#------------------------------------------------------------------------------
#$Date: 2019-11-05 05:19:10 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234963.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_7234963
loop_
_publ_author_name
'Chen, Xiaoli'
'Cui, Hua-Li'
'Yang, Hua'
'Wang, Xiao'
'Liu, Ling'
'Ren, Yi Xia'
'Wang, Ji-Jiang'
_publ_section_title
;
 Reasonable Design, crystal Structure and sensing properties of Series
 Luminescent MOF Based on the Flexible Tetracarboxylate Ligand and
 N‑Donor Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01186B
_journal_year                    2019
_chemical_formula_moiety         'C32 H34 Cd4 O29'
_chemical_formula_sum            'C32 H34 Cd4 O29'
_chemical_formula_weight         1332.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.6810(10)
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                97.2130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7764(8)
_cell_length_b                   11.1622(8)
_cell_length_c                   17.2141(13)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.48
_cell_volume                     1947.3(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10206
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.515
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+3.8795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6619
_reflns_number_total             7142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01186b2.cif
_cod_data_source_block           t_CCDC3
_cod_database_code               7234963
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58301(2) 0.37282(2) 0.09687(2) 0.02230(6) Uani 1 1 d . . . . .
Cd2 Cd 0.48580(2) 0.13123(2) 0.26584(2) 0.02349(6) Uani 1 1 d . . . . .
Cd3 Cd 0.17182(2) -0.05359(2) 0.39375(2) 0.02087(6) Uani 1 1 d . . . . .
Cd4 Cd -0.24364(2) -0.26043(2) 0.26151(2) 0.02511(6) Uani 1 1 d . . . . .
O1 O 0.5818(2) 0.5603(2) 0.19395(13) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.5374(2) 0.7503(2) 0.22111(15) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.4466(2) 0.6200(3) 0.04278(14) 0.0409(6) Uani 1 1 d . . . . .
O4 O 0.2616(2) 0.5373(2) -0.03805(13) 0.0311(5) Uani 1 1 d . . . . .
O5 O 0.3892(2) 0.60581(19) 0.32474(12) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.3172(2) 0.13918(19) 0.32919(13) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.2418(2) 0.1541(2) 0.44260(14) 0.0301(5) Uani 1 1 d . . . . .
O8 O 0.3060(3) 0.5557(2) 0.65100(13) 0.0357(6) Uani 1 1 d . . . . .
O9 O 0.3915(2) 0.7304(2) 0.62522(13) 0.0292(5) Uani 1 1 d . . . . .
O10 O 0.3770(2) 0.2943(2) 0.06573(13) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.4109(2) 0.2372(2) 0.17977(14) 0.0306(5) Uani 1 1 d . . . . .
O12 O -0.0461(2) 0.1857(2) -0.11705(13) 0.0336(6) Uani 1 1 d . . . . .
O13 O -0.2165(2) 0.1364(2) -0.06665(14) 0.0331(5) Uani 1 1 d . . . . .
O14 O -0.0437(2) 0.0910(2) 0.21021(12) 0.0242(5) Uani 1 1 d . . . . .
O15 O -0.2262(2) -0.05039(19) 0.28446(14) 0.0252(5) Uani 1 1 d . . . . .
O16 O -0.0397(2) -0.0846(2) 0.33625(14) 0.0286(5) Uani 1 1 d . . . . .
O17 O -0.1612(3) 0.0507(2) 0.47290(14) 0.0413(7) Uani 1 1 d . . . . .
O18 O -0.0839(2) 0.2333(2) 0.56248(13) 0.0281(5) Uani 1 1 d . . . . .
O19 O 0.7252(2) 0.3442(2) 0.19667(14) 0.0319(5) Uani 1 1 d D . . . .
H19A H 0.721(4) 0.2652(12) 0.191(2) 0.038 Uiso 1 1 d D U . . .
H19B H 0.714(4) 0.382(3) 0.2441(12) 0.038 Uiso 1 1 d D U . . .
O20 O 0.6105(3) 0.1588(3) 0.03450(16) 0.0386(6) Uani 1 1 d D . . . .
H20A H 0.669(3) 0.157(4) 0.006(2) 0.046 Uiso 1 1 d D U . . .
H20B H 0.541(2) 0.131(4) -0.001(2) 0.046 Uiso 1 1 d D U . . .
O21 O 0.6531(2) 0.0947(2) 0.20203(15) 0.0304(5) Uani 1 1 d D . . . .
H21A H 0.625(4) 0.054(3) 0.1519(9) 0.036 Uiso 1 1 d D U . . .
H21B H 0.700(3) 0.057(3) 0.229(2) 0.036 Uiso 1 1 d D U . . .
O22 O 0.5679(2) 0.0200(2) 0.36755(17) 0.0375(6) Uani 1 1 d D . . . .
H22A H 0.613(4) 0.079(3) 0.4074(18) 0.045 Uiso 1 1 d D U . . .
H22B H 0.622(3) -0.028(3) 0.358(3) 0.045 Uiso 1 1 d D U . . .
O23 O 0.3907(2) -0.0692(2) 0.19872(14) 0.0297(5) Uani 1 1 d D . . . .
H23A H 0.435(3) -0.127(3) 0.201(2) 0.036 Uiso 1 1 d D U . . .
H23B H 0.336(3) -0.094(3) 0.1537(13) 0.036 Uiso 1 1 d D U . . .
O24 O 0.3783(6) -0.1222(5) 0.4075(3) 0.0347(8) Uiso 0.5 1 d . . P A 1
O24A O 0.3782(6) -0.0921(5) 0.4310(3) 0.0347(8) Uiso 0.5 1 d . . P A 2
O25 O 0.1888(2) -0.1499(3) 0.26768(14) 0.0371(6) Uani 1 1 d D . . . .
H25A H 0.135(3) -0.166(4) 0.2223(14) 0.044 Uiso 1 1 d D U . . .
H25B H 0.262(2) -0.124(4) 0.259(3) 0.044 Uiso 1 1 d D U . . .
O26 O -0.1730(3) -0.3014(3) 0.14438(17) 0.0469(7) Uani 1 1 d D . . . .
H26A H -0.101(2) -0.271(4) 0.137(3) 0.056 Uiso 1 1 d D U . . .
H26B H -0.187(4) -0.3758(19) 0.112(2) 0.056 Uiso 1 1 d D U . . .
O27 O -0.1295(3) -0.3716(2) 0.32630(17) 0.0412(6) Uani 1 1 d D . . . .
H27A H -0.071(3) -0.333(4) 0.3687(17) 0.049 Uiso 1 1 d D U . . .
H27B H -0.174(4) -0.423(3) 0.345(3) 0.049 Uiso 1 1 d D U . . .
O28 O -0.3372(3) -0.2154(3) 0.38411(17) 0.0504(7) Uani 1 1 d D . . . .
H28A H -0.265(2) -0.165(4) 0.402(3) 0.060 Uiso 1 1 d D U . . .
H28B H -0.326(5) -0.193(5) 0.4369(7) 0.060 Uiso 1 1 d D U . . .
O29 O 0.6142(3) 0.8696(3) 0.08549(18) 0.0519(7) Uani 1 1 d D . . . .
H29A H 0.632(5) 0.818(4) 0.114(3) 0.062 Uiso 1 1 d D U . . .
H29B H 0.652(4) 0.826(4) 0.051(2) 0.062 Uiso 1 1 d D U . . .
C1 C 0.5012(3) 0.6332(3) 0.19724(17) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.3605(3) 0.5839(3) 0.18178(17) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.2792(3) 0.5572(3) 0.10511(17) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.1493(3) 0.5205(3) 0.0969(2) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.096234 0.499610 0.045448 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0976(3) 0.5145(3) 0.1650(2) 0.0296(7) Uani 1 1 d . . . . .
H5 H 0.009921 0.492035 0.159426 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1764(3) 0.5421(3) 0.2409(2) 0.0262(7) Uani 1 1 d . . . . .
H6 H 0.141926 0.539641 0.286763 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3069(3) 0.5733(3) 0.24844(17) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.3330(3) 0.5710(3) 0.03211(18) 0.0230(6) Uani 1 1 d . . . . .
C9 C 0.3615(3) 0.5376(3) 0.37988(17) 0.0190(6) Uani 1 1 d . . . . .
C10 C 0.3424(3) 0.4073(3) 0.35741(17) 0.0187(6) Uani 1 1 d . . . . .
H10 H 0.346199 0.362451 0.304613 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3175(3) 0.3450(3) 0.41501(17) 0.0175(6) Uani 1 1 d . . . . .
C12 C 0.3132(3) 0.4135(3) 0.49371(17) 0.0191(6) Uani 1 1 d . . . . .
H12 H 0.292933 0.371373 0.531456 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3387(3) 0.5439(3) 0.51681(17) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.3617(3) 0.6067(3) 0.45902(18) 0.0207(6) Uani 1 1 d . . . . .
H14 H 0.377079 0.694168 0.473334 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2920(3) 0.2036(3) 0.39358(17) 0.0189(6) Uani 1 1 d . . . . .
C16 C 0.3447(3) 0.6148(3) 0.60470(18) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.3372(3) 0.2449(3) 0.11734(18) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.1963(3) 0.2003(3) 0.10322(17) 0.0184(6) Uani 1 1 d . . . . .
C19 C 0.1178(3) 0.2015(3) 0.03128(18) 0.0206(6) Uani 1 1 d . . . . .
H19 H 0.153870 0.227209 -0.008722 0.025 Uiso 1 1 calc R U . . .
C20 C -0.0135(3) 0.1651(3) 0.01800(17) 0.0198(6) Uani 1 1 d . . . . .
C21 C -0.0669(3) 0.1295(3) 0.07934(18) 0.0215(6) Uani 1 1 d . . . . .
H21 H -0.154740 0.105648 0.072052 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0125(3) 0.1300(3) 0.15093(17) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.1430(3) 0.1624(3) 0.16336(18) 0.0205(6) Uani 1 1 d . . . . .
H23 H 0.194693 0.159026 0.211199 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0980(3) 0.1630(3) -0.06165(18) 0.0226(6) Uani 1 1 d . . . . .
C25 C -0.0324(3) 0.1784(3) 0.28489(17) 0.0186(6) Uani 1 1 d . . . . .
C26 C -0.0677(3) 0.1287(3) 0.34653(17) 0.0164(6) Uani 1 1 d . . . . .
C27 C -0.0634(3) 0.2104(3) 0.42356(17) 0.0185(6) Uani 1 1 d . . . . .
C28 C -0.0227(3) 0.3382(3) 0.43775(19) 0.0254(7) Uani 1 1 d . . . . .
H28 H -0.017406 0.392654 0.489424 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0101(3) 0.3851(3) 0.3755(2) 0.0273(7) Uani 1 1 d . . . . .
H29 H 0.036658 0.471161 0.385508 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0038(3) 0.3060(3) 0.29856(19) 0.0239(6) Uani 1 1 d . . . . .
H30 H 0.023684 0.338332 0.256450 0.029 Uiso 1 1 calc R U . . .
C31 C -0.1126(3) -0.0105(3) 0.32313(17) 0.0190(6) Uani 1 1 d . . . . .
C32 C -0.1044(3) 0.1617(3) 0.49074(18) 0.0221(6) Uani 1 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O10 Cd1 O19 125.90(9) . .
O10 Cd1 O1 99.77(8) . .
O19 Cd1 O1 83.36(8) . .
O10 Cd1 O4 138.92(8) . 2_665
O19 Cd1 O4 93.87(9) . 2_665
O1 Cd1 O4 94.11(8) . 2_665
O10 Cd1 O3 84.43(8) . 2_665
O19 Cd1 O3 142.35(9) . 2_665
O1 Cd1 O3 115.95(9) . 2_665
O4 Cd1 O3 54.88(8) 2_665 2_665
O10 Cd1 O20 85.07(9) . .
O19 Cd1 O20 79.62(9) . .
O1 Cd1 O20 161.75(8) . .
O4 Cd1 O20 93.58(9) 2_665 .
O3 Cd1 O20 81.90(10) 2_665 .
O10 Cd1 C8 111.68(9) . 2_665
O19 Cd1 C8 118.39(9) . 2_665
O1 Cd1 C8 108.32(8) . 2_665
O4 Cd1 C8 27.71(9) 2_665 2_665
O3 Cd1 C8 27.27(9) 2_665 2_665
O20 Cd1 C8 85.75(9) . 2_665
O9 Cd2 O11 107.54(8) 2_666 .
O9 Cd2 O6 90.44(8) 2_666 .
O11 Cd2 O6 93.94(8) . .
O9 Cd2 O23 150.23(8) 2_666 .
O11 Cd2 O23 102.17(9) . .
O6 Cd2 O23 85.62(8) . .
O9 Cd2 O21 93.08(9) 2_666 .
O11 Cd2 O21 91.79(9) . .
O6 Cd2 O21 172.05(8) . .
O23 Cd2 O21 87.79(9) . .
O9 Cd2 O22 70.57(9) 2_666 .
O11 Cd2 O22 177.42(9) . .
O6 Cd2 O22 84.37(8) . .
O23 Cd2 O22 79.68(9) . .
O21 Cd2 O22 90.08(9) . .
O25 Cd3 O7 118.83(9) . .
O25 Cd3 O16 83.34(9) . .
O7 Cd3 O16 107.98(8) . .
O25 Cd3 O17 152.20(10) . 2_556
O7 Cd3 O17 86.31(8) . 2_556
O16 Cd3 O17 100.86(10) . 2_556
O25 Cd3 O24A 84.70(15) . .
O7 Cd3 O24A 90.52(15) . .
O16 Cd3 O24A 161.18(15) . .
O17 Cd3 O24A 83.32(16) 2_556 .
O25 Cd3 O24 74.52(15) . .
O7 Cd3 O24 98.18(15) . .
O16 Cd3 O24 151.69(14) . .
O17 Cd3 O24 91.24(15) 2_556 .
O25 Cd3 O18 100.44(9) . 2_556
O7 Cd3 O18 140.62(7) . 2_556
O16 Cd3 O18 77.81(8) . 2_556
O17 Cd3 O18 54.70(8) 2_556 2_556
O24 Cd3 O18 88.92(15) . 2_556
O25 Cd3 C32 127.40(10) . 2_556
O7 Cd3 C32 113.20(9) . 2_556
O16 Cd3 C32 88.07(9) . 2_556
O17 Cd3 C32 27.24(9) 2_556 2_556
O24A Cd3 C32 87.70(16) . 2_556
O24 Cd3 C32 91.49(15) . 2_556
O18 Cd3 C32 27.53(8) 2_556 2_556
O27 Cd4 O26 99.30(12) . .
O27 Cd4 O15 129.96(9) . .
O26 Cd4 O15 97.82(10) . .
O27 Cd4 O2 137.66(9) . 1_445
O26 Cd4 O2 104.09(10) . 1_445
O15 Cd4 O2 81.14(7) . 1_445
O27 Cd4 O28 84.29(11) . .
O26 Cd4 O28 175.62(11) . .
O15 Cd4 O28 81.62(9) . .
O2 Cd4 O28 71.53(10) 1_445 .
O27 Cd4 O1 93.64(8) . 1_445
O26 Cd4 O1 86.97(8) . 1_445
O15 Cd4 O1 133.99(7) . 1_445
O2 Cd4 O1 53.58(7) 1_445 1_445
O28 Cd4 O1 90.31(9) . 1_445
C1 O1 Cd1 130.26(19) . .
C1 O1 Cd4 90.71(17) . 1_665
Cd1 O1 Cd4 129.55(9) . 1_665
C1 O2 Cd4 94.83(18) . 1_665
C8 O3 Cd1 90.55(18) . 2_665
C8 O4 Cd1 92.76(18) . 2_665
C7 O5 C9 117.3(2) . .
C15 O6 Cd2 137.3(2) . .
C15 O7 Cd3 114.37(18) . .
C16 O9 Cd2 136.9(2) . 2_666
C17 O10 Cd1 114.60(19) . .
C17 O11 Cd2 152.3(2) . .
C25 O14 C22 117.4(2) . .
C31 O15 Cd4 102.80(18) . .
C31 O16 Cd3 132.2(2) . .
C32 O17 Cd3 94.99(18) . 2_556
C32 O18 Cd3 88.21(18) . 2_556
Cd1 O19 H19A 109(3) . .
Cd1 O19 H19B 112(3) . .
H19A O19 H19B 111(4) . .
Cd1 O20 H20A 112(3) . .
Cd1 O20 H20B 101(3) . .
H20A O20 H20B 104(4) . .
Cd2 O21 H21A 110(3) . .
Cd2 O21 H21B 107(3) . .
H21A O21 H21B 114(4) . .
Cd2 O22 H22A 103(3) . .
Cd2 O22 H22B 121(3) . .
H22A O22 H22B 101(4) . .
Cd2 O23 H23A 117(3) . .
Cd2 O23 H23B 127(3) . .
H23A O23 H23B 108(4) . .
Cd3 O25 H25A 130(3) . .
Cd3 O25 H25B 111(3) . .
H25A O25 H25B 106(4) . .
Cd4 O26 H26A 127(3) . .
Cd4 O26 H26B 121(3) . .
H26A O26 H26B 102(4) . .
Cd4 O27 H27A 120(3) . .
Cd4 O27 H27B 114(3) . .
H27A O27 H27B 102(4) . .
Cd4 O28 H28A 79(4) . .
Cd4 O28 H28B 148(3) . .
H28A O28 H28B 73(4) . .
H29A O29 H29B 85(4) . .
O2 C1 O1 120.4(3) . .
O2 C1 C2 117.8(3) . .
O1 C1 C2 121.5(3) . .
C7 C2 C3 118.3(3) . .
C7 C2 C1 117.9(3) . .
C3 C2 C1 123.6(3) . .
C4 C3 C2 120.3(3) . .
C4 C3 C8 119.9(3) . .
C2 C3 C8 119.9(3) . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 119.7(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 121.4(3) . .
C6 C7 O5 121.2(3) . .
C2 C7 O5 117.2(3) . .
O3 C8 O4 121.4(3) . .
O3 C8 C3 118.8(3) . .
O4 C8 C3 119.8(3) . .
O3 C8 Cd1 62.19(16) . 2_665
O4 C8 Cd1 59.53(16) . 2_665
C3 C8 Cd1 171.8(2) . 2_665
C14 C9 C10 121.6(3) . .
C14 C9 O5 116.8(3) . .
C10 C9 O5 121.4(3) . .
C9 C10 C11 118.9(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 119.8(3) . .
C12 C11 C15 118.8(2) . .
C10 C11 C15 121.4(3) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.5(3) . .
C12 C13 C16 119.3(3) . .
C14 C13 C16 121.2(3) . .
C9 C14 C13 119.2(3) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
O6 C15 O7 122.3(3) . .
O6 C15 C11 120.5(3) . .
O7 C15 C11 117.2(3) . .
O8 C16 O9 125.5(3) . .
O8 C16 C13 118.3(3) . .
O9 C16 C13 116.1(3) . .
O11 C17 O10 122.1(3) . .
O11 C17 C18 120.9(3) . .
O10 C17 C18 116.9(3) . .
C19 C18 C23 119.7(3) . .
C19 C18 C17 120.0(3) . .
C23 C18 C17 120.2(3) . .
C18 C19 C20 121.1(3) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C21 118.9(3) . .
C19 C20 C24 120.8(3) . .
C21 C20 C24 120.3(3) . .
C22 C21 C20 119.2(3) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 122.1(3) . .
C23 C22 O14 120.1(3) . .
C21 C22 O14 117.7(3) . .
C22 C23 C18 118.9(3) . .
C22 C23 H23 120.6 . .
C18 C23 H23 120.6 . .
O12 C24 O13 125.1(3) . .
O12 C24 C20 118.2(3) . .
O13 C24 C20 116.7(3) . .
C30 C25 O14 124.0(3) . .
C30 C25 C26 121.1(3) . .
O14 C25 C26 114.8(2) . .
C27 C26 C25 119.0(3) . .
C27 C26 C31 124.6(2) . .
C25 C26 C31 116.4(2) . .
C28 C27 C26 119.6(3) . .
C28 C27 C32 119.6(3) . .
C26 C27 C32 120.8(3) . .
C29 C28 C27 120.3(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 120.8(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C25 C30 C29 119.2(3) . .
C25 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
O16 C31 O15 121.1(3) . .
O16 C31 C26 122.0(3) . .
O15 C31 C26 116.7(3) . .
O17 C32 O18 121.8(3) . .
O17 C32 C27 118.4(3) . .
O18 C32 C27 119.8(3) . .
O17 C32 Cd3 57.76(15) . 2_556
O18 C32 Cd3 64.26(16) . 2_556
C27 C32 Cd3 174.8(2) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O10 2.208(2) .
Cd1 O19 2.227(2) .
Cd1 O1 2.327(2) .
Cd1 O4 2.339(2) 2_665
Cd1 O3 2.397(2) 2_665
Cd1 O20 2.434(3) .
Cd1 C8 2.710(3) 2_665
Cd2 O9 2.209(2) 2_666
Cd2 O11 2.234(2) .
Cd2 O6 2.263(2) .
Cd2 O23 2.264(2) .
Cd2 O21 2.283(2) .
Cd2 O22 2.505(3) .
Cd3 O25 2.212(2) .
Cd3 O7 2.241(2) .
Cd3 O16 2.281(2) .
Cd3 O17 2.309(2) 2_556
Cd3 O24A 2.338(6) .
Cd3 O24 2.438(6) .
Cd3 O18 2.450(2) 2_556
Cd3 C32 2.719(3) 2_556
Cd4 O27 2.223(3) .
Cd4 O26 2.228(3) .
Cd4 O15 2.255(2) .
Cd4 O2 2.378(2) 1_445
Cd4 O28 2.448(3) .
Cd4 O1 2.465(2) 1_445
O1 C1 1.261(4) .
O2 C1 1.257(4) .
O3 C8 1.242(4) .
O4 C8 1.262(4) .
O5 C7 1.396(4) .
O5 C9 1.403(3) .
O6 C15 1.249(4) .
O7 C15 1.271(4) .
O8 C16 1.244(4) .
O9 C16 1.261(4) .
O10 C17 1.260(4) .
O11 C17 1.259(4) .
O12 C24 1.243(4) .
O13 C24 1.258(4) .
O14 C25 1.380(4) .
O14 C22 1.398(3) .
O15 C31 1.262(4) .
O16 C31 1.248(4) .
O17 C32 1.249(4) .
O18 C32 1.257(4) .
O19 H19A 0.858(10) .
O19 H19B 0.856(10) .
O20 H20A 0.858(10) .
O20 H20B 0.856(10) .
O21 H21A 0.851(10) .
O21 H21B 0.855(10) .
O22 H22A 0.853(10) .
O22 H22B 0.850(10) .
O23 H23A 0.855(10) .
O23 H23B 0.856(10) .
O25 H25A 0.856(10) .
O25 H25B 0.854(10) .
O26 H26A 0.854(10) .
O26 H26B 0.854(10) .
O27 H27A 0.859(10) .
O27 H27B 0.857(10) .
O28 H28A 0.861(10) .
O28 H28B 0.863(10) .
O29 H29A 0.864(10) .
O29 H29B 0.859(10) .
C1 C2 1.503(4) .
C2 C7 1.388(4) .
C2 C3 1.402(4) .
C3 C4 1.382(4) .
C3 C8 1.499(4) .
C4 C5 1.389(5) .
C4 H4 0.9300 .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C9 C14 1.384(4) .
C9 C10 1.386(4) .
C10 C11 1.388(4) .
C10 H10 0.9300 .
C11 C12 1.388(4) .
C11 C15 1.505(4) .
C12 C13 1.388(4) .
C12 H12 0.9300 .
C13 C14 1.390(4) .
C13 C16 1.506(4) .
C14 H14 0.9300 .
C17 C18 1.499(4) .
C18 C19 1.388(4) .
C18 C23 1.390(4) .
C19 C20 1.388(4) .
C19 H19 0.9300 .
C20 C21 1.397(4) .
C20 C24 1.513(4) .
C21 C22 1.381(4) .
C21 H21 0.9300 .
C22 C23 1.375(4) .
C23 H23 0.9300 .
C25 C30 1.377(4) .
C25 C26 1.397(4) .
C26 C27 1.396(4) .
C26 C31 1.498(4) .
C27 C28 1.386(4) .
C27 C32 1.500(4) .
C28 C29 1.381(4) .
C28 H28 0.9300 .
C29 C30 1.379(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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
Cd4 O2 C1 O1 -7.4(3) 1_665
Cd4 O2 C1 C2 166.2(2) 1_665
Cd1 O1 C1 O2 -140.6(2) .
Cd4 O1 C1 O2 7.1(3) 1_665
Cd1 O1 C1 C2 46.1(4) .
Cd4 O1 C1 C2 -166.3(2) 1_665
O2 C1 C2 C7 -82.8(3) .
O1 C1 C2 C7 90.8(3) .
O2 C1 C2 C3 92.3(4) .
O1 C1 C2 C3 -94.2(4) .
C7 C2 C3 C4 -0.4(4) .
C1 C2 C3 C4 -175.5(3) .
C7 C2 C3 C8 178.3(3) .
C1 C2 C3 C8 3.3(4) .
C2 C3 C4 C5 2.6(5) .
C8 C3 C4 C5 -176.2(3) .
C3 C4 C5 C6 -1.8(5) .
C4 C5 C6 C7 -1.1(5) .
C5 C6 C7 C2 3.3(5) .
C5 C6 C7 O5 177.8(3) .
C3 C2 C7 C6 -2.5(4) .
C1 C2 C7 C6 172.8(3) .
C3 C2 C7 O5 -177.2(2) .
C1 C2 C7 O5 -1.9(4) .
C9 O5 C7 C6 39.3(4) .
C9 O5 C7 C2 -146.0(3) .
Cd1 O3 C8 O4 6.7(3) 2_665
Cd1 O3 C8 C3 -170.8(2) 2_665
Cd1 O4 C8 O3 -6.8(3) 2_665
Cd1 O4 C8 C3 170.6(2) 2_665
C4 C3 C8 O3 170.5(3) .
C2 C3 C8 O3 -8.3(4) .
C4 C3 C8 O4 -7.0(4) .
C2 C3 C8 O4 174.2(3) .
C7 O5 C9 C14 -131.3(3) .
C7 O5 C9 C10 52.5(4) .
C14 C9 C10 C11 2.8(4) .
O5 C9 C10 C11 178.8(3) .
C9 C10 C11 C12 -0.5(4) .
C9 C10 C11 C15 178.1(3) .
C10 C11 C12 C13 -2.7(4) .
C15 C11 C12 C13 178.6(3) .
C11 C12 C13 C14 3.7(4) .
C11 C12 C13 C16 -174.5(3) .
C10 C9 C14 C13 -1.9(5) .
O5 C9 C14 C13 -178.1(3) .
C12 C13 C14 C9 -1.4(4) .
C16 C13 C14 C9 176.8(3) .
Cd2 O6 C15 O7 -130.8(3) .
Cd2 O6 C15 C11 50.8(4) .
Cd3 O7 C15 O6 -10.1(4) .
Cd3 O7 C15 C11 168.33(19) .
C12 C11 C15 O6 -167.1(3) .
C10 C11 C15 O6 14.3(4) .
C12 C11 C15 O7 14.5(4) .
C10 C11 C15 O7 -164.2(3) .
Cd2 O9 C16 O8 35.9(5) 2_666
Cd2 O9 C16 C13 -142.7(2) 2_666
C12 C13 C16 O8 -11.7(4) .
C14 C13 C16 O8 170.1(3) .
C12 C13 C16 O9 167.0(3) .
C14 C13 C16 O9 -11.2(4) .
Cd2 O11 C17 O10 -132.5(4) .
Cd2 O11 C17 C18 50.2(6) .
Cd1 O10 C17 O11 -2.6(4) .
Cd1 O10 C17 C18 174.74(19) .
O11 C17 C18 C19 -175.5(3) .
O10 C17 C18 C19 7.1(4) .
O11 C17 C18 C23 7.1(4) .
O10 C17 C18 C23 -170.3(3) .
C23 C18 C19 C20 -0.2(4) .
C17 C18 C19 C20 -177.6(3) .
C18 C19 C20 C21 1.5(5) .
C18 C19 C20 C24 -178.2(3) .
C19 C20 C21 C22 -0.8(4) .
C24 C20 C21 C22 178.9(3) .
C20 C21 C22 C23 -1.2(5) .
C20 C21 C22 O14 -178.5(3) .
C25 O14 C22 C23 65.9(4) .
C25 O14 C22 C21 -116.8(3) .
C21 C22 C23 C18 2.5(5) .
O14 C22 C23 C18 179.7(3) .
C19 C18 C23 C22 -1.8(4) .
C17 C18 C23 C22 175.7(3) .
C19 C20 C24 O12 5.3(4) .
C21 C20 C24 O12 -174.4(3) .
C19 C20 C24 O13 -175.7(3) .
C21 C20 C24 O13 4.7(4) .
C22 O14 C25 C30 15.4(4) .
C22 O14 C25 C26 -168.0(3) .
C30 C25 C26 C27 -1.3(4) .
O14 C25 C26 C27 -178.0(3) .
C30 C25 C26 C31 176.5(3) .
O14 C25 C26 C31 -0.2(4) .
C25 C26 C27 C28 -0.9(4) .
C31 C26 C27 C28 -178.5(3) .
C25 C26 C27 C32 178.0(3) .
C31 C26 C27 C32 0.4(4) .
C26 C27 C28 C29 1.8(5) .
C32 C27 C28 C29 -177.1(3) .
C27 C28 C29 C30 -0.5(5) .
O14 C25 C30 C29 179.0(3) .
C26 C25 C30 C29 2.6(5) .
C28 C29 C30 C25 -1.8(5) .
Cd3 O16 C31 O15 174.8(2) .
Cd3 O16 C31 C26 -0.5(4) .
Cd4 O15 C31 O16 3.0(3) .
Cd4 O15 C31 C26 178.47(19) .
C27 C26 C31 O16 -86.3(4) .
C25 C26 C31 O16 96.1(3) .
C27 C26 C31 O15 98.2(3) .
C25 C26 C31 O15 -79.4(3) .
Cd3 O17 C32 O18 -5.7(3) 2_556
Cd3 O17 C32 C27 176.0(2) 2_556
Cd3 O18 C32 O17 5.4(3) 2_556
Cd3 O18 C32 C27 -176.3(3) 2_556
C28 C27 C32 O17 167.7(3) .
C26 C27 C32 O17 -11.2(5) .
C28 C27 C32 O18 -10.7(5) .
C26 C27 C32 O18 170.4(3) .
