 2_334
Cd3 O16 2.437(15) 2_344
Cd3 Cd4 3.340(13) .
Cd4 O19 2.132(10) .
Cd4 O13 2.193(9) 2_334
Cd4 O2W 2.193(10) .
Cd4 O16 2.314(9) 1_545
Cd4 O1W 2.62(3) .
N1 C64 1.316(17) .
N1 C81 1.428(19) .
N1 C82 1.468(14) .
N2 C85 1.23(3) .
N2 C88 1.45(3) .
N2 C86 1.54(4) .
N3 C90 1.08(4) .
N3 C89 1.295(19) .
N3 C91 1.476(18) .
C1 C4 1.498(15) .
C1 C2 1.498(14) .
C1 C3 1.525(17) .
C1 C5 1.529(12) .
C2 O4 1.437(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O1 1.435(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O2 1.393(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O3 1.401(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.358(13) .
C6 C11 1.366(15) .
C6 C7 1.387(17) .
C7 C8 1.371(16) .
C7 H7A 0.9300 .
C8 C9 1.375(16) .
C8 H8A 0.9300 .
C9 C10 1.346(18) .
C9 C42 1.515(19) .
C10 C11 1.349(18) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O3 1.353(11) .
C12 C13 1.366(17) .
C12 C17 1.374(15) .
C13 C14 1.408(13) .
C13 H13A 0.9300 .
C14 C15 1.407(15) .
C14 H14A 0.9300 .
C15 C16 1.344(16) .
C15 C47 1.479(12) .
C16 C17 1.372(14) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.363(16) .
C18 O5 1.366(13) .
C18 C23 1.384(16) .
C19 C20 1.381(18) .
C19 H19A 0.9300 .
C20 C21 1.371(15) .
C20 H20A 0.9300 .
C21 C22 1.369(14) .
C21 C49 1.429(16) .
C22 C23 1.355(17) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 O1 1.328(15) .
C24 C25 1.390(15) .
C24 C29 1.396(17) .
C25 C26 1.37(2) .
C25 H25A 0.9300 .
C26 C27 1.348(18) .
C26 H26A 0.9300 .
C27 C28 1.384(15) .
C27 C41 1.486(17) .
C28 C29 1.373(17) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 O4 1.397(12) .
C30 C31 1.522(15) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.515(13) .
C31 C34 1.520(16) .
C31 C33 1.534(13) .
C32 O5 1.430(13) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O6 1.438(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O7 1.424(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O7 1.350(15) .
C35 C36 1.358(16) .
C35 C40 1.418(15) .
C36 C37 1.342(17) .
C36 H36A 0.9300 .
C37 C38 1.398(14) .
C37 H37A 0.9300 .
C38 C39 1.395(16) .
C38 C43 1.508(17) .
C39 C40 1.355(17) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 O15 1.233(14) .
C41 O19 1.268(14) .
C42 O17 1.225(19) .
C42 O16 1.256(15) .
C43 O13 1.217(13) .
C43 O14 1.251(13) .
C47 O9 1.247(12) .
C47 O8 1.270(13) .
C48 O20 1.225(13) .
C48 O28 1.235(13) .
C48 C50 1.470(15) .
C49 O11 1.252(13) .
C49 O10 1.263(14) .
C50 C52 1.374(15) .
C50 C51 1.384(15) .
C51 C62 1.367(15) .
C51 H51A 0.9300 .
C52 C61 1.376(16) .
C52 H52A 0.9300 .
C53 O6 1.311(12) .
C53 C62 1.321(16) .
C53 C61 1.389(16) .
C61 H61A 0.9300 .
C62 H62A 0.9300 .
C64 O24 1.256(12) .
C64 C83 1.48(2) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C85 O33 1.35(3) .
C85 C87 1.55(4) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 O35 1.55(4) .
C89 C92 1.56(4) .
C89 C90 1.90(4) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
O9 Cd2 2.197(6) 2_545
O10 Cd2 2.187(10) 1_565
O13 Cd4 2.193(9) 2_334
O14 Cd3 2.28(2) 2_334
O15 Cd3 2.31(2) 2_334
O16 Cd3 2.157(16) 1_565
O16 Cd4 2.314(9) 1_565
O16 Cd3 2.437(15) 2_344
O28 Cd1 2.271(8) 1_545
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O1W H1WC 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O2W H2WC 0.8500 .
