#------------------------------------------------------------------------------ #$Date: 2020-05-14 06:08:43 +0300 (Thu, 14 May 2020) $ #$Revision: 252047 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240521.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_7240521 loop_ _publ_author_name 'Podjed, Nina' 'Modec, Barbara' 'Alcaide, Mar\'ia M.' 'L\'opez-Serrano, Joaqu\'in' _publ_section_title ; From cyclic amines and acetonitrile to amidine zinc(ii) complexes ; _journal_issue 31 _journal_name_full 'RSC Advances' _journal_page_first 18200 _journal_paper_doi 10.1039/D0RA03192E _journal_volume 10 _journal_year 2020 _chemical_formula_moiety 'C30 H18 N3 O6 Zn, C7 H15 N2' _chemical_formula_sum 'C37 H33 N5 O6 Zn' _chemical_formula_weight 709.05 _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_date 2019-12-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-12-19 deposited with the CCDC. 2020-04-29 downloaded from the CCDC. ; _cell_angle_alpha 88.709(2) _cell_angle_beta 88.368(2) _cell_angle_gamma 82.441(2) _cell_formula_units_Z 2 _cell_length_a 9.5111(2) _cell_length_b 12.6993(3) _cell_length_c 13.6361(3) _cell_measurement_reflns_used 17889 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 75.1850 _cell_measurement_theta_min 3.1910 _cell_volume 1631.76(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4933 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 0.00 25.00 1.00 1.00 -- 38.00 93.00-111.92 25 2 \w -47.00 -13.00 1.00 1.00 -- -41.63 -57.00-120.00 34 3 \w -107.00 -17.00 1.00 1.00 -- -41.63 -37.00 120.00 90 4 \w -64.00 33.00 1.00 1.00 -- -41.63 37.00-150.00 97 5 \w -91.00 -3.00 1.00 1.00 -- -41.63 125.00-150.00 88 6 \w -115.00 -66.00 1.00 1.00 -- -41.63 -57.00-120.00 49 7 \w -101.00 -18.00 1.00 1.00 -- -41.63 -37.00 30.00 83 8 \w 23.00 96.00 1.00 1.00 -- 41.63-125.00 60.00 73 9 \w 7.00 32.00 1.00 1.00 -- 42.00 86.00 101.36 25 10 \w 16.00 43.00 1.00 1.00 -- 50.00 81.00 -84.36 27 11 \w 18.00 44.00 1.00 1.00 -- 50.00 79.00 121.23 26 12 \w 16.00 41.00 1.00 1.00 -- 50.00 82.00 -15.97 25 13 \w 27.00 56.00 1.00 1.00 -- 58.00 76.00 34.95 29 14 \w 91.00 120.00 1.00 1.00 -- 62.00 76.00-170.65 29 15 \w 32.00 58.00 1.00 1.00 -- 62.00 76.00-170.65 26 16 \w 32.00 58.00 1.00 1.00 -- 62.00 75.00 154.50 26 17 \w 34.00 62.00 1.00 1.00 -- 66.00 76.00 -12.09 28 18 \w 34.00 59.00 1.00 1.00 -- 66.00 77.00 -58.78 25 19 \w 102.00 142.00 1.00 1.00 -- 70.00 76.00-133.94 40 20 \w 118.00 143.00 1.00 1.00 -- 70.00 75.00-101.02 25 21 \w 110.00 144.00 1.00 1.00 -- 70.00 75.00 114.81 34 22 \w 38.00 64.00 1.00 1.00 -- 70.00 75.00-101.02 26 23 \w 38.00 64.00 1.00 1.00 -- 70.00 76.00-133.94 26 24 \w 38.00 76.00 1.00 1.00 -- 70.00 75.00 114.81 38 25 \w 37.00 71.00 1.00 1.00 -- 70.00 77.00 56.69 34 26 \w 42.00 71.00 1.00 1.00 -- 74.00 73.00 -74.14 29 27 \w 44.00 84.00 1.00 1.00 -- 74.00 77.00 19.64 40 28 \w 54.00 80.00 1.00 2.00 -- 82.00 54.00 177.78 26 29 \w 59.00 90.00 1.00 2.00 -- 86.00 55.00 71.62 31 30 \w 53.00 80.00 1.00 2.00 -- 86.00 77.00 -12.93 27 31 \w 63.00 89.00 1.00 2.00 -- 90.00 59.00 -46.56 26 32 \w 58.00 84.00 1.00 2.00 -- 90.00 73.00 168.01 26 33 \w 149.00 174.00 1.00 2.00 -- 102.00 66.00 -80.79 25 34 \w 73.00 99.00 1.00 2.00 -- 102.00 66.00 -80.79 26 35 \w 40.00 128.00 1.00 2.00 -- 109.50 -61.00-180.00 88 36 \w 80.00 106.00 1.00 2.00 -- 109.50 61.00-150.00 26 37 \w 109.00 168.00 1.00 2.00 -- 109.50 66.00-172.16 59 38 \w 36.00 115.00 1.00 2.00 -- 109.50-125.00 120.00 79 39 \w 81.00 106.00 1.00 2.00 -- 109.50 61.00 90.00 25 40 \w 79.00 105.00 1.00 2.00 -- 109.50 66.00-172.16 26 41 \w 108.00 178.00 1.00 2.00 -- 109.50 77.00 0.00 70 42 \w 77.00 103.00 1.00 2.00 -- 109.50 77.00 0.00 26 43 \w 28.00 107.00 1.00 2.00 -- 109.50 -94.00-180.00 79 44 \w 78.00 177.00 1.00 2.00 -- 109.50 77.00 150.00 99 45 \w 84.00 109.00 1.00 2.00 -- 109.50 -94.00-150.00 25 46 \w 77.00 177.00 1.00 2.00 -- 109.50 77.00 60.00 100 47 \w 77.00 168.00 1.00 2.00 -- 109.50 77.00 -30.00 91 48 \w 77.00 146.00 1.00 2.00 -- 109.50 77.00-120.00 69 49 \w 77.00 172.00 1.00 2.00 -- 109.50 77.00 30.00 95 50 \w 119.00 144.00 1.00 2.00 -- 109.50 61.00-120.00 25 51 \w 77.00 173.00 1.00 2.00 -- 109.50 77.00 120.00 96 52 \w 117.00 148.00 1.00 2.00 -- 109.50 77.00 90.00 31 53 \w 48.00 86.00 1.00 2.00 -- 109.50 -94.00 0.00 38 54 \w 61.00 117.00 1.00 2.00 -- 109.50-125.00-180.00 56 55 \w 86.00 111.00 1.00 2.00 -- 109.50 61.00-120.00 25 56 \w 77.00 111.00 1.00 2.00 -- 109.50 77.00 90.00 34 57 \w 81.00 108.00 1.00 2.00 -- 109.50 61.00 30.00 27 58 \w 84.00 111.00 1.00 2.00 -- 109.50 61.00 120.00 27 59 \w 77.00 133.00 1.00 2.00 -- 109.50 77.00-150.00 56 60 \w 27.00 77.00 1.00 2.00 -- 109.50 -94.00 120.00 50 61 \w 77.00 168.00 1.00 2.00 -- 109.50 77.00 -90.00 91 62 \w 57.00 117.00 1.00 2.00 -- 109.50-125.00 90.00 60 63 \w 38.00 117.00 1.00 2.00 -- 109.50-125.00 0.00 79 64 \w 77.00 145.00 1.00 2.00 -- 109.50 77.00 -60.00 68 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1237934000 _diffrn_orient_matrix_UB_12 -0.0381287000 _diffrn_orient_matrix_UB_13 -0.0713489000 _diffrn_orient_matrix_UB_21 -0.1066458000 _diffrn_orient_matrix_UB_22 -0.0151982000 _diffrn_orient_matrix_UB_23 -0.0797772000 _diffrn_orient_matrix_UB_31 0.0041530000 _diffrn_orient_matrix_UB_32 0.1153087000 _diffrn_orient_matrix_UB_33 -0.0363828000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_unetI/netI 0.0248 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 29230 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 69.980 _diffrn_reflns_theta_min 3.243 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.511 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.07001 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.443 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.287 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 451 _refine_ls_number_reflns 6194 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0325 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0880 _refine_ls_wR_factor_ref 0.0890 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5975 _reflns_number_total 6194 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 5 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7240521 _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 0.805 _shelx_estimated_absorpt_t_min 0.583 _shelx_res_file ; TITL cua53_a.res in P-1 cua53.res created by SHELXL-2018/3 at 11:16:36 on 16-Dec-2019 CELL 1.54184 9.5111 12.6993 13.6361 88.709 88.368 82.441 ZERR 2 0.0002 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H N O Zn UNIT 74 66 10 12 2 EQIV $1 1+X,+Y,+Z L.S. 10 PLAN 10 SIZE 0.4 0.2 0.15 RTAB dist Zn1 O22 HTAB N42 O21_$1 HTAB N42 O32 HTAB N42 N2_$1 MORE -1 htab BOND $H CONF LIST 6 fmap 2 acta MERG 2 SHEL 20 0.8204 REM REM REM WGHT 0.052600 0.706800 FVAR 4.80177 ZN1 5 0.463129 0.747200 0.789378 11.00000 0.02038 0.02005 = 0.02557 0.00152 -0.00154 -0.00361 O11 4 0.359877 0.797527 0.914230 11.00000 0.03944 0.02719 = 0.02652 0.00245 0.00591 -0.00268 O12 4 0.274191 0.941832 0.997829 11.00000 0.06243 0.03906 = 0.03604 -0.00549 0.01786 -0.00250 O21 4 0.321734 0.740436 0.686875 11.00000 0.02652 0.02660 = 0.02688 -0.00091 -0.00318 -0.00396 O22 4 0.496355 0.648405 0.600302 11.00000 0.02338 0.06605 = 0.04715 -0.01538 0.00045 -0.00185 O31 4 0.677117 0.721640 0.787346 11.00000 0.02108 0.02321 = 0.03916 0.00412 -0.00178 -0.00477 O32 4 0.864030 0.598595 0.806685 11.00000 0.01942 0.02893 = 0.03588 0.00057 0.00046 -0.00242 N1 3 0.473089 0.914962 0.776781 11.00000 0.02088 0.02149 = 0.02677 -0.00009 -0.00351 -0.00402 N2 3 0.127350 0.694777 0.561264 11.00000 0.02534 0.02577 = 0.02309 -0.00065 0.00116 -0.00478 N3 3 0.498791 0.583537 0.836021 11.00000 0.02155 0.02165 = 0.02040 -0.00004 -0.00214 -0.00415 N41 3 1.042809 0.946449 0.787519 11.00000 0.03531 0.02805 = 0.02434 0.00008 0.00121 -0.00697 N42 3 1.012634 0.773036 0.754474 11.00000 0.02929 0.02877 = 0.02747 -0.00338 0.00467 -0.00907 C11 1 0.407897 0.965524 0.851882 11.00000 0.02615 0.02596 = 0.02861 -0.00320 -0.00279 -0.00554 C12 1 0.395450 1.076840 0.859957 11.00000 0.04224 0.02860 = 0.03867 -0.00973 0.00437 -0.00838 AFIX 43 H12 2 0.350185 1.110226 0.914434 11.00000 -1.20000 AFIX 0 C13 1 0.451003 1.134893 0.786402 11.00000 0.04436 0.02155 = 0.05029 -0.00516 0.00179 -0.01110 AFIX 43 H13 2 0.442367 1.208500 0.790175 11.00000 -1.20000 AFIX 0 C14 1 0.521142 1.083626 0.705083 11.00000 0.02715 0.02524 = 0.04033 0.00171 -0.00362 -0.00852 C15 1 0.581156 1.138235 0.625584 11.00000 0.03551 0.02615 = 0.04990 0.00803 -0.00170 -0.00998 AFIX 43 H15 2 0.574472 1.211958 0.625579 11.00000 -1.20000 AFIX 0 C16 1 0.648441 1.083253 0.549357 11.00000 0.03222 0.04041 = 0.04250 0.01437 -0.00081 -0.01179 AFIX 43 H16 2 0.687663 1.119708 0.497729 11.00000 -1.20000 AFIX 0 C17 1 0.659086 0.971644 0.548100 11.00000 0.02882 0.03877 = 0.03229 0.00425 0.00274 -0.00560 AFIX 43 H17 2 0.705400 0.935226 0.495544 11.00000 -1.20000 AFIX 0 C18 1 0.602131 0.915778 0.623285 11.00000 0.02540 0.02722 = 0.03293 0.00150 -0.00078 -0.00429 AFIX 43 H18 2 0.609916 0.842059 0.621761 11.00000 -1.20000 AFIX 0 C19 1 0.531767 0.971084 0.702793 11.00000 0.02082 0.02334 = 0.02980 0.00319 -0.00435 -0.00696 C21 1 0.261458 0.655868 0.543757 11.00000 0.02599 0.02422 = 0.02420 0.00202 0.00219 -0.00554 C22 1 0.306464 0.587943 0.465295 11.00000 0.03029 0.03406 = 0.03084 -0.00310 0.00619 0.00027 AFIX 43 H22 2 0.402170 0.563435 0.455132 11.00000 -1.20000 AFIX 0 C23 1 0.207186 0.558723 0.404448 11.00000 0.04240 0.03418 = 0.02575 -0.00757 0.00303 -0.00209 AFIX 43 H23 2 0.234799 0.513231 0.352888 11.00000 -1.20000 AFIX 0 C24 1 0.062852 0.597791 0.420144 11.00000 0.03607 0.02923 = 0.02458 -0.00030 0.00007 -0.00780 C25 1 -0.046781 0.571846 0.360263 11.00000 0.04565 0.03541 = 0.02858 -0.00655 -0.00404 -0.01036 AFIX 43 H25 2 -0.024453 0.527379 0.307237 11.00000 -1.20000 AFIX 0 C26 1 -0.184547 0.611657 0.379948 11.00000 0.03979 0.04471 = 0.03533 -0.00343 -0.00858 -0.01431 AFIX 43 H26 2 -0.255545 0.594661 0.339936 11.00000 -1.20000 AFIX 0 C27 1 -0.220341 0.678680 0.460847 11.00000 0.02828 0.04690 = 0.03964 -0.00394 -0.00230 -0.00727 AFIX 43 H27 2 -0.314823 0.704671 0.474181 11.00000 -1.20000 AFIX 0 C28 1 -0.116951 0.705471 0.519522 11.00000 0.02913 0.03774 = 0.03117 -0.00616 -0.00044 -0.00432 AFIX 43 H28 2 -0.141547 0.749699 0.572435 11.00000 -1.20000 AFIX 0 C29 1 0.027202 0.666400 0.500333 11.00000 0.02921 0.02580 = 0.02383 0.00083 -0.00082 -0.00677 C31 1 0.635825 0.548630 0.839349 11.00000 0.02322 0.02233 = 0.01831 -0.00211 -0.00151 -0.00375 C32 1 0.689121 0.445801 0.872639 11.00000 0.02435 0.02472 = 0.02588 -0.00087 -0.00139 -0.00001 AFIX 43 H32 2 0.786224 0.423274 0.871208 11.00000 -1.20000 AFIX 0 C33 1 0.596050 0.379598 0.907080 11.00000 0.03416 0.01955 = 0.02429 0.00005 -0.00215 -0.00165 AFIX 43 H33 2 0.629319 0.312230 0.931501 11.00000 -1.20000 AFIX 0 C34 1 0.449039 0.414300 0.905284 11.00000 0.03076 0.02198 = 0.01821 -0.00234 -0.00192 -0.00705 C35 1 0.345390 0.351259 0.941097 11.00000 0.03916 0.02275 = 0.02287 0.00081 -0.00145 -0.01204 AFIX 43 H35 2 0.373684 0.284640 0.969054 11.00000 -1.20000 AFIX 0 C36 1 0.204647 0.387816 0.934740 11.00000 0.03608 0.03406 = 0.02918 0.00233 -0.00215 -0.01978 AFIX 43 H36 2 0.137634 0.345150 0.957069 11.00000 -1.20000 AFIX 0 C37 1 0.159386 0.489538 0.894722 11.00000 0.02401 0.03999 = 0.03086 0.00426 -0.00532 -0.01204 AFIX 43 H37 2 0.062937 0.513314 0.890718 11.00000 -1.20000 AFIX 0 C38 1 0.256431 0.553491 0.861746 11.00000 0.02666 0.02962 = 0.02753 0.00486 -0.00527 -0.00631 AFIX 43 H38 2 0.225889 0.620784 0.836002 11.00000 -1.20000 AFIX 0 C39 1 0.402819 0.517397 0.866779 11.00000 0.02499 0.02206 = 0.01817 -0.00027 -0.00242 -0.00793 C41 1 1.007890 1.043219 0.845834 11.00000 0.04309 0.03001 = 0.03146 -0.00532 0.00036 -0.01265 AFIX 23 H41A 2 1.093569 1.074640 0.856816 11.00000 -1.20000 H41B 2 0.967727 1.025042 0.909186 11.00000 -1.20000 AFIX 0 C42 1 0.902620 1.122295 0.792251 11.00000 0.04411 0.03276 = 0.04799 -0.00015 0.00708 -0.00121 AFIX 23 H42C 2 0.885155 1.187496 0.828917 11.00000 -1.20000 H42D 2 0.813387 1.093685 0.787860 11.00000 -1.20000 AFIX 0 C43 1 0.958206 1.146535 0.689361 11.00000 0.04671 0.03861 = 0.05371 0.01451 0.00250 -0.00315 AFIX 23 H43A 2 0.884591 1.190559 0.653887 11.00000 -1.20000 H43B 2 1.038414 1.185948 0.693927 11.00000 -1.20000 AFIX 0 C44 1 1.003632 1.045243 0.633398 11.00000 0.03690 0.04897 = 0.03057 0.00978 0.00065 -0.00963 AFIX 23 H44A 2 0.920593 1.011670 0.619721 11.00000 -1.20000 H44B 2 1.047744 1.062695 0.571170 11.00000 -1.20000 AFIX 0 C45 1 1.107238 0.968072 0.690915 11.00000 0.03076 0.03388 = 0.02935 0.00208 0.00501 -0.00892 AFIX 23 H45A 2 1.129716 0.902396 0.655427 11.00000 -1.20000 H45B 2 1.194531 0.998303 0.699268 11.00000 -1.20000 AFIX 0 C46 1 0.992620 0.856524 0.810076 11.00000 0.02680 0.02966 = 0.02433 0.00071 -0.00206 -0.00641 C47 1 0.911653 0.845431 0.904763 11.00000 0.05999 0.03559 = 0.02710 -0.00423 0.01055 -0.01799 AFIX 137 H47A 2 0.973557 0.848732 0.958685 11.00000 -1.50000 H47B 2 0.875160 0.778417 0.906908 11.00000 -1.50000 H47C 2 0.834351 0.902036 0.909380 11.00000 -1.50000 AFIX 0 C110 1 0.341252 0.896847 0.929137 11.00000 0.03173 0.03019 = 0.02639 -0.00088 -0.00019 -0.00262 C210 1 0.370301 0.682982 0.614683 11.00000 0.02498 0.02604 = 0.02948 0.00365 0.00175 -0.00663 C310 1 0.734607 0.628546 0.808008 11.00000 0.02259 0.02489 = 0.02158 -0.00287 -0.00102 -0.00479 H42A 2 0.969364 0.718062 0.773773 11.00000 0.04119 H42B 2 1.066361 0.770229 0.697764 11.00000 0.03676 HKLF 4 REM cua53_a.res in P-1 REM wR2 = 0.0890, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0325 for 5975 Fo > 4sig(Fo) and 0.0334 for all 6194 data REM 451 parameters refined using 0 restraints END WGHT 0.0526 0.7068 REM Instructions for potential hydrogen bonds EQIV $2 -x+1, -y+2, -z+2 HTAB C41 O12_$2 HTAB C45 O21_$1 HTAB C47 O12_$2 HTAB N42 O32 HTAB N42 O21_$1 HTAB N42 N2_$1 REM Highest difference peak 0.287, deepest hole -0.583, 1-sigma level 0.057 Q1 1 0.3997 0.3847 0.9209 11.00000 0.05 0.29 Q2 1 0.5340 1.0284 0.7009 11.00000 0.05 0.28 Q3 1 0.6829 0.5842 0.8219 11.00000 0.05 0.28 Q4 1 1.1154 0.7460 1.0148 11.00000 0.05 0.26 Q5 1 -0.2985 0.5788 0.3638 11.00000 0.05 0.26 Q6 1 0.4796 0.7044 0.6351 11.00000 0.05 0.25 Q7 1 0.4565 0.5520 0.8537 11.00000 0.05 0.24 Q8 1 0.4230 0.4628 0.8923 11.00000 0.05 0.24 Q9 1 0.5939 0.7393 0.7964 11.00000 0.05 0.24 Q10 1 0.3345 0.7390 0.7702 11.00000 0.05 0.23 ; _shelx_res_checksum 61337 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 Zn1 Zn 0.46313(2) 0.74720(2) 0.78938(2) 0.02193(8) Uani 1 1 d . . . . . O11 O 0.35988(13) 0.79753(9) 0.91423(8) 0.0314(3) Uani 1 1 d . . . . . O12 O 0.27419(17) 0.94183(11) 0.99783(10) 0.0465(3) Uani 1 1 d . . . . . O21 O 0.32173(12) 0.74044(9) 0.68687(8) 0.0266(2) Uani 1 1 d . . . . . O22 O 0.49635(13) 0.64840(13) 0.60030(10) 0.0457(3) Uani 1 1 d . . . . . O31 O 0.67712(11) 0.72164(9) 0.78735(9) 0.0277(2) Uani 1 1 d . . . . . O32 O 0.86403(11) 0.59859(9) 0.80669(8) 0.0282(2) Uani 1 1 d . . . . . N1 N 0.47309(13) 0.91496(10) 0.77678(9) 0.0229(3) Uani 1 1 d . . . . . N2 N 0.12735(14) 0.69478(10) 0.56126(9) 0.0246(3) Uani 1 1 d . . . . . N3 N 0.49879(13) 0.58354(10) 0.83602(9) 0.0211(3) Uani 1 1 d . . . . . N41 N 1.04281(15) 0.94645(11) 0.78752(10) 0.0290(3) Uani 1 1 d . . . . . N42 N 1.01263(15) 0.77304(11) 0.75447(10) 0.0281(3) Uani 1 1 d . . . . . C11 C 0.40790(17) 0.96552(13) 0.85188(12) 0.0266(3) Uani 1 1 d . . . . . C12 C 0.3955(2) 1.07684(14) 0.85996(14) 0.0361(4) Uani 1 1 d . . . . . H12 H 0.350185 1.110226 0.914434 0.043 Uiso 1 1 calc R . . . . C13 C 0.4510(2) 1.13489(14) 0.78640(15) 0.0381(4) Uani 1 1 d . . . . . H13 H 0.442367 1.208500 0.790175 0.046 Uiso 1 1 calc R . . . . C14 C 0.52114(18) 1.08363(13) 0.70508(13) 0.0304(3) Uani 1 1 d . . . . . C15 C 0.5812(2) 1.13824(14) 0.62558(15) 0.0368(4) Uani 1 1 d . . . . . H15 H 0.574472 1.211958 0.625579 0.044 Uiso 1 1 calc R . . . . C16 C 0.64844(19) 1.08325(16) 0.54936(14) 0.0380(4) Uani 1 1 d . . . . . H16 H 0.687663 1.119708 0.497729 0.046 Uiso 1 1 calc R . . . . C17 C 0.65909(18) 0.97164(15) 0.54810(13) 0.0333(4) Uani 1 1 d . . . . . H17 H 0.705400 0.935226 0.495544 0.040 Uiso 1 1 calc R . . . . C18 C 0.60213(17) 0.91578(13) 0.62328(12) 0.0285(3) Uani 1 1 d . . . . . H18 H 0.609916 0.842059 0.621761 0.034 Uiso 1 1 calc R . . . . C19 C 0.53177(16) 0.97108(12) 0.70279(12) 0.0243(3) Uani 1 1 d . . . . . C21 C 0.26146(16) 0.65587(12) 0.54376(11) 0.0247(3) Uani 1 1 d . . . . . C22 C 0.30646(18) 0.58794(14) 0.46530(13) 0.0322(4) Uani 1 1 d . . . . . H22 H 0.402170 0.563435 0.455132 0.039 Uiso 1 1 calc R . . . . C23 C 0.2072(2) 0.55872(14) 0.40445(12) 0.0343(4) Uani 1 1 d . . . . . H23 H 0.234799 0.513231 0.352888 0.041 Uiso 1 1 calc R . . . . C24 C 0.06285(19) 0.59779(13) 0.42014(12) 0.0297(3) Uani 1 1 d . . . . . C25 C -0.0468(2) 0.57185(15) 0.36026(13) 0.0359(4) Uani 1 1 d . . . . . H25 H -0.024453 0.527379 0.307237 0.043 Uiso 1 1 calc R . . . . C26 C -0.1845(2) 0.61166(16) 0.37995(14) 0.0390(4) Uani 1 1 d . . . . . H26 H -0.255545 0.594661 0.339936 0.047 Uiso 1 1 calc R . . . . C27 C -0.22034(19) 0.67868(16) 0.46085(14) 0.0380(4) Uani 1 1 d . . . . . H27 H -0.314823 0.704671 0.474181 0.046 Uiso 1 1 calc R . . . . C28 C -0.11695(18) 0.70547(15) 0.51952(13) 0.0326(4) Uani 1 1 d . . . . . H28 H -0.141547 0.749699 0.572435 0.039 Uiso 1 1 calc R . . . . C29 C 0.02720(17) 0.66640(13) 0.50033(11) 0.0260(3) Uani 1 1 d . . . . . C31 C 0.63582(16) 0.54863(12) 0.83935(10) 0.0212(3) Uani 1 1 d . . . . . C32 C 0.68912(17) 0.44580(12) 0.87264(11) 0.0252(3) Uani 1 1 d . . . . . H32 H 0.786224 0.423274 0.871208 0.030 Uiso 1 1 calc R . . . . C33 C 0.59605(17) 0.37960(12) 0.90708(11) 0.0261(3) Uani 1 1 d . . . . . H33 H 0.629319 0.312230 0.931501 0.031 Uiso 1 1 calc R . . . . C34 C 0.44904(17) 0.41430(12) 0.90528(10) 0.0233(3) Uani 1 1 d . . . . . C35 C 0.34539(18) 0.35126(13) 0.94110(11) 0.0276(3) Uani 1 1 d . . . . . H35 H 0.373684 0.284640 0.969054 0.033 Uiso 1 1 calc R . . . . C36 C 0.20465(19) 0.38782(14) 0.93474(12) 0.0318(4) Uani 1 1 d . . . . . H36 H 0.137634 0.345150 0.957069 0.038 Uiso 1 1 calc R . . . . C37 C 0.15939(18) 0.48954(14) 0.89472(12) 0.0309(4) Uani 1 1 d . . . . . H37 H 0.062937 0.513314 0.890718 0.037 Uiso 1 1 calc R . . . . C38 C 0.25643(17) 0.55349(13) 0.86175(12) 0.0277(3) Uani 1 1 d . . . . . H38 H 0.225889 0.620784 0.836002 0.033 Uiso 1 1 calc R . . . . C39 C 0.40282(16) 0.51740(12) 0.86678(10) 0.0213(3) Uani 1 1 d . . . . . C41 C 1.0079(2) 1.04322(14) 0.84583(13) 0.0341(4) Uani 1 1 d . . . . . H41A H 1.093569 1.074640 0.856816 0.041 Uiso 1 1 calc R . . . . H41B H 0.967727 1.025042 0.909186 0.041 Uiso 1 1 calc R . . . . C42 C 0.9026(2) 1.12230(16) 0.79225(15) 0.0421(4) Uani 1 1 d . . . . . H42C H 0.885155 1.187496 0.828917 0.051 Uiso 1 1 calc R . . . . H42D H 0.813387 1.093685 0.787860 0.051 Uiso 1 1 calc R . . . . C43 C 0.9582(2) 1.14654(16) 0.68936(16) 0.0469(5) Uani 1 1 d . . . . . H43A H 0.884591 1.190559 0.653887 0.056 Uiso 1 1 calc R . . . . H43B H 1.038414 1.185948 0.693927 0.056 Uiso 1 1 calc R . . . . C44 C 1.0036(2) 1.04524(16) 0.63340(13) 0.0386(4) Uani 1 1 d . . . . . H44A H 0.920593 1.011670 0.619721 0.046 Uiso 1 1 calc R . . . . H44B H 1.047744 1.062695 0.571170 0.046 Uiso 1 1 calc R . . . . C45 C 1.10724(18) 0.96807(14) 0.69092(12) 0.0311(4) Uani 1 1 d . . . . . H45A H 1.129716 0.902396 0.655427 0.037 Uiso 1 1 calc R . . . . H45B H 1.194531 0.998303 0.699268 0.037 Uiso 1 1 calc R . . . . C46 C 0.99262(17) 0.85652(13) 0.81008(11) 0.0267(3) Uani 1 1 d . . . . . C47 C 0.9117(2) 0.84543(15) 0.90476(13) 0.0400(4) Uani 1 1 d . . . . . H47A H 0.973557 0.848732 0.958685 0.060 Uiso 1 1 calc GR . . . . H47B H 0.875160 0.778417 0.906908 0.060 Uiso 1 1 calc GR . . . . H47C H 0.834351 0.902036 0.909380 0.060 Uiso 1 1 calc GR . . . . C110 C 0.34125(18) 0.89685(14) 0.92914(12) 0.0296(3) Uani 1 1 d . . . . . C210 C 0.37030(16) 0.68298(13) 0.61468(12) 0.0267(3) Uani 1 1 d . . . . . C310 C 0.73461(16) 0.62855(12) 0.80801(11) 0.0228(3) Uani 1 1 d . . . . . H42A H 0.969(2) 0.7181(19) 0.7738(16) 0.041(6) Uiso 1 1 d . . . . . H42B H 1.066(2) 0.7702(17) 0.6978(16) 0.037(5) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.02038(12) 0.02005(12) 0.02557(12) 0.00152(8) -0.00154(8) -0.00361(8) O11 0.0394(7) 0.0272(6) 0.0265(6) 0.0025(4) 0.0059(5) -0.0027(5) O12 0.0624(9) 0.0391(7) 0.0360(7) -0.0055(6) 0.0179(6) -0.0025(6) O21 0.0265(5) 0.0266(6) 0.0269(5) -0.0009(4) -0.0032(4) -0.0040(4) O22 0.0234(6) 0.0661(9) 0.0472(8) -0.0154(7) 0.0004(5) -0.0018(6) O31 0.0211(5) 0.0232(6) 0.0392(6) 0.0041(5) -0.0018(4) -0.0048(4) O32 0.0194(5) 0.0289(6) 0.0359(6) 0.0006(5) 0.0005(4) -0.0024(4) N1 0.0209(6) 0.0215(6) 0.0268(6) -0.0001(5) -0.0035(5) -0.0040(5) N2 0.0253(7) 0.0258(6) 0.0231(6) -0.0006(5) 0.0012(5) -0.0048(5) N3 0.0216(6) 0.0217(6) 0.0204(6) 0.0000(5) -0.0021(5) -0.0041(5) N41 0.0353(7) 0.0280(7) 0.0243(6) 0.0001(5) 0.0012(6) -0.0070(6) N42 0.0293(7) 0.0288(7) 0.0275(7) -0.0034(6) 0.0047(6) -0.0091(6) C11 0.0262(8) 0.0260(8) 0.0286(8) -0.0032(6) -0.0028(6) -0.0055(6) C12 0.0422(10) 0.0286(9) 0.0387(9) -0.0097(7) 0.0044(8) -0.0084(7) C13 0.0444(10) 0.0215(8) 0.0503(11) -0.0052(7) 0.0018(8) -0.0111(7) C14 0.0271(8) 0.0252(8) 0.0403(9) 0.0017(7) -0.0036(7) -0.0085(6) C15 0.0355(9) 0.0261(8) 0.0499(11) 0.0080(8) -0.0017(8) -0.0100(7) C16 0.0322(9) 0.0404(10) 0.0425(10) 0.0144(8) -0.0008(7) -0.0118(8) C17 0.0288(8) 0.0388(9) 0.0323(8) 0.0043(7) 0.0027(7) -0.0056(7) C18 0.0254(8) 0.0272(8) 0.0329(8) 0.0015(6) -0.0008(6) -0.0043(6) C19 0.0208(7) 0.0233(7) 0.0298(8) 0.0032(6) -0.0044(6) -0.0070(6) C21 0.0260(8) 0.0242(7) 0.0242(7) 0.0020(6) 0.0022(6) -0.0055(6) C22 0.0303(9) 0.0341(9) 0.0308(8) -0.0031(7) 0.0062(7) 0.0003(7) C23 0.0424(10) 0.0342(9) 0.0257(8) -0.0076(7) 0.0030(7) -0.0021(7) C24 0.0361(9) 0.0292(8) 0.0246(8) -0.0003(6) 0.0001(7) -0.0078(7) C25 0.0457(10) 0.0354(9) 0.0286(8) -0.0065(7) -0.0040(7) -0.0104(8) C26 0.0398(10) 0.0447(11) 0.0353(9) -0.0034(8) -0.0086(8) -0.0143(8) C27 0.0283(9) 0.0469(11) 0.0396(10) -0.0039(8) -0.0023(7) -0.0073(8) C28 0.0291(8) 0.0377(9) 0.0312(8) -0.0062(7) -0.0004(7) -0.0043(7) C29 0.0292(8) 0.0258(8) 0.0238(7) 0.0008(6) -0.0008(6) -0.0068(6) C31 0.0232(7) 0.0223(7) 0.0183(6) -0.0021(5) -0.0015(5) -0.0037(6) C32 0.0243(7) 0.0247(8) 0.0259(7) -0.0009(6) -0.0014(6) 0.0000(6) C33 0.0342(8) 0.0195(7) 0.0243(7) 0.0001(6) -0.0021(6) -0.0016(6) C34 0.0308(8) 0.0220(7) 0.0182(7) -0.0023(5) -0.0019(6) -0.0070(6) C35 0.0392(9) 0.0227(8) 0.0229(7) 0.0008(6) -0.0014(6) -0.0120(7) C36 0.0361(9) 0.0341(9) 0.0292(8) 0.0023(7) -0.0022(7) -0.0198(7) C37 0.0240(8) 0.0400(9) 0.0309(8) 0.0043(7) -0.0053(6) -0.0120(7) C38 0.0267(8) 0.0296(8) 0.0275(8) 0.0049(6) -0.0053(6) -0.0063(6) C39 0.0250(7) 0.0221(7) 0.0182(7) -0.0003(5) -0.0024(6) -0.0079(6) C41 0.0431(10) 0.0300(9) 0.0315(8) -0.0053(7) 0.0004(7) -0.0127(7) C42 0.0441(11) 0.0328(10) 0.0480(11) -0.0002(8) 0.0071(9) -0.0012(8) C43 0.0467(11) 0.0386(11) 0.0537(12) 0.0145(9) 0.0025(9) -0.0032(9) C44 0.0369(10) 0.0490(11) 0.0306(9) 0.0098(8) 0.0007(7) -0.0096(8) C45 0.0308(8) 0.0339(9) 0.0293(8) 0.0021(7) 0.0050(7) -0.0089(7) C46 0.0268(8) 0.0297(8) 0.0243(7) 0.0007(6) -0.0021(6) -0.0064(6) C47 0.0600(12) 0.0356(10) 0.0271(8) -0.0042(7) 0.0105(8) -0.0180(9) C110 0.0317(8) 0.0302(8) 0.0264(8) -0.0009(6) -0.0002(6) -0.0026(7) C210 0.0250(8) 0.0260(8) 0.0295(8) 0.0036(6) 0.0017(6) -0.0066(6) C310 0.0226(7) 0.0249(7) 0.0216(7) -0.0029(6) -0.0010(6) -0.0048(6) 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' Zn Zn -1.5491 0.6778 '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 O11 Zn1 O31 118.72(5) . . ? O11 Zn1 N1 79.38(5) . . ? O11 Zn1 N3 94.69(5) . . ? O21 Zn1 O11 108.51(5) . . ? O21 Zn1 O31 132.68(5) . . ? O21 Zn1 N1 96.93(5) . . ? O21 Zn1 N3 100.54(5) . . ? O31 Zn1 N1 89.18(5) . . ? O31 Zn1 N3 79.23(5) . . ? N3 Zn1 N1 162.53(5) . . ? C110 O11 Zn1 117.58(10) . . ? C210 O21 Zn1 112.95(10) . . ? C310 O31 Zn1 117.12(10) . . ? C11 N1 Zn1 111.14(10) . . ? C11 N1 C19 119.80(13) . . ? C19 N1 Zn1 129.03(10) . . ? C21 N2 C29 117.96(13) . . ? C31 N3 Zn1 111.32(10) . . ? C31 N3 C39 119.05(13) . . ? C39 N3 Zn1 129.49(10) . . ? C45 N41 C41 112.52(13) . . ? C46 N41 C41 122.72(14) . . ? C46 N41 C45 123.07(14) . . ? C46 N42 H42A 116.5(15) . . ? C46 N42 H42B 123.1(14) . . ? H42A N42 H42B 120.3(19) . . ? N1 C11 C12 122.50(15) . . ? N1 C11 C110 116.15(14) . . ? C12 C11 C110 121.32(15) . . ? C11 C12 H12 120.6 . . ? C13 C12 C11 118.90(16) . . ? C13 C12 H12 120.6 . . ? C12 C13 H13 119.9 . . ? C12 C13 C14 120.15(16) . . ? C14 C13 H13 119.9 . . ? C13 C14 C15 123.56(16) . . ? C13 C14 C19 117.80(15) . . ? C15 C14 C19 118.64(16) . . ? C14 C15 H15 119.8 . . ? C16 C15 C14 120.37(16) . . ? C16 C15 H15 119.8 . . ? C15 C16 H16 119.7 . . ? C15 C16 C17 120.52(16) . . ? C17 C16 H16 119.7 . . ? C16 C17 H17 119.5 . . ? C18 C17 C16 121.00(17) . . ? C18 C17 H17 119.5 . . ? C17 C18 H18 120.3 . . ? C17 C18 C19 119.44(16) . . ? C19 C18 H18 120.3 . . ? N1 C19 C14 120.83(15) . . ? N1 C19 C18 119.13(14) . . ? C18 C19 C14 120.03(15) . . ? N2 C21 C22 123.49(15) . . ? N2 C21 C210 117.52(14) . . ? C22 C21 C210 118.95(14) . . ? C21 C22 H22 120.5 . . ? C23 C22 C21 118.96(16) . . ? C23 C22 H22 120.5 . . ? C22 C23 H23 120.1 . . ? C22 C23 C24 119.74(15) . . ? C24 C23 H23 120.1 . . ? C23 C24 C25 123.36(16) . . ? C23 C24 C29 117.52(15) . . ? C25 C24 C29 119.12(16) . . ? C24 C25 H25 119.8 . . ? C26 C25 C24 120.43(16) . . ? C26 C25 H25 119.8 . . ? C25 C26 H26 119.8 . . ? C25 C26 C27 120.45(17) . . ? C27 C26 H26 119.8 . . ? C26 C27 H27 119.8 . . ? C28 C27 C26 120.42(17) . . ? C28 C27 H27 119.8 . . ? C27 C28 H28 119.8 . . ? C27 C28 C29 120.47(16) . . ? C29 C28 H28 119.8 . . ? N2 C29 C24 122.33(15) . . ? N2 C29 C28 118.57(14) . . ? C28 C29 C24 119.10(15) . . ? N3 C31 C32 123.18(14) . . ? N3 C31 C310 115.54(13) . . ? C32 C31 C310 121.24(13) . . ? C31 C32 H32 120.5 . . ? C33 C32 C31 118.98(14) . . ? C33 C32 H32 120.5 . . ? C32 C33 H33 120.3 . . ? C32 C33 C34 119.42(14) . . ? C34 C33 H33 120.3 . . ? C33 C34 C35 123.01(15) . . ? C33 C34 C39 118.45(14) . . ? C39 C34 C35 118.54(15) . . ? C34 C35 H35 119.8 . . ? C36 C35 C34 120.35(15) . . ? C36 C35 H35 119.8 . . ? C35 C36 H36 119.6 . . ? C35 C36 C37 120.79(15) . . ? C37 C36 H36 119.6 . . ? C36 C37 H37 119.8 . . ? C38 C37 C36 120.41(16) . . ? C38 C37 H37 119.8 . . ? C37 C38 H38 120.0 . . ? C37 C38 C39 120.01(15) . . ? C39 C38 H38 120.0 . . ? N3 C39 C34 120.82(14) . . ? N3 C39 C38 119.32(14) . . ? C38 C39 C34 119.85(14) . . ? N41 C41 H41A 109.7 . . ? N41 C41 H41B 109.7 . . ? N41 C41 C42 109.97(14) . . ? H41A C41 H41B 108.2 . . ? C42 C41 H41A 109.7 . . ? C42 C41 H41B 109.7 . . ? C41 C42 H42C 109.4 . . ? C41 C42 H42D 109.4 . . ? C41 C42 C43 111.00(16) . . ? H42C C42 H42D 108.0 . . ? C43 C42 H42C 109.4 . . ? C43 C42 H42D 109.4 . . ? C42 C43 H43A 109.4 . . ? C42 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? C44 C43 C42 111.23(16) . . ? C44 C43 H43A 109.4 . . ? C44 C43 H43B 109.4 . . ? C43 C44 H44A 109.3 . . ? C43 C44 H44B 109.3 . . ? H44A C44 H44B 108.0 . . ? C45 C44 C43 111.61(16) . . ? C45 C44 H44A 109.3 . . ? C45 C44 H44B 109.3 . . ? N41 C45 C44 109.10(14) . . ? N41 C45 H45A 109.9 . . ? N41 C45 H45B 109.9 . . ? C44 C45 H45A 109.9 . . ? C44 C45 H45B 109.9 . . ? H45A C45 H45B 108.3 . . ? N41 C46 C47 120.07(15) . . ? N42 C46 N41 123.31(15) . . ? N42 C46 C47 116.60(15) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? O11 C110 C11 115.67(14) . . ? O12 C110 O11 126.43(16) . . ? O12 C110 C11 117.89(15) . . ? O21 C210 C21 115.85(13) . . ? O22 C210 O21 124.93(15) . . ? O22 C210 C21 119.21(15) . . ? O31 C310 C31 116.64(13) . . ? O32 C310 O31 125.33(14) . . ? O32 C310 C31 118.01(14) . . ? 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 Zn1 O11 2.0150(11) . ? Zn1 O21 1.9780(11) . ? Zn1 O31 2.0179(11) . ? Zn1 N1 2.1478(13) . ? Zn1 N3 2.1463(13) . ? O11 C110 1.271(2) . ? O12 C110 1.227(2) . ? O21 C210 1.278(2) . ? O22 C210 1.233(2) . ? O31 C310 1.2648(19) . ? O32 C310 1.2394(19) . ? N1 C11 1.317(2) . ? N1 C19 1.370(2) . ? N2 C21 1.323(2) . ? N2 C29 1.370(2) . ? N3 C31 1.322(2) . ? N3 C39 1.3706(19) . ? N41 C41 1.475(2) . ? N41 C45 1.472(2) . ? N41 C46 1.321(2) . ? N42 C46 1.308(2) . ? N42 H42A 0.89(2) . ? N42 H42B 0.91(2) . ? C11 C12 1.410(2) . ? C11 C110 1.529(2) . ? C12 H12 0.9300 . ? C12 C13 1.367(3) . ? C13 H13 0.9300 . ? C13 C14 1.405(3) . ? C14 C15 1.420(2) . ? C14 C19 1.420(2) . ? C15 H15 0.9300 . ? C15 C16 1.362(3) . ? C16 H16 0.9300 . ? C16 C17 1.408(3) . ? C17 H17 0.9300 . ? C17 C18 1.373(2) . ? C18 H18 0.9300 . ? C18 C19 1.409(2) . ? C21 C22 1.411(2) . ? C21 C210 1.514(2) . ? C22 H22 0.9300 . ? C22 C23 1.367(3) . ? C23 H23 0.9300 . ? C23 C24 1.409(3) . ? C24 C25 1.419(2) . ? C24 C29 1.419(2) . ? C25 H25 0.9300 . ? C25 C26 1.362(3) . ? C26 H26 0.9300 . ? C26 C27 1.415(3) . ? C27 H27 0.9300 . ? C27 C28 1.367(3) . ? C28 H28 0.9300 . ? C28 C29 1.415(2) . ? C31 C32 1.407(2) . ? C31 C310 1.518(2) . ? C32 H32 0.9300 . ? C32 C33 1.366(2) . ? C33 H33 0.9300 . ? C33 C34 1.410(2) . ? C34 C35 1.419(2) . ? C34 C39 1.419(2) . ? C35 H35 0.9300 . ? C35 C36 1.362(3) . ? C36 H36 0.9300 . ? C36 C37 1.410(2) . ? C37 H37 0.9300 . ? C37 C38 1.368(2) . ? C38 H38 0.9300 . ? C38 C39 1.410(2) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.513(3) . ? C42 H42C 0.9700 . ? C42 H42D 0.9700 . ? C42 C43 1.524(3) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C44 1.518(3) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C45 1.517(3) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.498(2) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? 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 _geom_hbond_publ_flag N42 H42A O32 0.89(2) 1.96(2) 2.8473(18) 175(2) . yes N42 H42B O21 0.91(2) 2.41(2) 3.0342(18) 125.7(16) 1_655 yes N42 H42B N2 0.91(2) 2.14(2) 2.9645(19) 149.2(19) 1_655 yes 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 O11 C110 O12 175.58(15) . . . . ? Zn1 O11 C110 C11 -3.31(19) . . . . ? Zn1 O21 C210 O22 -11.1(2) . . . . ? Zn1 O21 C210 C21 168.12(10) . . . . ? Zn1 O31 C310 O32 177.25(12) . . . . ? Zn1 O31 C310 C31 -4.40(17) . . . . ? Zn1 N1 C11 C12 -178.08(13) . . . . ? Zn1 N1 C11 C110 -0.09(17) . . . . ? Zn1 N1 C19 C14 176.55(11) . . . . ? Zn1 N1 C19 C18 -2.8(2) . . . . ? Zn1 N3 C31 C32 176.46(11) . . . . ? Zn1 N3 C31 C310 -1.43(15) . . . . ? Zn1 N3 C39 C34 -172.85(10) . . . . ? Zn1 N3 C39 C38 5.9(2) . . . . ? N1 C11 C12 C13 1.1(3) . . . . ? N1 C11 C110 O11 2.2(2) . . . . ? N1 C11 C110 O12 -176.78(16) . . . . ? N2 C21 C22 C23 -1.1(3) . . . . ? N2 C21 C210 O21 1.1(2) . . . . ? N2 C21 C210 O22 -179.69(15) . . . . ? N3 C31 C32 C33 -2.7(2) . . . . ? N3 C31 C310 O31 3.90(19) . . . . ? N3 C31 C310 O32 -177.62(13) . . . . ? N41 C41 C42 C43 -55.3(2) . . . . ? C11 N1 C19 C14 -1.1(2) . . . . ? C11 N1 C19 C18 179.52(14) . . . . ? C11 C12 C13 C14 -1.0(3) . . . . ? C12 C11 C110 O11 -179.77(16) . . . . ? C12 C11 C110 O12 1.2(3) . . . . ? C12 C13 C14 C15 179.74(18) . . . . ? C12 C13 C14 C19 -0.1(3) . . . . ? C13 C14 C15 C16 179.60(18) . . . . ? C13 C14 C19 N1 1.2(2) . . . . ? C13 C14 C19 C18 -179.46(15) . . . . ? C14 C15 C16 C17 0.2(3) . . . . ? C15 C14 C19 N1 -178.68(15) . . . . ? C15 C14 C19 C18 0.7(2) . . . . ? C15 C16 C17 C18 0.0(3) . . . . ? C16 C17 C18 C19 0.1(3) . . . . ? C17 C18 C19 N1 178.91(15) . . . . ? C17 C18 C19 C14 -0.5(2) . . . . ? C19 N1 C11 C12 0.0(2) . . . . ? C19 N1 C11 C110 177.96(13) . . . . ? C19 C14 C15 C16 -0.6(3) . . . . ? C21 N2 C29 C24 -0.2(2) . . . . ? C21 N2 C29 C28 178.58(14) . . . . ? C21 C22 C23 C24 0.9(3) . . . . ? C22 C21 C210 O21 -176.59(14) . . . . ? C22 C21 C210 O22 2.7(2) . . . . ? C22 C23 C24 C25 179.71(17) . . . . ? C22 C23 C24 C29 -0.4(3) . . . . ? C23 C24 C25 C26 179.45(18) . . . . ? C23 C24 C29 N2 0.0(2) . . . . ? C23 C24 C29 C28 -178.75(16) . . . . ? C24 C25 C26 C27 -0.5(3) . . . . ? C25 C24 C29 N2 179.93(15) . . . . ? C25 C24 C29 C28 1.2(2) . . . . ? C25 C26 C27 C28 0.9(3) . . . . ? C26 C27 C28 C29 -0.1(3) . . . . ? C27 C28 C29 N2 -179.67(16) . . . . ? C27 C28 C29 C24 -0.9(3) . . . . ? C29 N2 C21 C22 0.7(2) . . . . ? C29 N2 C21 C210 -176.81(13) . . . . ? C29 C24 C25 C26 -0.5(3) . . . . ? C31 N3 C39 C34 2.4(2) . . . . ? C31 N3 C39 C38 -178.86(13) . . . . ? C31 C32 C33 C34 2.2(2) . . . . ? C32 C31 C310 O31 -174.04(13) . . . . ? C32 C31 C310 O32 4.4(2) . . . . ? C32 C33 C34 C35 -178.93(15) . . . . ? C32 C33 C34 C39 0.4(2) . . . . ? C33 C34 C35 C36 -178.03(15) . . . . ? C33 C34 C39 N3 -2.8(2) . . . . ? C33 C34 C39 C38 178.46(14) . . . . ? C34 C35 C36 C37 -1.5(2) . . . . ? C35 C34 C39 N3 176.56(13) . . . . ? C35 C34 C39 C38 -2.2(2) . . . . ? C35 C36 C37 C38 -0.2(3) . . . . ? C36 C37 C38 C39 0.6(2) . . . . ? C37 C38 C39 N3 -178.16(14) . . . . ? C37 C38 C39 C34 0.6(2) . . . . ? C39 N3 C31 C32 0.4(2) . . . . ? C39 N3 C31 C310 -177.52(12) . . . . ? C39 C34 C35 C36 2.6(2) . . . . ? C41 N41 C45 C44 -60.31(18) . . . . ? C41 N41 C46 N42 173.86(16) . . . . ? C41 N41 C46 C47 -7.9(2) . . . . ? C41 C42 C43 C44 52.3(2) . . . . ? C42 C43 C44 C45 -52.9(2) . . . . ? C43 C44 C45 N41 55.9(2) . . . . ? C45 N41 C41 C42 60.53(19) . . . . ? C45 N41 C46 N42 9.8(3) . . . . ? C45 N41 C46 C47 -171.99(16) . . . . ? C46 N41 C41 C42 -105.05(18) . . . . ? C46 N41 C45 C44 105.21(19) . . . . ? C110 C11 C12 C13 -176.80(16) . . . . ? C210 C21 C22 C23 176.41(15) . . . . ? C310 C31 C32 C33 175.03(13) . . . . ?