#------------------------------------------------------------------------------ #$Date: 2020-07-01 04:45:55 +0300 (Wed, 01 Jul 2020) $ #$Revision: 253589 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240804.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_7240804 loop_ _publ_author_name 'Xue, Peng Chong' 'Han, Yanning' 'Zhang, Tong' 'Huo, Jianzhong' _publ_section_title ; Effect of electron-withdrawing moieties on mechanochromism of phenothiazine derivatives ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00770F _journal_year 2020 _chemical_formula_sum 'C32 H30 N4.5 O10.5 Zn1.5' _chemical_formula_weight 743.66 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-05-03 deposited with the CCDC. 2020-06-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.69(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 42.333(9) _cell_length_b 9.3912(19) _cell_length_c 18.577(4) _cell_measurement_reflns_used 8543 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 27.8904 _cell_measurement_theta_min 1.0505 _cell_volume 6763(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 113(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0714 _diffrn_reflns_av_unetI/netI 0.0652 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 55 _diffrn_reflns_limit_h_min -55 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 33105 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.872 _diffrn_reflns_theta_min 2.101 _exptl_absorpt_coefficient_mu 1.136 _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_meas ? _exptl_crystal_description Block _exptl_crystal_F_000 3060 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.795 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 484 _refine_ls_number_reflns 8048 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0554 _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^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1333 _refine_ls_wR_factor_ref 0.1438 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6458 _reflns_number_total 8048 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00770f2.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'none' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C32 H30 N4.50 O10.50 Zn1.50' _cod_database_code 7240804 _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 0.876 _shelx_estimated_absorpt_t_max 0.895 _shelx_res_file ; wyj190323.res created by SHELXL-2014/7 TITL wyj190323_a.res in C2/c CELL 0.71073 42.3326 9.3912 18.577 90 113.689 90 ZERR 8 0.0085 0.0019 0.0037 0 0.03 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Zn UNIT 256 240 36 84 12 OMIT 13 1 6 OMIT -4 4 3 OMIT 0 4 7 OMIT -2 4 2 OMIT 2 0 0 OMIT -29 3 5 OMIT -1 5 10 OMIT 10 0 0 L.S. 50 ACTA BOND $H FMAP 2 PLAN 2 LIST 4 SIZE 0.1 0.11 0.12 conf more -1 FREE C9 Zn2 TEMP -160 WGHT 0.076700 FVAR 0.19387 0.60890 ZN1 5 0.250000 0.750000 1.000000 10.50000 0.01776 0.02314 = 0.01644 0.00164 0.00819 0.00240 ZN2 5 0.334861 0.208955 0.582355 11.00000 0.02019 0.02613 = 0.01788 -0.00007 0.00891 -0.00027 O1 4 0.277941 0.606051 0.965368 11.00000 0.02361 0.02486 = 0.02662 -0.00250 0.01493 0.00171 O2 4 0.332055 0.677056 0.990778 11.00000 0.02076 0.03459 = 0.02363 -0.00842 0.01076 -0.00276 O3 4 0.330028 0.322206 0.664107 11.00000 0.02469 0.03728 = 0.02299 -0.00648 0.01222 -0.00225 O4 4 0.272056 0.304172 0.618141 11.00000 0.02583 0.03348 = 0.01934 -0.00480 0.00965 -0.00304 O5 4 0.291548 0.097932 0.521661 11.00000 0.02432 0.01881 = 0.03335 -0.00157 0.01571 -0.00156 O6 4 0.321127 -0.024424 0.628985 11.00000 0.03263 0.03314 = 0.04444 0.00284 -0.00058 -0.00455 O7 4 0.407381 0.269784 0.418441 11.00000 0.02288 0.09440 = 0.05440 -0.00085 0.01253 0.00253 O8 4 0.508781 0.084080 0.589661 11.00000 0.03776 0.07678 = 0.06096 0.01096 0.02072 0.01408 N1 3 0.382679 0.131164 0.613072 11.00000 0.02402 0.03999 = 0.02835 0.00638 0.01111 0.00537 N2 3 0.458356 0.175451 0.503616 11.00000 0.02625 0.07072 = 0.04499 -0.00491 0.01900 0.00679 C1 1 0.303993 0.613481 0.949816 11.00000 0.02401 0.02241 = 0.02038 0.00115 0.01154 0.00274 C2 1 0.303367 0.540712 0.877342 11.00000 0.02253 0.02789 = 0.02230 -0.00118 0.01103 0.00107 C3 1 0.331381 0.552572 0.856862 11.00000 0.02429 0.04430 = 0.02889 -0.01265 0.01217 -0.00690 AFIX 43 H3 2 0.351007 0.606325 0.888955 11.00000 -1.20000 AFIX 0 C4 1 0.330792 0.485757 0.789271 11.00000 0.02386 0.04682 = 0.02879 -0.01097 0.01663 -0.00683 AFIX 43 H4 2 0.350024 0.493569 0.775431 11.00000 -1.20000 AFIX 0 C5 1 0.301992 0.407748 0.742251 11.00000 0.02371 0.03051 = 0.01943 -0.00270 0.00933 -0.00165 C6 1 0.273776 0.396649 0.762789 11.00000 0.02557 0.04070 = 0.02674 -0.01316 0.01286 -0.01139 AFIX 43 H6 2 0.253955 0.344308 0.730350 11.00000 -1.20000 AFIX 0 C7 1 0.274672 0.461778 0.830287 11.00000 0.02406 0.04069 = 0.02617 -0.00872 0.01467 -0.00746 AFIX 43 H7 2 0.255608 0.452616 0.844628 11.00000 -1.20000 AFIX 0 C8 1 0.300801 0.338534 0.668642 11.00000 0.02692 0.02310 = 0.02125 -0.00235 0.01233 -0.00331 C9 1 0.296619 -0.015778 0.564750 11.00000 0.03038 0.02219 = 0.03558 -0.00157 0.01804 0.00283 C10 1 0.272486 -0.137002 0.531043 11.00000 0.02592 0.01872 = 0.03071 -0.00019 0.01346 0.00186 C11 1 0.249349 -0.134493 0.452422 11.00000 0.03150 0.01895 = 0.03222 -0.00002 0.01359 -0.00123 AFIX 43 H11 2 0.248950 -0.055433 0.420165 11.00000 -1.20000 AFIX 0 C12 1 0.226939 -0.247533 0.421427 11.00000 0.02896 0.02294 = 0.02759 -0.00104 0.00947 0.00140 AFIX 43 H12 2 0.211201 -0.246263 0.367824 11.00000 -1.20000 AFIX 0 C13 1 0.402257 0.091437 0.687803 11.00000 0.03110 0.07385 = 0.03218 0.01315 0.01122 0.00801 AFIX 43 H13 2 0.393593 0.104804 0.727227 11.00000 -1.20000 AFIX 0 C14 1 0.434258 0.032426 0.708034 11.00000 0.03584 0.10316 = 0.04561 0.02268 0.00958 0.01760 AFIX 43 H14 2 0.447723 0.006323 0.761001 11.00000 -1.20000 AFIX 0 C15 1 0.446945 0.010920 0.650012 11.00000 0.03310 0.08318 = 0.05899 0.01534 0.01770 0.02018 AFIX 43 H15 2 0.468675 -0.033735 0.662880 11.00000 -1.20000 AFIX 0 C16 1 0.427689 0.055008 0.573808 11.00000 0.02750 0.05763 = 0.04627 0.00060 0.01656 0.00819 C17 1 0.395315 0.114060 0.557990 11.00000 0.02622 0.04313 = 0.03417 -0.00141 0.01284 0.00327 AFIX 43 H17 2 0.381589 0.143515 0.505762 11.00000 -1.20000 AFIX 0 C18 1 0.440607 0.043686 0.509212 11.00000 0.03778 0.06666 = 0.05658 -0.00854 0.02552 0.01170 AFIX 23 H18A 2 0.456722 -0.037718 0.520014 11.00000 -1.20000 H18B 2 0.420917 0.025807 0.458473 11.00000 -1.20000 AFIX 0 C19 1 0.438309 0.285296 0.457177 11.00000 0.02938 0.08063 = 0.03874 -0.00065 0.01804 0.00534 C20 1 0.455666 0.422031 0.457057 11.00000 0.02363 0.08137 = 0.03673 -0.00048 0.01549 0.00841 C21 1 0.491693 0.433554 0.500309 11.00000 0.02413 0.07787 = 0.03319 0.00164 0.01529 0.00855 C22 1 0.510978 0.318956 0.545127 11.00000 0.02659 0.07238 = 0.03654 0.00341 0.01641 0.00703 C23 1 0.493631 0.183689 0.548957 11.00000 0.02854 0.07935 = 0.04074 0.00271 0.02085 0.01454 C24 1 0.437604 0.538955 0.415258 11.00000 0.01952 0.09190 = 0.03844 0.00575 0.00999 0.00758 AFIX 43 H24 2 0.413379 0.531120 0.386438 11.00000 -1.20000 AFIX 0 C25 1 0.546242 0.331923 0.586020 11.00000 0.02717 0.08490 = 0.03834 0.00754 0.01444 0.01668 AFIX 43 H25 2 0.559441 0.253406 0.614868 11.00000 -1.20000 AFIX 0 O9 4 0.429220 0.424520 0.591388 11.00000 0.07517 0.10457 = 0.07657 -0.00508 0.04821 -0.00261 N3 3 0.391317 0.555375 0.623880 11.00000 0.04973 0.10598 = 0.05716 -0.01572 0.01868 -0.00522 C26 1 0.403567 0.500372 0.574323 11.00000 0.05795 0.08933 = 0.05429 -0.01176 0.02346 -0.01361 AFIX 43 H26 2 0.391238 0.521884 0.520198 11.00000 -1.20000 AFIX 0 C27 1 0.359996 0.633940 0.599223 11.00000 0.07468 0.08101 = 0.10633 -0.00738 0.03073 0.00880 AFIX 137 H27A 2 0.351413 0.652465 0.542637 11.00000 -1.50000 H27B 2 0.364192 0.724585 0.627690 11.00000 -1.50000 H27C 2 0.342809 0.578885 0.610358 11.00000 -1.50000 AFIX 0 C28 1 0.407741 0.515922 0.706670 11.00000 0.05855 0.18466 = 0.05605 -0.02065 0.02885 -0.00257 AFIX 137 H28A 2 0.391838 0.457546 0.720584 11.00000 -1.50000 H28B 2 0.413643 0.602214 0.739060 11.00000 -1.50000 H28C 2 0.428778 0.461493 0.715999 11.00000 -1.50000 AFIX 0 O10 4 0.385373 0.149880 0.844164 11.00000 0.04017 0.13160 = 0.05134 -0.00269 0.01609 -0.03186 N4 3 0.338605 0.066014 0.859765 11.00000 0.03987 0.05334 = 0.04699 0.00150 0.01970 -0.00974 PART 1 C29 1 0.360111 0.071077 0.825962 21.00000 0.03617 0.07945 = 0.03003 -0.00470 0.00927 -0.01065 AFIX 43 H29 2 0.355962 0.008007 0.783130 21.00000 -1.20000 PART 2 AFIX 0 C29A 1 0.362158 0.160099 0.866879 -21.00000 0.05506 0.06866 = 0.04731 0.00290 0.01905 -0.01626 AFIX 43 H29A 2 0.361191 0.246379 0.892614 -21.00000 -1.20000 PART 1 AFIX 0 C30 1 0.307693 -0.012835 0.834242 21.00000 0.05767 0.07254 = 0.07265 -0.00457 0.03259 -0.02248 AFIX 137 H30A 2 0.287978 0.052311 0.813769 21.00000 -1.50000 H30B 2 0.306776 -0.066707 0.878543 21.00000 -1.50000 H30C 2 0.306832 -0.078927 0.792670 21.00000 -1.50000 PART 2 AFIX 0 C30A 1 0.310928 0.083369 0.881285 -21.00000 0.07351 0.07182 = 0.09844 -0.00705 0.05405 -0.01179 AFIX 137 H30D 2 0.314677 0.168193 0.914431 -21.00000 -1.50000 H30E 2 0.308997 -0.000573 0.910596 -21.00000 -1.50000 H30F 2 0.289616 0.094711 0.833986 -21.00000 -1.50000 PART 1 AFIX 0 C31 1 0.343756 0.164217 0.928068 21.00000 0.05809 0.05479 = 0.03889 0.00046 0.01912 0.00043 AFIX 137 H31A 2 0.366812 0.206746 0.946767 21.00000 -1.50000 H31B 2 0.341478 0.109836 0.970756 21.00000 -1.50000 H31C 2 0.326315 0.239725 0.910957 21.00000 -1.50000 PART 2 AFIX 0 C31A 1 0.337674 -0.064101 0.812454 -21.00000 0.06994 0.09116 = 0.06319 -0.01818 0.03005 -0.02058 AFIX 137 H31D 2 0.321601 -0.048875 0.757754 -21.00000 -1.50000 H31E 2 0.330014 -0.145807 0.834099 -21.00000 -1.50000 H31F 2 0.360798 -0.082831 0.814524 -21.00000 -1.50000 PART -1 AFIX 0 O11 4 0.498103 0.726277 0.811304 10.50000 0.06749 0.19317 = 0.08457 -0.06086 0.04574 -0.04951 PART 0 N5 3 0.500000 0.546490 0.750000 10.50000 0.04748 0.06590 = 0.08804 0.00000 0.03711 0.00000 PART -1 C32 1 0.500437 0.612130 0.813963 10.50000 0.03383 0.01874 = 0.06016 -0.01473 0.03271 -0.00554 AFIX 43 H32 2 0.502703 0.560562 0.859777 10.50000 -1.20000 PART 0 AFIX 0 C33 1 0.500000 0.391456 0.750000 10.50000 0.06342 0.06455 = 0.11197 0.00000 0.03303 0.00000 PART -1 AFIX 137 H33A 2 0.517138 0.356672 0.800255 10.50000 -1.50000 H33B 2 0.505776 0.356672 0.707034 10.50000 -1.50000 H33C 2 0.477086 0.356672 0.742711 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 REM wyj190323_a.res in C2/c REM R1 = 0.0554 for 6458 Fo > 4sig(Fo) and 0.0719 for all 8048 data REM 484 parameters refined using 0 restraints END WGHT 0.0767 0.0000 REM Highest difference peak 0.795, deepest hole -0.749, 1-sigma level 0.098 Q1 1 0.5000 0.2906 0.7500 10.50000 0.05 0.79 Q2 1 0.4950 0.6504 0.7864 11.00000 0.05 0.60 ; _shelx_res_checksum 19539 _shelx_hkl_file ; 0 0 -1 -1.34 0.96 0 0 1 -3.08 1.25 0 0 -1 -2.36 0.76 0 0 1 -0.41 0.81 0 0 3 2.04 4.39 0 0 -3 -2.12 7.04 0 0 -3 3.32 1.92 0 0 -3 -24.70 12.57 0 0 3 -4.83 7.94 0 0 4 726.72 30.44 0 0 -4 706.73 28.55 0 0 -4 724.89 26.74 0 0 -4 738.74 29.39 0 0 4 689.62 27.21 0 0 5 9.86 5.94 0 0 -5 3.67 5.03 0 0 -5 2.68 2.15 0 0 -5 17.05 6.84 0 0 5 31.86 15.74 0 0 6 338.64 31.22 0 0 -6 345.31 26.48 0 0 -6 358.37 19.26 0 0 -6 340.07 24.12 0 0 7 -2.01 4.66 0 0 -7 4.48 3.26 0 0 8 4.57 7.33 0 0 -8 0.67 1.83 0 0 -8 0.73 1.43 0 0 -8 0.99 3.64 0 0 9 6.05 11.35 0 0 -9 0.64 1.16 0 0 -9 1.66 2.42 0 0 -9 -0.29 11.61 0 0 10 346.94 27.64 0 0 -10 383.66 23.31 0 0 -10 352.84 24.36 0 0 -10 423.61 45.36 0 0 11 6.87 15.60 0 0 -11 0.35 1.48 0 0 -11 0.70 3.67 0 0 -11 0.73 3.87 0 0 12 1884.68 85.55 0 0 -12 2038.29 80.75 0 0 -12 1891.17 74.99 0 0 -12 1932.89 81.85 0 0 13 12.63 12.28 0 0 -13 0.06 1.69 0 0 -13 3.75 3.87 0 0 -13 -10.71 9.22 0 0 14 510.18 41.96 0 0 -14 534.21 24.50 0 0 -14 582.60 32.01 0 0 15 13.65 16.67 0 0 -15 2.44 3.32 0 0 -15 4.54 6.23 0 0 16 33.40 15.60 0 0 -16 29.33 14.11 0 0 17 8.82 11.49 0 0 -17 5.32 6.49 0 0 18 -13.09 14.29 0 0 -18 16.21 6.55 0 0 19 5.88 9.49 0 0 -19 8.50 6.37 0 0 20 -14.49 16.59 0 0 -20 11.26 10.16 0 0 21 9.60 16.12 0 0 -21 13.44 5.85 0 0 22 57.24 41.76 0 0 -22 86.19 23.42 0 2 0 316.24 17.58 0 -2 0 291.33 15.89 0 2 0 356.71 20.11 0 -2 0 392.79 21.68 0 -2 0 400.65 21.59 0 2 -1 1306.70 7.77 0 2 1 1285.72 48.27 0 -2 -1 1317.32 14.64 0 -2 1 1202.07 43.12 0 2 1 1250.05 47.37 0 -2 -1 1428.19 28.72 0 2 -1 1253.66 46.88 0 -2 1 1330.07 14.35 0 -2 1 1299.25 12.31 0 2 -1 1285.55 47.34 0 2 2 4280.20 79.38 0 -2 -2 4258.52 78.80 0 2 2 4626.09 84.06 0 -2 -2 4630.94 84.03 0 2 -2 4602.72 82.96 0 -2 2 4179.43 75.63 0 2 -2 4135.61 74.55 0 -2 2 4739.48 84.73 0 -2 4 162.37 5.76 0 2 4 138.91 51.36 0 2 -4 165.97 5.79 0 -2 -4 157.51 10.74 0 2 4 156.17 8.96 0 -2 -4 120.35 6.90 0 2 -4 142.38 7.54 0 -2 4 135.95 12.31 0 2 -4 139.67 7.74 0 -2 4 129.52 7.27 0 -2 5 586.35 23.66 0 2 5 579.60 28.28 0 2 -5 641.15 25.46 0 2 5 544.10 11.81 0 -2 -5 644.08 25.87 0 2 -5 611.73 24.21 0 -2 5 624.44 24.50 0 2 -5 610.65 24.73 0 -2 -5 598.49 26.30 0 -2 6 180.61 15.51 0 2 6 162.45 15.28 0 2 -6 149.48 8.55 0 2 6 158.99 6.90 0 -2 -6 174.33 12.72 0 2 -6 162.05 7.07 0 -2 6 179.97 12.54 0 2 -6 160.36 7.83 0 -2 -6 178.66 15.42 0 -2 7 455.67 36.66 0 2 7 357.06 27.61 0 2 -7 389.83 25.75 0 2 7 422.50 27.06 0 -2 -7 376.06 24.68 0 2 -7 368.21 24.97 0 -2 7 381.21 24.06 0 2 -7 329.24 22.32 0 -2 -7 401.84 27.64 0 -2 8 73.04 22.29 0 2 8 90.81 35.18 0 2 8 63.23 4.92 0 2 -8 76.50 8.79 0 -2 8 76.94 12.95 0 2 -8 71.20 7.36 0 -2 -8 80.78 26.16 0 -2 9 23.54 10.53 0 2 9 10.10 16.64 0 2 9 13.50 6.58 0 2 -9 10.10 6.58 0 -2 9 14.29 6.61 0 2 -9 12.92 6.90 0 -2 -9 10.18 7.19 0 -2 10 683.28 39.86 0 2 10 675.45 44.90 0 2 10 724.16 39.86 0 2 -10 665.97 35.91 0 2 -10 588.68 33.93 0 -2 -10 600.23 43.94 0 -2 11 52.70 16.44 0 2 11 64.13 37.74 0 2 -11 43.15 15.16 0 2 -11 45.16 18.54 0 -2 -11 28.92 16.35 0 2 12 1601.00 90.70 0 -2 12 1452.16 79.50 0 2 -12 1416.29 60.90 0 2 -12 1526.25 64.98 0 -2 -12 1451.41 66.37 0 2 13 35.73 19.61 0 -2 13 22.99 15.25 0 2 -13 20.54 10.50 0 2 -13 12.42 6.40 0 -2 -13 10.80 11.20 0 -2 14 173.07 63.61 0 2 14 184.19 70.07 0 2 -14 195.22 7.42 0 2 -14 180.29 14.05 0 -2 -14 197.28 54.12 0 -2 15 59.07 27.18 0 2 15 67.16 22.55 0 2 -15 68.09 12.92 0 2 -15 59.36 14.87 0 -2 -15 80.11 27.79 0 -2 16 8.96 6.61 0 2 16 -17.20 18.56 0 2 -16 -2.97 9.60 0 -2 -16 12.48 10.42 0 -2 17 63.90 40.18 0 2 17 21.94 9.05 0 2 -17 54.09 18.54 0 -2 -17 46.47 15.95 0 -2 18 7.16 9.78 0 2 18 13.01 16.29 0 2 -18 8.58 7.01 0 -2 -18 9.17 5.82 0 -2 19 16.21 11.35 0 2 19 -6.69 17.72 0 2 -19 11.52 7.68 0 -2 -19 10.21 14.84 0 2 20 3.35 10.91 0 -2 20 8.26 14.17 0 2 -20 0.00 9.43 0 -2 -20 3.23 8.18 0 -2 21 13.85 18.80 0 2 21 15.28 18.39 0 2 -21 19.93 14.58 0 -2 -21 1.57 9.84 0 -2 22 54.44 36.52 0 2 22 61.43 38.64 0 2 -22 89.07 30.87 0 -2 -22 65.06 24.62 0 4 0 165.97 7.54 0 -4 0 151.78 8.21 0 4 0 177.67 16.82 0 4 -1 27.29 8.21 0 4 1 31.92 8.38 0 -4 -1 26.94 8.55 0 -4 1 26.28 3.38 0 4 1 40.82 12.66 0 4 -1 21.21 20.57 0 4 -2 28.11 1.40 0 4 -2 29.68 2.74 0 4 2 31.86 14.26 0 -4 -2 42.86 14.23 0 4 2 29.59 10.97 0 4 -2 38.96 15.80 0 4 -2 32.30 8.35 0 4 3 180.52 15.71 0 4 3 164.32 10.88 0 4 -3 145.37 10.68 0 4 -3 161.38 7.16 0 4 4 208.95 18.45 0 4 4 204.24 15.45 0 4 -4 229.32 16.94 0 4 -4 233.66 16.59 0 4 5 800.75 43.97 0 4 5 705.13 36.81 0 4 -5 849.86 43.65 0 4 -5 798.86 40.71 0 -4 6 45.28 2.94 0 4 6 43.56 17.49 0 4 -6 50.72 2.01 0 4 6 55.32 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1218.13 66.20 -9 5 -6 1258.14 62.21 9 -5 7 1.54 0.81 9 5 7 15.54 9.63 9 -5 7 3.78 3.14 9 5 7 3.29 5.09 -9 5 -7 0.81 3.40 -9 5 -7 7.25 6.49 -9 -5 -7 11.99 11.67 9 -5 8 217.83 13.39 9 5 8 277.89 31.13 9 5 8 237.38 41.20 -9 5 -8 212.79 9.84 -9 5 -8 262.06 29.42 -9 -5 -8 280.16 29.53 9 -5 9 33.49 12.69 9 5 9 25.26 17.52 9 5 9 21.13 12.66 -9 5 -9 36.72 8.53 -9 5 -9 27.67 11.76 -9 -5 -9 24.36 8.93 9 -5 10 312.60 13.91 9 5 10 330.67 28.11 9 5 10 365.01 20.08 -9 5 -10 369.54 12.08 -9 5 -10 337.59 19.35 -9 -5 -10 399.43 25.26 9 -5 11 17.43 7.25 9 5 11 21.71 13.47 9 5 11 26.54 8.35 -9 5 -11 16.91 6.63 -9 5 -11 20.43 7.80 -9 -5 -11 46.44 18.80 9 -5 12 105.74 10.27 9 5 12 84.79 27.76 9 5 12 81.01 23.83 -9 5 -12 119.85 35.67 -9 -5 -12 145.52 37.97 9 5 13 42.13 36.17 9 5 13 15.92 7.25 -9 5 -13 39.02 11.23 -9 -5 -13 25.46 15.22 9 5 14 30.35 24.18 -9 5 -14 45.01 13.44 -9 -5 -14 19.67 13.82 9 5 15 54.24 34.66 -9 5 -15 86.77 31.08 -9 -5 -15 85.40 36.66 9 5 16 -8.82 20.57 -9 5 -16 4.57 8.67 -9 -5 -16 14.20 15.68 9 5 17 113.77 37.83 -9 5 -17 244.25 28.43 -9 -5 -17 66.17 26.45 9 5 18 69.28 50.34 -9 5 -18 76.73 34.02 -9 -5 -18 30.55 25.58 -9 7 19 19.96 31.72 9 7 -19 32.27 18.16 9 -7 -19 16.94 26.01 -9 7 18 60.38 29.68 9 7 -18 71.35 28.84 9 -7 -18 95.94 39.05 -9 7 17 68.41 33.46 -9 7 17 35.85 10.13 9 7 -17 69.57 22.99 9 7 -17 74.52 27.99 9 -7 -17 63.23 37.01 -9 7 16 19.55 18.24 -9 7 16 18.01 6.90 9 7 -16 28.63 11.67 9 7 -16 8.23 7.19 9 -7 -16 17.75 15.22 -9 7 15 86.94 51.85 -9 7 15 105.74 32.71 9 7 -15 121.57 39.28 9 7 -15 120.87 47.26 9 -7 -15 104.78 45.36 -9 7 14 35.82 25.37 -9 7 14 17.55 10.39 9 7 -14 12.02 6.49 9 7 -14 41.38 18.71 9 -7 -14 17.49 8.03 -9 7 13 71.44 30.79 -9 7 13 68.93 49.52 9 7 -13 102.31 44.49 9 7 -13 81.56 27.44 9 -7 -13 115.90 36.81 -9 7 12 69.49 26.65 -9 7 12 77.23 20.25 9 7 -12 100.45 40.07 9 7 -12 129.81 20.34 9 -7 -12 115.11 35.09 -9 7 11 9.54 9.05 -9 7 11 11.09 9.14 9 7 -11 18.36 8.67 9 7 -11 12.86 13.33 -9 7 10 128.64 48.91 -9 7 10 160.45 29.13 9 7 -10 130.74 41.99 9 7 -10 109.67 38.82 -9 7 9 16.56 12.37 -9 7 9 8.44 5.99 9 7 -9 9.49 8.67 9 7 -9 6.63 8.03 -9 7 8 24.09 19.67 -9 7 8 31.80 10.53 9 7 -8 22.55 12.16 9 7 -8 47.90 9.49 -9 7 7 32.18 16.00 -9 7 7 59.59 16.32 9 7 -7 56.16 23.83 9 7 -7 70.62 19.79 -9 7 6 299.68 16.53 9 7 -6 322.41 6.02 9 7 -6 324.15 6.26 -9 7 6 271.08 16.73 9 7 -6 331.69 20.89 9 7 -6 320.57 13.85 9 7 -5 282.37 16.29 -9 7 5 246.78 17.26 9 7 -5 247.13 13.21 -9 7 5 254.29 14.90 9 7 -5 269.85 18.36 9 7 -4 12.13 4.63 -9 7 4 24.24 15.28 9 7 -4 13.76 4.19 -9 7 4 14.29 10.30 9 7 -4 9.57 5.70 9 7 -3 2.50 2.15 -9 7 3 1.54 2.71 9 7 -3 5.79 5.21 -9 7 3 -1.66 8.53 9 7 -3 3.84 5.99 -9 7 2 126.95 14.35 9 7 -2 93.17 9.25 -9 7 2 102.66 33.72 9 7 -2 91.25 41.81 -9 7 1 91.78 16.53 9 7 -1 97.89 18.54 -9 7 1 93.03 14.52 9 7 -1 62.88 25.17 -9 7 0 722.76 44.14 9 7 0 654.36 52.99 9 -7 0 660.35 40.42 -9 7 0 760.18 50.22 9 7 0 618.16 42.02 -9 7 -1 1.83 0.79 9 7 1 0.23 7.39 9 -7 1 1.28 1.89 -9 7 -1 0.55 5.70 9 7 1 9.57 7.51 9 7 2 97.19 35.47 9 -7 2 106.27 3.64 9 -7 2 92.85 2.36 -9 7 -2 112.03 38.70 9 7 2 110.05 30.49 9 7 3 24.44 12.74 -9 7 -3 16.70 4.04 9 7 3 17.92 6.90 9 7 4 172.81 70.50 -9 7 -4 264.62 17.37 9 7 4 242.07 59.56 -9 7 -4 247.10 36.58 9 7 5 -5.15 15.48 -9 7 -5 16.50 5.73 9 7 5 24.85 13.15 -9 7 -5 14.08 11.17 9 7 6 350.17 42.51 -9 7 -6 391.80 43.47 9 7 6 373.18 25.78 -9 7 -6 446.19 25.34 9 7 7 316.12 24.62 -9 7 -7 376.99 23.74 9 7 7 364.02 33.75 -9 7 -7 359.85 25.90 9 7 8 9.92 13.65 9 7 8 -2.79 8.93 -9 7 -8 3.43 3.03 -9 7 -8 6.63 5.03 9 7 9 120.41 53.54 -9 7 -9 183.58 38.29 9 7 9 168.10 41.46 -9 7 -9 184.89 51.82 -9 -7 -9 264.91 72.40 9 7 10 47.43 36.69 9 7 10 47.26 14.78 -9 7 -10 46.67 17.11 -9 7 -10 41.20 14.32 -9 -7 -10 50.49 24.30 9 7 11 165.65 56.01 9 7 11 203.69 15.74 -9 7 -11 183.03 12.28 -9 7 -11 188.76 19.47 -9 -7 -11 158.18 59.74 9 7 12 167.23 52.73 9 7 12 207.79 18.74 -9 7 -12 233.19 16.56 -9 -7 -12 172.26 94.22 9 7 13 35.62 23.77 9 7 13 31.22 11.73 -9 7 -13 25.02 13.36 -9 -7 -13 18.48 21.47 9 7 14 21.88 20.22 -9 7 -14 38.85 42.66 -9 -7 -14 62.68 16.12 9 7 15 23.66 14.32 -9 7 -15 2.04 10.71 -9 -7 -15 -2.27 14.84 9 7 16 27.21 24.70 -9 7 -16 9.22 9.98 -9 -7 -16 14.46 10.97 -9 9 16 11.29 14.26 -9 9 16 9.81 6.75 9 9 -16 10.53 10.68 9 9 -16 12.22 6.43 9 -9 -16 -2.24 19.38 -9 9 15 57.41 37.39 -9 9 15 67.65 37.07 9 9 -15 82.75 52.93 9 9 -15 90.84 29.88 9 -9 -15 116.60 64.07 -9 9 14 23.54 17.66 -9 9 14 10.48 7.51 9 9 -14 20.16 12.54 9 9 -14 20.54 10.77 9 -9 -14 7.74 11.87 -9 9 13 67.59 40.74 -9 9 13 65.15 24.59 9 9 -13 78.33 36.55 9 9 -13 88.25 27.12 9 -9 -13 66.72 31.11 -9 9 12 67.74 30.32 -9 9 12 91.66 41.46 9 9 -12 79.55 32.79 9 9 -12 106.73 28.14 -9 9 11 5.27 5.85 -9 9 11 6.37 6.29 9 9 -11 -6.26 9.52 9 9 -11 7.62 6.90 -9 9 10 -4.63 11.76 -9 9 10 11.81 7.22 9 9 -10 9.31 9.81 9 9 -10 -3.99 9.37 -9 9 9 23.86 12.16 -9 9 9 5.38 7.62 9 9 -9 7.68 8.96 9 9 -9 -1.89 7.04 -9 9 8 42.54 22.14 -9 9 8 70.85 23.16 9 9 -8 55.26 23.05 9 9 -8 97.07 22.96 -9 9 7 13.09 7.45 -9 9 7 11.14 6.49 9 9 -7 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10.65 -9 9 -10 0.58 5.27 -9 9 -10 5.24 6.95 -9 -9 -10 12.77 11.06 9 9 11 104.20 45.28 9 9 11 144.50 62.33 -9 9 -11 126.37 51.82 -9 -9 -11 89.68 55.14 9 9 12 56.65 27.82 9 9 12 59.56 36.05 -9 9 -12 63.55 18.80 -9 -9 -12 66.87 20.81 9 9 13 11.87 14.37 9 9 13 8.76 7.30 -9 9 -13 14.49 12.74 -9 -9 -13 9.08 9.34 -9 11 11 -1.80 13.24 -9 11 11 -2.74 9.86 9 11 -11 5.59 10.04 -9 11 10 18.33 9.89 9 11 -10 16.79 15.77 -9 11 9 16.70 11.70 9 11 -9 8.93 6.52 -9 11 8 16.24 8.03 9 11 -8 16.91 12.48 -9 11 7 44.96 16.99 9 11 -7 22.17 19.93 -9 11 6 13.91 10.04 9 11 -6 10.33 12.31 -9 11 5 148.08 59.36 9 11 -5 140.19 98.18 -9 11 4 -12.37 11.52 9 11 -4 16.29 17.84 -9 11 3 239.27 18.80 9 11 -3 242.07 23.31 -9 11 2 9.31 6.31 9 11 -2 14.72 10.18 -9 11 1 24.30 18.19 9 11 -1 43.01 25.05 -9 11 0 23.89 15.04 9 11 0 16.64 9.75 -9 11 -1 -11.46 10.13 9 11 1 1.66 10.97 -9 11 -2 18.30 5.21 9 11 2 13.36 15.28 -9 11 -3 -0.15 9.95 9 11 3 15.42 12.19 -9 11 -4 -1.54 10.27 9 11 4 6.93 9.86 -9 11 -5 12.08 9.19 9 11 5 11.49 6.93 -9 11 -6 6.11 7.30 9 11 6 1.89 10.56 9 11 7 12.89 25.49 -9 11 -7 26.04 12.72 9 11 7 37.22 16.73 -10 0 23 -0.70 8.90 10 0 -23 -10.80 11.99 -10 0 22 655.02 50.49 10 0 -22 774.65 126.90 -10 0 21 -6.49 14.72 10 0 -21 66.05 30.17 -10 0 20 364.77 30.41 10 0 -20 340.45 74.72 -10 0 19 9.37 6.72 10 0 -19 0.23 3.14 10 0 -19 12.02 5.73 -10 0 18 -1.98 10.04 10 0 -18 5.62 6.23 10 0 -18 -1.43 11.61 -10 0 17 10.71 14.78 10 0 -17 -0.87 7.01 10 0 -17 -2.76 5.62 -10 0 16 156.23 60.93 10 0 -16 169.76 18.56 10 0 -16 168.42 45.16 -10 0 15 8.47 8.82 10 0 -15 8.50 5.30 10 0 -15 6.29 5.99 -10 0 14 9.31 15.04 10 0 -14 8.76 6.40 10 0 -14 21.10 8.35 -10 0 13 1.34 10.36 10 0 -13 4.68 6.61 10 0 -13 0.93 4.34 -10 0 12 1563.35 73.68 10 0 -12 1474.16 74.17 10 0 -12 1534.63 70.04 -10 0 11 -3.23 18.16 10 0 -11 0.52 5.18 10 0 -11 -10.39 10.07 -10 0 10 5754.91 272.94 10 0 -10 5794.34 44.64 -10 0 9 4.16 8.58 10 0 -9 -16.50 8.82 -10 0 8 1110.70 22.29 10 0 -8 1037.95 51.39 -10 0 7 -0.64 6.81 10 0 -7 0.90 4.83 -10 0 6 13.85 5.30 10 0 -6 14.46 8.21 -10 0 6 10.21 4.68 -10 0 5 7.71 4.36 10 0 -5 0.00 5.15 10 0 -5 -0.32 9.25 -10 0 5 7.65 4.92 -10 0 4 164.55 7.65 10 0 -4 152.88 9.17 10 0 -4 156.90 18.24 -10 0 4 160.65 5.73 -10 0 3 3.84 3.23 10 0 -3 -0.20 2.33 10 0 -3 6.95 5.00 -10 0 3 3.23 3.14 -10 0 2 822.75 32.50 10 0 -2 859.47 32.94 10 0 -2 819.17 29.62 -10 0 1 -0.55 2.97 10 0 -1 0.87 1.54 -10 0 0 47.17 15.07 10 0 0 28.84 10.88 10 0 0 27.50 12.72 -10 0 0 35.00 4.63 10 0 0 31.43 4.16 10 0 1 3.26 2.79 10 0 1 7.54 3.84 10 0 1 17.37 11.41 -10 0 -1 4.22 1.98 10 0 1 11.17 6.26 10 0 2 4184.99 76.27 10 0 2 4213.39 77.92 10 0 2 3769.15 66.81 -10 0 -2 4055.21 72.02 10 0 2 4050.73 74.37 10 0 3 0.76 4.22 10 0 3 1.43 1.43 -10 0 -3 3.61 1.57 10 0 3 2.33 3.58 10 0 4 88.11 25.90 10 0 4 63.87 4.19 -10 0 -4 80.86 6.63 10 0 4 73.94 17.75 10 0 5 -5.85 8.55 -10 0 -5 -2.01 4.10 10 0 6 322.00 24.24 -10 0 -6 347.69 23.22 10 0 7 -7.45 11.84 -10 0 -7 8.41 4.36 10 0 8 5.38 11.55 -10 0 -8 2.53 2.94 10 0 9 -4.60 14.11 -10 0 -9 7.01 5.35 -10 0 -10 60.87 17.84 10 0 11 10.71 10.30 -10 0 -11 -6.78 7.39 10 0 12 289.18 23.10 -10 0 -12 307.36 16.35 10 0 13 -4.71 20.25 -10 0 -13 -2.76 10.16 10 0 14 1559.07 103.33 -10 0 -14 1627.39 99.14 10 0 15 19.38 16.47 -10 0 -15 5.56 7.54 10 0 16 11.23 12.13 -10 0 -16 7.94 8.85 10 0 17 15.13 18.94 -10 0 -17 -0.81 9.95 10 0 18 26.57 16.21 10 0 19 5.47 9.86 -10 0 -19 -8.47 8.61 10 0 20 14.26 8.87 -10 0 -20 26.97 6.93 -10 -2 23 -3.26 11.55 -10 2 23 -3.20 16.50 10 2 -23 6.26 9.34 10 -2 -23 25.14 13.82 -10 -2 22 116.60 63.38 -10 2 22 132.60 83.98 10 2 -22 94.68 37.33 10 -2 -22 153.93 65.53 -10 -2 21 10.68 11.64 -10 2 21 26.94 19.52 10 2 -21 53.07 26.42 10 -2 -21 30.03 16.12 -10 -2 20 65.18 33.67 -10 2 20 57.73 26.45 10 -2 -20 44.58 14.61 10 2 -20 81.45 19.93 10 -2 -20 80.54 21.07 -10 -2 19 105.36 38.85 -10 2 19 82.20 34.66 10 2 -19 94.80 33.87 10 2 -19 99.08 29.16 10 -2 -19 94.25 35.38 -10 -2 18 46.35 20.43 -10 2 18 69.05 29.51 10 2 -18 46.21 18.74 10 2 -18 27.29 9.60 10 -2 -18 29.10 18.33 -10 -2 17 93.43 45.89 -10 2 17 135.83 61.43 10 2 -17 113.02 9.81 10 2 -17 107.81 24.03 10 -2 -17 129.78 38.90 -10 -2 16 24.12 12.92 -10 2 16 10.56 15.13 10 2 -16 9.43 8.85 10 2 -16 18.62 11.64 10 -2 -16 15.89 10.13 -10 -2 15 27.03 14.90 -10 2 15 43.21 17.20 10 2 -15 42.34 20.05 10 2 -15 46.99 12.37 10 -2 -15 58.23 22.41 -10 -2 14 30.26 10.77 -10 2 14 32.71 17.20 10 2 -14 26.42 10.62 10 2 -14 24.56 9.05 10 -2 -14 21.56 17.43 -10 -2 13 5.76 10.56 -10 2 13 13.82 12.77 10 2 -13 3.87 5.27 10 2 -13 4.28 3.55 10 -2 -13 13.24 11.06 -10 -2 12 1216.03 61.48 -10 2 12 1104.36 57.76 10 2 -12 1234.45 56.25 10 2 -12 1186.47 54.06 10 -2 -12 1259.97 59.01 -10 -2 11 24.68 11.38 -10 2 11 24.09 17.31 10 2 -11 17.31 18.04 10 2 -11 24.65 9.31 10 -2 -11 32.65 12.08 -10 -2 10 2044.13 99.66 -10 2 10 1682.33 97.13 10 2 -10 1995.69 96.43 10 2 -10 1918.08 92.24 10 -2 -10 1957.77 95.35 -10 -2 9 15.10 5.50 -10 2 9 24.41 20.69 10 2 -9 25.40 12.95 10 2 -9 27.96 11.44 10 -2 -9 37.54 8.76 -10 -2 8 877.42 49.79 -10 2 8 830.49 45.07 -10 2 8 845.65 44.23 10 2 -8 820.59 44.84 10 2 -8 907.77 45.71 10 -2 -8 849.28 43.09 -10 -2 7 773.74 41.73 -10 2 7 689.68 37.89 10 2 -7 796.70 51.07 -10 2 7 803.51 40.82 10 2 -7 793.82 40.39 10 2 -7 793.33 39.86 10 -2 -7 796.12 40.30 -10 -2 6 39.92 5.24 -10 2 6 41.23 11.20 10 2 -6 49.29 4.98 -10 2 6 47.02 12.45 10 2 -6 59.27 27.96 10 2 -6 65.47 17.40 -10 -2 5 31.02 9.57 10 2 -5 26.77 9.63 -10 2 5 22.26 13.21 -10 2 5 30.44 13.21 10 2 -5 20.89 11.90 10 2 -5 20.34 15.31 -10 -2 5 1.25 1.45 -10 -2 4 230.22 13.44 10 2 -4 192.89 11.78 -10 2 4 232.23 15.51 10 -2 -4 214.92 14.58 -10 2 4 210.52 13.24 10 2 -4 246.84 17.63 10 2 -4 203.16 11.93 -10 -2 4 215.12 14.00 -10 -2 3 -2.53 3.08 10 2 -3 3.67 3.40 -10 2 3 -2.59 7.91 10 -2 -3 5.41 6.11 -10 2 3 4.42 5.06 10 2 -3 -6.02 8.47 10 2 -3 0.93 1.51 -10 -2 3 1.43 3.87 -10 -2 2 1541.50 30.47 10 2 -2 1385.27 27.44 -10 2 2 1690.07 34.86 10 -2 -2 1513.68 31.95 -10 2 2 1572.34 32.59 10 -2 -2 1692.72 37.30 10 2 -2 1569.92 34.02 -10 -2 2 1489.44 31.02 10 2 -2 1453.79 27.58 -10 -2 2 1539.52 30.23 10 2 -1 71.23 4.63 -10 2 1 83.45 7.22 10 -2 -1 66.37 4.83 10 2 -1 75.83 11.78 -10 2 1 82.90 7.10 10 -2 -1 75.36 5.67 10 2 -1 76.85 8.35 -10 -2 1 75.39 6.02 -10 -2 1 75.45 7.83 10 -2 -1 84.03 4.77 10 2 0 2914.19 54.03 -10 2 0 2872.67 52.84 10 -2 0 2704.05 50.25 10 2 0 2901.45 55.64 -10 2 0 2847.24 53.51 10 -2 0 2677.31 50.86 10 2 0 2819.25 57.09 -10 -2 0 2812.55 53.57 -10 2 0 2916.81 53.77 10 -2 0 2981.03 54.41 -10 2 -1 35.56 4.25 10 -2 1 33.55 8.82 10 2 1 42.40 8.29 -10 2 -1 37.83 12.51 10 -2 1 30.58 8.99 10 2 1 44.99 18.86 -10 -2 -1 43.82 12.25 -10 2 -1 26.54 13.65 10 -2 1 25.98 9.69 10 2 2 1794.56 39.49 10 -2 2 1744.08 34.51 -10 2 -2 1585.55 31.43 10 -2 2 1697.11 35.27 10 2 2 1736.68 35.59 -10 -2 -2 1724.38 34.77 -10 2 -2 1702.52 33.99 10 -2 2 1680.18 32.65 10 -2 3 121.11 4.48 10 2 3 139.00 10.48 10 -2 3 166.79 7.54 -10 2 -3 122.68 4.60 10 -2 3 124.71 4.71 10 2 3 125.91 5.88 -10 -2 -3 134.58 6.95 -10 2 -3 147.26 7.01 -10 -2 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2 32.21 11.32 10 -4 -2 22.96 5.94 10 4 -2 30.81 7.16 -10 4 2 32.97 9.60 10 4 -2 26.28 8.29 -10 4 1 242.21 16.18 10 -4 -1 224.52 15.77 10 4 -1 241.57 17.08 -10 4 1 238.23 18.10 10 4 -1 238.28 18.22 -10 4 0 996.49 48.13 10 -4 0 952.76 46.82 10 4 0 917.81 49.67 -10 4 0 1031.41 51.94 10 4 0 1026.75 52.55 -10 4 -1 7.57 2.79 10 -4 1 5.50 4.31 10 4 1 17.40 10.45 -10 4 -1 7.57 4.36 10 4 1 -1.02 7.36 -10 4 -1 9.92 5.65 -10 4 -2 382.75 24.15 10 -4 2 334.10 21.94 10 4 2 283.39 20.81 -10 4 -2 329.88 22.09 10 4 2 340.91 23.16 -10 4 -2 341.38 22.93 10 -4 3 1363.42 65.18 10 4 3 1749.17 87.29 10 -4 3 1924.40 91.25 -10 4 -3 1605.66 77.49 10 4 3 1803.87 88.87 -10 4 -3 1753.62 84.91 10 -4 4 647.90 38.44 10 4 4 600.29 42.28 10 -4 4 644.99 41.46 -10 4 -4 621.15 37.59 10 4 4 624.01 38.55 -10 4 -4 625.55 37.83 10 -4 5 1667.02 70.94 10 4 5 2197.89 100.27 10 -4 5 2020.91 89.39 -10 4 -5 1890.79 82.78 10 4 5 1761.27 77.28 -10 4 -5 1923.14 84.76 10 -4 6 84.06 4.04 10 4 6 99.11 32.79 10 -4 6 82.09 6.34 -10 4 -6 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249.92 23.10 10 -6 -13 262.26 20.25 -10 -6 12 0.15 2.27 -10 6 12 -2.65 15.28 -10 6 12 -6.02 9.86 10 6 -12 -4.16 10.50 10 6 -12 11.17 9.19 10 -6 -12 -4.98 15.60 -10 -6 11 123.32 5.56 -10 6 11 105.07 48.77 -10 6 11 135.74 40.65 10 6 -11 124.07 12.48 10 6 -11 155.79 25.29 -10 -6 10 0.90 1.75 -10 6 10 17.11 11.81 -10 6 10 15.95 10.82 10 6 -10 6.40 3.38 10 6 -10 8.26 4.66 -10 6 9 19.70 11.09 10 6 -9 4.36 3.29 -10 6 9 5.38 3.20 10 6 -9 -1.16 8.47 10 6 -9 5.32 3.70 -10 6 8 100.13 38.00 10 6 -8 92.47 13.82 10 6 -8 92.59 6.93 -10 6 8 123.78 20.37 10 6 -8 96.78 13.39 10 6 -8 112.78 28.75 10 6 -7 369.28 21.71 -10 6 7 402.95 29.01 10 6 -7 405.86 23.66 -10 6 7 395.97 46.96 10 6 -7 391.60 27.79 10 6 -7 461.29 29.30 10 6 -6 2.39 2.07 -10 6 6 13.71 11.32 10 6 -6 13.71 4.25 -10 6 6 35.21 9.05 10 6 -6 38.61 14.67 10 6 -6 25.64 8.58 10 6 -5 132.25 10.27 -10 6 5 109.67 38.09 10 6 -5 107.05 5.56 -10 6 5 119.36 33.32 10 6 -5 154.60 25.87 10 6 -5 129.54 9.46 10 6 -4 26.62 11.73 -10 6 4 17.20 5.99 10 6 -4 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8 33.49 24.79 10 8 -8 40.45 26.51 10 8 -8 42.74 14.75 -10 8 7 298.08 20.60 -10 8 7 295.84 40.30 10 8 -7 262.99 24.59 10 8 -7 270.47 13.62 -10 8 6 287.92 16.73 -10 8 6 299.97 18.01 10 8 -6 341.32 23.07 -10 8 5 99.17 39.89 -10 8 5 101.09 30.96 10 8 -5 66.87 38.29 -10 8 4 451.02 23.83 10 8 -4 434.00 20.46 -10 8 4 452.47 29.71 10 8 -4 424.07 58.20 -10 8 3 -0.15 5.73 10 8 -3 -4.63 6.02 -10 8 3 -6.37 10.39 10 8 -3 -3.38 10.53 -10 8 2 154.68 12.72 10 8 -2 162.08 21.68 -10 8 2 140.92 45.95 10 8 -2 88.87 32.94 -10 8 1 234.94 8.61 10 8 -1 225.33 31.80 -10 8 1 224.49 16.59 10 8 -1 240.76 17.98 -10 8 0 10.10 3.46 10 8 0 2.62 6.17 -10 8 0 5.62 4.48 10 8 0 33.40 13.82 10 8 1 107.81 43.44 -10 8 -1 76.29 25.46 10 8 1 113.77 29.56 10 8 2 17.14 21.30 -10 8 -2 10.68 8.93 10 8 2 6.78 7.91 10 8 3 13.18 17.60 -10 8 -3 29.16 9.66 10 8 3 39.43 10.94 10 8 4 13.27 9.14 -10 8 -4 -8.12 9.22 10 8 4 5.50 10.01 10 8 5 212.07 67.13 -10 8 -5 205.23 63.52 10 8 5 216.84 64.60 -10 8 -5 212.79 13.88 10 8 6 95.56 32.39 -10 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337.04 17.55 -12 -2 12 1475.33 89.36 -12 2 12 1272.72 65.15 12 2 -12 1109.19 51.59 12 2 -12 1088.99 50.86 12 -2 -12 1203.17 57.15 -12 -2 11 1014.59 50.22 -12 2 11 1004.67 53.69 12 2 -11 1155.54 53.77 12 2 -11 1010.86 57.82 12 -2 -11 1142.13 55.05 -12 -2 10 90.96 29.80 -12 2 10 113.98 68.61 12 2 -10 91.86 12.69 12 2 -10 91.37 8.18 12 -2 -10 114.65 34.02 -12 -2 9 1200.76 65.38 -12 2 9 1242.60 66.11 12 2 -9 1094.72 57.99 12 2 -9 1234.54 60.49 12 -2 -9 1274.14 63.90 -12 -2 8 342.11 26.89 -12 2 8 339.43 25.69 12 2 -8 357.82 30.06 12 2 -8 372.16 24.30 12 -2 -8 409.15 28.84 -12 -2 7 237.03 16.56 -12 2 7 248.56 19.67 -12 2 7 240.99 17.20 12 2 -7 199.23 17.84 12 2 -7 271.57 18.36 12 -2 -7 232.87 16.76 -12 -2 6 108.07 6.46 12 2 -6 105.71 6.02 -12 2 6 119.33 10.85 -12 2 6 95.15 6.43 12 2 -6 110.54 25.93 12 2 -6 122.12 7.45 -12 -2 5 278.58 16.53 12 2 -5 253.50 15.25 -12 2 5 274.42 18.54 -12 2 5 245.27 15.16 12 2 -5 279.25 18.19 12 2 -5 277.48 15.97 -12 -2 5 246.61 14.20 -12 -2 4 531.47 28.78 12 2 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26.22 12 8 -18 23.89 11.70 12 -8 -18 8.90 12.98 -12 8 17 40.27 19.93 -12 8 17 32.30 12.02 12 8 -17 25.58 23.69 12 8 -17 72.92 26.25 12 -8 -17 61.45 30.84 -12 8 16 61.69 18.07 12 8 -16 69.14 31.28 12 8 -16 74.55 18.07 12 -8 -16 72.02 20.83 -12 8 15 52.49 42.98 -12 8 15 73.41 28.81 12 8 -15 79.06 38.55 12 8 -15 98.76 26.19 12 -8 -15 60.87 23.31 -12 8 14 10.27 8.15 -12 8 14 6.72 11.41 12 8 -14 16.18 14.49 12 8 -14 36.26 11.46 12 -8 -14 54.79 11.46 -12 8 13 20.11 12.31 -12 8 13 5.18 9.49 12 8 -13 10.30 9.22 12 8 -13 5.18 5.06 12 -8 -13 1.86 6.20 -12 8 12 -6.75 12.31 -12 8 12 6.55 6.63 12 8 -12 -0.90 9.19 12 8 -12 1.48 8.61 -12 8 11 44.87 21.47 -12 8 11 42.16 13.91 12 8 -11 24.91 12.13 12 8 -11 42.92 11.90 -12 8 10 13.27 12.28 -12 8 10 21.85 12.69 12 8 -10 17.37 16.94 12 8 -10 22.29 10.18 -12 8 9 281.99 22.00 -12 8 9 294.21 18.97 12 8 -9 301.75 44.26 12 8 -9 309.02 19.52 -12 8 8 199.06 20.69 -12 8 8 240.09 61.51 12 8 -8 193.24 15.45 12 8 -8 214.34 13.15 -12 8 7 102.63 38.47 -12 8 7 102.98 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4.28 4.98 22 -2 -23 -5.82 12.19 -22 -2 22 261.47 24.53 -22 2 22 288.27 29.88 22 2 -22 326.48 28.78 22 -2 -22 269.51 26.86 22 2 -22 329.53 41.09 22 -2 -22 249.92 86.45 -22 -2 21 1.75 7.94 -22 2 21 14.11 15.60 22 2 -21 20.34 10.33 22 -2 -21 22.49 13.01 22 2 -21 35.50 20.46 22 -2 -21 24.03 15.31 -22 -2 20 178.89 23.60 -22 2 20 120.61 74.26 22 2 -20 125.27 56.51 22 -2 -20 124.54 44.84 22 2 -20 176.39 22.49 22 -2 -20 156.34 45.33 -22 -2 19 17.98 7.89 -22 2 19 9.84 17.98 22 2 -19 20.16 13.59 22 2 -19 12.31 5.21 22 -2 -19 6.17 9.98 -22 -2 18 26.45 11.90 -22 2 18 44.03 19.15 22 2 -18 49.79 14.17 22 2 -18 66.69 13.85 22 -2 -18 35.94 14.35 -22 -2 17 2.18 8.41 -22 2 17 -0.76 17.87 22 2 -17 22.75 11.78 22 2 -17 22.32 5.56 22 -2 -17 27.24 20.19 -22 -2 16 99.08 39.72 -22 2 16 90.41 36.52 22 2 -16 70.30 28.31 22 2 -16 112.81 20.02 22 -2 -16 113.77 23.80 -22 -2 15 65.12 27.32 -22 2 15 80.51 23.69 22 2 -15 74.90 26.01 22 2 -15 78.71 21.62 22 -2 -15 90.79 20.51 -22 -2 14 6.34 5.47 -22 2 14 4.63 8.26 22 2 -14 6.26 6.26 22 2 -14 0.61 2.91 22 -2 -14 5.91 10.59 -22 -2 13 50.78 16.03 -22 2 13 36.55 11.55 22 2 -13 29.94 12.57 22 2 -13 43.24 10.10 22 -2 -13 36.43 14.96 -22 -2 12 1022.71 48.01 -22 2 12 1051.69 62.12 22 2 -12 1111.22 53.05 22 2 -12 1053.58 50.60 22 -2 -12 936.90 46.70 -22 -2 11 141.56 11.41 -22 2 11 135.86 39.57 22 2 -11 161.46 63.08 22 2 -11 139.52 10.53 22 -2 -11 168.88 14.43 -22 -2 10 496.73 29.24 -22 2 10 492.60 45.07 22 2 -10 510.09 34.77 22 2 -10 520.53 28.28 22 -2 -10 479.68 16.38 -22 -2 9 367.83 23.80 -22 2 9 315.71 22.67 22 2 -9 304.39 26.28 22 2 -9 375.19 23.60 22 -2 -9 376.21 31.22 -22 -2 8 257.02 19.00 -22 2 8 265.52 22.73 22 2 -8 253.53 24.59 22 2 -8 229.73 14.99 22 -2 -8 266.33 17.95 -22 -2 7 500.78 31.28 -22 2 7 561.21 36.26 22 2 -7 537.44 36.43 22 2 -7 556.56 32.62 -22 -2 7 559.32 33.03 22 -2 -7 572.07 37.27 -22 -2 6 64.51 9.84 -22 2 6 50.31 12.86 22 2 -6 61.72 32.27 22 2 -6 46.09 3.38 -22 -2 6 50.63 10.88 -22 -2 5 127.74 7.77 -22 2 5 163.39 11.64 22 2 -5 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217.25 9.49 -22 -2 -5 199.99 18.36 22 2 6 266.16 88.08 22 -2 6 293.66 23.02 22 2 6 280.91 18.10 22 -2 6 253.33 8.32 -22 2 -6 304.04 34.54 -22 -2 -6 300.06 19.73 22 -2 7 10.24 9.22 22 2 7 13.12 14.81 22 2 7 1.92 1.57 -22 2 -7 1.72 3.32 -22 -2 -7 -0.06 5.82 22 -2 8 -5.30 12.95 22 2 8 9.81 15.97 22 2 8 -0.09 2.01 -22 2 -8 1.54 2.85 -22 -2 -8 0.38 3.72 22 2 9 9.11 15.04 22 -2 9 -6.08 13.88 -22 2 -9 8.53 4.54 -22 -2 -9 13.30 10.80 22 -2 10 11.46 10.48 22 2 10 23.80 17.55 -22 2 -10 4.45 3.90 -22 -2 -10 7.54 6.81 22 -2 11 42.95 15.04 22 2 11 27.47 13.18 -22 2 -11 34.02 10.45 -22 -2 -11 52.78 17.66 22 -2 12 73.18 52.49 -22 2 -12 105.89 29.07 -22 -2 -12 143.95 23.31 22 2 13 22.00 19.20 22 -2 13 19.15 14.72 -22 2 -13 19.79 3.99 -22 -2 -13 17.05 7.10 22 -2 14 111.88 83.54 22 2 14 62.21 54.44 -22 2 -14 104.52 34.16 -22 -2 -14 77.11 32.59 22 2 15 25.52 19.58 22 -2 15 21.04 20.51 -22 2 -15 15.33 6.72 -22 -2 -15 17.26 14.14 22 2 16 82.35 33.06 22 -2 16 46.09 21.77 -22 2 -16 50.40 14.90 -22 -2 -16 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-53 1 11 26.04 9.19 53 1 -11 12.22 7.71 53 -1 -11 4.74 7.10 -53 -1 10 13.50 14.61 -53 1 10 21.04 9.22 53 1 -10 19.23 10.91 53 -1 -10 14.35 8.06 -53 1 9 88.37 40.65 -53 -1 9 111.04 53.54 53 1 -9 72.92 20.86 -53 1 8 8.41 10.04 -53 -1 8 12.13 6.43 53 1 -8 10.01 8.32 53 -1 -8 18.65 9.31 -53 1 7 248.47 24.09 53 1 -7 232.26 80.16 53 1 -7 205.17 21.62 53 -1 -7 207.59 32.47 -53 1 6 5.47 5.06 53 1 -6 7.94 13.15 53 1 -6 7.39 6.37 53 -1 -6 8.53 17.14 53 -1 -5 155.00 61.19 53 1 -5 87.67 42.34 53 1 -5 113.42 46.91 53 -1 -5 86.16 46.91 53 -1 -4 24.36 14.75 53 1 -4 11.73 14.96 53 1 -4 25.32 10.01 53 -1 -4 2.88 11.87 53 1 -3 27.76 15.33 53 -1 -3 19.76 15.68 -53 -3 13 5.18 4.89 -53 3 13 4.71 10.24 53 3 -13 10.07 11.70 53 -3 -13 -0.20 13.50 -53 -3 12 0.73 6.26 -53 3 12 -0.12 9.78 53 3 -12 16.18 12.54 53 -3 -12 14.84 11.87 -53 -3 11 10.65 7.19 -53 3 11 16.38 14.72 53 3 -11 18.62 24.53 53 -3 -11 14.35 11.87 -53 -3 10 21.33 11.73 -53 3 10 20.95 15.48 53 3 -10 27.58 16.35 53 -3 -10 18.62 9.17 -53 3 9 17.60 12.19 53 3 -9 17.31 15.33 53 3 -9 13.44 7.39 53 -3 -9 7.30 11.23 -53 3 8 60.03 28.55 53 3 -8 85.00 37.57 53 3 -8 78.10 37.71 53 -3 -8 63.03 30.20 -53 3 7 55.75 35.53 53 3 -7 54.12 30.64 53 3 -7 29.71 34.89 53 -3 -7 57.47 20.98 -53 3 6 10.21 6.63 53 3 -6 -0.99 9.84 53 3 -6 13.73 10.77 53 -3 -6 -6.40 11.52 -54 0 14 95.03 38.87 54 0 -14 107.11 49.50 -54 0 13 2.56 6.69 54 0 -13 16.12 14.08 -54 0 12 -7.86 12.89 54 0 -12 -2.21 13.62 -54 0 11 3.26 10.04 54 0 -11 4.71 7.13 -54 0 10 45.39 28.31 54 0 -10 45.95 25.00 -54 0 9 5.88 10.27 54 0 -9 15.83 11.61 -54 0 8 280.80 68.26 54 0 -8 253.82 36.87 -54 0 7 -2.59 9.75 54 0 -7 12.74 6.61 54 0 -6 88.98 28.89 54 0 -6 77.58 24.06 54 0 -5 16.61 14.14 54 0 -5 7.62 5.35 -54 -2 13 20.25 10.39 -54 2 13 10.36 16.29 54 2 -13 10.39 10.71 54 -2 -13 13.41 10.65 -54 -2 12 61.16 30.00 -54 2 12 50.92 34.31 54 2 -12 74.26 35.18 54 -2 -12 54.50 37.94 -54 -2 11 -3.87 9.86 -54 2 11 -0.99 11.29 54 2 -11 7.42 13.24 54 -2 -11 -3.20 15.04 -54 -2 10 1.57 6.14 -54 2 10 3.78 8.90 54 2 -10 9.54 8.41 54 -2 -10 14.99 10.74 -54 -2 9 -4.63 8.93 -54 2 9 2.88 9.57 54 2 -9 0.38 5.59 54 -2 -9 2.59 5.35 -54 2 8 81.13 43.15 54 2 -8 50.51 29.56 54 2 -8 99.54 42.40 54 -2 -8 48.30 22.23 -54 2 7 8.53 9.08 54 2 -7 -10.59 13.15 54 2 -7 2.56 5.00 54 -2 -7 11.32 5.50 -54 2 6 87.76 46.73 54 2 -6 141.71 42.48 54 2 -6 94.13 44.08 54 -2 -6 50.60 45.16 -55 -1 12 4.04 8.12 -55 1 12 5.00 6.26 55 1 -12 10.50 18.30 55 -1 -12 18.27 12.10 -55 -1 11 42.57 14.75 -55 1 11 39.49 20.31 55 1 -11 17.75 16.27 55 -1 -11 16.96 16.32 -55 -1 10 9.02 9.72 -55 1 10 12.05 12.08 55 1 -10 -1.05 13.76 55 -1 -10 14.23 13.47 -55 1 9 83.02 35.53 -55 -1 9 143.34 67.16 55 1 -9 114.36 53.98 55 -1 -9 100.24 51.82 -55 1 8 17.72 13.65 -55 -1 8 20.31 15.16 55 1 -8 20.81 11.38 55 -1 -8 16.82 14.49 55 1 -7 87.73 37.33 55 1 -7 52.81 33.52 55 -1 -7 49.29 18.94 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 59172 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' '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 _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.2500 0.7500 1.0000 0.01869(13) Uani 1 2 d S . P . . Zn2 Zn 0.33486(2) 0.20895(4) 0.58235(2) 0.02100(12) Uani 1 1 d . . . . . O1 O 0.27794(5) 0.6061(2) 0.96537(11) 0.0235(4) Uani 1 1 d . . . . . O2 O 0.33205(5) 0.6771(2) 0.99078(12) 0.0257(5) Uani 1 1 d . . . . . O3 O 0.33003(5) 0.3222(2) 0.66411(12) 0.0275(5) Uani 1 1 d . . . . . O4 O 0.27206(5) 0.3042(2) 0.61814(11) 0.0260(5) Uani 1 1 d . . . . . O5 O 0.29155(5) 0.0979(2) 0.52166(12) 0.0242(4) Uani 1 1 d . . . . . O6 O 0.32113(6) -0.0244(3) 0.62898(14) 0.0419(6) Uani 1 1 d . . . . . O7 O 0.40738(7) 0.2698(4) 0.41844(17) 0.0582(8) Uani 1 1 d . . . . . O8 O 0.50878(7) 0.0841(3) 0.58966(18) 0.0582(8) Uani 1 1 d . . . . . N1 N 0.38268(6) 0.1312(3) 0.61307(15) 0.0306(6) Uani 1 1 d . . . . . N2 N 0.45836(7) 0.1755(4) 0.50362(18) 0.0458(8) Uani 1 1 d . . . . . C1 C 0.30399(7) 0.6135(3) 0.94982(16) 0.0214(6) Uani 1 1 d . . . . . C2 C 0.30337(7) 0.5407(3) 0.87734(16) 0.0236(6) Uani 1 1 d . . . . . C3 C 0.33138(8) 0.5526(4) 0.85686(18) 0.0320(7) Uani 1 1 d . . . . . H3 H 0.3510 0.6063 0.8890 0.038 Uiso 1 1 calc R U . . . C4 C 0.33079(8) 0.4858(4) 0.78927(18) 0.0312(7) Uani 1 1 d . . . . . H4 H 0.3500 0.4936 0.7754 0.037 Uiso 1 1 calc R U . . . C5 C 0.30199(7) 0.4077(3) 0.74225(16) 0.0243(6) Uani 1 1 d . . . . . C6 C 0.27378(8) 0.3966(4) 0.76279(18) 0.0303(7) Uani 1 1 d . . . . . H6 H 0.2540 0.3443 0.7304 0.036 Uiso 1 1 calc R U . . . C7 C 0.27467(8) 0.4618(3) 0.83029(17) 0.0288(7) Uani 1 1 d . . . . . H7 H 0.2556 0.4526 0.8446 0.035 Uiso 1 1 calc R U . . . C8 C 0.30080(7) 0.3385(3) 0.66864(16) 0.0229(6) Uani 1 1 d . . . . . C9 C 0.29662(8) -0.0158(3) 0.56475(19) 0.0279(7) Uani 1 1 d . . . . . C10 C 0.27249(7) -0.1370(3) 0.53104(18) 0.0245(6) Uani 1 1 d . . . . . C11 C 0.24935(8) -0.1345(3) 0.45242(18) 0.0273(6) Uani 1 1 d . . . . . H11 H 0.2490 -0.0554 0.4202 0.033 Uiso 1 1 calc R U . . . C12 C 0.22694(8) -0.2475(3) 0.42143(19) 0.0271(6) Uani 1 1 d . . . . . H12 H 0.2112 -0.2463 0.3678 0.033 Uiso 1 1 calc R U . . . C13 C 0.40226(9) 0.0914(5) 0.6878(2) 0.0462(10) Uani 1 1 d . . . . . H13 H 0.3936 0.1048 0.7272 0.055 Uiso 1 1 calc R U . . . C14 C 0.43426(10) 0.0324(6) 0.7080(3) 0.0637(13) Uani 1 1 d . . . . . H14 H 0.4477 0.0063 0.7610 0.076 Uiso 1 1 calc R U . . . C15 C 0.44695(10) 0.0109(5) 0.6500(3) 0.0587(12) Uani 1 1 d . . . . . H15 H 0.4687 -0.0337 0.6629 0.070 Uiso 1 1 calc R U . . . C16 C 0.42769(9) 0.0550(4) 0.5738(2) 0.0432(9) Uani 1 1 d . . . . . C17 C 0.39531(8) 0.1141(4) 0.5580(2) 0.0343(8) Uani 1 1 d . . . . . H17 H 0.3816 0.1435 0.5058 0.041 Uiso 1 1 calc R U . . . C18 C 0.44061(10) 0.0437(5) 0.5092(2) 0.0516(10) Uani 1 1 d . . . . . H18A H 0.4567 -0.0377 0.5200 0.062 Uiso 1 1 calc R U . . . H18B H 0.4209 0.0258 0.4585 0.062 Uiso 1 1 calc R U . . . C19 C 0.43831(10) 0.2853(5) 0.4572(2) 0.0482(10) Uani 1 1 d . . . . . C20 C 0.45567(9) 0.4220(5) 0.4571(2) 0.0462(10) Uani 1 1 d . . . . . C21 C 0.49169(8) 0.4336(4) 0.5003(2) 0.0439(10) Uani 1 1 d . . . . . C22 C 0.51098(9) 0.3190(5) 0.5451(2) 0.0440(9) Uani 1 1 d . . . . . C23 C 0.49363(9) 0.1837(5) 0.5490(2) 0.0473(10) Uani 1 1 d . . . . . C24 C 0.43760(9) 0.5390(5) 0.4153(2) 0.0505(11) Uani 1 1 d . . . . . H24 H 0.4134 0.5311 0.3864 0.061 Uiso 1 1 calc R U . . . C25 C 0.54624(9) 0.3319(5) 0.5860(2) 0.0497(10) Uani 1 1 d . . . . . H25 H 0.5594 0.2534 0.6149 0.060 Uiso 1 1 calc R U . . . O9 O 0.42922(10) 0.4245(4) 0.5914(2) 0.0798(10) Uani 1 1 d . . . . . N3 N 0.39132(10) 0.5554(5) 0.6239(2) 0.0719(12) Uani 1 1 d . . . . . C26 C 0.40357(13) 0.5004(6) 0.5743(3) 0.0669(13) Uani 1 1 d . . . . . H26 H 0.3912 0.5219 0.5202 0.080 Uiso 1 1 calc R U . . . C27 C 0.36000(14) 0.6339(6) 0.5992(4) 0.0891(18) Uani 1 1 d . . . . . H27A H 0.3514 0.6525 0.5426 0.134 Uiso 1 1 calc R U . . . H27B H 0.3642 0.7246 0.6277 0.134 Uiso 1 1 calc R U . . . H27C H 0.3428 0.5789 0.6104 0.134 Uiso 1 1 calc R U . . . C28 C 0.40774(13) 0.5159(8) 0.7067(3) 0.098(2) Uani 1 1 d . . . . . H28A H 0.3918 0.4575 0.7206 0.147 Uiso 1 1 calc R U . . . H28B H 0.4136 0.6022 0.7391 0.147 Uiso 1 1 calc R U . . . H28C H 0.4288 0.4615 0.7160 0.147 Uiso 1 1 calc R U . . . O10 O 0.38537(7) 0.1499(4) 0.84416(18) 0.0751(11) Uani 1 1 d . . . . . N4 N 0.33861(8) 0.0660(4) 0.85977(19) 0.0460(8) Uani 1 1 d . . . . . C29 C 0.36011(16) 0.0711(9) 0.8260(4) 0.0498(19) Uani 0.609(7) 1 d . . P A 1 H29 H 0.3560 0.0080 0.7831 0.060 Uiso 0.609(7) 1 calc R U P A 1 C29A C 0.3622(3) 0.1601(15) 0.8669(7) 0.057(3) Uani 0.391(7) 1 d . . P A 2 H29A H 0.3612 0.2464 0.8926 0.069 Uiso 0.391(7) 1 calc R U P A 2 C30 C 0.30769(19) -0.0128(9) 0.8342(5) 0.066(2) Uani 0.609(7) 1 d . . P A 1 H30A H 0.2880 0.0523 0.8138 0.098 Uiso 0.609(7) 1 calc R U P A 1 H30B H 0.3068 -0.0667 0.8785 0.098 Uiso 0.609(7) 1 calc R U P A 1 H30C H 0.3068 -0.0789 0.7927 0.098 Uiso 0.609(7) 1 calc R U P A 1 C30A C 0.3109(3) 0.0834(16) 0.8813(9) 0.075(4) Uani 0.391(7) 1 d . . P A 2 H30D H 0.3147 0.1682 0.9144 0.113 Uiso 0.391(7) 1 calc R U P A 2 H30E H 0.3090 -0.0006 0.9106 0.113 Uiso 0.391(7) 1 calc R U P A 2 H30F H 0.2896 0.0947 0.8340 0.113 Uiso 0.391(7) 1 calc R U P A 2 C31 C 0.34376(18) 0.1642(8) 0.9281(4) 0.0507(18) Uani 0.609(7) 1 d . . P A 1 H31A H 0.3668 0.2067 0.9468 0.076 Uiso 0.609(7) 1 calc R U P A 1 H31B H 0.3415 0.1098 0.9708 0.076 Uiso 0.609(7) 1 calc R U P A 1 H31C H 0.3263 0.2397 0.9110 0.076 Uiso 0.609(7) 1 calc R U P A 1 C31A C 0.3377(3) -0.0641(15) 0.8125(7) 0.074(4) Uani 0.391(7) 1 d . . P A 2 H31D H 0.3216 -0.0489 0.7578 0.111 Uiso 0.391(7) 1 calc R U P A 2 H31E H 0.3300 -0.1458 0.8341 0.111 Uiso 0.391(7) 1 calc R U P A 2 H31F H 0.3608 -0.0828 0.8145 0.111 Uiso 0.391(7) 1 calc R U P A 2 O11 O 0.4981(2) 0.7263(12) 0.8113(5) 0.110(3) Uani 0.5 1 d . . P B -1 N5 N 0.5000 0.5465(6) 0.7500 0.0640(15) Uani 1 2 d S T P . . C32 C 0.50044(18) 0.6121(7) 0.8140(5) 0.0332(16) Uani 0.5 1 d . . P B -1 H32 H 0.5027 0.5606 0.8598 0.040 Uiso 0.5 1 calc R U P B -1 C33 C 0.5000 0.3915(8) 0.7500 0.081(2) Uani 1 2 d S T P B . H33A H 0.5171 0.3567 0.8003 0.121 Uiso 0.5 1 calc R U P C -1 H33B H 0.5058 0.3567 0.7070 0.121 Uiso 0.5 1 calc R U P C -1 H33C H 0.4771 0.3567 0.7427 0.121 Uiso 0.5 1 calc R U P C -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0178(2) 0.0231(3) 0.0164(2) 0.00164(17) 0.00819(19) 0.00240(18) Zn2 0.02019(19) 0.0261(2) 0.01788(18) -0.00007(12) 0.00891(14) -0.00027(13) O1 0.0236(10) 0.0249(11) 0.0266(10) -0.0025(8) 0.0149(9) 0.0017(8) O2 0.0208(10) 0.0346(12) 0.0236(10) -0.0084(9) 0.0108(8) -0.0028(9) O3 0.0247(11) 0.0373(13) 0.0230(10) -0.0065(9) 0.0122(9) -0.0023(9) O4 0.0258(11) 0.0335(12) 0.0193(10) -0.0048(8) 0.0096(9) -0.0030(9) O5 0.0243(11) 0.0188(11) 0.0333(11) -0.0016(8) 0.0157(9) -0.0016(8) O6 0.0326(13) 0.0331(14) 0.0444(15) 0.0028(11) -0.0006(11) -0.0046(10) O7 0.0229(14) 0.094(2) 0.0544(18) -0.0009(15) 0.0125(13) 0.0025(13) O8 0.0378(15) 0.077(2) 0.0610(19) 0.0110(16) 0.0207(14) 0.0141(15) N1 0.0240(13) 0.0400(17) 0.0284(14) 0.0064(11) 0.0111(11) 0.0054(11) N2 0.0262(15) 0.071(2) 0.0450(18) -0.0049(16) 0.0190(14) 0.0068(15) C1 0.0240(14) 0.0224(15) 0.0204(14) 0.0012(11) 0.0115(11) 0.0027(12) C2 0.0225(14) 0.0279(16) 0.0223(14) -0.0012(11) 0.0110(12) 0.0011(12) C3 0.0243(16) 0.044(2) 0.0289(16) -0.0127(14) 0.0122(13) -0.0069(14) C4 0.0239(15) 0.047(2) 0.0288(16) -0.0110(14) 0.0166(13) -0.0068(14) C5 0.0237(15) 0.0305(17) 0.0194(14) -0.0027(11) 0.0093(12) -0.0016(12) C6 0.0256(16) 0.0407(19) 0.0267(16) -0.0132(13) 0.0129(13) -0.0114(14) C7 0.0241(15) 0.0407(19) 0.0262(15) -0.0087(13) 0.0147(13) -0.0075(13) C8 0.0269(15) 0.0231(15) 0.0213(14) -0.0024(11) 0.0123(12) -0.0033(12) C9 0.0304(16) 0.0222(16) 0.0356(17) -0.0016(12) 0.0180(14) 0.0028(13) C10 0.0259(15) 0.0187(15) 0.0307(16) -0.0002(11) 0.0135(13) 0.0019(12) C11 0.0315(16) 0.0190(16) 0.0322(16) 0.0000(12) 0.0136(13) -0.0012(12) C12 0.0290(16) 0.0229(16) 0.0276(16) -0.0010(12) 0.0095(13) 0.0014(12) C13 0.0311(19) 0.074(3) 0.0322(19) 0.0131(18) 0.0112(15) 0.0080(18) C14 0.036(2) 0.103(4) 0.046(2) 0.023(2) 0.0096(18) 0.018(2) C15 0.033(2) 0.083(3) 0.059(3) 0.015(2) 0.0177(19) 0.020(2) C16 0.0275(17) 0.058(2) 0.046(2) 0.0006(18) 0.0166(16) 0.0082(17) C17 0.0262(16) 0.043(2) 0.0342(18) -0.0014(14) 0.0128(14) 0.0033(14) C18 0.038(2) 0.067(3) 0.057(3) -0.009(2) 0.0255(19) 0.0117(19) C19 0.029(2) 0.081(3) 0.039(2) -0.0007(19) 0.0180(17) 0.0053(19) C20 0.0236(17) 0.081(3) 0.037(2) -0.0005(18) 0.0155(15) 0.0084(18) C21 0.0241(18) 0.078(3) 0.0332(18) 0.0016(18) 0.0153(15) 0.0086(17) C22 0.0266(18) 0.072(3) 0.037(2) 0.0034(18) 0.0164(15) 0.0070(18) C23 0.0285(18) 0.079(3) 0.041(2) 0.003(2) 0.0208(16) 0.0145(19) C24 0.0195(17) 0.092(3) 0.038(2) 0.006(2) 0.0100(15) 0.0076(19) C25 0.0272(18) 0.085(3) 0.038(2) 0.008(2) 0.0144(16) 0.017(2) O9 0.075(2) 0.105(3) 0.077(2) -0.005(2) 0.048(2) -0.003(2) N3 0.050(2) 0.106(4) 0.057(2) -0.016(2) 0.0187(19) -0.005(2) C26 0.058(3) 0.089(4) 0.054(3) -0.012(3) 0.023(2) -0.014(3) C27 0.075(4) 0.081(4) 0.106(5) -0.007(3) 0.031(3) 0.009(3) C28 0.059(3) 0.185(7) 0.056(3) -0.021(4) 0.029(3) -0.003(4) O10 0.0402(17) 0.132(3) 0.0513(19) -0.0027(19) 0.0161(14) -0.0319(19) N4 0.0399(18) 0.053(2) 0.0470(19) 0.0015(15) 0.0197(15) -0.0097(15) C29 0.036(4) 0.079(6) 0.030(3) -0.005(3) 0.009(3) -0.011(3) C29A 0.055(7) 0.069(8) 0.047(7) 0.003(6) 0.019(5) -0.016(6) C30 0.058(5) 0.073(6) 0.073(5) -0.005(4) 0.033(4) -0.022(4) C30A 0.074(9) 0.072(9) 0.098(11) -0.007(8) 0.054(8) -0.012(7) C31 0.058(4) 0.055(4) 0.039(4) 0.000(3) 0.019(3) 0.000(3) C31A 0.070(9) 0.091(11) 0.063(8) -0.018(7) 0.030(7) -0.021(7) O11 0.067(5) 0.193(10) 0.085(6) -0.061(6) 0.046(5) -0.050(6) N5 0.047(3) 0.066(4) 0.088(4) 0.000 0.037(3) 0.000 C32 0.034(4) 0.019(3) 0.060(5) -0.015(3) 0.033(3) -0.006(3) C33 0.063(4) 0.065(5) 0.112(7) 0.000 0.033(4) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O1 180.0 7_567 . ? O1 Zn1 O4 84.34(8) 7_567 6_566 ? O1 Zn1 O4 95.66(8) . 6_566 ? O1 Zn1 O4 95.66(8) 7_567 4_556 ? O1 Zn1 O4 84.34(8) . 4_556 ? O4 Zn1 O4 180.0 6_566 4_556 ? O1 Zn1 O5 91.97(8) 7_567 6_566 ? O1 Zn1 O5 88.03(8) . 6_566 ? O4 Zn1 O5 88.77(8) 6_566 6_566 ? O4 Zn1 O5 91.23(8) 4_556 6_566 ? O1 Zn1 O5 88.03(8) 7_567 4_556 ? O1 Zn1 O5 91.97(8) . 4_556 ? O4 Zn1 O5 91.23(8) 6_566 4_556 ? O4 Zn1 O5 88.77(8) 4_556 4_556 ? O5 Zn1 O5 180.00(11) 6_566 4_556 ? O3 Zn2 O2 112.99(9) . 6_565 ? O3 Zn2 N1 112.97(10) . . ? O2 Zn2 N1 98.46(10) 6_565 . ? O3 Zn2 O5 111.41(8) . . ? O2 Zn2 O5 94.14(9) 6_565 . ? N1 Zn2 O5 123.91(10) . . ? C1 O1 Zn1 134.90(19) . . ? C1 O2 Zn2 119.24(17) . 6_566 ? C8 O3 Zn2 121.82(18) . . ? C8 O4 Zn1 138.57(19) . 4_546 ? C9 O5 Zn2 101.10(19) . . ? C9 O5 Zn1 125.09(18) . 4_546 ? Zn2 O5 Zn1 104.50(9) . 4_546 ? C17 N1 C13 118.8(3) . . ? C17 N1 Zn2 119.5(2) . . ? C13 N1 Zn2 121.6(2) . . ? C23 N2 C19 124.9(4) . . ? C23 N2 C18 117.3(3) . . ? C19 N2 C18 117.7(3) . . ? O1 C1 O2 125.9(3) . . ? O1 C1 C2 118.9(3) . . ? O2 C1 C2 115.2(2) . . ? C3 C2 C7 119.8(3) . . ? C3 C2 C1 120.0(3) . . ? C7 C2 C1 120.2(3) . . ? C2 C3 C4 120.2(3) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 119.8(3) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 119.9(3) . . ? C4 C5 C8 120.2(3) . . ? C6 C5 C8 119.9(3) . . ? C7 C6 C5 120.0(3) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C2 120.3(3) . . ? C6 C7 H7 119.8 . . ? C2 C7 H7 119.8 . . ? O4 C8 O3 126.6(3) . . ? O4 C8 C5 117.7(3) . . ? O3 C8 C5 115.6(2) . . ? O6 C9 O5 121.2(3) . . ? O6 C9 C10 121.8(3) . . ? O5 C9 C10 117.0(3) . . ? C12 C10 C11 120.2(3) 7_546 . ? C12 C10 C9 119.6(3) 7_546 . ? C11 C10 C9 120.1(3) . . ? C12 C11 C10 119.9(3) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C10 119.9(3) . 7_546 ? C11 C12 H12 120.0 . . ? C10 C12 H12 120.0 7_546 . ? N1 C13 C14 121.6(4) . . ? N1 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? C13 C14 C15 119.4(4) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 119.6(4) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C17 117.4(3) . . ? C15 C16 C18 122.7(3) . . ? C17 C16 C18 120.0(3) . . ? N1 C17 C16 123.1(3) . . ? N1 C17 H17 118.5 . . ? C16 C17 H17 118.5 . . ? N2 C18 C16 110.8(3) . . ? N2 C18 H18A 109.5 . . ? C16 C18 H18A 109.5 . . ? N2 C18 H18B 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? O7 C19 N2 121.2(4) . . ? O7 C19 C20 121.1(4) . . ? N2 C19 C20 117.7(3) . . ? C24 C20 C21 119.0(4) . . ? C24 C20 C19 121.8(3) . . ? C21 C20 C19 119.2(4) . . ? C22 C21 C20 121.0(4) . . ? C22 C21 C21 120.1(4) . 5_666 ? C20 C21 C21 118.8(4) . 5_666 ? C25 C22 C21 120.1(4) . . ? C25 C22 C23 119.7(4) . . ? C21 C22 C23 120.3(3) . . ? O8 C23 N2 120.3(4) . . ? O8 C23 C22 122.9(4) . . ? N2 C23 C22 116.8(4) . . ? C20 C24 C25 122.3(3) . 5_666 ? C20 C24 H24 118.9 . . ? C25 C24 H24 118.9 5_666 . ? C22 C25 C24 119.7(4) . 5_666 ? C22 C25 H25 120.2 . . ? C24 C25 H25 120.2 5_666 . ? C26 N3 C27 123.4(5) . . ? C26 N3 C28 118.6(5) . . ? C27 N3 C28 117.3(5) . . ? O9 C26 N3 126.6(5) . . ? O9 C26 H26 116.7 . . ? N3 C26 H26 116.7 . . ? N3 C27 H27A 109.5 . . ? N3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N3 C28 H28A 109.5 . . ? N3 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N3 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C29A N4 C30A 126.3(9) . . ? C29 N4 C30 126.4(6) . . ? C29A N4 C31A 117.0(8) . . ? C30A N4 C31A 116.0(8) . . ? C29 N4 C31 119.4(5) . . ? C30 N4 C31 113.8(5) . . ? O10 C29 N4 126.2(7) . . ? O10 C29 H29 116.9 . . ? N4 C29 H29 116.9 . . ? O10 C29A N4 127.2(12) . . ? O10 C29A H29A 116.4 . . ? N4 C29A H29A 116.4 . . ? N4 C30 H30A 109.5 . . ? N4 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N4 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N4 C30A H30D 109.5 . . ? N4 C30A H30E 109.5 . . ? H30D C30A H30E 109.5 . . ? N4 C30A H30F 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? N4 C31 H31A 109.5 . . ? N4 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N4 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N4 C31A H31D 109.5 . . ? N4 C31A H31E 109.5 . . ? H31D C31A H31E 109.5 . . ? N4 C31A H31F 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? C32 N5 C33 117.6(4) . . ? O11 C32 N5 116.9(9) . . ? O11 C32 H32 121.6 . . ? N5 C32 H32 121.6 . . ? N5 C33 H33A 109.5 . . ? N5 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N5 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.0619(19) 7_567 ? Zn1 O1 2.0620(19) . ? Zn1 O4 2.074(2) 6_566 ? Zn1 O4 2.074(2) 4_556 ? Zn1 O5 2.174(2) 6_566 ? Zn1 O5 2.174(2) 4_556 ? Zn2 O3 1.931(2) . ? Zn2 O2 1.973(2) 6_565 ? Zn2 N1 2.007(3) . ? Zn2 O5 2.015(2) . ? O1 C1 1.249(3) . ? O2 C1 1.273(3) . ? O2 Zn2 1.973(2) 6_566 ? O3 C8 1.283(3) . ? O4 C8 1.244(3) . ? O4 Zn1 2.074(2) 4_546 ? O5 C9 1.300(4) . ? O5 Zn1 2.174(2) 4_546 ? O6 C9 1.230(4) . ? O7 C19 1.223(4) . ? O8 C23 1.212(5) . ? N1 C17 1.341(4) . ? N1 C13 1.352(4) . ? N2 C23 1.391(5) . ? N2 C19 1.393(5) . ? N2 C18 1.473(5) . ? C1 C2 1.501(4) . ? C2 C3 1.388(4) . ? C2 C7 1.391(4) . ? C3 C4 1.395(4) . ? C3 H3 0.9500 . ? C4 C5 1.389(4) . ? C4 H4 0.9500 . ? C5 C6 1.396(4) . ? C5 C8 1.496(4) . ? C6 C7 1.382(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C9 C10 1.489(4) . ? C10 C12 1.392(4) 7_546 ? C10 C11 1.394(4) . ? C11 C12 1.385(4) . ? C11 H11 0.9500 . ? C12 C10 1.392(4) 7_546 ? C12 H12 0.9500 . ? C13 C14 1.369(5) . ? C13 H13 0.9500 . ? C14 C15 1.399(6) . ? C14 H14 0.9500 . ? C15 C16 1.383(5) . ? C15 H15 0.9500 . ? C16 C17 1.396(5) . ? C16 C18 1.509(5) . ? C17 H17 0.9500 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.480(6) . ? C20 C24 1.384(6) . ? C20 C21 1.414(5) . ? C21 C22 1.404(5) . ? C21 C21 1.435(8) 5_666 ? C22 C25 1.382(5) . ? C22 C23 1.483(6) . ? C24 C25 1.397(6) 5_666 ? C24 H24 0.9500 . ? C25 C24 1.397(6) 5_666 ? C25 H25 0.9500 . ? O9 C26 1.229(6) . ? N3 C26 1.329(6) . ? N3 C27 1.423(6) . ? N3 C28 1.458(6) . ? C26 H26 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O10 C29A 1.219(12) . ? O10 C29 1.231(7) . ? N4 C29 1.298(7) . ? N4 C29A 1.299(12) . ? N4 C30A 1.391(12) . ? N4 C30 1.410(7) . ? N4 C31A 1.496(13) . ? N4 C31 1.512(7) . ? C29 H29 0.9500 . ? C29A H29A 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C31A H31D 0.9800 . ? C31A H31E 0.9800 . ? C31A H31F 0.9800 . ? O11 C32 1.076(11) . ? N5 C32 1.332(7) . ? N5 C33 1.456(9) . ? C32 H32 0.9500 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O1 C1 O2 46.7(4) . . . . ? Zn1 O1 C1 C2 -134.1(2) . . . . ? Zn2 O2 C1 O1 -6.2(4) 6_566 . . . ? Zn2 O2 C1 C2 174.65(18) 6_566 . . . ? O1 C1 C2 C3 177.2(3) . . . . ? O2 C1 C2 C3 -3.6(4) . . . . ? O1 C1 C2 C7 -2.5(4) . . . . ? O2 C1 C2 C7 176.7(3) . . . . ? C7 C2 C3 C4 0.1(5) . . . . ? C1 C2 C3 C4 -179.6(3) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C3 C4 C5 C6 0.0(5) . . . . ? C3 C4 C5 C8 178.6(3) . . . . ? C4 C5 C6 C7 -0.8(5) . . . . ? C8 C5 C6 C7 -179.3(3) . . . . ? C5 C6 C7 C2 1.1(5) . . . . ? C3 C2 C7 C6 -0.8(5) . . . . ? C1 C2 C7 C6 178.9(3) . . . . ? Zn1 O4 C8 O3 -16.2(5) 4_546 . . . ? Zn1 O4 C8 C5 163.0(2) 4_546 . . . ? Zn2 O3 C8 O4 -10.8(4) . . . . ? Zn2 O3 C8 C5 169.99(19) . . . . ? C4 C5 C8 O4 -160.7(3) . . . . ? C6 C5 C8 O4 17.8(4) . . . . ? C4 C5 C8 O3 18.6(4) . . . . ? C6 C5 C8 O3 -162.9(3) . . . . ? Zn2 O5 C9 O6 7.6(3) . . . . ? Zn1 O5 C9 O6 -109.1(3) 4_546 . . . ? Zn2 O5 C9 C10 -169.5(2) . . . . ? Zn1 O5 C9 C10 73.8(3) 4_546 . . . ? O6 C9 C10 C12 13.0(4) . . . 7_546 ? O5 C9 C10 C12 -169.9(3) . . . 7_546 ? O6 C9 C10 C11 -167.2(3) . . . . ? O5 C9 C10 C11 9.8(4) . . . . ? C12 C10 C11 C12 -0.2(5) 7_546 . . . ? C9 C10 C11 C12 -179.9(3) . . . . ? C10 C11 C12 C10 0.2(5) . . . 7_546 ? C17 N1 C13 C14 -1.1(6) . . . . ? Zn2 N1 C13 C14 177.0(3) . . . . ? N1 C13 C14 C15 -0.8(7) . . . . ? C13 C14 C15 C16 2.8(8) . . . . ? C14 C15 C16 C17 -2.8(7) . . . . ? C14 C15 C16 C18 176.1(4) . . . . ? C13 N1 C17 C16 1.0(5) . . . . ? Zn2 N1 C17 C16 -177.2(3) . . . . ? C15 C16 C17 N1 1.0(6) . . . . ? C18 C16 C17 N1 -178.0(4) . . . . ? C23 N2 C18 C16 89.7(4) . . . . ? C19 N2 C18 C16 -86.5(4) . . . . ? C15 C16 C18 N2 -91.8(5) . . . . ? C17 C16 C18 N2 87.1(4) . . . . ? C23 N2 C19 O7 179.5(3) . . . . ? C18 N2 C19 O7 -4.5(5) . . . . ? C23 N2 C19 C20 -1.1(5) . . . . ? C18 N2 C19 C20 174.8(3) . . . . ? O7 C19 C20 C24 2.0(6) . . . . ? N2 C19 C20 C24 -177.3(3) . . . . ? O7 C19 C20 C21 -177.6(3) . . . . ? N2 C19 C20 C21 3.1(5) . . . . ? C24 C20 C21 C22 178.4(4) . . . . ? C19 C20 C21 C22 -2.0(5) . . . . ? C24 C20 C21 C21 0.3(6) . . . 5_666 ? C19 C20 C21 C21 179.9(4) . . . 5_666 ? C20 C21 C22 C25 179.1(3) . . . . ? C21 C21 C22 C25 -2.8(6) 5_666 . . . ? C20 C21 C22 C23 -1.1(5) . . . . ? C21 C21 C22 C23 177.1(4) 5_666 . . . ? C19 N2 C23 O8 177.5(4) . . . . ? C18 N2 C23 O8 1.6(5) . . . . ? C19 N2 C23 C22 -1.8(5) . . . . ? C18 N2 C23 C22 -177.8(3) . . . . ? C25 C22 C23 O8 3.5(6) . . . . ? C21 C22 C23 O8 -176.4(4) . . . . ? C25 C22 C23 N2 -177.2(3) . . . . ? C21 C22 C23 N2 3.0(5) . . . . ? C21 C20 C24 C25 0.3(6) . . . 5_666 ? C19 C20 C24 C25 -179.3(3) . . . 5_666 ? C21 C22 C25 C24 2.2(6) . . . 5_666 ? C23 C22 C25 C24 -177.7(3) . . . 5_666 ? C27 N3 C26 O9 -175.3(5) . . . . ? C28 N3 C26 O9 -4.9(8) . . . . ? C30 N4 C29 O10 172.8(7) . . . . ? C31 N4 C29 O10 0.2(10) . . . . ? C30A N4 C29A O10 -175.3(11) . . . . ? C31A N4 C29A O10 -5.9(15) . . . . ? C33 N5 C32 O11 -174.6(7) . . . . ?