#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240571.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_7240571 loop_ _publ_author_name 'Liu, Qing' 'Tan, Jing-Yi' 'Zhang, Jian-Yong' 'Zhang, Na' 'Deng, Wei' _publ_section_title ; R-Substituent induced structural diversity, synergistic effect and highly selective luminescence sensing for Fe3+ detection by post-synthetically modified Cd-MOFs ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00476F _journal_year 2020 _chemical_formula_sum 'C27 H27 Cd N5 O5' _chemical_formula_weight 613.93 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-12-19 deposited with the CCDC. 2020-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 27.3745(2) _cell_length_b 27.3745(2) _cell_length_c 21.5185(3) _cell_measurement_reflns_used 6613 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 69.939 _cell_measurement_theta_min 4.255 _cell_volume 13964.8(2) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 11433 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.570 _diffrn_reflns_theta_min 4.258 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 5.972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 5616 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.140 _exptl_transmission_factor_max 1.000 _exptl_transmission_factor_min 0.0686 _platon_squeeze_details ; ; _refine_diff_density_max 2.105 _refine_diff_density_min -1.203 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 5814 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0401 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+81.3166P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1031 _refine_ls_wR_factor_ref 0.1056 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5255 _reflns_number_total 5814 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 4 _cod_original_cell_volume 13964.8(3) _cod_database_code 7240571 _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 0.381 _shelx_estimated_absorpt_t_max 0.489 _shelx_res_file ; s.res created by SHELXL-2014/7 TITL 2 in R-3 CELL 1.54178 27.3745 27.3745 21.5185 90.000 90.000 120.000 ZERR 18.00 0.0002 0.0002 0.0003 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC C H N O CD UNIT 486 486 90 90 18 L.S. 40 BOND SIZE 0.14 0.16 0.20 acta FMAP 2 PLAN 20 WGHT 0.042600 81.316605 FVAR 4.92691 C1 1 0.747388 -0.336425 0.706437 11.00000 0.02485 0.01752 = 0.05552 -0.00329 0.00249 0.00851 C2 1 0.685268 -0.360179 0.697766 11.00000 0.02769 0.02593 = 0.04133 0.00228 0.00111 0.01423 C3 1 0.661055 -0.366239 0.639524 11.00000 0.03165 0.03731 = 0.04145 0.00525 0.00684 0.01483 AFIX 43 H3A 2 0.684110 -0.351852 0.604747 11.00000 -1.20000 AFIX 0 C4 1 0.602231 -0.393799 0.632444 11.00000 0.03477 0.05296 = 0.03898 0.00270 -0.00271 0.01806 C5 1 0.568948 -0.415231 0.685268 11.00000 0.02504 0.04924 = 0.05012 0.00098 -0.00095 0.01474 AFIX 43 H5A 2 0.529877 -0.434086 0.681491 11.00000 -1.20000 AFIX 0 C6 1 0.593054 -0.408951 0.743466 11.00000 0.02805 0.03578 = 0.04178 0.00353 0.00388 0.01388 C7 1 0.650909 -0.381148 0.749773 11.00000 0.02925 0.02921 = 0.03669 0.00360 0.00001 0.01412 AFIX 43 H7A 2 0.666961 -0.376428 0.788982 11.00000 -1.20000 AFIX 0 C8 1 0.558183 -0.435426 0.800435 11.00000 0.03083 0.03676 = 0.04531 0.00679 0.00803 0.01391 C9 1 0.577288 -0.400373 0.567256 11.00000 0.04417 0.08103 = 0.04738 0.00261 -0.00690 0.02364 C10 1 0.513541 -0.436931 0.567313 11.00000 0.04909 0.14350 = 0.06034 -0.00363 -0.01901 0.02462 AFIX 33 H10A 2 0.503044 -0.473175 0.584687 11.00000 -1.50000 H10B 2 0.497484 -0.419166 0.591821 11.00000 -1.50000 H10C 2 0.499744 -0.441594 0.525465 11.00000 -1.50000 AFIX 0 C11 1 0.600755 -0.429776 0.525027 11.00000 0.06486 0.10587 = 0.05913 -0.02431 -0.01008 0.02867 AFIX 33 H11A 2 0.589869 -0.466417 0.541497 11.00000 -1.50000 H11B 2 0.585772 -0.433643 0.483837 11.00000 -1.50000 H11C 2 0.641156 -0.407475 0.523596 11.00000 -1.50000 AFIX 0 C12 1 0.594832 -0.343862 0.540553 11.00000 0.08432 0.11219 = 0.06836 0.02477 -0.01490 0.05159 AFIX 33 H12A 2 0.635239 -0.321373 0.540909 11.00000 -1.50000 H12B 2 0.581422 -0.348079 0.498576 11.00000 -1.50000 H12C 2 0.579163 -0.325651 0.564932 11.00000 -1.50000 AFIX 0 C13 1 0.734913 -0.459680 0.768849 11.00000 0.03622 0.03437 = 0.06301 0.00879 0.00418 0.02209 AFIX 43 H13A 2 0.716915 -0.439070 0.776322 11.00000 -1.20000 AFIX 0 C14 1 0.702172 -0.517726 0.766975 11.00000 0.02830 0.03645 = 0.06161 0.00894 0.00328 0.01576 AFIX 43 H14A 2 0.663270 -0.535371 0.772054 11.00000 -1.20000 AFIX 0 C15 1 0.728402 -0.549098 0.757391 11.00000 0.03126 0.03092 = 0.03901 0.00631 0.00324 0.01287 C16 1 0.786626 -0.520060 0.749614 11.00000 0.03351 0.03768 = 0.09262 0.01055 0.01565 0.02078 AFIX 43 H16A 2 0.806027 -0.539491 0.743480 11.00000 -1.20000 AFIX 0 C17 1 0.815030 -0.461997 0.751165 11.00000 0.02814 0.03421 = 0.10057 0.00826 0.01319 0.01266 AFIX 43 H17A 2 0.853878 -0.443001 0.745181 11.00000 -1.20000 AFIX 0 C18 1 0.695698 -0.611556 0.756254 11.00000 0.03257 0.03098 = 0.03338 0.00434 0.00189 0.01465 C19 1 0.948811 -0.201693 0.732146 11.00000 0.03307 0.03757 = 0.08755 -0.01363 0.00054 0.01854 AFIX 43 H19A 2 0.968671 -0.219575 0.720429 11.00000 -1.20000 AFIX 0 C20 1 0.976477 -0.143931 0.732008 11.00000 0.03121 0.03505 = 0.08562 -0.00922 0.00227 0.01297 AFIX 43 H20A 2 1.014208 -0.123273 0.720399 11.00000 -1.20000 AFIX 0 C21 1 0.947964 -0.117260 0.749090 11.00000 0.03270 0.03360 = 0.05435 -0.00431 -0.00673 0.01568 C22 1 0.892610 -0.149085 0.767448 11.00000 0.04004 0.03855 = 0.14863 -0.00619 0.01165 0.02206 AFIX 43 H22A 2 0.872513 -0.131857 0.780619 11.00000 -1.20000 AFIX 0 C23 1 0.867584 -0.206887 0.765935 11.00000 0.03465 0.03652 = 0.15682 -0.00478 0.01421 0.01551 AFIX 43 H23A 2 0.829982 -0.228374 0.777770 11.00000 -1.20000 AFIX 0 C24 1 0.975605 -0.054624 0.748146 11.00000 0.03432 0.03644 = 0.05151 -0.00332 -0.00315 0.01722 N1 3 0.894896 -0.233465 0.748232 11.00000 0.03020 0.03091 = 0.05902 -0.00504 -0.00911 0.01490 N2 3 0.790248 -0.431443 0.760706 11.00000 0.02920 0.03301 = 0.04996 0.00785 0.00465 0.01518 N3 3 0.724549 -0.639136 0.755935 11.00000 0.03538 0.03272 = 0.03932 0.00156 0.00559 0.01843 N4 3 1.032116 -0.025440 0.747919 11.00000 0.03222 0.03520 = 0.06436 -0.00374 0.00117 0.01676 O1 4 0.779373 -0.323109 0.660850 11.00000 0.03005 0.06126 = 0.04994 -0.01172 0.00626 0.01164 O2 4 0.764415 -0.332764 0.761553 11.00000 0.02874 0.03843 = 0.04814 0.00500 -0.00428 0.01320 O3 4 0.507106 -0.471004 0.795509 11.00000 0.03065 0.07312 = 0.05546 0.00670 0.00496 0.00158 O4 4 0.582864 -0.421009 0.851912 11.00000 0.03849 0.04258 = 0.04211 0.00713 0.00410 0.01255 CD1 5 0.846902 -0.330470 0.757847 11.00000 0.02530 0.03203 = 0.04171 -0.00061 -0.00335 0.01463 HKLF 4 REM 2 in R-3 REM R1 = 0.0401 for 5255 Fo > 4sig(Fo) and 0.0447 for all 5814 data REM 298 parameters refined using 0 restraints END WGHT 0.0377 84.5719 REM Highest difference peak 2.105, deepest hole -1.203, 1-sigma level 0.079 Q1 1 0.8450 -0.3405 0.7946 11.00000 0.05 2.10 Q2 1 0.8219 -0.3320 0.7574 11.00000 0.05 0.49 Q3 1 0.7583 -0.3254 0.6269 11.00000 0.05 0.46 Q4 1 0.6064 -0.3752 0.5136 11.00000 0.05 0.39 Q5 1 0.8344 -0.3544 0.7406 11.00000 0.05 0.37 Q6 1 0.5159 -0.4981 0.7820 11.00000 0.05 0.35 Q7 1 0.8997 -0.1450 0.7263 11.00000 0.05 0.34 Q8 1 0.8734 -0.2073 0.7242 11.00000 0.05 0.33 Q9 1 0.5246 -0.3775 0.5745 11.00000 0.05 0.33 Q10 1 0.8444 -0.3043 0.7054 11.00000 0.05 0.32 Q11 1 0.4771 -0.5198 0.7843 11.00000 0.05 0.31 Q12 1 0.7503 -0.3720 0.6443 11.00000 0.05 0.29 Q13 1 0.6967 -0.3303 0.6713 11.00000 0.05 0.29 Q14 1 0.8499 -0.3369 0.7117 11.00000 0.05 0.28 Q15 1 0.8803 -0.2662 0.7792 11.00000 0.05 0.28 Q16 1 0.7147 -0.5775 0.7529 11.00000 0.05 0.27 Q17 1 0.7158 -0.3234 0.6918 11.00000 0.05 0.27 Q18 1 0.6103 -0.2962 0.5667 11.00000 0.05 0.26 Q19 1 0.7579 -0.6203 0.7548 11.00000 0.05 0.26 Q20 1 0.8665 -0.3104 0.7542 11.00000 0.05 0.26 ; _shelx_res_checksum 55192 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 C1 C 0.74739(14) -0.33643(13) 0.70644(19) 0.0336(8) Uani 1 1 d . . . . . C2 C 0.68527(14) -0.36018(14) 0.69777(17) 0.0313(7) Uani 1 1 d . . . . . C3 C 0.66106(15) -0.36624(16) 0.63952(18) 0.0379(8) Uani 1 1 d . . . . . H3A H 0.6841 -0.3519 0.6047 0.045 Uiso 1 1 calc R U . . . C4 C 0.60223(17) -0.39380(18) 0.63244(19) 0.0440(9) Uani 1 1 d . . . . . C5 C 0.56895(16) -0.41523(18) 0.6853(2) 0.0432(9) Uani 1 1 d . . . . . H5A H 0.5299 -0.4341 0.6815 0.052 Uiso 1 1 calc R U . . . C6 C 0.59305(15) -0.40895(16) 0.74347(18) 0.0361(8) Uani 1 1 d . . . . . C7 C 0.65091(14) -0.38115(14) 0.74977(17) 0.0319(7) Uani 1 1 d . . . . . H7A H 0.6670 -0.3764 0.7890 0.038 Uiso 1 1 calc R U . . . C8 C 0.55818(15) -0.43543(16) 0.80043(19) 0.0390(8) Uani 1 1 d . . . . . C9 C 0.5773(2) -0.4004(2) 0.5673(2) 0.0609(13) Uani 1 1 d . . . . . C10 C 0.5135(2) -0.4369(3) 0.5673(3) 0.095(2) Uani 1 1 d . . . . . H10A H 0.5030 -0.4732 0.5847 0.142 Uiso 1 1 calc R U . . . H10B H 0.4975 -0.4192 0.5918 0.142 Uiso 1 1 calc R U . . . H10C H 0.4997 -0.4416 0.5255 0.142 Uiso 1 1 calc R U . . . C11 C 0.6008(3) -0.4298(3) 0.5250(3) 0.0828(18) Uani 1 1 d . . . . . H11A H 0.5899 -0.4664 0.5415 0.124 Uiso 1 1 calc R U . . . H11B H 0.5858 -0.4336 0.4838 0.124 Uiso 1 1 calc R U . . . H11C H 0.6412 -0.4075 0.5236 0.124 Uiso 1 1 calc R U . . . C12 C 0.5948(3) -0.3439(3) 0.5406(3) 0.087(2) Uani 1 1 d . . . . . H12A H 0.6352 -0.3214 0.5409 0.131 Uiso 1 1 calc R U . . . H12B H 0.5814 -0.3481 0.4986 0.131 Uiso 1 1 calc R U . . . H12C H 0.5792 -0.3257 0.5649 0.131 Uiso 1 1 calc R U . . . C13 C 0.73491(16) -0.45968(16) 0.7688(2) 0.0426(9) Uani 1 1 d . . . . . H13A H 0.7169 -0.4391 0.7763 0.051 Uiso 1 1 calc R U . . . C14 C 0.70217(16) -0.51773(16) 0.7670(2) 0.0423(9) Uani 1 1 d . . . . . H14A H 0.6633 -0.5354 0.7721 0.051 Uiso 1 1 calc R U . . . C15 C 0.72840(15) -0.54910(15) 0.75739(17) 0.0349(8) Uani 1 1 d . . . . . C16 C 0.78663(17) -0.52006(18) 0.7496(2) 0.0533(12) Uani 1 1 d . . . . . H16A H 0.8060 -0.5395 0.7435 0.064 Uiso 1 1 calc R U . . . C17 C 0.81503(17) -0.46200(18) 0.7512(3) 0.0556(12) Uani 1 1 d . . . . . H17A H 0.8539 -0.4430 0.7452 0.067 Uiso 1 1 calc R U . . . C18 C 0.69570(15) -0.61156(15) 0.75625(17) 0.0329(7) Uani 1 1 d . . . . . C19 C 0.94881(17) -0.20169(18) 0.7321(2) 0.0523(11) Uani 1 1 d . . . . . H19A H 0.9687 -0.2196 0.7204 0.063 Uiso 1 1 calc R U . . . C20 C 0.97648(17) -0.14393(17) 0.7320(2) 0.0522(11) Uani 1 1 d . . . . . H20A H 1.0142 -0.1233 0.7204 0.063 Uiso 1 1 calc R U . . . C21 C 0.94796(16) -0.11726(16) 0.7491(2) 0.0406(9) Uani 1 1 d . . . . . C22 C 0.8926(2) -0.1491(2) 0.7674(3) 0.0747(18) Uani 1 1 d . . . . . H22A H 0.8725 -0.1319 0.7806 0.090 Uiso 1 1 calc R U . . . C23 C 0.8676(2) -0.2069(2) 0.7659(3) 0.0770(19) Uani 1 1 d . . . . . H23A H 0.8300 -0.2284 0.7778 0.092 Uiso 1 1 calc R U . . . C24 C 0.97560(16) -0.05462(16) 0.7481(2) 0.0410(9) Uani 1 1 d . . . . . N1 N 0.89490(13) -0.23346(13) 0.74823(17) 0.0402(7) Uani 1 1 d . . . . . N2 N 0.79025(13) -0.43144(13) 0.76071(16) 0.0376(7) Uani 1 1 d . . . . . N3 N 0.72455(13) -0.63914(13) 0.75593(15) 0.0352(6) Uani 1 1 d . . . . . N4 N 1.03212(13) -0.02544(14) 0.74792(18) 0.0440(8) Uani 1 1 d . . . . . O1 O 0.77937(11) -0.32311(13) 0.66085(14) 0.0521(8) Uani 1 1 d . . . . . O2 O 0.76442(10) -0.33276(11) 0.76155(13) 0.0400(6) Uani 1 1 d . . . . . O3 O 0.50711(12) -0.47100(16) 0.79551(16) 0.0639(9) Uani 1 1 d . . . . . O4 O 0.58286(11) -0.42101(12) 0.85191(13) 0.0445(6) Uani 1 1 d . . . . . Cd1 Cd 0.84690(2) -0.33047(2) 0.75785(2) 0.03288(9) Uani 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 C1 0.0248(16) 0.0175(15) 0.056(2) -0.0033(14) 0.0025(15) 0.0085(13) C2 0.0277(17) 0.0259(16) 0.0413(19) 0.0023(14) 0.0011(14) 0.0142(14) C3 0.0316(18) 0.0373(19) 0.041(2) 0.0053(15) 0.0068(15) 0.0148(16) C4 0.035(2) 0.053(2) 0.039(2) 0.0027(17) -0.0027(16) 0.0181(18) C5 0.0250(17) 0.049(2) 0.050(2) 0.0010(18) -0.0009(16) 0.0147(16) C6 0.0281(17) 0.0358(18) 0.042(2) 0.0035(15) 0.0039(15) 0.0139(15) C7 0.0293(17) 0.0292(17) 0.0367(19) 0.0036(14) 0.0000(14) 0.0141(14) C8 0.0308(18) 0.0368(19) 0.045(2) 0.0068(16) 0.0080(16) 0.0139(16) C9 0.044(2) 0.081(3) 0.047(3) 0.003(2) -0.007(2) 0.024(2) C10 0.049(3) 0.143(6) 0.060(3) -0.004(4) -0.019(3) 0.025(4) C11 0.065(3) 0.106(5) 0.059(3) -0.024(3) -0.010(3) 0.029(3) C12 0.084(4) 0.112(5) 0.068(4) 0.025(4) -0.015(3) 0.052(4) C13 0.036(2) 0.0344(19) 0.063(3) 0.0088(17) 0.0042(18) 0.0221(17) C14 0.0283(18) 0.036(2) 0.062(3) 0.0089(18) 0.0033(17) 0.0158(16) C15 0.0313(18) 0.0309(18) 0.039(2) 0.0063(14) 0.0032(14) 0.0129(15) C16 0.034(2) 0.038(2) 0.093(4) 0.011(2) 0.016(2) 0.0208(18) C17 0.0281(19) 0.034(2) 0.101(4) 0.008(2) 0.013(2) 0.0127(17) C18 0.0326(17) 0.0310(17) 0.0334(18) 0.0043(14) 0.0019(14) 0.0147(15) C19 0.033(2) 0.038(2) 0.088(3) -0.014(2) 0.001(2) 0.0185(17) C20 0.031(2) 0.035(2) 0.086(3) -0.009(2) 0.002(2) 0.0130(17) C21 0.0327(18) 0.0336(19) 0.054(2) -0.0043(16) -0.0067(16) 0.0157(16) C22 0.040(2) 0.039(2) 0.149(6) -0.006(3) 0.012(3) 0.022(2) C23 0.035(2) 0.037(2) 0.157(6) -0.005(3) 0.014(3) 0.016(2) C24 0.0343(19) 0.036(2) 0.052(2) -0.0033(17) -0.0032(16) 0.0172(16) N1 0.0302(15) 0.0309(15) 0.059(2) -0.0050(14) -0.0091(14) 0.0149(13) N2 0.0292(15) 0.0330(16) 0.0500(19) 0.0079(13) 0.0046(13) 0.0152(13) N3 0.0354(16) 0.0327(15) 0.0393(17) 0.0016(12) 0.0056(13) 0.0184(13) N4 0.0322(16) 0.0352(17) 0.064(2) -0.0037(15) 0.0012(15) 0.0168(14) O1 0.0301(14) 0.0613(19) 0.0499(17) -0.0117(14) 0.0063(12) 0.0116(13) O2 0.0287(12) 0.0384(14) 0.0481(16) 0.0050(11) -0.0043(11) 0.0132(11) O3 0.0307(15) 0.073(2) 0.0555(19) 0.0067(16) 0.0050(13) 0.0016(15) O4 0.0385(14) 0.0426(15) 0.0421(15) 0.0071(12) 0.0041(12) 0.0125(12) Cd1 0.02530(13) 0.03203(14) 0.04171(16) -0.00061(10) -0.00335(9) 0.01463(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd 0.1185 4.6533 '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 O1 C1 O2 122.8(3) . . ? O1 C1 C2 120.6(4) . . ? O2 C1 C2 116.5(3) . . ? C3 C2 C7 119.6(3) . . ? C3 C2 C1 122.3(3) . . ? C7 C2 C1 117.8(3) . . ? C2 C3 C4 120.9(3) . . ? C5 C4 C3 118.2(4) . . ? C5 C4 C9 122.7(4) . . ? C3 C4 C9 119.1(4) . . ? C6 C5 C4 121.0(3) . . ? C7 C6 C5 120.1(3) . . ? C7 C6 C8 117.7(3) . . ? C5 C6 C8 122.0(3) . . ? C6 C7 C2 120.2(3) . . ? O4 C8 O3 122.6(4) . . ? O4 C8 C6 117.2(3) . . ? O3 C8 C6 120.2(4) . . ? O4 C8 Cd1 56.15(19) . 18_436 ? O3 C8 Cd1 66.8(2) . 18_436 ? C6 C8 Cd1 169.6(3) . 18_436 ? C12 C9 C10 110.7(5) . . ? C12 C9 C4 109.8(5) . . ? C10 C9 C4 112.0(4) . . ? C12 C9 C11 108.1(5) . . ? C10 C9 C11 107.3(5) . . ? C4 C9 C11 108.8(4) . . ? N2 C13 C14 124.3(4) . . ? C15 C14 C13 118.6(3) . . ? C14 C15 C16 117.8(3) . . ? C14 C15 C18 121.2(3) . . ? C16 C15 C18 121.1(3) . . ? C17 C16 C15 118.8(4) . . ? N2 C17 C16 123.9(4) . . ? N3 C18 N3 124.9(3) 2_535 . ? N3 C18 C15 117.5(3) 2_535 . ? N3 C18 C15 117.7(3) . . ? N1 C19 C20 123.2(4) . . ? C21 C20 C19 119.0(4) . . ? C20 C21 C22 119.0(4) . . ? C20 C21 C24 121.2(4) . . ? C22 C21 C24 119.9(4) . . ? C23 C22 C21 118.7(4) . . ? N1 C23 C22 122.8(4) . . ? N4 C24 N4 125.2(4) 3_765 . ? N4 C24 C21 117.6(3) 3_765 . ? N4 C24 C21 117.2(3) . . ? C19 N1 C23 117.3(4) . . ? C19 N1 Cd1 125.6(3) . . ? C23 N1 Cd1 116.8(3) . . ? C17 N2 C13 116.6(3) . . ? C17 N2 Cd1 118.8(2) . . ? C13 N2 Cd1 124.6(2) . . ? C18 N3 C18 115.1(3) 3_755 . ? C24 N4 C24 114.8(4) 2_645 . ? C1 O1 Cd1 157.4(3) . 13_646 ? C1 O2 Cd1 107.3(2) . . ? C8 O3 Cd1 85.7(3) . 18_436 ? C8 O4 Cd1 96.3(2) . 18_436 ? O2 Cd1 O4 144.52(10) . 17_656 ? O2 Cd1 O1 126.36(11) . 13_646 ? O4 Cd1 O1 87.53(11) 17_656 13_646 ? O2 Cd1 N1 91.23(10) . . ? O4 Cd1 N1 97.15(11) 17_656 . ? O1 Cd1 N1 93.85(12) 13_646 . ? O2 Cd1 N2 84.52(10) . . ? O4 Cd1 N2 88.52(11) 17_656 . ? O1 Cd1 N2 85.64(11) 13_646 . ? N1 Cd1 N2 174.29(11) . . ? O2 Cd1 O3 91.98(10) . 17_656 ? O4 Cd1 O3 54.89(10) 17_656 17_656 ? O1 Cd1 O3 141.66(10) 13_646 17_656 ? N1 Cd1 O3 84.69(13) . 17_656 ? N2 Cd1 O3 99.23(13) . 17_656 ? O2 Cd1 C8 118.00(11) . 17_656 ? O4 Cd1 C8 27.55(11) 17_656 17_656 ? O1 Cd1 C8 115.01(12) 13_646 17_656 ? N1 Cd1 C8 92.85(12) . 17_656 ? N2 Cd1 C8 92.52(11) . 17_656 ? O3 Cd1 C8 27.46(11) 17_656 17_656 ? 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 C1 O1 1.242(5) . ? C1 O2 1.260(5) . ? C1 C2 1.498(5) . ? C2 C3 1.388(5) . ? C2 C7 1.388(5) . ? C3 C4 1.404(5) . ? C4 C5 1.390(6) . ? C4 C9 1.531(6) . ? C5 C6 1.386(6) . ? C6 C7 1.379(5) . ? C6 C8 1.499(5) . ? C8 O4 1.254(5) . ? C8 O3 1.246(5) . ? C8 Cd1 2.695(4) 18_436 ? C9 C12 1.487(8) . ? C9 C10 1.517(7) . ? C9 C11 1.550(8) . ? C13 N2 1.324(5) . ? C13 C14 1.380(5) . ? C14 C15 1.383(5) . ? C15 C16 1.390(5) . ? C15 C18 1.481(5) . ? C16 C17 1.377(6) . ? C17 N2 1.330(5) . ? C18 N3 1.344(5) 2_535 ? C18 N3 1.338(5) . ? C19 N1 1.331(5) . ? C19 C20 1.370(6) . ? C20 C21 1.359(6) . ? C21 C22 1.375(6) . ? C21 C24 1.488(5) . ? C22 C23 1.375(6) . ? C23 N1 1.333(6) . ? C24 N4 1.328(5) 3_765 ? C24 N4 1.340(5) . ? N1 Cd1 2.309(3) . ? N2 Cd1 2.400(3) . ? N3 C18 1.344(5) 3_755 ? N4 C24 1.328(5) 2_645 ? O1 Cd1 2.263(3) 13_646 ? O2 Cd1 2.229(3) . ? O3 Cd1 2.485(3) 18_436 ? O4 Cd1 2.252(3) 18_436 ? Cd1 O4 2.252(3) 17_656 ? Cd1 O1 2.263(3) 13_646 ? Cd1 O3 2.485(3) 17_656 ? Cd1 C8 2.695(4) 17_656 ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.036 -0.026 0.001 5835 1149 ' '