#------------------------------------------------------------------------------ #$Date: 2020-04-25 01:43:53 +0300 (Sat, 25 Apr 2020) $ #$Revision: 251165 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240397.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_7240397 loop_ _publ_author_name 'Yu, Yu'e' 'Wang, Yuhao' 'Xu, Hai-Jun' 'Lu, Jing' 'Wang, Huaiwei' 'Li, Dacheng' 'Dou, Jianmin' 'Li, Yun-Wu' 'Wang, Suna' _publ_section_title ; Dual-responsive luminescent sensors based on two Cd-MOFs: rare enhancement toward acac and quenching toward Cr2O72- ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00405G _journal_year 2020 _chemical_formula_sum 'C31 H34 Cd N4 O9' _chemical_formula_weight 719.02 _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-2014/7 _audit_update_record ; 2020-03-10 deposited with the CCDC. 2020-04-24 downloaded from the CCDC. ; _cell_angle_alpha 101.026(2) _cell_angle_beta 95.9220(10) _cell_angle_gamma 96.6150(10) _cell_formula_units_Z 2 _cell_length_a 10.3690(9) _cell_length_b 10.4966(9) _cell_length_c 15.0556(13) _cell_measurement_reflns_used 3039 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.077 _cell_measurement_theta_min 2.7795 _cell_volume 1584.5(2) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _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 0.0384 _diffrn_reflns_av_unetI/netI 0.0655 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8014 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.016 _diffrn_reflns_theta_max 25.016 _diffrn_reflns_theta_min 2.619 _exptl_absorpt_coefficient_mu 0.748 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.507 _exptl_crystal_description crystal _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.448 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.134 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 409 _refine_ls_number_reflns 5496 _refine_ls_number_restraints 960 _refine_ls_restrained_S_all 0.922 _refine_ls_R_factor_all 0.0669 _refine_ls_R_factor_gt 0.0523 _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/[\s^2^(Fo^2^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1365 _refine_ls_wR_factor_ref 0.1452 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4328 _reflns_number_total 5496 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00405g2.cif _cod_data_source_block 181016c _cod_database_code 7240397 _shelx_shelxl_version_number 2014/7 _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 0.916 _shelx_estimated_absorpt_t_max 0.922 _shelx_res_file ; 181016c.res created by SHELXL-2014/7 TITL 181016c in P-1 CELL 0.71073 10.3690 10.4966 15.0556 101.026 95.922 96.615 ZERR 2.00 0.0009 0.0009 0.0013 0.002 0.001 0.001 LATT 1 SFAC C H N O Cd UNIT 62 68 8 18 2 OMIT -1.00 50.04 L.S. 8 ACTA BOND FMAP 2 PLAN 20 SIZE 0.11 0.12 0.11 SIMU 0.02 0.04 3.8 BIND C31 O8 FREE Cd1 C1 FREE C31 C30 TEMP 25 WGHT 0.091600 FVAR 0.18384 CD1 5 0.567037 0.618403 0.686022 11.00000 0.02274 0.03571 = 0.03892 -0.00410 0.00650 0.00412 N1 3 -0.029268 0.183226 0.445046 11.00000 0.03087 0.05131 = 0.05213 -0.02084 0.00177 0.00951 AFIX 43 H1 2 0.034115 0.142375 0.427959 11.00000 -1.20000 AFIX 0 N2 3 0.563809 0.507610 0.814426 11.00000 0.03009 0.03791 = 0.04366 0.00443 0.00998 0.00257 N3 3 0.611425 -0.173666 0.783531 11.00000 0.03107 0.03313 = 0.03796 -0.00030 0.00316 0.00332 N4 3 0.299718 0.883367 0.334674 11.00000 0.07655 0.05414 = 0.05761 0.01269 0.02448 0.02438 O1 4 0.395758 0.454867 0.605647 11.00000 0.02348 0.05027 = 0.04472 -0.00415 0.00924 0.00792 O2 4 0.336686 0.627050 0.693506 11.00000 0.02590 0.04324 = 0.05576 -0.00680 0.00546 0.00077 O3 4 -0.144672 0.630426 0.733843 11.00000 0.04871 0.04736 = 0.05226 -0.00679 0.01655 0.01977 O4 4 -0.287240 0.502438 0.623001 11.00000 0.02668 0.06185 = 0.05053 0.00019 0.00740 0.01277 O5 4 -0.063641 -0.371614 0.094633 11.00000 0.11450 0.04728 = 0.07210 -0.00650 0.00984 0.02463 O6 4 -0.051488 -0.212045 0.015869 11.00000 0.07674 0.05878 = 0.05014 -0.01260 0.01030 0.01826 AFIX 147 H6 2 -0.035159 -0.270789 -0.023985 11.00000 -1.50000 AFIX 0 O7 4 0.556865 0.716995 0.556152 11.00000 0.06210 0.05234 = 0.04630 0.00301 0.01156 0.00996 AFIX 3 H7C 2 0.631497 0.758636 0.554172 11.00000 -1.50000 H7D 2 0.535515 0.657766 0.508083 11.00000 -1.50000 AFIX 0 O8 4 0.242610 1.068831 0.417191 11.00000 0.09881 0.05462 = 0.10352 -0.02360 0.04080 0.00068 O9 4 0.021229 0.629008 0.883736 11.00000 0.06116 0.06608 = 0.04763 -0.00909 0.00449 0.01438 AFIX 3 H9C 2 -0.030191 0.628928 0.835947 11.00000 -1.20000 H9B 2 0.016279 0.552268 0.894766 11.00000 -1.20000 AFIX 0 C1 1 0.307799 0.517604 0.637661 11.00000 0.02272 0.03699 = 0.03450 0.00593 0.00454 0.00259 C2 1 0.165335 0.460751 0.611760 11.00000 0.02313 0.03316 = 0.02758 0.00641 0.00409 0.00595 C3 1 0.066920 0.522500 0.652690 11.00000 0.03070 0.02874 = 0.03015 -0.00020 0.00601 0.00346 AFIX 43 H3 2 0.088948 0.597362 0.698547 11.00000 -1.20000 AFIX 0 C4 1 -0.063123 0.471241 0.624354 11.00000 0.02585 0.03261 = 0.02950 0.00632 0.00755 0.00726 C5 1 -0.098551 0.358042 0.554852 11.00000 0.02033 0.03338 = 0.03795 0.00167 0.00473 0.00439 AFIX 43 H5 2 -0.186369 0.325603 0.535748 11.00000 -1.20000 AFIX 0 C6 1 -0.000918 0.294621 0.514684 11.00000 0.02440 0.03443 = 0.03262 -0.00018 0.00418 0.00492 C7 1 0.131246 0.347240 0.543455 11.00000 0.02382 0.03751 = 0.03065 0.00035 0.00785 0.01017 AFIX 43 H7 2 0.196672 0.306139 0.516791 11.00000 -1.20000 AFIX 0 C8 1 -0.171445 0.540364 0.663196 11.00000 0.03385 0.03430 = 0.03905 0.00613 0.01287 0.01048 C9 1 -0.161006 0.132918 0.399973 11.00000 0.03391 0.04917 = 0.03860 0.00136 0.00191 0.00359 AFIX 23 H9A 2 -0.203248 0.203088 0.381354 11.00000 -1.20000 H9D 2 -0.212752 0.095563 0.441229 11.00000 -1.20000 AFIX 0 C10 1 -0.150134 0.028234 0.316896 11.00000 0.03000 0.04132 = 0.03599 -0.00034 0.00093 -0.00211 C11 1 -0.127521 0.065402 0.234356 11.00000 0.04953 0.03546 = 0.04421 0.00410 0.00727 0.00802 AFIX 43 H11 2 -0.127722 0.152296 0.229271 11.00000 -1.20000 AFIX 0 C12 1 -0.104732 -0.027533 0.159867 11.00000 0.05215 0.04571 = 0.03737 0.00533 0.00414 0.00967 AFIX 43 H12 2 -0.089791 -0.001886 0.105590 11.00000 -1.20000 AFIX 0 C13 1 -0.104182 -0.158180 0.166141 11.00000 0.03675 0.03955 = 0.03701 -0.00385 -0.00240 0.00235 C14 1 -0.130278 -0.196025 0.247393 11.00000 0.05144 0.03385 = 0.04942 0.00427 0.00226 0.00359 AFIX 43 H14 2 -0.132350 -0.283305 0.252030 11.00000 -1.20000 AFIX 0 C15 1 -0.153032 -0.103632 0.320937 11.00000 0.05618 0.04807 = 0.03941 0.00882 0.00490 0.00023 AFIX 43 H15 2 -0.170709 -0.130257 0.374423 11.00000 -1.20000 AFIX 0 C16 1 -0.071217 -0.258699 0.089615 11.00000 0.04523 0.04888 = 0.03981 -0.00754 -0.00865 0.00369 C17 1 0.461820 0.417406 0.819175 11.00000 0.03018 0.05055 = 0.06007 0.01328 0.00139 0.00217 AFIX 43 H17 2 0.387567 0.407241 0.776799 11.00000 -1.20000 AFIX 0 C18 1 0.461938 0.339227 0.883809 11.00000 0.03119 0.04269 = 0.05998 0.01047 0.00977 0.00209 AFIX 43 H18 2 0.388806 0.279131 0.884167 11.00000 -1.20000 AFIX 0 C19 1 0.571209 0.350657 0.947978 11.00000 0.03784 0.03234 = 0.04079 -0.00406 0.00966 0.00779 C20 1 0.674918 0.444603 0.943375 11.00000 0.03887 0.04532 = 0.04712 -0.00008 -0.00333 -0.00023 AFIX 43 H20 2 0.750345 0.456676 0.984921 11.00000 -1.20000 AFIX 0 C21 1 0.667423 0.519943 0.878164 11.00000 0.03671 0.04146 = 0.04503 0.00169 0.00856 -0.00441 AFIX 43 H21 2 0.738214 0.583039 0.878251 11.00000 -1.20000 AFIX 0 C22 1 0.577338 0.265092 1.017917 11.00000 0.04594 0.03591 = 0.04185 -0.00145 0.01024 0.01020 AFIX 23 H22A 2 0.492039 0.214267 1.014490 11.00000 -1.20000 H22B 2 0.597434 0.320581 1.078358 11.00000 -1.20000 AFIX 0 C23 1 0.680873 0.170484 1.004519 11.00000 0.04552 0.03594 = 0.04025 -0.00205 0.00176 0.00798 AFIX 23 H23A 2 0.762584 0.221457 0.998664 11.00000 -1.20000 H23B 2 0.694935 0.136568 1.059797 11.00000 -1.20000 AFIX 0 C24 1 0.652676 0.054218 0.924206 11.00000 0.03951 0.02941 = 0.03282 0.00480 0.00401 0.00554 C25 1 0.530932 0.008266 0.873695 11.00000 0.03534 0.03632 = 0.04876 -0.00131 0.00342 0.01252 AFIX 43 H25 2 0.460387 0.053329 0.885525 11.00000 -1.20000 AFIX 0 C26 1 0.513381 -0.104529 0.805549 11.00000 0.03513 0.03904 = 0.04853 -0.00316 -0.00083 0.00705 AFIX 43 H26 2 0.430196 -0.133586 0.773713 11.00000 -1.20000 AFIX 0 C27 1 0.729854 -0.126695 0.829809 11.00000 0.03706 0.03939 = 0.05485 -0.00581 0.00726 0.01172 AFIX 43 H27 2 0.799900 -0.170689 0.814516 11.00000 -1.20000 AFIX 0 C28 1 0.753886 -0.015937 0.899369 11.00000 0.03096 0.03689 = 0.05313 -0.00704 -0.00361 0.00407 AFIX 43 H28 2 0.838215 0.011636 0.929622 11.00000 -1.20000 AFIX 0 C29 1 0.255534 0.766604 0.262635 11.00000 0.12169 0.05582 = 0.09206 -0.00493 0.04693 0.00985 AFIX 137 H29A 2 0.161979 0.756395 0.248851 11.00000 -1.50000 H29B 2 0.280799 0.690737 0.282993 11.00000 -1.50000 H29C 2 0.294884 0.776198 0.208875 11.00000 -1.50000 AFIX 0 C30 1 0.432060 0.899719 0.377851 11.00000 0.11110 0.14725 = 0.11436 0.00497 -0.00643 0.05017 AFIX 137 H30A 2 0.458182 0.989661 0.407879 11.00000 -1.50000 H30B 2 0.488638 0.875596 0.332674 11.00000 -1.50000 H30C 2 0.438005 0.844854 0.421921 11.00000 -1.50000 AFIX 0 C31 1 0.220319 0.969297 0.358609 11.00000 0.07383 0.05358 = 0.08830 0.00304 0.02522 0.01263 AFIX 43 H31 2 0.136468 0.951544 0.326588 11.00000 -1.20000 AFIX 0 HKLF 4 REM 181016c in P-1 REM R1 = 0.0523 for 4328 Fo > 4sig(Fo) and 0.0669 for all 5496 data REM 409 parameters refined using 960 restraints END WGHT 0.0916 0.0000 REM Highest difference peak 1.448, deepest hole -0.887, 1-sigma level 0.134 Q1 1 0.5739 0.5373 0.7187 11.00000 0.05 1.45 Q2 1 0.5537 0.6909 0.6423 11.00000 0.05 1.31 Q3 1 0.6365 0.6269 0.7563 11.00000 0.05 0.93 Q4 1 0.5022 0.6178 0.6219 11.00000 0.05 0.89 Q5 1 0.5028 0.4784 0.6776 11.00000 0.05 0.86 Q6 1 0.6331 -0.2550 0.7092 11.00000 0.05 0.86 Q7 1 0.2976 0.1343 0.9419 11.00000 0.05 0.83 Q8 1 0.5501 0.6917 0.7446 11.00000 0.05 0.76 Q9 1 0.4722 0.6135 0.7029 11.00000 0.05 0.75 Q10 1 0.3987 0.3432 0.6443 11.00000 0.05 0.64 Q11 1 -0.3006 0.4409 0.5803 11.00000 0.05 0.55 Q12 1 0.6629 0.6210 0.6770 11.00000 0.05 0.55 Q13 1 0.7173 -0.2355 0.7627 11.00000 0.05 0.52 Q14 1 0.5814 0.5442 0.6241 11.00000 0.05 0.50 Q15 1 0.5328 0.5753 0.7764 11.00000 0.05 0.47 Q16 1 0.4106 0.8036 0.3918 11.00000 0.05 0.46 Q17 1 0.4613 0.6442 0.5506 11.00000 0.05 0.42 Q18 1 0.0106 -0.3350 0.1017 11.00000 0.05 0.42 Q19 1 -0.0957 -0.3776 0.0839 11.00000 0.05 0.41 Q20 1 -0.3143 -0.1919 0.3770 11.00000 0.05 0.41 ; _shelx_res_checksum 58098 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 0.56704(3) 0.61840(3) 0.68602(2) 0.03385(16) Uani 1 1 d . U . . . N1 N -0.0293(4) 0.1832(4) 0.4450(3) 0.0490(12) Uani 1 1 d . U . . . H1 H 0.0341 0.1424 0.4280 0.059 Uiso 1 1 calc R U . . . N2 N 0.5638(4) 0.5076(4) 0.8144(3) 0.0376(9) Uani 1 1 d . U . . . N3 N 0.6114(4) -0.1737(4) 0.7835(3) 0.0353(9) Uani 1 1 d . U . . . N4 N 0.2997(6) 0.8834(5) 0.3347(3) 0.0602(14) Uani 1 1 d . U . . . O1 O 0.3958(3) 0.4549(3) 0.6056(2) 0.0408(8) Uani 1 1 d . U . . . O2 O 0.3367(3) 0.6270(3) 0.6935(2) 0.0442(9) Uani 1 1 d . U . . . O3 O -0.1447(4) 0.6304(4) 0.7338(3) 0.0500(10) Uani 1 1 d . U . . . O4 O -0.2872(3) 0.5024(4) 0.6230(2) 0.0472(9) Uani 1 1 d . U . . . O5 O -0.0636(5) -0.3716(4) 0.0946(3) 0.0796(15) Uani 1 1 d . U . . . O6 O -0.0515(5) -0.2120(4) 0.0159(3) 0.0642(12) Uani 1 1 d . U . . . H6 H -0.0352 -0.2708 -0.0240 0.096 Uiso 1 1 calc R U . . . O7 O 0.5569(4) 0.7170(4) 0.5562(3) 0.0540(10) Uani 1 1 d . U . . . H7C H 0.6315 0.7586 0.5542 0.081 Uiso 1 1 d R U . . . H7D H 0.5355 0.6578 0.5081 0.081 Uiso 1 1 d R U . . . O8 O 0.2426(5) 1.0688(5) 0.4172(4) 0.0898(17) Uani 1 1 d . U . . . O9 O 0.0212(4) 0.6290(4) 0.8837(3) 0.0608(11) Uani 1 1 d . U . . . H9C H -0.0302 0.6289 0.8359 0.073 Uiso 1 1 d R U . . . H9B H 0.0163 0.5523 0.8948 0.073 Uiso 1 1 d R U . . . C1 C 0.3078(5) 0.5176(5) 0.6377(3) 0.0317(10) Uani 1 1 d . U . . . C2 C 0.1653(4) 0.4608(4) 0.6118(3) 0.0277(10) Uani 1 1 d . U . . . C3 C 0.0669(5) 0.5225(4) 0.6527(3) 0.0306(10) Uani 1 1 d . U . . . H3 H 0.0889 0.5974 0.6985 0.037 Uiso 1 1 calc R U . . . C4 C -0.0631(4) 0.4712(4) 0.6244(3) 0.0288(10) Uani 1 1 d . U . . . C5 C -0.0986(4) 0.3580(4) 0.5549(3) 0.0312(10) Uani 1 1 d . U . . . H5 H -0.1864 0.3256 0.5357 0.037 Uiso 1 1 calc R U . . . C6 C -0.0009(4) 0.2946(5) 0.5147(3) 0.0313(10) Uani 1 1 d . U . . . C7 C 0.1312(4) 0.3472(4) 0.5435(3) 0.0308(10) Uani 1 1 d . U . . . H7 H 0.1967 0.3061 0.5168 0.037 Uiso 1 1 calc R U . . . C8 C -0.1714(5) 0.5404(5) 0.6632(3) 0.0349(11) Uani 1 1 d . U . . . C9 C -0.1610(5) 0.1329(5) 0.4000(3) 0.0420(12) Uani 1 1 d . U . . . H9A H -0.2032 0.2031 0.3814 0.050 Uiso 1 1 calc R U . . . H9D H -0.2128 0.0956 0.4412 0.050 Uiso 1 1 calc R U . . . C10 C -0.1501(5) 0.0282(5) 0.3169(3) 0.0377(11) Uani 1 1 d . U . . . C11 C -0.1275(5) 0.0654(5) 0.2344(4) 0.0434(12) Uani 1 1 d . U . . . H11 H -0.1277 0.1523 0.2293 0.052 Uiso 1 1 calc R U . . . C12 C -0.1047(6) -0.0275(5) 0.1599(4) 0.0454(13) Uani 1 1 d . U . . . H12 H -0.0898 -0.0019 0.1056 0.054 Uiso 1 1 calc R U . . . C13 C -0.1042(5) -0.1582(5) 0.1661(3) 0.0401(12) Uani 1 1 d . U . . . C14 C -0.1303(6) -0.1960(5) 0.2474(4) 0.0460(13) Uani 1 1 d . U . . . H14 H -0.1324 -0.2833 0.2520 0.055 Uiso 1 1 calc R U . . . C15 C -0.1530(6) -0.1036(5) 0.3209(4) 0.0486(13) Uani 1 1 d . U . . . H15 H -0.1707 -0.1303 0.3744 0.058 Uiso 1 1 calc R U . . . C16 C -0.0712(6) -0.2587(6) 0.0896(4) 0.0481(14) Uani 1 1 d . U . . . C17 C 0.4618(5) 0.4174(6) 0.8192(4) 0.0473(13) Uani 1 1 d . U . . . H17 H 0.3876 0.4072 0.7768 0.057 Uiso 1 1 calc R U . . . C18 C 0.4619(5) 0.3392(5) 0.8838(4) 0.0446(12) Uani 1 1 d . U . . . H18 H 0.3888 0.2791 0.8842 0.054 Uiso 1 1 calc R U . . . C19 C 0.5712(5) 0.3507(5) 0.9480(3) 0.0380(11) Uani 1 1 d . U . . . C20 C 0.6749(5) 0.4446(5) 0.9434(4) 0.0462(13) Uani 1 1 d . U . . . H20 H 0.7503 0.4567 0.9849 0.055 Uiso 1 1 calc R U . . . C21 C 0.6674(5) 0.5199(5) 0.8782(4) 0.0426(12) Uani 1 1 d . U . . . H21 H 0.7382 0.5830 0.8783 0.051 Uiso 1 1 calc R U . . . C22 C 0.5773(6) 0.2651(5) 1.0179(4) 0.0418(12) Uani 1 1 d . U . . . H22A H 0.4920 0.2143 1.0145 0.050 Uiso 1 1 calc R U . . . H22B H 0.5974 0.3206 1.0784 0.050 Uiso 1 1 calc R U . . . C23 C 0.6809(5) 0.1705(5) 1.0045(3) 0.0420(12) Uani 1 1 d . U . . . H23A H 0.7626 0.2215 0.9987 0.050 Uiso 1 1 calc R U . . . H23B H 0.6949 0.1366 1.0598 0.050 Uiso 1 1 calc R U . . . C24 C 0.6527(5) 0.0542(5) 0.9242(3) 0.0341(11) Uani 1 1 d . U . . . C25 C 0.5309(5) 0.0083(5) 0.8737(3) 0.0410(12) Uani 1 1 d . U . . . H25 H 0.4604 0.0533 0.8855 0.049 Uiso 1 1 calc R U . . . C26 C 0.5134(5) -0.1045(5) 0.8055(4) 0.0428(12) Uani 1 1 d . U . . . H26 H 0.4302 -0.1336 0.7737 0.051 Uiso 1 1 calc R U . . . C27 C 0.7299(5) -0.1267(5) 0.8298(4) 0.0452(13) Uani 1 1 d . U . . . H27 H 0.7999 -0.1707 0.8145 0.054 Uiso 1 1 calc R U . . . C28 C 0.7539(5) -0.0159(5) 0.8994(4) 0.0432(13) Uani 1 1 d . U . . . H28 H 0.8382 0.0116 0.9296 0.052 Uiso 1 1 calc R U . . . C29 C 0.2555(9) 0.7666(7) 0.2626(5) 0.090(2) Uani 1 1 d . U . . . H29A H 0.1620 0.7564 0.2489 0.136 Uiso 1 1 calc R U . . . H29B H 0.2808 0.6907 0.2830 0.136 Uiso 1 1 calc R U . . . H29C H 0.2949 0.7762 0.2089 0.136 Uiso 1 1 calc R U . . . C30 C 0.4321(10) 0.8997(11) 0.3779(7) 0.126(3) Uani 1 1 d . U . . . H30A H 0.4582 0.9897 0.4079 0.189 Uiso 1 1 calc R U . . . H30B H 0.4886 0.8756 0.3327 0.189 Uiso 1 1 calc R U . . . H30C H 0.4380 0.8449 0.4219 0.189 Uiso 1 1 calc R U . . . C31 C 0.2203(8) 0.9693(6) 0.3586(5) 0.0721(19) Uani 1 1 d . U . . . H31 H 0.1365 0.9515 0.3266 0.087 Uiso 1 1 calc R U . . . 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 0.0227(2) 0.0357(2) 0.0389(2) -0.00410(15) 0.00650(15) 0.00412(14) N1 0.031(2) 0.051(3) 0.052(3) -0.021(2) 0.0018(19) 0.0095(19) N2 0.030(2) 0.038(2) 0.044(2) 0.0044(18) 0.0100(18) 0.0026(18) N3 0.031(2) 0.033(2) 0.038(2) -0.0003(17) 0.0032(17) 0.0033(17) N4 0.077(4) 0.054(3) 0.058(3) 0.013(2) 0.024(3) 0.024(3) O1 0.0235(18) 0.050(2) 0.0447(19) -0.0041(16) 0.0092(15) 0.0079(15) O2 0.0259(19) 0.043(2) 0.056(2) -0.0068(17) 0.0055(16) 0.0008(15) O3 0.049(2) 0.047(2) 0.052(2) -0.0068(18) 0.0166(18) 0.0198(18) O4 0.027(2) 0.062(2) 0.051(2) 0.0002(18) 0.0074(16) 0.0128(17) O5 0.114(4) 0.047(3) 0.072(3) -0.006(2) 0.010(3) 0.025(3) O6 0.077(3) 0.059(3) 0.050(3) -0.013(2) 0.010(2) 0.018(2) O7 0.062(3) 0.052(2) 0.046(2) 0.0030(18) 0.0116(19) 0.010(2) O8 0.099(4) 0.055(3) 0.104(4) -0.024(3) 0.041(3) 0.001(3) O9 0.061(3) 0.066(3) 0.048(2) -0.0091(19) 0.004(2) 0.014(2) C1 0.023(2) 0.037(3) 0.035(2) 0.006(2) 0.0045(19) 0.003(2) C2 0.023(2) 0.033(2) 0.028(2) 0.0064(18) 0.0041(18) 0.0059(18) C3 0.031(2) 0.029(2) 0.030(2) -0.0002(18) 0.0060(19) 0.0035(19) C4 0.026(2) 0.033(2) 0.029(2) 0.0063(19) 0.0076(18) 0.0073(19) C5 0.020(2) 0.033(2) 0.038(2) 0.0017(19) 0.0047(19) 0.0044(19) C6 0.024(2) 0.034(2) 0.033(2) -0.0002(19) 0.0042(19) 0.0049(19) C7 0.024(2) 0.038(2) 0.031(2) 0.0004(19) 0.0078(18) 0.0102(19) C8 0.034(3) 0.034(3) 0.039(3) 0.006(2) 0.013(2) 0.010(2) C9 0.034(3) 0.049(3) 0.039(3) 0.001(2) 0.002(2) 0.004(2) C10 0.030(3) 0.041(3) 0.036(3) 0.000(2) 0.001(2) -0.002(2) C11 0.050(3) 0.035(3) 0.044(3) 0.004(2) 0.007(2) 0.008(2) C12 0.052(3) 0.046(3) 0.037(3) 0.005(2) 0.004(2) 0.010(2) C13 0.037(3) 0.040(3) 0.037(3) -0.004(2) -0.002(2) 0.002(2) C14 0.051(3) 0.034(3) 0.049(3) 0.004(2) 0.002(2) 0.004(2) C15 0.056(3) 0.048(3) 0.039(3) 0.009(2) 0.005(2) 0.000(3) C16 0.045(3) 0.049(3) 0.040(3) -0.008(3) -0.009(2) 0.004(3) C17 0.030(3) 0.051(3) 0.060(3) 0.013(3) 0.001(2) 0.002(2) C18 0.031(3) 0.043(3) 0.060(3) 0.010(2) 0.010(2) 0.002(2) C19 0.038(3) 0.032(2) 0.041(3) -0.004(2) 0.010(2) 0.008(2) C20 0.039(3) 0.045(3) 0.047(3) 0.000(2) -0.003(2) 0.000(2) C21 0.037(3) 0.041(3) 0.045(3) 0.002(2) 0.009(2) -0.004(2) C22 0.046(3) 0.036(3) 0.042(3) -0.001(2) 0.010(2) 0.010(2) C23 0.046(3) 0.036(3) 0.040(3) -0.002(2) 0.002(2) 0.008(2) C24 0.040(3) 0.029(2) 0.033(2) 0.0048(19) 0.004(2) 0.006(2) C25 0.035(3) 0.036(3) 0.049(3) -0.001(2) 0.003(2) 0.013(2) C26 0.035(3) 0.039(3) 0.049(3) -0.003(2) -0.001(2) 0.007(2) C27 0.037(3) 0.039(3) 0.055(3) -0.006(2) 0.007(2) 0.012(2) C28 0.031(3) 0.037(3) 0.053(3) -0.007(2) -0.004(2) 0.004(2) C29 0.122(7) 0.056(4) 0.092(5) -0.005(4) 0.047(5) 0.010(4) C30 0.111(8) 0.147(8) 0.114(7) 0.005(6) -0.006(6) 0.050(6) C31 0.074(5) 0.054(4) 0.088(5) 0.003(4) 0.025(4) 0.013(3) 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 _geom_angle_publ_flag O4 Cd1 N3 126.56(14) 1_655 1_565 ? O4 Cd1 O1 89.72(12) 1_655 . ? N3 Cd1 O1 143.58(13) 1_565 . ? O4 Cd1 O7 87.09(14) 1_655 . ? N3 Cd1 O7 90.56(14) 1_565 . ? O1 Cd1 O7 88.03(13) . . ? O4 Cd1 O2 144.81(13) 1_655 . ? N3 Cd1 O2 88.55(13) 1_565 . ? O1 Cd1 O2 55.09(11) . . ? O7 Cd1 O2 90.57(14) . . ? O4 Cd1 N2 93.56(14) 1_655 . ? N3 Cd1 N2 92.12(14) 1_565 . ? O1 Cd1 N2 88.14(13) . . ? O7 Cd1 N2 176.12(13) . . ? O2 Cd1 N2 86.68(14) . . ? C6 N1 C9 123.0(4) . . ? C21 N2 C17 115.7(5) . . ? C21 N2 Cd1 122.7(3) . . ? C17 N2 Cd1 121.1(3) . . ? C27 N3 C26 116.4(4) . . ? C27 N3 Cd1 122.3(3) . 1_545 ? C26 N3 Cd1 120.6(3) . 1_545 ? C31 N4 C30 121.6(7) . . ? C31 N4 C29 121.0(7) . . ? C30 N4 C29 117.5(6) . . ? C1 O1 Cd1 92.8(3) . . ? C1 O2 Cd1 90.7(3) . . ? C8 O4 Cd1 112.7(3) . 1_455 ? O1 C1 O2 121.4(4) . . ? O1 C1 C2 120.0(4) . . ? O2 C1 C2 118.6(4) . . ? C7 C2 C3 119.8(4) . . ? C7 C2 C1 119.2(4) . . ? C3 C2 C1 121.0(4) . . ? C4 C3 C2 119.6(4) . . ? C3 C4 C5 121.1(4) . . ? C3 C4 C8 120.7(4) . . ? C5 C4 C8 118.1(4) . . ? C6 C5 C4 119.7(4) . . ? N1 C6 C5 122.6(4) . . ? N1 C6 C7 118.3(4) . . ? C5 C6 C7 119.1(4) . . ? C2 C7 C6 120.8(4) . . ? O3 C8 O4 122.8(4) . . ? O3 C8 C4 119.7(4) . . ? O4 C8 C4 117.4(4) . . ? N1 C9 C10 107.7(4) . . ? C15 C10 C11 118.1(5) . . ? C15 C10 C9 122.3(5) . . ? C11 C10 C9 119.5(5) . . ? C12 C11 C10 120.4(5) . . ? C13 C12 C11 120.7(5) . . ? C12 C13 C14 119.0(5) . . ? C12 C13 C16 122.0(5) . . ? C14 C13 C16 118.9(5) . . ? C15 C14 C13 120.1(5) . . ? C14 C15 C10 121.7(5) . . ? O5 C16 O6 123.1(5) . . ? O5 C16 C13 123.6(6) . . ? O6 C16 C13 113.3(5) . . ? N2 C17 C18 123.6(5) . . ? C17 C18 C19 120.1(5) . . ? C18 C19 C20 116.0(5) . . ? C18 C19 C22 122.0(5) . . ? C20 C19 C22 122.0(5) . . ? C21 C20 C19 120.8(5) . . ? N2 C21 C20 123.7(5) . . ? C19 C22 C23 113.1(4) . . ? C24 C23 C22 118.1(4) . . ? C25 C24 C28 115.8(4) . . ? C25 C24 C23 125.1(5) . . ? C28 C24 C23 119.1(4) . . ? C24 C25 C26 120.6(5) . . ? N3 C26 C25 123.0(5) . . ? N3 C27 C28 123.6(5) . . ? C27 C28 C24 120.5(5) . . ? O8 C31 N4 128.2(8) . . ? 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 O4 2.223(3) 1_655 ? Cd1 N3 2.352(4) 1_565 ? Cd1 O1 2.372(3) . ? Cd1 O7 2.379(4) . ? Cd1 O2 2.414(3) . ? Cd1 N2 2.440(4) . ? N1 C6 1.393(6) . ? N1 C9 1.453(6) . ? N2 C21 1.341(7) . ? N2 C17 1.353(7) . ? N3 C27 1.338(6) . ? N3 C26 1.348(6) . ? N3 Cd1 2.353(4) 1_545 ? N4 C31 1.315(8) . ? N4 C30 1.433(11) . ? N4 C29 1.466(8) . ? O1 C1 1.267(6) . ? O2 C1 1.271(6) . ? O3 C8 1.263(6) . ? O4 C8 1.270(6) . ? O4 Cd1 2.223(3) 1_455 ? O5 C16 1.213(7) . ? O6 C16 1.321(7) . ? O8 C31 1.214(8) . ? C1 C2 1.510(6) . ? C2 C7 1.400(6) . ? C2 C3 1.404(6) . ? C3 C4 1.384(6) . ? C4 C5 1.409(6) . ? C4 C8 1.514(6) . ? C5 C6 1.400(6) . ? C6 C7 1.408(6) . ? C9 C10 1.522(7) . ? C10 C15 1.394(7) . ? C10 C11 1.406(7) . ? C11 C12 1.398(7) . ? C12 C13 1.393(7) . ? C13 C14 1.399(7) . ? C13 C16 1.502(7) . ? C14 C15 1.385(7) . ? C17 C18 1.388(8) . ? C18 C19 1.389(7) . ? C19 C20 1.390(7) . ? C19 C22 1.510(7) . ? C20 C21 1.375(8) . ? C22 C23 1.547(7) . ? C23 C24 1.522(6) . ? C24 C25 1.388(7) . ? C24 C28 1.392(7) . ? C25 C26 1.391(7) . ? C27 C28 1.387(7) . ?