#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:20:42 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270039 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708586.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_7708586 loop_ _publ_author_name 'Hong, Kangsan' 'Lim, Sangwoo' 'Moon, Heehun' 'Kim, Dongwon' 'Kim, Dongwook' 'Jung, Ok-Sang' _publ_section_title ; Straightforward formation of dianionic acetonylate: self-assembly of mercury(II) with pyridyl donor ligands in acetone ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03115E _journal_year 2021 _chemical_formula_sum 'C40 H60 Cl4 Hg4 N4 O18 Si4' _chemical_formula_weight 1941.44 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-08-28 deposited with the CCDC. 2021-10-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.8211(12) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 21.1453(8) _cell_length_b 17.4789(7) _cell_length_c 8.6030(3) _cell_measurement_reflns_used 9420 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.10 _cell_measurement_theta_min 3.07 _cell_volume 3073.9(2) _computing_cell_refinement 'Bruker APEX software' _computing_data_collection 'Bruker APEX software' _computing_data_reduction 'Bruker APEX software' _computing_molecular_graphics ORTEP _computing_publication_material CIFTAB _computing_structure_refinement SHELXL _computing_structure_solution SHELXS _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'CCD detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_unetI/netI 0.0430 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 22816 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.320 _diffrn_reflns_theta_min 2.449 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 10.275 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.098 _exptl_crystal_description needle _exptl_crystal_F_000 1832 _exptl_crystal_size_max 0.157 _exptl_crystal_size_mid 0.033 _exptl_crystal_size_min 0.031 _refine_diff_density_max 2.029 _refine_diff_density_min -2.269 _refine_diff_density_rms 0.266 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.212 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 288 _refine_ls_number_reflns 3938 _refine_ls_number_restraints 604 _refine_ls_restrained_S_all 1.149 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0612 _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^)+(0.0515P)^2^+116.6141P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1593 _refine_ls_wR_factor_ref 0.1652 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3318 _reflns_number_total 3938 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03115e2.cif _cod_data_source_block HgClO4_dianion_sq _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 3073.8(2) _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 7708586 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.295 _shelx_estimated_absorpt_t_max 0.741 _shelx_res_file ; TITL HgClO4_dianion in C2/m HgClO4_dianion_sq.res created by SHELXL-2018/3 at 14:50:43 on 28-Aug-2021 CELL 0.71073 21.14530 17.47890 8.60300 90.0000 104.8211 90.0000 ZERR 2.00 0.00080 0.00070 0.00030 0.0000 0.0012 0.0000 LATT 7 SYMM -X, Y, -Z SFAC C H N O SI CL HG UNIT 80 120 8 36 8 8 8 OMIT -3 3 1 OMIT 1 3 0 OMIT 0 2 1 OMIT -6 2 4 OMIT 3 7 0 ACTA OMIT 2 4 0 OMIT 3 3 0 OMIT 2 0 1 OMIT -3 3 3 OMIT 4 0 1 OMIT 0 0 2 OMIT -4 2 2 OMIT 3 1 0 OMIT -1 3 1 LIST 4 TEMP -100.000 SIZE 0.031 0.033 0.157 CONF MERG 2 L.S. 7 0 8 BOND $H FMAP 2 EQIV $3 x, -y+1, z ISOR 0.01 C12 DFIX 1.90 Si8 C11 DANG 2.10 C11 C11_$3 DFIX 1.50 C11 C12 C11B C12B DFIX 1.38 0.01 Cl1A O2A Cl1A O3A Cl1A O4A Cl1A O5A DFIX 1.38 0.01 Cl6A O7A Cl6A O8A Cl6A O9A Cl6A O10A ISOR 0.02 SIMU 0.02 ISOR 0.005 C9 C9B O13 C12A C11A PLAN 5 ABIN WGHT 0.051500 116.614098 FVAR 0.05045 0.48710 HG1 7 0.413718 0.399536 0.810513 11.00000 0.03254 0.04716 = 0.03416 -0.00458 0.00689 -0.00693 PART 1 AFIX 66 N2A 3 0.318383 0.384453 0.869131 21.00000 0.01478 0.01007 = 0.03928 -0.01073 0.00360 0.00172 C3A 1 0.305777 0.384480 1.019976 21.00000 0.02544 0.02177 = 0.04102 -0.00572 -0.00224 0.00545 AFIX 43 H3A 2 0.340335 0.393212 1.113375 21.00000 -1.20000 AFIX 65 C4A 1 0.242609 0.371731 1.034163 21.00000 0.02925 0.02833 = 0.03845 -0.00961 0.01191 0.00461 AFIX 43 H4A 2 0.233994 0.371749 1.137259 21.00000 -1.20000 AFIX 65 C5A 1 0.192046 0.358955 0.897507 21.00000 0.02213 0.03047 = 0.03451 -0.01112 0.01232 0.00264 AFIX 43 H5A 2 0.148873 0.350242 0.907204 21.00000 -1.20000 AFIX 65 C6A 1 0.204651 0.358929 0.746661 21.00000 0.01867 0.01693 = 0.03038 -0.00531 0.00413 -0.00256 C7A 1 0.267819 0.371678 0.732471 21.00000 0.02288 0.01778 = 0.03004 -0.01369 0.01087 -0.00504 AFIX 43 H7A 2 0.276433 0.371659 0.629375 21.00000 -1.20000 AFIX 0 SI8 5 0.132332 0.350969 0.557835 21.00000 0.01734 0.02032 = 0.03645 -0.00342 0.00365 -0.00189 C9 1 0.167349 0.338234 0.381035 21.00000 0.03048 0.03300 = 0.03321 -0.00275 0.00689 0.00842 AFIX 137 H9A 2 0.201575 0.299001 0.405505 21.00000 -1.50000 H9B 2 0.186161 0.386741 0.357285 21.00000 -1.50000 H9C 2 0.132687 0.322277 0.287535 21.00000 -1.50000 AFIX 0 C10 1 0.080946 0.267680 0.579914 21.00000 0.03615 0.03883 = 0.05183 0.00060 -0.00272 -0.01711 AFIX 137 H10A 2 0.048717 0.258082 0.477605 21.00000 -1.50000 H10B 2 0.058231 0.278514 0.663502 21.00000 -1.50000 H10C 2 0.108747 0.222446 0.610298 21.00000 -1.50000 AFIX 0 C11 1 0.083973 0.441463 0.545321 21.00000 0.01306 0.05014 = 0.04548 -0.00400 0.00900 0.00814 AFIX 23 H11A 2 0.047315 0.442836 0.447122 21.00000 -1.20000 H11B 2 0.066644 0.448260 0.640991 21.00000 -1.20000 AFIX 0 C12 1 0.134493 0.500000 0.539533 20.50000 0.01648 0.04697 = 0.04000 0.00000 0.01226 0.00000 AFIX 23 H12A 2 0.148616 0.500000 0.438338 20.50000 -1.20000 H12B 2 0.172498 0.500000 0.634756 20.50000 -1.20000 AFIX 66 PART 2 N2B 3 0.326390 0.366580 0.854585 -21.00000 0.02333 0.01531 = 0.03546 -0.01182 0.01292 -0.00047 C3B 1 0.317186 0.365270 1.008861 -21.00000 0.02415 0.02436 = 0.03690 -0.02005 0.00981 0.00232 AFIX 43 H3B 2 0.352905 0.375259 1.098985 -21.00000 -1.20000 AFIX 65 C4B 1 0.255721 0.349343 1.031271 -21.00000 0.02517 0.02992 = 0.03074 -0.01213 0.01423 0.00490 AFIX 43 H4B 2 0.249431 0.348448 1.136711 -21.00000 -1.20000 AFIX 65 C5B 1 0.203458 0.334728 0.899405 -21.00000 0.01729 0.02814 = 0.03094 -0.00633 0.01047 0.00217 AFIX 43 H5B 2 0.161450 0.323843 0.914722 -21.00000 -1.20000 AFIX 65 C6B 1 0.212661 0.336038 0.745129 -21.00000 0.02098 0.01774 = 0.02860 -0.00678 0.00814 -0.00426 C7B 1 0.274126 0.351964 0.722717 -21.00000 0.02231 0.01853 = 0.03024 -0.01029 0.00866 -0.00169 AFIX 43 H7B 2 0.280415 0.352860 0.617276 -21.00000 -1.20000 AFIX 0 SI8B 5 0.145338 0.324211 0.553925 -21.00000 0.01942 0.02017 = 0.03018 -0.00292 0.00073 -0.00151 C9B 1 0.183868 0.321248 0.380037 -21.00000 0.03872 0.03055 = 0.03525 -0.00312 0.00845 0.01162 AFIX 137 H9BA 2 0.153749 0.296807 0.287692 -21.00000 -1.50000 H9BB 2 0.224664 0.291894 0.410449 -21.00000 -1.50000 H9BC 2 0.193294 0.373497 0.351242 -21.00000 -1.50000 AFIX 0 C10B 1 0.103144 0.232031 0.572376 -21.00000 0.04310 0.03294 = 0.04408 -0.00010 -0.00405 -0.00966 AFIX 137 H10D 2 0.072553 0.219587 0.469156 -21.00000 -1.50000 H10E 2 0.079061 0.237022 0.655209 -21.00000 -1.50000 H10F 2 0.135682 0.191127 0.602441 -21.00000 -1.50000 AFIX 0 C11B 1 0.095454 0.416760 0.541237 -21.00000 0.01025 0.04319 = 0.03786 -0.00090 0.00543 0.01037 AFIX 23 H11E 2 0.063741 0.415651 0.434354 -21.00000 -1.20000 H11F 2 0.069375 0.410850 0.621061 -21.00000 -1.20000 AFIX 0 C12B 1 0.122407 0.500000 0.562509 -20.50000 0.01951 0.05533 = 0.04460 0.00000 0.01224 0.00000 AFIX 23 H12C 2 0.149263 0.500001 0.675157 -20.50000 -1.20000 H12D 2 0.154437 0.500001 0.496333 -20.50000 -1.20000 AFIX 0 PART 0 CL1A 6 0.489912 0.229012 0.993192 10.50000 0.03297 0.02907 = 0.05676 -0.00606 -0.00510 -0.00231 O2A 4 0.549110 0.264282 0.996285 10.50000 0.06356 0.05560 = 0.07588 -0.03494 -0.00965 0.00627 O3A 4 0.475533 0.175515 0.867889 10.50000 0.06251 0.06830 = 0.06656 -0.01427 -0.00519 -0.01431 O4A 4 0.494475 0.184132 1.129159 10.50000 0.06925 0.08962 = 0.08525 0.00450 0.02971 0.00168 O5A 4 0.438674 0.280496 0.969735 10.50000 0.04112 0.04761 = 0.09630 0.00195 -0.00425 0.00502 SAME 0.01 Cl1A > O5A CL6A 6 0.329737 0.514083 0.421952 10.50000 0.02396 0.03107 = 0.02341 -0.00050 0.00665 -0.00020 O7A 4 0.267813 0.500000 0.319665 10.50000 0.03934 0.06369 = 0.05280 0.00000 -0.00656 0.00000 O8A 4 0.327807 0.500000 0.580967 10.50000 0.04665 0.06038 = 0.02766 0.00000 0.01773 0.00000 O9A 4 0.345102 0.591543 0.422373 10.50000 0.05760 0.04321 = 0.04684 0.00336 0.00200 -0.01716 O10A 4 0.377365 0.469298 0.382152 10.50000 0.05272 0.07501 = 0.05273 -0.01380 0.01692 0.01946 PART C11A 1 0.500111 0.426728 0.743848 11.00000 0.02653 0.03349 = 0.02992 -0.00463 0.00988 0.00005 AFIX 23 H11C 2 0.532767 0.385546 0.779243 11.00000 -1.20000 H11D 2 0.490700 0.431029 0.625387 11.00000 -1.20000 AFIX 0 C12A 1 0.526712 0.500000 0.818957 10.50000 0.02023 0.03121 = 0.02535 0.00000 0.01115 0.00000 O13 4 0.569579 0.500000 0.949988 10.50000 0.01931 0.04576 = 0.02252 0.00000 0.00930 0.00000 HKLF 4 REM HgClO4_dianion in C2/m REM wR2 = 0.1652, GooF = S = 1.212, Restrained GooF = 1.149 for all data REM R1 = 0.0612 for 3318 Fo > 4sig(Fo) and 0.0736 for all 3938 data REM 288 parameters refined using 604 restraints END WGHT 0.0515 116.6146 REM Highest difference peak 2.029, deepest hole -2.269, 1-sigma level 0.266 Q1 1 0.5000 0.4262 0.5000 10.50000 0.05 2.03 Q2 1 0.3330 0.5000 0.4766 10.50000 0.05 1.62 Q3 1 0.3065 0.5000 0.3962 10.50000 0.05 1.56 Q4 1 0.3122 0.3831 0.9412 11.00000 0.05 1.36 Q5 1 0.4939 0.2396 1.0397 11.00000 0.05 1.30 ; _shelx_res_checksum 1991 _shelx_hkl_file ; 4 0 0 163.35 10.39 4 0 0 177.50 10.17 -4 0 0 158.59 10.38 -4 0 0 185.56 10.18 -6 0 0 205.81 12.98 6 0 0 221.71 12.46 -6 0 0 226.57 12.47 6 0 0 182.28 12.76 8 0 0 89.71 5.37 8 0 0 79.84 5.81 -8 0 0 82.79 5.80 -8 0 0 95.57 5.40 -10 0 0 172.07 11.49 -10 0 0 194.47 11.00 10 0 0 185.20 10.98 10 0 0 174.65 11.55 12 0 0 499.31 28.99 12 0 0 476.02 29.68 -12 0 0 452.84 29.57 -12 0 0 523.11 29.01 14 0 0 41.15 3.63 -14 0 0 34.78 3.35 14 0 0 38.54 2.88 -14 0 0 36.76 2.72 -16 0 0 56.92 5.02 -16 0 0 65.37 4.21 16 0 0 56.59 4.13 16 0 0 69.18 5.17 -18 0 0 118.38 8.84 -18 0 0 129.57 8.05 18 0 0 130.43 9.05 20 0 0 9.02 2.39 -20 0 0 5.24 1.27 -20 0 0 6.55 2.16 -20 0 0 8.74 2.05 -22 0 0 65.16 5.84 -22 0 0 74.04 5.34 -22 0 0 66.71 4.95 22 0 0 77.78 6.60 -24 0 0 42.69 3.67 -24 0 0 46.71 4.77 24 0 0 54.47 5.28 -24 0 0 46.84 3.99 -26 0 0 -0.54 1.44 -26 0 0 -0.59 1.98 -26 0 0 0.95 1.25 3 -1 0 33.49 2.23 -3 -1 0 39.77 2.24 3 -1 0 34.13 2.50 -3 -1 0 38.48 2.37 -3 -1 0 37.77 2.24 3 1 0 33.48 2.35 3 1 0 36.93 2.23 -3 1 0 34.70 2.53 -3 1 0 38.28 2.25 5 -1 0 143.78 8.77 -5 -1 0 127.68 8.54 5 -1 0 148.26 8.37 -5 -1 0 144.44 8.35 5 1 0 125.54 8.55 -5 1 0 147.50 8.37 -5 1 0 133.33 9.04 5 1 0 147.09 8.36 7 -1 0 225.49 13.99 -7 -1 0 228.42 13.48 -7 -1 0 223.44 13.80 7 -1 0 239.32 13.50 -7 1 0 215.98 13.96 7 1 0 212.83 13.80 -7 1 0 250.37 13.51 7 1 0 214.08 13.46 9 -1 0 6.64 0.72 -9 -1 0 5.08 0.73 9 -1 0 5.92 1.45 -9 -1 0 6.36 1.29 9 1 0 6.28 0.71 -9 1 0 5.00 0.75 -9 1 0 4.62 1.33 9 1 0 6.53 1.35 -11 -1 0 340.71 19.35 11 -1 0 326.38 20.13 -11 -1 0 327.28 19.87 11 -1 0 319.95 19.33 -11 1 0 343.45 19.36 11 1 0 306.00 19.87 -11 1 0 304.36 19.99 11 1 0 322.47 19.33 13 -1 0 136.32 9.05 13 -1 0 133.18 8.20 -13 -1 0 139.20 8.21 -13 -1 0 119.35 8.70 -13 1 0 150.92 8.27 -13 1 0 124.31 8.95 13 1 0 129.98 8.89 13 1 0 126.30 8.17 15 -1 0 52.33 4.26 -15 -1 0 52.82 3.30 15 -1 0 44.52 3.21 -15 -1 0 48.78 3.38 -15 -1 0 43.67 3.83 15 1 0 43.37 3.20 -15 1 0 40.52 4.00 15 1 0 40.43 3.84 -15 1 0 47.26 3.26 -17 -1 0 37.75 2.90 -17 -1 0 39.34 3.99 17 -1 0 39.42 3.98 -17 1 0 41.18 2.95 17 1 0 40.02 3.84 -17 1 0 34.03 3.81 -19 -1 0 36.68 3.58 -19 -1 0 30.33 2.87 19 -1 0 38.32 3.92 -19 -1 0 33.66 2.94 -19 1 0 35.19 2.98 19 1 0 34.54 3.69 -19 1 0 32.93 3.68 -21 -1 0 3.92 1.61 21 -1 0 6.26 2.73 -21 -1 0 4.50 1.86 -21 -1 0 4.37 1.25 -21 1 0 3.42 1.53 21 1 0 10.66 2.48 -21 1 0 5.58 2.09 -21 1 0 3.44 1.27 -23 -1 0 39.01 4.02 -23 -1 0 34.87 3.44 23 -1 0 43.26 4.47 -23 -1 0 32.71 3.07 -23 1 0 37.26 3.13 -23 1 0 34.74 4.20 -23 1 0 37.26 3.45 23 1 0 39.43 4.52 -25 -1 0 6.45 1.75 -25 -1 0 6.12 1.86 -25 -1 0 9.24 2.43 -25 1 0 8.74 2.74 -25 1 0 9.56 2.31 -25 1 0 7.08 1.78 -27 -1 0 -1.18 1.94 -27 -1 0 2.08 1.64 -27 1 0 1.40 1.80 2 -2 0 7.28 0.53 2 -2 0 7.91 0.90 -2 -2 0 7.02 0.51 -2 -2 0 6.70 0.65 -2 -2 0 6.95 0.51 -2 2 0 8.25 0.54 -2 2 0 7.07 0.93 2 2 0 7.04 0.64 2 2 0 5.89 0.50 2 2 0 5.74 0.49 4 -2 0 95.99 6.04 -4 -2 0 93.60 5.55 4 -2 0 90.71 5.57 -4 -2 0 91.64 5.55 -4 -2 0 94.54 5.70 4 2 0 92.67 5.56 4 2 0 95.27 5.74 -4 2 0 88.18 6.03 4 2 0 92.04 5.56 -4 2 0 91.06 5.57 -6 -2 0 54.24 3.30 6 -2 0 54.12 3.90 -6 -2 0 55.13 3.32 -6 -2 0 55.74 3.56 6 -2 0 52.30 3.31 6 2 0 52.91 3.29 6 2 0 46.36 3.51 -6 2 0 52.67 3.90 -6 2 0 52.83 3.32 8 -2 0 18.57 1.34 -8 -2 0 18.40 1.64 -8 -2 0 15.55 1.28 8 -2 0 17.79 1.94 -8 -2 0 15.84 1.34 8 2 0 15.60 1.27 8 2 0 16.01 1.67 -8 2 0 21.27 1.37 -8 2 0 17.36 2.07 -10 -2 0 13.22 1.11 -10 -2 0 13.33 1.16 10 -2 0 13.10 1.85 10 -2 0 11.28 1.10 -10 -2 0 12.92 1.45 -10 2 0 9.98 1.08 10 2 0 10.31 1.07 -10 2 0 14.22 2.29 10 2 0 10.12 1.47 12 -2 0 68.59 4.22 12 -2 0 62.36 4.96 -12 -2 0 66.16 4.25 -12 -2 0 62.85 4.62 -12 -2 0 63.09 4.16 -12 2 0 63.59 5.07 12 2 0 63.71 4.75 -12 2 0 68.77 4.23 12 2 0 58.21 4.13 -14 -2 0 13.18 1.81 -14 -2 0 9.38 1.36 -14 -2 0 11.89 1.23 14 -2 0 9.99 2.18 14 2 0 10.41 1.91 -14 2 0 8.44 2.06 -14 2 0 8.42 1.22 -16 -2 0 12.22 1.54 -16 -2 0 12.57 1.57 -16 -2 0 17.33 2.16 16 -2 0 13.78 1.62 16 2 0 11.71 1.39 -16 2 0 15.28 2.83 -16 2 0 14.82 1.69 16 2 0 15.31 2.55 -18 -2 0 8.03 1.51 18 -2 0 10.37 2.55 -18 -2 0 7.20 1.34 -18 -2 0 9.81 3.45 -18 2 0 5.47 1.28 18 2 0 9.78 2.40 -18 2 0 8.45 2.44 -20 -2 0 4.55 1.58 20 -2 0 10.29 3.11 -20 -2 0 5.74 1.28 -20 -2 0 5.98 1.95 -20 2 0 9.14 2.70 -20 2 0 7.99 1.39 20 2 0 10.42 2.43 22 -2 0 5.81 2.38 -22 -2 0 3.76 1.91 -22 -2 0 6.37 1.79 -22 -2 0 4.30 1.37 -22 2 0 7.83 2.60 22 2 0 11.58 2.39 -22 2 0 3.46 1.27 -24 -2 0 7.77 2.23 -24 -2 0 8.17 1.67 -24 -2 0 7.47 1.99 -24 2 0 9.15 1.70 -24 2 0 10.07 2.86 -24 2 0 8.67 2.28 -26 -2 0 0.36 1.14 -26 -2 0 1.96 1.52 -26 -2 0 0.14 2.05 -26 2 0 -0.08 1.84 -26 2 0 1.17 1.20 -1 -3 0 14.81 0.97 -1 -3 0 14.09 1.16 1 -3 0 15.77 1.02 1 -3 0 16.98 1.40 -1 -3 0 14.52 1.00 1 3 0 13.39 1.14 -1 3 0 17.77 0.99 1 3 0 12.59 0.96 1 3 0 12.12 0.95 1 3 0 14.86 1.27 -1 3 0 16.19 1.56 3 -3 0 84.10 5.38 -3 -3 0 79.85 4.84 3 -3 0 78.59 4.88 -3 -3 0 83.55 5.03 -3 -3 0 82.37 4.86 -3 3 0 70.67 5.31 -3 3 0 74.41 4.86 3 3 0 86.06 5.05 3 3 0 80.52 4.84 3 3 0 86.05 4.87 -5 -3 0 229.30 13.30 5 -3 0 225.45 13.71 -5 -3 0 219.74 13.10 -5 -3 0 216.41 13.09 5 3 0 214.27 13.10 5 3 0 218.44 13.31 5 3 0 219.96 13.10 -5 3 0 227.35 13.14 -5 3 0 211.78 13.71 -5 3 0 224.08 13.13 -7 -3 0 164.32 9.79 -7 -3 0 169.26 9.55 -7 -3 0 161.54 9.55 7 -3 0 158.32 9.57 7 -3 0 164.04 10.29 7 3 0 155.47 9.54 -7 3 0 152.66 9.57 -7 3 0 154.05 10.29 7 3 0 151.72 9.83 -9 -3 0 1.38 0.51 -9 -3 0 1.65 0.76 -9 -3 0 1.02 0.49 9 -3 0 1.27 0.47 9 -3 0 2.06 1.23 -9 3 0 1.58 0.51 9 3 0 1.29 0.83 9 3 0 0.86 0.42 -9 3 0 0.34 1.01 -11 -3 0 32.58 2.24 -11 -3 0 29.53 2.56 -11 -3 0 33.33 2.29 11 -3 0 32.51 3.15 11 -3 0 29.93 2.23 -11 3 0 32.29 3.23 -11 3 0 31.68 2.26 11 3 0 30.64 2.20 11 3 0 27.17 2.66 -13 -3 0 11.43 1.21 13 -3 0 11.78 2.38 -13 -3 0 11.73 1.35 13 -3 0 9.33 1.17 -13 -3 0 11.93 1.66 -13 3 0 11.74 2.43 -13 3 0 9.85 1.21 13 3 0 11.29 1.22 15 -3 0 7.29 2.20 -15 -3 0 7.53 1.71 15 -3 0 6.79 1.10 -15 -3 0 6.59 1.24 -15 -3 0 8.62 1.33 15 3 0 7.00 1.12 15 3 0 6.62 1.64 -15 3 0 8.50 2.43 -15 3 0 7.02 1.32 -17 -3 0 9.25 1.42 -17 -3 0 11.86 2.19 17 -3 0 9.61 2.38 -17 -3 0 13.85 1.78 17 3 0 11.73 2.28 -17 3 0 8.90 1.46 -17 3 0 8.37 2.56 19 -3 0 12.05 3.29 -19 -3 0 9.08 1.75 -19 -3 0 10.53 1.57 -19 -3 0 9.96 2.12 -19 3 0 5.44 2.38 19 3 0 8.55 2.17 -19 3 0 8.30 1.56 21 -3 0 8.24 2.53 -21 -3 0 1.87 1.08 -21 -3 0 1.34 1.51 -21 3 0 4.71 2.59 -21 3 0 2.08 1.17 -23 -3 0 5.68 1.47 -23 -3 0 9.63 1.86 -23 -3 0 5.68 2.03 -23 3 0 3.74 1.40 23 3 0 10.51 2.38 -23 3 0 4.10 2.55 -25 -3 0 0.32 1.58 -25 -3 0 2.24 1.41 -25 -3 0 1.32 1.70 -25 3 0 1.15 1.58 -25 3 0 1.18 1.19 -27 -3 0 0.52 2.77 -27 3 0 3.33 1.87 -27 3 0 2.13 2.59 0 -4 0 518.32 27.37 0 4 0 425.93 26.91 0 4 0 479.25 27.33 0 4 0 409.22 26.91 -2 -4 0 68.81 3.73 2 -4 0 55.75 3.73 -2 -4 0 64.94 3.73 2 -4 0 63.48 4.25 -2 -4 0 68.29 4.00 2 4 0 52.85 3.91 2 4 0 52.95 3.70 -2 4 0 66.50 4.32 2 4 0 59.55 3.99 -2 4 0 69.18 3.75 2 4 0 53.29 3.70 -4 -4 0 120.04 7.28 -4 -4 0 117.73 7.32 -4 -4 0 123.29 7.49 4 -4 0 128.20 7.33 4 -4 0 128.57 7.95 -4 4 0 123.19 7.31 -4 4 0 111.34 7.90 4 4 0 120.18 7.28 4 4 0 119.61 7.26 4 4 0 121.94 7.52 -6 -4 0 313.74 18.20 -6 -4 0 306.53 18.41 -6 -4 0 307.95 18.18 6 -4 0 329.92 19.01 6 4 0 315.37 18.22 -6 4 0 310.10 18.24 6 4 0 298.26 18.18 -6 4 0 286.61 18.94 6 4 0 293.45 18.45 -6 4 0 308.53 18.31 -8 -4 0 38.55 2.55 -8 -4 0 43.39 2.58 8 -4 0 37.49 3.35 8 -4 0 36.57 2.57 -8 -4 0 42.89 2.85 8 4 0 38.17 2.55 8 4 0 37.07 2.89 -8 4 0 36.76 2.57 -8 4 0 37.88 2.59 -8 4 0 36.08 3.40 10 -4 0 145.64 8.26 -10 -4 0 134.60 8.50 -10 -4 0 141.49 8.21 10 -4 0 132.68 9.12 -10 -4 0 139.77 8.20 -10 4 0 145.46 8.28 10 4 0 125.71 8.18 -10 4 0 122.44 9.14 10 4 0 114.33 8.53 -10 4 0 137.08 8.23 12 -4 0 138.52 9.08 12 -4 0 123.58 7.94 -12 -4 0 137.78 7.96 -12 -4 0 127.68 8.27 -12 -4 0 145.95 7.97 -12 4 0 109.46 9.50 -12 4 0 129.90 7.97 12 4 0 124.44 7.91 12 4 0 113.38 8.35 14 -4 0 16.49 1.63 14 -4 0 20.54 3.25 -14 -4 0 19.45 2.09 -14 -4 0 19.91 1.75 -14 -4 0 18.57 1.64 -14 4 0 17.56 1.69 14 4 0 16.93 1.59 14 4 0 16.23 2.19 -14 4 0 25.56 3.79 16 -4 0 56.52 4.97 -16 -4 0 53.58 3.75 -16 -4 0 56.29 3.68 -16 -4 0 50.18 4.09 16 4 0 47.35 4.29 -16 4 0 52.58 3.72 -16 4 0 50.33 5.01 -18 -4 0 125.71 8.42 18 -4 0 124.26 9.34 -18 -4 0 125.22 7.89 -18 -4 0 130.38 7.96 -18 4 0 125.64 7.95 -18 4 0 108.40 9.06 18 4 0 119.52 8.64 -20 -4 0 -0.58 0.95 -20 -4 0 -0.99 1.09 -20 -4 0 0.89 1.42 20 -4 0 2.48 2.02 -20 4 0 1.88 2.21 20 4 0 2.15 1.67 -20 4 0 -0.38 1.04 -22 -4 0 40.31 3.82 -22 -4 0 45.60 3.51 -22 -4 0 40.18 3.25 22 4 0 42.06 4.09 -22 4 0 36.90 3.28 -22 4 0 34.49 4.61 -24 -4 0 23.70 2.70 -24 -4 0 19.61 2.79 -24 -4 0 24.92 2.43 -24 4 0 17.60 2.41 -26 -4 0 -0.42 1.45 -26 -4 0 0.10 1.17 -26 -4 0 0.31 1.55 -26 4 0 8.67 2.87 -26 4 0 0.64 1.20 -26 4 0 -0.64 1.70 1 -5 0 870.57 46.31 -1 -5 0 723.10 45.69 -1 5 0 790.43 46.27 1 5 0 820.45 46.16 -1 5 0 719.62 45.72 1 5 0 743.95 45.98 3 -5 0 6.10 0.62 -3 -5 0 6.07 0.87 -3 -5 0 5.33 0.59 3 -5 0 6.03 1.38 -3 -5 0 6.14 0.59 -3 5 0 6.27 1.47 3 5 0 5.91 0.58 3 5 0 5.62 0.56 -3 5 0 5.34 0.59 3 5 0 6.34 0.94 5 -5 0 193.63 11.29 -5 -5 0 194.44 11.51 -5 -5 0 189.44 11.22 -5 -5 0 182.37 11.24 5 5 0 185.45 11.24 5 5 0 190.30 11.54 -5 5 0 176.81 12.02 -5 5 0 192.51 11.28 5 5 0 188.27 11.22 -7 -5 0 114.66 6.95 -7 -5 0 107.54 6.66 7 -5 0 121.22 7.66 -7 -5 0 105.70 6.67 -7 5 0 107.00 7.63 -7 5 0 115.65 6.75 -7 5 0 113.87 6.73 7 5 0 105.43 6.68 7 5 0 103.16 6.66 7 5 0 105.19 7.00 -9 -5 0 42.26 3.00 -9 -5 0 41.94 2.70 9 -5 0 40.66 3.63 -9 5 0 35.19 3.64 9 5 0 37.71 3.08 -9 5 0 42.68 2.74 9 5 0 39.11 2.69 -11 -5 0 310.77 18.04 -11 -5 0 296.11 18.02 11 -5 0 329.11 19.28 -11 -5 0 306.17 18.35 -11 5 0 304.08 18.07 11 5 0 291.61 18.03 -11 5 0 317.28 18.11 11 5 0 260.75 18.42 -13 -5 0 145.57 9.10 13 -5 0 155.19 10.40 -13 -5 0 158.64 9.15 -13 -5 0 161.54 9.52 13 5 0 139.14 9.66 13 5 0 129.00 9.21 -13 5 0 140.30 10.44 -13 5 0 153.28 9.19 15 -5 0 4.20 0.94 -15 -5 0 2.59 1.18 -15 -5 0 2.36 0.98 -15 -5 0 1.78 0.82 15 -5 0 3.60 1.84 15 5 0 4.21 1.53 -15 5 0 2.58 0.86 -15 5 0 1.86 0.88 15 5 0 2.33 0.79 -15 5 0 3.06 2.08 17 -5 0 179.95 11.51 -17 -5 0 167.61 9.89 -17 -5 0 170.41 9.94 -17 -5 0 159.59 10.28 -17 5 0 157.28 9.92 17 5 0 137.42 10.44 -17 5 0 134.15 11.20 -19 -5 0 38.26 3.03 -19 -5 0 39.92 3.17 19 -5 0 46.28 4.65 -19 5 0 37.36 4.48 -19 5 0 36.11 3.08 19 5 0 36.97 3.76 -21 -5 0 27.12 2.67 -21 -5 0 24.61 2.42 -21 -5 0 26.43 2.90 21 5 0 28.24 3.31 -21 5 0 25.22 4.69 -21 5 0 25.95 2.55 -23 -5 0 50.49 4.05 -23 -5 0 53.04 3.91 -23 -5 0 46.36 4.18 -23 5 0 49.80 3.94 -25 -5 0 8.93 2.08 -25 -5 0 8.33 1.79 -25 -5 0 15.15 2.34 -25 5 0 8.73 1.85 0 -6 0 53.26 3.44 0 -6 0 66.93 4.14 0 6 0 48.43 3.41 0 6 0 55.90 3.85 0 6 0 51.14 3.44 0 6 0 62.36 4.13 2 -6 0 423.00 25.48 -2 -6 0 403.90 25.45 2 -6 0 503.41 26.67 -2 -6 0 423.06 25.47 -2 6 0 448.61 25.57 2 6 0 450.33 25.96 2 6 0 413.31 25.46 2 6 0 395.74 25.52 -2 6 0 439.37 26.22 2 6 0 423.40 25.81 -4 -6 0 70.20 4.57 -4 -6 0 65.97 4.19 -4 -6 0 69.99 4.22 4 -6 0 64.92 4.23 4 -6 0 73.69 5.08 4 6 0 70.50 4.22 4 6 0 72.27 4.58 -4 6 0 61.76 4.21 4 6 0 69.12 4.19 -4 6 0 62.19 5.02 6 -6 0 503.71 28.41 -6 -6 0 462.58 27.69 -6 -6 0 454.60 27.36 -6 -6 0 466.90 27.39 6 -6 0 470.19 27.44 6 6 0 477.35 27.77 6 6 0 433.50 27.38 -6 6 0 486.46 27.44 -6 6 0 446.45 28.36 6 6 0 434.10 27.34 -8 -6 0 30.78 2.45 8 -6 0 32.95 3.16 -8 -6 0 29.77 2.11 -8 6 0 32.63 3.27 8 6 0 29.96 2.10 -8 6 0 34.04 2.20 8 6 0 27.26 2.11 8 6 0 28.19 2.47 -8 6 0 34.62 2.36 -10 -6 0 199.81 11.83 -10 -6 0 210.99 11.88 -10 -6 0 204.12 12.17 10 -6 0 208.44 13.10 10 6 0 188.45 12.30 -10 6 0 181.13 13.07 -10 6 0 196.16 11.92 10 6 0 185.17 11.84 -10 6 0 190.82 11.89 12 -6 0 208.39 13.26 -12 -6 0 197.02 12.26 -12 -6 0 199.95 11.94 -12 -6 0 203.70 11.93 12 6 0 191.51 12.72 -12 6 0 193.24 11.99 -12 6 0 202.00 12.01 -12 6 0 179.58 13.22 12 6 0 192.08 11.95 14 -6 0 9.68 2.43 -14 -6 0 8.85 1.62 -14 -6 0 7.43 1.22 -14 -6 0 6.07 1.22 -14 6 0 4.88 2.16 -14 6 0 7.81 1.18 14 6 0 7.27 1.15 14 6 0 7.61 1.78 -16 -6 0 49.05 3.98 -16 -6 0 55.02 3.70 -16 -6 0 56.14 3.68 16 -6 0 60.86 5.27 16 6 0 42.07 4.16 -16 6 0 47.16 5.01 -16 6 0 53.20 3.74 -18 -6 0 45.89 3.83 18 -6 0 51.81 4.90 -18 -6 0 47.94 3.45 -18 6 0 43.07 5.20 -18 6 0 47.93 3.54 18 6 0 42.08 4.11 -20 -6 0 3.77 1.16 -20 -6 0 3.42 1.37 -20 -6 0 2.85 1.41 -20 6 0 0.29 1.02 20 6 0 5.15 1.89 -20 6 0 6.98 3.00 -22 -6 0 26.44 3.06 -22 -6 0 28.61 2.74 -22 -6 0 35.70 3.02 -22 6 0 31.38 2.90 22 6 0 35.63 3.67 -24 -6 0 20.33 2.64 -24 -6 0 16.75 3.00 -24 -6 0 17.18 2.59 -24 6 0 14.55 3.80 -26 -6 0 -0.31 1.45 -26 6 0 0.50 2.78 1 -7 0 37.35 2.33 1 -7 0 44.06 3.18 -1 -7 0 32.90 2.29 -1 7 0 35.47 2.29 -1 7 0 34.98 2.35 1 7 0 31.32 2.27 -1 7 0 34.39 3.08 1 7 0 32.57 2.29 1 7 0 37.12 2.98 -3 -7 0 6.82 0.75 3 -7 0 7.64 1.68 3 -7 0 7.16 0.76 -3 -7 0 6.13 0.70 3 7 0 6.61 1.23 3 7 0 6.66 0.70 -3 7 0 5.40 1.64 3 7 0 6.11 1.27 3 7 0 7.24 0.71 -3 7 0 5.97 0.69 -5 -7 0 76.39 4.68 5 -7 0 83.18 5.71 5 -7 0 74.06 4.72 -5 -7 0 76.59 4.66 -5 -7 0 76.87 5.08 -5 7 0 71.76 4.69 5 7 0 72.72 4.63 -5 7 0 68.61 5.62 5 7 0 79.11 5.12 5 7 0 74.18 4.67 7 -7 0 5.36 1.71 -7 -7 0 5.10 1.12 -7 -7 0 4.89 0.76 -7 7 0 6.31 1.92 -7 7 0 4.77 0.77 7 7 0 3.66 1.09 7 7 0 3.12 0.65 7 7 0 3.91 0.68 -9 -7 0 14.83 1.26 -9 -7 0 14.78 1.62 9 -7 0 16.40 2.83 -9 -7 0 14.55 1.24 -9 7 0 10.63 1.21 9 7 0 13.88 1.20 -9 7 0 14.48 2.86 -9 7 0 11.19 1.28 9 7 0 14.08 1.24 -11 -7 0 1.97 0.68 11 -7 0 0.57 1.56 -11 -7 0 1.23 0.93 -11 -7 0 1.59 0.67 11 7 0 1.93 0.66 11 7 0 3.18 1.25 -11 7 0 0.41 1.49 -11 7 0 1.47 0.75 -11 7 0 0.88 0.62 -13 -7 0 1.59 0.83 -13 -7 0 0.53 0.99 13 -7 0 0.00 1.51 -13 -7 0 2.45 0.86 -13 7 0 1.69 1.84 13 7 0 0.76 0.64 -13 7 0 0.92 0.70 -13 7 0 0.56 0.72 -15 -7 0 5.25 1.18 -15 -7 0 6.05 1.56 -15 -7 0 7.55 1.22 15 -7 0 9.38 2.64 -15 7 0 8.53 1.36 -15 7 0 7.39 2.77 15 7 0 9.05 1.96 -17 -7 0 24.79 2.13 17 -7 0 25.92 3.70 -17 -7 0 20.83 2.41 -17 7 0 25.88 4.47 17 7 0 17.92 2.76 -19 -7 0 3.73 1.13 -19 -7 0 3.70 1.21 -19 7 0 0.59 2.33 -19 7 0 1.86 1.16 19 7 0 6.26 1.82 -21 -7 0 6.96 1.63 -21 -7 0 5.93 1.42 -21 -7 0 7.56 1.92 21 7 0 8.79 2.38 -21 7 0 6.69 3.50 -21 7 0 4.73 1.40 -23 -7 0 0.72 1.51 -23 -7 0 3.44 1.47 -23 -7 0 2.73 1.47 -23 7 0 5.91 1.57 -23 7 0 5.55 3.10 -25 -7 0 -2.03 1.27 -25 -7 0 -0.40 1.17 -25 -7 0 -1.62 1.28 -25 7 0 11.93 4.01 -25 7 0 1.18 1.52 0 -8 0 294.05 17.20 0 8 0 298.57 18.02 0 8 0 284.50 17.17 0 8 0 293.55 17.75 0 8 0 274.88 17.20 2 -8 0 3.81 0.69 2 -8 0 5.38 1.51 -2 -8 0 6.88 0.81 -2 -8 0 5.67 0.75 2 8 0 4.04 1.29 2 8 0 3.70 0.67 -2 8 0 7.62 0.93 2 8 0 4.00 0.65 -2 8 0 7.23 1.87 -2 8 0 5.49 0.72 2 8 0 5.02 1.20 -4 -8 0 8.56 0.89 4 -8 0 11.98 2.21 4 -8 0 9.99 0.97 -4 -8 0 9.06 0.91 4 8 0 9.74 1.32 4 8 0 10.98 1.76 4 8 0 8.85 0.90 4 8 0 8.66 0.89 -4 8 0 11.35 2.25 -4 8 0 9.44 0.92 6 -8 0 51.72 4.13 -6 -8 0 45.47 3.42 -6 -8 0 45.55 2.95 6 -8 0 41.39 3.01 -6 -8 0 44.02 2.96 -6 8 0 43.81 2.98 -6 8 0 40.31 4.05 6 8 0 45.80 3.42 6 8 0 46.93 2.98 6 8 0 45.22 2.92 -8 -8 0 42.31 2.61 8 -8 0 36.16 2.61 -8 -8 0 40.08 2.99 -8 -8 0 37.20 2.51 8 -8 0 39.19 3.75 -8 8 0 32.81 2.54 -8 8 0 34.13 2.60 -8 8 0 32.60 3.75 8 8 0 36.62 3.00 8 8 0 35.76 2.49 8 8 0 36.57 2.56 -10 -8 0 9.29 1.12 10 -8 0 9.52 2.40 -10 -8 0 7.24 1.46 -10 -8 0 8.21 1.10 -10 8 0 6.82 1.05 -10 8 0 6.27 1.09 10 8 0 9.13 1.13 10 8 0 9.51 1.12 -10 8 0 4.32 2.05 10 8 0 10.50 1.76 -12 -8 0 34.57 2.86 -12 -8 0 36.97 2.48 -12 -8 0 33.90 2.47 -12 8 0 28.38 2.41 -12 8 0 31.36 2.52 12 8 0 34.96 2.48 12 8 0 32.77 2.97 -12 8 0 26.75 3.80 14 -8 0 1.85 1.90 -14 -8 0 1.94 1.15 -14 -8 0 0.75 0.76 -14 -8 0 0.89 0.90 -14 8 0 2.44 0.99 14 8 0 1.84 1.24 -14 8 0 1.35 2.24 -16 -8 0 -0.83 0.75 -16 -8 0 0.35 1.15 -16 -8 0 0.71 0.87 -16 8 0 0.00 2.02 -16 8 0 0.98 0.93 16 8 0 0.31 1.38 -18 -8 0 8.27 1.44 18 8 0 8.70 2.22 -18 8 0 6.89 1.45 -18 8 0 6.20 2.96 -20 -8 0 10.26 1.78 -20 -8 0 13.54 2.25 -20 -8 0 11.52 1.73 -20 8 0 13.65 4.29 -20 8 0 9.68 1.78 20 8 0 16.58 2.73 -22 -8 0 -0.24 1.06 -22 -8 0 0.56 1.34 -22 -8 0 1.57 1.34 -22 8 0 1.64 1.24 -22 8 0 1.60 2.78 -24 -8 0 6.46 1.83 -24 -8 0 4.43 1.45 -24 -8 0 7.58 1.83 -24 8 0 5.93 3.00 -24 8 0 2.02 1.36 1 -9 0 324.92 19.36 -1 -9 0 328.63 19.35 1 9 0 325.12 19.32 -1 9 0 332.98 20.38 -1 9 0 315.51 19.37 1 9 0 337.10 20.21 -1 9 0 322.32 20.00 1 9 0 326.80 19.93 -1 9 0 320.12 19.32 1 9 0 317.93 19.44 3 -9 0 110.71 7.39 -3 -9 0 103.69 6.42 -3 -9 0 103.28 6.29 3 -9 0 103.26 6.48 -3 9 0 101.37 6.30 3 9 0 97.25 6.82 -3 9 0 106.12 6.39 3 9 0 99.72 6.29 3 9 0 98.67 7.00 -3 9 0 111.40 8.04 3 9 0 94.13 6.27 5 -9 0 160.60 9.84 -5 -9 0 140.73 8.53 -5 -9 0 135.61 8.50 5 -9 0 146.35 8.60 5 9 0 141.59 8.55 5 9 0 146.22 9.16 5 9 0 139.22 9.05 -5 9 0 136.82 8.54 5 9 0 128.63 8.83 -5 9 0 126.56 9.67 -7 -9 0 164.84 10.52 -7 -9 0 165.48 10.02 7 -9 0 156.49 10.07 7 -9 0 191.20 11.48 -7 -9 0 161.32 9.99 -7 9 0 151.98 11.33 7 9 0 170.54 10.57 -7 9 0 160.86 10.05 7 9 0 172.48 10.60 7 9 0 165.59 10.04 7 9 0 159.43 9.96 9 -9 0 12.87 2.78 -9 -9 0 12.86 1.91 -9 -9 0 9.42 1.12 -9 -9 0 9.09 1.08 -9 9 0 10.57 1.35 -9 9 0 7.13 2.46 9 9 0 9.39 1.08 -9 9 0 9.87 1.15 9 9 0 12.19 1.69 9 9 0 10.99 1.10 -11 -9 0 101.24 6.01 -11 -9 0 98.51 6.42 11 -9 0 104.08 7.58 -11 -9 0 95.53 5.94 -11 9 0 87.59 5.98 11 9 0 92.97 5.93 -11 9 0 91.14 6.05 11 9 0 87.62 6.49 -11 9 0 81.71 7.43 11 9 0 98.51 6.00 -13 -9 0 55.45 4.27 -13 -9 0 51.96 3.84 -13 -9 0 57.71 3.89 13 -9 0 68.66 5.68 -13 9 0 56.58 3.98 13 9 0 57.07 4.54 -15 -9 0 7.02 1.26 -15 -9 0 8.64 1.77 -15 -9 0 11.10 1.48 -15 9 0 5.58 2.80 -15 9 0 8.34 1.43 15 9 0 7.06 1.93 -17 -9 0 61.91 5.83 -17 -9 0 69.98 4.45 -17 -9 0 64.59 4.43 -17 9 0 49.55 6.18 -17 9 0 63.97 4.54 17 9 0 63.94 5.23 -19 -9 0 35.37 2.80 -19 -9 0 30.12 2.66 -19 -9 0 27.15 2.93 -19 9 0 30.31 5.30 19 9 0 31.04 3.31 -19 9 0 26.24 2.66 -21 -9 0 1.86 1.39 -21 -9 0 2.87 1.19 -21 -9 0 1.08 1.26 -21 9 0 0.87 1.16 -21 9 0 3.53 3.18 -23 -9 0 17.60 2.48 -23 -9 0 21.47 2.60 -23 -9 0 20.99 2.36 -23 9 0 22.12 2.47 -23 9 0 21.28 4.73 -25 -9 0 7.83 1.83 -25 9 0 6.76 3.30 0 -10 0 298.01 17.75 0 10 0 287.40 17.76 0 10 0 310.66 18.49 0 10 0 298.62 18.77 0 10 0 292.58 17.72 -2 -10 0 86.80 5.66 2 -10 0 96.70 5.72 2 -10 0 112.76 7.00 -2 10 0 87.48 5.73 2 10 0 87.05 5.66 2 10 0 87.05 5.66 -2 10 0 88.86 6.43 2 10 0 88.11 6.28 -2 10 0 90.68 6.83 -2 10 0 90.68 5.67 -4 -10 0 95.99 6.10 4 -10 0 97.32 6.16 -4 -10 0 97.21 6.09 4 -10 0 117.92 7.52 4 10 0 93.83 6.06 -4 10 0 91.35 7.37 4 10 0 96.32 6.83 -4 10 0 95.69 6.10 4 10 0 104.29 6.75 4 10 0 96.43 6.09 6 -10 0 216.45 12.69 -6 -10 0 204.12 12.57 6 -10 0 240.85 14.12 -6 -10 0 209.26 12.62 6 10 0 200.57 12.60 6 10 0 198.33 12.54 -6 10 0 203.01 12.62 6 10 0 206.88 13.21 -6 10 0 207.16 14.10 6 10 0 209.87 13.26 -8 -10 0 56.48 4.40 8 -10 0 58.08 3.95 -8 -10 0 59.85 3.83 -8 -10 0 55.43 3.84 8 10 0 55.82 3.78 8 10 0 65.16 4.53 8 10 0 63.49 4.53 -8 10 0 53.20 5.41 -10 -10 0 61.73 4.41 -10 -10 0 57.68 3.79 10 -10 0 64.85 5.45 -10 -10 0 60.49 4.03 10 10 0 53.55 3.81 10 10 0 58.24 4.46 -10 10 0 56.81 3.93 -10 10 0 56.63 3.86 -10 10 0 46.72 5.27 10 10 0 55.40 3.77 12 -10 0 213.88 13.55 -12 -10 0 194.18 12.39 -12 -10 0 193.18 11.70 -12 -10 0 194.63 11.68 -12 10 0 169.38 13.39 -12 10 0 198.76 11.83 12 10 0 173.29 12.28 -14 -10 0 4.03 1.09 -14 -10 0 3.67 1.02 -14 10 0 3.81 1.11 -14 10 0 5.53 2.77 14 10 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6.19 5 11 0 91.24 6.37 5 11 0 87.76 5.51 -5 11 0 83.20 5.49 -5 11 0 78.60 6.82 7 -11 0 57.24 5.03 -7 -11 0 52.96 3.53 7 -11 0 53.14 3.65 -7 -11 0 53.91 3.58 -7 11 0 53.74 3.57 7 11 0 52.95 4.26 7 11 0 54.22 4.20 7 11 0 52.53 3.55 7 11 0 50.60 3.48 -7 11 0 49.35 5.01 -9 -11 0 17.53 2.26 -9 -11 0 12.42 1.34 9 -11 0 15.23 3.14 -9 11 0 10.40 1.38 9 11 0 16.44 2.43 9 11 0 11.69 1.30 9 11 0 13.59 2.01 9 11 0 10.88 1.26 -11 -11 0 114.16 7.73 -11 -11 0 118.71 7.18 11 11 0 114.19 7.10 11 11 0 112.31 7.85 -11 11 0 106.88 7.24 -11 11 0 99.50 8.83 11 11 0 122.78 7.81 -13 -11 0 37.29 2.83 -13 -11 0 44.37 3.52 -13 -11 0 37.49 2.88 -13 11 0 29.68 4.52 13 11 0 33.74 3.47 -13 11 0 43.48 3.11 -15 -11 0 5.17 1.23 -15 -11 0 5.31 1.18 -15 -11 0 6.02 1.71 15 11 0 5.83 1.94 -15 11 0 4.30 1.24 -17 -11 0 33.46 2.90 -17 -11 0 33.46 3.29 -17 -11 0 36.01 2.95 -17 11 0 38.21 3.10 17 11 0 45.14 4.01 -17 11 0 28.23 5.61 -19 -11 0 11.02 1.84 -19 -11 0 10.24 1.72 -19 -11 0 10.77 2.12 -19 11 0 12.88 2.01 19 11 0 13.53 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1.43 0.00 -8 0 9 3.44 0.00 -6 0 9 3.37 0.00 -4 0 9 -0.87 0.00 -2 0 9 -4.24 0.00 0 0 9 -5.38 0.00 2 0 9 -4.78 0.00 4 0 9 -3.42 0.00 6 0 9 -4.22 0.00 8 0 9 -2.37 0.00 10 0 9 -0.32 0.00 -21 1 9 -1.89 0.00 -19 1 9 -2.59 0.00 -17 1 9 -1.86 0.00 -15 1 9 0.98 0.00 -13 1 9 0.47 0.00 -11 1 9 -0.90 0.00 -9 1 9 -2.28 0.00 -7 1 9 -3.75 0.00 -5 1 9 -1.05 0.00 -3 1 9 3.12 0.00 -1 1 9 4.62 0.00 1 1 9 4.86 0.00 3 1 9 3.80 0.00 5 1 9 3.96 0.00 7 1 9 3.93 0.00 9 1 9 0.77 0.00 -22 2 9 1.54 0.00 -20 2 9 1.94 0.00 -18 2 9 2.69 0.00 -16 2 9 0.64 0.00 -14 2 9 -0.81 0.00 -12 2 9 0.39 0.00 -10 2 9 1.30 0.00 -8 2 9 2.94 0.00 -6 2 9 2.03 0.00 -4 2 9 -2.28 0.00 -2 2 9 -3.99 0.00 0 2 9 -3.53 0.00 2 2 9 -3.52 0.00 4 2 9 -3.75 0.00 6 2 9 -4.88 0.00 8 2 9 -2.40 0.00 10 2 9 0.10 0.00 -21 3 9 -1.39 0.00 -19 3 9 -2.13 0.00 -17 3 9 -2.11 0.00 -15 3 9 -0.04 0.00 -13 3 9 -0.05 0.00 -11 3 9 -0.78 0.00 -9 3 9 -1.76 0.00 -7 3 9 -2.15 0.00 -5 3 9 1.47 0.00 -3 3 9 4.23 0.00 -1 3 9 2.65 0.00 1 3 9 1.98 0.00 3 3 9 3.01 0.00 5 3 9 4.83 0.00 7 3 9 4.37 0.00 9 3 9 0.36 0.00 -20 4 9 1.16 0.00 -18 4 9 2.04 0.00 -16 4 9 1.34 0.00 -14 4 9 0.27 0.00 -12 4 9 0.66 0.00 -10 4 9 1.00 0.00 -8 4 9 1.58 0.00 -6 4 9 -0.57 0.00 -4 4 9 -4.27 0.00 -2 4 9 -3.29 0.00 0 4 9 -0.83 0.00 2 4 9 -1.59 0.00 4 4 9 -3.64 0.00 6 4 9 -5.14 0.00 8 4 9 -2.06 0.00 -21 5 9 -0.75 0.00 -19 5 9 -0.87 0.00 -17 5 9 -1.62 0.00 -15 5 9 -0.90 0.00 -13 5 9 -0.68 0.00 -11 5 9 -0.92 0.00 -9 5 9 -1.01 0.00 -7 5 9 0.05 0.00 -5 5 9 3.36 0.00 -3 5 9 4.14 0.00 -1 5 9 1.26 0.00 1 5 9 0.66 0.00 3 5 9 2.11 0.00 5 5 9 4.01 0.00 7 5 9 3.40 0.00 9 5 9 -0.46 0.00 -20 6 9 0.14 0.00 -18 6 9 0.63 0.00 -16 6 9 1.14 0.00 -14 6 9 0.64 0.00 -12 6 9 0.91 0.00 -10 6 9 1.04 0.00 -8 6 9 0.17 0.00 -6 6 9 -2.13 0.00 -4 6 9 -3.84 0.00 -2 6 9 -2.28 0.00 0 6 9 -0.96 0.00 2 6 9 -1.55 0.00 4 6 9 -2.22 0.00 6 6 9 -3.02 0.00 8 6 9 -0.40 0.00 -19 7 9 0.34 0.00 -17 7 9 -0.55 0.00 -15 7 9 -0.51 0.00 -13 7 9 -0.37 0.00 -11 7 9 -1.13 0.00 -9 7 9 -0.67 0.00 -7 7 9 1.14 0.00 -5 7 9 2.65 0.00 -3 7 9 2.42 0.00 -1 7 9 1.67 0.00 1 7 9 2.11 0.00 3 7 9 1.60 0.00 5 7 9 1.56 0.00 7 7 9 0.62 0.00 9 7 9 -2.04 0.00 -18 8 9 -0.26 0.00 -16 8 9 0.28 0.00 -14 8 9 -0.35 0.00 -12 8 9 0.39 0.00 -10 8 9 1.14 0.00 -8 8 9 -0.19 0.00 -6 8 9 -1.44 0.00 -4 8 9 -1.56 0.00 -2 8 9 -1.71 0.00 0 8 9 -2.65 0.00 2 8 9 -2.30 0.00 4 8 9 -0.82 0.00 6 8 9 -0.28 0.00 8 8 9 2.29 0.00 -17 9 9 -0.02 0.00 -15 9 9 0.55 0.00 -13 9 9 0.86 0.00 -11 9 9 -0.66 0.00 -9 9 9 -0.58 0.00 -7 9 9 0.50 0.00 -5 9 9 0.40 0.00 -3 9 9 0.88 0.00 -1 9 9 2.41 0.00 1 9 9 2.90 0.00 3 9 9 1.22 0.00 5 9 9 0.26 0.00 7 9 9 -1.88 0.00 -16 10 9 -0.21 0.00 -14 10 9 -1.39 0.00 -12 10 9 -0.62 0.00 -10 10 9 0.52 0.00 -8 10 9 -0.03 0.00 -6 10 9 0.36 0.00 -4 10 9 0.39 0.00 -2 10 9 -1.47 0.00 0 10 9 -2.64 0.00 2 10 9 -1.64 0.00 4 10 9 -0.62 0.00 6 10 9 0.54 0.00 -15 11 9 0.80 0.00 -13 11 9 1.41 0.00 -11 11 9 0.31 0.00 -9 11 9 0.21 0.00 -7 11 9 -0.25 0.00 -5 11 9 -1.39 0.00 -3 11 9 0.05 0.00 -1 11 9 1.85 0.00 1 11 9 1.42 0.00 3 11 9 0.57 0.00 5 11 9 0.70 0.00 -14 12 9 -0.95 0.00 -12 12 9 -0.93 0.00 -10 12 9 -0.74 0.00 -8 12 9 -0.64 0.00 -6 12 9 1.23 0.00 -4 12 9 1.41 0.00 -2 12 9 -0.68 0.00 0 12 9 -0.99 0.00 2 12 9 -0.05 0.00 -13 13 9 0.60 0.00 -11 13 9 0.93 0.00 -9 13 9 1.46 0.00 -7 13 9 0.13 0.00 -5 13 9 -1.84 0.00 -3 13 9 -0.79 0.00 -1 13 9 0.48 0.00 1 13 9 -0.18 0.00 -10 14 9 -1.50 0.00 -8 14 9 -1.44 0.00 -6 14 9 0.79 0.00 -4 14 9 1.70 0.00 -2 14 9 0.44 0.00 -18 0 10 0.32 0.00 -16 0 10 -1.02 0.00 -14 0 10 1.35 0.00 -12 0 10 3.31 0.00 -10 0 10 2.11 0.00 -8 0 10 2.81 0.00 -6 0 10 1.40 0.00 -4 0 10 -3.66 0.00 -2 0 10 -5.38 0.00 0 0 10 -3.29 0.00 2 0 10 -3.14 0.00 4 0 10 -4.60 0.00 6 0 10 -4.08 0.00 -19 1 10 -0.92 0.00 -17 1 10 0.40 0.00 -15 1 10 0.23 0.00 -13 1 10 -2.88 0.00 -11 1 10 -2.66 0.00 -9 1 10 -2.16 0.00 -7 1 10 -2.47 0.00 -5 1 10 1.33 0.00 -3 1 10 5.12 0.00 -1 1 10 3.99 0.00 1 1 10 2.65 0.00 3 1 10 4.01 0.00 5 1 10 4.89 0.00 -18 2 10 0.65 0.00 -16 2 10 -0.43 0.00 -14 2 10 1.50 0.00 -12 2 10 3.06 0.00 -10 2 10 1.93 0.00 -8 2 10 2.18 0.00 -6 2 10 0.21 0.00 -4 2 10 -4.00 0.00 -2 2 10 -4.15 0.00 0 2 10 -2.03 0.00 2 2 10 -3.17 0.00 4 2 10 -5.15 0.00 -19 3 10 -0.96 0.00 -17 3 10 -0.45 0.00 -15 3 10 -0.58 0.00 -13 3 10 -2.63 0.00 -11 3 10 -2.26 0.00 -9 3 10 -1.62 0.00 -7 3 10 -0.76 0.00 -5 3 10 2.86 0.00 -3 3 10 4.17 0.00 -1 3 10 1.56 0.00 1 3 10 1.76 0.00 3 3 10 4.69 0.00 5 3 10 5.38 0.00 -18 4 10 0.85 0.00 -16 4 10 0.71 0.00 -14 4 10 1.83 0.00 -12 4 10 2.53 0.00 -10 4 10 1.51 0.00 -8 4 10 0.74 0.00 -6 4 10 -1.88 0.00 -4 4 10 -4.02 0.00 -2 4 10 -1.82 0.00 0 4 10 -0.48 0.00 2 4 10 -3.47 0.00 4 4 10 -5.42 0.00 -17 5 10 -0.87 0.00 -15 5 10 -1.36 0.00 -13 5 10 -2.33 0.00 -11 5 10 -1.87 0.00 -9 5 10 -0.74 0.00 -7 5 10 1.13 0.00 -5 5 10 3.37 0.00 -3 5 10 2.39 0.00 -1 5 10 0.22 0.00 1 5 10 2.19 0.00 3 5 10 4.68 0.00 5 5 10 4.27 0.00 -16 6 10 1.07 0.00 -14 6 10 1.75 0.00 -12 6 10 2.07 0.00 -10 6 10 1.12 0.00 -8 6 10 -0.55 0.00 -6 6 10 -2.41 0.00 -4 6 10 -2.38 0.00 -2 6 10 -0.67 0.00 0 6 10 -1.60 0.00 2 6 10 -4.06 0.00 4 6 10 -3.63 0.00 -15 7 10 -1.07 0.00 -13 7 10 -1.60 0.00 -11 7 10 -1.52 0.00 -9 7 10 -0.15 0.00 -7 7 10 1.48 0.00 -5 7 10 1.72 0.00 -3 7 10 0.83 0.00 -1 7 10 1.49 0.00 1 7 10 3.95 0.00 3 7 10 3.43 0.00 -14 8 10 0.69 0.00 -12 8 10 1.21 0.00 -10 8 10 0.78 0.00 -8 8 10 -0.59 0.00 -6 8 10 -0.87 0.00 -4 8 10 -0.35 0.00 -2 8 10 -1.18 0.00 0 8 10 -3.73 0.00 2 8 10 -4.09 0.00 -13 9 10 -0.25 0.00 -11 9 10 -0.69 0.00 -9 9 10 -0.08 0.00 -7 9 10 0.14 0.00 -5 9 10 -0.45 0.00 -3 9 10 0.45 0.00 -1 9 10 2.92 0.00 1 9 10 4.48 0.00 -12 10 10 -0.10 0.00 -10 10 10 0.05 0.00 -8 10 10 0.16 0.00 -6 10 10 1.10 0.00 -4 10 10 0.55 0.00 -2 10 10 -1.78 0.00 0 10 10 -3.75 0.00 -9 11 10 0.24 0.00 -7 11 10 -1.09 0.00 -5 11 10 -1.53 0.00 -3 11 10 0.55 0.00 -14 0 11 2.38 0.00 -12 0 11 2.49 0.00 -10 0 11 -0.31 0.00 -8 0 11 -0.84 0.00 -6 0 11 -1.88 0.00 -4 0 11 -4.44 0.00 -2 0 11 -3.46 0.00 0 0 11 -0.21 0.00 -13 1 11 -3.09 0.00 -11 1 11 -0.88 0.00 -9 1 11 0.92 0.00 -7 1 11 1.16 0.00 -5 1 11 3.19 0.00 -3 1 11 4.35 0.00 -1 1 11 1.35 0.00 -14 2 11 2.22 0.00 -12 2 11 2.10 0.00 -10 2 11 -0.59 0.00 -8 2 11 -1.25 0.00 -6 2 11 -2.16 0.00 -4 2 11 -3.80 0.00 -2 2 11 -2.27 0.00 0 2 11 0.13 0.00 -13 3 11 -2.44 0.00 -11 3 11 -0.34 0.00 -9 3 11 1.41 0.00 -7 3 11 1.88 0.00 -5 3 11 2.90 0.00 -3 3 11 2.45 0.00 -1 3 11 -0.09 0.00 -12 4 11 1.32 0.00 -10 4 11 -1.07 0.00 -8 4 11 -1.97 0.00 -6 4 11 -2.33 0.00 -4 4 11 -2.11 0.00 -2 4 11 -0.17 0.00 -11 5 11 0.17 0.00 -9 5 11 1.90 0.00 -7 5 11 2.15 0.00 -5 5 11 1.60 0.00 -3 5 11 0.35 0.00 -10 6 11 -1.27 0.00 -8 6 11 -2.06 0.00 -6 6 11 -1.25 0.00 -4 6 11 -0.15 0.00 2 0 0 38.99 0.00 1 1 0 -63.31 0.00 3 1 0 -12.02 0.00 0 2 0 64.17 0.00 3 3 0 -11.87 0.00 2 4 0 20.61 0.00 -4 0 1 11.53 0.00 -2 0 1 42.17 0.00 2 0 1 10.01 0.00 4 0 1 -14.30 0.00 -1 3 1 -32.48 0.00 0 0 2 10.18 0.00 -4 2 2 13.10 0.00 -26 2 3 -1.97 0.00 -3 3 3 -1.60 0.00 -19 13 4 -0.77 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 140621) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 0.000 136 30 ' ' 2 0.000 0.500 0.000 136 30 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 0 0 1.992 1 1 0 1.533 3 1 0 3.209 0 2 0 2.330 3 3 0 4.603 2 4 0 5.074 -4 0 1 4.112 -2 0 1 2.734 2 0 1 3.532 4 0 1 5.190 -1 3 1 4.241 0 0 2 4.902 -4 2 2 5.952 -3 3 3 8.017 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL HgClO4_dianion in C2/m CELL 21.1453 17.4789 8.6030 90.00 104.82 90.00 SPGR C2/m # Solvent Accessible Volume = 276 # Electrons Found in S.A.V. = 59 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.077 0.502 0.156 ! 3.44 eA-3 C102 0.947 0.505 0.937 ! 3.13 eA-3 C103 0.982 0.494 0.063 ! 2.66 eA-3 Q104 0.300 0.497 0.406 ! 2.15 eA-3 Q105 1.000 0.078 0.501 ! 2.05 eA-3 Q106 0.568 0.090 0.070 ! 1.93 eA-3 C107 0.028 0.498 0.844 ! 1.71 eA-3 Q108 0.326 0.499 0.500 ! 1.63 eA-3 Q109 0.020 0.247 0.073 ! 1.59 eA-3 Q110 0.984 0.033 0.219 ! 1.45 eA-3 Q111 0.344 0.494 0.375 ! 1.44 eA-3 C112 0.528 0.011 0.149 ! 1.41 eA-3 Q113 0.880 0.359 0.500 ! 1.40 eA-3 Q114 0.372 0.507 0.312 ! 1.34 eA-3 Q115 0.834 0.327 0.440 ! 1.31 eA-3 Q116 0.640 0.191 0.495 ! 1.29 eA-3 Q117 0.436 0.473 0.028 ! 1.28 eA-3 Q118 0.399 0.501 0.406 ! 1.26 eA-3 Q119 0.642 0.124 0.572 ! 1.23 eA-3 Q120 0.979 0.466 0.197 ! 1.19 eA-3 Q121 0.501 0.499 0.656 ! 1.18 eA-3 Q122 0.144 0.504 0.813 ! 1.17 eA-3 Q123 0.986 0.300 0.008 ! 1.16 eA-3 Q124 0.871 0.315 0.408 ! 1.15 eA-3 Q125 0.736 0.307 0.433 ! 1.14 eA-3 Q126 0.981 0.059 0.682 ! 1.13 eA-3 Q127 0.873 0.352 0.380 ! 1.12 eA-3 Q128 0.873 0.050 0.382 ! 1.12 eA-3 Q129 0.903 0.504 0.469 ! 1.09 eA-3 Q130 0.702 0.171 0.214 ! 1.08 eA-3 Q131 0.556 0.305 0.092 ! 1.06 eA-3 Q132 0.769 0.045 0.376 ! 1.05 eA-3 Q133 0.672 0.449 0.576 ! 1.05 eA-3 Q134 0.249 0.501 0.219 ! 1.05 eA-3 Q135 0.611 0.204 0.164 ! 1.04 eA-3 Q136 0.356 0.498 0.469 ! 1.04 eA-3 Q137 0.934 0.500 0.562 ! 1.01 eA-3 Q138 0.551 0.211 0.088 ! 0.99 eA-3 Q139 0.225 0.104 0.309 ! 0.98 eA-3 Q140 0.188 0.499 0.375 ! 0.98 eA-3 C141 0.377 0.029-0.010 ! 0.97 eA-3 Q142 0.186 0.063 0.397 ! 0.97 eA-3 Q143 0.843 0.329 0.783 ! 0.97 eA-3 Q144 0.854 0.279 0.964 ! 0.97 eA-3 Q145 0.970 0.325 0.096 ! 0.97 eA-3 Q146 0.120 0.502 0.438 ! 0.96 eA-3 Q147 0.643 0.390 0.122 ! 0.96 eA-3 Q148 0.511 0.410 0.777 ! 0.96 eA-3 Q149 0.918 0.452 0.502 ! 0.94 eA-3 Q150 0.593 0.438-0.003 ! 0.94 eA-3 Q151 0.625 0.124 0.284 ! 0.94 eA-3 Q152 0.735 0.324 0.284 ! 0.94 eA-3 Q153 0.191 0.129 0.054 ! 0.93 eA-3 Q154 0.852 0.502 0.406 ! 0.92 eA-3 Q155 0.346 0.268 0.747 ! 0.92 eA-3 Q156 0.594 0.098 0.507 ! 0.92 eA-3 Q157 0.452 0.498 0.875 ! 0.91 eA-3 Q158 0.021 0.486 0.250 ! 0.91 eA-3 Q159 0.579 0.170 0.024 ! 0.91 eA-3 Q160 0.211 0.135 0.179 ! 0.90 eA-3 Q161 0.809 0.363 0.287 ! 0.90 eA-3 Q162 0.798 0.358 0.199 ! 0.89 eA-3 Q163 0.015 0.282 0.156 ! 0.89 eA-3 Q164 0.753 0.269 0.440 ! 0.87 eA-3 Q165 0.674 0.456 0.868 ! 0.86 eA-3 Q166 0.701 0.412 0.931 ! 0.85 eA-3 Q167 0.610 0.092 0.242 ! 0.85 eA-3 Q168 0.861 0.014 0.601 ! 0.84 eA-3 Q169 0.984 0.096 0.306 ! 0.83 eA-3 Q170 0.019 0.500 0.344 ! 0.82 eA-3 Q171 0.195 0.495 0.031 ! 0.82 eA-3 Q172 0.969 0.033 0.776 ! 0.81 eA-3 Q173 0.551 0.235 0.275 ! 0.81 eA-3 Q174 0.736 0.121 0.751 ! 0.79 eA-3 Q175 0.642 0.487 0.303 ! 0.79 eA-3 Q176 0.561 0.426 0.064 ! 0.79 eA-3 Q177 0.555 0.498 0.750 ! 0.79 eA-3 Q178 0.925 0.282 0.409 ! 0.78 eA-3 Q179 0.653 0.248 0.062 ! 0.77 eA-3 Q180 0.528 0.243 0.859 ! 0.77 eA-3 Q181 0.292 0.496 0.281 ! 0.77 eA-3 Q182 0.248 0.059 0.503 ! 0.77 eA-3 Q183 0.515 0.108 0.127 ! 0.76 eA-3 Q184 0.974 0.157 0.460 ! 0.76 eA-3 Q185 0.533 0.424 0.252 ! 0.76 eA-3 Q186 0.616 0.142 0.179 ! 0.75 eA-3 Q187 0.566 0.212 0.003 ! 0.75 eA-3 Q188 0.562 0.192 0.311 ! 0.75 eA-3 Q189 0.959 0.218 0.051 ! 0.74 eA-3 Q190 0.532 0.390 0.158 ! 0.74 eA-3 Q191 0.635 0.035 0.493 ! 0.74 eA-3 Q192 0.715 0.262 0.252 ! 0.73 eA-3 Q193 0.892 0.469 0.185 ! 0.73 eA-3 Q194 0.534 0.441 0.120 ! 0.72 eA-3 Q195 0.709 0.175 0.372 ! 0.72 eA-3 Q196 0.598 0.097 0.144 ! 0.71 eA-3 Q197 0.669 0.203 0.060 ! 0.71 eA-3 Q198 0.892 0.109 0.684 ! 0.71 eA-3 Q199 0.108 0.263 0.243 ! 0.70 eA-3 ) ; _shelx_fab_checksum 37483 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 Hg1 Hg 0.41372(2) 0.39954(3) 0.81051(5) 0.03826(17) Uani 1 1 d . U . . . N2A N 0.3184(8) 0.3845(11) 0.869(3) 0.022(4) Uani 0.49(2) 1 d G U P A 1 C3A C 0.3058(8) 0.3845(12) 1.020(2) 0.031(4) Uani 0.49(2) 1 d G U P A 1 H3A H 0.340335 0.393212 1.113375 0.038 Uiso 0.49(2) 1 calc R U P A 1 C4A C 0.2426(10) 0.3717(12) 1.034(2) 0.031(4) Uani 0.49(2) 1 d G U P A 1 H4A H 0.233994 0.371749 1.137259 0.038 Uiso 0.49(2) 1 calc R U P A 1 C5A C 0.1920(8) 0.3590(12) 0.898(2) 0.028(4) Uani 0.49(2) 1 d G U P A 1 H5A H 0.148873 0.350242 0.907204 0.034 Uiso 0.49(2) 1 calc R U P A 1 C6A C 0.2047(8) 0.3589(12) 0.747(2) 0.022(4) Uani 0.49(2) 1 d G U P A 1 C7A C 0.2678(10) 0.3717(11) 0.732(2) 0.023(4) Uani 0.49(2) 1 d G U P A 1 H7A H 0.276433 0.371659 0.629375 0.027 Uiso 0.49(2) 1 calc R U P A 1 Si8 Si 0.1323(5) 0.3510(8) 0.5578(11) 0.0253(19) Uani 0.49(2) 1 d D U P A 1 C9 C 0.1673(14) 0.3382(19) 0.381(4) 0.032(6) Uani 0.49(2) 1 d . U P A 1 H9A H 0.201575 0.299001 0.405505 0.049 Uiso 0.49(2) 1 calc R U P A 1 H9B H 0.186161 0.386741 0.357285 0.049 Uiso 0.49(2) 1 calc R U P A 1 H9C H 0.132687 0.322277 0.287535 0.049 Uiso 0.49(2) 1 calc R U P A 1 C10 C 0.0809(15) 0.2677(19) 0.580(4) 0.045(6) Uani 0.49(2) 1 d . U P A 1 H10A H 0.048717 0.258082 0.477605 0.067 Uiso 0.49(2) 1 calc R U P A 1 H10B H 0.058231 0.278514 0.663502 0.067 Uiso 0.49(2) 1 calc R U P A 1 H10C H 0.108747 0.222446 0.610298 0.067 Uiso 0.49(2) 1 calc R U P A 1 C11 C 0.0840(10) 0.4415(9) 0.545(4) 0.036(5) Uani 0.49(2) 1 d D U P A 1 H11A H 0.047315 0.442836 0.447122 0.043 Uiso 0.49(2) 1 calc R U P A 1 H11B H 0.066644 0.448260 0.640991 0.043 Uiso 0.49(2) 1 calc R U P A 1 C12 C 0.1345(16) 0.500000 0.540(6) 0.034(6) Uani 0.49(2) 2 d DS TU P A 1 H12A H 0.148616 0.500000 0.438338 0.040 Uiso 0.49(2) 2 calc R U P A 1 H12B H 0.172498 0.500000 0.634756 0.040 Uiso 0.49(2) 2 calc R U P A 1 N2B N 0.3264(8) 0.3666(11) 0.855(2) 0.024(4) Uani 0.51(2) 1 d G U P A 2 C3B C 0.3172(7) 0.3653(12) 1.009(2) 0.028(4) Uani 0.51(2) 1 d G U P A 2 H3B H 0.352905 0.375259 1.098985 0.034 Uiso 0.51(2) 1 calc R U P A 2 C4B C 0.2557(8) 0.3493(12) 1.0313(18) 0.027(4) Uani 0.51(2) 1 d G U P A 2 H4B H 0.249431 0.348448 1.136711 0.033 Uiso 0.51(2) 1 calc R U P A 2 C5B C 0.2035(7) 0.3347(11) 0.899(2) 0.025(4) Uani 0.51(2) 1 d G U P A 2 H5B H 0.161450 0.323843 0.914722 0.030 Uiso 0.51(2) 1 calc R U P A 2 C6B C 0.2127(8) 0.3360(11) 0.7451(19) 0.022(4) Uani 0.51(2) 1 d G U P A 2 C7B C 0.2741(9) 0.3520(11) 0.7227(19) 0.023(4) Uani 0.51(2) 1 d G U P A 2 H7B H 0.280415 0.352860 0.617276 0.028 Uiso 0.51(2) 1 calc R U P A 2 Si8B Si 0.1453(5) 0.3242(7) 0.5539(10) 0.0243(18) Uani 0.51(2) 1 d . U P A 2 C9B C 0.1839(15) 0.3212(17) 0.380(4) 0.035(6) Uani 0.51(2) 1 d . U P A 2 H9BA H 0.153749 0.296807 0.287692 0.053 Uiso 0.51(2) 1 calc R U P A 2 H9BB H 0.224664 0.291894 0.410449 0.053 Uiso 0.51(2) 1 calc R U P A 2 H9BC H 0.193294 0.373497 0.351242 0.053 Uiso 0.51(2) 1 calc R U P A 2 C10B C 0.1031(14) 0.2320(17) 0.572(3) 0.043(6) Uani 0.51(2) 1 d . U P A 2 H10D H 0.072553 0.219587 0.469156 0.064 Uiso 0.51(2) 1 calc R U P A 2 H10E H 0.079061 0.237022 0.655209 0.064 Uiso 0.51(2) 1 calc R U P A 2 H10F H 0.135682 0.191127 0.602441 0.064 Uiso 0.51(2) 1 calc R U P A 2 C11B C 0.0955(10) 0.4168(11) 0.541(3) 0.031(4) Uani 0.51(2) 1 d D U P A 2 H11E H 0.063741 0.415651 0.434354 0.037 Uiso 0.51(2) 1 calc R U P A 2 H11F H 0.069375 0.410850 0.621061 0.037 Uiso 0.51(2) 1 calc R U P A 2 C12B C 0.1224(19) 0.500000 0.563(6) 0.039(6) Uani 0.51(2) 2 d DS TU P A 2 H12C H 0.149263 0.500001 0.675157 0.047 Uiso 0.51(2) 2 calc R U P A 2 H12D H 0.154437 0.500001 0.496333 0.047 Uiso 0.51(2) 2 calc R U P A 2 Cl1A Cl 0.4899(5) 0.2290(3) 0.993(2) 0.043(2) Uani 0.5 1 d D U P . . O2A O 0.5491(9) 0.2643(15) 0.996(3) 0.070(7) Uani 0.5 1 d D U P A . O3A O 0.4755(11) 0.1755(12) 0.868(3) 0.070(6) Uani 0.5 1 d D U P A . O4A O 0.4945(12) 0.1841(15) 1.129(3) 0.080(7) Uani 0.5 1 d D U P A . O5A O 0.4387(11) 0.2805(12) 0.970(4) 0.066(7) Uani 0.5 1 d D U P A . Cl6A Cl 0.3297(2) 0.5141(3) 0.4220(5) 0.0260(17) Uani 0.5 1 d D U P . . O7A O 0.2678(4) 0.500000 0.3197(15) 0.055(3) Uani 1 2 d DS TU P . . O8A O 0.3278(6) 0.500000 0.5810(9) 0.043(3) Uani 1 2 d DS TU P . . O9A O 0.3451(9) 0.5915(6) 0.422(2) 0.051(4) Uani 0.5 1 d D U P . . O10A O 0.3774(7) 0.4693(10) 0.382(2) 0.060(5) Uani 0.5 1 d D U P . . C11A C 0.5001(5) 0.4267(6) 0.7438(13) 0.029(2) Uani 1 1 d . U . . . H11C H 0.532767 0.385546 0.779243 0.035 Uiso 1 1 calc R U . . . H11D H 0.490700 0.431029 0.625387 0.035 Uiso 1 1 calc R U . . . C12A C 0.5267(7) 0.500000 0.8190(17) 0.025(3) Uani 1 2 d S TU P . . O13 O 0.5696(5) 0.500000 0.9500(12) 0.028(2) Uani 1 2 d S TU P . . 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 0.0325(2) 0.0472(3) 0.0342(3) -0.0046(2) 0.00689(17) -0.0069(2) N2A 0.015(6) 0.010(8) 0.039(7) -0.011(6) 0.004(5) 0.002(6) C3A 0.025(7) 0.022(8) 0.041(7) -0.006(7) -0.002(7) 0.005(7) C4A 0.029(8) 0.028(9) 0.038(7) -0.010(7) 0.012(6) 0.005(7) C5A 0.022(7) 0.030(9) 0.035(7) -0.011(7) 0.012(6) 0.003(7) C6A 0.019(6) 0.017(7) 0.030(6) -0.005(6) 0.004(5) -0.003(6) C7A 0.023(7) 0.018(8) 0.030(7) -0.014(6) 0.011(6) -0.005(7) Si8 0.017(3) 0.020(5) 0.036(3) -0.003(3) 0.004(3) -0.002(3) C9 0.030(9) 0.033(9) 0.033(9) -0.003(7) 0.007(7) 0.008(7) C10 0.036(12) 0.039(13) 0.052(13) 0.001(12) -0.003(10) -0.017(11) C11 0.013(7) 0.050(9) 0.045(8) -0.004(8) 0.009(7) 0.008(7) C12 0.016(8) 0.047(8) 0.040(9) 0.000 0.012(7) 0.000 N2B 0.023(6) 0.015(8) 0.035(7) -0.012(6) 0.013(5) 0.000(6) C3B 0.024(7) 0.024(8) 0.037(7) -0.020(6) 0.010(6) 0.002(6) C4B 0.025(7) 0.030(8) 0.031(7) -0.012(7) 0.014(6) 0.005(7) C5B 0.017(6) 0.028(8) 0.031(6) -0.006(7) 0.010(6) 0.002(6) C6B 0.021(6) 0.018(8) 0.029(6) -0.007(6) 0.008(5) -0.004(6) C7B 0.022(7) 0.019(8) 0.030(7) -0.010(6) 0.009(5) -0.002(6) Si8B 0.019(3) 0.020(4) 0.030(3) -0.003(3) 0.001(2) -0.002(3) C9B 0.039(10) 0.031(9) 0.035(9) -0.003(7) 0.008(7) 0.012(7) C10B 0.043(13) 0.033(13) 0.044(12) 0.000(10) -0.004(10) -0.010(10) C11B 0.010(6) 0.043(8) 0.038(7) -0.001(7) 0.005(6) 0.010(6) C12B 0.020(9) 0.055(10) 0.045(10) 0.000 0.012(9) 0.000 Cl1A 0.033(7) 0.029(2) 0.057(4) -0.006(4) -0.005(5) -0.002(2) O2A 0.064(13) 0.056(11) 0.076(12) -0.035(10) -0.010(10) 0.006(10) O3A 0.063(11) 0.068(11) 0.067(11) -0.014(9) -0.005(10) -0.014(10) O4A 0.069(12) 0.090(13) 0.085(12) 0.005(11) 0.030(11) 0.002(11) O5A 0.041(9) 0.048(11) 0.096(14) 0.002(11) -0.004(10) 0.005(8) Cl6A 0.0240(17) 0.031(5) 0.0234(18) -0.0005(17) 0.0067(14) -0.0002(17) O7A 0.039(6) 0.064(8) 0.053(7) 0.000 -0.007(5) 0.000 O8A 0.047(6) 0.060(7) 0.028(5) 0.000 0.018(5) 0.000 O9A 0.058(9) 0.043(9) 0.047(9) 0.003(7) 0.002(7) -0.017(7) O10A 0.053(9) 0.075(11) 0.053(9) -0.014(8) 0.017(7) 0.019(8) C11A 0.027(4) 0.033(4) 0.030(4) -0.005(3) 0.010(3) 0.000(3) C12A 0.020(4) 0.031(5) 0.025(4) 0.000 0.011(3) 0.000 O13 0.019(4) 0.046(5) 0.023(4) 0.000 0.009(3) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' Hg Hg -2.3894 9.2266 '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 N2B Hg1 C11A 174.2(6) . . ? C11A Hg1 N2A 173.2(6) . . ? N2B Hg1 O5A 74.8(8) . . ? C11A Hg1 O5A 105.3(6) . . ? N2A Hg1 O5A 81.5(8) . . ? C3A N2A C7A 120.0 . . ? C3A N2A Hg1 128.0(10) . . ? C7A N2A Hg1 112.0(10) . . ? C4A C3A N2A 120.0 . . ? C4A C3A H3A 120.0 . . ? N2A C3A H3A 120.0 . . ? C3A C4A C5A 120.0 . . ? C3A C4A H4A 120.0 . . ? C5A C4A H4A 120.0 . . ? C6A C5A C4A 120.0 . . ? C6A C5A H5A 120.0 . . ? C4A C5A H5A 120.0 . . ? C7A C6A C5A 120.0 . . ? C7A C6A Si8 120.7(11) . . ? C5A C6A Si8 119.1(11) . . ? C6A C7A N2A 120.0 . . ? C6A C7A H7A 120.0 . . ? N2A C7A H7A 120.0 . . ? C10 Si8 C9 110.8(15) . . ? C10 Si8 C11 110.1(13) . . ? C9 Si8 C11 112.2(14) . . ? C10 Si8 C6A 109.2(12) . . ? C9 Si8 C6A 107.5(11) . . ? C11 Si8 C6A 106.9(11) . . ? Si8 C9 H9A 109.5 . . ? Si8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si8 C10 H10A 109.5 . . ? Si8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 Si8 101.3(11) . . ? C12 C11 H11A 111.5 . . ? Si8 C11 H11A 111.5 . . ? C12 C11 H11B 111.5 . . ? Si8 C11 H11B 111.5 . . ? H11A C11 H11B 109.3 . . ? C11 C12 C11 86.8(19) . 6_565 ? C11 C12 H12A 114.2 . . ? C11 C12 H12A 114.2 6_565 . ? C11 C12 H12B 114.2 . . ? C11 C12 H12B 114.2 6_565 . ? H12A C12 H12B 111.3 . . ? C3B N2B C7B 120.0 . . ? C3B N2B Hg1 122.1(9) . . ? C7B N2B Hg1 117.7(10) . . ? C4B C3B N2B 120.0 . . ? C4B C3B H3B 120.0 . . ? N2B C3B H3B 120.0 . . ? C5B C4B C3B 120.0 . . ? C5B C4B H4B 120.0 . . ? C3B C4B H4B 120.0 . . ? C4B C5B C6B 120.0 . . ? C4B C5B H5B 120.0 . . ? C6B C5B H5B 120.0 . . ? C5B C6B C7B 120.0 . . ? C5B C6B Si8B 124.8(10) . . ? C7B C6B Si8B 115.1(10) . . ? C6B C7B N2B 120.0 . . ? C6B C7B H7B 120.0 . . ? N2B C7B H7B 120.0 . . ? C10B Si8B C9B 111.0(14) . . ? C10B Si8B C6B 106.9(11) . . ? C9B Si8B C6B 108.2(12) . . ? C10B Si8B C11B 117.7(12) . . ? C9B Si8B C11B 108.8(13) . . ? C6B Si8B C11B 103.8(9) . . ? Si8B C9B H9BA 109.5 . . ? Si8B C9B H9BB 109.5 . . ? H9BA C9B H9BB 109.5 . . ? Si8B C9B H9BC 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? Si8B C10B H10D 109.5 . . ? Si8B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? Si8B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? C12B C11B Si8B 127.0(18) . . ? C12B C11B H11E 105.6 . . ? Si8B C11B H11E 105.6 . . ? C12B C11B H11F 105.6 . . ? Si8B C11B H11F 105.6 . . ? H11E C11B H11F 106.1 . . ? C11B C12B C11B 138(3) 6_565 . ? C11B C12B H12C 102.5 6_565 . ? C11B C12B H12C 102.5 . . ? C11B C12B H12D 102.5 6_565 . ? C11B C12B H12D 102.5 . . ? H12C C12B H12D 104.9 . . ? Cl1A Cl1A O2A 139(3) 2_657 2_657 ? Cl1A Cl1A O5A 139.1(13) 2_657 . ? O2A Cl1A O5A 14(2) 2_657 . ? Cl1A Cl1A O2A 30(3) 2_657 . ? O2A Cl1A O2A 117(3) 2_657 . ? O5A Cl1A O2A 112.5(10) . . ? Cl1A Cl1A O4A 85(4) 2_657 . ? O2A Cl1A O4A 98(2) 2_657 . ? O5A Cl1A O4A 111.9(15) . . ? O2A Cl1A O4A 111.5(13) . . ? Cl1A Cl1A O3A 103(4) 2_657 . ? O2A Cl1A O3A 116(2) 2_657 . ? O5A Cl1A O3A 108.3(13) . . ? O2A Cl1A O3A 109.2(13) . . ? O4A Cl1A O3A 103.0(11) . . ? Cl1A Cl1A O4A 78(4) 2_657 2_657 ? O2A Cl1A O4A 136(3) 2_657 2_657 ? O5A Cl1A O4A 125(2) . 2_657 ? O2A Cl1A O4A 83.1(15) . 2_657 ? O4A Cl1A O4A 109(2) . 2_657 ? O3A Cl1A O4A 26.5(12) . 2_657 ? Cl1A Cl1A O3A 62(3) 2_657 2_657 ? O2A Cl1A O3A 121(3) 2_657 2_657 ? O5A Cl1A O3A 134.8(19) . 2_657 ? O2A Cl1A O3A 90.5(16) . 2_657 ? O4A Cl1A O3A 24.7(13) . 2_657 ? O3A Cl1A O3A 99(2) . 2_657 ? O4A Cl1A O3A 94.9(11) 2_657 2_657 ? Cl1A Cl1A O5A 31.8(11) 2_657 2_657 ? O2A Cl1A O5A 110.4(13) 2_657 2_657 ? O5A Cl1A O5A 108(2) . 2_657 ? O2A Cl1A O5A 11.0(17) . 2_657 ? O4A Cl1A O5A 105.7(18) . 2_657 ? O3A Cl1A O5A 120.0(18) . 2_657 ? O4A Cl1A O5A 93.9(17) 2_657 2_657 ? O3A Cl1A O5A 87.4(13) 2_657 2_657 ? O5A O2A Cl1A 131(7) 2_657 2_657 ? O5A O2A Cl1A 132(6) 2_657 . ? Cl1A O2A Cl1A 11.3(10) 2_657 . ? O4A O3A Cl1A 78(3) 2_657 . ? O4A O3A Cl1A 64(2) 2_657 2_657 ? Cl1A O3A Cl1A 15.1(9) . 2_657 ? O3A O4A Cl1A 91(3) 2_657 . ? O3A O4A Cl1A 75(3) 2_657 2_657 ? Cl1A O4A Cl1A 16.9(8) . 2_657 ? O2A O5A Cl1A 35(5) 2_657 . ? O2A O5A Cl1A 37(5) 2_657 2_657 ? Cl1A O5A Cl1A 9.0(4) . 2_657 ? O2A O5A Hg1 156(7) 2_657 . ? Cl1A O5A Hg1 132.6(16) . . ? Cl1A O5A Hg1 126.7(18) 2_657 . ? Cl6A Cl6A O10A 104.3(10) 6_565 6_565 ? Cl6A Cl6A O10A 55.6(9) 6_565 . ? O10A Cl6A O10A 48.6(18) 6_565 . ? Cl6A Cl6A O9A 166.5(8) 6_565 . ? O10A Cl6A O9A 63.0(13) 6_565 . ? O10A Cl6A O9A 111.5(12) . . ? Cl6A Cl6A O7A 79.9(2) 6_565 . ? O10A Cl6A O7A 126.3(11) 6_565 . ? O10A Cl6A O7A 111.6(9) . . ? O9A Cl6A O7A 110.7(8) . . ? Cl6A Cl6A O8A 79.9(2) 6_565 . ? O10A Cl6A O8A 124.5(10) 6_565 . ? O10A Cl6A O8A 110.3(9) . . ? O9A Cl6A O8A 103.5(8) . . ? O7A Cl6A O8A 109.1(8) . . ? Cl6A Cl6A O9A 10.0(6) 6_565 6_565 ? O10A Cl6A O9A 94.7(12) 6_565 6_565 ? O10A Cl6A O9A 46.2(10) . 6_565 ? O9A Cl6A O9A 156.6(15) . 6_565 ? O7A Cl6A O9A 87.8(6) . 6_565 ? O8A Cl6A O9A 82.7(6) . 6_565 ? Cl6A O7A Cl6A 20.3(5) 6_565 . ? Cl6A O8A Cl6A 20.2(5) 6_565 . ? O10A O9A Cl6A 50.8(6) 6_565 . ? O10A O9A Cl6A 47.5(5) 6_565 6_565 ? Cl6A O9A Cl6A 3.5(2) . 6_565 ? O10A O10A Cl6A 75.7(10) 6_565 6_565 ? O10A O10A O9A 141.7(7) 6_565 6_565 ? Cl6A O10A O9A 66.2(11) 6_565 6_565 ? O10A O10A Cl6A 55.6(9) 6_565 . ? Cl6A O10A Cl6A 20.1(5) 6_565 . ? O9A O10A Cl6A 86.3(11) 6_565 . ? C12A C11A Hg1 109.6(7) . . ? C12A C11A H11C 109.7 . . ? Hg1 C11A H11C 109.7 . . ? C12A C11A H11D 109.7 . . ? Hg1 C11A H11D 109.7 . . ? H11C C11A H11D 108.2 . . ? O13 C12A C11A 120.0(6) . . ? O13 C12A C11A 120.0(7) . 6_565 ? C11A C12A C11A 119.9(13) . 6_565 ? 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 Hg1 N2B 2.060(14) . ? Hg1 C11A 2.104(10) . ? Hg1 N2A 2.215(16) . ? Hg1 O5A 2.47(2) . ? N2A C3A 1.3900 . ? N2A C7A 1.3900 . ? C3A C4A 1.3900 . ? C3A H3A 0.9500 . ? C4A C5A 1.3900 . ? C4A H4A 0.9500 . ? C5A C6A 1.3900 . ? C5A H5A 0.9500 . ? C6A C7A 1.3900 . ? C6A Si8 1.930(17) . ? C7A H7A 0.9500 . ? Si8 C10 1.86(3) . ? Si8 C9 1.87(3) . ? Si8 C11 1.872(15) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.489(18) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? N2B C3B 1.3900 . ? N2B C7B 1.3900 . ? C3B C4B 1.3900 . ? C3B H3B 0.9500 . ? C4B C5B 1.3900 . ? C4B H4B 0.9500 . ? C5B C6B 1.3900 . ? C5B H5B 0.9500 . ? C6B C7B 1.3900 . ? C6B Si8B 1.891(16) . ? C7B H7B 0.9500 . ? Si8B C10B 1.87(3) . ? Si8B C9B 1.88(3) . ? Si8B C11B 1.92(2) . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11B C12B 1.556(17) . ? C11B H11E 0.9900 . ? C11B H11F 0.9900 . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? Cl1A Cl1A 0.41(2) 2_657 ? Cl1A O2A 1.05(2) 2_657 ? Cl1A O5A 1.383(8) . ? Cl1A O2A 1.389(8) . ? Cl1A O4A 1.391(8) . ? Cl1A O3A 1.400(8) . ? Cl1A O4A 1.42(3) 2_657 ? Cl1A O3A 1.55(2) 2_657 ? Cl1A O5A 1.72(2) 2_657 ? O2A O5A 0.44(3) 2_657 ? O3A O4A 0.65(3) 2_657 ? Cl6A Cl6A 0.492(11) 6_565 ? Cl6A O10A 1.180(11) 6_565 ? Cl6A O10A 1.386(8) . ? Cl6A O9A 1.392(8) . ? Cl6A O7A 1.400(7) . ? Cl6A O8A 1.401(7) . ? Cl6A O9A 1.875(12) 6_565 ? O9A O10A 1.36(3) 6_565 ? O10A O10A 1.07(4) 6_565 ? C11A C12A 1.479(13) . ? C11A H11C 0.9900 . ? C11A H11D 0.9900 . ? C12A O13 1.253(17) . ? 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 C7A N2A C3A C4A 0.0 . . . . ? Hg1 N2A C3A C4A -178.0(12) . . . . ? N2A C3A C4A C5A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C4A C5A C6A C7A 0.0 . . . . ? C4A C5A C6A Si8 -174.0(12) . . . . ? C5A C6A C7A N2A 0.0 . . . . ? Si8 C6A C7A N2A 173.9(12) . . . . ? C3A N2A C7A C6A 0.0 . . . . ? Hg1 N2A C7A C6A 178.3(10) . . . . ? C10 Si8 C11 C12 176(3) . . . . ? C9 Si8 C11 C12 -60(3) . . . . ? C6A Si8 C11 C12 58(3) . . . . ? Si8 C11 C12 C11 -175.4(14) . . . 6_565 ? C7B N2B C3B C4B 0.0 . . . . ? Hg1 N2B C3B C4B 174.2(12) . . . . ? N2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C4B C5B C6B C7B 0.0 . . . . ? C4B C5B C6B Si8B -175.5(12) . . . . ? C5B C6B C7B N2B 0.0 . . . . ? Si8B C6B C7B N2B 175.9(11) . . . . ? C3B N2B C7B C6B 0.0 . . . . ? Hg1 N2B C7B C6B -174.4(11) . . . . ? C5B C6B Si8B C10B -55.3(15) . . . . ? C7B C6B Si8B C10B 129.0(13) . . . . ? C5B C6B Si8B C9B -174.9(12) . . . . ? C7B C6B Si8B C9B 9.4(13) . . . . ? C5B C6B Si8B C11B 69.7(12) . . . . ? C7B C6B Si8B C11B -106.0(10) . . . . ? Si8B C11B C12B C11B 171(3) . . . 6_565 ? Cl1A Cl1A O2A O5A -91(15) 2_657 . . 2_657 ? O2A Cl1A O2A O5A 52(10) 2_657 . . 2_657 ? O5A Cl1A O2A O5A 66(11) . . . 2_657 ? O4A Cl1A O2A O5A -60(11) . . . 2_657 ? O3A Cl1A O2A O5A -173(10) . . . 2_657 ? O4A Cl1A O2A O5A -168(10) 2_657 . . 2_657 ? O3A Cl1A O2A O5A -74(10) 2_657 . . 2_657 ? O2A Cl1A O2A Cl1A 143(11) 2_657 . . 2_657 ? O5A Cl1A O2A Cl1A 157(10) . . . 2_657 ? O4A Cl1A O2A Cl1A 31(9) . . . 2_657 ? O3A Cl1A O2A Cl1A -83(9) . . . 2_657 ? O4A Cl1A O2A Cl1A -78(9) 2_657 . . 2_657 ? O3A Cl1A O2A Cl1A 17(8) 2_657 . . 2_657 ? O5A Cl1A O2A Cl1A 91(15) 2_657 . . 2_657 ? Cl1A Cl1A O3A O4A -20(6) 2_657 . . 2_657 ? O2A Cl1A O3A O4A 146(5) 2_657 . . 2_657 ? O5A Cl1A O3A O4A 134(5) . . . 2_657 ? O2A Cl1A O3A O4A 11(5) . . . 2_657 ? O4A Cl1A O3A O4A -108(5) . . . 2_657 ? O3A Cl1A O3A O4A -83(5) 2_657 . . 2_657 ? O5A Cl1A O3A O4A 9(5) 2_657 . . 2_657 ? O2A Cl1A O3A Cl1A 166(6) 2_657 . . 2_657 ? O5A Cl1A O3A Cl1A 153(4) . . . 2_657 ? O2A Cl1A O3A Cl1A 31(4) . . . 2_657 ? O4A Cl1A O3A Cl1A -88(4) . . . 2_657 ? O4A Cl1A O3A Cl1A 20(6) 2_657 . . 2_657 ? O3A Cl1A O3A Cl1A -63(3) 2_657 . . 2_657 ? O5A Cl1A O3A Cl1A 29(3) 2_657 . . 2_657 ? Cl1A Cl1A O4A O3A -19(5) 2_657 . . 2_657 ? O2A Cl1A O4A O3A -157(5) 2_657 . . 2_657 ? O5A Cl1A O4A O3A -160(5) . . . 2_657 ? O2A Cl1A O4A O3A -34(5) . . . 2_657 ? O3A Cl1A O4A O3A 83(5) . . . 2_657 ? O4A Cl1A O4A O3A 57(5) 2_657 . . 2_657 ? O5A Cl1A O4A O3A -43(5) 2_657 . . 2_657 ? O2A Cl1A O4A Cl1A -139(4) 2_657 . . 2_657 ? O5A Cl1A O4A Cl1A -142(3) . . . 2_657 ? O2A Cl1A O4A Cl1A -15(3) . . . 2_657 ? O3A Cl1A O4A Cl1A 102(3) . . . 2_657 ? O4A Cl1A O4A Cl1A 75(3) 2_657 . . 2_657 ? O3A Cl1A O4A Cl1A 19(5) 2_657 . . 2_657 ? O5A Cl1A O4A Cl1A -25(3) 2_657 . . 2_657 ? Cl1A Cl1A O5A O2A -97(14) 2_657 . . 2_657 ? O2A Cl1A O5A O2A -114(11) . . . 2_657 ? O4A Cl1A O5A O2A 12(11) . . . 2_657 ? O3A Cl1A O5A O2A 125(11) . . . 2_657 ? O4A Cl1A O5A O2A 149(10) 2_657 . . 2_657 ? O3A Cl1A O5A O2A 1(12) 2_657 . . 2_657 ? O5A Cl1A O5A O2A -103(11) 2_657 . . 2_657 ? O2A Cl1A O5A Cl1A 97(14) 2_657 . . 2_657 ? O2A Cl1A O5A Cl1A -17(8) . . . 2_657 ? O4A Cl1A O5A Cl1A 109(9) . . . 2_657 ? O3A Cl1A O5A Cl1A -138(9) . . . 2_657 ? O4A Cl1A O5A Cl1A -115(9) 2_657 . . 2_657 ? O3A Cl1A O5A Cl1A 98(9) 2_657 . . 2_657 ? O5A Cl1A O5A Cl1A -7(7) 2_657 . . 2_657 ? Cl1A Cl1A O5A Hg1 52(9) 2_657 . . . ? O2A Cl1A O5A Hg1 149(12) 2_657 . . . ? O2A Cl1A O5A Hg1 35(3) . . . . ? O4A Cl1A O5A Hg1 161(2) . . . . ? O3A Cl1A O5A Hg1 -86(2) . . . . ? O4A Cl1A O5A Hg1 -63(3) 2_657 . . . ? O3A Cl1A O5A Hg1 149.9(16) 2_657 . . . ? O5A Cl1A O5A Hg1 45.5(19) 2_657 . . . ? O10A Cl6A O7A Cl6A 100.3(13) 6_565 . . 6_565 ? O10A Cl6A O7A Cl6A 46.6(10) . . . 6_565 ? O9A Cl6A O7A Cl6A 171.3(9) . . . 6_565 ? O8A Cl6A O7A Cl6A -75.5(4) . . . 6_565 ? O9A Cl6A O7A Cl6A 6.0(6) 6_565 . . 6_565 ? O10A Cl6A O8A Cl6A -100.4(13) 6_565 . . 6_565 ? O10A Cl6A O8A Cl6A -47.3(9) . . . 6_565 ? O9A Cl6A O8A Cl6A -166.7(8) . . . 6_565 ? O7A Cl6A O8A Cl6A 75.5(4) . . . 6_565 ? O9A Cl6A O8A Cl6A -9.7(6) 6_565 . . 6_565 ? Cl6A Cl6A O9A O10A 19(4) 6_565 . . 6_565 ? O10A Cl6A O9A O10A 3.6(7) . . . 6_565 ? O7A Cl6A O9A O10A -121.1(12) . . . 6_565 ? O8A Cl6A O9A O10A 122.1(12) . . . 6_565 ? O9A Cl6A O9A O10A 19(4) 6_565 . . 6_565 ? O10A Cl6A O9A Cl6A -19(4) 6_565 . . 6_565 ? O10A Cl6A O9A Cl6A -15(3) . . . 6_565 ? O7A Cl6A O9A Cl6A -140(3) . . . 6_565 ? O8A Cl6A O9A Cl6A 103(3) . . . 6_565 ? O9A Cl6A O9A Cl6A 0.003(9) 6_565 . . 6_565 ? Cl6A Cl6A O10A O10A 179.999(3) 6_565 . . 6_565 ? O9A Cl6A O10A O10A -4.3(8) . . . 6_565 ? O7A Cl6A O10A O10A 120.0(9) . . . 6_565 ? O8A Cl6A O10A O10A -118.7(8) . . . 6_565 ? O9A Cl6A O10A O10A -175.9(8) 6_565 . . 6_565 ? O10A Cl6A O10A Cl6A 180.001(3) 6_565 . . 6_565 ? O9A Cl6A O10A Cl6A 175.7(8) . . . 6_565 ? O7A Cl6A O10A Cl6A -60.0(9) . . . 6_565 ? O8A Cl6A O10A Cl6A 61.3(8) . . . 6_565 ? O9A Cl6A O10A Cl6A 4.1(8) 6_565 . . 6_565 ? Cl6A Cl6A O10A O9A -4.1(8) 6_565 . . 6_565 ? O10A Cl6A O10A O9A 175.9(8) 6_565 . . 6_565 ? O9A Cl6A O10A O9A 171.6(16) . . . 6_565 ? O7A Cl6A O10A O9A -64.2(13) . . . 6_565 ? O8A Cl6A O10A O9A 57.2(13) . . . 6_565 ? Hg1 C11A C12A O13 94.6(12) . . . . ? Hg1 C11A C12A C11A -82.1(13) . . . 6_565 ?