#------------------------------------------------------------------------------ #$Date: 2016-05-17 06:00:11 +0300 (Tue, 17 May 2016) $ #$Revision: 182976 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225244.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_7225244 loop_ _publ_author_name 'Kumari, Harshita' 'Mayhan, Collin' 'Barnes, Charles L.' 'Deakyne, Carol' 'Atwood, Jerry L.' _publ_section_title ; Metal-exchange study of pyrogallol[4]arene based dimers ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C6CE00639F _journal_year 2016 _chemical_formula_moiety 'C139 H155 N7 O26 Zn8' _chemical_formula_sum 'C139 H155 N7 O26 Zn8' _chemical_formula_weight 2862.65 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-03-20 deposited with the CCDC. 2016-05-16 downloaded from the CCDC. ; _cell_angle_alpha 111.723(8) _cell_angle_beta 93.518(8) _cell_angle_gamma 102.470(8) _cell_formula_units_Z 2 _cell_length_a 17.042(10) _cell_length_b 19.312(11) _cell_length_c 25.505(15) _cell_measurement_reflns_used 1839 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 21.7 _cell_measurement_theta_min 2.2 _cell_volume 7521(8) _computing_cell_refinement 'APEX2 (Bruker AXS, 2008)' _computing_data_collection 'APEX2 (Bruker AXS, 2008)' _computing_data_reduction 'APEX2 (Bruker AXS, 2008)' _computing_molecular_graphics 'X-SEED, Barbour, 2001' _computing_publication_material 'CIFTAB (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.3220 _diffrn_reflns_av_unetI/netI 0.4399 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 63169 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 23.333 _diffrn_reflns_theta_max 23.333 _diffrn_reflns_theta_min 0.870 _diffrn_standards_decay_% 0.0 _exptl_absorpt_coefficient_mu 1.318 _exptl_absorpt_correction_T_max 0.78 _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Data were corrected for decay and absorption using the program SADABS (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of G\"ottingen, Germany). ; _exptl_crystal_colour Pale_Yellow _exptl_crystal_density_diffrn 1.264 _exptl_crystal_description Prism _exptl_crystal_F_000 2972 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _refine_diff_density_max 1.655 _refine_diff_density_min -1.194 _refine_diff_density_rms 0.212 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1195 _refine_ls_number_reflns 21624 _refine_ls_number_restraints 286 _refine_ls_restrained_S_all 1.003 _refine_ls_R_factor_all 0.3279 _refine_ls_R_factor_gt 0.1297 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3363 _refine_ls_wR_factor_ref 0.4460 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6162 _reflns_number_total 21624 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ce00639f2.cif _cod_data_source_block PgC6Zn _cod_database_code 7225244 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.656 _shelx_estimated_absorpt_t_max 0.779 _shelx_res_file ; C:\Xtals\atwood\Harshita\PgC6NiZn\pgznnibp_sq_s.res created by SHELXL-2014/7 TITL PgZnNiBPy CELL 0.71073 17.0424 19.3121 25.5047 111.723 93.518 102.470 ZERR 2.0000 0.0100 0.0113 0.0150 0.008 0.008 0.008 LATT 1 SFAC C H N O ZN UNIT 278 310 14 52 16 MERG 2 FMAP 2 GRID PLAN 20 TEMP -100 SIZE 0.2 0.3 0.35 BOND $H CONF DFIX 1.54 C7 C29 C29 C30 C30 C31 C31 C32 C32 C33 DFIX 1.54 C33 C34 DFIX 1.54 C14 C35 C35 C36 C36 C37 C37 C38 C38 C39 DFIX 1.54 C39 C40 DFIX 1.54 C21 C41 C41 C42 C42 C43 C43 C44 C44 C45 DFIX 1.54 C45 C46 DFIX 1.54 C28 C47 C47 C48 C48 C49 C49 C50 C50 C51 DFIX 1.54 C51 C52 DFIX 1.54 C59 C81 C81 C82 C82 C83 C83 C84 C84 C85 DFIX 1.54 C85 C86 DFIX 1.54 C66 C87 C87 C88 C88 C89 C89 C90 C90 C91 DFIX 1.54 C91 C92 DFIX 1.54 C73 C93 C93 C94 C94 C95 C95 C96 C96 C97 DFIX 1.54 C97 C98 DFIX 1.54 C80 C99 C99 C100 C100 C101 C101 C102 DFIX 1.54 C102 C103 C103 C104 DANG 2.5 C7 C30 C29 C31 C30 C32 C31 C33 C32 C34 DANG 2.5 C14 C36 C35 C37 C36 C38 C37 C39 C38 C40 DANG 2.5 C21 C42 C41 C43 C42 C44 C43 C45 C44 C46 DANG 2.5 C28 C48 C47 C49 C48 C50 C49 C51 C50 C52 DANG 2.5 C59 C82 C81 C83 C82 C84 C83 C85 C84 C86 DANG 2.5 C66 C88 C87 C89 C88 C90 C89 C91 C90 C92 DANG 2.5 C73 C94 C93 C95 C94 C96 C95 C97 C96 C98 DANG 2.5 C80 C100 C99 C101 C100 C102 C101 C103 DANG 2.5 C102 C104 FLAT N1L > C5L FLAT N4L > C10L FLAT N5L > C15L FLAT N6L > C20L FLAT N7L > C25L FLAT N8L > C30L ABIN L.S. 10 ACTA WGHT 0.200000 FVAR 0.04309 ZN1 5 -0.124443 1.013383 0.358743 11.00000 0.03218 0.06570 = 0.02107 -0.00291 0.00393 0.01955 O1 4 -0.214952 0.973295 0.289117 11.00000 0.02222 0.06279 = 0.01308 -0.00840 -0.00784 0.00140 C1 1 -0.295449 0.769111 0.189587 11.00000 0.04161 0.05274 = 0.00878 -0.00060 0.00166 0.01850 AFIX 43 H1 2 -0.327498 0.739795 0.152998 11.00000 -1.20000 AFIX 0 ZN2 5 -0.066249 1.109580 0.256705 11.00000 0.03531 0.06620 = 0.02848 0.00492 0.00338 0.01756 O2 4 -0.151009 0.899573 0.345682 11.00000 0.03229 0.04626 = 0.01549 -0.00974 0.00740 0.01508 ZN3 5 0.040001 1.065390 0.127031 11.00000 0.04245 0.07159 = 0.02628 0.00846 0.00373 0.01669 O3 4 -0.186021 0.742963 0.305924 11.00000 0.03761 0.06024 = 0.01809 0.00102 -0.00117 0.01277 ZN4 5 0.130081 0.903508 0.039792 11.00000 0.03556 0.07137 = 0.02231 0.00430 0.00124 0.01059 O4 4 -0.180383 1.033562 0.226727 11.00000 0.03718 0.08901 = 0.02806 -0.01412 0.00835 0.01804 ZN5 5 0.154246 0.717856 0.052183 11.00000 0.03668 0.06008 = 0.02322 -0.00529 0.00623 0.01448 O5 4 -0.051724 1.063690 0.173588 11.00000 0.01508 0.08557 = 0.02238 0.00147 0.00128 -0.00191 ZN6 5 0.096552 0.621105 0.154289 11.00000 0.03447 0.05868 = 0.02704 -0.00485 0.00484 0.01454 O6 4 -0.047718 0.981505 0.065130 11.00000 0.02195 0.07204 = 0.02319 -0.00267 -0.00207 0.00763 ZN7 5 -0.007323 0.667790 0.286198 11.00000 0.03373 0.05825 = 0.02431 -0.00557 0.00534 0.01211 O7 4 0.006524 0.874239 0.005813 11.00000 0.03739 0.06380 = 0.01687 -0.01552 0.00090 0.02196 ZN8 5 -0.099779 0.827983 0.372219 11.00000 0.02529 0.05874 = 0.02231 -0.00553 0.00255 0.01255 O8 4 0.101902 0.793044 0.030539 11.00000 0.01611 0.06516 = 0.03023 -0.00303 -0.00883 0.00654 O9 4 0.037062 0.649296 0.027085 11.00000 0.02904 0.05011 = 0.02903 -0.01594 -0.01216 0.00546 O10 4 0.000804 0.586586 0.088638 11.00000 0.01617 0.08418 = 0.04116 -0.03016 0.00034 0.02158 O11 4 0.006625 0.626972 0.202519 11.00000 0.02303 0.07396 = 0.01447 0.00113 0.00671 0.01393 O12 4 -0.124614 0.640370 0.253416 11.00000 0.05470 O13 4 0.057359 1.156425 0.281152 11.00000 0.04564 0.05576 = 0.01697 -0.00021 0.00499 0.02019 O14 4 -0.055097 1.079916 0.322574 11.00000 0.03091 0.06220 = 0.03883 -0.00602 0.02164 0.01743 O15 4 -0.013593 1.032120 0.406185 11.00000 0.03299 0.06505 = 0.02070 -0.00592 0.01065 0.02145 O16 4 0.001316 0.917308 0.416641 11.00000 0.01350 0.08266 = 0.01631 -0.00427 0.00731 0.02557 O17 4 -0.011773 0.769215 0.344940 11.00000 0.03260 O18 4 0.115339 0.717212 0.309343 11.00000 0.04171 0.05711 = 0.01655 0.00176 0.01218 0.01573 O19 4 0.182750 0.691163 0.226910 11.00000 0.01399 0.04843 = 0.02596 -0.01448 -0.00551 0.01363 O20 4 0.160739 0.691533 0.119644 11.00000 0.03677 0.02977 = 0.05595 -0.00449 0.03200 0.00015 O21 4 0.252973 0.807253 0.098833 11.00000 0.01685 0.08972 = 0.01074 -0.01508 0.00230 0.01673 O22 4 0.234397 0.924119 0.091248 11.00000 0.04652 O23 4 0.124323 1.004789 0.103097 11.00000 0.02490 0.07679 = 0.04159 0.01696 0.00470 0.02564 O24 4 0.122548 1.123013 0.197471 11.00000 0.03555 0.07531 = 0.03515 0.01125 0.00133 0.01467 O2L 4 -0.091305 1.212972 0.267823 11.00000 0.08567 0.07581 = 0.11084 0.04628 -0.02770 -0.00036 O3L 4 0.040231 1.153406 0.103194 11.00000 0.04937 C2 1 -0.267786 0.730134 0.217391 11.00000 0.00649 0.04276 = 0.04449 0.00497 -0.00255 -0.01263 C3 1 -0.221777 0.777672 0.273960 11.00000 0.03438 C4 1 -0.204556 0.857013 0.295180 11.00000 0.03197 C5 1 -0.233436 0.894029 0.265291 11.00000 0.03198 C6 1 -0.280806 0.850335 0.210289 11.00000 0.01534 0.07479 = 0.04214 0.00526 0.01029 0.02367 C7 1 -0.310157 0.889744 0.175335 11.00000 0.04964 AFIX 13 H7 2 -0.319363 0.938411 0.203412 11.00000 -1.20000 AFIX 0 C8 1 -0.240962 0.864456 0.084958 11.00000 0.03934 AFIX 43 H8 2 -0.281156 0.817107 0.065673 11.00000 -1.20000 AFIX 0 C9 1 -0.241787 0.915689 0.143556 11.00000 0.03564 0.09605 = 0.02679 0.02377 0.00794 0.03547 C10 1 -0.180911 0.982044 0.170922 11.00000 0.00210 0.10185 = 0.03301 0.00438 -0.00138 0.00453 C11 1 -0.116230 1.000469 0.145045 11.00000 0.03900 0.06730 = 0.03083 0.02368 -0.00166 0.01850 C12 1 -0.114840 0.956481 0.085592 11.00000 0.02480 0.08522 = 0.03989 -0.01547 0.00333 0.02778 C13 1 -0.177170 0.889590 0.059047 11.00000 0.04046 C14 1 -0.168694 0.831135 -0.003463 11.00000 0.02136 0.07889 = 0.03795 -0.00580 -0.00861 0.01689 AFIX 13 H14 2 -0.137347 0.863352 -0.021968 11.00000 -1.20000 AFIX 0 C15 1 -0.147402 0.711206 0.006582 11.00000 0.03935 AFIX 43 H15 2 -0.204795 0.693702 0.002954 11.00000 -1.20000 AFIX 0 C16 1 -0.116039 0.777104 0.003105 11.00000 0.03997 C17 1 -0.033029 0.806473 0.008355 11.00000 0.03646 C18 1 0.017133 0.764220 0.019972 11.00000 0.03710 0.09776 = 0.00895 0.01119 -0.00218 0.01056 C19 1 -0.016767 0.688619 0.019649 11.00000 0.02725 0.04628 = 0.00823 -0.00710 0.00085 0.01719 C20 1 -0.098530 0.666019 0.015496 11.00000 0.04495 C21 1 -0.137444 0.589269 0.016910 11.00000 0.04540 0.04496 = 0.03358 0.00471 0.02258 0.02541 AFIX 13 H21 2 -0.100688 0.555064 0.001492 11.00000 -1.20000 AFIX 0 C22 1 -0.205613 0.613009 0.106294 11.00000 0.03583 0.04473 = 0.03699 -0.01363 0.00421 0.01163 AFIX 43 H22 2 -0.251407 0.618949 0.086809 11.00000 -1.20000 AFIX 0 C23 1 -0.141480 0.596350 0.077556 11.00000 0.01238 0.05822 = 0.03037 -0.02063 -0.01269 -0.00425 C24 1 -0.071783 0.600652 0.111312 11.00000 0.02698 0.03188 = 0.03779 -0.00647 0.01382 -0.00178 C25 1 -0.065751 0.617300 0.170601 11.00000 0.04075 C26 1 -0.136906 0.626385 0.194225 11.00000 0.02170 0.05139 = 0.01552 0.00735 0.00387 0.00902 C27 1 -0.205114 0.621470 0.163781 11.00000 0.04195 C28 1 -0.277240 0.642949 0.193189 11.00000 0.02905 0.05976 = 0.04977 0.00002 0.01628 0.00239 AFIX 13 H28 2 -0.276630 0.627575 0.226561 11.00000 -1.20000 AFIX 0 C29 1 -0.393170 0.844096 0.137694 11.00000 0.03121 0.14138 = 0.03770 0.02170 -0.00498 0.04246 AFIX 23 H29A 2 -0.387948 0.794345 0.109573 11.00000 -1.20000 H29B 2 -0.432980 0.832701 0.161972 11.00000 -1.20000 AFIX 0 C30 1 -0.425016 0.888377 0.105886 11.00000 0.02872 0.08867 = 0.03695 -0.00470 -0.00440 0.02679 AFIX 23 H30A 2 -0.389033 0.894129 0.077919 11.00000 -1.20000 H30B 2 -0.424324 0.940596 0.133432 11.00000 -1.20000 AFIX 0 C31 1 -0.512578 0.845402 0.074443 11.00000 0.07877 0.10397 = 0.05011 0.02290 0.00706 0.02183 AFIX 23 H31A 2 -0.514621 0.790502 0.052599 11.00000 -1.20000 H31B 2 -0.549539 0.847518 0.103150 11.00000 -1.20000 AFIX 0 C32 1 -0.543462 0.878094 0.033665 11.00000 0.05749 0.09776 = 0.05906 0.01705 -0.04117 -0.00368 AFIX 23 H32A 2 -0.603577 0.860386 0.025185 11.00000 -1.20000 H32B 2 -0.528221 0.935113 0.052397 11.00000 -1.20000 AFIX 0 C33 1 -0.508921 0.853457 -0.021938 11.00000 0.14936 0.15989 = 0.07293 0.05365 -0.04098 0.04490 AFIX 23 H33A 2 -0.522623 0.796448 -0.040408 11.00000 -1.20000 H33B 2 -0.448923 0.872927 -0.013951 11.00000 -1.20000 AFIX 0 C34 1 -0.543948 0.885234 -0.061895 11.00000 0.33651 0.07429 = 0.08807 0.02965 -0.09192 -0.07018 AFIX 33 H34A 2 -0.521387 0.869102 -0.097637 11.00000 -1.50000 H34B 2 -0.603276 0.865366 -0.070085 11.00000 -1.50000 H34C 2 -0.529726 0.941690 -0.043682 11.00000 -1.50000 AFIX 0 C35 1 -0.250997 0.786405 -0.043193 11.00000 0.02503 0.08429 = 0.04247 0.00864 -0.00452 0.02370 AFIX 23 H35A 2 -0.244126 0.740388 -0.074823 11.00000 -1.20000 H35B 2 -0.291372 0.768892 -0.021462 11.00000 -1.20000 AFIX 0 C36 1 -0.280704 0.838548 -0.066987 11.00000 0.15684 AFIX 23 H36A 2 -0.236432 0.861185 -0.083794 11.00000 -1.20000 H36B 2 -0.292300 0.881471 -0.035060 11.00000 -1.20000 AFIX 0 C37 1 -0.357898 0.798652 -0.113046 11.00000 10.15000 AFIX 23 H37A 2 -0.401507 0.772175 -0.097908 11.00000 -1.20000 H37B 2 -0.377489 0.837964 -0.122460 11.00000 -1.20000 AFIX 0 C38 1 -0.339236 0.740651 -0.166483 11.00000 10.15000 AFIX 23 H38A 2 -0.336059 0.692898 -0.161371 11.00000 -1.20000 H38B 2 -0.287370 0.762380 -0.176939 11.00000 -1.20000 AFIX 0 C39 1 -0.413183 0.724674 -0.212779 11.00000 10.20000 AFIX 23 H39A 2 -0.417792 0.774254 -0.214098 11.00000 -1.20000 H39B 2 -0.402722 0.692189 -0.250674 11.00000 -1.20000 AFIX 0 C40 1 -0.494596 0.683949 -0.201087 11.00000 10.20000 AFIX 33 H40A 2 -0.538500 0.675440 -0.231222 11.00000 -1.50000 H40B 2 -0.490933 0.634232 -0.200607 11.00000 -1.50000 H40C 2 -0.506010 0.716334 -0.164014 11.00000 -1.50000 AFIX 0 C41 1 -0.223200 0.547193 -0.020921 11.00000 0.05874 AFIX 23 H41A 2 -0.263665 0.575198 -0.003931 11.00000 -1.20000 H41B 2 -0.220980 0.547047 -0.059658 11.00000 -1.20000 AFIX 0 C42 1 -0.248711 0.465734 -0.024964 11.00000 0.00780 0.12352 = 0.08296 0.01747 0.01556 0.01739 AFIX 23 H42A 2 -0.243103 0.466911 0.014243 11.00000 -1.20000 H42B 2 -0.210358 0.437514 -0.045336 11.00000 -1.20000 AFIX 0 C43 1 -0.335324 0.419908 -0.055049 11.00000 0.03508 0.10645 = 0.22000 -0.11787 -0.05556 0.00648 AFIX 23 H43A 2 -0.351806 0.375339 -0.044124 11.00000 -1.20000 H43B 2 -0.372909 0.453133 -0.041751 11.00000 -1.20000 AFIX 0 C44 1 -0.343352 0.391298 -0.118525 11.00000 0.11068 0.23987 = 0.17511 -0.10168 -0.08373 0.14032 AFIX 23 H44A 2 -0.298192 0.367490 -0.131055 11.00000 -1.20000 H44B 2 -0.337993 0.435750 -0.129800 11.00000 -1.20000 AFIX 0 C45 1 -0.425000 0.331668 -0.149800 11.00000 0.05774 0.14294 = 0.18342 0.04255 0.03003 0.04394 AFIX 23 H45A 2 -0.426442 0.282622 -0.145366 11.00000 -1.20000 H45B 2 -0.470737 0.351204 -0.133101 11.00000 -1.20000 AFIX 0 C46 1 -0.433385 0.317982 -0.212933 11.00000 0.08026 0.28317 = 0.12676 -0.05240 -0.04777 0.06647 AFIX 33 H46A 2 -0.485018 0.280223 -0.233109 11.00000 -1.50000 H46B 2 -0.432347 0.366654 -0.217026 11.00000 -1.50000 H46C 2 -0.388181 0.298271 -0.229255 11.00000 -1.50000 AFIX 0 C47 1 -0.361448 0.599564 0.155388 11.00000 0.00986 0.09725 = 0.08034 0.02884 0.01089 0.00554 AFIX 23 H47A 2 -0.404341 0.616242 0.177743 11.00000 -1.20000 H47B 2 -0.364645 0.614279 0.122183 11.00000 -1.20000 AFIX 0 C48 1 -0.378269 0.512576 0.133858 11.00000 0.05469 AFIX 23 H48A 2 -0.377623 0.496924 0.166685 11.00000 -1.20000 H48B 2 -0.335235 0.495216 0.111958 11.00000 -1.20000 AFIX 0 C49 1 -0.462360 0.474062 0.095089 11.00000 0.08373 AFIX 23 H49A 2 -0.505404 0.488557 0.118072 11.00000 -1.20000 H49B 2 -0.464305 0.493792 0.064439 11.00000 -1.20000 AFIX 0 C50 1 -0.479273 0.387711 0.068545 11.00000 0.08469 0.16701 = 0.07598 0.04982 -0.00641 0.01560 AFIX 23 H50A 2 -0.470255 0.368320 0.098726 11.00000 -1.20000 H50B 2 -0.440936 0.372839 0.041336 11.00000 -1.20000 AFIX 0 C51 1 -0.566969 0.350328 0.036980 11.00000 0.07151 0.06279 = 0.09440 -0.00613 -0.01758 -0.00161 AFIX 23 H51A 2 -0.578555 0.293728 0.025143 11.00000 -1.20000 H51B 2 -0.605052 0.369155 0.063345 11.00000 -1.20000 AFIX 0 C52 1 -0.581329 0.368346 -0.015316 11.00000 0.01308 0.14564 = 0.10274 0.01813 -0.00043 0.00272 AFIX 33 H52A 2 -0.637800 0.343509 -0.034152 11.00000 -1.50000 H52B 2 -0.570978 0.424287 -0.003699 11.00000 -1.50000 H52C 2 -0.544488 0.348883 -0.041890 11.00000 -1.50000 AFIX 0 C53 1 0.184626 1.101413 0.372797 11.00000 0.04113 0.05934 = 0.02526 0.00575 0.00378 0.02934 AFIX 43 H53 2 0.239502 1.099829 0.379668 11.00000 -1.20000 AFIX 0 C54 1 0.168071 1.133444 0.333673 11.00000 0.03898 C55 1 0.081585 1.127026 0.320063 11.00000 0.02443 0.06369 = 0.01916 -0.01933 -0.00476 0.01768 C56 1 0.022453 1.086892 0.342843 11.00000 0.04274 C57 1 0.049891 1.066301 0.384140 11.00000 0.03379 C58 1 0.133054 1.072451 0.402097 11.00000 0.03001 C59 1 0.151250 1.035937 0.442384 11.00000 0.03531 AFIX 13 H59 2 0.108892 1.040330 0.468046 11.00000 -1.20000 AFIX 0 C60 1 0.209960 0.923569 0.384411 11.00000 0.03162 AFIX 43 H60 2 0.258795 0.961324 0.388836 11.00000 -1.20000 AFIX 0 C61 1 0.144892 0.947821 0.409884 11.00000 0.03736 C62 1 0.072015 0.896690 0.396304 11.00000 0.04600 C63 1 0.060146 0.817479 0.359229 11.00000 0.03145 C64 1 0.130470 0.794209 0.343161 11.00000 0.02459 C65 1 0.206129 0.848922 0.353901 11.00000 0.02837 C66 1 0.275420 0.815650 0.325575 11.00000 0.04677 AFIX 13 H66 2 0.264716 0.760218 0.320051 11.00000 -1.20000 AFIX 0 C67 1 0.312861 0.877407 0.254499 11.00000 0.04172 AFIX 43 H67 2 0.343762 0.922460 0.285554 11.00000 -1.20000 AFIX 0 C68 1 0.276956 0.821013 0.267142 11.00000 0.02811 C69 1 0.224202 0.754059 0.219898 11.00000 0.03759 C70 1 0.223251 0.755291 0.164716 11.00000 0.08277 0.05463 = 0.01291 -0.00078 0.01656 0.02495 C71 1 0.263736 0.812679 0.153668 11.00000 0.03972 C72 1 0.311599 0.880076 0.198889 11.00000 0.03649 C73 1 0.352344 0.948773 0.187458 11.00000 0.05012 0.08505 = 0.02879 0.00274 0.00967 0.02584 AFIX 13 H73 2 0.361518 0.928539 0.146773 11.00000 -1.20000 AFIX 0 C74 1 0.291662 1.057169 0.244334 11.00000 0.01892 0.04791 = 0.05561 0.00392 0.00878 -0.00412 AFIX 43 H74 2 0.325331 1.064645 0.278080 11.00000 -1.20000 AFIX 0 C75 1 0.296508 0.999009 0.191270 11.00000 0.05354 0.10063 = 0.01607 0.00389 0.02102 0.03546 C76 1 0.239647 0.987553 0.143877 11.00000 0.05016 0.05601 = 0.02482 -0.00449 0.01563 0.00348 C77 1 0.182706 1.024199 0.146604 11.00000 0.01665 0.08874 = 0.01672 -0.01068 0.00376 0.01629 C78 1 0.184842 1.083966 0.196196 11.00000 0.04947 C79 1 0.237290 1.103859 0.247296 11.00000 0.02514 0.02806 = 0.03024 0.00268 0.01131 -0.00391 C80 1 0.231693 1.169600 0.304760 11.00000 0.03725 0.07246 = 0.04167 -0.00191 0.02777 0.02458 AFIX 13 H80 2 0.210082 1.208063 0.294733 11.00000 -1.20000 AFIX 0 C81 1 0.233845 1.083514 0.480112 11.00000 0.04275 AFIX 23 H81A 2 0.277629 1.077280 0.456309 11.00000 -1.20000 H81B 2 0.234273 1.138797 0.496006 11.00000 -1.20000 AFIX 0 C82 1 0.250910 1.058792 0.529086 11.00000 0.04082 AFIX 23 H82A 2 0.267192 1.009752 0.513552 11.00000 -1.20000 H82B 2 0.199811 1.048517 0.544599 11.00000 -1.20000 AFIX 0 C83 1 0.317409 1.117731 0.578591 11.00000 0.02932 0.09721 = 0.03209 0.03540 -0.01501 -0.00222 AFIX 23 H83A 2 0.363108 1.140008 0.562666 11.00000 -1.20000 H83B 2 0.294894 1.160260 0.602037 11.00000 -1.20000 AFIX 0 C84 1 0.349499 1.081397 0.616734 11.00000 0.03234 0.04636 = 0.02455 -0.02895 0.00196 -0.00707 AFIX 23 H84A 2 0.376124 1.041787 0.594062 11.00000 -1.20000 H84B 2 0.303243 1.055447 0.630183 11.00000 -1.20000 AFIX 0 C85 1 0.411496 1.142506 0.669318 11.00000 0.04657 AFIX 23 H85A 2 0.456416 1.170652 0.656191 11.00000 -1.20000 H85B 2 0.384195 1.180318 0.693575 11.00000 -1.20000 AFIX 0 C86 1 0.446112 1.102934 0.704464 11.00000 0.06745 0.16119 = 0.03201 0.03543 0.01919 0.07413 AFIX 33 H86A 2 0.485015 1.141933 0.737410 11.00000 -1.50000 H86B 2 0.401627 1.075670 0.717831 11.00000 -1.50000 H86C 2 0.473717 1.066022 0.680514 11.00000 -1.50000 AFIX 0 C87 1 0.359878 0.860056 0.362906 11.00000 0.02549 0.09444 = 0.03134 0.01062 -0.00988 0.02061 AFIX 23 H87A 2 0.402607 0.838728 0.342887 11.00000 -1.20000 H87B 2 0.370910 0.915063 0.368680 11.00000 -1.20000 AFIX 0 C88 1 0.362979 0.853544 0.421425 11.00000 0.02015 0.05726 = 0.03953 0.01031 0.00380 -0.00570 AFIX 23 H88A 2 0.332928 0.888292 0.445912 11.00000 -1.20000 H88B 2 0.335625 0.800080 0.415935 11.00000 -1.20000 AFIX 0 C89 1 0.450286 0.874551 0.451566 11.00000 0.01563 0.11934 = 0.03361 0.01061 -0.01745 0.00889 AFIX 23 H89A 2 0.480069 0.924963 0.452177 11.00000 -1.20000 H89B 2 0.478042 0.835324 0.429890 11.00000 -1.20000 AFIX 0 C90 1 0.452741 0.879135 0.513923 11.00000 0.01663 0.10052 = 0.01525 -0.01118 -0.00461 0.01929 AFIX 23 H90A 2 0.423349 0.916864 0.535551 11.00000 -1.20000 H90B 2 0.425799 0.828127 0.513632 11.00000 -1.20000 AFIX 0 C91 1 0.542002 0.904137 0.542657 11.00000 0.05266 0.09245 = 0.02175 0.00653 -0.01835 0.03009 AFIX 23 H91A 2 0.571102 0.866171 0.520961 11.00000 -1.20000 H91B 2 0.568884 0.954843 0.542407 11.00000 -1.20000 AFIX 0 C92 1 0.546496 0.909845 0.604625 11.00000 0.11819 0.11568 = 0.02654 0.00152 0.00191 0.06420 AFIX 33 H92A 2 0.603581 0.925792 0.622429 11.00000 -1.50000 H92B 2 0.518277 0.947946 0.626157 11.00000 -1.50000 H92C 2 0.520491 0.859432 0.604749 11.00000 -1.50000 AFIX 0 C93 1 0.436531 0.991386 0.223724 11.00000 0.03003 0.08822 = 0.02485 0.00445 -0.01959 0.00146 AFIX 23 H93A 2 0.429716 1.013625 0.264386 11.00000 -1.20000 H93B 2 0.469135 0.953526 0.219597 11.00000 -1.20000 AFIX 0 C94 1 0.483420 1.055337 0.208264 11.00000 0.03736 0.08948 = 0.03594 0.00197 0.00110 0.03563 AFIX 23 H94A 2 0.451796 1.094201 0.213650 11.00000 -1.20000 H94B 2 0.488881 1.033527 0.167314 11.00000 -1.20000 AFIX 0 C95 1 0.568305 1.095583 0.243562 11.00000 0.04944 0.12443 = 0.09821 0.05428 0.01806 0.02658 AFIX 23 H95A 2 0.603618 1.059518 0.233992 11.00000 -1.20000 H95B 2 0.564643 1.112178 0.284803 11.00000 -1.20000 AFIX 0 C96 1 0.604753 1.166284 0.230043 11.00000 10.15000 AFIX 23 H96A 2 0.567636 1.200681 0.237818 11.00000 -1.20000 H96B 2 0.609910 1.148998 0.189003 11.00000 -1.20000 AFIX 0 C97 1 0.689772 1.211769 0.266627 11.00000 10.20000 AFIX 23 H97A 2 0.684911 1.228338 0.307689 11.00000 -1.20000 H97B 2 0.727324 1.177791 0.258295 11.00000 -1.20000 AFIX 0 C98 1 0.725023 1.283744 0.253387 11.00000 10.20000 AFIX 33 H98A 2 0.778505 1.311624 0.276792 11.00000 -1.50000 H98B 2 0.730563 1.267244 0.212851 11.00000 -1.50000 H98C 2 0.688212 1.317717 0.262173 11.00000 -1.50000 AFIX 0 C99 1 0.315498 1.212839 0.343014 11.00000 0.05033 0.09081 = 0.01862 -0.00052 -0.00692 0.03135 AFIX 23 H99A 2 0.355137 1.230187 0.320779 11.00000 -1.20000 H99B 2 0.336453 1.178350 0.357623 11.00000 -1.20000 AFIX 0 C100 1 0.303367 1.283255 0.393368 11.00000 0.08181 0.08520 = 0.10642 -0.02428 -0.04640 -0.04915 AFIX 23 H10A 2 0.275732 1.313396 0.377958 11.00000 -1.20000 H10B 2 0.267625 1.264705 0.417171 11.00000 -1.20000 AFIX 0 C101 1 0.383928 1.336013 0.430939 11.00000 10.15000 AFIX 23 H10C 2 0.423163 1.347991 0.406503 11.00000 -1.20000 H10D 2 0.374610 1.385124 0.457133 11.00000 -1.20000 AFIX 0 C102 1 0.419492 1.297277 0.465754 11.00000 10.15000 AFIX 23 H10E 2 0.446606 1.259166 0.441642 11.00000 -1.20000 H10F 2 0.375843 1.270216 0.480507 11.00000 -1.20000 AFIX 0 C103 1 0.482419 1.362346 0.516385 11.00000 10.20000 AFIX 23 H10G 2 0.522017 1.341400 0.531934 11.00000 -1.20000 H10H 2 0.512072 1.402972 0.504700 11.00000 -1.20000 AFIX 0 C104 1 0.426110 1.393012 0.559847 11.00000 10.20000 AFIX 33 H10I 2 0.458877 1.435046 0.594352 11.00000 -1.50000 H10J 2 0.386954 1.412215 0.542877 11.00000 -1.50000 H10K 2 0.396807 1.351212 0.569860 11.00000 -1.50000 AFIX 0 N1L 3 -0.173904 1.091948 0.414617 11.00000 0.03302 0.05673 = 0.02309 -0.00726 0.00493 0.01803 C1L 1 -0.149656 1.122861 0.470726 11.00000 0.04043 0.05082 = 0.03101 -0.00130 0.00570 -0.00083 AFIX 43 H1L 2 -0.113108 1.101356 0.485552 11.00000 -1.20000 AFIX 0 C2L 1 -0.173297 1.183853 0.509355 11.00000 0.06154 0.07507 = 0.02938 0.00504 0.01637 0.03142 AFIX 43 H2L 2 -0.155755 1.202240 0.549303 11.00000 -1.20000 AFIX 0 C3L 1 -0.223208 1.216373 0.487152 11.00000 0.12500 0.08464 = 0.05911 -0.02314 0.04106 0.03652 AFIX 43 H3L 2 -0.236530 1.261381 0.511921 11.00000 -1.20000 AFIX 0 C4L 1 -0.255255 1.185063 0.428797 11.00000 0.18150 0.21384 = 0.01896 0.00315 0.02961 0.13335 AFIX 43 H4L 2 -0.294093 1.203715 0.413213 11.00000 -1.20000 AFIX 0 C5L 1 -0.224835 1.123921 0.395667 11.00000 0.07066 AFIX 43 H5L 2 -0.242321 1.103128 0.355578 11.00000 -1.20000 AFIX 0 SAME N1L > C5L N4L 3 0.179386 0.902724 -0.028502 11.00000 0.09102 0.07913 = 0.05090 0.02434 -0.03469 0.01329 C6L 1 0.242300 0.959396 -0.022288 11.00000 0.08675 AFIX 43 H6L 2 0.260172 0.999756 0.014525 11.00000 -1.20000 AFIX 0 C7L 1 0.284318 0.963974 -0.066202 11.00000 0.21485 AFIX 43 H7L 2 0.332247 1.003765 -0.059616 11.00000 -1.20000 AFIX 0 C8L 1 0.253370 0.908504 -0.119275 11.00000 0.13060 AFIX 43 H8L 2 0.272372 0.916102 -0.151482 11.00000 -1.20000 AFIX 0 C9L 1 0.194778 0.840937 -0.128041 11.00000 0.20717 AFIX 43 H9L 2 0.181721 0.796580 -0.162868 11.00000 -1.20000 AFIX 0 C10L 1 0.157138 0.845539 -0.079813 11.00000 0.14924 AFIX 43 H10L 2 0.111849 0.804172 -0.084278 11.00000 -1.20000 AFIX 0 SAME N1L > C5L N5L 3 0.200133 0.671955 -0.021113 11.00000 0.03173 0.05889 = 0.04127 -0.00423 -0.00565 -0.00604 C11L 1 0.264947 0.713690 -0.031664 11.00000 0.07155 0.11355 = 0.04303 -0.03629 0.01299 -0.04091 AFIX 43 H11L 2 0.293203 0.761942 -0.002510 11.00000 -1.20000 AFIX 0 C12L 1 0.293174 0.689562 -0.083766 11.00000 0.09584 AFIX 43 H12L 2 0.339530 0.721730 -0.089572 11.00000 -1.20000 AFIX 0 C13L 1 0.255207 0.620284 -0.126707 11.00000 0.08298 AFIX 43 H13L 2 0.274886 0.603846 -0.162182 11.00000 -1.20000 AFIX 0 C14L 1 0.186734 0.573952 -0.117450 11.00000 0.09167 AFIX 43 H14L 2 0.157604 0.525104 -0.145484 11.00000 -1.20000 AFIX 0 C15L 1 0.164957 0.605774 -0.063423 11.00000 0.05567 AFIX 43 H15L 2 0.118368 0.575455 -0.056276 11.00000 -1.20000 AFIX 0 SAME N1L > C5L N6L 3 0.120323 0.520833 0.149909 11.00000 0.06006 0.07809 = 0.04369 -0.01056 0.01965 0.01201 C16L 1 0.179218 0.517515 0.185304 11.00000 0.10094 AFIX 43 H16L 2 0.217893 0.564727 0.207875 11.00000 -1.20000 AFIX 0 C17L 1 0.189486 0.452235 0.192357 11.00000 0.16396 AFIX 43 H17L 2 0.231068 0.455013 0.220185 11.00000 -1.20000 AFIX 0 C18L 1 0.136980 0.383435 0.157397 11.00000 0.16320 AFIX 43 H18L 2 0.146753 0.336192 0.155917 11.00000 -1.20000 AFIX 0 C19L 1 0.068808 0.383285 0.123866 11.00000 0.15398 AFIX 43 H19L 2 0.025304 0.338374 0.105094 11.00000 -1.20000 AFIX 0 C20L 1 0.068816 0.453327 0.119767 11.00000 0.08782 AFIX 43 H20L 2 0.027560 0.452351 0.092512 11.00000 -1.20000 AFIX 0 SAME N1L > C5L N7L 3 -0.015771 0.595981 0.320976 11.00000 0.07996 C21L 1 -0.020319 0.524674 0.283924 11.00000 0.21600 AFIX 43 H21L 2 -0.011505 0.518858 0.246273 11.00000 -1.20000 AFIX 0 C22L 1 -0.036556 0.458322 0.294709 11.00000 0.28218 AFIX 43 H22L 2 -0.037081 0.409556 0.266297 11.00000 -1.20000 AFIX 0 C23L 1 -0.051825 0.466581 0.348440 11.00000 0.40835 AFIX 43 H23L 2 -0.066578 0.422293 0.357284 11.00000 -1.20000 AFIX 0 C24L 1 -0.045890 0.539934 0.390642 11.00000 0.51386 AFIX 43 H24L 2 -0.052607 0.547609 0.428929 11.00000 -1.20000 AFIX 0 C25L 1 -0.029487 0.600713 0.372602 11.00000 0.25675 AFIX 43 H25L 2 -0.027994 0.650450 0.400031 11.00000 -1.20000 AFIX 0 SAME N1L > C5L N8L 3 -0.129475 0.785712 0.430181 11.00000 0.00992 0.06994 = 0.01656 -0.01165 0.00023 0.01388 C26L 1 -0.190031 0.722677 0.418504 11.00000 0.07701 AFIX 43 H26L 2 -0.227486 0.706198 0.384457 11.00000 -1.20000 AFIX 0 C27L 1 -0.203451 0.679169 0.451117 11.00000 0.08697 AFIX 43 H27L 2 -0.248277 0.634950 0.439080 11.00000 -1.20000 AFIX 0 C28L 1 -0.152001 0.699952 0.500792 11.00000 0.11457 AFIX 43 H28L 2 -0.160659 0.671491 0.524285 11.00000 -1.20000 AFIX 0 C29L 1 -0.085714 0.765119 0.515812 11.00000 0.07423 AFIX 43 H29L 2 -0.046122 0.781505 0.548748 11.00000 -1.20000 AFIX 0 C30L 1 -0.081931 0.803649 0.479649 11.00000 0.04759 AFIX 43 H30L 2 -0.039385 0.849657 0.491542 11.00000 -1.20000 AFIX 0 N1I 3 0.110232 0.891463 0.218926 11.00000 0.20270 0.67440 = 0.06227 -0.06734 -0.01151 0.34359 C2I 1 0.075650 0.916032 0.259746 11.00000 0.10613 AFIX 43 H2I 2 0.105771 0.956844 0.293786 11.00000 -1.20000 AFIX 0 C3I 1 -0.002401 0.887358 0.257767 11.00000 0.16318 AFIX 43 H3I 2 -0.023493 0.891692 0.292149 11.00000 -1.20000 AFIX 0 C4I 1 -0.059357 0.847148 0.200591 11.00000 0.12328 AFIX 43 H4I 2 -0.116985 0.836740 0.196497 11.00000 -1.20000 AFIX 0 C5I 1 -0.013576 0.826909 0.153229 11.00000 0.13255 AFIX 43 H5I 2 -0.040106 0.796823 0.115088 11.00000 -1.20000 AFIX 0 C6I 1 0.079098 0.856198 0.167558 11.00000 0.18600 AFIX 43 H6I 2 0.112052 0.847811 0.138225 11.00000 -1.20000 AFIX 0 HKLF 4 REM PgZnNiBPy REM R1 = 0.1297 for 6162 Fo > 4sig(Fo) and 0.3279 for all 21624 data REM 1195 parameters refined using 286 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.655, deepest hole -1.194, 1-sigma level 0.212 Q1 1 -0.0251 0.6490 0.3408 11.00000 0.05 1.65 Q2 1 0.0822 0.5977 0.2050 11.00000 0.05 1.56 Q3 1 0.0522 1.0819 0.0701 11.00000 0.05 1.12 Q4 1 0.8443 1.2854 0.2822 11.00000 0.05 1.10 Q5 1 0.1065 0.8792 0.0892 11.00000 0.05 0.93 Q6 1 -0.0921 1.0858 0.3041 11.00000 0.05 0.92 Q7 1 -0.3571 0.6505 -0.2083 11.00000 0.05 0.89 Q8 1 -0.1489 0.9915 0.4109 11.00000 0.05 0.87 Q9 1 -0.1145 0.7988 0.4123 11.00000 0.05 0.84 Q10 1 0.6049 1.1487 0.3076 11.00000 0.05 0.84 Q11 1 0.0180 1.0420 0.1722 11.00000 0.05 0.82 Q12 1 0.5566 1.2188 0.2661 11.00000 0.05 0.79 Q13 1 -0.5213 0.8834 -0.0088 11.00000 0.05 0.79 Q14 1 -0.1058 1.0523 0.3134 11.00000 0.05 0.78 Q15 1 -0.3775 0.3528 -0.0947 11.00000 0.05 0.77 Q16 1 0.1263 0.6395 0.1020 11.00000 0.05 0.76 Q17 1 -0.5939 0.4460 0.1051 11.00000 0.05 0.74 Q18 1 0.5584 0.9943 0.2609 11.00000 0.05 0.74 Q19 1 -0.4176 0.6092 -0.2221 11.00000 0.05 0.74 Q20 1 -0.0560 1.1290 0.2019 11.00000 0.05 0.74 ; _shelx_res_checksum 37674 _shelx_fab_file ; 1 0 0 -124.67 0.00 2 0 0 -56.30 0.00 3 0 0 14.63 0.00 4 0 0 -36.43 0.00 5 0 0 32.78 0.00 6 0 0 -4.10 0.00 7 0 0 -20.94 0.00 8 0 0 1.89 0.00 9 0 0 10.91 0.00 10 0 0 -7.71 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0.00 -5 -7 28 1.57 0.00 2 -7 28 4.21 0.00 3 -7 28 -0.55 0.00 -5 -6 28 3.15 0.00 1 -6 28 -0.21 0.00 2 -6 28 -7.91 0.00 -5 -5 28 -5.83 0.00 -4 -5 28 -4.27 0.00 0 -5 28 -3.21 0.00 1 -5 28 1.76 0.00 2 -5 28 7.97 0.00 -5 -4 28 2.71 0.00 -4 -4 28 0.18 0.00 -3 -4 28 0.27 0.00 -2 -4 28 -2.11 0.00 -1 -4 28 2.79 0.00 0 -4 28 0.55 0.00 1 -4 28 -6.80 0.00 -3 -3 28 -1.29 0.00 -2 -3 28 2.34 0.00 -1 -3 28 -1.58 0.00 0 0 0 0.00 0.00 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.130 0.500 0.500 1442 786 ' ' 2 0.381 0.031 0.083 7 2 ' ' 3 0.619 0.969 0.917 7 2 ' ' _platon_squeeze_details TITL C:\Xtals\aP -1d\harshitR = 0.15Zn\PGZNNIBP CELL 17.0420 19.3120 25.5050 111.72 93.52 102.47 SPGR P-1 C101 1.002 0.270 0.188 ! 4.44 eA-3 C102 0.627 0.574 0.319 ! 4.43 eA-3 C103 0.763 0.516 0.269 ! 4.22 eA-3 C104 0.238 0.501 0.720 ! 4.22 eA-3 C105 0.638 0.501 0.306 ! 4.11 eA-3 C106 0.397 0.344 0.696 ! 4.01 eA-3 C107 0.801 0.359 0.632 ! 4.00 eA-3 C108 0.628 0.315 0.382 ! 3.84 eA-3 C109 0.110 0.708 0.623 ! 3.80 eA-3 C110 0.100 0.545 0.490 ! 3.79 eA-3 C111 0.691 0.358 0.568 ! 3.76 eA-3 C112 0.577 0.250 0.387 ! 3.71 eA-3 C113 0.256 0.497 0.548 ! 3.61 eA-3 C114 0.844 0.732 0.805 ! 3.61 eA-3 C115 0.543 0.426 0.392 ! 3.61 eA-3 C116 0.629 0.475 0.505 ! 3.42 eA-3 C117 0.782 0.404 0.487 ! 3.41 eA-3 C118 0.256 0.547 0.554 ! 3.40 eA-3 C119 0.720 0.406 0.609 ! 3.38 eA-3 C120 0.093 0.345 0.301 ! 3.35 eA-3 Q121 0.200 0.435 0.541 ! 3.34 eA-3 C122 0.830 0.404 0.447 ! 3.29 eA-3 C123 0.185 0.546 0.516 ! 3.29 eA-3 C124 0.324 0.437 0.677 ! 3.24 eA-3 C125 0.611 0.579 0.836 ! 3.23 eA-3 C126 0.688 0.502 0.492 ! 3.22 eA-3 Q127 0.721 0.435 0.727 ! 3.20 eA-3 C128 0.426 0.425 0.705 ! 3.18 eA-3 C129 0.514 0.566 0.276 ! 3.16 eA-3 C130 0.224 0.546 0.349 ! 3.15 eA-3 C131 0.799 0.421 0.415 ! 3.12 eA-3 C132 0.389 0.639 0.333 ! 3.09 eA-3 C133 0.178 0.298 0.242 ! 3.08 eA-3 C134 0.582 0.285 0.358 ! 3.02 eA-3 C135 0.397 0.455 0.222 ! 3.02 eA-3 C136 0.701 0.359 0.626 ! 3.02 eA-3 Q137 0.458 0.704 0.430 ! 2.99 eA-3 C138 0.716 0.537 0.269 ! 2.99 eA-3 C139 0.314 0.484 0.665 ! 2.97 eA-3 C140 0.611 0.267 0.496 ! 2.97 eA-3 C141 0.271 0.566 0.474 ! 2.96 eA-3 C142 0.267 0.577 0.531 ! 2.96 eA-3 C143 0.564 0.314 0.389 ! 2.95 eA-3 C144 0.270 0.609 0.461 ! 2.95 eA-3 C145 0.350 0.439 0.657 ! 2.95 eA-3 C146 0.097 0.330 0.348 ! 2.94 eA-3 C147 0.704 0.562 0.540 ! 2.93 eA-3 C148 0.522 0.502 0.681 ! 2.93 eA-3 C149 0.209 0.456 0.704 ! 2.91 eA-3 C150 0.240 0.449 0.503 ! 2.89 eA-3 C151 0.154 0.585 0.429 ! 2.89 eA-3 C152 0.681 0.439 0.475 ! 2.88 eA-3 C153 0.417 0.541 0.601 ! 2.88 eA-3 C154 0.565 0.641 0.312 ! 2.88 eA-3 C155 0.184 0.566 0.442 ! 2.88 eA-3 C156 0.011 0.700 0.602 ! 2.87 eA-3 C157 0.663 0.529 0.652 ! 2.87 eA-3 Q158 0.920 0.410 0.788 ! 2.86 eA-3 Q159 0.030 0.362 0.654 ! 2.86 eA-3 Q160 0.523 0.504 0.355 ! 2.86 eA-3 Q161 0.934 0.703 0.798 ! 2.85 eA-3 C162 0.247 0.464 0.744 ! 2.83 eA-3 C163 0.258 0.466 0.460 ! 2.83 eA-3 Q164 0.931 0.109 0.248 ! 2.83 eA-3 C165 0.809 0.454 0.420 ! 2.82 eA-3 C166 0.716 0.561 0.500 ! 2.82 eA-3 C167 0.610 0.470 0.384 ! 2.81 eA-3 C168 0.215 0.574 0.486 ! 2.81 eA-3 C169 0.077 0.689 0.579 ! 2.79 eA-3 C170 0.583 0.531 0.330 ! 2.78 eA-3 C171 0.766 0.597 0.662 ! 2.78 eA-3 C172 0.657 0.331 0.419 ! 2.78 eA-3 C173 0.626 0.358 0.380 ! 2.77 eA-3 C174 0.253 0.515 0.503 ! 2.77 eA-3 C175 0.742 0.516 0.639 ! 2.77 eA-3 Q176 0.517 0.515 0.640 ! 2.76 eA-3 C177 0.310 0.611 0.325 ! 2.76 eA-3 C178 0.641 0.392 0.713 ! 2.76 eA-3 C179 0.470 0.609 0.319 ! 2.75 eA-3 C180 0.789 0.498 0.454 ! 2.74 eA-3 C181 0.557 0.452 0.657 ! 2.72 eA-3 C182 0.759 0.362 0.431 ! 2.71 eA-3 C183 0.179 0.609 0.360 ! 2.71 eA-3 C184 0.032 0.264 0.226 ! 2.69 eA-3 C185 0.613 0.654 0.323 ! 2.67 eA-3 Q186 0.952 0.311 0.361 ! 2.67 eA-3 C187 0.608 0.482 0.680 ! 2.67 eA-3 C188 0.630 0.515 0.561 ! 2.66 eA-3 C189 0.364 0.672 0.373 ! 2.66 eA-3 C190 0.760 0.425 0.255 ! 2.65 eA-3 Q191 0.555 0.703 0.391 ! 2.64 eA-3 C192 0.383 0.611 0.400 ! 2.64 eA-3 C193 0.177 0.637 0.578 ! 2.64 eA-3 C194 0.338 0.657 0.467 ! 2.63 eA-3 C195 0.933 0.674 0.737 ! 2.63 eA-3 Q196 0.481 0.629 0.274 ! 2.63 eA-3 C197 0.324 0.627 0.310 ! 2.63 eA-3 C198 0.233 0.533 0.398 ! 2.63 eA-3 C199 0.687 0.391 0.401 ! 2.63 eA-3 ; _shelx_fab_checksum 2473 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Zn1 Zn -0.12444(16) 1.01338(17) 0.35874(10) 0.0445(9) Uani 1 1 d . . O1 O -0.2150(8) 0.9733(9) 0.2891(5) 0.042(4) Uani 1 1 d . . C1 C -0.2954(13) 0.7691(15) 0.1896(9) 0.037(6) Uani 1 1 d . . H1 H -0.3275 0.7398 0.1530 0.045 Uiso 1 1 calc R U Zn2 Zn -0.06625(16) 1.10958(17) 0.25671(11) 0.0468(9) Uani 1 1 d . . O2 O -0.1510(8) 0.8996(8) 0.3457(5) 0.037(4) Uani 1 1 d . . Zn3 Zn 0.04000(17) 1.06539(18) 0.12703(11) 0.0497(9) Uani 1 1 d . . O3 O -0.1860(8) 0.7430(9) 0.3059(6) 0.043(4) Uani 1 1 d . . Zn4 Zn 0.13008(16) 0.90351(18) 0.03979(11) 0.0480(9) Uani 1 1 d . . O4 O -0.1804(9) 1.0336(10) 0.2267(6) 0.062(5) Uani 1 1 d . . Zn5 Zn 0.15425(16) 0.71786(17) 0.05218(11) 0.0461(9) Uani 1 1 d . . O5 O -0.0517(8) 1.0637(10) 0.1736(6) 0.049(5) Uani 1 1 d . . Zn6 Zn 0.09655(16) 0.62110(17) 0.15429(11) 0.0461(9) Uani 1 1 d . . O6 O -0.0477(8) 0.9815(9) 0.0651(6) 0.046(5) Uani 1 1 d . . Zn7 Zn -0.00732(16) 0.66779(17) 0.28620(11) 0.0452(9) Uani 1 1 d . . O7 O 0.0065(9) 0.8742(9) 0.0058(5) 0.047(5) Uani 1 1 d . . Zn8 Zn -0.09978(15) 0.82798(17) 0.37222(10) 0.0416(8) Uani 1 1 d . . O8 O 0.1019(8) 0.7930(9) 0.0305(6) 0.045(4) Uani 1 1 d . . O9 O 0.0371(9) 0.6493(9) 0.0271(6) 0.047(5) Uani 1 1 d . . O10 O 0.0008(8) 0.5866(10) 0.0886(6) 0.062(6) Uani 1 1 d . . O11 O 0.0066(8) 0.6270(9) 0.2025(5) 0.042(4) Uani 1 1 d . . O12 O -0.1246(9) 0.6404(9) 0.2534(7) 0.055(5) Uiso 1 1 d . . O13 O 0.0574(9) 1.1564(9) 0.2812(6) 0.043(4) Uani 1 1 d . . O14 O -0.0551(8) 1.0799(9) 0.3226(6) 0.050(5) Uani 1 1 d . . O15 O -0.0136(8) 1.0321(9) 0.4062(6) 0.045(4) Uani 1 1 d . . O16 O 0.0013(7) 0.9173(9) 0.4166(5) 0.042(4) Uani 1 1 d . . O17 O -0.0118(8) 0.7692(8) 0.3449(6) 0.033(4) Uiso 1 1 d . . O18 O 0.1153(8) 0.7172(9) 0.3093(5) 0.041(4) Uani 1 1 d . . O19 O 0.1828(8) 0.6912(8) 0.2269(5) 0.038(4) Uani 1 1 d . . O20 O 0.1607(9) 0.6915(8) 0.1196(6) 0.047(5) Uani 1 1 d . . O21 O 0.2530(8) 0.8073(9) 0.0988(5) 0.049(5) Uani 1 1 d . . O22 O 0.2344(9) 0.9241(9) 0.0912(6) 0.047(4) Uiso 1 1 d . . O23 O 0.1243(8) 1.0048(9) 0.1031(6) 0.048(5) Uani 1 1 d . . O24 O 0.1225(9) 1.1230(9) 0.1975(6) 0.052(5) Uani 1 1 d . . O2L O -0.0913(12) 1.2130(11) 0.2678(9) 0.093(7) Uani 1 1 d . . O3L O 0.0402(9) 1.1534(9) 0.1032(6) 0.049(4) Uiso 1 1 d . . C2 C -0.2678(12) 0.7301(14) 0.2174(10) 0.038(7) Uani 1 1 d . . C3 C -0.2218(13) 0.7777(13) 0.2740(9) 0.034(6) Uiso 1 1 d . . C4 C -0.2046(12) 0.8570(13) 0.2952(9) 0.032(6) Uiso 1 1 d . . C5 C -0.2334(13) 0.8940(13) 0.2653(9) 0.032(6) Uiso 1 1 d . . C6 C -0.2808(12) 0.8503(16) 0.2103(10) 0.047(7) Uani 1 1 d . . C7 C -0.3102(12) 0.8897(14) 0.1753(10) 0.050(7) Uiso 1 1 d D . H7 H -0.3194 0.9384 0.2034 0.060 Uiso 1 1 calc R U C8 C -0.2410(13) 0.8645(13) 0.0850(9) 0.039(6) Uiso 1 1 d . . H8 H -0.2812 0.8171 0.0657 0.047 Uiso 1 1 calc R U C9 C -0.2418(14) 0.9157(16) 0.1436(9) 0.050(7) Uani 1 1 d . . C10 C -0.1809(12) 0.9820(16) 0.1709(10) 0.054(8) Uani 1 1 d . . C11 C -0.1162(14) 1.0005(15) 0.1450(10) 0.044(7) Uani 1 1 d . . C12 C -0.1148(14) 0.9565(16) 0.0856(10) 0.060(9) Uani 1 1 d . . C13 C -0.1772(14) 0.8896(13) 0.0590(10) 0.040(6) Uiso 1 1 d . . C14 C -0.1687(11) 0.8311(14) -0.0035(9) 0.055(8) Uani 1 1 d D . H14 H -0.1373 0.8634 -0.0220 0.066 Uiso 1 1 calc R U C15 C -0.1474(14) 0.7112(13) 0.0066(9) 0.039(6) Uiso 1 1 d . . H15 H -0.2048 0.6937 0.0030 0.047 Uiso 1 1 calc R U C16 C -0.1160(14) 0.7771(14) 0.0031(9) 0.040(6) Uiso 1 1 d . . C17 C -0.0330(14) 0.8065(14) 0.0084(9) 0.036(6) Uiso 1 1 d . . C18 C 0.0171(14) 0.7642(18) 0.0200(9) 0.052(8) Uani 1 1 d . . C19 C -0.0168(13) 0.6886(15) 0.0196(8) 0.031(6) Uani 1 1 d . . C20 C -0.0985(15) 0.6660(14) 0.0155(10) 0.045(7) Uiso 1 1 d . . C21 C -0.1374(11) 0.5893(12) 0.0169(9) 0.041(7) Uani 1 1 d D . H21 H -0.1007 0.5551 0.0015 0.050 Uiso 1 1 calc R U C22 C -0.2056(14) 0.6130(13) 0.1063(9) 0.048(7) Uani 1 1 d . . H22 H -0.2514 0.6189 0.0868 0.058 Uiso 1 1 calc R U C23 C -0.1415(12) 0.5964(14) 0.0776(9) 0.048(8) Uani 1 1 d . . C24 C -0.0718(13) 0.6007(12) 0.1113(9) 0.039(7) Uani 1 1 d . . C25 C -0.0658(14) 0.6173(13) 0.1706(10) 0.041(6) Uiso 1 1 d . . C26 C -0.1369(12) 0.6264(13) 0.1942(8) 0.031(6) Uani 1 1 d . . C27 C -0.2051(14) 0.6215(13) 0.1638(10) 0.042(6) Uiso 1 1 d . . C28 C -0.2772(11) 0.6429(13) 0.1932(10) 0.054(8) Uani 1 1 d D . H28 H -0.2766 0.6276 0.2266 0.064 Uiso 1 1 calc R U C29 C -0.3932(12) 0.8441(14) 0.1377(10) 0.071(10) Uani 1 1 d D . H29A H -0.3879 0.7943 0.1096 0.086 Uiso 1 1 calc R U H29B H -0.4330 0.8327 0.1620 0.086 Uiso 1 1 calc R U C30 C -0.4250(11) 0.8884(13) 0.1059(9) 0.059(8) Uani 1 1 d D . H30A H -0.3890 0.8941 0.0779 0.071 Uiso 1 1 calc R U H30B H -0.4243 0.9406 0.1334 0.071 Uiso 1 1 calc R U C31 C -0.5126(13) 0.8454(15) 0.0744(10) 0.080(10) Uani 1 1 d D . H31A H -0.5146 0.7905 0.0526 0.096 Uiso 1 1 calc R U H31B H -0.5495 0.8475 0.1032 0.096 Uiso 1 1 calc R U C32 C -0.5435(15) 0.8781(16) 0.0337(10) 0.082(10) Uani 1 1 d D . H32A H -0.6036 0.8604 0.0252 0.098 Uiso 1 1 calc R U H32B H -0.5282 0.9351 0.0524 0.098 Uiso 1 1 calc R U C33 C -0.509(2) 0.853(2) -0.0219(11) 0.127(15) Uani 1 1 d D . H33A H -0.5226 0.7964 -0.0404 0.152 Uiso 1 1 calc R U H33B H -0.4489 0.8729 -0.0140 0.152 Uiso 1 1 calc R U C34 C -0.544(3) 0.8852(18) -0.0619(12) 0.19(3) Uani 1 1 d D . H34A H -0.5214 0.8691 -0.0976 0.290 Uiso 1 1 calc R U H34B H -0.6033 0.8654 -0.0701 0.290 Uiso 1 1 calc R U H34C H -0.5297 0.9417 -0.0437 0.290 Uiso 1 1 calc R U C35 C -0.2510(11) 0.7864(13) -0.0432(9) 0.054(8) Uani 1 1 d D . H35A H -0.2441 0.7404 -0.0748 0.065 Uiso 1 1 calc R U H35B H -0.2914 0.7689 -0.0215 0.065 Uiso 1 1 calc R U C36 C -0.281(2) 0.8385(17) -0.0670(14) 0.157(17) Uiso 1 1 d D . H36A H -0.2364 0.8612 -0.0838 0.188 Uiso 1 1 calc R U H36B H -0.2923 0.8815 -0.0351 0.188 Uiso 1 1 calc R U C37 C -0.3579(19) 0.799(2) -0.1130(12) 0.150 Uiso 1 1 d D U H37A H -0.4015 0.7722 -0.0979 0.180 Uiso 1 1 calc R U H37B H -0.3775 0.8380 -0.1225 0.180 Uiso 1 1 calc R U C38 C -0.3392(19) 0.741(2) -0.1665(14) 0.150 Uiso 1 1 d D U H38A H -0.3361 0.6929 -0.1614 0.180 Uiso 1 1 calc R U H38B H -0.2874 0.7624 -0.1769 0.180 Uiso 1 1 calc R U C39 C -0.413(2) 0.725(3) -0.2128(14) 0.200 Uiso 1 1 d D U H39A H -0.4178 0.7743 -0.2141 0.240 Uiso 1 1 calc R U H39B H -0.4027 0.6922 -0.2507 0.240 Uiso 1 1 calc R U C40 C -0.495(2) 0.684(3) -0.201(2) 0.200 Uiso 1 1 d D U H40A H -0.5385 0.6754 -0.2312 0.300 Uiso 1 1 calc R U H40B H -0.4909 0.6342 -0.2006 0.300 Uiso 1 1 calc R U H40C H -0.5060 0.7163 -0.1640 0.300 Uiso 1 1 calc R U C41 C -0.2232(13) 0.5472(13) -0.0209(10) 0.059(8) Uiso 1 1 d D . H41A H -0.2637 0.5752 -0.0039 0.070 Uiso 1 1 calc R U H41B H -0.2210 0.5470 -0.0597 0.070 Uiso 1 1 calc R U C42 C -0.2487(11) 0.4657(13) -0.0250(11) 0.078(10) Uani 1 1 d D . H42A H -0.2431 0.4669 0.0142 0.093 Uiso 1 1 calc R U H42B H -0.2104 0.4375 -0.0453 0.093 Uiso 1 1 calc R U C43 C -0.3353(13) 0.4199(17) -0.0550(12) 0.18(3) Uani 1 1 d D . H43A H -0.3518 0.3753 -0.0441 0.217 Uiso 1 1 calc R U H43B H -0.3729 0.4531 -0.0418 0.217 Uiso 1 1 calc R U C44 C -0.3434(17) 0.391(2) -0.1185(12) 0.22(3) Uani 1 1 d D . H44A H -0.2982 0.3675 -0.1311 0.263 Uiso 1 1 calc R U H44B H -0.3380 0.4358 -0.1298 0.263 Uiso 1 1 calc R U C45 C -0.4250(17) 0.332(2) -0.1498(14) 0.131(16) Uani 1 1 d D . H45A H -0.4264 0.2826 -0.1454 0.157 Uiso 1 1 calc R U H45B H -0.4707 0.3512 -0.1331 0.157 Uiso 1 1 calc R U C46 C -0.433(2) 0.318(3) -0.2129(13) 0.20(3) Uani 1 1 d D . H46A H -0.4850 0.2802 -0.2331 0.304 Uiso 1 1 calc R U H46B H -0.4323 0.3667 -0.2170 0.304 Uiso 1 1 calc R U H46C H -0.3882 0.2983 -0.2293 0.304 Uiso 1 1 calc R U C47 C -0.3614(11) 0.5996(12) 0.1554(10) 0.065(9) Uani 1 1 d D . H47A H -0.4043 0.6162 0.1777 0.079 Uiso 1 1 calc R U H47B H -0.3646 0.6143 0.1222 0.079 Uiso 1 1 calc R U C48 C -0.3783(13) 0.5126(11) 0.1339(10) 0.055(7) Uiso 1 1 d D . H48A H -0.3776 0.4969 0.1667 0.066 Uiso 1 1 calc R U H48B H -0.3352 0.4952 0.1120 0.066 Uiso 1 1 calc R U C49 C -0.4624(14) 0.4741(13) 0.0951(12) 0.084(10) Uiso 1 1 d D . H49A H -0.5054 0.4886 0.1181 0.100 Uiso 1 1 calc R U H49B H -0.4643 0.4938 0.0644 0.100 Uiso 1 1 calc R U C50 C -0.4793(16) 0.3877(14) 0.0685(12) 0.112(13) Uani 1 1 d D . H50A H -0.4703 0.3683 0.0987 0.135 Uiso 1 1 calc R U H50B H -0.4409 0.3728 0.0413 0.135 Uiso 1 1 calc R U C51 C -0.5670(15) 0.3503(15) 0.0370(12) 0.092(11) Uani 1 1 d D . H51A H -0.5786 0.2937 0.0251 0.110 Uiso 1 1 calc R U H51B H -0.6051 0.3692 0.0633 0.110 Uiso 1 1 calc R U C52 C -0.5813(14) 0.3683(19) -0.0153(12) 0.100(12) Uani 1 1 d D . H52A H -0.6378 0.3435 -0.0342 0.150 Uiso 1 1 calc R U H52B H -0.5710 0.4243 -0.0037 0.150 Uiso 1 1 calc R U H52C H -0.5445 0.3489 -0.0419 0.150 Uiso 1 1 calc R U C53 C 0.1846(14) 1.1014(13) 0.3728(9) 0.043(7) Uani 1 1 d . . H53 H 0.2395 1.0998 0.3797 0.051 Uiso 1 1 calc R U C54 C 0.1681(14) 1.1334(13) 0.3337(10) 0.039(6) Uiso 1 1 d . . C55 C 0.0816(13) 1.1270(14) 0.3201(9) 0.046(7) Uani 1 1 d . . C56 C 0.0225(15) 1.0869(14) 0.3428(10) 0.043(6) Uiso 1 1 d . . C57 C 0.0499(13) 1.0663(12) 0.3841(9) 0.034(6) Uiso 1 1 d . . C58 C 0.1331(13) 1.0725(12) 0.4021(9) 0.030(6) Uiso 1 1 d . . C59 C 0.1513(11) 1.0359(12) 0.4424(8) 0.035(6) Uiso 1 1 d D . H59 H 0.1089 1.0403 0.4680 0.042 Uiso 1 1 calc R U C60 C 0.2100(13) 0.9236(12) 0.3844(8) 0.032(6) Uiso 1 1 d . . H60 H 0.2588 0.9613 0.3888 0.038 Uiso 1 1 calc R U C61 C 0.1449(13) 0.9478(13) 0.4099(9) 0.037(6) Uiso 1 1 d . . C62 C 0.0720(14) 0.8967(14) 0.3963(10) 0.046(7) Uiso 1 1 d . . C63 C 0.0601(13) 0.8175(12) 0.3592(9) 0.031(6) Uiso 1 1 d . . C64 C 0.1305(12) 0.7942(12) 0.3432(8) 0.025(5) Uiso 1 1 d . . C65 C 0.2061(12) 0.8489(12) 0.3539(8) 0.028(5) Uiso 1 1 d . . C66 C 0.2754(11) 0.8157(14) 0.3256(9) 0.047(7) Uiso 1 1 d D . H66 H 0.2647 0.7602 0.3201 0.056 Uiso 1 1 calc R U C67 C 0.3129(13) 0.8774(14) 0.2545(10) 0.042(6) Uiso 1 1 d . . H67 H 0.3438 0.9225 0.2856 0.050 Uiso 1 1 calc R U C68 C 0.2770(12) 0.8210(12) 0.2671(8) 0.028(5) Uiso 1 1 d . . C69 C 0.2242(14) 0.7541(14) 0.2199(10) 0.038(6) Uiso 1 1 d . . C70 C 0.2233(16) 0.7553(15) 0.1647(9) 0.053(8) Uani 1 1 d . . C71 C 0.2637(14) 0.8127(14) 0.1537(10) 0.040(6) Uiso 1 1 d . . C72 C 0.3116(13) 0.8801(13) 0.1989(9) 0.036(6) Uiso 1 1 d . . C73 C 0.3523(12) 0.9488(14) 0.1875(9) 0.059(8) Uani 1 1 d D . H73 H 0.3615 0.9285 0.1468 0.071 Uiso 1 1 calc R U C74 C 0.2917(13) 1.0572(13) 0.2443(10) 0.048(7) Uani 1 1 d . . H74 H 0.3253 1.0646 0.2781 0.057 Uiso 1 1 calc R U C75 C 0.2965(15) 0.9990(16) 0.1913(9) 0.059(8) Uani 1 1 d . . C76 C 0.2396(16) 0.9876(15) 0.1439(10) 0.051(7) Uani 1 1 d . . C77 C 0.1827(13) 1.0242(16) 0.1466(9) 0.050(8) Uani 1 1 d . . C78 C 0.1848(15) 1.0840(15) 0.1962(11) 0.049(7) Uiso 1 1 d . . C79 C 0.2373(12) 1.1039(12) 0.2473(9) 0.032(6) Uani 1 1 d . . C80 C 0.2317(11) 1.1696(14) 0.3048(9) 0.055(8) Uani 1 1 d D . H80 H 0.2101 1.2081 0.2947 0.066 Uiso 1 1 calc R U C81 C 0.2338(11) 1.0835(12) 0.4801(8) 0.043(6) Uiso 1 1 d D . H81A H 0.2776 1.0773 0.4563 0.051 Uiso 1 1 calc R U H81B H 0.2343 1.1388 0.4960 0.051 Uiso 1 1 calc R U C82 C 0.2509(12) 1.0588(11) 0.5291(7) 0.041(6) Uiso 1 1 d D . H82A H 0.2672 1.0098 0.5136 0.049 Uiso 1 1 calc R U H82B H 0.1998 1.0485 0.5446 0.049 Uiso 1 1 calc R U C83 C 0.3174(12) 1.1177(13) 0.5786(8) 0.054(8) Uani 1 1 d D . H83A H 0.3631 1.1400 0.5627 0.065 Uiso 1 1 calc R U H83B H 0.2949 1.1603 0.6020 0.065 Uiso 1 1 calc R U C84 C 0.3495(12) 1.0814(11) 0.6167(7) 0.050(8) Uani 1 1 d D . H84A H 0.3761 1.0418 0.5941 0.060 Uiso 1 1 calc R U H84B H 0.3032 1.0554 0.6302 0.060 Uiso 1 1 calc R U C85 C 0.4115(13) 1.1425(11) 0.6693(8) 0.047(7) Uiso 1 1 d D . H85A H 0.4564 1.1707 0.6562 0.056 Uiso 1 1 calc R U H85B H 0.3842 1.1803 0.6936 0.056 Uiso 1 1 calc R U C86 C 0.4461(15) 1.1029(16) 0.7045(9) 0.080(10) Uani 1 1 d D . H86A H 0.4850 1.1419 0.7374 0.120 Uiso 1 1 calc R U H86B H 0.4016 1.0757 0.7178 0.120 Uiso 1 1 calc R U H86C H 0.4737 1.0660 0.6805 0.120 Uiso 1 1 calc R U C87 C 0.3599(11) 0.8601(14) 0.3629(8) 0.054(8) Uani 1 1 d D . H87A H 0.4026 0.8387 0.3429 0.065 Uiso 1 1 calc R U H87B H 0.3709 0.9151 0.3687 0.065 Uiso 1 1 calc R U C88 C 0.3630(10) 0.8535(14) 0.4214(7) 0.044(7) Uani 1 1 d D . H88A H 0.3329 0.8883 0.4459 0.053 Uiso 1 1 calc R U H88B H 0.3356 0.8001 0.4159 0.053 Uiso 1 1 calc R U C89 C 0.4503(10) 0.8746(17) 0.4516(8) 0.064(9) Uani 1 1 d D . H89A H 0.4801 0.9250 0.4522 0.077 Uiso 1 1 calc R U H89B H 0.4780 0.8353 0.4299 0.077 Uiso 1 1 calc R U C90 C 0.4527(10) 0.8791(15) 0.5139(7) 0.054(8) Uani 1 1 d D . H90A H 0.4233 0.9169 0.5356 0.065 Uiso 1 1 calc R U H90B H 0.4258 0.8281 0.5136 0.065 Uiso 1 1 calc R U C91 C 0.5420(11) 0.9041(15) 0.5427(8) 0.060(8) Uani 1 1 d D . H91A H 0.5711 0.8662 0.5210 0.072 Uiso 1 1 calc R U H91B H 0.5689 0.9548 0.5424 0.072 Uiso 1 1 calc R U C92 C 0.5465(17) 0.9098(17) 0.6046(8) 0.089(11) Uani 1 1 d D . H92A H 0.6036 0.9258 0.6224 0.134 Uiso 1 1 calc R U H92B H 0.5183 0.9479 0.6262 0.134 Uiso 1 1 calc R U H92C H 0.5205 0.8594 0.6047 0.134 Uiso 1 1 calc R U C93 C 0.4365(12) 0.9914(14) 0.2237(9) 0.056(8) Uani 1 1 d D . H93A H 0.4297 1.0136 0.2644 0.068 Uiso 1 1 calc R U H93B H 0.4691 0.9535 0.2196 0.068 Uiso 1 1 calc R U C94 C 0.4834(11) 1.0553(13) 0.2083(9) 0.058(8) Uani 1 1 d D . H94A H 0.4518 1.0942 0.2137 0.070 Uiso 1 1 calc R U H94B H 0.4889 1.0335 0.1673 0.070 Uiso 1 1 calc R U C95 C 0.5683(13) 1.0956(15) 0.2436(12) 0.087(10) Uani 1 1 d D . H95A H 0.6036 1.0595 0.2340 0.104 Uiso 1 1 calc R U H95B H 0.5646 1.1122 0.2848 0.104 Uiso 1 1 calc R U C96 C 0.6048(19) 1.1663(18) 0.2300(17) 0.150 Uiso 1 1 d D U H96A H 0.5676 1.2007 0.2378 0.180 Uiso 1 1 calc R U H96B H 0.6099 1.1490 0.1890 0.180 Uiso 1 1 calc R U C97 C 0.690(2) 1.212(2) 0.2666(19) 0.200 Uiso 1 1 d D U H97A H 0.6849 1.2283 0.3077 0.240 Uiso 1 1 calc R U H97B H 0.7273 1.1778 0.2583 0.240 Uiso 1 1 calc R U C98 C 0.725(2) 1.284(2) 0.253(2) 0.200 Uiso 1 1 d D U H98A H 0.7785 1.3116 0.2768 0.300 Uiso 1 1 calc R U H98B H 0.7306 1.2672 0.2129 0.300 Uiso 1 1 calc R U H98C H 0.6882 1.3177 0.2622 0.300 Uiso 1 1 calc R U C99 C 0.3155(12) 1.2128(13) 0.3430(8) 0.058(8) Uani 1 1 d D . H99A H 0.3551 1.2302 0.3208 0.070 Uiso 1 1 calc R U H99B H 0.3365 1.1784 0.3576 0.070 Uiso 1 1 calc R U C100 C 0.3034(15) 1.2833(15) 0.3934(11) 0.124(15) Uani 1 1 d D . H10A H 0.2757 1.3134 0.3780 0.149 Uiso 1 1 calc R U H10B H 0.2676 1.2647 0.4172 0.149 Uiso 1 1 calc R U C101 C 0.3839(19) 1.3360(17) 0.4309(13) 0.150 Uiso 1 1 d D U H10C H 0.4232 1.3480 0.4065 0.180 Uiso 1 1 calc R U H10D H 0.3746 1.3851 0.4571 0.180 Uiso 1 1 calc R U C102 C 0.419(2) 1.2973(18) 0.4658(14) 0.150 Uiso 1 1 d D U H10E H 0.4466 1.2592 0.4416 0.180 Uiso 1 1 calc R U H10F H 0.3758 1.2702 0.4805 0.180 Uiso 1 1 calc R U C103 C 0.482(2) 1.362(3) 0.5164(15) 0.200 Uiso 1 1 d D U H10G H 0.5220 1.3414 0.5319 0.240 Uiso 1 1 calc R U H10H H 0.5121 1.4030 0.5047 0.240 Uiso 1 1 calc R U C104 C 0.426(3) 1.393(2) 0.5598(16) 0.200 Uiso 1 1 d D U H10I H 0.4589 1.4350 0.5944 0.300 Uiso 1 1 calc R U H10J H 0.3870 1.4122 0.5429 0.300 Uiso 1 1 calc R U H10K H 0.3968 1.3512 0.5699 0.300 Uiso 1 1 calc R U N1L N -0.1739(9) 1.0919(9) 0.4146(6) 0.043(6) Uani 1 1 d D . C1L C -0.1497(11) 1.1229(11) 0.4707(8) 0.048(7) Uani 1 1 d D . H1L H -0.1131 1.1014 0.4856 0.058 Uiso 1 1 calc R U C2L C -0.1733(13) 1.1839(13) 0.5094(8) 0.057(8) Uani 1 1 d D . H2L H -0.1558 1.2022 0.5493 0.069 Uiso 1 1 calc R U C3L C -0.2232(18) 1.2164(15) 0.4872(10) 0.102(12) Uani 1 1 d D . H3L H -0.2365 1.2614 0.5119 0.123 Uiso 1 1 calc R U C4L C -0.255(2) 1.1851(19) 0.4288(10) 0.137(17) Uani 1 1 d D . H4L H -0.2941 1.2037 0.4132 0.164 Uiso 1 1 calc R U C5L C -0.2248(15) 1.1239(13) 0.3957(9) 0.071(9) Uiso 1 1 d D . H5L H -0.2423 1.1031 0.3556 0.085 Uiso 1 1 calc R U N4L N 0.1794(13) 0.9027(14) -0.0285(8) 0.078(8) Uani 1 1 d D . C6L C 0.2423(15) 0.9594(14) -0.0223(11) 0.087(10) Uiso 1 1 d D . H6L H 0.2602 0.9998 0.0145 0.104 Uiso 1 1 calc R U C7L C 0.2843(19) 0.964(2) -0.0662(16) 0.21(2) Uiso 1 1 d D . H7L H 0.3322 1.0038 -0.0596 0.258 Uiso 1 1 calc R U C8L C 0.253(2) 0.909(2) -0.1193(13) 0.131(14) Uiso 1 1 d D . H8L H 0.2724 0.9161 -0.1515 0.157 Uiso 1 1 calc R U C9L C 0.195(3) 0.841(2) -0.1280(13) 0.21(2) Uiso 1 1 d D . H9L H 0.1817 0.7966 -0.1629 0.249 Uiso 1 1 calc R U C10L C 0.1571(19) 0.8455(16) -0.0798(13) 0.149(17) Uiso 1 1 d D . H10L H 0.1118 0.8042 -0.0843 0.179 Uiso 1 1 calc R U N5L N 0.2001(11) 0.6720(11) -0.0211(7) 0.055(6) Uani 1 1 d D . C11L C 0.2649(13) 0.7137(13) -0.0317(9) 0.107(14) Uani 1 1 d D . H11L H 0.2932 0.7619 -0.0025 0.128 Uiso 1 1 calc R U C12L C 0.2932(15) 0.6896(15) -0.0838(11) 0.096(11) Uiso 1 1 d D . H12L H 0.3395 0.7217 -0.0896 0.115 Uiso 1 1 calc R U C13L C 0.2552(16) 0.6203(15) -0.1267(10) 0.083(10) Uiso 1 1 d D . H13L H 0.2749 0.6038 -0.1622 0.100 Uiso 1 1 calc R U C14L C 0.1867(16) 0.5740(15) -0.1174(10) 0.092(11) Uiso 1 1 d D . H14L H 0.1576 0.5251 -0.1455 0.110 Uiso 1 1 calc R U C15L C 0.1650(13) 0.6058(12) -0.0634(9) 0.056(7) Uiso 1 1 d D . H15L H 0.1184 0.5755 -0.0563 0.067 Uiso 1 1 calc R U N6L N 0.1203(13) 0.5208(11) 0.1499(8) 0.071(7) Uani 1 1 d D . C16L C 0.1792(15) 0.5175(16) 0.1853(10) 0.101(12) Uiso 1 1 d D . H16L H 0.2179 0.5647 0.2079 0.121 Uiso 1 1 calc R U C17L C 0.1895(19) 0.452(2) 0.1924(14) 0.164(18) Uiso 1 1 d D . H17L H 0.2311 0.4550 0.2202 0.197 Uiso 1 1 calc R U C18L C 0.137(2) 0.3834(19) 0.1574(16) 0.163(18) Uiso 1 1 d D . H18L H 0.1468 0.3362 0.1559 0.196 Uiso 1 1 calc R U C19L C 0.069(2) 0.3833(17) 0.1239(16) 0.154(17) Uiso 1 1 d D . H19L H 0.0253 0.3384 0.1051 0.185 Uiso 1 1 calc R U C20L C 0.0688(15) 0.4533(15) 0.1198(11) 0.088(10) Uiso 1 1 d D . H20L H 0.0276 0.4524 0.0925 0.105 Uiso 1 1 calc R U N7L N -0.0158(13) 0.5960(14) 0.3210(12) 0.080(8) Uiso 1 1 d D . C21L C -0.020(2) 0.525(2) 0.2839(13) 0.22(2) Uiso 1 1 d D . H21L H -0.0115 0.5189 0.2463 0.259 Uiso 1 1 calc R U C22L C -0.037(3) 0.4583(19) 0.295(2) 0.28(3) Uiso 1 1 d D . H22L H -0.0371 0.4096 0.2663 0.339 Uiso 1 1 calc R U C23L C -0.052(4) 0.467(3) 0.348(3) 0.41(5) Uiso 1 1 d D . H23L H -0.0666 0.4223 0.3573 0.490 Uiso 1 1 calc R U C24L C -0.046(4) 0.540(4) 0.391(2) 0.51(7) Uiso 1 1 d D . H24L H -0.0526 0.5476 0.4289 0.617 Uiso 1 1 calc R U C25L C -0.029(3) 0.601(2) 0.3726(14) 0.26(3) Uiso 1 1 d D . H25L H -0.0280 0.6504 0.4000 0.308 Uiso 1 1 calc R U N8L N -0.1295(9) 0.7857(10) 0.4302(6) 0.040(6) Uani 1 1 d D . C26L C -0.1900(13) 0.7227(12) 0.4185(9) 0.077(9) Uiso 1 1 d D . H26L H -0.2275 0.7062 0.3845 0.092 Uiso 1 1 calc R U C27L C -0.2035(15) 0.6792(14) 0.4511(11) 0.087(10) Uiso 1 1 d D . H27L H -0.2483 0.6350 0.4391 0.104 Uiso 1 1 calc R U C28L C -0.1520(17) 0.7000(16) 0.5008(12) 0.115(13) Uiso 1 1 d D . H28L H -0.1607 0.6715 0.5243 0.137 Uiso 1 1 calc R U C29L C -0.0857(15) 0.7651(15) 0.5158(10) 0.074(9) Uiso 1 1 d D . H29L H -0.0461 0.7815 0.5487 0.089 Uiso 1 1 calc R U C30L C -0.0819(12) 0.8036(12) 0.4796(8) 0.048(7) Uiso 1 1 d D . H30L H -0.0394 0.8497 0.4915 0.057 Uiso 1 1 calc R U N1I N 0.110(2) 0.891(4) 0.2189(14) 0.34(4) Uani 1 1 d . . C2I C 0.076(2) 0.916(2) 0.2597(16) 0.106(12) Uiso 1 1 d . . H2I H 0.1058 0.9568 0.2938 0.127 Uiso 1 1 calc R U C3I C -0.002(3) 0.887(3) 0.258(2) 0.163(18) Uiso 1 1 d . . H3I H -0.0235 0.8917 0.2921 0.196 Uiso 1 1 calc R U C4I C -0.059(2) 0.847(2) 0.2006(17) 0.123(14) Uiso 1 1 d . . H4I H -0.1170 0.8367 0.1965 0.148 Uiso 1 1 calc R U C5I C -0.014(3) 0.827(2) 0.1532(18) 0.133(15) Uiso 1 1 d . . H5I H -0.0401 0.7968 0.1151 0.159 Uiso 1 1 calc R U C6I C 0.079(3) 0.856(3) 0.168(2) 0.19(2) Uiso 1 1 d . . H6I H 0.1121 0.8478 0.1382 0.223 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 0.0322(17) 0.066(2) 0.0211(15) -0.0029(14) 0.0039(12) 0.0196(15) O1 0.022(8) 0.063(12) 0.013(8) -0.008(8) -0.008(6) 0.001(8) C1 0.042(15) 0.053(19) 0.009(12) -0.001(12) 0.002(10) 0.019(14) Zn2 0.0353(18) 0.066(2) 0.0285(16) 0.0049(15) 0.0034(13) 0.0176(16) O2 0.032(9) 0.046(10) 0.015(8) -0.010(7) 0.007(7) 0.015(8) Zn3 0.0424(19) 0.072(2) 0.0263(16) 0.0085(15) 0.0037(13) 0.0167(17) O3 0.038(9) 0.060(12) 0.018(8) 0.001(8) -0.001(7) 0.013(8) Zn4 0.0356(18) 0.071(2) 0.0223(16) 0.0043(15) 0.0012(13) 0.0106(16) O4 0.037(10) 0.089(14) 0.028(10) -0.014(9) 0.008(8) 0.018(9) Zn5 0.0367(17) 0.060(2) 0.0232(16) -0.0053(14) 0.0062(13) 0.0145(15) O5 0.015(9) 0.086(13) 0.022(9) 0.001(9) 0.001(7) -0.002(9) Zn6 0.0345(17) 0.059(2) 0.0270(16) -0.0048(15) 0.0048(13) 0.0145(15) O6 0.022(9) 0.072(12) 0.023(9) -0.003(8) -0.002(7) 0.008(8) Zn7 0.0337(17) 0.058(2) 0.0243(16) -0.0056(14) 0.0053(13) 0.0121(15) O7 0.037(10) 0.064(13) 0.017(8) -0.016(8) 0.001(7) 0.022(9) Zn8 0.0253(16) 0.059(2) 0.0223(15) -0.0055(14) 0.0025(12) 0.0125(14) O8 0.016(9) 0.065(12) 0.030(9) -0.003(8) -0.009(7) 0.007(8) O9 0.029(9) 0.050(11) 0.029(9) -0.016(8) -0.012(7) 0.005(8) O10 0.016(9) 0.084(14) 0.041(10) -0.030(9) 0.000(7) 0.022(9) O11 0.023(9) 0.074(12) 0.014(8) 0.001(8) 0.007(6) 0.014(8) O13 0.046(10) 0.056(12) 0.017(8) 0.000(8) 0.005(7) 0.020(9) O14 0.031(10) 0.062(12) 0.039(10) -0.006(8) 0.022(8) 0.017(8) O15 0.033(9) 0.065(12) 0.021(8) -0.006(8) 0.011(7) 0.021(8) O16 0.014(8) 0.083(13) 0.016(8) -0.004(8) 0.007(6) 0.026(8) O18 0.042(10) 0.057(12) 0.017(8) 0.002(8) 0.012(7) 0.016(8) O19 0.014(8) 0.048(11) 0.026(8) -0.014(8) -0.006(6) 0.014(7) O20 0.037(10) 0.030(10) 0.056(11) -0.004(8) 0.032(8) 0.000(8) O21 0.017(8) 0.090(13) 0.011(8) -0.015(8) 0.002(6) 0.017(8) O23 0.025(9) 0.077(13) 0.042(10) 0.017(9) 0.005(8) 0.026(9) O24 0.036(10) 0.075(13) 0.035(10) 0.011(9) 0.001(8) 0.015(9) O2L 0.086(16) 0.076(16) 0.111(18) 0.046(14) -0.028(13) 0.000(12) C2 0.006(12) 0.043(18) 0.044(16) 0.005(14) -0.003(11) -0.013(11) C6 0.015(13) 0.07(2) 0.042(15) 0.005(15) 0.010(11) 0.024(13) C9 0.036(16) 0.10(2) 0.027(14) 0.024(15) 0.008(12) 0.035(16) C10 0.002(12) 0.10(2) 0.033(15) 0.004(15) -0.001(11) 0.005(14) C11 0.039(16) 0.07(2) 0.031(15) 0.024(14) -0.002(12) 0.018(15) C12 0.025(15) 0.09(2) 0.040(16) -0.015(15) 0.003(12) 0.028(15) C14 0.021(13) 0.08(2) 0.038(15) -0.006(14) -0.009(11) 0.017(13) C18 0.037(17) 0.10(3) 0.009(12) 0.011(14) -0.002(11) 0.011(16) C19 0.027(14) 0.046(18) 0.008(11) -0.007(11) 0.001(10) 0.017(13) C21 0.045(16) 0.045(17) 0.034(15) 0.005(12) 0.023(12) 0.025(13) C22 0.036(15) 0.045(17) 0.037(15) -0.014(12) 0.004(12) 0.012(13) C23 0.012(13) 0.058(18) 0.030(14) -0.021(12) -0.013(11) -0.004(12) C24 0.027(14) 0.032(15) 0.038(15) -0.006(12) 0.014(12) -0.002(11) C26 0.022(13) 0.051(17) 0.016(12) 0.007(11) 0.004(10) 0.009(11) C28 0.029(15) 0.06(2) 0.050(17) 0.000(14) 0.016(12) 0.002(13) C29 0.031(15) 0.14(3) 0.038(16) 0.022(18) -0.005(12) 0.042(17) C30 0.029(15) 0.09(2) 0.037(15) -0.005(15) -0.004(12) 0.027(15) C31 0.08(2) 0.10(3) 0.050(19) 0.023(18) 0.007(17) 0.02(2) C32 0.06(2) 0.10(3) 0.06(2) 0.017(19) -0.041(17) -0.004(18) C33 0.15(4) 0.16(4) 0.07(3) 0.05(3) -0.04(3) 0.04(3) C34 0.34(7) 0.07(3) 0.09(3) 0.03(2) -0.09(4) -0.07(3) C35 0.025(14) 0.08(2) 0.042(16) 0.009(15) -0.005(12) 0.024(14) C42 0.008(13) 0.12(3) 0.08(2) 0.017(19) 0.016(13) 0.017(15) C43 0.04(2) 0.11(3) 0.22(5) -0.12(3) -0.06(2) 0.006(19) C44 0.11(3) 0.24(5) 0.18(5) -0.10(4) -0.08(3) 0.14(4) C45 0.06(3) 0.14(4) 0.18(5) 0.04(3) 0.03(3) 0.04(2) C46 0.08(3) 0.28(6) 0.13(4) -0.05(4) -0.05(3) 0.07(3) C47 0.010(13) 0.10(2) 0.08(2) 0.029(18) 0.011(13) 0.006(14) C50 0.08(3) 0.17(4) 0.08(3) 0.05(3) -0.01(2) 0.02(3) C51 0.07(2) 0.06(2) 0.09(3) -0.01(2) -0.02(2) -0.002(18) C52 0.013(15) 0.15(3) 0.10(3) 0.02(2) 0.000(16) 0.003(17) C53 0.041(15) 0.059(18) 0.025(13) 0.006(13) 0.004(11) 0.029(13) C55 0.024(14) 0.064(19) 0.019(13) -0.019(12) -0.005(11) 0.018(13) C70 0.08(2) 0.055(19) 0.013(13) -0.001(13) 0.017(13) 0.025(16) C73 0.050(17) 0.09(2) 0.029(15) 0.003(14) 0.010(13) 0.026(16) C74 0.019(13) 0.048(18) 0.056(17) 0.004(14) 0.009(12) -0.004(12) C75 0.054(18) 0.10(2) 0.016(14) 0.004(14) 0.021(13) 0.035(17) C76 0.050(18) 0.056(19) 0.025(15) -0.004(13) 0.016(13) 0.003(15) C77 0.017(13) 0.09(2) 0.017(13) -0.011(13) 0.004(10) 0.016(14) C79 0.025(13) 0.028(15) 0.030(13) 0.003(11) 0.011(10) -0.004(11) C80 0.037(15) 0.07(2) 0.042(16) -0.002(14) 0.028(12) 0.025(14) C83 0.029(14) 0.10(2) 0.032(15) 0.035(15) -0.015(11) -0.002(14) C84 0.032(14) 0.046(17) 0.025(13) -0.029(12) 0.002(11) -0.007(12) C86 0.07(2) 0.16(3) 0.032(16) 0.035(18) 0.019(14) 0.07(2) C87 0.025(14) 0.09(2) 0.031(15) 0.011(14) -0.010(11) 0.021(14) C88 0.020(13) 0.057(18) 0.040(15) 0.010(13) 0.004(11) -0.006(12) C89 0.016(13) 0.12(3) 0.034(15) 0.011(16) -0.017(11) 0.009(14) C90 0.017(13) 0.10(2) 0.015(13) -0.011(13) -0.005(10) 0.019(13) C91 0.053(17) 0.09(2) 0.022(14) 0.007(14) -0.018(12) 0.030(16) C92 0.12(3) 0.12(3) 0.027(16) 0.002(17) 0.002(16) 0.06(2) C93 0.030(15) 0.09(2) 0.025(14) 0.004(14) -0.020(11) 0.001(15) C94 0.037(16) 0.09(2) 0.036(15) 0.002(15) 0.001(13) 0.036(16) C95 0.05(2) 0.12(3) 0.10(3) 0.05(2) 0.018(18) 0.027(19) C99 0.050(17) 0.09(2) 0.019(13) -0.001(14) -0.007(12) 0.031(16) C100 0.08(3) 0.09(3) 0.11(3) -0.02(2) -0.05(2) -0.05(2) N1L 0.033(12) 0.057(14) 0.023(11) -0.007(10) 0.005(9) 0.018(10) C1L 0.040(16) 0.051(18) 0.031(15) -0.001(13) 0.006(12) -0.001(13) C2L 0.062(19) 0.08(2) 0.029(15) 0.005(15) 0.016(14) 0.031(17) C3L 0.13(3) 0.08(3) 0.06(2) -0.023(19) 0.04(2) 0.04(2) C4L 0.18(4) 0.21(4) 0.019(17) 0.00(2) 0.03(2) 0.13(3) N4L 0.091(19) 0.079(19) 0.051(15) 0.024(14) -0.035(13) 0.013(15) N5L 0.032(13) 0.059(16) 0.041(13) -0.004(11) -0.006(10) -0.006(11) C11L 0.07(2) 0.11(3) 0.043(19) -0.036(18) 0.013(16) -0.04(2) N6L 0.060(16) 0.078(18) 0.044(14) -0.011(12) 0.020(12) 0.012(14) N8L 0.010(10) 0.070(15) 0.017(10) -0.012(9) 0.000(8) 0.014(10) N1I 0.20(4) 0.67(11) 0.06(2) -0.07(4) -0.01(2) 0.34(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 N1L Zn1 O2 123.8(6) N1L Zn1 O14 101.3(7) O2 Zn1 O14 134.7(5) N1L Zn1 O1 98.1(6) O2 Zn1 O1 82.3(6) O14 Zn1 O1 89.1(6) N1L Zn1 O15 101.6(6) O2 Zn1 O15 90.3(6) O14 Zn1 O15 82.8(6) O1 Zn1 O15 159.8(5) C5 O1 Zn1 108.8(13) C2 C1 C6 125(2) C2 C1 H1 117.3 C6 C1 H1 117.3 O14 Zn2 O5 135.1(7) O14 Zn2 O2L 119.9(7) O5 Zn2 O2L 104.8(8) O14 Zn2 O13 83.0(6) O5 Zn2 O13 90.9(5) O2L Zn2 O13 94.3(7) O14 Zn2 O4 90.5(7) O5 Zn2 O4 83.1(6) O2L Zn2 O4 102.0(7) O13 Zn2 O4 163.6(7) C4 O2 Zn1 109.3(13) C4 O2 Zn8 110.4(12) Zn1 O2 Zn8 137.6(7) O24 Zn3 O3L 97.8(7) O24 Zn3 O5 91.6(6) O3L Zn3 O5 104.6(7) O24 Zn3 O23 82.1(6) O3L Zn3 O23 118.9(6) O5 Zn3 O23 136.5(7) O24 Zn3 O6 162.5(7) O3L Zn3 O6 99.6(6) O5 Zn3 O6 81.5(6) O23 Zn3 O6 91.8(6) C3 O3 Zn8 109.0(13) N4L Zn4 O8 104.5(8) N4L Zn4 O22 96.9(7) O8 Zn4 O22 90.2(6) N4L Zn4 O23 121.3(8) O8 Zn4 O23 134.1(6) O22 Zn4 O23 81.3(6) N4L Zn4 O7 99.8(7) O8 Zn4 O7 81.7(6) O22 Zn4 O7 162.8(6) O23 Zn4 O7 93.4(5) C10 O4 Zn2 108.5(13) O20 Zn5 N5L 127.3(7) O20 Zn5 O21 83.8(6) N5L Zn5 O21 99.5(6) O20 Zn5 O9 88.6(6) N5L Zn5 O9 99.3(6) O21 Zn5 O9 160.7(5) O20 Zn5 O8 134.2(6) N5L Zn5 O8 98.5(7) O21 Zn5 O8 90.1(6) O9 Zn5 O8 82.5(6) C11 O5 Zn3 111.3(13) C11 O5 Zn2 108.4(13) Zn3 O5 Zn2 137.7(7) O11 Zn6 N6L 101.0(7) O11 Zn6 O20 135.2(6) N6L Zn6 O20 123.7(7) O11 Zn6 O10 82.8(6) N6L Zn6 O10 103.9(8) O20 Zn6 O10 89.0(7) O11 Zn6 O19 90.5(5) N6L Zn6 O19 95.3(8) O20 Zn6 O19 83.0(6) O10 Zn6 O19 160.6(6) C12 O6 Zn3 113.1(13) N7L Zn7 O12 97.4(8) N7L Zn7 O17 108.5(10) O12 Zn7 O17 93.2(6) N7L Zn7 O11 115.5(10) O12 Zn7 O11 82.9(6) O17 Zn7 O11 136.0(6) N7L Zn7 O18 98.4(8) O12 Zn7 O18 164.2(7) O17 Zn7 O18 81.9(5) O11 Zn7 O18 90.2(5) C17 O7 Zn4 110.3(14) N8L Zn8 O16 101.8(6) N8L Zn8 O2 129.3(6) O16 Zn8 O2 91.2(6) N8L Zn8 O17 96.5(6) O16 Zn8 O17 82.1(5) O2 Zn8 O17 133.9(5) N8L Zn8 O3 95.4(6) O16 Zn8 O3 161.9(6) O2 Zn8 O3 82.1(6) O17 Zn8 O3 90.4(6) C18 O8 Zn4 109.4(16) C18 O8 Zn5 108.9(16) Zn4 O8 Zn5 139.1(7) C19 O9 Zn5 111.9(14) C24 O10 Zn6 110.3(13) C25 O11 Zn6 110.5(12) C25 O11 Zn7 107.9(12) Zn6 O11 Zn7 139.4(7) C26 O12 Zn7 112.9(12) C55 O13 Zn2 106.3(13) C56 O14 Zn2 114.0(14) C56 O14 Zn1 104.5(15) Zn2 O14 Zn1 138.9(8) C57 O15 Zn1 110.5(13) C62 O16 Zn8 109.4(13) C63 O17 Zn7 109.8(12) C63 O17 Zn8 110.3(12) Zn7 O17 Zn8 137.2(7) C64 O18 Zn7 110.7(12) C69 O19 Zn6 109.7(13) C70 O20 Zn5 107.3(13) C70 O20 Zn6 109.7(14) Zn5 O20 Zn6 141.2(8) C71 O21 Zn5 109.9(14) C76 O22 Zn4 110.0(14) C77 O23 Zn3 110.8(14) C77 O23 Zn4 109.2(14) Zn3 O23 Zn4 137.2(8) C78 O24 Zn3 110.0(14) C1 C2 C3 115(2) C1 C2 C28 126(2) C3 C2 C28 119(2) C4 C3 O3 118.4(19) C4 C3 C2 122(2) O3 C3 C2 120(2) C5 C4 C3 121(2) C5 C4 O2 119(2) C3 C4 O2 118.9(19) C4 C5 O1 119(2) C4 C5 C6 120(2) O1 C5 C6 122(2) C1 C6 C5 117(2) C1 C6 C7 122(2) C5 C6 C7 121(2) C6 C7 C29 113.1(19) C6 C7 C9 110.5(18) C29 C7 C9 115.3(19) C6 C7 H7 105.7 C29 C7 H7 105.7 C9 C7 H7 105.7 C13 C8 C9 116(2) C13 C8 H8 122.2 C9 C8 H8 122.2 C10 C9 C8 121(2) C10 C9 C7 121(2) C8 C9 C7 118(2) C11 C10 C9 121(2) C11 C10 O4 116(2) C9 C10 O4 122(2) C10 C11 O5 122(2) C10 C11 C12 121(2) O5 C11 C12 117(2) O6 C12 C13 129(2) O6 C12 C11 115(2) C13 C12 C11 116(2) C12 C13 C8 125(2) C12 C13 C14 117(2) C8 C13 C14 117(2) C35 C14 C16 113.0(18) C35 C14 C13 113.9(18) C16 C14 C13 109.3(17) C35 C14 H14 106.7 C16 C14 H14 106.7 C13 C14 H14 106.7 C16 C15 C20 121(2) C16 C15 H15 119.3 C20 C15 H15 119.3 C15 C16 C17 122(2) C15 C16 C14 123(2) C17 C16 C14 115(2) O7 C17 C16 128(2) O7 C17 C18 115(2) C16 C17 C18 117(2) C17 C18 O8 121(3) C17 C18 C19 121(2) O8 C18 C19 119(2) C20 C19 O9 126(2) C20 C19 C18 117(2) O9 C19 C18 117(2) C19 C20 C15 121(2) C19 C20 C21 120(2) C15 C20 C21 120(2) C20 C21 C23 110.8(18) C20 C21 C41 115.1(19) C23 C21 C41 110.4(17) C20 C21 H21 106.7 C23 C21 H21 106.7 C41 C21 H21 106.7 C23 C22 C27 122(2) C23 C22 H22 119.0 C27 C22 H22 119.0 C22 C23 C24 115(2) C22 C23 C21 124(2) C24 C23 C21 119.3(19) C23 C24 C25 124(2) C23 C24 O10 123(2) C25 C24 O10 113(2) O11 C25 C26 123(2) O11 C25 C24 121(2) C26 C25 C24 116(2) C27 C26 C25 123(2) C27 C26 O12 126.5(19) C25 C26 O12 110.9(18) C26 C27 C22 119(2) C26 C27 C28 120(2) C22 C27 C28 119(2) C2 C28 C27 111.8(18) C2 C28 C47 110.5(18) C27 C28 C47 114.2(18) C2 C28 H28 106.6 C27 C28 H28 106.6 C47 C28 H28 106.6 C30 C29 C7 112.1(17) C30 C29 H29A 109.2 C7 C29 H29A 109.2 C30 C29 H29B 109.2 C7 C29 H29B 109.2 H29A C29 H29B 107.9 C29 C30 C31 110.6(16) C29 C30 H30A 109.5 C31 C30 H30A 109.5 C29 C30 H30B 109.5 C31 C30 H30B 109.5 H30A C30 H30B 108.1 C32 C31 C30 113.9(18) C32 C31 H31A 108.8 C30 C31 H31A 108.8 C32 C31 H31B 108.8 C30 C31 H31B 108.8 H31A C31 H31B 107.7 C33 C32 C31 112.1(19) C33 C32 H32A 109.2 C31 C32 H32A 109.2 C33 C32 H32B 109.2 C31 C32 H32B 109.2 H32A C32 H32B 107.9 C32 C33 C34 110(2) C32 C33 H33A 109.7 C34 C33 H33A 109.7 C32 C33 H33B 109.7 C34 C33 H33B 109.7 H33A C33 H33B 108.2 C33 C34 H34A 109.5 C33 C34 H34B 109.5 H34A C34 H34B 109.5 C33 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C36 C35 C14 109.2(18) C36 C35 H35A 109.8 C14 C35 H35A 109.8 C36 C35 H35B 109.8 C14 C35 H35B 109.8 H35A C35 H35B 108.3 C35 C36 C37 115(2) C35 C36 H36A 108.5 C37 C36 H36A 108.5 C35 C36 H36B 108.5 C37 C36 H36B 108.5 H36A C36 H36B 107.5 C38 C37 C36 110(2) C38 C37 H37A 109.6 C36 C37 H37A 109.6 C38 C37 H37B 109.6 C36 C37 H37B 109.6 H37A C37 H37B 108.1 C37 C38 C39 103(2) C37 C38 H38A 111.1 C39 C38 H38A 111.1 C37 C38 H38B 111.1 C39 C38 H38B 111.1 H38A C38 H38B 109.1 C40 C39 C38 113(2) C40 C39 H39A 109.0 C38 C39 H39A 109.0 C40 C39 H39B 109.0 C38 C39 H39B 109.0 H39A C39 H39B 107.8 C39 C40 H40A 109.5 C39 C40 H40B 109.5 H40A C40 H40B 109.5 C39 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C42 C41 C21 110.2(16) C42 C41 H41A 109.6 C21 C41 H41A 109.6 C42 C41 H41B 109.6 C21 C41 H41B 109.6 H41A C41 H41B 108.1 C41 C42 C43 116.3(19) C41 C42 H42A 108.2 C43 C42 H42A 108.2 C41 C42 H42B 108.2 C43 C42 H42B 108.2 H42A C42 H42B 107.4 C44 C43 C42 113(2) C44 C43 H43A 109.0 C42 C43 H43A 109.0 C44 C43 H43B 109.0 C42 C43 H43B 109.0 H43A C43 H43B 107.8 C43 C44 C45 114(2) C43 C44 H44A 108.9 C45 C44 H44A 108.9 C43 C44 H44B 108.9 C45 C44 H44B 108.9 H44A C44 H44B 107.7 C46 C45 C44 109(2) C46 C45 H45A 109.9 C44 C45 H45A 109.9 C46 C45 H45B 109.9 C44 C45 H45B 109.9 H45A C45 H45B 108.3 C45 C46 H46A 109.5 C45 C46 H46B 109.5 H46A C46 H46B 109.5 C45 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C48 C47 C28 113.6(17) C48 C47 H47A 108.8 C28 C47 H47A 108.8 C48 C47 H47B 108.8 C28 C47 H47B 108.8 H47A C47 H47B 107.7 C47 C48 C49 110.0(16) C47 C48 H48A 109.7 C49 C48 H48A 109.7 C47 C48 H48B 109.7 C49 C48 H48B 109.7 H48A C48 H48B 108.2 C50 C49 C48 112.4(18) C50 C49 H49A 109.1 C48 C49 H49A 109.1 C50 C49 H49B 109.1 C48 C49 H49B 109.1 H49A C49 H49B 107.9 C49 C50 C51 111.4(19) C49 C50 H50A 109.3 C51 C50 H50A 109.3 C49 C50 H50B 109.3 C51 C50 H50B 109.3 H50A C50 H50B 108.0 C52 C51 C50 112(2) C52 C51 H51A 109.2 C50 C51 H51A 109.2 C52 C51 H51B 109.2 C50 C51 H51B 109.2 H51A C51 H51B 107.9 C51 C52 H52A 109.5 C51 C52 H52B 109.5 H52A C52 H52B 109.5 C51 C52 H52C 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C58 C53 C54 129(2) C58 C53 H53 115.7 C54 C53 H53 115.7 C53 C54 C55 113(2) C53 C54 C80 125(2) C55 C54 C80 121(2) O13 C55 C56 120(2) O13 C55 C54 119(2) C56 C55 C54 121(2) C57 C56 O14 129(2) C57 C56 C55 117(2) O14 C56 C55 114(2) C56 C57 O15 112(2) C56 C57 C58 126(2) O15 C57 C58 121.8(19) C53 C58 C57 113(2) C53 C58 C59 128(2) C57 C58 C59 118.2(19) C58 C59 C81 108.3(16) C58 C59 C61 111.6(17) C81 C59 C61 114.7(17) C58 C59 H59 107.3 C81 C59 H59 107.3 C61 C59 H59 107.3 C65 C60 C61 123(2) C65 C60 H60 118.7 C61 C60 H60 118.7 C62 C61 C60 119(2) C62 C61 C59 119(2) C60 C61 C59 120(2) C61 C62 O16 123(2) C61 C62 C63 122(2) O16 C62 C63 115(2) O17 C63 C64 122.6(19) O17 C63 C62 121.1(19) C64 C63 C62 116(2) O18 C64 C63 113.3(18) O18 C64 C65 124.7(18) C63 C64 C65 121(2) C60 C65 C64 117.9(19) C60 C65 C66 126.8(19) C64 C65 C66 115.3(18) C68 C66 C87 108.7(16) C68 C66 C65 109.6(17) C87 C66 C65 111.7(17) C68 C66 H66 108.9 C87 C66 H66 108.9 C65 C66 H66 108.9 C68 C67 C72 128(2) C68 C67 H67 116.2 C72 C67 H67 116.2 C67 C68 C69 116(2) C67 C68 C66 130(2) C69 C68 C66 114.2(19) O19 C69 C70 120(2) O19 C69 C68 122(2) C70 C69 C68 117(2) C71 C70 C69 125(2) C71 C70 O20 120(2) C69 C70 O20 115(2) C70 C71 O21 118(2) C70 C71 C72 120(2) O21 C71 C72 122(2) C71 C72 C67 115(2) C71 C72 C73 120(2) C67 C72 C73 125(2) C75 C73 C72 110(2) C75 C73 C93 114(2) C72 C73 C93 113.2(19) C75 C73 H73 106.3 C72 C73 H73 106.3 C93 C73 H73 106.3 C79 C74 C75 121(2) C79 C74 H74 119.7 C75 C74 H74 119.7 C76 C75 C74 116(2) C76 C75 C73 122(2) C74 C75 C73 121(2) C77 C76 C75 125(2) C77 C76 O22 116(2) C75 C76 O22 119(2) C76 C77 O23 123(2) C76 C77 C78 118(2) O23 C77 C78 120(2) C77 C78 C79 125(2) C77 C78 O24 116(2) C79 C78 O24 119(2) C78 C79 C74 115(2) C78 C79 C80 122(2) C74 C79 C80 122(2) C54 C80 C99 114(2) C54 C80 C79 107.3(18) C99 C80 C79 112.9(16) C54 C80 H80 107.4 C99 C80 H80 107.4 C79 C80 H80 107.4 C82 C81 C59 112.0(15) C82 C81 H81A 109.2 C59 C81 H81A 109.2 C82 C81 H81B 109.2 C59 C81 H81B 109.2 H81A C81 H81B 107.9 C81 C82 C83 115.0(15) C81 C82 H82A 108.5 C83 C82 H82A 108.5 C81 C82 H82B 108.5 C83 C82 H82B 108.5 H82A C82 H82B 107.5 C84 C83 C82 112.3(15) C84 C83 H83A 109.1 C82 C83 H83A 109.1 C84 C83 H83B 109.1 C82 C83 H83B 109.1 H83A C83 H83B 107.9 C83 C84 C85 111.9(15) C83 C84 H84A 109.2 C85 C84 H84A 109.2 C83 C84 H84B 109.2 C85 C84 H84B 109.2 H84A C84 H84B 107.9 C86 C85 C84 110.2(16) C86 C85 H85A 109.6 C84 C85 H85A 109.6 C86 C85 H85B 109.6 C84 C85 H85B 109.6 H85A C85 H85B 108.1 C85 C86 H86A 109.5 C85 C86 H86B 109.5 H86A C86 H86B 109.5 C85 C86 H86C 109.5 H86A C86 H86C 109.5 H86B C86 H86C 109.5 C88 C87 C66 110.9(15) C88 C87 H87A 109.5 C66 C87 H87A 109.5 C88 C87 H87B 109.5 C66 C87 H87B 109.5 H87A C87 H87B 108.0 C89 C88 C87 112.0(14) C89 C88 H88A 109.2 C87 C88 H88A 109.2 C89 C88 H88B 109.2 C87 C88 H88B 109.2 H88A C88 H88B 107.9 C88 C89 C90 111.6(14) C88 C89 H89A 109.3 C90 C89 H89A 109.3 C88 C89 H89B 109.3 C90 C89 H89B 109.3 H89A C89 H89B 108.0 C91 C90 C89 109.0(14) C91 C90 H90A 109.9 C89 C90 H90A 109.9 C91 C90 H90B 109.9 C89 C90 H90B 109.9 H90A C90 H90B 108.3 C92 C91 C90 110.3(17) C92 C91 H91A 109.6 C90 C91 H91A 109.6 C92 C91 H91B 109.6 C90 C91 H91B 109.6 H91A C91 H91B 108.1 C91 C92 H92A 109.5 C91 C92 H92B 109.5 H92A C92 H92B 109.5 C91 C92 H92C 109.5 H92A C92 H92C 109.5 H92B C92 H92C 109.5 C94 C93 C73 114.4(17) C94 C93 H93A 108.7 C73 C93 H93A 108.7 C94 C93 H93B 108.7 C73 C93 H93B 108.7 H93A C93 H93B 107.6 C93 C94 C95 113.8(16) C93 C94 H94A 108.8 C95 C94 H94A 108.8 C93 C94 H94B 108.8 C95 C94 H94B 108.8 H94A C94 H94B 107.7 C94 C95 C96 108.8(18) C94 C95 H95A 109.9 C96 C95 H95A 109.9 C94 C95 H95B 109.9 C96 C95 H95B 109.9 H95A C95 H95B 108.3 C95 C96 C97 111(2) C95 C96 H96A 109.4 C97 C96 H96A 109.4 C95 C96 H96B 109.4 C97 C96 H96B 109.4 H96A C96 H96B 108.0 C98 C97 C96 111(2) C98 C97 H97A 109.5 C96 C97 H97A 109.5 C98 C97 H97B 109.5 C96 C97 H97B 109.5 H97A C97 H97B 108.1 C97 C98 H98A 109.5 C97 C98 H98B 109.5 H98A C98 H98B 109.5 C97 C98 H98C 109.5 H98A C98 H98C 109.5 H98B C98 H98C 109.5 C80 C99 C100 107.5(15) C80 C99 H99A 110.2 C100 C99 H99A 110.2 C80 C99 H99B 110.2 C100 C99 H99B 110.2 H99A C99 H99B 108.5 C101 C100 C99 113(2) C101 C100 H10A 109.1 C99 C100 H10A 109.1 C101 C100 H10B 109.1 C99 C100 H10B 109.1 H10A C100 H10B 107.8 C102 C101 C100 111(2) C102 C101 H10C 109.5 C100 C101 H10C 109.5 C102 C101 H10D 109.5 C100 C101 H10D 109.5 H10C C101 H10D 108.1 C101 C102 C103 107(2) C101 C102 H10E 110.3 C103 C102 H10E 110.3 C101 C102 H10F 110.3 C103 C102 H10F 110.3 H10E C102 H10F 108.5 C104 C103 C102 101(2) C104 C103 H10G 111.5 C102 C103 H10G 111.5 C104 C103 H10H 111.5 C102 C103 H10H 111.5 H10G C103 H10H 109.3 C103 C104 H10I 109.5 C103 C104 H10J 109.5 H10I C104 H10J 109.5 C103 C104 H10K 109.5 H10I C104 H10K 109.5 H10J C104 H10K 109.5 C1L N1L C5L 115.4(16) C1L N1L Zn1 123.4(13) C5L N1L Zn1 120.5(13) N1L C1L C2L 125.3(18) N1L C1L H1L 117.3 C2L C1L H1L 117.3 C3L C2L C1L 116.7(18) C3L C2L H2L 121.7 C1L C2L H2L 121.7 C2L C3L C4L 122(2) C2L C3L H3L 119.1 C4L C3L H3L 119.1 C5L C4L C3L 114(2) C5L C4L H4L 123.0 C3L C4L H4L 123.0 N1L C5L C4L 126.6(19) N1L C5L H5L 116.7 C4L C5L H5L 116.7 C6L N4L C10L 117.1(19) C6L N4L Zn4 118.3(18) C10L N4L Zn4 124(2) N4L C6L C7L 124(2) N4L C6L H6L 118.0 C7L C6L H6L 118.0 C8L C7L C6L 117(2) C8L C7L H7L 121.7 C6L C7L H7L 121.7 C7L C8L C9L 122(2) C7L C8L H8L 118.8 C9L C8L H8L 118.8 C8L C9L C10L 113(2) C8L C9L H9L 123.6 C10L C9L H9L 123.6 N4L C10L C9L 126(2) N4L C10L H10L 117.2 C9L C10L H10L 117.2 C15L N5L C11L 115.0(16) C15L N5L Zn5 124.8(15) C11L N5L Zn5 119.7(14) N5L C11L C12L 122.5(18) N5L C11L H11L 118.8 C12L C11L H11L 118.8 C13L C12L C11L 121(2) C13L C12L H12L 119.5 C11L C12L H12L 119.5 C12L C13L C14L 119(2) C12L C13L H13L 120.7 C14L C13L H13L 120.7 C15L C14L C13L 114(2) C15L C14L H14L 122.9 C13L C14L H14L 122.9 N5L C15L C14L 128.8(19) N5L C15L H15L 115.6 C14L C15L H15L 115.6 C20L N6L C16L 113.7(19) C20L N6L Zn6 121.8(18) C16L N6L Zn6 123.2(17) N6L C16L C17L 127(2) N6L C16L H16L 116.7 C17L C16L H16L 116.7 C18L C17L C16L 117(2) C18L C17L H17L 121.5 C16L C17L H17L 121.5 C17L C18L C19L 119(2) C17L C18L H18L 120.3 C19L C18L H18L 120.3 C20L C19L C18L 116(2) C20L C19L H19L 122.2 C18L C19L H19L 122.2 N6L C20L C19L 127(2) N6L C20L H20L 116.7 C19L C20L H20L 116.7 C25L N7L C21L 114(2) C25L N7L Zn7 132(3) C21L N7L Zn7 113(3) N7L C21L C22L 127(2) N7L C21L H21L 116.7 C22L C21L H21L 116.7 C23L C22L C21L 116(2) C23L C22L H22L 121.8 C21L C22L H22L 121.8 C22L C23L C24L 121(3) C22L C23L H23L 119.7 C24L C23L H23L 119.7 C25L C24L C23L 116(2) C25L C24L H24L 122.2 C23L C24L H24L 122.2 N7L C25L C24L 126(2) N7L C25L H25L 116.8 C24L C25L H25L 116.8 C26L N8L C30L 111.0(16) C26L N8L Zn8 122.5(13) C30L N8L Zn8 124.7(13) N8L C26L C27L 126.4(19) N8L C26L H26L 116.8 C27L C26L H26L 116.8 C28L C27L C26L 120(2) C28L C27L H27L 120.1 C26L C27L H27L 120.1 C27L C28L C29L 118(2) C27L C28L H28L 121.2 C29L C28L H28L 121.2 C30L C29L C28L 116(2) C30L C29L H29L 122.1 C28L C29L H29L 122.1 N8L C30L C29L 129.5(19) N8L C30L H30L 115.2 C29L C30L H30L 115.2 C2I N1I C6I 128(5) N1I C2I C3I 122(5) N1I C2I H2I 119.2 C3I C2I H2I 119.2 C2I C3I C4I 120(5) C2I C3I H3I 119.8 C4I C3I H3I 119.8 C5I C4I C3I 111(4) C5I C4I H4I 124.5 C3I C4I H4I 124.5 C4I C5I C6I 117(4) C4I C5I H5I 121.5 C6I C5I H5I 121.5 N1I C6I C5I 118(5) N1I C6I H6I 120.9 C5I C6I H6I 120.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Zn1 N1L 2.035(15) Zn1 O2 2.039(15) Zn1 O14 2.063(16) Zn1 O1 2.065(12) Zn1 O15 2.065(14) O1 C5 1.38(2) C1 C2 1.34(3) C1 C6 1.42(3) C1 H1 0.9500 Zn2 O14 1.977(17) Zn2 O5 2.027(14) Zn2 O2L 2.05(2) Zn2 O13 2.060(15) Zn2 O4 2.068(16) O2 C4 1.38(2) O2 Zn8 2.067(15) Zn3 O24 1.995(14) Zn3 O3L 2.005(16) Zn3 O5 2.022(14) Zn3 O23 2.028(14) Zn3 O6 2.031(14) O3 C3 1.42(2) O3 Zn8 2.077(13) Zn4 N4L 1.98(2) Zn4 O8 2.002(16) Zn4 O22 2.016(15) Zn4 O23 2.051(15) Zn4 O7 2.099(14) O4 C10 1.40(3) Zn5 O20 1.970(16) Zn5 N5L 2.036(17) Zn5 O21 2.051(14) Zn5 O9 2.055(14) Zn5 O8 2.074(16) O5 C11 1.38(3) Zn6 O11 2.019(13) Zn6 N6L 2.03(2) Zn6 O20 2.048(15) Zn6 O10 2.069(14) Zn6 O19 2.091(12) O6 C12 1.35(3) Zn7 N7L 1.89(2) Zn7 O12 1.996(16) Zn7 O17 1.998(14) Zn7 O11 2.032(13) Zn7 O18 2.049(14) O7 C17 1.36(3) Zn8 N8L 1.979(16) Zn8 O16 2.063(14) Zn8 O17 2.074(14) O8 C18 1.40(3) O9 C19 1.36(2) O10 C24 1.43(2) O11 C25 1.37(2) O12 C26 1.43(2) O13 C55 1.39(3) O14 C56 1.35(3) O15 C57 1.40(2) O16 C62 1.42(3) O17 C63 1.31(2) O18 C64 1.37(2) O19 C69 1.35(3) O20 C70 1.49(3) O21 C71 1.36(3) O22 C76 1.43(3) O23 C77 1.33(2) O24 C78 1.42(3) C2 C3 1.45(3) C2 C28 1.53(3) C3 C4 1.38(3) C4 C5 1.36(3) C5 C6 1.42(3) C6 C7 1.50(3) C7 C29 1.539(17) C7 C9 1.56(3) C7 H7 1.0000 C8 C13 1.40(3) C8 C9 1.46(3) C8 H8 0.9500 C9 C10 1.37(3) C10 C11 1.37(3) C11 C12 1.44(3) C12 C13 1.39(3) C13 C14 1.61(3) C14 C35 1.547(16) C14 C16 1.56(3) C14 H14 1.0000 C15 C16 1.31(3) C15 C20 1.39(3) C15 H15 0.9500 C16 C17 1.38(3) C17 C18 1.39(3) C18 C19 1.45(3) C19 C20 1.35(3) C20 C21 1.50(3) C21 C23 1.51(3) C21 C41 1.569(17) C21 H21 1.0000 C22 C23 1.38(3) C22 C27 1.41(3) C22 H22 0.9500 C23 C24 1.39(3) C24 C25 1.42(3) C25 C26 1.40(3) C26 C27 1.32(3) C27 C28 1.53(3) C28 C47 1.550(16) C28 H28 1.0000 C29 C30 1.531(17) C29 H29A 0.9900 C29 H29B 0.9900 C30 C31 1.544(17) C30 H30A 0.9900 C30 H30B 0.9900 C31 C32 1.523(17) C31 H31A 0.9900 C31 H31B 0.9900 C32 C33 1.519(18) C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.522(18) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C36 1.508(18) C35 H35A 0.9900 C35 H35B 0.9900 C36 C37 1.551(18) C36 H36A 0.9900 C36 H36B 0.9900 C37 C38 1.513(19) C37 H37A 0.9900 C37 H37B 0.9900 C38 C39 1.568(19) C38 H38A 0.9900 C38 H38B 0.9900 C39 C40 1.545(19) C39 H39A 0.9900 C39 H39B 0.9900 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C41 C42 1.501(17) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.531(16) C42 H42A 0.9900 C42 H42B 0.9900 C43 C44 1.491(19) C43 H43A 0.9900 C43 H43B 0.9900 C44 C45 1.546(19) C44 H44A 0.9900 C44 H44B 0.9900 C45 C46 1.524(19) C45 H45A 0.9900 C45 H45B 0.9900 C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C47 C48 1.515(17) C47 H47A 0.9900 C47 H47B 0.9900 C48 C49 1.551(17) C48 H48A 0.9900 C48 H48B 0.9900 C49 C50 1.502(18) C49 H49A 0.9900 C49 H49B 0.9900 C50 C51 1.536(17) C50 H50A 0.9900 C50 H50B 0.9900 C51 C52 1.517(18) C51 H51A 0.9900 C51 H51B 0.9900 C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 C58 1.35(3) C53 C54 1.40(3) C53 H53 0.9500 C54 C55 1.46(3) C54 C80 1.54(3) C55 C56 1.42(3) C56 C57 1.35(3) C57 C58 1.43(3) C58 C59 1.50(3) C59 C81 1.540(16) C59 C61 1.57(3) C59 H59 1.0000 C60 C65 1.35(3) C60 C61 1.40(3) C60 H60 0.9500 C61 C62 1.34(3) C62 C63 1.43(3) C63 C64 1.40(3) C64 C65 1.42(3) C65 C66 1.56(3) C66 C68 1.53(3) C66 C87 1.552(16) C66 H66 1.0000 C67 C68 1.29(3) C67 C72 1.44(3) C67 H67 0.9500 C68 C69 1.46(3) C69 C70 1.42(3) C70 C71 1.31(3) C71 C72 1.42(3) C72 C73 1.50(3) C73 C75 1.48(3) C73 C93 1.535(16) C73 H73 1.0000 C74 C79 1.41(3) C74 C75 1.42(3) C74 H74 0.9500 C75 C76 1.42(3) C76 C77 1.31(3) C77 C78 1.35(3) C78 C79 1.41(3) C79 C80 1.57(3) C80 C99 1.549(17) C80 H80 1.0000 C81 C82 1.526(16) C81 H81A 0.9900 C81 H81B 0.9900 C82 C83 1.542(16) C82 H82A 0.9900 C82 H82B 0.9900 C83 C84 1.531(17) C83 H83A 0.9900 C83 H83B 0.9900 C84 C85 1.557(16) C84 H84A 0.9900 C84 H84B 0.9900 C85 C86 1.540(17) C85 H85A 0.9900 C85 H85B 0.9900 C86 H86A 0.9800 C86 H86B 0.9800 C86 H86C 0.9800 C87 C88 1.542(16) C87 H87A 0.9900 C87 H87B 0.9900 C88 C89 1.529(16) C88 H88A 0.9900 C88 H88B 0.9900 C89 C90 1.557(16) C89 H89A 0.9900 C89 H89B 0.9900 C90 C91 1.539(16) C90 H90A 0.9900 C90 H90B 0.9900 C91 C92 1.539(17) C91 H91A 0.9900 C91 H91B 0.9900 C92 H92A 0.9800 C92 H92B 0.9800 C92 H92C 0.9800 C93 C94 1.514(17) C93 H93A 0.9900 C93 H93B 0.9900 C94 C95 1.531(17) C94 H94A 0.9900 C94 H94B 0.9900 C95 C96 1.542(18) C95 H95A 0.9900 C95 H95B 0.9900 C96 C97 1.555(19) C96 H96A 0.9900 C96 H96B 0.9900 C97 C98 1.555(19) C97 H97A 0.9900 C97 H97B 0.9900 C98 H98A 0.9800 C98 H98B 0.9800 C98 H98C 0.9800 C99 C100 1.550(18) C99 H99A 0.9900 C99 H99B 0.9900 C100 C101 1.534(18) C100 H10A 0.9900 C100 H10B 0.9900 C101 C102 1.529(19) C101 H10C 0.9900 C101 H10D 0.9900 C102 C103 1.563(19) C102 H10E 0.9900 C102 H10F 0.9900 C103 C104 1.546(19) C103 H10G 0.9900 C103 H10H 0.9900 C104 H10I 0.9800 C104 H10J 0.9800 C104 H10K 0.9800 N1L C1L 1.328(17) N1L C5L 1.330(17) C1L C2L 1.38(2) C1L H1L 0.9500 C2L C3L 1.37(2) C2L H2L 0.9500 C3L C4L 1.40(2) C3L H3L 0.9500 C4L C5L 1.40(2) C4L H4L 0.9500 C5L H5L 0.9500 N4L C6L 1.310(18) N4L C10L 1.328(19) C6L C7L 1.39(2) C6L H6L 0.9500 C7L C8L 1.36(2) C7L H7L 0.9500 C8L C9L 1.39(2) C8L H8L 0.9500 C9L C10L 1.40(2) C9L H9L 0.9500 C10L H10L 0.9500 N5L C15L 1.314(17) N5L C11L 1.325(18) C11L C12L 1.39(2) C11L H11L 0.9500 C12L C13L 1.36(2) C12L H12L 0.9500 C13L C14L 1.40(2) C13L H13L 0.9500 C14L C15L 1.40(2) C14L H14L 0.9500 C15L H15L 0.9500 N6L C20L 1.320(18) N6L C16L 1.336(18) C16L C17L 1.38(2) C16L H16L 0.9500 C17L C18L 1.37(2) C17L H17L 0.9500 C18L C19L 1.40(2) C18L H18L 0.9500 C19L C20L 1.39(2) C19L H19L 0.9500 C20L H20L 0.9500 N7L C25L 1.32(2) N7L C21L 1.333(19) C21L C22L 1.38(2) C21L H21L 0.9500 C22L C23L 1.37(2) C22L H22L 0.9500 C23L C24L 1.40(2) C23L H23L 0.9500 C24L C25L 1.39(2) C24L H24L 0.9500 C25L H25L 0.9500 N8L C26L 1.337(18) N8L C30L 1.341(17) C26L C27L 1.38(2) C26L H26L 0.9500 C27L C28L 1.37(2) C27L H27L 0.9500 C28L C29L 1.41(2) C28L H28L 0.9500 C29L C30L 1.38(2) C29L H29L 0.9500 C30L H30L 0.9500 N1I C2I 1.22(4) N1I C6I 1.25(5) C2I C3I 1.32(5) C2I H2I 0.9500 C3I C4I 1.53(5) C3I H3I 0.9500 C4I C5I 1.46(5) C4I H4I 0.9500 C5I C6I 1.53(5) C5I H5I 0.9500 C6I H6I 0.9500 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 C6 C1 C2 C3 2(3) C6 C1 C2 C28 -174(2) Zn8 O3 C3 C4 -9(2) Zn8 O3 C3 C2 164.0(15) C1 C2 C3 C4 -4(3) C28 C2 C3 C4 173.3(19) C1 C2 C3 O3 -176.7(19) C28 C2 C3 O3 0(3) O3 C3 C4 C5 176.6(19) C2 C3 C4 C5 3(3) O3 C3 C4 O2 2(3) C2 C3 C4 O2 -170.9(18) Zn1 O2 C4 C5 -3(2) Zn8 O2 C4 C5 -168.2(16) Zn1 O2 C4 C3 171.0(16) Zn8 O2 C4 C3 6(2) C3 C4 C5 O1 179.2(19) O2 C4 C5 O1 -6(3) C3 C4 C5 C6 -2(3) O2 C4 C5 C6 172.7(18) Zn1 O1 C5 C4 13(2) Zn1 O1 C5 C6 -166.6(16) C2 C1 C6 C5 -1(3) C2 C1 C6 C7 177(2) C4 C5 C6 C1 0(3) O1 C5 C6 C1 179.3(18) C4 C5 C6 C7 -177(2) O1 C5 C6 C7 2(3) C1 C6 C7 C29 36(3) C5 C6 C7 C29 -147(2) C1 C6 C7 C9 -95(2) C5 C6 C7 C9 82(3) C13 C8 C9 C10 -3(3) C13 C8 C9 C7 -178.4(19) C6 C7 C9 C10 -81(3) C29 C7 C9 C10 150(2) C6 C7 C9 C8 95(2) C29 C7 C9 C8 -35(3) C8 C9 C10 C11 -3(4) C7 C9 C10 C11 173(2) C8 C9 C10 O4 179(2) C7 C9 C10 O4 -6(4) Zn2 O4 C10 C11 -12(3) Zn2 O4 C10 C9 167(2) C9 C10 C11 O5 -175(2) O4 C10 C11 O5 4(4) C9 C10 C11 C12 8(4) O4 C10 C11 C12 -173(2) Zn3 O5 C11 C10 171.8(19) Zn2 O5 C11 C10 7(3) Zn3 O5 C11 C12 -11(3) Zn2 O5 C11 C12 -176.3(17) Zn3 O6 C12 C13 -164(2) Zn3 O6 C12 C11 8(3) C10 C11 C12 O6 179(2) O5 C11 C12 O6 2(3) C10 C11 C12 C13 -8(4) O5 C11 C12 C13 175(2) O6 C12 C13 C8 174(2) C11 C12 C13 C8 2(4) O6 C12 C13 C14 3(4) C11 C12 C13 C14 -169(2) C9 C8 C13 C12 3(4) C9 C8 C13 C14 174.2(19) C12 C13 C14 C35 -148(2) C8 C13 C14 C35 40(3) C12 C13 C14 C16 85(3) C8 C13 C14 C16 -87(2) C20 C15 C16 C17 0(4) C20 C15 C16 C14 -177(2) C35 C14 C16 C15 -38(3) C13 C14 C16 C15 89(3) C35 C14 C16 C17 145(2) C13 C14 C16 C17 -87(2) Zn4 O7 C17 C16 163.5(19) Zn4 O7 C17 C18 -14(2) C15 C16 C17 O7 -180(2) C14 C16 C17 O7 -3(3) C15 C16 C17 C18 -3(3) C14 C16 C17 C18 173.8(19) O7 C17 C18 O8 3(3) C16 C17 C18 O8 -174.8(19) O7 C17 C18 C19 -175.4(18) C16 C17 C18 C19 7(3) Zn4 O8 C18 C17 10(2) Zn5 O8 C18 C17 175.6(16) Zn4 O8 C18 C19 -171.7(15) Zn5 O8 C18 C19 -6(2) Zn5 O9 C19 C20 -164.7(18) Zn5 O9 C19 C18 11(2) C17 C18 C19 C20 -9(3) O8 C18 C19 C20 173.1(18) C17 C18 C19 O9 175.1(18) O8 C18 C19 O9 -3(3) O9 C19 C20 C15 -178.6(19) C18 C19 C20 C15 6(3) O9 C19 C20 C21 -2(3) C18 C19 C20 C21 -178.0(19) C16 C15 C20 C19 -1(4) C16 C15 C20 C21 -178(2) C19 C20 C21 C23 88(2) C15 C20 C21 C23 -96(2) C19 C20 C21 C41 -146(2) C15 C20 C21 C41 30(3) C27 C22 C23 C24 -10(4) C27 C22 C23 C21 -178(2) C20 C21 C23 C22 89(3) C41 C21 C23 C22 -39(3) C20 C21 C23 C24 -78(3) C41 C21 C23 C24 153(2) C22 C23 C24 C25 3(4) C21 C23 C24 C25 172(2) C22 C23 C24 O10 -179(2) C21 C23 C24 O10 -10(3) Zn6 O10 C24 C23 168.0(19) Zn6 O10 C24 C25 -13(2) Zn6 O11 C25 C26 -173.3(18) Zn7 O11 C25 C26 -7(3) Zn6 O11 C25 C24 4(3) Zn7 O11 C25 C24 170.3(18) C23 C24 C25 O11 -175(2) O10 C24 C25 O11 7(3) C23 C24 C25 C26 3(4) O10 C24 C25 C26 -176(2) O11 C25 C26 C27 176(2) C24 C25 C26 C27 -1(4) O11 C25 C26 O12 -5(3) C24 C25 C26 O12 178.1(19) Zn7 O12 C26 C27 -166(2) Zn7 O12 C26 C25 14(2) C25 C26 C27 C22 -5(4) O12 C26 C27 C22 175(2) C25 C26 C27 C28 -171(2) O12 C26 C27 C28 9(4) C23 C22 C27 C26 11(4) C23 C22 C27 C28 178(2) C1 C2 C28 C27 91(3) C3 C2 C28 C27 -86(3) C1 C2 C28 C47 -37(3) C3 C2 C28 C47 146(2) C26 C27 C28 C2 82(3) C22 C27 C28 C2 -84(3) C26 C27 C28 C47 -152(2) C22 C27 C28 C47 42(3) C6 C7 C29 C30 176(2) C9 C7 C29 C30 -56(3) C7 C29 C30 C31 -173(2) C29 C30 C31 C32 -170(2) C30 C31 C32 C33 78(3) C31 C32 C33 C34 178(3) C16 C14 C35 C36 -156(2) C13 C14 C35 C36 78(3) C14 C35 C36 C37 173(3) C35 C36 C37 C38 -67(4) C36 C37 C38 C39 -164(3) C37 C38 C39 C40 -66(5) C20 C21 C41 C42 169(2) C23 C21 C41 C42 -64(3) C21 C41 C42 C43 173(2) C41 C42 C43 C44 78(3) C42 C43 C44 C45 168(3) C43 C44 C45 C46 169(3) C2 C28 C47 C48 -175(2) C27 C28 C47 C48 58(3) C28 C47 C48 C49 -178(2) C47 C48 C49 C50 175(3) C48 C49 C50 C51 172(2) C49 C50 C51 C52 67(3) C58 C53 C54 C55 -6(3) C58 C53 C54 C80 176(2) Zn2 O13 C55 C56 -11(2) Zn2 O13 C55 C54 164.2(16) C53 C54 C55 O13 -179.5(18) C80 C54 C55 O13 -2(3) C53 C54 C55 C56 -4(3) C80 C54 C55 C56 174(2) Zn2 O14 C56 C57 -175(2) Zn1 O14 C56 C57 -10(3) Zn2 O14 C56 C55 11(2) Zn1 O14 C56 C55 176.0(16) O13 C55 C56 C57 -174.0(19) C54 C55 C56 C57 10(3) O13 C55 C56 O14 1(3) C54 C55 C56 O14 -174.4(18) O14 C56 C57 O15 1(3) C55 C56 C57 O15 175.8(18) O14 C56 C57 C58 177(2) C55 C56 C57 C58 -8(4) Zn1 O15 C57 C56 8(2) Zn1 O15 C57 C58 -168.3(16) C54 C53 C58 C57 8(3) C54 C53 C58 C59 178(2) C56 C57 C58 C53 0(3) O15 C57 C58 C53 175.0(19) C56 C57 C58 C59 -171(2) O15 C57 C58 C59 5(3) C53 C58 C59 C81 42(3) C57 C58 C59 C81 -149.1(19) C53 C58 C59 C61 -85(3) C57 C58 C59 C61 84(2) C65 C60 C61 C62 -11(3) C65 C60 C61 C59 -176.9(19) C58 C59 C61 C62 -84(3) C81 C59 C61 C62 152(2) C58 C59 C61 C60 82(2) C81 C59 C61 C60 -42(3) C60 C61 C62 O16 -175.2(19) C59 C61 C62 O16 -9(3) C60 C61 C62 C63 4(4) C59 C61 C62 C63 170.1(19) Zn8 O16 C62 C61 168.0(19) Zn8 O16 C62 C63 -11(2) Zn7 O17 C63 C64 -11(2) Zn8 O17 C63 C64 -176.0(16) Zn7 O17 C63 C62 173.6(17) Zn8 O17 C63 C62 9(2) C61 C62 C63 O17 -178(2) O16 C62 C63 O17 1(3) C61 C62 C63 C64 7(3) O16 C62 C63 C64 -174.0(18) Zn7 O18 C64 C63 8(2) Zn7 O18 C64 C65 -162.4(16) O17 C63 C64 O18 3(3) C62 C63 C64 O18 177.8(18) O17 C63 C64 C65 173.0(18) C62 C63 C64 C65 -12(3) C61 C60 C65 C64 6(3) C61 C60 C65 C66 -178(2) O18 C64 C65 C60 174.9(19) C63 C64 C65 C60 6(3) O18 C64 C65 C66 -2(3) C63 C64 C65 C66 -171.0(19) C60 C65 C66 C68 -84(2) C64 C65 C66 C68 92(2) C60 C65 C66 C87 37(3) C64 C65 C66 C87 -147.0(18) C72 C67 C68 C69 -5(3) C72 C67 C68 C66 -179(2) C87 C66 C68 C67 -36(3) C65 C66 C68 C67 86(3) C87 C66 C68 C69 149.2(19) C65 C66 C68 C69 -88(2) Zn6 O19 C69 C70 -18(2) Zn6 O19 C69 C68 167.5(16) C67 C68 C69 O19 -180(2) C66 C68 C69 O19 -5(3) C67 C68 C69 C70 5(3) C66 C68 C69 C70 -179.7(19) O19 C69 C70 C71 -178(2) C68 C69 C70 C71 -2(4) O19 C69 C70 O20 13(3) C68 C69 C70 O20 -172.0(18) Zn5 O20 C70 C71 -3(3) Zn6 O20 C70 C71 -170.8(19) Zn5 O20 C70 C69 167.5(16) Zn6 O20 C70 C69 -1(2) C69 C70 C71 O21 -176(2) O20 C70 C71 O21 -7(3) C69 C70 C71 C72 -1(4) O20 C70 C71 C72 168(2) Zn5 O21 C71 C70 13(3) Zn5 O21 C71 C72 -162.2(18) C70 C71 C72 C67 2(3) O21 C71 C72 C67 176.8(19) C70 C71 C72 C73 -175(2) O21 C71 C72 C73 0(3) C68 C67 C72 C71 1(3) C68 C67 C72 C73 178(2) C71 C72 C73 C75 88(3) C67 C72 C73 C75 -88(3) C71 C72 C73 C93 -143(2) C67 C72 C73 C93 40(3) C79 C74 C75 C76 -5(4) C79 C74 C75 C73 -179(2) C72 C73 C75 C76 -87(3) C93 C73 C75 C76 145(2) C72 C73 C75 C74 87(3) C93 C73 C75 C74 -41(3) C74 C75 C76 C77 -3(4) C73 C75 C76 C77 171(3) C74 C75 C76 O22 -172(2) C73 C75 C76 O22 2(4) Zn4 O22 C76 C77 -7(3) Zn4 O22 C76 C75 163.8(19) C75 C76 C77 O23 -171(2) O22 C76 C77 O23 -1(4) C75 C76 C77 C78 9(4) O22 C76 C77 C78 179(2) Zn3 O23 C77 C76 173(2) Zn4 O23 C77 C76 8(3) Zn3 O23 C77 C78 -7(3) Zn4 O23 C77 C78 -172(2) C76 C77 C78 C79 -8(4) O23 C77 C78 C79 172(2) C76 C77 C78 O24 179(2) O23 C77 C78 O24 -1(4) Zn3 O24 C78 C77 8(3) Zn3 O24 C78 C79 -164.4(17) C77 C78 C79 C74 1(4) O24 C78 C79 C74 173(2) C77 C78 C79 C80 -175(2) O24 C78 C79 C80 -3(3) C75 C74 C79 C78 5(3) C75 C74 C79 C80 -179(2) C53 C54 C80 C99 -35(3) C55 C54 C80 C99 148(2) C53 C54 C80 C79 91(3) C55 C54 C80 C79 -86(3) C78 C79 C80 C54 86(3) C74 C79 C80 C54 -89(2) C78 C79 C80 C99 -147(2) C74 C79 C80 C99 37(3) C58 C59 C81 C82 170.4(19) C61 C59 C81 C82 -64(2) C59 C81 C82 C83 -162.1(19) C81 C82 C83 C84 -162.8(19) C82 C83 C84 C85 -175.4(19) C83 C84 C85 C86 -176.6(19) C68 C66 C87 C88 -177.5(19) C65 C66 C87 C88 61(3) C66 C87 C88 C89 163(2) C87 C88 C89 C90 172(2) C88 C89 C90 C91 -177(2) C89 C90 C91 C92 180(2) C75 C73 C93 C94 -60(3) C72 C73 C93 C94 173(2) C73 C93 C94 C95 -178(2) C93 C94 C95 C96 -172(3) C94 C95 C96 C97 178(3) C95 C96 C97 C98 -179(4) C54 C80 C99 C100 -65(3) C79 C80 C99 C100 172(2) C80 C99 C100 C101 -174(2) C99 C100 C101 C102 -71(4) C100 C101 C102 C103 -161(3) C101 C102 C103 C104 83(4) C5L N1L C1L C2L 0.2(19) Zn1 N1L C1L C2L 170.5(14) N1L C1L C2L C3L -3(2) C1L C2L C3L C4L 6(4) C2L C3L C4L C5L -6(5) C1L N1L C5L C4L -1(4) Zn1 N1L C5L C4L -172(2) C3L C4L C5L N1L 4(5) C10L N4L C6L C7L 2(2) Zn4 N4L C6L C7L 177.3(17) N4L C6L C7L C8L 5(2) C6L C7L C8L C9L -15(5) C7L C8L C9L C10L 16(6) C6L N4L C10L C9L -1(5) Zn4 N4L C10L C9L -175(3) C8L C9L C10L N4L -8(6) C15L N5L C11L C12L 0.5(19) Zn5 N5L C11L C12L -171.8(15) N5L C11L C12L C13L -1(2) C11L C12L C13L C14L 0(4) C12L C13L C14L C15L 0(4) C11L N5L C15L C14L 0(3) Zn5 N5L C15L C14L 172(2) C13L C14L C15L N5L 0(4) C20L N6L C16L C17L 0(2) Zn6 N6L C16L C17L 166.8(17) N6L C16L C17L C18L 4(2) C16L C17L C18L C19L -11(4) C17L C18L C19L C20L 13(5) C16L N6L C20L C19L 3(4) Zn6 N6L C20L C19L -164(3) C18L C19L C20L N6L -10(5) O12 Zn7 N7L C25L -90(3) O17 Zn7 N7L C25L 6(3) O11 Zn7 N7L C25L -176(3) O18 Zn7 N7L C25L 90(3) O12 Zn7 N7L C21L 78.8(18) O17 Zn7 N7L C21L 174.7(17) O11 Zn7 N7L C21L -6.9(19) O18 Zn7 N7L C21L -101.2(18) C25L N7L C21L C22L -1(3) Zn7 N7L C21L C22L -172(2) N7L C21L C22L C23L 2(3) C21L C22L C23L C24L -4(6) C22L C23L C24L C25L 4(8) C21L N7L C25L C24L 1(6) Zn7 N7L C25L C24L 170(4) C23L C24L C25L N7L -3(9) C30L N8L C26L C27L -1.1(17) Zn8 N8L C26L C27L 164.2(14) N8L C26L C27L C28L 0(2) C26L C27L C28L C29L -1(4) C27L C28L C29L C30L 3(4) C26L N8L C30L C29L 3(3) Zn8 N8L C30L C29L -162(2) C28L C29L C30L N8L -4(4) C6I N1I C2I C3I 23(11) N1I C2I C3I C4I -25(7) C2I C3I C4I C5I 16(6) C3I C4I C5I C6I -7(5) C2I N1I C6I C5I -12(11) C4I C5I C6I N1I 4(7)