#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:20:42 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270039 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708585.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_7708585 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 'C14 H12 Cl Hg N O7' _chemical_formula_weight 542.29 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-08-14 deposited with the CCDC. 2021-10-06 downloaded from the CCDC. ; _cell_angle_alpha 89.2330(10) _cell_angle_beta 84.7050(10) _cell_angle_gamma 69.4530(10) _cell_formula_units_Z 2 _cell_length_a 7.7679(9) _cell_length_b 9.3962(11) _cell_length_c 13.2250(16) _cell_measurement_reflns_used 9894 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.32 _cell_volume 899.83(18) _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 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _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 0.0496 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 16255 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.372 _diffrn_reflns_theta_min 2.315 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 8.734 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.2552 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.001 _exptl_crystal_description block _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.110 _refine_diff_density_max 2.697 _refine_diff_density_min -3.031 _refine_diff_density_rms 0.209 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 218 _refine_ls_number_reflns 4499 _refine_ls_number_restraints 323 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0528 _refine_ls_R_factor_gt 0.0395 _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^)+(0.0336P)^2^+7.5496P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0953 _refine_ls_wR_factor_ref 0.1050 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3821 _reflns_number_total 4499 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03115e2.cif _cod_data_source_block HgClO42_monoanion_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_database_code 7708585 _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 0.274 _shelx_estimated_absorpt_t_max 0.447 _shelx_res_file ; TITL HgClO42_O-NPE_a.res in P-1 HgClO42_monoanion_sq.res created by SHELXL-2018/3 at 16:07:36 on 13-Aug-2021 REM Old TITL HgClO42_O-NPE in P1 REM SHELXT solution in P-1: R1 0.141, Rweak 0.007, Alpha 0.034 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C17 N2 O3 Cl Hg CELL 0.71073 7.7679 9.3962 13.2250 89.233 84.705 69.453 ZERR 2.000 0.0009 0.0011 0.0016 0.001 0.001 0.001 LATT 1 SFAC C H N O CL HG UNIT 28 24 2 14 2 2 ACTA SIMU 0.01 DELU 0.01 ISOR 0.01 TEMP -100 SIZE 0.2 0.13 0.11 L.S. 5 0 24 BOND $H FMAP 2 PLAN 20 ABIN LIST 4 WGHT 0.033600 7.549600 FVAR 0.43537 HG1 6 0.013988 0.263768 0.573544 11.00000 0.03701 0.03485 = 0.04162 -0.01005 -0.00957 -0.01626 C13L 1 0.203994 0.367888 0.732722 11.00000 0.03348 0.04762 = 0.04486 -0.02041 -0.00339 -0.01299 AFIX 43 H13 2 0.083958 0.441940 0.746171 11.00000 -1.20000 AFIX 0 C14L 1 0.344733 0.376586 0.784441 11.00000 0.03538 0.04979 = 0.04305 -0.02427 -0.00234 -0.01649 AFIX 43 H14 2 0.322453 0.455297 0.833638 11.00000 -1.20000 AFIX 0 N12L 3 0.231727 0.256734 0.663170 11.00000 0.03247 0.03936 = 0.03562 -0.01211 -0.00331 -0.01752 C11L 1 0.397964 0.150721 0.646092 11.00000 0.03661 0.03923 = 0.03986 -0.01454 -0.00383 -0.01395 AFIX 43 H11 2 0.415546 0.070464 0.598835 11.00000 -1.20000 AFIX 0 C10L 1 0.546254 0.153760 0.695109 11.00000 0.03294 0.03954 = 0.04254 -0.01460 -0.00424 -0.01023 AFIX 43 H10 2 0.664632 0.077428 0.681441 11.00000 -1.20000 AFIX 0 C9L 1 0.518707 0.270159 0.764412 11.00000 0.03159 0.04512 = 0.03916 -0.01418 -0.00323 -0.01681 O8L 4 0.838640 0.219260 0.778060 11.00000 0.03156 0.07781 = 0.05573 -0.02922 -0.00461 -0.01221 C7L 1 0.682628 0.278933 0.812214 11.00000 0.03367 0.05667 = 0.04312 -0.01609 -0.00422 -0.01775 O6L 4 0.629304 0.367292 0.897718 11.00000 0.03390 0.07265 = 0.04709 -0.02563 -0.00335 -0.02197 C5L 1 0.804151 0.524445 0.920090 11.00000 0.03631 0.06201 = 0.03904 -0.01494 -0.00771 -0.01470 AFIX 43 H5L 2 0.731847 0.594584 0.874667 11.00000 -1.20000 AFIX 0 C4L 1 0.772829 0.394532 0.943086 11.00000 0.03534 0.06555 = 0.04071 -0.01916 -0.00592 -0.02061 O4A 4 -0.410063 0.575893 0.686169 11.00000 0.10560 0.09871 = 0.10791 0.00472 0.00774 -0.06014 O1E 4 -0.204838 0.037126 0.472730 11.00000 0.04484 0.03469 = 0.05899 -0.01076 -0.01375 -0.01419 C3L 1 0.870391 0.287653 1.011421 11.00000 0.04872 0.06476 = 0.05353 -0.00988 -0.00949 -0.02352 AFIX 43 H3L 2 0.842409 0.198501 1.026141 11.00000 -1.20000 AFIX 0 C3E 1 -0.112842 0.143045 0.324584 11.00000 0.06509 0.06224 = 0.05616 -0.01570 0.00197 -0.02637 AFIX 137 H3EA 2 -0.084230 0.040665 0.296149 11.00000 -1.50000 H3EB 2 -0.001711 0.170390 0.316815 11.00000 -1.50000 H3EC 2 -0.209956 0.215945 0.288541 11.00000 -1.50000 AFIX 0 O3A 4 -0.383218 0.751303 0.567572 11.00000 0.11955 0.15164 = 0.09838 0.05782 -0.04720 -0.04226 C2L 1 1.007563 0.316248 1.056262 11.00000 0.04822 0.06391 = 0.05048 -0.00595 -0.01414 -0.01865 AFIX 43 H2L 2 1.074333 0.245939 1.103417 11.00000 -1.20000 AFIX 0 O2A 4 -0.130634 0.587307 0.633869 11.00000 0.05194 0.06497 = 0.17908 -0.02356 -0.00823 -0.00365 C1L 1 1.051845 0.446046 1.034483 11.00000 0.03570 0.05782 = 0.03659 -0.01455 -0.00636 -0.01435 CL1A 5 -0.317772 0.674303 0.652639 11.00000 0.03794 0.04069 = 0.05170 0.00014 -0.00886 -0.00863 O1A 4 -0.333310 0.780775 0.729718 11.00000 0.17572 0.07328 = 0.10312 -0.03332 0.00088 -0.03646 C1E 1 -0.176465 0.146229 0.432412 11.00000 0.03220 0.03607 = 0.04792 -0.01082 -0.01618 -0.00955 C2E 1 -0.210368 0.288649 0.491620 11.00000 0.03862 0.03540 = 0.04644 -0.00389 -0.01572 -0.01110 AFIX 23 H2E1 2 -0.323716 0.310693 0.538703 11.00000 -1.20000 H2E2 2 -0.228441 0.374842 0.444906 11.00000 -1.20000 REM ##### CONF REM HgClO42_O-NPE_a.res in P-1 REM wR2 = 0.1240, GooF = S = 1.074, Restrained GooF = 1.087 for all data REM R1 = 0.0441 for 3821 Fo > 4sig(Fo) and 0.0574 for all 4499 data REM 218 parameters refined using 323 restraints MERG 2 AFIX 0 HKLF 4 REM HgClO42_O-NPE_a.res in P-1 REM wR2 = 0.1050, GooF = S = 1.053, Restrained GooF = 1.060 for all data REM R1 = 0.0395 for 3821 Fo > 4sig(Fo) and 0.0528 for all 4499 data REM 218 parameters refined using 323 restraints END WGHT 0.0336 7.5422 REM Highest difference peak 2.697, deepest hole -3.031, 1-sigma level 0.209 Q1 1 0.0385 0.2452 0.5150 11.00000 0.05 2.70 Q2 1 0.0001 0.1801 0.5776 11.00000 0.05 2.03 Q3 1 0.0344 0.3358 0.5703 11.00000 0.05 2.02 Q4 1 -0.0066 0.2757 0.6341 11.00000 0.05 1.98 Q5 1 -0.0630 0.3417 0.5775 11.00000 0.05 1.91 Q6 1 0.0873 0.1638 0.5663 11.00000 0.05 1.60 Q7 1 0.0029 0.3584 0.4994 11.00000 0.05 1.44 Q8 1 0.0021 0.1782 0.6512 11.00000 0.05 1.43 Q9 1 -0.0434 0.2054 0.2774 11.00000 0.05 1.32 Q10 1 -0.0210 0.1627 0.5004 11.00000 0.05 0.95 Q11 1 0.0481 0.3561 0.6504 11.00000 0.05 0.92 Q12 1 -0.1064 0.3450 0.4991 11.00000 0.05 0.88 Q13 1 0.0279 0.2366 0.7030 11.00000 0.05 0.88 Q14 1 0.0183 0.2784 0.4392 11.00000 0.05 0.88 Q15 1 0.0150 -0.0856 0.4377 11.00000 0.05 0.81 Q16 1 -0.1361 -0.0730 0.3309 11.00000 0.05 0.78 Q17 1 -0.1470 0.6183 0.5529 11.00000 0.05 0.73 Q18 1 -0.3022 0.6246 0.5543 11.00000 0.05 0.68 Q19 1 -0.0980 0.4576 0.4825 11.00000 0.05 0.67 Q20 1 -0.0350 0.0930 0.4113 11.00000 0.05 0.62 ; _shelx_res_checksum 10729 _shelx_hkl_file ; -1 0 0 1790.02 103.19 -1 0 0 1884.01 106.79 -1 0 0 1948.01 96.89 -1 0 0 1814.72 108.69 -2 0 0 1075.09 66.09 -2 0 0 1114.99 68.39 -2 0 0 1121.49 69.39 -2 0 0 1249.88 73.19 -2 0 0 1232.08 62.69 -3 0 0 1997.20 119.49 -3 0 0 2008.10 126.39 -3 0 0 1907.31 152.68 -3 0 0 2286.27 130.09 -3 0 0 2137.49 110.29 3 0 0 2216.08 121.19 -4 0 0 1087.09 69.79 -4 0 0 1337.67 73.89 -4 0 0 1242.98 63.49 -4 0 0 1158.58 71.49 -4 0 0 1121.99 67.59 4 0 0 1209.58 71.39 4 0 0 1472.05 96.89 4 0 0 1251.87 67.99 -5 0 0 1156.68 68.99 -5 0 0 1165.38 70.79 -5 0 0 1052.29 66.59 -5 0 0 1265.67 72.89 -5 0 0 1226.38 62.79 5 0 0 1235.88 70.69 5 0 0 1269.77 67.19 -6 0 0 970.70 59.39 -6 0 0 917.81 57.89 -6 0 0 905.61 56.19 -6 0 0 944.91 51.19 6 0 0 934.51 54.69 6 0 0 1073.39 59.39 6 0 0 940.71 57.69 -7 0 0 205.88 17.20 -7 0 0 189.08 13.90 -7 0 0 219.68 17.00 -7 0 0 198.28 15.40 7 0 0 192.08 14.60 7 0 0 187.08 15.20 7 0 0 214.68 16.80 7 0 0 200.28 16.40 -8 0 0 85.69 10.90 -8 0 0 77.59 13.00 -8 0 0 70.49 10.30 8 0 0 72.69 10.60 8 0 0 77.59 12.00 8 0 0 83.89 10.90 -9 0 0 107.39 13.20 9 0 0 98.09 14.70 9 0 0 114.89 13.20 9 -1 0 12.00 9.00 -9 1 0 20.60 10.50 8 -1 0 75.19 12.50 8 -1 0 68.09 12.00 8 -1 0 73.99 11.50 -8 1 0 82.79 10.90 -8 1 0 89.29 14.00 7 -1 0 127.29 13.50 7 -1 0 135.99 13.00 7 -1 0 130.49 13.10 -7 1 0 124.09 11.40 -7 1 0 133.39 14.40 -7 1 0 134.19 11.80 6 -1 0 100.59 10.10 6 -1 0 90.69 10.40 6 -1 0 89.89 10.10 -6 1 0 105.99 9.10 -6 1 0 95.59 11.00 -6 1 0 107.99 10.20 -6 1 0 81.29 8.50 5 -1 0 145.09 11.70 5 -1 0 161.48 12.20 -5 1 0 147.19 10.40 -5 1 0 158.78 12.20 -5 1 0 139.29 10.80 -5 1 0 140.79 11.60 4 -1 0 626.64 35.40 4 -1 0 570.24 32.90 -4 1 0 575.24 30.30 -4 1 0 513.95 32.50 -4 1 0 543.95 34.40 -4 1 0 527.25 32.90 -4 1 0 579.44 35.30 3 -1 0 7.80 2.60 3 -1 0 4.00 2.40 -3 1 0 6.00 2.30 -3 1 0 5.60 1.70 -3 1 0 5.30 1.80 -3 1 0 3.10 2.30 -3 1 0 3.30 2.20 2 -1 0 125.49 8.40 2 -1 0 140.39 9.00 -2 1 0 114.49 8.20 -2 1 0 120.39 8.00 -2 1 0 140.09 9.00 -2 1 0 130.19 7.50 -2 1 0 123.79 8.60 1 -1 0 -2.50 1.10 1 -1 0 -2.40 1.10 -1 1 0 -2.80 1.00 -1 1 0 -3.20 1.00 -1 1 0 -1.90 0.70 0 1 0 200.18 12.30 -1 -1 0 748.93 37.60 -1 -1 0 691.23 43.80 -1 -1 0 685.53 41.60 -1 -1 0 705.33 39.10 1 1 0 668.53 37.20 -2 -1 0 245.68 15.50 -2 -1 0 261.87 14.10 -2 -1 0 253.77 14.60 2 1 0 273.17 15.90 -3 -1 0 744.13 37.80 -3 -1 0 670.23 39.80 -3 -1 0 720.13 41.70 -3 -1 0 708.13 42.40 3 1 0 753.52 42.50 -4 -1 0 726.43 41.10 -4 -1 0 664.53 41.70 -4 -1 0 721.93 37.20 -4 -1 0 656.63 39.00 -4 -1 0 650.23 43.50 4 1 0 725.93 41.80 4 1 0 739.83 39.30 -5 -1 0 368.26 20.90 -5 -1 0 393.06 25.10 -5 -1 0 332.07 21.50 -5 -1 0 374.26 23.10 -5 -1 0 342.77 23.50 5 1 0 374.56 21.90 5 1 0 380.96 23.60 -6 -1 0 422.36 27.60 -6 -1 0 407.46 23.70 -6 -1 0 356.16 26.30 -6 -1 0 401.36 25.80 6 1 0 406.26 26.40 6 1 0 417.96 23.70 6 1 0 411.16 24.70 -7 -1 0 182.38 14.90 -7 -1 0 161.78 13.30 -7 -1 0 161.58 14.00 7 1 0 173.68 14.60 7 1 0 186.88 14.80 7 1 0 160.38 12.90 7 1 0 165.48 13.20 -8 -1 0 146.19 13.60 -8 -1 0 143.69 13.80 8 1 0 134.99 14.50 8 1 0 147.89 13.50 -9 -1 0 101.19 13.10 -9 -1 0 102.29 13.30 9 1 0 100.79 12.80 9 1 0 89.19 13.70 8 -2 0 87.19 11.70 8 -2 0 76.79 13.80 -8 2 0 86.79 15.30 7 -2 0 472.65 31.30 7 -2 0 476.35 32.50 7 -2 0 463.35 32.70 -7 2 0 462.85 27.90 -7 2 0 489.25 33.40 6 -2 0 451.75 30.70 6 -2 0 478.25 29.80 -6 2 0 454.85 26.40 -6 2 0 444.56 30.30 5 -2 0 493.05 30.60 5 -2 0 502.25 32.30 -5 2 0 495.45 27.50 -5 2 0 485.45 31.80 4 -2 0 1202.58 66.09 4 -2 0 1185.78 70.79 -4 2 0 1104.29 68.99 -4 2 0 1172.88 60.79 3 -2 0 2280.37 123.79 3 -2 0 2308.07 137.39 -3 2 0 2121.99 122.89 -3 2 0 2103.79 132.19 -3 2 0 2264.47 118.49 2 -2 0 2984.00 170.38 2 -2 0 3019.50 183.28 2 -2 0 3027.30 171.28 -2 2 0 3034.70 156.48 -2 2 0 2909.81 178.38 -2 2 0 2891.01 169.48 1 -2 0 4976.70 272.07 1 -2 0 5125.39 294.37 -1 2 0 4245.68 250.97 -1 2 0 5001.20 286.27 -1 2 0 5052.99 272.47 0 -2 0 5878.41 372.46 0 -2 0 5651.83 411.26 0 -2 0 6094.39 358.86 0 2 0 5491.35 347.97 0 2 0 5640.94 388.16 -1 -2 0 1181.68 71.49 -1 -2 0 1127.49 87.49 -1 -2 0 1173.18 75.19 1 2 0 1198.08 64.79 1 2 0 1331.27 73.39 -2 -2 0 1511.75 99.19 -2 -2 0 1629.24 117.79 -2 -2 0 1716.83 100.49 -2 -2 0 1566.14 91.99 2 2 0 1510.65 119.89 -3 -2 0 2480.85 141.89 -3 -2 0 2259.97 148.79 -3 -2 0 2519.25 128.79 -3 -2 0 2344.27 132.59 3 2 0 2388.16 128.49 -4 -2 0 1288.17 65.49 -4 -2 0 1136.29 85.49 -4 -2 0 1313.57 72.49 4 2 0 1291.17 65.39 4 2 0 1219.68 73.89 -5 -2 0 794.82 49.99 -5 -2 0 930.31 53.19 -5 -2 0 929.21 48.10 5 2 0 934.11 50.39 5 2 0 905.11 54.19 5 2 0 926.11 48.00 -6 -2 0 1001.80 65.09 -6 -2 0 1076.69 55.59 -6 -2 0 1077.69 61.59 -6 -2 0 937.01 57.99 6 2 0 1074.99 58.39 6 2 0 1092.99 55.59 6 2 0 1035.20 62.69 -7 -2 0 120.49 10.90 -7 -2 0 103.69 11.60 -7 -2 0 135.99 13.30 7 2 0 117.09 10.80 7 2 0 104.49 11.50 7 2 0 103.49 9.50 -8 -2 0 160.88 12.80 -8 -2 0 167.18 16.00 -8 -2 0 152.38 15.00 8 2 0 151.58 12.60 8 2 0 139.89 14.80 -9 -2 0 115.69 13.90 -9 -2 0 124.29 14.60 9 2 0 94.49 14.10 9 2 0 126.59 13.80 -10 -2 0 14.70 6.20 -10 -2 0 14.30 7.90 10 2 0 14.70 6.30 8 -3 0 23.90 7.90 8 -3 0 17.10 9.60 -8 3 0 26.50 11.00 7 -3 0 26.40 8.40 7 -3 0 26.50 8.80 7 -3 0 25.50 7.30 -7 3 0 32.10 8.20 6 -3 0 13.60 6.70 6 -3 0 6.60 6.70 -6 3 0 21.30 7.40 -6 3 0 16.10 4.40 5 -3 0 87.59 11.30 5 -3 0 93.59 10.80 -5 3 0 102.59 11.50 -5 3 0 100.79 8.30 4 -3 0 -1.20 2.90 4 -3 0 -1.20 2.20 4 -3 0 -2.10 3.60 -4 3 0 3.80 3.40 -4 3 0 1.60 2.20 3 -3 0 220.78 13.90 3 -3 0 223.48 15.70 3 -3 0 218.48 15.00 -3 3 0 208.68 15.30 -3 3 0 211.08 12.70 2 -3 0 6.20 1.90 2 -3 0 -0.50 1.90 2 -3 0 -0.80 2.50 -2 3 0 1.50 1.40 -2 3 0 2.30 2.70 1 -3 0 27.40 2.30 1 -3 0 17.00 3.00 1 -3 0 19.10 4.00 -1 3 0 20.70 2.70 -1 3 0 22.40 3.20 0 -3 0 1105.69 64.89 0 -3 0 1137.19 66.29 0 -3 0 1114.59 69.19 0 3 0 1263.97 61.19 0 3 0 1037.00 68.19 -1 -3 0 97.79 6.20 -1 -3 0 98.19 6.60 -1 -3 0 92.79 7.40 1 3 0 99.69 6.80 1 3 0 95.29 6.00 -2 -3 0 8.80 1.60 -2 -3 0 8.70 2.50 -2 -3 0 8.70 2.10 2 3 0 8.20 1.80 -3 -3 0 1027.90 58.49 -3 -3 0 950.10 50.09 -3 -3 0 968.00 53.69 -3 -3 0 926.71 55.39 3 3 0 932.11 49.99 -4 -3 0 974.30 54.09 -4 -3 0 874.81 51.79 -4 -3 0 892.71 57.39 -4 -3 0 945.91 48.70 4 3 0 928.41 48.60 -5 -3 0 476.95 29.10 -5 -3 0 520.35 29.00 -5 -3 0 550.34 32.40 5 3 0 540.25 29.40 5 3 0 528.35 29.00 -6 -3 0 976.90 48.90 -6 -3 0 816.32 49.99 -6 -3 0 971.00 54.09 6 3 0 966.40 48.80 6 3 0 914.31 50.29 6 3 0 773.72 54.99 -7 -3 0 178.88 15.30 -7 -3 0 188.98 12.90 -7 -3 0 166.08 16.40 7 3 0 183.78 12.90 7 3 0 145.99 14.80 -8 -3 0 188.68 15.40 -8 -3 0 185.78 15.70 -8 -3 0 206.68 17.80 8 3 0 190.88 15.40 8 3 0 148.09 16.30 -9 -3 0 265.07 20.30 -9 -3 0 280.57 22.60 9 3 0 268.67 19.30 -10 -3 0 139.69 15.10 -10 -3 0 130.09 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13 0.32 0.00 2 -6 13 0.85 0.00 3 -6 13 -2.05 0.00 -6 -5 13 -0.23 0.00 -5 -5 13 -1.68 0.00 -4 -5 13 1.87 0.00 -3 -5 13 0.47 0.00 -2 -5 13 -0.25 0.00 -1 -5 13 0.28 0.00 0 -5 13 -0.01 0.00 1 -5 13 0.30 0.00 2 -5 13 -0.17 0.00 3 -5 13 -0.96 0.00 4 -5 13 1.19 0.00 -6 -4 13 -0.04 0.00 -5 -4 13 -1.31 0.00 -4 -4 13 2.11 0.00 -3 -4 13 1.21 0.00 -2 -4 13 -1.37 0.00 -1 -4 13 0.33 0.00 0 -4 13 0.09 0.00 1 -4 13 -0.31 0.00 2 -4 13 0.06 0.00 3 -4 13 0.03 0.00 4 -4 13 0.10 0.00 5 -4 13 0.04 0.00 -6 -3 13 0.29 0.00 -5 -3 13 -0.30 0.00 -4 -3 13 0.91 0.00 -3 -3 13 1.69 0.00 -2 -3 13 -2.37 0.00 -1 -3 13 1.10 0.00 0 -3 13 -0.65 0.00 1 -3 13 -0.20 0.00 2 -3 13 0.97 0.00 3 -3 13 -0.11 0.00 4 -3 13 -0.50 0.00 5 -3 13 0.60 0.00 -6 -2 13 0.78 0.00 -5 -2 13 -0.09 0.00 -4 -2 13 -0.38 0.00 -3 -2 13 1.71 0.00 -2 -2 13 -2.05 0.00 -1 -2 13 1.42 0.00 0 -2 13 -1.36 0.00 1 -2 13 0.70 0.00 2 -2 13 0.97 0.00 3 -2 13 -0.41 0.00 4 -2 13 -0.66 0.00 5 -2 13 0.52 0.00 6 -2 13 -0.20 0.00 -6 -1 13 0.85 0.00 -5 -1 13 -0.57 0.00 -4 -1 13 -0.53 0.00 -3 -1 13 1.24 0.00 -2 -1 13 -0.69 0.00 -1 -1 13 0.68 0.00 0 -1 13 -1.20 0.00 1 -1 13 1.05 0.00 2 -1 13 0.41 0.00 3 -1 13 -0.18 0.00 4 -1 13 -1.03 0.00 5 -1 13 0.42 0.00 6 -1 13 0.30 0.00 -5 0 13 -0.52 0.00 -4 0 13 -0.11 0.00 -3 0 13 0.65 0.00 -2 0 13 0.39 0.00 -1 0 13 -0.27 0.00 0 0 13 -0.66 0.00 1 0 13 0.57 0.00 2 0 13 0.53 0.00 3 0 13 -0.17 0.00 4 0 13 -1.30 0.00 5 0 13 0.62 0.00 6 0 13 0.63 0.00 7 0 13 -0.47 0.00 -5 1 13 0.06 0.00 -4 1 13 -0.06 0.00 -3 1 13 0.28 0.00 -2 1 13 0.67 0.00 -1 1 13 -0.60 0.00 0 1 13 -0.62 0.00 1 1 13 0.47 0.00 2 1 13 0.97 0.00 3 1 13 -0.78 0.00 4 1 13 -0.90 0.00 5 1 13 0.62 0.00 6 1 13 0.67 0.00 7 1 13 -0.44 0.00 -5 2 13 0.21 0.00 -4 2 13 -0.25 0.00 -3 2 13 0.24 0.00 -2 2 13 0.57 0.00 -1 2 13 -0.46 0.00 0 2 13 -0.98 0.00 1 2 13 1.16 0.00 2 2 13 0.61 0.00 3 2 13 -1.19 0.00 4 2 13 -0.31 0.00 5 2 13 0.37 0.00 6 2 13 0.57 0.00 7 2 13 -0.20 0.00 -4 3 13 -0.24 0.00 -3 3 13 0.41 0.00 -2 3 13 0.46 0.00 -1 3 13 -0.43 0.00 0 3 13 -1.08 0.00 1 3 13 1.64 0.00 2 3 13 -0.21 0.00 3 3 13 -0.94 0.00 4 3 13 -0.09 0.00 5 3 13 0.35 0.00 6 3 13 0.35 0.00 7 3 13 0.24 0.00 -4 4 13 -0.05 0.00 -3 4 13 0.44 0.00 -2 4 13 0.43 0.00 -1 4 13 -0.76 0.00 0 4 13 -0.62 0.00 1 4 13 1.21 0.00 2 4 13 -0.39 0.00 3 4 13 -0.56 0.00 4 4 13 -0.05 0.00 5 4 13 0.52 0.00 6 4 13 0.12 0.00 7 4 13 0.53 0.00 -3 5 13 0.14 0.00 -2 5 13 0.51 0.00 -1 5 13 -1.07 0.00 0 5 13 -0.04 0.00 1 5 13 0.51 0.00 2 5 13 0.01 0.00 3 5 13 -0.36 0.00 4 5 13 0.01 0.00 5 5 13 0.51 0.00 6 5 13 0.12 0.00 7 5 13 0.28 0.00 -2 6 13 0.54 0.00 -1 6 13 -0.87 0.00 0 6 13 0.09 0.00 1 6 13 0.35 0.00 2 6 13 0.10 0.00 3 6 13 -0.09 0.00 4 6 13 -0.10 0.00 5 6 13 0.40 0.00 6 6 13 0.18 0.00 7 6 13 -0.23 0.00 -1 7 13 -0.35 0.00 0 7 13 -0.17 0.00 1 7 13 0.46 0.00 2 7 13 -0.11 0.00 3 7 13 0.11 0.00 4 7 13 -0.21 0.00 5 7 13 0.30 0.00 6 7 13 0.04 0.00 1 8 13 0.29 0.00 2 8 13 -0.08 0.00 3 8 13 -0.02 0.00 4 8 13 0.00 0.00 5 8 13 0.03 0.00 -3 -7 14 -0.58 0.00 -2 -7 14 -0.95 0.00 -1 -7 14 0.66 0.00 0 -7 14 0.12 0.00 -4 -6 14 0.29 0.00 -3 -6 14 -0.61 0.00 -2 -6 14 -0.63 0.00 -1 -6 14 0.85 0.00 0 -6 14 0.16 0.00 1 -6 14 0.19 0.00 2 -6 14 1.24 0.00 -5 -5 14 -2.07 0.00 -4 -5 14 0.92 0.00 -3 -5 14 -0.30 0.00 -2 -5 14 -0.06 0.00 -1 -5 14 0.67 0.00 0 -5 14 0.49 0.00 1 -5 14 0.20 0.00 2 -5 14 0.13 0.00 3 -5 14 -0.93 0.00 -5 -4 14 -2.13 0.00 -4 -4 14 1.47 0.00 -2 -4 14 -0.01 0.00 -1 -4 14 0.71 0.00 0 -4 14 0.45 0.00 1 -4 14 -0.62 0.00 2 -4 14 0.04 0.00 3 -4 14 -0.17 0.00 4 -4 14 -0.33 0.00 -5 -3 14 -0.96 0.00 -4 -3 14 0.97 0.00 -3 -3 14 0.26 0.00 -2 -3 14 -0.30 0.00 -1 -3 14 1.16 0.00 0 -3 14 -0.43 0.00 1 -3 14 -0.89 0.00 2 -3 14 0.77 0.00 3 -3 14 -0.10 0.00 4 -3 14 -0.27 0.00 5 -3 14 0.65 0.00 -5 -2 14 -0.18 0.00 -4 -2 14 0.00 0.00 -3 -2 14 0.10 0.00 -2 -2 14 -0.07 0.00 -1 -2 14 1.32 0.00 0 -2 14 -1.27 0.00 1 -2 14 -0.22 0.00 2 -2 14 0.93 0.00 3 -2 14 0.04 0.00 4 -2 14 -0.31 0.00 5 -2 14 0.09 0.00 -5 -1 14 -0.38 0.00 -4 -1 14 -0.32 0.00 -3 -1 14 -0.11 0.00 -2 -1 14 0.63 0.00 -1 -1 14 0.89 0.00 0 -1 14 -1.23 0.00 1 -1 14 0.13 0.00 2 -1 14 0.64 0.00 3 -1 14 0.49 0.00 4 -1 14 -0.98 0.00 5 -1 14 -0.20 0.00 6 -1 14 0.76 0.00 -5 0 14 -0.54 0.00 -4 0 14 -0.02 0.00 -3 0 14 -0.14 0.00 -2 0 14 1.00 0.00 -1 0 14 0.34 0.00 0 0 14 -0.85 0.00 1 0 14 -0.26 0.00 2 0 14 0.87 0.00 3 0 14 0.49 0.00 4 0 14 -1.49 0.00 5 0 14 -0.02 0.00 6 0 14 1.21 0.00 -4 1 14 0.25 0.00 -3 1 14 -0.10 0.00 -2 1 14 0.83 0.00 -1 1 14 0.09 0.00 0 1 14 -0.91 0.00 1 1 14 -0.30 0.00 2 1 14 1.31 0.00 3 1 14 -0.09 0.00 4 1 14 -1.16 0.00 5 1 14 -0.05 0.00 6 1 14 1.36 0.00 -4 2 14 0.27 0.00 -3 2 14 -0.08 0.00 -2 2 14 0.51 0.00 -1 2 14 0.05 0.00 0 2 14 -1.20 0.00 1 2 14 0.46 0.00 2 2 14 1.02 0.00 3 2 14 -0.41 0.00 4 2 14 -0.60 0.00 5 2 14 -0.34 0.00 6 2 14 1.22 0.00 7 2 14 -0.54 0.00 -3 3 14 0.03 0.00 -2 3 14 0.39 0.00 -1 3 14 -0.09 0.00 0 3 14 -1.13 0.00 1 3 14 1.04 0.00 2 3 14 0.32 0.00 3 3 14 -0.24 0.00 4 3 14 -0.47 0.00 5 3 14 -0.37 0.00 6 3 14 0.80 0.00 7 3 14 -0.10 0.00 -3 4 14 0.18 0.00 -2 4 14 0.45 0.00 -1 4 14 -0.50 0.00 0 4 14 -0.57 0.00 1 4 14 0.73 0.00 2 4 14 0.12 0.00 3 4 14 -0.14 0.00 4 4 14 -0.44 0.00 5 4 14 -0.16 0.00 6 4 14 0.40 0.00 -2 5 14 0.46 0.00 -1 5 14 -0.88 0.00 0 5 14 0.03 0.00 1 5 14 0.16 0.00 2 5 14 0.33 0.00 3 5 14 -0.17 0.00 4 5 14 -0.25 0.00 5 5 14 -0.10 0.00 6 5 14 0.36 0.00 -1 6 14 -0.73 0.00 0 6 14 0.19 0.00 1 6 14 0.08 0.00 2 6 14 0.23 0.00 3 6 14 0.03 0.00 4 6 14 -0.21 0.00 5 6 14 -0.14 0.00 6 6 14 0.48 0.00 1 7 14 0.20 0.00 2 7 14 -0.04 0.00 3 7 14 0.29 0.00 4 7 14 -0.34 0.00 5 7 14 -0.07 0.00 -2 -6 15 -0.85 0.00 -1 -6 15 -0.01 0.00 0 -6 15 0.31 0.00 1 -6 15 -0.04 0.00 -3 -5 15 -1.29 0.00 -2 -5 15 -0.03 0.00 -1 -5 15 0.19 0.00 0 -5 15 0.70 0.00 1 -5 15 0.26 0.00 2 -5 15 0.38 0.00 -1 -4 15 0.54 0.00 0 -4 15 0.82 0.00 1 -4 15 -0.33 0.00 2 -4 15 0.02 0.00 3 -4 15 -0.24 0.00 -4 -3 15 0.76 0.00 -3 -3 15 -2.06 0.00 -2 -3 15 1.22 0.00 -1 -3 15 1.01 0.00 0 -3 15 0.15 0.00 1 -3 15 -0.80 0.00 2 -3 15 0.22 0.00 3 -3 15 -0.30 0.00 4 -3 15 0.25 0.00 -4 -2 15 0.22 0.00 -3 -2 15 -2.06 0.00 -2 -2 15 1.34 0.00 -1 -2 15 1.22 0.00 0 -2 15 -0.54 0.00 1 -2 15 -0.60 0.00 2 -2 15 0.23 0.00 3 -2 15 0.18 0.00 4 -2 15 0.43 0.00 5 -2 15 -0.51 0.00 -4 -1 15 -0.17 0.00 -3 -1 15 -1.67 0.00 -2 -1 15 1.29 0.00 -1 -1 15 1.14 0.00 0 -1 15 -0.53 0.00 1 -1 15 -0.56 0.00 2 -1 15 0.16 0.00 3 -1 15 0.95 0.00 4 -1 15 -0.38 0.00 5 -1 15 -0.83 0.00 -4 0 15 -0.07 0.00 -3 0 15 -0.96 0.00 -2 0 15 1.02 0.00 -1 0 15 0.98 0.00 0 0 15 -0.25 0.00 1 0 15 -1.02 0.00 2 0 15 0.50 0.00 3 0 15 1.10 0.00 4 0 15 -1.18 0.00 5 0 15 -0.66 0.00 -4 1 15 0.25 0.00 -3 1 15 -0.37 0.00 -2 1 15 0.62 0.00 -1 1 15 0.75 0.00 0 1 15 -0.32 0.00 1 1 15 -1.17 0.00 2 1 15 0.82 0.00 3 1 15 0.71 0.00 4 1 15 -1.09 0.00 5 1 15 -0.55 0.00 6 1 15 1.46 0.00 -3 2 15 -0.08 0.00 -2 2 15 0.23 0.00 -1 2 15 0.45 0.00 0 2 15 -0.55 0.00 1 2 15 -0.63 0.00 2 2 15 0.58 0.00 3 2 15 0.59 0.00 4 2 15 -0.60 0.00 5 2 15 -0.64 0.00 6 2 15 1.31 0.00 -2 3 15 0.02 0.00 -1 3 15 0.19 0.00 0 3 15 -0.51 0.00 1 3 15 -0.14 0.00 2 3 15 0.14 0.00 3 3 15 0.76 0.00 4 3 15 -0.44 0.00 5 3 15 -0.58 0.00 6 3 15 0.74 0.00 -2 4 15 0.09 0.00 -1 4 15 -0.15 0.00 0 4 15 -0.14 0.00 1 4 15 -0.21 0.00 2 4 15 0.15 0.00 3 4 15 0.65 0.00 4 4 15 -0.37 0.00 5 4 15 -0.39 0.00 6 4 15 0.19 0.00 -1 5 15 -0.51 0.00 0 5 15 0.19 0.00 1 5 15 -0.38 0.00 2 5 15 0.34 0.00 3 5 15 0.31 0.00 4 5 15 -0.10 0.00 5 5 15 -0.36 0.00 1 6 15 -0.14 0.00 2 6 15 0.19 0.00 3 6 15 0.24 0.00 4 6 15 0.06 0.00 -1 -5 16 -0.40 0.00 0 -5 16 0.20 0.00 -2 -4 16 0.57 0.00 -1 -4 16 0.00 0.00 0 -4 16 0.59 0.00 1 -4 16 0.16 0.00 2 -4 16 0.06 0.00 -3 -3 16 -2.93 0.00 -2 -3 16 1.02 0.00 -1 -3 16 0.45 0.00 0 -3 16 0.53 0.00 1 -3 16 -0.18 0.00 2 -3 16 -0.15 0.00 3 -3 16 -0.68 0.00 -3 -2 16 -2.70 0.00 -2 -2 16 0.95 0.00 -1 -2 16 0.67 0.00 0 -2 16 0.38 0.00 1 -2 16 -0.41 0.00 2 -2 16 -0.35 0.00 3 -2 16 -0.15 0.00 -3 -1 16 -1.94 0.00 -2 -1 16 0.49 0.00 -1 -1 16 0.79 0.00 0 -1 16 0.60 0.00 1 -1 16 -0.76 0.00 2 -1 16 -0.31 0.00 3 -1 16 0.79 0.00 4 -1 16 0.30 0.00 -3 0 16 -1.01 0.00 -2 0 16 0.07 0.00 -1 0 16 0.90 0.00 0 0 16 0.89 0.00 1 0 16 -1.26 0.00 2 0 16 0.02 0.00 3 0 16 1.17 0.00 4 0 16 -0.65 0.00 -2 1 16 -0.06 0.00 -1 1 16 0.77 0.00 0 1 16 0.84 0.00 1 1 16 -1.44 0.00 2 1 16 0.15 0.00 3 1 16 0.96 0.00 4 1 16 -0.87 0.00 5 1 16 -0.53 0.00 -2 2 16 -0.17 0.00 -1 2 16 0.47 0.00 0 2 16 0.59 0.00 1 2 16 -1.16 0.00 2 2 16 -0.17 0.00 3 2 16 0.87 0.00 4 2 16 -0.53 0.00 5 2 16 -0.39 0.00 -1 3 16 0.31 0.00 0 3 16 0.40 0.00 1 3 16 -0.87 0.00 2 3 16 -0.44 0.00 3 3 16 0.99 0.00 4 3 16 -0.26 0.00 5 3 16 -0.19 0.00 0 4 16 0.32 0.00 1 4 16 -0.81 0.00 2 4 16 -0.28 0.00 3 4 16 0.83 0.00 4 4 16 -0.09 0.00 1 5 16 -0.67 0.00 2 5 16 0.02 0.00 3 5 16 0.42 0.00 -1 -3 17 -0.17 0.00 0 -3 17 0.36 0.00 1 -3 17 0.25 0.00 -1 -2 17 -0.19 0.00 0 -2 17 0.71 0.00 1 -2 17 -0.15 0.00 2 -2 17 -0.40 0.00 -1 -1 17 -0.09 0.00 0 -1 17 1.09 0.00 1 -1 17 -0.67 0.00 2 -1 17 -0.30 0.00 3 -1 17 0.29 0.00 -1 0 17 0.16 0.00 0 0 17 1.30 0.00 1 0 17 -1.00 0.00 2 0 17 0.00 0.00 3 0 17 0.82 0.00 -1 1 17 0.24 0.00 0 1 17 1.25 0.00 1 1 17 -1.01 0.00 2 1 17 0.03 0.00 3 1 17 0.73 0.00 0 2 17 1.04 0.00 1 2 17 -0.84 0.00 2 2 17 -0.29 0.00 3 2 17 0.49 0.00 1 3 17 -0.72 0.00 2 3 17 -0.56 0.00 3 3 17 0.42 0.00 0 0 1 36.15 0.00 -4 -8 12 -1.21 0.00 -2 -8 12 0.25 0.00 -1 -8 12 0.46 0.00 -3 -4 14 0.09 0.00 -3 -4 15 -1.82 0.00 -2 -4 15 0.83 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 190619) # 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 1.000 120 43 ' ' # 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 0 0 1 1.547 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL HgClO42_O-NPE_a.res in P-1 CELL 7.7679 9.3962 13.2250 89.23 84.71 69.45 SPGR P-1 # Solvent Accessible Volume = 121 # Electrons Found in S.A.V. = 43 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.724 0.969 0.113 ! 5.65 eA-3 C102 0.520 0.028 0.049 ! 4.02 eA-3 Q103 0.969 0.750 0.486 ! 3.64 eA-3 Q104 1.001 0.816 0.421 ! 2.57 eA-3 Q105 0.063 0.657 0.423 ! 2.49 eA-3 Q106 0.942 0.671 0.435 ! 2.35 eA-3 Q107 0.998 0.705 0.378 ! 2.18 eA-3 Q108 0.286 0.957 0.077 ! 2.02 eA-3 Q109 0.910 0.839 0.432 ! 1.83 eA-3 Q110 0.793 0.039 0.459 ! 1.82 eA-3 Q111 0.027 0.336 0.501 ! 1.66 eA-3 Q112 0.947 0.220 0.278 ! 1.57 eA-3 Q113 1.001 0.825 0.346 ! 1.53 eA-3 Q114 0.090 0.680 0.360 ! 1.40 eA-3 Q115 0.941 0.647 0.356 ! 1.19 eA-3 Q116 0.939 0.688 0.187 ! 1.17 eA-3 Q117 0.155 0.419 0.410 ! 1.13 eA-3 Q118 0.971 0.753 0.298 ! 1.08 eA-3 Q119 0.025 0.903 0.437 ! 1.04 eA-3 Q120 0.319 0.319 0.351 ! 1.00 eA-3 Q121 0.975 0.157 0.502 ! 1.00 eA-3 Q122 0.875 0.950 0.322 ! 1.00 eA-3 Q123 0.903 0.343 0.503 ! 0.99 eA-3 Q124 0.154 0.361 0.454 ! 0.97 eA-3 Q125 0.025 0.288 0.432 ! 0.94 eA-3 Q126 0.756 0.406 0.471 ! 0.84 eA-3 C127 0.412 0.026 0.106 ! 0.82 eA-3 Q128 0.192 0.718 0.311 ! 0.80 eA-3 Q129 0.995 0.089 0.486 ! 0.80 eA-3 Q130 0.317 0.316 0.477 ! 0.80 eA-3 Q131 0.260 0.503 0.312 ! 0.75 eA-3 Q132 0.467 0.239 0.269 ! 0.73 eA-3 Q133 0.974 0.099 0.409 ! 0.72 eA-3 Q134 1.001 0.157 0.338 ! 0.72 eA-3 Q135 0.633 0.025 0.224 ! 0.71 eA-3 Q136 0.316 0.167 0.405 ! 0.71 eA-3 Q137 0.474 0.024 0.132 ! 0.70 eA-3 Q138 0.030 0.659 0.236 ! 0.70 eA-3 Q139 0.752 1.009 0.232 ! 0.70 eA-3 Q140 0.307 0.374 0.434 ! 0.69 eA-3 Q141 0.874 0.941 0.244 ! 0.69 eA-3 Q142 0.907 0.466 0.478 ! 0.68 eA-3 Q143 0.906 0.162-0.002 ! 0.68 eA-3 Q144 0.994 0.982 0.470 ! 0.67 eA-3 Q145 0.783 0.941 0.378 ! 0.67 eA-3 Q146 0.210 0.284 0.264 ! 0.67 eA-3 Q147 0.445 0.213 0.402 ! 0.66 eA-3 Q148 0.842 0.127 0.393 ! 0.66 eA-3 Q149 0.478 0.297 0.297 ! 0.66 eA-3 Q150 0.340 0.680 0.439 ! 0.66 eA-3 Q151 0.906 0.749 0.128 ! 0.66 eA-3 Q152 0.840 0.522 0.453 ! 0.64 eA-3 Q153 0.878 0.938 0.425 ! 0.64 eA-3 Q154 0.873 0.263 0.233 ! 0.64 eA-3 Q155 0.717 0.062 0.169 ! 0.64 eA-3 Q156 0.529 0.811 0.365 ! 0.63 eA-3 Q157 0.044 0.404 0.044 ! 0.63 eA-3 Q158 0.088 0.159 0.391 ! 0.62 eA-3 Q159 0.753 0.479 0.439 ! 0.62 eA-3 Q160 0.629 0.619 0.407 ! 0.62 eA-3 Q161 0.654 1.011 0.290 ! 0.62 eA-3 Q162 0.650 0.098 0.229 ! 0.61 eA-3 Q163 0.962 0.768 0.234 ! 0.60 eA-3 Q164 0.905 0.470 0.408 ! 0.60 eA-3 Q165 0.812 0.638 0.454 ! 0.59 eA-3 Q166 0.756 0.842 0.345 ! 0.59 eA-3 Q167 0.809 0.374 0.410 ! 0.59 eA-3 Q168 0.348 0.624 0.488 ! 0.59 eA-3 Q169 0.934 0.967 0.284 ! 0.59 eA-3 Q170 0.155 0.134 0.474 ! 0.58 eA-3 Q171 0.370 0.075 0.175 ! 0.58 eA-3 Q172 0.527 0.688 0.059 ! 0.57 eA-3 Q173 0.400 0.554 0.131 ! 0.57 eA-3 Q174 0.539 0.061 0.288 ! 0.57 eA-3 Q175 0.625 0.712 0.408 ! 0.56 eA-3 Q176 0.776 0.706 0.450 ! 0.56 eA-3 Q177 0.842 0.701 0.158 ! 0.55 eA-3 Q178 0.091 0.968 0.407 ! 0.55 eA-3 Q179 0.848 0.137 0.058 ! 0.55 eA-3 Q180 0.376 0.355 0.433 ! 0.54 eA-3 Q181 0.369 0.962 0.312 ! 0.54 eA-3 Q182 0.914 0.590 0.421 ! 0.54 eA-3 Q183 0.810 0.275 0.297 ! 0.54 eA-3 Q184 0.459 0.048 0.218 ! 0.53 eA-3 Q185 0.720 0.788 0.159 ! 0.53 eA-3 Q186 0.996 0.209 0.207 ! 0.53 eA-3 Q187 0.375 0.131 0.333 ! 0.53 eA-3 Q188 0.616 0.554 0.370 ! 0.53 eA-3 Q189 0.343 0.966 0.157 ! 0.53 eA-3 Q190 0.781 0.023 0.330 ! 0.52 eA-3 Q191 0.836 0.765 0.206 ! 0.52 eA-3 Q192 0.996 0.277 0.234 ! 0.52 eA-3 Q193 0.091 0.074 0.358 ! 0.51 eA-3 Q194 0.964 0.993 0.390 ! 0.51 eA-3 Q195 0.530 0.760 0.176 ! 0.51 eA-3 Q196 0.591 0.636 0.293 ! 0.51 eA-3 Q197 0.504 0.833 0.153 ! 0.51 eA-3 Q198 0.992 0.230 0.388 ! 0.51 eA-3 Q199 0.471 0.254 0.354 ! 0.51 eA-3 ) ; _shelx_fab_checksum 90949 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.01399(4) 0.26377(3) 0.57354(2) 0.03636(10) Uani 1 1 d . U . . . C13L C 0.2040(10) 0.3679(9) 0.7327(6) 0.0421(15) Uani 1 1 d . U . . . H13 H 0.083958 0.441940 0.746171 0.051 Uiso 1 1 calc R U . . . C14L C 0.3447(10) 0.3766(9) 0.7844(6) 0.0422(15) Uani 1 1 d . U . . . H14 H 0.322453 0.455297 0.833638 0.051 Uiso 1 1 calc R U . . . N12L N 0.2317(8) 0.2567(7) 0.6632(4) 0.0344(12) Uani 1 1 d . U . . . C11L C 0.3980(9) 0.1507(8) 0.6461(6) 0.0382(14) Uani 1 1 d . U . . . H11 H 0.415546 0.070464 0.598835 0.046 Uiso 1 1 calc R U . . . C10L C 0.5463(10) 0.1538(8) 0.6951(6) 0.0388(14) Uani 1 1 d . U . . . H10 H 0.664632 0.077428 0.681441 0.047 Uiso 1 1 calc R U . . . C9L C 0.5187(9) 0.2702(8) 0.7644(6) 0.0376(14) Uani 1 1 d . U . . . O8L O 0.8386(7) 0.2193(8) 0.7781(5) 0.0566(16) Uani 1 1 d . U . . . C7L C 0.6826(10) 0.2789(10) 0.8122(6) 0.0438(15) Uani 1 1 d . U . . . O6L O 0.6293(7) 0.3673(7) 0.8977(4) 0.0501(13) Uani 1 1 d . U . . . C5L C 0.8042(10) 0.5244(10) 0.9201(6) 0.0460(16) Uani 1 1 d . U . . . H5L H 0.731847 0.594584 0.874667 0.055 Uiso 1 1 calc R U . . . C4L C 0.7728(10) 0.3945(10) 0.9431(6) 0.0461(15) Uani 1 1 d . U . . . O4A O -0.4101(13) 0.5759(11) 0.6862(8) 0.099(3) Uani 1 1 d . U . . . O1E O -0.2048(7) 0.0371(6) 0.4727(4) 0.0454(12) Uani 1 1 d . U . . . C3L C 0.8704(12) 0.2877(11) 1.0114(7) 0.0543(18) Uani 1 1 d . U . . . H3L H 0.842409 0.198501 1.026141 0.065 Uiso 1 1 calc R U . . . C3E C -0.1128(14) 0.1430(11) 0.3246(7) 0.060(2) Uani 1 1 d . U . . . H3EA H -0.084230 0.040665 0.296149 0.091 Uiso 1 1 calc R U . . . H3EB H -0.001711 0.170390 0.316815 0.091 Uiso 1 1 calc R U . . . H3EC H -0.209956 0.215945 0.288541 0.091 Uiso 1 1 calc R U . . . O3A O -0.3832(16) 0.7513(14) 0.5676(8) 0.123(3) Uani 1 1 d . U . . . C2L C 1.0076(12) 0.3162(11) 1.0563(7) 0.0538(18) Uani 1 1 d . U . . . H2L H 1.074333 0.245939 1.103417 0.065 Uiso 1 1 calc R U . . . O2A O -0.1306(10) 0.5873(9) 0.6339(9) 0.103(3) Uani 1 1 d . U . . . C1L C 1.0518(10) 0.4460(9) 1.0345(6) 0.0436(16) Uani 1 1 d . U . . . Cl1A Cl -0.3178(2) 0.6743(2) 0.65264(16) 0.0445(4) Uani 1 1 d . U . . . O1A O -0.3333(17) 0.7808(11) 0.7297(8) 0.120(3) Uani 1 1 d . U . . . C1E C -0.1765(9) 0.1462(8) 0.4324(6) 0.0384(14) Uani 1 1 d . U . . . C2E C -0.2104(10) 0.2886(8) 0.4916(6) 0.0398(15) Uani 1 1 d . U . . . H2E1 H -0.323716 0.310693 0.538703 0.048 Uiso 1 1 calc R U . . . H2E2 H -0.228441 0.374842 0.444906 0.048 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 0.03701(15) 0.03485(15) 0.04162(17) -0.01005(10) -0.00957(11) -0.01626(11) C13L 0.033(3) 0.048(3) 0.045(3) -0.020(3) -0.003(3) -0.013(3) C14L 0.035(3) 0.050(3) 0.043(3) -0.024(3) -0.002(3) -0.016(3) N12L 0.032(2) 0.039(3) 0.036(3) -0.012(2) -0.003(2) -0.018(2) C11L 0.037(3) 0.039(3) 0.040(3) -0.015(3) -0.004(2) -0.014(2) C10L 0.033(3) 0.040(3) 0.043(3) -0.015(3) -0.004(2) -0.010(2) C9L 0.032(3) 0.045(3) 0.039(3) -0.014(3) -0.003(2) -0.017(2) O8L 0.032(2) 0.078(4) 0.056(3) -0.029(3) -0.005(2) -0.012(3) C7L 0.034(3) 0.057(4) 0.043(3) -0.016(3) -0.004(3) -0.018(3) O6L 0.034(2) 0.073(3) 0.047(3) -0.026(2) -0.003(2) -0.022(2) C5L 0.036(3) 0.062(4) 0.039(4) -0.015(3) -0.008(3) -0.015(3) C4L 0.035(3) 0.066(4) 0.041(3) -0.019(3) -0.006(2) -0.021(3) O4A 0.106(6) 0.099(6) 0.108(6) 0.005(5) 0.008(5) -0.060(5) O1E 0.045(3) 0.035(3) 0.059(3) -0.011(2) -0.014(2) -0.014(2) C3L 0.049(3) 0.065(4) 0.054(4) -0.010(3) -0.009(3) -0.024(3) C3E 0.065(5) 0.062(5) 0.056(4) -0.016(4) 0.002(4) -0.026(4) O3A 0.120(7) 0.152(8) 0.098(6) 0.058(5) -0.047(5) -0.042(6) C2L 0.048(4) 0.064(4) 0.050(4) -0.006(3) -0.014(3) -0.019(3) O2A 0.052(4) 0.065(5) 0.179(8) -0.024(5) -0.008(4) -0.004(3) C1L 0.036(3) 0.058(4) 0.037(3) -0.015(3) -0.006(3) -0.014(3) Cl1A 0.0379(8) 0.0407(9) 0.0517(11) 0.0001(8) -0.0089(8) -0.0086(7) O1A 0.176(9) 0.073(5) 0.103(6) -0.033(4) 0.001(6) -0.036(5) C1E 0.032(3) 0.036(3) 0.048(3) -0.011(3) -0.016(3) -0.010(2) C2E 0.039(3) 0.035(3) 0.046(4) -0.004(3) -0.016(3) -0.011(3) 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' 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 C2E Hg1 N12L 175.2(2) . . ? N12L C13L C14L 121.5(7) . . ? N12L C13L H13 119.2 . . ? C14L C13L H13 119.2 . . ? C13L C14L C9L 119.2(6) . . ? C13L C14L H14 120.4 . . ? C9L C14L H14 120.4 . . ? C11L N12L C13L 119.5(6) . . ? C11L N12L Hg1 120.8(4) . . ? C13L N12L Hg1 119.5(5) . . ? N12L C11L C10L 121.8(6) . . ? N12L C11L H11 119.1 . . ? C10L C11L H11 119.1 . . ? C9L C10L C11L 118.6(6) . . ? C9L C10L H10 120.7 . . ? C11L C10L H10 120.7 . . ? C14L C9L C10L 119.3(6) . . ? C14L C9L C7L 122.3(6) . . ? C10L C9L C7L 118.4(6) . . ? O8L C7L O6L 124.5(7) . . ? O8L C7L C9L 124.4(7) . . ? O6L C7L C9L 111.1(6) . . ? C7L O6L C4L 115.4(6) . . ? C4L C5L C1L 118.6(8) . 2_767 ? C4L C5L H5L 120.7 . . ? C1L C5L H5L 120.7 2_767 . ? C5L C4L C3L 124.0(7) . . ? C5L C4L O6L 117.8(8) . . ? C3L C4L O6L 118.2(8) . . ? C2L C3L C4L 117.7(9) . . ? C2L C3L H3L 121.1 . . ? C4L C3L H3L 121.1 . . ? C1E C3E H3EA 109.5 . . ? C1E C3E H3EB 109.5 . . ? H3EA C3E H3EB 109.5 . . ? C1E C3E H3EC 109.5 . . ? H3EA C3E H3EC 109.5 . . ? H3EB C3E H3EC 109.5 . . ? C3L C2L C1L 121.8(9) . . ? C3L C2L H2L 119.1 . . ? C1L C2L H2L 119.1 . . ? C2L C1L C5L 122.1(8) . 2_767 ? C2L C1L C1L 119.1(9) . 2_767 ? C5L C1L C1L 118.8(10) 2_767 2_767 ? O3A Cl1A O2A 110.4(7) . . ? O3A Cl1A O4A 113.0(7) . . ? O2A Cl1A O4A 107.5(6) . . ? O3A Cl1A O1A 108.5(7) . . ? O2A Cl1A O1A 107.1(7) . . ? O4A Cl1A O1A 110.2(6) . . ? O1E C1E C3E 121.6(7) . . ? O1E C1E C2E 120.8(7) . . ? C3E C1E C2E 117.6(7) . . ? C1E C2E Hg1 109.5(5) . . ? C1E C2E H2E1 109.8 . . ? Hg1 C2E H2E1 109.8 . . ? C1E C2E H2E2 109.8 . . ? Hg1 C2E H2E2 109.8 . . ? H2E1 C2E H2E2 108.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 C2E 2.079(7) . ? Hg1 N12L 2.135(5) . ? C13L N12L 1.347(8) . ? C13L C14L 1.368(10) . ? C13L H13 0.9500 . ? C14L C9L 1.374(10) . ? C14L H14 0.9500 . ? N12L C11L 1.327(9) . ? C11L C10L 1.382(9) . ? C11L H11 0.9500 . ? C10L C9L 1.381(9) . ? C10L H10 0.9500 . ? C9L C7L 1.500(9) . ? O8L C7L 1.190(9) . ? C7L O6L 1.355(9) . ? O6L C4L 1.413(8) . ? C5L C4L 1.352(12) . ? C5L C1L 1.427(10) 2_767 ? C5L H5L 0.9500 . ? C4L C3L 1.403(13) . ? O4A Cl1A 1.400(8) . ? O1E C1E 1.227(9) . ? C3L C2L 1.372(11) . ? C3L H3L 0.9500 . ? C3E C1E 1.463(12) . ? C3E H3EA 0.9800 . ? C3E H3EB 0.9800 . ? C3E H3EC 0.9800 . ? O3A Cl1A 1.369(9) . ? C2L C1L 1.398(13) . ? C2L H2L 0.9500 . ? O2A Cl1A 1.396(8) . ? C1L C1L 1.430(16) 2_767 ? Cl1A O1A 1.405(9) . ? C1E C2E 1.489(9) . ? C2E H2E1 0.9900 . ? C2E H2E2 0.9900 . ? 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 N12L C13L C14L C9L 0.5(13) . . . . ? C14L C13L N12L C11L 1.8(12) . . . . ? C14L C13L N12L Hg1 -173.2(6) . . . . ? C13L N12L C11L C10L -2.4(12) . . . . ? Hg1 N12L C11L C10L 172.6(6) . . . . ? N12L C11L C10L C9L 0.6(12) . . . . ? C13L C14L C9L C10L -2.2(13) . . . . ? C13L C14L C9L C7L 175.3(8) . . . . ? C11L C10L C9L C14L 1.7(12) . . . . ? C11L C10L C9L C7L -176.0(7) . . . . ? C14L C9L C7L O8L -157.7(9) . . . . ? C10L C9L C7L O8L 19.9(14) . . . . ? C14L C9L C7L O6L 20.5(12) . . . . ? C10L C9L C7L O6L -161.9(8) . . . . ? O8L C7L O6L C4L 4.0(13) . . . . ? C9L C7L O6L C4L -174.2(7) . . . . ? C1L C5L C4L C3L 1.8(12) 2_767 . . . ? C1L C5L C4L O6L 179.8(6) 2_767 . . . ? C7L O6L C4L C5L 95.8(9) . . . . ? C7L O6L C4L C3L -86.1(9) . . . . ? C5L C4L C3L C2L -1.0(13) . . . . ? O6L C4L C3L C2L -179.0(7) . . . . ? C4L C3L C2L C1L -0.8(13) . . . . ? C3L C2L C1L C5L -179.2(8) . . . 2_767 ? C3L C2L C1L C1L 1.6(14) . . . 2_767 ? O1E C1E C2E Hg1 81.4(7) . . . . ? C3E C1E C2E Hg1 -100.0(7) . . . . ?