#------------------------------------------------------------------------------ #$Date: 2016-05-06 03:38:49 +0300 (Fri, 06 May 2016) $ #$Revision: 182627 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/19/1541917.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_1541917 loop_ _publ_author_name 'Chandrasekhar, Pujari' 'Mukhopadhyay, Arindam' 'Savitha, Govardhan' 'Moorthy, Jarugu Narasimha' _publ_section_title ; Remarkably selective and enantiodifferentiating sensing of histidine by a fluorescent homochiral Zn-MOF based on pyrene-tetralactic acid ; _journal_issue 5 _journal_name_full 'Chem. Sci.' _journal_page_first 3085 _journal_paper_doi 10.1039/C5SC03839A _journal_volume 7 _journal_year 2016 _chemical_absolute_configuration R _chemical_formula_moiety 'C92 H81 O20 Zn2, C2 H8 N' _chemical_formula_sum 'C92 H89 N O20 Zn2' _chemical_formula_weight 1659.38 _chemical_name_common 'Pyrene tetralactic acid' _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'I 2y' _space_group_name_H-M_alt 'I 1 2 1' _symmetry_space_group_name_Hall 'I 2y' _symmetry_space_group_name_H-M 'I 1 2 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-10-09 deposited with the CCDC. 2016-01-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.287(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.9677(16) _cell_length_b 19.9186(17) _cell_length_c 31.739(3) _cell_measurement_reflns_used 0 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 11940.3(18) _computing_cell_refinement 'Bruker SAINT' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0833 _diffrn_reflns_av_unetI/netI 0.1983 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 51614 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.374 _diffrn_reflns_theta_min 2.031 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.452 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.923 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 3472 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.425 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.064 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.07(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.801 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1026 _refine_ls_number_reflns 21469 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.801 _refine_ls_R_factor_all 0.2034 _refine_ls_R_factor_gt 0.0871 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1378P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2191 _refine_ls_wR_factor_ref 0.2596 _reflns_Friedel_coverage 0.946 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 6810 _reflns_number_total 21469 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL shelx New: I2 CELL 0.71073 18.9677 19.9186 31.7390 90.000 95.287 90.000 ZERR 4.00 0.0016 0.0017 0.0030 0.000 0.004 0.000 LATT -2 SYMM - X, Y, - Z SFAC C H N O ZN UNIT 368 356 4 80 8 MERG 2 TWIN BASF 0.07205 EADP O16 O17 O18 C95 C96 C97 FMAP 2 PLAN 20 ACTA BOND $H CONF WGHT 0.13780 L.S. 15 FVAR 0.62828 ZN1 5 0.358194 -0.141028 0.408499 11.00000 0.07353 0.08972 = 0.09202 0.02503 0.03183 0.00421 ZN2 5 1.143896 0.088912 0.174783 11.00000 0.31365 0.39770 = 0.24887 0.08990 0.14146 0.15322 O1 4 0.425820 -0.177610 0.332332 11.00000 0.10387 0.26660 = 0.08902 0.04244 0.02535 0.01920 O2 4 0.462544 -0.158694 0.395747 11.00000 0.13696 0.08736 = 0.15537 0.01919 0.05358 -0.00600 O3 4 0.560741 -0.185200 0.313684 11.00000 0.07779 0.05285 = 0.16158 0.02906 0.03113 -0.00849 O4 4 0.238348 0.271258 0.037174 11.00000 0.09711 0.13990 = 0.09787 0.02183 -0.00334 0.03809 O5 4 0.167176 0.260041 0.089642 11.00000 0.09509 0.13940 = 0.11179 -0.01676 0.03591 -0.02085 O6 4 0.292248 0.149099 0.050810 11.00000 0.08499 0.09938 = 0.07923 -0.00903 -0.00395 0.00939 O7 4 0.882798 0.399171 -0.035131 11.00000 0.12037 0.11657 = 0.11641 0.00495 0.03369 -0.02517 O8 4 0.778038 0.445182 -0.031488 11.00000 0.15336 0.07358 = 0.10881 0.02996 0.02089 0.01193 O9 4 0.819163 0.478383 0.054366 11.00000 0.20720 0.12724 = 0.08509 -0.01536 0.02122 -0.10310 O10 4 1.148396 0.094433 0.235384 11.00000 0.13817 0.18132 = 0.20282 0.06367 0.07735 0.04746 O11 4 1.113041 0.199637 0.242616 11.00000 0.14334 0.19875 = 0.17122 0.09306 0.07306 0.04018 O12 4 1.075951 0.183007 0.324228 11.00000 0.07510 0.15932 = 0.13116 0.06516 0.02026 0.01260 O13 4 0.309799 -0.081153 0.369197 11.00000 0.08326 0.15996 = 0.09846 -0.00054 0.00085 0.02301 O14 4 0.208668 -0.136815 0.378761 11.00000 0.11923 0.11655 = 0.20232 0.00502 -0.01833 0.02370 O15 4 0.125157 -0.042188 0.333025 11.00000 0.12019 0.10193 = 0.08390 -0.01498 0.03831 0.03870 O16 4 0.228009 0.473865 0.313751 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 O17 4 0.284482 0.553977 0.346142 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 O18 4 0.095239 0.525390 0.318563 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 O19 4 1.141889 0.182356 0.162927 11.00000 0.20427 0.04235 = 0.16984 0.03024 0.08403 0.02491 O20 4 1.071903 0.079760 0.163181 11.00000 0.17960 0.46527 = 0.62771 -0.09889 0.15739 -0.06466 C1 1 0.469614 -0.173672 0.360212 11.00000 0.14606 0.15015 = 0.06524 0.03440 -0.00009 -0.03342 C2 1 0.544050 -0.201313 0.355405 11.00000 0.06981 0.07780 = 0.15832 0.03397 0.07719 0.01560 AFIX 13 H2 2 0.578593 -0.180777 0.376406 11.00000 -1.20000 AFIX 0 C3 1 0.548403 -0.279431 0.358443 11.00000 0.13162 0.11204 = 0.17460 0.04776 0.04426 -0.06517 AFIX 137 H3A 2 0.596114 -0.293646 0.355668 11.00000 -1.50000 H3B 2 0.517308 -0.298972 0.336186 11.00000 -1.50000 H3C 2 0.534464 -0.293727 0.385345 11.00000 -1.50000 AFIX 0 C4 1 0.590410 -0.126036 0.306727 11.00000 0.05520 0.08098 = 0.12470 0.05983 0.01742 0.00807 C5 1 0.582319 -0.067881 0.330978 11.00000 0.07313 0.04445 = 0.08084 0.02264 0.02024 -0.00208 AFIX 43 H5 2 0.556787 -0.069377 0.354609 11.00000 -1.20000 AFIX 0 C6 1 0.612245 -0.009522 0.319462 11.00000 0.08177 0.04946 = 0.07215 0.00188 0.00316 0.00425 C7 1 0.648496 -0.006977 0.282990 11.00000 0.05189 0.04779 = 0.07385 0.02639 -0.00478 0.01290 C8 1 0.655096 -0.063660 0.257291 11.00000 0.08462 0.02759 = 0.08509 0.02921 0.00838 0.00702 C9 1 0.623094 -0.119583 0.268538 11.00000 0.07225 0.06856 = 0.11587 -0.00760 0.01687 -0.00189 AFIX 43 H9 2 0.622165 -0.156279 0.250379 11.00000 -1.20000 AFIX 0 C10 1 0.611578 0.053694 0.346679 11.00000 0.15791 0.09640 = 0.09411 0.00625 0.03942 0.03257 AFIX 137 H10A 2 0.658848 0.063497 0.358543 11.00000 -1.50000 H10B 2 0.581694 0.046571 0.369088 11.00000 -1.50000 H10C 2 0.593772 0.090739 0.329509 11.00000 -1.50000 AFIX 0 C11 1 0.693501 -0.063651 0.218177 11.00000 0.14228 0.05236 = 0.05905 0.00519 0.00739 -0.01274 AFIX 137 H11A 2 0.690128 -0.107317 0.205348 11.00000 -1.50000 H11B 2 0.742392 -0.052697 0.225470 11.00000 -1.50000 H11C 2 0.672625 -0.030934 0.198617 11.00000 -1.50000 AFIX 0 C12 1 1.131006 0.149272 0.259888 11.00000 0.14821 0.11845 = 0.15147 0.02549 0.06745 0.02282 C13 1 1.127801 0.140407 0.305259 11.00000 0.09113 0.20901 = 0.17922 0.08696 0.04598 0.04399 AFIX 13 H13 2 1.118947 0.093121 0.311478 11.00000 -1.20000 AFIX 0 C14 1 1.200082 0.160972 0.325577 11.00000 0.09743 0.15935 = 0.21587 0.05583 -0.02219 0.01467 AFIX 137 H14A 2 1.233462 0.125611 0.322141 11.00000 -1.50000 H14B 2 1.197299 0.169238 0.355176 11.00000 -1.50000 H14C 2 1.215235 0.201085 0.312275 11.00000 -1.50000 AFIX 0 C15 1 1.006363 0.162613 0.310873 11.00000 0.04343 0.17682 = 0.07658 0.05872 -0.01724 -0.04416 C16 1 0.990053 0.110255 0.284844 11.00000 0.08662 0.14249 = 0.08841 0.06967 0.03368 0.05010 AFIX 43 H16 2 1.026547 0.084993 0.275209 11.00000 -1.20000 AFIX 0 C17 1 0.919487 0.092620 0.271789 11.00000 0.07386 0.07373 = 0.07588 0.03471 0.01471 0.00450 C18 1 0.867780 0.137556 0.287424 11.00000 0.05591 0.09915 = 0.07256 0.04856 0.01478 0.03110 C19 1 0.884356 0.192138 0.313487 11.00000 0.08678 0.08574 = 0.03909 -0.00284 -0.00037 -0.04583 C20 1 0.954717 0.202505 0.324825 11.00000 0.02775 0.14526 = 0.06725 0.01994 -0.00090 -0.02602 AFIX 43 H20 2 0.968015 0.238138 0.342759 11.00000 -1.20000 AFIX 0 C21 1 0.901254 0.035612 0.240111 11.00000 0.13839 0.10686 = 0.09122 -0.02370 0.02891 0.00354 AFIX 137 H21A 2 0.850909 0.029019 0.236867 11.00000 -1.50000 H21B 2 0.924035 -0.004996 0.250399 11.00000 -1.50000 H21C 2 0.917412 0.047158 0.213254 11.00000 -1.50000 AFIX 0 C22 1 0.827964 0.233492 0.327264 11.00000 0.05223 0.06704 = 0.09490 -0.03591 0.02013 -0.00788 AFIX 137 H22A 2 0.845877 0.259957 0.351172 11.00000 -1.50000 H22B 2 0.790306 0.205271 0.335141 11.00000 -1.50000 H22C 2 0.810353 0.262643 0.304607 11.00000 -1.50000 AFIX 0 C23 1 0.837752 0.433357 -0.017279 11.00000 0.13028 0.20174 = 0.07605 -0.05549 0.04771 -0.08676 C24 1 0.870992 0.465276 0.024218 11.00000 0.12659 0.22239 = 0.10194 -0.01874 0.04386 -0.08704 AFIX 13 H24 2 0.909819 0.437460 0.037072 11.00000 -1.20000 AFIX 0 C25 1 0.783482 0.423976 0.073098 11.00000 0.11619 0.07631 = 0.06915 0.00748 -0.00523 -0.04497 C26 1 0.792261 0.362992 0.059198 11.00000 0.06878 0.09505 = 0.09329 0.08343 0.01965 -0.00149 AFIX 43 H26 2 0.822345 0.354158 0.038331 11.00000 -1.20000 AFIX 0 C27 1 0.752388 0.308815 0.078045 11.00000 0.06118 0.06606 = 0.06484 -0.00275 -0.02630 0.00312 C28 1 0.709003 0.325025 0.109928 11.00000 0.06590 0.02048 = 0.05810 -0.01191 0.00097 0.00091 C29 1 0.703937 0.390874 0.121857 11.00000 0.04205 0.09707 = 0.07274 0.02459 0.00367 -0.01076 C30 1 0.743066 0.436076 0.103301 11.00000 0.10915 0.07378 = 0.04916 -0.02451 0.00170 -0.00333 AFIX 43 H30 2 0.741284 0.480154 0.112808 11.00000 -1.20000 AFIX 0 C31 1 0.758920 0.233921 0.063848 11.00000 0.12384 0.10035 = 0.13836 -0.01201 0.05449 0.03248 AFIX 137 H31A 2 0.751372 0.204778 0.087100 11.00000 -1.50000 H31B 2 0.805347 0.226289 0.055062 11.00000 -1.50000 H31C 2 0.724045 0.224801 0.040681 11.00000 -1.50000 AFIX 0 C32 1 0.662142 0.410547 0.159001 11.00000 0.12553 0.05882 = 0.07145 -0.01089 0.02446 -0.00310 AFIX 137 H32A 2 0.668866 0.457468 0.165008 11.00000 -1.50000 H32B 2 0.678620 0.384729 0.183492 11.00000 -1.50000 H32C 2 0.612733 0.401780 0.151794 11.00000 -1.50000 AFIX 0 C33 1 0.209600 0.239549 0.063310 11.00000 0.09747 0.06132 = 0.06825 0.01925 0.00448 0.00400 C34 1 0.229865 0.167742 0.068982 11.00000 0.04262 0.13106 = 0.09086 -0.01696 -0.00620 -0.01317 AFIX 13 H34 2 0.234460 0.156502 0.099171 11.00000 -1.20000 AFIX 0 C35 1 0.175035 0.121686 0.045394 11.00000 0.09568 0.23246 = 0.17619 -0.08291 0.01473 -0.02844 AFIX 137 H35A 2 0.128850 0.132057 0.053675 11.00000 -1.50000 H35B 2 0.186328 0.075752 0.052238 11.00000 -1.50000 H35C 2 0.175518 0.128346 0.015465 11.00000 -1.50000 AFIX 0 C36 1 0.358280 0.164271 0.071402 11.00000 0.05725 0.08096 = 0.05219 0.01169 -0.00284 -0.01159 C37 1 0.413530 0.138260 0.057090 11.00000 0.08139 0.06307 = 0.08838 -0.02315 0.01834 -0.00791 AFIX 43 H37 2 0.408403 0.111389 0.033040 11.00000 -1.20000 AFIX 0 C38 1 0.479661 0.149688 0.076842 11.00000 0.05833 0.03860 = 0.08554 -0.00383 -0.00075 -0.00228 C39 1 0.486283 0.194609 0.110839 11.00000 0.04515 0.03797 = 0.06862 0.01778 -0.01279 -0.01293 C40 1 0.426721 0.221884 0.125945 11.00000 0.06462 0.06632 = 0.05568 0.00309 -0.00132 0.01038 C41 1 0.360822 0.205638 0.106255 11.00000 0.04523 0.12411 = 0.08480 0.02018 0.01728 0.01611 AFIX 43 H41 2 0.319603 0.222117 0.116232 11.00000 -1.20000 AFIX 0 C42 1 0.543908 0.117503 0.059221 11.00000 0.10294 0.10754 = 0.12088 -0.05835 0.02428 -0.00389 AFIX 137 H42A 2 0.575998 0.101451 0.082171 11.00000 -1.50000 H42B 2 0.567425 0.150216 0.043267 11.00000 -1.50000 H42C 2 0.528667 0.080619 0.041154 11.00000 -1.50000 AFIX 0 C43 1 0.434341 0.271436 0.165902 11.00000 0.08756 0.06298 = 0.09127 -0.01954 -0.00136 0.02418 AFIX 137 H43A 2 0.401311 0.307794 0.161270 11.00000 -1.50000 H43B 2 0.481654 0.288979 0.169499 11.00000 -1.50000 H43C 2 0.424621 0.247210 0.190867 11.00000 -1.50000 AFIX 0 C44 1 0.686213 0.059593 0.269329 11.00000 0.08461 0.01698 = 0.07387 0.01486 -0.00624 -0.00575 C45 1 0.753552 0.073119 0.285519 11.00000 0.05086 0.04642 = 0.05534 0.02360 -0.01560 -0.01232 AFIX 43 H45 2 0.774434 0.047839 0.307940 11.00000 -1.20000 AFIX 0 C46 1 0.790467 0.123892 0.268796 11.00000 0.05639 0.04311 = 0.06026 -0.00306 -0.00204 0.01241 C47 1 0.762702 0.165071 0.235379 11.00000 0.05674 0.05359 = 0.05198 0.01768 0.00516 0.02413 C48 1 0.800852 0.213415 0.215238 11.00000 0.06138 0.06621 = 0.04232 0.00837 -0.01969 0.01176 AFIX 43 H48 2 0.848056 0.220545 0.224875 11.00000 -1.20000 AFIX 0 C49 1 0.772726 0.249513 0.183035 11.00000 0.07548 0.03514 = 0.06300 0.00248 0.00584 0.00142 AFIX 43 H49 2 0.799440 0.282904 0.171593 11.00000 -1.20000 AFIX 0 C50 1 0.700102 0.237449 0.165258 11.00000 0.04497 0.02353 = 0.05637 0.00109 -0.00345 -0.00841 C51 1 0.669252 0.273656 0.128714 11.00000 0.06561 0.02030 = 0.06342 0.01770 -0.00009 0.01040 C52 1 0.600659 0.258685 0.114467 11.00000 0.06143 0.04995 = 0.05398 0.00909 -0.01364 0.00309 AFIX 43 H52 2 0.579650 0.283539 0.091886 11.00000 -1.20000 AFIX 0 C53 1 0.558911 0.207288 0.131964 11.00000 0.05561 0.03341 = 0.06778 -0.00624 0.00253 0.00226 C54 1 0.587975 0.173687 0.166559 11.00000 0.06741 0.04393 = 0.04532 -0.01520 -0.00297 0.00312 C55 1 0.551803 0.122201 0.185598 11.00000 0.07257 0.04235 = 0.06030 0.02539 -0.03117 -0.01456 AFIX 43 H55 2 0.505461 0.112841 0.175073 11.00000 -1.20000 AFIX 0 C56 1 0.580918 0.085623 0.218404 11.00000 0.07393 0.02598 = 0.07430 -0.01775 0.01248 -0.00877 AFIX 43 H56 2 0.554434 0.052393 0.230185 11.00000 -1.20000 AFIX 0 C57 1 0.653644 0.097856 0.235506 11.00000 0.06388 0.02632 = 0.06887 0.01560 0.01706 -0.00013 C58 1 0.691135 0.146674 0.219601 11.00000 0.04846 0.04207 = 0.05730 0.00004 0.00087 0.01698 C59 1 0.659631 0.188834 0.183559 11.00000 0.05856 0.04310 = 0.04889 -0.00616 -0.01352 -0.01237 C60 1 0.243632 -0.093090 0.360054 11.00000 0.15155 0.13010 = 0.13480 -0.03373 0.06495 -0.03708 C61 1 0.204349 -0.039942 0.329476 11.00000 0.19116 0.09840 = 0.07812 0.05797 -0.00333 0.04479 AFIX 13 H61 2 0.223516 0.005329 0.334543 11.00000 -1.20000 AFIX 0 C62 1 0.214755 -0.064979 0.283926 11.00000 0.25220 0.36516 = 0.06606 -0.02183 0.04252 0.15469 AFIX 137 H62A 2 0.263330 -0.059112 0.278490 11.00000 -1.50000 H62B 2 0.184864 -0.039576 0.263724 11.00000 -1.50000 H62C 2 0.202479 -0.111667 0.281514 11.00000 -1.50000 AFIX 0 C63 1 0.107543 -0.005663 0.367587 11.00000 0.09261 0.04496 = 0.09133 0.00595 0.02352 0.00889 C64 1 0.155092 0.017579 0.399274 11.00000 0.08503 0.03717 = 0.10184 0.01600 0.03328 0.00958 AFIX 43 H64 2 0.203360 0.009517 0.399103 11.00000 -1.20000 AFIX 0 C65 1 0.127549 0.054858 0.432755 11.00000 0.11384 0.03905 = 0.08382 -0.01206 0.02028 -0.00906 C66 1 0.055331 0.067269 0.431852 11.00000 0.04542 0.02904 = 0.07325 0.01303 0.01799 0.01204 C67 1 0.008245 0.040851 0.398059 11.00000 0.10701 0.01461 = 0.06866 -0.01850 0.00990 -0.00048 C68 1 0.034596 0.003160 0.368446 11.00000 0.10475 0.05312 = 0.06286 0.00318 0.01130 0.01429 AFIX 43 H68 2 0.003785 -0.017634 0.347985 11.00000 -1.20000 AFIX 0 C69 1 0.000000 0.072104 0.500000 10.50000 0.07086 0.01491 = 0.05969 0.00000 0.00544 0.00000 AFIX 43 H69 2 0.000001 0.025414 0.500000 10.50000 -1.20000 AFIX 0 C70 1 0.026071 0.106775 0.466731 11.00000 0.05257 0.05003 = 0.08186 -0.00212 0.00803 -0.01036 C71 1 -0.069333 0.056089 0.397266 11.00000 0.10497 0.06107 = 0.04894 -0.00321 0.00268 0.02384 AFIX 137 H71A 2 -0.091824 0.047999 0.369382 11.00000 -1.50000 H71B 2 -0.075605 0.102275 0.404718 11.00000 -1.50000 H71C 2 -0.090207 0.027743 0.417190 11.00000 -1.50000 AFIX 0 C72 1 0.182299 0.084597 0.468209 11.00000 0.10382 0.09935 = 0.08995 -0.03231 -0.00081 -0.00029 AFIX 137 H72A 2 0.157327 0.107519 0.488904 11.00000 -1.50000 H72B 2 0.213077 0.115604 0.455735 11.00000 -1.50000 H72C 2 0.209867 0.048797 0.481599 11.00000 -1.50000 AFIX 0 C73 1 0.027022 0.179955 0.466302 11.00000 0.04874 0.02197 = 0.06329 -0.00278 0.01189 -0.00178 C74 1 0.000000 0.211609 0.500000 10.50000 0.05133 0.03518 = 0.07712 0.00000 0.00065 0.00000 C75 1 0.000000 0.283470 0.500000 10.50000 0.03899 0.02371 = 0.06829 0.00000 -0.00375 0.00000 C76 1 0.023981 0.321392 0.464992 11.00000 0.05779 0.03898 = 0.04995 -0.01051 -0.00238 0.00099 C77 1 0.047853 0.280014 0.431847 11.00000 0.05920 0.04682 = 0.06678 0.00528 -0.00215 0.00444 AFIX 43 H77 2 0.063653 0.302130 0.408685 11.00000 -1.20000 AFIX 0 C78 1 0.049425 0.214715 0.431213 11.00000 0.06827 0.03903 = 0.06834 -0.00354 0.00353 0.00624 AFIX 43 H78 2 0.064867 0.191663 0.408297 11.00000 -1.20000 AFIX 0 C79 1 0.000000 0.420748 0.500000 10.50000 0.07265 AFIX 43 H79 2 0.000000 0.467438 0.499999 10.50000 -1.20000 AFIX 0 C80 1 0.022949 0.391396 0.465682 11.00000 0.07141 0.03621 = 0.06688 -0.00403 0.01760 0.00960 C81 1 0.043171 0.426166 0.428202 11.00000 0.08814 0.03476 = 0.07079 -0.00640 0.01264 0.00379 C82 1 -0.003081 0.434871 0.392333 11.00000 0.07714 0.04980 = 0.07957 0.00861 -0.00270 0.02287 C83 1 0.014897 0.463668 0.354650 11.00000 0.11977 0.06127 = 0.09023 0.02760 0.04105 -0.00482 AFIX 43 H83 2 -0.015191 0.460327 0.329893 11.00000 -1.20000 AFIX 0 C84 1 0.075660 0.495658 0.355220 11.00000 0.12304 0.04734 = 0.08762 0.03909 0.06300 0.02726 C85 1 0.124096 0.494017 0.391391 11.00000 0.13540 0.05859 = 0.11959 0.02871 0.06504 -0.00981 AFIX 43 H85 2 0.167729 0.515031 0.390551 11.00000 -1.20000 AFIX 0 C86 1 0.109307 0.462611 0.427762 11.00000 0.07744 0.03425 = 0.09829 -0.00876 0.01869 -0.00850 C87 1 0.161386 0.456475 0.469603 11.00000 0.11635 0.09199 = 0.13897 0.01149 0.03319 -0.02430 AFIX 137 H87A 2 0.204538 0.480056 0.465942 11.00000 -1.50000 H87B 2 0.171710 0.410003 0.475324 11.00000 -1.50000 H87C 2 0.139450 0.475649 0.492884 11.00000 -1.50000 AFIX 0 C88 1 -0.075901 0.402237 0.393270 11.00000 0.10959 0.14903 = 0.11781 0.06655 -0.03750 -0.03252 AFIX 137 H88A 2 -0.110548 0.428184 0.376375 11.00000 -1.50000 H88B 2 -0.088271 0.400542 0.421907 11.00000 -1.50000 H88C 2 -0.074595 0.357500 0.382117 11.00000 -1.50000 AFIX 0 C94 1 0.897692 0.538869 0.015762 11.00000 0.20672 0.23217 = 0.14641 -0.02845 0.07061 -0.17390 AFIX 137 H94A 2 0.902454 0.544408 -0.013888 11.00000 -1.50000 H94B 2 0.942745 0.546050 0.031501 11.00000 -1.50000 H94C 2 0.864081 0.570810 0.024540 11.00000 -1.50000 AFIX 0 C95 1 0.150810 0.605227 0.277436 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 AFIX 137 H95A 2 0.133803 0.575563 0.254916 11.00000 -1.50000 H95B 2 0.197896 0.619724 0.273173 11.00000 -1.50000 H95C 2 0.120181 0.643568 0.277670 11.00000 -1.50000 AFIX 0 C96 1 0.216990 0.540037 0.321546 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 C97 1 0.151662 0.569332 0.318562 11.00000 0.16598 0.18928 = 0.12924 0.00083 0.07687 -0.01843 AFIX 13 H97 2 0.149408 0.602030 0.341470 11.00000 -1.20000 AFIX 0 N1 3 0.155728 0.867039 0.463043 11.00000 0.10074 0.20017 = 0.11071 -0.02961 0.01275 0.04309 AFIX 3 H1A 2 0.172338 0.825829 0.468393 11.00000 -1.20000 H1B 2 0.188108 0.890879 0.451003 11.00000 -1.20000 AFIX 0 C92 1 0.134621 0.898920 0.501308 11.00000 0.11304 0.31619 = 0.11274 -0.01214 -0.00652 0.06476 AFIX 137 H92A 2 0.146422 0.870056 0.525140 11.00000 -1.50000 H92B 2 0.084475 0.906786 0.498289 11.00000 -1.50000 H92C 2 0.159074 0.940896 0.505676 11.00000 -1.50000 AFIX 0 C93 1 0.085993 0.864624 0.434763 11.00000 0.16882 0.23491 = 0.14687 -0.04393 -0.01562 -0.01616 AFIX 137 H93A 2 0.095466 0.854765 0.406219 11.00000 -1.50000 H93B 2 0.062605 0.907285 0.435569 11.00000 -1.50000 H93C 2 0.056132 0.830306 0.444749 11.00000 -1.50000 AFIX 0 HKLF 4 1.0 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 0.00 -1.00 END ; _cod_data_source_file c5sc03839a2.cif _cod_data_source_block Zn-PLA _cod_depositor_comments 'Adding full bibliography for 1541917.cif.' _cod_database_code 1541917 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelx New: I2 CELL 0.71073 18.9677 19.9186 31.7390 90.000 95.287 90.000 ZERR 4.00 0.0016 0.0017 0.0030 0.000 0.004 0.000 LATT -2 SYMM - X, Y, - Z SFAC C H N O ZN UNIT 368 356 4 80 8 MERG 2 TWIN EADP O16 O17 O18 C95 C96 C97 FMAP 2 PLAN 20 ACTA BOND $H CONF L.S. 15 WGHT 0.137800 BASF 0.07216 FVAR 0.62824 ZN1 5 0.358194 -0.141029 0.408499 11.00000 0.07352 0.08970 = 0.09202 0.02503 0.03184 0.00420 ZN2 5 1.143897 0.088912 0.174783 11.00000 0.31365 0.39751 = 0.24887 0.08993 0.14149 0.15319 O1 4 0.425818 -0.177609 0.332334 11.00000 0.10386 0.26655 = 0.08898 0.04239 0.02534 0.01916 O2 4 0.462543 -0.158695 0.395745 11.00000 0.13691 0.08738 = 0.15532 0.01916 0.05350 -0.00600 O3 4 0.560741 -0.185200 0.313685 11.00000 0.07777 0.05285 = 0.16150 0.02908 0.03112 -0.00847 O4 4 0.238352 0.271264 0.037174 11.00000 0.09713 0.13986 = 0.09787 0.02183 -0.00335 0.03810 O5 4 0.167174 0.260043 0.089641 11.00000 0.09508 0.13933 = 0.11179 -0.01676 0.03593 -0.02084 O6 4 0.292248 0.149098 0.050810 11.00000 0.08494 0.09940 = 0.07920 -0.00902 -0.00394 0.00940 O7 4 0.882796 0.399172 -0.035128 11.00000 0.12041 0.11652 = 0.11640 0.00498 0.03369 -0.02520 O8 4 0.778030 0.445184 -0.031489 11.00000 0.15329 0.07360 = 0.10883 0.03002 0.02085 0.01192 O9 4 0.819160 0.478385 0.054365 11.00000 0.20710 0.12716 = 0.08512 -0.01535 0.02126 -0.10305 O10 4 1.148396 0.094438 0.235387 11.00000 0.13811 0.18118 = 0.20294 0.06367 0.07731 0.04742 O11 4 1.113038 0.199635 0.242618 11.00000 0.14330 0.19859 = 0.17119 0.09300 0.07305 0.04026 O12 4 1.075951 0.183004 0.324226 11.00000 0.07509 0.15933 = 0.13115 0.06515 0.02025 0.01260 O13 4 0.309791 -0.081156 0.369196 11.00000 0.08325 0.15989 = 0.09846 -0.00054 0.00088 0.02305 O14 4 0.208661 -0.136812 0.378763 11.00000 0.11925 0.11651 = 0.20221 0.00504 -0.01827 0.02368 O15 4 0.125159 -0.042185 0.333024 11.00000 0.12020 0.10190 = 0.08390 -0.01499 0.03831 0.03873 O16 4 0.228014 0.473865 0.313753 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 O17 4 0.284484 0.553977 0.346141 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 O18 4 0.095237 0.525389 0.318563 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 O19 4 1.141891 0.182352 0.162929 11.00000 0.20424 0.04236 = 0.16974 0.03022 0.08402 0.02487 O20 4 1.071923 0.079751 0.163186 11.00000 0.17961 0.46499 = 0.62781 -0.09966 0.15768 -0.06487 C1 1 0.469614 -0.173679 0.360211 11.00000 0.14609 0.15016 = 0.06522 0.03437 -0.00013 -0.03349 C2 1 0.544043 -0.201310 0.355402 11.00000 0.06981 0.07773 = 0.15838 0.03396 0.07721 0.01561 AFIX 13 H2 2 0.578583 -0.180771 0.376404 11.00000 -1.20000 AFIX 0 C3 1 0.548403 -0.279427 0.358443 11.00000 0.13155 0.11206 = 0.17466 0.04774 0.04429 -0.06513 AFIX 137 H3A 2 0.596124 -0.293636 0.355692 11.00000 -1.50000 H3B 2 0.517340 -0.298972 0.336172 11.00000 -1.50000 H3C 2 0.534427 -0.293725 0.385335 11.00000 -1.50000 AFIX 0 C4 1 0.590407 -0.126036 0.306728 11.00000 0.05518 0.08102 = 0.12472 0.05989 0.01743 0.00805 C5 1 0.582322 -0.067878 0.330981 11.00000 0.07313 0.04440 = 0.08081 0.02261 0.02022 -0.00205 AFIX 43 H5 2 0.556795 -0.069371 0.354615 11.00000 -1.20000 AFIX 0 C6 1 0.612251 -0.009523 0.319462 11.00000 0.08177 0.04941 = 0.07213 0.00186 0.00316 0.00425 C7 1 0.648496 -0.006978 0.282993 11.00000 0.05191 0.04771 = 0.07383 0.02633 -0.00474 0.01293 C8 1 0.655097 -0.063657 0.257296 11.00000 0.08461 0.02758 = 0.08509 0.02927 0.00837 0.00699 C9 1 0.623095 -0.119584 0.268537 11.00000 0.07226 0.06855 = 0.11585 -0.00763 0.01687 -0.00189 AFIX 43 H9 2 0.622167 -0.156278 0.250376 11.00000 -1.20000 AFIX 0 C10 1 0.611584 0.053690 0.346679 11.00000 0.15797 0.09649 = 0.09408 0.00627 0.03938 0.03260 AFIX 137 H10A 2 0.658840 0.063442 0.358589 11.00000 -1.50000 H10B 2 0.581625 0.046597 0.369055 11.00000 -1.50000 H10C 2 0.593867 0.090755 0.329497 11.00000 -1.50000 AFIX 0 C11 1 0.693503 -0.063650 0.218179 11.00000 0.14228 0.05235 = 0.05907 0.00517 0.00739 -0.01268 AFIX 137 H11A 2 0.690139 -0.107320 0.205354 11.00000 -1.50000 H11B 2 0.742391 -0.052685 0.225470 11.00000 -1.50000 H11C 2 0.672619 -0.030941 0.198615 11.00000 -1.50000 AFIX 0 C12 1 1.131006 0.149283 0.259889 11.00000 0.14808 0.11831 = 0.15150 0.02550 0.06731 0.02287 C13 1 1.127805 0.140403 0.305260 11.00000 0.09112 0.20885 = 0.17913 0.08671 0.04592 0.04399 AFIX 13 H13 2 1.118952 0.093115 0.311476 11.00000 -1.20000 AFIX 0 C14 1 1.200075 0.160976 0.325579 11.00000 0.09732 0.15919 = 0.21574 0.05580 -0.02207 0.01474 AFIX 137 H14A 2 1.233458 0.125615 0.322151 11.00000 -1.50000 H14B 2 1.197284 0.169253 0.355177 11.00000 -1.50000 H14C 2 1.215230 0.201084 0.312273 11.00000 -1.50000 AFIX 0 C15 1 1.006362 0.162610 0.310869 11.00000 0.04342 0.17673 = 0.07660 0.05872 -0.01724 -0.04413 C16 1 0.990046 0.110252 0.284842 11.00000 0.08666 0.14240 = 0.08839 0.06960 0.03368 0.05012 AFIX 43 H16 2 1.026537 0.084986 0.275207 11.00000 -1.20000 AFIX 0 C17 1 0.919486 0.092622 0.271790 11.00000 0.07378 0.07367 = 0.07591 0.03466 0.01471 0.00448 C18 1 0.867782 0.137551 0.287422 11.00000 0.05587 0.09915 = 0.07257 0.04856 0.01473 0.03105 C19 1 0.884356 0.192139 0.313486 11.00000 0.08678 0.08571 = 0.03911 -0.00282 -0.00036 -0.04582 C20 1 0.954717 0.202502 0.324826 11.00000 0.02774 0.14530 = 0.06727 0.01996 -0.00090 -0.02604 AFIX 43 H20 2 0.968016 0.238129 0.342764 11.00000 -1.20000 AFIX 0 C21 1 0.901250 0.035618 0.240112 11.00000 0.13829 0.10676 = 0.09125 -0.02369 0.02891 0.00363 AFIX 137 H21A 2 0.850907 0.029010 0.236881 11.00000 -1.50000 H21B 2 0.924052 -0.004986 0.250392 11.00000 -1.50000 H21C 2 0.917384 0.047175 0.213250 11.00000 -1.50000 AFIX 0 C22 1 0.827967 0.233489 0.327265 11.00000 0.05222 0.06700 = 0.09488 -0.03585 0.02011 -0.00788 AFIX 137 H22A 2 0.845880 0.259951 0.351174 11.00000 -1.50000 H22B 2 0.790309 0.205266 0.335140 11.00000 -1.50000 H22C 2 0.810356 0.262643 0.304610 11.00000 -1.50000 AFIX 0 C23 1 0.837738 0.433362 -0.017280 11.00000 0.13033 0.20181 = 0.07602 -0.05556 0.04775 -0.08677 C24 1 0.870981 0.465277 0.024215 11.00000 0.12658 0.22240 = 0.10196 -0.01871 0.04382 -0.08702 AFIX 13 H24 2 0.909809 0.437461 0.037067 11.00000 -1.20000 AFIX 0 C25 1 0.783481 0.423974 0.073096 11.00000 0.11619 0.07635 = 0.06912 0.00743 -0.00522 -0.04501 C26 1 0.792259 0.362992 0.059197 11.00000 0.06878 0.09503 = 0.09331 0.08340 0.01967 -0.00150 AFIX 43 H26 2 0.822342 0.354159 0.038329 11.00000 -1.20000 AFIX 0 C27 1 0.752386 0.308812 0.078047 11.00000 0.06121 0.06603 = 0.06484 -0.00273 -0.02627 0.00311 C28 1 0.709005 0.325023 0.109927 11.00000 0.06588 0.02045 = 0.05813 -0.01189 0.00097 0.00095 C29 1 0.703937 0.390872 0.121855 11.00000 0.04205 0.09710 = 0.07275 0.02458 0.00373 -0.01073 C30 1 0.743065 0.436074 0.103301 11.00000 0.10916 0.07377 = 0.04914 -0.02450 0.00167 -0.00330 AFIX 43 H30 2 0.741285 0.480151 0.112808 11.00000 -1.20000 AFIX 0 C31 1 0.758922 0.233916 0.063849 11.00000 0.12380 0.10030 = 0.13834 -0.01196 0.05455 0.03242 AFIX 137 H31A 2 0.751328 0.204772 0.087093 11.00000 -1.50000 H31B 2 0.805365 0.226274 0.055090 11.00000 -1.50000 H31C 2 0.724078 0.224807 0.040664 11.00000 -1.50000 AFIX 0 C32 1 0.662137 0.410548 0.159002 11.00000 0.12557 0.05877 = 0.07148 -0.01092 0.02450 -0.00309 AFIX 137 H32A 2 0.668841 0.457474 0.164997 11.00000 -1.50000 H32B 2 0.678632 0.384748 0.183497 11.00000 -1.50000 H32C 2 0.612732 0.401758 0.151800 11.00000 -1.50000 AFIX 0 C33 1 0.209605 0.239555 0.063307 11.00000 0.09744 0.06131 = 0.06822 0.01927 0.00441 0.00397 C34 1 0.229863 0.167739 0.068981 11.00000 0.04268 0.13107 = 0.09085 -0.01692 -0.00621 -0.01318 AFIX 13 H34 2 0.234457 0.156500 0.099170 11.00000 -1.20000 AFIX 0 C35 1 0.175032 0.121683 0.045394 11.00000 0.09568 0.23256 = 0.17609 -0.08289 0.01475 -0.02849 AFIX 137 H35A 2 0.128849 0.132050 0.053679 11.00000 -1.50000 H35B 2 0.186328 0.075749 0.052236 11.00000 -1.50000 H35C 2 0.175510 0.128347 0.015465 11.00000 -1.50000 AFIX 0 C36 1 0.358279 0.164272 0.071402 11.00000 0.05723 0.08094 = 0.05220 0.01171 -0.00281 -0.01156 C37 1 0.413523 0.138259 0.057088 11.00000 0.08143 0.06297 = 0.08831 -0.02315 0.01833 -0.00792 AFIX 43 H37 2 0.408394 0.111386 0.033039 11.00000 -1.20000 AFIX 0 C38 1 0.479659 0.149691 0.076841 11.00000 0.05832 0.03858 = 0.08555 -0.00382 -0.00075 -0.00229 C39 1 0.486285 0.194612 0.110839 11.00000 0.04517 0.03789 = 0.06864 0.01779 -0.01281 -0.01295 C40 1 0.426719 0.221884 0.125948 11.00000 0.06461 0.06628 = 0.05567 0.00304 -0.00132 0.01038 C41 1 0.360817 0.205636 0.106254 11.00000 0.04523 0.12401 = 0.08480 0.02014 0.01728 0.01610 AFIX 43 H41 2 0.319597 0.222114 0.116230 11.00000 -1.20000 AFIX 0 C42 1 0.543908 0.117507 0.059218 11.00000 0.10292 0.10747 = 0.12086 -0.05833 0.02426 -0.00385 AFIX 137 H42A 2 0.576010 0.101474 0.082168 11.00000 -1.50000 H42B 2 0.567411 0.150215 0.043253 11.00000 -1.50000 H42C 2 0.528670 0.080610 0.041161 11.00000 -1.50000 AFIX 0 C43 1 0.434348 0.271435 0.165905 11.00000 0.08755 0.06302 = 0.09126 -0.01953 -0.00134 0.02417 AFIX 137 H43A 2 0.401313 0.307790 0.161278 11.00000 -1.50000 H43B 2 0.481659 0.288983 0.169496 11.00000 -1.50000 H43C 2 0.424640 0.247208 0.190872 11.00000 -1.50000 AFIX 0 C44 1 0.686208 0.059595 0.269329 11.00000 0.08459 0.01700 = 0.07386 0.01488 -0.00626 -0.00572 C45 1 0.753551 0.073120 0.285517 11.00000 0.05088 0.04638 = 0.05536 0.02363 -0.01560 -0.01232 AFIX 43 H45 2 0.774433 0.047838 0.307937 11.00000 -1.20000 AFIX 0 C46 1 0.790468 0.123894 0.268796 11.00000 0.05640 0.04313 = 0.06023 -0.00306 -0.00203 0.01242 C47 1 0.762700 0.165076 0.235379 11.00000 0.05676 0.05356 = 0.05200 0.01767 0.00517 0.02414 C48 1 0.800852 0.213413 0.215238 11.00000 0.06137 0.06622 = 0.04234 0.00837 -0.01968 0.01176 AFIX 43 H48 2 0.848058 0.220539 0.224873 11.00000 -1.20000 AFIX 0 C49 1 0.772726 0.249512 0.183035 11.00000 0.07548 0.03516 = 0.06299 0.00246 0.00585 0.00142 AFIX 43 H49 2 0.799440 0.282903 0.171593 11.00000 -1.20000 AFIX 0 C50 1 0.700104 0.237448 0.165259 11.00000 0.04496 0.02356 = 0.05638 0.00108 -0.00346 -0.00841 C51 1 0.669252 0.273656 0.128712 11.00000 0.06565 0.02030 = 0.06341 0.01771 -0.00006 0.01040 C52 1 0.600655 0.258689 0.114467 11.00000 0.06143 0.04990 = 0.05403 0.00911 -0.01365 0.00307 AFIX 43 H52 2 0.579644 0.283545 0.091887 11.00000 -1.20000 AFIX 0 C53 1 0.558911 0.207293 0.131963 11.00000 0.05562 0.03341 = 0.06775 -0.00623 0.00253 0.00227 C54 1 0.587972 0.173686 0.166559 11.00000 0.06740 0.04392 = 0.04536 -0.01520 -0.00297 0.00312 C55 1 0.551801 0.122203 0.185600 11.00000 0.07252 0.04232 = 0.06033 0.02538 -0.03116 -0.01453 AFIX 43 H55 2 0.505457 0.112846 0.175076 11.00000 -1.20000 AFIX 0 C56 1 0.580917 0.085622 0.218403 11.00000 0.07387 0.02600 = 0.07429 -0.01774 0.01246 -0.00875 AFIX 43 H56 2 0.554434 0.052389 0.230184 11.00000 -1.20000 AFIX 0 C57 1 0.653646 0.097859 0.235505 11.00000 0.06390 0.02631 = 0.06889 0.01558 0.01706 -0.00011 C58 1 0.691134 0.146674 0.219600 11.00000 0.04847 0.04207 = 0.05728 0.00005 0.00088 0.01700 C59 1 0.659633 0.188836 0.183560 11.00000 0.05856 0.04306 = 0.04891 -0.00618 -0.01351 -0.01236 C60 1 0.243621 -0.093092 0.360056 11.00000 0.15133 0.13005 = 0.13474 -0.03361 0.06484 -0.03693 C61 1 0.204351 -0.039947 0.329477 11.00000 0.19101 0.09830 = 0.07812 0.05797 -0.00324 0.04472 AFIX 13 H61 2 0.223521 0.005323 0.334544 11.00000 -1.20000 AFIX 0 C62 1 0.214753 -0.064980 0.283926 11.00000 0.25222 0.36524 = 0.06602 -0.02186 0.04241 0.15474 AFIX 137 H62A 2 0.263295 -0.058979 0.278457 11.00000 -1.50000 H62B 2 0.184748 -0.039673 0.263731 11.00000 -1.50000 H62C 2 0.202623 -0.111703 0.281540 11.00000 -1.50000 AFIX 0 C63 1 0.107547 -0.005667 0.367587 11.00000 0.09259 0.04495 = 0.09136 0.00593 0.02352 0.00890 C64 1 0.155093 0.017578 0.399273 11.00000 0.08509 0.03714 = 0.10182 0.01604 0.03330 0.00959 AFIX 43 H64 2 0.203360 0.009518 0.399102 11.00000 -1.20000 AFIX 0 C65 1 0.127549 0.054858 0.432755 11.00000 0.11386 0.03900 = 0.08380 -0.01209 0.02026 -0.00911 C66 1 0.055332 0.067270 0.431852 11.00000 0.04544 0.02905 = 0.07325 0.01301 0.01801 0.01205 C67 1 0.008249 0.040851 0.398060 11.00000 0.10698 0.01460 = 0.06866 -0.01851 0.00991 -0.00046 C68 1 0.034601 0.003160 0.368447 11.00000 0.10474 0.05313 = 0.06285 0.00318 0.01128 0.01427 AFIX 43 H68 2 0.003788 -0.017633 0.347985 11.00000 -1.20000 AFIX 0 C69 1 0.000000 0.072106 0.500000 10.50000 0.07085 0.01487 = 0.05970 0.00000 0.00547 0.00000 AFIX 43 H69 2 -0.000002 0.025416 0.499999 10.50000 -1.20000 AFIX 0 C70 1 0.026070 0.106777 0.466730 11.00000 0.05255 0.05003 = 0.08188 -0.00210 0.00801 -0.01030 C71 1 -0.069331 0.056089 0.397265 11.00000 0.10499 0.06096 = 0.04896 -0.00318 0.00270 0.02381 AFIX 137 H71A 2 -0.091821 0.047998 0.369381 11.00000 -1.50000 H71B 2 -0.075603 0.102276 0.404716 11.00000 -1.50000 H71C 2 -0.090205 0.027744 0.417190 11.00000 -1.50000 AFIX 0 C72 1 0.182299 0.084594 0.468208 11.00000 0.10377 0.09938 = 0.08995 -0.03228 -0.00078 -0.00025 AFIX 137 H72A 2 0.157329 0.107518 0.488903 11.00000 -1.50000 H72B 2 0.213080 0.115599 0.455734 11.00000 -1.50000 H72C 2 0.209865 0.048792 0.481598 11.00000 -1.50000 AFIX 0 C73 1 0.027022 0.179956 0.466302 11.00000 0.04876 0.02194 = 0.06329 -0.00276 0.01190 -0.00177 C74 1 0.000000 0.211606 0.500000 10.50000 0.05134 0.03512 = 0.07709 0.00000 0.00062 0.00000 C75 1 0.000000 0.283471 0.500000 10.50000 0.03895 0.02378 = 0.06828 0.00000 -0.00375 0.00000 C76 1 0.023980 0.321393 0.464992 11.00000 0.05781 0.03900 = 0.04994 -0.01051 -0.00239 0.00097 C77 1 0.047855 0.280014 0.431848 11.00000 0.05918 0.04688 = 0.06677 0.00526 -0.00216 0.00445 AFIX 43 H77 2 0.063656 0.302128 0.408686 11.00000 -1.20000 AFIX 0 C78 1 0.049427 0.214710 0.431215 11.00000 0.06825 0.03898 = 0.06838 -0.00356 0.00350 0.00625 AFIX 43 H78 2 0.064869 0.191656 0.408300 11.00000 -1.20000 AFIX 0 C79 1 0.000000 0.420754 0.500000 10.50000 0.07266 AFIX 43 H79 2 0.000000 0.467444 0.500000 10.50000 -1.20000 AFIX 0 C80 1 0.022946 0.391400 0.465682 11.00000 0.07140 0.03619 = 0.06690 -0.00403 0.01760 0.00960 C81 1 0.043171 0.426164 0.428204 11.00000 0.08815 0.03481 = 0.07078 -0.00642 0.01263 0.00380 C82 1 -0.003085 0.434869 0.392334 11.00000 0.07715 0.04980 = 0.07963 0.00861 -0.00268 0.02287 C83 1 0.014896 0.463675 0.354648 11.00000 0.11979 0.06122 = 0.09021 0.02764 0.04105 -0.00475 AFIX 43 H83 2 -0.015192 0.460340 0.329890 11.00000 -1.20000 AFIX 0 C84 1 0.075664 0.495663 0.355221 11.00000 0.12304 0.04731 = 0.08768 0.03906 0.06305 0.02725 C85 1 0.124102 0.494013 0.391396 11.00000 0.13540 0.05860 = 0.11956 0.02870 0.06498 -0.00978 AFIX 43 H85 2 0.167741 0.515015 0.390556 11.00000 -1.20000 AFIX 0 C86 1 0.109306 0.462616 0.427763 11.00000 0.07742 0.03426 = 0.09828 -0.00877 0.01866 -0.00849 C87 1 0.161387 0.456472 0.469601 11.00000 0.11633 0.09186 = 0.13903 0.01151 0.03323 -0.02433 AFIX 137 H87A 2 0.204533 0.480066 0.465944 11.00000 -1.50000 H87B 2 0.171722 0.410000 0.475314 11.00000 -1.50000 H87C 2 0.139448 0.475630 0.492885 11.00000 -1.50000 AFIX 0 C88 1 -0.075902 0.402237 0.393272 11.00000 0.10958 0.14903 = 0.11783 0.06654 -0.03745 -0.03250 AFIX 137 H88A 2 -0.110546 0.428171 0.376365 11.00000 -1.50000 H88B 2 -0.088282 0.400565 0.421907 11.00000 -1.50000 H88C 2 -0.074591 0.357491 0.382133 11.00000 -1.50000 AFIX 0 C94 1 0.897680 0.538877 0.015760 11.00000 0.20670 0.23203 = 0.14642 -0.02836 0.07051 -0.17383 AFIX 137 H94A 2 0.902450 0.544415 -0.013890 11.00000 -1.50000 H94B 2 0.942729 0.546062 0.031503 11.00000 -1.50000 H94C 2 0.864064 0.570816 0.024534 11.00000 -1.50000 AFIX 0 C95 1 0.150811 0.605223 0.277440 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 AFIX 137 H95A 2 0.133775 0.575564 0.254923 11.00000 -1.50000 H95B 2 0.197899 0.619699 0.273165 11.00000 -1.50000 H95C 2 0.120202 0.643577 0.277681 11.00000 -1.50000 AFIX 0 C96 1 0.217004 0.540021 0.321543 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 C97 1 0.151675 0.569329 0.318567 11.00000 0.16598 0.18919 = 0.12924 0.00082 0.07685 -0.01845 AFIX 13 H97 2 0.149427 0.602024 0.341477 11.00000 -1.20000 AFIX 0 N1 3 0.155731 0.867041 0.463041 11.00000 0.10076 0.20010 = 0.11068 -0.02959 0.01277 0.04308 AFIX 3 H1A 2 0.172341 0.825831 0.468391 11.00000 -1.20000 H1B 2 0.188111 0.890881 0.451001 11.00000 -1.20000 AFIX 0 C92 1 0.134628 0.898928 0.501307 11.00000 0.11305 0.31580 = 0.11280 -0.01213 -0.00652 0.06469 AFIX 137 H92A 2 0.146438 0.870070 0.525141 11.00000 -1.50000 H92B 2 0.084482 0.906788 0.498291 11.00000 -1.50000 H92C 2 0.159077 0.940908 0.505669 11.00000 -1.50000 AFIX 0 C93 1 0.085988 0.864635 0.434759 11.00000 0.16879 0.23461 = 0.14691 -0.04390 -0.01568 -0.01620 AFIX 137 H93A 2 0.095460 0.854789 0.406214 11.00000 -1.50000 H93B 2 0.062599 0.907294 0.435573 11.00000 -1.50000 H93C 2 0.056128 0.830311 0.444740 11.00000 -1.50000 AFIX 0 HKLF 4 1.0 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 0.00 -1.00 REM shelx New: I2 REM R1 = 0.0871 for 6810 Fo > 4sig(Fo) and 0.2034 for all 21469 data REM 1026 parameters refined using 1 restraints END WGHT 0.1379 0.0000 REM Highest difference peak 0.425, deepest hole -0.412, 1-sigma level 0.064 Q1 1 0.3960 -0.1020 0.4260 11.00000 0.05 0.36 Q2 1 0.5194 -0.1454 0.4268 11.00000 0.05 0.34 Q3 1 0.1793 0.5593 0.3284 11.00000 0.05 0.32 Q4 1 1.0604 0.2413 0.3357 11.00000 0.05 0.30 Q5 1 0.2383 -0.0699 0.2433 11.00000 0.05 0.29 Q6 1 0.2454 0.6074 0.3248 11.00000 0.05 0.29 Q7 1 1.1491 0.2381 0.2004 11.00000 0.05 0.27 Q8 1 -0.0968 -0.0095 0.3772 11.00000 0.05 0.26 Q9 1 1.1277 0.0075 0.1780 11.00000 0.05 0.26 Q10 1 0.5999 -0.3326 0.3506 11.00000 0.05 0.26 Q11 1 0.3234 -0.1728 0.4235 11.00000 0.05 0.26 Q12 1 1.1237 0.0083 0.1556 11.00000 0.05 0.26 Q13 1 0.5973 0.0013 0.2111 11.00000 0.05 0.25 Q14 1 0.4495 -0.1399 0.4038 11.00000 0.05 0.25 Q15 1 0.2537 0.0183 0.3348 11.00000 0.05 0.24 Q16 1 0.6646 0.2577 0.1497 11.00000 0.05 0.24 Q17 1 0.1099 0.8210 0.4820 11.00000 0.05 0.24 Q18 1 0.3513 -0.1603 0.4179 11.00000 0.05 0.24 Q19 1 0.2223 0.6328 0.2782 11.00000 0.05 0.23 Q20 1 0.2065 0.4216 0.3212 11.00000 0.05 0.23 ; _shelx_res_checksum 49057 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Zn1 Zn 0.35819(5) -0.14103(8) 0.40850(3) 0.0836(4) Uani 1 1 d . . . Zn2 Zn 1.1439(3) 0.0889(3) 0.17478(12) 0.313(3) Uani 1 1 d . . . O1 O 0.4258(4) -0.1776(6) 0.3323(3) 0.152(5) Uani 1 1 d . . . O2 O 0.4625(4) -0.1587(4) 0.3957(3) 0.124(3) Uani 1 1 d . . . O3 O 0.5607(3) -0.1852(4) 0.3137(3) 0.096(2) Uani 1 1 d . . . O4 O 0.2384(4) 0.2713(5) 0.0372(2) 0.112(3) Uani 1 1 d . . . O5 O 0.1672(4) 0.2600(5) 0.0896(2) 0.114(3) Uani 1 1 d . . . O6 O 0.2922(3) 0.1491(4) 0.05081(18) 0.089(2) Uani 1 1 d . . . O7 O 0.8828(5) 0.3992(5) -0.0351(3) 0.116(3) Uani 1 1 d . . . O8 O 0.7780(6) 0.4452(4) -0.0315(3) 0.111(3) Uani 1 1 d . . . O9 O 0.8192(5) 0.4784(5) 0.0544(2) 0.139(4) Uani 1 1 d . . . O10 O 1.1484(5) 0.0944(7) 0.2354(4) 0.170(5) Uani 1 1 d . . . O11 O 1.1130(5) 0.1996(8) 0.2426(3) 0.167(5) Uani 1 1 d . . . O12 O 1.0760(4) 0.1830(5) 0.3242(2) 0.121(3) Uani 1 1 d . . . O13 O 0.3098(4) -0.0812(5) 0.3692(2) 0.114(3) Uani 1 1 d . . . O14 O 0.2087(5) -0.1368(6) 0.3788(3) 0.148(3) Uani 1 1 d . . . O15 O 0.1252(4) -0.0422(4) 0.3330(2) 0.100(2) Uani 1 1 d . . . O16 O 0.2280(5) 0.4739(7) 0.3138(3) 0.158(2) Uani 1 1 d . . . O17 O 0.2845(6) 0.5540(6) 0.3461(3) 0.158(2) Uani 1 1 d . . . O18 O 0.0952(6) 0.5254(6) 0.3186(3) 0.158(2) Uani 1 1 d . . . O19 O 1.1419(5) 0.1824(4) 0.1629(3) 0.135(3) Uani 1 1 d . . . O20 O 1.0719(10) 0.0798(17) 0.1632(10) 0.417(19) Uani 1 1 d . . . C1 C 0.4696(8) -0.1737(8) 0.3602(4) 0.121(5) Uani 1 1 d . . . C2 C 0.5440(5) -0.2013(6) 0.3554(4) 0.098(4) Uani 1 1 d . . . H2 H 0.5786 -0.1808 0.3764 0.117 Uiso 1 1 calc R U . C3 C 0.5484(7) -0.2794(7) 0.3584(4) 0.138(5) Uani 1 1 d . . . H3A H 0.5961 -0.2936 0.3557 0.206 Uiso 1 1 calc R U . H3B H 0.5173 -0.2990 0.3362 0.206 Uiso 1 1 calc R U . H3C H 0.5344 -0.2937 0.3853 0.206 Uiso 1 1 calc R U . C4 C 0.5904(4) -0.1260(6) 0.3067(4) 0.086(4) Uani 1 1 d . . . C5 C 0.5823(5) -0.0679(5) 0.3310(3) 0.065(2) Uani 1 1 d . . . H5 H 0.5568 -0.0694 0.3546 0.078 Uiso 1 1 calc R U . C6 C 0.6123(5) -0.0095(5) 0.3195(3) 0.068(2) Uani 1 1 d . . . C7 C 0.6485(4) -0.0070(5) 0.2830(3) 0.058(2) Uani 1 1 d . . . C8 C 0.6551(5) -0.0637(5) 0.2573(3) 0.066(2) Uani 1 1 d . . . C9 C 0.6231(5) -0.1196(6) 0.2685(3) 0.085(3) Uani 1 1 d . . . H9 H 0.6222 -0.1563 0.2504 0.102 Uiso 1 1 calc R U . C10 C 0.6116(7) 0.0537(7) 0.3467(3) 0.114(4) Uani 1 1 d . . . H10A H 0.6588 0.0634 0.3586 0.172 Uiso 1 1 calc R U . H10B H 0.5816 0.0466 0.3691 0.172 Uiso 1 1 calc R U . H10C H 0.5939 0.0908 0.3295 0.172 Uiso 1 1 calc R U . C11 C 0.6935(6) -0.0636(5) 0.2182(2) 0.085(3) Uani 1 1 d . . . H11A H 0.6901 -0.1073 0.2054 0.127 Uiso 1 1 calc R U . H11B H 0.7424 -0.0527 0.2255 0.127 Uiso 1 1 calc R U . H11C H 0.6726 -0.0309 0.1986 0.127 Uiso 1 1 calc R U . C12 C 1.1310(9) 0.1493(11) 0.2599(6) 0.136(6) Uani 1 1 d . . . C13 C 1.1278(7) 0.1404(10) 0.3053(5) 0.158(7) Uani 1 1 d . . . H13 H 1.1190 0.0931 0.3115 0.189 Uiso 1 1 calc R U . C14 C 1.2001(7) 0.1610(9) 0.3256(5) 0.160(6) Uani 1 1 d . . . H14A H 1.2335 0.1256 0.3222 0.240 Uiso 1 1 calc R U . H14B H 1.1973 0.1693 0.3552 0.240 Uiso 1 1 calc R U . H14C H 1.2152 0.2011 0.3123 0.240 Uiso 1 1 calc R U . C15 C 1.0064(5) 0.1626(8) 0.3109(3) 0.100(5) Uani 1 1 d . . . C16 C 0.9900(7) 0.1103(8) 0.2848(4) 0.104(5) Uani 1 1 d . . . H16 H 1.0265 0.0850 0.2752 0.125 Uiso 1 1 calc R U . C17 C 0.9195(5) 0.0926(5) 0.2718(3) 0.074(3) Uani 1 1 d . . . C18 C 0.8678(4) 0.1376(6) 0.2874(3) 0.075(3) Uani 1 1 d . . . C19 C 0.8844(5) 0.1921(5) 0.3135(2) 0.071(3) Uani 1 1 d . . . C20 C 0.9547(4) 0.2025(6) 0.3248(2) 0.080(3) Uani 1 1 d . . . H20 H 0.9680 0.2381 0.3428 0.097 Uiso 1 1 calc R U . C21 C 0.9012(7) 0.0356(7) 0.2401(3) 0.111(4) Uani 1 1 d . . . H21A H 0.8509 0.0290 0.2369 0.166 Uiso 1 1 calc R U . H21B H 0.9241 -0.0050 0.2504 0.166 Uiso 1 1 calc R U . H21C H 0.9174 0.0472 0.2133 0.166 Uiso 1 1 calc R U . C22 C 0.8280(4) 0.2335(5) 0.3273(3) 0.071(3) Uani 1 1 d . . . H22A H 0.8459 0.2600 0.3512 0.106 Uiso 1 1 calc R U . H22B H 0.7903 0.2053 0.3351 0.106 Uiso 1 1 calc R U . H22C H 0.8104 0.2626 0.3046 0.106 Uiso 1 1 calc R U . C23 C 0.8377(10) 0.4334(11) -0.0173(4) 0.134(7) Uani 1 1 d . . . C24 C 0.8710(7) 0.4653(9) 0.0242(4) 0.148(7) Uani 1 1 d . . . H24 H 0.9098 0.4375 0.0371 0.178 Uiso 1 1 calc R U . C25 C 0.7835(6) 0.4240(7) 0.0731(3) 0.088(4) Uani 1 1 d . . . C26 C 0.7923(4) 0.3630(7) 0.0592(3) 0.085(3) Uani 1 1 d . . . H26 H 0.8223 0.3542 0.0383 0.102 Uiso 1 1 calc R U . C27 C 0.7524(4) 0.3088(5) 0.0780(3) 0.066(3) Uani 1 1 d . . . C28 C 0.7090(4) 0.3250(5) 0.1099(2) 0.048(2) Uani 1 1 d . . . C29 C 0.7039(4) 0.3909(6) 0.1219(3) 0.071(3) Uani 1 1 d . . . C30 C 0.7431(5) 0.4361(6) 0.1033(3) 0.078(3) Uani 1 1 d . . . H30 H 0.7413 0.4802 0.1128 0.093 Uiso 1 1 calc R U . C31 C 0.7589(6) 0.2339(7) 0.0638(4) 0.118(4) Uani 1 1 d . . . H31A H 0.7513 0.2048 0.0871 0.177 Uiso 1 1 calc R U . H31B H 0.8054 0.2263 0.0551 0.177 Uiso 1 1 calc R U . H31C H 0.7241 0.2248 0.0407 0.177 Uiso 1 1 calc R U . C32 C 0.6621(6) 0.4105(5) 0.1590(3) 0.084(3) Uani 1 1 d . . . H32A H 0.6688 0.4575 0.1650 0.126 Uiso 1 1 calc R U . H32B H 0.6786 0.3847 0.1835 0.126 Uiso 1 1 calc R U . H32C H 0.6127 0.4018 0.1518 0.126 Uiso 1 1 calc R U . C33 C 0.2096(6) 0.2396(6) 0.0633(3) 0.076(3) Uani 1 1 d . . . C34 C 0.2299(4) 0.1677(7) 0.0690(3) 0.089(4) Uani 1 1 d . . . H34 H 0.2345 0.1565 0.0992 0.107 Uiso 1 1 calc R U . C35 C 0.1750(6) 0.1217(10) 0.0454(5) 0.168(7) Uani 1 1 d . . . H35A H 0.1288 0.1321 0.0537 0.252 Uiso 1 1 calc R U . H35B H 0.1863 0.0757 0.0522 0.252 Uiso 1 1 calc R U . H35C H 0.1755 0.1283 0.0155 0.252 Uiso 1 1 calc R U . C36 C 0.3583(5) 0.1643(5) 0.0714(3) 0.064(3) Uani 1 1 d . . . C37 C 0.4135(5) 0.1383(5) 0.0571(3) 0.077(3) Uani 1 1 d . . . H37 H 0.4084 0.1114 0.0330 0.092 Uiso 1 1 calc R U . C38 C 0.4797(4) 0.1497(5) 0.0768(3) 0.061(2) Uani 1 1 d . . . C39 C 0.4863(4) 0.1946(4) 0.1108(2) 0.052(2) Uani 1 1 d . . . C40 C 0.4267(5) 0.2219(5) 0.1259(2) 0.063(2) Uani 1 1 d . . . C41 C 0.3608(5) 0.2056(6) 0.1063(3) 0.084(3) Uani 1 1 d . . . H41 H 0.3196 0.2221 0.1162 0.101 Uiso 1 1 calc R U . C42 C 0.5439(5) 0.1175(6) 0.0592(3) 0.110(4) Uani 1 1 d . . . H42A H 0.5760 0.1015 0.0822 0.164 Uiso 1 1 calc R U . H42B H 0.5674 0.1502 0.0433 0.164 Uiso 1 1 calc R U . H42C H 0.5287 0.0806 0.0412 0.164 Uiso 1 1 calc R U . C43 C 0.4343(5) 0.2714(5) 0.1659(3) 0.081(3) Uani 1 1 d . . . H43A H 0.4013 0.3078 0.1613 0.122 Uiso 1 1 calc R U . H43B H 0.4817 0.2890 0.1695 0.122 Uiso 1 1 calc R U . H43C H 0.4246 0.2472 0.1909 0.122 Uiso 1 1 calc R U . C44 C 0.6862(5) 0.0596(4) 0.2693(2) 0.059(2) Uani 1 1 d . . . C45 C 0.7536(4) 0.0731(4) 0.2855(2) 0.052(2) Uani 1 1 d . . . H45 H 0.7744 0.0478 0.3079 0.063 Uiso 1 1 calc R U . C46 C 0.7905(4) 0.1239(4) 0.2688(2) 0.054(2) Uani 1 1 d . . . C47 C 0.7627(4) 0.1651(5) 0.2354(2) 0.054(2) Uani 1 1 d . . . C48 C 0.8009(4) 0.2134(5) 0.2152(2) 0.058(2) Uani 1 1 d . . . H48 H 0.8481 0.2205 0.2249 0.070 Uiso 1 1 calc R U . C49 C 0.7727(4) 0.2495(4) 0.1830(2) 0.058(2) Uani 1 1 d . . . H49 H 0.7994 0.2829 0.1716 0.069 Uiso 1 1 calc R U . C50 C 0.7001(3) 0.2374(4) 0.1653(2) 0.0421(18) Uani 1 1 d . . . C51 C 0.6693(4) 0.2737(4) 0.1287(2) 0.050(2) Uani 1 1 d . . . C52 C 0.6007(4) 0.2587(5) 0.1145(2) 0.056(2) Uani 1 1 d . . . H52 H 0.5796 0.2835 0.0919 0.068 Uiso 1 1 calc R U . C53 C 0.5589(4) 0.2073(4) 0.1320(2) 0.052(2) Uani 1 1 d . . . C54 C 0.5880(4) 0.1737(4) 0.1666(2) 0.053(2) Uani 1 1 d . . . C55 C 0.5518(4) 0.1222(4) 0.1856(2) 0.061(2) Uani 1 1 d . . . H55 H 0.5055 0.1128 0.1751 0.073 Uiso 1 1 calc R U . C56 C 0.5809(4) 0.0856(4) 0.2184(3) 0.058(2) Uani 1 1 d . . . H56 H 0.5544 0.0524 0.2302 0.069 Uiso 1 1 calc R U . C57 C 0.6536(4) 0.0979(4) 0.2355(2) 0.052(2) Uani 1 1 d . . . C58 C 0.6911(4) 0.1467(4) 0.2196(2) 0.050(2) Uani 1 1 d . . . C59 C 0.6596(4) 0.1888(4) 0.1836(2) 0.051(2) Uani 1 1 d . . . C60 C 0.2436(10) -0.0931(9) 0.3601(5) 0.136(6) Uani 1 1 d . . . C61 C 0.2044(8) -0.0399(7) 0.3295(3) 0.123(5) Uani 1 1 d . . . H61 H 0.2235 0.0053 0.3345 0.148 Uiso 1 1 calc R U . C62 C 0.2148(9) -0.0650(12) 0.2839(4) 0.226(11) Uani 1 1 d . . . H62A H 0.2633 -0.0590 0.2785 0.339 Uiso 1 1 calc R U . H62B H 0.1847 -0.0397 0.2637 0.339 Uiso 1 1 calc R U . H62C H 0.2026 -0.1117 0.2815 0.339 Uiso 1 1 calc R U . C63 C 0.1075(6) -0.0057(5) 0.3676(3) 0.075(3) Uani 1 1 d . . . C64 C 0.1551(6) 0.0176(5) 0.3993(3) 0.073(3) Uani 1 1 d . . . H64 H 0.2034 0.0095 0.3991 0.088 Uiso 1 1 calc R U . C65 C 0.1275(6) 0.0549(5) 0.4328(3) 0.078(3) Uani 1 1 d . . . C66 C 0.0553(4) 0.0673(4) 0.4319(2) 0.048(2) Uani 1 1 d . . . C67 C 0.0082(5) 0.0409(4) 0.3981(3) 0.063(2) Uani 1 1 d . . . C68 C 0.0346(6) 0.0032(5) 0.3684(3) 0.073(3) Uani 1 1 d . . . H68 H 0.0038 -0.0176 0.3480 0.088 Uiso 1 1 calc R U . C69 C 0.0000 0.0721(6) 0.5000 0.049(3) Uani 1 2 d S T P H69 H 0.0000 0.0254 0.5000 0.058 Uiso 1 2 calc R U P C70 C 0.0261(4) 0.1068(5) 0.4667(3) 0.061(2) Uani 1 1 d . . . C71 C -0.0693(5) 0.0561(5) 0.3973(2) 0.072(3) Uani 1 1 d . . . H71A H -0.0918 0.0480 0.3694 0.108 Uiso 1 1 calc R U . H71B H -0.0756 0.1023 0.4047 0.108 Uiso 1 1 calc R U . H71C H -0.0902 0.0277 0.4172 0.108 Uiso 1 1 calc R U . C72 C 0.1823(6) 0.0846(6) 0.4682(3) 0.098(4) Uani 1 1 d . . . H72A H 0.1573 0.1075 0.4889 0.147 Uiso 1 1 calc R U . H72B H 0.2131 0.1156 0.4557 0.147 Uiso 1 1 calc R U . H72C H 0.2099 0.0488 0.4816 0.147 Uiso 1 1 calc R U . C73 C 0.0270(4) 0.1800(4) 0.4663(2) 0.0442(18) Uani 1 1 d . . . C74 C 0.0000 0.2116(6) 0.5000 0.055(3) Uani 1 2 d S T P C75 C 0.0000 0.2835(6) 0.5000 0.044(3) Uani 1 2 d S T P C76 C 0.0240(4) 0.3214(4) 0.4650(2) 0.049(2) Uani 1 1 d . . . C77 C 0.0479(4) 0.2800(5) 0.4318(3) 0.058(2) Uani 1 1 d . . . H77 H 0.0637 0.3021 0.4087 0.070 Uiso 1 1 calc R U . C78 C 0.0494(4) 0.2147(5) 0.4312(3) 0.059(2) Uani 1 1 d . . . H78 H 0.0649 0.1917 0.4083 0.070 Uiso 1 1 calc R U . C79 C 0.0000 0.4208(8) 0.5000 0.073(4) Uiso 1 2 d S . P H79 H 0.0000 0.4674 0.5000 0.087 Uiso 1 2 calc R U P C80 C 0.0229(4) 0.3914(5) 0.4657(3) 0.057(2) Uani 1 1 d . . . C81 C 0.0432(5) 0.4262(5) 0.4282(3) 0.064(2) Uani 1 1 d . . . C82 C -0.0031(5) 0.4349(5) 0.3923(3) 0.069(3) Uani 1 1 d . . . C83 C 0.0149(6) 0.4637(5) 0.3546(3) 0.088(3) Uani 1 1 d . . . H83 H -0.0152 0.4603 0.3299 0.106 Uiso 1 1 calc R U . C84 C 0.0757(7) 0.4957(5) 0.3552(3) 0.083(3) Uani 1 1 d . . . C85 C 0.1241(7) 0.4940(6) 0.3914(4) 0.101(4) Uani 1 1 d . . . H85 H 0.1677 0.5150 0.3906 0.121 Uiso 1 1 calc R U . C86 C 0.1093(5) 0.4626(5) 0.4278(3) 0.069(2) Uani 1 1 d . . . C87 C 0.1614(6) 0.4565(7) 0.4696(4) 0.114(4) Uani 1 1 d . . . H87A H 0.2045 0.4801 0.4659 0.172 Uiso 1 1 calc R U . H87B H 0.1717 0.4100 0.4753 0.172 Uiso 1 1 calc R U . H87C H 0.1394 0.4756 0.4929 0.172 Uiso 1 1 calc R U . C88 C -0.0759(6) 0.4022(7) 0.3933(4) 0.128(5) Uani 1 1 d . . . H88A H -0.1105 0.4282 0.3764 0.193 Uiso 1 1 calc R U . H88B H -0.0883 0.4006 0.4219 0.193 Uiso 1 1 calc R U . H88C H -0.0746 0.3575 0.3821 0.193 Uiso 1 1 calc R U . C94 C 0.8977(9) 0.5389(10) 0.0158(4) 0.192(9) Uani 1 1 d . . . H94A H 0.9025 0.5444 -0.0139 0.288 Uiso 1 1 calc R U . H94B H 0.9427 0.5461 0.0315 0.288 Uiso 1 1 calc R U . H94C H 0.8641 0.5708 0.0245 0.288 Uiso 1 1 calc R U . C95 C 0.1508(8) 0.6052(9) 0.2774(4) 0.158(2) Uani 1 1 d . . . H95A H 0.1338 0.5756 0.2549 0.236 Uiso 1 1 calc R U . H95B H 0.1979 0.6197 0.2732 0.236 Uiso 1 1 calc R U . H95C H 0.1202 0.6436 0.2777 0.236 Uiso 1 1 calc R U . C96 C 0.2170(11) 0.5400(12) 0.3215(5) 0.158(2) Uani 1 1 d . . . C97 C 0.1517(9) 0.5693(10) 0.3186(4) 0.158(2) Uani 1 1 d . . . H97 H 0.1494 0.6020 0.3415 0.189 Uiso 1 1 calc R U . N1 N 0.1557(5) 0.8670(8) 0.4630(3) 0.137(4) Uani 1 1 d . . . H1A H 0.1723 0.8258 0.4684 0.164 Uiso 1 1 d R U . H1B H 0.1881 0.8909 0.4510 0.164 Uiso 1 1 d R U . C92 C 0.1346(7) 0.8989(11) 0.5013(4) 0.182(9) Uani 1 1 d . . . H92A H 0.1464 0.8701 0.5251 0.272 Uiso 1 1 calc R U . H92B H 0.0845 0.9068 0.4983 0.272 Uiso 1 1 calc R U . H92C H 0.1591 0.9409 0.5057 0.272 Uiso 1 1 calc R U . C93 C 0.0860(8) 0.8646(12) 0.4348(4) 0.185(7) Uani 1 1 d . . . H93A H 0.0955 0.8548 0.4062 0.278 Uiso 1 1 calc R U . H93B H 0.0626 0.9073 0.4356 0.278 Uiso 1 1 calc R U . H93C H 0.0561 0.8303 0.4447 0.278 Uiso 1 1 calc R U . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0735(6) 0.0897(10) 0.0920(7) 0.0250(8) 0.0318(5) 0.0042(7) Zn2 0.314(4) 0.398(7) 0.249(3) 0.090(4) 0.141(3) 0.153(5) O1 0.104(6) 0.267(15) 0.089(5) 0.042(7) 0.025(5) 0.019(7) O2 0.137(6) 0.087(7) 0.155(7) 0.019(6) 0.053(6) -0.006(5) O3 0.078(4) 0.053(5) 0.161(6) 0.029(5) 0.031(4) -0.008(4) O4 0.097(5) 0.140(9) 0.098(5) 0.022(6) -0.003(4) 0.038(5) O5 0.095(5) 0.139(8) 0.112(5) -0.017(5) 0.036(4) -0.021(5) O6 0.085(5) 0.099(6) 0.079(4) -0.009(4) -0.004(3) 0.009(4) O7 0.120(6) 0.117(7) 0.116(6) 0.005(5) 0.034(5) -0.025(5) O8 0.153(8) 0.074(6) 0.109(6) 0.030(5) 0.021(6) 0.012(6) O9 0.207(9) 0.127(8) 0.085(5) -0.015(5) 0.021(5) -0.103(7) O10 0.138(8) 0.181(12) 0.203(10) 0.064(10) 0.077(7) 0.047(8) O11 0.143(8) 0.199(14) 0.171(9) 0.093(9) 0.073(7) 0.040(8) O12 0.075(5) 0.159(9) 0.131(6) 0.065(6) 0.020(4) 0.013(5) O13 0.083(5) 0.160(9) 0.098(5) -0.001(5) 0.001(4) 0.023(6) O14 0.119(6) 0.117(8) 0.202(9) 0.005(9) -0.018(6) 0.024(7) O15 0.120(6) 0.102(7) 0.084(4) -0.015(4) 0.038(4) 0.039(5) O16 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) O17 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) O18 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) O19 0.204(9) 0.042(5) 0.170(7) 0.030(5) 0.084(7) 0.025(6) O20 0.180(14) 0.46(4) 0.63(5) -0.10(4) 0.16(2) -0.06(2) C1 0.146(12) 0.150(15) 0.065(7) 0.034(8) 0.000(8) -0.033(10) C2 0.070(6) 0.078(9) 0.158(10) 0.034(7) 0.077(7) 0.016(6) C3 0.132(10) 0.112(13) 0.175(12) 0.048(10) 0.044(9) -0.065(9) C4 0.055(5) 0.081(10) 0.125(8) 0.060(8) 0.017(5) 0.008(6) C5 0.073(6) 0.044(7) 0.081(6) 0.023(5) 0.020(5) -0.002(5) C6 0.082(6) 0.049(7) 0.072(5) 0.002(5) 0.003(5) 0.004(5) C7 0.052(5) 0.048(7) 0.074(5) 0.026(5) -0.005(4) 0.013(4) C8 0.085(6) 0.028(6) 0.085(6) 0.029(5) 0.008(5) 0.007(5) C9 0.072(6) 0.069(9) 0.116(7) -0.008(6) 0.017(5) -0.002(6) C10 0.158(11) 0.096(11) 0.094(7) 0.006(7) 0.039(7) 0.033(9) C11 0.142(9) 0.052(7) 0.059(5) 0.005(5) 0.007(5) -0.013(6) C12 0.148(13) 0.118(16) 0.151(14) 0.026(12) 0.067(11) 0.023(12) C13 0.091(9) 0.21(2) 0.179(14) 0.087(13) 0.046(9) 0.044(11) C14 0.097(10) 0.159(16) 0.216(15) 0.056(13) -0.022(9) 0.015(10) C15 0.043(6) 0.177(15) 0.077(7) 0.059(8) -0.017(5) -0.044(8) C16 0.087(9) 0.142(13) 0.088(8) 0.070(8) 0.034(7) 0.050(8) C17 0.074(7) 0.074(8) 0.076(6) 0.035(6) 0.015(5) 0.004(6) C18 0.056(5) 0.099(9) 0.073(6) 0.049(6) 0.015(4) 0.031(6) C19 0.087(7) 0.086(8) 0.039(4) -0.003(5) 0.000(4) -0.046(6) C20 0.028(5) 0.145(11) 0.067(5) 0.020(6) -0.001(4) -0.026(6) C21 0.138(10) 0.107(11) 0.091(7) -0.024(7) 0.029(7) 0.004(8) C22 0.052(5) 0.067(7) 0.095(6) -0.036(6) 0.020(4) -0.008(5) C23 0.130(11) 0.202(19) 0.076(8) -0.056(10) 0.048(8) -0.087(13) C24 0.127(10) 0.222(19) 0.102(9) -0.019(10) 0.044(8) -0.087(12) C25 0.116(9) 0.076(10) 0.069(6) 0.007(7) -0.005(6) -0.045(8) C26 0.069(5) 0.095(9) 0.093(7) 0.083(8) 0.020(5) -0.001(7) C27 0.061(5) 0.066(7) 0.065(5) -0.003(5) -0.026(4) 0.003(5) C28 0.066(5) 0.020(5) 0.058(4) -0.012(4) 0.001(4) 0.001(4) C29 0.042(5) 0.097(10) 0.073(6) 0.025(6) 0.004(4) -0.011(5) C30 0.109(7) 0.074(8) 0.049(5) -0.025(5) 0.002(5) -0.003(7) C31 0.124(9) 0.100(12) 0.138(10) -0.012(9) 0.055(7) 0.032(8) C32 0.126(8) 0.059(7) 0.071(5) -0.011(5) 0.025(5) -0.003(6) C33 0.097(7) 0.061(8) 0.068(6) 0.019(6) 0.004(6) 0.004(7) C34 0.043(5) 0.131(12) 0.091(6) -0.017(7) -0.006(5) -0.013(6) C35 0.096(9) 0.23(2) 0.176(13) -0.083(14) 0.015(8) -0.028(11) C36 0.057(6) 0.081(8) 0.052(5) 0.012(5) -0.003(4) -0.012(5) C37 0.081(7) 0.063(8) 0.088(6) -0.023(6) 0.018(6) -0.008(6) C38 0.058(5) 0.039(6) 0.086(6) -0.004(5) -0.001(4) -0.002(4) C39 0.045(5) 0.038(6) 0.069(5) 0.018(4) -0.013(4) -0.013(4) C40 0.065(6) 0.066(7) 0.056(5) 0.003(4) -0.001(4) 0.010(5) C41 0.045(5) 0.124(11) 0.085(6) 0.020(7) 0.017(5) 0.016(6) C42 0.103(8) 0.107(11) 0.121(8) -0.058(8) 0.024(7) -0.004(7) C43 0.088(7) 0.063(8) 0.091(6) -0.020(6) -0.001(5) 0.024(6) C44 0.085(6) 0.017(5) 0.074(5) 0.015(4) -0.006(5) -0.006(4) C45 0.051(5) 0.046(6) 0.055(4) 0.024(4) -0.016(4) -0.012(4) C46 0.056(5) 0.043(6) 0.060(5) -0.003(4) -0.002(4) 0.012(4) C47 0.057(5) 0.054(6) 0.052(4) 0.018(4) 0.005(4) 0.024(4) C48 0.061(5) 0.066(7) 0.042(4) 0.008(4) -0.020(4) 0.012(5) C49 0.075(6) 0.035(6) 0.063(5) 0.002(4) 0.006(4) 0.001(5) C50 0.045(4) 0.024(5) 0.056(4) 0.001(4) -0.003(3) -0.008(4) C51 0.066(5) 0.020(5) 0.063(4) 0.018(4) 0.000(4) 0.010(4) C52 0.061(5) 0.050(6) 0.054(4) 0.009(4) -0.014(4) 0.003(4) C53 0.056(5) 0.033(6) 0.068(5) -0.006(4) 0.003(4) 0.002(4) C54 0.067(5) 0.044(6) 0.045(4) -0.015(4) -0.003(4) 0.003(4) C55 0.073(5) 0.042(6) 0.060(5) 0.025(4) -0.031(4) -0.015(5) C56 0.074(6) 0.026(6) 0.074(5) -0.018(4) 0.012(4) -0.009(4) C57 0.064(5) 0.026(5) 0.069(5) 0.016(4) 0.017(4) 0.000(4) C58 0.048(4) 0.042(6) 0.057(4) 0.000(4) 0.001(3) 0.017(4) C59 0.059(5) 0.043(6) 0.049(4) -0.006(4) -0.014(3) -0.012(4) C60 0.151(15) 0.130(15) 0.135(11) -0.034(11) 0.065(11) -0.037(12) C61 0.191(14) 0.098(11) 0.078(7) 0.058(7) -0.003(8) 0.045(10) C62 0.252(19) 0.37(3) 0.066(7) -0.022(11) 0.042(9) 0.15(2) C63 0.093(8) 0.045(7) 0.091(7) 0.006(6) 0.024(6) 0.009(6) C64 0.085(7) 0.037(6) 0.102(7) 0.016(6) 0.033(6) 0.010(5) C65 0.114(9) 0.039(7) 0.084(6) -0.012(5) 0.020(6) -0.009(6) C66 0.045(5) 0.029(5) 0.073(5) 0.013(4) 0.018(4) 0.012(4) C67 0.107(7) 0.015(5) 0.069(5) -0.019(4) 0.010(5) 0.000(5) C68 0.105(8) 0.053(7) 0.063(5) 0.003(5) 0.011(5) 0.014(6) C69 0.071(7) 0.015(7) 0.060(6) 0.000 0.005(5) 0.000 C70 0.053(5) 0.050(7) 0.082(5) -0.002(5) 0.008(4) -0.010(4) C71 0.105(7) 0.061(7) 0.049(4) -0.003(4) 0.003(4) 0.024(6) C72 0.104(8) 0.099(10) 0.090(7) -0.032(7) -0.001(6) 0.000(7) C73 0.049(4) 0.022(5) 0.063(4) -0.003(4) 0.012(3) -0.002(4) C74 0.051(6) 0.035(8) 0.077(7) 0.000 0.001(6) 0.000 C75 0.039(6) 0.024(7) 0.068(7) 0.000 -0.004(5) 0.000 C76 0.058(5) 0.039(6) 0.050(4) -0.011(4) -0.002(4) 0.001(4) C77 0.059(5) 0.047(7) 0.067(5) 0.005(5) -0.002(4) 0.004(5) C78 0.068(5) 0.039(6) 0.068(5) -0.004(5) 0.004(4) 0.006(5) C80 0.071(6) 0.036(6) 0.067(5) -0.004(5) 0.018(4) 0.010(5) C81 0.088(6) 0.035(6) 0.071(5) -0.006(5) 0.013(5) 0.004(5) C82 0.077(6) 0.050(7) 0.080(6) 0.009(5) -0.003(5) 0.023(5) C83 0.120(9) 0.061(8) 0.090(7) 0.028(6) 0.041(6) -0.005(7) C84 0.123(9) 0.047(7) 0.088(7) 0.039(6) 0.063(7) 0.027(7) C85 0.135(10) 0.059(8) 0.120(9) 0.029(7) 0.065(8) -0.010(7) C86 0.077(6) 0.034(6) 0.098(7) -0.009(5) 0.019(5) -0.008(5) C87 0.116(9) 0.092(10) 0.139(10) 0.012(8) 0.033(8) -0.024(8) C88 0.110(9) 0.149(13) 0.118(9) 0.067(9) -0.037(7) -0.033(8) C94 0.207(15) 0.23(2) 0.146(11) -0.028(12) 0.071(11) -0.174(16) C95 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) C96 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) C97 0.166(4) 0.189(6) 0.129(3) 0.001(4) 0.077(3) -0.018(4) N1 0.101(7) 0.200(13) 0.111(6) -0.030(9) 0.013(6) 0.043(8) C92 0.113(9) 0.32(3) 0.113(10) -0.012(12) -0.007(8) 0.065(12) C93 0.169(13) 0.23(2) 0.147(11) -0.044(15) -0.016(10) -0.016(16) 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 O13 Zn1 O7 113.5(4) . 3_445 O13 Zn1 O5 121.8(4) . 4_545 O7 Zn1 O5 113.8(3) 3_445 4_545 O13 Zn1 O2 112.8(4) . . O7 Zn1 O2 95.4(4) 3_445 . O5 Zn1 O2 94.2(3) 4_545 . O20 Zn2 O17 129.6(13) . 4_645 O20 Zn2 O19 94.3(15) . . O17 Zn2 O19 108.9(5) 4_645 . O20 Zn2 O10 103.0(12) . . O17 Zn2 O10 116.6(5) 4_645 . O19 Zn2 O10 98.1(6) . . C1 O2 Zn1 114.8(10) . . C4 O3 C2 119.1(10) . . C33 O5 Zn1 119.6(7) . 4 C36 O6 C34 120.2(7) . . C23 O7 Zn1 120.7(9) . 3_554 C25 O9 C24 120.6(11) . . C12 O10 Zn2 127.7(11) . . C15 O12 C13 110.7(12) . . C60 O13 Zn1 115.8(11) . . C63 O15 C61 110.9(9) . . C96 O17 Zn2 123.8(9) . 4_655 C97 O18 C84 122.5(11) . . O1 C1 O2 127.4(16) . . O1 C1 C2 120.0(13) . . O2 C1 C2 111.7(12) . . O3 C2 C1 107.2(9) . . O3 C2 C3 105.5(9) . . C1 C2 C3 113.3(10) . . O3 C2 H2 110.2 . . C1 C2 H2 110.2 . . C3 C2 H2 110.2 . . C2 C3 H3A 109.5 . . C2 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . C2 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . O3 C4 C5 124.6(9) . . O3 C4 C9 116.5(12) . . C5 C4 C9 118.1(10) . . C6 C5 C4 119.2(8) . . C6 C5 H5 120.4 . . C4 C5 H5 120.4 . . C5 C6 C7 120.2(9) . . C5 C6 C10 121.8(9) . . C7 C6 C10 117.9(9) . . C6 C7 C8 121.8(8) . . C6 C7 C44 121.6(9) . . C8 C7 C44 116.5(7) . . C9 C8 C7 116.7(8) . . C9 C8 C11 119.4(10) . . C7 C8 C11 123.9(8) . . C8 C9 C4 123.4(11) . . C8 C9 H9 118.3 . . C4 C9 H9 118.3 . . C6 C10 H10A 109.5 . . C6 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . C6 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C8 C11 H11A 109.5 . . C8 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . C8 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . O11 C12 O10 118.6(17) . . O11 C12 C13 121.8(18) . . O10 C12 C13 119.2(18) . . C12 C13 O12 115.2(13) . . C12 C13 C14 105.6(12) . . O12 C13 C14 106.4(15) . . C12 C13 H13 109.8 . . O12 C13 H13 109.8 . . C14 C13 H13 109.8 . . C13 C14 H14A 109.5 . . C13 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . C13 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C16 C15 C20 121.2(9) . . C16 C15 O12 124.3(14) . . C20 C15 O12 114.5(13) . . C15 C16 C17 122.1(11) . . C15 C16 H16 119.0 . . C17 C16 H16 119.0 . . C16 C17 C18 113.6(11) . . C16 C17 C21 121.9(11) . . C18 C17 C21 124.2(9) . . C19 C18 C17 124.5(9) . . C19 C18 C46 121.3(8) . . C17 C18 C46 114.0(10) . . C20 C19 C18 116.0(10) . . C20 C19 C22 124.4(9) . . C18 C19 C22 119.6(7) . . C19 C20 C15 122.6(10) . . C19 C20 H20 118.7 . . C15 C20 H20 118.7 . . C17 C21 H21A 109.5 . . C17 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C17 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C19 C22 H22A 109.5 . . C19 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C19 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . O8 C23 O7 126.0(12) . . O8 C23 C24 122.4(17) . . O7 C23 C24 111.3(15) . . O9 C24 C23 112.8(10) . . O9 C24 C94 101.0(13) . . C23 C24 C94 110.4(12) . . O9 C24 H24 110.8 . . C23 C24 H24 110.8 . . C94 C24 H24 110.8 . . C30 C25 C26 121.4(11) . . C30 C25 O9 119.8(13) . . C26 C25 O9 118.8(10) . . C25 C26 C27 117.2(10) . . C25 C26 H26 121.4 . . C27 C26 H26 121.4 . . C28 C27 C26 118.8(10) . . C28 C27 C31 119.7(9) . . C26 C27 C31 121.5(10) . . C29 C28 C27 118.8(8) . . C29 C28 C51 121.0(8) . . C27 C28 C51 120.2(8) . . C30 C29 C28 117.8(9) . . C30 C29 C32 121.0(11) . . C28 C29 C32 120.8(9) . . C25 C30 C29 125.9(11) . . C25 C30 H30 117.0 . . C29 C30 H30 117.0 . . C27 C31 H31A 109.5 . . C27 C31 H31B 109.5 . . H31A C31 H31B 109.5 . . C27 C31 H31C 109.5 . . H31A C31 H31C 109.5 . . H31B C31 H31C 109.5 . . C29 C32 H32A 109.5 . . C29 C32 H32B 109.5 . . H32A C32 H32B 109.5 . . C29 C32 H32C 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . O4 C33 O5 129.1(12) . . O4 C33 C34 117.2(11) . . O5 C33 C34 113.5(10) . . O6 C34 C33 114.8(10) . . O6 C34 C35 101.5(9) . . C33 C34 C35 111.2(10) . . O6 C34 H34 109.7 . . C33 C34 H34 109.7 . . C35 C34 H34 109.7 . . C34 C35 H35A 109.5 . . C34 C35 H35B 109.5 . . H35A C35 H35B 109.5 . . C34 C35 H35C 109.5 . . H35A C35 H35C 109.5 . . H35B C35 H35C 109.5 . . C37 C36 C41 123.7(8) . . C37 C36 O6 118.2(9) . . C41 C36 O6 118.1(9) . . C36 C37 C38 120.8(9) . . C36 C37 H37 119.6 . . C38 C37 H37 119.6 . . C37 C38 C39 118.2(8) . . C37 C38 C42 119.4(9) . . C39 C38 C42 122.2(8) . . C40 C39 C38 120.1(7) . . C40 C39 C53 121.8(8) . . C38 C39 C53 117.8(8) . . C39 C40 C41 119.1(8) . . C39 C40 C43 120.0(7) . . C41 C40 C43 120.9(8) . . C36 C41 C40 117.8(8) . . C36 C41 H41 121.1 . . C40 C41 H41 121.1 . . C38 C42 H42A 109.5 . . C38 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . C38 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . C40 C43 H43A 109.5 . . C40 C43 H43B 109.5 . . H43A C43 H43B 109.5 . . C40 C43 H43C 109.5 . . H43A C43 H43C 109.5 . . H43B C43 H43C 109.5 . . C45 C44 C57 120.7(7) . . C45 C44 C7 119.6(7) . . C57 C44 C7 118.9(7) . . C44 C45 C46 119.9(7) . . C44 C45 H45 120.1 . . C46 C45 H45 120.1 . . C45 C46 C47 123.8(7) . . C45 C46 C18 118.8(7) . . C47 C46 C18 117.4(8) . . C48 C47 C46 125.1(7) . . C48 C47 C58 121.7(6) . . C46 C47 C58 112.8(8) . . C49 C48 C47 122.7(7) . . C49 C48 H48 118.6 . . C47 C48 H48 118.6 . . C48 C49 C50 120.6(8) . . C48 C49 H49 119.7 . . C50 C49 H49 119.7 . . C59 C50 C51 118.9(6) . . C59 C50 C49 119.3(6) . . C51 C50 C49 121.8(7) . . C52 C51 C28 122.6(7) . . C52 C51 C50 117.3(7) . . C28 C51 C50 120.1(7) . . C51 C52 C53 124.6(7) . . C51 C52 H52 117.7 . . C53 C52 H52 117.7 . . C54 C53 C52 117.8(7) . . C54 C53 C39 124.5(7) . . C52 C53 C39 117.7(7) . . C53 C54 C55 122.1(7) . . C53 C54 C59 119.7(8) . . C55 C54 C59 118.2(7) . . C56 C55 C54 123.2(7) . . C56 C55 H55 118.4 . . C54 C55 H55 118.4 . . C55 C56 C57 120.3(8) . . C55 C56 H56 119.8 . . C57 C56 H56 119.8 . . C58 C57 C44 118.1(7) . . C58 C57 C56 120.1(7) . . C44 C57 C56 121.8(7) . . C57 C58 C47 124.7(7) . . C57 C58 C59 120.6(7) . . C47 C58 C59 114.6(7) . . C50 C59 C54 121.6(7) . . C50 C59 C58 120.7(6) . . C54 C59 C58 117.6(7) . . O14 C60 O13 124.1(18) . . O14 C60 C61 120.6(16) . . O13 C60 C61 114.3(14) . . O15 C61 C62 105.7(11) . . O15 C61 C60 110.5(10) . . C62 C61 C60 105.3(12) . . O15 C61 H61 111.7 . . C62 C61 H61 111.7 . . C60 C61 H61 111.7 . . C61 C62 H62A 109.5 . . C61 C62 H62B 109.5 . . H62A C62 H62B 109.5 . . C61 C62 H62C 109.5 . . H62A C62 H62C 109.5 . . H62B C62 H62C 109.5 . . C64 C63 O15 124.8(9) . . C64 C63 C68 122.0(9) . . O15 C63 C68 113.2(10) . . C63 C64 C65 117.4(9) . . C63 C64 H64 121.3 . . C65 C64 H64 121.3 . . C66 C65 C64 120.2(9) . . C66 C65 C72 122.1(8) . . C64 C65 C72 117.6(10) . . C65 C66 C67 119.7(8) . . C65 C66 C70 120.5(8) . . C67 C66 C70 119.8(7) . . C68 C67 C66 119.1(9) . . C68 C67 C71 122.1(8) . . C66 C67 C71 118.8(7) . . C67 C68 C63 121.3(10) . . C67 C68 H68 119.3 . . C63 C68 H68 119.3 . . C70 C69 C70 120.4(11) . 2_556 C70 C69 H69 119.8 . . C70 C69 H69 119.8 2_556 . C69 C70 C73 120.6(8) . . C69 C70 C66 118.7(8) . . C73 C70 C66 120.7(7) . . C67 C71 H71A 109.5 . . C67 C71 H71B 109.5 . . H71A C71 H71B 109.5 . . C67 C71 H71C 109.5 . . H71A C71 H71C 109.5 . . H71B C71 H71C 109.5 . . C65 C72 H72A 109.5 . . C65 C72 H72B 109.5 . . H72A C72 H72B 109.5 . . C65 C72 H72C 109.5 . . H72A C72 H72C 109.5 . . H72B C72 H72C 109.5 . . C74 C73 C78 123.3(8) . . C74 C73 C70 116.3(8) . . C78 C73 C70 120.2(7) . . C73 C74 C73 125.6(11) . 2_556 C73 C74 C75 117.2(6) . . C73 C74 C75 117.2(6) 2_556 . C74 C75 C76 121.4(5) . . C74 C75 C76 121.4(5) . 2_556 C76 C75 C76 117.3(10) . 2_556 C80 C76 C77 126.1(8) . . C80 C76 C75 120.2(8) . . C77 C76 C75 113.8(8) . . C78 C77 C76 126.3(8) . . C78 C77 H77 116.9 . . C76 C77 H77 116.9 . . C77 C78 C73 118.0(8) . . C77 C78 H78 121.0 . . C73 C78 H78 121.0 . . C80 C79 C80 128.4(15) 2_556 . C80 C79 H79 115.8 2_556 . C80 C79 H79 115.8 . . C79 C80 C76 117.0(10) . . C79 C80 C81 125.7(10) . . C76 C80 C81 117.2(8) . . C82 C81 C86 114.4(9) . . C82 C81 C80 122.5(9) . . C86 C81 C80 122.6(8) . . C81 C82 C83 124.8(9) . . C81 C82 C88 115.9(8) . . C83 C82 C88 118.9(9) . . C84 C83 C82 118.0(10) . . C84 C83 H83 121.0 . . C82 C83 H83 121.0 . . C83 C84 O18 119.8(12) . . C83 C84 C85 120.4(9) . . O18 C84 C85 119.4(11) . . C86 C85 C84 122.2(10) . . C86 C85 H85 118.9 . . C84 C85 H85 118.9 . . C85 C86 C81 118.9(10) . . C85 C86 C87 125.7(10) . . C81 C86 C87 115.2(8) . . C86 C87 H87A 109.5 . . C86 C87 H87B 109.5 . . H87A C87 H87B 109.5 . . C86 C87 H87C 109.5 . . H87A C87 H87C 109.5 . . H87B C87 H87C 109.5 . . C82 C88 H88A 109.5 . . C82 C88 H88B 109.5 . . H88A C88 H88B 109.5 . . C82 C88 H88C 109.5 . . H88A C88 H88C 109.5 . . H88B C88 H88C 109.5 . . C24 C94 H94A 109.5 . . C24 C94 H94B 109.5 . . H94A C94 H94B 109.5 . . C24 C94 H94C 109.5 . . H94A C94 H94C 109.5 . . H94B C94 H94C 109.5 . . C97 C95 H95A 109.5 . . C97 C95 H95B 109.5 . . H95A C95 H95B 109.5 . . C97 C95 H95C 109.5 . . H95A C95 H95C 109.5 . . H95B C95 H95C 109.5 . . O16 C96 C97 123.7(19) . . O16 C96 O17 98.0(16) . . C97 C96 O17 134.4(19) . . C96 C97 O18 115.3(18) . . C96 C97 C95 101.7(12) . . O18 C97 C95 111.0(13) . . C96 C97 H97 109.5 . . O18 C97 H97 109.5 . . C95 C97 H97 109.5 . . C92 N1 C93 102.3(9) . . C92 N1 H1A 111.2 . . C93 N1 H1A 110.8 . . C92 N1 H1B 112.2 . . C93 N1 H1B 111.0 . . H1A N1 H1B 109.1 . . N1 C92 H92A 109.5 . . N1 C92 H92B 109.5 . . H92A C92 H92B 109.5 . . N1 C92 H92C 109.5 . . H92A C92 H92C 109.5 . . H92B C92 H92C 109.5 . . N1 C93 H93A 109.5 . . N1 C93 H93B 109.5 . . H93A C93 H93B 109.5 . . N1 C93 H93C 109.5 . . H93A C93 H93C 109.5 . . H93B C93 H93C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O13 1.900(8) . Zn1 O7 1.976(9) 3_445 Zn1 O5 2.031(10) 4_545 Zn1 O2 2.086(8) . Zn2 O20 1.39(2) . Zn2 O17 1.714(9) 4_645 Zn2 O19 1.899(9) . Zn2 O10 1.921(13) . O1 C1 1.159(12) . O2 C1 1.186(13) . O3 C4 1.333(12) . O3 C2 1.426(12) . O4 C33 1.211(12) . O5 C33 1.279(12) . O5 Zn1 2.031(10) 4 O6 C36 1.392(10) . O6 C34 1.413(10) . O7 C23 1.267(18) . O7 Zn1 1.976(9) 3_554 O8 C23 1.203(17) . O9 C25 1.435(13) . O9 C24 1.457(14) . O10 C12 1.398(19) . O11 C12 1.178(17) . O12 C15 1.409(11) . O12 C13 1.469(17) . O13 C60 1.284(17) . O14 C60 1.274(16) . O15 C63 1.383(11) . O15 C61 1.517(14) . O16 C96 1.36(2) . O17 C96 1.46(2) . O17 Zn2 1.714(9) 4_655 O18 C97 1.383(18) . O18 C84 1.386(12) . C1 C2 1.536(17) . C2 C3 1.561(17) . C2 H2 0.9800 . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . C4 C5 1.407(15) . C4 C9 1.417(13) . C5 C6 1.358(13) . C5 H5 0.9300 . C6 C7 1.401(11) . C6 C10 1.528(15) . C7 C8 1.405(12) . C7 C44 1.586(12) . C8 C9 1.333(12) . C8 C11 1.496(12) . C9 H9 0.9300 . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C12 C13 1.46(2) . C13 C14 1.517(19) . C13 H13 0.9800 . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . C15 C16 1.349(17) . C15 C20 1.366(17) . C16 C17 1.409(16) . C16 H16 0.9300 . C17 C18 1.449(13) . C17 C21 1.535(15) . C18 C19 1.385(14) . C18 C46 1.554(12) . C19 C20 1.366(11) . C19 C22 1.449(12) . C20 H20 0.9300 . C21 H21A 0.9600 . C21 H21B 0.9600 . C21 H21C 0.9600 . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . C23 C24 1.544(16) . C24 C94 1.58(2) . C24 H24 0.9800 . C25 C30 1.304(14) . C25 C26 1.308(16) . C26 C27 1.476(13) . C26 H26 0.9300 . C27 C28 1.400(11) . C27 C31 1.567(15) . C28 C29 1.371(12) . C28 C51 1.433(11) . C29 C30 1.337(13) . C29 C32 1.531(12) . C30 H30 0.9300 . C31 H31A 0.9600 . C31 H31B 0.9600 . C31 H31C 0.9600 . C32 H32A 0.9600 . C32 H32B 0.9600 . C32 H32C 0.9600 . C33 C34 1.488(15) . C34 C35 1.530(16) . C34 H34 0.9800 . C35 H35A 0.9600 . C35 H35B 0.9600 . C35 H35C 0.9600 . C36 C37 1.289(12) . C36 C41 1.377(13) . C37 C38 1.369(12) . C37 H37 0.9300 . C38 C39 1.398(11) . C38 C42 1.528(12) . C39 C40 1.379(11) . C39 C53 1.497(10) . C40 C41 1.383(12) . C40 C43 1.603(12) . C41 H41 0.9300 . C42 H42A 0.9600 . C42 H42B 0.9600 . C42 H42C 0.9600 . C43 H43A 0.9600 . C43 H43B 0.9600 . C43 H43C 0.9600 . C44 C45 1.359(10) . C44 C57 1.412(10) . C45 C46 1.365(11) . C45 H45 0.9300 . C46 C47 1.404(10) . C47 C48 1.394(12) . C47 C58 1.450(10) . C48 C49 1.321(10) . C48 H48 0.9300 . C49 C50 1.460(10) . C49 H49 0.9300 . C50 C59 1.395(10) . C50 C51 1.443(9) . C51 C52 1.370(10) . C52 C53 1.437(11) . C52 H52 0.9300 . C53 C54 1.359(10) . C54 C55 1.401(11) . C54 C59 1.447(10) . C55 C56 1.347(10) . C55 H55 0.9300 . C56 C57 1.456(11) . C56 H56 0.9300 . C57 C58 1.331(11) . C58 C59 1.498(10) . C60 C61 1.58(2) . C61 C62 1.559(16) . C61 H61 0.9800 . C62 H62A 0.9600 . C62 H62B 0.9600 . C62 H62C 0.9600 . C63 C64 1.368(13) . C63 C68 1.398(13) . C64 C65 1.434(13) . C64 H64 0.9300 . C65 C66 1.390(12) . C65 C72 1.575(13) . C66 C67 1.431(11) . C66 C70 1.505(11) . C67 C68 1.335(12) . C67 C71 1.500(12) . C68 H68 0.9300 . C69 C70 1.390(10) . C69 C70 1.390(10) 2_556 C69 H69 0.9300 . C70 C73 1.458(11) . C71 H71A 0.9600 . C71 H71B 0.9600 . C71 H71C 0.9600 . C72 H72A 0.9600 . C72 H72B 0.9600 . C72 H72C 0.9600 . C73 C74 1.380(9) . C73 C78 1.410(11) . C74 C73 1.380(9) 2_556 C74 C75 1.431(15) . C75 C76 1.451(10) . C75 C76 1.451(10) 2_556 C76 C80 1.395(10) . C76 C77 1.442(11) . C77 C78 1.301(11) . C77 H77 0.9300 . C78 H78 0.9300 . C79 C80 1.343(10) 2_556 C79 C80 1.344(10) . C79 H79 0.9300 . C80 C81 1.458(12) . C81 C82 1.383(12) . C81 C86 1.451(12) . C82 C83 1.397(12) . C82 C88 1.529(14) . C83 C84 1.316(14) . C83 H83 0.9300 . C84 C85 1.403(15) . C85 C86 1.365(13) . C85 H85 0.9300 . C86 C87 1.585(15) . C87 H87A 0.9600 . C87 H87B 0.9600 . C87 H87C 0.9600 . C88 H88A 0.9600 . C88 H88B 0.9600 . C88 H88C 0.9600 . C94 H94A 0.9600 . C94 H94B 0.9600 . C94 H94C 0.9600 . C95 C97 1.487(18) . C95 H95A 0.9600 . C95 H95B 0.9600 . C95 H95C 0.9600 . C96 C97 1.37(2) . C97 H97 0.9800 . N1 C92 1.459(15) . N1 C93 1.529(16) . N1 H1A 0.8900 . N1 H1B 0.8899 . C92 H92A 0.9600 . C92 H92B 0.9600 . C92 H92C 0.9600 . C93 H93A 0.9600 . C93 H93B 0.9600 . C93 H93C 0.9600 . 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_4 Zn1 O2 C1 O1 2(2) . . Zn1 O2 C1 C2 -167.0(7) . . C4 O3 C2 C1 87.4(11) . . C4 O3 C2 C3 -151.6(9) . . O1 C1 C2 O3 39.6(17) . . O2 C1 C2 O3 -150.3(11) . . O1 C1 C2 C3 -76.3(16) . . O2 C1 C2 C3 93.7(15) . . C2 O3 C4 C5 -26.5(13) . . C2 O3 C4 C9 163.4(8) . . O3 C4 C5 C6 -176.6(8) . . C9 C4 C5 C6 -6.7(13) . . C4 C5 C6 C7 2.3(13) . . C4 C5 C6 C10 -174.0(9) . . C5 C6 C7 C8 0.1(12) . . C10 C6 C7 C8 176.6(8) . . C5 C6 C7 C44 -178.0(8) . . C10 C6 C7 C44 -1.6(12) . . C6 C7 C8 C9 2.2(12) . . C44 C7 C8 C9 -179.6(8) . . C6 C7 C8 C11 -179.7(8) . . C44 C7 C8 C11 -1.5(12) . . C7 C8 C9 C4 -7.1(14) . . C11 C8 C9 C4 174.7(8) . . O3 C4 C9 C8 -179.8(9) . . C5 C4 C9 C8 9.5(14) . . Zn2 O10 C12 O11 -2(2) . . Zn2 O10 C12 C13 170.8(10) . . O11 C12 C13 O12 24(2) . . O10 C12 C13 O12 -148.4(15) . . O11 C12 C13 C14 -93(2) . . O10 C12 C13 C14 94.5(18) . . C15 O12 C13 C12 70.0(16) . . C15 O12 C13 C14 -173.4(10) . . C13 O12 C15 C16 1.2(14) . . C13 O12 C15 C20 -175.8(9) . . C20 C15 C16 C17 -2.0(16) . . O12 C15 C16 C17 -178.8(8) . . C15 C16 C17 C18 2.6(13) . . C15 C16 C17 C21 176.3(10) . . C16 C17 C18 C19 -1.3(12) . . C21 C17 C18 C19 -174.9(9) . . C16 C17 C18 C46 172.8(7) . . C21 C17 C18 C46 -0.7(12) . . C17 C18 C19 C20 -0.5(12) . . C46 C18 C19 C20 -174.3(7) . . C17 C18 C19 C22 -179.8(8) . . C46 C18 C19 C22 6.4(12) . . C18 C19 C20 C15 1.3(13) . . C22 C19 C20 C15 -179.5(9) . . C16 C15 C20 C19 0.0(15) . . O12 C15 C20 C19 177.0(8) . . Zn1 O7 C23 O8 0(2) 3_554 . Zn1 O7 C23 C24 -174.4(9) 3_554 . C25 O9 C24 C23 65.8(18) . . C25 O9 C24 C94 -176.4(10) . . O8 C23 C24 O9 31(2) . . O7 C23 C24 O9 -154.2(13) . . O8 C23 C24 C94 -80.8(17) . . O7 C23 C24 C94 93.7(18) . . C24 O9 C25 C30 172.7(10) . . C24 O9 C25 C26 -7.6(16) . . C30 C25 C26 C27 2.2(16) . . O9 C25 C26 C27 -177.6(8) . . C25 C26 C27 C28 -1.2(12) . . C25 C26 C27 C31 -179.9(10) . . C26 C27 C28 C29 1.4(11) . . C31 C27 C28 C29 -179.9(8) . . C26 C27 C28 C51 179.6(7) . . C31 C27 C28 C51 -1.7(11) . . C27 C28 C29 C30 -2.4(12) . . C51 C28 C29 C30 179.4(7) . . C27 C28 C29 C32 -174.9(7) . . C51 C28 C29 C32 6.9(13) . . C26 C25 C30 C29 -3.6(18) . . O9 C25 C30 C29 176.2(9) . . C28 C29 C30 C25 3.6(15) . . C32 C29 C30 C25 176.1(10) . . Zn1 O5 C33 O4 -1.2(15) 4 . Zn1 O5 C33 C34 173.2(6) 4 . C36 O6 C34 C33 78.8(11) . . C36 O6 C34 C35 -161.1(10) . . O4 C33 C34 O6 14.7(13) . . O5 C33 C34 O6 -160.4(8) . . O4 C33 C34 C35 -99.8(11) . . O5 C33 C34 C35 85.1(11) . . C34 O6 C36 C37 170.2(10) . . C34 O6 C36 C41 -9.0(13) . . C41 C36 C37 C38 1.3(16) . . O6 C36 C37 C38 -177.9(9) . . C36 C37 C38 C39 -5.1(15) . . C36 C37 C38 C42 179.4(10) . . C37 C38 C39 C40 5.3(13) . . C42 C38 C39 C40 -179.3(9) . . C37 C38 C39 C53 -179.4(8) . . C42 C38 C39 C53 -4.1(12) . . C38 C39 C40 C41 -1.8(13) . . C53 C39 C40 C41 -176.9(8) . . C38 C39 C40 C43 178.0(8) . . C53 C39 C40 C43 2.9(12) . . C37 C36 C41 C40 2.4(15) . . O6 C36 C41 C40 -178.4(9) . . C39 C40 C41 C36 -2.0(14) . . C43 C40 C41 C36 178.2(9) . . C6 C7 C44 C45 86.2(10) . . C8 C7 C44 C45 -92.0(9) . . C6 C7 C44 C57 -104.1(9) . . C8 C7 C44 C57 77.7(10) . . C57 C44 C45 C46 -0.5(13) . . C7 C44 C45 C46 169.0(8) . . C44 C45 C46 C47 0.9(13) . . C44 C45 C46 C18 -179.0(8) . . C19 C18 C46 C45 -105.2(10) . . C17 C18 C46 C45 80.5(9) . . C19 C18 C46 C47 74.9(10) . . C17 C18 C46 C47 -99.5(9) . . C45 C46 C47 C48 -174.2(8) . . C18 C46 C47 C48 5.8(12) . . C45 C46 C47 C58 -1.7(11) . . C18 C46 C47 C58 178.2(7) . . C46 C47 C48 C49 177.9(8) . . C58 C47 C48 C49 6.0(13) . . C47 C48 C49 C50 -3.5(12) . . C48 C49 C50 C59 2.2(11) . . C48 C49 C50 C51 -176.7(7) . . C29 C28 C51 C52 84.7(11) . . C27 C28 C51 C52 -93.5(10) . . C29 C28 C51 C50 -92.4(10) . . C27 C28 C51 C50 89.4(9) . . C59 C50 C51 C52 1.1(11) . . C49 C50 C51 C52 -180.0(7) . . C59 C50 C51 C28 178.4(7) . . C49 C50 C51 C28 -2.7(11) . . C28 C51 C52 C53 179.4(8) . . C50 C51 C52 C53 -3.4(12) . . C51 C52 C53 C54 3.9(12) . . C51 C52 C53 C39 -176.2(8) . . C40 C39 C53 C54 81.7(11) . . C38 C39 C53 C54 -93.5(9) . . C40 C39 C53 C52 -98.2(9) . . C38 C39 C53 C52 86.7(9) . . C52 C53 C54 C55 -179.2(8) . . C39 C53 C54 C55 0.9(12) . . C52 C53 C54 C59 -2.0(11) . . C39 C53 C54 C59 178.1(8) . . C53 C54 C55 C56 176.1(8) . . C59 C54 C55 C56 -1.1(12) . . C54 C55 C56 C57 -0.9(13) . . C45 C44 C57 C58 1.0(12) . . C7 C44 C57 C58 -168.6(8) . . C45 C44 C57 C56 -178.2(8) . . C7 C44 C57 C56 12.2(12) . . C55 C56 C57 C58 2.0(12) . . C55 C56 C57 C44 -178.8(8) . . C44 C57 C58 C47 -2.1(12) . . C56 C57 C58 C47 177.2(7) . . C44 C57 C58 C59 179.7(7) . . C56 C57 C58 C59 -1.0(11) . . C48 C47 C58 C57 175.1(8) . . C46 C47 C58 C57 2.4(11) . . C48 C47 C58 C59 -6.6(11) . . C46 C47 C58 C59 -179.3(6) . . C51 C50 C59 C54 0.5(11) . . C49 C50 C59 C54 -178.4(7) . . C51 C50 C59 C58 175.7(6) . . C49 C50 C59 C58 -3.3(11) . . C53 C54 C59 C50 0.0(12) . . C55 C54 C59 C50 177.3(8) . . C53 C54 C59 C58 -175.3(7) . . C55 C54 C59 C58 2.0(10) . . C57 C58 C59 C50 -176.3(8) . . C47 C58 C59 C50 5.3(10) . . C57 C58 C59 C54 -0.9(10) . . C47 C58 C59 C54 -179.3(7) . . Zn1 O13 C60 O14 7.7(18) . . Zn1 O13 C60 C61 176.6(8) . . C63 O15 C61 C62 -164.8(11) . . C63 O15 C61 C60 81.8(12) . . O14 C60 C61 O15 10.0(18) . . O13 C60 C61 O15 -159.3(10) . . O14 C60 C61 C62 -103.6(16) . . O13 C60 C61 C62 87.1(15) . . C61 O15 C63 C64 -12.7(13) . . C61 O15 C63 C68 170.1(8) . . O15 C63 C64 C65 179.8(9) . . C68 C63 C64 C65 -3.2(14) . . C63 C64 C65 C66 -1.2(14) . . C63 C64 C65 C72 -177.2(9) . . C64 C65 C66 C67 2.0(13) . . C72 C65 C66 C67 177.9(9) . . C64 C65 C66 C70 -179.6(8) . . C72 C65 C66 C70 -3.7(14) . . C65 C66 C67 C68 1.7(13) . . C70 C66 C67 C68 -176.8(8) . . C65 C66 C67 C71 -178.8(8) . . C70 C66 C67 C71 2.8(12) . . C66 C67 C68 C63 -6.1(14) . . C71 C67 C68 C63 174.3(9) . . C64 C63 C68 C67 7.1(15) . . O15 C63 C68 C67 -175.6(8) . . C70 C69 C70 C73 0.5(5) 2_556 . C70 C69 C70 C66 178.6(8) 2_556 . C65 C66 C70 C69 -95.4(9) . . C67 C66 C70 C69 83.0(9) . . C65 C66 C70 C73 82.7(10) . . C67 C66 C70 C73 -98.8(9) . . C69 C70 C73 C74 -0.9(10) . . C66 C70 C73 C74 -179.0(6) . . C69 C70 C73 C78 -176.0(6) . . C66 C70 C73 C78 5.8(11) . . C78 C73 C74 C73 175.4(8) . 2_556 C70 C73 C74 C73 0.4(5) . 2_556 C78 C73 C74 C75 -4.6(8) . . C70 C73 C74 C75 -179.6(5) . . C73 C74 C75 C76 3.1(5) . . C73 C74 C75 C76 -176.9(5) 2_556 . C73 C74 C75 C76 -176.9(5) . 2_556 C73 C74 C75 C76 3.1(5) 2_556 2_556 C74 C75 C76 C80 179.5(6) . . C76 C75 C76 C80 -0.5(6) 2_556 . C74 C75 C76 C77 -0.9(7) . . C76 C75 C76 C77 179.1(7) 2_556 . C80 C76 C77 C78 179.4(9) . . C75 C76 C77 C78 -0.1(11) . . C76 C77 C78 C73 -1.2(13) . . C74 C73 C78 C77 3.7(11) . . C70 C73 C78 C77 178.5(7) . . C80 C79 C80 C76 -0.5(6) 2_556 . C80 C79 C80 C81 176.0(10) 2_556 . C77 C76 C80 C79 -178.7(6) . . C75 C76 C80 C79 0.9(12) . . C77 C76 C80 C81 4.6(14) . . C75 C76 C80 C81 -175.9(6) . . C79 C80 C81 C82 -96.0(11) . . C76 C80 C81 C82 80.5(12) . . C79 C80 C81 C86 74.8(12) . . C76 C80 C81 C86 -108.7(10) . . C86 C81 C82 C83 13.1(14) . . C80 C81 C82 C83 -175.5(9) . . C86 C81 C82 C88 -174.8(9) . . C80 C81 C82 C88 -3.4(14) . . C81 C82 C83 C84 -12.9(16) . . C88 C82 C83 C84 175.3(11) . . C82 C83 C84 O18 -179.5(10) . . C82 C83 C84 C85 7.2(16) . . C97 O18 C84 C83 168.3(13) . . C97 O18 C84 C85 -18.3(18) . . C83 C84 C85 C86 -3.3(17) . . O18 C84 C85 C86 -176.7(10) . . C84 C85 C86 C81 4.0(16) . . C84 C85 C86 C87 178.2(11) . . C82 C81 C86 C85 -8.3(13) . . C80 C81 C86 C85 -179.8(9) . . C82 C81 C86 C87 176.9(9) . . C80 C81 C86 C87 5.4(13) . . Zn2 O17 C96 O16 97.3(13) 4_655 . Zn2 O17 C96 C97 -105.4(18) 4_655 . O16 C96 C97 O18 17(2) . . O17 C96 C97 O18 -135.5(18) . . O16 C96 C97 C95 -103.0(17) . . O17 C96 C97 C95 104.4(19) . . C84 O18 C97 C96 78.0(17) . . C84 O18 C97 C95 -167.1(12) . .