#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:56:13 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288783 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247577.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_7247577 loop_ _publ_author_name 'Li, Ya-Ping' 'Zhang, Jian-Hua' 'Zhang, Xiao-Xia' 'Liu, Sui-Jun' _publ_section_title ; 2D \\rightarrow 3D polycatenated Zn(ii) metal--organic framework with good chemical stability as a fluorescent sensor toward salicylaldehyde, acetylacetone and H2PO4− ; _journal_issue 46 _journal_name_full CrystEngComm _journal_page_first 6424 _journal_page_last 6433 _journal_paper_doi 10.1039/D3CE00961K _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C31 H19 N5 O4 Zn' _chemical_formula_sum 'C31 H19 N5 O4 Zn' _chemical_formula_weight 590.88 _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 geom _audit_creation_date 2023-10-20 _audit_creation_method ; Olex2 1.5 (compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383) ; _audit_update_record ; 2023-10-21 deposited with the CCDC. 2023-10-25 downloaded from the CCDC. ; _cell_angle_alpha 118.3150(10) _cell_angle_beta 98.197(2) _cell_angle_gamma 98.075(2) _cell_formula_units_Z 2 _cell_length_a 10.8070(6) _cell_length_b 11.9118(7) _cell_length_c 12.0215(7) _cell_measurement_reflns_used 4380 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 26.81 _cell_measurement_theta_min 3.12 _cell_volume 1309.44(13) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0686 _diffrn_reflns_av_unetI/netI 0.0903 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 19901 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.441 _diffrn_reflns_theta_min 3.106 _diffrn_source_current 30.0 _diffrn_source_power 1.35 _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.986 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6895 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0892 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.9248. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic light colourless' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.499 _exptl_crystal_description block _exptl_crystal_F_000 604 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.074 _refine_diff_density_min -0.801 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 466 _refine_ls_number_reflns 5928 _refine_ls_number_restraints 550 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.1473 _refine_ls_R_factor_gt 0.0735 _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^)+(0.0794P)^2^+3.2249P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1679 _refine_ls_wR_factor_ref 0.2099 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3375 _reflns_number_total 5928 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00961k2.cif _cod_data_source_block JXUST-44 _cod_depositor_comments 'Adding full bibliography for 7247577.cif.' _cod_database_code 7247577 _shelx_shelxl_version_number 2018/3 _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_max 0.827 _shelx_estimated_absorpt_t_min 0.812 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances O5-C13 = O6-C13 = O7-C20 = O8-C20 = O1-C1 = O2-C1 = O3-C8 = O4-C8 1.22 with sigma of 0.01 C2-C1 = C8-C7 = C14-C13 = C20-C19 1.51 with sigma of 0.01 C18-C20 \\sim C20-C21 with sigma of 0.02 C15-C13 \\sim C13-C24 with sigma of 0.02 C12-C1 \\sim C1-C3 with sigma of 0.02 C9-C8 \\sim C8-C6 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C23 \\sim C24 \\sim C22 \\sim C21 \\sim C19 \\sim C18: within 4A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 4A C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C10 \\sim C9 \\sim C11 \\sim C12 \\sim C2 \\sim C3 \\sim C1: within 4A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 4A 4. Others Fixed Sof: C1(0.5) C24(0.5) H24(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) C23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5) C19(0.5) C18(0.5) H18(0.5) C13(0.5) C3(0.5) H3(0.5) C2(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) C4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C9(0.5) H9(0.5) O5(0.5) O6(0.5) O2(0.5) O1(0.5) O4(0.5) C8(0.5) O3(0.5) C20(0.5) O7(0.5) O8(0.5) 5.a Aromatic/amide H refined with riding coordinates: C25(H25), C37(H37), C33(H33), C43(H43), C34(H34), C27(H27), C30(H30), C28(H28), C40(H40), C24(H24), C15(H15), C16(H16), C22(H22), C21(H21), C18(H18), C36(H36), C42(H42), C29(H29), C41(H41), C3(H3), C12(H12), C11(H11), C5(H5), C6(H6), C9(H9) 5.b Naphthalene refined as free rotating group: C24(C14,C15,C16,C17,C23,C22,C21,C19,C18), C3(C2,C12,C11,C10,C4,C5,C6,C7,C9) ; _shelx_res_file ; TITL 1_a.res in P-1 1_a.res created by SHELXL-2018/3 at 09:29:31 on 20-Oct-2023 REM Old TITL 1 in P1 REM SHELXT solution in P-1 REM R1 0.195, Rweak 0.027, Alpha 0.072, Orientation as input REM Formula found by SHELXT: C35 N6 O Zn CELL 0.71073 10.807 11.9118 12.0215 118.315 98.197 98.075 ZERR 2 0.0006 0.0007 0.0007 0.001 0.002 0.002 LATT 1 SFAC C H N O Zn UNIT 62 38 10 8 2 DFIX 1.22 0.01 O5 C13 O6 C13 O7 C20 O8 C20 O1 C1 O2 C1 O3 C8 O4 C8 DFIX 1.51 0.01 C2 C1 C8 C7 C14 C13 C20 C19 SIMU 0.005 0.01 4 C13 C14 C15 C16 C17 C23 C24 C22 C21 C19 C18 SIMU 0.01 0.02 4 C8 C7 C6 C5 C4 C10 C9 C11 C12 C2 C3 C1 SADI C18 C20 C20 C21 SADI C15 C13 C13 C24 SADI C12 C1 C1 C3 SADI C9 C8 C8 C6 L.S. 10 PLAN 20 SIZE 0.2 0.21 0.22 TEMP 0 CONF FREE Zn01 C13 FREE Zn01 C1 BIND C2 C12 LIST 6 MORE -1 BOND $H fmap 2 acta OMIT 6 -5 5 OMIT 1 -13 5 REM REM REM WGHT 0.079400 3.224900 FVAR 0.56787 ZN01 5 0.767782 0.573761 0.507248 11.00000 0.04521 0.04034 = 0.04192 0.02023 0.00059 0.01129 N002 3 -0.098574 0.664592 0.452987 11.00000 0.05216 0.04733 = 0.04548 0.02970 0.01307 0.01795 N003 3 0.543096 0.854174 0.620951 11.00000 0.04807 0.03782 = 0.04407 0.01936 0.01406 0.01571 N004 3 0.678726 0.724255 0.588367 11.00000 0.04931 0.04399 = 0.04253 0.02142 0.00590 0.01266 N005 3 0.082839 0.785937 0.460056 11.00000 0.04708 0.05128 = 0.05331 0.03208 0.01556 0.01813 N006 3 0.351607 1.071707 0.586725 11.00000 0.06547 0.04656 = 0.08529 0.03577 0.03264 0.02553 C31 1 0.738340 0.845811 0.698082 11.00000 0.04951 0.04968 = 0.04216 0.02752 0.00934 0.01135 C38 1 -0.123062 0.700127 0.358833 11.00000 0.05358 0.04200 = 0.04180 0.02320 0.01483 0.02247 C26 1 0.654347 0.929458 0.720652 11.00000 0.05106 0.04306 = 0.04010 0.02136 0.01255 0.00526 C39 1 -0.011594 0.775665 0.361255 11.00000 0.05395 0.05411 = 0.04725 0.03197 0.02031 0.02965 C32 1 0.433713 0.898688 0.593691 11.00000 0.04789 0.04192 = 0.04655 0.02512 0.01933 0.01791 C25 1 0.564275 0.734617 0.547080 11.00000 0.04639 0.04175 = 0.04252 0.02082 0.00703 0.01462 AFIX 43 H25 2 0.503853 0.666512 0.474304 11.00000 -1.20000 AFIX 0 C37 1 0.024550 0.717002 0.509981 11.00000 0.04859 0.05079 = 0.05214 0.03312 0.01318 0.01916 AFIX 43 H37 2 0.067267 0.708028 0.577092 11.00000 -1.20000 AFIX 0 C33 1 0.312478 0.814876 0.539827 11.00000 0.04933 0.03768 = 0.04710 0.02452 0.01784 0.01870 AFIX 43 H33 2 0.299384 0.728927 0.523152 11.00000 -1.20000 AFIX 0 C35 1 0.211462 0.864084 0.511753 11.00000 0.05020 0.04648 = 0.05486 0.03096 0.02250 0.02000 C43 1 -0.236811 0.669548 0.268476 11.00000 0.05755 0.05157 = 0.05208 0.02629 0.01162 0.01766 AFIX 43 H43 2 -0.313166 0.620168 0.265670 11.00000 -1.20000 AFIX 0 C34 1 0.448393 1.024657 0.614820 11.00000 0.05462 0.04489 = 0.06685 0.02805 0.02329 0.01609 AFIX 43 H34 2 0.530624 1.079766 0.650739 11.00000 -1.20000 AFIX 0 C27 1 0.687266 1.056658 0.825965 11.00000 0.06695 0.04469 = 0.04969 0.02048 0.01534 0.00732 AFIX 43 H27 2 0.630921 1.111710 0.840748 11.00000 -1.20000 AFIX 0 C30 1 0.859832 0.888965 0.781239 11.00000 0.05277 0.06654 = 0.05922 0.03654 0.00632 0.01132 AFIX 43 H30 2 0.916649 0.834495 0.767809 11.00000 -1.20000 AFIX 0 C28 1 0.807154 1.097051 0.907152 11.00000 0.08428 0.05457 = 0.04798 0.02358 0.00417 -0.00412 AFIX 43 H28 2 0.832050 1.181234 0.979547 11.00000 -1.20000 AFIX 0 C40 1 -0.006751 0.820992 0.275146 11.00000 0.06744 0.07682 = 0.06610 0.05093 0.02628 0.02752 AFIX 43 H40 2 0.069063 0.870523 0.277167 11.00000 -1.20000 AFIX 0 PART -1 C1 1 0.806432 0.520037 0.700666 10.50000 0.05076 0.04247 = 0.04965 0.01904 0.00173 0.01704 AFIX 116 C24 1 0.606007 0.134168 0.133534 10.50000 0.04838 0.06325 = 0.04811 0.04222 0.00397 0.02426 AFIX 43 H24 2 0.686447 0.144636 0.181789 10.50000 -1.20000 AFIX 115 C14 1 0.551168 0.241128 0.166375 10.50000 0.05392 0.06218 = 0.04892 0.03981 0.00755 0.02109 C15 1 0.430940 0.225483 0.094253 10.50000 0.05239 0.06303 = 0.05377 0.03873 0.00920 0.02759 AFIX 43 H15 2 0.394249 0.297047 0.116225 10.50000 -1.20000 AFIX 115 C16 1 0.365551 0.102878 -0.010710 10.50000 0.04838 0.06371 = 0.05137 0.04157 0.00497 0.02704 AFIX 43 H16 2 0.285111 0.092410 -0.058964 10.50000 -1.20000 AFIX 115 C17 1 0.420389 -0.004084 -0.043552 10.50000 0.04550 0.05921 = 0.04558 0.04283 0.00599 0.02689 C23 1 0.540617 0.011560 0.028569 10.50000 0.04582 0.06006 = 0.04639 0.04175 0.00549 0.02675 C22 1 0.595460 -0.095397 -0.004267 10.50000 0.04747 0.06464 = 0.05079 0.04076 0.00278 0.02644 AFIX 43 H22 2 0.675900 -0.084927 0.043989 10.50000 -1.20000 AFIX 115 C21 1 0.530073 -0.218004 -0.109229 10.50000 0.04936 0.06106 = 0.05297 0.03949 0.00793 0.02945 AFIX 43 H21 2 0.566766 -0.289567 -0.131201 10.50000 -1.20000 AFIX 115 C19 1 0.409846 -0.233652 -0.181353 10.50000 0.05096 0.06464 = 0.04754 0.03982 0.00454 0.02190 C18 1 0.355004 -0.126694 -0.148515 10.50000 0.04887 0.06456 = 0.04928 0.04005 0.00366 0.02261 AFIX 43 H18 2 0.274564 -0.137165 -0.196772 10.50000 -1.20000 AFIX 0 PART 0 C36 1 0.234660 0.991456 0.535331 11.00000 0.05697 0.05410 = 0.08043 0.04017 0.02770 0.02858 AFIX 43 H36 2 0.165717 1.022336 0.514423 11.00000 -1.20000 AFIX 0 C42 1 -0.230802 0.715676 0.184011 11.00000 0.06418 0.07601 = 0.05824 0.04042 0.00870 0.02845 AFIX 43 H42 2 -0.305134 0.696474 0.122345 11.00000 -1.20000 AFIX 0 C29 1 0.892199 1.016254 0.884545 11.00000 0.06122 0.06388 = 0.05068 0.03151 -0.00990 -0.01186 AFIX 43 H29 2 0.973535 1.048709 0.940625 11.00000 -1.20000 AFIX 0 C41 1 -0.118761 0.789489 0.186920 11.00000 0.07633 0.09701 = 0.06983 0.06217 0.02534 0.03620 AFIX 43 H41 2 -0.119573 0.818458 0.127377 11.00000 -1.20000 AFIX 0 PART -1 C13 1 0.593644 0.378332 0.285099 10.50000 0.05178 0.06263 = 0.05118 0.03828 0.00846 0.02327 AFIX 116 C3 1 0.992887 0.539450 0.879980 10.50000 0.05407 0.04582 = 0.05989 0.01875 0.01730 0.00540 AFIX 43 H3 2 1.057041 0.576764 0.855201 10.50000 -1.20000 AFIX 115 C2 1 0.864947 0.505121 0.813664 10.50000 0.05656 0.04566 = 0.05095 0.01947 0.00585 0.01633 C12 1 0.769061 0.449350 0.850699 10.50000 0.05873 0.05617 = 0.06431 0.01022 0.00840 0.00924 AFIX 43 H12 2 0.683461 0.426381 0.806329 10.50000 -1.20000 AFIX 115 C11 1 0.801115 0.427908 0.954052 10.50000 0.05548 0.05254 = 0.06570 0.01176 0.01660 0.00325 AFIX 43 H11 2 0.736961 0.390593 0.978831 10.50000 -1.20000 AFIX 115 C10 1 0.929055 0.462236 1.020370 10.50000 0.04719 0.04136 = 0.05378 0.01916 0.01253 0.01269 C4 1 1.024942 0.518007 0.983335 10.50000 0.05382 0.03913 = 0.04860 0.02901 0.02054 0.00415 C5 1 1.152883 0.552338 1.049649 10.50000 0.05870 0.04914 = 0.06293 0.01703 0.01859 0.00430 AFIX 43 H5 2 1.217035 0.589652 1.024867 10.50000 -1.20000 AFIX 115 C6 1 1.184940 0.530897 1.153001 10.50000 0.05331 0.05138 = 0.06505 0.01071 0.01188 0.01100 AFIX 43 H6 2 1.270541 0.553867 1.197371 10.50000 -1.20000 AFIX 115 C7 1 1.089057 0.475127 1.190039 10.50000 0.06053 0.03887 = 0.04763 0.02722 0.01555 0.01239 C9 1 0.961116 0.440797 1.123724 10.50000 0.06224 0.04324 = 0.06035 0.01945 0.02446 0.00338 AFIX 43 H9 2 0.896964 0.403482 1.148506 10.50000 -1.20000 AFIX 0 O5 4 0.686974 0.391850 0.364532 10.50000 0.08223 0.05962 = 0.04764 0.03507 0.00180 0.01106 O6 4 0.532809 0.461329 0.291761 10.50000 0.08547 0.04903 = 0.06454 0.01474 0.00738 0.00826 O2 4 0.685900 0.479611 0.664258 10.50000 0.06256 0.06608 = 0.06200 0.03443 -0.00031 0.01191 O1 4 0.870375 0.565810 0.649232 10.50000 0.07470 0.09318 = 0.06582 0.05714 0.01910 0.04185 O4 4 1.019292 0.366171 1.298593 10.50000 0.12962 0.11564 = 0.08773 0.07812 0.04251 0.05704 C8 1 1.110740 0.440755 1.297900 10.50000 0.06266 0.04397 = 0.05470 0.02386 0.01972 0.01405 O3 4 1.216205 0.486296 1.374517 10.50000 0.13797 0.06602 = 0.05470 0.02755 0.00491 0.04243 C20 1 0.320196 -0.361887 -0.294998 10.50000 0.04143 0.05289 = 0.03945 0.03458 -0.01119 -0.00496 O7 4 0.205967 -0.361753 -0.331336 10.50000 0.05476 0.04374 = 0.05995 0.01686 -0.01637 0.00135 O8 4 0.366742 -0.456014 -0.351737 10.50000 0.05544 0.04336 = 0.03916 0.00226 -0.00200 0.00171 HKLF 4 REM 1_a.res in P-1 REM wR2 = 0.2099, GooF = S = 1.027, Restrained GooF = 1.044 for all data REM R1 = 0.0735 for 3375 Fo > 4sig(Fo) and 0.1473 for all 5928 data REM 466 parameters refined using 550 restraints END WGHT 0.0795 3.2100 REM Highest difference peak 1.074, deepest hole -0.801, 1-sigma level 0.092 Q1 1 0.3951 0.1743 0.0502 11.00000 0.05 0.90 Q2 1 0.8789 0.4224 1.0657 11.00000 0.05 0.75 Q3 1 0.5281 0.3428 0.7789 11.00000 0.05 0.41 Q4 1 1.0570 0.4188 1.2696 11.00000 0.05 0.38 Q5 1 1.1346 0.5134 1.1079 11.00000 0.05 0.36 Q6 1 0.3725 0.0638 -0.0634 11.00000 0.05 0.35 Q7 1 0.7656 0.4379 0.8921 11.00000 0.05 0.34 Q8 1 0.7472 0.6969 0.6190 11.00000 0.05 0.32 Q9 1 1.2634 0.5439 1.4852 11.00000 0.05 0.30 Q10 1 0.7524 1.0837 0.8424 11.00000 0.05 0.29 Q11 1 0.8583 1.0567 1.0522 11.00000 0.05 0.29 Q12 1 0.7602 0.6834 0.4952 11.00000 0.05 0.28 Q13 1 -0.4007 0.6481 0.0111 11.00000 0.05 0.28 Q14 1 0.9995 0.3150 1.1608 11.00000 0.05 0.27 Q15 1 1.3182 0.4965 1.4384 11.00000 0.05 0.26 Q16 1 0.5743 1.2401 0.7695 11.00000 0.05 0.25 Q17 1 1.2989 0.5988 1.4542 11.00000 0.05 0.25 Q18 1 0.4933 0.4889 0.3573 11.00000 0.05 0.24 Q19 1 0.1863 0.9782 0.3762 11.00000 0.05 0.24 Q20 1 1.0173 0.4940 0.7534 11.00000 0.05 0.24 ; _shelx_res_checksum 95084 _olex2_submission_special_instructions 'No special instructions were received' 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 Zn01 Zn 0.76778(6) 0.57376(6) 0.50725(6) 0.0437(2) Uani 1 1 d . . . . . N002 N -0.0986(5) 0.6646(5) 0.4530(4) 0.0448(11) Uani 1 1 d . . . . . N003 N 0.5431(4) 0.8542(4) 0.6210(4) 0.0429(11) Uani 1 1 d . . . . . N004 N 0.6787(4) 0.7243(4) 0.5884(4) 0.0459(11) Uani 1 1 d . . . . . N005 N 0.0828(4) 0.7859(5) 0.4601(5) 0.0470(11) Uani 1 1 d . . . . . N006 N 0.3516(5) 1.0717(5) 0.5867(6) 0.0616(15) Uani 1 1 d . . . . . C31 C 0.7383(6) 0.8458(6) 0.6981(5) 0.0455(13) Uani 1 1 d . . . . . C38 C -0.1231(6) 0.7001(5) 0.3588(5) 0.0433(13) Uani 1 1 d . . . . . C26 C 0.6543(6) 0.9295(6) 0.7207(5) 0.0451(13) Uani 1 1 d . . . . . C39 C -0.0116(6) 0.7757(6) 0.3613(6) 0.0461(14) Uani 1 1 d . . . . . C32 C 0.4337(5) 0.8987(5) 0.5937(5) 0.0425(13) Uani 1 1 d . . . . . C25 C 0.5643(5) 0.7346(5) 0.5471(5) 0.0437(13) Uani 1 1 d . . . . . H25 H 0.503853 0.666512 0.474304 0.052 Uiso 1 1 calc R U . . . C37 C 0.0246(6) 0.7170(6) 0.5100(6) 0.0465(14) Uani 1 1 d . . . . . H37 H 0.067267 0.708028 0.577092 0.056 Uiso 1 1 calc R U . . . C33 C 0.3125(5) 0.8149(5) 0.5398(5) 0.0417(13) Uani 1 1 d . . . . . H33 H 0.299384 0.728927 0.523152 0.050 Uiso 1 1 calc R U . . . C35 C 0.2115(6) 0.8641(6) 0.5118(6) 0.0461(13) Uani 1 1 d . . . . . C43 C -0.2368(6) 0.6695(6) 0.2685(6) 0.0533(15) Uani 1 1 d . . . . . H43 H -0.313166 0.620168 0.265670 0.064 Uiso 1 1 calc R U . . . C34 C 0.4484(6) 1.0247(6) 0.6148(6) 0.0540(15) Uani 1 1 d . . . . . H34 H 0.530624 1.079766 0.650739 0.065 Uiso 1 1 calc R U . . . C27 C 0.6873(6) 1.0567(6) 0.8260(6) 0.0558(16) Uani 1 1 d . . . . . H27 H 0.630921 1.111710 0.840748 0.067 Uiso 1 1 calc R U . . . C30 C 0.8598(6) 0.8890(7) 0.7812(6) 0.0586(16) Uani 1 1 d . . . . . H30 H 0.916649 0.834495 0.767809 0.070 Uiso 1 1 calc R U . . . C28 C 0.8072(7) 1.0971(7) 0.9072(6) 0.0670(19) Uani 1 1 d . . . . . H28 H 0.832050 1.181234 0.979547 0.080 Uiso 1 1 calc R U . . . C40 C -0.0068(7) 0.8210(7) 0.2751(6) 0.0613(17) Uani 1 1 d . . . . . H40 H 0.069063 0.870523 0.277167 0.074 Uiso 1 1 calc R U . . . C1 C 0.8064(9) 0.5200(12) 0.7007(11) 0.050(3) Uani 0.5 1 d D U P A -1 C24 C 0.6060(8) 0.1342(9) 0.1335(10) 0.0468(17) Uani 0.5 1 d DG U P B -1 H24 H 0.686447 0.144636 0.181789 0.056 Uiso 0.5 1 calc R U P B -1 C14 C 0.5512(9) 0.2411(9) 0.1664(10) 0.0496(19) Uani 0.5 1 d DG U P B -1 C15 C 0.4309(9) 0.2255(9) 0.0943(11) 0.0512(19) Uani 0.5 1 d DG U P B -1 H15 H 0.394249 0.297047 0.116225 0.061 Uiso 0.5 1 calc R U P B -1 C16 C 0.3656(8) 0.1029(10) -0.0107(11) 0.0483(18) Uani 0.5 1 d G U P B -1 H16 H 0.285111 0.092410 -0.058964 0.058 Uiso 0.5 1 calc R U P B -1 C17 C 0.4204(7) -0.0041(9) -0.0436(10) 0.0419(17) Uani 0.5 1 d G U P B -1 C23 C 0.5406(7) 0.0116(9) 0.0286(10) 0.0433(18) Uani 0.5 1 d G U P B -1 C22 C 0.5955(8) -0.0954(9) -0.0043(10) 0.0488(18) Uani 0.5 1 d G U P B -1 H22 H 0.675900 -0.084927 0.043989 0.059 Uiso 0.5 1 calc R U P B -1 C21 C 0.5301(8) -0.2180(9) -0.1092(10) 0.0485(19) Uani 0.5 1 d DG U P B -1 H21 H 0.566766 -0.289567 -0.131201 0.058 Uiso 0.5 1 calc R U P B -1 C19 C 0.4098(8) -0.2337(9) -0.1814(10) 0.0493(19) Uani 0.5 1 d DG U P B -1 C18 C 0.3550(8) -0.1267(10) -0.1485(10) 0.0492(18) Uani 0.5 1 d DG U P B -1 H18 H 0.274564 -0.137165 -0.196772 0.059 Uiso 0.5 1 calc R U P B -1 C36 C 0.2347(6) 0.9915(6) 0.5353(7) 0.0581(17) Uani 1 1 d . . . . . H36 H 0.165717 1.022336 0.514423 0.070 Uiso 1 1 calc R U . . . C42 C -0.2308(7) 0.7157(7) 0.1840(6) 0.0627(18) Uani 1 1 d . . . . . H42 H -0.305134 0.696474 0.122345 0.075 Uiso 1 1 calc R U . . . C29 C 0.8922(7) 1.0163(7) 0.8845(6) 0.0632(18) Uani 1 1 d . . . . . H29 H 0.973535 1.048709 0.940625 0.076 Uiso 1 1 calc R U . . . C41 C -0.1188(7) 0.7895(8) 0.1869(7) 0.070(2) Uani 1 1 d . . . . . H41 H -0.119573 0.818458 0.127377 0.084 Uiso 1 1 calc R U . . . C13 C 0.5936(11) 0.3783(10) 0.2851(10) 0.0504(19) Uani 0.5 1 d D U P B -1 C3 C 0.9929(7) 0.5394(11) 0.8800(11) 0.057(3) Uani 0.5 1 d DG U P A -1 H3 H 1.057041 0.576764 0.855201 0.068 Uiso 0.5 1 calc R U P A -1 C2 C 0.8649(8) 0.5051(12) 0.8137(11) 0.054(3) Uani 0.5 1 d DG U P A -1 C12 C 0.7691(6) 0.4493(12) 0.8507(11) 0.070(3) Uani 0.5 1 d DG U P A -1 H12 H 0.683461 0.426381 0.806329 0.084 Uiso 0.5 1 calc R U P A -1 C11 C 0.8011(6) 0.4279(12) 0.9541(12) 0.067(3) Uani 0.5 1 d G U P A -1 H11 H 0.736961 0.390593 0.978831 0.080 Uiso 0.5 1 calc R U P A -1 C10 C 0.9291(6) 0.4622(11) 1.0204(11) 0.049(2) Uani 0.5 1 d G U P A -1 C4 C 1.0249(6) 0.5180(11) 0.9833(10) 0.044(2) Uani 0.5 1 d G U P A -1 C5 C 1.1529(6) 0.5523(11) 1.0496(11) 0.062(3) Uani 0.5 1 d G U P A -1 H5 H 1.217035 0.589652 1.024867 0.075 Uiso 0.5 1 calc R U P A -1 C6 C 1.1849(7) 0.5309(11) 1.1530(11) 0.065(3) Uani 0.5 1 d DG U P A -1 H6 H 1.270541 0.553867 1.197371 0.078 Uiso 0.5 1 calc R U P A -1 C7 C 1.0891(8) 0.4751(12) 1.1900(11) 0.046(2) Uani 0.5 1 d DG U P A -1 C9 C 0.9611(7) 0.4408(12) 1.1237(11) 0.058(3) Uani 0.5 1 d DG U P A -1 H9 H 0.896964 0.403482 1.148506 0.070 Uiso 0.5 1 calc R U P A -1 O5 O 0.6870(10) 0.3918(12) 0.3645(11) 0.062(3) Uani 0.5 1 d D . P B -1 O6 O 0.5328(10) 0.4613(8) 0.2918(10) 0.074(3) Uani 0.5 1 d D . P B -1 O2 O 0.6859(8) 0.4796(9) 0.6643(9) 0.065(2) Uani 0.5 1 d D . P A -1 O1 O 0.8704(12) 0.5658(14) 0.6492(13) 0.068(4) Uani 0.5 1 d D . P A -1 O4 O 1.0193(12) 0.3662(12) 1.2986(12) 0.094(4) Uani 0.5 1 d D . P A -1 C8 C 1.1107(11) 0.4408(14) 1.2979(12) 0.053(3) Uani 0.5 1 d D U P A -1 O3 O 1.2162(14) 0.4863(13) 1.3745(12) 0.088(4) Uani 0.5 1 d D . P A -1 C20 C 0.3202(9) -0.3619(9) -0.2950(11) 0.044(4) Uani 0.5 1 d D . P B -1 O7 O 0.2060(8) -0.3618(8) -0.3313(9) 0.062(2) Uani 0.5 1 d D . P B -1 O8 O 0.3667(9) -0.4560(8) -0.3517(9) 0.057(2) Uani 0.5 1 d D . P B -1 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 Zn01 0.0452(4) 0.0403(4) 0.0419(4) 0.0202(3) 0.0006(3) 0.0113(3) N002 0.052(3) 0.047(3) 0.045(3) 0.030(2) 0.013(2) 0.018(2) N003 0.048(3) 0.038(3) 0.044(3) 0.019(2) 0.014(2) 0.016(2) N004 0.049(3) 0.044(3) 0.043(3) 0.021(2) 0.006(2) 0.013(2) N005 0.047(3) 0.051(3) 0.053(3) 0.032(3) 0.016(2) 0.018(2) N006 0.065(4) 0.047(3) 0.085(4) 0.036(3) 0.033(3) 0.026(3) C31 0.050(3) 0.050(4) 0.042(3) 0.028(3) 0.009(3) 0.011(3) C38 0.054(3) 0.042(3) 0.042(3) 0.023(3) 0.015(3) 0.022(3) C26 0.051(3) 0.043(3) 0.040(3) 0.021(3) 0.013(3) 0.005(3) C39 0.054(3) 0.054(4) 0.047(3) 0.032(3) 0.020(3) 0.030(3) C32 0.048(3) 0.042(3) 0.047(3) 0.025(3) 0.019(3) 0.018(3) C25 0.046(3) 0.042(3) 0.043(3) 0.021(3) 0.007(3) 0.015(3) C37 0.049(3) 0.051(4) 0.052(3) 0.033(3) 0.013(3) 0.019(3) C33 0.049(3) 0.038(3) 0.047(3) 0.025(3) 0.018(3) 0.019(3) C35 0.050(3) 0.046(3) 0.055(3) 0.031(3) 0.023(3) 0.020(3) C43 0.058(4) 0.052(4) 0.052(4) 0.026(3) 0.012(3) 0.018(3) C34 0.055(4) 0.045(4) 0.067(4) 0.028(3) 0.023(3) 0.016(3) C27 0.067(4) 0.045(4) 0.050(4) 0.020(3) 0.015(3) 0.007(3) C30 0.053(4) 0.067(4) 0.059(4) 0.037(4) 0.006(3) 0.011(3) C28 0.084(5) 0.055(4) 0.048(4) 0.024(3) 0.004(4) -0.004(4) C40 0.067(4) 0.077(5) 0.066(4) 0.051(4) 0.026(4) 0.028(4) C1 0.051(5) 0.042(5) 0.050(4) 0.019(4) 0.002(5) 0.017(5) C24 0.048(5) 0.063(3) 0.048(3) 0.042(2) 0.004(3) 0.024(3) C14 0.054(5) 0.062(3) 0.049(3) 0.040(2) 0.008(3) 0.021(3) C15 0.052(5) 0.063(3) 0.054(3) 0.039(2) 0.009(3) 0.028(3) C16 0.048(5) 0.064(3) 0.051(3) 0.042(2) 0.005(3) 0.027(3) C17 0.045(5) 0.059(3) 0.046(3) 0.043(2) 0.006(3) 0.027(3) C23 0.046(5) 0.060(3) 0.046(3) 0.042(2) 0.005(3) 0.027(3) C22 0.047(5) 0.065(3) 0.051(3) 0.041(2) 0.003(3) 0.026(3) C21 0.049(5) 0.061(3) 0.053(3) 0.039(3) 0.008(3) 0.029(3) C19 0.051(5) 0.065(3) 0.048(3) 0.040(3) 0.005(3) 0.022(3) C18 0.049(5) 0.065(3) 0.049(3) 0.040(2) 0.004(3) 0.023(3) C36 0.057(4) 0.054(4) 0.080(5) 0.040(4) 0.028(4) 0.029(3) C42 0.064(4) 0.076(5) 0.058(4) 0.040(4) 0.009(3) 0.028(4) C29 0.061(4) 0.064(4) 0.051(4) 0.032(4) -0.010(3) -0.012(3) C41 0.076(5) 0.097(6) 0.070(5) 0.062(5) 0.025(4) 0.036(4) C13 0.052(5) 0.063(3) 0.051(3) 0.038(3) 0.008(3) 0.023(3) C3 0.054(5) 0.046(4) 0.060(4) 0.019(3) 0.017(4) 0.005(5) C2 0.057(6) 0.046(5) 0.051(4) 0.019(4) 0.006(5) 0.016(5) C12 0.059(6) 0.056(5) 0.064(4) 0.010(4) 0.008(5) 0.009(5) C11 0.055(5) 0.053(4) 0.066(4) 0.012(3) 0.017(4) 0.003(5) C10 0.047(5) 0.041(4) 0.054(3) 0.019(3) 0.013(4) 0.013(5) C4 0.054(5) 0.039(4) 0.049(3) 0.029(3) 0.021(4) 0.004(4) C5 0.059(6) 0.049(4) 0.063(4) 0.017(3) 0.019(4) 0.004(5) C6 0.053(6) 0.051(5) 0.065(4) 0.011(4) 0.012(5) 0.011(5) C7 0.061(6) 0.039(4) 0.048(4) 0.027(3) 0.016(4) 0.012(5) C9 0.062(5) 0.043(4) 0.060(3) 0.019(3) 0.024(4) 0.003(5) O5 0.082(8) 0.060(7) 0.048(6) 0.035(6) 0.002(6) 0.011(6) O6 0.085(7) 0.049(6) 0.065(6) 0.015(5) 0.007(6) 0.008(5) O2 0.063(6) 0.066(6) 0.062(6) 0.034(5) 0.000(5) 0.012(5) O1 0.075(9) 0.093(11) 0.066(8) 0.057(8) 0.019(7) 0.042(8) O4 0.130(11) 0.116(10) 0.088(8) 0.078(8) 0.043(8) 0.057(9) C8 0.063(6) 0.044(5) 0.055(4) 0.024(4) 0.020(5) 0.014(5) O3 0.138(14) 0.066(9) 0.055(7) 0.028(7) 0.005(9) 0.042(9) C20 0.041(8) 0.053(9) 0.039(7) 0.035(7) -0.011(6) -0.005(6) O7 0.055(5) 0.044(5) 0.060(5) 0.017(4) -0.016(5) 0.001(4) O8 0.055(6) 0.043(5) 0.039(5) 0.002(5) -0.002(4) 0.002(4) 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 N002 Zn01 N004 97.42(18) 1_655 . ? O5 Zn01 N002 110.7(4) . 1_655 ? O5 Zn01 N004 127.1(4) . . ? O1 Zn01 N002 103.3(4) . 1_655 ? O1 Zn01 N004 107.4(4) . . ? O1 Zn01 O5 108.2(5) . . ? C38 N002 Zn01 126.5(4) . 1_455 ? C37 N002 Zn01 127.7(4) . 1_455 ? C37 N002 C38 105.3(5) . . ? C26 N003 C32 126.6(5) . . ? C25 N003 C26 107.1(4) . . ? C25 N003 C32 126.0(5) . . ? C31 N004 Zn01 124.1(4) . . ? C25 N004 Zn01 130.0(4) . . ? C25 N004 C31 105.6(5) . . ? C39 N005 C35 128.1(5) . . ? C37 N005 C39 106.6(5) . . ? C37 N005 C35 124.9(5) . . ? C34 N006 C36 117.3(5) . . ? N004 C31 C26 109.4(5) . . ? N004 C31 C30 130.2(6) . . ? C30 C31 C26 120.4(6) . . ? N002 C38 C43 129.9(6) . . ? C39 C38 N002 110.2(5) . . ? C39 C38 C43 119.9(5) . . ? N003 C26 C31 104.8(5) . . ? C27 C26 N003 133.1(6) . . ? C27 C26 C31 122.1(6) . . ? C38 C39 N005 105.2(5) . . ? C40 C39 N005 132.1(6) . . ? C40 C39 C38 122.7(6) . . ? C33 C32 N003 120.7(5) . . ? C34 C32 N003 120.1(5) . . ? C34 C32 C33 119.2(5) . . ? N003 C25 H25 123.5 . . ? N004 C25 N003 113.1(5) . . ? N004 C25 H25 123.5 . . ? N002 C37 N005 112.8(5) . . ? N002 C37 H37 123.6 . . ? N005 C37 H37 123.6 . . ? C32 C33 H33 121.4 . . ? C32 C33 C35 117.2(5) . . ? C35 C33 H33 121.4 . . ? C33 C35 N005 121.0(5) . . ? C36 C35 N005 119.1(5) . . ? C36 C35 C33 119.9(6) . . ? C38 C43 H43 121.6 . . ? C42 C43 C38 116.8(6) . . ? C42 C43 H43 121.6 . . ? N006 C34 C32 123.7(6) . . ? N006 C34 H34 118.2 . . ? C32 C34 H34 118.2 . . ? C26 C27 H27 121.7 . . ? C28 C27 C26 116.6(6) . . ? C28 C27 H27 121.7 . . ? C31 C30 H30 121.5 . . ? C29 C30 C31 117.0(6) . . ? C29 C30 H30 121.5 . . ? C27 C28 H28 119.0 . . ? C27 C28 C29 122.0(6) . . ? C29 C28 H28 119.0 . . ? C39 C40 H40 121.7 . . ? C41 C40 C39 116.6(6) . . ? C41 C40 H40 121.7 . . ? O2 C1 C2 113.4(8) . . ? O1 C1 C2 123.2(10) . . ? O1 C1 O2 123.4(12) . . ? C14 C24 H24 120.0 . . ? C14 C24 C23 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C14 C13 129.9(4) . . ? C15 C14 C24 120.0 . . ? C15 C14 C13 109.6(4) . . ? C14 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 H16 120.0 . . ? C15 C16 C17 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C23 C17 C16 120.0 . . ? C23 C17 C18 120.0 . . ? C17 C23 C24 120.0 . . ? C17 C23 C22 120.0 . . ? C22 C23 C24 120.0 . . ? C23 C22 H22 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C21 H21 120.0 . . ? C22 C21 C19 120.0 . . ? C19 C21 H21 120.0 . . ? C21 C19 C20 127.5(4) . . ? C18 C19 C21 120.0 . . ? C18 C19 C20 112.4(5) . . ? C17 C18 H18 120.0 . . ? C19 C18 C17 120.0 . . ? C19 C18 H18 120.0 . . ? N006 C36 C35 122.7(6) . . ? N006 C36 H36 118.7 . . ? C35 C36 H36 118.7 . . ? C43 C42 H42 118.8 . . ? C43 C42 C41 122.5(6) . . ? C41 C42 H42 118.8 . . ? C30 C29 C28 121.9(6) . . ? C30 C29 H29 119.0 . . ? C28 C29 H29 119.0 . . ? C40 C41 C42 121.5(6) . . ? C40 C41 H41 119.3 . . ? C42 C41 H41 119.3 . . ? O5 C13 C14 113.2(10) . . ? O5 C13 O6 127.8(12) . . ? O6 C13 C14 119.0(8) . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C2 C1 129.8(5) . . ? C3 C2 C12 120.0 . . ? C12 C2 C1 110.2(5) . . ? C2 C12 H12 120.0 . . ? C2 C12 C11 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C10 C4 120.0 . . ? C11 C10 C9 120.0 . . ? C4 C10 C9 120.0 . . ? C10 C4 C3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 C10 120.0 . . ? C4 C5 H5 120.0 . . ? C4 C5 C6 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 H6 120.0 . . ? C7 C6 C5 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C7 C9 120.0 . . ? C6 C7 C8 125.6(5) . . ? C9 C7 C8 114.3(5) . . ? C10 C9 H9 120.0 . . ? C7 C9 C10 120.0 . . ? C7 C9 H9 120.0 . . ? C13 O5 Zn01 116.1(10) . . ? C1 O1 Zn01 113.7(10) . . ? O4 C8 C7 116.5(10) . . ? O3 C8 C7 118.4(11) . . ? O3 C8 O4 125.1(14) . . ? O7 C20 C19 118.2(8) . . ? O8 C20 C19 118.3(8) . . ? O8 C20 O7 123.2(10) . . ? 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 Zn01 N002 2.045(5) 1_655 ? Zn01 N004 2.046(5) . ? Zn01 O5 1.979(12) . ? Zn01 O1 1.948(12) . ? N002 C38 1.390(7) . ? N002 C37 1.316(7) . ? N003 C26 1.397(7) . ? N003 C32 1.420(7) . ? N003 C25 1.349(7) . ? N004 C31 1.391(7) . ? N004 C25 1.310(7) . ? N005 C39 1.396(7) . ? N005 C37 1.364(7) . ? N005 C35 1.423(7) . ? N006 C34 1.329(8) . ? N006 C36 1.331(8) . ? C31 C26 1.399(8) . ? C31 C30 1.391(8) . ? C38 C39 1.386(8) . ? C38 C43 1.393(8) . ? C26 C27 1.388(8) . ? C39 C40 1.380(8) . ? C32 C33 1.382(8) . ? C32 C34 1.379(8) . ? C25 H25 0.9300 . ? C37 H37 0.9300 . ? C33 H33 0.9300 . ? C33 C35 1.383(7) . ? C35 C36 1.382(8) . ? C43 H43 0.9300 . ? C43 C42 1.369(8) . ? C34 H34 0.9300 . ? C27 H27 0.9300 . ? C27 C28 1.372(9) . ? C30 H30 0.9300 . ? C30 C29 1.380(9) . ? C28 H28 0.9300 . ? C28 C29 1.384(10) . ? C40 H40 0.9300 . ? C40 C41 1.364(9) . ? C1 C2 1.514(9) . ? C1 O2 1.258(9) . ? C1 O1 1.222(9) . ? C24 H24 0.9300 . ? C24 C14 1.3900 . ? C24 C23 1.3900 . ? C14 C15 1.3900 . ? C14 C13 1.519(9) . ? C15 H15 0.9300 . ? C15 C16 1.3900 . ? C16 H16 0.9300 . ? C16 C17 1.3900 . ? C17 C23 1.3900 . ? C17 C18 1.3900 . ? C23 C22 1.3900 . ? C22 H22 0.9300 . ? C22 C21 1.3900 . ? C21 H21 0.9300 . ? C21 C19 1.3900 . ? C19 C18 1.3900 . ? C19 C20 1.538(9) . ? C18 H18 0.9300 . ? C36 H36 0.9300 . ? C42 H42 0.9300 . ? C42 C41 1.378(10) . ? C29 H29 0.9300 . ? C41 H41 0.9300 . ? C13 O5 1.220(8) . ? C13 O6 1.240(8) . ? C3 H3 0.9300 . ? C3 C2 1.3900 . ? C3 C4 1.3900 . ? C2 C12 1.3900 . ? C12 H12 0.9300 . ? C12 C11 1.3900 . ? C11 H11 0.9300 . ? C11 C10 1.3900 . ? C10 C4 1.3900 . ? C10 C9 1.3900 . ? C4 C5 1.3900 . ? C5 H5 0.9300 . ? C5 C6 1.3900 . ? C6 H6 0.9300 . ? C6 C7 1.3900 . ? C7 C9 1.3900 . ? C7 C8 1.532(9) . ? C9 H9 0.9300 . ? O4 C8 1.236(9) . ? C8 O3 1.223(9) . ? C20 O7 1.250(8) . ? C20 O8 1.227(9) . ? 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 Zn01 N002 C38 C39 171.7(4) 1_455 . . . ? Zn01 N002 C38 C43 -9.3(8) 1_455 . . . ? Zn01 N002 C37 N005 -171.3(4) 1_455 . . . ? Zn01 N004 C31 C26 174.8(4) . . . . ? Zn01 N004 C31 C30 -6.2(9) . . . . ? Zn01 N004 C25 N003 -174.2(4) . . . . ? N002 C38 C39 N005 0.0(6) . . . . ? N002 C38 C39 C40 177.8(5) . . . . ? N002 C38 C43 C42 -178.0(6) . . . . ? N003 C26 C27 C28 178.4(6) . . . . ? N003 C32 C33 C35 -177.7(5) . . . . ? N003 C32 C34 N006 177.1(5) . . . . ? N004 C31 C26 N003 -0.1(6) . . . . ? N004 C31 C26 C27 178.4(5) . . . . ? N004 C31 C30 C29 -179.2(6) . . . . ? N005 C39 C40 C41 178.1(6) . . . . ? N005 C35 C36 N006 178.2(6) . . . . ? C31 N004 C25 N003 0.1(6) . . . . ? C31 C26 C27 C28 0.3(9) . . . . ? C31 C30 C29 C28 1.6(10) . . . . ? C38 N002 C37 N005 0.5(6) . . . . ? C38 C39 C40 C41 0.9(9) . . . . ? C38 C43 C42 C41 -0.3(10) . . . . ? C26 N003 C32 C33 -149.4(5) . . . . ? C26 N003 C32 C34 33.8(8) . . . . ? C26 N003 C25 N004 -0.2(6) . . . . ? C26 C31 C30 C29 -0.3(9) . . . . ? C26 C27 C28 C29 1.0(10) . . . . ? C39 N005 C37 N002 -0.5(6) . . . . ? C39 N005 C35 C33 -138.3(6) . . . . ? C39 N005 C35 C36 42.5(9) . . . . ? C39 C38 C43 C42 1.0(8) . . . . ? C39 C40 C41 C42 -0.2(10) . . . . ? C32 N003 C26 C31 -173.6(5) . . . . ? C32 N003 C26 C27 8.1(10) . . . . ? C32 N003 C25 N004 173.6(5) . . . . ? C32 C33 C35 N005 -177.9(5) . . . . ? C32 C33 C35 C36 1.3(8) . . . . ? C25 N003 C26 C31 0.2(6) . . . . ? C25 N003 C26 C27 -178.1(6) . . . . ? C25 N003 C32 C33 38.0(8) . . . . ? C25 N003 C32 C34 -138.8(6) . . . . ? C25 N004 C31 C26 0.0(6) . . . . ? C25 N004 C31 C30 179.0(6) . . . . ? C37 N002 C38 C39 -0.3(6) . . . . ? C37 N002 C38 C43 178.7(6) . . . . ? C37 N005 C39 C38 0.3(6) . . . . ? C37 N005 C39 C40 -177.2(6) . . . . ? C37 N005 C35 C33 49.5(8) . . . . ? C37 N005 C35 C36 -129.7(6) . . . . ? C33 C32 C34 N006 0.3(9) . . . . ? C33 C35 C36 N006 -1.1(10) . . . . ? C35 N005 C39 C38 -173.0(5) . . . . ? C35 N005 C39 C40 9.5(10) . . . . ? C35 N005 C37 N002 173.0(5) . . . . ? C43 C38 C39 N005 -179.2(5) . . . . ? C43 C38 C39 C40 -1.4(9) . . . . ? C43 C42 C41 C40 -0.1(11) . . . . ? C34 N006 C36 C35 0.4(10) . . . . ? C34 C32 C33 C35 -0.9(8) . . . . ? C27 C28 C29 C30 -2.0(10) . . . . ? C30 C31 C26 N003 -179.2(5) . . . . ? C30 C31 C26 C27 -0.7(9) . . . . ? C1 C2 C12 C11 -179.3(7) . . . . ? C24 C14 C15 C16 0.0 . . . . ? C24 C14 C13 O5 -3.6(15) . . . . ? C24 C14 C13 O6 176.7(8) . . . . ? C24 C23 C22 C21 180.0 . . . . ? C14 C24 C23 C17 0.0 . . . . ? C14 C24 C23 C22 180.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C14 C13 O5 Zn01 169.9(8) . . . . ? C15 C14 C13 O5 167.9(9) . . . . ? C15 C14 C13 O6 -11.8(13) . . . . ? C15 C16 C17 C23 0.0 . . . . ? C15 C16 C17 C18 180.0 . . . . ? C16 C17 C23 C24 0.0 . . . . ? C16 C17 C23 C22 180.0 . . . . ? C16 C17 C18 C19 180.0 . . . . ? C17 C23 C22 C21 0.0 . . . . ? C23 C24 C14 C15 0.0 . . . . ? C23 C24 C14 C13 170.8(9) . . . . ? C23 C17 C18 C19 0.0 . . . . ? C23 C22 C21 C19 0.0 . . . . ? C22 C21 C19 C18 0.0 . . . . ? C22 C21 C19 C20 -176.3(9) . . . . ? C21 C19 C18 C17 0.0 . . . . ? C21 C19 C20 O7 166.1(9) . . . . ? C21 C19 C20 O8 -19.4(17) . . . . ? C18 C17 C23 C24 180.0 . . . . ? C18 C17 C23 C22 0.0 . . . . ? C18 C19 C20 O7 -10.5(14) . . . . ? C18 C19 C20 O8 164.0(11) . . . . ? C36 N006 C34 C32 0.0(10) . . . . ? C13 C14 C15 C16 -172.5(7) . . . . ? C3 C2 C12 C11 0.0 . . . . ? C3 C4 C5 C6 180.0 . . . . ? C2 C1 O1 Zn01 -179.5(9) . . . . ? C2 C3 C4 C10 0.0 . . . . ? C2 C3 C4 C5 180.0 . . . . ? C2 C12 C11 C10 0.0 . . . . ? C12 C11 C10 C4 0.0 . . . . ? C12 C11 C10 C9 180.0 . . . . ? C11 C10 C4 C3 0.0 . . . . ? C11 C10 C4 C5 180.0 . . . . ? C11 C10 C9 C7 180.0 . . . . ? C10 C4 C5 C6 0.0 . . . . ? C4 C3 C2 C1 179.2(9) . . . . ? C4 C3 C2 C12 0.0 . . . . ? C4 C10 C9 C7 0.0 . . . . ? C4 C5 C6 C7 0.0 . . . . ? C5 C6 C7 C9 0.0 . . . . ? C5 C6 C7 C8 177.3(9) . . . . ? C6 C7 C9 C10 0.0 . . . . ? C6 C7 C8 O4 -164.4(10) . . . . ? C6 C7 C8 O3 14.4(18) . . . . ? C9 C10 C4 C3 180.0 . . . . ? C9 C10 C4 C5 0.0 . . . . ? C9 C7 C8 O4 13.1(15) . . . . ? C9 C7 C8 O3 -168.2(11) . . . . ? O6 C13 O5 Zn01 -10.5(19) . . . . ? O2 C1 C2 C3 -179.3(7) . . . . ? O2 C1 C2 C12 -0.1(12) . . . . ? O2 C1 O1 Zn01 1.2(19) . . . . ? O1 C1 C2 C3 1.3(17) . . . . ? O1 C1 C2 C12 -179.5(12) . . . . ? C8 C7 C9 C10 -177.6(8) . . . . ? C20 C19 C18 C17 176.8(8) . . . . ?