#------------------------------------------------------------------------------ #$Date: 2020-05-19 07:20:57 +0300 (Tue, 19 May 2020) $ #$Revision: 252169 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240555.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_7240555 loop_ _publ_author_name 'Zhou, Shan-He' 'Wang, Jun' 'Liu, Yi-Wei' 'Zhong, Yuyu' 'Sun, Yan-Chun' 'Xie, Bin' 'Ma, Aiqing' 'Singh, Amita' 'Muddassir, Mohd.' 'Kumar, Abhinav' _publ_section_title ; Structures and photocatalytic properties of two new Zn(ii) coordination polymers based on semi-rigid V-shaped multicarboxylate ligands ; _journal_issue 32 _journal_name_full 'RSC Advances' _journal_page_first 18721 _journal_paper_doi 10.1039/D0RA02222E _journal_volume 10 _journal_year 2020 _chemical_formula_moiety 'C25 H18 N2 O8 Zn' _chemical_formula_sum 'C25 H18 N2 O8 Zn' _chemical_formula_weight 539.80 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-02-03 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 111.943(2) _cell_angle_beta 102.760(2) _cell_angle_gamma 106.552(2) _cell_formula_units_Z 2 _cell_length_a 9.9215(14) _cell_length_b 11.0863(16) _cell_length_c 12.2729(17) _cell_measurement_reflns_used 3197 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.6448 _cell_measurement_theta_min 2.3032 _cell_volume 1116.0(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.941 _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 0.0157 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 6839 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.736 _diffrn_reflns_theta_min 2.439 _exptl_absorpt_coefficient_mu 1.157 _exptl_crystal_density_diffrn 1.606 _exptl_crystal_description block _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.318 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 332 _refine_ls_number_reflns 5246 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0326 _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^)+(0.0477P)^2^+0.2011P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0824 _refine_ls_wR_factor_ref 0.0866 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4233 _reflns_number_total 5246 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra02222e2.cif _cod_data_source_block yyy _cod_database_code 7240555 _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 0.738 _shelx_estimated_absorpt_t_max 0.836 _shelx_res_file ; yyy.res created by SHELXL-2014/7 TITL YYY in P1 New: P-1 CELL 0.71073 9.9215 11.0863 12.2729 111.943 102.760 106.552 ZERR 1 0.0014 0.0016 0.0017 0.002 0.002 0.002 LATT 1 SFAC C H N O Zn UNIT 50 36 4 16 2 L.S. 20 ACTA BOND $H FMAP 2 PLAN 9 HTAB O8 O4_$5 HTAB O8 O1_$4 HTAB C17 O6_$3 HTAB C22 O2_$2 HTAB C16 O6_$3 HTAB C19 O2_$2 HTAB C25 O8 HTAB O5 O3_$1 HTAB CONF SIZE 0.28 0.18 0.16 EQIV $1 x, y, z-1 HTAB O5 O3_$1 HTAB C25 O8 EQIV $2 -x+1, -y, -z+1 HTAB C19 O2_$2 EQIV $3 -x+1, -y+1, -z HTAB C16 O6_$3 HTAB C22 O2_$2 HTAB C17 O6_$3 EQIV $4 -x+1, -y, -z HTAB O8 O1_$4 EQIV $5 -x, -y, -z HTAB O8 O4_$5 HTAB O5 O3_$1 HTAB C25 O8 HTAB C19 O2_$2 HTAB C16 O6_$3 HTAB C22 O2_$2 HTAB C17 O6_$3 HTAB O8 O1_$4 HTAB O8 O4_$5 DFIX 0.82 H8A O8 H8B O8 DFIX 1.25 H8A H8B TEMP 23 WGHT 0.047700 0.201100 FVAR 0.18153 O3 4 -0.174200 0.073868 0.214793 11.00000 0.02584 0.04458 = 0.03389 0.01631 0.01541 0.00766 C8 1 -0.144439 0.147646 0.158345 11.00000 0.01817 0.03320 = 0.02714 0.00459 0.00672 0.00558 ZN1 5 0.611628 0.039701 0.221565 11.00000 0.02192 0.03231 = 0.02485 0.01623 0.00973 0.01229 O8 4 0.500738 -0.135147 0.040572 11.00000 0.02850 0.04132 = 0.02584 0.01631 0.00823 0.01438 O1 4 0.473115 0.130439 0.173894 11.00000 0.02814 0.04828 = 0.03536 0.02533 0.01655 0.02287 O2 4 0.305128 -0.005727 0.216482 11.00000 0.04975 0.05644 = 0.06042 0.04516 0.03026 0.03183 O7 4 0.226902 0.418222 0.044362 11.00000 0.04689 0.02497 = 0.03216 0.01639 0.01413 0.01119 O6 4 0.103824 0.369852 -0.503554 11.00000 0.10092 0.04902 = 0.04441 0.03147 0.02236 0.01553 O5 4 -0.001844 0.143696 -0.548874 11.00000 0.04661 0.04361 = 0.03315 0.01942 0.00861 0.01384 AFIX 147 H5 2 -0.035601 0.132965 -0.620727 11.00000 -1.50000 AFIX 0 O4 4 -0.231686 0.193537 0.118015 11.00000 0.02503 0.07157 = 0.07931 0.04092 0.01587 0.02583 N1 3 0.688173 0.179189 0.416776 11.00000 0.03038 0.03306 = 0.02822 0.01735 0.01338 0.01454 N2 3 0.592836 -0.100945 0.300454 11.00000 0.02302 0.03115 = 0.02905 0.01524 0.00987 0.01022 C1 1 0.345770 0.087431 0.185886 11.00000 0.02959 0.03670 = 0.02281 0.01579 0.01220 0.01734 C3 1 0.104838 0.123176 0.173363 11.00000 0.02322 0.02583 = 0.02161 0.01187 0.00985 0.00877 AFIX 43 H3 2 0.078564 0.059106 0.204790 11.00000 -1.20000 AFIX 0 C21 1 0.642792 -0.039356 0.427171 11.00000 0.02222 0.03466 = 0.03008 0.01908 0.01108 0.01229 C4 1 0.005942 0.182313 0.142856 11.00000 0.01964 0.02738 = 0.01937 0.00742 0.00651 0.00720 C6 1 0.182723 0.313729 0.082033 11.00000 0.03372 0.02393 = 0.02434 0.01249 0.01198 0.01023 C20 1 0.691744 0.117464 0.492456 11.00000 0.02360 0.03409 = 0.02788 0.01731 0.01248 0.01271 C11 1 0.088700 0.205605 -0.300331 11.00000 0.03680 0.02712 = 0.03511 0.01508 0.01213 0.01129 AFIX 43 H11 2 0.045859 0.111245 -0.362627 11.00000 -1.20000 AFIX 0 C9 1 0.186965 0.376909 -0.082844 11.00000 0.02971 0.02956 = 0.03204 0.01795 0.01218 0.01298 C2 1 0.242559 0.158315 0.157629 11.00000 0.02258 0.02693 = 0.02318 0.01095 0.00946 0.01048 C10 1 0.126256 0.236485 -0.174650 11.00000 0.04104 0.02480 = 0.03789 0.01892 0.01415 0.01106 AFIX 43 H10 2 0.110854 0.163689 -0.152214 11.00000 -1.20000 AFIX 0 C5 1 0.044766 0.276998 0.094795 11.00000 0.02598 0.03021 = 0.02741 0.01281 0.00698 0.01425 AFIX 43 H5A 2 -0.021952 0.315135 0.071495 11.00000 -1.20000 AFIX 0 C12 1 0.114053 0.313329 -0.334592 11.00000 0.02845 0.03473 = 0.03505 0.02022 0.01115 0.01177 C7 1 0.282097 0.256562 0.113414 11.00000 0.02428 0.02846 = 0.02970 0.01353 0.01421 0.01066 AFIX 43 H7 2 0.375428 0.283642 0.105034 11.00000 -1.20000 AFIX 0 C25 1 0.543714 -0.242810 0.235934 11.00000 0.02900 0.03378 = 0.03636 0.01478 0.00905 0.01002 AFIX 43 H25 2 0.508714 -0.285896 0.148159 11.00000 -1.20000 AFIX 0 C19 1 0.737693 0.195742 0.621995 11.00000 0.03410 0.04486 = 0.03025 0.02020 0.01407 0.01556 AFIX 43 H19 2 0.737223 0.151040 0.672779 11.00000 -1.20000 AFIX 0 C13 1 0.176814 0.453584 -0.241102 11.00000 0.04891 0.03247 = 0.04211 0.02476 0.01750 0.01449 AFIX 43 H13 2 0.195135 0.526639 -0.263219 11.00000 -1.20000 AFIX 0 C16 1 0.733768 0.320039 0.469237 11.00000 0.04399 0.03450 = 0.04149 0.02087 0.01930 0.01513 AFIX 43 H16 2 0.732439 0.362933 0.417005 11.00000 -1.20000 AFIX 0 C18 1 0.784026 0.340741 0.674200 11.00000 0.04241 0.04475 = 0.02988 0.00831 0.01331 0.01366 AFIX 43 H18 2 0.816159 0.395454 0.761192 11.00000 -1.20000 AFIX 0 C22 1 0.647738 -0.117981 0.491807 11.00000 0.03779 0.04980 = 0.03756 0.02844 0.01494 0.01939 AFIX 43 H22 2 0.684921 -0.073202 0.579656 11.00000 -1.20000 AFIX 0 C17 1 0.782793 0.404740 0.597642 11.00000 0.05063 0.03163 = 0.04176 0.00993 0.01726 0.01219 AFIX 43 H17 2 0.814286 0.502879 0.631644 11.00000 -1.20000 AFIX 0 C14 1 0.212265 0.485721 -0.115859 11.00000 0.04620 0.02438 = 0.03864 0.01613 0.01374 0.01120 AFIX 43 H14 2 0.252996 0.579992 -0.053693 11.00000 -1.20000 AFIX 0 C15 1 0.072887 0.280645 -0.469222 11.00000 0.03640 0.03964 = 0.03843 0.02218 0.01440 0.01505 C24 1 0.543175 -0.326881 0.294705 11.00000 0.03758 0.03247 = 0.05744 0.02400 0.01417 0.01224 AFIX 43 H24 2 0.507050 -0.425140 0.247497 11.00000 -1.20000 AFIX 0 C23 1 0.596886 -0.263225 0.424253 11.00000 0.04118 0.04467 = 0.05948 0.03718 0.01969 0.01859 AFIX 43 H23 2 0.598867 -0.317903 0.466006 11.00000 -1.20000 AFIX 0 H8A 2 0.527806 -0.130256 -0.013293 11.00000 -1.20000 H8B 2 0.411161 -0.153791 0.013620 11.00000 -1.20000 HKLF 4 REM YYY in P1 New: P-1 REM R1 = 0.0326 for 4233 Fo > 4sig(Fo) and 0.0417 for all 4935 data REM 332 parameters refined using 3 restraints END WGHT 0.0428 0.2528 REM Instructions for potential hydrogen bonds HTAB O5 O3_$1 HTAB C25 O8 HTAB C19 O2_$2 HTAB C16 O6_$3 HTAB C22 O2_$2 HTAB C17 O6_$3 HTAB O8 O1_$4 HTAB O8 O4_$5 REM Highest difference peak 0.318, deepest hole -0.370, 1-sigma level 0.062 Q1 1 -0.1251 0.0421 0.2393 11.00000 0.05 0.32 Q2 1 -0.2594 0.1163 0.1387 11.00000 0.05 0.31 Q3 1 0.0211 0.2220 0.1114 11.00000 0.05 0.30 Q4 1 -0.0525 0.1727 0.1529 11.00000 0.05 0.30 Q5 1 0.1777 0.1453 0.1626 11.00000 0.05 0.30 Q6 1 -0.2421 0.1196 0.0460 11.00000 0.05 0.28 Q7 1 0.2370 0.3026 0.1147 11.00000 0.05 0.26 Q8 1 0.6867 -0.0199 0.1952 11.00000 0.05 0.26 Q9 1 -0.2259 0.0267 0.1490 11.00000 0.05 0.25 ; _shelx_res_checksum 90350 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 O3 O -0.17420(16) 0.07387(17) 0.21479(14) 0.0363(4) Uani 1 1 d . . . . . C8 C -0.1444(2) 0.1476(2) 0.15834(19) 0.0309(5) Uani 1 1 d . . . . . Zn1 Zn 0.61163(2) 0.03970(2) 0.22156(2) 0.02484(9) Uani 1 1 d . . . . . O8 O 0.50074(17) -0.13515(17) 0.04057(14) 0.0320(3) Uani 1 1 d D . . . . O1 O 0.47311(16) 0.13044(17) 0.17389(14) 0.0325(3) Uani 1 1 d . . . . . O2 O 0.30513(19) -0.00573(19) 0.21648(17) 0.0450(4) Uani 1 1 d . . . . . O7 O 0.22690(18) 0.41822(15) 0.04436(14) 0.0346(3) Uani 1 1 d . . . . . O6 O 0.1038(3) 0.3699(2) -0.50355(18) 0.0661(6) Uani 1 1 d . . . . . O5 O -0.0018(2) 0.14370(17) -0.54887(15) 0.0429(4) Uani 1 1 d . . . . . H5 H -0.0356 0.1330 -0.6207 0.064 Uiso 1 1 calc R U . . . O4 O -0.23169(18) 0.1935(2) 0.11802(19) 0.0558(5) Uani 1 1 d . . . . . N1 N 0.68817(19) 0.17919(19) 0.41678(16) 0.0286(4) Uani 1 1 d . . . . . N2 N 0.59284(18) -0.10095(18) 0.30045(16) 0.0275(4) Uani 1 1 d . . . . . C1 C 0.3458(2) 0.0874(2) 0.18589(18) 0.0276(4) Uani 1 1 d . . . . . C3 C 0.1048(2) 0.1232(2) 0.17336(17) 0.0233(4) Uani 1 1 d . . . . . H3 H 0.0786 0.0591 0.2048 0.028 Uiso 1 1 calc R U . . . C21 C 0.6428(2) -0.0394(2) 0.42717(19) 0.0272(4) Uani 1 1 d . . . . . C4 C 0.0059(2) 0.1823(2) 0.14286(17) 0.0240(4) Uani 1 1 d . . . . . C6 C 0.1827(2) 0.3137(2) 0.08203(18) 0.0270(4) Uani 1 1 d . . . . . C20 C 0.6917(2) 0.1175(2) 0.49246(19) 0.0267(4) Uani 1 1 d . . . . . C11 C 0.0887(2) 0.2056(2) -0.3003(2) 0.0335(5) Uani 1 1 d . . . . . H11 H 0.0459 0.1112 -0.3626 0.040 Uiso 1 1 calc R U . . . C9 C 0.1870(2) 0.3769(2) -0.0828(2) 0.0288(4) Uani 1 1 d . . . . . C2 C 0.2426(2) 0.1583(2) 0.15763(18) 0.0242(4) Uani 1 1 d . . . . . C10 C 0.1263(3) 0.2365(2) -0.1747(2) 0.0338(5) Uani 1 1 d . . . . . H10 H 0.1109 0.1637 -0.1522 0.041 Uiso 1 1 calc R U . . . C5 C 0.0448(2) 0.2770(2) 0.09480(19) 0.0279(4) Uani 1 1 d . . . . . H5A H -0.0220 0.3151 0.0715 0.034 Uiso 1 1 calc R U . . . C12 C 0.1141(2) 0.3133(2) -0.3346(2) 0.0318(5) Uani 1 1 d . . . . . C7 C 0.2821(2) 0.2566(2) 0.11341(19) 0.0267(4) Uani 1 1 d . . . . . H7 H 0.3754 0.2836 0.1050 0.032 Uiso 1 1 calc R U . . . C25 C 0.5437(2) -0.2428(2) 0.2359(2) 0.0349(5) Uani 1 1 d . . . . . H25 H 0.5087 -0.2859 0.1482 0.042 Uiso 1 1 calc R U . . . C19 C 0.7377(2) 0.1957(2) 0.6220(2) 0.0352(5) Uani 1 1 d . . . . . H19 H 0.7372 0.1510 0.6728 0.042 Uiso 1 1 calc R U . . . C13 C 0.1768(3) 0.4536(2) -0.2411(2) 0.0390(5) Uani 1 1 d . . . . . H13 H 0.1951 0.5266 -0.2632 0.047 Uiso 1 1 calc R U . . . C16 C 0.7338(3) 0.3200(2) 0.4692(2) 0.0385(5) Uani 1 1 d . . . . . H16 H 0.7324 0.3629 0.4170 0.046 Uiso 1 1 calc R U . . . C18 C 0.7840(3) 0.3407(3) 0.6742(2) 0.0431(6) Uani 1 1 d . . . . . H18 H 0.8162 0.3955 0.7612 0.052 Uiso 1 1 calc R U . . . C22 C 0.6477(3) -0.1180(3) 0.4918(2) 0.0384(5) Uani 1 1 d . . . . . H22 H 0.6849 -0.0732 0.5797 0.046 Uiso 1 1 calc R U . . . C17 C 0.7828(3) 0.4047(3) 0.5976(2) 0.0449(6) Uani 1 1 d . . . . . H17 H 0.8143 0.5029 0.6316 0.054 Uiso 1 1 calc R U . . . C14 C 0.2123(3) 0.4857(2) -0.1159(2) 0.0371(5) Uani 1 1 d . . . . . H14 H 0.2530 0.5800 -0.0537 0.044 Uiso 1 1 calc R U . . . C15 C 0.0729(3) 0.2806(3) -0.4692(2) 0.0368(5) Uani 1 1 d . . . . . C24 C 0.5432(3) -0.3269(3) 0.2947(3) 0.0426(6) Uani 1 1 d . . . . . H24 H 0.5071 -0.4251 0.2475 0.051 Uiso 1 1 calc R U . . . C23 C 0.5969(3) -0.2632(3) 0.4243(3) 0.0435(6) Uani 1 1 d . . . . . H23 H 0.5989 -0.3179 0.4660 0.052 Uiso 1 1 calc R U . . . H8A H 0.528(3) -0.130(3) -0.013(2) 0.052 Uiso 1 1 d D U . . . H8B H 0.4112(19) -0.154(3) 0.014(2) 0.052 Uiso 1 1 d D U . . . 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 O3 0.0258(7) 0.0446(9) 0.0339(8) 0.0163(7) 0.0154(7) 0.0077(7) C8 0.0182(9) 0.0332(11) 0.0271(11) 0.0046(9) 0.0067(8) 0.0056(8) Zn1 0.02192(13) 0.03231(14) 0.02485(13) 0.01623(10) 0.00973(9) 0.01229(10) O8 0.0285(8) 0.0413(9) 0.0258(8) 0.0163(7) 0.0082(6) 0.0144(7) O1 0.0281(7) 0.0483(9) 0.0354(8) 0.0253(7) 0.0166(6) 0.0229(7) O2 0.0498(10) 0.0564(11) 0.0604(11) 0.0452(10) 0.0303(9) 0.0318(9) O7 0.0469(9) 0.0250(7) 0.0322(8) 0.0164(7) 0.0141(7) 0.0112(7) O6 0.1009(17) 0.0490(11) 0.0444(11) 0.0315(10) 0.0224(11) 0.0155(11) O5 0.0466(10) 0.0436(10) 0.0331(9) 0.0194(8) 0.0086(8) 0.0138(8) O4 0.0250(8) 0.0716(13) 0.0793(14) 0.0409(12) 0.0159(9) 0.0258(9) N1 0.0304(9) 0.0331(9) 0.0282(9) 0.0174(8) 0.0134(7) 0.0145(8) N2 0.0230(8) 0.0312(9) 0.0291(9) 0.0152(8) 0.0099(7) 0.0102(7) C1 0.0296(10) 0.0367(11) 0.0228(10) 0.0158(9) 0.0122(8) 0.0173(9) C3 0.0232(9) 0.0258(10) 0.0216(9) 0.0119(8) 0.0099(8) 0.0088(8) C21 0.0222(9) 0.0347(11) 0.0301(11) 0.0191(9) 0.0111(8) 0.0123(8) C4 0.0196(9) 0.0274(10) 0.0194(9) 0.0074(8) 0.0065(7) 0.0072(8) C6 0.0337(11) 0.0239(10) 0.0243(10) 0.0125(8) 0.0120(8) 0.0102(8) C20 0.0236(10) 0.0341(11) 0.0279(10) 0.0173(9) 0.0125(8) 0.0127(8) C11 0.0368(12) 0.0271(11) 0.0351(12) 0.0151(10) 0.0121(10) 0.0113(9) C9 0.0297(10) 0.0296(10) 0.0320(11) 0.0179(9) 0.0122(9) 0.0130(9) C2 0.0226(9) 0.0269(10) 0.0232(10) 0.0109(8) 0.0095(8) 0.0105(8) C10 0.0410(12) 0.0248(10) 0.0379(12) 0.0189(10) 0.0142(10) 0.0111(9) C5 0.0260(10) 0.0302(10) 0.0274(10) 0.0128(9) 0.0070(8) 0.0142(9) C12 0.0285(11) 0.0347(11) 0.0351(12) 0.0202(10) 0.0111(9) 0.0118(9) C7 0.0243(10) 0.0285(10) 0.0297(10) 0.0135(9) 0.0142(8) 0.0107(8) C25 0.0290(11) 0.0338(12) 0.0364(12) 0.0148(10) 0.0091(9) 0.0100(9) C19 0.0341(12) 0.0449(13) 0.0302(11) 0.0202(10) 0.0141(9) 0.0156(10) C13 0.0489(14) 0.0325(12) 0.0421(13) 0.0248(11) 0.0175(11) 0.0145(10) C16 0.0440(13) 0.0345(12) 0.0415(13) 0.0209(11) 0.0193(11) 0.0151(10) C18 0.0424(13) 0.0447(14) 0.0299(12) 0.0083(11) 0.0133(10) 0.0137(11) C22 0.0378(12) 0.0498(14) 0.0376(12) 0.0284(11) 0.0149(10) 0.0194(11) C17 0.0506(15) 0.0316(12) 0.0418(14) 0.0099(11) 0.0173(12) 0.0122(11) C14 0.0462(13) 0.0244(10) 0.0386(13) 0.0161(10) 0.0137(10) 0.0112(10) C15 0.0364(12) 0.0396(12) 0.0384(13) 0.0222(11) 0.0144(10) 0.0151(10) C24 0.0376(13) 0.0325(12) 0.0574(16) 0.0240(12) 0.0142(12) 0.0122(10) C23 0.0412(13) 0.0447(14) 0.0595(16) 0.0372(13) 0.0197(12) 0.0186(11) 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' Zn Zn 0.2839 1.4301 '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 C8 O3 Zn1 110.47(13) . 1_455 ? O4 C8 O3 122.88(19) . . ? O4 C8 C4 118.8(2) . . ? O3 C8 C4 118.28(18) . . ? O1 Zn1 O3 127.92(6) . 1_655 ? O1 Zn1 O8 89.83(6) . . ? O3 Zn1 O8 94.20(6) 1_655 . ? O1 Zn1 N2 132.16(6) . . ? O3 Zn1 N2 99.82(6) 1_655 . ? O8 Zn1 N2 89.53(6) . . ? O1 Zn1 N1 93.20(6) . . ? O3 Zn1 N1 95.49(6) 1_655 . ? O8 Zn1 N1 165.01(6) . . ? N2 Zn1 N1 77.57(7) . . ? Zn1 O8 H8A 118(2) . . ? Zn1 O8 H8B 111.8(19) . . ? H8A O8 H8B 104(2) . . ? C1 O1 Zn1 114.30(13) . . ? C9 O7 C6 118.38(16) . . ? C15 O5 H5 109.5 . . ? C16 N1 C20 118.60(18) . . ? C16 N1 Zn1 125.78(15) . . ? C20 N1 Zn1 115.61(14) . . ? C25 N2 C21 118.50(18) . . ? C25 N2 Zn1 125.82(15) . . ? C21 N2 Zn1 115.57(13) . . ? O2 C1 O1 123.96(19) . . ? O2 C1 C2 120.22(18) . . ? O1 C1 C2 115.81(17) . . ? C4 C3 C2 120.86(18) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? N2 C21 C22 121.7(2) . . ? N2 C21 C20 115.69(17) . . ? C22 C21 C20 122.61(19) . . ? C3 C4 C5 119.49(17) . . ? C3 C4 C8 122.81(18) . . ? C5 C4 C8 117.70(18) . . ? C5 C6 C7 121.43(18) . . ? C5 C6 O7 119.16(18) . . ? C7 C6 O7 119.28(18) . . ? N1 C20 C19 121.8(2) . . ? N1 C20 C21 115.38(17) . . ? C19 C20 C21 122.85(19) . . ? C10 C11 C12 120.9(2) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? O7 C9 C10 123.47(18) . . ? O7 C9 C14 115.98(19) . . ? C10 C9 C14 120.5(2) . . ? C3 C2 C7 119.06(18) . . ? C3 C2 C1 120.00(18) . . ? C7 C2 C1 120.93(17) . . ? C11 C10 C9 119.16(19) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C6 C5 C4 119.35(18) . . ? C6 C5 H5A 120.3 . . ? C4 C5 H5A 120.3 . . ? C11 C12 C13 119.1(2) . . ? C11 C12 C15 121.0(2) . . ? C13 C12 C15 119.8(2) . . ? C6 C7 C2 119.76(18) . . ? C6 C7 H7 120.1 . . ? C2 C7 H7 120.1 . . ? N2 C25 C24 122.5(2) . . ? N2 C25 H25 118.8 . . ? C24 C25 H25 118.8 . . ? C18 C19 C20 118.7(2) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? C14 C13 C12 120.6(2) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? N1 C16 C17 122.7(2) . . ? N1 C16 H16 118.6 . . ? C17 C16 H16 118.6 . . ? C17 C18 C19 119.8(2) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C23 C22 C21 119.0(2) . . ? C23 C22 H22 120.5 . . ? C21 C22 H22 120.5 . . ? C18 C17 C16 118.4(2) . . ? C18 C17 H17 120.8 . . ? C16 C17 H17 120.8 . . ? C13 C14 C9 119.7(2) . . ? C13 C14 H14 120.2 . . ? C9 C14 H14 120.2 . . ? O6 C15 O5 122.7(2) . . ? O6 C15 C12 123.6(2) . . ? O5 C15 C12 113.7(2) . . ? C23 C24 C25 118.8(2) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? C24 C23 C22 119.5(2) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? 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 O3 C8 1.270(3) . ? O3 Zn1 2.0757(15) 1_455 ? C8 O4 1.226(3) . ? C8 C4 1.504(3) . ? Zn1 O1 2.0286(14) . ? Zn1 O3 2.0757(15) 1_655 ? Zn1 O8 2.0951(15) . ? Zn1 N2 2.1085(17) . ? Zn1 N1 2.1134(17) . ? O8 H8A 0.780(16) . ? O8 H8B 0.810(16) . ? O1 C1 1.279(2) . ? O2 C1 1.221(2) . ? O7 C9 1.376(2) . ? O7 C6 1.396(2) . ? O6 C15 1.202(3) . ? O5 C15 1.319(3) . ? O5 H5 0.8200 . ? N1 C16 1.332(3) . ? N1 C20 1.344(3) . ? N2 C25 1.342(3) . ? N2 C21 1.343(3) . ? C1 C2 1.514(3) . ? C3 C4 1.386(3) . ? C3 C2 1.388(3) . ? C3 H3 0.9300 . ? C21 C22 1.384(3) . ? C21 C20 1.485(3) . ? C4 C5 1.390(3) . ? C6 C5 1.374(3) . ? C6 C7 1.376(3) . ? C20 C19 1.383(3) . ? C11 C10 1.383(3) . ? C11 C12 1.385(3) . ? C11 H11 0.9300 . ? C9 C10 1.382(3) . ? C9 C14 1.386(3) . ? C2 C7 1.388(3) . ? C10 H10 0.9300 . ? C5 H5A 0.9300 . ? C12 C13 1.386(3) . ? C12 C15 1.483(3) . ? C7 H7 0.9300 . ? C25 C24 1.375(3) . ? C25 H25 0.9300 . ? C19 C18 1.373(3) . ? C19 H19 0.9300 . ? C13 C14 1.376(3) . ? C13 H13 0.9300 . ? C16 C17 1.377(3) . ? C16 H16 0.9300 . ? C18 C17 1.373(4) . ? C18 H18 0.9300 . ? C22 C23 1.375(3) . ? C22 H22 0.9300 . ? C17 H17 0.9300 . ? C14 H14 0.9300 . ? C24 C23 1.372(4) . ? C24 H24 0.9300 . ? C23 H23 0.9300 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2 O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655 C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665 C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656 C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665 C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656 C25 H25 O8 0.93 2.49 3.055(3) 119.0 . O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554 O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554 C25 H25 O8 0.93 2.49 3.055(3) 119.0 . C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656 C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665 C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656 C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665 O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655 O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2 O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554 C25 H25 O8 0.93 2.49 3.055(3) 119.0 . C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656 C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665 C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656 C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665 O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655 O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2 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 Zn1 O3 C8 O4 1.9(3) 1_455 . . . ? Zn1 O3 C8 C4 -179.38(13) 1_455 . . . ? Zn1 O1 C1 O2 -3.9(3) . . . . ? Zn1 O1 C1 C2 176.97(12) . . . . ? C25 N2 C21 C22 1.5(3) . . . . ? Zn1 N2 C21 C22 -175.11(16) . . . . ? C25 N2 C21 C20 -178.48(17) . . . . ? Zn1 N2 C21 C20 4.9(2) . . . . ? C2 C3 C4 C5 0.6(3) . . . . ? C2 C3 C4 C8 -179.95(17) . . . . ? O4 C8 C4 C3 -173.1(2) . . . . ? O3 C8 C4 C3 8.1(3) . . . . ? O4 C8 C4 C5 6.4(3) . . . . ? O3 C8 C4 C5 -172.41(18) . . . . ? C9 O7 C6 C5 -88.9(2) . . . . ? C9 O7 C6 C7 95.3(2) . . . . ? C16 N1 C20 C19 1.6(3) . . . . ? Zn1 N1 C20 C19 -179.22(15) . . . . ? C16 N1 C20 C21 -178.54(18) . . . . ? Zn1 N1 C20 C21 0.6(2) . . . . ? N2 C21 C20 N1 -3.7(3) . . . . ? C22 C21 C20 N1 176.35(19) . . . . ? N2 C21 C20 C19 176.13(18) . . . . ? C22 C21 C20 C19 -3.8(3) . . . . ? C6 O7 C9 C10 -10.4(3) . . . . ? C6 O7 C9 C14 170.17(19) . . . . ? C4 C3 C2 C7 1.5(3) . . . . ? C4 C3 C2 C1 -177.21(17) . . . . ? O2 C1 C2 C3 3.6(3) . . . . ? O1 C1 C2 C3 -177.18(17) . . . . ? O2 C1 C2 C7 -175.0(2) . . . . ? O1 C1 C2 C7 4.2(3) . . . . ? C12 C11 C10 C9 1.3(3) . . . . ? O7 C9 C10 C11 179.55(19) . . . . ? C14 C9 C10 C11 -1.0(3) . . . . ? C7 C6 C5 C4 1.3(3) . . . . ? O7 C6 C5 C4 -174.38(17) . . . . ? C3 C4 C5 C6 -2.0(3) . . . . ? C8 C4 C5 C6 178.52(18) . . . . ? C10 C11 C12 C13 -0.5(3) . . . . ? C10 C11 C12 C15 -179.5(2) . . . . ? C5 C6 C7 C2 0.8(3) . . . . ? O7 C6 C7 C2 176.47(17) . . . . ? C3 C2 C7 C6 -2.2(3) . . . . ? C1 C2 C7 C6 176.52(18) . . . . ? C21 N2 C25 C24 -0.2(3) . . . . ? Zn1 N2 C25 C24 175.97(17) . . . . ? N1 C20 C19 C18 -1.5(3) . . . . ? C21 C20 C19 C18 178.7(2) . . . . ? C11 C12 C13 C14 -0.6(3) . . . . ? C15 C12 C13 C14 178.4(2) . . . . ? C20 N1 C16 C17 -0.7(3) . . . . ? Zn1 N1 C16 C17 -179.81(18) . . . . ? C20 C19 C18 C17 0.5(4) . . . . ? N2 C21 C22 C23 -1.5(3) . . . . ? C20 C21 C22 C23 178.4(2) . . . . ? C19 C18 C17 C16 0.3(4) . . . . ? N1 C16 C17 C18 -0.2(4) . . . . ? C12 C13 C14 C9 0.9(4) . . . . ? O7 C9 C14 C13 179.4(2) . . . . ? C10 C9 C14 C13 -0.1(3) . . . . ? C11 C12 C15 O6 -173.6(2) . . . . ? C13 C12 C15 O6 7.4(4) . . . . ? C11 C12 C15 O5 6.6(3) . . . . ? C13 C12 C15 O5 -172.4(2) . . . . ? N2 C25 C24 C23 -1.0(3) . . . . ? C25 C24 C23 C22 0.9(4) . . . . ? C21 C22 C23 C24 0.3(3) . . . . ?