#------------------------------------------------------------------------------ #$Date: 2024-11-22 01:30:57 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296051 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249629.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_7249629 loop_ _publ_author_name 'Nath, Jitendra' 'Baruah, Jubaraj B.' _publ_section_title ; Positional isomers of (E)-2-(anthracen-9-ylmethylene)-N-(aryl)hydrazinecarbothioamide, zinc complexes and polymorphic solvates ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00992D _journal_year 2024 _chemical_formula_sum 'C46 H30 Cl10 N6 S2 Zn' _chemical_formula_weight 1150.75 _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-2019/1 _audit_update_record ; 2024-09-28 deposited with the CCDC. 2024-11-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 122.367(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 24.961(6) _cell_length_b 17.276(4) _cell_length_c 14.020(3) _cell_measurement_reflns_used 9574 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 2.36 _cell_volume 5106(2) _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_unetI/netI 0.0419 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17185 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 24.995 _diffrn_reflns_theta_max 24.995 _diffrn_reflns_theta_min 1.871 _exptl_absorpt_coefficient_mu 1.126 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.497 _exptl_crystal_description block _exptl_crystal_F_000 2320 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.29 _refine_diff_density_max 1.093 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.153 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 294 _refine_ls_number_reflns 4481 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0773 _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^)+(0.1447P)^2^+11.8763P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2210 _refine_ls_wR_factor_ref 0.2322 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3545 _reflns_number_total 4481 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00992d2.cif _cod_data_source_block 34Cl_ZnATU _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7249629 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL 34_ATU_Zn_0m_a.res in C2/c 34_ATU_Zn_0m_a.res created by SHELXL-2019/1 at 06:13:04 on 18-Nov-2023 CELL 0.71073 24.9609 17.2762 14.0196 90 122.367 90 ZERR 4 0.006 0.0041 0.0031 0 0.007 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N S Zn UNIT 184 120 40 24 8 4 OMIT 0 2 1 OMIT -11 1 5 OMIT -8 4 1 OMIT -2 0 2 OMIT -9 1 3 OMIT -3 50 L.S. 30 ACTA BOND $H FMAP 2 PLAN 5 MORE -1 CONF TEMP 24.85 WGHT 0.144700 11.876300 FVAR 0.19208 ZN1 6 0.500000 0.866793 0.250000 10.50000 0.03696 0.04760 = 0.04242 0.00000 0.02568 0.00000 S1 5 0.525557 0.914593 0.419646 11.00000 0.04408 0.07432 = 0.05455 -0.02367 0.03249 -0.02085 CL2 3 0.250319 0.861150 0.593586 11.00000 0.06966 0.10418 = 0.08964 -0.01946 0.06144 -0.02182 CL1 3 0.379447 0.945542 0.763303 11.00000 0.09453 0.14718 = 0.07478 -0.05229 0.06626 -0.05073 N2 4 0.417749 0.825734 0.333715 11.00000 0.04450 0.05230 = 0.04178 -0.00945 0.02884 -0.00830 N1 4 0.428329 0.810588 0.248089 11.00000 0.04330 0.04798 = 0.04062 -0.00672 0.02639 -0.00525 CL3 3 0.508295 0.638139 0.457419 11.00000 0.09448 0.41725 = 0.19931 -0.00100 0.06272 0.00512 C16 1 0.458942 0.873290 0.410532 11.00000 0.03851 0.05197 = 0.04200 -0.00876 0.02258 -0.00749 C20 1 0.309052 0.868930 0.564019 11.00000 0.05637 0.05573 = 0.06037 -0.00026 0.04124 -0.00529 C21 1 0.300650 0.838527 0.466557 11.00000 0.04705 0.06388 = 0.05584 -0.01504 0.02684 -0.01174 AFIX 43 H21 2 0.262983 0.812946 0.416578 11.00000 -1.20000 AFIX 0 N3 4 0.451711 0.894924 0.495062 11.00000 0.04906 0.08375 = 0.04851 -0.03071 0.03243 -0.02672 AFIX 43 H3 2 0.483032 0.921055 0.547442 11.00000 -1.20000 AFIX 0 C17 1 0.401878 0.882509 0.513565 11.00000 0.05045 0.05546 = 0.04787 -0.01002 0.03323 -0.00899 C13 1 0.282545 0.772890 0.146463 11.00000 0.04586 0.09125 = 0.03481 -0.01682 0.02147 -0.02034 C22 1 0.345973 0.844777 0.440958 11.00000 0.04674 0.06168 = 0.05321 -0.01587 0.03214 -0.00833 AFIX 43 H22 2 0.339078 0.823506 0.374337 11.00000 -1.20000 AFIX 0 C14 1 0.332708 0.728564 0.159048 11.00000 0.05756 0.06929 = 0.03515 -0.01625 0.02631 -0.02596 C15 1 0.387833 0.765948 0.168429 11.00000 0.05405 0.05829 = 0.04084 -0.01359 0.02968 -0.01537 AFIX 43 H15 2 0.394403 0.756386 0.110163 11.00000 -1.20000 AFIX 0 CL4 3 0.405942 0.589877 0.466289 11.00000 0.17895 0.38715 = 0.31510 0.14982 0.14518 -0.01236 C18 1 0.411033 0.913083 0.612646 11.00000 0.05252 0.07821 = 0.05287 -0.02495 0.03436 -0.02550 AFIX 43 H18 2 0.448636 0.938879 0.662355 11.00000 -1.20000 AFIX 0 C19 1 0.365353 0.905856 0.638575 11.00000 0.06091 0.06426 = 0.05448 -0.01330 0.04148 -0.01692 C9 1 0.178783 0.779500 0.127434 11.00000 0.04749 0.18597 = 0.05915 -0.02460 0.03060 -0.02345 AFIX 43 H9 2 0.144193 0.755525 0.123132 11.00000 -1.20000 AFIX 0 C12 1 0.280714 0.853774 0.139677 11.00000 0.05805 0.08207 = 0.05175 -0.00446 0.02194 -0.00640 AFIX 43 H12 2 0.313807 0.880339 0.142027 11.00000 -1.20000 AFIX 0 C8 1 0.228531 0.733656 0.136924 11.00000 0.05892 0.12551 = 0.04133 -0.01975 0.02879 -0.03551 C11 1 0.230473 0.894478 0.129561 11.00000 0.06196 0.11789 = 0.06918 -0.00622 0.02189 0.01203 AFIX 43 H11 2 0.230226 0.948244 0.126076 11.00000 -1.20000 AFIX 0 C6 1 0.275655 0.609854 0.147734 11.00000 0.10780 0.09175 = 0.06003 -0.02221 0.04912 -0.05530 C1 1 0.330896 0.647536 0.159382 11.00000 0.08001 0.06971 = 0.04863 -0.02535 0.03866 -0.03165 CL5 3 0.496836 0.701674 0.621194 11.00000 0.77630 0.30960 = 0.22628 0.06182 0.24355 0.26640 C7 1 0.227348 0.654716 0.136801 11.00000 0.08683 0.12941 = 0.06203 -0.03089 0.04974 -0.05934 AFIX 43 H7 2 0.192048 0.630117 0.128916 11.00000 -1.20000 AFIX 0 C10 1 0.180931 0.856539 0.124593 11.00000 0.05636 0.18168 = 0.07058 -0.01925 0.03042 0.01588 AFIX 43 H10 2 0.147865 0.885244 0.119088 11.00000 -1.20000 AFIX 0 C2 1 0.380308 0.602078 0.171632 11.00000 0.10775 0.06815 = 0.07653 -0.01822 0.05325 -0.01580 AFIX 43 H2 2 0.415879 0.625840 0.179428 11.00000 -1.20000 AFIX 0 C5 1 0.276102 0.527492 0.149671 11.00000 0.15740 0.10862 = 0.08690 -0.02773 0.06609 -0.08164 AFIX 43 H5 2 0.241300 0.501385 0.141526 11.00000 -1.20000 AFIX 0 C3 1 0.377297 0.522267 0.172382 11.00000 0.18031 0.07327 = 0.12084 -0.02228 0.09096 -0.01483 AFIX 43 H3A 2 0.410443 0.492949 0.179265 11.00000 -1.20000 AFIX 0 C4 1 0.325886 0.485873 0.163072 11.00000 0.15670 0.07259 = 0.13626 -0.01441 0.07938 -0.03942 AFIX 43 H4 2 0.325077 0.432132 0.165958 11.00000 -1.20000 AFIX 0 C23 1 0.455910 0.661474 0.488918 11.00000 0.13130 0.19643 = 0.15572 0.09729 0.07847 0.03139 AFIX 13 H23 2 0.430227 0.703182 0.436997 11.00000 -1.20000 AFIX 0 HKLF 4 REM 34_ATU_Zn_0m_a.res in C2/c REM wR2 = 0.2322, GooF = S = 1.075, Restrained GooF = 1.075 for all data REM R1 = 0.0773 for 3545 Fo > 4sig(Fo) and 0.0907 for all 4481 data REM 294 parameters refined using 0 restraints END WGHT 0.1480 11.5319 REM Highest difference peak 1.093, deepest hole -0.889, 1-sigma level 0.153 Q1 1 0.5296 0.7373 0.6561 11.00000 0.05 1.09 Q2 1 0.4203 0.6801 0.5981 11.00000 0.05 1.09 Q3 1 0.4137 0.6623 0.5581 11.00000 0.05 1.07 Q4 1 0.5147 0.7136 0.5937 11.00000 0.05 0.92 Q5 1 0.5169 0.6650 0.6351 11.00000 0.05 0.76 ; _shelx_res_checksum 85219 _shelx_hkl_file ; 2 0 0 510.55 26.50 -2 0 0 495.15 26.60 4 0 0 5602.04 283.57 4 0 0 5271.67 283.57 -4 0 0 5272.37 283.57 -6 0 0 2.20 0.50 6 0 0 3.80 0.60 -6 0 0 3.30 0.80 6 0 0 2.60 0.50 8 0 0 2263.57 116.79 8 0 0 2238.48 116.79 -8 0 0 2136.69 116.89 -10 0 0 651.43 33.20 10 0 0 615.54 33.20 -10 0 0 601.44 33.40 10 0 0 627.74 33.10 -12 0 0 436.76 25.10 12 0 0 470.95 24.70 12 0 0 454.45 24.80 -12 0 0 485.25 24.70 -14 0 0 23.80 2.30 14 0 0 18.10 2.60 -16 0 0 49.50 3.50 16 0 0 37.80 3.80 -18 0 0 20.40 2.90 18 0 0 16.30 2.70 -20 0 0 2.80 2.10 20 0 0 -2.60 2.30 -22 0 0 12.90 2.90 22 0 0 9.30 3.20 -24 0 0 22.40 3.90 24 0 0 13.50 4.10 -3 -1 0 331.47 18.90 3 -1 0 414.56 18.80 -3 -1 0 328.97 18.80 3 1 0 337.77 18.80 3 1 0 332.07 18.80 -3 1 0 388.96 18.80 -5 -1 0 28.10 1.80 -5 -1 0 24.60 1.90 5 -1 0 31.90 1.80 5 -1 0 32.40 1.90 5 1 0 28.50 1.80 5 1 0 33.30 1.90 -5 1 0 30.40 1.80 -5 1 0 33.00 2.00 -7 -1 0 93.89 5.60 -7 -1 0 96.39 5.30 7 -1 0 100.09 5.40 7 -1 0 103.19 5.40 7 1 0 95.79 5.50 -7 1 0 96.89 5.40 -7 1 0 99.69 5.60 7 1 0 94.69 5.40 -9 -1 0 67.89 3.80 9 -1 0 64.89 4.00 -9 -1 0 65.29 4.40 -9 1 0 62.09 4.40 -9 1 0 68.79 3.90 9 1 0 68.09 4.00 9 1 0 66.09 3.90 11 -1 0 43.50 3.00 11 -1 0 43.80 3.10 -11 -1 0 43.60 2.80 -11 -1 0 41.30 3.90 -11 1 0 46.70 2.90 -11 1 0 47.20 4.10 11 1 0 39.90 3.00 11 1 0 44.70 3.00 -13 -1 0 51.99 3.50 13 -1 0 46.90 3.70 -13 1 0 44.20 5.20 13 1 0 53.29 3.70 -13 1 0 60.69 3.50 15 -1 0 33.30 3.10 -15 -1 0 31.10 2.70 15 1 0 24.00 3.20 -15 1 0 30.90 2.80 -17 -1 0 21.00 2.60 17 -1 0 19.60 2.50 -17 1 0 14.90 2.10 17 1 0 16.00 2.40 19 -1 0 0.80 2.20 -19 -1 0 0.90 2.00 19 1 0 3.70 2.30 -19 1 0 0.80 2.00 -21 -1 0 -2.80 2.30 21 -1 0 -4.70 2.60 21 1 0 -1.20 2.70 -21 1 0 -1.70 2.40 23 -1 0 -0.60 3.20 -23 -1 0 1.10 3.10 -23 1 0 -1.40 3.00 23 1 0 3.40 3.60 -25 -1 0 10.60 4.10 -25 1 0 11.40 3.90 0 -2 0 720.93 36.70 0 2 0 626.24 36.70 0 2 0 741.93 36.70 -2 -2 0 92.49 5.00 2 -2 0 86.99 4.90 2 -2 0 88.39 5.00 -2 -2 0 91.19 4.90 2 2 0 99.29 4.90 2 2 0 94.29 5.00 4 -2 0 1183.98 55.09 4 -2 0 1058.19 55.09 4 2 0 1007.30 54.99 -4 2 0 978.20 55.09 -4 2 0 987.10 55.09 6 -2 0 44.60 2.70 -6 -2 0 45.50 2.90 -6 -2 0 47.70 2.60 6 2 0 44.50 2.70 -6 2 0 45.40 3.00 6 2 0 43.70 2.60 -8 -2 0 392.06 20.60 -8 -2 0 361.96 20.80 8 -2 0 418.96 20.70 -8 2 0 379.26 20.90 -8 2 0 416.56 20.70 8 2 0 366.46 20.60 8 2 0 376.66 20.70 10 -2 0 1.10 0.90 -10 -2 0 1.20 1.60 10 -2 0 1.40 0.90 -10 -2 0 0.50 0.70 10 2 0 -0.60 0.80 -10 2 0 -0.30 0.70 10 2 0 0.60 0.90 -10 2 0 0.10 1.90 -12 -2 0 277.57 14.10 12 -2 0 256.47 14.10 -12 -2 0 238.18 14.60 12 2 0 261.37 14.20 -12 2 0 275.27 14.10 -12 2 0 243.88 14.60 -14 -2 0 30.00 2.60 14 -2 0 31.00 2.90 -14 2 0 34.20 2.60 14 2 0 30.70 3.00 -14 2 0 22.30 4.10 16 -2 0 1.70 1.70 -16 -2 0 1.80 1.40 -16 2 0 -0.20 1.40 16 2 0 1.90 1.70 18 -2 0 20.10 2.70 -18 -2 0 26.70 3.10 -18 2 0 22.00 3.10 18 2 0 20.60 2.80 20 -2 0 0.40 2.40 -20 -2 0 1.00 2.20 -20 2 0 -1.00 2.30 20 2 0 0.60 2.50 22 -2 0 1.90 3.00 -22 -2 0 -0.40 2.80 22 2 0 -1.10 3.10 -22 2 0 6.40 3.10 24 -2 0 4.00 3.60 -24 -2 0 2.80 3.50 24 2 0 4.50 3.90 -24 2 0 2.50 3.70 1 -3 0 128.99 7.10 1 -3 0 125.09 7.20 -1 -3 0 127.89 7.20 -1 -3 0 135.39 7.20 1 -3 0 151.58 7.20 1 3 0 139.89 7.20 1 3 0 131.69 7.20 -1 3 0 142.09 7.20 3 -3 0 407.06 22.10 3 -3 0 399.36 22.10 -3 -3 0 420.36 22.10 -3 -3 0 425.06 22.20 3 -3 0 397.96 22.10 3 3 0 415.06 22.10 3 3 0 400.16 22.20 -3 3 0 481.15 22.20 -5 -3 0 62.79 3.90 5 -3 0 76.49 4.00 5 -3 0 68.29 4.00 -5 -3 0 70.29 4.10 -5 3 0 77.89 4.30 5 3 0 70.69 4.00 -5 3 0 68.89 3.90 -7 -3 0 856.11 48.70 7 -3 0 1009.00 48.60 -7 -3 0 868.61 48.50 7 -3 0 954.40 48.60 -7 3 0 907.61 48.70 7 3 0 906.31 48.60 -7 3 0 956.70 48.60 7 3 0 883.41 48.50 -9 -3 0 152.28 8.30 -9 -3 0 139.89 8.60 9 -3 0 160.38 8.30 9 -3 0 161.68 8.40 9 3 0 144.39 8.40 -9 3 0 152.98 8.90 9 3 0 136.59 8.30 -9 3 0 164.08 8.30 -11 -3 0 0.10 0.80 -11 -3 0 -1.30 1.80 11 -3 0 1.00 1.00 11 -3 0 0.40 1.20 -11 3 0 1.90 0.90 -11 3 0 -2.90 2.30 11 3 0 1.00 1.10 11 3 0 0.60 1.00 13 -3 0 153.88 8.40 -13 -3 0 148.69 8.30 13 3 0 147.69 8.60 -13 3 0 145.59 9.80 15 -3 0 45.00 3.80 -15 -3 0 46.20 3.50 15 3 0 46.70 3.80 -15 3 0 46.70 3.60 -17 -3 0 6.30 1.70 17 -3 0 3.40 1.90 -17 3 0 4.00 1.80 17 3 0 2.60 2.00 -19 -3 0 26.10 3.60 19 -3 0 30.00 4.20 -19 3 0 31.10 4.20 19 3 0 32.60 4.30 -21 -3 0 29.40 3.40 21 -3 0 37.10 4.90 21 3 0 33.40 4.00 -21 3 0 28.00 3.70 23 -3 0 4.70 3.40 -23 -3 0 9.70 3.50 -23 3 0 0.10 3.40 23 3 0 3.70 3.50 0 -4 0 8918.71 443.36 0 4 0 7916.81 443.36 2 -4 0 985.00 45.40 -2 -4 0 843.82 45.30 2 -4 0 817.62 45.30 -2 -4 0 822.62 45.30 2 4 0 868.41 45.30 2 4 0 839.52 45.30 -2 4 0 831.92 45.30 4 -4 0 4350.96 232.78 4 -4 0 4574.14 232.68 -4 4 0 4533.05 232.78 4 4 0 4392.96 232.68 4 4 0 4231.28 232.78 -6 -4 0 2.40 0.90 -6 -4 0 0.60 0.50 6 -4 0 1.00 0.70 6 -4 0 0.60 0.70 -6 4 0 0.80 0.60 6 4 0 0.50 0.60 6 4 0 0.50 0.60 8 -4 0 530.75 28.70 -8 -4 0 525.05 28.70 -8 -4 0 529.85 28.90 8 -4 0 583.54 28.80 8 4 0 514.25 28.70 8 4 0 539.75 28.80 -8 4 0 506.95 29.00 -8 4 0 591.74 28.80 -10 -4 0 70.69 4.10 -10 -4 0 60.29 4.90 10 -4 0 80.09 4.40 10 -4 0 69.89 4.20 10 4 0 72.59 4.30 10 4 0 66.29 4.20 -10 4 0 56.59 5.50 -10 4 0 77.69 4.30 -12 -4 0 445.86 24.70 12 -4 0 475.15 24.80 12 4 0 475.85 24.90 -12 4 0 494.45 24.80 -12 4 0 419.16 25.40 14 -4 0 0.90 1.30 -14 -4 0 1.20 1.20 -14 4 0 5.40 4.20 -14 4 0 1.70 1.40 14 4 0 -0.90 1.40 16 -4 0 42.10 3.90 -16 -4 0 43.40 3.80 -16 4 0 49.00 4.00 16 4 0 54.09 4.10 18 -4 0 4.40 2.10 -18 -4 0 5.50 2.00 18 4 0 8.50 2.30 -18 4 0 3.60 2.10 20 -4 0 137.49 8.30 -20 -4 0 121.19 8.10 20 4 0 120.69 8.60 -20 4 0 133.69 8.30 22 -4 0 18.00 3.30 -22 -4 0 24.50 3.60 22 4 0 24.40 4.00 -22 4 0 20.30 3.70 -24 -4 0 24.70 4.30 24 4 0 35.00 4.90 -24 4 0 24.10 4.30 -1 -5 0 1831.52 105.79 1 -5 0 1800.12 105.69 -1 5 0 2347.57 105.79 1 5 0 2205.78 105.79 1 5 0 2024.20 105.69 -1 5 0 1827.82 105.69 -3 -5 0 800.52 42.50 3 -5 0 829.02 42.50 3 -5 0 760.02 42.50 -3 -5 0 789.12 42.50 -3 5 0 783.22 42.50 3 5 0 821.12 42.50 3 5 0 816.12 42.50 -3 5 0 831.02 42.50 -5 -5 0 628.74 34.00 5 -5 0 670.83 33.80 5 -5 0 593.84 33.90 5 -5 0 707.13 33.90 -5 -5 0 598.54 33.90 5 -5 0 702.03 34.00 5 5 0 636.44 34.00 5 5 0 621.24 33.90 -5 5 0 603.34 33.90 7 -5 0 711.53 39.70 -7 -5 0 733.03 39.90 -7 -5 0 751.42 39.70 7 -5 0 789.62 39.80 7 -5 0 782.32 39.70 7 5 0 753.12 39.80 -7 5 0 765.22 39.80 7 5 0 712.43 39.70 -9 -5 0 80.69 5.00 9 -5 0 82.89 4.60 9 -5 0 72.69 4.40 -9 -5 0 77.89 4.30 -9 5 0 76.59 4.50 -9 5 0 57.29 5.80 9 5 0 69.59 4.50 9 5 0 73.99 4.40 11 -5 0 62.59 4.00 -11 -5 0 62.69 3.90 11 5 0 68.59 4.20 -11 5 0 68.59 4.20 -13 -5 0 192.68 10.50 13 -5 0 189.58 10.50 -13 5 0 187.08 10.60 13 5 0 188.48 10.70 15 -5 0 11.20 1.90 -15 -5 0 19.10 2.40 -15 5 0 16.50 2.10 15 5 0 14.50 2.20 -15 5 0 16.40 5.70 17 -5 0 9.50 2.10 -17 -5 0 12.90 2.10 17 5 0 12.90 2.40 -17 5 0 14.20 2.40 -19 -5 0 4.00 2.30 19 -5 0 4.50 2.20 -19 5 0 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342.87 18.20 12 -6 0 353.16 18.20 12 6 0 338.57 18.40 -12 6 0 363.66 18.40 -12 6 0 290.87 19.60 14 -6 0 150.58 9.20 -14 -6 0 147.89 8.90 14 -6 0 170.48 8.90 14 6 0 170.58 9.20 -14 6 0 160.68 9.10 -14 6 0 140.69 12.40 16 -6 0 101.69 6.60 -16 -6 0 103.09 6.50 -16 6 0 110.59 7.00 16 6 0 115.79 6.90 18 -6 0 3.10 2.00 -18 -6 0 -0.10 1.80 18 6 0 1.10 2.30 -18 6 0 2.20 2.30 -20 -6 0 35.00 5.00 20 -6 0 44.90 4.80 -20 6 0 41.60 5.00 20 6 0 47.90 5.40 -22 -6 0 1.70 3.20 -22 6 0 9.10 3.60 22 6 0 8.80 3.60 -24 -6 0 33.20 4.70 -24 6 0 21.70 4.50 -1 -7 0 6.90 0.80 1 -7 0 5.90 0.80 1 -7 0 8.20 0.80 -1 -7 0 8.10 1.00 -1 7 0 4.70 0.70 1 7 0 6.40 0.80 -1 7 0 6.60 0.60 1 7 0 8.80 1.00 3 -7 0 57.59 3.50 -3 -7 0 64.99 3.60 -3 -7 0 59.49 3.50 3 -7 0 64.49 3.70 -3 7 0 59.89 3.50 3 7 0 63.79 3.50 3 7 0 57.79 3.50 -5 -7 0 455.05 23.90 -5 -7 0 442.36 23.80 5 -7 0 466.75 24.00 5 -7 0 447.96 23.80 5 7 0 458.05 23.80 -5 7 0 437.36 23.90 5 7 0 428.16 23.80 -7 -7 0 8.20 1.60 7 -7 0 8.30 1.20 -7 -7 0 8.90 1.30 7 -7 0 8.10 1.60 7 -7 0 7.70 1.10 7 -7 0 8.80 1.00 7 7 0 8.80 1.20 7 7 0 8.30 1.10 -7 7 0 10.00 1.20 9 -7 0 4.00 1.00 9 -7 0 2.20 0.80 9 -7 0 4.30 0.90 -9 -7 0 3.00 1.90 -9 -7 0 2.80 0.90 9 7 0 3.40 1.20 -9 7 0 3.20 1.10 -11 -7 0 109.29 6.20 11 -7 0 106.59 6.30 11 -7 0 108.39 6.10 -11 7 0 105.29 6.40 11 7 0 112.69 6.50 -13 -7 0 113.59 6.50 13 -7 0 109.09 6.30 13 -7 0 112.09 6.80 -13 7 0 105.19 6.60 13 7 0 109.99 6.70 -15 -7 0 43.10 3.40 15 -7 0 46.40 3.40 -15 7 0 37.90 3.80 15 7 0 41.50 4.00 -17 -7 0 16.30 2.20 17 -7 0 10.40 2.00 17 7 0 9.70 2.50 -17 7 0 10.30 2.40 -19 -7 0 95.19 6.30 -19 7 0 69.69 6.50 19 7 0 86.19 6.60 -21 -7 0 84.49 7.00 -21 7 0 85.19 6.90 21 7 0 77.29 7.30 -23 -7 0 32.50 4.40 23 7 0 40.10 5.00 -23 7 0 24.00 4.40 0 -8 0 1010.70 52.99 0 -8 0 1028.20 52.99 0 8 0 984.10 52.99 0 8 0 988.60 52.89 2 -8 0 316.47 17.10 2 -8 0 311.77 17.00 2 -8 0 305.87 16.80 -2 -8 0 339.97 17.00 -2 -8 0 314.47 17.00 -2 8 0 329.97 17.00 2 8 0 317.47 16.90 2 8 0 309.77 17.00 4 -8 0 704.23 38.00 -4 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511.55 26.60 3 -9 0 506.35 26.60 -3 -9 0 486.85 26.60 3 -9 0 477.15 26.70 3 9 0 490.05 26.60 3 9 0 507.95 26.50 -3 9 0 518.25 26.60 5 -9 0 8.40 1.20 5 -9 0 10.00 1.70 -5 -9 0 10.90 1.60 -5 -9 0 6.40 1.00 -5 9 0 7.20 1.20 5 9 0 8.60 1.40 5 9 0 8.50 1.20 -7 -9 0 -0.20 1.80 -7 -9 0 1.60 0.90 7 -9 0 1.90 0.80 -7 9 0 1.90 1.00 7 9 0 1.20 1.00 9 -9 0 8.40 1.00 -9 -9 0 9.30 1.40 9 -9 0 7.80 1.00 9 -9 0 5.10 1.10 -9 9 0 11.30 1.50 9 9 0 10.00 1.50 11 -9 0 2.20 0.90 -11 -9 0 2.60 1.20 11 -9 0 2.00 1.10 11 9 0 0.80 1.50 -11 9 0 2.10 1.30 -13 -9 0 11.00 1.80 13 -9 0 14.50 1.70 13 9 0 15.30 2.10 -13 9 0 10.60 1.80 -15 -9 0 -1.00 1.60 15 -9 0 1.20 1.50 15 9 0 -1.20 2.00 -15 9 0 0.70 1.90 17 -9 0 -0.10 1.90 -17 -9 0 0.20 1.90 -17 9 0 0.50 2.30 17 9 0 -0.20 2.40 -19 -9 0 13.90 2.70 -19 9 0 8.40 3.00 19 9 0 7.80 3.10 -21 -9 0 21.90 3.70 21 9 0 17.80 3.90 -21 9 0 15.30 3.70 0 -10 0 83.29 4.80 0 -10 0 84.29 4.80 0 10 0 78.59 4.60 0 10 0 89.49 5.00 -2 -10 0 224.18 12.50 2 -10 0 232.18 12.30 2 -10 0 230.18 12.50 -2 -10 0 233.48 12.50 -2 10 0 237.48 12.30 2 10 0 228.78 12.40 -4 -10 0 51.09 3.20 -4 -10 0 48.90 3.60 4 -10 0 52.19 3.10 4 10 0 49.70 3.10 -6 -10 0 55.99 3.50 -6 -10 0 53.19 4.20 6 -10 0 54.69 3.40 6 10 0 55.49 3.50 8 -10 0 141.79 7.90 -8 -10 0 144.79 7.90 -8 10 0 134.19 8.00 8 10 0 145.29 8.00 -10 -10 0 13.50 2.10 10 -10 0 15.10 2.00 -10 10 0 18.80 2.20 10 10 0 18.70 2.50 -12 -10 0 55.09 4.20 12 -10 0 69.39 4.10 -12 10 0 56.59 4.30 12 10 0 61.19 4.50 -14 -10 0 3.60 1.70 14 -10 0 7.00 1.60 14 10 0 6.10 2.00 -14 10 0 4.30 1.90 -16 -10 0 58.79 4.50 16 -10 0 46.60 4.00 -16 10 0 54.79 4.90 16 10 0 58.39 4.90 18 -10 0 15.80 2.50 -18 10 0 16.90 3.10 20 -10 0 16.30 2.80 -20 -10 0 24.00 3.50 20 10 0 18.80 3.90 -20 10 0 15.20 3.70 1 -11 0 12.20 1.50 -1 -11 0 13.30 2.00 1 -11 0 12.10 1.50 -1 -11 0 10.20 1.50 -1 11 0 9.80 1.10 1 11 0 9.10 1.20 3 -11 0 0.70 0.80 -3 -11 0 0.30 0.80 -3 -11 0 0.30 1.40 3 11 0 -0.30 0.80 5 -11 0 61.59 4.10 -5 -11 0 69.39 4.20 -5 -11 0 72.39 4.80 5 11 0 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2.10 -10 -2 -8 -0.20 2.40 10 -2 8 -1.10 2.10 -10 2 -8 2.10 2.60 10 2 8 -1.40 2.20 -12 -2 -8 9.10 3.10 12 -2 8 4.10 2.60 12 2 8 6.60 2.90 -12 2 -8 7.30 3.20 -14 -2 -8 5.70 4.00 14 -2 8 4.60 3.10 -14 2 -8 9.40 4.10 14 2 8 7.60 3.50 -29 -3 8 36.90 6.10 29 -3 -8 55.09 7.20 29 3 -8 55.19 6.70 -29 3 8 46.30 5.20 27 -3 -8 20.50 5.70 -27 -3 8 14.70 3.00 27 3 -8 18.00 4.90 -27 3 8 12.70 3.30 25 -3 -8 55.29 8.80 -25 -3 8 45.90 4.70 -25 3 8 59.49 5.10 25 3 -8 44.20 5.70 -23 -3 8 4.10 2.00 23 -3 -8 6.50 4.80 -23 3 8 0.20 2.00 23 3 -8 5.90 3.70 -21 -3 8 133.89 7.90 21 -3 -8 147.59 11.90 -21 3 8 132.79 8.00 21 3 -8 135.59 10.00 19 -3 -8 55.09 9.00 -19 -3 8 42.90 3.50 -19 3 8 50.39 4.00 -19 3 8 54.99 3.60 19 3 -8 46.90 6.90 -17 -3 8 467.75 25.00 17 -3 -8 482.15 25.10 17 -3 -8 414.36 27.00 17 3 -8 466.55 26.60 -17 3 8 484.65 25.40 17 3 -8 483.15 25.00 -17 3 8 471.75 25.00 -15 -3 8 15.60 1.70 -15 -3 8 17.70 2.40 15 -3 -8 18.40 1.50 15 -3 -8 13.70 2.10 -15 3 8 15.10 1.80 -15 3 8 15.70 2.40 15 3 -8 17.70 1.70 15 3 -8 23.30 4.90 13 -3 -8 1023.90 53.59 -13 -3 8 996.90 53.49 13 -3 -8 1065.89 53.49 -13 -3 8 890.41 53.79 13 3 -8 1071.59 53.49 -13 3 8 1054.19 53.59 -13 3 8 988.80 53.89 -11 -3 8 46.00 2.80 11 -3 -8 46.70 2.90 -11 -3 8 41.70 3.40 11 -3 -8 52.09 2.70 11 3 -8 47.20 2.70 -11 3 8 54.19 3.50 -9 -3 8 242.58 12.10 9 -3 -8 204.88 11.70 9 -3 -8 224.58 11.70 -9 3 8 220.08 12.10 9 3 -8 205.78 12.10 7 -3 -8 73.39 4.30 -7 -3 8 77.99 4.70 7 -3 -8 76.09 4.20 -7 3 8 79.89 4.20 7 3 -8 72.49 4.70 -7 3 8 81.29 4.70 -5 -3 8 160.88 8.80 -5 -3 8 156.28 8.70 5 -3 -8 166.38 8.80 -5 -3 8 169.48 9.20 -5 3 8 169.88 8.80 5 3 -8 165.38 9.20 -5 3 8 165.28 9.20 -3 -3 8 97.99 5.30 3 -3 -8 92.69 5.40 -3 -3 8 99.59 5.40 -3 -3 8 101.09 5.70 3 3 -8 99.79 5.70 -3 3 8 96.19 5.40 -3 3 8 100.49 5.80 3 3 -8 97.69 5.40 1 -3 -8 143.09 8.50 -1 -3 8 160.78 8.80 -1 -3 8 148.49 8.50 1 3 -8 165.28 8.70 1 3 -8 155.98 8.60 -1 3 8 166.48 8.50 -1 3 8 153.98 8.80 1 -3 8 10.90 1.60 1 -3 8 10.20 1.50 -1 -3 -8 10.50 1.40 1 3 8 9.30 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-4 4 8 31.70 2.10 -2 -4 8 88.89 4.80 2 -4 -8 87.29 4.90 -2 -4 8 79.39 5.00 -2 -4 8 95.09 5.20 -2 4 8 94.59 4.90 2 4 -8 82.19 4.90 -2 4 8 86.19 5.30 2 4 -8 81.79 5.20 0 -4 8 38.60 2.40 0 -4 -8 36.80 2.60 0 -4 8 37.50 2.80 0 -4 8 33.30 2.90 0 4 -8 31.60 2.90 0 4 8 34.60 2.60 0 4 -8 38.50 2.70 0 4 8 38.30 3.00 2 -4 8 29.80 2.80 -2 -4 -8 26.40 2.60 2 4 8 32.80 2.90 2 4 8 28.60 2.60 -2 4 -8 33.50 2.70 -4 -4 -8 35.40 3.10 4 -4 8 36.20 3.20 -4 4 -8 39.50 3.40 4 4 8 40.60 3.50 6 -4 8 1.00 1.60 -6 -4 -8 0.50 1.80 6 4 8 -1.00 1.80 -6 4 -8 -1.20 1.80 -8 -4 -8 30.10 3.80 8 -4 8 20.10 3.40 8 4 8 21.70 2.90 -8 4 -8 24.60 3.10 -10 -4 -8 18.00 3.00 10 -4 8 12.50 2.40 10 4 8 20.00 3.10 -10 4 -8 17.00 3.30 -12 -4 -8 7.00 3.20 -12 4 -8 7.60 3.70 12 4 8 8.70 3.20 27 -5 -8 4.00 5.90 -27 -5 8 5.30 3.10 -27 5 8 9.70 3.30 27 5 -8 7.40 4.70 -25 -5 8 6.00 2.50 25 -5 -8 6.90 5.60 25 5 -8 4.80 3.90 -25 5 8 2.00 2.60 -23 -5 8 20.80 2.70 23 -5 -8 26.70 6.10 -23 5 8 24.90 3.70 23 5 -8 26.50 4.50 -21 -5 8 141.59 8.60 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8 10.00 1.60 10 6 -8 10.10 2.00 10 6 -8 11.20 1.30 8 -6 -8 49.60 3.40 -8 -6 8 48.40 3.00 -8 -6 8 57.09 3.60 -8 -6 8 55.39 3.30 8 -6 -8 49.10 3.10 -8 6 8 50.39 3.60 -8 6 8 54.99 3.20 8 6 -8 50.29 3.70 8 6 -8 56.99 3.10 -6 -6 8 20.60 2.00 6 -6 -8 20.70 1.70 -6 -6 8 20.60 2.20 -6 -6 8 20.90 1.50 -6 6 8 22.70 1.80 -6 6 8 20.80 2.20 6 6 -8 18.50 2.40 -4 -6 8 38.60 2.80 -4 -6 8 36.50 2.30 -4 -6 8 37.30 2.80 4 -6 -8 34.90 2.40 4 6 -8 33.70 3.00 -4 6 8 38.60 2.40 -4 6 8 34.60 2.90 -2 -6 8 167.98 9.10 -2 -6 8 165.98 8.90 2 -6 -8 160.58 9.00 -2 -6 8 152.48 9.10 -2 6 8 164.58 9.30 -2 6 8 166.28 8.90 2 6 -8 168.18 9.10 0 -6 -8 4.50 1.20 0 -6 8 4.80 1.00 0 -6 8 5.90 1.30 0 6 -8 5.90 1.20 0 6 -8 3.90 2.40 0 6 8 6.10 1.20 0 6 8 3.60 1.50 2 -6 8 1.20 1.00 2 -6 8 0.40 1.40 -2 -6 -8 1.20 1.30 2 6 8 1.40 1.60 -2 6 -8 1.40 1.30 -4 -6 -8 73.69 5.00 4 -6 8 73.19 4.70 4 -6 8 85.09 5.00 4 6 8 79.59 5.40 -4 6 -8 72.69 5.10 6 -6 8 53.79 4.10 -6 -6 -8 53.89 4.30 6 6 8 53.19 4.60 -6 6 -8 49.99 4.60 -8 -6 -8 47.60 4.70 8 6 8 49.10 5.00 -8 6 -8 44.50 5.00 -10 -6 -8 12.40 3.10 -10 6 -8 8.00 3.10 10 6 8 10.70 3.00 -12 -6 -8 3.90 3.40 -12 6 -8 0.90 3.80 12 6 8 1.90 3.40 -27 -7 8 4.00 3.50 27 -7 -8 5.10 2.80 27 -7 -8 0.00 6.00 -27 7 8 4.70 3.40 27 7 -8 14.00 4.80 25 -7 -8 44.50 7.10 -25 -7 8 42.00 5.00 25 -7 -8 48.30 4.60 25 7 -8 47.70 7.50 -25 7 8 38.00 5.20 -23 -7 8 0.00 2.30 23 -7 -8 -0.70 6.10 23 -7 -8 -0.50 1.90 -23 7 8 0.70 2.40 23 7 -8 2.60 3.50 21 -7 -8 79.09 11.80 21 -7 -8 99.69 5.80 -21 -7 8 93.89 6.00 -21 7 8 84.89 6.10 21 7 -8 90.59 7.70 19 -7 -8 0.50 6.60 19 -7 -8 3.10 1.50 -19 -7 8 8.20 1.60 -19 7 8 7.20 2.20 -19 7 8 5.30 1.70 19 7 -8 7.10 3.40 -17 -7 8 155.18 9.20 17 -7 -8 168.18 9.20 -17 7 8 150.48 9.60 17 7 -8 190.08 11.00 -17 7 8 168.68 9.30 15 -7 -8 46.10 3.30 15 -7 -8 50.99 4.10 -15 -7 8 57.99 3.30 15 7 -8 56.79 6.20 -15 7 8 47.40 4.00 -13 -7 8 135.79 7.50 13 -7 -8 139.49 7.50 13 -7 -8 130.39 7.90 -13 7 8 132.29 8.00 13 7 -8 145.69 9.80 11 -7 -8 10.50 1.70 -11 -7 8 10.60 1.40 11 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60.59 9.00 -17 9 13 17.60 3.60 17 9 -13 2.00 7.80 -15 -9 13 1.00 3.00 -15 9 13 0.40 3.10 15 9 -13 -9.70 9.00 -13 -9 13 -1.80 2.80 13 9 -13 6.70 14.30 -13 9 13 2.20 3.00 -11 9 13 5.40 3.10 -9 9 13 -1.10 2.80 -7 9 13 0.90 3.10 -5 9 13 7.60 3.30 -3 9 13 2.60 3.40 -22 10 13 36.20 5.10 22 10 -13 39.80 7.30 -20 10 13 22.10 4.50 20 10 -13 20.10 7.20 18 10 -13 25.90 7.70 -18 10 13 43.60 6.30 -16 10 13 17.30 3.80 -14 10 13 6.30 3.20 -12 10 13 1.20 3.10 -10 10 13 0.70 3.10 -8 10 13 0.50 3.20 -6 10 13 12.50 3.60 -4 10 13 8.60 3.70 -19 11 13 5.50 4.00 -17 11 13 6.70 3.80 -15 11 13 20.80 4.10 -13 11 13 3.60 3.30 -11 11 13 0.40 3.30 -9 11 13 -0.20 3.30 -7 11 13 0.70 3.40 -5 11 13 -2.50 3.40 -16 12 13 -0.40 3.70 -14 12 13 5.40 3.60 -12 12 13 2.80 3.60 -10 12 13 67.69 7.10 -8 12 13 3.90 3.70 26 0 -14 0.90 8.60 -24 0 14 176.48 11.50 22 0 -14 2.90 9.60 -22 0 14 2.00 3.00 -20 0 14 150.08 9.90 -18 0 14 2.80 2.80 -16 0 14 158.18 10.00 -14 0 14 246.18 14.40 -12 0 14 153.98 9.80 -10 0 14 43.90 4.90 -8 0 14 56.49 5.70 -6 0 14 13.90 3.10 -4 0 14 34.70 5.30 -2 0 14 43.40 6.00 0 0 14 -1.00 3.50 27 -1 -14 19.40 9.70 -25 -1 14 47.00 6.50 25 -1 -14 18.20 9.70 -25 1 14 43.30 6.30 25 1 -14 23.90 9.50 -23 -1 14 41.50 5.80 23 -1 -14 11.70 9.80 -23 1 14 36.30 5.80 23 1 -14 15.70 9.50 -21 -1 14 85.29 7.00 -21 1 14 74.29 6.80 -19 -1 14 2.20 2.90 -19 1 14 2.90 2.80 -17 -1 14 83.39 6.70 -17 1 14 80.09 6.60 -15 -1 14 120.19 8.40 -15 1 14 129.99 8.50 -13 -1 14 149.69 9.20 -13 1 14 133.29 9.10 -11 -1 14 11.70 2.80 -11 1 14 9.20 2.80 -9 -1 14 49.10 5.10 -9 1 14 51.19 5.20 -7 -1 14 1.60 2.80 -7 1 14 6.70 2.80 -5 -1 14 16.80 3.30 -5 1 14 14.20 3.20 -3 -1 14 2.30 3.10 -3 1 14 2.20 3.00 -1 -1 14 3.40 3.40 -1 1 14 1.90 3.40 26 -2 -14 -9.00 9.30 26 2 -14 -5.50 8.60 -26 2 14 2.80 3.80 24 -2 -14 -9.80 9.70 -24 -2 14 12.00 3.60 24 2 -14 1.40 8.90 -24 2 14 1.70 3.50 -22 -2 14 20.80 3.80 -22 2 14 24.40 3.80 22 2 -14 8.50 9.40 -20 -2 14 40.70 5.60 -20 2 14 33.50 5.20 -18 -2 14 10.00 3.00 -18 2 14 1.80 2.90 -16 -2 14 23.90 3.50 -16 2 14 23.70 3.50 -14 -2 14 7.80 2.90 -14 2 14 12.20 3.00 -12 -2 14 3.40 2.60 -12 2 14 0.70 2.60 -10 -2 14 1.00 2.60 -10 2 14 -1.90 2.50 -8 -2 14 1.80 2.60 -8 2 14 4.00 2.80 -6 -2 14 8.10 3.00 -6 2 14 8.40 3.00 -4 -2 14 7.60 3.00 -4 2 14 4.80 3.00 -2 -2 14 34.30 5.60 -2 2 14 37.10 5.90 25 -3 -14 31.40 10.40 25 3 -14 21.20 9.00 -23 -3 14 0.40 3.30 -23 3 14 3.40 3.30 23 3 -14 3.20 8.70 -21 -3 14 116.59 8.40 -21 3 14 97.59 8.10 -19 -3 14 4.50 3.00 -19 3 14 4.50 3.00 -17 -3 14 22.60 3.70 -17 3 14 35.00 4.90 -15 -3 14 19.60 3.20 -15 3 14 11.60 3.10 -13 -3 14 43.20 5.00 -13 3 14 37.50 4.90 -11 -3 14 64.39 5.80 -11 3 14 75.59 6.10 -9 -3 14 37.60 4.90 -9 3 14 33.50 4.90 -7 -3 14 6.40 2.80 -7 3 14 6.70 2.90 -5 -3 14 5.60 3.00 -5 3 14 5.70 3.00 -3 -3 14 11.20 3.40 -3 3 14 13.10 3.30 -1 -3 14 10.00 3.60 -1 3 14 5.90 3.60 26 -4 -14 -2.80 10.10 -26 4 14 2.50 4.00 24 -4 -14 9.80 10.50 -24 4 14 49.60 6.40 24 4 -14 30.60 9.30 -22 -4 14 24.20 4.10 22 4 -14 16.30 9.10 -22 4 14 32.70 4.30 -20 -4 14 82.29 7.10 -20 4 14 72.19 6.90 -18 -4 14 21.60 3.60 -18 4 14 26.10 3.80 -16 -4 14 52.79 5.80 -16 4 14 45.90 5.30 -14 -4 14 100.79 7.40 -14 4 14 103.19 7.60 -12 -4 14 96.49 7.30 -12 4 14 107.39 7.50 -10 -4 14 24.70 3.50 -10 4 14 31.90 4.70 -8 -4 14 14.20 3.20 -8 4 14 11.90 3.20 -6 -4 14 4.70 2.90 -6 4 14 -0.10 2.80 -4 -4 14 15.50 3.50 -4 4 14 20.90 3.60 -2 -4 14 -1.30 3.20 -2 4 14 0.00 3.40 25 -5 -14 0.20 10.30 25 5 -14 9.50 8.50 -25 5 14 16.80 4.30 -23 5 14 13.10 3.80 23 5 -14 8.30 8.70 -21 -5 14 37.40 4.50 -21 5 14 26.50 4.20 21 5 -14 22.10 9.20 -19 -5 14 22.00 3.80 19 5 -14 5.60 9.20 -19 5 14 21.90 3.80 -17 -5 14 47.80 5.40 -17 5 14 43.50 5.70 -15 -5 14 11.70 3.20 -15 5 14 17.10 3.40 -13 -5 14 172.28 10.80 -13 5 14 175.88 10.90 -11 -5 14 6.50 2.90 -11 5 14 0.40 2.90 -9 -5 14 15.20 3.10 -9 5 14 14.00 3.30 -7 -5 14 4.80 2.90 -7 5 14 2.80 2.80 -5 -5 14 12.50 3.20 -5 5 14 10.90 3.40 -3 5 14 0.40 3.10 -24 6 14 0.80 4.10 24 6 -14 6.60 8.50 -22 6 14 0.70 3.60 22 6 -14 -6.50 8.30 -20 -6 14 -1.60 3.40 20 6 -14 -8.50 9.30 -20 6 14 -1.50 3.30 -18 -6 14 10.30 3.40 18 6 -14 9.70 9.70 -18 6 14 5.10 3.30 -16 -6 14 -0.10 2.90 -16 6 14 1.50 3.10 -14 -6 14 14.70 3.40 -14 6 14 16.00 3.30 -12 -6 14 6.50 3.00 -12 6 14 10.60 3.20 -10 -6 14 1.80 2.80 -10 6 14 3.00 2.90 -8 -6 14 3.80 3.00 -8 6 14 2.50 3.10 -6 -6 14 3.10 3.00 -6 6 14 7.20 3.30 -4 6 14 2.80 3.30 -2 6 14 5.80 3.80 23 7 -14 -3.50 8.20 -23 7 14 0.40 4.00 21 7 -14 28.40 9.30 -21 7 14 43.60 5.00 -19 -7 14 0.30 3.50 -19 7 14 2.10 3.50 19 7 -14 -17.20 9.00 -17 -7 14 14.50 3.70 17 7 -14 8.00 10.20 -17 7 14 17.10 3.60 -15 -7 14 0.30 2.90 -15 7 14 2.20 3.20 -13 -7 14 10.80 3.30 -13 7 14 6.50 3.10 -11 -7 14 1.00 3.10 -11 7 14 -0.30 3.00 -9 -7 14 27.90 3.80 -9 7 14 37.10 5.30 -7 7 14 1.80 3.10 -5 7 14 8.60 3.60 -3 7 14 7.90 3.70 22 8 -14 -4.00 8.00 -22 8 14 -0.30 3.90 20 8 -14 45.50 9.60 -20 8 14 55.59 7.10 -18 -8 14 41.00 4.80 -18 8 14 40.70 6.30 18 8 -14 23.30 9.80 -16 -8 14 0.90 3.50 -16 8 14 0.80 3.40 16 8 -14 17.60 10.50 -14 -8 14 1.00 3.10 -14 8 14 -0.30 3.20 -12 -8 14 14.30 3.30 -12 8 14 11.00 3.60 -10 8 14 14.10 3.70 -8 8 14 0.60 3.30 -6 8 14 -0.60 3.30 -4 8 14 1.60 3.50 21 9 -14 1.90 8.20 -21 9 14 3.70 4.00 19 9 -14 15.20 8.80 -19 9 14 14.50 4.20 -17 -9 14 9.20 3.70 -17 9 14 11.60 3.90 17 9 -14 10.10 9.60 -15 -9 14 0.90 3.40 -15 9 14 1.80 3.50 -13 9 14 15.70 3.80 -11 9 14 15.20 3.80 -9 9 14 0.70 3.50 -7 9 14 8.20 3.50 -18 10 14 10.80 4.00 -16 10 14 3.70 3.80 -14 10 14 2.60 3.60 -12 10 14 8.00 3.80 -10 10 14 3.80 3.60 -8 10 14 31.30 4.50 -15 11 14 3.10 3.70 -13 11 14 2.80 3.90 24 0 -15 4.00 10.70 -24 0 15 2.60 3.60 -22 0 15 2.30 3.60 -20 0 15 3.70 3.40 -18 0 15 -2.00 3.00 -16 0 15 -1.90 3.10 -14 0 15 -1.90 3.10 -12 0 15 0.30 3.00 -10 0 15 -3.70 2.90 -8 0 15 3.00 3.20 -6 0 15 -0.70 3.30 -4 0 15 -0.10 3.60 -25 -1 15 9.30 4.00 25 -1 -15 13.30 10.90 -25 1 15 5.90 4.00 25 1 -15 15.30 10.20 -23 -1 15 0.20 3.50 23 1 -15 3.70 10.00 -23 1 15 -0.40 3.50 -21 -1 15 66.49 7.00 -21 1 15 62.19 7.00 -19 -1 15 82.19 7.10 -19 1 15 73.39 7.20 -17 -1 15 8.00 3.40 -17 1 15 3.90 3.20 -15 -1 15 12.00 3.40 -15 1 15 12.90 3.40 -13 -1 15 12.30 3.40 -13 1 15 11.90 3.40 -11 -1 15 32.90 5.40 -11 1 15 45.30 5.40 -9 -1 15 9.20 3.30 -9 1 15 13.30 3.50 -7 -1 15 14.50 3.70 -7 1 15 20.20 3.80 -5 -1 15 46.90 6.40 -5 1 15 33.80 4.60 24 -2 -15 9.60 11.00 -24 -2 15 36.00 4.90 24 2 -15 29.10 10.40 -24 2 15 41.80 6.30 -22 -2 15 41.30 6.60 22 2 -15 31.60 10.70 -22 2 15 39.50 6.60 -20 -2 15 95.79 7.90 -20 2 15 101.49 8.20 -18 -2 15 93.69 7.60 -18 2 15 87.69 7.50 -16 -2 15 57.79 6.40 -16 2 15 51.49 6.10 -14 -2 15 -2.30 3.10 -14 2 15 -0.30 3.00 -12 -2 15 84.49 7.00 -12 2 15 68.29 6.60 -10 -2 15 16.00 3.60 -10 2 15 20.10 3.70 -8 -2 15 23.70 4.00 -8 2 15 26.80 3.90 -6 -2 15 3.90 3.50 -6 2 15 2.70 3.20 -4 -2 15 1.80 3.60 -4 2 15 0.70 3.60 -23 -3 15 53.99 7.30 23 3 -15 27.20 10.80 -23 3 15 46.60 6.70 -21 -3 15 15.50 3.90 21 3 -15 -6.90 10.30 -21 3 15 11.50 3.70 -19 -3 15 148.89 10.20 -19 3 15 144.69 10.20 -17 -3 15 45.60 6.10 -17 3 15 44.70 5.90 -15 -3 15 4.90 3.40 -15 3 15 9.20 3.20 -13 -3 15 -0.80 3.10 -13 3 15 0.30 3.00 -11 -3 15 47.40 5.80 -11 3 15 44.50 5.80 -9 -3 15 8.20 3.30 -9 3 15 4.90 3.20 -7 -3 15 1.70 3.30 -7 3 15 0.30 3.40 -5 -3 15 -1.20 3.60 -5 3 15 0.80 3.50 24 4 -15 3.80 10.10 -24 4 15 3.00 4.00 -22 -4 15 -0.80 3.90 22 4 -15 10.80 10.20 -22 4 15 -0.60 3.70 -20 -4 15 12.10 3.90 -20 4 15 9.80 3.70 20 4 -15 2.50 10.40 -18 -4 15 28.20 4.20 -18 4 15 28.00 4.10 -16 -4 15 3.60 3.40 -16 4 15 1.30 3.20 -14 -4 15 0.10 3.20 -14 4 15 -3.30 3.00 -12 -4 15 10.70 3.40 -12 4 15 15.50 3.50 -10 -4 15 5.20 3.30 -10 4 15 2.10 3.30 -8 -4 15 2.00 3.40 -8 4 15 7.00 3.50 -6 -4 15 4.60 3.50 -6 4 15 10.60 3.60 -23 -5 15 73.79 8.00 -23 5 15 69.19 8.00 -21 -5 15 -2.50 3.80 21 5 -15 5.90 10.00 -21 5 15 0.00 3.60 -19 -5 15 0.50 3.60 -19 5 15 2.60 3.60 19 5 -15 -13.10 10.90 -17 -5 15 -0.20 3.30 -17 5 15 0.50 3.50 -15 -5 15 74.69 7.00 -15 5 15 60.39 6.60 -13 -5 15 13.50 3.70 -13 5 15 12.20 3.50 -11 -5 15 1.90 3.20 -11 5 15 -1.70 3.30 -9 -5 15 15.40 3.60 -9 5 15 7.10 3.60 -7 -5 15 57.89 6.40 -7 5 15 60.99 6.60 -22 -6 15 35.70 5.20 -22 6 15 43.70 7.00 22 6 -15 12.90 10.20 -20 -6 15 4.00 4.00 -20 6 15 2.60 3.80 20 6 -15 1.70 10.20 -18 -6 15 5.00 3.60 -18 6 15 -3.70 3.50 18 6 -15 -1.50 10.60 -16 -6 15 46.10 6.20 -16 6 15 43.80 6.30 -14 -6 15 15.10 3.90 -14 6 15 21.90 4.00 -12 -6 15 0.60 3.30 -12 6 15 3.80 3.40 -10 -6 15 0.80 3.30 -10 6 15 2.00 3.40 -8 6 15 47.10 6.60 -21 -7 15 21.60 4.70 -21 7 15 18.10 4.50 21 7 -15 3.60 9.80 -19 -7 15 -1.30 3.90 19 7 -15 -3.60 11.00 -19 7 15 0.40 3.80 -17 -7 15 24.90 4.30 -17 7 15 16.90 4.10 17 7 -15 9.20 11.40 -15 -7 15 8.30 3.70 -15 7 15 5.90 3.70 -13 -7 15 1.40 3.40 -13 7 15 2.00 3.40 -11 -7 15 -1.80 3.70 -11 7 15 1.60 3.60 -9 7 15 0.30 3.50 -18 -8 15 8.40 4.20 -18 8 15 3.00 4.00 18 8 -15 -6.40 11.20 -16 -8 15 6.30 3.90 16 8 -15 -1.50 11.80 -16 8 15 1.00 3.80 -14 -8 15 2.80 4.30 -14 8 15 2.70 3.70 -12 8 15 8.80 3.70 -10 8 15 4.20 3.80 -22 0 16 191.28 12.80 -20 0 16 1.90 3.70 -18 0 16 26.50 4.50 -16 0 16 -0.60 3.40 -14 0 16 65.19 7.30 -12 0 16 -1.00 3.50 -10 0 16 1.30 3.60 -21 -1 16 10.10 3.90 -21 1 16 5.00 3.80 -19 -1 16 -2.50 3.70 -19 1 16 -2.30 3.60 -17 -1 16 -1.10 3.70 -17 1 16 3.70 3.70 -15 -1 16 18.80 4.10 -15 1 16 25.50 4.30 -13 -1 16 9.40 3.70 -13 1 16 6.10 3.60 -11 -1 16 8.00 3.80 -11 1 16 9.10 3.80 -9 -1 16 1.90 3.70 -9 1 16 2.70 3.80 -20 -2 16 -0.20 3.80 -20 2 16 0.60 3.70 -18 -2 16 8.80 4.10 -18 2 16 13.80 4.00 -16 -2 16 5.70 3.70 -16 2 16 4.20 3.60 -14 -2 16 2.70 3.60 -14 2 16 1.50 3.50 -12 -2 16 12.20 3.90 -12 2 16 6.80 3.60 -10 -2 16 14.20 4.00 -10 2 16 13.90 4.00 -21 -3 16 8.30 4.30 -21 3 16 4.70 3.90 -19 -3 16 48.50 7.20 -19 3 16 49.00 7.10 -17 -3 16 8.80 4.10 -17 3 16 15.20 4.00 -15 -3 16 -1.10 3.80 -15 3 16 -0.60 3.60 -13 -3 16 14.10 4.10 -13 3 16 17.80 3.90 -11 -3 16 15.20 4.10 -11 3 16 15.40 3.90 -20 -4 16 16.60 4.50 -20 4 16 15.60 4.30 -18 -4 16 33.20 5.00 -18 4 16 46.90 6.70 -16 -4 16 -1.00 3.80 -16 4 16 1.10 3.60 -14 -4 16 18.30 4.30 -14 4 16 11.70 3.90 -12 -4 16 0.60 3.80 -12 4 16 -2.90 3.50 -17 -5 16 7.10 4.10 -17 5 16 4.80 3.80 -15 -5 16 6.60 4.10 -15 5 16 8.60 3.90 -13 -5 16 1.50 3.90 -13 5 16 -2.30 3.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58163 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 0.500000 0.86679(4) 0.250000 0.0401(3) Uani 1 2 d S T P . . S1 S 0.52556(6) 0.91459(8) 0.41965(11) 0.0546(4) Uani 1 1 d . . . . . Cl2 Cl 0.25032(8) 0.86115(10) 0.59359(15) 0.0784(5) Uani 1 1 d . . . . . Cl1 Cl 0.37945(9) 0.94554(13) 0.76330(15) 0.0950(7) Uani 1 1 d . . . . . N2 N 0.41775(18) 0.8257(2) 0.3337(3) 0.0433(9) Uani 1 1 d . . . . . N1 N 0.42833(18) 0.8106(2) 0.2481(3) 0.0420(9) Uani 1 1 d . . . . . Cl3 Cl 0.50829(18) 0.6381(4) 0.4574(5) 0.245(3) Uani 1 1 d . . . . . C16 C 0.4589(2) 0.8733(3) 0.4105(4) 0.0436(11) Uani 1 1 d . . . . . C20 C 0.3091(3) 0.8689(3) 0.5640(5) 0.0525(12) Uani 1 1 d . . . . . C21 C 0.3006(2) 0.8385(3) 0.4666(4) 0.0559(13) Uani 1 1 d . . . . . H21 H 0.262983 0.812946 0.416578 0.067 Uiso 1 1 calc R U . . . N3 N 0.4517(2) 0.8949(3) 0.4951(4) 0.0573(11) Uani 1 1 d . . . . . H3 H 0.483032 0.921055 0.547442 0.069 Uiso 1 1 calc R U . . . C17 C 0.4019(2) 0.8825(3) 0.5136(4) 0.0478(11) Uani 1 1 d . . . . . C13 C 0.2825(2) 0.7729(4) 0.1465(4) 0.0574(14) Uani 1 1 d . . . . . C22 C 0.3460(2) 0.8448(3) 0.4410(4) 0.0512(12) Uani 1 1 d . . . . . H22 H 0.339078 0.823506 0.374337 0.061 Uiso 1 1 calc R U . . . C14 C 0.3327(2) 0.7286(3) 0.1590(4) 0.0532(13) Uani 1 1 d . . . . . C15 C 0.3878(2) 0.7659(3) 0.1684(4) 0.0489(11) Uani 1 1 d . . . . . H15 H 0.394403 0.756386 0.110163 0.059 Uiso 1 1 calc R U . . . Cl4 Cl 0.4059(3) 0.5899(4) 0.4663(6) 0.287(4) Uani 1 1 d . . . . . C18 C 0.4110(3) 0.9131(3) 0.6126(4) 0.0581(14) Uani 1 1 d . . . . . H18 H 0.448636 0.938879 0.662355 0.070 Uiso 1 1 calc R U . . . C19 C 0.3654(3) 0.9059(3) 0.6386(4) 0.0546(13) Uani 1 1 d . . . . . C9 C 0.1788(3) 0.7795(7) 0.1274(6) 0.097(3) Uani 1 1 d . . . . . H9 H 0.144193 0.755525 0.123132 0.116 Uiso 1 1 calc R U . . . C12 C 0.2807(3) 0.8538(4) 0.1397(5) 0.0677(16) Uani 1 1 d . . . . . H12 H 0.313807 0.880339 0.142027 0.081 Uiso 1 1 calc R U . . . C8 C 0.2285(3) 0.7337(5) 0.1369(4) 0.0743(19) Uani 1 1 d . . . . . C11 C 0.2305(3) 0.8945(5) 0.1296(6) 0.090(2) Uani 1 1 d . . . . . H11 H 0.230226 0.948244 0.126076 0.108 Uiso 1 1 calc R U . . . C6 C 0.2757(4) 0.6099(4) 0.1477(6) 0.084(2) Uani 1 1 d . . . . . C1 C 0.3309(3) 0.6475(3) 0.1594(5) 0.0640(15) Uani 1 1 d . . . . . Cl5 Cl 0.4968(6) 0.7017(5) 0.6212(7) 0.450(8) Uani 1 1 d . . . . . C7 C 0.2273(4) 0.6547(5) 0.1368(6) 0.088(2) Uani 1 1 d . . . . . H7 H 0.192048 0.630117 0.128916 0.105 Uiso 1 1 calc R U . . . C10 C 0.1809(4) 0.8565(7) 0.1246(7) 0.105(3) Uani 1 1 d . . . . . H10 H 0.147865 0.885244 0.119088 0.126 Uiso 1 1 calc R U . . . C2 C 0.3803(4) 0.6021(4) 0.1716(6) 0.0822(19) Uani 1 1 d . . . . . H2 H 0.415879 0.625840 0.179428 0.099 Uiso 1 1 calc R U . . . C5 C 0.2761(6) 0.5275(6) 0.1497(7) 0.117(4) Uani 1 1 d . . . . . H5 H 0.241300 0.501385 0.141526 0.141 Uiso 1 1 calc R U . . . C3 C 0.3773(6) 0.5223(5) 0.1724(8) 0.120(3) Uani 1 1 d . . . . . H3A H 0.410443 0.492949 0.179265 0.144 Uiso 1 1 calc R U . . . C4 C 0.3259(6) 0.4859(5) 0.1631(9) 0.121(3) Uani 1 1 d . . . . . H4 H 0.325077 0.432132 0.165958 0.146 Uiso 1 1 calc R U . . . C23 C 0.4559(6) 0.6615(8) 0.4889(11) 0.160(5) Uani 1 1 d . . . . . H23 H 0.430227 0.703182 0.436997 0.192 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 0.0370(4) 0.0476(5) 0.0424(5) 0.000 0.0257(3) 0.000 S1 0.0441(7) 0.0743(9) 0.0545(8) -0.0237(6) 0.0325(6) -0.0209(6) Cl2 0.0697(10) 0.1042(12) 0.0896(12) -0.0195(9) 0.0614(9) -0.0218(8) Cl1 0.0945(12) 0.1472(16) 0.0748(11) -0.0523(11) 0.0663(10) -0.0507(11) N2 0.045(2) 0.052(2) 0.042(2) -0.0095(17) 0.0288(18) -0.0083(17) N1 0.043(2) 0.048(2) 0.041(2) -0.0067(16) 0.0264(17) -0.0052(16) Cl3 0.094(2) 0.417(8) 0.199(4) -0.001(4) 0.063(2) 0.005(3) C16 0.039(2) 0.052(3) 0.042(2) -0.0088(19) 0.023(2) -0.0075(19) C20 0.056(3) 0.056(3) 0.060(3) 0.000(2) 0.041(3) -0.005(2) C21 0.047(3) 0.064(3) 0.056(3) -0.015(2) 0.027(2) -0.012(2) N3 0.049(2) 0.084(3) 0.049(2) -0.031(2) 0.032(2) -0.027(2) C17 0.050(3) 0.055(3) 0.048(3) -0.010(2) 0.033(2) -0.009(2) C13 0.046(3) 0.091(4) 0.035(2) -0.017(2) 0.021(2) -0.020(3) C22 0.047(3) 0.062(3) 0.053(3) -0.016(2) 0.032(2) -0.008(2) C14 0.058(3) 0.069(3) 0.035(2) -0.016(2) 0.026(2) -0.026(2) C15 0.054(3) 0.058(3) 0.041(2) -0.014(2) 0.030(2) -0.015(2) Cl4 0.179(4) 0.387(8) 0.315(7) 0.150(6) 0.145(5) -0.012(5) C18 0.053(3) 0.078(4) 0.053(3) -0.025(3) 0.034(3) -0.025(3) C19 0.061(3) 0.064(3) 0.054(3) -0.013(2) 0.041(3) -0.017(2) C9 0.047(3) 0.186(9) 0.059(4) -0.025(5) 0.031(3) -0.023(5) C12 0.058(3) 0.082(4) 0.052(3) -0.004(3) 0.022(3) -0.006(3) C8 0.059(3) 0.126(6) 0.041(3) -0.020(3) 0.029(3) -0.036(4) C11 0.062(4) 0.118(6) 0.069(4) -0.006(4) 0.022(3) 0.012(4) C6 0.108(6) 0.092(5) 0.060(4) -0.022(3) 0.049(4) -0.055(4) C1 0.080(4) 0.070(4) 0.049(3) -0.025(3) 0.039(3) -0.032(3) Cl5 0.78(2) 0.310(8) 0.226(7) 0.062(6) 0.244(10) 0.266(11) C7 0.087(5) 0.129(6) 0.062(4) -0.031(4) 0.050(4) -0.059(5) C10 0.056(4) 0.182(10) 0.071(5) -0.019(5) 0.030(4) 0.016(5) C2 0.108(6) 0.068(4) 0.077(4) -0.018(3) 0.053(4) -0.016(4) C5 0.157(9) 0.109(7) 0.087(5) -0.028(5) 0.066(6) -0.082(7) C3 0.180(10) 0.073(5) 0.121(7) -0.022(5) 0.091(7) -0.015(6) C4 0.157(10) 0.073(5) 0.136(8) -0.014(5) 0.079(8) -0.039(6) C23 0.131(9) 0.196(11) 0.156(11) 0.097(10) 0.078(8) 0.031(9) 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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 N1 Zn1 N1 122.6(2) . 2_655 ? N1 Zn1 S1 86.49(11) . . ? N1 Zn1 S1 114.30(11) 2_655 . ? N1 Zn1 S1 114.30(11) . 2_655 ? N1 Zn1 S1 86.49(10) 2_655 2_655 ? S1 Zn1 S1 137.19(8) . 2_655 ? C16 S1 Zn1 92.99(16) . . ? C16 N2 N1 113.7(4) . . ? C15 N1 N2 116.1(4) . . ? C15 N1 Zn1 125.3(3) . . ? N2 N1 Zn1 118.4(3) . . ? N2 C16 N3 118.9(4) . . ? N2 C16 S1 127.9(4) . . ? N3 C16 S1 113.2(3) . . ? C21 C20 C19 118.9(5) . . ? C21 C20 Cl2 120.8(4) . . ? C19 C20 Cl2 120.3(4) . . ? C22 C21 C20 121.8(5) . . ? C22 C21 H21 119.1 . . ? C20 C21 H21 119.1 . . ? C16 N3 C17 131.7(4) . . ? C16 N3 H3 114.2 . . ? C17 N3 H3 114.2 . . ? C22 C17 C18 118.7(5) . . ? C22 C17 N3 125.4(4) . . ? C18 C17 N3 115.9(4) . . ? C14 C13 C12 123.4(5) . . ? C14 C13 C8 118.8(6) . . ? C12 C13 C8 117.7(6) . . ? C21 C22 C17 120.0(5) . . ? C21 C22 H22 120.0 . . ? C17 C22 H22 120.0 . . ? C13 C14 C1 121.4(5) . . ? C13 C14 C15 120.4(5) . . ? C1 C14 C15 118.2(5) . . ? N1 C15 C14 127.4(4) . . ? N1 C15 H15 116.3 . . ? C14 C15 H15 116.3 . . ? C19 C18 C17 121.0(5) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C18 C19 C20 119.6(5) . . ? C18 C19 Cl1 118.8(4) . . ? C20 C19 Cl1 121.5(4) . . ? C10 C9 C8 120.9(7) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C11 C12 C13 120.8(7) . . ? C11 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? C7 C8 C9 122.8(7) . . ? C7 C8 C13 119.1(7) . . ? C9 C8 C13 118.2(7) . . ? C10 C11 C12 120.6(8) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C7 C6 C5 124.4(8) . . ? C7 C6 C1 119.0(7) . . ? C5 C6 C1 116.7(9) . . ? C2 C1 C14 122.4(6) . . ? C2 C1 C6 119.1(6) . . ? C14 C1 C6 118.5(7) . . ? C8 C7 C6 123.2(6) . . ? C8 C7 H7 118.4 . . ? C6 C7 H7 118.4 . . ? C9 C10 C11 121.8(8) . . ? C9 C10 H10 119.1 . . ? C11 C10 H10 119.1 . . ? C3 C2 C1 121.0(8) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C4 C5 C6 121.9(9) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C4 C3 C2 120.6(10) . . ? C4 C3 H3A 119.7 . . ? C2 C3 H3A 119.7 . . ? C5 C4 C3 120.7(9) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? Cl3 C23 Cl4 113.0(10) . . ? Cl3 C23 Cl5 107.0(9) . . ? Cl4 C23 Cl5 117.4(8) . . ? Cl3 C23 H23 106.2 . . ? Cl4 C23 H23 106.2 . . ? Cl5 C23 H23 106.2 . . ? 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 N1 2.023(4) . ? Zn1 N1 2.023(4) 2_655 ? Zn1 S1 2.2630(13) . ? Zn1 S1 2.2630(13) 2_655 ? S1 C16 1.750(5) . ? Cl2 C20 1.729(5) . ? Cl1 C19 1.730(5) . ? N2 C16 1.306(6) . ? N2 N1 1.385(5) . ? N1 C15 1.287(6) . ? Cl3 C23 1.639(13) . ? C16 N3 1.344(6) . ? C20 C21 1.371(7) . ? C20 C19 1.379(8) . ? C21 C22 1.362(7) . ? C21 H21 0.9300 . ? N3 C17 1.416(6) . ? N3 H3 0.8600 . ? C17 C22 1.374(7) . ? C17 C18 1.386(7) . ? C13 C14 1.396(8) . ? C13 C12 1.400(9) . ? C13 C8 1.450(7) . ? C22 H22 0.9300 . ? C14 C1 1.401(8) . ? C14 C15 1.461(7) . ? C15 H15 0.9300 . ? Cl4 C23 1.662(14) . ? C18 C19 1.375(7) . ? C18 H18 0.9300 . ? C9 C10 1.333(12) . ? C9 C8 1.418(11) . ? C9 H9 0.9300 . ? C12 C11 1.377(10) . ? C12 H12 0.9300 . ? C8 C7 1.364(11) . ? C11 C10 1.368(12) . ? C11 H11 0.9300 . ? C6 C7 1.371(11) . ? C6 C5 1.423(12) . ? C6 C1 1.453(9) . ? C1 C2 1.393(10) . ? Cl5 C23 1.714(17) . ? C7 H7 0.9300 . ? C10 H10 0.9300 . ? C2 C3 1.381(10) . ? C2 H2 0.9300 . ? C5 C4 1.359(14) . ? C5 H5 0.9300 . ? C3 C4 1.371(13) . ? C3 H3A 0.9300 . ? C4 H4 0.9300 . ? C23 H23 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 C16 N2 N1 C15 -177.9(4) . . . . ? C16 N2 N1 Zn1 -3.3(5) . . . . ? N1 N2 C16 N3 177.0(4) . . . . ? N1 N2 C16 S1 -3.2(6) . . . . ? Zn1 S1 C16 N2 6.6(5) . . . . ? Zn1 S1 C16 N3 -173.6(4) . . . . ? C19 C20 C21 C22 -0.9(8) . . . . ? Cl2 C20 C21 C22 179.2(5) . . . . ? N2 C16 N3 C17 -8.0(9) . . . . ? S1 C16 N3 C17 172.1(5) . . . . ? C16 N3 C17 C22 -2.2(10) . . . . ? C16 N3 C17 C18 179.3(6) . . . . ? C20 C21 C22 C17 -0.2(9) . . . . ? C18 C17 C22 C21 0.5(8) . . . . ? N3 C17 C22 C21 -178.0(5) . . . . ? C12 C13 C14 C1 -176.5(5) . . . . ? C8 C13 C14 C1 1.8(7) . . . . ? C12 C13 C14 C15 1.4(7) . . . . ? C8 C13 C14 C15 179.7(4) . . . . ? N2 N1 C15 C14 -1.1(7) . . . . ? Zn1 N1 C15 C14 -175.2(4) . . . . ? C13 C14 C15 N1 64.7(7) . . . . ? C1 C14 C15 N1 -117.3(6) . . . . ? C22 C17 C18 C19 0.2(8) . . . . ? N3 C17 C18 C19 178.8(5) . . . . ? C17 C18 C19 C20 -1.2(9) . . . . ? C17 C18 C19 Cl1 -179.8(4) . . . . ? C21 C20 C19 C18 1.6(8) . . . . ? Cl2 C20 C19 C18 -178.6(5) . . . . ? C21 C20 C19 Cl1 -179.9(4) . . . . ? Cl2 C20 C19 Cl1 0.0(7) . . . . ? C14 C13 C12 C11 -178.7(5) . . . . ? C8 C13 C12 C11 3.0(8) . . . . ? C10 C9 C8 C7 -178.0(7) . . . . ? C10 C9 C8 C13 1.6(10) . . . . ? C14 C13 C8 C7 -2.1(8) . . . . ? C12 C13 C8 C7 176.3(5) . . . . ? C14 C13 C8 C9 178.2(5) . . . . ? C12 C13 C8 C9 -3.3(7) . . . . ? C13 C12 C11 C10 -0.8(10) . . . . ? C13 C14 C1 C2 179.9(5) . . . . ? C15 C14 C1 C2 1.9(8) . . . . ? C13 C14 C1 C6 -0.8(8) . . . . ? C15 C14 C1 C6 -178.7(5) . . . . ? C7 C6 C1 C2 179.4(6) . . . . ? C5 C6 C1 C2 0.0(9) . . . . ? C7 C6 C1 C14 0.0(9) . . . . ? C5 C6 C1 C14 -179.4(6) . . . . ? C9 C8 C7 C6 -178.9(6) . . . . ? C13 C8 C7 C6 1.4(9) . . . . ? C5 C6 C7 C8 179.0(7) . . . . ? C1 C6 C7 C8 -0.4(10) . . . . ? C8 C9 C10 C11 0.6(12) . . . . ? C12 C11 C10 C9 -1.1(12) . . . . ? C14 C1 C2 C3 179.6(7) . . . . ? C6 C1 C2 C3 0.3(10) . . . . ? C7 C6 C5 C4 -178.6(8) . . . . ? C1 C6 C5 C4 0.8(12) . . . . ? C1 C2 C3 C4 -1.2(13) . . . . ? C6 C5 C4 C3 -1.7(15) . . . . ? C2 C3 C4 C5 1.9(16) . . . . ?