#------------------------------------------------------------------------------ #$Date: 2024-10-04 01:09:57 +0300 (Fri, 04 Oct 2024) $ #$Revision: 295021 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572750.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_1572750 loop_ _publ_author_name 'Anju, B. S.' 'Nair, Neeraja R.' 'Rajput, Janavi' 'Bertke, Jeffery A.' 'Mondal, Bhaskar' 'Kundu, Subrata' _publ_section_title ; Role of Ancillary Ligands in S-nitrosothiol and NO Generation from Nitrite-Thiol Interactions at Mononuclear Zinc(II) Sites ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04853A _journal_year 2024 _chemical_formula_moiety 'C22 H26 Cl N6 O4 Zn, Cl O4' _chemical_formula_sum 'C22 H26 Cl2 N6 O8 Zn' _chemical_formula_weight 638.76 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-05-16 deposited with the CCDC. 2024-10-03 downloaded from the CCDC. ; _cell_angle_alpha 71.314(2) _cell_angle_beta 70.320(2) _cell_angle_gamma 84.685(2) _cell_formula_units_Z 2 _cell_length_a 10.9166(9) _cell_length_b 11.0302(9) _cell_length_c 11.9822(10) _cell_measurement_reflns_used 9300 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.20 _cell_measurement_theta_min 2.25 _cell_volume 1286.73(19) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2005)' _computing_data_collection 'APEX3 V2016.5-0 (Bruker, 2016)' _computing_data_reduction ; SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) ; _computing_molecular_graphics 'SHELXLE v932 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELX-2018-3 (Sheldrick, 2015)' _computing_structure_solution 'SHELX-2014-5 (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX DUO/ApexII CCD' _diffrn_measurement_method 'profile data from \f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0475 _diffrn_reflns_av_unetI/netI 0.0347 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 39071 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.453 _diffrn_reflns_theta_min 2.594 _exptl_absorpt_coefficient_mu 1.222 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6280 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 656 _exptl_crystal_size_max 0.085 _exptl_crystal_size_mid 0.068 _exptl_crystal_size_min 0.025 _refine_diff_density_max 0.476 _refine_diff_density_min -0.356 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 356 _refine_ls_number_reflns 6466 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0329 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.2007P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0758 _refine_ls_wR_factor_ref 0.0824 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5315 _reflns_number_total 6466 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04853a2.cif _cod_data_source_block NK246 _cod_database_code 1572750 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.903 _shelx_estimated_absorpt_t_max 0.970 _shelx_res_file ; TITL nk246_a.res in P-1 NK246.res created by SHELXL-2018/3 at 15:18:12 on 19-Jun-2023 REM Old TITL NK246 in P-1 REM SHELXT solution in P-1: R1 0.234, Rweak 0.012, Alpha 0.040 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C32 Cl N5 Zn CELL 0.71073 10.9166 11.0302 11.9822 71.314 70.32 84.685 ZERR 2 0.0009 0.0009 0.001 0.002 0.002 0.002 LATT 1 SFAC C H Cl N O Zn UNIT 44 52 4 12 16 2 L.S. 20 PLAN 20 SIZE 0.025 0.068 0.085 TEMP -123.15 BOND $H LIST 4 FMAP 2 CONF OMIT 0 1 0 OMIT 0 1 1 OMIT 1 0 1 ACTA WGHT 0.033200 1.200700 FVAR 0.46681 ZN1 6 0.275566 0.642158 0.665658 11.00000 0.01959 0.01098 = 0.01397 -0.00119 -0.00612 0.00016 N1 4 0.165944 0.496439 0.673386 11.00000 0.02055 0.01187 = 0.01666 -0.00134 -0.01011 0.00135 N2 4 0.189617 0.374972 0.737730 11.00000 0.01724 0.01098 = 0.01444 -0.00329 -0.00733 0.00073 N3 4 0.312158 0.530341 0.825615 11.00000 0.01592 0.01311 = 0.01618 -0.00404 -0.00551 0.00032 N4 4 0.160724 0.780866 0.727415 11.00000 0.02197 0.01077 = 0.01322 -0.00073 -0.00521 -0.00070 N5 4 0.170739 0.901212 0.644697 11.00000 0.02196 0.01058 = 0.01314 -0.00149 -0.00505 -0.00076 N6 4 0.309751 0.754474 0.482226 11.00000 0.01996 0.01640 = 0.01435 -0.00370 -0.00392 0.00138 C1 1 0.043172 0.493881 0.673566 11.00000 0.02172 0.01764 = 0.01940 -0.00612 -0.01039 0.00256 C2 1 -0.010204 0.371092 0.738148 11.00000 0.01759 0.01950 = 0.02569 -0.00665 -0.01082 -0.00042 AFIX 43 H2 2 -0.095562 0.343669 0.752122 11.00000 -1.20000 AFIX 0 C3 1 0.085548 0.296984 0.777910 11.00000 0.01827 0.01539 = 0.01551 -0.00542 -0.00576 -0.00095 C4 1 -0.018101 0.610635 0.611049 11.00000 0.03454 0.01941 = 0.04079 -0.00286 -0.02577 0.00480 AFIX 137 H4A 2 0.013030 0.686246 0.620294 11.00000 -1.50000 H4B 2 -0.112897 0.602932 0.649464 11.00000 -1.50000 H4C 2 0.005324 0.619403 0.522331 11.00000 -1.50000 AFIX 0 C5 1 0.085243 0.159223 0.850053 11.00000 0.02352 0.01353 = 0.02804 -0.00176 -0.00969 -0.00188 AFIX 137 H5A 2 0.152339 0.115098 0.799820 11.00000 -1.50000 H5B 2 -0.000160 0.120671 0.871015 11.00000 -1.50000 H5C 2 0.103348 0.151159 0.926844 11.00000 -1.50000 AFIX 0 C6 1 0.316725 0.346075 0.754124 11.00000 0.01502 0.01363 = 0.01760 -0.00603 -0.00687 0.00322 AFIX 23 H6A 2 0.385979 0.381555 0.673395 11.00000 -1.20000 H6B 2 0.327035 0.252153 0.782586 11.00000 -1.20000 AFIX 0 C7 1 0.330358 0.402924 0.848771 11.00000 0.01109 0.01389 = 0.01710 -0.00481 -0.00390 -0.00021 C8 1 0.357176 0.328020 0.954921 11.00000 0.01699 0.01583 = 0.02042 -0.00426 -0.00753 0.00128 AFIX 43 H8 2 0.372335 0.239097 0.968168 11.00000 -1.20000 AFIX 0 C9 1 0.361627 0.384631 1.041846 11.00000 0.02222 0.02435 = 0.01812 -0.00449 -0.01050 0.00052 AFIX 43 H9 2 0.380217 0.335108 1.115115 11.00000 -1.20000 AFIX 0 C10 1 0.338571 0.514079 1.019908 11.00000 0.02140 0.02585 = 0.02131 -0.01282 -0.01012 0.00226 AFIX 43 H10 2 0.338142 0.554356 1.079237 11.00000 -1.20000 AFIX 0 C11 1 0.316202 0.583952 0.910719 11.00000 0.02010 0.01644 = 0.02338 -0.00851 -0.00827 0.00143 AFIX 43 H11 2 0.303126 0.673424 0.894885 11.00000 -1.20000 AFIX 0 C12 1 0.040549 0.770419 0.809207 11.00000 0.02168 0.01595 = 0.01542 -0.00339 -0.00516 -0.00030 C13 1 -0.026266 0.884001 0.778324 11.00000 0.02220 0.01713 = 0.02173 -0.00480 -0.00581 0.00234 AFIX 43 H13 2 -0.112975 0.901813 0.821408 11.00000 -1.20000 AFIX 0 C14 1 0.059057 0.965057 0.672664 11.00000 0.02550 0.01390 = 0.02055 -0.00590 -0.01142 0.00253 C15 1 -0.003064 0.651157 0.914905 11.00000 0.02557 0.01834 = 0.01992 0.00180 0.00103 -0.00051 AFIX 137 H15A 2 0.030807 0.576919 0.886537 11.00000 -1.50000 H15B 2 -0.098364 0.646480 0.946272 11.00000 -1.50000 H15C 2 0.029571 0.651337 0.981687 11.00000 -1.50000 AFIX 0 C16 1 0.040238 1.097449 0.595679 11.00000 0.03404 0.01442 = 0.02987 -0.00236 -0.01568 0.00481 AFIX 137 H16A 2 0.104382 1.155823 0.592929 11.00000 -1.50000 H16B 2 -0.047661 1.125581 0.632746 11.00000 -1.50000 H16C 2 0.051654 1.097738 0.510891 11.00000 -1.50000 AFIX 0 C17 1 0.294817 0.944113 0.547934 11.00000 0.02266 0.01457 = 0.01557 -0.00132 -0.00494 -0.00521 AFIX 23 H17A 2 0.365616 0.921569 0.584921 11.00000 -1.20000 H17B 2 0.295115 1.038402 0.511872 11.00000 -1.20000 AFIX 0 C18 1 0.319419 0.883435 0.446051 11.00000 0.01521 0.01702 = 0.01698 -0.00263 -0.00438 -0.00187 C19 1 0.351340 0.955579 0.322117 11.00000 0.02677 0.02057 = 0.01819 0.00049 -0.00581 -0.00387 AFIX 43 H19 2 0.360650 1.045951 0.298377 11.00000 -1.20000 AFIX 0 C20 1 0.369730 0.895330 0.232505 11.00000 0.02730 0.03348 = 0.01394 -0.00083 -0.00447 -0.00426 AFIX 43 H20 2 0.391820 0.943608 0.146822 11.00000 -1.20000 AFIX 0 C21 1 0.355329 0.763724 0.270139 11.00000 0.02421 0.03320 = 0.01870 -0.01268 -0.00403 -0.00008 AFIX 43 H21 2 0.364981 0.720108 0.211048 11.00000 -1.20000 AFIX 0 C22 1 0.326675 0.696863 0.395116 11.00000 0.02586 0.02013 = 0.02128 -0.00824 -0.00442 0.00103 AFIX 43 H22 2 0.318589 0.606259 0.420558 11.00000 -1.20000 AFIX 0 CL1 3 0.590049 0.661176 0.602602 11.00000 0.01913 0.01919 = 0.02312 -0.00807 -0.00354 -0.00177 O1 5 0.503949 0.595305 0.570721 11.00000 0.03913 0.04982 = 0.02723 -0.00049 -0.01686 -0.02095 O2 5 0.634535 0.570747 0.695528 11.00000 0.05059 0.04820 = 0.04217 -0.02018 -0.03346 0.01938 O3 5 0.695687 0.716020 0.493039 11.00000 0.03952 0.06656 = 0.03377 -0.02186 0.01018 -0.02754 O4 5 0.518094 0.758187 0.651034 11.00000 0.07861 0.02723 = 0.04104 -0.01399 0.00343 0.01787 CL2 3 0.670175 0.082345 1.072639 11.00000 0.02397 0.01867 = 0.03041 -0.01207 -0.01152 0.00242 O5 5 0.554250 0.148701 1.060186 11.00000 0.03565 0.02746 = 0.04280 -0.00904 -0.02144 0.01246 O6 5 0.779395 0.162638 0.992119 11.00000 0.03727 0.04655 = 0.09985 -0.03396 0.02112 -0.01509 O7 5 0.678038 -0.033016 1.039638 11.00000 0.06211 0.01958 = 0.04987 -0.01861 -0.03913 0.01301 O8 5 0.667837 0.050841 1.198321 11.00000 0.06175 0.07199 = 0.04564 -0.03791 -0.03835 0.03444 HKLF 4 REM nk246_a.res in P-1 REM wR2 = 0.082370, GooF = S = 1.01731, Restrained GooF = 1.01731 for all data REM R1 = 0.032851 for 5315 Fo > 4sig(Fo) and 0.046040 for all 6466 data REM 356 parameters refined using 0 restraints END WGHT 0.0332 1.1993 REM Highest difference peak 0.476, deepest hole -0.356, 1-sigma level 0.072 Q1 1 0.5056 0.6610 0.5705 11.00000 0.05 0.48 Q2 1 0.6663 0.6189 0.6292 11.00000 0.05 0.44 Q3 1 0.6378 0.7537 0.4572 11.00000 0.05 0.42 Q4 1 0.7267 0.0799 1.1502 11.00000 0.05 0.39 Q5 1 0.7527 0.1201 1.0530 11.00000 0.05 0.39 Q6 1 0.3635 0.4573 1.0190 11.00000 0.05 0.36 Q7 1 0.3535 0.3615 0.9957 11.00000 0.05 0.36 Q8 1 0.0369 0.3379 0.7583 11.00000 0.05 0.36 Q9 1 0.7750 0.1974 0.9721 11.00000 0.05 0.36 Q10 1 0.1967 0.5884 0.6778 11.00000 0.05 0.35 Q11 1 0.7940 0.1362 0.9334 11.00000 0.05 0.35 Q12 1 -0.0050 0.4423 0.7167 11.00000 0.05 0.35 Q13 1 0.0833 0.2290 0.8093 11.00000 0.05 0.35 Q14 1 0.6808 0.6470 0.5201 11.00000 0.05 0.35 Q15 1 0.6453 -0.0169 1.2084 11.00000 0.05 0.35 Q16 1 0.1805 0.4343 0.7032 11.00000 0.05 0.35 Q17 1 0.2507 0.3527 0.7372 11.00000 0.05 0.35 Q18 1 0.7328 0.0176 1.0285 11.00000 0.05 0.34 Q19 1 0.3322 0.5381 0.9615 11.00000 0.05 0.34 Q20 1 0.0612 0.6760 0.5664 11.00000 0.05 0.34 ; _shelx_res_checksum 47788 _shelx_hkl_file ; -2 0 0 1147.09 39.60 -2 0 0 1078.29 39.40 -2 0 0 1065.79 39.80 -2 0 0 1050.69 39.20 -2 0 0 1041.30 38.60 -2 0 0 1102.69 39.20 -2 0 0 1089.39 38.90 2 0 0 1110.69 38.60 2 0 0 1022.00 38.80 2 0 0 1008.70 39.70 2 0 0 1059.09 39.20 2 0 0 1094.79 39.60 2 0 0 1133.79 39.40 2 0 0 1074.59 39.20 -3 0 0 8768.22 317.37 -3 0 0 9168.18 317.87 -3 0 0 8661.33 318.07 -3 0 0 9142.89 317.47 -3 0 0 9222.18 317.07 -3 0 0 8737.83 317.67 3 0 0 8804.62 317.47 3 0 0 8993.90 318.07 3 0 0 8648.43 317.07 3 0 0 8876.01 318.57 3 0 0 9021.50 316.57 3 0 0 9999.00 319.47 -4 0 0 25.90 3.40 -4 0 0 5.80 1.90 -4 0 0 9.20 1.70 -4 0 0 12.50 2.90 -4 0 0 8.50 2.10 4 0 0 10.90 3.10 4 0 0 6.40 2.30 4 0 0 8.20 1.80 4 0 0 6.50 2.70 4 0 0 12.20 2.10 -5 0 0 572.64 22.10 -5 0 0 587.94 23.80 -5 0 0 574.54 23.10 -5 0 0 587.74 24.00 5 0 0 562.24 24.40 5 0 0 579.34 25.10 5 0 0 540.25 22.60 5 0 0 583.84 23.50 5 0 0 572.54 22.00 -6 0 0 1124.19 43.80 -6 0 0 1155.48 43.80 -6 0 0 1064.79 42.70 -6 0 0 1120.99 41.70 6 0 0 1126.99 42.40 6 0 0 1139.89 45.50 6 0 0 1131.19 43.40 6 0 0 1115.89 44.60 -7 0 0 42.40 4.30 -7 0 0 36.20 5.20 -7 0 0 42.60 5.20 -7 0 0 44.30 6.20 7 0 0 45.20 5.80 7 0 0 45.20 7.00 7 0 0 36.90 4.50 7 0 0 57.09 7.40 -8 0 0 191.08 11.30 -8 0 0 190.68 12.50 -8 0 0 194.48 9.90 -8 0 0 189.28 12.20 8 0 0 181.88 10.20 8 0 0 199.58 13.50 8 0 0 205.48 14.20 8 0 0 212.78 12.70 -9 0 0 24.40 6.00 -9 0 0 19.20 3.70 -9 0 0 22.50 4.90 -9 0 0 18.70 5.30 9 0 0 19.80 6.60 9 0 0 15.10 5.90 -10 0 0 5.80 4.20 -10 0 0 6.80 3.80 -10 0 0 6.10 5.00 10 0 0 6.70 6.00 10 0 0 4.60 5.20 10 0 0 5.60 5.90 -11 0 0 4.20 5.20 -11 0 0 5.20 3.80 -11 0 0 -0.30 3.90 11 0 0 3.60 5.10 11 0 0 13.70 7.20 11 0 0 4.00 6.30 -12 0 0 75.29 10.10 -12 0 0 68.99 10.30 12 0 0 61.09 11.50 12 0 0 41.60 9.70 12 0 0 49.70 10.10 12 0 0 50.99 9.10 -13 0 0 39.90 9.20 13 0 0 52.49 11.30 13 0 0 47.40 10.60 13 0 0 41.40 11.20 13 -1 0 55.39 10.80 13 -1 0 53.29 11.10 13 -1 0 98.59 14.40 13 -1 0 61.09 11.80 -13 1 0 84.49 11.70 12 -1 0 35.00 8.30 12 -1 0 17.40 7.40 12 -1 0 28.80 8.50 12 -1 0 20.00 8.30 -12 1 0 2.00 6.00 11 -1 0 -2.20 6.90 11 -1 0 12.00 6.10 11 -1 0 10.00 6.90 -11 1 0 12.60 4.70 -11 1 0 22.20 6.70 10 -1 0 4.90 5.50 10 -1 0 6.80 5.80 10 -1 0 -0.90 5.90 -10 1 0 1.60 4.80 -10 1 0 2.20 3.90 -10 1 0 3.10 3.60 9 -1 0 38.90 7.60 9 -1 0 30.50 7.10 9 -1 0 26.70 6.20 -9 1 0 34.70 5.50 -9 1 0 41.40 4.70 -9 1 0 28.40 6.30 -9 1 0 41.30 6.60 8 -1 0 201.28 14.00 8 -1 0 209.18 13.20 8 -1 0 188.88 13.30 -8 1 0 190.78 12.00 -8 1 0 198.28 11.30 -8 1 0 183.78 12.40 -8 1 0 190.68 9.90 7 -1 0 373.66 18.90 7 -1 0 422.96 20.90 7 -1 0 386.96 20.10 -7 1 0 401.66 16.80 -7 1 0 426.76 18.20 -7 1 0 396.76 19.20 -7 1 0 400.56 19.00 6 -1 0 369.36 16.90 6 -1 0 341.47 17.20 6 -1 0 344.47 17.80 -6 1 0 349.47 14.70 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7.40 6.40 -12 -4 0 11.40 6.80 12 4 0 1.00 7.60 12 4 0 2.30 7.50 12 4 0 13.30 7.80 -13 -4 0 18.90 7.20 -13 -4 0 29.70 8.90 13 4 0 25.90 10.60 13 4 0 4.90 7.30 13 4 0 12.80 9.30 12 -5 0 24.20 9.00 12 -5 0 28.80 8.60 12 -5 0 5.00 8.30 -12 5 0 9.70 5.70 -12 5 0 11.30 8.40 11 -5 0 110.99 13.50 11 -5 0 101.99 14.00 11 -5 0 90.89 12.60 -11 5 0 102.29 11.40 -11 5 0 126.59 13.70 10 -5 0 128.79 13.80 10 -5 0 137.79 14.60 10 -5 0 137.99 14.20 -10 5 0 152.98 14.10 -10 5 0 135.09 12.30 -10 5 0 111.29 10.30 9 -5 0 19.90 6.80 9 -5 0 25.60 6.60 9 -5 0 14.70 6.50 -9 5 0 13.30 4.80 -9 5 0 19.90 5.00 -9 5 0 25.10 6.60 8 -5 0 255.27 15.90 8 -5 0 249.97 13.70 8 -5 0 264.27 16.00 8 -5 0 268.07 16.90 -8 5 0 223.48 13.10 -8 5 0 269.27 15.50 -8 5 0 221.48 13.20 -8 5 0 249.08 14.20 7 -5 0 92.69 9.40 7 -5 0 87.19 7.70 7 -5 0 80.09 9.00 7 -5 0 104.99 10.80 -7 5 0 113.69 10.30 -7 5 0 92.29 8.10 -7 5 0 117.19 9.20 -7 5 0 94.09 8.00 6 -5 0 380.86 16.90 6 -5 0 413.76 19.40 6 -5 0 360.46 19.10 6 -5 0 368.76 20.30 -6 5 0 411.86 18.10 -6 5 0 399.66 18.20 -6 5 0 420.26 16.80 -6 5 0 414.36 18.20 -6 5 0 398.26 18.90 5 -5 0 514.05 18.90 5 -5 0 477.35 21.40 5 -5 0 470.45 21.30 5 -5 0 439.96 22.30 -5 5 0 501.35 21.20 -5 5 0 469.65 20.70 -5 5 0 482.95 20.50 -5 5 0 461.85 20.30 4 -5 0 39.70 4.50 4 -5 0 40.60 5.10 4 -5 0 40.00 5.50 4 -5 0 36.10 2.10 4 -5 0 37.10 2.10 -4 5 0 47.40 5.40 -4 5 0 39.50 4.40 -4 5 0 44.00 5.00 -4 5 0 27.70 3.90 3 -5 0 1223.78 45.70 3 -5 0 1251.47 47.90 3 -5 0 1228.68 46.90 -3 5 0 1228.08 46.70 -3 5 0 1292.57 47.40 -3 5 0 1216.98 46.20 -3 5 0 1211.48 46.90 2 -5 0 89.39 6.40 2 -5 0 86.69 6.40 2 -5 0 88.59 4.40 -2 5 0 91.39 6.30 -2 5 0 87.09 6.30 -2 5 0 89.49 4.70 -2 5 0 84.29 5.90 -2 5 0 75.19 6.10 1 -5 0 52.39 4.20 1 -5 0 43.60 4.40 1 -5 0 47.90 4.80 -1 5 0 49.50 3.00 -1 5 0 44.20 4.60 -1 5 0 52.29 5.00 -1 5 0 50.89 5.20 -1 5 0 56.29 4.80 0 -5 0 97.99 6.20 0 -5 0 101.19 6.20 0 -5 0 97.79 5.50 0 5 0 86.89 6.30 0 5 0 105.19 8.20 0 5 0 92.89 6.60 0 5 0 101.79 5.70 0 5 0 90.99 5.90 0 5 0 94.59 6.70 -1 -5 0 11.70 1.90 -1 -5 0 17.10 3.00 -1 -5 0 9.00 1.00 -1 -5 0 11.50 0.80 1 5 0 11.40 2.20 1 5 0 8.90 1.20 1 5 0 7.80 2.90 1 5 0 9.50 3.80 1 5 0 7.40 2.60 1 5 0 9.50 2.70 -2 -5 0 8.20 2.50 -2 -5 0 11.10 1.60 -2 -5 0 10.20 2.70 -2 -5 0 14.20 1.90 2 5 0 12.10 2.20 2 5 0 10.00 1.80 2 5 0 8.80 2.90 2 5 0 9.90 3.80 2 5 0 11.60 3.00 -3 -5 0 212.78 10.70 -3 -5 0 186.78 10.50 3 5 0 200.38 8.00 3 5 0 200.58 10.20 3 5 0 210.38 10.80 3 5 0 195.38 11.00 3 5 0 234.18 13.70 -4 -5 0 315.87 14.70 -4 -5 0 340.27 15.10 4 5 0 312.77 17.60 4 5 0 306.57 14.80 4 5 0 307.07 11.70 4 5 0 275.87 14.50 4 5 0 294.37 14.90 -5 -5 0 376.06 17.80 -5 -5 0 382.66 17.90 -5 -5 0 396.76 15.00 5 5 0 375.16 13.80 5 5 0 373.16 18.40 5 5 0 368.66 20.60 5 5 0 352.96 13.70 5 5 0 368.76 18.30 5 5 0 404.36 17.80 -6 -5 0 109.69 5.60 -6 -5 0 108.79 8.70 -6 -5 0 118.09 9.20 6 5 0 120.79 5.40 6 5 0 107.29 11.70 6 5 0 116.19 10.70 6 5 0 114.99 10.60 -7 -5 0 75.09 8.30 -7 -5 0 59.79 8.00 7 5 0 66.99 8.90 7 5 0 78.19 10.10 7 5 0 84.69 9.80 -8 -5 0 5.70 4.50 -8 -5 0 13.60 5.60 8 5 0 13.50 5.70 8 5 0 1.40 5.50 8 5 0 21.00 6.70 -9 -5 0 119.79 12.30 -9 -5 0 110.39 11.70 9 5 0 113.89 13.00 9 5 0 155.48 14.60 9 5 0 139.49 14.20 -10 -5 0 161.38 15.20 -10 -5 0 184.08 12.40 -10 -5 0 163.38 15.00 10 5 0 193.38 17.40 10 5 0 154.88 15.40 10 5 0 139.39 15.00 -11 -5 0 0.50 5.50 -11 -5 0 7.70 6.50 11 5 0 4.20 6.70 11 5 0 8.60 8.70 11 5 0 6.10 8.50 -12 -5 0 82.69 12.30 -12 -5 0 104.49 12.80 12 5 0 88.89 13.60 12 5 0 103.49 15.50 12 5 0 134.69 16.80 12 -6 0 38.70 10.20 12 -6 0 33.80 9.70 12 -6 0 29.80 10.60 -12 6 0 21.90 7.40 11 -6 0 22.40 7.90 11 -6 0 20.10 9.10 11 -6 0 25.40 8.30 -11 6 0 13.10 6.20 -11 6 0 18.20 8.20 10 -6 0 170.78 16.00 10 -6 0 157.08 15.50 10 -6 0 188.48 17.10 -10 6 0 191.38 16.50 -10 6 0 160.18 13.90 9 -6 0 184.28 14.60 9 -6 0 186.08 16.70 9 -6 0 198.98 14.90 -9 6 0 167.58 12.90 -9 6 0 181.88 12.10 -9 6 0 200.68 15.20 8 -6 0 110.69 11.00 8 -6 0 84.39 10.90 8 -6 0 89.59 10.30 -8 6 0 92.79 8.80 -8 6 0 97.99 9.30 -8 6 0 113.59 10.80 -8 6 0 87.19 8.50 7 -6 0 407.56 22.50 7 -6 0 396.76 20.60 7 -6 0 424.96 21.10 -7 6 0 435.76 19.80 -7 6 0 399.16 20.40 -7 6 0 411.36 19.50 -7 6 0 409.86 19.30 6 -6 0 338.07 19.00 6 -6 0 323.37 17.20 6 -6 0 345.67 17.70 6 -6 0 347.37 14.10 -6 6 0 329.77 16.50 -6 6 0 357.96 16.90 -6 6 0 343.57 16.90 -6 6 0 342.97 17.40 -6 6 0 349.57 15.90 5 -6 0 41.00 5.20 5 -6 0 42.70 6.10 5 -6 0 41.50 6.60 -5 6 0 53.19 6.50 -5 6 0 50.79 5.90 -5 6 0 39.90 5.40 -5 6 0 46.50 6.30 -5 6 0 39.10 5.70 -5 6 0 40.60 5.30 4 -6 0 74.39 5.60 4 -6 0 73.19 6.90 4 -6 0 75.29 7.90 -4 6 0 76.59 7.60 -4 6 0 64.39 6.60 -4 6 0 74.79 7.40 -4 6 0 92.09 7.80 -4 6 0 82.99 6.80 3 -6 0 1.60 2.70 3 -6 0 4.20 2.60 3 -6 0 2.30 1.50 -3 6 0 -1.20 2.60 -3 6 0 2.80 1.90 -3 6 0 2.40 3.10 -3 6 0 1.30 2.40 -3 6 0 2.60 2.70 2 -6 0 143.59 8.70 2 -6 0 155.58 9.00 2 -6 0 154.48 9.00 -2 6 0 156.48 6.30 -2 6 0 128.29 8.40 -2 6 0 151.58 9.40 -2 6 0 153.98 9.20 -2 6 0 155.58 8.90 -2 6 0 137.49 10.10 1 -6 0 11.30 2.80 1 -6 0 8.20 2.80 1 -6 0 13.50 3.10 -1 6 0 12.30 3.00 -1 6 0 10.70 4.00 -1 6 0 10.00 3.30 -1 6 0 11.50 1.80 -1 6 0 11.90 3.20 -1 6 0 10.70 3.40 0 -6 0 10.00 2.30 0 -6 0 3.80 2.60 0 -6 0 8.80 2.80 0 6 0 7.80 2.30 0 6 0 4.30 2.60 0 6 0 15.70 3.70 0 6 0 14.80 3.30 0 6 0 7.00 2.90 0 6 0 16.00 4.80 -1 -6 0 222.38 11.10 -1 -6 0 208.58 11.10 -1 -6 0 219.78 8.10 -1 -6 0 208.58 9.80 1 6 0 227.48 14.40 1 6 0 216.78 11.10 1 6 0 215.08 11.50 1 6 0 223.58 11.30 1 6 0 238.18 11.30 -2 -6 0 19.90 3.70 -2 -6 0 17.40 3.50 -2 -6 0 20.00 2.10 -2 -6 0 15.20 2.10 2 6 0 20.70 2.40 2 6 0 23.80 5.70 2 6 0 15.40 2.40 2 6 0 15.70 3.80 2 6 0 23.50 4.10 -3 -6 0 159.78 9.50 -3 -6 0 166.48 9.40 3 6 0 135.59 9.40 3 6 0 171.88 10.00 3 6 0 155.48 12.10 3 6 0 152.68 8.30 3 6 0 144.49 6.60 -4 -6 0 402.96 19.10 -4 -6 0 423.36 19.50 4 6 0 437.96 19.10 4 6 0 424.66 23.00 4 6 0 418.86 19.70 4 6 0 434.56 19.80 -5 -6 0 450.05 21.00 -5 -6 0 461.65 21.00 5 6 0 478.15 25.00 5 6 0 476.25 21.20 5 6 0 444.76 21.30 5 6 0 454.95 16.80 5 6 0 413.06 20.70 -6 -6 0 885.61 37.90 -6 -6 0 947.61 38.40 -6 -6 0 964.40 34.40 6 6 0 906.51 42.10 6 6 0 902.91 37.90 6 6 0 895.91 38.60 6 6 0 936.51 39.10 -7 -6 0 54.59 7.50 -7 -6 0 52.59 7.30 7 6 0 43.10 7.80 7 6 0 31.20 8.00 7 6 0 44.60 7.70 -8 -6 0 224.18 14.60 -8 -6 0 192.88 13.90 8 6 0 177.98 17.40 8 6 0 198.68 15.30 8 6 0 218.78 16.10 -9 -6 0 8.30 5.80 -9 -6 0 4.60 5.30 9 6 0 -2.10 5.60 9 6 0 5.90 6.20 9 6 0 13.20 7.40 -10 -6 0 21.50 7.30 -10 -6 0 23.60 7.30 10 6 0 26.60 10.10 10 6 0 18.00 7.20 10 6 0 43.10 9.60 -11 -6 0 38.40 9.50 -11 -6 0 32.70 9.10 11 6 0 47.90 11.50 11 6 0 26.50 9.40 11 6 0 51.79 11.60 11 6 0 16.40 8.90 -12 -6 0 37.00 9.20 -12 -6 0 37.50 9.50 12 6 0 19.40 9.70 12 6 0 42.90 11.70 12 6 0 44.10 12.10 12 -7 0 11.70 13.60 -12 7 0 9.40 5.70 -12 7 0 20.70 7.80 11 -7 0 0.40 7.30 11 -7 0 10.60 7.60 11 -7 0 21.30 9.30 -11 7 0 8.60 6.10 -11 7 0 14.50 7.30 10 -7 0 -5.60 5.70 10 -7 0 1.10 6.10 10 -7 0 -7.40 4.90 -10 7 0 -4.90 4.90 -10 7 0 -0.80 4.40 9 -7 0 16.50 7.40 9 -7 0 13.90 6.10 9 -7 0 17.50 7.10 -9 7 0 21.60 6.80 -9 7 0 30.20 6.00 -9 7 0 31.10 6.70 -9 7 0 14.90 6.80 8 -7 0 4.20 5.20 8 -7 0 16.50 6.00 8 -7 0 7.40 5.00 -8 7 0 11.60 4.50 -8 7 0 17.20 5.20 -8 7 0 17.00 5.90 -8 7 0 14.70 5.90 -8 7 0 10.00 4.90 7 -7 0 351.56 18.70 7 -7 0 267.57 18.30 7 -7 0 295.37 16.80 -7 7 0 284.87 16.40 -7 7 0 318.47 17.70 -7 7 0 302.67 16.20 -7 7 0 322.97 17.90 -7 7 0 337.57 16.80 6 -7 0 50.59 6.20 6 -7 0 32.00 6.80 -6 7 0 42.00 6.20 -6 7 0 41.40 6.30 -6 7 0 39.10 6.50 -6 7 0 46.60 7.20 -6 7 0 41.60 5.90 5 -7 0 11.30 4.30 5 -7 0 12.00 4.60 5 -7 0 11.00 3.10 -5 7 0 16.80 5.00 -5 7 0 13.70 3.90 -5 7 0 18.20 5.20 -5 7 0 19.80 4.90 -5 7 0 15.10 4.80 4 -7 0 48.10 6.70 4 -7 0 53.39 6.90 4 -7 0 60.29 4.80 -4 7 0 58.29 6.80 -4 7 0 52.69 6.80 -4 7 0 48.70 6.60 -4 7 0 54.49 6.20 -4 7 0 51.79 7.40 3 -7 0 147.59 9.90 3 -7 0 132.89 9.20 3 -7 0 142.49 9.60 -3 7 0 151.88 11.10 -3 7 0 166.58 7.40 -3 7 0 147.29 10.00 -3 7 0 130.29 9.90 -3 7 0 127.89 8.70 -3 7 0 144.49 9.90 2 -7 0 124.29 8.50 2 -7 0 143.39 8.70 2 -7 0 117.09 8.40 -2 7 0 119.79 8.10 -2 7 0 130.79 9.00 -2 7 0 112.99 9.00 -2 7 0 106.89 10.60 -2 7 0 125.19 9.00 1 -7 0 46.10 5.30 1 -7 0 37.90 4.90 1 -7 0 41.90 4.80 -1 7 0 36.20 7.20 -1 7 0 37.80 4.80 -1 7 0 38.60 5.40 -1 7 0 38.40 5.70 -1 7 0 43.00 3.40 -1 7 0 43.70 5.60 0 -7 0 1324.57 49.50 0 -7 0 1279.17 46.80 0 -7 0 1306.97 48.60 0 -7 0 1281.97 49.50 0 7 0 1298.17 49.20 0 7 0 1297.77 50.19 0 7 0 1301.37 49.50 0 7 0 1246.08 48.00 0 7 0 1315.97 53.59 -1 -7 0 24.70 3.20 -1 -7 0 16.00 3.80 -1 -7 0 16.80 4.00 1 7 0 15.50 4.20 1 7 0 19.60 5.80 1 7 0 12.30 3.80 1 7 0 22.00 4.10 1 7 0 17.80 4.30 -2 -7 0 557.44 20.90 -2 -7 0 574.54 21.90 -2 -7 0 557.64 24.30 -2 -7 0 567.74 24.20 2 7 0 600.64 28.70 2 7 0 558.04 24.30 2 7 0 558.54 24.70 2 7 0 552.24 21.10 2 7 0 573.24 24.80 -3 -7 0 369.56 18.20 -3 -7 0 383.66 18.20 3 7 0 381.16 16.20 3 7 0 389.66 18.60 3 7 0 405.46 22.60 3 7 0 380.86 18.80 3 7 0 400.66 17.40 -4 -7 0 27.20 4.70 -4 -7 0 29.10 5.70 4 7 0 32.20 6.00 4 7 0 26.10 4.40 4 7 0 50.19 8.90 4 7 0 25.60 5.30 -5 -7 0 37.20 5.70 -5 -7 0 41.10 6.30 5 7 0 37.60 8.30 5 7 0 35.80 6.80 5 7 0 38.20 6.00 5 7 0 36.30 6.30 -6 -7 0 6.30 4.80 -6 -7 0 0.70 2.80 -6 -7 0 1.00 3.50 6 7 0 0.50 5.00 6 7 0 -1.10 3.90 6 7 0 -2.90 3.70 6 7 0 0.00 4.80 -7 -7 0 106.39 10.50 -7 -7 0 115.09 10.90 7 7 0 108.69 11.10 7 7 0 112.49 14.40 7 7 0 118.29 11.20 7 7 0 113.69 12.00 -8 -7 0 10.30 5.50 -8 -7 0 10.10 5.40 8 7 0 28.00 8.50 8 7 0 6.90 6.30 8 7 0 27.40 8.50 -9 -7 0 262.27 18.00 -9 -7 0 264.47 18.00 9 7 0 225.48 21.30 9 7 0 262.67 18.30 9 7 0 235.08 22.10 9 7 0 238.58 18.60 -10 -7 0 -6.40 5.70 -10 -7 0 -5.70 5.10 10 7 0 5.80 8.00 10 7 0 18.50 8.90 10 7 0 9.60 8.90 10 7 0 -0.20 6.40 -11 -7 0 -1.70 5.60 -11 -7 0 10.80 7.70 11 7 0 -5.00 6.90 11 7 0 10.40 8.40 11 7 0 9.10 14.20 11 7 0 10.30 7.90 11 -8 0 16.10 8.40 11 -8 0 17.90 9.00 -11 8 0 15.90 7.60 -11 8 0 19.10 6.90 10 -8 0 34.10 9.70 10 -8 0 47.00 10.10 -10 8 0 36.90 8.30 -10 8 0 47.40 8.20 9 -8 0 33.20 8.50 9 -8 0 28.20 8.50 -9 8 0 41.80 7.40 -9 8 0 41.90 8.40 8 -8 0 6.20 4.90 8 -8 0 5.80 6.00 -8 8 0 11.50 5.90 -8 8 0 5.40 4.60 -8 8 0 10.70 5.30 7 -8 0 145.39 14.20 7 -8 0 161.38 11.50 7 -8 0 157.48 13.50 -7 8 0 137.39 11.70 -7 8 0 154.18 12.10 -7 8 0 179.78 14.10 -7 8 0 152.88 13.40 6 -8 0 75.19 9.00 6 -8 0 71.99 7.10 6 -8 0 70.59 9.50 -6 8 0 67.19 7.60 -6 8 0 77.79 9.20 -6 8 0 70.59 8.70 -6 8 0 58.39 8.00 5 -8 0 38.00 4.60 5 -8 0 49.80 7.60 5 -8 0 27.90 5.80 -5 8 0 32.20 6.20 -5 8 0 40.30 5.70 -5 8 0 40.90 6.70 -5 8 0 46.10 7.50 -5 8 0 45.80 7.20 4 -8 0 1050.29 41.80 4 -8 0 1012.30 42.30 4 -8 0 1030.90 43.30 -4 8 0 1088.79 44.30 -4 8 0 1027.80 42.80 -4 8 0 1069.19 42.20 -4 8 0 998.00 41.20 -4 8 0 1054.09 43.00 3 -8 0 253.17 14.50 3 -8 0 256.97 13.90 3 -8 0 257.27 14.40 -3 8 0 250.37 14.50 -3 8 0 244.78 13.50 -3 8 0 248.78 14.00 -3 8 0 249.97 14.80 -3 8 0 247.58 16.50 2 -8 0 14.30 3.90 2 -8 0 14.40 4.30 2 -8 0 13.80 4.20 -2 8 0 17.70 6.60 -2 8 0 12.10 4.30 -2 8 0 10.80 4.40 -2 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162.58 12.20 6 8 0 165.68 17.70 6 8 0 190.58 12.90 6 8 0 163.18 11.70 6 8 0 140.89 15.30 6 8 0 165.08 14.30 -7 -8 0 9.40 5.00 -7 -8 0 5.20 5.20 7 8 0 3.90 7.10 7 8 0 0.50 5.90 7 8 0 -0.10 4.90 7 8 0 6.40 8.00 7 8 0 12.90 5.80 -8 -8 0 10.10 5.90 -8 -8 0 6.00 5.30 8 8 0 1.10 5.50 8 8 0 7.90 8.00 8 8 0 3.80 7.00 8 8 0 17.00 8.40 -9 -8 0 84.19 11.40 -9 -8 0 112.59 12.90 9 8 0 86.89 14.30 9 8 0 91.49 15.00 9 8 0 72.19 13.00 9 8 0 60.69 13.60 -10 -8 0 64.09 10.50 -10 -8 0 33.50 8.60 10 8 0 63.49 13.20 10 8 0 45.70 10.80 -11 -8 0 36.10 9.40 -11 -8 0 40.20 9.50 11 8 0 70.59 13.60 11 8 0 57.99 14.30 10 -9 0 107.99 14.90 -10 9 0 103.79 11.90 -10 9 0 86.19 12.60 9 -9 0 96.89 13.40 9 -9 0 78.59 11.30 -9 9 0 75.79 11.40 -9 9 0 106.29 11.40 8 -9 0 31.50 9.30 8 -9 0 35.10 8.00 -8 9 0 29.40 7.70 -8 9 0 44.60 7.60 7 -9 0 176.88 13.80 7 -9 0 181.68 16.70 -7 9 0 138.19 13.30 -7 9 0 205.98 14.70 -7 9 0 185.08 12.60 6 -9 0 10.20 5.60 6 -9 0 12.10 5.70 -6 9 0 9.70 4.90 -6 9 0 9.10 5.30 -6 9 0 10.40 5.70 5 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7.70 2 3 -9 21.00 6.90 2 3 -9 28.10 6.10 -2 -3 9 35.70 6.90 -2 -3 9 19.20 7.30 -2 -3 9 24.20 6.50 -2 -3 9 22.10 5.90 1 3 -9 136.99 11.20 1 3 -9 121.59 12.20 1 3 -9 106.89 11.20 -1 -3 9 117.29 10.60 -1 -3 9 127.29 11.50 -1 -3 9 130.69 9.30 -1 -3 9 104.19 10.70 0 3 -9 -2.50 4.60 0 3 -9 0.00 3.60 0 3 -9 -0.60 5.30 0 -3 9 11.10 4.90 0 -3 9 0.70 5.30 0 -3 9 7.00 4.10 0 -3 9 1.30 3.90 -1 3 -9 -1.60 3.90 -1 3 -9 0.60 4.60 -1 3 -9 13.50 5.50 1 -3 9 1.80 3.70 1 -3 9 1.70 4.30 1 -3 9 4.50 3.90 1 -3 9 0.10 4.70 -2 3 -9 159.18 12.80 -2 3 -9 171.38 11.80 -2 3 -9 163.68 12.00 2 -3 9 196.78 11.70 2 -3 9 152.78 11.80 2 -3 9 167.88 13.10 -3 3 -9 2.50 3.80 -3 3 -9 1.40 4.40 -3 3 -9 2.10 4.50 3 -3 9 2.60 4.90 3 -3 9 4.80 4.30 3 -3 9 2.20 3.50 -4 3 -9 70.09 8.30 -4 3 -9 95.69 10.20 4 -3 9 61.79 9.20 4 -3 9 84.99 8.80 4 -3 9 69.29 8.70 -5 3 -9 203.78 13.50 -5 3 -9 187.08 13.70 5 -3 9 183.98 12.40 5 -3 9 166.78 12.70 5 -3 9 187.98 14.10 -6 3 -9 249.28 15.40 -6 3 -9 226.18 14.90 6 -3 9 216.38 14.10 6 -3 9 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-15 43.80 8.20 5 1 15 41.20 10.50 5 1 15 41.70 8.80 -6 -1 -15 19.10 8.70 -6 -1 -15 3.40 5.80 -6 -1 -15 7.80 6.70 6 1 15 12.50 7.60 6 1 15 13.00 8.10 -7 -1 -15 22.60 8.80 -7 -1 -15 11.70 6.10 -7 -1 -15 9.60 7.50 7 1 15 40.40 9.60 7 1 15 18.50 7.30 -8 -1 -15 11.40 6.40 -8 -1 -15 8.00 6.30 8 1 15 12.80 7.70 8 1 15 21.40 8.20 -1 -2 -15 0.60 5.10 -1 -2 -15 9.30 8.30 1 2 15 -3.80 6.10 1 2 15 2.90 6.50 1 2 15 5.20 7.60 -2 -2 -15 -8.30 6.60 -2 -2 -15 -1.40 5.00 2 2 15 1.90 6.60 2 2 15 -1.10 6.30 -3 -2 -15 38.00 9.60 -3 -2 -15 39.10 7.20 3 2 15 25.20 7.80 3 2 15 22.10 8.10 -4 -2 -15 10.90 5.40 -4 -2 -15 6.70 7.70 -4 -2 -15 5.60 5.80 4 2 15 3.30 6.90 4 2 15 0.60 6.10 -5 -2 -15 47.60 7.70 -5 -2 -15 49.10 10.50 -5 -2 -15 42.10 8.50 5 2 15 37.70 8.70 5 2 15 60.49 10.90 -6 -2 -15 6.60 7.40 -6 -2 -15 8.90 6.20 -6 -2 -15 16.20 5.90 6 2 15 4.70 8.30 6 2 15 13.30 6.90 -7 -2 -15 20.90 7.00 -7 -2 -15 16.30 6.00 7 2 15 20.50 7.30 7 2 15 3.90 8.00 -8 -2 -15 79.69 11.90 -8 -2 -15 51.19 8.20 8 2 15 47.60 10.00 8 2 15 54.19 11.00 0 -3 -15 23.90 6.30 0 3 15 26.40 8.20 0 3 15 30.40 8.90 -1 -3 -15 -2.60 4.30 -1 -3 -15 7.10 7.40 1 3 15 7.40 6.60 1 3 15 9.10 7.40 1 3 15 -3.50 6.90 -2 -3 -15 73.19 8.50 -2 -3 -15 88.39 12.70 2 3 15 88.99 12.50 2 3 15 91.39 12.30 -3 -3 -15 9.40 7.80 -3 -3 -15 3.30 4.50 3 3 15 -3.10 6.50 3 3 15 -4.20 5.70 -4 -3 -15 50.89 8.70 -4 -3 -15 76.49 11.80 -4 -3 -15 66.29 7.90 4 3 15 58.79 10.90 4 3 15 70.39 11.10 -5 -3 -15 8.30 6.20 -5 -3 -15 4.80 4.70 -5 -3 -15 12.30 7.80 5 3 15 -5.50 6.10 5 3 15 -0.10 5.70 -6 -3 -15 104.79 10.00 -6 -3 -15 108.49 12.00 -6 -3 -15 118.59 14.20 6 3 15 101.89 13.00 6 3 15 118.19 14.70 -7 -3 -15 33.50 6.50 -7 -3 -15 37.40 8.50 7 3 15 28.70 8.40 7 3 15 34.60 9.90 -8 -3 -15 16.50 5.60 -8 -3 -15 11.40 6.90 8 3 15 18.60 8.10 8 3 15 6.40 7.10 -9 -3 -15 12.30 6.90 -9 -3 -15 1.30 5.10 9 3 15 16.50 8.40 9 3 15 0.90 6.80 9 3 15 7.40 7.40 0 -4 -15 64.09 14.30 0 4 15 61.39 10.80 0 4 15 58.99 12.60 -1 -4 -15 19.30 8.50 1 4 15 0.90 7.00 1 4 15 22.80 7.40 1 4 15 18.70 7.90 -2 -4 -15 70.89 11.20 2 4 15 66.39 10.70 2 4 15 76.39 10.60 2 4 15 60.19 10.80 -3 -4 -15 168.58 16.40 3 4 15 189.48 17.30 3 4 15 188.88 17.80 -4 -4 -15 3.40 6.90 -4 -4 -15 0.00 5.10 4 4 15 7.30 6.60 4 4 15 -0.10 7.70 -5 -4 -15 31.10 7.60 -5 -4 -15 21.40 9.00 5 4 15 28.80 9.10 5 4 15 13.80 7.30 -6 -4 -15 12.00 5.60 -6 -4 -15 19.20 6.80 -6 -4 -15 24.40 8.40 6 4 15 13.80 7.90 6 4 15 22.80 8.20 -7 -4 -15 35.50 6.40 -7 -4 -15 39.60 8.50 7 4 15 43.70 9.60 7 4 15 51.49 10.20 -8 -4 -15 10.00 6.50 -8 -4 -15 0.40 4.00 8 4 15 11.40 7.10 8 4 15 6.40 7.60 8 4 15 5.70 6.80 -9 -4 -15 16.00 5.60 -9 -4 -15 8.70 6.60 9 4 15 7.50 7.30 9 4 15 11.50 7.70 0 -5 -15 2.10 7.90 0 -5 -15 15.00 7.90 0 5 15 17.40 7.90 0 5 15 13.60 7.60 -1 -5 -15 1.20 7.20 1 5 15 11.50 7.10 1 5 15 20.40 8.30 1 5 15 10.20 7.40 -2 -5 -15 34.90 9.50 2 5 15 54.29 10.60 2 5 15 45.90 10.40 2 5 15 60.09 10.10 -3 -5 -15 176.18 17.30 3 5 15 199.18 18.40 3 5 15 186.08 17.20 -4 -5 -15 0.50 5.10 -4 -5 -15 -6.70 6.50 4 5 15 0.20 6.50 4 5 15 4.10 6.70 -5 -5 -15 96.59 12.80 -5 -5 -15 95.09 10.60 5 5 15 97.39 12.80 5 5 15 120.49 14.70 -6 -5 -15 76.19 11.90 -6 -5 -15 97.99 11.10 6 5 15 93.29 13.00 6 5 15 82.69 11.90 -7 -5 -15 67.69 10.40 7 5 15 50.99 10.20 7 5 15 56.69 11.20 7 5 15 69.29 11.20 -8 -5 -15 22.40 7.90 8 5 15 19.60 8.00 8 5 15 27.20 9.10 8 5 15 18.70 8.50 -9 -5 -15 2.50 6.20 9 5 15 3.20 7.10 9 5 15 9.20 7.60 0 -6 -15 9.70 8.30 0 6 15 30.20 9.60 -1 -6 -15 1.50 6.80 -1 -6 -15 -4.10 5.80 1 6 15 14.30 8.10 1 6 15 14.20 8.10 1 6 15 3.90 6.80 -2 -6 -15 8.50 6.90 2 6 15 -1.70 5.90 2 6 15 -0.90 6.70 2 6 15 12.80 7.70 -3 -6 -15 11.20 7.30 3 6 15 17.10 8.10 3 6 15 10.00 7.40 -4 -6 -15 49.30 10.10 -4 -6 -15 47.60 12.40 4 6 15 67.99 11.30 4 6 15 77.79 12.50 -5 -6 -15 93.09 12.30 -5 -6 -15 97.69 10.90 5 6 15 86.79 12.40 5 6 15 77.19 12.00 -6 -6 -15 145.19 13.70 -6 -6 -15 115.49 13.90 6 6 15 123.69 14.20 6 6 15 109.99 14.40 -7 -6 -15 -1.20 5.00 7 6 15 2.10 6.60 7 6 15 -3.20 6.30 7 6 15 14.30 7.90 -8 -6 -15 87.29 11.70 8 6 15 113.99 14.70 8 6 15 95.69 12.90 -9 -6 -15 88.89 11.80 9 6 15 69.99 11.50 9 6 15 61.39 12.10 -1 -7 -15 16.50 8.10 -1 -7 -15 12.20 7.70 1 7 15 6.60 8.00 1 7 15 24.20 8.60 -2 -7 -15 72.59 11.40 -2 -7 -15 75.49 11.10 2 7 15 58.79 11.60 2 7 15 73.39 10.90 2 7 15 67.89 11.20 -3 -7 -15 98.59 13.10 3 7 15 85.19 11.90 3 7 15 106.19 14.40 3 7 15 71.89 11.80 -4 -7 -15 11.60 7.20 4 7 15 20.10 8.70 4 7 15 19.50 8.30 -5 -7 -15 -3.80 5.20 -5 -7 -15 -0.30 6.50 5 7 15 9.50 8.50 5 7 15 2.80 6.80 -6 -7 -15 -0.70 5.00 -6 -7 -15 1.80 6.70 6 7 15 5.10 6.90 6 7 15 9.00 8.70 6 7 15 -2.80 7.10 -7 -7 -15 0.90 5.40 7 7 15 -6.30 6.80 7 7 15 0.60 7.30 7 7 15 6.10 7.10 -8 -7 -15 32.10 8.10 8 7 15 29.80 9.10 8 7 15 26.70 9.20 -2 -8 -15 18.00 7.40 -2 -8 -15 16.00 7.10 2 8 15 25.50 8.80 2 8 15 4.20 8.00 2 8 15 15.50 8.30 -3 -8 -15 24.10 7.60 -3 -8 -15 50.59 10.30 3 8 15 44.90 10.40 3 8 15 30.00 8.80 3 8 15 58.89 11.90 -4 -8 -15 -3.20 6.10 4 8 15 -2.30 6.30 4 8 15 -0.80 7.40 -5 -8 -15 -0.30 5.60 -5 -8 -15 14.90 7.50 5 8 15 4.90 8.30 5 8 15 -2.20 6.60 -6 -8 -15 5.10 5.50 -6 -8 -15 12.70 7.30 6 8 15 12.90 8.50 6 8 15 11.80 8.10 6 8 15 10.70 7.60 -7 -8 -15 -2.60 5.10 -7 -8 -15 5.10 6.40 7 8 15 9.80 7.40 7 8 15 -3.20 7.10 -3 -9 -15 22.90 7.70 -3 -9 -15 16.20 7.60 3 9 15 29.20 8.50 3 9 15 23.30 9.20 3 9 15 22.00 9.50 -4 -9 -15 10.10 6.70 -4 -9 -15 4.80 5.60 4 9 15 11.00 8.30 4 9 15 11.50 7.90 -5 -9 -15 18.80 7.10 -5 -9 -15 39.70 9.50 -5 -9 -15 17.10 7.50 5 9 15 25.30 9.20 5 9 15 23.20 9.80 -6 -9 -15 69.29 10.40 -6 -9 -15 66.49 10.60 6 9 15 54.29 10.80 6 9 15 49.50 10.90 6 9 15 49.80 11.90 -5 -4 -16 0.60 9.10 5 4 16 2.00 6.60 -4 -5 -16 50.39 12.70 4 5 16 41.70 11.10 -5 -5 -16 13.80 9.80 -5 -5 -16 22.40 9.20 5 5 16 12.20 8.50 -6 -5 -16 135.09 18.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 26626 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.27557(2) 0.64216(2) 0.66566(2) 0.01533(7) Uani 1 1 d . . . . . N1 N 0.16594(16) 0.49644(15) 0.67339(15) 0.0161(3) Uani 1 1 d . . . . . N2 N 0.18962(16) 0.37497(15) 0.73773(15) 0.0138(3) Uani 1 1 d . . . . . N3 N 0.31216(16) 0.53034(15) 0.82562(15) 0.0151(3) Uani 1 1 d . . . . . N4 N 0.16072(17) 0.78087(15) 0.72741(15) 0.0161(3) Uani 1 1 d . . . . . N5 N 0.17074(17) 0.90121(15) 0.64470(15) 0.0159(3) Uani 1 1 d . . . . . N6 N 0.30975(17) 0.75447(16) 0.48223(15) 0.0177(3) Uani 1 1 d . . . . . C1 C 0.0432(2) 0.49388(19) 0.67357(19) 0.0187(4) Uani 1 1 d . . . . . C2 C -0.0102(2) 0.37109(19) 0.7381(2) 0.0200(4) Uani 1 1 d . . . . . H2 H -0.095562 0.343669 0.752122 0.024 Uiso 1 1 calc R U . . . C3 C 0.08555(19) 0.29698(18) 0.77791(18) 0.0161(4) Uani 1 1 d . . . . . C4 C -0.0181(2) 0.6106(2) 0.6110(2) 0.0299(5) Uani 1 1 d . . . . . H4A H 0.013030 0.686246 0.620294 0.045 Uiso 1 1 calc R U . . . H4B H -0.112897 0.602932 0.649464 0.045 Uiso 1 1 calc R U . . . H4C H 0.005324 0.619403 0.522331 0.045 Uiso 1 1 calc R U . . . C5 C 0.0852(2) 0.15922(19) 0.8501(2) 0.0224(4) Uani 1 1 d . . . . . H5A H 0.152339 0.115098 0.799820 0.034 Uiso 1 1 calc R U . . . H5B H -0.000160 0.120671 0.871015 0.034 Uiso 1 1 calc R U . . . H5C H 0.103348 0.151159 0.926844 0.034 Uiso 1 1 calc R U . . . C6 C 0.31672(18) 0.34608(18) 0.75412(18) 0.0149(4) Uani 1 1 d . . . . . H6A H 0.385979 0.381555 0.673395 0.018 Uiso 1 1 calc R U . . . H6B H 0.327035 0.252153 0.782586 0.018 Uiso 1 1 calc R U . . . C7 C 0.33036(18) 0.40292(18) 0.84877(18) 0.0142(4) Uani 1 1 d . . . . . C8 C 0.35718(19) 0.32802(19) 0.95492(19) 0.0178(4) Uani 1 1 d . . . . . H8 H 0.372335 0.239097 0.968168 0.021 Uiso 1 1 calc R U . . . C9 C 0.3616(2) 0.3846(2) 1.04185(19) 0.0210(4) Uani 1 1 d . . . . . H9 H 0.380217 0.335108 1.115115 0.025 Uiso 1 1 calc R U . . . C10 C 0.3386(2) 0.5141(2) 1.0199(2) 0.0207(4) Uani 1 1 d . . . . . H10 H 0.338142 0.554356 1.079237 0.025 Uiso 1 1 calc R U . . . C11 C 0.3162(2) 0.58395(19) 0.91072(19) 0.0191(4) Uani 1 1 d . . . . . H11 H 0.303126 0.673424 0.894885 0.023 Uiso 1 1 calc R U . . . C12 C 0.0405(2) 0.77042(19) 0.80921(18) 0.0182(4) Uani 1 1 d . . . . . C13 C -0.0263(2) 0.88400(19) 0.7783(2) 0.0212(4) Uani 1 1 d . . . . . H13 H -0.112975 0.901813 0.821408 0.025 Uiso 1 1 calc R U . . . C14 C 0.0591(2) 0.96506(19) 0.67266(19) 0.0189(4) Uani 1 1 d . . . . . C15 C -0.0031(2) 0.6512(2) 0.9149(2) 0.0254(5) Uani 1 1 d . . . . . H15A H 0.030807 0.576919 0.886537 0.038 Uiso 1 1 calc R U . . . H15B H -0.098364 0.646480 0.946272 0.038 Uiso 1 1 calc R U . . . H15C H 0.029571 0.651337 0.981687 0.038 Uiso 1 1 calc R U . . . C16 C 0.0402(2) 1.0974(2) 0.5957(2) 0.0261(5) Uani 1 1 d . . . . . H16A H 0.104382 1.155823 0.592929 0.039 Uiso 1 1 calc R U . . . H16B H -0.047661 1.125581 0.632746 0.039 Uiso 1 1 calc R U . . . H16C H 0.051654 1.097738 0.510891 0.039 Uiso 1 1 calc R U . . . C17 C 0.2948(2) 0.94411(19) 0.54793(18) 0.0184(4) Uani 1 1 d . . . . . H17A H 0.365616 0.921569 0.584921 0.022 Uiso 1 1 calc R U . . . H17B H 0.295115 1.038402 0.511872 0.022 Uiso 1 1 calc R U . . . C18 C 0.31942(19) 0.88343(19) 0.44605(18) 0.0171(4) Uani 1 1 d . . . . . C19 C 0.3513(2) 0.9556(2) 0.3221(2) 0.0236(4) Uani 1 1 d . . . . . H19 H 0.360650 1.045951 0.298377 0.028 Uiso 1 1 calc R U . . . C20 C 0.3697(2) 0.8953(2) 0.2325(2) 0.0268(5) Uani 1 1 d . . . . . H20 H 0.391820 0.943608 0.146822 0.032 Uiso 1 1 calc R U . . . C21 C 0.3553(2) 0.7637(2) 0.2701(2) 0.0249(5) Uani 1 1 d . . . . . H21 H 0.364981 0.720108 0.211048 0.030 Uiso 1 1 calc R U . . . C22 C 0.3267(2) 0.6969(2) 0.3951(2) 0.0229(4) Uani 1 1 d . . . . . H22 H 0.318589 0.606259 0.420558 0.027 Uiso 1 1 calc R U . . . Cl1 Cl 0.59005(5) 0.66118(5) 0.60260(5) 0.02083(11) Uani 1 1 d . . . . . O1 O 0.50395(18) 0.59531(18) 0.57072(16) 0.0385(4) Uani 1 1 d . . . . . O2 O 0.6345(2) 0.57075(19) 0.69553(18) 0.0418(5) Uani 1 1 d . . . . . O3 O 0.69569(19) 0.7160(2) 0.49304(18) 0.0489(5) Uani 1 1 d . . . . . O4 O 0.5181(2) 0.75819(18) 0.65103(19) 0.0554(6) Uani 1 1 d . . . . . Cl2 Cl 0.67018(5) 0.08234(5) 1.07264(5) 0.02265(11) Uani 1 1 d . . . . . O5 O 0.55425(17) 0.14870(16) 1.06019(17) 0.0343(4) Uani 1 1 d . . . . . O6 O 0.7794(2) 0.1626(2) 0.9921(3) 0.0688(8) Uani 1 1 d . . . . . O7 O 0.67804(19) -0.03302(15) 1.03964(18) 0.0371(4) Uani 1 1 d . . . . . O8 O 0.6678(2) 0.0508(2) 1.19832(19) 0.0516(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01959(12) 0.01098(11) 0.01397(11) -0.00119(8) -0.00612(9) 0.00016(8) N1 0.0206(8) 0.0119(8) 0.0167(8) -0.0013(6) -0.0101(7) 0.0014(6) N2 0.0172(8) 0.0110(7) 0.0144(8) -0.0033(6) -0.0073(6) 0.0007(6) N3 0.0159(8) 0.0131(8) 0.0162(8) -0.0040(6) -0.0055(6) 0.0003(6) N4 0.0220(9) 0.0108(7) 0.0132(8) -0.0007(6) -0.0052(7) -0.0007(6) N5 0.0220(9) 0.0106(7) 0.0131(8) -0.0015(6) -0.0051(7) -0.0008(6) N6 0.0200(9) 0.0164(8) 0.0143(8) -0.0037(6) -0.0039(7) 0.0014(7) C1 0.0217(10) 0.0176(10) 0.0194(10) -0.0061(8) -0.0104(8) 0.0026(8) C2 0.0176(10) 0.0195(10) 0.0257(11) -0.0066(8) -0.0108(8) -0.0004(8) C3 0.0183(10) 0.0154(9) 0.0155(9) -0.0054(7) -0.0058(8) -0.0009(7) C4 0.0345(13) 0.0194(11) 0.0408(14) -0.0029(10) -0.0258(11) 0.0048(9) C5 0.0235(11) 0.0135(9) 0.0280(11) -0.0018(8) -0.0097(9) -0.0019(8) C6 0.0150(9) 0.0136(9) 0.0176(9) -0.0060(7) -0.0069(7) 0.0032(7) C7 0.0111(8) 0.0139(9) 0.0171(9) -0.0048(7) -0.0039(7) -0.0002(7) C8 0.0170(9) 0.0158(9) 0.0204(10) -0.0043(8) -0.0075(8) 0.0013(7) C9 0.0222(10) 0.0243(11) 0.0181(10) -0.0045(8) -0.0105(8) 0.0005(8) C10 0.0214(10) 0.0258(11) 0.0213(10) -0.0128(9) -0.0101(8) 0.0023(8) C11 0.0201(10) 0.0164(9) 0.0234(10) -0.0085(8) -0.0083(8) 0.0014(8) C12 0.0217(10) 0.0160(9) 0.0154(9) -0.0034(8) -0.0052(8) -0.0003(8) C13 0.0222(10) 0.0171(10) 0.0217(10) -0.0048(8) -0.0058(8) 0.0023(8) C14 0.0255(11) 0.0139(9) 0.0206(10) -0.0059(8) -0.0114(8) 0.0025(8) C15 0.0256(11) 0.0183(10) 0.0199(10) 0.0018(8) 0.0010(9) -0.0005(9) C16 0.0340(13) 0.0144(10) 0.0299(12) -0.0024(9) -0.0157(10) 0.0048(9) C17 0.0227(10) 0.0146(9) 0.0156(9) -0.0013(8) -0.0049(8) -0.0052(8) C18 0.0152(9) 0.0170(9) 0.0170(9) -0.0026(8) -0.0044(8) -0.0019(7) C19 0.0268(11) 0.0206(10) 0.0182(10) 0.0005(8) -0.0058(9) -0.0039(9) C20 0.0273(12) 0.0335(12) 0.0139(10) -0.0008(9) -0.0045(9) -0.0043(10) C21 0.0242(11) 0.0332(12) 0.0187(10) -0.0127(9) -0.0040(9) -0.0001(9) C22 0.0259(11) 0.0201(10) 0.0213(10) -0.0082(8) -0.0044(9) 0.0010(8) Cl1 0.0191(2) 0.0192(2) 0.0231(2) -0.00807(19) -0.00354(19) -0.00177(18) O1 0.0391(10) 0.0498(11) 0.0272(9) -0.0005(8) -0.0169(8) -0.0209(9) O2 0.0506(12) 0.0482(11) 0.0422(11) -0.0202(9) -0.0335(10) 0.0194(9) O3 0.0395(11) 0.0666(14) 0.0338(10) -0.0219(10) 0.0102(8) -0.0275(10) O4 0.0786(16) 0.0272(10) 0.0410(11) -0.0140(9) 0.0034(11) 0.0179(10) Cl2 0.0240(3) 0.0187(2) 0.0304(3) -0.0121(2) -0.0115(2) 0.00242(19) O5 0.0356(10) 0.0275(9) 0.0428(10) -0.0090(8) -0.0214(8) 0.0125(7) O6 0.0373(12) 0.0466(13) 0.100(2) -0.0340(13) 0.0211(12) -0.0151(10) O7 0.0621(13) 0.0196(8) 0.0499(11) -0.0186(8) -0.0391(10) 0.0130(8) O8 0.0618(14) 0.0720(15) 0.0456(12) -0.0379(11) -0.0383(11) 0.0344(11) 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' 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 N4 Zn1 N1 111.56(7) . . ? N4 Zn1 N3 101.33(6) . . ? N1 Zn1 N3 90.33(6) . . ? N4 Zn1 N6 90.71(6) . . ? N1 Zn1 N6 100.41(7) . . ? N3 Zn1 N6 159.74(7) . . ? N4 Zn1 O1 141.33(6) . . ? N1 Zn1 O1 106.95(6) . . ? N3 Zn1 O1 81.62(6) . . ? N6 Zn1 O1 78.84(6) . . ? C1 N1 N2 105.73(16) . . ? C1 N1 Zn1 131.01(13) . . ? N2 N1 Zn1 117.33(12) . . ? C3 N2 N1 111.67(16) . . ? C3 N2 C6 129.13(16) . . ? N1 N2 C6 119.20(15) . . ? C11 N3 C7 118.50(17) . . ? C11 N3 Zn1 119.89(13) . . ? C7 N3 Zn1 121.60(13) . . ? C12 N4 N5 105.99(16) . . ? C12 N4 Zn1 129.26(13) . . ? N5 N4 Zn1 117.56(12) . . ? C14 N5 N4 111.19(16) . . ? C14 N5 C17 129.86(17) . . ? N4 N5 C17 118.86(16) . . ? C22 N6 C18 118.52(18) . . ? C22 N6 Zn1 118.82(14) . . ? C18 N6 Zn1 122.64(13) . . ? N1 C1 C2 109.76(18) . . ? N1 C1 C4 121.47(19) . . ? C2 C1 C4 128.8(2) . . ? C3 C2 C1 106.54(18) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? N2 C3 C2 106.30(17) . . ? N2 C3 C5 122.77(18) . . ? C2 C3 C5 130.93(19) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 110.40(15) . . ? N2 C6 H6A 109.6 . . ? C7 C6 H6A 109.6 . . ? N2 C6 H6B 109.6 . . ? C7 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? N3 C7 C8 121.75(18) . . ? N3 C7 C6 116.43(17) . . ? C8 C7 C6 121.81(17) . . ? C7 C8 C9 119.16(19) . . ? C7 C8 H8 120.4 . . ? C9 C8 H8 120.4 . . ? C10 C9 C8 118.91(19) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C11 C10 C9 119.05(19) . . ? C11 C10 H10 120.5 . . ? C9 C10 H10 120.5 . . ? N3 C11 C10 122.56(19) . . ? N3 C11 H11 118.7 . . ? C10 C11 H11 118.7 . . ? N4 C12 C13 109.89(18) . . ? N4 C12 C15 120.48(18) . . ? C13 C12 C15 129.62(19) . . ? C14 C13 C12 106.18(18) . . ? C14 C13 H13 126.9 . . ? C12 C13 H13 126.9 . . ? N5 C14 C13 106.75(17) . . ? N5 C14 C16 122.99(19) . . ? C13 C14 C16 130.2(2) . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N5 C17 C18 111.16(16) . . ? N5 C17 H17A 109.4 . . ? C18 C17 H17A 109.4 . . ? N5 C17 H17B 109.4 . . ? C18 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? N6 C18 C19 121.54(19) . . ? N6 C18 C17 116.55(17) . . ? C19 C18 C17 121.91(18) . . ? C18 C19 C20 119.6(2) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 118.8(2) . . ? C21 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C22 C21 C20 118.8(2) . . ? C22 C21 H21 120.6 . . ? C20 C21 H21 120.6 . . ? N6 C22 C21 122.7(2) . . ? N6 C22 H22 118.6 . . ? C21 C22 H22 118.6 . . ? O3 Cl1 O2 111.15(13) . . ? O3 Cl1 O4 110.66(13) . . ? O2 Cl1 O4 109.69(12) . . ? O3 Cl1 O1 108.48(11) . . ? O2 Cl1 O1 108.46(11) . . ? O4 Cl1 O1 108.31(14) . . ? Cl1 O1 Zn1 111.26(11) . . ? O6 Cl2 O8 109.79(16) . . ? O6 Cl2 O5 108.91(14) . . ? O8 Cl2 O5 109.45(11) . . ? O6 Cl2 O7 109.57(13) . . ? O8 Cl2 O7 109.36(12) . . ? O5 Cl2 O7 109.74(11) . . ? 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 N4 2.0507(16) . ? Zn1 N1 2.0519(17) . ? Zn1 N3 2.0649(16) . ? Zn1 N6 2.0720(17) . ? Zn1 O1 2.450(2) . ? N1 C1 1.342(3) . ? N1 N2 1.365(2) . ? N2 C3 1.345(2) . ? N2 C6 1.458(2) . ? N3 C11 1.346(3) . ? N3 C7 1.352(2) . ? N4 C12 1.336(3) . ? N4 N5 1.366(2) . ? N5 C14 1.346(3) . ? N5 C17 1.453(3) . ? N6 C22 1.342(3) . ? N6 C18 1.351(3) . ? C1 C2 1.394(3) . ? C1 C4 1.492(3) . ? C2 C3 1.384(3) . ? C2 H2 0.9500 . ? C3 C5 1.488(3) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.513(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.385(3) . ? C8 C9 1.391(3) . ? C8 H8 0.9500 . ? C9 C10 1.382(3) . ? C9 H9 0.9500 . ? C10 C11 1.378(3) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.398(3) . ? C12 C15 1.484(3) . ? C13 C14 1.380(3) . ? C13 H13 0.9500 . ? C14 C16 1.495(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.510(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.380(3) . ? C19 C20 1.386(3) . ? C19 H19 0.9500 . ? C20 C21 1.382(3) . ? C20 H20 0.9500 . ? C21 C22 1.380(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? Cl1 O3 1.4213(18) . ? Cl1 O2 1.4260(18) . ? Cl1 O4 1.4262(18) . ? Cl1 O1 1.4503(17) . ? Cl2 O6 1.418(2) . ? Cl2 O8 1.4247(19) . ? Cl2 O5 1.4301(17) . ? Cl2 O7 1.4360(16) . ? 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 C1 N1 N2 C3 0.0(2) . . . . ? Zn1 N1 N2 C3 155.90(13) . . . . ? C1 N1 N2 C6 179.96(16) . . . . ? Zn1 N1 N2 C6 -24.1(2) . . . . ? C12 N4 N5 C14 -0.6(2) . . . . ? Zn1 N4 N5 C14 152.49(13) . . . . ? C12 N4 N5 C17 176.16(17) . . . . ? Zn1 N4 N5 C17 -30.7(2) . . . . ? N2 N1 C1 C2 0.1(2) . . . . ? Zn1 N1 C1 C2 -151.14(15) . . . . ? N2 N1 C1 C4 -179.85(19) . . . . ? Zn1 N1 C1 C4 28.9(3) . . . . ? N1 C1 C2 C3 -0.2(2) . . . . ? C4 C1 C2 C3 179.8(2) . . . . ? N1 N2 C3 C2 -0.1(2) . . . . ? C6 N2 C3 C2 179.91(18) . . . . ? N1 N2 C3 C5 179.71(18) . . . . ? C6 N2 C3 C5 -0.3(3) . . . . ? C1 C2 C3 N2 0.2(2) . . . . ? C1 C2 C3 C5 -179.6(2) . . . . ? C3 N2 C6 C7 -106.4(2) . . . . ? N1 N2 C6 C7 73.6(2) . . . . ? C11 N3 C7 C8 -2.2(3) . . . . ? Zn1 N3 C7 C8 178.85(14) . . . . ? C11 N3 C7 C6 176.38(17) . . . . ? Zn1 N3 C7 C6 -2.5(2) . . . . ? N2 C6 C7 N3 -56.1(2) . . . . ? N2 C6 C7 C8 122.53(19) . . . . ? N3 C7 C8 C9 2.0(3) . . . . ? C6 C7 C8 C9 -176.55(18) . . . . ? C7 C8 C9 C10 0.3(3) . . . . ? C8 C9 C10 C11 -2.2(3) . . . . ? C7 N3 C11 C10 0.2(3) . . . . ? Zn1 N3 C11 C10 179.18(16) . . . . ? C9 C10 C11 N3 2.0(3) . . . . ? N5 N4 C12 C13 0.2(2) . . . . ? Zn1 N4 C12 C13 -148.60(15) . . . . ? N5 N4 C12 C15 -178.75(19) . . . . ? Zn1 N4 C12 C15 32.4(3) . . . . ? N4 C12 C13 C14 0.2(2) . . . . ? C15 C12 C13 C14 179.1(2) . . . . ? N4 N5 C14 C13 0.8(2) . . . . ? C17 N5 C14 C13 -175.57(19) . . . . ? N4 N5 C14 C16 -177.92(18) . . . . ? C17 N5 C14 C16 5.7(3) . . . . ? C12 C13 C14 N5 -0.6(2) . . . . ? C12 C13 C14 C16 178.0(2) . . . . ? C14 N5 C17 C18 -108.4(2) . . . . ? N4 N5 C17 C18 75.4(2) . . . . ? C22 N6 C18 C19 -2.7(3) . . . . ? Zn1 N6 C18 C19 175.34(16) . . . . ? C22 N6 C18 C17 177.86(18) . . . . ? Zn1 N6 C18 C17 -4.1(2) . . . . ? N5 C17 C18 N6 -53.0(2) . . . . ? N5 C17 C18 C19 127.6(2) . . . . ? N6 C18 C19 C20 2.2(3) . . . . ? C17 C18 C19 C20 -178.4(2) . . . . ? C18 C19 C20 C21 0.1(3) . . . . ? C19 C20 C21 C22 -1.7(3) . . . . ? C18 N6 C22 C21 1.0(3) . . . . ? Zn1 N6 C22 C21 -177.18(17) . . . . ? C20 C21 C22 N6 1.3(3) . . . . ? O3 Cl1 O1 Zn1 -135.43(12) . . . . ? O2 Cl1 O1 Zn1 103.72(12) . . . . ? O4 Cl1 O1 Zn1 -15.27(13) . . . . ?