#------------------------------------------------------------------------------ #$Date: 2021-07-05 20:30:24 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267148 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707191.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_7707191 loop_ _publ_author_name 'Yang, Can' 'Liu, Xian' 'Teng, Chunlin' 'Wu, Qi' 'Liang, Fei' _publ_section_title ; Syntheses, structure and properties of a new series of organic-inorganic Hg-based halides: adjusting halogens resulted in huge performance mutations. ; _journal_issue 22 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7563 _journal_page_last 7570 _journal_paper_doi 10.1039/d1dt01085a _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'Cl0.45 Hg I2.55, 2(C2 H6 N0.5)' _chemical_formula_sum 'C4 H12 Cl0.45 Hg I2.55 N' _chemical_formula_weight 614.51 _space_group_crystal_system orthorhombic _space_group_IT_number 26 _space_group_name_Hall 'P 2c -2' _space_group_name_H-M_alt 'P m c 21' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-01-25 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-03-08 deposited with the CCDC. 2021-04-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3889(19) _cell_length_b 9.4194(17) _cell_length_c 16.052(3) _cell_measurement_reflns_used 2326 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 21.53 _cell_measurement_theta_min 2.51 _cell_volume 1268.4(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2839 _diffrn_reflns_av_unetI/netI 0.2311 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18336 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.422 _diffrn_reflns_theta_min 2.428 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 18.388 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.3255 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1741 before and 0.0878 after correction. The Ratio of minimum to maximum transmission is 0.4365. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 3.218 _exptl_crystal_description block _exptl_crystal_F_000 1064 _refine_diff_density_max 1.320 _refine_diff_density_min -1.267 _refine_diff_density_rms 0.260 _refine_ls_abs_structure_details ; Flack x determined using 375 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.92(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 124 _refine_ls_number_reflns 3303 _refine_ls_number_restraints 135 _refine_ls_restrained_S_all 0.975 _refine_ls_R_factor_all 0.1964 _refine_ls_R_factor_gt 0.0932 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0038P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2195 _refine_ls_wR_factor_ref 0.2576 _reflns_Friedel_coverage 0.884 _reflns_Friedel_fraction_full 0.959 _reflns_Friedel_fraction_max 0.945 _reflns_number_gt 1355 _reflns_number_total 3303 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01085a2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7707190--7707192.cif.' _cod_database_code 7707191 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Hg1-Cl1 2.4 with sigma of 0.02 Cl2-Hg2 2.4 with sigma of 0.02 N2-C1 = N2-C2 1.48 with sigma of 0.01 C6-N2 1.48 with sigma of 0.02 N2-C1_$1 1.48 with sigma of 0.01 N1-C3 = N1-C5 = N1-C4 1.48 with sigma of 0.01 C5-C4 2.4 with sigma of 0.02 C5-C3 2.4 with sigma of 0.02 C3-C4 2.4 with sigma of 0.02 C6-C2 = C2-C1 2.5 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Cl1) = Uanis(I5) Uanis(Cl2) = Uanis(I1) 4. Rigid body (RIGU) restrains C1, C2, C3, C4, C5, C6, N1, N2 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Others Sof(Cl1)=0.5*(1-FVAR(2)) Sof(I5)=0.5*FVAR(2) Sof(Cl2)=0.5*(1-FVAR(3)) Sof(I1)=0.5*FVAR(3) Fixed Sof: N1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) 6.a Me refined with riding coordinates: C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A, H5B,H5C), C6(H6A,H6B,H6C) ; _shelx_res_file ; TITL 2 P 1 R = New: Pmc21 2.res created by SHELXL-2018/3 at 11:54:05 on 25-Jan-2021 CELL 0.71073 8.3889 9.4194 16.052 90 90 90 ZERR 4 0.0019 0.0017 0.003 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM -X,+Y,+Z SYMM +X,-Y,0.5+Z SFAC C H Cl Hg I N UNIT 16 48 1.79 4 10.21 4 EQIV $1 -X,+Y,+Z DFIX 2.4 Hg1 Cl1 DFIX 2.4 Cl2 Hg2 DFIX 1.48 0.01 N2 C1 N2 C2 DFIX 1.48 C6 N2 DFIX 1.48 0.01 N2 C1_$1 DFIX 1.48 0.01 N1 C3 N1 C5 N1 C4 DFIX 2.4 C5 C4 DFIX 2.4 C5 C3 DFIX 2.4 C3 C4 DFIX 2.5 0.01 C6 C2 C2 C1 SIMU 0.01 0.02 2 $C $N RIGU 0.01 0.01 $C $N ISOR 0.01 0.02 $C $N EADP Cl1 I5 EADP Cl2 I1 L.S. 8 PLAN -2 CONF fmap 2 acta OMIT 0 7 -2 OMIT 0 1 -6 OMIT 1 6 5 OMIT 2 4 12 OMIT 4 4 4 OMIT 0 7 2 OMIT 3 6 6 OMIT 0 7 -5 OMIT 4 6 -1 OMIT 1 8 -4 OMIT 0 7 1 OMIT 2 4 -12 OMIT 4 4 10 OMIT 0 6 10 OMIT 0 7 -1 OMIT 2 4 -8 OMIT 1 2 1 OMIT 0 1 1 OMIT 2 5 11 OMIT 6 1 -1 OMIT 1 2 10 OMIT 2 2 7 OMIT 0 6 12 OMIT 0 4 12 OMIT 2 2 -9 OMIT 2 6 10 OMIT 4 1 -9 OMIT 3 2 2 OMIT 1 2 4 OMIT 1 3 -9 OMIT 0 2 5 OMIT 4 6 1 OMIT 0 8 -5 OMIT 0 1 -5 OMIT 6 7 -11 OMIT 5 1 -7 OMIT 4 3 -2 OMIT 1 2 -11 OMIT 4 5 -7 OMIT 3 2 -1 OMIT 4 5 4 OMIT 7 2 2 OMIT 0 2 10 OMIT 2 4 3 OMIT 1 3 5 OMIT 1 5 -8 REM REM REM WGHT 0.003800 FVAR 0.24004 0.52652 0.57535 HG1 4 1.000000 -0.650982 0.105995 10.50000 0.10729 0.07633 = 0.07985 0.00430 0.00000 0.00000 HG2 4 0.500000 -0.760231 0.152413 10.50000 0.11314 0.07573 = 0.07492 0.00303 0.00000 0.00000 PART 1 I1 5 0.500000 -1.005983 0.242901 30.50000 0.12084 0.07539 = 0.07173 0.01065 0.00000 0.00000 PART 0 I2 5 1.000000 -0.438087 -0.005699 10.50000 0.09910 0.08233 = 0.09539 0.01091 0.00000 0.00000 I3 5 0.500000 -0.734188 -0.012439 10.50000 0.11715 0.08044 = 0.07919 -0.00213 0.00000 0.00000 I4 5 0.754060 -0.603549 0.228134 11.00000 0.08653 0.13848 = 0.09036 -0.02456 0.01537 -0.03632 PART 1 I5 5 1.000000 -0.923664 0.061599 20.50000 0.11744 0.06710 = 0.06849 0.00051 0.00000 0.00000 PART 0 PART 2 CL1 3 1.000000 -0.901154 0.079308 -20.50000 0.11744 0.06710 = 0.06849 0.00051 0.00000 0.00000 CL2 3 0.500000 -0.987752 0.219944 -30.50000 0.12084 0.07539 = 0.07173 0.01065 0.00000 0.00000 PART 0 PART -1 N1 6 0.511026 -1.229690 0.003607 10.50000 0.11742 0.11720 = 0.11879 0.00501 0.00216 0.00031 N2 6 0.000049 -1.152322 0.299130 10.50000 0.11981 0.11676 = 0.11714 -0.00266 -0.00018 0.00079 C1 1 0.136523 -1.221929 0.340775 11.00000 0.12537 0.11982 = 0.13187 -0.00663 -0.00679 0.00676 AFIX 33 H1A 2 0.127599 -1.323006 0.334694 11.00000 -1.50000 H1B 2 0.234168 -1.190145 0.315779 11.00000 -1.50000 H1C 2 0.136384 -1.197817 0.398883 11.00000 -1.50000 AFIX 0 C2 1 -0.001663 -0.995429 0.303568 10.50000 0.12178 0.11358 = 0.11611 0.00075 -0.00018 -0.00003 AFIX 33 H2A 2 -0.093970 -0.959871 0.275034 10.50000 -1.50000 H2B 2 -0.004956 -0.966147 0.360826 10.50000 -1.50000 H2C 2 0.092827 -0.958475 0.277723 10.50000 -1.50000 AFIX 0 C3 1 0.491549 -1.331808 0.073078 10.50000 0.12230 0.12505 = 0.10712 -0.00455 0.00182 -0.00020 AFIX 33 H3A 2 0.474170 -1.280803 0.124053 10.50000 -1.50000 H3B 2 0.401765 -1.392185 0.062132 10.50000 -1.50000 H3C 2 0.586093 -1.388600 0.078061 10.50000 -1.50000 AFIX 0 C4 1 0.360938 -1.148617 -0.004942 11.00000 0.12106 0.12403 = 0.12801 0.00552 0.00973 0.00313 AFIX 33 H4A 2 0.342256 -1.094973 0.044963 11.00000 -1.50000 H4B 2 0.369109 -1.085087 -0.051512 11.00000 -1.50000 H4C 2 0.274025 -1.213165 -0.013827 11.00000 -1.50000 AFIX 0 C5 1 0.537528 -1.311452 -0.073816 10.50000 0.11732 0.12195 = 0.11988 0.00525 0.00217 0.00321 AFIX 33 H5A 2 0.634717 -1.364656 -0.069105 10.50000 -1.50000 H5B 2 0.449993 -1.375426 -0.082459 10.50000 -1.50000 H5C 2 0.545077 -1.247349 -0.120143 10.50000 -1.50000 AFIX 0 C6 1 0.043049 -1.211199 0.216085 10.50000 0.12293 0.12896 = 0.12186 -0.00230 0.00662 -0.00073 AFIX 33 H6A 2 -0.032698 -1.179339 0.175340 10.50000 -1.50000 H6B 2 0.147704 -1.179212 0.200821 10.50000 -1.50000 H6C 2 0.041878 -1.313026 0.218523 10.50000 -1.50000 AFIX 0 HKLF 4 REM 2 P 1 R = New: Pmc21 REM wR2 = 0.2576, GooF = S = 0.995, Restrained GooF = 0.975 for all data REM R1 = 0.0932 for 1355 Fo > 4sig(Fo) and 0.1964 for all 3303 data REM 124 parameters refined using 135 restraints END WGHT 0.0920 0.0000 REM Highest difference peak 1.320, deepest hole -1.267, 1-sigma level 0.260 Q1 1 0.4256 -0.7594 0.1810 11.00000 0.05 1.13 Q2 1 0.5000 -0.8348 0.1439 10.50000 0.05 0.92 ; _shelx_res_checksum 12602 _shelx_hkl_file ; 1 0 0 -0.90 1.10 1 0 0 0.80 0.60 -1 0 0 0.50 19.80 -1 0 0 2.50 2.10 -1 0 0 2.00 1.30 1 0 0 17.10 22.80 -2 0 0 9598.84 2970.70 -2 0 0 9728.13 2986.40 2 0 0 9408.06 2970.70 2 0 0 9291.67 2987.00 3 0 0 1.80 4.30 -3 0 0 -1.80 57.99 -3 0 0 4.10 5.10 -3 0 0 18.20 5.90 3 0 0 35.20 71.19 -4 0 0 9165.88 2945.11 4 0 0 9524.45 2982.60 4 0 0 9460.15 2945.21 -4 0 0 9999.00 2976.90 5 0 0 19.70 154.48 -5 0 0 25.50 8.10 -5 0 0 20.80 9.70 -5 0 0 80.19 118.09 5 0 0 -4.50 5.70 6 0 0 495.55 152.98 6 0 0 230.88 168.58 -6 0 0 466.95 153.78 -6 0 0 527.65 152.88 7 0 0 -2.60 9.40 -7 0 0 8.10 14.00 -7 0 0 -1.50 8.70 -7 0 0 50.89 64.69 8 0 0 184.08 119.19 -8 0 0 189.68 101.29 -9 0 0 -19.90 25.10 9 0 0 22.70 117.99 9 0 0 -12.40 10.30 -9 0 0 46.60 104.39 -10 0 0 44.80 133.59 10 0 0 6.20 15.10 10 0 0 -152.58 146.29 11 0 0 -7.60 16.50 1 -1 0 1673.73 458.15 -1 1 0 1726.83 459.25 -1 1 0 1479.15 449.76 -1 -1 0 1662.73 463.35 1 -1 0 1399.96 449.76 -1 -1 0 1357.16 450.45 1 1 0 1398.66 450.55 1 1 0 1192.78 460.35 2 1 0 508.15 169.98 2 1 0 390.76 126.79 -2 1 0 363.56 151.68 -2 1 0 435.76 125.49 2 -1 0 531.65 160.48 -2 -1 0 378.96 126.79 2 1 0 367.06 125.99 3 -1 0 624.54 196.98 3 1 0 545.55 241.68 3 1 0 639.34 197.58 -3 1 0 618.34 232.88 3 -1 0 567.14 229.78 -3 -1 0 644.34 197.28 -3 -1 0 608.94 198.28 -3 1 0 654.23 196.98 3 1 0 593.04 198.28 -4 1 0 794.62 238.78 4 1 0 828.42 240.88 -4 -1 0 758.92 238.98 4 1 0 1047.30 332.37 4 1 0 790.32 239.38 -4 1 0 659.23 239.48 4 -1 0 772.72 238.78 -4 -1 0 779.12 289.37 4 -1 0 534.85 277.27 -4 -1 0 743.43 240.28 -4 1 0 892.71 294.27 -5 -1 0 237.88 81.69 -5 -1 0 277.57 161.08 5 1 0 261.67 80.79 -5 1 0 102.29 139.79 5 1 0 298.67 83.49 -5 1 0 210.88 81.19 -5 1 0 256.37 79.99 5 1 0 339.87 205.48 -5 -1 0 263.87 80.19 5 -1 0 434.36 188.18 6 1 0 13.30 51.49 -6 -1 0 50.59 43.90 6 -1 0 34.20 52.69 -6 1 0 36.10 20.40 6 1 0 50.99 19.80 -6 -1 0 50.29 17.90 6 -1 0 61.19 18.60 -6 1 0 1.20 45.70 -6 1 0 60.19 18.80 -6 -1 0 35.50 20.80 7 -1 0 -4.20 72.59 7 -1 0 59.89 21.40 -7 1 0 0.80 63.09 7 1 0 45.50 77.29 -7 1 0 37.80 23.40 -7 -1 0 60.89 21.60 -7 -1 0 76.39 25.80 -7 -1 0 32.40 60.49 7 1 0 61.59 23.80 -8 -1 0 124.89 80.89 -8 1 0 85.59 86.09 8 -1 0 98.19 104.79 8 1 0 82.09 26.60 -8 1 0 37.10 28.00 -8 -1 0 52.29 29.30 8 1 0 -70.79 85.59 8 -1 0 78.49 24.30 -9 -1 0 7.10 25.90 9 -1 0 88.19 130.19 9 1 0 43.40 16.60 9 -1 0 7.80 11.80 -9 1 0 81.59 110.39 9 1 0 49.90 115.99 -9 -1 0 60.29 94.89 10 1 0 55.89 225.48 -10 1 0 1.30 136.29 10 1 0 -9.70 16.20 10 -1 0 -405.66 168.38 -10 -1 0 65.49 143.69 10 -1 0 -8.70 11.00 11 1 0 0.40 17.70 11 -1 0 20.90 21.90 0 2 0 863.31 297.07 0 2 0 996.20 293.57 0 -2 0 881.31 296.67 0 -2 0 922.21 292.77 0 2 0 944.91 292.87 -1 2 0 2641.94 787.72 -1 -2 0 2565.24 778.42 1 2 0 2402.56 778.62 -1 2 0 2450.85 777.62 1 2 0 2540.45 783.92 1 -2 0 2443.96 785.92 1 2 0 2966.70 788.12 1 -2 0 2349.96 777.62 -2 2 0 1223.68 372.06 2 -2 0 1205.98 360.26 -2 -2 0 1169.98 379.66 2 2 0 1164.98 382.46 2 -2 0 1065.69 343.27 -2 -2 0 1195.08 344.97 2 2 0 1012.40 344.87 3 2 0 1466.15 490.85 -3 2 0 1618.84 490.25 3 -2 0 1594.14 490.15 3 2 0 1712.73 544.85 3 -2 0 1523.05 524.65 -3 -2 0 1521.15 492.25 -3 2 0 1797.42 534.15 -3 -2 0 1828.02 540.95 4 2 0 84.19 29.30 -4 -2 0 81.39 29.70 -4 -2 0 -159.18 100.19 4 -2 0 -137.89 91.89 4 2 0 122.29 31.80 -4 2 0 70.09 26.60 -4 2 0 92.79 103.39 4 2 0 -5.90 121.69 4 -2 0 82.19 26.00 5 -2 0 80.49 178.18 5 2 0 326.77 105.59 -5 -2 0 309.47 107.29 -5 2 0 117.99 179.78 -5 2 0 328.47 104.39 -5 2 0 398.46 106.49 -5 -2 0 248.48 194.88 5 2 0 463.35 227.48 5 -2 0 351.46 104.19 5 2 0 257.47 106.59 -6 -2 0 100.69 40.20 6 2 0 1.90 64.59 6 -2 0 130.99 37.80 6 2 0 172.88 45.50 -6 2 0 133.29 41.20 6 -2 0 59.19 66.69 -6 2 0 106.49 38.20 -6 2 0 48.60 60.29 6 2 0 91.59 39.40 -7 2 0 28.20 29.80 7 -2 0 -2.40 73.59 7 -2 0 91.09 27.30 -7 2 0 56.39 69.79 7 2 0 105.89 74.09 -7 -2 0 90.79 35.60 7 2 0 171.38 33.90 8 2 0 9.40 12.90 8 -2 0 -0.20 7.10 8 2 0 135.09 93.89 8 -2 0 137.89 94.69 -8 -2 0 -17.40 68.19 -8 2 0 -28.50 73.79 -8 -2 0 -31.00 21.70 -9 -2 0 112.79 103.29 -9 2 0 2.00 105.29 9 -2 0 157.78 141.79 9 -2 0 -4.00 8.20 9 2 0 -183.48 99.89 9 2 0 8.10 29.20 -9 -2 0 32.20 30.30 10 -2 0 1.80 11.40 -10 2 0 86.29 156.38 -10 -2 0 42.90 40.40 10 -2 0 346.67 190.38 10 2 0 -132.39 139.09 -10 -2 0 180.58 133.69 10 2 0 -31.30 13.90 11 2 0 -23.30 16.40 11 -2 0 4.40 15.30 0 -3 0 1596.34 546.55 0 3 0 1774.42 541.05 0 3 0 1685.43 547.65 0 3 0 1752.52 542.15 -1 3 0 101.39 47.50 -1 3 0 56.99 19.70 1 -3 0 62.49 19.70 1 -3 0 138.89 43.90 1 3 0 54.99 21.70 -1 -3 0 101.59 23.00 1 3 0 89.39 33.00 1 3 0 116.09 46.10 -2 -3 0 492.05 136.49 -2 -3 0 744.33 187.08 2 -3 0 424.96 134.69 -2 3 0 417.06 134.69 2 3 0 348.17 167.38 2 -3 0 487.55 161.58 -2 3 0 595.24 174.08 2 3 0 388.86 136.59 -3 -3 0 21.10 9.70 3 3 0 45.30 101.49 3 -3 0 -24.00 62.69 -3 -3 0 -28.90 99.19 3 -3 0 3.90 3.00 -3 3 0 -95.79 71.69 -3 3 0 8.80 4.30 3 3 0 11.20 11.40 -4 -3 0 750.42 272.57 4 3 0 559.44 198.18 4 3 0 607.94 196.58 4 3 0 363.96 261.07 -4 -3 0 679.43 198.88 -4 3 0 795.52 275.37 -4 3 0 662.03 195.78 4 -3 0 605.34 195.48 4 -3 0 777.02 257.07 5 -3 0 36.20 16.40 -5 -3 0 54.99 48.30 5 3 0 75.59 21.30 5 3 0 22.50 46.50 5 -3 0 28.70 42.00 -5 3 0 53.49 46.80 -5 3 0 64.89 18.00 5 3 0 35.70 22.10 -5 -3 0 99.99 27.10 -6 3 0 22.60 16.90 6 -3 0 88.99 50.29 -6 3 0 -88.09 45.30 6 -3 0 18.20 8.90 6 3 0 30.20 15.30 6 3 0 26.80 51.79 -6 -3 0 -5.10 50.09 6 3 0 45.20 17.90 -6 -3 0 12.40 20.00 7 -3 0 11.60 6.80 -7 -3 0 17.30 21.60 -7 3 0 -23.00 69.49 7 3 0 -22.70 64.99 7 3 0 18.30 22.80 7 -3 0 51.29 74.39 7 3 0 15.40 13.10 -7 -3 0 -45.90 59.89 -7 3 0 -17.10 19.70 8 -3 0 33.40 14.30 -8 -3 0 7.50 27.70 -8 3 0 -26.70 76.29 8 3 0 53.79 17.60 -8 -3 0 -19.20 71.99 8 3 0 -7.80 81.59 8 -3 0 -114.39 94.09 -9 -3 0 30.20 95.59 -9 3 0 -87.99 109.79 9 -3 0 34.40 145.59 9 3 0 9.40 106.09 9 -3 0 -3.20 7.50 -10 -3 0 136.39 132.09 10 3 0 4.70 17.70 10 -3 0 0.50 9.80 10 3 0 -41.40 128.39 10 -3 0 157.88 199.68 -10 3 0 -149.69 162.78 0 4 0 69.69 43.40 0 -4 0 73.79 39.30 -1 4 0 4393.66 1384.66 1 -4 0 4004.50 1394.66 -1 4 0 4492.55 1399.56 1 4 0 4553.64 1391.46 1 4 0 4351.86 1386.26 1 4 0 4417.26 1384.56 1 -4 0 4291.67 1384.56 -1 -4 0 4569.84 1391.46 -1 4 0 4752.62 1385.96 2 4 0 1582.94 523.45 -2 -4 0 1854.31 516.35 -2 4 0 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93.69 -2 -3 18 16.90 7.70 2 3 18 16.30 204.58 3 -3 18 45.70 110.79 3 3 -18 -7.50 6.30 -3 3 18 82.19 98.39 -3 3 18 -2.10 40.60 3 -3 18 22.70 18.30 3 -3 -18 14.00 7.40 3 3 18 18.70 47.80 -3 -3 18 -57.49 63.29 3 3 18 229.68 222.08 3 3 18 12.70 125.19 3 -3 -18 -122.29 96.39 -4 3 18 13.90 42.50 4 3 -18 7.10 7.50 -4 3 18 -123.39 104.29 4 -3 18 -17.60 144.79 4 -3 18 11.70 19.80 4 3 18 1.30 25.80 4 -3 -18 15.10 8.00 4 -3 -18 91.99 117.19 4 3 18 14.50 49.10 4 3 18 -437.06 248.58 4 3 18 -280.07 149.09 -4 -3 18 106.29 71.69 5 3 -18 11.30 8.50 -5 3 18 -1.30 40.70 5 -3 18 41.40 22.10 5 3 18 26.50 29.60 5 3 18 -220.98 196.68 5 3 18 58.29 68.89 5 -3 -18 -0.40 8.70 5 3 18 -12.10 281.87 0 4 18 85.59 212.48 0 4 18 38.60 44.10 0 -4 18 19.70 7.70 0 -4 18 22.10 8.60 0 -4 -18 30.80 10.60 0 -4 18 81.09 62.59 0 4 18 -32.90 99.69 -1 4 18 75.39 90.59 1 -4 18 115.89 80.89 -1 4 18 39.40 43.60 1 -4 18 34.80 11.70 1 -4 18 13.90 7.50 1 -4 -18 10.40 9.20 1 4 18 -267.37 203.58 1 4 18 -179.98 103.19 1 4 18 40.90 42.20 -1 -4 18 -1.40 61.59 -2 4 18 3.90 97.19 2 -4 18 -1.70 10.30 2 -4 18 -36.40 90.89 -2 4 18 46.30 44.40 2 -4 -18 1.00 6.60 2 -4 -18 18.80 93.09 -2 -4 18 49.30 59.49 2 4 18 294.67 225.68 2 4 18 6.60 50.19 2 4 18 -48.50 120.99 3 -4 18 5.20 13.60 -3 4 18 8.60 42.80 3 -4 18 -35.80 117.49 -3 4 18 22.20 102.99 3 4 -18 7.90 9.80 3 -4 -18 15.70 8.80 3 4 18 -4.80 206.88 3 -4 -18 -235.38 107.89 3 4 18 323.17 251.07 -3 -4 18 20.50 61.49 3 4 18 13.90 49.10 4 -4 18 0.20 16.90 4 4 -18 26.80 9.60 -4 4 18 150.78 124.69 4 4 18 -98.09 50.29 4 4 18 43.10 25.70 -4 -4 18 -10.10 80.89 4 -4 -18 11.50 9.80 4 4 18 81.49 164.68 4 -4 -18 183.78 132.19 4 4 18 316.87 281.67 5 4 -18 5.50 8.10 5 -4 -18 0.60 8.50 0 -5 18 36.20 73.99 0 5 18 131.09 233.68 0 5 18 35.70 45.50 0 5 18 -10.90 102.09 1 -5 18 11.80 78.39 -1 5 18 -196.38 108.09 -1 5 18 105.09 51.69 -1 -5 18 -97.79 64.39 1 5 18 38.20 45.70 1 -5 -18 0.10 6.70 1 5 18 50.69 243.18 2 -5 18 28.50 98.09 2 -5 18 -0.40 5.30 -2 5 18 2.40 46.10 -2 5 18 161.88 113.29 2 5 -18 0.80 7.40 2 -5 -18 -123.79 114.09 -2 -5 18 -5.20 65.99 2 5 18 -51.09 46.70 2 -5 -18 8.20 7.80 2 5 18 -127.49 233.18 -3 5 18 -72.39 128.09 -3 5 18 -7.90 47.10 -3 -5 18 73.49 65.39 3 -5 -18 79.79 129.99 3 5 18 52.29 54.89 3 5 18 271.87 269.27 3 5 18 -161.48 138.09 4 5 -18 5.50 7.80 4 -5 18 -20.90 11.40 -4 5 18 150.88 135.89 -4 5 18 11.20 51.79 -4 -5 18 -27.50 67.99 4 -5 -18 8.20 142.99 4 -5 -18 -2.50 8.80 4 5 18 -613.34 308.07 4 5 18 -4.40 49.70 0 6 18 51.59 55.69 0 6 18 577.64 281.17 0 -6 18 128.29 76.09 0 6 18 -213.78 118.59 1 -6 18 -109.59 84.59 -1 6 18 18.30 52.09 -1 6 18 -178.88 124.49 1 -6 -18 21.00 10.30 1 6 18 29.00 48.10 1 6 18 -2.60 123.89 -1 -6 18 -24.90 64.49 1 6 18 -364.36 241.88 -2 6 18 54.09 200.48 2 6 -18 24.10 9.20 -2 6 18 3.40 48.50 -2 -6 18 1.60 61.99 2 -6 -18 3.30 8.20 2 6 18 -58.69 271.87 2 6 18 58.39 53.59 3 6 -18 20.20 8.60 3 -6 -18 -16.20 7.10 0 0 19 22.60 31.50 0 0 19 36.50 83.29 0 0 -19 -7.20 6.20 1 0 19 22.20 27.60 1 0 19 -234.68 216.38 -1 0 19 40.20 75.39 1 0 19 2.30 43.80 1 0 -19 -8.20 6.30 1 0 19 218.08 100.09 -1 0 19 0.30 39.70 2 0 -19 12.10 8.00 -2 0 19 -37.00 33.30 2 0 19 45.70 57.59 2 0 19 -81.89 110.29 2 0 19 -0.60 238.98 -2 0 19 -15.10 78.99 2 0 19 20.80 28.00 3 0 19 13.80 27.80 -3 0 19 -35.20 30.70 3 0 -19 -1.30 6.50 3 0 19 16.80 141.39 3 0 19 -63.19 58.99 -3 0 19 -125.89 78.79 -4 0 19 -32.80 27.50 4 0 19 -183.68 53.99 4 0 19 102.09 176.08 4 0 -19 -9.10 5.80 4 0 19 -23.10 27.10 5 0 19 39.30 34.90 0 -1 19 25.00 77.39 0 -1 19 57.09 42.60 0 1 19 -94.79 80.49 0 -1 -19 20.30 10.30 0 1 19 -34.50 41.10 0 1 19 68.19 219.98 0 -1 19 52.29 28.10 1 -1 19 16.60 26.30 -1 1 19 -77.29 81.79 1 -1 19 26.20 45.80 -1 1 19 38.50 41.20 1 -1 19 -55.79 84.49 1 1 -19 8.00 8.80 -1 1 19 126.09 229.78 1 1 19 200.88 225.68 1 1 19 56.49 50.69 -1 -1 19 49.30 25.30 1 -1 -19 13.50 9.40 -1 -1 19 -1.10 74.39 1 1 19 -135.49 92.19 1 1 19 28.40 25.00 -1 -1 19 32.70 37.00 -2 1 19 -0.90 40.20 -2 1 19 -44.80 85.99 2 -1 19 55.69 30.60 2 -1 19 72.29 106.59 2 -1 19 -4.30 49.50 2 1 -19 12.20 9.10 -2 -1 19 15.40 30.20 2 1 19 48.00 29.90 2 1 19 -40.90 237.98 2 1 19 8.90 53.29 2 -1 -19 16.60 9.60 2 1 19 15.70 101.69 -2 -1 19 48.40 27.00 3 -1 19 89.39 119.89 3 1 -19 16.90 10.00 -3 1 19 -19.60 37.10 3 -1 19 13.10 29.70 3 -1 19 -61.09 56.69 -3 1 19 -43.40 87.19 3 1 19 -28.70 144.89 3 -1 -19 17.70 9.90 3 1 19 409.06 261.17 3 1 19 88.39 32.70 3 -1 -19 38.90 101.09 -3 -1 19 -20.80 80.19 3 1 19 -14.60 60.39 -3 -1 19 71.39 26.60 4 -1 19 -8.40 159.68 -4 1 19 -58.19 32.50 4 1 -19 7.10 7.50 4 -1 19 -7.00 62.59 4 -1 19 -16.40 29.80 4 -1 -19 -2.60 7.50 4 1 19 -84.69 267.47 4 1 19 16.70 51.59 4 1 19 54.29 31.80 4 1 19 75.99 177.58 -5 1 19 -101.29 30.10 5 -1 19 73.09 31.80 5 1 -19 11.60 8.90 5 1 19 -15.90 33.00 5 -1 -19 12.00 9.40 5 1 19 -5.00 207.68 0 2 19 20.60 100.59 0 -2 19 11.20 21.60 0 2 19 -10.40 43.00 0 2 19 93.79 220.98 0 -2 -19 -2.90 7.20 -1 2 19 17.60 93.49 -1 2 19 -155.98 214.18 1 -2 19 42.40 23.40 -1 2 19 -1.60 46.20 1 2 -19 15.20 8.10 1 -2 19 52.19 87.89 1 2 19 -398.36 220.18 -1 -2 19 10.30 73.69 1 -2 -19 6.20 7.50 -1 -2 19 8.70 8.00 1 2 19 -86.19 43.10 1 2 19 -35.20 91.59 -1 -2 19 36.70 21.60 2 2 -19 21.00 8.20 -2 2 19 27.80 40.40 2 -2 19 -125.39 95.89 -2 2 19 16.00 94.79 2 -2 19 45.70 26.70 2 2 19 57.89 53.49 -2 -2 19 45.20 73.49 2 -2 -19 -2.60 7.10 2 2 19 162.88 229.68 -2 -2 19 47.60 19.60 2 2 19 15.10 113.69 2 2 19 7.30 26.70 -3 2 19 10.30 41.80 -3 2 19 -66.89 95.79 3 -2 19 -167.48 126.59 3 -2 19 -1.50 24.50 3 2 -19 -0.90 6.40 3 2 19 -33.40 53.59 3 2 19 295.77 162.28 -3 -2 19 -8.10 89.79 3 2 19 3.30 27.40 -3 -2 19 43.20 22.00 3 -2 -19 0.40 106.19 3 -2 -19 -9.00 6.40 3 2 19 78.79 267.87 -4 2 19 40.80 41.40 4 -2 19 49.10 30.20 4 2 -19 7.60 7.20 4 2 19 37.00 31.90 4 2 19 -33.10 58.09 -4 -2 19 32.80 16.20 4 -2 -19 2.90 8.40 4 2 19 -200.08 180.78 4 2 19 -184.18 274.27 0 3 19 -62.19 102.39 0 3 19 -296.47 239.18 0 -3 -19 68.19 21.90 0 -3 19 45.00 81.79 0 3 19 60.19 50.79 0 -3 19 47.70 24.60 1 -3 19 -2.90 15.90 1 3 -19 10.70 7.80 1 -3 19 77.69 90.89 -1 3 19 -64.49 42.00 -1 3 19 47.30 241.38 -1 3 19 11.30 109.09 1 3 19 -15.00 42.80 1 3 19 -136.79 101.19 1 -3 -19 12.60 9.70 1 3 19 395.06 287.47 -1 -3 19 -28.30 71.99 -1 -3 19 -10.30 11.00 2 3 -19 6.00 7.30 -2 3 19 0.70 46.50 -2 3 19 88.99 104.29 2 -3 19 8.60 19.30 2 -3 -19 5.40 7.70 2 3 19 36.90 134.39 2 3 19 -213.78 247.98 2 3 19 -54.59 53.89 -2 -3 19 94.89 72.99 3 -3 19 -3.80 19.30 3 3 -19 -7.40 6.90 -3 3 19 18.00 109.29 3 3 19 -22.00 57.99 3 3 19 582.64 289.67 -3 -3 19 43.20 78.09 3 3 19 -132.69 139.69 3 -3 -19 -233.08 114.89 3 3 19 29.60 28.90 3 -3 -19 24.20 9.30 4 -3 19 77.79 25.30 -4 3 19 -25.50 46.30 4 3 -19 13.30 8.80 4 -3 -19 6.20 10.00 4 3 19 -24.10 61.79 4 3 19 44.90 32.60 0 4 19 245.88 266.67 0 -4 19 41.00 78.59 0 4 19 49.70 49.90 0 4 19 -29.60 114.09 -1 4 19 269.57 278.87 -1 4 19 97.59 55.39 -1 4 19 -6.20 109.59 1 -4 19 -169.38 86.79 -1 -4 19 -28.00 72.39 1 -4 -19 5.30 8.40 1 4 19 136.99 266.87 1 4 19 -34.60 46.90 1 4 19 -99.99 127.49 2 -4 19 -1.10 11.90 -2 4 19 152.68 125.19 2 4 -19 8.70 8.70 -2 4 19 2.50 50.89 -2 -4 19 32.90 77.09 2 4 19 20.10 50.69 2 4 19 -419.66 244.88 2 4 19 95.79 140.79 2 -4 -19 14.80 8.70 3 4 -19 -8.40 7.20 -3 4 19 158.68 127.39 -3 4 19 -39.90 48.20 3 -4 19 -13.00 14.10 3 -4 -19 -160.58 123.89 -3 -4 19 50.49 95.49 3 -4 -19 11.30 8.60 3 4 19 22.30 52.59 3 4 19 51.89 295.47 0 -5 19 54.69 84.99 0 5 19 15.60 50.99 0 5 19 -1.70 279.27 -1 5 19 -42.70 125.99 -1 5 19 -25.30 49.50 1 5 19 -13.50 52.69 -1 -5 19 -31.50 81.59 1 -5 -19 5.20 7.70 1 5 19 420.46 281.07 -2 5 19 -73.39 132.19 2 5 -19 17.00 10.00 -2 5 19 28.70 54.19 2 5 19 -33.40 152.18 2 5 19 134.79 282.47 2 -5 -19 211.58 142.99 2 5 19 -12.10 46.40 -2 -5 19 -30.40 75.79 0 0 20 37.10 29.00 0 0 20 -4.50 49.30 0 0 20 -36.90 97.99 1 0 20 7.20 113.69 -1 0 20 3.00 28.00 1 0 20 37.50 58.39 1 0 -20 11.20 9.00 1 0 20 51.69 31.50 2 0 20 64.49 136.99 -2 0 20 -128.19 37.00 2 0 20 2.70 63.99 2 0 -20 36.30 12.00 -2 0 20 3.90 90.49 2 0 20 74.09 36.30 3 0 -20 7.40 7.20 3 0 20 -30.10 164.58 3 0 20 -145.29 57.29 3 0 20 21.90 32.00 -3 0 20 -110.09 31.50 4 0 20 63.89 41.00 0 -1 20 -7.60 96.59 0 1 20 -124.99 107.29 0 -1 20 -62.29 36.80 0 1 20 -56.59 47.30 0 -1 20 15.20 28.50 1 -1 20 178.08 117.19 1 -1 20 -38.70 48.40 -1 1 20 -29.40 44.90 -1 1 20 32.10 105.19 1 -1 20 74.59 29.80 -1 -1 20 60.69 89.99 1 1 20 48.20 31.20 1 1 20 -19.90 50.39 -1 -1 20 60.39 28.60 -1 -1 20 46.30 38.30 1 1 20 -75.39 109.09 1 -1 -20 10.10 9.80 2 -1 20 42.20 35.90 -2 1 20 20.80 45.80 2 -1 20 43.00 120.99 2 -1 20 -71.99 47.10 2 1 -20 16.80 9.30 -2 1 20 125.29 104.69 -2 -1 20 57.09 27.10 2 1 20 -112.79 131.39 2 -1 -20 11.70 8.80 2 1 20 20.40 51.29 2 1 20 -25.10 28.10 3 1 -20 5.60 7.90 3 -1 20 23.50 34.60 -3 1 20 -43.20 38.70 3 -1 20 -51.09 60.29 3 1 20 -127.69 55.79 -3 -1 20 9.70 26.90 3 1 20 15.50 29.70 3 -1 -20 3.70 7.70 3 1 20 -98.99 194.18 4 1 -20 -24.40 6.90 4 -1 -20 11.10 8.60 0 -2 20 25.60 23.40 0 2 20 -27.30 54.89 0 2 20 -6.70 111.49 1 -2 20 31.10 25.20 1 -2 20 160.88 113.19 1 2 -20 18.40 9.20 -1 2 20 -120.89 106.29 -1 2 20 -30.20 51.39 -1 -2 20 47.70 23.70 -1 -2 20 40.60 88.99 1 -2 -20 0.90 7.80 1 2 20 66.69 51.09 1 2 20 259.97 343.47 1 2 20 -127.59 139.69 -2 2 20 -24.80 112.09 2 -2 20 31.50 28.00 2 2 -20 3.20 8.10 -2 2 20 -34.20 45.80 2 2 20 14.50 302.07 2 2 20 25.20 30.70 2 2 20 -9.50 137.59 -2 -2 20 25.90 21.00 2 -2 -20 4.60 7.70 2 2 20 -34.00 60.59 3 -2 20 31.70 30.10 3 2 -20 1.20 8.00 -3 2 20 -12.80 42.60 3 2 20 -62.19 60.39 3 2 20 -100.39 181.18 3 2 20 -52.29 28.40 3 -2 -20 -1.50 8.10 -3 -2 20 102.59 27.30 0 3 20 -147.39 272.67 0 -3 20 5.10 14.40 0 3 20 69.59 135.39 0 3 20 -20.50 49.70 -1 3 20 -18.00 50.49 1 -3 20 14.20 17.00 -1 3 20 16.90 118.29 1 3 -20 -7.70 8.00 1 3 20 -511.05 269.27 1 3 20 42.70 144.49 -1 -3 20 1.00 14.40 1 3 20 34.40 55.39 1 -3 -20 4.70 7.30 2 -3 20 -6.10 19.00 2 3 -20 12.80 9.20 -2 3 20 -46.20 49.70 2 3 20 -74.19 140.39 2 3 20 285.47 305.87 2 3 20 -27.10 60.99 2 -3 -20 4.60 8.20 3 3 -20 4.00 8.00 3 -3 -20 1.50 8.00 3 3 20 -121.49 316.47 3 3 20 -77.79 182.38 0 4 20 -138.79 143.19 0 4 20 30.40 50.89 0 4 20 -118.49 299.37 -1 4 20 5.90 56.19 -1 4 20 95.59 152.28 -1 4 20 589.44 369.76 1 4 20 31.80 53.69 1 4 20 -230.08 148.79 1 4 20 -364.86 283.87 2 4 -20 -3.50 9.40 2 -4 -20 9.30 10.00 0 0 21 -72.39 49.20 0 0 21 92.19 34.30 1 0 21 -121.69 52.39 -1 0 21 54.59 32.30 1 0 21 49.80 35.60 -1 0 21 -108.09 45.00 1 0 -21 15.00 10.00 2 0 21 50.49 35.30 2 0 -21 10.50 9.60 -2 0 21 -24.60 61.09 -2 0 21 25.60 33.30 2 0 21 -99.09 55.99 0 1 21 75.29 35.50 0 1 21 -46.60 57.49 0 -1 21 34.00 33.20 0 -1 21 -5.70 50.19 1 -1 21 -49.20 50.49 -1 1 21 -54.29 49.30 1 -1 21 2.50 31.20 1 1 -21 17.20 8.90 -1 -1 21 -79.99 40.60 1 1 21 -15.80 58.89 -1 -1 21 41.30 46.90 1 -1 -21 -5.70 9.00 1 1 21 -63.99 30.60 2 -1 21 48.40 35.20 2 1 -21 2.80 9.10 2 1 21 3.60 32.60 2 -1 -21 -4.10 11.20 -2 -1 21 63.29 29.60 0 2 21 -75.69 53.89 0 -2 21 19.00 26.70 1 2 -21 -2.90 8.30 -1 2 21 21.50 58.29 1 -2 -21 21.10 15.50 1 2 21 -49.60 53.19 -1 -2 21 56.19 24.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 62005 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, z' 'x, -y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 1.000000 -0.6510(3) 0.1060(2) 0.0878(10) Uani 1 2 d DS T P . . Hg2 Hg 0.500000 -0.7602(3) 0.1524(3) 0.0879(10) Uani 1 2 d DS T P . . I1 I 0.500000 -1.0060(15) 0.2429(7) 0.089(5) Uani 0.58(3) 2 d S T P A 1 I2 I 1.000000 -0.4381(5) -0.0057(4) 0.0923(15) Uani 1 2 d S T P B . I3 I 0.500000 -0.7342(5) -0.0124(3) 0.0923(16) Uani 1 2 d S T P A . I4 I 0.7541(4) -0.6035(5) 0.2281(3) 0.1051(14) Uani 1 1 d . . . . . I5 I 1.000000 -0.9237(14) 0.0616(12) 0.084(5) Uani 0.53(3) 2 d S T P B 1 Cl1 Cl 1.000000 -0.901(4) 0.079(7) 0.084(5) Uani 0.47(3) 2 d DS T P B 2 Cl2 Cl 0.500000 -0.988(6) 0.220(6) 0.089(5) Uani 0.42(3) 2 d DS T P A 2 N1 N 0.511(8) -1.230(6) 0.004(3) 0.118(15) Uani 0.5 1 d D U . C -1 N2 N 0.0000(15) -1.152(6) 0.299(4) 0.118(15) Uani 0.5 1 d DS TU P D -1 C1 C 0.137(7) -1.222(7) 0.341(5) 0.126(16) Uani 1 1 d D U . D -1 H1A H 0.127599 -1.323006 0.334694 0.189 Uiso 1 1 calc R . . D -1 H1B H 0.234168 -1.190145 0.315779 0.189 Uiso 1 1 calc R . . D -1 H1C H 0.136384 -1.197817 0.398883 0.189 Uiso 1 1 calc R . . D -1 C2 C -0.002(16) -0.995(7) 0.304(5) 0.117(17) Uani 0.5 1 d D U . D -1 H2A H -0.093970 -0.959871 0.275034 0.176 Uiso 0.5 1 calc R . . D -1 H2B H -0.004956 -0.966147 0.360826 0.176 Uiso 0.5 1 calc R . . D -1 H2C H 0.092827 -0.958475 0.277723 0.176 Uiso 0.5 1 calc R . . D -1 C3 C 0.492(19) -1.332(8) 0.073(3) 0.118(18) Uani 0.5 1 d D U . C -1 H3A H 0.474170 -1.280803 0.124053 0.177 Uiso 0.5 1 calc R . . C -1 H3B H 0.401765 -1.392185 0.062132 0.177 Uiso 0.5 1 calc R . . C -1 H3C H 0.586093 -1.388600 0.078061 0.177 Uiso 0.5 1 calc R . . C -1 C4 C 0.361(8) -1.149(7) -0.005(4) 0.124(16) Uani 1 1 d D U . C -1 H4A H 0.342256 -1.094973 0.044963 0.187 Uiso 1 1 calc R . . C -1 H4B H 0.369109 -1.085087 -0.051512 0.187 Uiso 1 1 calc R . . C -1 H4C H 0.274025 -1.213165 -0.013827 0.187 Uiso 1 1 calc R . . C -1 C5 C 0.538(13) -1.311(9) -0.074(4) 0.120(19) Uani 0.5 1 d D U . C -1 H5A H 0.634717 -1.364656 -0.069105 0.180 Uiso 0.5 1 calc R . . C -1 H5B H 0.449993 -1.375426 -0.082459 0.180 Uiso 0.5 1 calc R . . C -1 H5C H 0.545077 -1.247349 -0.120143 0.180 Uiso 0.5 1 calc R . . C -1 C6 C 0.043(17) -1.211(9) 0.216(5) 0.125(19) Uani 0.5 1 d D U . D -1 H6A H -0.032698 -1.179339 0.175340 0.187 Uiso 0.5 1 calc R . . D -1 H6B H 0.147704 -1.179212 0.200821 0.187 Uiso 0.5 1 calc R . . D -1 H6C H 0.041878 -1.313026 0.218523 0.187 Uiso 0.5 1 calc R . . D -1 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 0.107(2) 0.0763(17) 0.0799(16) 0.0043(15) 0.000 0.000 Hg2 0.113(3) 0.0757(16) 0.0749(16) 0.0030(14) 0.000 0.000 I1 0.121(7) 0.075(6) 0.072(10) 0.011(4) 0.000 0.000 I2 0.099(4) 0.082(3) 0.095(3) 0.011(3) 0.000 0.000 I3 0.117(4) 0.080(3) 0.079(3) -0.002(3) 0.000 0.000 I4 0.087(2) 0.138(3) 0.090(2) -0.025(2) 0.015(2) -0.036(2) I5 0.117(7) 0.067(6) 0.068(12) 0.001(5) 0.000 0.000 Cl1 0.117(7) 0.067(6) 0.068(12) 0.001(5) 0.000 0.000 Cl2 0.121(7) 0.075(6) 0.072(10) 0.011(4) 0.000 0.000 N1 0.117(18) 0.117(18) 0.119(17) 0.005(11) 0.002(12) 0.000(12) N2 0.120(18) 0.117(17) 0.117(17) -0.003(11) 0.000(12) 0.001(12) C1 0.13(2) 0.12(2) 0.13(2) -0.007(18) -0.007(18) 0.007(18) C2 0.12(2) 0.11(2) 0.12(2) 0.001(19) 0.00(2) 0.00(2) C3 0.12(2) 0.13(2) 0.11(2) -0.005(18) 0.00(2) 0.00(2) C4 0.12(2) 0.12(2) 0.13(2) 0.006(18) 0.010(19) 0.003(17) C5 0.12(3) 0.12(2) 0.12(2) 0.005(18) 0.00(2) 0.00(2) C6 0.12(3) 0.13(3) 0.12(2) -0.002(19) 0.007(19) 0.00(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' 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 I2 Hg1 I4 109.75(14) . 3_755 ? I2 Hg1 I4 109.75(14) . . ? I4 Hg1 I4 91.47(19) . 3_755 ? I5 Hg1 I2 122.7(5) . . ? I5 Hg1 I4 109.4(3) . . ? I5 Hg1 I4 109.4(3) . 3_755 ? Cl1 Hg1 I2 128(3) . . ? Cl1 Hg1 I4 105.9(18) . 3_755 ? Cl1 Hg1 I4 105.9(18) . . ? I1 Hg2 I4 102.2(2) . 3_655 ? I1 Hg2 I4 102.2(2) . . ? I3 Hg2 I1 127.4(3) . . ? I3 Hg2 I4 112.03(13) . . ? I3 Hg2 I4 112.03(13) . 3_655 ? I4 Hg2 I4 96.21(19) . 3_655 ? Cl2 Hg2 I3 122(2) . . ? Cl2 Hg2 I4 105.6(15) . . ? Hg2 I4 Hg1 99.45(15) . . ? C4 N1 C3 108(2) . . ? C5 N1 C3 108(2) . . ? C5 N1 C4 109(2) . . ? C1 N2 C2 115.4(16) . . ? C1 N2 C6 93(6) . . ? C2 N2 C6 115(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 I2 2.690(6) . ? Hg1 I4 2.881(4) . ? Hg1 I4 2.881(4) 3_755 ? Hg1 I5 2.666(11) . ? Hg1 Cl1 2.40(3) . ? Hg2 I1 2.733(12) . ? Hg2 I3 2.658(6) . ? Hg2 I4 2.863(4) . ? Hg2 I4 2.863(4) 3_655 ? Hg2 Cl2 2.40(3) . ? N1 C3 1.482(14) . ? N1 C4 1.479(14) . ? N1 C5 1.479(14) . ? N2 C1 1.479(14) . ? N2 C2 1.480(14) . ? N2 C6 1.49(3) . ?