#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240572.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_7240572 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 H22 Cd N6 O6' _chemical_formula_weight 638.90 _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 96.2450(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.9688(12) _cell_length_b 13.5758(11) _cell_length_c 24.2054(19) _cell_measurement_reflns_used 2599 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.95 _cell_measurement_theta_min 2.20 _cell_volume 5216.3(7) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.975 _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 0.0434 _diffrn_reflns_av_unetI/netI 0.0648 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 15691 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.736 _diffrn_reflns_theta_min 2.508 _exptl_absorpt_coefficient_mu 0.892 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.627 _exptl_crystal_description block _exptl_crystal_F_000 2576 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.120 _platon_squeeze_details ; ; _refine_diff_density_max 0.399 _refine_diff_density_min -0.505 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.826 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 5991 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.826 _refine_ls_R_factor_all 0.0773 _refine_ls_R_factor_gt 0.0435 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+5.3310P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1106 _refine_ls_wR_factor_ref 0.1263 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3834 _reflns_number_total 5991 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 3_CCDC1 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7240572 _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 0.828 _shelx_estimated_absorpt_t_max 0.900 _shelx_res_file ; b.res created by SHELXL-2014/7 TITL a in C2/c CELL 0.71073 15.9688 13.5758 24.2054 90.000 96.245 90.000 ZERR 8.00 0.0012 0.0011 0.0019 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CD UNIT 216 176 48 48 8 TEMP 23.000 L.S. 40 omit 0 0 2 omit -1 1 1 omit 1 1 0 size 0.12 0.15 0.22 BOND acta FMAP 2 PLAN 20 WGHT 0.081100 5.330997 FVAR 0.27921 CD1 5 0.129395 0.246698 0.021151 11.00000 0.02200 0.02132 = 0.03068 -0.00345 -0.00366 0.00498 N1 3 0.207932 0.325546 0.094805 11.00000 0.03276 0.03256 = 0.03064 -0.00599 -0.00164 0.00556 N6 3 0.344773 0.581844 0.221764 11.00000 0.04053 0.03004 = 0.03123 -0.00344 -0.00849 0.00086 C15 1 0.298581 0.427298 0.180502 11.00000 0.02934 0.03174 = 0.02703 -0.00723 -0.00593 0.00015 O1 4 0.182417 0.100804 0.050066 11.00000 0.03389 0.02450 = 0.06085 -0.00196 -0.01141 0.01131 C12 1 0.432413 0.488510 0.306317 11.00000 0.02611 0.03858 = 0.02740 -0.00241 -0.00091 -0.00185 N5 3 0.390181 0.432188 0.267179 11.00000 0.03823 0.03583 = 0.03382 -0.00417 -0.01250 0.00139 C25 1 0.481262 0.436455 0.353141 11.00000 0.02833 0.03222 = 0.02868 0.00237 -0.00197 -0.00077 C14 1 0.255822 0.477073 0.136441 11.00000 0.05670 0.02911 = 0.03517 -0.00329 -0.01368 0.00289 AFIX 43 H14A 2 0.256718 0.545509 0.134894 11.00000 -1.20000 AFIX 0 N4 3 0.434623 0.586950 0.306342 11.00000 0.04121 0.03141 = 0.02831 0.00283 -0.00740 -0.00187 C16 1 0.296288 0.325523 0.180989 11.00000 0.03552 0.03094 = 0.03145 -0.00331 -0.00678 0.00719 AFIX 43 H16A 2 0.325655 0.290060 0.209736 11.00000 -1.20000 AFIX 0 C1 1 0.258762 0.082507 0.045823 11.00000 0.04000 0.02237 = 0.02275 -0.00367 -0.00544 0.00541 C26 1 0.512800 0.486941 0.401026 11.00000 0.04255 0.02327 = 0.03766 -0.00565 -0.00817 0.00502 AFIX 43 H26A 2 0.504613 0.554460 0.404088 11.00000 -1.20000 AFIX 0 C17 1 0.249553 0.278009 0.137955 11.00000 0.03100 0.03152 = 0.03627 -0.00479 -0.00204 0.00289 AFIX 43 H17A 2 0.246656 0.209615 0.138802 11.00000 -1.20000 AFIX 0 C24 1 0.495847 0.336239 0.350598 11.00000 0.03991 0.03361 = 0.02916 -0.00333 -0.00243 -0.00179 AFIX 43 H24A 2 0.475129 0.300191 0.319398 11.00000 -1.20000 AFIX 0 C10 1 0.347388 0.484474 0.225768 11.00000 0.03000 0.03398 = 0.02875 -0.00058 -0.00395 0.00370 C2 1 0.284592 -0.024422 0.053730 11.00000 0.02963 0.02358 = 0.02606 0.00006 0.00073 0.00672 C13 1 0.211731 0.422935 0.094756 11.00000 0.05126 0.03093 = 0.03184 -0.00374 -0.01069 0.00728 AFIX 43 H13A 2 0.183124 0.456631 0.065007 11.00000 -1.20000 AFIX 0 C19 1 0.430187 0.795285 0.303417 11.00000 0.04405 0.03583 = 0.03163 0.00018 -0.00257 -0.00511 AFIX 43 H19A 2 0.459504 0.765522 0.334294 11.00000 -1.20000 AFIX 0 C7 1 0.225667 -0.094279 0.065607 11.00000 0.02448 0.03213 = 0.03970 -0.00180 0.00324 0.00874 AFIX 43 H7A 2 0.170838 -0.074236 0.069214 11.00000 -1.20000 AFIX 0 C11 1 0.390125 0.630477 0.262889 11.00000 0.03203 0.03242 = 0.02583 -0.00418 -0.00231 -0.00145 C20 1 0.389103 0.738559 0.261009 11.00000 0.03986 0.03504 = 0.02283 -0.00404 0.00186 -0.00178 N2 3 0.386573 0.944002 0.255752 11.00000 0.07323 0.03559 = 0.05688 0.00137 0.01025 -0.00451 C21 1 0.347027 0.788239 0.215733 11.00000 0.05607 0.04008 = 0.03532 -0.00077 -0.00816 0.00132 AFIX 43 H21A 2 0.318511 0.753259 0.186455 11.00000 -1.20000 AFIX 0 C22 1 0.348210 0.889516 0.214900 11.00000 0.07796 0.03883 = 0.04870 0.00660 -0.00254 -0.00253 AFIX 43 H22A 2 0.320738 0.921586 0.184153 11.00000 -1.20000 AFIX 0 C18 1 0.426744 0.895755 0.298944 11.00000 0.06211 0.03473 = 0.04244 -0.00458 0.00009 -0.00877 AFIX 43 H18A 2 0.454091 0.932816 0.327786 11.00000 -1.20000 AFIX 0 O2 4 0.313211 0.143858 0.036142 11.00000 0.05847 0.02688 = 0.04604 0.00291 0.01671 0.00351 C3 1 0.366847 -0.054880 0.047596 11.00000 0.02474 0.02623 = 0.03041 0.00456 -0.00187 0.00252 AFIX 43 H3A 2 0.406899 -0.009066 0.039245 11.00000 -1.20000 AFIX 0 C23 1 0.541721 0.290341 0.395148 11.00000 0.03841 0.02903 = 0.03636 -0.00396 0.00103 -0.00043 AFIX 43 H23A 2 0.552519 0.223254 0.392716 11.00000 -1.20000 AFIX 0 C27 1 0.556161 0.435087 0.443562 11.00000 0.04608 0.03499 = 0.03198 -0.00738 -0.01310 0.00691 AFIX 43 H27A 2 0.576312 0.468994 0.475666 11.00000 -1.20000 AFIX 0 N3 3 0.571054 0.337883 0.441284 11.00000 0.03195 0.03075 = 0.03099 0.00258 -0.00009 0.00165 C4 1 0.388470 -0.153369 0.053989 11.00000 0.02523 0.02967 = 0.02675 0.00144 0.00143 0.00683 C5 1 0.328641 -0.222363 0.066354 11.00000 0.03616 0.02093 = 0.03068 0.00592 0.00495 0.00948 AFIX 43 H5A 2 0.343692 -0.288310 0.070710 11.00000 -1.20000 AFIX 0 C6 1 0.246254 -0.193149 0.072248 11.00000 0.03039 0.03256 = 0.02974 0.00496 0.00360 0.00397 C9 1 0.180304 -0.267767 0.083968 11.00000 0.03267 0.04125 = 0.06138 0.01077 0.00693 -0.00189 AFIX 33 H9A 2 0.205346 -0.332074 0.087328 11.00000 -1.50000 H9B 2 0.157997 -0.250970 0.118007 11.00000 -1.50000 H9C 2 0.135647 -0.267691 0.054019 11.00000 -1.50000 AFIX 0 C8 1 0.475902 -0.189104 0.045015 11.00000 0.02666 0.02919 = 0.02773 0.00206 -0.00404 0.01161 O4 4 0.496458 -0.275191 0.057141 11.00000 0.03549 0.03386 = 0.06115 0.01407 0.01543 0.01633 O3 4 0.524174 -0.131199 0.024292 11.00000 0.02697 0.04066 = 0.12659 0.03213 0.02213 0.01162 HKLF 4 REM a in C2/c REM R1 = 0.0435 for 3834 Fo > 4sig(Fo) and 0.0773 for all 5991 data REM 343 parameters refined using 0 restraints END WGHT 0.0538 0.0000 REM Highest difference peak 0.399, deepest hole -0.505, 1-sigma level 0.093 Q1 1 0.1963 -0.2636 0.1232 11.00000 0.05 0.40 Q2 1 0.5284 -0.1441 0.0587 11.00000 0.05 0.39 Q3 1 0.4180 0.4574 0.2873 11.00000 0.05 0.37 Q4 1 0.1169 -0.2228 0.0900 11.00000 0.05 0.37 Q5 1 0.3318 -0.0395 0.0652 11.00000 0.05 0.36 Q6 1 0.0720 0.2598 -0.0009 11.00000 0.05 0.35 Q7 1 0.3264 -0.0434 0.0319 11.00000 0.05 0.35 Q8 1 0.0551 -0.2566 0.0178 11.00000 0.05 0.35 Q9 1 0.4964 0.4648 0.3781 11.00000 0.05 0.35 Q10 1 0.2225 0.5805 0.1515 11.00000 0.05 0.34 Q11 1 0.3691 0.9434 0.3596 11.00000 0.05 0.33 Q12 1 0.3520 0.7616 0.2420 11.00000 0.05 0.33 Q13 1 0.3321 1.0047 0.3084 11.00000 0.05 0.32 Q14 1 0.3717 0.4608 0.2777 11.00000 0.05 0.32 Q15 1 0.3469 0.3272 0.2746 11.00000 0.05 0.31 Q16 1 0.3444 0.7567 0.2718 11.00000 0.05 0.31 Q17 1 0.3903 -0.0192 0.0262 11.00000 0.05 0.31 Q18 1 0.3504 0.3993 0.2972 11.00000 0.05 0.31 Q19 1 0.5000 0.8662 0.2500 10.50000 0.05 0.31 Q20 1 0.3936 1.0242 0.2316 11.00000 0.05 0.31 ; _shelx_res_checksum 7902 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 0.12940(2) 0.24670(2) 0.02115(2) 0.02514(11) Uani 1 1 d . . . . . N1 N 0.2079(2) 0.3255(3) 0.09481(14) 0.0324(8) Uani 1 1 d . . . . . N6 N 0.3448(2) 0.5818(3) 0.22176(14) 0.0348(8) Uani 1 1 d . . . . . C15 C 0.2986(3) 0.4273(3) 0.18050(16) 0.0300(9) Uani 1 1 d . . . . . O1 O 0.18242(19) 0.1008(2) 0.05007(13) 0.0410(8) Uani 1 1 d . . . . . C12 C 0.4324(2) 0.4885(3) 0.30632(16) 0.0310(9) Uani 1 1 d . . . . . N5 N 0.3902(2) 0.4322(3) 0.26718(14) 0.0372(9) Uani 1 1 d . . . . . C25 C 0.4813(2) 0.4365(3) 0.35314(16) 0.0301(9) Uani 1 1 d . . . . . C14 C 0.2558(3) 0.4771(3) 0.13644(17) 0.0417(11) Uani 1 1 d . . . . . H14A H 0.2567 0.5455 0.1349 0.050 Uiso 1 1 calc R U . . . N4 N 0.4346(2) 0.5869(3) 0.30634(14) 0.0345(8) Uani 1 1 d . . . . . C16 C 0.2963(3) 0.3255(3) 0.18099(17) 0.0334(10) Uani 1 1 d . . . . . H16A H 0.3257 0.2901 0.2097 0.040 Uiso 1 1 calc R U . . . C1 C 0.2588(3) 0.0825(3) 0.04582(16) 0.0290(9) Uani 1 1 d . . . . . C26 C 0.5128(3) 0.4869(3) 0.40103(17) 0.0354(10) Uani 1 1 d . . . . . H26A H 0.5046 0.5545 0.4041 0.042 Uiso 1 1 calc R U . . . C17 C 0.2496(3) 0.2780(3) 0.13795(18) 0.0333(10) Uani 1 1 d . . . . . H17A H 0.2467 0.2096 0.1388 0.040 Uiso 1 1 calc R U . . . C24 C 0.4958(3) 0.3362(3) 0.35060(17) 0.0347(10) Uani 1 1 d . . . . . H24A H 0.4751 0.3002 0.3194 0.042 Uiso 1 1 calc R U . . . C10 C 0.3474(3) 0.4845(3) 0.22577(16) 0.0314(9) Uani 1 1 d . . . . . C2 C 0.2846(2) -0.0244(3) 0.05373(15) 0.0266(8) Uani 1 1 d . . . . . C13 C 0.2117(3) 0.4229(3) 0.09476(18) 0.0391(11) Uani 1 1 d . . . . . H13A H 0.1831 0.4566 0.0650 0.047 Uiso 1 1 calc R U . . . C19 C 0.4302(3) 0.7953(4) 0.30342(18) 0.0377(11) Uani 1 1 d . . . . . H19A H 0.4595 0.7655 0.3343 0.045 Uiso 1 1 calc R U . . . C7 C 0.2257(3) -0.0943(3) 0.06561(17) 0.0321(9) Uani 1 1 d . . . . . H7A H 0.1708 -0.0742 0.0692 0.039 Uiso 1 1 calc R U . . . C11 C 0.3901(3) 0.6305(3) 0.26289(16) 0.0305(9) Uani 1 1 d . . . . . C20 C 0.3891(3) 0.7386(3) 0.26101(16) 0.0327(10) Uani 1 1 d . . . . . N2 N 0.3866(3) 0.9440(3) 0.25575(19) 0.0550(12) Uani 1 1 d . . . . . C21 C 0.3470(3) 0.7882(4) 0.21573(19) 0.0448(12) Uani 1 1 d . . . . . H21A H 0.3185 0.7533 0.1865 0.054 Uiso 1 1 calc R U . . . C22 C 0.3482(4) 0.8895(4) 0.2149(2) 0.0559(14) Uani 1 1 d . . . . . H22A H 0.3207 0.9216 0.1842 0.067 Uiso 1 1 calc R U . . . C18 C 0.4267(3) 0.8958(4) 0.2989(2) 0.0468(12) Uani 1 1 d . . . . . H18A H 0.4541 0.9328 0.3278 0.056 Uiso 1 1 calc R U . . . O2 O 0.3132(2) 0.1439(2) 0.03614(13) 0.0430(8) Uani 1 1 d . . . . . C3 C 0.3668(2) -0.0549(3) 0.04760(15) 0.0275(9) Uani 1 1 d . . . . . H3A H 0.4069 -0.0091 0.0392 0.033 Uiso 1 1 calc R U . . . C23 C 0.5417(3) 0.2903(3) 0.39515(18) 0.0348(10) Uani 1 1 d . . . . . H23A H 0.5525 0.2233 0.3927 0.042 Uiso 1 1 calc R U . . . C27 C 0.5562(3) 0.4351(3) 0.44356(18) 0.0390(11) Uani 1 1 d . . . . . H27A H 0.5763 0.4690 0.4757 0.047 Uiso 1 1 calc R U . . . N3 N 0.5711(2) 0.3379(3) 0.44128(13) 0.0315(8) Uani 1 1 d . . . . . C4 C 0.3885(2) -0.1534(3) 0.05399(15) 0.0273(9) Uani 1 1 d . . . . . C5 C 0.3286(3) -0.2224(3) 0.06635(17) 0.0292(9) Uani 1 1 d . . . . . H5A H 0.3437 -0.2883 0.0707 0.035 Uiso 1 1 calc R U . . . C6 C 0.2463(3) -0.1931(3) 0.07225(17) 0.0309(9) Uani 1 1 d . . . . . C9 C 0.1803(3) -0.2678(3) 0.0840(2) 0.0450(12) Uani 1 1 d . . . . . H9A H 0.2053 -0.3321 0.0873 0.067 Uiso 1 1 calc R U . . . H9B H 0.1580 -0.2510 0.1180 0.067 Uiso 1 1 calc R U . . . H9C H 0.1356 -0.2677 0.0540 0.067 Uiso 1 1 calc R U . . . C8 C 0.4759(2) -0.1891(3) 0.04502(16) 0.0284(9) Uani 1 1 d . . . . . O4 O 0.4965(2) -0.2752(2) 0.05714(14) 0.0428(8) Uani 1 1 d . . . . . O3 O 0.5242(2) -0.1312(3) 0.02429(18) 0.0637(11) 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 0.02200(16) 0.02132(16) 0.03068(16) -0.00345(14) -0.00366(11) 0.00498(12) N1 0.0328(19) 0.033(2) 0.0306(18) -0.0060(16) -0.0016(15) 0.0056(16) N6 0.041(2) 0.030(2) 0.0312(19) -0.0034(16) -0.0085(16) 0.0009(16) C15 0.029(2) 0.032(2) 0.027(2) -0.0072(18) -0.0059(17) 0.0002(18) O1 0.0339(17) 0.0245(16) 0.061(2) -0.0020(15) -0.0114(15) 0.0113(13) C12 0.026(2) 0.039(3) 0.027(2) -0.0024(19) -0.0009(17) -0.0019(18) N5 0.038(2) 0.036(2) 0.0338(19) -0.0042(16) -0.0125(16) 0.0014(17) C25 0.028(2) 0.032(2) 0.029(2) 0.0024(18) -0.0020(17) -0.0008(18) C14 0.057(3) 0.029(2) 0.035(2) -0.003(2) -0.014(2) 0.003(2) N4 0.041(2) 0.031(2) 0.0283(18) 0.0028(16) -0.0074(16) -0.0019(16) C16 0.036(2) 0.031(2) 0.031(2) -0.0033(19) -0.0068(18) 0.0072(19) C1 0.040(2) 0.022(2) 0.0228(19) -0.0037(16) -0.0054(17) 0.0054(18) C26 0.043(3) 0.023(2) 0.038(2) -0.0056(18) -0.008(2) 0.0050(19) C17 0.031(2) 0.032(2) 0.036(2) -0.0048(18) -0.0020(18) 0.0029(18) C24 0.040(2) 0.034(2) 0.029(2) -0.0033(19) -0.0024(19) -0.002(2) C10 0.030(2) 0.034(2) 0.029(2) -0.0006(18) -0.0040(17) 0.0037(18) C2 0.030(2) 0.024(2) 0.0261(19) 0.0001(16) 0.0007(16) 0.0067(17) C13 0.051(3) 0.031(2) 0.032(2) -0.004(2) -0.011(2) 0.007(2) C19 0.044(3) 0.036(3) 0.032(2) 0.000(2) -0.003(2) -0.005(2) C7 0.024(2) 0.032(2) 0.040(2) -0.0018(19) 0.0032(18) 0.0087(18) C11 0.032(2) 0.032(2) 0.026(2) -0.0042(18) -0.0023(17) -0.0014(18) C20 0.040(2) 0.035(3) 0.0228(19) -0.0040(18) 0.0019(17) -0.0018(19) N2 0.073(3) 0.036(2) 0.057(3) 0.001(2) 0.010(2) -0.005(2) C21 0.056(3) 0.040(3) 0.035(3) -0.001(2) -0.008(2) 0.001(2) C22 0.078(4) 0.039(3) 0.049(3) 0.007(3) -0.003(3) -0.003(3) C18 0.062(3) 0.035(3) 0.042(3) -0.005(2) 0.000(2) -0.009(2) O2 0.058(2) 0.0269(17) 0.0460(18) 0.0029(14) 0.0167(16) 0.0035(15) C3 0.025(2) 0.026(2) 0.030(2) 0.0046(17) -0.0019(16) 0.0025(16) C23 0.038(3) 0.029(2) 0.036(2) -0.0040(19) 0.001(2) -0.0004(19) C27 0.046(3) 0.035(3) 0.032(2) -0.007(2) -0.013(2) 0.007(2) N3 0.0319(18) 0.031(2) 0.0310(18) 0.0026(15) -0.0001(15) 0.0016(16) C4 0.025(2) 0.030(2) 0.027(2) 0.0014(17) 0.0014(16) 0.0068(17) C5 0.036(2) 0.0209(19) 0.031(2) 0.0059(16) 0.0049(18) 0.0095(17) C6 0.030(2) 0.033(2) 0.030(2) 0.0050(18) 0.0036(18) 0.0040(18) C9 0.033(2) 0.041(3) 0.061(3) 0.011(2) 0.007(2) -0.002(2) C8 0.027(2) 0.029(2) 0.028(2) 0.0021(17) -0.0040(17) 0.0116(18) O4 0.0355(17) 0.0339(18) 0.061(2) 0.0141(15) 0.0154(16) 0.0163(14) O3 0.0270(17) 0.041(2) 0.127(3) 0.032(2) 0.022(2) 0.0116(15) 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 O1 Cd1 O2 126.96(12) . 7 ? O1 Cd1 N1 90.77(12) . . ? O2 Cd1 N1 87.00(12) 7 . ? O1 Cd1 N3 85.84(12) . 8_455 ? O2 Cd1 N3 88.16(12) 7 8_455 ? N1 Cd1 N3 170.74(11) . 8_455 ? O1 Cd1 O3 148.87(12) . 3_455 ? O2 Cd1 O3 84.11(11) 7 3_455 ? N1 Cd1 O3 88.77(13) . 3_455 ? N3 Cd1 O3 98.58(13) 8_455 3_455 ? O1 Cd1 O4 95.54(11) . 3_455 ? O2 Cd1 O4 136.74(11) 7 3_455 ? N1 Cd1 O4 101.73(12) . 3_455 ? N3 Cd1 O4 87.19(12) 8_455 3_455 ? O3 Cd1 O4 54.26(11) 3_455 3_455 ? O1 Cd1 C8 122.43(12) . 3_455 ? O2 Cd1 C8 110.46(12) 7 3_455 ? N1 Cd1 C8 96.48(12) . 3_455 ? N3 Cd1 C8 92.60(12) 8_455 3_455 ? O3 Cd1 C8 27.17(12) 3_455 3_455 ? O4 Cd1 C8 27.11(11) 3_455 3_455 ? C13 N1 C17 117.6(4) . . ? C13 N1 Cd1 118.7(3) . . ? C17 N1 Cd1 123.8(3) . . ? C10 N6 C11 115.3(4) . . ? C14 C15 C16 119.0(4) . . ? C14 C15 C10 119.2(4) . . ? C16 C15 C10 121.7(4) . . ? C1 O1 Cd1 119.1(3) . . ? N5 C12 N4 125.6(4) . . ? N5 C12 C25 116.8(4) . . ? N4 C12 C25 117.7(4) . . ? C12 N5 C10 113.5(4) . . ? C24 C25 C26 118.3(4) . . ? C24 C25 C12 120.8(4) . . ? C26 C25 C12 120.9(4) . . ? C13 C14 C15 118.4(4) . . ? C12 N4 C11 115.4(4) . . ? C17 C16 C15 118.4(4) . . ? O2 C1 O1 125.9(4) . . ? O2 C1 C2 118.6(4) . . ? O1 C1 C2 115.5(4) . . ? C27 C26 C25 118.7(4) . . ? N1 C17 C16 123.1(4) . . ? C23 C24 C25 119.1(4) . . ? N6 C10 N5 126.0(4) . . ? N6 C10 C15 117.1(4) . . ? N5 C10 C15 116.9(4) . . ? C7 C2 C3 119.0(4) . . ? C7 C2 C1 120.0(4) . . ? C3 C2 C1 121.0(4) . . ? N1 C13 C14 123.5(4) . . ? C18 C19 C20 118.8(4) . . ? C2 C7 C6 121.9(4) . . ? N6 C11 N4 124.3(4) . . ? N6 C11 C20 117.8(4) . . ? N4 C11 C20 117.9(4) . . ? C19 C20 C21 117.4(4) . . ? C19 C20 C11 121.9(4) . . ? C21 C20 C11 120.7(4) . . ? C22 N2 C18 116.9(5) . . ? C22 C21 C20 119.2(5) . . ? N2 C22 C21 123.4(5) . . ? N2 C18 C19 124.2(5) . . ? C1 O2 Cd1 151.9(3) . 7 ? C4 C3 C2 119.9(4) . . ? N3 C23 C24 122.9(4) . . ? N3 C27 C26 123.4(4) . . ? C23 N3 C27 117.6(4) . . ? C23 N3 Cd1 121.7(3) . 8_556 ? C27 N3 Cd1 120.1(3) . 8_556 ? C3 C4 C5 120.3(4) . . ? C3 C4 C8 121.0(4) . . ? C5 C4 C8 118.6(4) . . ? C4 C5 C6 120.4(4) . . ? C7 C6 C5 118.5(4) . . ? C7 C6 C9 120.6(4) . . ? C5 C6 C9 120.8(4) . . ? O4 C8 O3 122.1(4) . . ? O4 C8 C4 119.5(4) . . ? O3 C8 C4 118.4(4) . . ? O4 C8 Cd1 61.8(2) . 3_545 ? O3 C8 Cd1 60.3(2) . 3_545 ? C4 C8 Cd1 176.0(3) . 3_545 ? C8 O4 Cd1 91.1(2) . 3_545 ? C8 O3 Cd1 92.5(3) . 3_545 ? 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 O1 2.236(3) . ? Cd1 O2 2.291(3) 7 ? Cd1 N1 2.326(3) . ? Cd1 N3 2.352(3) 8_455 ? Cd1 O3 2.367(3) 3_455 ? Cd1 O4 2.399(3) 3_455 ? Cd1 C8 2.722(4) 3_455 ? N1 C13 1.324(6) . ? N1 C17 1.341(5) . ? N6 C10 1.326(5) . ? N6 C11 1.340(5) . ? C15 C14 1.379(6) . ? C15 C16 1.382(6) . ? C15 C10 1.492(5) . ? O1 C1 1.259(5) . ? C12 N5 1.341(5) . ? C12 N4 1.337(6) . ? C12 C25 1.483(6) . ? N5 C10 1.351(5) . ? C25 C24 1.383(6) . ? C25 C26 1.393(5) . ? C14 C13 1.378(6) . ? N4 C11 1.341(5) . ? C16 C17 1.374(6) . ? C1 O2 1.245(5) . ? C1 C2 1.516(5) . ? C26 C27 1.371(6) . ? C24 C23 1.384(6) . ? C2 C7 1.388(6) . ? C2 C3 1.400(5) . ? C19 C18 1.369(7) . ? C19 C20 1.389(6) . ? C7 C6 1.387(6) . ? C11 C20 1.468(6) . ? C20 C21 1.395(6) . ? N2 C22 1.330(7) . ? N2 C18 1.337(6) . ? C21 C22 1.375(7) . ? O2 Cd1 2.291(3) 7 ? C3 C4 1.385(5) . ? C23 N3 1.330(5) . ? C27 N3 1.343(5) . ? N3 Cd1 2.352(3) 8_556 ? C4 C5 1.394(6) . ? C4 C8 1.516(5) . ? C5 C6 1.396(6) . ? C6 C9 1.510(6) . ? C8 O4 1.240(5) . ? C8 O3 1.244(5) . ? C8 Cd1 2.722(4) 3_545 ? O4 Cd1 2.399(3) 3_545 ? O3 Cd1 2.367(3) 3_545 ? 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 0.110 0.250 142 12 ' ' 2 0.000 0.390 0.750 142 12 ' ' 3 0.000 0.610 0.250 142 12 ' ' 4 0.500 0.890 0.750 142 12 ' '