#------------------------------------------------------------------------------ #$Date: 2021-11-10 11:51:09 +0200 (Wed, 10 Nov 2021) $ #$Revision: 270562 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565159.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_1565159 loop_ _publ_author_name 'Soldevila-Sanmart\'in, Joan' 'Guerrero, Miguel' 'Choquesillo-Lazarte, Duane' 'Giner Planas, Jos\'e' 'Pons, Josefina' _publ_section_title ; Dimeric metallacycles and coordination polymers: Zn(II), Cd(II) and Hg(II) complexes of two positional isomers of a flexible N,O-hybrid bispyrazole derived ligand ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119549 _journal_paper_doi 10.1016/j.ica.2020.119549 _journal_volume 506 _journal_year 2020 _chemical_formula_moiety 'C22 H30 Cl2 Hg N4 O2, 0.5[C2H6O]' _chemical_formula_sum 'C23 H33 Cl2 Hg N4 O2.5' _chemical_formula_weight 677.02 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 99.661(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1617(19) _cell_length_b 13.094(2) _cell_length_c 18.698(4) _cell_measurement_reflns_used 529 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 24.21 _cell_measurement_theta_min 2.70 _cell_volume 2694.0(8) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_collection 'Bruker Apex3 (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_molecular_graphics 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1006 _diffrn_reflns_av_unetI/netI 0.0569 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _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 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 37205 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.026 _diffrn_reflns_theta_max 25.026 _diffrn_reflns_theta_min 2.418 _diffrn_source 'high brilliance microfocus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.940 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4502 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1071 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.6040. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.669 _exptl_crystal_description block _exptl_crystal_F_000 1332 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.851 _refine_diff_density_min -0.977 _refine_diff_density_rms 0.115 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 284 _refine_ls_number_reflns 4760 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0800 _refine_ls_R_factor_gt 0.0409 _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^)+(0.0227P)^2^+7.4982P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.0844 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3161 _reflns_number_total 4760 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-506-1195461.cif _cod_data_source_block js250 _cod_original_cell_volume 2693.8(8) _cod_original_sg_symbol_H-M P2(1)/n _cod_original_formula_sum 'C23 H33 Cl2 Hg N4 O2.50' _cod_database_code 1565159 _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_max 0.648 _shelx_estimated_absorpt_t_min 0.588 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C7(H7A,H7B), C8(H8A,H8B) 2.b Aromatic/amide H refined with riding coordinates: C13(H13), C12(H12), C20(H20), C3(H3), C11(H11), C10(H10) 2.c Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL JS250.res in P2(1)/n js250.res created by SHELXL-2018/3 at 21:18:21 on 28-Jul-2019 CELL 0.71073 11.1617 13.0936 18.6976 90 99.661 90 ZERR 4 0.0019 0.002 0.0035 0 0.007 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C Cl H Hg N O UNIT 92 8 132 4 16 10 L.S. 10 PLAN 11 SIZE 0.1 0.1 0.08 TEMP 25(2) BOND $H LIST 4 ABIN fmap 2 acta SHEL 999 0.84 OMIT -1 2 1 OMIT 0 2 0 OMIT 2 0 2 OMIT 2 2 0 OMIT 1 2 1 OMIT 1 0 1 REM REM REM WGHT 0.022700 7.498200 FVAR 0.30015 HG1 4 0.565143 0.406065 0.749954 11.00000 0.06196 0.03922 = 0.06367 -0.00225 0.01548 -0.00037 CL1 2 0.412348 0.325260 0.662709 11.00000 0.08365 0.05088 = 0.06458 0.00229 0.00056 -0.01088 CL2 2 0.778210 0.429137 0.751979 11.00000 0.06563 0.05878 = 0.17274 0.03056 0.05388 0.01090 O2 6 0.124415 0.574246 0.643369 11.00000 0.05087 0.06153 = 0.06851 -0.01457 0.01242 -0.00159 O1 6 0.516776 0.587620 0.652577 11.00000 0.05840 0.04399 = 0.05385 -0.00491 0.00861 -0.00327 C17 1 -0.033544 0.635875 0.701755 11.00000 0.05814 0.04073 = 0.05552 0.00607 0.00505 -0.00213 AFIX 23 H17A 3 -0.063653 0.566319 0.700947 11.00000 -1.20000 H17B 3 -0.049332 0.667688 0.746094 11.00000 -1.20000 AFIX 0 N4 5 -0.100124 0.690977 0.639975 11.00000 0.04823 0.03797 = 0.04614 -0.00132 0.00612 -0.00125 N2 5 0.512214 0.642854 0.797096 11.00000 0.06042 0.03178 = 0.04280 -0.00771 0.00765 0.00691 C6 1 0.609369 0.671453 0.758494 11.00000 0.06020 0.03251 = 0.06606 -0.00644 0.00889 -0.00064 AFIX 23 H6A 3 0.672359 0.619677 0.766411 11.00000 -1.20000 H6B 3 0.644769 0.735354 0.778007 11.00000 -1.20000 AFIX 0 N1 5 0.479472 0.542049 0.802096 11.00000 0.05487 0.03312 = 0.05173 0.00120 0.01225 0.00523 N3 5 -0.099309 0.794955 0.639888 11.00000 0.06192 0.03384 = 0.05003 -0.00144 0.00954 0.00125 C15 1 0.246238 0.580536 0.632536 11.00000 0.04797 0.05928 = 0.07119 0.00797 0.01107 0.01371 AFIX 23 H15A 3 0.274323 0.512649 0.622773 11.00000 -1.20000 H15B 3 0.295935 0.604786 0.676855 11.00000 -1.20000 AFIX 0 C16 1 0.100022 0.633413 0.702781 11.00000 0.05594 0.04030 = 0.04719 -0.00128 0.00391 0.00583 AFIX 23 H16A 3 0.130433 0.702318 0.699288 11.00000 -1.20000 H16B 3 0.140584 0.603718 0.747943 11.00000 -1.20000 AFIX 0 C7 1 0.565967 0.683482 0.677746 11.00000 0.06268 0.04492 = 0.06653 -0.00399 0.01439 -0.00487 AFIX 23 H7A 3 0.504463 0.736375 0.668527 11.00000 -1.20000 H7B 3 0.633150 0.701791 0.653431 11.00000 -1.20000 AFIX 0 C13 1 0.169409 0.711317 0.538318 11.00000 0.06551 0.05339 = 0.05924 -0.00372 -0.00728 0.00694 AFIX 43 H13 3 0.095834 0.710045 0.555410 11.00000 -1.20000 AFIX 0 C14 1 0.264138 0.650383 0.570960 11.00000 0.06144 0.03819 = 0.04137 -0.00458 -0.00147 0.00241 C12 1 0.182230 0.773758 0.480997 11.00000 0.11564 0.07012 = 0.06912 0.01103 -0.00676 0.00790 AFIX 43 H12 3 0.118081 0.815218 0.460223 11.00000 -1.20000 AFIX 0 C20 1 -0.195843 0.735781 0.533910 11.00000 0.07168 0.06861 = 0.04581 -0.00184 -0.00153 -0.00324 AFIX 43 H20 3 -0.239346 0.734437 0.486918 11.00000 -1.20000 AFIX 0 C8 1 0.478475 0.582386 0.575593 11.00000 0.06243 0.06477 = 0.05302 -0.00808 0.01775 -0.00427 AFIX 23 H8A 3 0.455011 0.512566 0.562752 11.00000 -1.20000 H8B 3 0.547322 0.598928 0.552230 11.00000 -1.20000 AFIX 0 C4 1 0.434141 0.702676 0.825938 11.00000 0.06271 0.03755 = 0.05290 -0.00850 0.00202 0.00813 C1 1 0.382591 0.541139 0.835015 11.00000 0.06575 0.04691 = 0.04585 0.00149 0.01154 0.01223 C9 1 0.373869 0.652115 0.545329 11.00000 0.06974 0.05088 = 0.04604 -0.00193 0.01362 -0.00414 C21 1 -0.158443 0.821285 0.574546 11.00000 0.08501 0.04780 = 0.04609 0.00227 -0.00319 0.00921 C5 1 0.446060 0.817447 0.827237 11.00000 0.09253 0.03793 = 0.11144 -0.01396 0.02233 0.01036 AFIX 137 H5A 3 0.523363 0.836273 0.854801 11.00000 -1.50000 H5B 3 0.382171 0.846612 0.849216 11.00000 -1.50000 H5C 3 0.440232 0.842497 0.778521 11.00000 -1.50000 AFIX 0 C2 1 0.320669 0.444083 0.848604 11.00000 0.08492 0.05355 = 0.09020 0.00882 0.04357 0.00414 AFIX 137 H2A 3 0.377727 0.399260 0.877199 11.00000 -1.50000 H2B 3 0.289433 0.411928 0.803152 11.00000 -1.50000 H2C 3 0.254917 0.458473 0.874224 11.00000 -1.50000 AFIX 0 C3 1 0.352179 0.640218 0.850729 11.00000 0.06295 0.05357 = 0.05277 -0.00580 0.00980 0.01181 AFIX 43 H3 3 0.288306 0.660297 0.873714 11.00000 -1.20000 AFIX 0 C11 1 0.287096 0.774980 0.454987 11.00000 0.12678 0.10502 = 0.05915 0.03313 -0.01602 -0.01389 AFIX 43 H11 3 0.294703 0.816123 0.415453 11.00000 -1.20000 AFIX 0 C10 1 0.385126 0.714755 0.486949 11.00000 0.09181 0.10582 = 0.05877 0.00524 0.01860 -0.01962 AFIX 43 H10 3 0.457960 0.716693 0.469048 11.00000 -1.20000 AFIX 0 C18 1 -0.156745 0.653942 0.575909 11.00000 0.05013 0.05023 = 0.05797 -0.00872 0.00545 -0.00392 C19 1 -0.167167 0.541860 0.560866 11.00000 0.08833 0.06597 = 0.08230 -0.02429 -0.01089 -0.01350 AFIX 137 H19A 3 -0.088505 0.514722 0.557258 11.00000 -1.50000 H19B 3 -0.221544 0.530557 0.516055 11.00000 -1.50000 H19C 3 -0.198145 0.508334 0.599627 11.00000 -1.50000 AFIX 0 C22 1 -0.175762 0.932355 0.553553 11.00000 0.15957 0.05856 = 0.07360 0.01334 -0.02318 0.01599 AFIX 137 H22A 3 -0.201572 0.969581 0.592511 11.00000 -1.50000 H22B 3 -0.236377 0.938081 0.510771 11.00000 -1.50000 H22C 3 -0.100346 0.960003 0.544034 11.00000 -1.50000 AFIX 0 HKLF 4 REM JS250.res in P2(1)/n REM wR2 = 0.084358, GooF = S = 1.01079, Restrained GooF = 1.01079 for all data REM R1 = 0.040917 for 3161 Fo > 4sig(Fo) and 0.079977 for all 4760 data REM 284 parameters refined using 0 restraints END WGHT 0.0227 7.4893 REM Highest difference peak 0.851, deepest hole -0.977, 1-sigma level 0.115 Q1 1 0.5619 0.7803 0.7485 11.00000 0.05 0.85 Q2 1 0.3205 0.4073 0.7475 11.00000 0.05 0.82 Q3 1 0.6221 0.4181 0.7770 11.00000 0.05 0.71 Q4 1 0.4959 0.2981 0.7237 11.00000 0.05 0.52 Q5 1 0.4663 0.3464 0.6977 11.00000 0.05 0.49 Q6 1 0.4995 0.3605 0.6713 11.00000 0.05 0.49 Q7 1 0.5548 0.4187 0.7148 11.00000 0.05 0.48 Q8 1 0.5006 0.5026 0.7304 11.00000 0.05 0.47 Q9 1 0.0610 0.4791 0.6046 11.00000 0.05 0.45 Q10 1 0.4683 0.2749 0.6572 11.00000 0.05 0.44 Q11 1 0.3741 0.7035 0.4072 11.00000 0.05 0.42 ; _shelx_res_checksum 62269 _shelx_hkl_file ; 2 0 0 4093.71 184.086 4 -2 0 0 4199.77 183.485 4 -2 0 0 4079.28 178.293 1 -3 0 0 0.09643 3.48898 1 3 0 0 -0.1824 7.63864 4 -3 0 0 2.85821 8.40977 5 -3 0 0 4.67166 5.99642 4 -4 0 0 225.880 25.6348 5 -4 0 0 262.743 17.8340 1 -4 0 0 263.143 26.4279 4 4 0 0 179.327 25.7801 4 -5 0 0 13.0601 13.3011 4 -5 0 0 1.85670 8.97833 5 5 0 0 0.11530 13.5080 4 -5 0 0 2.35075 6.68081 1 -6 0 0 1696.21 100.712 5 -6 0 0 1799.73 86.5366 1 -6 0 0 1987.62 103.485 4 6 0 0 1833.76 104.526 4 7 0 0 2.31390 18.1318 4 -7 0 0 -8.1636 19.2514 4 -7 0 0 1.05906 8.41522 1 -7 0 0 3.78204 10.8224 5 -8 0 0 617.120 61.0252 5 -8 0 0 759.633 62.6988 4 -8 0 0 701.357 42.0589 1 8 0 0 656.904 64.1574 4 -9 0 0 2.72317 12.3873 1 9 0 0 23.5523 26.4228 4 -9 0 0 20.5540 22.0434 5 -9 0 0 -7.3425 27.4270 4 -10 0 0 107.978 39.0172 4 -10 0 0 53.8914 33.0476 5 -10 0 0 66.6717 15.9032 1 10 0 0 79.5247 37.8455 4 -11 0 0 6.51133 14.8236 1 -11 0 0 -25.985 30.0543 5 -11 0 0 -10.586 21.6567 2 -11 0 0 -18.964 41.8960 4 -12 0 0 17.3195 25.3967 2 -12 0 0 13.9497 37.2108 5 -13 0 0 1.50634 28.8215 2 -13 0 0 20.7885 43.7588 5 1 -1 0 6662.46 284.383 1 -1 -1 0 7092.03 288.235 4 1 -1 0 6741.09 286.213 5 1 1 0 6663.39 285.390 3 -1 1 0 6024.61 287.961 5 2 -1 0 1934.34 91.2487 4 2 -1 0 2123.97 93.9434 5 -2 -1 0 1963.19 95.8517 4 2 -1 0 1977.04 88.4683 1 -2 1 0 2001.36 91.4774 4 -2 1 0 2024.64 89.0019 1 2 1 0 1916.86 96.0759 4 -2 1 0 2108.05 94.7883 5 3 -1 0 1111.90 59.1437 5 3 -1 0 1048.69 49.8769 1 -3 -1 0 1067.12 60.0245 4 -3 1 0 1073.93 50.7364 1 3 1 0 1069.98 61.4254 4 -3 1 0 1071.17 56.4261 4 -4 -1 0 1141.38 64.8060 4 4 -1 0 1123.61 52.6491 1 4 -1 0 1047.32 61.2197 4 4 1 0 956.497 64.9878 4 -4 1 0 1135.08 61.0338 4 -4 1 0 1075.05 63.6869 5 -4 1 0 1120.04 53.0340 1 -5 -1 0 575.521 45.2457 4 5 -1 0 518.090 41.4963 4 -5 -1 0 545.141 33.5758 1 -5 1 0 472.825 43.4587 5 -5 1 0 536.137 40.9271 4 -5 1 0 546.721 30.7563 1 5 1 0 471.613 44.4356 4 -6 -1 0 337.754 40.6782 4 -6 -1 0 325.211 25.6107 1 6 -1 0 253.259 32.8285 4 -6 1 0 257.105 32.9705 5 -6 1 0 353.908 36.8611 4 -6 1 0 342.232 24.4731 1 6 1 0 286.687 39.0034 4 -7 -1 0 600.984 58.5196 4 -7 -1 0 627.709 39.4694 1 -7 -1 0 529.421 51.3664 5 7 -1 0 578.650 53.6904 4 -7 1 0 645.954 56.8978 5 -7 1 0 710.360 39.0031 1 7 1 0 685.554 60.4998 4 -7 1 0 661.112 54.6630 4 -8 -1 0 -16.057 9.65261 1 -8 -1 0 -8.1565 23.8281 4 8 -1 0 -4.6757 20.6322 4 -8 -1 0 5.93103 14.4715 5 8 1 0 -12.940 22.7868 4 -8 1 0 -4.8371 10.6296 1 -8 1 0 -17.053 21.5046 4 -8 1 0 -0.2699 22.3934 5 -9 -1 0 381.900 58.9311 4 9 -1 0 357.723 54.8899 4 -9 -1 0 368.565 52.5603 5 -9 -1 0 389.971 31.6397 1 -9 1 0 369.229 47.5871 5 9 1 0 415.154 59.6103 4 -9 1 0 444.531 55.4797 4 -9 1 0 446.784 30.7548 1 10 -1 0 30.1942 31.3984 4 -10 -1 0 79.0027 26.8679 5 -10 -1 0 45.1385 14.7226 1 -10 -1 0 70.9983 41.1009 4 -10 1 0 104.259 21.0625 1 -10 1 0 94.3153 34.8960 5 -10 1 0 55.1582 21.2133 2 10 1 0 69.3928 38.0106 4 -10 1 0 53.1284 33.7618 4 -11 -1 0 -9.3669 14.2217 1 -11 -1 0 17.6949 30.6686 5 -11 -1 0 -43.589 43.2871 4 -11 1 0 32.1902 41.1901 4 -11 1 0 37.9624 35.2038 5 11 1 0 32.0571 40.7092 4 -11 1 0 30.5520 21.6091 2 -11 1 0 3.30339 11.0459 1 -12 -1 0 -19.203 37.3462 5 -12 -1 0 42.4936 24.6076 2 -12 -1 0 133.912 27.0278 1 -12 1 0 71.7111 31.4275 2 -12 1 0 92.2041 62.1858 4 -12 1 0 20.6882 39.4366 5 -13 -1 0 -18.802 26.0461 2 -13 -1 0 36.2143 42.6273 5 -13 1 0 10.8920 27.2002 2 -13 1 0 -40.357 45.5576 5 0 -2 0 153.634 11.5776 4 0 -2 0 168.840 12.5616 3 0 -2 0 157.962 13.1003 2 0 2 0 157.556 12.4254 3 0 2 0 163.785 11.3301 4 0 2 0 154.973 12.3953 2 1 -2 0 3059.77 139.864 1 -1 -2 0 3118.02 141.826 4 1 -2 0 3216.82 140.853 5 -1 -2 0 3084.64 139.250 3 -1 -2 0 3145.43 138.616 2 1 -2 0 3269.90 140.425 3 1 -2 0 3149.52 140.668 2 1 2 0 3145.09 138.676 2 1 2 0 3156.32 139.391 3 1 2 0 2967.97 142.071 4 -1 2 0 3272.22 140.078 3 -1 2 0 3144.39 141.148 5 -1 2 0 3065.78 141.124 2 -2 -2 0 230.760 16.2269 2 2 -2 0 216.667 18.4390 5 2 -2 0 236.116 16.2254 1 2 -2 0 214.913 13.4645 4 -2 -2 0 217.732 17.2133 3 2 -2 0 228.450 19.3945 3 -2 -2 0 209.644 19.9969 4 2 2 0 231.858 18.1993 3 -2 2 0 216.670 19.3721 5 2 2 0 234.846 22.7434 4 -2 2 0 212.543 16.9413 1 -2 2 0 251.401 20.4429 2 -2 2 0 232.544 13.7437 4 -3 -2 0 1642.58 89.0574 4 3 -2 0 1652.71 81.1950 4 3 -2 0 1769.66 79.3813 1 3 -2 0 1737.15 85.5995 5 -3 2 0 1731.82 81.3340 4 3 2 0 1820.94 86.2710 3 -3 2 0 1743.41 80.7868 1 -3 2 0 1733.96 86.2929 2 3 2 0 1616.55 91.2909 4 4 -2 0 621.937 38.7843 4 4 -2 0 610.270 32.9843 1 4 -2 0 571.191 40.7311 5 -4 -2 0 637.657 46.6585 4 4 2 0 598.537 47.5909 4 -4 2 0 672.954 38.8128 4 -4 2 0 640.032 35.0248 1 -4 2 0 544.410 42.7656 5 -5 -2 0 1770.12 101.365 4 5 -2 0 1804.77 93.5046 4 5 -2 0 1821.19 83.4554 1 5 -2 0 1856.41 96.9265 5 -5 2 0 1713.23 98.5764 5 -5 2 0 1756.59 91.7149 4 -5 2 0 1838.54 85.0989 1 5 2 0 1680.99 102.891 4 6 -2 0 19.4575 9.91522 1 -6 -2 0 21.6627 19.8866 4 6 -2 0 -2.0227 13.0509 4 -6 2 0 10.5196 10.3550 1 6 2 0 13.7251 14.9387 4 -6 2 0 26.8776 14.8547 4 -6 2 0 10.3317 12.8625 5 -7 -2 0 12.8430 11.8579 1 7 -2 0 -18.445 13.3286 4 -7 -2 0 8.94275 22.5815 4 7 2 0 17.2218 21.7422 4 -7 2 0 9.49350 10.4524 1 -7 2 0 3.68696 20.5447 4 -7 2 0 -7.6644 18.0946 5 -8 -2 0 28.0458 12.1193 1 8 -2 0 45.5420 23.8019 4 -8 -2 0 51.0159 29.4661 4 -8 2 0 12.5389 21.9838 4 -8 2 0 29.4852 13.5438 1 -8 2 0 37.5128 17.1414 2 -8 2 0 -12.455 22.3047 5 8 2 0 11.1019 27.4242 4 -9 -2 0 63.8618 34.5674 4 -9 -2 0 83.7941 20.2401 1 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74.5379 2 1 -3 0 1536.76 76.2096 2 -1 -3 0 1500.59 76.5077 4 1 3 0 1521.55 77.1435 4 -1 3 0 1377.71 67.4609 4 -1 3 0 1563.65 77.2134 2 -1 3 0 1599.70 74.9167 3 1 3 0 1580.49 74.4645 2 1 3 0 1581.01 74.0621 3 2 -3 0 2194.54 100.873 2 -2 -3 0 2047.17 95.8550 2 2 -3 0 2046.81 99.4314 5 -2 -3 0 2052.93 102.377 4 2 -3 0 1997.09 96.8087 1 -2 -3 0 2027.43 97.6698 3 2 3 0 2048.74 97.6470 3 2 3 0 2006.89 103.649 4 2 3 0 2027.34 95.5229 2 -2 3 0 2154.73 98.9838 3 -2 3 0 2061.58 100.628 5 -3 -3 0 10.1309 6.84496 2 -3 -3 0 -1.3661 11.5532 4 3 -3 0 9.98988 9.27259 3 3 -3 0 9.69515 7.16843 1 3 -3 0 26.7232 10.8037 5 -3 3 0 -0.4154 9.01950 5 -3 3 0 -0.4437 7.84046 1 -3 3 0 8.02320 4.90611 4 3 3 0 16.2409 7.31932 3 -3 3 0 9.30270 9.87744 2 3 3 0 13.1675 13.0220 4 4 -3 0 3593.16 177.024 4 4 -3 0 4036.99 186.387 5 -4 -3 0 4204.42 193.562 4 4 -3 0 3871.32 186.393 3 4 -3 0 4045.74 177.940 1 -4 3 0 3901.03 186.952 2 -4 3 0 4076.10 180.228 1 4 3 0 3776.04 193.572 4 4 3 0 4193.62 186.582 3 -4 3 0 4118.43 189.769 5 -4 3 0 3983.99 178.285 4 5 -3 0 169.564 21.5833 4 -5 -3 0 228.378 31.2665 4 5 -3 0 173.239 29.3577 5 5 -3 0 202.099 19.1722 1 -5 3 0 176.513 21.3553 1 -5 3 0 168.657 25.9560 2 -5 3 0 179.006 20.9145 4 5 3 0 130.218 32.4715 4 5 3 0 170.224 25.3517 3 -5 3 0 202.306 26.7230 5 -6 -3 0 642.482 58.2763 4 6 -3 0 598.595 46.7777 4 6 -3 0 729.711 56.1174 5 6 -3 0 708.361 38.8563 1 -6 3 0 580.496 47.5545 2 -6 3 0 642.869 56.1809 5 6 3 0 577.337 59.5452 4 -6 3 0 772.187 48.4694 4 -6 3 0 706.925 41.6959 1 -7 -3 0 109.154 30.7906 4 7 -3 0 135.381 20.2470 1 7 -3 0 130.264 36.4345 5 -7 3 0 108.625 30.4021 4 -7 3 0 180.722 37.2209 5 7 3 0 121.422 31.7567 4 -7 3 0 140.436 28.2761 2 -7 3 0 126.119 20.2224 1 8 -3 0 42.5911 12.9906 1 -8 -3 0 78.4991 31.5427 4 -8 -3 0 34.7736 13.2116 1 -8 3 0 20.1501 19.8476 5 -8 3 0 50.6873 19.5688 2 8 3 0 16.5909 20.5796 4 -8 3 0 21.7110 13.3223 1 -8 3 0 40.5022 26.9824 4 -9 -3 0 45.3489 35.9879 4 -9 3 0 21.9077 21.0788 2 9 3 0 3.40355 32.7879 4 -9 3 0 29.2082 29.0503 4 -9 3 0 -2.6080 19.9979 5 -10 -3 0 366.008 35.9577 1 -10 -3 0 430.075 75.9815 4 -10 -3 0 329.799 54.6781 5 -10 3 0 428.829 55.1661 4 10 3 0 457.103 72.9614 4 -10 3 0 460.213 71.4499 5 -10 3 0 348.152 47.0469 2 -11 -3 0 -32.073 30.1737 5 -11 -3 0 19.3750 16.9404 1 -11 3 0 4.98888 25.6026 2 -11 3 0 6.62165 37.8766 5 -11 3 0 -75.743 31.5266 4 11 3 0 75.4792 48.0871 4 -12 -3 0 163.454 31.6654 1 -12 -3 0 57.3285 38.3677 5 -12 3 0 103.636 47.9487 5 -12 3 0 116.206 58.9341 4 -12 3 0 84.0297 32.0383 2 12 3 0 73.9395 38.3999 4 -13 -3 0 50.4804 39.9537 5 -13 -3 0 -18.493 19.4477 1 -13 -3 0 -11.139 26.5619 2 -13 3 0 -11.437 55.8803 4 -13 3 0 -34.380 43.0171 2 -13 3 0 21.3001 49.5919 5 0 -4 0 5505.67 244.691 2 0 -4 0 5298.43 240.639 4 0 4 0 5748.18 245.914 2 0 4 0 5586.93 243.222 3 0 4 0 5255.79 241.263 4 1 -4 0 2387.87 115.490 5 1 -4 0 2295.08 105.487 4 -1 -4 0 2404.14 113.721 2 1 -4 0 2419.09 115.909 2 1 -4 0 2491.11 115.035 3 -1 -4 0 2455.24 115.607 4 -1 -4 0 2429.28 114.007 3 1 4 0 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2406.42 111.184 2 5 -4 0 2235.25 108.578 1 -5 -4 0 2355.60 125.454 4 5 -4 0 2101.32 118.495 3 5 4 0 2446.05 120.318 3 -5 4 0 2190.66 122.985 5 -5 4 0 2456.71 108.470 4 5 4 0 2076.56 128.194 4 -5 4 0 2079.09 118.787 2 6 -4 0 766.234 58.4263 5 6 -4 0 773.726 45.0765 1 -6 -4 0 784.777 65.3259 4 6 -4 0 693.891 56.7046 3 -6 -4 0 733.737 49.0916 2 6 4 0 828.418 62.0932 3 -6 4 0 745.013 60.2387 5 -6 4 0 809.219 47.2879 4 -6 4 0 623.388 54.0502 2 6 4 0 724.566 66.0863 4 7 -4 0 -1.6971 16.1545 5 7 -4 0 10.0121 13.7125 1 -7 -4 0 -29.754 24.6534 4 7 4 0 -4.0364 26.9313 3 7 4 0 8.04195 17.8959 4 -7 4 0 -3.0280 15.1192 5 -7 4 0 -0.7106 17.3423 2 -7 4 0 -13.410 12.3479 4 8 -4 0 265.255 51.4216 5 8 -4 0 257.352 26.6099 1 -8 -4 0 235.829 43.6267 4 8 4 0 246.148 46.5336 4 -8 4 0 217.125 38.8792 2 -8 4 0 174.461 39.4809 5 8 4 0 285.651 60.5517 3 -8 4 0 269.882 38.9677 4 -9 -4 0 95.3300 42.3155 4 -9 -4 0 66.9621 21.0524 1 9 -4 0 112.896 24.7029 1 9 4 0 55.9310 38.9473 4 9 4 0 104.583 48.6892 3 -9 4 0 88.9850 26.7584 4 -9 4 0 75.6072 37.0352 5 -9 4 0 56.1317 26.7541 2 -10 -4 0 77.9470 21.1881 1 -10 -4 0 -0.2842 40.2787 4 -10 4 0 49.9897 29.1709 4 -10 4 0 69.6506 28.9539 2 10 4 0 131.596 61.9634 3 10 4 0 89.5135 44.1276 4 -10 4 0 113.954 42.5103 5 -11 -4 0 23.5445 20.9414 1 -11 -4 0 15.1571 32.2778 5 -11 4 0 14.8210 42.2998 5 -11 4 0 161.643 47.2600 4 11 4 0 142.541 53.5349 4 -11 4 0 19.4413 29.4791 2 -12 -4 0 45.4006 36.9479 5 -12 -4 0 11.6421 22.7248 1 -12 4 0 25.6163 42.5744 4 -12 4 0 16.0710 32.7390 2 -12 4 0 17.7591 46.1491 5 12 4 0 -18.752 48.5196 4 13 -4 0 -0.7620 39.9066 3 -13 -4 0 -6.4397 25.0141 1 -13 -4 0 -0.0515 41.5270 5 -13 4 0 11.3826 55.7024 5 -13 4 0 -28.198 43.5968 2 0 -5 0 9.11145 9.10399 3 0 -5 0 -2.0287 9.85791 2 0 -5 0 -6.3396 7.73874 4 0 5 0 11.3590 10.5765 3 0 5 0 3.94479 6.89244 2 0 5 0 -8.5125 5.60954 4 -1 -5 0 2823.91 131.342 2 1 -5 0 2815.68 134.077 5 -1 -5 0 2656.26 131.191 4 1 -5 0 2666.75 121.600 4 1 -5 0 2666.03 133.131 2 -1 -5 0 2685.92 130.900 3 1 -5 0 2746.93 132.170 3 1 5 0 3099.20 134.868 4 -1 5 0 2715.40 134.718 2 1 5 0 2694.80 131.550 2 -1 5 0 2529.54 122.088 4 1 5 0 2848.68 131.195 3 -1 5 0 2768.68 130.725 3 2 -5 0 124.274 24.1623 2 -2 -5 0 91.1336 17.8627 3 2 -5 0 105.508 21.8407 5 2 -5 0 139.653 23.8884 1 -2 -5 0 75.4688 20.7536 4 2 -5 0 95.9678 19.7762 3 -2 -5 0 124.366 19.0705 2 2 5 0 102.847 18.3736 4 -2 5 0 136.152 20.5328 2 2 5 0 96.4319 19.1168 3 -2 5 0 96.3736 20.1324 3 2 5 0 81.5880 17.6162 2 -3 -5 0 740.766 49.6589 3 3 -5 0 766.750 53.1927 3 3 -5 0 806.026 50.7199 1 -3 -5 0 861.674 58.0896 4 3 -5 0 823.860 53.3428 5 -3 -5 0 807.041 48.2699 2 3 5 0 808.546 50.2481 3 -3 5 0 752.609 52.6889 2 3 5 0 823.159 48.3171 2 -3 5 0 755.289 52.4983 5 -3 5 0 809.940 50.7788 3 3 5 0 737.832 56.6120 4 -4 -5 0 689.915 57.3231 4 -4 -5 0 674.003 49.7106 3 4 -5 0 775.535 50.9169 5 -4 -5 0 740.361 46.4004 2 4 -5 0 696.995 50.8513 3 4 -5 0 722.268 49.1005 1 -4 5 0 735.583 55.2491 2 -4 5 0 725.214 55.9307 5 4 5 0 732.058 60.2238 4 -5 -5 0 16.0629 22.9005 4 5 -5 0 52.3715 20.1956 3 5 -5 0 45.6289 15.0561 1 5 -5 0 91.3418 19.8554 5 -5 -5 0 24.6197 13.8363 2 -5 5 0 50.6903 19.6068 2 -5 5 0 35.9298 19.6229 5 -5 5 0 61.4987 11.7170 4 5 5 0 48.7461 19.4273 3 5 5 0 35.5349 24.0369 4 6 -5 0 3.62431 18.4722 3 6 -5 0 -0.0730 19.1117 5 6 -5 0 -15.472 13.7012 1 -6 -5 0 16.6277 16.4011 2 -6 -5 0 -13.062 23.4755 4 -6 5 0 2.37130 11.1986 4 -6 5 0 22.5502 18.6028 2 6 5 0 0.54431 21.8264 4 -6 5 0 -15.796 18.3293 5 6 5 0 -22.109 20.3925 3 -7 -5 0 643.051 62.7496 4 7 -5 0 617.285 60.2986 5 7 -5 0 618.619 59.7302 3 7 -5 0 732.804 47.0364 1 -7 -5 0 740.723 52.8882 2 -7 5 0 729.158 47.4443 4 -7 5 0 629.607 59.0063 2 7 5 0 748.762 72.6552 4 -7 5 0 726.366 68.6278 5 7 5 0 828.432 69.1289 3 -8 -5 0 12.4926 21.7749 2 8 -5 0 -1.3220 15.2268 1 -8 -5 0 39.1674 35.1404 4 8 -5 0 -12.766 14.9380 3 8 -5 0 -31.640 27.1759 5 -8 5 0 8.86303 21.8580 2 8 5 0 60.1204 35.3449 4 -8 5 0 6.82199 28.4925 5 8 5 0 -6.8269 34.2680 3 -8 5 0 0.83022 17.2332 4 9 -5 0 575.148 75.6429 5 9 -5 0 422.711 62.1115 3 -9 -5 0 694.115 59.0838 2 9 -5 0 571.909 41.1836 1 -9 -5 0 465.061 81.9530 4 -9 5 0 538.033 72.3362 5 9 5 0 601.127 85.7478 3 -9 5 0 418.585 57.1085 2 9 5 0 472.420 78.0199 4 -9 5 0 655.793 55.0542 4 10 -5 0 34.7093 17.1361 1 10 -5 0 33.4702 25.5115 3 -10 -5 0 80.0689 37.3014 2 -10 -5 0 20.3434 19.1283 1 10 5 0 150.063 60.6158 3 -10 5 0 -2.4042 30.7419 4 -10 5 0 10.8849 38.5683 5 -10 5 0 -8.3944 27.3467 2 10 5 0 30.7050 42.6128 4 -11 -5 0 26.6026 18.4730 1 11 -5 0 -23.833 33.6468 3 -11 -5 0 -39.506 40.6040 2 -11 5 0 66.0594 38.6492 4 -11 5 0 -0.7379 31.3183 2 11 5 0 33.3709 50.1042 4 -11 5 0 52.0321 46.5834 5 -12 -5 0 27.4398 24.5260 1 12 -5 0 -4.6118 38.8181 3 -12 -5 0 55.1710 39.6206 5 -12 -5 0 12.0367 43.5851 2 12 5 0 6.69436 53.5436 4 -12 5 0 -8.1795 48.8102 5 -12 5 0 -50.366 37.2137 4 -12 5 0 -35.313 40.8740 2 -13 -5 0 28.2729 26.1069 1 13 -5 0 41.0025 43.8191 3 -13 -5 0 22.4801 43.6596 5 -13 5 0 2.54846 39.9245 2 -13 5 0 -75.566 55.1826 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428.959 46.7541 4 3 -7 0 439.914 44.4618 5 -3 7 0 477.273 43.8580 2 3 7 0 426.151 38.8375 2 3 7 0 403.686 45.7891 4 -3 7 0 481.095 45.2705 3 3 7 0 470.251 43.6527 3 -4 -7 0 1786.75 104.407 4 4 -7 0 1861.84 100.340 5 -4 -7 0 1611.19 93.6061 3 -4 -7 0 1624.44 92.3680 2 4 -7 0 1672.83 99.0513 3 -4 7 0 1540.17 100.369 2 -4 7 0 1513.13 100.104 5 4 7 0 1552.04 103.936 4 4 7 0 1748.19 94.9006 3 -5 -7 0 173.931 37.7741 4 5 -7 0 144.128 29.9817 1 5 -7 0 211.984 37.4931 3 5 -7 0 152.872 36.5915 5 -5 -7 0 116.908 30.8372 2 -5 -7 0 178.406 28.1170 3 -5 7 0 199.180 33.1356 5 5 7 0 193.853 35.9625 3 5 7 0 170.323 44.4645 4 -5 7 0 132.227 37.0572 2 -6 -7 0 331.777 40.8551 2 6 -7 0 547.121 56.5636 5 -6 -7 0 343.081 58.7584 4 6 -7 0 392.578 51.1528 3 6 -7 0 424.526 42.3917 1 6 7 0 471.005 45.7336 3 -6 7 0 414.230 55.4029 5 -6 7 0 377.873 51.1235 2 6 7 0 386.726 61.1123 4 -7 -7 0 256.206 62.1549 4 7 -7 0 101.389 34.4766 5 7 -7 0 121.920 34.4657 3 7 -7 0 149.292 38.0077 1 -7 -7 0 168.518 41.2290 2 7 7 0 182.705 40.7894 3 7 7 0 132.914 42.1941 4 -7 7 0 59.1760 24.9561 2 -7 7 0 177.514 41.2204 5 -8 -7 0 63.6720 28.6460 2 8 -7 0 20.1618 25.0545 1 8 -7 0 39.8490 32.7246 3 -8 -7 0 16.3165 42.7068 4 8 -7 0 11.2898 34.9344 5 -8 7 0 62.1908 14.3625 4 8 7 0 50.4213 41.9306 3 -8 7 0 9.94443 34.9094 5 -8 7 0 18.6791 21.2124 2 8 7 0 -0.0349 38.2208 4 9 -7 0 171.402 44.2884 3 9 -7 0 209.087 37.7341 1 -9 -7 0 226.847 51.2632 2 -9 7 0 332.946 73.3572 5 9 7 0 218.368 58.8324 3 -9 7 0 280.401 34.5332 4 -9 7 0 136.292 41.7027 2 9 7 0 140.667 52.0037 4 10 -7 0 134.159 45.4608 3 10 -7 0 190.496 37.8575 1 -10 -7 0 150.313 39.0749 2 -10 7 0 177.171 58.6256 5 -10 7 0 116.931 44.1420 2 10 7 0 210.530 62.4752 4 -10 7 0 162.556 39.4552 4 -11 -7 0 -5.1399 40.3199 2 11 -7 0 -10.098 21.7374 1 -11 -7 0 -30.562 26.9476 1 11 -7 0 -21.366 37.3715 3 11 7 0 72.5699 55.4863 4 -11 7 0 6.79686 52.6251 5 -11 7 0 41.4848 34.2597 4 -11 7 0 77.5709 42.9696 2 -12 -7 0 76.8148 31.1840 1 12 -7 0 52.3619 48.0740 3 -12 7 0 114.065 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0 1257.88 90.5728 3 -4 -9 0 1316.90 93.4109 4 4 -9 0 1292.65 88.5697 1 -4 -9 0 1176.59 82.7073 3 4 9 0 1320.25 86.6914 3 -4 9 0 1503.61 91.0561 3 4 9 0 1257.37 82.0307 2 -4 9 0 1179.41 94.2173 2 4 9 0 1237.59 94.7683 4 -5 -9 0 24.8573 31.5344 4 -5 -9 0 6.68241 21.9077 3 5 -9 0 28.5465 26.6460 3 5 -9 0 38.4604 28.9492 5 -5 -9 0 -7.9390 23.9431 2 5 -9 0 -24.454 24.9559 1 5 9 0 0.21340 27.3608 3 -5 9 0 33.6139 27.7879 2 5 9 0 6.95925 29.2117 4 -6 -9 0 170.359 41.8040 2 6 -9 0 116.851 37.0788 5 6 -9 0 110.594 37.0332 3 -6 -9 0 65.8744 40.5960 4 6 -9 0 157.347 43.5779 1 -6 9 0 114.489 38.7749 2 6 9 0 168.454 48.8461 4 -6 9 0 173.100 41.7454 5 6 9 0 214.503 54.4644 3 7 -9 0 229.824 54.9397 1 -7 -9 0 186.527 39.1747 2 7 -9 0 155.739 42.2580 3 -7 -9 0 184.241 54.3915 4 7 -9 0 203.512 46.3606 5 -7 9 0 226.593 56.5017 2 7 9 0 119.783 45.5438 3 -7 9 0 182.996 46.5171 5 7 9 0 153.970 48.5174 4 8 -9 0 30.1286 39.6025 3 -8 -9 0 63.8924 35.1281 2 8 -9 0 11.4131 36.0068 1 8 9 0 30.0671 32.1242 4 -8 9 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48.2392 29.9591 2 5 -10 0 81.9835 32.6555 3 5 10 0 26.3076 33.7188 4 5 10 0 100.398 36.4383 3 -5 10 0 47.2616 35.3496 2 6 -10 0 497.631 71.7678 5 -6 -10 0 574.864 62.8727 2 6 -10 0 513.916 70.0424 3 6 -10 0 582.870 67.3109 1 -6 -10 0 598.463 82.3255 4 6 10 0 482.296 75.6942 4 6 10 0 543.394 72.3139 3 -6 10 0 456.101 62.0235 2 7 -10 0 -52.381 40.8415 1 7 -10 0 23.1583 37.0452 3 -7 -10 0 -8.3260 29.0539 2 7 10 0 -28.551 39.8103 3 -7 10 0 -2.7279 40.1547 5 7 10 0 5.54789 41.8327 4 -7 10 0 7.77520 40.8361 2 8 -10 0 330.765 60.7124 1 8 -10 0 301.815 72.2640 3 -8 -10 0 295.686 66.1783 2 -8 10 0 389.202 84.4059 5 -8 10 0 309.158 77.7488 2 8 10 0 346.124 84.3583 4 -9 -10 0 -28.117 39.2709 2 9 -10 0 5.47982 39.8617 3 9 -10 0 12.3511 42.8194 1 -9 10 0 -7.3715 52.0074 5 9 10 0 21.7108 55.0495 4 -9 10 0 2.53580 46.2729 2 10 -10 0 -14.007 46.0627 3 10 -10 0 29.6745 54.1580 1 -10 10 0 21.4598 61.4451 5 -10 10 0 127.596 56.5349 2 10 10 0 -84.735 54.5891 4 0 -11 0 -13.519 24.3575 3 0 -11 0 -11.965 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50.3142 14.1438 1 5 -1 -3 100.263 20.1003 1 -5 1 3 78.5028 18.6266 1 -5 1 3 98.4047 21.1394 4 -5 1 3 67.9330 17.0503 5 -4 -1 3 3307.76 171.874 1 4 -1 -3 3778.05 170.892 1 -4 -1 3 3998.31 178.720 4 -4 1 3 3671.75 174.668 5 -4 1 3 3753.53 172.719 1 -4 1 3 3943.81 174.191 4 3 -1 -3 5606.39 249.680 1 -3 -1 3 5576.20 252.265 1 -3 1 3 5722.33 251.455 1 -3 1 3 5659.19 250.311 5 2 -1 -3 3792.56 170.424 1 2 -1 -3 3843.70 167.539 3 -2 -1 3 3764.51 172.671 1 -2 1 3 3760.13 171.521 1 -2 1 3 3819.88 167.164 3 -2 1 3 3793.97 167.495 5 -1 -1 3 2963.36 130.774 1 -1 -1 3 2581.44 121.131 3 1 -1 -3 2832.06 124.714 3 1 -1 -3 2941.75 129.390 1 -1 1 3 2828.39 124.695 3 -1 1 3 2899.61 129.711 1 1 1 -3 2908.61 130.467 1 -1 1 3 2774.90 122.171 5 0 -1 -3 68.1389 11.0197 1 0 -1 3 49.3332 8.47990 1 0 -1 -3 50.1241 7.27277 3 0 -1 -3 50.8481 7.33611 4 0 -1 3 58.7669 7.91355 5 0 1 -3 61.8679 10.2674 1 0 1 3 55.1140 10.3149 1 0 1 3 41.0824 9.08418 4 0 1 3 52.6421 7.22741 3 1 -1 3 44.4805 8.60619 2 -1 -1 -3 49.6542 9.46183 1 1 -1 3 25.5907 6.82069 5 1 -1 3 57.3013 9.46649 1 1 -1 3 40.9625 8.16085 4 -1 -1 -3 42.9195 8.40221 4 -1 1 -3 32.6666 9.34884 5 1 1 3 30.7630 7.27933 1 -1 1 -3 45.0337 8.31032 4 -1 1 -3 47.7031 8.85378 2 1 1 3 41.1737 9.20064 3 1 1 3 30.3935 8.00897 4 2 -1 3 1897.87 90.4090 4 2 -1 3 1891.19 85.3954 1 -2 -1 -3 1964.81 93.7167 4 -2 -1 -3 1918.44 89.0770 1 2 -1 3 1960.43 92.9029 5 2 -1 3 1915.11 88.6396 2 -2 1 -3 1973.66 89.8092 2 2 1 3 1915.98 88.7205 1 2 1 3 1862.56 93.6207 4 -2 1 -3 1969.89 94.0052 5 -2 1 -3 1950.63 90.3387 4 -3 -1 -3 26.5830 11.6778 4 -3 -1 -3 12.6882 7.05122 1 3 -1 3 16.6697 10.9462 5 3 -1 3 16.2559 8.71385 4 3 -1 3 39.5215 9.94984 2 -3 1 -3 23.0564 9.18836 4 -3 1 -3 21.9650 7.07399 2 3 1 3 25.7055 12.0018 4 -3 1 -3 13.1528 8.40279 5 -4 -1 -3 2997.21 140.982 4 -4 -1 -3 2845.49 124.188 2 -4 -1 -3 2603.19 139.651 5 4 -1 3 2712.47 136.037 4 4 -1 3 2979.79 140.965 5 -4 -1 -3 2782.00 127.455 1 -4 1 -3 2941.89 136.000 4 -4 1 -3 2797.58 141.852 5 4 1 3 2795.13 140.826 4 -4 1 -3 2886.29 131.442 2 5 -1 3 500.971 42.1002 4 -5 -1 -3 546.696 29.9258 2 -5 -1 -3 551.389 32.4700 1 -5 -1 -3 562.612 47.3544 4 -5 -1 -3 452.512 43.3969 5 5 1 3 483.792 45.4280 4 -5 1 -3 550.006 42.5552 4 -5 1 -3 580.291 45.9856 5 -5 1 -3 556.609 36.4515 2 -6 -1 -3 614.211 53.8344 4 -6 -1 -3 675.054 36.3355 2 -6 -1 -3 643.030 35.7397 1 -6 -1 -3 546.397 51.3307 5 6 -1 3 585.145 49.3898 4 -6 1 -3 658.781 50.2232 4 -6 1 -3 544.434 40.7321 2 -6 1 -3 590.747 55.1071 5 6 1 3 578.257 52.9725 4 -7 -1 -3 286.764 42.6320 4 7 -1 3 231.504 38.9930 4 -7 -1 -3 278.265 24.4505 2 -7 -1 -3 273.566 40.7345 5 -7 -1 -3 228.632 18.3481 1 -7 -1 -3 274.604 22.7537 1 7 1 3 241.275 44.0451 4 -7 1 -3 209.806 25.6919 2 -7 1 -3 261.247 40.3813 4 -7 1 -3 233.182 36.2825 5 -8 -1 -3 24.2328 22.2828 4 -8 -1 -3 10.9721 22.1016 5 -8 -1 -3 8.48961 9.93715 1 -8 -1 -3 4.26991 7.24224 1 8 -1 3 2.16778 22.3081 4 -8 -1 -3 18.1397 12.1339 2 8 1 3 -28.253 23.2133 4 -8 1 -3 -2.4888 13.0011 2 -8 1 -3 -16.120 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32.6422 12.9955 3 0 5 3 18.5680 11.4934 2 0 5 3 38.3585 12.0937 4 0 5 -3 19.5180 10.4343 3 0 5 -3 24.6541 10.1523 2 1 -5 3 403.927 31.9900 3 -1 -5 -3 430.494 34.1058 3 1 -5 3 469.521 39.7142 5 -1 -5 -3 488.799 44.0154 1 -1 -5 -3 460.820 34.1977 2 1 -5 3 488.527 39.5788 2 -1 -5 -3 483.022 33.4871 4 1 5 3 456.948 36.5015 3 1 5 3 493.764 33.8586 2 -1 5 -3 439.465 38.7535 2 -1 5 -3 483.288 34.4450 3 1 5 3 466.855 37.1401 4 -2 -5 -3 1989.86 104.698 1 -2 -5 -3 2048.66 101.665 4 -2 -5 -3 1943.54 99.0254 3 2 -5 3 1940.41 98.1952 3 2 -5 3 1845.84 85.7146 4 2 -5 3 1839.93 99.5616 5 -2 -5 -3 1945.93 93.0619 2 2 -5 3 1951.54 99.5744 2 -2 5 -3 1766.76 101.752 5 -2 5 -3 1860.18 102.055 2 2 5 3 1830.88 97.3531 3 2 5 3 1923.33 93.5622 2 2 5 3 1858.65 103.158 4 -3 -5 -3 358.694 41.9550 1 -3 -5 -3 306.326 32.5455 3 3 -5 3 327.511 35.9691 2 3 -5 3 356.220 20.7344 4 -3 -5 -3 347.127 27.3807 2 3 -5 3 395.545 35.2430 5 3 -5 3 380.402 34.3438 3 3 5 3 324.891 39.1890 4 -3 5 -3 372.424 36.2378 5 3 5 3 378.902 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30.5249 4 -9 -6 3 81.2729 26.4120 1 9 -6 -3 94.7213 37.2337 5 9 -6 -3 66.9527 29.6525 1 -9 -6 3 43.6427 33.1234 4 -9 -6 3 170.262 49.6669 2 9 -6 -3 63.0618 33.5312 3 -9 6 3 153.141 38.8567 1 -9 6 3 94.0265 26.9046 4 -9 6 3 55.2906 33.1110 2 -9 6 3 115.619 40.3944 5 9 6 -3 144.718 45.5321 3 8 -6 -3 184.495 47.5723 5 8 -6 -3 100.188 26.6034 1 8 -6 -3 131.920 35.0731 3 -8 -6 3 177.150 38.5141 2 -8 -6 3 95.1896 45.3873 4 -8 6 3 55.8936 23.4523 1 8 6 -3 74.0529 35.5495 3 -8 6 3 65.1804 34.1674 5 -8 6 3 27.0016 29.2665 2 -8 6 3 135.434 28.3875 4 -7 -6 3 125.590 32.6207 2 7 -6 -3 211.322 41.3598 5 7 -6 -3 127.536 28.8134 3 7 -6 -3 107.117 25.9854 1 -7 -6 3 147.503 41.2244 4 -7 6 3 79.8530 24.5595 1 7 6 -3 114.302 29.3509 3 -7 6 3 77.6953 30.5618 5 -7 6 3 143.100 24.8349 4 -7 6 3 131.201 32.6178 2 6 -6 -3 230.083 36.7684 1 6 -6 -3 158.812 35.9424 5 -6 -6 3 124.255 30.3315 2 6 -6 -3 208.936 32.3760 3 -6 -6 3 128.972 37.0398 4 -6 6 3 204.356 23.5226 4 6 6 -3 194.319 38.1488 3 -6 6 3 153.804 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80.8979 4 -6 8 -5 716.335 77.2891 5 6 8 5 545.391 75.2798 3 6 8 5 629.405 77.5735 4 -6 8 -5 607.050 70.1396 2 7 -8 5 22.2319 24.3907 3 -7 -8 -5 -49.794 39.3414 1 7 -8 5 21.8048 24.1038 1 -7 8 -5 -8.3910 33.7500 5 -7 8 -5 -46.487 31.0709 2 7 8 5 -0.3300 35.1260 4 8 -8 5 168.445 37.8962 1 -8 -8 -5 470.003 77.6079 1 8 -8 5 260.358 64.9440 3 -8 8 -5 252.545 63.9945 2 8 8 5 284.466 63.8940 4 -8 8 -5 195.332 56.1051 5 9 -8 5 22.9281 16.0731 1 -9 -8 -5 -84.652 44.6807 1 9 -8 5 -14.722 39.7380 3 -9 8 -5 -47.459 36.8705 2 -9 8 -5 -3.0073 33.7760 5 9 8 5 44.2666 50.7001 4 10 -8 5 77.3978 35.6953 3 -10 -8 -5 135.876 57.8355 1 10 8 5 27.7869 57.1116 4 -10 8 -5 62.3694 61.3106 5 -10 8 -5 46.8226 46.3622 2 11 -8 5 -39.265 47.8740 3 11 8 5 5.04628 44.9935 4 -11 8 -5 87.4248 50.0549 2 -11 8 -5 -12.275 65.1641 5 11 -9 -5 -29.161 60.0333 1 -11 -9 5 -45.820 40.7012 1 11 -9 -5 -33.605 45.4693 3 -11 -9 5 -72.565 69.0975 2 -11 9 5 48.1173 55.2105 2 -11 9 5 6.13004 60.7581 5 -10 -9 5 -4.7227 76.3682 2 -10 -9 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22.2790 14.5341 1 1 2 9 21.1597 13.1901 3 1 2 9 4.48673 14.2614 4 -1 2 -9 4.78780 10.5820 5 -1 2 -9 -4.0869 14.2710 1 2 -2 9 2132.34 105.990 2 2 -2 9 1978.50 103.896 1 -2 -2 -9 2142.08 112.912 4 2 -2 9 1943.68 107.878 4 -2 -2 -9 2230.52 110.953 1 -2 -2 -9 2013.62 103.475 5 2 -2 9 2120.22 106.893 5 2 2 9 1974.96 107.636 1 2 2 9 2079.22 107.294 3 -2 2 -9 2067.42 108.552 5 2 2 9 2024.51 112.632 4 3 -2 9 270.493 26.2861 1 3 -2 9 359.927 33.2892 2 -3 -2 -9 353.727 36.4670 4 3 -2 9 266.193 33.0967 4 -3 -2 -9 290.399 30.7790 5 3 -2 9 312.356 37.0693 5 -3 -2 -9 306.805 39.9761 1 -3 2 -9 286.205 34.5063 5 3 2 9 332.045 40.0566 3 3 2 9 344.152 24.5545 2 3 2 9 311.017 34.2724 1 3 2 9 331.399 39.7766 4 4 -2 9 90.7200 20.2253 1 -4 -2 -9 93.6097 26.7096 5 4 -2 9 154.300 30.6942 2 4 -2 9 128.511 28.8187 5 4 -2 9 139.871 28.6801 4 -4 -2 -9 169.177 37.9983 4 -4 -2 -9 99.6800 26.6212 1 4 2 9 125.274 31.5038 4 -4 2 -9 171.679 32.8302 5 4 2 9 136.449 13.4877 2 -4 2 -9 134.599 27.1916 4 4 2 9 160.179 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2 0 22 83.2043 53.0701 4 -6 -1 22 -63.694 61.2100 1 -6 1 22 22.1860 65.8254 1 -6 1 22 78.6424 52.0624 4 -5 -1 22 -22.800 58.6743 1 -5 -1 22 -38.013 45.6837 4 -5 1 22 -23.674 56.1554 1 -5 1 22 31.3657 51.3419 4 -4 -1 22 58.1046 59.0163 1 -4 -1 22 104.055 50.2640 4 -4 1 22 19.5466 47.6824 4 -4 1 22 -15.277 55.4137 1 -3 -1 22 -22.751 42.7297 4 -3 -1 22 38.9719 54.6990 1 -3 1 22 0.10391 43.2691 1 -3 1 22 -0.6265 41.9526 4 -2 -1 22 20.2345 50.0805 1 -2 -1 22 5.76010 42.7324 4 -2 1 22 26.0358 44.4806 4 -2 1 22 46.1493 52.4036 1 -1 -1 22 34.2274 46.8357 4 -1 -1 22 1.90889 49.2716 1 -1 1 22 9.10081 50.3116 1 -1 1 22 94.7074 49.1432 4 0 -1 22 -5.6570 41.8873 4 0 -1 22 15.3063 47.1508 1 0 1 22 92.0516 51.5705 1 0 1 22 -4.6903 42.1472 4 1 -1 22 80.3160 51.2877 4 1 -1 22 101.375 50.7723 1 1 1 22 40.3813 49.0612 1 1 1 22 -8.5395 46.0134 4 1 1 22 119.822 88.7326 2 2 -1 22 -10.121 75.7022 2 2 -1 22 19.9799 47.3998 1 2 -1 22 -14.445 46.9065 4 2 1 22 -21.525 48.3050 4 2 1 22 -120.42 55.8370 1 -6 -2 22 72.3527 50.4642 1 -6 2 22 4.55279 37.5410 4 -6 2 22 35.4913 49.2368 1 -5 -2 22 18.9155 62.6459 1 -5 2 22 20.9562 51.3306 4 -5 2 22 21.8604 62.4227 1 -4 -2 22 -33.099 44.2526 4 -4 -2 22 -6.8027 39.8669 1 -4 2 22 -12.081 57.0100 1 -4 2 22 21.2014 34.5822 4 -3 -2 22 -12.463 42.3806 4 -3 -2 22 -11.623 38.8050 1 -3 2 22 115.044 51.2333 4 -3 2 22 72.3137 59.1827 1 -2 -2 22 -70.481 51.8581 1 -2 -2 22 36.3053 47.3179 4 -2 2 22 -50.156 49.8777 1 -2 2 22 79.2709 37.1546 4 -1 -2 22 -17.976 48.4229 1 -1 -2 22 18.8968 43.0261 4 -1 2 22 -40.921 41.2764 4 -1 2 22 -25.652 50.9927 1 0 -2 22 28.3169 45.5922 4 0 -2 22 -7.6606 17.4765 3 0 -2 22 13.3486 49.2627 1 0 2 22 68.3859 48.7438 4 0 2 22 -41.578 48.6891 1 1 -2 22 2.78505 32.1711 4 1 -2 22 -5.7864 47.8367 1 1 2 22 -18.826 48.3169 1 1 2 22 58.1826 50.3098 4 1 2 22 41.4273 71.6202 2 2 -2 22 3.78226 46.8602 1 2 -2 22 -44.764 44.5618 4 2 2 22 0.70266 61.7963 1 2 2 22 -66.361 45.8941 4 -6 -3 22 128.173 70.0510 1 -6 3 22 24.6190 68.0692 1 -6 3 22 15.3841 53.9854 4 -5 -3 22 153.108 66.9458 1 -5 3 22 -11.839 65.4650 1 -5 3 22 17.1455 52.4074 4 -4 -3 22 96.7426 63.5257 1 -4 -3 22 108.452 52.1379 4 -4 3 22 116.950 52.5555 4 -4 3 22 162.011 70.9703 1 -3 -3 22 59.0203 48.7763 4 -3 -3 22 68.8607 56.7785 1 -3 3 22 10.2795 56.6830 1 -3 3 22 47.8540 47.4720 4 -2 -3 22 16.9784 54.3271 1 -2 -3 22 85.3229 50.2000 4 -2 3 22 145.634 59.2608 1 -2 3 22 -54.249 42.5552 4 -1 -3 22 33.6004 52.3244 1 -1 -3 22 4.89993 44.6406 4 -1 3 22 53.7628 34.8228 4 -1 3 22 60.1156 57.9127 1 0 -3 22 39.2949 58.7215 1 0 -3 22 33.5969 44.9118 4 0 3 22 -51.483 48.2673 1 0 3 22 -73.541 43.8238 4 1 -3 22 -48.353 44.3746 1 1 -3 22 -31.763 44.7283 4 1 -3 22 -12.776 21.9243 3 1 3 22 -43.790 47.4264 4 1 3 22 38.3472 51.9382 1 -5 -4 22 37.7341 64.4113 1 -5 4 22 81.2209 50.8133 1 -5 4 22 21.7115 57.4616 4 -4 -4 22 2.16332 59.1447 1 -4 4 22 66.1888 51.8265 4 -4 4 22 -66.538 37.6266 1 -3 -4 22 26.2805 49.1001 4 -3 -4 22 33.0989 57.1429 1 -3 4 22 262.533 73.8367 1 -3 4 22 51.1194 53.5143 4 -2 -4 22 -8.6002 54.9391 1 -2 -4 22 65.3852 48.4792 4 -2 4 22 70.3168 61.0967 1 -2 4 22 -64.622 44.0113 4 -1 -4 22 16.5883 44.1151 4 -1 -4 22 44.0493 51.9083 1 -1 4 22 -17.424 45.3253 4 -1 4 22 -26.797 54.2807 1 0 -4 22 15.2752 49.5047 1 0 -4 22 -25.451 45.2182 4 0 4 22 -54.652 51.7972 1 0 4 22 85.3938 35.3151 4 1 -4 22 14.0035 50.3332 1 1 4 22 -63.831 51.8367 1 -4 -5 22 -23.847 58.4256 1 -4 5 22 2.34997 66.1664 1 -4 5 22 15.7733 53.0391 4 -3 -5 22 -13.312 55.2403 1 -3 -5 22 -18.129 47.2390 4 -3 5 22 -64.170 46.9144 4 -3 5 22 -7.0877 63.2246 1 -2 -5 22 21.1068 52.3579 1 -2 -5 22 15.0753 47.3496 4 -2 5 22 26.5142 57.6318 1 -2 5 22 -88.538 45.6484 4 -1 -5 22 36.9554 49.7684 4 -1 -5 22 11.0718 50.9651 1 -1 5 22 113.016 62.6592 1 -1 5 22 47.3015 55.3786 4 -4 0 23 25.6410 49.6046 4 -4 0 23 -119.99 58.0579 1 -3 0 23 -15.603 46.6626 4 -3 0 23 48.4008 58.5922 1 -2 0 23 -51.505 53.6701 1 -2 0 23 -44.382 44.4811 4 -1 0 23 -1.8117 56.0125 1 -1 0 23 -0.2902 34.1272 4 0 0 23 -4.5702 34.8308 4 0 0 23 -20.139 51.9349 1 -4 -1 23 62.8945 62.8185 1 -4 -1 23 28.6541 50.7818 4 -4 1 23 22.6337 45.6773 1 -4 1 23 -2.7680 47.6777 4 -3 -1 23 16.1264 50.1443 4 -3 -1 23 22.2616 60.8180 1 -3 1 23 32.8753 59.3181 1 -3 1 23 -34.091 47.8491 4 -2 -1 23 -6.3516 49.2207 4 -2 -1 23 87.6416 59.9184 1 -2 1 23 -36.231 55.2581 1 -2 1 23 97.9420 53.4348 4 -1 -1 23 25.7290 54.9359 1 -1 -1 23 13.6937 51.4392 4 -1 1 23 3.42067 58.0728 1 -1 1 23 28.1233 49.1100 4 0 -1 23 -52.836 48.8034 1 0 1 23 58.3221 55.3983 1 -4 -2 23 6.66698 64.3362 1 -4 2 23 -56.974 60.1908 1 -3 -2 23 23.3164 62.4390 1 -3 -2 23 23.9801 49.1717 4 -3 2 23 -13.728 62.3669 1 -3 2 23 38.0970 47.4338 4 -2 -2 23 38.7300 55.0644 1 -2 -2 23 58.6962 49.8053 4 -2 2 23 24.4234 51.5520 4 -2 2 23 93.7205 59.4668 1 -1 -2 23 10.9829 48.1952 4 -1 -2 23 -8.5566 55.6110 1 -1 2 23 -35.671 44.9405 4 -1 2 23 -34.399 55.0164 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4502 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71093 11.173 13.099 18.699 90.038 99.677 90.004 ) ; _shelx_hkl_checksum 89218 _shelx_fab_file ; -13 0 1 3.0337 -0.1938 -13 0 3 1.0424 0.0476 -13 0 5 0.1676 0.1668 -13 0 7 -4.7852 0.0188 -13 1 0 -2.7026 0.0632 -13 1 1 1.1301 0.0795 -13 1 2 -0.3441 0.1861 -13 1 3 0.1809 -0.1303 -13 1 4 -1.5807 -0.2021 -13 1 5 -1.4597 0.0493 -13 1 6 2.3733 0.0982 -13 1 7 -0.5061 0.0502 -13 2 1 -1.4685 -0.0839 -13 2 2 -1.3581 -0.0111 -13 2 3 -0.3812 -0.0278 -13 2 4 0.4617 0.2624 -13 2 5 1.3455 0.0332 -13 2 6 1.2710 -0.1303 -13 2 7 -2.2634 0.0440 -13 3 2 3.6988 0.1492 -13 3 3 1.0236 -0.2474 -13 3 4 -0.9790 -0.0558 -13 3 5 0.5047 0.0370 -12 0 -6 1.0026 0.3484 -12 0 -4 -1.5635 0.1441 -12 0 -2 -2.4476 -0.3082 -12 0 0 2.5111 0.0624 -12 0 2 1.1171 -0.0177 -12 0 4 0.9452 0.3255 -12 0 6 -3.1020 -0.1420 -12 0 8 -1.4734 0.1270 -12 0 10 4.0718 -0.1708 -12 0 12 -3.2456 -0.2534 -12 1 -5 0.1558 -0.6660 -12 1 -4 -0.6825 0.2573 -12 1 -3 1.6250 0.1119 -12 1 -2 0.9275 -0.0455 -12 1 -1 -0.5766 0.1549 -12 1 0 0.8264 -0.1696 -12 1 1 -1.1240 -0.0415 -12 1 2 1.5245 0.1649 -12 1 3 0.1587 -0.1882 -12 1 4 -0.7576 -0.0900 -12 1 5 -0.1053 -0.0339 -12 1 6 -1.0930 0.1322 -12 1 7 3.6191 0.0345 -12 1 8 0.4038 -0.1109 -12 1 9 -2.7713 -0.1962 -12 1 10 0.4041 0.1843 -12 1 11 -0.4452 0.4215 -12 1 12 0.5251 0.0476 -12 2 -5 2.2624 0.0130 -12 2 -4 0.2364 0.4426 -12 2 -3 -0.5314 -0.3948 -12 2 -2 1.8140 -0.2844 -12 2 -1 -0.2528 0.3079 -12 2 0 -0.3408 0.0295 -12 2 1 -1.2227 -0.1411 -12 2 2 -2.8751 0.0234 -12 2 3 -1.2827 0.1245 -12 2 4 0.2244 0.1516 -12 2 5 1.0217 -0.0267 -12 2 6 -1.0027 -0.0984 -12 2 7 0.2796 -0.0226 -12 2 8 -0.3246 0.1727 -12 2 9 -0.2463 0.0767 -12 2 10 2.5394 -0.1816 -12 2 11 -0.6956 -0.4095 -12 2 12 -1.7709 -0.3556 -12 3 -5 1.5679 -0.2591 -12 3 -4 -0.8281 0.4822 -12 3 -3 -3.8873 -0.0720 -12 3 -2 0.6625 0.0186 -12 3 -1 -0.7071 0.1091 -12 3 0 -1.1270 -0.1095 -12 3 1 4.7598 0.0110 -12 3 2 1.3352 0.1120 -12 3 3 2.7029 0.0029 -12 3 4 1.1335 -0.2017 -12 3 5 -0.5407 -0.0901 -12 3 6 0.8364 0.2276 -12 3 7 0.7566 -0.0254 -12 3 8 -1.1746 -0.2450 -12 3 9 -1.7984 0.0888 -12 3 10 -0.8346 0.2542 -12 3 11 -0.4565 0.3777 -12 4 -4 1.7366 0.2680 -12 4 -3 -1.3849 -0.4478 -12 4 -2 2.6765 0.0128 -12 4 -1 0.1599 0.2477 -12 4 0 -3.9082 -0.0715 -12 4 1 0.3412 -0.1972 -12 4 2 -3.9635 -0.1176 -12 4 3 -0.7722 0.0870 -12 4 4 -0.8991 0.0625 -12 4 5 -2.4097 -0.1651 -12 4 6 -0.4365 0.1191 -12 4 7 -0.3241 -0.0018 -12 4 8 0.3352 -0.0357 -12 4 9 3.9700 0.2607 -12 4 10 1.5104 -0.3560 -12 5 -2 1.8933 0.0208 -12 5 -1 2.3265 0.1528 -12 5 0 1.5394 -0.0762 -12 5 1 2.4353 0.0961 -12 5 2 0.1882 0.2322 -12 5 3 1.2121 0.0386 -12 5 4 -0.4589 0.0189 -12 5 5 1.3225 -0.0804 -12 5 6 2.5789 0.2599 -12 5 7 0.1734 -0.0608 -12 5 8 -2.9492 -0.3779 -12 5 9 -0.8309 0.0996 -12 6 0 -1.3059 -0.1913 -12 6 1 -3.6818 -0.1943 -12 6 2 0.6615 0.0514 -12 6 3 2.2932 -0.1074 -12 6 4 -2.0710 -0.0315 -12 6 5 0.8467 -0.1814 -12 6 6 -0.0430 -0.0124 -12 6 7 -1.0897 0.0453 -11 0 -9 -4.7449 0.5830 -11 0 -7 0.1671 0.1488 -11 0 -5 2.4129 -0.1694 -11 0 -3 -1.5908 -0.1523 -11 0 -1 -1.4495 0.2959 -11 0 1 1.4570 0.1091 -11 0 3 -0.2118 0.1590 -11 0 5 -0.0832 -0.0734 -11 0 7 -2.5275 -0.1914 -11 0 9 3.4646 0.0477 -11 0 11 0.1367 -0.0854 -11 0 13 -4.1240 -0.0682 -11 0 15 0.8299 -0.0476 -11 1 -9 -0.5740 0.3053 -11 1 -8 1.9492 -0.1388 -11 1 -7 0.4657 -0.1235 -11 1 -6 -1.5423 -0.0933 -11 1 -5 -2.0588 0.0621 -11 1 -4 -1.1090 -0.0026 -11 1 -3 -0.2531 0.1045 -11 1 -2 0.8894 0.0648 -11 1 -1 0.4273 -0.2964 -11 1 0 -0.4589 -0.2633 -11 1 1 1.2484 0.1843 -11 1 2 0.6349 -0.1286 -11 1 3 0.7933 0.0616 -11 1 4 0.1107 -0.1146 -11 1 5 -1.1329 0.0048 -11 1 6 1.1353 0.2692 -11 1 7 0.2567 0.0011 -11 1 8 0.0797 -0.0715 -11 1 9 -0.2160 -0.1262 -11 1 10 -3.0117 0.0459 -11 1 11 -0.2558 0.1487 -11 1 12 3.4109 0.1211 -11 1 13 1.5902 -0.1564 -11 1 14 0.7610 0.0682 -11 1 15 0.1809 -0.3058 -11 2 -8 0.2283 0.1905 -11 2 -7 0.0439 -0.0220 -11 2 -6 1.7844 0.2681 -11 2 -5 0.1843 0.2494 -11 2 -4 2.0558 -0.3182 -11 2 -3 2.9923 -0.1934 -11 2 -2 -0.8555 0.1934 -11 2 -1 1.1499 0.0203 -11 2 0 0.0334 0.0483 -11 2 1 -1.9989 0.1835 -11 2 2 -2.0606 -0.2283 -11 2 3 -2.4111 0.1167 -11 2 4 0.2885 0.1374 -11 2 5 0.5924 -0.0609 -11 2 6 0.0103 -0.1592 -11 2 7 -0.8701 -0.1033 -11 2 8 -0.1886 0.2151 -11 2 9 1.5122 0.0264 -11 2 10 0.5392 -0.0797 -11 2 11 -0.6246 -0.1742 -11 2 12 -1.7306 -0.1887 -11 2 13 -1.0237 -0.0180 -11 2 14 -2.4384 0.3498 -11 2 15 2.3709 0.2789 -11 3 -8 -1.0472 0.0772 -11 3 -7 -1.3766 -0.5907 -11 3 -6 2.4338 -0.0051 -11 3 -5 -2.2181 0.0601 -11 3 -4 -2.0811 -0.0451 -11 3 -3 1.1396 0.2336 -11 3 -2 -4.3810 0.2358 -11 3 -1 -0.0240 -0.2729 -11 3 0 2.0043 -0.1072 -11 3 1 0.0581 0.2410 -11 3 2 4.1782 -0.0163 -11 3 3 1.2312 -0.1009 -11 3 4 0.8599 -0.0856 -11 3 5 0.9259 0.0811 -11 3 6 -0.4629 0.0338 -11 3 7 1.0435 0.0224 -11 3 8 0.4274 0.0239 -11 3 9 -1.4708 -0.2067 -11 3 10 -0.5955 0.1974 -11 3 11 0.8709 0.4100 -11 3 12 -0.1972 0.1286 -11 3 13 2.4976 0.0425 -11 3 14 -2.9429 -0.1585 -11 4 -7 -1.7495 -0.4374 -11 4 -6 0.7719 0.4242 -11 4 -5 -1.9520 0.0185 -11 4 -4 -1.0621 -0.3357 -11 4 -3 4.1474 -0.0204 -11 4 -2 -2.3249 0.0331 -11 4 -1 -0.3706 -0.1026 -11 4 0 0.2063 0.0324 -11 4 1 -3.7640 -0.0167 -11 4 2 -0.3803 -0.1355 -11 4 3 -2.0044 -0.0031 -11 4 4 -0.9542 0.1004 -11 4 5 -0.0319 0.1058 -11 4 6 -3.1567 -0.2205 -11 4 7 -0.5774 0.0252 -11 4 8 1.7898 0.2393 -11 4 9 -0.3526 -0.0696 -11 4 10 2.1102 -0.1139 -11 4 11 1.1263 -0.2481 -11 4 12 -0.4726 -0.3997 -11 4 13 2.5778 -0.2102 -11 4 14 -0.6314 0.1958 -11 5 -7 -1.0144 -0.3902 -11 5 -6 2.5332 0.4688 -11 5 -5 1.4543 0.0084 -11 5 -4 -1.2159 -0.3171 -11 5 -3 2.1682 0.2890 -11 5 -2 -0.1621 0.0720 -11 5 -1 2.5102 -0.1056 -11 5 0 2.6441 0.1201 -11 5 1 1.6741 0.1855 -11 5 2 0.7678 -0.0167 -11 5 3 -0.7600 -0.0253 -11 5 4 1.1956 -0.0632 -11 5 5 2.2846 0.0709 -11 5 6 0.2962 -0.0243 -11 5 7 1.3313 -0.0026 -11 5 8 0.6050 -0.0645 -11 5 9 -5.0092 -0.2226 -11 5 10 -0.0170 0.0028 -11 5 11 -2.4727 0.1367 -11 5 12 -1.0215 0.3851 -11 5 13 -1.8578 0.0973 -11 6 -5 0.6315 0.2240 -11 6 -4 -0.1551 -0.2951 -11 6 -3 -0.0830 0.2531 -11 6 -2 -1.0570 -0.0839 -11 6 -1 -2.1954 -0.2771 -11 6 0 -4.5423 -0.0746 -11 6 1 0.5232 0.0657 -11 6 2 -1.4173 -0.1972 -11 6 3 -1.2577 0.1112 -11 6 4 1.6976 0.1095 -11 6 5 -1.4039 -0.0402 -11 6 6 -2.8456 -0.0620 -11 6 7 1.5537 -0.0678 -11 6 8 2.6363 0.1649 -11 6 9 -0.1753 0.1452 -11 6 10 4.8225 0.2782 -11 6 11 -1.2023 0.0029 -11 6 12 2.8986 0.2026 -11 7 -4 -0.9954 -0.4454 -11 7 -3 -2.7514 0.2109 -11 7 -2 1.6755 0.2100 -11 7 -1 1.6425 -0.0090 -11 7 0 -0.5098 0.0649 -11 7 1 5.0932 0.2262 -11 7 2 0.7637 -0.1426 -11 7 3 -0.9739 -0.0117 -11 7 4 3.7881 -0.0043 -11 7 5 -0.1502 -0.0567 -11 7 6 -2.0319 0.0493 -11 7 7 1.8709 0.0333 -11 7 8 -3.3413 0.1145 -11 7 9 -3.2725 -0.2811 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6 7 14 -1.6235 0.0009 6 7 15 2.3374 0.0345 6 8 6 0.2490 -0.1250 6 8 7 -0.1407 -0.0949 6 8 8 1.5319 0.0454 6 8 9 -0.0137 0.1180 6 8 10 -0.1036 0.0541 6 8 11 -2.4730 0.1705 6 8 12 0.0737 -0.1878 6 8 13 -0.0141 -0.3391 6 8 14 -3.2494 -0.0644 6 9 6 2.0218 0.1424 6 9 7 -1.4769 -0.0488 6 9 8 0.0976 -0.0434 6 9 9 -0.8992 0.0029 6 9 10 2.0287 -0.3843 6 9 11 -0.8852 0.1263 6 9 12 1.3832 0.3300 6 9 13 0.4722 0.0016 6 10 6 -0.3064 0.0216 6 10 7 -1.9344 -0.0963 6 10 8 1.2260 -0.0297 6 10 9 -1.3299 0.2186 6 10 10 0.4736 -0.0332 6 10 11 -1.4864 -0.0954 6 11 6 3.4634 -0.1064 6 11 7 0.5383 0.1510 6 11 8 1.6483 0.0504 6 11 9 -1.3511 0.0211 6 11 10 1.9203 0.1518 6 12 6 -0.6043 -0.1671 6 12 7 -1.7740 0.0128 6 12 8 0.7638 -0.0908 7 0 7 0.0448 -0.2362 7 0 9 -0.1227 1.2786 7 0 11 2.4039 -0.9106 7 0 13 0.4955 0.1877 7 0 15 -2.7033 0.0171 7 1 7 -0.9085 0.1594 7 1 8 -1.0333 -1.0282 7 1 9 -0.8066 -0.4196 7 1 10 -0.5961 -0.1731 7 1 11 1.6393 0.2202 7 1 12 -1.7150 0.5687 7 1 13 -0.0219 0.1542 7 1 14 2.0147 -0.3638 7 1 15 -2.4435 -0.2838 7 1 16 2.2143 0.3990 7 2 7 2.1700 -0.1929 7 2 8 1.7013 0.3245 7 2 9 1.6091 0.8837 7 2 10 -0.4820 0.1796 7 2 11 0.5961 -0.6375 7 2 12 -2.6617 -0.6535 7 2 13 -0.6335 0.2032 7 2 14 0.1205 0.4212 7 2 15 -2.6382 -0.1290 7 2 16 1.5507 0.4868 7 3 7 -0.1500 0.2986 7 3 8 -4.1799 -0.4036 7 3 9 -0.9345 -0.6572 7 3 10 -1.2315 0.0971 7 3 11 1.0588 0.5282 7 3 12 -0.5025 0.3644 7 3 13 3.6616 0.1285 7 3 14 1.4219 -0.4175 7 3 15 2.0710 -0.6441 7 3 16 2.8046 0.0778 7 4 7 2.7903 -0.0012 7 4 8 -0.5408 0.3356 7 4 9 2.8193 0.1118 7 4 10 1.4313 0.1669 7 4 11 1.2881 -0.3994 7 4 12 -0.9686 -0.4006 7 4 13 0.7038 0.1864 7 4 14 -4.4988 0.3725 7 4 15 -2.1280 0.4255 7 5 7 0.4478 0.1179 7 5 8 -1.9505 0.0326 7 5 9 -0.0718 -0.2388 7 5 10 -0.8069 -0.0098 7 5 11 -2.6713 0.1138 7 5 12 -1.1175 0.1207 7 5 13 0.3888 -0.1356 7 5 14 0.7656 -0.3958 7 5 15 2.1005 -0.1413 7 6 7 0.8399 -0.0784 7 6 8 -0.2750 -0.0885 7 6 9 -0.0150 0.1984 7 6 10 1.3852 -0.0682 7 6 11 -0.2453 0.0505 7 6 12 2.9473 0.0578 7 6 13 -0.8568 0.0179 7 6 14 1.5380 0.1629 7 7 7 -0.2485 0.0600 7 7 8 -1.1778 -0.1839 7 7 9 -0.3833 0.1762 7 7 10 0.3896 -0.1799 7 7 11 -0.9009 0.0242 7 7 12 0.7682 0.1448 7 7 13 -2.8455 0.1097 7 8 7 1.8993 0.1390 7 8 8 0.1625 -0.0699 7 8 9 1.9344 0.1464 7 8 10 -0.5505 0.1227 7 8 11 0.5330 -0.2529 7 8 12 -0.1295 -0.3257 7 9 7 2.2601 0.1149 7 9 8 -2.9320 -0.1332 7 9 9 0.5357 -0.3256 7 9 10 -1.7581 0.2702 7 9 11 1.9579 0.0136 7 10 7 -0.2516 -0.0331 7 10 8 -2.0283 0.1251 7 10 9 1.9154 -0.1250 7 10 10 -1.9614 0.3164 7 11 7 2.4938 0.0894 7 11 8 0.1945 0.2005 8 0 8 -1.4237 1.3119 8 0 10 -1.1330 -0.6913 8 0 12 2.5831 -0.2935 8 0 14 -2.8653 0.4924 8 1 8 -1.6133 -0.3289 8 1 9 1.5062 -0.4737 8 1 10 1.1114 0.0947 8 1 11 -0.7150 0.9421 8 1 12 0.8094 0.1450 8 1 13 1.0381 -0.6049 8 1 14 -2.3783 -0.3244 8 1 15 3.6096 0.1227 8 2 8 2.6548 0.7599 8 2 9 0.6230 0.2563 8 2 10 -0.5414 -0.4700 8 2 11 -1.7022 -0.6959 8 2 12 -1.4456 -0.1329 8 2 13 0.2115 0.3646 8 2 14 -4.2427 0.4679 8 2 15 1.1971 0.6129 8 3 8 -0.3944 -0.5770 8 3 9 -3.2381 -0.2178 8 3 10 -0.0251 0.4003 8 3 11 1.1121 0.5365 8 3 12 0.5081 0.3010 8 3 13 3.0238 -0.4237 8 3 14 2.6036 -0.8359 8 4 8 4.1731 0.1447 8 4 9 -1.0593 0.3520 8 4 10 1.5853 -0.1791 8 4 11 1.9278 -0.4010 8 4 12 -1.0995 -0.0924 8 4 13 -1.9747 0.4419 8 4 14 -1.5494 0.5367 8 5 8 2.0379 -0.3402 8 5 9 -1.8321 -0.0740 8 5 10 -0.7167 -0.0112 8 5 11 -0.0295 0.1594 8 5 12 -2.5468 -0.1445 8 5 13 0.5529 -0.3478 8 6 8 0.4624 0.0382 8 6 9 -1.0400 -0.0488 8 6 10 -0.4548 0.0220 8 6 11 2.7506 0.0122 8 6 12 -1.0204 0.0643 8 6 13 2.4467 0.1491 8 7 8 -0.2284 0.1741 8 7 9 -0.4362 -0.0890 8 7 10 -1.0241 0.2346 8 7 11 1.1443 0.1164 8 7 12 -2.8183 0.1834 8 8 8 3.0032 0.2185 8 8 9 0.8826 -0.2065 8 8 10 0.8708 -0.2562 8 8 11 0.7932 -0.3231 8 9 8 1.5970 -0.0648 8 9 9 -3.4424 0.1283 8 10 8 1.9036 -0.0480 9 0 9 -5.2194 -0.3662 9 0 11 0.0146 -0.6320 9 0 13 -0.1786 0.9018 9 1 9 0.0720 0.0281 9 1 10 3.2648 1.0299 9 1 11 1.4645 0.0870 9 1 12 0.0057 -0.3944 9 1 13 -1.6684 -0.4351 9 2 9 -0.2665 -0.2690 9 2 10 -1.6238 -0.6230 9 2 11 -2.6251 -0.4697 9 2 12 0.8477 0.2631 9 2 13 -4.2851 0.7616 9 3 9 1.5620 0.2286 9 3 10 0.2535 0.2651 9 3 11 -0.9265 0.4686 9 3 12 4.4354 -0.1877 9 3 13 -1.2389 -0.8807 9 4 9 3.2215 0.2236 9 4 10 -0.7037 -0.3765 9 4 11 -1.8566 -0.0707 9 4 12 2.7060 0.3530 9 5 9 3.5900 -0.0864 9 5 10 -0.3560 -0.0156 9 5 11 -2.1853 -0.0703 9 6 9 -0.3065 -0.1611 9 6 10 -0.2305 -0.0890 9 6 11 -1.3985 0.0063 9 7 9 -0.4243 0.4112 9 7 10 1.0936 0.2987 9 8 9 1.5765 -0.2942 10 0 10 -4.8989 -0.7123 10 1 10 1.6347 0.0423 10 1 11 1.8963 0.0180 10 2 10 -2.6957 -0.5655 10 2 11 -0.6052 0.1361 10 3 10 2.0636 0.5170 10 3 11 3.4451 -0.1060 10 4 10 -0.0585 0.3071 0 0 0 0.0 0.0 ; _shelx_fab_checksum 61824 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Hg1 Hg 0.56514(3) 0.40607(2) 0.74995(2) 0.05438(11) Uani 1 1 d . . . . . Cl1 Cl 0.4123(2) 0.32526(14) 0.66271(11) 0.0677(6) Uani 1 1 d . . . . . Cl2 Cl 0.7782(2) 0.42914(16) 0.75198(16) 0.0951(8) Uani 1 1 d . . . . . O2 O 0.1244(4) 0.5742(4) 0.6434(3) 0.0600(13) Uani 1 1 d . . . . . O1 O 0.5168(4) 0.5876(3) 0.6526(2) 0.0522(12) Uani 1 1 d . . . . . C17 C -0.0335(6) 0.6359(5) 0.7018(4) 0.0520(19) Uani 1 1 d . . . . . H17A H -0.063653 0.566319 0.700947 0.062 Uiso 1 1 calc R U . . . H17B H -0.049332 0.667688 0.746094 0.062 Uiso 1 1 calc R U . . . N4 N -0.1001(5) 0.6910(4) 0.6400(3) 0.0443(14) Uani 1 1 d . . . . . N2 N 0.5122(5) 0.6429(4) 0.7971(3) 0.0451(14) Uani 1 1 d . . . . . C6 C 0.6094(7) 0.6715(5) 0.7585(4) 0.0531(19) Uani 1 1 d . . . . . H6A H 0.672359 0.619677 0.766411 0.064 Uiso 1 1 calc R U . . . H6B H 0.644769 0.735354 0.778007 0.064 Uiso 1 1 calc R U . . . N1 N 0.4795(5) 0.5420(4) 0.8021(3) 0.0462(14) Uani 1 1 d . . . . . N3 N -0.0993(5) 0.7950(4) 0.6399(3) 0.0486(14) Uani 1 1 d . . . . . C15 C 0.2462(6) 0.5805(6) 0.6325(4) 0.059(2) Uani 1 1 d . . . . . H15A H 0.274323 0.512649 0.622773 0.071 Uiso 1 1 calc R U . . . H15B H 0.295935 0.604786 0.676855 0.071 Uiso 1 1 calc R U . . . C16 C 0.1000(6) 0.6334(5) 0.7028(4) 0.0484(18) Uani 1 1 d . . . . . H16A H 0.130433 0.702318 0.699288 0.058 Uiso 1 1 calc R U . . . H16B H 0.140584 0.603718 0.747943 0.058 Uiso 1 1 calc R U . . . C7 C 0.5660(7) 0.6835(5) 0.6777(4) 0.058(2) Uani 1 1 d . . . . . H7A H 0.504463 0.736375 0.668527 0.069 Uiso 1 1 calc R U . . . H7B H 0.633150 0.701791 0.653431 0.069 Uiso 1 1 calc R U . . . C13 C 0.1694(7) 0.7113(5) 0.5383(4) 0.061(2) Uani 1 1 d . . . . . H13 H 0.095834 0.710045 0.555410 0.074 Uiso 1 1 calc R U . . . C14 C 0.2641(7) 0.6504(5) 0.5710(4) 0.0482(18) Uani 1 1 d . . . . . C12 C 0.1822(11) 0.7738(7) 0.4810(5) 0.088(3) Uani 1 1 d . . . . . H12 H 0.118081 0.815218 0.460223 0.105 Uiso 1 1 calc R U . . . C20 C -0.1958(7) 0.7358(6) 0.5339(4) 0.063(2) Uani 1 1 d . . . . . H20 H -0.239346 0.734437 0.486918 0.076 Uiso 1 1 calc R U . . . C8 C 0.4785(7) 0.5824(6) 0.5756(4) 0.059(2) Uani 1 1 d . . . . . H8A H 0.455011 0.512566 0.562752 0.071 Uiso 1 1 calc R U . . . H8B H 0.547322 0.598928 0.552230 0.071 Uiso 1 1 calc R U . . . C4 C 0.4341(7) 0.7027(5) 0.8259(4) 0.0519(19) Uani 1 1 d . . . . . C1 C 0.3826(7) 0.5411(5) 0.8350(4) 0.0526(19) Uani 1 1 d . . . . . C9 C 0.3739(7) 0.6521(5) 0.5453(4) 0.0551(19) Uani 1 1 d . . . . . C21 C -0.1584(8) 0.8213(5) 0.5745(4) 0.061(2) Uani 1 1 d . . . . . C5 C 0.4461(8) 0.8174(5) 0.8272(5) 0.080(3) Uani 1 1 d . . . . . H5A H 0.523363 0.836273 0.854801 0.120 Uiso 1 1 calc R U . . . H5B H 0.382171 0.846612 0.849216 0.120 Uiso 1 1 calc R U . . . H5C H 0.440232 0.842497 0.778521 0.120 Uiso 1 1 calc R U . . . C2 C 0.3207(8) 0.4441(6) 0.8486(5) 0.073(2) Uani 1 1 d . . . . . H2A H 0.377727 0.399260 0.877199 0.109 Uiso 1 1 calc R U . . . H2B H 0.289433 0.411928 0.803152 0.109 Uiso 1 1 calc R U . . . H2C H 0.254917 0.458473 0.874224 0.109 Uiso 1 1 calc R U . . . C3 C 0.3522(7) 0.6402(6) 0.8507(4) 0.056(2) Uani 1 1 d . . . . . H3 H 0.288306 0.660297 0.873714 0.068 Uiso 1 1 calc R U . . . C11 C 0.2871(12) 0.7750(8) 0.4550(5) 0.101(4) Uani 1 1 d . . . . . H11 H 0.294703 0.816123 0.415453 0.121 Uiso 1 1 calc R U . . . C10 C 0.3851(9) 0.7148(7) 0.4869(5) 0.085(3) Uani 1 1 d . . . . . H10 H 0.457960 0.716693 0.469048 0.102 Uiso 1 1 calc R U . . . C18 C -0.1567(7) 0.6539(5) 0.5759(4) 0.0532(19) Uani 1 1 d . . . . . C19 C -0.1672(8) 0.5419(6) 0.5609(5) 0.082(3) Uani 1 1 d . . . . . H19A H -0.088505 0.514722 0.557258 0.123 Uiso 1 1 calc R U . . . H19B H -0.221544 0.530557 0.516055 0.123 Uiso 1 1 calc R U . . . H19C H -0.198145 0.508334 0.599627 0.123 Uiso 1 1 calc R U . . . C22 C -0.1758(10) 0.9324(6) 0.5536(5) 0.102(4) Uani 1 1 d . . . . . H22A H -0.201572 0.969581 0.592511 0.153 Uiso 1 1 calc R U . . . H22B H -0.236377 0.938081 0.510771 0.153 Uiso 1 1 calc R U . . . H22C H -0.100346 0.960003 0.544034 0.153 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 Hg1 0.0620(2) 0.03922(16) 0.06367(19) -0.00225(15) 0.01548(14) -0.00037(16) Cl1 0.0836(15) 0.0509(11) 0.0646(12) 0.0023(9) 0.0006(11) -0.0109(10) Cl2 0.0656(15) 0.0588(14) 0.173(2) 0.0306(14) 0.0539(16) 0.0109(11) O2 0.051(3) 0.062(3) 0.069(3) -0.015(3) 0.012(3) -0.002(3) O1 0.058(3) 0.044(3) 0.054(3) -0.005(2) 0.009(2) -0.003(2) C17 0.058(5) 0.041(4) 0.056(5) 0.006(3) 0.005(4) -0.002(4) N4 0.048(4) 0.038(3) 0.046(3) -0.001(3) 0.006(3) -0.001(3) N2 0.060(4) 0.032(3) 0.043(3) -0.008(3) 0.008(3) 0.007(3) C6 0.060(5) 0.033(4) 0.066(5) -0.006(3) 0.009(4) -0.001(3) N1 0.055(4) 0.033(3) 0.052(4) 0.001(3) 0.012(3) 0.005(3) N3 0.062(4) 0.034(3) 0.050(4) -0.001(3) 0.010(3) 0.001(3) C15 0.048(5) 0.059(5) 0.071(5) 0.008(4) 0.011(4) 0.014(4) C16 0.056(5) 0.040(4) 0.047(4) -0.001(3) 0.004(4) 0.006(3) C7 0.063(5) 0.045(4) 0.067(5) -0.004(4) 0.014(4) -0.005(4) C13 0.066(6) 0.053(5) 0.059(5) -0.004(4) -0.007(4) 0.007(4) C14 0.061(5) 0.038(4) 0.041(4) -0.005(3) -0.001(4) 0.002(4) C12 0.116(9) 0.070(6) 0.069(7) 0.011(5) -0.007(6) 0.008(6) C20 0.072(6) 0.069(5) 0.046(4) -0.002(4) -0.002(4) -0.003(4) C8 0.062(5) 0.065(5) 0.053(5) -0.008(4) 0.018(4) -0.004(4) C4 0.063(5) 0.038(4) 0.053(4) -0.008(3) 0.002(4) 0.008(4) C1 0.066(5) 0.047(4) 0.046(4) 0.001(3) 0.012(4) 0.012(4) C9 0.070(6) 0.051(4) 0.046(4) -0.002(4) 0.014(4) -0.004(4) C21 0.085(6) 0.048(4) 0.046(5) 0.002(4) -0.003(4) 0.009(4) C5 0.093(7) 0.038(4) 0.111(7) -0.014(4) 0.022(6) 0.010(4) C2 0.085(6) 0.054(5) 0.090(6) 0.009(4) 0.044(5) 0.004(4) C3 0.063(5) 0.054(5) 0.053(5) -0.006(4) 0.010(4) 0.012(4) C11 0.127(10) 0.105(8) 0.059(6) 0.033(6) -0.016(7) -0.014(8) C10 0.092(7) 0.106(7) 0.059(6) 0.005(5) 0.019(5) -0.020(6) C18 0.050(5) 0.050(5) 0.058(5) -0.009(4) 0.005(4) -0.004(4) C19 0.088(7) 0.066(5) 0.082(6) -0.024(5) -0.011(5) -0.014(5) C22 0.160(11) 0.059(6) 0.074(6) 0.013(5) -0.023(6) 0.016(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' Hg Hg -2.3894 9.2266 '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' 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 Cl1 Hg1 N3 107.25(14) . 2_546 Cl2 Hg1 Cl1 131.16(9) . . Cl2 Hg1 N3 92.68(15) . 2_546 N1 Hg1 Cl1 109.22(15) . . N1 Hg1 Cl2 112.12(16) . . N1 Hg1 N3 96.75(18) . 2_546 C15 O2 C16 113.4(5) . . C7 O1 C8 114.2(5) . . H17A C17 H17B 107.7 . . N4 C17 H17A 108.9 . . N4 C17 H17B 108.9 . . N4 C17 C16 113.4(6) . . C16 C17 H17A 108.9 . . C16 C17 H17B 108.9 . . N3 N4 C17 119.6(5) . . C18 N4 C17 128.9(6) . . C18 N4 N3 111.2(5) . . N1 N2 C6 120.7(5) . . C4 N2 C6 129.5(6) . . C4 N2 N1 109.4(6) . . N2 C6 H6A 109.1 . . N2 C6 H6B 109.1 . . N2 C6 C7 112.5(6) . . H6A C6 H6B 107.8 . . C7 C6 H6A 109.1 . . C7 C6 H6B 109.1 . . N2 N1 Hg1 125.2(4) . . C1 N1 Hg1 127.8(5) . . C1 N1 N2 106.6(5) . . N4 N3 Hg1 125.6(4) . 2_556 C21 N3 Hg1 126.1(4) . 2_556 C21 N3 N4 104.9(5) . . O2 C15 H15A 108.9 . . O2 C15 H15B 108.9 . . O2 C15 C14 113.5(6) . . H15A C15 H15B 107.7 . . C14 C15 H15A 108.9 . . C14 C15 H15B 108.9 . . O2 C16 C17 109.0(6) . . O2 C16 H16A 109.9 . . O2 C16 H16B 109.9 . . C17 C16 H16A 109.9 . . C17 C16 H16B 109.9 . . H16A C16 H16B 108.3 . . O1 C7 C6 106.3(5) . . O1 C7 H7A 110.5 . . O1 C7 H7B 110.5 . . C6 C7 H7A 110.5 . . C6 C7 H7B 110.5 . . H7A C7 H7B 108.7 . . C14 C13 H13 119.5 . . C12 C13 H13 119.5 . . C12 C13 C14 121.0(9) . . C13 C14 C15 119.8(7) . . C13 C14 C9 119.5(7) . . C9 C14 C15 120.7(6) . . C13 C12 H12 120.0 . . C11 C12 C13 120.1(10) . . C11 C12 H12 120.0 . . C21 C20 H20 126.7 . . C18 C20 H20 126.7 . . C18 C20 C21 106.5(6) . . O1 C8 H8A 108.4 . . O1 C8 H8B 108.4 . . O1 C8 C9 115.3(6) . . H8A C8 H8B 107.5 . . C9 C8 H8A 108.4 . . C9 C8 H8B 108.4 . . N2 C4 C5 121.6(7) . . N2 C4 C3 107.6(6) . . C3 C4 C5 130.8(7) . . N1 C1 C2 121.5(6) . . N1 C1 C3 109.7(7) . . C3 C1 C2 128.8(7) . . C14 C9 C8 122.0(6) . . C10 C9 C14 118.9(8) . . C10 C9 C8 119.0(8) . . N3 C21 C20 110.7(6) . . N3 C21 C22 120.6(7) . . C20 C21 C22 128.7(7) . . C4 C5 H5A 109.5 . . C4 C5 H5B 109.5 . . C4 C5 H5C 109.5 . . H5A C5 H5B 109.5 . . H5A C5 H5C 109.5 . . H5B C5 H5C 109.5 . . C1 C2 H2A 109.5 . . C1 C2 H2B 109.5 . . C1 C2 H2C 109.5 . . H2A C2 H2B 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C4 C3 C1 106.7(7) . . C4 C3 H3 126.7 . . C1 C3 H3 126.7 . . C12 C11 H11 119.8 . . C12 C11 C10 120.4(9) . . C10 C11 H11 119.8 . . C9 C10 C11 120.1(9) . . C9 C10 H10 119.9 . . C11 C10 H10 119.9 . . N4 C18 C20 106.7(6) . . N4 C18 C19 122.0(7) . . C20 C18 C19 131.2(7) . . C18 C19 H19A 109.5 . . C18 C19 H19B 109.5 . . C18 C19 H19C 109.5 . . H19A C19 H19B 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C21 C22 H22A 109.5 . . C21 C22 H22B 109.5 . . C21 C22 H22C 109.5 . . H22A C22 H22B 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Hg1 Cl1 2.399(2) . Hg1 Cl2 2.391(2) . Hg1 N1 2.313(5) . Hg1 N3 2.498(5) 2_546 O2 C15 1.410(8) . O2 C16 1.418(8) . O1 C7 1.418(7) . O1 C8 1.433(8) . C17 H17A 0.9700 . C17 H17B 0.9700 . C17 N4 1.456(8) . C17 C16 1.488(9) . N4 N3 1.361(7) . N4 C18 1.347(8) . N2 C6 1.449(9) . N2 N1 1.377(7) . N2 C4 1.350(8) . C6 H6A 0.9700 . C6 H6B 0.9700 . C6 C7 1.514(9) . N1 C1 1.331(9) . N3 C21 1.333(8) . C15 H15A 0.9700 . C15 H15B 0.9700 . C15 C14 1.510(10) . C16 H16A 0.9700 . C16 H16B 0.9700 . C7 H7A 0.9700 . C7 H7B 0.9700 . C13 H13 0.9300 . C13 C14 1.382(9) . C13 C12 1.374(12) . C14 C9 1.388(10) . C12 H12 0.9300 . C12 C11 1.341(13) . C20 H20 0.9300 . C20 C21 1.378(10) . C20 C18 1.357(10) . C8 H8A 0.9700 . C8 H8B 0.9700 . C8 C9 1.515(10) . C4 C5 1.508(9) . C4 C3 1.365(10) . C1 C2 1.489(10) . C1 C3 1.385(9) . C9 C10 1.388(10) . C21 C22 1.510(10) . C5 H5A 0.9600 . C5 H5B 0.9600 . C5 H5C 0.9600 . C2 H2A 0.9600 . C2 H2B 0.9600 . C2 H2C 0.9600 . C3 H3 0.9300 . C11 H11 0.9300 . C11 C10 1.399(13) . C10 H10 0.9300 . C18 C19 1.495(10) . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.500 0.000 152.7 27.9 '1 C2H6O' 2 0.500 0.000 0.500 152.7 27.9 '1 C2H6O'