#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240570.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_7240570 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 H21 Cd N6 O7.5' _chemical_formula_weight 649.89 _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 141.282(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 23.2258(13) _cell_length_b 13.1165(6) _cell_length_c 27.3081(15) _cell_measurement_reflns_used 4484 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.042 _cell_measurement_theta_min 3.193 _cell_volume 5203.5(6) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0406 _diffrn_reflns_av_unetI/netI 0.0630 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 10727 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.001 _diffrn_reflns_theta_max 25.001 _diffrn_reflns_theta_min 2.900 _exptl_absorpt_coefficient_mu 0.900 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.95439 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.659 _exptl_crystal_description rod _exptl_crystal_F_000 2616 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.584 _refine_diff_density_min -0.499 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 412 _refine_ls_number_reflns 4584 _refine_ls_number_restraints 27 _refine_ls_restrained_S_all 0.952 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0383 _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^)+(0.0292P)^2^+7.5206P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.0829 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3655 _reflns_number_total 4584 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 3 _cod_original_cell_volume 5203.5(5) _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C26 H21 Cd N6 O7.50' _cod_database_code 7240570 _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 0.841 _shelx_estimated_absorpt_t_max 0.931 _shelx_res_file ; a.res created by SHELXL-2014/7 TITL b in Cc New: C2/c CELL 0.71073 23.2258 13.1165 27.3081 90.000 141.282 90.000 ZERR 8 0.0013 0.0006 0.0015 0.000 0.003 0.000 LATT 7 SYMM - X , Y , 0.50000 - Z SFAC C Cd N O H UNIT 208 8 48 60 168 L.S. 50 FMAP 2 PLAN -50 ACTA omit -3.00 50.02 size 0.20 0.16 0.08 BOND $H dfix 0.85 hw6a o6 dfix 0.85 hw6b o6 dfix 0.85 hw7a o7 SIMU 0.01 0.02 2.8 $O simu 0.01 0.02 2.8 O8 simu 0.01 0.02 2.8 O7 CONF WGHT 0.029200 7.520600 FVAR 0.03261 CD1 2 0.131479 0.020855 0.109877 11.00000 0.02742 0.02135 = 0.01984 -0.00153 0.01673 -0.00156 O1 4 0.276120 -0.036185 0.243805 11.00000 0.03724 0.03365 = 0.03511 -0.01125 0.02252 -0.00783 O3 4 0.573717 0.344219 0.533966 11.00000 0.05174 0.03194 = 0.02978 -0.01172 0.02618 -0.00729 O4 4 0.444091 0.386734 0.410390 11.00000 0.04833 0.02634 = 0.04172 0.00237 0.03416 0.00980 O2 4 0.262707 0.120142 0.207170 11.00000 0.03133 0.04749 = 0.02450 -0.00542 0.01721 -0.00771 O5 4 0.611262 -0.028797 0.523036 11.00000 0.05787 0.03895 = 0.04360 0.00167 0.02115 0.02439 N4 3 0.121615 0.190698 0.356584 11.00000 0.04072 0.03275 = 0.03655 -0.00283 0.03224 -0.00411 N6 3 0.114595 0.349590 0.311651 11.00000 0.04367 0.03141 = 0.04206 0.00498 0.03657 0.00477 N5 3 0.130298 0.343041 0.407927 11.00000 0.04507 0.03156 = 0.04473 0.00200 0.03887 0.00031 N1 3 0.096736 0.099806 0.161909 11.00000 0.03848 0.02790 = 0.03665 -0.00024 0.03086 -0.00068 C9 1 0.114311 0.248684 0.311637 11.00000 0.03024 0.03549 = 0.03053 0.00305 0.02435 0.00016 C12 1 0.107244 0.196376 0.258876 11.00000 0.03307 0.03120 = 0.03176 0.00389 0.02622 0.00025 C16 1 0.110238 0.251418 0.218085 11.00000 0.05698 0.02456 = 0.04914 0.00002 0.04501 0.00079 C13 1 0.097821 0.091773 0.249714 11.00000 0.06100 0.03472 = 0.04771 0.00396 0.04761 -0.00258 AFIX 43 H13A 5 0.094981 0.052314 0.276083 11.00000 -1.20000 AFIX 0 C15 1 0.104450 0.200522 0.170145 11.00000 0.05784 0.03351 = 0.04939 0.00296 0.04759 -0.00116 C17 1 0.136455 0.182272 0.454004 11.00000 0.02831 0.03013 = 0.02852 -0.00072 0.02239 -0.00333 C14 1 0.092729 0.047165 0.200947 11.00000 0.05126 0.03072 = 0.04502 -0.00439 0.03914 -0.00690 AFIX 43 H14A 5 0.086157 -0.023270 0.194841 11.00000 -1.20000 AFIX 0 C10 1 0.123256 0.393427 0.361100 11.00000 0.03904 0.02806 = 0.04147 0.00255 0.03445 0.00162 C11 1 0.128804 0.241769 0.403156 11.00000 0.02892 0.03348 = 0.03088 0.00171 0.02418 -0.00089 C22 1 0.126624 0.505971 0.364876 11.00000 0.05959 0.03081 = 0.06356 0.00411 0.05501 0.00498 C2 1 0.394811 0.083745 0.342092 11.00000 0.02788 0.03190 = 0.02651 -0.00796 0.01858 -0.00281 C7 1 0.409531 0.185238 0.362929 11.00000 0.02785 0.02750 = 0.02577 0.00311 0.01725 0.00698 AFIX 43 H7A 5 0.365092 0.233531 0.325511 11.00000 -1.20000 AFIX 0 C3 1 0.462750 0.012236 0.397263 11.00000 0.04402 0.02406 = 0.03815 -0.01096 0.02968 -0.00050 C6 1 0.490029 0.215302 0.439156 11.00000 0.02822 0.02486 = 0.02441 -0.00560 0.01934 -0.00167 C5 1 0.557846 0.143956 0.493915 11.00000 0.02718 0.03051 = 0.02242 -0.00408 0.01426 0.00200 C4 1 0.544262 0.043740 0.471736 11.00000 0.03211 0.03302 = 0.02934 0.00392 0.01812 0.01086 C1 1 0.305750 0.052823 0.259278 11.00000 0.03305 0.04443 = 0.03329 -0.01107 0.02676 -0.00466 C8 1 0.503638 0.324518 0.462965 11.00000 0.03530 0.02835 = 0.03078 0.00097 0.02772 -0.00029 C18 1 0.144070 0.229874 0.504154 11.00000 0.04272 0.02678 = 0.03717 -0.00204 0.03253 -0.00396 AFIX 43 H18A 5 0.145399 0.300632 0.507091 11.00000 -1.20000 AFIX 0 C19 1 0.149615 0.171740 0.549306 11.00000 0.04198 0.03326 = 0.03623 -0.00450 0.03188 -0.00488 AFIX 43 H19A 5 0.155939 0.204765 0.583450 11.00000 -1.20000 AFIX 0 C21 1 0.135971 0.076566 0.452915 11.00000 0.04863 0.02820 = 0.03992 -0.00207 0.03787 -0.00077 AFIX 43 H21A 5 0.133109 0.041400 0.421482 11.00000 -1.20000 AFIX 0 N3 3 0.137596 0.717345 0.373960 11.00000 0.21572 0.03565 = 0.16809 0.01387 0.17779 0.01710 C23 1 0.120830 0.562175 0.318718 11.00000 0.10142 0.03798 = 0.08859 0.00592 0.08671 0.00695 AFIX 43 H23A 5 0.112439 0.530197 0.283084 11.00000 -1.20000 AFIX 0 C26 1 0.137607 0.557652 0.415230 11.00000 0.12014 0.03722 = 0.09733 0.00545 0.09993 0.00428 C25 1 0.142675 0.662311 0.417691 11.00000 0.21216 0.04548 = 0.15390 0.00143 0.16873 0.00658 C24 1 0.127668 0.666832 0.326128 11.00000 0.15437 0.04685 = 0.13151 0.00767 0.12966 0.00268 AFIX 43 H24A 5 0.125104 0.703940 0.295440 11.00000 -1.20000 AFIX 0 C20 1 0.139776 0.025051 0.498858 11.00000 0.05009 0.02436 = 0.04189 -0.00168 0.03743 -0.00207 AFIX 43 H20A 5 0.137590 -0.045779 0.496392 11.00000 -1.20000 AFIX 0 N2 3 0.146398 0.069468 0.546869 11.00000 0.03790 0.02766 = 0.03134 -0.00140 0.02726 -0.00123 O6 4 0.258900 0.337284 0.193262 11.00000 0.09915 0.08551 = 0.06638 -0.01465 0.06382 -0.01713 O7 4 0.280094 0.417125 0.117634 11.00000 0.11929 0.10270 = 0.10414 -0.01373 0.07616 -0.02509 O8 4 0.445579 0.409843 0.186611 10.50000 0.17733 0.12712 = 0.14272 -0.00623 0.08195 -0.01789 H15A 5 0.101888 0.236755 0.138076 11.00000 0.03121 H26A 5 0.138866 0.523594 0.446193 11.00000 0.06977 H3A 5 0.451608 -0.056623 0.384681 11.00000 0.02656 H5A 5 0.614590 0.163174 0.544481 11.00000 0.04479 H25A 5 0.150354 0.694763 0.452384 11.00000 0.12227 H16A 5 0.120360 0.309903 0.225406 11.00000 0.04720 HW6A 5 0.239372 0.382657 0.200597 11.00000 0.16011 HW6B 5 0.248576 0.397687 0.174545 11.00000 0.10535 H5B 5 0.644389 -0.003340 0.552590 11.00000 0.07433 HW8A 5 0.500000 0.407893 0.250000 10.50000 0.04458 HW7A 5 0.340596 0.412492 0.143389 11.00000 0.03562 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 -1.0000 REM b in Cc New: C2/c REM R1 = 0.0383 for 3655 Fo > 4sig(Fo) and 0.0543 for all 4584 data REM 412 parameters refined using 27 restraints END WGHT 0.0276 0.0000 REM Highest difference peak 0.584, deepest hole -0.499, 1-sigma level 0.080 Q1 1 0.1510 -0.0279 0.0898 11.00000 0.05 0.43 Q2 1 0.0831 0.0562 0.0438 11.00000 0.05 0.43 Q3 1 0.1791 0.0033 0.1698 11.00000 0.05 0.41 Q4 1 0.7233 0.0598 0.6616 11.00000 0.05 0.41 Q5 1 0.1595 0.0753 0.1055 11.00000 0.05 0.39 Q6 1 0.0723 0.0198 0.0473 11.00000 0.05 0.39 Q7 1 0.1020 -0.0313 0.1159 11.00000 0.05 0.38 Q8 1 0.0188 0.9180 0.2822 11.00000 0.05 0.36 Q9 1 0.4196 0.1310 0.3449 11.00000 0.05 0.36 Q10 1 0.4381 0.3522 0.3794 11.00000 0.05 0.35 Q11 1 0.1601 0.1203 0.1906 11.00000 0.05 0.34 Q12 1 0.1287 0.9118 0.3487 11.00000 0.05 0.34 Q13 1 0.5291 0.1704 0.4504 11.00000 0.05 0.32 Q14 1 0.0896 0.0727 0.1018 11.00000 0.05 0.32 Q15 1 0.1226 -0.0919 0.1612 11.00000 0.05 0.31 Q16 1 0.0904 0.2291 0.2729 11.00000 0.05 0.31 Q17 1 0.0924 0.1382 0.3404 11.00000 0.05 0.30 Q18 1 0.0219 0.1198 0.0032 11.00000 0.05 0.30 Q19 1 0.6797 0.2850 0.5958 11.00000 0.05 0.29 Q20 1 0.3669 0.0638 0.3074 11.00000 0.05 0.28 Q21 1 0.2298 0.0080 0.2227 11.00000 0.05 0.28 Q22 1 0.8024 0.1365 0.6691 11.00000 0.05 0.28 Q23 1 0.5310 0.1545 0.0031 11.00000 0.05 0.28 Q24 1 0.0489 -0.0628 0.1049 11.00000 0.05 0.27 Q25 1 0.0797 0.1515 0.2496 11.00000 0.05 0.26 Q26 1 0.1518 0.1401 0.3588 11.00000 0.05 0.26 Q27 1 0.1695 0.1892 0.4865 11.00000 0.05 0.26 Q28 1 -0.0207 -0.0174 0.0049 11.00000 0.05 0.25 Q29 1 0.0815 0.3007 0.2955 11.00000 0.05 0.25 Q30 1 0.2721 0.0648 0.1959 11.00000 0.05 0.25 Q31 1 0.1994 0.3207 0.3286 11.00000 0.05 0.25 Q32 1 0.1487 0.3720 0.4444 11.00000 0.05 0.25 Q33 1 0.3994 0.2414 0.3190 11.00000 0.05 0.25 Q34 1 0.0816 0.0715 0.1734 11.00000 0.05 0.25 Q35 1 0.1416 0.7735 0.3858 11.00000 0.05 0.25 Q36 1 0.1108 0.1328 0.4387 11.00000 0.05 0.24 Q37 1 0.4921 0.0363 0.4312 11.00000 0.05 0.24 Q38 1 0.4121 0.0577 0.3710 11.00000 0.05 0.24 Q39 1 0.0716 0.2260 0.2216 11.00000 0.05 0.24 Q40 1 0.7416 0.2425 0.6653 11.00000 0.05 0.24 Q41 1 0.7684 0.1040 0.6597 11.00000 0.05 0.24 Q42 1 0.2287 0.0290 0.2959 11.00000 0.05 0.24 Q43 1 0.0000 0.6319 0.2500 10.50000 0.05 0.23 Q44 1 0.1003 0.3619 0.3693 11.00000 0.05 0.23 Q45 1 0.1802 -0.1395 0.5117 11.00000 0.05 0.23 Q46 1 0.0574 0.4955 0.2436 11.00000 0.05 0.23 Q47 1 0.2783 0.2482 0.2204 11.00000 0.05 0.23 Q48 1 0.0000 0.4975 0.2500 10.50000 0.05 0.23 Q49 1 0.0989 0.2238 0.3251 11.00000 0.05 0.23 Q50 1 0.1895 0.5423 0.4745 11.00000 0.05 0.23 ; _shelx_res_checksum 71856 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 0.13148(2) 0.02086(2) 0.10988(2) 0.02513(10) Uani 1 1 d . . . . . O1 O 0.27612(18) -0.0362(2) 0.24380(15) 0.0429(8) Uani 1 1 d . U . . . O3 O 0.57372(18) 0.3442(2) 0.53397(15) 0.0453(8) Uani 1 1 d . U . . . O4 O 0.44409(18) 0.3867(2) 0.41039(15) 0.0401(7) Uani 1 1 d . U . . . O2 O 0.26271(17) 0.1201(2) 0.20717(15) 0.0405(7) Uani 1 1 d . U . . . O5 O 0.6113(3) -0.0288(3) 0.5230(2) 0.0713(14) Uani 1 1 d . . . . . N4 N 0.1216(2) 0.1907(3) 0.35658(18) 0.0339(8) Uani 1 1 d . . . . . N6 N 0.1146(2) 0.3496(3) 0.31165(18) 0.0349(8) Uani 1 1 d . . . . . N5 N 0.1303(2) 0.3430(3) 0.40793(19) 0.0353(8) Uani 1 1 d . . . . . N1 N 0.0967(2) 0.0998(3) 0.16191(17) 0.0323(8) Uani 1 1 d . . . . . C9 C 0.1143(2) 0.2487(3) 0.3116(2) 0.0312(10) Uani 1 1 d . . . . . C12 C 0.1072(2) 0.1964(3) 0.2589(2) 0.0308(10) Uani 1 1 d . . . . . C16 C 0.1102(3) 0.2514(4) 0.2181(3) 0.0388(11) Uani 1 1 d . . . . . C13 C 0.0978(3) 0.0918(4) 0.2497(2) 0.0409(11) Uani 1 1 d . . . . . H13A H 0.0950 0.0523 0.2761 0.049 Uiso 1 1 calc R U . . . C15 C 0.1045(3) 0.2005(4) 0.1701(3) 0.0393(11) Uani 1 1 d . . . . . C17 C 0.1365(2) 0.1823(3) 0.4540(2) 0.0287(9) Uani 1 1 d . . . . . C14 C 0.0927(3) 0.0472(3) 0.2009(2) 0.0402(11) Uani 1 1 d . . . . . H14A H 0.0862 -0.0233 0.1948 0.048 Uiso 1 1 calc R U . . . C10 C 0.1233(2) 0.3934(3) 0.3611(2) 0.0321(10) Uani 1 1 d . . . . . C11 C 0.1288(2) 0.2418(3) 0.4032(2) 0.0300(9) Uani 1 1 d . . . . . C22 C 0.1266(3) 0.5060(3) 0.3649(3) 0.0421(11) Uani 1 1 d . . . . . C2 C 0.3948(2) 0.0837(3) 0.3421(2) 0.0323(10) Uani 1 1 d . . . . . C7 C 0.4095(2) 0.1852(3) 0.3629(2) 0.0319(10) Uani 1 1 d . . . . . H7A H 0.3651 0.2335 0.3255 0.038 Uiso 1 1 calc R U . . . C3 C 0.4628(3) 0.0122(4) 0.3973(2) 0.0386(11) Uani 1 1 d . . . . . C6 C 0.4900(2) 0.2153(3) 0.4392(2) 0.0274(9) Uani 1 1 d . . . . . C5 C 0.5578(3) 0.1440(3) 0.4939(2) 0.0335(10) Uani 1 1 d . . . . . C4 C 0.5443(3) 0.0437(3) 0.4717(2) 0.0393(11) Uani 1 1 d . . . . . C1 C 0.3057(3) 0.0528(4) 0.2593(2) 0.0357(10) Uani 1 1 d . . . . . C8 C 0.5036(2) 0.3245(3) 0.4630(2) 0.0289(9) Uani 1 1 d . . . . . C18 C 0.1441(2) 0.2299(3) 0.5042(2) 0.0337(10) Uani 1 1 d . . . . . H18A H 0.1454 0.3006 0.5071 0.040 Uiso 1 1 calc R U . . . C19 C 0.1496(2) 0.1717(3) 0.5493(2) 0.0353(10) Uani 1 1 d . . . . . H19A H 0.1559 0.2048 0.5834 0.042 Uiso 1 1 calc R U . . . C21 C 0.1360(3) 0.0766(3) 0.4529(2) 0.0345(10) Uani 1 1 d . . . . . H21A H 0.1331 0.0414 0.4215 0.041 Uiso 1 1 calc R U . . . N3 N 0.1376(5) 0.7173(4) 0.3740(4) 0.103(2) Uani 1 1 d . . . . . C23 C 0.1208(4) 0.5622(4) 0.3187(3) 0.0593(14) Uani 1 1 d . . . . . H23A H 0.1124 0.5302 0.2831 0.071 Uiso 1 1 calc R U . . . C26 C 0.1376(4) 0.5577(5) 0.4152(4) 0.0648(16) Uani 1 1 d . . . . . C25 C 0.1427(6) 0.6623(5) 0.4177(5) 0.103(3) Uani 1 1 d . . . . . C24 C 0.1277(5) 0.6668(5) 0.3261(4) 0.087(2) Uani 1 1 d . . . . . H24A H 0.1251 0.7039 0.2954 0.104 Uiso 1 1 calc R U . . . C20 C 0.1398(3) 0.0251(3) 0.4989(2) 0.0367(10) Uani 1 1 d . . . . . H20A H 0.1376 -0.0458 0.4964 0.044 Uiso 1 1 calc R U . . . N2 N 0.1464(2) 0.0695(3) 0.54687(17) 0.0320(8) Uani 1 1 d . . . . . O6 O 0.2589(3) 0.3373(4) 0.1933(3) 0.0847(12) Uani 1 1 d D U . . . O7 O 0.2801(4) 0.4171(4) 0.1176(3) 0.1233(18) Uani 1 1 d D U . . . O8 O 0.4456(9) 0.4098(11) 0.1866(7) 0.206(6) Uani 0.5 1 d . U P . . H15A H 0.102(2) 0.237(3) 0.138(2) 0.031(11) Uiso 1 1 d . . . . . H26A H 0.139(3) 0.524(4) 0.446(3) 0.070(16) Uiso 1 1 d . . . . . H3A H 0.452(2) -0.057(3) 0.3847(19) 0.027(10) Uiso 1 1 d . . . . . H5A H 0.615(3) 0.163(3) 0.544(2) 0.045(12) Uiso 1 1 d . . . . . H25A H 0.150(4) 0.695(5) 0.452(4) 0.12(3) Uiso 1 1 d . . . . . H16A H 0.120(3) 0.310(3) 0.225(2) 0.047(15) Uiso 1 1 d . . . . . HW6A H 0.239(5) 0.383(5) 0.201(5) 0.16(4) Uiso 1 1 d D . . . . HW6B H 0.249(5) 0.398(3) 0.175(4) 0.11(3) Uiso 1 1 d D . . . . H5B H 0.644(4) -0.003(5) 0.553(3) 0.07(3) Uiso 1 1 d . . . . . HW8A H 0.5000 0.408(5) 0.2500 0.045(17) Uiso 1 2 d S . P . . HW7A H 0.3406(17) 0.412(3) 0.143(2) 0.036(12) 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 0.02742(15) 0.02135(17) 0.01984(15) -0.00153(12) 0.01673(14) -0.00156(12) O1 0.0372(15) 0.034(2) 0.0351(16) -0.0113(13) 0.0225(14) -0.0078(14) O3 0.0517(16) 0.0319(18) 0.0298(16) -0.0117(13) 0.0262(15) -0.0073(14) O4 0.0483(16) 0.0263(17) 0.0417(16) 0.0024(13) 0.0342(15) 0.0098(14) O2 0.0313(14) 0.047(2) 0.0245(14) -0.0054(13) 0.0172(13) -0.0077(14) O5 0.058(2) 0.039(2) 0.044(2) 0.0017(19) 0.021(2) 0.024(2) N4 0.0407(18) 0.033(2) 0.0366(19) -0.0028(16) 0.0322(17) -0.0041(16) N6 0.0437(19) 0.031(2) 0.042(2) 0.0050(16) 0.0366(18) 0.0048(17) N5 0.0451(19) 0.032(2) 0.045(2) 0.0020(16) 0.0389(18) 0.0003(17) N1 0.0385(17) 0.028(2) 0.0366(18) -0.0002(15) 0.0309(17) -0.0007(16) C9 0.030(2) 0.035(3) 0.031(2) 0.0031(18) 0.0244(19) 0.0002(19) C12 0.033(2) 0.031(3) 0.032(2) 0.0039(18) 0.0262(19) 0.0003(18) C16 0.057(3) 0.025(3) 0.049(3) 0.000(2) 0.045(3) 0.001(2) C13 0.061(3) 0.035(3) 0.048(3) 0.004(2) 0.048(2) -0.003(2) C15 0.058(3) 0.034(3) 0.049(3) 0.003(2) 0.048(2) -0.001(2) C17 0.0283(19) 0.030(3) 0.029(2) -0.0007(17) 0.0224(18) -0.0033(18) C14 0.051(3) 0.031(3) 0.045(3) -0.004(2) 0.039(2) -0.007(2) C10 0.039(2) 0.028(3) 0.041(2) 0.0026(19) 0.034(2) 0.0016(19) C11 0.029(2) 0.033(3) 0.031(2) 0.0017(18) 0.0242(19) -0.0009(18) C22 0.060(3) 0.031(3) 0.064(3) 0.004(2) 0.055(3) 0.005(2) C2 0.0279(19) 0.032(3) 0.027(2) -0.0080(18) 0.0186(18) -0.0028(18) C7 0.0279(19) 0.027(2) 0.026(2) 0.0031(17) 0.0173(18) 0.0070(18) C3 0.044(2) 0.024(3) 0.038(2) -0.011(2) 0.030(2) 0.000(2) C6 0.0282(19) 0.025(2) 0.0244(19) -0.0056(16) 0.0193(18) -0.0017(17) C5 0.027(2) 0.031(3) 0.022(2) -0.0041(18) 0.0143(19) 0.0020(18) C4 0.032(2) 0.033(3) 0.029(2) 0.0039(19) 0.018(2) 0.0109(19) C1 0.033(2) 0.044(3) 0.033(2) -0.011(2) 0.027(2) -0.005(2) C8 0.035(2) 0.028(3) 0.031(2) 0.0010(18) 0.028(2) -0.0003(19) C18 0.043(2) 0.027(2) 0.037(2) -0.0020(18) 0.033(2) -0.0040(19) C19 0.042(2) 0.033(3) 0.036(2) -0.0045(19) 0.032(2) -0.005(2) C21 0.049(2) 0.028(3) 0.040(2) -0.0021(19) 0.038(2) -0.001(2) N3 0.216(6) 0.036(3) 0.168(5) 0.014(3) 0.178(6) 0.017(4) C23 0.101(4) 0.038(3) 0.089(4) 0.006(3) 0.087(4) 0.007(3) C26 0.120(5) 0.037(3) 0.097(4) 0.005(3) 0.100(4) 0.004(3) C25 0.212(8) 0.045(4) 0.154(7) 0.001(4) 0.169(7) 0.007(5) C24 0.154(6) 0.047(4) 0.132(6) 0.008(4) 0.130(5) 0.003(4) C20 0.050(2) 0.024(2) 0.042(2) -0.0017(19) 0.037(2) -0.002(2) N2 0.0379(17) 0.028(2) 0.0313(18) -0.0014(15) 0.0273(16) -0.0012(16) O6 0.099(3) 0.086(4) 0.066(3) -0.015(2) 0.064(2) -0.017(3) O7 0.119(4) 0.103(4) 0.104(3) -0.014(3) 0.076(3) -0.025(3) O8 0.177(8) 0.127(8) 0.143(7) -0.006(7) 0.082(6) -0.018(7) 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' Cd Cd -0.8075 1.2024 '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' H H 0.0000 0.0000 '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 127.94(10) 8_455 4_545 ? O3 Cd1 O2 85.33(10) 8_455 . ? O4 Cd1 O2 143.33(10) 4_545 . ? O3 Cd1 N2 92.62(11) 8_455 6 ? O4 Cd1 N2 87.55(11) 4_545 6 ? O2 Cd1 N2 108.14(10) . 6 ? O3 Cd1 N1 88.33(11) 8_455 . ? O4 Cd1 N1 85.56(11) 4_545 . ? O2 Cd1 N1 79.91(10) . . ? N2 Cd1 N1 171.94(11) 6 . ? O3 Cd1 O1 139.75(10) 8_455 . ? O4 Cd1 O1 91.52(10) 4_545 . ? O2 Cd1 O1 54.51(10) . . ? N2 Cd1 O1 97.24(10) 6 . ? N1 Cd1 O1 87.13(10) . . ? O3 Cd1 C1 112.72(13) 8_455 . ? O4 Cd1 C1 117.07(12) 4_545 . ? O2 Cd1 C1 27.40(12) . . ? N2 Cd1 C1 106.32(11) 6 . ? N1 Cd1 C1 80.61(11) . . ? O1 Cd1 C1 27.26(11) . . ? C1 O1 Cd1 88.4(2) . . ? C8 O3 Cd1 136.5(3) . 8_556 ? C8 O4 Cd1 139.2(3) . 4 ? C1 O2 Cd1 94.3(3) . . ? C4 O5 H5B 103(6) . . ? C11 N4 C9 115.0(4) . . ? C9 N6 C10 115.4(4) . . ? C10 N5 C11 115.3(4) . . ? C15 N1 C14 117.6(4) . . ? C15 N1 Cd1 118.4(3) . . ? C14 N1 Cd1 121.7(3) . . ? N6 C9 N4 124.8(4) . . ? N6 C9 C12 117.3(4) . . ? N4 C9 C12 117.8(4) . . ? C16 C12 C13 118.4(4) . . ? C16 C12 C9 120.4(4) . . ? C13 C12 C9 121.1(4) . . ? C12 C16 C15 119.1(5) . . ? C12 C16 H16A 120(4) . . ? C15 C16 H16A 120(4) . . ? C14 C13 C12 118.7(4) . . ? C14 C13 H13A 120.6 . . ? C12 C13 H13A 120.6 . . ? N1 C15 C16 122.8(4) . . ? N1 C15 H15A 116(2) . . ? C16 C15 H15A 121(2) . . ? C18 C17 C21 117.7(4) . . ? C18 C17 C11 121.3(4) . . ? C21 C17 C11 121.0(4) . . ? N1 C14 C13 123.2(4) . . ? N1 C14 H14A 118.4 . . ? C13 C14 H14A 118.4 . . ? N6 C10 N5 124.6(4) . . ? N6 C10 C22 117.4(4) . . ? N5 C10 C22 118.0(4) . . ? N4 C11 N5 124.8(4) . . ? N4 C11 C17 117.8(4) . . ? N5 C11 C17 117.4(4) . . ? C26 C22 C23 117.7(5) . . ? C26 C22 C10 121.6(4) . . ? C23 C22 C10 120.7(4) . . ? C7 C2 C3 119.8(3) . . ? C7 C2 C1 119.2(4) . . ? C3 C2 C1 121.0(4) . . ? C2 C7 C6 120.3(3) . . ? C2 C7 H7A 119.9 . . ? C6 C7 H7A 119.9 . . ? C4 C3 C2 119.4(4) . . ? C4 C3 H3A 120(2) . . ? C2 C3 H3A 120(2) . . ? C7 C6 C5 119.7(4) . . ? C7 C6 C8 120.3(3) . . ? C5 C6 C8 120.0(3) . . ? C4 C5 C6 119.5(4) . . ? C4 C5 H5A 119(3) . . ? C6 C5 H5A 121(3) . . ? C3 C4 O5 117.3(4) . . ? C3 C4 C5 121.1(4) . . ? O5 C4 C5 121.6(4) . . ? O1 C1 O2 122.1(4) . . ? O1 C1 C2 120.6(4) . . ? O2 C1 C2 117.3(4) . . ? O1 C1 Cd1 64.4(2) . . ? O2 C1 Cd1 58.3(2) . . ? C2 C1 Cd1 170.6(3) . . ? O4 C8 O3 126.0(4) . . ? O4 C8 C6 117.3(3) . . ? O3 C8 C6 116.7(3) . . ? C19 C18 C17 119.3(4) . . ? C19 C18 H18A 120.3 . . ? C17 C18 H18A 120.3 . . ? N2 C19 C18 123.4(4) . . ? N2 C19 H19A 118.3 . . ? C18 C19 H19A 118.3 . . ? C20 C21 C17 118.8(4) . . ? C20 C21 H21A 120.6 . . ? C17 C21 H21A 120.6 . . ? C24 N3 C25 116.5(6) . . ? C22 C23 C24 118.8(5) . . ? C22 C23 H23A 120.6 . . ? C24 C23 H23A 120.6 . . ? C22 C26 C25 119.1(6) . . ? C22 C26 H26A 121(3) . . ? C25 C26 H26A 119(3) . . ? N3 C25 C26 123.9(6) . . ? N3 C25 H25A 119(4) . . ? C26 C25 H25A 117(4) . . ? N3 C24 C23 124.0(6) . . ? N3 C24 H24A 118.0 . . ? C23 C24 H24A 118.0 . . ? N2 C20 C21 124.3(4) . . ? N2 C20 H20A 117.8 . . ? C21 C20 H20A 117.8 . . ? C20 N2 C19 116.5(4) . . ? C20 N2 Cd1 122.5(3) . 6_556 ? C19 N2 Cd1 120.5(3) . 6_556 ? HW6A O6 HW6B 63(6) . . ? 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 2.211(3) 8_455 ? Cd1 O4 2.228(3) 4_545 ? Cd1 O2 2.326(3) . ? Cd1 N2 2.327(3) 6 ? Cd1 N1 2.352(3) . ? Cd1 O1 2.459(3) . ? Cd1 C1 2.727(4) . ? O1 C1 1.250(5) . ? O3 C8 1.245(4) . ? O3 Cd1 2.211(3) 8_556 ? O4 C8 1.242(4) . ? O4 Cd1 2.228(3) 4 ? O2 C1 1.259(5) . ? O5 C4 1.374(5) . ? O5 H5B 0.62(5) . ? N4 C11 1.328(5) . ? N4 C9 1.337(5) . ? N6 C9 1.324(5) . ? N6 C10 1.331(5) . ? N5 C10 1.331(5) . ? N5 C11 1.333(5) . ? N1 C15 1.329(5) . ? N1 C14 1.333(5) . ? C9 C12 1.485(5) . ? C12 C16 1.374(6) . ? C12 C13 1.381(6) . ? C16 C15 1.379(6) . ? C16 H16A 0.78(4) . ? C13 C14 1.373(6) . ? C13 H13A 0.9300 . ? C15 H15A 0.96(4) . ? C17 C18 1.385(5) . ? C17 C21 1.387(5) . ? C17 C11 1.478(5) . ? C14 H14A 0.9300 . ? C10 C22 1.478(6) . ? C22 C26 1.367(6) . ? C22 C23 1.373(6) . ? C2 C7 1.382(5) . ? C2 C3 1.389(6) . ? C2 C1 1.503(5) . ? C7 C6 1.382(5) . ? C7 H7A 0.9300 . ? C3 C4 1.372(6) . ? C3 H3A 0.93(4) . ? C6 C5 1.385(5) . ? C6 C8 1.501(5) . ? C5 C4 1.377(6) . ? C5 H5A 0.93(4) . ? C18 C19 1.368(5) . ? C18 H18A 0.9300 . ? C19 N2 1.342(5) . ? C19 H19A 0.9300 . ? C21 C20 1.366(5) . ? C21 H21A 0.9300 . ? N3 C24 1.315(7) . ? N3 C25 1.320(8) . ? C23 C24 1.379(7) . ? C23 H23A 0.9300 . ? C26 C25 1.375(8) . ? C26 H26A 0.94(5) . ? C25 H25A 0.92(6) . ? C24 H24A 0.9300 . ? C20 N2 1.329(5) . ? C20 H20A 0.9300 . ? N2 Cd1 2.327(3) 6_556 ? O6 HW6A 0.86(2) . ? O6 HW6B 0.87(2) . ? O7 HW7A 0.965(18) . ? O8 HW8A 1.087(12) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 N6 C9 N4 0.3(5) . . . . ? C10 N6 C9 C12 -178.4(3) . . . . ? C11 N4 C9 N6 0.5(5) . . . . ? C11 N4 C9 C12 179.2(3) . . . . ? N6 C9 C12 C16 6.3(5) . . . . ? N4 C9 C12 C16 -172.5(4) . . . . ? N6 C9 C12 C13 -173.9(4) . . . . ? N4 C9 C12 C13 7.3(5) . . . . ? C13 C12 C16 C15 -0.5(6) . . . . ? C9 C12 C16 C15 179.3(4) . . . . ? C16 C12 C13 C14 0.6(6) . . . . ? C9 C12 C13 C14 -179.2(4) . . . . ? C14 N1 C15 C16 1.3(6) . . . . ? Cd1 N1 C15 C16 -162.1(3) . . . . ? C12 C16 C15 N1 -0.5(7) . . . . ? C15 N1 C14 C13 -1.2(6) . . . . ? Cd1 N1 C14 C13 161.6(3) . . . . ? C12 C13 C14 N1 0.2(6) . . . . ? C9 N6 C10 N5 -0.8(5) . . . . ? C9 N6 C10 C22 178.3(3) . . . . ? C11 N5 C10 N6 0.4(5) . . . . ? C11 N5 C10 C22 -178.6(3) . . . . ? C9 N4 C11 N5 -0.9(5) . . . . ? C9 N4 C11 C17 179.6(3) . . . . ? C10 N5 C11 N4 0.5(5) . . . . ? C10 N5 C11 C17 180.0(3) . . . . ? C18 C17 C11 N4 -179.9(3) . . . . ? C21 C17 C11 N4 -0.1(5) . . . . ? C18 C17 C11 N5 0.6(5) . . . . ? C21 C17 C11 N5 -179.6(3) . . . . ? N6 C10 C22 C26 -178.4(4) . . . . ? N5 C10 C22 C26 0.7(6) . . . . ? N6 C10 C22 C23 0.1(6) . . . . ? N5 C10 C22 C23 179.2(4) . . . . ? C3 C2 C7 C6 -2.6(6) . . . . ? C1 C2 C7 C6 178.6(4) . . . . ? C7 C2 C3 C4 -0.7(7) . . . . ? C1 C2 C3 C4 178.1(4) . . . . ? C2 C7 C6 C5 2.9(6) . . . . ? C2 C7 C6 C8 -176.3(4) . . . . ? C7 C6 C5 C4 0.0(6) . . . . ? C8 C6 C5 C4 179.2(4) . . . . ? C2 C3 C4 O5 -176.5(4) . . . . ? C2 C3 C4 C5 3.7(7) . . . . ? C6 C5 C4 C3 -3.4(7) . . . . ? C6 C5 C4 O5 176.9(4) . . . . ? Cd1 O1 C1 O2 -8.3(4) . . . . ? Cd1 O1 C1 C2 171.0(3) . . . . ? Cd1 O2 C1 O1 8.9(4) . . . . ? Cd1 O2 C1 C2 -170.5(3) . . . . ? C7 C2 C1 O1 -155.8(4) . . . . ? C3 C2 C1 O1 25.4(6) . . . . ? C7 C2 C1 O2 23.6(6) . . . . ? C3 C2 C1 O2 -155.3(4) . . . . ? Cd1 O4 C8 O3 -40.4(6) 4 . . . ? Cd1 O4 C8 C6 139.2(3) 4 . . . ? Cd1 O3 C8 O4 5.0(7) 8_556 . . . ? Cd1 O3 C8 C6 -174.7(3) 8_556 . . . ? C7 C6 C8 O4 -6.4(5) . . . . ? C5 C6 C8 O4 174.4(4) . . . . ? C7 C6 C8 O3 173.3(4) . . . . ? C5 C6 C8 O3 -5.9(5) . . . . ? C21 C17 C18 C19 -0.8(5) . . . . ? C11 C17 C18 C19 179.0(3) . . . . ? C17 C18 C19 N2 -1.3(6) . . . . ? C18 C17 C21 C20 2.2(5) . . . . ? C11 C17 C21 C20 -177.6(3) . . . . ? C26 C22 C23 C24 0.9(8) . . . . ? C10 C22 C23 C24 -177.6(5) . . . . ? C23 C22 C26 C25 -0.2(9) . . . . ? C10 C22 C26 C25 178.3(6) . . . . ? C24 N3 C25 C26 -0.4(13) . . . . ? C22 C26 C25 N3 0.0(12) . . . . ? C25 N3 C24 C23 1.2(11) . . . . ? C22 C23 C24 N3 -1.5(10) . . . . ? C17 C21 C20 N2 -1.8(6) . . . . ? C21 C20 N2 C19 -0.1(6) . . . . ? C21 C20 N2 Cd1 171.0(3) . . . 6_556 ? C18 C19 N2 C20 1.7(6) . . . . ? C18 C19 N2 Cd1 -169.6(3) . . . 6_556 ?