#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240573.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_7240573 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 'C26 H19 Cd N7 O8' _chemical_formula_weight 669.88 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _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 95.622(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.1586(6) _cell_length_b 13.6399(6) _cell_length_c 24.0329(8) _cell_measurement_reflns_used 3730 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 70.301 _cell_measurement_theta_min 4.256 _cell_volume 5271.4(4) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.981 _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 0.0293 _diffrn_reflns_av_unetI/netI 0.0391 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 10079 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.609 _diffrn_reflns_theta_min 3.696 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 7.208 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.688 _exptl_crystal_description rod _exptl_crystal_F_000 2688 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _exptl_transmission_factor_max 1.000 _exptl_transmission_factor_min 0.0767 _platon_squeeze_details ; ; _refine_diff_density_max 0.724 _refine_diff_density_min -0.782 _refine_diff_density_rms 0.095 _refine_ls_extinction_coef 0.00008(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 362 _refine_ls_number_reflns 4956 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0427 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1377 _refine_ls_wR_factor_ref 0.1447 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4310 _reflns_number_total 4956 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 2 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7240573 _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 0.266 _shelx_estimated_absorpt_t_max 0.596 _shelx_res_file ; s.res created by SHELXL-2014/7 TITL 2 in C2/c CELL 1.54178 16.1586 13.6399 24.0329 90.000 95.622 90.000 ZERR 8.00 0.0006 0.0006 0.0008 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O Cd UNIT 208 152 56 64 8 L.S. 40 BOND acta SIZE 0.08 0.12 0.25 FMAP 2 PLAN 20 WGHT 0.100000 EXTI 0.000078 FVAR 0.92214 CD1 5 0.367471 0.254844 0.475831 11.00000 0.01968 0.02147 = 0.02265 -0.00234 -0.00169 0.00306 N1 3 0.291895 0.183091 0.400483 11.00000 0.02574 0.02458 = 0.02199 -0.00235 -0.00427 0.00471 O1 4 0.498396 0.267768 0.442800 11.00000 0.02668 0.03099 = 0.04417 -0.00300 0.00236 0.00829 N5 3 0.106981 0.076077 0.229037 11.00000 0.03339 0.02617 = 0.02378 -0.00453 -0.00461 -0.00048 C16 1 0.063801 0.018210 0.191656 11.00000 0.03108 0.02717 = 0.02031 -0.00250 0.00003 -0.00066 C15 1 0.245307 0.032704 0.357424 11.00000 0.04881 0.02281 = 0.03222 -0.00177 -0.01400 0.00527 AFIX 43 H15A 2 0.245085 -0.035468 0.358085 11.00000 -1.20000 AFIX 0 C14 1 0.013714 0.068012 0.144426 11.00000 0.02734 0.02804 = 0.02483 -0.00062 -0.00031 0.00036 N6 3 0.062230 -0.079770 0.192020 11.00000 0.03052 0.02543 = 0.02390 0.00008 -0.00279 -0.00241 C13 1 0.202954 0.186006 0.314279 11.00000 0.02658 0.02693 = 0.02593 0.00412 -0.00416 0.00314 AFIX 43 H13A 2 0.174513 0.222161 0.285680 11.00000 -1.20000 AFIX 0 N4 3 0.154442 -0.070275 0.275104 11.00000 0.03550 0.02591 = 0.02361 -0.00035 -0.00515 -0.00107 C12 1 -0.014253 0.016756 0.096227 11.00000 0.03654 0.02272 = 0.02583 0.00090 -0.00533 0.00198 AFIX 43 H12A 2 -0.003181 -0.049777 0.092872 11.00000 -1.20000 AFIX 0 C11 1 0.200764 0.083535 0.314135 11.00000 0.03391 0.02519 = 0.02205 -0.00169 -0.00390 0.00253 C10 1 0.151236 0.027580 0.269879 11.00000 0.02945 0.02403 = 0.02569 0.00114 -0.00487 0.00088 C9 1 0.289826 0.085160 0.399367 11.00000 0.03555 0.02420 = 0.02699 0.00157 -0.01251 0.00533 AFIX 43 H9A 2 0.319718 0.050852 0.428136 11.00000 -1.20000 AFIX 0 C8 1 -0.005834 0.166534 0.148090 11.00000 0.03171 0.03229 = 0.02315 -0.00314 -0.00101 0.00159 AFIX 43 H8A 2 0.011296 0.202471 0.180041 11.00000 -1.20000 AFIX 0 C7 1 0.110176 -0.228044 0.240176 11.00000 0.03497 0.02197 = 0.02171 -0.00113 0.00234 -0.00233 C6 1 0.109047 -0.119916 0.235209 11.00000 0.03134 0.01876 = 0.02104 -0.00125 -0.00103 0.00021 C5 1 0.150191 -0.272582 0.287145 11.00000 0.05178 0.03018 = 0.02546 -0.00001 -0.00520 0.00390 AFIX 43 H5A 2 0.176636 -0.234961 0.315876 11.00000 -1.20000 AFIX 0 C4 1 0.249082 0.231863 0.358617 11.00000 0.02564 0.01697 = 0.02961 -0.00354 0.00055 0.00154 AFIX 43 H4A 2 0.250355 0.300020 0.359317 11.00000 -1.20000 AFIX 0 C3 1 0.071329 -0.287633 0.198228 11.00000 0.03494 0.03037 = 0.02586 0.00031 0.00205 -0.00583 AFIX 43 H3A 2 0.042987 -0.260500 0.166350 11.00000 -1.20000 AFIX 0 N3 3 0.114626 -0.431667 0.250842 11.00000 0.06033 0.03118 = 0.03996 0.00285 0.00611 -0.00021 C2 1 0.150275 -0.373698 0.290721 11.00000 0.05971 0.03523 = 0.03646 0.00860 -0.00379 0.00770 AFIX 43 H2A 2 0.176652 -0.402719 0.322702 11.00000 -1.20000 AFIX 0 C1 1 0.076163 -0.388789 0.205405 11.00000 0.05802 0.02760 = 0.03650 -0.00715 0.00999 -0.00897 AFIX 43 H1A 2 0.051346 -0.428641 0.177121 11.00000 -1.20000 AFIX 0 O6 4 0.880301 0.242430 0.428368 11.00000 0.03053 0.04054 = 0.09357 -0.00584 0.02149 -0.00245 N7 3 0.807745 0.267942 0.427832 11.00000 0.03051 0.02434 = 0.03516 -0.00157 0.00485 -0.00142 O5 4 0.786114 0.353258 0.426689 11.00000 0.04213 0.02448 = 0.05830 0.01552 -0.00360 -0.00248 O2 4 0.468035 0.120114 0.471130 11.00000 0.02511 0.05245 = 0.09507 0.03911 0.01649 0.00608 C25 1 0.663850 0.220084 0.437924 11.00000 0.02092 0.02041 = 0.02403 0.00819 0.00370 0.00643 AFIX 43 H25A 2 0.648111 0.285484 0.433923 11.00000 -1.20000 AFIX 0 C24 1 0.605877 0.147447 0.447781 11.00000 0.01828 0.03166 = 0.02445 0.00142 0.00181 0.00536 C23 1 0.630213 0.050242 0.453576 11.00000 0.02309 0.02735 = 0.02193 0.00061 -0.00137 0.00035 AFIX 43 H23A 2 0.591657 0.002660 0.461164 11.00000 -1.20000 AFIX 0 C22 1 0.745758 0.191372 0.434301 11.00000 0.01985 0.01916 = 0.02719 0.00175 -0.00072 -0.00122 C20 1 0.517431 0.180827 0.454164 11.00000 0.02342 0.03851 = 0.02677 0.00430 -0.00080 0.00409 C30 1 0.770537 0.094454 0.438819 11.00000 0.02023 0.02452 = 0.02803 0.00034 0.00238 0.00518 AFIX 43 H30A 2 0.825563 0.077179 0.435684 11.00000 -1.20000 AFIX 0 C31 1 0.712230 0.023587 0.448072 11.00000 0.02540 0.02260 = 0.01978 0.00000 -0.00066 0.00159 C33 1 -0.051658 0.210301 0.102850 11.00000 0.02992 0.03279 = 0.02416 -0.00205 0.00383 0.00094 AFIX 43 H33A 2 -0.064983 0.276352 0.105532 11.00000 -1.20000 AFIX 0 C34 1 -0.058957 0.067327 0.053424 11.00000 0.02865 0.02952 = 0.02666 -0.00478 -0.00600 0.00134 AFIX 43 H34A 2 -0.077129 0.032934 0.021105 11.00000 -1.20000 AFIX 0 N2 3 -0.077735 0.162849 0.055613 11.00000 0.02672 0.02476 = 0.02483 0.00380 -0.00134 0.00275 C28 1 0.741325 -0.082454 0.455096 11.00000 0.03509 0.02313 = 0.01632 -0.00287 -0.00183 0.00168 O4 4 0.816420 -0.097100 0.447468 11.00000 0.02676 0.02533 = 0.04303 -0.00462 -0.00489 0.00481 O3 4 0.690876 -0.145042 0.467226 11.00000 0.05370 0.02150 = 0.03394 -0.00067 0.01484 -0.00231 HKLF 4 REM 2 in C2/c REM R1 = 0.0427 for 4310 Fo > 4sig(Fo) and 0.0494 for all 4956 data REM 362 parameters refined using 0 restraints END WGHT 0.0465 15.0910 REM Highest difference peak 0.724, deepest hole -0.782, 1-sigma level 0.095 Q1 1 0.6071 0.2652 0.4284 11.00000 0.05 0.72 Q2 1 0.3062 0.2608 0.4827 11.00000 0.05 0.61 Q3 1 0.8582 0.2557 0.3873 11.00000 0.05 0.57 Q4 1 0.3449 0.1645 0.4814 11.00000 0.05 0.54 Q5 1 0.3971 0.3370 0.4619 11.00000 0.05 0.49 Q6 1 0.3895 0.2190 0.5175 11.00000 0.05 0.47 Q7 1 0.4040 0.1768 0.4528 11.00000 0.05 0.43 Q8 1 0.5728 0.1599 0.4509 11.00000 0.05 0.42 Q9 1 0.4393 0.2582 0.4644 11.00000 0.05 0.41 Q10 1 0.7910 0.3167 0.3912 11.00000 0.05 0.39 Q11 1 0.1056 -0.1714 0.2362 11.00000 0.05 0.39 Q12 1 0.6278 0.1704 0.4418 11.00000 0.05 0.39 Q13 1 0.7511 0.1454 0.4305 11.00000 0.05 0.38 Q14 1 0.3524 0.2943 0.4430 11.00000 0.05 0.38 Q15 1 0.0863 -0.2550 0.2213 11.00000 0.05 0.37 Q16 1 0.7369 -0.1671 0.5164 11.00000 0.05 0.36 Q17 1 0.7500 -0.2500 0.5000 10.50000 0.05 0.36 Q18 1 0.1298 -0.2497 0.2572 11.00000 0.05 0.35 Q19 1 0.1492 -0.0150 0.2778 11.00000 0.05 0.34 Q20 1 0.6448 -0.1432 0.4785 11.00000 0.05 0.34 ; _shelx_res_checksum 5683 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.36747(2) 0.25484(2) 0.47583(2) 0.02151(15) Uani 1 1 d . . . . . N1 N 0.2919(2) 0.1831(3) 0.40048(13) 0.0245(7) Uani 1 1 d . . . . . O1 O 0.4984(2) 0.2678(2) 0.44280(15) 0.0340(7) Uani 1 1 d . . . . . N5 N 0.1070(2) 0.0761(3) 0.22904(13) 0.0283(8) Uani 1 1 d . . . . . C16 C 0.0638(3) 0.0182(3) 0.19166(16) 0.0264(9) Uani 1 1 d . . . . . C15 C 0.2453(3) 0.0327(3) 0.35742(18) 0.0358(11) Uani 1 1 d . . . . . H15A H 0.2451 -0.0355 0.3581 0.043 Uiso 1 1 calc R U . . . C14 C 0.0137(3) 0.0680(3) 0.14443(17) 0.0269(9) Uani 1 1 d . . . . . N6 N 0.0622(2) -0.0798(3) 0.19202(14) 0.0270(8) Uani 1 1 d . . . . . C13 C 0.2030(3) 0.1860(3) 0.31428(17) 0.0269(8) Uani 1 1 d . . . . . H13A H 0.1745 0.2222 0.2857 0.032 Uiso 1 1 calc R U . . . N4 N 0.1544(2) -0.0703(3) 0.27510(14) 0.0289(8) Uani 1 1 d . . . . . C12 C -0.0143(3) 0.0168(3) 0.09623(17) 0.0289(9) Uani 1 1 d . . . . . H12A H -0.0032 -0.0498 0.0929 0.035 Uiso 1 1 calc R U . . . C11 C 0.2008(3) 0.0835(3) 0.31414(17) 0.0275(9) Uani 1 1 d . . . . . C10 C 0.1512(3) 0.0276(3) 0.26988(17) 0.0269(9) Uani 1 1 d . . . . . C9 C 0.2898(3) 0.0852(3) 0.39937(17) 0.0299(9) Uani 1 1 d . . . . . H9A H 0.3197 0.0509 0.4281 0.036 Uiso 1 1 calc R U . . . C8 C -0.0058(3) 0.1665(3) 0.14809(17) 0.0293(9) Uani 1 1 d . . . . . H8A H 0.0113 0.2025 0.1800 0.035 Uiso 1 1 calc R U . . . C7 C 0.1102(3) -0.2280(3) 0.24018(18) 0.0262(9) Uani 1 1 d . . . . . C6 C 0.1090(3) -0.1199(3) 0.23521(16) 0.0239(8) Uani 1 1 d . . . . . C5 C 0.1502(3) -0.2726(3) 0.2871(2) 0.0364(11) Uani 1 1 d . . . . . H5A H 0.1766 -0.2350 0.3159 0.044 Uiso 1 1 calc R U . . . C4 C 0.2491(3) 0.2319(3) 0.35862(19) 0.0242(8) Uani 1 1 d . . . . . H4A H 0.2504 0.3000 0.3593 0.029 Uiso 1 1 calc R U . . . C3 C 0.0713(3) -0.2876(3) 0.19823(18) 0.0305(9) Uani 1 1 d . . . . . H3A H 0.0430 -0.2605 0.1663 0.037 Uiso 1 1 calc R U . . . N3 N 0.1146(3) -0.4317(3) 0.25084(18) 0.0437(10) Uani 1 1 d . . . . . C2 C 0.1503(4) -0.3737(4) 0.2907(2) 0.0444(12) Uani 1 1 d . . . . . H2A H 0.1767 -0.4027 0.3227 0.053 Uiso 1 1 calc R U . . . C1 C 0.0762(3) -0.3888(3) 0.2054(2) 0.0404(11) Uani 1 1 d . . . . . H1A H 0.0513 -0.4286 0.1771 0.048 Uiso 1 1 calc R U . . . O6 O 0.8803(3) 0.2424(3) 0.4284(2) 0.0539(12) Uani 1 1 d . . . . . N7 N 0.8077(3) 0.2679(3) 0.42783(17) 0.0299(8) Uani 1 1 d . . . . . O5 O 0.7861(2) 0.3533(2) 0.42669(15) 0.0422(8) Uani 1 1 d . . . . . O2 O 0.4680(2) 0.1201(3) 0.47113(18) 0.0568(11) Uani 1 1 d . . . . . C25 C 0.6638(2) 0.2201(3) 0.43792(16) 0.0217(8) Uani 1 1 d . . . . . H25A H 0.6481 0.2855 0.4339 0.026 Uiso 1 1 calc R U . . . C24 C 0.6059(2) 0.1474(3) 0.44778(16) 0.0248(8) Uani 1 1 d . . . . . C23 C 0.6302(2) 0.0502(3) 0.45358(16) 0.0244(8) Uani 1 1 d . . . . . H23A H 0.5917 0.0027 0.4612 0.029 Uiso 1 1 calc R U . . . C22 C 0.7458(2) 0.1914(3) 0.43430(16) 0.0223(8) Uani 1 1 d . . . . . C20 C 0.5174(3) 0.1808(3) 0.45416(17) 0.0298(9) Uani 1 1 d . . . . . C30 C 0.7705(2) 0.0945(3) 0.43882(16) 0.0243(8) Uani 1 1 d . . . . . H30A H 0.8256 0.0772 0.4357 0.029 Uiso 1 1 calc R U . . . C31 C 0.7122(2) 0.0236(3) 0.44807(15) 0.0228(8) Uani 1 1 d . . . . . C33 C -0.0517(3) 0.2103(3) 0.10285(17) 0.0289(9) Uani 1 1 d . . . . . H33A H -0.0650 0.2764 0.1055 0.035 Uiso 1 1 calc R U . . . C34 C -0.0590(3) 0.0673(3) 0.05342(18) 0.0289(9) Uani 1 1 d . . . . . H34A H -0.0771 0.0329 0.0211 0.035 Uiso 1 1 calc R U . . . N2 N -0.0777(2) 0.1628(3) 0.05561(14) 0.0257(7) Uani 1 1 d . . . . . C28 C 0.7413(3) -0.0825(3) 0.45510(15) 0.0251(8) Uani 1 1 d . . . . . O4 O 0.81642(18) -0.0971(2) 0.44747(13) 0.0323(7) Uani 1 1 d . . . . . O3 O 0.6909(2) -0.1450(2) 0.46723(13) 0.0357(7) 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 Cd1 0.0197(2) 0.0215(2) 0.0226(2) -0.00234(10) -0.00169(13) 0.00306(10) N1 0.0257(17) 0.0246(18) 0.0220(16) -0.0023(13) -0.0043(13) 0.0047(14) O1 0.0267(16) 0.0310(16) 0.044(2) -0.0030(14) 0.0024(14) 0.0083(13) N5 0.0334(18) 0.0262(19) 0.0238(17) -0.0045(13) -0.0046(14) -0.0005(15) C16 0.031(2) 0.027(2) 0.0203(19) -0.0025(16) 0.0000(16) -0.0007(17) C15 0.049(3) 0.023(2) 0.032(2) -0.0018(18) -0.014(2) 0.005(2) C14 0.027(2) 0.028(2) 0.025(2) -0.0006(16) -0.0003(16) 0.0004(17) N6 0.0305(18) 0.0254(18) 0.0239(17) 0.0001(14) -0.0028(14) -0.0024(15) C13 0.0266(19) 0.027(2) 0.026(2) 0.0041(17) -0.0042(16) 0.0031(17) N4 0.0355(19) 0.0259(19) 0.0236(18) -0.0004(14) -0.0051(15) -0.0011(16) C12 0.037(2) 0.023(2) 0.026(2) 0.0009(16) -0.0053(17) 0.0020(18) C11 0.034(2) 0.025(2) 0.0220(19) -0.0017(16) -0.0039(16) 0.0025(18) C10 0.029(2) 0.024(2) 0.026(2) 0.0011(16) -0.0049(16) 0.0009(17) C9 0.036(2) 0.024(2) 0.027(2) 0.0016(17) -0.0125(17) 0.0053(18) C8 0.032(2) 0.032(2) 0.023(2) -0.0031(17) -0.0010(16) 0.0016(18) C7 0.035(2) 0.022(2) 0.022(2) -0.0011(17) 0.0023(17) -0.0023(18) C6 0.031(2) 0.019(2) 0.0210(18) -0.0013(15) -0.0010(15) 0.0002(16) C5 0.052(3) 0.030(2) 0.025(2) 0.0000(19) -0.005(2) 0.004(2) C4 0.026(2) 0.0170(18) 0.030(2) -0.0035(16) 0.0006(17) 0.0015(16) C3 0.035(2) 0.030(2) 0.026(2) 0.0003(18) 0.0021(18) -0.0058(19) N3 0.060(3) 0.031(2) 0.040(2) 0.0028(18) 0.006(2) 0.000(2) C2 0.060(3) 0.035(3) 0.036(3) 0.009(2) -0.004(2) 0.008(2) C1 0.058(3) 0.028(2) 0.037(3) -0.007(2) 0.010(2) -0.009(2) O6 0.031(2) 0.041(2) 0.094(4) -0.0058(18) 0.021(2) -0.0024(15) N7 0.031(2) 0.0243(18) 0.035(2) -0.0016(15) 0.0049(16) -0.0014(15) O5 0.0421(19) 0.0245(17) 0.058(2) 0.0155(15) -0.0036(16) -0.0025(14) O2 0.0251(17) 0.052(2) 0.095(3) 0.039(2) 0.0165(18) 0.0061(16) C25 0.0209(19) 0.0204(19) 0.0240(19) 0.0082(15) 0.0037(15) 0.0064(16) C24 0.0183(18) 0.032(2) 0.0244(19) 0.0014(16) 0.0018(15) 0.0054(16) C23 0.0231(19) 0.027(2) 0.0219(18) 0.0006(16) -0.0014(15) 0.0003(16) C22 0.0199(18) 0.0192(19) 0.027(2) 0.0018(15) -0.0007(15) -0.0012(15) C20 0.023(2) 0.039(2) 0.027(2) 0.0043(18) -0.0008(17) 0.0041(18) C30 0.0202(18) 0.025(2) 0.028(2) 0.0003(16) 0.0024(15) 0.0052(16) C31 0.0254(19) 0.023(2) 0.0198(18) 0.0000(15) -0.0007(15) 0.0016(16) C33 0.030(2) 0.033(2) 0.024(2) -0.0021(17) 0.0038(17) 0.0009(19) C34 0.029(2) 0.030(2) 0.027(2) -0.0048(17) -0.0060(16) 0.0013(18) N2 0.0267(17) 0.0248(18) 0.0248(17) 0.0038(14) -0.0013(13) 0.0027(14) C28 0.035(2) 0.023(2) 0.0163(17) -0.0029(15) -0.0018(15) 0.0017(17) O4 0.0268(15) 0.0253(16) 0.0430(17) -0.0046(13) -0.0049(13) 0.0048(12) O3 0.054(2) 0.0215(15) 0.0339(17) -0.0007(12) 0.0148(15) -0.0023(14) 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 O4 Cd1 O3 127.16(12) 3_455 5_656 ? O4 Cd1 N1 89.59(11) 3_455 . ? O3 Cd1 N1 88.53(12) 5_656 . ? O4 Cd1 N2 85.15(12) 3_455 8_556 ? O3 Cd1 N2 88.21(12) 5_656 8_556 ? N1 Cd1 N2 170.34(12) . 8_556 ? O4 Cd1 O1 98.38(11) 3_455 . ? O3 Cd1 O1 133.67(12) 5_656 . ? N1 Cd1 O1 101.13(12) . . ? N2 Cd1 O1 87.67(12) 8_556 . ? O4 Cd1 O2 151.09(11) 3_455 . ? O3 Cd1 O2 81.47(11) 5_656 . ? N1 Cd1 O2 87.03(13) . . ? N2 Cd1 O2 101.47(14) 8_556 . ? O1 Cd1 O2 54.39(11) . . ? O4 Cd1 C20 125.37(13) 3_455 . ? O3 Cd1 C20 107.32(12) 5_656 . ? N1 Cd1 C20 96.05(12) . . ? N2 Cd1 C20 93.60(13) 8_556 . ? O1 Cd1 C20 27.24(12) . . ? O2 Cd1 C20 27.23(12) . . ? C9 N1 C4 118.1(3) . . ? C9 N1 Cd1 116.8(3) . . ? C4 N1 Cd1 125.1(3) . . ? C20 O1 Cd1 93.8(3) . . ? C10 N5 C16 114.1(4) . . ? N6 C16 N5 126.4(4) . . ? N6 C16 C14 116.8(4) . . ? N5 C16 C14 116.8(4) . . ? C9 C15 C11 118.9(4) . . ? C8 C14 C12 118.9(4) . . ? C8 C14 C16 120.2(4) . . ? C12 C14 C16 120.9(4) . . ? C16 N6 C6 113.8(4) . . ? C4 C13 C11 117.6(4) . . ? C6 N4 C10 115.1(4) . . ? C34 C12 C14 118.2(4) . . ? C15 C11 C13 119.0(4) . . ? C15 C11 C10 119.0(4) . . ? C13 C11 C10 122.0(4) . . ? N5 C10 N4 125.2(4) . . ? N5 C10 C11 119.2(4) . . ? N4 C10 C11 115.7(4) . . ? N1 C9 C15 122.9(4) . . ? C14 C8 C33 118.3(4) . . ? C5 C7 C3 118.3(4) . . ? C5 C7 C6 120.3(4) . . ? C3 C7 C6 121.4(4) . . ? N4 C6 N6 125.3(4) . . ? N4 C6 C7 116.5(4) . . ? N6 C6 C7 118.1(4) . . ? C2 C5 C7 119.1(5) . . ? N1 C4 C13 123.5(4) . . ? C1 C3 C7 118.2(4) . . ? C2 N3 C1 117.6(4) . . ? N3 C2 C5 123.4(5) . . ? N3 C1 C3 123.4(5) . . ? O5 N7 O6 123.1(4) . . ? O5 N7 C22 119.1(4) . . ? O6 N7 C22 117.4(4) . . ? C20 O2 Cd1 88.0(3) . . ? C22 C25 C24 117.9(4) . . ? C23 C24 C25 120.4(4) . . ? C23 C24 C20 122.4(4) . . ? C25 C24 C20 117.1(4) . . ? C24 C23 C31 120.2(4) . . ? C30 C22 C25 122.3(4) . . ? C30 C22 N7 119.6(4) . . ? C25 C22 N7 118.0(4) . . ? O2 C20 O1 123.4(4) . . ? O2 C20 C24 118.2(4) . . ? O1 C20 C24 118.4(4) . . ? O2 C20 Cd1 64.7(2) . . ? O1 C20 Cd1 59.0(2) . . ? C24 C20 Cd1 173.0(3) . . ? C22 C30 C31 119.0(4) . . ? C30 C31 C23 120.2(4) . . ? C30 C31 C28 118.2(3) . . ? C23 C31 C28 121.5(4) . . ? N2 C33 C8 123.7(4) . . ? N2 C34 C12 124.0(4) . . ? C33 N2 C34 116.7(4) . . ? C33 N2 Cd1 122.0(3) . 8_455 ? C34 N2 Cd1 120.5(3) . 8_455 ? O3 C28 O4 126.3(4) . . ? O3 C28 C31 118.6(4) . . ? O4 C28 C31 115.1(4) . . ? C28 O4 Cd1 115.2(3) . 3_545 ? C28 O3 Cd1 155.8(3) . 5_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 Cd1 O4 2.261(3) 3_455 ? Cd1 O3 2.293(3) 5_656 ? Cd1 N1 2.301(3) . ? Cd1 N2 2.321(3) 8_556 ? Cd1 O1 2.338(3) . ? Cd1 O2 2.463(4) . ? Cd1 C20 2.722(4) . ? N1 C9 1.336(5) . ? N1 C4 1.341(5) . ? O1 C20 1.249(5) . ? N5 C10 1.332(5) . ? N5 C16 1.339(5) . ? C16 N6 1.337(5) . ? C16 C14 1.492(6) . ? C15 C9 1.380(6) . ? C15 C11 1.391(6) . ? C14 C8 1.385(6) . ? C14 C12 1.390(6) . ? N6 C6 1.340(5) . ? C13 C4 1.388(6) . ? C13 C11 1.398(6) . ? N4 C6 1.333(5) . ? N4 C10 1.341(5) . ? C12 C34 1.382(6) . ? C11 C10 1.479(5) . ? C8 C33 1.389(6) . ? C7 C5 1.385(6) . ? C7 C3 1.395(6) . ? C7 C6 1.480(6) . ? C5 C2 1.382(6) . ? C3 C1 1.392(6) . ? N3 C2 1.329(7) . ? N3 C1 1.337(7) . ? O6 N7 1.222(6) . ? N7 O5 1.215(5) . ? N7 C22 1.466(5) . ? O2 C20 1.246(5) . ? C25 C22 1.391(5) . ? C25 C24 1.400(6) . ? C24 C23 1.386(6) . ? C24 C20 1.522(5) . ? C23 C31 1.393(5) . ? C22 C30 1.382(5) . ? C30 C31 1.383(6) . ? C31 C28 1.525(5) . ? C33 N2 1.338(5) . ? C34 N2 1.340(5) . ? N2 Cd1 2.321(3) 8_455 ? C28 O3 1.235(5) . ? C28 O4 1.261(5) . ? O4 Cd1 2.261(3) 3_545 ? O3 Cd1 2.293(3) 5_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 0.500 0.113 0.750 158 39 ' ' 2 0.000 0.387 0.250 158 39 ' ' 3 0.000 0.613 0.750 158 39 ' ' 4 0.500 0.887 0.250 158 39 ' '