#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:34:55 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296381 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572752.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_1572752 loop_ _publ_author_name 'Anju, Balakrishnan 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_issue 43 _journal_name_full 'Chemical science' _journal_page_first 18000 _journal_page_last 18007 _journal_paper_doi 10.1039/d4sc04853a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C23 H26 F3 N6 O3 S Zn, C F3 O3 S' _chemical_formula_sum 'C24 H26 F6 N6 O6 S2 Zn' _chemical_formula_weight 738.00 _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-2019/3 _audit_update_record ; 2024-05-16 deposited with the CCDC. 2024-10-03 downloaded from the CCDC. ; _cell_angle_alpha 84.920(2) _cell_angle_beta 84.334(2) _cell_angle_gamma 76.057(2) _cell_formula_units_Z 2 _cell_length_a 9.7462(6) _cell_length_b 11.2383(7) _cell_length_c 14.4759(9) _cell_measurement_reflns_used 9925 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.66 _cell_measurement_theta_min 2.42 _cell_volume 1527.87(16) _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 v817 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELX-2014-7 (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 0.992 _diffrn_measurement_device 'Bruker 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 0.0482 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 47607 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.453 _diffrn_reflns_theta_min 1.871 _exptl_absorpt_coefficient_mu 1.026 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.441 _refine_diff_density_min -0.360 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 410 _refine_ls_number_reflns 7639 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0326 _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^)+(0.0284P)^2^+0.9588P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0684 _refine_ls_wR_factor_ref 0.0767 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5917 _reflns_number_total 7639 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04853a2.cif _cod_data_source_block ABS1406 _cod_depositor_comments 'Adding full bibliography for 1572750--1572760.cif.' _cod_database_code 1572752 _shelx_shelxl_version_number 2019/3 _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 0.904 _shelx_estimated_absorpt_t_max 0.941 _shelx_res_file ; TITL abs1406_a.res in P-1 ABS1406.res created by SHELXL-2019/3 at 10:13:47 on 05-Mar-2024 REM Old TITL ABS1406 in P-1 REM SHELXT solution in P-1: R1 0.104, Rweak 0.006, Alpha 0.044 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C25 F6 N5 O6 S2 Zn CELL 0.71073 9.7462 11.2383 14.4759 84.92 84.334 76.057 ZERR 2 0.0006 0.0007 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H F N O S Zn UNIT 48 52 12 12 12 4 2 L.S. 20 PLAN 20 SIZE 0.06 0.07 0.1 TEMP -123 CONF LIST 4 MORE -1 BOND $H FMAP 2 53 ACTA OMIT 0 0 1 WGHT 0.028400 0.958800 FVAR 0.59029 ZN1 7 0.540119 0.681462 0.671498 11.00000 0.01951 0.01898 = 0.02176 -0.00191 0.00059 -0.00649 S1 6 0.331110 0.737751 0.519018 11.00000 0.01952 0.01955 = 0.02829 -0.00179 -0.00525 -0.00411 S2 6 0.161156 0.163501 0.880379 11.00000 0.02476 0.03360 = 0.01961 -0.00143 -0.00491 -0.00090 F1 3 0.101559 0.721349 0.623731 11.00000 0.03222 0.06193 = 0.05293 0.00022 0.00475 -0.01957 F2 3 0.067217 0.852861 0.507226 11.00000 0.02533 0.04584 = 0.06812 0.00009 -0.01141 0.00640 F3 3 0.109575 0.659461 0.487458 11.00000 0.03690 0.06012 = 0.07925 -0.02672 -0.01469 -0.02128 F4 3 0.406616 0.019886 0.835754 11.00000 0.04140 0.06897 = 0.08076 -0.04794 0.00156 0.00791 F5 3 0.396373 0.105794 0.963636 11.00000 0.03314 0.04389 = 0.05562 -0.01282 -0.02055 -0.00355 F6 3 0.297791 -0.043879 0.958017 11.00000 0.09224 0.03366 = 0.08960 0.02374 -0.05288 -0.02038 O1 5 0.397010 0.616138 0.555808 11.00000 0.02862 0.02246 = 0.03802 0.00295 -0.00306 -0.00076 O2 5 0.345529 0.831547 0.577131 11.00000 0.02803 0.02833 = 0.04622 -0.01358 -0.00094 -0.01088 O3 5 0.357316 0.762738 0.421567 11.00000 0.03365 0.04078 = 0.02973 0.00323 -0.00540 -0.00500 O4 5 0.087627 0.195161 0.968193 11.00000 0.03587 0.10409 = 0.03068 -0.01548 0.00167 0.01110 O5 5 0.212623 0.261173 0.828796 11.00000 0.06956 0.02848 = 0.04050 0.00572 -0.01790 -0.01645 O6 5 0.098223 0.093811 0.825650 11.00000 0.04355 0.05442 = 0.03453 0.00622 -0.01795 -0.02524 N1 4 0.614692 0.796913 0.746065 11.00000 0.02347 0.02043 = 0.01825 -0.00345 0.00130 -0.00597 N2 4 0.675397 0.883321 0.697014 11.00000 0.02067 0.01837 = 0.01949 -0.00277 -0.00145 -0.00648 N3 4 0.655065 0.726789 0.551225 11.00000 0.01770 0.02096 = 0.02009 -0.00440 -0.00228 -0.00498 N4 4 0.654945 0.510336 0.707776 11.00000 0.02042 0.02020 = 0.02393 -0.00218 -0.00015 -0.00446 N5 4 0.585349 0.427201 0.752579 11.00000 0.02562 0.01930 = 0.02345 0.00000 0.00199 -0.00346 N6 4 0.366925 0.662629 0.759815 11.00000 0.01896 0.01956 = 0.02681 -0.00516 0.00015 -0.00598 C1 1 0.675321 0.774072 0.827069 11.00000 0.02947 0.02696 = 0.01685 -0.00574 0.00067 -0.00477 C2 1 0.772777 0.846063 0.829149 11.00000 0.02722 0.03435 = 0.02091 -0.00686 -0.00402 -0.00743 AFIX 43 H2 2 0.829211 0.847709 0.878699 11.00000 -1.20000 AFIX 0 C3 1 0.771359 0.914152 0.745650 11.00000 0.01958 0.02464 = 0.02456 -0.00872 -0.00192 -0.00546 C4 1 0.635267 0.682995 0.900050 11.00000 0.05411 0.04035 = 0.02045 -0.00007 -0.00223 -0.01852 AFIX 137 H4A 2 0.533652 0.708300 0.918831 11.00000 -1.50000 H4B 2 0.689527 0.679205 0.954175 11.00000 -1.50000 H4C 2 0.656369 0.601788 0.874976 11.00000 -1.50000 AFIX 0 C5 1 0.855847 1.004709 0.708056 11.00000 0.02920 0.03559 = 0.03232 -0.00512 -0.00428 -0.01553 AFIX 137 H5A 2 0.917207 0.973189 0.653527 11.00000 -1.50000 H5B 2 0.914322 1.017463 0.755922 11.00000 -1.50000 H5C 2 0.791491 1.082940 0.690030 11.00000 -1.50000 AFIX 0 C6 1 0.628358 0.930292 0.605997 11.00000 0.02389 0.01780 = 0.02067 0.00002 -0.00491 -0.00646 AFIX 23 H6A 2 0.661020 1.006369 0.587017 11.00000 -1.20000 H6B 2 0.523393 0.951549 0.609773 11.00000 -1.20000 AFIX 0 C7 1 0.683933 0.838472 0.533329 11.00000 0.01627 0.02089 = 0.02082 -0.00018 -0.00666 -0.00417 C8 1 0.757261 0.868588 0.451985 11.00000 0.02381 0.03128 = 0.02272 0.00431 -0.00566 -0.01052 AFIX 43 H8 2 0.776093 0.947952 0.440992 11.00000 -1.20000 AFIX 0 C9 1 0.803269 0.782557 0.386449 11.00000 0.02372 0.04962 = 0.01810 -0.00118 -0.00097 -0.01031 AFIX 43 H9 2 0.853532 0.801849 0.329677 11.00000 -1.20000 AFIX 0 C10 1 0.774825 0.668132 0.405030 11.00000 0.02036 0.04056 = 0.02506 -0.01251 -0.00188 -0.00330 AFIX 43 H10 2 0.805777 0.607103 0.361254 11.00000 -1.20000 AFIX 0 C11 1 0.701364 0.643280 0.487382 11.00000 0.02175 0.02345 = 0.02759 -0.00825 -0.00323 -0.00248 AFIX 43 H11 2 0.682503 0.564067 0.499757 11.00000 -1.20000 AFIX 0 C12 1 0.790574 0.469963 0.726786 11.00000 0.02069 0.03241 = 0.03138 -0.00819 -0.00099 0.00109 C13 1 0.806209 0.361170 0.781956 11.00000 0.03190 0.04244 = 0.03853 0.00222 -0.00509 0.01166 AFIX 43 H13 2 0.891790 0.313189 0.804852 11.00000 -1.20000 AFIX 0 C14 1 0.674765 0.335804 0.797285 11.00000 0.04033 0.02932 = 0.02930 0.00457 0.00448 0.00688 C15 1 0.899512 0.539484 0.690925 11.00000 0.01775 0.04815 = 0.05389 -0.01564 0.00045 -0.00322 AFIX 137 H15A 2 0.928481 0.523536 0.625548 11.00000 -1.50000 H15B 2 0.982199 0.512952 0.727573 11.00000 -1.50000 H15C 2 0.859407 0.627627 0.696102 11.00000 -1.50000 AFIX 0 C16 1 0.626969 0.231072 0.850785 11.00000 0.06933 0.03770 = 0.05788 0.02449 0.01775 0.00809 AFIX 137 H16A 2 0.552688 0.262825 0.899103 11.00000 -1.50000 H16B 2 0.707526 0.176109 0.879844 11.00000 -1.50000 H16C 2 0.589353 0.185606 0.808487 11.00000 -1.50000 AFIX 0 C17 1 0.435838 0.441906 0.741037 11.00000 0.02684 0.01895 = 0.03316 -0.00303 0.00323 -0.00958 AFIX 23 H17A 2 0.406532 0.366640 0.767358 11.00000 -1.20000 H17B 2 0.421635 0.451072 0.673765 11.00000 -1.20000 AFIX 0 C18 1 0.342047 0.551612 0.787470 11.00000 0.02115 0.02356 = 0.02754 -0.00342 0.00124 -0.00735 C19 1 0.233117 0.538808 0.853204 11.00000 0.03242 0.03206 = 0.04269 -0.00412 0.00982 -0.01397 AFIX 43 H19 2 0.216765 0.459810 0.871611 11.00000 -1.20000 AFIX 0 C20 1 0.147938 0.642191 0.892042 11.00000 0.02980 0.04486 = 0.04862 -0.01178 0.01709 -0.01449 AFIX 43 H20 2 0.072937 0.634850 0.937730 11.00000 -1.20000 AFIX 0 C21 1 0.172943 0.755699 0.863836 11.00000 0.02426 0.03377 = 0.04509 -0.01478 0.00603 -0.00528 AFIX 43 H21 2 0.115678 0.827902 0.889531 11.00000 -1.20000 AFIX 0 C22 1 0.282577 0.762409 0.797667 11.00000 0.02362 0.02348 = 0.03447 -0.00790 -0.00046 -0.00526 AFIX 43 H22 2 0.299500 0.840840 0.777824 11.00000 -1.20000 AFIX 0 C23 1 0.142142 0.742980 0.535032 11.00000 0.02554 0.03431 = 0.04096 -0.00523 -0.00696 -0.00887 C24 1 0.323546 0.055792 0.911255 11.00000 0.03404 0.02597 = 0.04300 -0.00703 -0.01191 -0.00297 HKLF 4 REM abs1406_a.res in P-1 REM wR2 = 0.0767, GooF = S = 1.019, Restrained GooF = 1.019 for all data REM R1 = 0.0326 for 5917 Fo > 4sig(Fo) and 0.0533 for all 7639 data REM 410 parameters refined using 0 restraints END WGHT 0.0284 0.9588 REM Highest difference peak 0.441, deepest hole -0.360, 1-sigma level 0.063 Q1 1 0.2295 0.7424 0.5203 11.00000 0.05 0.44 Q2 1 0.2415 0.1004 0.8955 11.00000 0.05 0.37 Q3 1 0.3607 -0.0246 0.9010 11.00000 0.05 0.34 Q4 1 0.6096 0.5986 0.6894 11.00000 0.05 0.32 Q5 1 0.3822 0.4999 0.7620 11.00000 0.05 0.32 Q6 1 0.7593 0.7796 0.8263 11.00000 0.05 0.31 Q7 1 0.6005 0.5888 0.7007 11.00000 0.05 0.31 Q8 1 0.1353 0.2605 0.8471 11.00000 0.05 0.30 Q9 1 0.6619 0.8817 0.5721 11.00000 0.05 0.30 Q10 1 0.7011 0.8410 0.4822 11.00000 0.05 0.29 Q11 1 0.3986 0.0880 0.8017 11.00000 0.05 0.28 Q12 1 0.6666 0.7630 0.7784 11.00000 0.05 0.28 Q13 1 0.6172 0.7000 0.6044 11.00000 0.05 0.28 Q14 1 0.0628 0.1468 0.8577 11.00000 0.05 0.28 Q15 1 0.5833 0.7588 0.7210 11.00000 0.05 0.28 Q16 1 0.8208 0.9573 0.7241 11.00000 0.05 0.27 Q17 1 0.2219 0.2923 0.8225 11.00000 0.05 0.27 Q18 1 0.3371 0.6018 0.7652 11.00000 0.05 0.26 Q19 1 0.7186 0.6018 0.8985 11.00000 0.05 0.26 Q20 1 0.3277 0.7061 0.7745 11.00000 0.05 0.26 ; _shelx_res_checksum 78005 _shelx_hkl_file ; -2 0 0 3877.31 91.39 -2 0 0 3272.27 85.79 -2 0 0 3043.60 88.59 -2 0 0 3534.55 89.29 -2 0 0 3643.24 91.59 -2 0 0 3866.11 90.99 -2 0 0 3380.76 88.99 -2 0 0 3507.15 85.39 2 0 0 3654.83 89.89 2 0 0 3637.84 89.49 2 0 0 3623.64 84.79 2 0 0 3957.30 91.59 2 0 0 3703.43 90.89 2 0 0 3652.63 89.39 2 0 0 3680.13 92.19 -3 0 0 403.96 16.80 -3 0 0 373.26 18.80 -3 0 0 375.36 11.90 -3 0 0 377.56 17.70 -3 0 0 392.66 18.00 -3 0 0 416.56 17.60 -3 0 0 371.76 10.10 -3 0 0 380.86 10.20 -3 0 0 374.06 17.50 3 0 0 385.76 17.20 3 0 0 386.16 17.80 3 0 0 369.56 17.60 3 0 0 374.86 10.00 3 0 0 396.66 16.80 3 0 0 409.06 20.30 3 0 0 379.06 10.00 3 0 0 431.66 17.90 -4 0 0 4751.42 115.89 -4 0 0 4814.62 117.19 -4 0 0 4831.72 122.39 -4 0 0 4780.62 113.19 -4 0 0 4822.12 113.39 -4 0 0 4874.21 123.29 4 0 0 4935.81 125.59 4 0 0 4777.72 122.99 4 0 0 4699.23 127.69 4 0 0 4735.53 112.99 4 0 0 4735.23 112.89 4 0 0 4762.22 123.59 4 0 0 4749.22 125.09 -5 0 0 59.99 6.10 -5 0 0 48.50 2.90 -5 0 0 53.59 3.00 -5 0 0 50.89 5.20 5 0 0 51.79 10.40 5 0 0 58.49 11.30 5 0 0 53.39 2.60 5 0 0 81.59 12.70 5 0 0 53.79 2.60 5 0 0 49.99 13.50 5 0 0 46.30 10.70 -6 0 0 148.19 9.20 -6 0 0 174.08 10.20 -6 0 0 153.98 5.60 -6 0 0 163.18 5.60 6 0 0 125.19 16.70 6 0 0 137.29 20.50 6 0 0 160.78 17.60 6 0 0 150.48 4.40 6 0 0 142.59 17.20 6 0 0 160.18 5.20 -7 0 0 281.07 13.40 -7 0 0 262.67 7.90 -7 0 0 277.97 15.00 -7 0 0 243.18 13.50 -7 0 0 265.77 8.10 7 0 0 253.97 24.00 7 0 0 256.67 29.30 7 0 0 279.07 25.80 -8 0 0 102.59 10.50 -8 0 0 109.09 9.80 -8 0 0 120.19 11.20 8 0 0 97.49 18.70 8 0 0 128.89 21.80 8 0 0 106.69 23.20 -9 0 0 396.16 20.70 -9 0 0 448.26 19.60 -9 0 0 404.26 20.90 9 0 0 374.26 33.00 9 0 0 379.76 38.70 9 0 0 449.06 33.10 -10 0 0 109.79 12.40 -10 0 0 111.79 13.00 -10 0 0 136.59 12.60 10 0 0 107.19 22.20 10 0 0 135.59 24.10 10 0 0 147.09 29.00 -11 0 0 6.40 8.30 11 0 0 3.20 18.40 11 0 0 24.40 17.60 11 0 0 37.30 21.40 -12 0 0 13.90 9.10 12 0 0 11.40 21.90 12 -1 0 25.70 21.60 -12 1 0 0.00 9.10 11 -1 0 0.70 20.30 11 -1 0 2.30 19.00 -11 1 0 11.60 8.10 10 -1 0 10.60 15.50 10 -1 0 26.60 19.60 10 -1 0 18.00 17.10 -10 1 0 21.40 7.40 -10 1 0 38.00 9.10 -10 1 0 13.10 11.20 9 -1 0 24.90 19.30 9 -1 0 21.40 14.40 9 -1 0 49.70 17.50 -9 1 0 21.10 6.80 -9 1 0 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129.49 20.40 7 6 -3 114.19 20.00 -7 -6 3 124.39 13.00 -7 -6 3 109.69 12.40 -7 -6 3 111.89 9.00 -7 -6 3 103.99 11.80 6 6 -3 6.60 5.10 6 6 -3 5.80 10.80 6 6 -3 6.00 10.90 6 6 -3 23.00 12.00 6 6 -3 14.40 12.00 6 6 -3 2.40 4.00 -6 -6 3 -0.90 7.90 -6 -6 3 -2.10 7.60 -6 -6 3 10.50 6.50 -6 -6 3 8.30 4.20 5 6 -3 24.50 11.60 5 6 -3 34.60 11.60 5 6 -3 31.10 12.70 5 6 -3 31.50 6.10 5 6 -3 29.50 10.20 5 6 -3 26.20 5.60 -5 -6 3 17.30 4.90 -5 -6 3 22.80 7.00 -5 -6 3 20.80 8.50 -5 -6 3 23.60 8.80 4 6 -3 298.37 22.10 4 6 -3 343.07 21.90 4 6 -3 313.87 16.50 4 6 -3 364.96 16.80 4 6 -3 349.37 15.30 4 6 -3 322.67 22.30 -4 -6 3 327.87 21.20 -4 -6 3 298.77 19.70 -4 -6 3 320.67 16.00 -4 -6 3 317.07 14.20 3 6 -3 7.30 7.40 3 6 -3 -0.30 4.00 3 6 -3 5.10 6.80 3 6 -3 8.60 7.30 3 6 -3 3.20 5.50 3 6 -3 1.00 5.70 -3 -6 3 1.00 8.60 -3 -6 3 -2.40 4.90 -3 -6 3 -10.00 7.60 -3 -6 3 3.70 3.80 2 6 -3 298.87 19.30 2 6 -3 317.67 14.60 2 6 -3 273.37 16.80 2 6 -3 337.87 19.30 2 6 -3 317.57 10.50 2 6 -3 314.17 18.60 -2 -6 3 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4 48.30 9.80 -7 -6 4 57.29 10.30 6 6 -4 77.89 15.70 6 6 -4 89.09 18.00 6 6 -4 97.19 9.60 6 6 -4 64.59 15.80 6 6 -4 80.39 7.50 -6 -6 4 63.79 10.50 -6 -6 4 57.29 10.50 -6 -6 4 78.99 10.60 -6 -6 4 70.99 7.70 5 6 -4 145.19 19.40 5 6 -4 145.79 16.10 5 6 -4 128.59 18.10 5 6 -4 166.88 18.70 5 6 -4 176.98 11.70 5 6 -4 130.29 10.20 -5 -6 4 139.19 9.70 -5 -6 4 131.09 13.20 -5 -6 4 130.69 13.80 -5 -6 4 152.28 13.00 4 6 -4 416.26 24.90 4 6 -4 433.16 18.40 4 6 -4 419.46 21.10 4 6 -4 455.35 19.30 4 6 -4 437.26 26.20 4 6 -4 441.46 24.90 -4 -6 4 407.66 19.00 -4 -6 4 432.96 17.40 -4 -6 4 402.86 23.20 -4 -6 4 424.26 24.60 3 6 -4 934.11 34.40 3 6 -4 958.10 32.60 3 6 -4 857.91 34.90 3 6 -4 858.11 36.10 3 6 -4 909.91 29.50 -3 -6 4 910.51 29.80 -3 -6 4 896.81 36.30 -3 -6 4 880.21 28.90 -3 -6 4 852.11 34.30 2 6 -4 1242.68 42.00 2 6 -4 1173.98 36.70 2 6 -4 1164.28 39.20 2 6 -4 1164.18 41.70 2 6 -4 1245.18 43.00 2 6 -4 1240.18 32.10 -2 -6 4 1208.08 36.30 -2 -6 4 1157.58 35.70 -2 -6 4 1214.08 45.20 1 6 -4 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4 -1 18 74.19 24.70 5 -1 18 -10.80 21.60 3 0 -18 172.88 20.00 3 0 -18 93.89 25.80 -3 0 18 160.68 19.20 -3 0 18 176.48 25.80 2 0 -18 -6.90 18.60 2 0 -18 2.50 10.70 -2 0 18 4.70 10.50 -2 0 18 3.80 14.70 1 0 -18 4.30 10.40 1 0 -18 -35.30 15.80 -1 0 18 11.00 15.40 -1 0 18 8.90 19.00 -1 0 18 8.00 10.30 0 0 -18 7.50 16.70 0 0 -18 46.50 12.80 0 0 18 45.60 20.90 0 0 18 57.19 18.00 0 0 18 39.30 12.20 -1 0 -18 13.50 9.90 -1 0 -18 -1.10 15.30 1 0 18 7.00 16.50 1 0 18 7.80 15.00 1 0 18 11.50 10.50 -2 0 -18 118.09 16.00 -2 0 -18 95.09 22.30 2 0 18 114.79 16.80 2 0 18 107.39 21.70 2 0 18 104.79 25.70 -3 0 -18 77.49 19.50 -3 0 -18 80.69 16.10 -3 0 -18 80.19 13.60 3 0 18 121.59 25.40 3 0 18 116.59 21.20 -4 0 -18 43.90 18.20 -4 0 -18 39.40 13.30 -4 0 -18 54.99 12.40 4 0 18 44.10 22.40 4 0 18 75.29 22.60 -5 0 -18 4.40 13.60 -5 0 -18 61.19 12.30 -5 0 -18 39.70 13.60 5 0 18 58.99 27.10 5 0 18 67.69 24.60 3 -1 -18 9.30 18.40 -3 1 18 -0.50 13.80 -3 1 18 5.50 10.40 2 -1 -18 8.80 21.30 2 -1 -18 32.30 12.30 -2 1 18 30.00 15.50 -2 1 18 10.70 19.40 -2 1 18 28.90 12.80 1 -1 -18 61.39 14.00 1 -1 -18 64.09 22.30 -1 1 18 53.19 20.20 -1 1 18 86.29 20.30 -1 1 18 84.39 15.30 0 -1 -18 38.10 12.40 0 -1 -18 2.80 18.00 0 1 18 46.40 17.60 0 1 18 41.60 12.40 0 1 18 29.40 17.30 -1 -1 -18 -2.10 17.20 -1 -1 -18 35.60 11.50 1 1 18 39.70 11.80 1 1 18 48.90 17.40 1 1 18 42.00 18.40 -2 -1 -18 -10.00 14.30 -2 -1 -18 21.00 10.70 2 1 18 31.20 12.20 2 1 18 12.60 16.90 2 1 18 33.20 16.70 -3 -1 -18 74.79 19.60 -3 -1 -18 61.39 15.00 -3 -1 -18 78.99 13.70 3 1 18 90.69 18.30 3 1 18 79.19 21.90 3 1 18 77.19 19.40 -4 -1 -18 9.80 11.80 -4 -1 -18 25.70 10.60 -4 -1 -18 19.20 15.70 4 1 18 57.59 21.50 4 1 18 -6.40 21.30 -5 -1 -18 -6.10 13.10 -5 -1 -18 -1.90 10.00 -5 -1 -18 3.50 8.20 5 1 18 -11.60 19.50 5 1 18 12.50 19.60 3 -2 -18 19.60 11.90 3 -2 -18 12.70 20.60 -3 2 18 -19.60 16.60 -3 2 18 23.40 11.60 -3 2 18 29.40 16.90 2 -2 -18 -19.30 18.50 2 -2 -18 8.20 10.90 -2 2 18 13.30 15.00 -2 2 18 2.70 17.10 -2 2 18 3.40 9.90 1 -2 -18 120.79 17.40 1 -2 -18 62.69 21.60 -1 2 18 55.09 19.60 -1 2 18 133.19 23.30 -1 2 18 100.69 16.40 0 -2 -18 -23.60 15.00 0 -2 -18 10.70 10.20 0 2 18 14.60 16.50 0 2 18 13.80 15.40 0 2 18 8.50 10.80 -1 -2 -18 35.90 11.50 -1 -2 -18 14.00 16.80 1 2 18 42.70 12.60 1 2 18 35.20 17.00 1 2 18 51.79 17.90 -2 -2 -18 187.98 27.30 -2 -2 -18 212.48 21.00 2 2 18 239.88 28.40 2 2 18 168.08 19.00 2 2 18 198.38 28.20 -3 -2 -18 41.10 11.90 -3 -2 -18 17.30 17.40 -3 -2 -18 30.40 12.70 3 2 18 38.00 16.60 3 2 18 35.90 17.60 3 2 18 35.40 19.30 -4 -2 -18 -3.10 7.70 -4 -2 -18 3.00 10.90 -4 -2 -18 -7.00 13.30 4 2 18 -21.40 12.10 4 2 18 -7.90 15.20 -5 -2 -18 5.70 12.30 -5 -2 -18 10.80 14.20 -5 -2 -18 29.10 10.00 5 2 18 -9.60 21.30 5 2 18 19.10 19.10 6 2 18 -6.40 22.50 2 -3 -18 216.18 33.40 2 -3 -18 263.67 24.70 -2 3 18 284.77 30.80 -2 3 18 265.57 23.60 -2 3 18 338.97 33.60 1 -3 -18 165.58 19.40 1 -3 -18 160.88 28.90 -1 3 18 132.39 23.10 -1 3 18 171.18 27.20 -1 3 18 181.38 19.70 0 -3 -18 18.80 11.50 0 -3 -18 -12.60 15.90 0 3 18 7.00 10.80 0 3 18 24.40 16.20 0 3 18 18.40 15.70 -1 -3 -18 9.00 10.10 -1 -3 -18 -17.00 15.60 1 3 18 16.70 11.20 1 3 18 -4.70 13.80 1 3 18 -1.60 13.50 -2 -3 -18 -18.00 13.90 -2 -3 -18 6.60 9.60 2 3 18 3.80 14.90 2 3 18 4.30 10.80 2 3 18 22.10 15.60 -3 -3 -18 2.10 8.60 -3 -3 -18 -6.40 11.80 -3 -3 -18 -8.30 16.70 3 3 18 54.69 21.40 3 3 18 6.40 15.30 -4 -3 -18 -10.70 11.80 -4 -3 -18 0.00 8.70 -4 -3 -18 -2.70 14.20 4 3 18 8.90 17.30 4 3 18 -2.00 15.50 -5 -3 -18 -26.60 11.90 -5 -3 -18 -1.90 12.30 -5 -3 -18 -11.10 7.50 5 3 18 18.00 15.40 5 3 18 -8.40 15.90 5 3 18 -30.90 19.50 6 3 18 -65.39 22.50 2 -4 -18 31.40 12.50 2 -4 -18 0.10 23.10 -2 4 18 13.90 11.70 -2 4 18 -17.50 15.30 -2 4 18 36.50 16.50 1 -4 -18 5.60 10.10 1 -4 -18 -9.10 20.00 -1 4 18 14.70 14.50 -1 4 18 2.90 9.90 -1 4 18 -19.70 14.40 0 -4 -18 -19.30 15.40 0 -4 -18 5.60 10.20 0 4 18 -17.70 9.10 0 4 18 7.70 14.00 0 4 18 38.20 18.10 -1 -4 -18 123.99 17.00 -1 -4 -18 117.09 26.00 1 4 18 158.58 24.40 1 4 18 127.99 17.20 1 4 18 95.99 22.70 -2 -4 -18 92.19 15.10 -2 -4 -18 103.29 22.30 -2 -4 -18 88.59 22.60 2 4 18 139.29 25.80 2 4 18 91.89 21.00 2 4 18 70.89 14.70 -3 -4 -18 53.99 12.80 -3 -4 -18 51.79 22.00 -3 -4 -18 47.80 16.30 3 4 18 63.39 18.40 3 4 18 59.69 21.00 -4 -4 -18 33.50 10.60 -4 -4 -18 22.00 17.40 -4 -4 -18 18.40 13.40 4 4 18 62.19 20.50 4 4 18 43.30 19.90 -5 -4 -18 -0.70 8.10 -5 -4 -18 -6.80 11.10 -5 -4 -18 -27.70 12.20 5 4 18 5.10 17.20 5 4 18 39.90 19.10 1 -5 -18 74.99 15.40 1 -5 -18 47.50 23.80 -1 5 18 85.79 19.70 -1 5 18 70.19 15.50 0 -5 -18 36.40 13.30 0 -5 -18 25.00 22.40 0 5 18 42.10 12.90 0 5 18 47.50 16.80 0 5 18 7.50 15.40 -1 -5 -18 4.00 9.80 -1 -5 -18 -20.10 15.90 1 5 18 14.10 17.40 1 5 18 12.50 14.50 1 5 18 4.00 11.10 -2 -5 -18 28.70 19.10 -2 -5 -18 28.40 17.60 -2 -5 -18 56.39 13.50 2 5 18 46.00 15.80 2 5 18 71.79 20.40 -3 -5 -18 129.79 17.00 -3 -5 -18 102.69 19.30 -3 -5 -18 69.39 22.00 3 5 18 75.59 21.70 3 5 18 111.39 22.50 -4 -5 -18 7.30 14.10 -4 -5 -18 -7.10 16.30 4 5 18 22.20 16.40 4 5 18 13.40 17.50 -5 -5 -18 -8.30 15.00 -5 -5 -18 -16.80 12.80 -5 -5 -18 9.90 9.10 5 5 18 20.10 19.00 5 5 18 -12.10 16.30 0 -6 -18 3.70 10.60 0 6 18 -0.50 10.10 0 6 18 29.90 15.60 -1 -6 -18 22.30 11.20 -1 -6 -18 -18.80 17.60 1 6 18 17.60 12.00 1 6 18 31.80 17.00 -2 -6 -18 -19.20 15.10 -2 -6 -18 -1.10 9.60 -2 -6 -18 -9.40 17.60 2 6 18 -20.30 13.50 -3 -6 -18 -35.60 13.20 -3 -6 -18 12.80 9.90 -3 -6 -18 10.20 18.50 3 6 18 5.50 15.80 3 6 18 -0.50 17.40 -4 -6 -18 17.50 10.20 -4 -6 -18 -1.90 13.60 -4 -6 -18 -24.00 17.60 4 6 18 49.00 22.50 4 6 18 -2.90 16.40 0 1 -19 -18.40 15.80 0 1 -19 11.90 10.90 0 -1 19 -2.40 17.00 0 -1 19 -8.10 10.10 -1 1 -19 137.39 18.40 -1 1 -19 129.79 24.60 1 -1 19 144.79 29.30 1 -1 19 165.38 20.00 1 -1 19 148.89 24.10 -2 1 -19 104.69 16.20 2 -1 19 134.19 23.10 2 -1 19 78.89 26.20 1 0 -19 61.39 15.10 -1 0 19 -2.70 19.10 0 0 -19 16.80 11.10 0 0 -19 -7.70 16.80 0 0 19 -3.70 16.10 0 0 19 -7.00 9.70 0 0 19 19.90 16.70 -1 0 -19 6.10 11.10 -1 0 -19 -17.80 15.60 1 0 19 23.60 18.00 1 0 19 17.60 11.30 1 0 19 11.30 15.50 -2 0 -19 10.80 10.10 -2 0 -19 -11.20 14.70 2 0 19 7.40 14.60 2 0 19 -11.20 15.90 -3 0 -19 8.40 11.00 3 0 19 -3.90 15.90 3 0 19 9.40 14.60 1 -1 -19 -3.50 10.20 -1 1 19 1.10 11.20 -1 1 19 -5.00 15.90 0 -1 -19 29.60 12.10 0 -1 -19 15.80 18.80 0 1 19 38.70 13.50 0 1 19 53.09 18.30 0 1 19 60.99 22.50 -1 -1 -19 214.08 31.00 -1 -1 -19 241.98 23.20 1 1 19 264.37 34.20 1 1 19 263.97 30.20 1 1 19 245.38 22.60 -2 -1 -19 20.90 11.20 -2 -1 -19 16.80 17.90 2 1 19 53.39 19.70 2 1 19 5.20 15.10 -3 -1 -19 -1.30 9.60 -3 -1 -19 -30.40 13.70 3 1 19 33.90 16.60 3 1 19 -16.90 14.70 -1 2 19 -20.60 15.60 0 -2 -19 22.90 22.40 0 -2 -19 69.49 14.70 0 2 19 41.40 13.40 0 2 19 18.70 16.60 0 2 19 36.80 19.50 -1 -2 -19 20.20 11.90 -1 -2 -19 -8.70 16.80 1 2 19 -0.80 15.30 1 2 19 16.20 16.60 1 2 19 32.50 12.50 -2 -2 -19 3.20 9.60 -2 -2 -19 -32.10 16.60 2 2 19 2.80 13.80 2 2 19 23.70 18.10 -3 -2 -19 9.20 9.70 -3 -2 -19 2.40 18.80 3 2 19 -2.30 16.10 3 2 19 23.80 19.50 0 -3 -19 16.70 12.30 0 3 19 28.20 12.40 0 3 19 -11.00 15.50 0 3 19 36.00 19.20 -1 -3 -19 56.49 14.00 -1 -3 -19 17.80 22.20 1 3 19 59.69 19.30 1 3 19 20.40 16.50 1 3 19 36.90 13.20 -2 -3 -19 -20.80 15.00 -2 -3 -19 -5.40 9.50 2 3 19 41.80 19.20 2 3 19 -8.90 14.70 -3 -3 -19 23.00 18.50 -3 -3 -19 23.60 11.50 3 3 19 57.19 20.60 3 3 19 41.90 19.40 -1 -4 -19 6.90 10.40 1 4 19 -6.80 16.30 -2 -4 -19 58.39 15.80 2 4 19 60.39 20.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 1363 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 0.54012(2) 0.68146(2) 0.67150(2) 0.01986(6) Uani 1 1 d . . . . . S1 S 0.33111(5) 0.73775(4) 0.51902(3) 0.02230(11) Uani 1 1 d . . . . . S2 S 0.16116(5) 0.16350(5) 0.88038(3) 0.02682(12) Uani 1 1 d . . . . . F1 F 0.10156(14) 0.72135(14) 0.62373(10) 0.0484(4) Uani 1 1 d . . . . . F2 F 0.06722(14) 0.85286(13) 0.50723(11) 0.0487(4) Uani 1 1 d . . . . . F3 F 0.10957(15) 0.65946(15) 0.48746(12) 0.0550(4) Uani 1 1 d . . . . . F4 F 0.40662(16) 0.01989(16) 0.83575(13) 0.0651(5) Uani 1 1 d . . . . . F5 F 0.39637(14) 0.10579(13) 0.96364(10) 0.0434(3) Uani 1 1 d . . . . . F6 F 0.2978(2) -0.04388(14) 0.95802(13) 0.0695(5) Uani 1 1 d . . . . . O1 O 0.39701(15) 0.61614(13) 0.55581(11) 0.0309(3) Uani 1 1 d . . . . . O2 O 0.34553(15) 0.83155(14) 0.57713(11) 0.0329(3) Uani 1 1 d . . . . . O3 O 0.35732(16) 0.76274(15) 0.42157(10) 0.0355(4) Uani 1 1 d . . . . . O4 O 0.08763(19) 0.1952(2) 0.96819(12) 0.0612(6) Uani 1 1 d . . . . . O5 O 0.2126(2) 0.26117(15) 0.82880(12) 0.0449(4) Uani 1 1 d . . . . . O6 O 0.09822(18) 0.09381(16) 0.82565(11) 0.0414(4) Uani 1 1 d . . . . . N1 N 0.61469(17) 0.79691(14) 0.74607(11) 0.0206(3) Uani 1 1 d . . . . . N2 N 0.67540(16) 0.88332(14) 0.69701(11) 0.0191(3) Uani 1 1 d . . . . . N3 N 0.65507(16) 0.72679(14) 0.55123(11) 0.0193(3) Uani 1 1 d . . . . . N4 N 0.65494(17) 0.51034(15) 0.70778(11) 0.0216(3) Uani 1 1 d . . . . . N5 N 0.58535(17) 0.42720(15) 0.75258(11) 0.0235(4) Uani 1 1 d . . . . . N6 N 0.36692(16) 0.66263(15) 0.75982(11) 0.0214(3) Uani 1 1 d . . . . . C1 C 0.6753(2) 0.77407(19) 0.82707(13) 0.0247(4) Uani 1 1 d . . . . . C2 C 0.7728(2) 0.8461(2) 0.82915(14) 0.0270(4) Uani 1 1 d . . . . . H2 H 0.829211 0.847709 0.878699 0.032 Uiso 1 1 calc R U . . . C3 C 0.7714(2) 0.91415(18) 0.74565(14) 0.0224(4) Uani 1 1 d . . . . . C4 C 0.6353(3) 0.6830(2) 0.90005(15) 0.0372(5) Uani 1 1 d . . . . . H4A H 0.533652 0.708300 0.918831 0.056 Uiso 1 1 calc R U . . . H4B H 0.689527 0.679205 0.954175 0.056 Uiso 1 1 calc R U . . . H4C H 0.656369 0.601788 0.874976 0.056 Uiso 1 1 calc R U . . . C5 C 0.8558(2) 1.0047(2) 0.70806(15) 0.0307(5) Uani 1 1 d . . . . . H5A H 0.917207 0.973189 0.653527 0.046 Uiso 1 1 calc R U . . . H5B H 0.914322 1.017463 0.755922 0.046 Uiso 1 1 calc R U . . . H5C H 0.791491 1.082940 0.690030 0.046 Uiso 1 1 calc R U . . . C6 C 0.6284(2) 0.93029(17) 0.60600(13) 0.0204(4) Uani 1 1 d . . . . . H6A H 0.661020 1.006369 0.587017 0.024 Uiso 1 1 calc R U . . . H6B H 0.523393 0.951549 0.609773 0.024 Uiso 1 1 calc R U . . . C7 C 0.68393(19) 0.83847(17) 0.53333(13) 0.0191(4) Uani 1 1 d . . . . . C8 C 0.7573(2) 0.8686(2) 0.45198(13) 0.0254(4) Uani 1 1 d . . . . . H8 H 0.776093 0.947952 0.440992 0.030 Uiso 1 1 calc R U . . . C9 C 0.8033(2) 0.7826(2) 0.38645(14) 0.0303(5) Uani 1 1 d . . . . . H9 H 0.853532 0.801849 0.329677 0.036 Uiso 1 1 calc R U . . . C10 C 0.7748(2) 0.6681(2) 0.40503(14) 0.0287(5) Uani 1 1 d . . . . . H10 H 0.805777 0.607103 0.361254 0.034 Uiso 1 1 calc R U . . . C11 C 0.7014(2) 0.64328(19) 0.48738(14) 0.0243(4) Uani 1 1 d . . . . . H11 H 0.682503 0.564067 0.499757 0.029 Uiso 1 1 calc R U . . . C12 C 0.7906(2) 0.4700(2) 0.72679(15) 0.0291(5) Uani 1 1 d . . . . . C13 C 0.8062(3) 0.3612(2) 0.78196(17) 0.0413(6) Uani 1 1 d . . . . . H13 H 0.891790 0.313189 0.804852 0.050 Uiso 1 1 calc R U . . . C14 C 0.6748(3) 0.3358(2) 0.79729(16) 0.0365(5) Uani 1 1 d . . . . . C15 C 0.8995(2) 0.5395(2) 0.69093(18) 0.0402(6) Uani 1 1 d . . . . . H15A H 0.928481 0.523536 0.625548 0.060 Uiso 1 1 calc R U . . . H15B H 0.982199 0.512952 0.727573 0.060 Uiso 1 1 calc R U . . . H15C H 0.859407 0.627627 0.696102 0.060 Uiso 1 1 calc R U . . . C16 C 0.6270(3) 0.2311(2) 0.8508(2) 0.0618(9) Uani 1 1 d . . . . . H16A H 0.552688 0.262825 0.899103 0.093 Uiso 1 1 calc R U . . . H16B H 0.707526 0.176109 0.879844 0.093 Uiso 1 1 calc R U . . . H16C H 0.589353 0.185606 0.808487 0.093 Uiso 1 1 calc R U . . . C17 C 0.4358(2) 0.44191(18) 0.74104(15) 0.0259(4) Uani 1 1 d . . . . . H17A H 0.406532 0.366640 0.767358 0.031 Uiso 1 1 calc R U . . . H17B H 0.421635 0.451072 0.673765 0.031 Uiso 1 1 calc R U . . . C18 C 0.3420(2) 0.55161(18) 0.78747(14) 0.0238(4) Uani 1 1 d . . . . . C19 C 0.2331(2) 0.5388(2) 0.85320(17) 0.0354(5) Uani 1 1 d . . . . . H19 H 0.216765 0.459810 0.871611 0.042 Uiso 1 1 calc R U . . . C20 C 0.1479(2) 0.6422(2) 0.89204(18) 0.0410(6) Uani 1 1 d . . . . . H20 H 0.072937 0.634850 0.937730 0.049 Uiso 1 1 calc R U . . . C21 C 0.1729(2) 0.7557(2) 0.86384(17) 0.0345(5) Uani 1 1 d . . . . . H21 H 0.115678 0.827902 0.889531 0.041 Uiso 1 1 calc R U . . . C22 C 0.2826(2) 0.76241(19) 0.79767(15) 0.0270(4) Uani 1 1 d . . . . . H22 H 0.299500 0.840840 0.777824 0.032 Uiso 1 1 calc R U . . . C23 C 0.1421(2) 0.7430(2) 0.53503(16) 0.0328(5) Uani 1 1 d . . . . . C24 C 0.3235(2) 0.0558(2) 0.91125(17) 0.0341(5) 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 0.01951(12) 0.01898(12) 0.02176(12) -0.00191(8) 0.00059(8) -0.00649(9) S1 0.0195(2) 0.0196(2) 0.0283(3) -0.00179(19) -0.00525(19) -0.00411(19) S2 0.0248(3) 0.0336(3) 0.0196(2) -0.0014(2) -0.00491(19) -0.0009(2) F1 0.0322(7) 0.0619(10) 0.0529(9) 0.0002(7) 0.0048(7) -0.0196(7) F2 0.0253(7) 0.0458(9) 0.0681(10) 0.0001(7) -0.0114(7) 0.0064(6) F3 0.0369(8) 0.0601(10) 0.0792(11) -0.0267(9) -0.0147(8) -0.0213(7) F4 0.0414(9) 0.0690(11) 0.0808(12) -0.0479(10) 0.0016(8) 0.0079(8) F5 0.0331(7) 0.0439(8) 0.0556(9) -0.0128(7) -0.0206(6) -0.0035(6) F6 0.0922(13) 0.0337(9) 0.0896(13) 0.0237(8) -0.0529(11) -0.0204(9) O1 0.0286(8) 0.0225(8) 0.0380(9) 0.0030(6) -0.0031(7) -0.0008(6) O2 0.0280(8) 0.0283(8) 0.0462(9) -0.0136(7) -0.0009(7) -0.0109(6) O3 0.0336(9) 0.0408(9) 0.0297(8) 0.0032(7) -0.0054(7) -0.0050(7) O4 0.0359(10) 0.1041(17) 0.0307(9) -0.0155(10) 0.0017(8) 0.0111(10) O5 0.0696(12) 0.0285(9) 0.0405(10) 0.0057(7) -0.0179(9) -0.0164(8) O6 0.0435(10) 0.0544(11) 0.0345(9) 0.0062(8) -0.0179(7) -0.0252(8) N1 0.0235(8) 0.0204(8) 0.0182(8) -0.0034(6) 0.0013(6) -0.0060(7) N2 0.0207(8) 0.0184(8) 0.0195(8) -0.0028(6) -0.0015(6) -0.0065(6) N3 0.0177(8) 0.0210(8) 0.0201(8) -0.0044(6) -0.0023(6) -0.0050(6) N4 0.0204(8) 0.0202(8) 0.0239(8) -0.0022(7) -0.0002(6) -0.0045(7) N5 0.0256(9) 0.0193(8) 0.0235(8) 0.0000(7) 0.0020(7) -0.0035(7) N6 0.0190(8) 0.0196(8) 0.0268(9) -0.0052(7) 0.0001(6) -0.0060(6) C1 0.0295(11) 0.0270(11) 0.0169(9) -0.0057(8) 0.0007(8) -0.0048(9) C2 0.0272(11) 0.0344(12) 0.0209(10) -0.0069(8) -0.0040(8) -0.0074(9) C3 0.0196(9) 0.0246(10) 0.0246(10) -0.0087(8) -0.0019(8) -0.0055(8) C4 0.0541(15) 0.0403(13) 0.0204(11) -0.0001(9) -0.0022(10) -0.0185(12) C5 0.0292(11) 0.0356(12) 0.0323(12) -0.0051(9) -0.0043(9) -0.0155(10) C6 0.0239(10) 0.0178(9) 0.0207(9) 0.0000(7) -0.0049(8) -0.0065(8) C7 0.0163(9) 0.0209(9) 0.0208(9) -0.0002(7) -0.0067(7) -0.0042(7) C8 0.0238(10) 0.0313(11) 0.0227(10) 0.0043(8) -0.0057(8) -0.0105(9) C9 0.0237(10) 0.0496(14) 0.0181(10) -0.0012(9) -0.0010(8) -0.0103(10) C10 0.0204(10) 0.0406(13) 0.0251(10) -0.0125(9) -0.0019(8) -0.0033(9) C11 0.0217(10) 0.0235(10) 0.0276(10) -0.0083(8) -0.0032(8) -0.0025(8) C12 0.0207(10) 0.0324(12) 0.0314(11) -0.0082(9) -0.0010(8) 0.0011(9) C13 0.0319(13) 0.0424(14) 0.0385(13) 0.0022(11) -0.0051(10) 0.0117(11) C14 0.0403(13) 0.0293(12) 0.0293(12) 0.0046(9) 0.0045(10) 0.0069(10) C15 0.0177(10) 0.0481(15) 0.0539(15) -0.0156(12) 0.0005(10) -0.0032(10) C16 0.069(2) 0.0377(15) 0.0579(18) 0.0245(13) 0.0177(15) 0.0081(14) C17 0.0268(10) 0.0190(10) 0.0332(11) -0.0030(8) 0.0032(9) -0.0096(8) C18 0.0212(10) 0.0236(10) 0.0275(10) -0.0034(8) 0.0012(8) -0.0073(8) C19 0.0324(12) 0.0321(12) 0.0427(13) -0.0041(10) 0.0098(10) -0.0140(10) C20 0.0298(12) 0.0449(14) 0.0486(15) -0.0118(12) 0.0171(11) -0.0145(11) C21 0.0243(11) 0.0338(12) 0.0451(14) -0.0148(10) 0.0060(10) -0.0053(9) C22 0.0236(10) 0.0235(10) 0.0345(11) -0.0079(9) -0.0005(9) -0.0053(8) C23 0.0255(11) 0.0343(12) 0.0410(13) -0.0052(10) -0.0070(10) -0.0089(10) C24 0.0340(12) 0.0260(11) 0.0430(13) -0.0070(10) -0.0119(10) -0.0030(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' F F 0.0171 0.0103 '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' 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 N4 Zn1 N6 93.56(6) . . ? N4 Zn1 N1 104.81(6) . . ? N6 Zn1 N1 98.81(6) . . ? N4 Zn1 N3 101.48(6) . . ? N6 Zn1 N3 158.89(6) . . ? N1 Zn1 N3 91.64(6) . . ? O3 S1 O1 116.11(9) . . ? O3 S1 O2 115.60(10) . . ? O1 S1 O2 111.88(9) . . ? O3 S1 C23 104.32(10) . . ? O1 S1 C23 103.92(10) . . ? O2 S1 C23 102.98(10) . . ? O4 S2 O6 116.05(12) . . ? O4 S2 O5 114.50(13) . . ? O6 S2 O5 114.46(10) . . ? O4 S2 C24 103.58(11) . . ? O6 S2 C24 103.20(10) . . ? O5 S2 C24 102.58(11) . . ? C1 N1 N2 105.38(15) . . ? C1 N1 Zn1 129.58(13) . . ? N2 N1 Zn1 117.57(11) . . ? C3 N2 N1 111.38(15) . . ? C3 N2 C6 129.85(16) . . ? N1 N2 C6 118.74(14) . . ? C11 N3 C7 118.22(17) . . ? C11 N3 Zn1 119.34(13) . . ? C7 N3 Zn1 122.44(13) . . ? C12 N4 N5 105.89(16) . . ? C12 N4 Zn1 131.27(14) . . ? N5 N4 Zn1 118.49(12) . . ? C14 N5 N4 111.14(17) . . ? C14 N5 C17 129.44(18) . . ? N4 N5 C17 119.24(15) . . ? C22 N6 C18 118.53(17) . . ? C22 N6 Zn1 119.42(13) . . ? C18 N6 Zn1 121.80(13) . . ? N1 C1 C2 110.05(18) . . ? N1 C1 C4 121.07(18) . . ? C2 C1 C4 128.88(19) . . ? C3 C2 C1 106.56(18) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? N2 C3 C2 106.63(17) . . ? N2 C3 C5 122.83(18) . . ? C2 C3 C5 130.53(18) . . ? 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 112.13(15) . . ? N2 C6 H6A 109.2 . . ? C7 C6 H6A 109.2 . . ? N2 C6 H6B 109.2 . . ? C7 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? N3 C7 C8 121.90(18) . . ? N3 C7 C6 116.65(16) . . ? C8 C7 C6 121.43(17) . . ? C7 C8 C9 119.46(19) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C10 C9 C8 118.66(19) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? C11 C10 C9 119.30(19) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? N3 C11 C10 122.46(19) . . ? N3 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? N4 C12 C13 109.4(2) . . ? N4 C12 C15 121.4(2) . . ? C13 C12 C15 129.2(2) . . ? C14 C13 C12 107.0(2) . . ? C14 C13 H13 126.5 . . ? C12 C13 H13 126.5 . . ? N5 C14 C13 106.5(2) . . ? N5 C14 C16 122.3(2) . . ? C13 C14 C16 131.2(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 113.17(16) . . ? N5 C17 H17A 108.9 . . ? C18 C17 H17A 108.9 . . ? N5 C17 H17B 108.9 . . ? C18 C17 H17B 108.9 . . ? H17A C17 H17B 107.8 . . ? N6 C18 C19 121.49(19) . . ? N6 C18 C17 117.07(17) . . ? C19 C18 C17 121.41(18) . . ? C18 C19 C20 119.3(2) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C21 C20 C19 119.3(2) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C22 C21 C20 118.6(2) . . ? C22 C21 H21 120.7 . . ? C20 C21 H21 120.7 . . ? N6 C22 C21 122.8(2) . . ? N6 C22 H22 118.6 . . ? C21 C22 H22 118.6 . . ? F1 C23 F2 107.61(19) . . ? F1 C23 F3 107.49(19) . . ? F2 C23 F3 108.56(18) . . ? F1 C23 S1 111.23(15) . . ? F2 C23 S1 110.52(15) . . ? F3 C23 S1 111.30(16) . . ? F6 C24 F4 107.3(2) . . ? F6 C24 F5 107.66(19) . . ? F4 C24 F5 107.75(19) . . ? F6 C24 S2 111.68(17) . . ? F4 C24 S2 110.88(16) . . ? F5 C24 S2 111.40(15) . . ? 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 2.0314(16) . ? Zn1 N6 2.0559(16) . ? Zn1 N1 2.0577(16) . ? Zn1 N3 2.0685(16) . ? S1 O3 1.4239(16) . ? S1 O1 1.4421(15) . ? S1 O2 1.4458(15) . ? S1 C23 1.821(2) . ? S2 O4 1.4260(17) . ? S2 O6 1.4334(16) . ? S2 O5 1.4354(17) . ? S2 C24 1.814(2) . ? F1 C23 1.325(3) . ? F2 C23 1.325(3) . ? F3 C23 1.326(3) . ? F4 C24 1.326(3) . ? F5 C24 1.330(2) . ? F6 C24 1.320(3) . ? N1 C1 1.342(2) . ? N1 N2 1.367(2) . ? N2 C3 1.349(2) . ? N2 C6 1.451(2) . ? N3 C11 1.344(2) . ? N3 C7 1.349(2) . ? N4 C12 1.338(3) . ? N4 N5 1.366(2) . ? N5 C14 1.340(3) . ? N5 C17 1.451(3) . ? N6 C22 1.345(2) . ? N6 C18 1.347(2) . ? C1 C2 1.392(3) . ? C1 C4 1.495(3) . ? C2 C3 1.372(3) . ? C2 H2 0.9500 . ? C3 C5 1.492(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 1.508(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.375(3) . ? C8 C9 1.380(3) . ? C8 H8 0.9500 . ? C9 C10 1.378(3) . ? C9 H9 0.9500 . ? C10 C11 1.371(3) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.385(3) . ? C12 C15 1.492(3) . ? C13 C14 1.371(4) . ? 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 1.513(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.380(3) . ? C19 C20 1.383(3) . ? C19 H19 0.9500 . ? C20 C21 1.375(3) . ? C20 H20 0.9500 . ? C21 C22 1.374(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _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 -0.1(2) . . . . ? Zn1 N1 N2 C3 -152.81(13) . . . . ? C1 N1 N2 C6 -178.28(16) . . . . ? Zn1 N1 N2 C6 29.0(2) . . . . ? C12 N4 N5 C14 -1.0(2) . . . . ? Zn1 N4 N5 C14 -160.24(14) . . . . ? C12 N4 N5 C17 -176.54(17) . . . . ? Zn1 N4 N5 C17 24.3(2) . . . . ? N2 N1 C1 C2 0.3(2) . . . . ? Zn1 N1 C1 C2 148.57(15) . . . . ? N2 N1 C1 C4 179.99(18) . . . . ? Zn1 N1 C1 C4 -31.8(3) . . . . ? N1 C1 C2 C3 -0.5(2) . . . . ? C4 C1 C2 C3 179.9(2) . . . . ? N1 N2 C3 C2 -0.3(2) . . . . ? C6 N2 C3 C2 177.72(18) . . . . ? N1 N2 C3 C5 178.76(18) . . . . ? C6 N2 C3 C5 -3.3(3) . . . . ? C1 C2 C3 N2 0.4(2) . . . . ? C1 C2 C3 C5 -178.5(2) . . . . ? C3 N2 C6 C7 107.9(2) . . . . ? N1 N2 C6 C7 -74.3(2) . . . . ? C11 N3 C7 C8 0.7(3) . . . . ? Zn1 N3 C7 C8 -178.25(13) . . . . ? C11 N3 C7 C6 179.12(16) . . . . ? Zn1 N3 C7 C6 0.2(2) . . . . ? N2 C6 C7 N3 55.4(2) . . . . ? N2 C6 C7 C8 -126.13(18) . . . . ? N3 C7 C8 C9 -0.1(3) . . . . ? C6 C7 C8 C9 -178.47(18) . . . . ? C7 C8 C9 C10 -0.4(3) . . . . ? C8 C9 C10 C11 0.4(3) . . . . ? C7 N3 C11 C10 -0.8(3) . . . . ? Zn1 N3 C11 C10 178.22(15) . . . . ? C9 C10 C11 N3 0.2(3) . . . . ? N5 N4 C12 C13 0.9(2) . . . . ? Zn1 N4 C12 C13 156.40(16) . . . . ? N5 N4 C12 C15 -178.66(19) . . . . ? Zn1 N4 C12 C15 -23.2(3) . . . . ? N4 C12 C13 C14 -0.5(3) . . . . ? C15 C12 C13 C14 179.0(2) . . . . ? N4 N5 C14 C13 0.7(2) . . . . ? C17 N5 C14 C13 175.6(2) . . . . ? N4 N5 C14 C16 -179.0(2) . . . . ? C17 N5 C14 C16 -4.1(4) . . . . ? C12 C13 C14 N5 -0.1(3) . . . . ? C12 C13 C14 C16 179.5(3) . . . . ? C14 N5 C17 C18 115.8(2) . . . . ? N4 N5 C17 C18 -69.6(2) . . . . ? C22 N6 C18 C19 -0.1(3) . . . . ? Zn1 N6 C18 C19 174.02(16) . . . . ? C22 N6 C18 C17 177.97(18) . . . . ? Zn1 N6 C18 C17 -7.9(2) . . . . ? N5 C17 C18 N6 58.8(2) . . . . ? N5 C17 C18 C19 -123.1(2) . . . . ? N6 C18 C19 C20 -0.4(3) . . . . ? C17 C18 C19 C20 -178.4(2) . . . . ? C18 C19 C20 C21 0.5(4) . . . . ? C19 C20 C21 C22 -0.1(4) . . . . ? C18 N6 C22 C21 0.5(3) . . . . ? Zn1 N6 C22 C21 -173.75(17) . . . . ? C20 C21 C22 N6 -0.4(3) . . . . ? O3 S1 C23 F1 -179.86(15) . . . . ? O1 S1 C23 F1 58.05(18) . . . . ? O2 S1 C23 F1 -58.77(18) . . . . ? O3 S1 C23 F2 -60.41(17) . . . . ? O1 S1 C23 F2 177.51(15) . . . . ? O2 S1 C23 F2 60.69(17) . . . . ? O3 S1 C23 F3 60.30(18) . . . . ? O1 S1 C23 F3 -61.79(18) . . . . ? O2 S1 C23 F3 -178.60(16) . . . . ? O4 S2 C24 F6 62.2(2) . . . . ? O6 S2 C24 F6 -59.16(19) . . . . ? O5 S2 C24 F6 -178.38(17) . . . . ? O4 S2 C24 F4 -178.21(17) . . . . ? O6 S2 C24 F4 60.41(18) . . . . ? O5 S2 C24 F4 -58.80(18) . . . . ? O4 S2 C24 F5 -58.2(2) . . . . ? O6 S2 C24 F5 -179.59(16) . . . . ? O5 S2 C24 F5 61.19(19) . . . . ?