#------------------------------------------------------------------------------ #$Date: 2020-05-14 06:08:43 +0300 (Thu, 14 May 2020) $ #$Revision: 252047 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240518.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_7240518 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 'C25 H23 N3 O4 Zn, C30 H34 N4 O4 Zn' _chemical_formula_sum 'C55 H57 N7 O8 Zn2' _chemical_formula_weight 1074.81 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-01-22 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-13 deposited with the CCDC. 2020-04-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 109.855(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2457(4) _cell_length_b 35.0251(13) _cell_length_c 14.6211(5) _cell_measurement_reflns_used 8722 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 29.7350 _cell_measurement_theta_min 3.1670 _cell_volume 4935.0(3) _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 0.999 _diffrn_measured_fraction_theta_max 0.873 _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 -20.00 20.00 1.00 132.50 -- -14.36 -99.00-150.00 40 2 \w -10.00 87.00 1.00 132.50 -- 14.52 57.00 90.00 97 3 \w -25.00 1.00 1.00 132.50 -- 14.52 -37.00-150.00 26 4 \w -9.00 47.00 1.00 132.50 -- 14.52 -99.00 -30.00 56 ; _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 -0.0222213000 _diffrn_orient_matrix_UB_12 0.0181302000 _diffrn_orient_matrix_UB_13 -0.0212112000 _diffrn_orient_matrix_UB_21 -0.0701543000 _diffrn_orient_matrix_UB_22 -0.0056262000 _diffrn_orient_matrix_UB_23 -0.0108496000 _diffrn_orient_matrix_UB_31 0.0012309000 _diffrn_orient_matrix_UB_32 0.0070694000 _diffrn_orient_matrix_UB_33 0.0457326000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_unetI/netI 0.0644 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.873 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 29571 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.873 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.436 _diffrn_reflns_theta_min 2.426 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.036 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95766 _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 colourless _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2240 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.424 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 661 _refine_ls_number_reflns 13067 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.998 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0427 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0814 _refine_ls_wR_factor_ref 0.0909 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9183 _reflns_number_total 13067 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 2 _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 7240518 _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 0.903 _shelx_estimated_absorpt_t_min 0.746 _shelx_res_file ; TITL mob824_a.res in P2(1)/c mob824.res created by SHELXL-2018/3 at 09:20:15 on 22-Jan-2020 REM Old TITL Mob824 in P2/c REM SHELXT solution in P2(1)/c: R1 0.114, Rweak 0.009, Alpha 0.041 REM 0.785 for 192 systematic absences, Orientation as input REM Formula found by SHELXT: C55 N7 O8 Zn2 CELL 0.71073 10.2457 35.0251 14.6211 90 109.855 90 ZERR 4 0.0004 0.0013 0.0005 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 220 228 28 32 8 EQIV $1 +X,1.5-Y,-0.5+Z EQIV $2 -X,1-Y,-Z L.S. 10 PLAN 10 SIZE 0.3 0.25 0.1 MPLA N1 C11 C12 C13 C14 C15 C16 C17 C18 C19 MPLA N2 C21 C22 C23 C24 C25 C26 C27 C28 C29 MPLA N4 C41 C42 C43 C44 C45 C46 C47 C48 C49 MPLA N5 C51 C52 C53 C54 C55 C56 C57 C58 C59 MPLA O11 O12 C110 MPLA N1 C11 C12 C13 C14 C15 C16 C17 C18 C19 MPLA O21 O22 C210 MPLA N2 C21 C22 C23 C24 C25 C26 C27 C28 C29 MPLA O41 O42 C410 MPLA N4 C41 C42 C43 C44 C45 C46 C47 C48 C49 MPLA O51 O52 C510 MPLA N5 C51 C52 C53 C54 C55 C56 C57 C58 C59 HTAB N3 O22_$1 HTAB N6 O52_$2 BOND list 4 fmap 2 acta REM REM REM WGHT 0.036700 FVAR 0.26194 ZN1 5 0.939186 0.727051 0.745554 11.00000 0.02456 0.02781 = 0.02226 -0.00665 0.01175 -0.00698 ZN2 5 0.153754 0.537987 0.181619 11.00000 0.01725 0.02782 = 0.02238 -0.00139 0.00317 -0.00030 O51 4 -0.030313 0.515439 0.093939 11.00000 0.01878 0.02953 = 0.02205 -0.00026 0.00557 -0.00235 O11 4 1.072713 0.693193 0.714188 11.00000 0.01913 0.03424 = 0.02802 -0.00575 0.00930 -0.00405 O52 4 -0.202389 0.474140 0.076855 11.00000 0.02092 0.03540 = 0.03329 -0.00706 0.00848 -0.00487 O41 4 0.325488 0.559296 0.281169 11.00000 0.02142 0.04270 = 0.02812 -0.00455 0.00132 -0.00358 O21 4 0.887968 0.738894 0.862043 11.00000 0.03678 0.04542 = 0.03072 -0.01439 0.02151 -0.01850 O12 4 1.084069 0.642135 0.625419 11.00000 0.02642 0.04386 = 0.04076 -0.01494 0.01423 0.00069 N2 3 1.115764 0.762699 0.829107 11.00000 0.02660 0.02473 = 0.02207 -0.00278 0.01123 -0.00499 N1 3 0.813836 0.675218 0.701455 11.00000 0.02246 0.02445 = 0.01862 -0.00014 0.00719 -0.00260 N5 3 0.084823 0.497115 0.283869 11.00000 0.02336 0.02611 = 0.02330 0.00077 0.00845 0.00631 N3 3 0.829221 0.761767 0.630974 11.00000 0.02723 0.02476 = 0.02584 -0.00671 0.01686 -0.00536 N4 3 0.064694 0.583622 0.259767 11.00000 0.02560 0.02626 = 0.02118 -0.00044 0.00394 -0.00413 N6 3 0.160335 0.577868 0.068801 11.00000 0.02024 0.02533 = 0.02633 -0.00323 0.00662 0.00080 O22 4 0.954341 0.769500 1.004343 11.00000 0.06636 0.06943 = 0.03384 -0.02447 0.03640 -0.03602 N7 3 0.266714 0.493503 0.136108 11.00000 0.01715 0.02881 = 0.02401 0.00496 0.00577 0.00202 O42 4 0.414551 0.602530 0.398565 11.00000 0.02995 0.06043 = 0.05083 -0.01908 -0.00635 -0.00838 C510 1 -0.095477 0.491102 0.126104 11.00000 0.01892 0.02664 = 0.02814 -0.00411 0.00964 0.00699 C21 1 1.107861 0.769794 0.915688 11.00000 0.03134 0.02293 = 0.02058 -0.00012 0.01089 -0.00457 C110 1 1.022846 0.663522 0.663867 11.00000 0.02048 0.03165 = 0.02015 -0.00237 0.00551 -0.00110 C11 1 0.873377 0.653750 0.652714 11.00000 0.02151 0.02408 = 0.02039 0.00061 0.00572 0.00083 C29 1 1.231916 0.773940 0.809773 11.00000 0.02450 0.02073 = 0.02554 -0.00146 0.01013 -0.00095 C19 1 0.682051 0.665625 0.698863 11.00000 0.02071 0.02418 = 0.02190 0.00632 0.00546 -0.00016 C51 1 -0.038013 0.482290 0.234823 11.00000 0.02414 0.02220 = 0.02895 -0.00142 0.01121 0.00578 C49 1 -0.067834 0.593475 0.255322 11.00000 0.02796 0.02046 = 0.02191 0.00235 0.00930 0.00027 C14 1 0.609991 0.634257 0.642201 11.00000 0.02043 0.02473 = 0.02447 0.00717 0.00047 -0.00040 C59 1 0.140285 0.488904 0.381819 11.00000 0.03671 0.02564 = 0.02387 0.00060 0.00950 0.01061 C71 1 0.266421 0.455073 0.177989 11.00000 0.02104 0.02821 = 0.02448 0.00279 0.00784 -0.00249 AFIX 23 H71A 2 0.171142 0.447430 0.166387 11.00000 -1.20000 H71B 2 0.312991 0.456414 0.247800 11.00000 -1.20000 AFIX 0 C28 1 1.239949 0.767891 0.716224 11.00000 0.02752 0.03011 = 0.02946 -0.00761 0.01345 -0.00749 AFIX 43 H28 2 1.167743 0.755806 0.668332 11.00000 -1.20000 AFIX 0 C12 1 0.807256 0.622757 0.594463 11.00000 0.02773 0.02378 = 0.03001 -0.00539 0.00600 0.00118 AFIX 43 H12 2 0.853076 0.608679 0.560687 11.00000 -1.20000 AFIX 0 C24 1 1.344146 0.792070 0.882270 11.00000 0.02131 0.02049 = 0.03078 -0.00189 0.00596 0.00063 C18 1 0.618030 0.687459 0.752863 11.00000 0.02716 0.02828 = 0.03131 0.00386 0.01385 -0.00067 AFIX 43 H18 2 0.664845 0.707955 0.790137 11.00000 -1.20000 AFIX 0 C210 1 0.972803 0.758625 0.929473 11.00000 0.04177 0.03385 = 0.02719 -0.00549 0.01982 -0.01330 C41 1 0.169952 0.597614 0.332412 11.00000 0.03117 0.02489 = 0.02353 0.00192 0.00343 -0.00326 C22 1 1.215203 0.787161 0.991455 11.00000 0.03613 0.02626 = 0.01774 0.00046 0.00563 0.00072 AFIX 43 H22 2 1.205769 0.791530 1.051640 11.00000 -1.20000 AFIX 0 C48 1 -0.183379 0.578632 0.179413 11.00000 0.02615 0.02672 = 0.02937 -0.00144 0.00905 0.00022 AFIX 43 H48 2 -0.169599 0.563436 0.131330 11.00000 -1.20000 AFIX 0 C15 1 0.474702 0.625880 0.641974 11.00000 0.02041 0.03695 = 0.03301 0.01269 -0.00074 -0.00696 AFIX 43 H15 2 0.426027 0.605473 0.605356 11.00000 -1.20000 AFIX 0 C72 1 0.336753 0.424705 0.136636 11.00000 0.02638 0.03030 = 0.03153 0.00501 0.01085 0.00588 AFIX 23 H72A 2 0.338422 0.400708 0.170132 11.00000 -1.20000 H72B 2 0.284407 0.420918 0.068242 11.00000 -1.20000 AFIX 0 C43 1 0.024068 0.631673 0.401447 11.00000 0.04837 0.02906 = 0.02396 -0.00417 0.01174 -0.00040 AFIX 43 H43 2 0.012203 0.647667 0.448789 11.00000 -1.20000 AFIX 0 C13 1 0.675682 0.613563 0.587982 11.00000 0.02777 0.02404 = 0.03083 -0.00250 -0.00105 -0.00271 AFIX 43 H13 2 0.629390 0.593681 0.547871 11.00000 -1.20000 AFIX 0 C35 1 0.676194 0.756779 0.597271 11.00000 0.02649 0.03746 = 0.03264 0.00368 0.01009 -0.00817 AFIX 23 H35A 2 0.642837 0.763562 0.649779 11.00000 -1.20000 H35B 2 0.654364 0.730083 0.581835 11.00000 -1.20000 AFIX 0 C23 1 1.332681 0.797377 0.974712 11.00000 0.02654 0.02844 = 0.02749 -0.00352 -0.00010 0.00015 AFIX 43 H23 2 1.406254 0.807969 1.024635 11.00000 -1.20000 AFIX 0 C65 1 0.024504 0.594757 0.013519 11.00000 0.02309 0.03674 = 0.03563 0.00791 0.00639 0.00301 AFIX 23 H65A 2 -0.006241 0.610294 0.057245 11.00000 -1.20000 H65B 2 -0.042379 0.574327 -0.010332 11.00000 -1.20000 AFIX 0 C44 1 -0.092293 0.617642 0.325693 11.00000 0.03877 0.02320 = 0.02292 0.00273 0.01173 0.00005 C54 1 0.066221 0.467222 0.429196 11.00000 0.04738 0.02421 = 0.03128 0.00405 0.01907 0.01024 C410 1 0.316512 0.585952 0.338087 11.00000 0.02879 0.03690 = 0.02642 0.00056 -0.00163 -0.00664 C42 1 0.153160 0.621624 0.404545 11.00000 0.04018 0.02933 = 0.02751 -0.00547 0.00061 -0.00515 AFIX 43 H42 2 0.230505 0.630603 0.454328 11.00000 -1.20000 AFIX 0 C73 1 0.483917 0.436625 0.148403 11.00000 0.02637 0.03904 = 0.04558 0.01605 0.01807 0.01138 AFIX 23 H73A 2 0.539145 0.437760 0.216946 11.00000 -1.20000 H73B 2 0.525443 0.417931 0.117706 11.00000 -1.20000 AFIX 0 C27 1 1.354134 0.779886 0.696798 11.00000 0.03915 0.03412 = 0.03825 -0.00687 0.02519 -0.00782 AFIX 43 H27 2 1.359269 0.775787 0.635267 11.00000 -1.20000 AFIX 0 C64 1 0.025423 0.619177 -0.071967 11.00000 0.03520 0.04293 = 0.03539 0.01205 0.00709 0.00208 AFIX 23 H64A 2 -0.065215 0.630736 -0.101649 11.00000 -1.20000 H64B 2 0.043760 0.603141 -0.120325 11.00000 -1.20000 AFIX 0 C47 1 -0.315257 0.586706 0.177017 11.00000 0.02612 0.03142 = 0.03956 0.00005 0.00900 0.00007 AFIX 43 H47 2 -0.390440 0.576853 0.126979 11.00000 -1.20000 AFIX 0 C17 1 0.487102 0.678425 0.750281 11.00000 0.02878 0.04406 = 0.03554 0.01312 0.01590 0.00533 AFIX 43 H17 2 0.445015 0.692981 0.785657 11.00000 -1.20000 AFIX 0 C75 1 0.409954 0.504724 0.144233 11.00000 0.02128 0.03275 = 0.04784 0.01363 0.01405 0.00051 AFIX 23 H75A 2 0.463949 0.508672 0.212269 11.00000 -1.20000 H75B 2 0.406449 0.528805 0.110718 11.00000 -1.20000 AFIX 0 C52 1 -0.114759 0.459221 0.276486 11.00000 0.03170 0.02827 = 0.04025 0.00026 0.01729 0.00153 AFIX 43 H52 2 -0.199308 0.448865 0.238333 11.00000 -1.20000 AFIX 0 C33 1 0.637825 0.822621 0.525943 11.00000 0.03878 0.03169 = 0.04046 -0.00195 0.01451 0.00091 AFIX 23 H33A 2 0.594641 0.837005 0.466635 11.00000 -1.20000 H33B 2 0.603933 0.832546 0.575643 11.00000 -1.20000 AFIX 0 C16 1 0.415045 0.647303 0.694630 11.00000 0.01765 0.05063 = 0.03627 0.02014 0.00480 -0.00166 AFIX 43 H16 2 0.326218 0.641391 0.693926 11.00000 -1.20000 AFIX 0 C26 1 1.464513 0.798345 0.767773 11.00000 0.03105 0.03121 = 0.05885 -0.00808 0.02667 -0.01029 AFIX 43 H26 2 1.541068 0.806527 0.752591 11.00000 -1.20000 AFIX 0 C63 1 0.135262 0.650482 -0.040394 11.00000 0.05256 0.03137 = 0.04311 0.00921 0.01995 0.00143 AFIX 23 H63A 2 0.109825 0.668895 0.000185 11.00000 -1.20000 H63B 2 0.141243 0.663718 -0.097113 11.00000 -1.20000 AFIX 0 C53 1 -0.063023 0.452267 0.374029 11.00000 0.05149 0.02806 = 0.04634 0.00858 0.03010 0.00238 AFIX 43 H53 2 -0.113365 0.437688 0.403584 11.00000 -1.20000 AFIX 0 C31 1 0.864602 0.802753 0.647242 11.00000 0.02919 0.02617 = 0.05501 -0.00778 0.01058 -0.00430 AFIX 23 H31A 2 0.964305 0.805743 0.665336 11.00000 -1.20000 H31B 2 0.837751 0.811819 0.700989 11.00000 -1.20000 AFIX 0 C45 1 -0.229873 0.625022 0.320137 11.00000 0.04756 0.03091 = 0.03632 -0.00068 0.02202 0.00627 AFIX 43 H45 2 -0.246190 0.640776 0.366313 11.00000 -1.20000 AFIX 0 C25 1 1.459873 0.804252 0.857958 11.00000 0.02402 0.03231 = 0.04559 -0.00859 0.01128 -0.00498 AFIX 43 H25 2 1.533460 0.816441 0.904470 11.00000 -1.20000 AFIX 0 C46 1 -0.339265 0.609572 0.248616 11.00000 0.03361 0.03510 = 0.04784 0.00226 0.02105 0.00648 AFIX 43 H46 2 -0.429420 0.614106 0.247085 11.00000 -1.20000 AFIX 0 C58 1 0.274905 0.502154 0.434927 11.00000 0.03873 0.03791 = 0.02788 0.00086 0.00281 0.00549 AFIX 43 H58 2 0.324554 0.516263 0.403935 11.00000 -1.20000 AFIX 0 C32 1 0.793689 0.827057 0.558211 11.00000 0.03928 0.02178 = 0.06342 0.00222 0.01890 -0.00528 AFIX 23 H32A 2 0.818086 0.853650 0.573208 11.00000 -1.20000 H32B 2 0.825976 0.819505 0.505719 11.00000 -1.20000 AFIX 0 C34 1 0.600253 0.780843 0.508412 11.00000 0.03452 0.03312 = 0.03827 0.00374 0.00487 -0.00838 AFIX 23 H34A 2 0.623990 0.771917 0.453240 11.00000 -1.20000 H34B 2 0.500943 0.777826 0.492829 11.00000 -1.20000 AFIX 0 C55 1 0.128815 0.460299 0.531144 11.00000 0.07822 0.03217 = 0.03428 0.00984 0.02665 0.01496 AFIX 43 H55 2 0.080239 0.446825 0.564069 11.00000 -1.20000 AFIX 0 C74 1 0.482813 0.475373 0.102269 11.00000 0.02948 0.04264 = 0.05470 0.01949 0.02365 0.00952 AFIX 23 H74A 2 0.435717 0.473498 0.032600 11.00000 -1.20000 H74B 2 0.577462 0.483531 0.113489 11.00000 -1.20000 AFIX 0 C61 1 0.266322 0.608437 0.099763 11.00000 0.02691 0.03214 = 0.03889 0.00099 0.00453 -0.00553 AFIX 23 H61A 2 0.356179 0.596897 0.132531 11.00000 -1.20000 H61B 2 0.244760 0.624825 0.146188 11.00000 -1.20000 AFIX 0 C62 1 0.275320 0.632627 0.016247 11.00000 0.03739 0.03730 = 0.05236 0.00440 0.01751 -0.00864 AFIX 23 H62A 2 0.305994 0.616891 -0.027164 11.00000 -1.20000 H62B 2 0.343393 0.652680 0.041442 11.00000 -1.20000 AFIX 0 C56 1 0.258135 0.473200 0.580052 11.00000 0.07870 0.04559 = 0.02406 0.00340 0.00515 0.01285 AFIX 43 H56 2 0.298298 0.468089 0.646137 11.00000 -1.20000 AFIX 0 C57 1 0.332477 0.494181 0.532438 11.00000 0.05541 0.04635 = 0.03140 0.00278 -0.00016 0.00853 AFIX 43 H57 2 0.421463 0.502770 0.567130 11.00000 -1.20000 AFIX 0 H3 2 0.859820 0.754420 0.586964 11.00000 0.02392 H6 2 0.181291 0.565601 0.031215 11.00000 0.01822 H7 2 0.219615 0.493267 0.078098 11.00000 0.03033 HKLF 4 REM mob824_a.res in P2(1)/c REM wR2 = 0.0909, GooF = S = 0.998, Restrained GooF = 0.998 for all data REM R1 = 0.0427 for 9183 Fo > 4sig(Fo) and 0.0736 for all 13067 data REM 661 parameters refined using 0 restraints END WGHT 0.0367 0.0000 REM Highest difference peak 0.424, deepest hole -0.371, 1-sigma level 0.064 Q1 1 1.0401 0.7658 0.9212 11.00000 0.05 0.42 Q2 1 0.8780 0.7240 0.7826 11.00000 0.05 0.39 Q3 1 0.9100 0.6947 0.7404 11.00000 0.05 0.34 Q4 1 0.0549 0.5385 0.1845 11.00000 0.05 0.34 Q5 1 0.7563 0.6685 0.7038 11.00000 0.05 0.33 Q6 1 0.2553 0.5380 0.1840 11.00000 0.05 0.33 Q7 1 0.5430 0.6321 0.6402 11.00000 0.05 0.32 Q8 1 0.0876 0.5385 0.2106 11.00000 0.05 0.32 Q9 1 1.2547 0.7642 0.7643 11.00000 0.05 0.32 Q10 1 0.7986 0.7394 0.8604 11.00000 0.05 0.31 ; _shelx_res_checksum 48557 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.93919(2) 0.72705(2) 0.74555(2) 0.02390(7) Uani 1 1 d . . . . . Zn2 Zn 0.15375(2) 0.53799(2) 0.18162(2) 0.02340(7) Uani 1 1 d . . . . . O51 O -0.03031(13) 0.51544(4) 0.09394(9) 0.0238(3) Uani 1 1 d . . . . . O11 O 1.07271(14) 0.69319(5) 0.71419(9) 0.0268(3) Uani 1 1 d . . . . . O52 O -0.20239(14) 0.47414(5) 0.07685(10) 0.0301(4) Uani 1 1 d . . . . . O41 O 0.32549(14) 0.55930(5) 0.28117(10) 0.0326(4) Uani 1 1 d . . . . . O21 O 0.88797(16) 0.73889(5) 0.86204(10) 0.0351(4) Uani 1 1 d . . . . . O12 O 1.08407(15) 0.64214(5) 0.62542(10) 0.0363(4) Uani 1 1 d . . . . . N2 N 1.11576(17) 0.76270(5) 0.82911(11) 0.0237(4) Uani 1 1 d . . . . . N1 N 0.81384(17) 0.67522(5) 0.70146(11) 0.0218(4) Uani 1 1 d . . . . . N5 N 0.08482(17) 0.49711(5) 0.28387(11) 0.0241(4) Uani 1 1 d . . . . . N3 N 0.82922(18) 0.76177(6) 0.63097(12) 0.0239(4) Uani 1 1 d . . . . . N4 N 0.06469(17) 0.58362(6) 0.25977(11) 0.0254(4) Uani 1 1 d . . . . . N6 N 0.16034(17) 0.57787(6) 0.06880(12) 0.0243(4) Uani 1 1 d . . . . . O22 O 0.95434(19) 0.76950(6) 1.00434(11) 0.0516(6) Uani 1 1 d . . . . . N7 N 0.26671(17) 0.49350(6) 0.13611(13) 0.0236(4) Uani 1 1 d . . . . . O42 O 0.41455(17) 0.60253(6) 0.39856(12) 0.0522(5) Uani 1 1 d . . . . . C510 C -0.0955(2) 0.49110(7) 0.12610(14) 0.0241(5) Uani 1 1 d . . . . . C21 C 1.1079(2) 0.76979(6) 0.91569(14) 0.0244(5) Uani 1 1 d . . . . . C110 C 1.0228(2) 0.66352(7) 0.66387(13) 0.0244(5) Uani 1 1 d . . . . . C11 C 0.8734(2) 0.65375(7) 0.65271(13) 0.0224(4) Uani 1 1 d . . . . . C29 C 1.2319(2) 0.77394(6) 0.80977(14) 0.0232(4) Uani 1 1 d . . . . . C19 C 0.6821(2) 0.66563(7) 0.69886(13) 0.0227(5) Uani 1 1 d . . . . . C51 C -0.0380(2) 0.48229(7) 0.23482(14) 0.0245(5) Uani 1 1 d . . . . . C49 C -0.0678(2) 0.59348(6) 0.25532(13) 0.0232(5) Uani 1 1 d . . . . . C14 C 0.6100(2) 0.63426(7) 0.64220(14) 0.0250(5) Uani 1 1 d . . . . . C59 C 0.1403(2) 0.48890(7) 0.38182(14) 0.0289(5) Uani 1 1 d . . . . . C71 C 0.2664(2) 0.45507(7) 0.17799(14) 0.0246(5) Uani 1 1 d . . . . . H71A H 0.171142 0.447430 0.166387 0.029 Uiso 1 1 calc R . . . . H71B H 0.312991 0.456414 0.247800 0.029 Uiso 1 1 calc R . . . . C28 C 1.2399(2) 0.76789(7) 0.71622(14) 0.0281(5) Uani 1 1 d . . . . . H28 H 1.167743 0.755806 0.668332 0.034 Uiso 1 1 calc R . . . . C12 C 0.8073(2) 0.62276(7) 0.59446(14) 0.0282(5) Uani 1 1 d . . . . . H12 H 0.853076 0.608679 0.560687 0.034 Uiso 1 1 calc R . . . . C24 C 1.3441(2) 0.79207(6) 0.88227(14) 0.0249(5) Uani 1 1 d . . . . . C18 C 0.6180(2) 0.68746(7) 0.75286(15) 0.0279(5) Uani 1 1 d . . . . . H18 H 0.664845 0.707955 0.790137 0.034 Uiso 1 1 calc R . . . . C210 C 0.9728(2) 0.75863(7) 0.92947(15) 0.0322(5) Uani 1 1 d . . . . . C41 C 0.1700(2) 0.59761(7) 0.33241(14) 0.0280(5) Uani 1 1 d . . . . . C22 C 1.2152(2) 0.78716(7) 0.99146(14) 0.0276(5) Uani 1 1 d . . . . . H22 H 1.205769 0.791530 1.051640 0.033 Uiso 1 1 calc R . . . . C48 C -0.1834(2) 0.57863(7) 0.17941(14) 0.0275(5) Uani 1 1 d . . . . . H48 H -0.169599 0.563436 0.131330 0.033 Uiso 1 1 calc R . . . . C15 C 0.4747(2) 0.62588(8) 0.64197(15) 0.0326(6) Uani 1 1 d . . . . . H15 H 0.426027 0.605473 0.605356 0.039 Uiso 1 1 calc R . . . . C72 C 0.3368(2) 0.42471(7) 0.13664(15) 0.0291(5) Uani 1 1 d . . . . . H72A H 0.338422 0.400708 0.170132 0.035 Uiso 1 1 calc R . . . . H72B H 0.284407 0.420918 0.068242 0.035 Uiso 1 1 calc R . . . . C43 C 0.0241(2) 0.63167(7) 0.40145(15) 0.0339(6) Uani 1 1 d . . . . . H43 H 0.012203 0.647667 0.448789 0.041 Uiso 1 1 calc R . . . . C13 C 0.6757(2) 0.61356(7) 0.58798(15) 0.0304(5) Uani 1 1 d . . . . . H13 H 0.629390 0.593681 0.547871 0.036 Uiso 1 1 calc R . . . . C35 C 0.6762(2) 0.75678(8) 0.59727(15) 0.0322(5) Uani 1 1 d . . . . . H35A H 0.642837 0.763562 0.649779 0.039 Uiso 1 1 calc R . . . . H35B H 0.654364 0.730083 0.581835 0.039 Uiso 1 1 calc R . . . . C23 C 1.3327(2) 0.79738(7) 0.97471(14) 0.0299(5) Uani 1 1 d . . . . . H23 H 1.406254 0.807969 1.024635 0.036 Uiso 1 1 calc R . . . . C65 C 0.0245(2) 0.59476(7) 0.01352(15) 0.0327(5) Uani 1 1 d . . . . . H65A H -0.006241 0.610294 0.057245 0.039 Uiso 1 1 calc R . . . . H65B H -0.042379 0.574327 -0.010332 0.039 Uiso 1 1 calc R . . . . C44 C -0.0923(2) 0.61764(7) 0.32569(14) 0.0280(5) Uani 1 1 d . . . . . C54 C 0.0662(3) 0.46722(7) 0.42920(15) 0.0328(5) Uani 1 1 d . . . . . C410 C 0.3165(2) 0.58595(8) 0.33809(15) 0.0335(6) Uani 1 1 d . . . . . C42 C 0.1532(2) 0.62162(7) 0.40455(15) 0.0351(6) Uani 1 1 d . . . . . H42 H 0.230505 0.630603 0.454328 0.042 Uiso 1 1 calc R . . . . C73 C 0.4839(2) 0.43662(8) 0.14840(17) 0.0355(6) Uani 1 1 d . . . . . H73A H 0.539145 0.437760 0.216946 0.043 Uiso 1 1 calc R . . . . H73B H 0.525443 0.417931 0.117706 0.043 Uiso 1 1 calc R . . . . C27 C 1.3541(2) 0.77989(7) 0.69680(16) 0.0341(6) Uani 1 1 d . . . . . H27 H 1.359269 0.775787 0.635267 0.041 Uiso 1 1 calc R . . . . C64 C 0.0254(2) 0.61918(8) -0.07197(16) 0.0391(6) Uani 1 1 d . . . . . H64A H -0.065215 0.630736 -0.101649 0.047 Uiso 1 1 calc R . . . . H64B H 0.043760 0.603141 -0.120325 0.047 Uiso 1 1 calc R . . . . C47 C -0.3153(2) 0.58671(7) 0.17702(16) 0.0329(5) Uani 1 1 d . . . . . H47 H -0.390440 0.576853 0.126979 0.039 Uiso 1 1 calc R . . . . C17 C 0.4871(2) 0.67843(8) 0.75028(16) 0.0349(6) Uani 1 1 d . . . . . H17 H 0.445015 0.692981 0.785657 0.042 Uiso 1 1 calc R . . . . C75 C 0.4100(2) 0.50472(7) 0.14423(17) 0.0334(6) Uani 1 1 d . . . . . H75A H 0.463949 0.508672 0.212269 0.040 Uiso 1 1 calc R . . . . H75B H 0.406449 0.528805 0.110718 0.040 Uiso 1 1 calc R . . . . C52 C -0.1148(2) 0.45922(7) 0.27649(16) 0.0321(5) Uani 1 1 d . . . . . H52 H -0.199308 0.448865 0.238333 0.039 Uiso 1 1 calc R . . . . C33 C 0.6378(2) 0.82262(7) 0.52594(17) 0.0367(6) Uani 1 1 d . . . . . H33A H 0.594641 0.837005 0.466635 0.044 Uiso 1 1 calc R . . . . H33B H 0.603933 0.832546 0.575643 0.044 Uiso 1 1 calc R . . . . C16 C 0.4150(2) 0.64730(8) 0.69463(15) 0.0360(6) Uani 1 1 d . . . . . H16 H 0.326218 0.641391 0.693926 0.043 Uiso 1 1 calc R . . . . C26 C 1.4645(2) 0.79834(7) 0.76777(17) 0.0375(6) Uani 1 1 d . . . . . H26 H 1.541068 0.806527 0.752591 0.045 Uiso 1 1 calc R . . . . C63 C 0.1353(3) 0.65048(8) -0.04039(17) 0.0414(6) Uani 1 1 d . . . . . H63A H 0.109825 0.668895 0.000185 0.050 Uiso 1 1 calc R . . . . H63B H 0.141243 0.663718 -0.097113 0.050 Uiso 1 1 calc R . . . . C53 C -0.0630(3) 0.45227(7) 0.37403(17) 0.0385(6) Uani 1 1 d . . . . . H53 H -0.113365 0.437688 0.403584 0.046 Uiso 1 1 calc R . . . . C31 C 0.8646(2) 0.80275(7) 0.64724(18) 0.0377(6) Uani 1 1 d . . . . . H31A H 0.964305 0.805743 0.665336 0.045 Uiso 1 1 calc R . . . . H31B H 0.837751 0.811819 0.700989 0.045 Uiso 1 1 calc R . . . . C45 C -0.2299(3) 0.62502(7) 0.32014(16) 0.0363(6) Uani 1 1 d . . . . . H45 H -0.246190 0.640776 0.366313 0.044 Uiso 1 1 calc R . . . . C25 C 1.4599(2) 0.80425(7) 0.85796(17) 0.0341(6) Uani 1 1 d . . . . . H25 H 1.533460 0.816441 0.904470 0.041 Uiso 1 1 calc R . . . . C46 C -0.3393(2) 0.60957(8) 0.24862(17) 0.0370(6) Uani 1 1 d . . . . . H46 H -0.429420 0.614106 0.247085 0.044 Uiso 1 1 calc R . . . . C58 C 0.2749(2) 0.50215(8) 0.43493(15) 0.0370(6) Uani 1 1 d . . . . . H58 H 0.324554 0.516263 0.403935 0.044 Uiso 1 1 calc R . . . . C32 C 0.7937(2) 0.82706(7) 0.55821(18) 0.0411(6) Uani 1 1 d . . . . . H32A H 0.818086 0.853650 0.573208 0.049 Uiso 1 1 calc R . . . . H32B H 0.825976 0.819505 0.505719 0.049 Uiso 1 1 calc R . . . . C34 C 0.6003(2) 0.78084(7) 0.50841(16) 0.0372(6) Uani 1 1 d . . . . . H34A H 0.623990 0.771917 0.453240 0.045 Uiso 1 1 calc R . . . . H34B H 0.500943 0.777826 0.492829 0.045 Uiso 1 1 calc R . . . . C55 C 0.1288(3) 0.46030(8) 0.53114(17) 0.0463(7) Uani 1 1 d . . . . . H55 H 0.080239 0.446825 0.564069 0.056 Uiso 1 1 calc R . . . . C74 C 0.4828(2) 0.47537(8) 0.10227(18) 0.0399(6) Uani 1 1 d . . . . . H74A H 0.435717 0.473498 0.032600 0.048 Uiso 1 1 calc R . . . . H74B H 0.577462 0.483531 0.113489 0.048 Uiso 1 1 calc R . . . . C61 C 0.2663(2) 0.60844(7) 0.09976(16) 0.0343(6) Uani 1 1 d . . . . . H61A H 0.356179 0.596897 0.132531 0.041 Uiso 1 1 calc R . . . . H61B H 0.244760 0.624825 0.146188 0.041 Uiso 1 1 calc R . . . . C62 C 0.2753(2) 0.63263(8) 0.01625(17) 0.0418(6) Uani 1 1 d . . . . . H62A H 0.305994 0.616891 -0.027164 0.050 Uiso 1 1 calc R . . . . H62B H 0.343393 0.652680 0.041442 0.050 Uiso 1 1 calc R . . . . C56 C 0.2581(3) 0.47320(9) 0.58005(17) 0.0526(8) Uani 1 1 d . . . . . H56 H 0.298298 0.468089 0.646137 0.063 Uiso 1 1 calc R . . . . C57 C 0.3325(3) 0.49418(9) 0.53244(16) 0.0482(7) Uani 1 1 d . . . . . H57 H 0.421463 0.502770 0.567130 0.058 Uiso 1 1 calc R . . . . H3 H 0.860(2) 0.7544(7) 0.5870(15) 0.024(6) Uiso 1 1 d . . . . . H6 H 0.181(2) 0.5656(7) 0.0312(14) 0.018(6) Uiso 1 1 d . . . . . H7 H 0.220(2) 0.4933(7) 0.0781(15) 0.030(7) 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 0.02456(13) 0.02781(15) 0.02226(12) -0.00665(11) 0.01175(9) -0.00698(11) Zn2 0.01725(11) 0.02782(14) 0.02238(12) -0.00139(11) 0.00317(9) -0.00030(11) O51 0.0188(7) 0.0295(9) 0.0220(7) -0.0003(6) 0.0056(5) -0.0024(7) O11 0.0191(7) 0.0342(10) 0.0280(7) -0.0057(7) 0.0093(6) -0.0040(7) O52 0.0209(7) 0.0354(10) 0.0333(8) -0.0071(7) 0.0085(6) -0.0049(7) O41 0.0214(8) 0.0427(11) 0.0281(7) -0.0045(8) 0.0013(6) -0.0036(7) O21 0.0368(9) 0.0454(11) 0.0307(8) -0.0144(8) 0.0215(7) -0.0185(8) O12 0.0264(8) 0.0439(11) 0.0408(9) -0.0149(8) 0.0142(7) 0.0007(8) N2 0.0266(9) 0.0247(10) 0.0221(8) -0.0028(8) 0.0112(7) -0.0050(8) N1 0.0225(8) 0.0245(10) 0.0186(8) -0.0001(7) 0.0072(6) -0.0026(8) N5 0.0234(9) 0.0261(10) 0.0233(8) 0.0008(8) 0.0084(7) 0.0063(8) N3 0.0272(9) 0.0248(10) 0.0258(9) -0.0067(8) 0.0169(7) -0.0054(8) N4 0.0256(9) 0.0263(10) 0.0212(8) -0.0004(8) 0.0039(7) -0.0041(8) N6 0.0202(9) 0.0253(11) 0.0263(9) -0.0032(8) 0.0066(7) 0.0008(8) O22 0.0664(12) 0.0694(15) 0.0338(9) -0.0245(9) 0.0364(8) -0.0360(11) N7 0.0171(8) 0.0288(11) 0.0240(9) 0.0050(8) 0.0058(7) 0.0020(8) O42 0.0300(9) 0.0604(14) 0.0508(10) -0.0191(10) -0.0063(8) -0.0084(9) C510 0.0189(10) 0.0266(12) 0.0281(10) -0.0041(10) 0.0096(8) 0.0070(9) C21 0.0313(11) 0.0229(12) 0.0206(10) -0.0001(9) 0.0109(8) -0.0046(10) C110 0.0205(10) 0.0316(13) 0.0201(10) -0.0024(9) 0.0055(8) -0.0011(10) C11 0.0215(10) 0.0241(12) 0.0204(9) 0.0006(9) 0.0057(8) 0.0008(9) C29 0.0245(10) 0.0207(11) 0.0255(10) -0.0015(9) 0.0101(8) -0.0010(9) C19 0.0207(10) 0.0242(12) 0.0219(10) 0.0063(9) 0.0055(8) -0.0002(9) C51 0.0241(11) 0.0222(12) 0.0290(10) -0.0014(9) 0.0112(8) 0.0058(9) C49 0.0280(11) 0.0205(11) 0.0219(10) 0.0024(9) 0.0093(8) 0.0003(9) C14 0.0204(10) 0.0247(12) 0.0245(10) 0.0072(9) 0.0005(8) -0.0004(9) C59 0.0367(12) 0.0256(13) 0.0239(10) 0.0006(10) 0.0095(9) 0.0106(11) C71 0.0210(10) 0.0282(13) 0.0245(10) 0.0028(9) 0.0078(8) -0.0025(9) C28 0.0275(11) 0.0301(13) 0.0295(11) -0.0076(10) 0.0134(9) -0.0075(10) C12 0.0277(11) 0.0238(12) 0.0300(11) -0.0054(10) 0.0060(9) 0.0012(10) C24 0.0213(10) 0.0205(11) 0.0308(11) -0.0019(9) 0.0060(8) 0.0006(9) C18 0.0272(11) 0.0283(13) 0.0313(11) 0.0039(10) 0.0138(9) -0.0007(10) C210 0.0418(13) 0.0339(14) 0.0272(11) -0.0055(10) 0.0198(10) -0.0133(12) C41 0.0312(12) 0.0249(12) 0.0235(10) 0.0019(9) 0.0034(8) -0.0033(10) C22 0.0361(12) 0.0263(12) 0.0177(9) 0.0005(9) 0.0056(8) 0.0007(11) C48 0.0262(11) 0.0267(13) 0.0294(11) -0.0014(10) 0.0090(8) 0.0002(10) C15 0.0204(11) 0.0369(14) 0.0330(11) 0.0127(11) -0.0007(9) -0.0070(10) C72 0.0264(11) 0.0303(13) 0.0315(11) 0.0050(10) 0.0108(9) 0.0059(10) C43 0.0484(15) 0.0291(14) 0.0240(11) -0.0042(10) 0.0117(10) -0.0004(12) C13 0.0278(11) 0.0240(12) 0.0308(11) -0.0025(10) -0.0010(9) -0.0027(10) C35 0.0265(11) 0.0375(15) 0.0326(11) 0.0037(11) 0.0101(9) -0.0082(11) C23 0.0265(11) 0.0284(13) 0.0275(11) -0.0035(10) -0.0001(9) 0.0002(10) C65 0.0231(11) 0.0367(15) 0.0356(12) 0.0079(11) 0.0064(9) 0.0030(11) C44 0.0388(13) 0.0232(12) 0.0229(10) 0.0027(9) 0.0117(9) 0.0001(11) C54 0.0474(14) 0.0242(13) 0.0313(11) 0.0041(10) 0.0191(10) 0.0102(12) C410 0.0288(12) 0.0369(14) 0.0264(11) 0.0006(11) -0.0016(9) -0.0066(11) C42 0.0402(14) 0.0293(14) 0.0275(11) -0.0055(10) 0.0006(9) -0.0052(12) C73 0.0264(12) 0.0390(15) 0.0456(13) 0.0160(12) 0.0181(10) 0.0114(11) C27 0.0391(13) 0.0341(15) 0.0383(12) -0.0069(11) 0.0252(10) -0.0078(12) C64 0.0352(13) 0.0429(16) 0.0354(12) 0.0121(12) 0.0071(10) 0.0021(12) C47 0.0261(11) 0.0314(14) 0.0396(12) 0.0001(11) 0.0090(9) 0.0001(11) C17 0.0288(12) 0.0441(16) 0.0355(12) 0.0131(12) 0.0159(9) 0.0053(12) C75 0.0213(11) 0.0328(14) 0.0478(13) 0.0136(12) 0.0141(10) 0.0005(10) C52 0.0317(12) 0.0283(13) 0.0403(12) 0.0003(11) 0.0173(10) 0.0015(11) C33 0.0388(13) 0.0317(14) 0.0405(13) -0.0020(12) 0.0145(10) 0.0009(12) C16 0.0176(10) 0.0506(17) 0.0363(12) 0.0201(12) 0.0048(9) -0.0017(11) C26 0.0310(12) 0.0312(14) 0.0589(15) -0.0081(13) 0.0267(11) -0.0103(11) C63 0.0526(16) 0.0314(15) 0.0431(13) 0.0092(12) 0.0200(12) 0.0014(13) C53 0.0515(15) 0.0281(14) 0.0463(14) 0.0086(12) 0.0301(12) 0.0024(12) C31 0.0292(12) 0.0262(13) 0.0550(14) -0.0078(12) 0.0106(11) -0.0043(11) C45 0.0476(15) 0.0309(14) 0.0363(12) -0.0007(11) 0.0220(11) 0.0063(12) C25 0.0240(11) 0.0323(14) 0.0456(13) -0.0086(12) 0.0113(10) -0.0050(11) C46 0.0336(13) 0.0351(15) 0.0478(14) 0.0023(12) 0.0210(11) 0.0065(12) C58 0.0387(13) 0.0379(15) 0.0279(11) 0.0009(11) 0.0028(10) 0.0055(12) C32 0.0393(14) 0.0218(13) 0.0634(16) 0.0022(13) 0.0189(12) -0.0053(11) C34 0.0345(13) 0.0331(14) 0.0383(12) 0.0037(11) 0.0049(10) -0.0084(11) C55 0.078(2) 0.0322(15) 0.0343(13) 0.0098(12) 0.0267(13) 0.0150(15) C74 0.0295(12) 0.0426(16) 0.0547(15) 0.0195(13) 0.0236(11) 0.0095(12) C61 0.0269(12) 0.0321(14) 0.0389(12) 0.0010(11) 0.0045(9) -0.0055(11) C62 0.0374(14) 0.0373(16) 0.0524(15) 0.0044(13) 0.0175(11) -0.0086(13) C56 0.079(2) 0.0456(18) 0.0241(12) 0.0034(12) 0.0052(13) 0.0129(17) C57 0.0554(17) 0.0464(18) 0.0314(13) 0.0028(13) -0.0002(11) 0.0085(15) 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 O11 Zn1 O21 136.71(7) . . ? O11 Zn1 N2 88.04(6) . . ? O11 Zn1 N1 79.48(6) . . ? O11 Zn1 N3 113.22(7) . . ? O21 Zn1 N2 79.17(6) . . ? O21 Zn1 N1 97.24(6) . . ? O21 Zn1 N3 109.98(7) . . ? N1 Zn1 N2 157.63(6) . . ? N3 Zn1 N2 103.63(7) . . ? N3 Zn1 N1 98.35(7) . . ? O51 Zn2 N5 75.56(6) . . ? O51 Zn2 N4 98.13(6) . . ? O51 Zn2 N6 91.84(6) . . ? O51 Zn2 N7 90.28(6) . . ? O41 Zn2 O51 172.98(6) . . ? O41 Zn2 N5 98.29(6) . . ? O41 Zn2 N4 77.39(6) . . ? O41 Zn2 N6 93.76(7) . . ? O41 Zn2 N7 93.54(7) . . ? N4 Zn2 N5 81.54(6) . . ? N6 Zn2 N5 165.21(6) . . ? N6 Zn2 N4 92.84(7) . . ? N7 Zn2 N5 93.70(7) . . ? N7 Zn2 N4 168.94(6) . . ? N7 Zn2 N6 94.07(7) . . ? C510 O51 Zn2 121.13(12) . . ? C110 O11 Zn1 116.68(13) . . ? C410 O41 Zn2 120.38(14) . . ? C210 O21 Zn1 117.82(14) . . ? C21 N2 Zn1 109.48(13) . . ? C21 N2 C29 118.96(17) . . ? C29 N2 Zn1 131.10(13) . . ? C11 N1 Zn1 107.39(13) . . ? C11 N1 C19 118.31(18) . . ? C19 N1 Zn1 132.88(15) . . ? C51 N5 Zn2 109.31(13) . . ? C51 N5 C59 117.44(19) . . ? C59 N5 Zn2 132.99(15) . . ? C35 N3 Zn1 115.03(14) . . ? C31 N3 Zn1 113.83(13) . . ? C31 N3 C35 109.92(19) . . ? C49 N4 Zn2 133.84(13) . . ? C41 N4 Zn2 107.46(14) . . ? C41 N4 C49 117.72(19) . . ? C65 N6 Zn2 113.93(14) . . ? C65 N6 C61 109.55(19) . . ? C61 N6 Zn2 116.07(13) . . ? C71 N7 Zn2 116.68(13) . . ? C71 N7 C75 110.41(17) . . ? C75 N7 Zn2 113.58(15) . . ? O51 C510 C51 117.17(18) . . ? O52 C510 O51 125.44(19) . . ? O52 C510 C51 117.4(2) . . ? N2 C21 C210 115.80(17) . . ? N2 C21 C22 123.4(2) . . ? C22 C21 C210 120.77(18) . . ? O11 C110 C11 115.85(18) . . ? O12 C110 O11 126.43(19) . . ? O12 C110 C11 117.7(2) . . ? N1 C11 C110 116.53(18) . . ? N1 C11 C12 123.50(19) . . ? C12 C11 C110 119.95(19) . . ? N2 C29 C28 119.75(18) . . ? N2 C29 C24 120.89(18) . . ? C28 C29 C24 119.35(19) . . ? N1 C19 C14 120.92(19) . . ? N1 C19 C18 119.30(19) . . ? C18 C19 C14 119.78(19) . . ? N5 C51 C510 116.34(19) . . ? N5 C51 C52 124.08(19) . . ? C52 C51 C510 119.57(19) . . ? N4 C49 C48 119.43(19) . . ? N4 C49 C44 121.87(18) . . ? C48 C49 C44 118.70(19) . . ? C15 C14 C19 118.4(2) . . ? C13 C14 C19 118.32(19) . . ? C13 C14 C15 123.3(2) . . ? N5 C59 C54 121.4(2) . . ? N5 C59 C58 118.9(2) . . ? C54 C59 C58 119.7(2) . . ? N7 C71 C72 113.83(17) . . ? C27 C28 C29 119.49(19) . . ? C13 C12 C11 119.3(2) . . ? C23 C24 C29 117.7(2) . . ? C23 C24 C25 123.48(19) . . ? C25 C24 C29 118.83(19) . . ? C17 C18 C19 119.9(2) . . ? O21 C210 C21 116.79(18) . . ? O22 C210 O21 125.8(2) . . ? O22 C210 C21 117.43(19) . . ? N4 C41 C410 117.5(2) . . ? N4 C41 C42 123.4(2) . . ? C42 C41 C410 119.15(19) . . ? C23 C22 C21 118.47(19) . . ? C47 C48 C49 119.9(2) . . ? C16 C15 C14 120.8(2) . . ? C73 C72 C71 110.5(2) . . ? C42 C43 C44 119.4(2) . . ? C12 C13 C14 119.6(2) . . ? N3 C35 C34 113.20(19) . . ? C22 C23 C24 120.48(19) . . ? N6 C65 C64 114.13(19) . . ? C43 C44 C49 117.8(2) . . ? C45 C44 C49 119.2(2) . . ? C45 C44 C43 122.9(2) . . ? C59 C54 C55 118.5(2) . . ? C53 C54 C59 118.7(2) . . ? C53 C54 C55 122.7(2) . . ? O41 C410 C41 116.55(18) . . ? O42 C410 O41 126.2(2) . . ? O42 C410 C41 117.2(2) . . ? C43 C42 C41 119.9(2) . . ? C74 C73 C72 109.84(19) . . ? C28 C27 C26 121.4(2) . . ? C65 C64 C63 111.48(18) . . ? C48 C47 C46 121.3(2) . . ? C18 C17 C16 120.8(2) . . ? N7 C75 C74 113.4(2) . . ? C53 C52 C51 118.7(2) . . ? C32 C33 C34 109.5(2) . . ? C15 C16 C17 120.4(2) . . ? C25 C26 C27 120.3(2) . . ? C64 C63 C62 109.3(2) . . ? C52 C53 C54 119.5(2) . . ? N3 C31 C32 112.73(19) . . ? C46 C45 C44 121.3(2) . . ? C26 C25 C24 120.6(2) . . ? C45 C46 C47 119.6(2) . . ? C57 C58 C59 119.9(3) . . ? C33 C32 C31 110.9(2) . . ? C33 C34 C35 111.35(19) . . ? C56 C55 C54 120.5(3) . . ? C73 C74 C75 110.95(19) . . ? N6 C61 C62 113.38(18) . . ? C61 C62 C63 111.3(2) . . ? C55 C56 C57 120.8(2) . . ? C58 C57 C56 120.5(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 Zn1 O11 1.9785(15) . ? Zn1 O21 1.9888(14) . ? Zn1 N2 2.1962(17) . ? Zn1 N1 2.1906(18) . ? Zn1 N3 2.0670(18) . ? Zn2 O51 2.0449(13) . ? Zn2 O41 2.0080(14) . ? Zn2 N5 2.3453(18) . ? Zn2 N4 2.3241(19) . ? Zn2 N6 2.1799(18) . ? Zn2 N7 2.1755(19) . ? O51 C510 1.268(3) . ? O11 C110 1.276(3) . ? O52 C510 1.239(2) . ? O41 C410 1.275(3) . ? O21 C210 1.274(3) . ? O12 C110 1.229(3) . ? N2 C21 1.319(2) . ? N2 C29 1.371(3) . ? N1 C11 1.319(3) . ? N1 C19 1.379(2) . ? N5 C51 1.325(3) . ? N5 C59 1.380(2) . ? N3 C35 1.486(3) . ? N3 C31 1.480(3) . ? N4 C49 1.381(3) . ? N4 C41 1.324(3) . ? N6 C65 1.475(3) . ? N6 C61 1.482(3) . ? O22 C210 1.233(2) . ? N7 C71 1.479(3) . ? N7 C75 1.485(3) . ? O42 C410 1.235(3) . ? C510 C51 1.527(3) . ? C21 C210 1.516(3) . ? C21 C22 1.407(3) . ? C110 C11 1.523(3) . ? C11 C12 1.404(3) . ? C29 C28 1.414(3) . ? C29 C24 1.422(3) . ? C19 C14 1.422(3) . ? C19 C18 1.411(3) . ? C51 C52 1.403(3) . ? C49 C48 1.418(3) . ? C49 C44 1.419(3) . ? C14 C15 1.416(3) . ? C14 C13 1.403(3) . ? C59 C54 1.410(3) . ? C59 C58 1.412(3) . ? C71 C72 1.521(3) . ? C28 C27 1.361(3) . ? C12 C13 1.358(3) . ? C24 C23 1.408(3) . ? C24 C25 1.414(3) . ? C18 C17 1.366(3) . ? C41 C410 1.531(3) . ? C41 C42 1.404(3) . ? C22 C23 1.355(3) . ? C48 C47 1.369(3) . ? C15 C16 1.360(3) . ? C72 C73 1.517(3) . ? C43 C44 1.412(3) . ? C43 C42 1.354(3) . ? C35 C34 1.522(3) . ? C65 C64 1.517(3) . ? C44 C45 1.408(3) . ? C54 C53 1.397(3) . ? C54 C55 1.429(3) . ? C73 C74 1.514(3) . ? C27 C26 1.406(3) . ? C64 C63 1.526(4) . ? C47 C46 1.405(3) . ? C17 C16 1.410(4) . ? C75 C74 1.517(3) . ? C52 C53 1.364(3) . ? C33 C32 1.512(3) . ? C33 C34 1.513(3) . ? C26 C25 1.351(3) . ? C63 C62 1.526(3) . ? C31 C32 1.518(3) . ? C45 C46 1.359(3) . ? C58 C57 1.374(3) . ? C55 C56 1.352(4) . ? C61 C62 1.515(3) . ? C56 C57 1.402(4) . ? 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 N3 H3 O22 0.85(2) 1.97(2) 2.808(2) 169(2) 4_575 yes N6 H6 O52 0.78(2) 2.17(2) 2.943(3) 169(2) 3_565 yes