#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240575.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_7240575 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 H18 Cd N6 O5.5' _chemical_formula_weight 614.86 _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 mixed _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 95.290(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.6834(5) _cell_length_b 13.4629(4) _cell_length_c 23.9857(9) _cell_measurement_reflns_used 4539 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 70.4710 _cell_measurement_theta_min 4.3370 _cell_volume 5042.9(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 9893 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.978 _diffrn_reflns_theta_min 3.701 _exptl_absorpt_coefficient_mu 7.386 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.54373 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.620 _exptl_crystal_description block _exptl_crystal_F_000 2464 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.622 _refine_diff_density_min -0.829 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.809 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 369 _refine_ls_number_reflns 4788 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.809 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0326 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+22.9587P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0919 _refine_ls_wR_factor_ref 0.0997 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4063 _reflns_number_total 4788 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C26 H18 Cd N6 O5.50' _cod_database_code 7240575 _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 0.334 _shelx_estimated_absorpt_t_max 0.497 _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL f-2-1 in C2/c #15 REM reset to C2/c #15 CELL 1.54184 15.683396 13.462879 23.985688 90 95.2904 90 ZERR 8 0.000541 0.000402 0.000858 0 0.0031 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Cd UNIT 208 144 48 44 8 REM D:\data\demo\f-2-1\struct\tmp\f-2-1.hkl L.S. 30 BOND SIZE 0.11 0.15 0.19 dfix 0.85 o6 hw6a dfix 0.85 o7 hw7a simu 0.02 0.02 2.8 O7 simu 0.02 0.02 2.8 O6 acta FMAP 2 PLAN 20 WGHT 0.071800 22.958693 FVAR 0.89464 CD1 5 0.371679 1.247343 0.480970 11.00000 0.01542 0.01605 = 0.02029 0.00244 -0.00074 -0.00375 N1 3 0.292758 1.327932 0.408349 11.00000 0.02919 0.02243 = 0.02074 0.00376 -0.00216 0.00129 C12 1 0.202119 1.432623 0.322402 11.00000 0.02638 0.02604 = 0.01980 0.00303 -0.00217 0.00047 C16 1 0.246701 1.482291 0.366492 11.00000 0.04152 0.02151 = 0.02300 0.00225 -0.00345 0.00059 AFIX 43 H16A 2 0.246815 1.551333 0.367761 11.00000 -1.20000 AFIX 0 N5 3 0.112627 1.436924 0.235209 11.00000 0.02927 0.02325 = 0.02007 0.00196 -0.00307 -0.00197 C23 1 -0.013967 1.489346 0.101583 11.00000 0.02759 0.02059 = 0.02474 0.00143 0.00170 -0.00361 AFIX 43 H23A 2 -0.009217 1.558056 0.099331 11.00000 -1.20000 AFIX 0 C22 1 0.022354 1.437903 0.148223 11.00000 0.01926 0.02562 = 0.02010 -0.00064 0.00139 -0.00290 C13 1 0.203362 1.329281 0.322014 11.00000 0.02708 0.02188 = 0.02333 0.00217 -0.00040 -0.00196 AFIX 43 H13A 2 0.173638 1.293745 0.293185 11.00000 -1.20000 AFIX 0 C11 1 0.070446 1.491516 0.195074 11.00000 0.02037 0.02511 = 0.02124 0.00232 0.00267 -0.00163 N6 3 0.067823 1.591095 0.194060 11.00000 0.02594 0.02269 = 0.02026 0.00143 0.00007 0.00003 O2 4 0.480273 1.363502 0.475780 11.00000 0.02653 0.03532 = 0.10230 -0.03590 0.03016 -0.01637 C14 1 0.250020 1.280703 0.365682 11.00000 0.02792 0.02209 = 0.02368 0.00212 -0.00279 -0.00184 AFIX 43 H14A 2 0.251585 1.211656 0.365185 11.00000 -1.20000 AFIX 0 C9 1 0.154543 1.489134 0.276462 11.00000 0.02389 0.02361 = 0.02160 0.00196 0.00140 -0.00191 O1 4 0.506635 1.217530 0.442053 11.00000 0.02659 0.02084 = 0.04526 -0.00661 0.00801 -0.01094 N4 3 0.157065 1.587669 0.279682 11.00000 0.02602 0.02470 = 0.01806 0.00222 -0.00372 -0.00084 C21 1 0.069329 1.800763 0.196694 11.00000 0.03028 0.03010 = 0.01976 0.00061 -0.00006 0.00120 AFIX 43 H21A 2 0.038761 1.769794 0.166476 11.00000 -1.20000 AFIX 0 C10 1 0.112839 1.635051 0.237759 11.00000 0.02176 0.02657 = 0.01907 -0.00021 0.00313 -0.00013 C15 1 0.291149 1.427683 0.408702 11.00000 0.04292 0.02333 = 0.02265 -0.00123 -0.00601 -0.00095 AFIX 43 H15A 2 0.320890 1.461276 0.438296 11.00000 -1.20000 AFIX 0 C18 1 0.157568 1.795518 0.283351 11.00000 0.03761 0.03010 = 0.02282 0.00041 -0.00230 -0.00228 AFIX 43 H18A 2 0.187736 1.760984 0.312406 11.00000 -1.20000 AFIX 0 N3 3 0.114455 1.952549 0.242814 11.00000 0.05600 0.02505 = 0.03185 -0.00116 0.00486 -0.00163 C17 1 0.112904 1.745117 0.239031 11.00000 0.02514 0.02446 = 0.02132 0.00085 0.00505 0.00049 C20 1 0.072435 1.903007 0.200500 11.00000 0.04326 0.02736 = 0.02935 0.00768 0.00725 0.00695 AFIX 43 H20A 2 0.043495 1.939700 0.171845 11.00000 -1.20000 AFIX 0 C19 1 0.155825 1.898276 0.282967 11.00000 0.05251 0.02855 = 0.02623 -0.00544 -0.00036 -0.00635 AFIX 43 H19A 2 0.185509 1.931514 0.312717 11.00000 -1.20000 AFIX 0 C1 1 0.529946 1.303695 0.454609 11.00000 0.02474 0.02479 = 0.02274 -0.00233 0.00409 -0.00798 C4 1 0.762560 1.301065 0.425379 11.00000 0.02501 0.02517 = 0.03378 -0.00593 0.00632 -0.00005 AFIX 43 H4A 2 0.803512 1.255315 0.416316 11.00000 -1.20000 AFIX 0 C3 1 0.679348 1.269662 0.432136 11.00000 0.02917 0.01782 = 0.02737 -0.00327 0.00465 -0.00568 AFIX 43 H3A 2 0.664874 1.202988 0.427517 11.00000 -1.20000 AFIX 0 C5 1 0.784269 1.400815 0.432201 11.00000 0.01991 0.02623 = 0.02926 -0.00437 0.00469 -0.00600 AFIX 43 H5A 2 0.840048 1.421462 0.428480 11.00000 -1.20000 AFIX 0 C2 1 0.618332 1.337573 0.445696 11.00000 0.02274 0.02229 = 0.01850 -0.00129 0.00279 -0.00657 C26 1 0.013200 1.335107 0.149887 11.00000 0.03158 0.02588 = 0.02557 0.00269 -0.00215 -0.00494 AFIX 43 H26A 2 0.037598 1.298764 0.180253 11.00000 -1.20000 AFIX 0 C24 1 -0.057191 1.435848 0.058784 11.00000 0.02260 0.02643 = 0.02302 0.00025 -0.00290 -0.00220 AFIX 43 H24A 2 -0.080379 1.470059 0.027274 11.00000 -1.20000 AFIX 0 C7 1 0.639492 1.438217 0.451742 11.00000 0.02030 0.01939 = 0.01949 -0.00228 0.00266 -0.00209 AFIX 43 H7A 2 0.598240 1.483832 0.460501 11.00000 -1.20000 AFIX 0 C6 1 0.722259 1.470134 0.444657 11.00000 0.02212 0.01901 = 0.01994 0.00026 0.00129 -0.00519 C25 1 -0.032748 1.288160 0.105640 11.00000 0.03370 0.02485 = 0.02490 0.00063 -0.00035 -0.00413 AFIX 43 H25A 2 -0.039923 1.219692 0.107357 11.00000 -1.20000 AFIX 0 N2 3 -0.067507 1.336613 0.060320 11.00000 0.02365 0.02295 = 0.02103 0.00021 0.00081 -0.00282 C8 1 0.745445 1.578375 0.452934 11.00000 0.02626 0.02104 = 0.01640 -0.00012 0.00072 -0.00964 O3 4 0.823345 1.599672 0.449581 11.00000 0.02242 0.01958 = 0.03780 0.00282 -0.00626 -0.00799 O4 4 0.688053 1.639013 0.462394 11.00000 0.03627 0.02111 = 0.02906 0.00023 0.00895 -0.00115 O5 4 0.553711 1.435005 0.584370 10.50000 0.04239 0.03084 = 0.03091 -0.00786 -0.00322 -0.00974 O7 4 0.065721 2.163249 0.255232 10.50000 0.09314 0.01987 = 0.07269 -0.00485 0.01092 -0.00189 O6 4 0.101863 2.146577 0.196752 10.50000 0.08372 0.02890 = 0.09853 0.01656 0.00496 0.01840 HW6A 2 0.108753 2.107751 0.224967 11.00000 0.23036 HW7A 2 0.032048 2.126531 0.271703 11.00000 0.34878 HKLF 4 REM f-2-1 in C2/c #15 REM R1 = 0.0326 for 4063 Fo > 4sig(Fo) and 0.0389 for all 4788 data REM 369 parameters refined using 2 restraints END WGHT 0.0448 7.5714 REM Highest difference peak 0.622, deepest hole -0.829, 1-sigma level 0.090 Q1 1 0.3296 1.2508 0.4330 11.00000 0.05 0.62 Q2 1 0.4147 1.2475 0.5264 11.00000 0.05 0.54 Q3 1 0.7502 1.7206 0.5012 11.00000 0.05 0.46 Q4 1 0.6883 1.6717 0.5075 11.00000 0.05 0.43 Q5 1 0.4175 1.2228 0.4280 11.00000 0.05 0.43 Q6 1 0.8138 1.6693 0.4886 11.00000 0.05 0.42 Q7 1 0.4085 1.2887 0.4355 11.00000 0.05 0.41 Q8 1 -0.0751 1.3289 0.0220 11.00000 0.05 0.40 Q9 1 0.6749 1.7232 0.4689 11.00000 0.05 0.40 Q10 1 0.8227 1.6611 0.4423 11.00000 0.05 0.39 Q11 1 0.3738 1.1901 0.4565 11.00000 0.05 0.38 Q12 1 0.5496 1.5002 0.5714 11.00000 0.05 0.37 Q13 1 0.4954 1.3447 0.4878 11.00000 0.05 0.37 Q14 1 0.3737 1.1678 0.5022 11.00000 0.05 0.36 Q15 1 0.3723 1.3208 0.5062 11.00000 0.05 0.36 Q16 1 0.5287 1.3996 0.5490 11.00000 0.05 0.35 Q17 1 0.4291 1.3200 0.5202 11.00000 0.05 0.35 Q18 1 -0.1267 1.2551 0.0594 11.00000 0.05 0.34 Q19 1 0.3283 1.2234 0.5302 11.00000 0.05 0.34 Q20 1 0.1456 2.1792 0.1532 11.00000 0.05 0.34 ; _shelx_res_checksum 32141 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 0.37168(2) 1.24734(2) 0.48097(2) 0.01740(10) Uani 1 1 d . . . . . N1 N 0.29276(17) 1.3279(2) 0.40835(11) 0.0244(6) Uani 1 1 d . . . . . C12 C 0.2021(2) 1.4326(2) 0.32240(13) 0.0243(7) Uani 1 1 d . . . . . C16 C 0.2467(2) 1.4823(2) 0.36649(14) 0.0291(7) Uani 1 1 d . . . . . H16A H 0.2468 1.5513 0.3678 0.035 Uiso 1 1 calc R U . . . N5 N 0.11263(17) 1.4369(2) 0.23521(11) 0.0245(6) Uani 1 1 d . . . . . C23 C -0.0140(2) 1.4893(2) 0.10158(13) 0.0243(7) Uani 1 1 d . . . . . H23A H -0.0092 1.5581 0.0993 0.029 Uiso 1 1 calc R U . . . C22 C 0.02235(19) 1.4379(2) 0.14822(13) 0.0217(6) Uani 1 1 d . . . . . C13 C 0.2034(2) 1.3293(2) 0.32201(13) 0.0243(7) Uani 1 1 d . . . . . H13A H 0.1736 1.2937 0.2932 0.029 Uiso 1 1 calc R U . . . C11 C 0.07045(19) 1.4915(2) 0.19507(13) 0.0222(6) Uani 1 1 d . . . . . N6 N 0.06782(17) 1.5911(2) 0.19406(11) 0.0231(6) Uani 1 1 d . . . . . O2 O 0.48027(16) 1.3635(2) 0.47578(15) 0.0532(9) Uani 1 1 d . . . . . C14 C 0.2500(2) 1.2807(2) 0.36568(14) 0.0249(7) Uani 1 1 d . . . . . H14A H 0.2516 1.2117 0.3652 0.030 Uiso 1 1 calc R U . . . C9 C 0.1545(2) 1.4891(2) 0.27646(13) 0.0231(6) Uani 1 1 d . . . . . O1 O 0.50663(15) 1.21753(18) 0.44205(11) 0.0306(5) Uani 1 1 d . . . . . N4 N 0.15707(18) 1.5877(2) 0.27968(11) 0.0233(6) Uani 1 1 d . . . . . C21 C 0.0693(2) 1.8008(3) 0.19669(13) 0.0269(7) Uani 1 1 d . . . . . H21A H 0.0388 1.7698 0.1665 0.032 Uiso 1 1 calc R U . . . C10 C 0.1128(2) 1.6351(2) 0.23776(12) 0.0224(6) Uani 1 1 d . . . . . C15 C 0.2911(2) 1.4277(2) 0.40870(14) 0.0302(7) Uani 1 1 d . . . . . H15A H 0.3209 1.4613 0.4383 0.036 Uiso 1 1 calc R U . . . C18 C 0.1576(2) 1.7955(3) 0.28335(14) 0.0305(8) Uani 1 1 d . . . . . H18A H 0.1877 1.7610 0.3124 0.037 Uiso 1 1 calc R U . . . N3 N 0.1145(2) 1.9525(2) 0.24281(13) 0.0376(7) Uani 1 1 d . . . . . C17 C 0.1129(2) 1.7451(2) 0.23903(14) 0.0235(7) Uani 1 1 d . . . . . C20 C 0.0724(3) 1.9030(3) 0.20050(15) 0.0331(8) Uani 1 1 d . . . . . H20A H 0.0435 1.9397 0.1718 0.040 Uiso 1 1 calc R U . . . C19 C 0.1558(3) 1.8983(3) 0.28297(15) 0.0360(9) Uani 1 1 d . . . . . H19A H 0.1855 1.9315 0.3127 0.043 Uiso 1 1 calc R U . . . C1 C 0.5299(2) 1.3037(2) 0.45461(13) 0.0240(7) Uani 1 1 d . . . . . C4 C 0.7626(2) 1.3011(3) 0.42538(15) 0.0278(7) Uani 1 1 d . . . . . H4A H 0.8035 1.2553 0.4163 0.033 Uiso 1 1 calc R U . . . C3 C 0.6793(2) 1.2697(2) 0.43214(14) 0.0247(7) Uani 1 1 d . . . . . H3A H 0.6649 1.2030 0.4275 0.030 Uiso 1 1 calc R U . . . C5 C 0.7843(2) 1.4008(2) 0.43220(14) 0.0250(7) Uani 1 1 d . . . . . H5A H 0.8400 1.4215 0.4285 0.030 Uiso 1 1 calc R U . . . C2 C 0.61833(19) 1.3376(2) 0.44570(12) 0.0211(6) Uani 1 1 d . . . . . C26 C 0.0132(2) 1.3351(2) 0.14989(14) 0.0280(7) Uani 1 1 d . . . . . H26A H 0.0376 1.2988 0.1803 0.034 Uiso 1 1 calc R U . . . C24 C -0.0572(2) 1.4358(2) 0.05878(13) 0.0243(7) Uani 1 1 d . . . . . H24A H -0.0804 1.4701 0.0273 0.029 Uiso 1 1 calc R U . . . C7 C 0.63949(19) 1.4382(2) 0.45174(12) 0.0197(6) Uani 1 1 d . . . . . H7A H 0.5982 1.4838 0.4605 0.024 Uiso 1 1 calc R U . . . C6 C 0.72226(19) 1.4701(2) 0.44466(12) 0.0204(6) Uani 1 1 d . . . . . C25 C -0.0327(2) 1.2882(3) 0.10564(14) 0.0280(7) Uani 1 1 d . . . . . H25A H -0.0399 1.2197 0.1074 0.034 Uiso 1 1 calc R U . . . N2 N -0.06751(17) 1.33661(19) 0.06032(11) 0.0226(5) Uani 1 1 d . . . . . C8 C 0.7454(2) 1.5784(2) 0.45293(12) 0.0213(6) Uani 1 1 d . . . . . O3 O 0.82335(14) 1.59967(16) 0.44958(10) 0.0272(5) Uani 1 1 d . . . . . O4 O 0.68805(15) 1.63901(16) 0.46239(10) 0.0284(5) Uani 1 1 d . . . . . O5 O 0.5537(3) 1.4350(4) 0.5844(2) 0.0351(11) Uani 0.5 1 d . . P . . O7 O 0.0657(6) 2.1632(4) 0.2552(3) 0.0617(18) Uani 0.5 1 d D . P . . O6 O 0.1019(5) 2.1466(5) 0.1968(4) 0.071(2) Uani 0.5 1 d D . P . . HW6A H 0.109(7) 2.108(8) 0.225(3) 0.23(6) Uiso 1 1 d D . . . . HW7A H 0.032(8) 2.127(9) 0.272(6) 0.35(10) Uiso 1 1 d 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 0.01542(14) 0.01605(14) 0.02029(15) 0.00244(7) -0.00074(9) -0.00375(7) N1 0.0292(14) 0.0224(13) 0.0207(13) 0.0038(11) -0.0022(11) 0.0013(11) C12 0.0264(16) 0.0260(16) 0.0198(15) 0.0030(12) -0.0022(13) 0.0005(13) C16 0.042(2) 0.0215(16) 0.0230(16) 0.0022(13) -0.0034(14) 0.0006(14) N5 0.0293(14) 0.0232(14) 0.0201(13) 0.0020(10) -0.0031(11) -0.0020(11) C23 0.0276(16) 0.0206(15) 0.0247(16) 0.0014(13) 0.0017(13) -0.0036(13) C22 0.0193(15) 0.0256(15) 0.0201(15) -0.0006(12) 0.0014(12) -0.0029(12) C13 0.0271(16) 0.0219(15) 0.0233(16) 0.0022(12) -0.0004(13) -0.0020(13) C11 0.0204(15) 0.0251(16) 0.0212(15) 0.0023(12) 0.0027(12) -0.0016(12) N6 0.0259(14) 0.0227(13) 0.0203(13) 0.0014(11) 0.0001(11) 0.0000(11) O2 0.0265(13) 0.0353(14) 0.102(3) -0.0359(16) 0.0302(15) -0.0164(12) C14 0.0279(17) 0.0221(15) 0.0237(16) 0.0021(13) -0.0028(13) -0.0018(14) C9 0.0239(15) 0.0236(15) 0.0216(15) 0.0020(12) 0.0014(12) -0.0019(13) O1 0.0266(12) 0.0208(11) 0.0453(15) -0.0066(11) 0.0080(11) -0.0109(10) N4 0.0260(14) 0.0247(14) 0.0181(13) 0.0022(11) -0.0037(11) -0.0008(11) C21 0.0303(17) 0.0301(17) 0.0198(15) 0.0006(13) -0.0001(13) 0.0012(14) C10 0.0218(15) 0.0266(17) 0.0191(15) -0.0002(12) 0.0031(12) -0.0001(12) C15 0.043(2) 0.0233(16) 0.0227(16) -0.0012(13) -0.0060(14) -0.0009(15) C18 0.0376(19) 0.0301(18) 0.0228(17) 0.0004(14) -0.0023(14) -0.0023(15) N3 0.056(2) 0.0250(15) 0.0319(16) -0.0012(13) 0.0049(14) -0.0016(14) C17 0.0251(17) 0.0245(18) 0.0213(16) 0.0008(12) 0.0051(14) 0.0005(12) C20 0.043(2) 0.0274(18) 0.0293(18) 0.0077(15) 0.0073(16) 0.0069(16) C19 0.053(2) 0.0286(18) 0.0262(18) -0.0054(15) -0.0004(16) -0.0063(17) C1 0.0247(16) 0.0248(16) 0.0227(16) -0.0023(13) 0.0041(13) -0.0080(13) C4 0.0250(16) 0.0252(16) 0.0338(18) -0.0059(14) 0.0063(14) -0.0001(13) C3 0.0292(17) 0.0178(14) 0.0274(17) -0.0033(13) 0.0046(13) -0.0057(13) C5 0.0199(15) 0.0262(16) 0.0293(17) -0.0044(13) 0.0047(13) -0.0060(13) C2 0.0227(15) 0.0223(15) 0.0185(14) -0.0013(12) 0.0028(12) -0.0066(12) C26 0.0316(17) 0.0259(16) 0.0256(16) 0.0027(13) -0.0022(14) -0.0049(14) C24 0.0226(15) 0.0264(16) 0.0230(16) 0.0002(13) -0.0029(12) -0.0022(13) C7 0.0203(14) 0.0194(14) 0.0195(14) -0.0023(11) 0.0027(11) -0.0021(12) C6 0.0221(15) 0.0190(14) 0.0199(14) 0.0003(11) 0.0013(11) -0.0052(12) C25 0.0337(18) 0.0248(17) 0.0249(16) 0.0006(14) -0.0004(14) -0.0041(14) N2 0.0237(13) 0.0230(13) 0.0210(13) 0.0002(10) 0.0008(10) -0.0028(11) C8 0.0263(16) 0.0210(15) 0.0164(14) -0.0001(12) 0.0007(12) -0.0096(13) O3 0.0224(11) 0.0196(10) 0.0378(13) 0.0028(9) -0.0063(10) -0.0080(9) O4 0.0363(13) 0.0211(11) 0.0291(12) 0.0002(9) 0.0090(10) -0.0012(10) O5 0.042(3) 0.031(3) 0.031(3) -0.008(2) -0.003(2) -0.010(2) O7 0.093(5) 0.020(3) 0.073(5) -0.005(3) 0.011(4) -0.002(3) O6 0.084(5) 0.029(3) 0.099(6) 0.017(4) 0.005(4) 0.018(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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 O3 Cd1 O4 130.29(8) 3_445 5_686 ? O3 Cd1 N1 91.27(9) 3_445 . ? O4 Cd1 N1 85.07(9) 5_686 . ? O3 Cd1 O2 143.95(9) 3_445 . ? O4 Cd1 O2 85.67(8) 5_686 . ? N1 Cd1 O2 89.31(11) . . ? O3 Cd1 N2 86.82(9) 3_445 8_576 ? O4 Cd1 N2 89.92(9) 5_686 8_576 ? N1 Cd1 N2 171.59(9) . 8_576 ? O2 Cd1 N2 97.06(11) . 8_576 ? O3 Cd1 O1 90.23(8) 3_445 . ? O4 Cd1 O1 138.99(8) 5_686 . ? N1 Cd1 O1 102.32(9) . . ? O2 Cd1 O1 54.59(8) . . ? N2 Cd1 O1 85.89(9) 8_576 . ? O3 Cd1 C1 117.24(9) 3_445 . ? O4 Cd1 C1 112.39(9) 5_686 . ? N1 Cd1 C1 97.49(10) . . ? O2 Cd1 C1 27.44(9) . . ? N2 Cd1 C1 90.66(10) 8_576 . ? O1 Cd1 C1 27.18(9) . . ? C14 N1 C15 118.3(3) . . ? C14 N1 Cd1 123.5(2) . . ? C15 N1 Cd1 118.3(2) . . ? C16 C12 C13 118.8(3) . . ? C16 C12 C9 120.3(3) . . ? C13 C12 C9 121.0(3) . . ? C12 C16 C15 119.1(3) . . ? C9 N5 C11 114.9(3) . . ? C24 C23 C22 118.3(3) . . ? C23 C22 C26 118.8(3) . . ? C23 C22 C11 120.6(3) . . ? C26 C22 C11 120.6(3) . . ? C14 C13 C12 118.3(3) . . ? N5 C11 N6 125.1(3) . . ? N5 C11 C22 117.5(3) . . ? N6 C11 C22 117.4(3) . . ? C11 N6 C10 114.4(3) . . ? C1 O2 Cd1 94.30(19) . . ? N1 C14 C13 123.3(3) . . ? N4 C9 N5 125.3(3) . . ? N4 C9 C12 117.3(3) . . ? N5 C9 C12 117.4(3) . . ? C1 O1 Cd1 90.00(19) . . ? C9 N4 C10 115.1(3) . . ? C20 C21 C17 118.5(3) . . ? N4 C10 N6 125.3(3) . . ? N4 C10 C17 117.7(3) . . ? N6 C10 C17 117.1(3) . . ? N1 C15 C16 122.3(3) . . ? C19 C18 C17 118.2(3) . . ? C19 N3 C20 116.7(3) . . ? C21 C17 C18 118.3(3) . . ? C21 C17 C10 121.6(3) . . ? C18 C17 C10 120.1(3) . . ? N3 C20 C21 124.1(3) . . ? N3 C19 C18 124.2(3) . . ? O1 C1 O2 121.0(3) . . ? O1 C1 C2 120.4(3) . . ? O2 C1 C2 118.6(3) . . ? O1 C1 Cd1 62.82(17) . . ? O2 C1 Cd1 58.26(16) . . ? C2 C1 Cd1 174.7(2) . . ? C5 C4 C3 120.0(3) . . ? C2 C3 C4 120.1(3) . . ? C4 C5 C6 120.1(3) . . ? C3 C2 C7 120.1(3) . . ? C3 C2 C1 120.2(3) . . ? C7 C2 C1 119.7(3) . . ? C25 C26 C22 118.8(3) . . ? N2 C24 C23 123.3(3) . . ? C6 C7 C2 120.1(3) . . ? C7 C6 C5 119.6(3) . . ? C7 C6 C8 119.8(3) . . ? C5 C6 C8 120.5(3) . . ? N2 C25 C26 123.1(3) . . ? C25 N2 C24 117.7(3) . . ? C25 N2 Cd1 122.0(2) . 8_475 ? C24 N2 Cd1 119.9(2) . 8_475 ? O4 C8 O3 125.4(3) . . ? O4 C8 C6 119.0(3) . . ? O3 C8 C6 115.6(3) . . ? C8 O3 Cd1 118.7(2) . 3 ? C8 O4 Cd1 151.6(2) . 5_686 ? 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 2.234(2) 3_445 ? Cd1 O4 2.302(2) 5_686 ? Cd1 N1 2.312(3) . ? Cd1 O2 2.324(2) . ? Cd1 N2 2.340(3) 8_576 ? Cd1 O1 2.424(2) . ? Cd1 C1 2.725(3) . ? N1 C14 1.332(4) . ? N1 C15 1.343(4) . ? C12 C16 1.385(5) . ? C12 C13 1.391(5) . ? C12 C9 1.483(4) . ? C16 C15 1.386(5) . ? N5 C9 1.336(4) . ? N5 C11 1.337(4) . ? C23 C24 1.380(4) . ? C23 C22 1.392(4) . ? C22 C26 1.392(5) . ? C22 C11 1.482(4) . ? C13 C14 1.385(4) . ? C11 N6 1.341(4) . ? N6 C10 1.346(4) . ? O2 C1 1.259(4) . ? C9 N4 1.329(4) . ? O1 C1 1.245(4) . ? N4 C10 1.331(4) . ? C21 C20 1.380(5) . ? C21 C17 1.390(5) . ? C10 C17 1.482(4) . ? C18 C19 1.384(5) . ? C18 C17 1.394(5) . ? N3 C19 1.329(5) . ? N3 C20 1.336(5) . ? C1 C2 1.493(4) . ? C4 C5 1.391(5) . ? C4 C3 1.395(5) . ? C3 C2 1.384(5) . ? C5 C6 1.400(4) . ? C2 C7 1.399(4) . ? C26 C25 1.380(5) . ? C24 N2 1.347(4) . ? C7 C6 1.393(4) . ? C6 C8 1.511(4) . ? C25 N2 1.340(4) . ? N2 Cd1 2.340(3) 8_475 ? C8 O4 1.251(4) . ? C8 O3 1.265(4) . ? O3 Cd1 2.234(2) 3 ? O4 Cd1 2.302(2) 5_686 ? O7 O6 1.577(12) . ?