# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Wei-Yin Sun' 'Jian Fan' 'Taka-aki Okamura' 'Wen-Xia Tang' 'Norikazu Ueyama' 'Hui-Fang Zhu' _publ_contact_author_name 'Prof Wei-Yin Sun' _publ_contact_author_address ; Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry Nanjing University Nanjing 210093 CHINA ; _publ_contact_author_email SWEIYIN@YAHOO.COM _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Three-Dimensional Photoluminescent Pillared Metal-Organic Framework with 4.8-2 Topological Channels from Assembly of Cadmium(II) Acetate and Trimellitic Salt ; data_shelxl _database_code_CSD 217237 _audit_creation_method SHELXL-97 _audit_creation_date ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _chemical_name_systematic ; [Cd3(BTC)3)2(H2O)6]-3(H2O) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H24 Cd3 O21 ' _chemical_formula_sum 'C18 H24 Cd3 O21' _chemical_formula_weight 913.57 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' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6819(10) _cell_length_b 8.8715(11) _cell_length_c 10.3205(11) _cell_angle_alpha 105.852(6) _cell_angle_beta 93.055(7) _cell_angle_gamma 105.705(3) _cell_volume 645.16(13) _cell_formula_units_Z 1 _cell_measurement_temperature 200 _cell_measurement_reflns_used 2874 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.020 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 444 _exptl_absorpt_coefficient_mu 2.549 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.636 _exptl_absorpt_correction_T_max 0.950 _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4734 _diffrn_reflns_av_R_equivalents 0.0212 _diffrn_reflns_av_sigmaI/netI 0.0224 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 27.48 _reflns_number_total 2919 _reflns_number_gt 2792 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.6666P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2919 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0630 _refine_ls_wR_factor_gt 0.0622 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.126 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.15908(2) 0.38402(2) 0.332077(16) 0.01650(7) Uani 1 1 d . . . Cd2 Cd 0.5000 0.0000 0.5000 0.02331(8) Uani 1 2 d S . . O1 O 0.3328(2) 0.2059(2) 0.32944(18) 0.0203(3) Uani 1 1 d . . . O2 O 0.5832(2) 0.1274(2) 0.34053(19) 0.0232(4) Uani 1 1 d . . . O3 O 0.2926(2) 0.4962(2) -0.45356(18) 0.0234(4) Uani 1 1 d . . . O4 O 0.0231(2) 0.4400(2) -0.37698(18) 0.0202(3) Uani 1 1 d . . . O5 O 0.1307(2) 0.3762(2) 0.09533(18) 0.0224(4) Uani 1 1 d . . . O6 O 0.3462(3) 0.5695(2) 0.24416(18) 0.0247(4) Uani 1 1 d . . . O7 O -0.0651(3) 0.1499(2) 0.2993(2) 0.0343(5) Uani 1 1 d . . . H4 H -0.0713 0.0880 0.2203 0.074 Uiso 1 1 calc R . . H5 H -0.1585 0.1471 0.3059 0.059 Uiso 1 1 d R . . O8 O 0.2114(4) -0.1342(3) 0.3748(3) 0.0521(7) Uani 1 1 d . . . H6 H 0.1722 -0.2274 0.3856 0.033 Uiso 1 1 calc R . . H7 H 0.1367 -0.1212 0.3647 0.033 Uiso 1 1 d R . . O9 O 0.3687(3) 0.1955(2) 0.60269(19) 0.0270(4) Uani 1 1 d . . . H8 H 0.4439 0.2681 0.6662 0.033 Uiso 1 1 calc R . . H9 H 0.3049 0.2054 0.5135 0.033 Uiso 1 1 d R . . O10 O -0.0358(5) 0.0928(4) -0.1147(4) 0.0785(11) Uani 1 1 d . . . O11 O 0.016(2) 0.0573(17) 0.5249(16) 0.059(5) Uani 0.206(10) 1 d P . . C1 C 0.4442(3) 0.7223(3) -0.1876(2) 0.0158(4) Uani 1 1 d . . . C2 C 0.2906(3) 0.5856(3) -0.2173(2) 0.0147(4) Uani 1 1 d . . . C3 C 0.2299(3) 0.5179(3) -0.1150(2) 0.0165(4) Uani 1 1 d . . . H1 H 0.1252 0.4247 -0.1355 0.033 Uiso 1 1 calc R . . C4 C 0.3217(3) 0.5860(3) 0.0170(2) 0.0174(4) Uani 1 1 d . . . C5 C 0.4709(3) 0.7270(3) 0.0479(2) 0.0205(5) Uani 1 1 d . . . H2 H 0.5305 0.7769 0.1388 0.033 Uiso 1 1 calc R . . C6 C 0.5326(3) 0.7946(3) -0.0540(3) 0.0208(5) Uani 1 1 d . . . H3 H 0.6349 0.8901 -0.0328 0.033 Uiso 1 1 calc R . . C11 C 0.4846(3) 0.2000(3) 0.2951(2) 0.0169(4) Uani 1 1 d . . . C21 C 0.1941(3) 0.5021(3) -0.3598(2) 0.0162(4) Uani 1 1 d . . . C41 C 0.2622(3) 0.5053(3) 0.1237(2) 0.0181(4) Uani 1 1 d . . . H10 H -0.1207 0.1122 -0.1232 0.035 Uiso 1 1 d . . . H11 H 0.0431 0.1933 -0.0518 0.104 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.01737(10) 0.01943(11) 0.01354(10) 0.00749(7) 0.00245(6) 0.00417(7) Cd2 0.03126(15) 0.02105(14) 0.02222(14) 0.01304(11) 0.00932(11) 0.00753(11) O1 0.0165(8) 0.0261(9) 0.0238(9) 0.0149(7) 0.0067(6) 0.0071(7) O2 0.0205(8) 0.0323(10) 0.0279(10) 0.0208(8) 0.0103(7) 0.0123(7) O3 0.0221(8) 0.0361(10) 0.0132(8) 0.0074(7) 0.0031(6) 0.0102(7) O4 0.0178(8) 0.0208(8) 0.0199(8) 0.0056(7) 0.0000(6) 0.0032(7) O5 0.0258(9) 0.0238(9) 0.0163(8) 0.0090(7) 0.0034(7) 0.0022(7) O6 0.0291(9) 0.0286(10) 0.0137(8) 0.0094(7) 0.0018(7) 0.0013(8) O7 0.0184(9) 0.0261(10) 0.0524(14) 0.0058(9) 0.0101(9) 0.0019(7) O8 0.0544(15) 0.0257(11) 0.0639(17) 0.0196(11) -0.0275(13) -0.0076(10) O9 0.0346(10) 0.0265(10) 0.0203(9) 0.0066(7) -0.0013(7) 0.0110(8) O10 0.085(2) 0.0463(17) 0.066(2) -0.0194(15) 0.0225(18) -0.0083(16) O11 0.048(8) 0.064(10) 0.061(11) 0.014(8) 0.022(7) 0.011(8) C1 0.0165(10) 0.0185(11) 0.0157(10) 0.0084(9) 0.0047(8) 0.0067(8) C2 0.0152(10) 0.0184(10) 0.0129(10) 0.0066(8) 0.0026(8) 0.0071(8) C3 0.0176(10) 0.0170(10) 0.0152(10) 0.0059(8) 0.0039(8) 0.0042(8) C4 0.0218(11) 0.0198(11) 0.0133(10) 0.0073(9) 0.0052(8) 0.0074(9) C5 0.0238(12) 0.0233(12) 0.0131(10) 0.0061(9) -0.0005(9) 0.0048(9) C6 0.0206(11) 0.0211(12) 0.0182(11) 0.0073(9) 0.0010(9) 0.0012(9) C11 0.0181(10) 0.0180(11) 0.0157(10) 0.0078(9) 0.0029(8) 0.0039(8) C21 0.0221(11) 0.0157(10) 0.0130(10) 0.0053(8) 0.0020(8) 0.0082(9) C41 0.0217(11) 0.0213(11) 0.0149(11) 0.0078(9) 0.0064(9) 0.0090(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O3 2.2224(18) 1_556 ? Cd1 O7 2.2388(19) . ? Cd1 O6 2.2957(18) . ? Cd1 O1 2.3242(17) . ? Cd1 O4 2.3384(18) 2_565 ? Cd1 O5 2.4217(17) . ? Cd1 C41 2.719(2) . ? Cd2 O2 2.2655(17) . ? Cd2 O2 2.2656(17) 2_656 ? Cd2 O9 2.2817(19) 2_656 ? Cd2 O9 2.2818(19) . ? Cd2 O8 2.330(2) . ? Cd2 O8 2.330(2) 2_656 ? O1 C11 1.247(3) . ? O2 C11 1.264(3) . ? O3 C21 1.258(3) . ? O3 Cd1 2.2224(18) 1_554 ? O4 C21 1.261(3) . ? O4 Cd1 2.3384(18) 2_565 ? O5 C41 1.256(3) . ? O6 C41 1.270(3) . ? O7 H4 0.8400 . ? O7 H5 0.7185 . ? O8 H6 0.8400 . ? O8 H7 0.6247 . ? O9 H8 0.8400 . ? O9 H9 1.0549 . ? O10 H10 0.725(4) . ? O10 H11 0.966(3) . ? O11 O11 0.96(3) 2_556 ? C1 C2 1.393(3) . ? C1 C6 1.398(3) . ? C1 C11 1.511(3) 2_665 ? C2 C3 1.392(3) . ? C2 C21 1.501(3) . ? C3 C4 1.391(3) . ? C3 H1 0.9500 . ? C4 C5 1.395(3) . ? C4 C41 1.498(3) . ? C5 C6 1.391(3) . ? C5 H2 0.9500 . ? C6 H3 0.9500 . ? C11 C1 1.511(3) 2_665 ? 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 _geom_angle_publ_flag O3 Cd1 O7 113.37(8) 1_556 . ? O3 Cd1 O6 96.83(7) 1_556 . ? O7 Cd1 O6 149.54(8) . . ? O3 Cd1 O1 83.10(7) 1_556 . ? O7 Cd1 O1 80.41(7) . . ? O6 Cd1 O1 100.25(7) . . ? O3 Cd1 O4 88.25(7) 1_556 2_565 ? O7 Cd1 O4 96.85(7) . 2_565 ? O6 Cd1 O4 87.56(7) . 2_565 ? O1 Cd1 O4 168.95(6) . 2_565 ? O3 Cd1 O5 152.06(7) 1_556 . ? O7 Cd1 O5 94.54(8) . . ? O6 Cd1 O5 55.23(6) . . ? O1 Cd1 O5 100.90(6) . . ? O4 Cd1 O5 89.96(6) 2_565 . ? O3 Cd1 C41 124.55(7) 1_556 . ? O7 Cd1 C41 122.02(8) . . ? O6 Cd1 C41 27.75(7) . . ? O1 Cd1 C41 102.80(7) . . ? O4 Cd1 C41 87.76(7) 2_565 . ? O5 Cd1 C41 27.50(7) . . ? O2 Cd2 O2 180.00(8) . 2_656 ? O2 Cd2 O9 89.00(7) . 2_656 ? O2 Cd2 O9 91.00(7) 2_656 2_656 ? O2 Cd2 O9 91.00(7) . . ? O2 Cd2 O9 89.00(7) 2_656 . ? O9 Cd2 O9 180.00(8) 2_656 . ? O2 Cd2 O8 90.41(8) . . ? O2 Cd2 O8 89.59(8) 2_656 . ? O9 Cd2 O8 95.71(9) 2_656 . ? O9 Cd2 O8 84.29(9) . . ? O2 Cd2 O8 89.59(8) . 2_656 ? O2 Cd2 O8 90.41(8) 2_656 2_656 ? O9 Cd2 O8 84.29(9) 2_656 2_656 ? O9 Cd2 O8 95.71(9) . 2_656 ? O8 Cd2 O8 180.00(8) . 2_656 ? C11 O1 Cd1 134.73(15) . . ? C11 O2 Cd2 122.05(15) . . ? C21 O3 Cd1 118.82(15) . 1_554 ? C21 O4 Cd1 118.51(15) . 2_565 ? C41 O5 Cd1 89.53(14) . . ? C41 O6 Cd1 94.99(15) . . ? Cd1 O7 H4 109.5 . . ? Cd1 O7 H5 123.1 . . ? H4 O7 H5 103.5 . . ? Cd2 O8 H6 109.5 . . ? Cd2 O8 H7 139.7 . . ? H6 O8 H7 98.6 . . ? Cd2 O9 H8 109.5 . . ? Cd2 O9 H9 97.5 . . ? H8 O9 H9 129.7 . . ? H10 O10 H11 102.7(3) . . ? C2 C1 C6 119.7(2) . . ? C2 C1 C11 121.9(2) . 2_665 ? C6 C1 C11 118.3(2) . 2_665 ? C3 C2 C1 119.9(2) . . ? C3 C2 C21 118.5(2) . . ? C1 C2 C21 121.4(2) . . ? C4 C3 C2 120.4(2) . . ? C4 C3 H1 119.8 . . ? C2 C3 H1 119.8 . . ? C3 C4 C5 119.6(2) . . ? C3 C4 C41 119.7(2) . . ? C5 C4 C41 120.6(2) . . ? C6 C5 C4 120.2(2) . . ? C6 C5 H2 119.9 . . ? C4 C5 H2 119.9 . . ? C5 C6 C1 120.1(2) . . ? C5 C6 H3 120.0 . . ? C1 C6 H3 120.0 . . ? O1 C11 O2 124.5(2) . . ? O1 C11 C1 119.1(2) . 2_665 ? O2 C11 C1 116.3(2) . 2_665 ? O3 C21 O4 124.9(2) . . ? O3 C21 C2 116.6(2) . . ? O4 C21 C2 118.4(2) . . ? O5 C41 O6 120.1(2) . . ? O5 C41 C4 120.7(2) . . ? O6 C41 C4 119.1(2) . . ? O5 C41 Cd1 62.96(12) . . ? O6 C41 Cd1 57.27(12) . . ? C4 C41 Cd1 175.25(17) . . ? 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 _geom_torsion_publ_flag O3 Cd1 O1 C11 -94.8(2) 1_556 . . . ? O7 Cd1 O1 C11 150.0(2) . . . . ? O6 Cd1 O1 C11 0.9(2) . . . . ? O4 Cd1 O1 C11 -133.5(3) 2_565 . . . ? O5 Cd1 O1 C11 57.2(2) . . . . ? C41 Cd1 O1 C11 29.1(2) . . . . ? O2 Cd2 O2 C11 67(16) 2_656 . . . ? O9 Cd2 O2 C11 144.7(2) 2_656 . . . ? O9 Cd2 O2 C11 -35.3(2) . . . . ? O8 Cd2 O2 C11 49.0(2) . . . . ? O8 Cd2 O2 C11 -131.0(2) 2_656 . . . ? O3 Cd1 O5 C41 -1.0(2) 1_556 . . . ? O7 Cd1 O5 C41 -177.90(14) . . . . ? O6 Cd1 O5 C41 -1.83(14) . . . . ? O1 Cd1 O5 C41 -96.82(14) . . . . ? O4 Cd1 O5 C41 85.23(14) 2_565 . . . ? O3 Cd1 O6 C41 -177.77(15) 1_556 . . . ? O7 Cd1 O6 C41 9.6(2) . . . . ? O1 Cd1 O6 C41 98.04(15) . . . . ? O4 Cd1 O6 C41 -89.83(15) 2_565 . . . ? O5 Cd1 O6 C41 1.82(13) . . . . ? C6 C1 C2 C3 -2.4(3) . . . . ? C11 C1 C2 C3 180.0(2) 2_665 . . . ? C6 C1 C2 C21 -178.7(2) . . . . ? C11 C1 C2 C21 3.7(3) 2_665 . . . ? C1 C2 C3 C4 0.0(3) . . . . ? C21 C2 C3 C4 176.4(2) . . . . ? C2 C3 C4 C5 2.7(3) . . . . ? C2 C3 C4 C41 -176.0(2) . . . . ? C3 C4 C5 C6 -2.9(4) . . . . ? C41 C4 C5 C6 175.7(2) . . . . ? C4 C5 C6 C1 0.5(4) . . . . ? C2 C1 C6 C5 2.1(4) . . . . ? C11 C1 C6 C5 179.9(2) 2_665 . . . ? Cd1 O1 C11 O2 155.49(18) . . . . ? Cd1 O1 C11 C1 -27.3(3) . . . 2_665 ? Cd2 O2 C11 O1 -1.9(3) . . . . ? Cd2 O2 C11 C1 -179.17(15) . . . 2_665 ? Cd1 O3 C21 O4 4.4(3) 1_554 . . . ? Cd1 O3 C21 C2 -177.44(15) 1_554 . . . ? Cd1 O4 C21 O3 -112.0(2) 2_565 . . . ? Cd1 O4 C21 C2 69.8(2) 2_565 . . . ? C3 C2 C21 O3 -140.5(2) . . . . ? C1 C2 C21 O3 35.8(3) . . . . ? C3 C2 C21 O4 37.8(3) . . . . ? C1 C2 C21 O4 -145.9(2) . . . . ? Cd1 O5 C41 O6 3.1(2) . . . . ? Cd1 O5 C41 C4 -176.6(2) . . . . ? Cd1 O6 C41 O5 -3.3(2) . . . . ? Cd1 O6 C41 C4 176.41(19) . . . . ? C3 C4 C41 O5 0.3(4) . . . . ? C5 C4 C41 O5 -178.3(2) . . . . ? C3 C4 C41 O6 -179.4(2) . . . . ? C5 C4 C41 O6 2.0(4) . . . . ? C3 C4 C41 Cd1 -140(2) . . . . ? C5 C4 C41 Cd1 42(2) . . . . ? O3 Cd1 C41 O5 179.45(13) 1_556 . . . ? O7 Cd1 C41 O5 2.47(17) . . . . ? O6 Cd1 C41 O5 176.8(2) . . . . ? O1 Cd1 C41 O5 89.06(14) . . . . ? O4 Cd1 C41 O5 -94.22(14) 2_565 . . . ? O3 Cd1 C41 O6 2.69(18) 1_556 . . . ? O7 Cd1 C41 O6 -174.30(14) . . . . ? O1 Cd1 C41 O6 -87.71(15) . . . . ? O4 Cd1 C41 O6 89.01(15) 2_565 . . . ? O5 Cd1 C41 O6 -176.8(2) . . . . ? O3 Cd1 C41 C4 -39(2) 1_556 . . . ? O7 Cd1 C41 C4 144(2) . . . . ? O6 Cd1 C41 C4 -41(2) . . . . ? O1 Cd1 C41 C4 -129(2) . . . . ? O4 Cd1 C41 C4 48(2) 2_565 . . . ? O5 Cd1 C41 C4 142(2) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.660 _refine_diff_density_min -1.407 _refine_diff_density_rms 0.169