Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'John A. Schlueter' _publ_contact_author_address ; Materials Science Division Argonne National Laboratory 9700 S. Cass Ave Argonne IL 60555 UNITED STATES OF AMERICA ; _publ_contact_author_email JASCHLUETER@ANL.GOV _publ_section_title ; Two Alternating BEDT-TTF Packing Motifs in alpha-kappa-(BEDT-TTF)2Hg(SCN)3 ; loop_ _publ_author_name 'John A. Schlueter' 'Martin Dressel' 'Natalia Drichko' 'Urs Geiser' 'Konstantin Petukhov' ; B.Salameh ; 'Michael A. Whited' data_BEDTTTF2HgSCN3 _database_code_depnum_ccdc_archive 'CCDC 634621' _chemical_name_systematic ; ? ; _chemical_name_common 'bis(ethylenedithio)tetrathiafulvalene mercury(ii) thiocyanate' _chemical_melting_point ? _chemical_formula_moiety 'C3 Hg N3 S3, 2(C10 H8 S8)' _chemical_formula_sum 'C23 H16 Hg N3 S19' _chemical_formula_weight 1144.12 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' S S 0.1246 0.1234 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3007(7) _cell_length_b 11.7644(9) _cell_length_c 37.825(3) _cell_angle_alpha 83.566(3) _cell_angle_beta 86.832(3) _cell_angle_gamma 89.997(3) _cell_volume 3664.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1911 _cell_measurement_theta_min 3.004 _cell_measurement_theta_max 26.323 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2236 _exptl_absorpt_coefficient_mu 5.309 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.160 _exptl_absorpt_correction_T_max 0.550 _exptl_absorpt_process_details ; (Sheldrick, 2001) ; _exptl_special_details ; All crystals of the title compound were twinned. The twin law and the unit cell metric caused almost perfect overlap of unrelated reflections on reciprocal lattice layers with even h-index, while in the odd-h layers the twin reflections fell between the main reflections. The data crystal had a main domain corresponding to an estimated 3/4 of the total volume, and the twin contamination was ignored in the analyis. Because of this twinning the agreement factors are relatively poor, and the bonding geometry has larger undertainties than typical in single crystal strucutre determinations, but the amin structural features are nevertheless correct. The data collection nominally covered over a hemisphere of reciprocal space, by a combination of four sets of exposures; each set had a different \f angle for the crystal and each exposure covered 0.3\% in \w. The crystal-to-detector distance was 5.989 cm. Coverage of the unique set was over 98% complete to at least 23\% in \q. Crystal decay was monitored by repeating the initial 50 frames at the end of data collection and analyzing the duplicate reflections. Decay was found to be less than 1%, and no decay correction was therefore applied. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD area detector' _diffrn_measurement_method 'area detector \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 25753 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0624 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 26.37 _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.959 _reflns_number_total 13640 _reflns_number_gt 10925 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Sheldrick, 2001)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2001)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2001)' _computing_publication_material 'SHELXTL (Sheldrick, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The largest residual electron difference density was located half-way between mercury atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25753 _refine_ls_number_parameters 810 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0928 _refine_ls_R_factor_gt 0.0790 _refine_ls_wR_factor_ref 0.2243 _refine_ls_wR_factor_gt 0.2194 _refine_ls_goodness_of_fit_ref 1.611 _refine_ls_restrained_S_all 1.611 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 3.086 _refine_diff_density_min -4.039 _refine_diff_density_rms 0.241 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.4413(3) 0.1995(2) 0.01452(6) 0.0419(6) Uani 1 1 d . . . S2 S 0.2476(3) 0.0111(2) -0.00594(6) 0.0366(5) Uani 1 1 d . . . S3 S 0.3651(3) 0.1036(2) 0.09854(6) 0.0382(5) Uani 1 1 d . . . S4 S 0.1803(3) -0.0855(2) 0.07561(6) 0.0360(5) Uani 1 1 d . . . S5 S 0.4848(3) 0.3209(2) -0.05717(7) 0.0460(6) Uani 1 1 d . . . S6 S 0.2617(3) 0.0929(2) -0.08258(7) 0.0466(6) Uani 1 1 d . . . S7 S 0.2200(4) 0.0785(3) 0.17223(8) 0.0640(9) Uani 1 1 d . . . S8 S 0.0131(3) -0.1498(3) 0.14639(7) 0.0486(6) Uani 1 1 d . . . C1 C 0.3271(10) 0.0765(7) 0.0288(2) 0.0305(19) Uani 1 1 d . . . C2 C 0.2970(10) 0.0357(8) 0.0632(2) 0.0303(19) Uani 1 1 d . . . C3 C 0.4029(10) 0.2038(8) -0.0302(2) 0.0308(19) Uani 1 1 d . . . C4 C 0.3155(10) 0.1163(7) -0.0399(2) 0.0313(19) Uani 1 1 d . . . C5 C 0.2248(11) 0.0310(8) 0.1298(2) 0.035(2) Uani 1 1 d . . . C6 C 0.1463(10) -0.0566(8) 0.1199(2) 0.0292(18) Uani 1 1 d . . . C7 C 0.4017(14) 0.3074(10) -0.0994(3) 0.052(3) Uani 1 1 d . . . H7A H 0.2912 0.3344 -0.0987 0.063 Uiso 1 1 calc R . . H7B H 0.4626 0.3561 -0.1178 0.063 Uiso 1 1 calc R . . C8 C 0.4037(13) 0.1871(9) -0.1090(3) 0.046(2) Uani 1 1 d . . . H8A H 0.5113 0.1565 -0.1063 0.055 Uiso 1 1 calc R . . H8B H 0.3803 0.1885 -0.1339 0.055 Uiso 1 1 calc R . . C9 C 0.137(2) -0.0420(16) 0.2005(4) 0.111(7) Uani 1 1 d . . . H9A H 0.2136 -0.0612 0.2186 0.133 Uiso 1 1 calc R . . H9B H 0.0409 -0.0146 0.2127 0.133 Uiso 1 1 calc R . . C10 C 0.094(2) -0.1429(12) 0.1888(3) 0.089(5) Uani 1 1 d . . . H10C H 0.0155 -0.1794 0.2064 0.107 Uiso 1 1 calc R . . H10B H 0.1889 -0.1908 0.1895 0.107 Uiso 1 1 calc R . . S11 S 0.0507(3) 0.6991(2) 0.01457(6) 0.0416(6) Uani 1 1 d . . . S12 S 0.2541(3) 0.5106(2) -0.00588(6) 0.0376(5) Uani 1 1 d . . . S13 S 0.0863(3) 0.6037(2) 0.09842(6) 0.0383(5) Uani 1 1 d . . . S14 S 0.2820(3) 0.4144(2) 0.07577(6) 0.0370(5) Uani 1 1 d . . . S15 S 0.0436(3) 0.8208(2) -0.05696(7) 0.0468(6) Uani 1 1 d . . . S16 S 0.2795(3) 0.5923(2) -0.08243(7) 0.0478(7) Uani 1 1 d . . . S17 S 0.1928(4) 0.5784(3) 0.17237(7) 0.0623(9) Uani 1 1 d . . . S18 S 0.4132(3) 0.3502(3) 0.14636(7) 0.0497(7) Uani 1 1 d . . . C11 C 0.1574(10) 0.5761(7) 0.0286(2) 0.033(2) Uani 1 1 d . . . C12 C 0.1681(10) 0.5363(8) 0.0635(2) 0.0305(19) Uani 1 1 d . . . C13 C 0.1139(11) 0.7016(8) -0.0303(2) 0.0328(19) Uani 1 1 d . . . C14 C 0.2042(10) 0.6155(7) -0.0395(2) 0.0312(19) Uani 1 1 d . . . C15 C 0.2092(11) 0.5298(9) 0.1303(2) 0.038(2) Uani 1 1 d . . . C16 C 0.2937(11) 0.4430(8) 0.1201(2) 0.034(2) Uani 1 1 d . . . C17 C 0.1491(14) 0.8082(9) -0.0993(3) 0.048(3) Uani 1 1 d . . . H17A H 0.0973 0.8568 -0.1178 0.057 Uiso 1 1 calc R . . H17B H 0.2590 0.8356 -0.0986 0.057 Uiso 1 1 calc R . . C18 C 0.1530(12) 0.6853(8) -0.1092(3) 0.042(2) Uani 1 1 d . . . H18A H 0.1906 0.6867 -0.1340 0.051 Uiso 1 1 calc R . . H18B H 0.0441 0.6545 -0.1068 0.051 Uiso 1 1 calc R . . C19 C 0.281(2) 0.4648(16) 0.2001(4) 0.102(6) Uani 1 1 d . . . H19A H 0.3817 0.4952 0.2072 0.122 Uiso 1 1 calc R . . H19B H 0.2110 0.4527 0.2216 0.122 Uiso 1 1 calc R . . C20 C 0.317(2) 0.3554(13) 0.1904(4) 0.097(6) Uani 1 1 d . . . H20A H 0.2177 0.3115 0.1920 0.116 Uiso 1 1 calc R . . H20B H 0.3871 0.3178 0.2078 0.116 Uiso 1 1 calc R . . S21 S 0.3364(3) 0.58915(19) 0.44796(6) 0.0370(5) Uani 1 1 d . . . S22 S 0.1920(3) 0.36156(19) 0.46838(6) 0.0376(5) Uani 1 1 d . . . S23 S 0.3080(3) 0.6390(2) 0.53046(6) 0.0388(6) Uani 1 1 d . . . S24 S 0.1635(3) 0.41168(19) 0.55056(6) 0.0344(5) Uani 1 1 d . . . S25 S 0.3514(3) 0.57178(19) 0.37006(6) 0.0347(5) Uani 1 1 d . . . S26 S 0.1921(3) 0.29438(19) 0.39645(6) 0.0344(5) Uani 1 1 d . . . S27 S 0.3130(3) 0.70384(19) 0.60260(6) 0.0359(5) Uani 1 1 d . . . S28 S 0.1462(3) 0.42877(19) 0.62781(6) 0.0333(5) Uani 1 1 d . . . C21 C 0.2561(10) 0.4895(7) 0.4820(2) 0.0304(19) Uani 1 1 d . . . C22 C 0.2458(10) 0.5112(8) 0.5170(2) 0.032(2) Uani 1 1 d . . . C23 C 0.3021(10) 0.5048(7) 0.4134(2) 0.0277(18) Uani 1 1 d . . . C24 C 0.2380(10) 0.4018(7) 0.4229(2) 0.0269(18) Uani 1 1 d . . . C25 C 0.2627(10) 0.6005(7) 0.5756(2) 0.0263(18) Uani 1 1 d . . . C26 C 0.1993(10) 0.4944(7) 0.5852(2) 0.0257(17) Uani 1 1 d . . . C27 C 0.2593(11) 0.4767(8) 0.3436(3) 0.036(2) Uani 1 1 d . . . H27A H 0.1437 0.4894 0.3446 0.043 Uiso 1 1 calc R . . H27B H 0.2989 0.4947 0.3190 0.043 Uiso 1 1 calc R . . C28 C 0.2910(10) 0.3502(7) 0.3553(2) 0.0295(19) Uani 1 1 d . . . H28A H 0.4063 0.3398 0.3571 0.035 Uiso 1 1 calc R . . H28B H 0.2575 0.3057 0.3368 0.035 Uiso 1 1 calc R . . C29 C 0.2112(12) 0.6497(8) 0.6444(2) 0.034(2) Uani 1 1 d . . . H29A H 0.2473 0.6929 0.6629 0.041 Uiso 1 1 calc R . . H29B H 0.0962 0.6621 0.6427 0.041 Uiso 1 1 calc R . . C30 C 0.2394(11) 0.5254(7) 0.6550(2) 0.0314(19) Uani 1 1 d . . . H30A H 0.1991 0.5066 0.6796 0.038 Uiso 1 1 calc R . . H30B H 0.3548 0.5120 0.6541 0.038 Uiso 1 1 calc R . . S31 S 1.0726(3) -0.1396(2) 0.46913(6) 0.0403(6) Uani 1 1 d . . . S32 S 0.9379(3) 0.08952(19) 0.44854(6) 0.0368(5) Uani 1 1 d . . . S33 S 1.1113(3) -0.20504(19) 0.39686(6) 0.0351(5) Uani 1 1 d . . . S34 S 0.9623(3) 0.07136(19) 0.37105(6) 0.0353(5) Uani 1 1 d . . . C31 C 1.0015(11) -0.0106(7) 0.4825(2) 0.0331(19) Uani 1 1 d . . . C32 C 1.0496(10) -0.0986(7) 0.4232(2) 0.0297(19) Uani 1 1 d . . . C33 C 0.9921(10) 0.0057(7) 0.4137(2) 0.0275(18) Uani 1 1 d . . . C34 C 1.0319(12) -0.1511(8) 0.3547(2) 0.036(2) Uani 1 1 d . . . H34A H 1.0780 -0.1943 0.3363 0.044 Uiso 1 1 calc R . . H34B H 0.9160 -0.1633 0.3562 0.044 Uiso 1 1 calc R . . C35 C 1.0671(11) -0.0240(8) 0.3440(2) 0.034(2) Uani 1 1 d . . . H35A H 1.0393 -0.0048 0.3195 0.041 Uiso 1 1 calc R . . H35B H 1.1822 -0.0112 0.3450 0.041 Uiso 1 1 calc R . . S41 S 0.4405(3) 0.08805(19) 0.44894(6) 0.0350(5) Uani 1 1 d . . . S42 S 0.5739(3) -0.1379(2) 0.46887(6) 0.0366(5) Uani 1 1 d . . . S43 S 0.4611(3) 0.07142(19) 0.37127(6) 0.0344(5) Uani 1 1 d . . . S44 S 0.6120(3) -0.20471(19) 0.39711(6) 0.0344(5) Uani 1 1 d . . . C41 C 0.5044(11) -0.0109(7) 0.4827(2) 0.0298(18) Uani 1 1 d . . . C42 C 0.4915(10) 0.0053(7) 0.4145(2) 0.0271(18) Uani 1 1 d . . . C43 C 0.5514(10) -0.0978(7) 0.4234(2) 0.0264(18) Uani 1 1 d . . . C44 C 0.5683(12) -0.0238(8) 0.3445(2) 0.035(2) Uani 1 1 d . . . H44A H 0.5418 -0.0052 0.3199 0.042 Uiso 1 1 calc R . . H44B H 0.6832 -0.0112 0.3458 0.042 Uiso 1 1 calc R . . C45 C 0.5311(10) -0.1485(7) 0.3557(2) 0.0269(18) Uani 1 1 d . . . H45A H 0.5735 -0.1926 0.3371 0.032 Uiso 1 1 calc R . . H45B H 0.4149 -0.1589 0.3576 0.032 Uiso 1 1 calc R . . Hg1 Hg 0.61742(6) 0.66403(4) 0.242804(12) 0.05132(14) Uani 1 1 d . . . Hg2 Hg 0.76174(6) 0.16417(4) 0.242671(12) 0.05134(14) Uani 1 1 d . . . S60 S 0.7288(4) 0.6068(2) 0.18529(7) 0.0538(7) Uani 1 1 d . . . C60 C 0.7588(13) 0.4682(9) 0.1941(3) 0.044(2) Uani 1 1 d . . . N60 N 0.7837(13) 0.3705(8) 0.1989(3) 0.061(3) Uani 1 1 d . . . S61 S 0.8590(4) 0.7166(2) 0.27713(8) 0.0608(8) Uani 1 1 d . . . C61 C 0.8215(12) 0.8549(7) 0.2751(2) 0.034(2) Uani 1 1 d . . . N61 N 0.8075(11) 0.9450(9) 0.2737(3) 0.054(2) Uiso 1 1 d . . . S62 S 0.3406(5) 0.6938(3) 0.26606(12) 0.0884(13) Uani 1 1 d . . . C62 C 0.3439(15) 0.8233(12) 0.2727(3) 0.065(4) Uani 1 1 d . . . N62 N 0.3394(18) 0.9187(14) 0.2780(4) 0.104(4) Uiso 1 1 d . . . S70 S 0.6798(4) 0.1070(2) 0.18516(7) 0.0521(7) Uani 1 1 d . . . C70 C 0.6406(13) -0.0319(9) 0.1939(3) 0.043(2) Uani 1 1 d . . . N70 N 0.6137(14) -0.1287(8) 0.1979(3) 0.062(3) Uani 1 1 d . . . S71 S 0.5032(4) 0.2164(2) 0.27690(8) 0.0599(8) Uani 1 1 d . . . C71 C 0.5438(12) 0.3568(9) 0.2745(3) 0.042(2) Uani 1 1 d . . . N71 N 0.5605(12) 0.4560(9) 0.2724(3) 0.063(3) Uiso 1 1 d . . . S72 S 1.0265(5) 0.1937(3) 0.26547(13) 0.0900(14) Uani 1 1 d . . . C72 C 1.0169(14) 0.3318(13) 0.2738(3) 0.063(3) Uani 1 1 d . . . N72 N 1.0182(14) 0.4263(12) 0.2785(3) 0.080(3) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0523(15) 0.0450(15) 0.0288(12) -0.0066(10) -0.0012(10) -0.0154(11) S2 0.0484(14) 0.0361(13) 0.0242(11) -0.0003(9) -0.0003(9) -0.0127(10) S3 0.0423(14) 0.0446(14) 0.0275(12) -0.0021(10) -0.0036(9) -0.0072(10) S4 0.0481(14) 0.0344(13) 0.0252(11) -0.0026(9) -0.0015(9) -0.0035(10) S5 0.0590(16) 0.0422(14) 0.0361(13) -0.0023(11) -0.0001(11) -0.0230(12) S6 0.0591(17) 0.0500(15) 0.0312(13) -0.0042(11) -0.0067(11) -0.0226(12) S7 0.090(2) 0.069(2) 0.0337(14) -0.0178(13) 0.0081(14) -0.0293(17) S8 0.0559(16) 0.0576(17) 0.0309(13) -0.0019(11) 0.0039(11) -0.0160(12) C1 0.028(5) 0.033(5) 0.031(5) -0.008(4) 0.001(4) 0.004(3) C2 0.031(5) 0.034(5) 0.025(4) -0.003(4) 0.002(3) 0.007(4) C3 0.030(5) 0.034(5) 0.029(5) -0.008(4) -0.004(4) 0.001(4) C4 0.029(5) 0.030(5) 0.035(5) -0.006(4) -0.003(4) -0.005(3) C5 0.033(5) 0.030(5) 0.038(5) 0.002(4) 0.004(4) 0.008(4) C6 0.025(4) 0.041(5) 0.024(4) -0.011(4) -0.007(3) -0.002(4) C7 0.072(8) 0.057(7) 0.029(5) -0.011(5) -0.002(5) -0.018(5) C8 0.053(6) 0.054(7) 0.028(5) 0.003(4) 0.005(4) 0.000(5) C9 0.175(18) 0.116(14) 0.036(8) 0.030(8) -0.037(9) -0.075(13) C10 0.173(16) 0.062(9) 0.027(6) 0.018(6) -0.012(8) -0.027(9) S11 0.0494(15) 0.0438(14) 0.0324(12) -0.0075(10) -0.0024(10) 0.0173(11) S12 0.0493(14) 0.0371(13) 0.0256(11) 0.0005(9) -0.0040(10) 0.0144(10) S13 0.0409(14) 0.0446(14) 0.0291(12) -0.0034(10) -0.0015(10) 0.0079(10) S14 0.0495(14) 0.0350(13) 0.0269(11) -0.0058(9) -0.0015(10) 0.0042(10) S15 0.0620(17) 0.0435(15) 0.0349(13) -0.0033(11) -0.0044(11) 0.0241(12) S16 0.0557(17) 0.0536(16) 0.0326(13) -0.0019(11) 0.0040(11) 0.0226(12) S17 0.087(2) 0.070(2) 0.0331(14) -0.0173(13) -0.0108(14) 0.0284(16) S18 0.0577(17) 0.0607(18) 0.0306(13) -0.0013(12) -0.0095(11) 0.0170(13) C11 0.030(5) 0.030(5) 0.038(5) -0.001(4) -0.006(4) -0.005(3) C12 0.033(5) 0.035(5) 0.024(4) -0.007(4) 0.001(3) -0.004(4) C13 0.038(5) 0.035(5) 0.025(4) -0.003(4) 0.000(4) -0.001(4) C14 0.038(5) 0.030(5) 0.027(4) -0.005(4) -0.008(4) 0.002(4) C15 0.044(6) 0.050(6) 0.019(4) -0.005(4) -0.002(4) -0.001(4) C16 0.039(5) 0.039(5) 0.025(5) -0.003(4) -0.008(4) -0.002(4) C17 0.069(7) 0.039(6) 0.034(5) 0.004(4) -0.003(5) 0.003(5) C18 0.046(6) 0.041(6) 0.040(5) -0.006(4) -0.002(4) 0.013(4) C19 0.151(16) 0.106(14) 0.044(8) 0.013(8) -0.003(9) 0.037(11) C20 0.186(18) 0.064(10) 0.041(7) -0.019(7) 0.009(9) 0.016(10) S21 0.0605(16) 0.0264(12) 0.0246(11) -0.0043(9) -0.0030(10) -0.0087(10) S22 0.0622(16) 0.0279(12) 0.0228(11) -0.0034(9) -0.0010(10) -0.0092(10) S23 0.0629(16) 0.0307(12) 0.0219(11) -0.0021(9) 0.0036(10) -0.0142(10) S24 0.0547(15) 0.0267(11) 0.0225(11) -0.0062(8) -0.0019(9) -0.0100(9) S25 0.0527(15) 0.0269(11) 0.0241(11) -0.0040(8) 0.0046(9) -0.0054(9) S26 0.0496(14) 0.0293(12) 0.0250(11) -0.0063(9) -0.0008(9) -0.0090(9) S27 0.0521(15) 0.0286(12) 0.0281(11) -0.0089(9) 0.0005(10) -0.0138(10) S28 0.0507(14) 0.0280(11) 0.0207(10) -0.0045(8) 0.0060(9) -0.0088(9) C21 0.033(5) 0.028(5) 0.030(5) -0.005(3) 0.004(4) -0.008(4) C22 0.034(5) 0.035(5) 0.027(5) -0.005(4) -0.008(4) 0.003(4) C23 0.030(5) 0.030(5) 0.025(4) -0.009(3) 0.004(3) -0.003(3) C24 0.027(5) 0.026(4) 0.028(4) -0.007(3) 0.004(3) -0.001(3) C25 0.036(5) 0.023(4) 0.021(4) -0.003(3) -0.005(3) 0.001(3) C26 0.030(5) 0.028(4) 0.020(4) -0.005(3) 0.002(3) 0.002(3) C27 0.034(5) 0.033(5) 0.041(5) -0.003(4) -0.005(4) -0.001(4) C28 0.035(5) 0.024(4) 0.032(5) -0.011(3) -0.002(4) 0.006(3) C29 0.047(6) 0.033(5) 0.024(4) -0.009(4) 0.001(4) -0.001(4) C30 0.049(6) 0.024(4) 0.021(4) -0.002(3) -0.005(4) 0.003(4) S31 0.0684(17) 0.0276(12) 0.0245(11) -0.0028(9) -0.0001(10) 0.0101(11) S32 0.0572(15) 0.0281(12) 0.0250(11) -0.0050(9) 0.0022(10) 0.0104(10) S33 0.0518(15) 0.0294(12) 0.0251(11) -0.0071(9) -0.0025(10) 0.0095(10) S34 0.0547(15) 0.0282(12) 0.0243(11) -0.0050(9) -0.0088(10) 0.0081(10) C31 0.039(5) 0.023(4) 0.038(5) -0.009(4) 0.004(4) -0.004(4) C32 0.038(5) 0.023(4) 0.030(5) -0.008(3) -0.006(4) -0.001(3) C33 0.031(5) 0.029(5) 0.024(4) -0.005(3) -0.008(3) 0.002(3) C34 0.055(6) 0.026(5) 0.029(5) -0.011(4) 0.002(4) -0.009(4) C35 0.042(5) 0.033(5) 0.027(5) -0.006(4) 0.000(4) -0.001(4) S41 0.0537(15) 0.0274(12) 0.0239(11) -0.0044(9) -0.0004(9) 0.0077(10) S42 0.0572(15) 0.0303(12) 0.0222(11) -0.0015(9) -0.0040(10) 0.0107(10) S43 0.0523(15) 0.0260(11) 0.0258(11) -0.0048(8) -0.0072(10) 0.0079(9) S44 0.0493(14) 0.0270(11) 0.0275(11) -0.0068(9) -0.0010(9) 0.0099(9) C41 0.035(5) 0.029(5) 0.024(4) 0.000(3) 0.002(3) 0.003(4) C42 0.032(5) 0.030(5) 0.019(4) -0.005(3) 0.000(3) 0.000(3) C43 0.031(5) 0.030(5) 0.020(4) -0.008(3) 0.004(3) -0.004(3) C44 0.045(6) 0.031(5) 0.027(5) 0.001(4) 0.001(4) -0.003(4) C45 0.029(5) 0.025(4) 0.028(4) -0.007(3) -0.003(3) 0.001(3) Hg1 0.0656(3) 0.0347(2) 0.0549(3) -0.01389(18) 0.0041(2) -0.00141(18) Hg2 0.0676(3) 0.0350(2) 0.0543(3) -0.01397(18) -0.0115(2) 0.00189(18) S60 0.087(2) 0.0360(14) 0.0360(14) 0.0014(11) 0.0064(13) 0.0063(13) C60 0.053(6) 0.047(7) 0.032(5) -0.007(4) -0.002(4) 0.008(5) N60 0.098(8) 0.026(5) 0.058(6) 0.001(4) -0.012(5) 0.017(5) S61 0.096(2) 0.0328(15) 0.0564(18) -0.0017(12) -0.0323(16) -0.0006(14) C61 0.061(6) 0.022(5) 0.019(4) -0.006(3) -0.007(4) -0.007(4) S62 0.079(3) 0.063(2) 0.111(3) 0.021(2) 0.040(2) 0.0090(18) C62 0.075(9) 0.079(10) 0.039(6) -0.003(6) -0.005(6) 0.041(7) S70 0.083(2) 0.0357(14) 0.0367(14) 0.0024(11) -0.0103(13) -0.0083(12) C70 0.061(7) 0.041(6) 0.028(5) -0.005(4) -0.001(4) 0.001(5) N70 0.106(8) 0.033(5) 0.048(6) -0.003(4) -0.008(5) 0.006(5) S71 0.086(2) 0.0324(14) 0.0574(18) -0.0029(12) 0.0245(15) 0.0001(13) C71 0.048(6) 0.038(6) 0.037(5) 0.007(4) 0.006(4) 0.011(4) S72 0.086(3) 0.059(2) 0.125(3) 0.016(2) -0.055(2) -0.0100(18) C72 0.054(7) 0.089(10) 0.046(7) -0.009(6) 0.005(5) -0.030(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 S1 C3 1.734(9) . ? S1 C1 1.746(9) . ? S2 C4 1.750(9) . ? S2 C1 1.753(9) . ? S3 C2 1.753(9) . ? S3 C5 1.762(9) . ? S4 C2 1.730(9) . ? S4 C6 1.753(8) . ? S5 C3 1.735(9) . ? S5 C7 1.797(10) . ? S6 C4 1.750(9) . ? S6 C8 1.800(10) . ? S7 C5 1.756(10) . ? S7 C9 1.791(14) . ? S8 C6 1.750(9) . ? S8 C10 1.781(13) . ? C1 C2 1.345(12) . ? C3 C4 1.354(12) . ? C5 C6 1.320(13) . ? C7 C8 1.500(15) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.37(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10C 0.9700 . ? C10 H10B 0.9700 . ? S11 C11 1.743(9) . ? S11 C13 1.747(9) . ? S12 C14 1.738(8) . ? S12 C11 1.745(10) . ? S13 C12 1.724(9) . ? S13 C15 1.776(9) . ? S14 C12 1.750(9) . ? S14 C16 1.753(9) . ? S15 C13 1.752(9) . ? S15 C17 1.804(11) . ? S16 C14 1.756(9) . ? S16 C18 1.787(9) . ? S17 C15 1.747(9) . ? S17 C19 1.788(14) . ? S18 C16 1.741(9) . ? S18 C20 1.815(14) . ? C11 C12 1.358(12) . ? C13 C14 1.326(12) . ? C15 C16 1.321(13) . ? C17 C18 1.533(14) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.40(2) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? S21 C21 1.745(9) . ? S21 C23 1.763(8) . ? S22 C21 1.738(9) . ? S22 C24 1.754(8) . ? S23 C22 1.728(9) . ? S23 C25 1.736(8) . ? S24 C22 1.738(9) . ? S24 C26 1.757(8) . ? S25 C23 1.764(8) . ? S25 C27 1.781(9) . ? S26 C24 1.751(9) . ? S26 C28 1.778(9) . ? S27 C25 1.739(8) . ? S27 C29 1.802(9) . ? S28 C26 1.739(8) . ? S28 C30 1.817(9) . ? C21 C22 1.374(12) . ? C23 C24 1.327(11) . ? C25 C26 1.358(11) . ? C27 C28 1.532(12) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.495(12) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? S31 C31 1.746(9) . ? S31 C32 1.772(9) . ? S32 C31 1.746(9) . ? S32 C33 1.772(9) . ? S33 C32 1.745(9) . ? S33 C34 1.807(9) . ? S34 C33 1.737(8) . ? S34 C35 1.794(9) . ? C31 C31 1.375(18) 2_756 ? C32 C33 1.335(12) . ? C34 C35 1.528(12) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? S41 C41 1.736(8) . ? S41 C42 1.745(8) . ? S42 C41 1.726(9) . ? S42 C43 1.751(8) . ? S43 C42 1.763(8) . ? S43 C44 1.796(10) . ? S44 C43 1.746(8) . ? S44 C45 1.797(8) . ? C41 C41 1.357(17) 2_656 ? C42 C43 1.326(12) . ? C44 C45 1.508(12) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? Hg1 S62 2.454(4) . ? Hg1 S60 2.479(3) . ? Hg1 S61 2.560(3) . ? Hg1 N71 2.607(11) . ? Hg2 S72 2.443(3) . ? Hg2 S70 2.477(3) . ? Hg2 S71 2.555(3) . ? S60 C60 1.648(11) . ? C60 N60 1.164(13) . ? S61 C61 1.651(9) . ? C61 N61 1.061(12) . ? S62 C62 1.572(15) . ? C62 N62 1.163(19) . ? S70 C70 1.660(11) . ? C70 N70 1.151(13) . ? S71 C71 1.677(11) . ? C71 N71 1.169(14) . ? S72 C72 1.690(15) . ? C72 N72 1.145(17) . ? 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 C3 S1 C1 96.2(4) . . ? C4 S2 C1 95.5(4) . . ? C2 S3 C5 93.2(4) . . ? C2 S4 C6 94.3(4) . . ? C3 S5 C7 102.8(5) . . ? C4 S6 C8 99.8(4) . . ? C5 S7 C9 102.8(6) . . ? C6 S8 C10 99.8(6) . . ? C2 C1 S1 124.1(7) . . ? C2 C1 S2 121.8(7) . . ? S1 C1 S2 114.0(5) . . ? C1 C2 S4 121.9(7) . . ? C1 C2 S3 123.0(7) . . ? S4 C2 S3 115.1(5) . . ? C4 C3 S1 117.0(7) . . ? C4 C3 S5 128.1(7) . . ? S1 C3 S5 114.9(5) . . ? C3 C4 S6 128.4(7) . . ? C3 C4 S2 117.0(7) . . ? S6 C4 S2 114.7(5) . . ? C6 C5 S7 127.7(7) . . ? C6 C5 S3 117.6(7) . . ? S7 C5 S3 114.5(5) . . ? C5 C6 S8 127.0(7) . . ? C5 C6 S4 117.2(7) . . ? S8 C6 S4 115.7(5) . . ? C8 C7 S5 113.3(8) . . ? C8 C7 H7A 108.9 . . ? S5 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? S5 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C7 C8 S6 113.9(7) . . ? C7 C8 H8A 108.8 . . ? S6 C8 H8A 108.8 . . ? C7 C8 H8B 108.8 . . ? S6 C8 H8B 108.8 . . ? H8A C8 H8B 107.7 . . ? C10 C9 S7 124.3(11) . . ? C10 C9 H9A 106.3 . . ? S7 C9 H9A 106.3 . . ? C10 C9 H9B 106.2 . . ? S7 C9 H9B 106.2 . . ? H9A C9 H9B 106.4 . . ? C9 C10 S8 122.6(10) . . ? C9 C10 H10C 106.7 . . ? S8 C10 H10C 106.7 . . ? C9 C10 H10B 106.7 . . ? S8 C10 H10B 106.7 . . ? H10C C10 H10B 106.6 . . ? C11 S11 C13 95.1(4) . . ? C14 S12 C11 95.3(4) . . ? C12 S13 C15 94.2(4) . . ? C12 S14 C16 94.3(4) . . ? C13 S15 C17 102.1(4) . . ? C14 S16 C18 100.6(4) . . ? C15 S17 C19 102.8(6) . . ? C16 S18 C20 101.9(6) . . ? C12 C11 S11 122.8(7) . . ? C12 C11 S12 122.7(7) . . ? S11 C11 S12 114.5(5) . . ? C11 C12 S13 124.3(7) . . ? C11 C12 S14 120.4(7) . . ? S13 C12 S14 115.1(5) . . ? C14 C13 S11 117.3(7) . . ? C14 C13 S15 129.5(7) . . ? S11 C13 S15 113.1(5) . . ? C13 C14 S12 117.6(7) . . ? C13 C14 S16 127.7(7) . . ? S12 C14 S16 114.7(5) . . ? C16 C15 S17 128.6(7) . . ? C16 C15 S13 116.8(7) . . ? S17 C15 S13 114.5(5) . . ? C15 C16 S18 126.7(7) . . ? C15 C16 S14 117.5(7) . . ? S18 C16 S14 115.8(5) . . ? C18 C17 S15 113.1(7) . . ? C18 C17 H17A 109.0 . . ? S15 C17 H17A 109.0 . . ? C18 C17 H17B 109.0 . . ? S15 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? C17 C18 S16 113.7(7) . . ? C17 C18 H18A 108.8 . . ? S16 C18 H18A 108.8 . . ? C17 C18 H18B 108.8 . . ? S16 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? C20 C19 S17 125.6(12) . . ? C20 C19 H19A 105.9 . . ? S17 C19 H19A 105.9 . . ? C20 C19 H19B 105.9 . . ? S17 C19 H19B 105.9 . . ? H19A C19 H19B 106.2 . . ? C19 C20 S18 116.2(12) . . ? C19 C20 H20A 108.2 . . ? S18 C20 H20A 108.2 . . ? C19 C20 H20B 108.2 . . ? S18 C20 H20B 108.2 . . ? H20A C20 H20B 107.4 . . ? C21 S21 C23 95.1(4) . . ? C21 S22 C24 95.2(4) . . ? C22 S23 C25 95.6(4) . . ? C22 S24 C26 94.9(4) . . ? C23 S25 C27 101.2(4) . . ? C24 S26 C28 100.2(4) . . ? C25 S27 C29 101.4(4) . . ? C26 S28 C30 100.9(4) . . ? C22 C21 S22 122.9(7) . . ? C22 C21 S21 122.0(7) . . ? S22 C21 S21 115.1(5) . . ? C21 C22 S23 122.8(7) . . ? C21 C22 S24 121.5(7) . . ? S23 C22 S24 115.7(5) . . ? C24 C23 S21 116.8(6) . . ? C24 C23 S25 128.3(7) . . ? S21 C23 S25 114.9(5) . . ? C23 C24 S26 129.6(7) . . ? C23 C24 S22 117.7(6) . . ? S26 C24 S22 112.7(5) . . ? C26 C25 S23 117.1(6) . . ? C26 C25 S27 128.7(6) . . ? S23 C25 S27 114.1(5) . . ? C25 C26 S28 128.6(6) . . ? C25 C26 S24 116.5(6) . . ? S28 C26 S24 114.9(5) . . ? C28 C27 S25 113.8(6) . . ? C28 C27 H27A 108.8 . . ? S25 C27 H27A 108.8 . . ? C28 C27 H27B 108.8 . . ? S25 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? C27 C28 S26 115.2(6) . . ? C27 C28 H28A 108.5 . . ? S26 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? S26 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C30 C29 S27 113.7(6) . . ? C30 C29 H29A 108.8 . . ? S27 C29 H29A 108.8 . . ? C30 C29 H29B 108.8 . . ? S27 C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? C29 C30 S28 115.2(6) . . ? C29 C30 H30A 108.5 . . ? S28 C30 H30A 108.5 . . ? C29 C30 H30B 108.5 . . ? S28 C30 H30B 108.5 . . ? H30A C30 H30B 107.5 . . ? C31 S31 C32 94.6(4) . . ? C31 S32 C33 95.0(4) . . ? C32 S33 C34 100.9(4) . . ? C33 S34 C35 101.4(4) . . ? C31 C31 S31 121.6(9) 2_756 . ? C31 C31 S32 122.6(9) 2_756 . ? S31 C31 S32 115.8(5) . . ? C33 C32 S33 129.9(7) . . ? C33 C32 S31 117.7(7) . . ? S33 C32 S31 112.4(5) . . ? C32 C33 S34 128.4(7) . . ? C32 C33 S32 116.7(6) . . ? S34 C33 S32 114.9(5) . . ? C35 C34 S33 113.3(6) . . ? C35 C34 H34A 108.9 . . ? S33 C34 H34A 108.9 . . ? C35 C34 H34B 108.9 . . ? S33 C34 H34B 108.9 . . ? H34A C34 H34B 107.7 . . ? C34 C35 S34 115.2(6) . . ? C34 C35 H35A 108.5 . . ? S34 C35 H35A 108.5 . . ? C34 C35 H35B 108.5 . . ? S34 C35 H35B 108.5 . . ? H35A C35 H35B 107.5 . . ? C41 S41 C42 95.4(4) . . ? C41 S42 C43 95.7(4) . . ? C42 S43 C44 101.1(4) . . ? C43 S44 C45 99.8(4) . . ? C41 C41 S42 123.7(9) 2_656 . ? C41 C41 S41 121.5(9) 2_656 . ? S42 C41 S41 114.7(5) . . ? C43 C42 S41 117.5(6) . . ? C43 C42 S43 127.3(7) . . ? S41 C42 S43 115.2(5) . . ? C42 C43 S44 130.7(7) . . ? C42 C43 S42 116.6(6) . . ? S44 C43 S42 112.6(5) . . ? C45 C44 S43 113.8(6) . . ? C45 C44 H44A 108.8 . . ? S43 C44 H44A 108.8 . . ? C45 C44 H44B 108.8 . . ? S43 C44 H44B 108.8 . . ? H44A C44 H44B 107.7 . . ? C44 C45 S44 114.5(6) . . ? C44 C45 H45A 108.6 . . ? S44 C45 H45A 108.6 . . ? C44 C45 H45B 108.6 . . ? S44 C45 H45B 108.6 . . ? H45A C45 H45B 107.6 . . ? S62 Hg1 S60 132.42(15) . . ? S62 Hg1 S61 120.66(15) . . ? S60 Hg1 S61 106.57(11) . . ? S62 Hg1 N71 82.3(2) . . ? S60 Hg1 N71 95.3(2) . . ? S61 Hg1 N71 100.3(2) . . ? S72 Hg2 S70 132.00(15) . . ? S72 Hg2 S71 121.06(15) . . ? S70 Hg2 S71 106.59(11) . . ? C60 S60 Hg1 103.6(4) . . ? N60 C60 S60 177.0(10) . . ? C61 S61 Hg1 96.6(3) . . ? N61 C61 S61 175.5(10) . . ? C62 S62 Hg1 102.3(5) . . ? N62 C62 S62 177.1(15) . . ? C70 S70 Hg2 104.1(3) . . ? N70 C70 S70 176.0(9) . . ? C71 S71 Hg2 95.9(4) . . ? N71 C71 S71 175.2(10) . . ? C71 N71 Hg1 158.3(9) . . ? C72 S72 Hg2 102.1(4) . . ? N72 C72 S72 176.4(13) . . ? 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 C3 S1 C1 C2 -172.9(8) . . . . ? C3 S1 C1 S2 5.2(5) . . . . ? C4 S2 C1 C2 173.6(7) . . . . ? C4 S2 C1 S1 -4.5(5) . . . . ? S1 C1 C2 S4 179.0(5) . . . . ? S2 C1 C2 S4 1.1(11) . . . . ? S1 C1 C2 S3 1.6(11) . . . . ? S2 C1 C2 S3 -176.3(5) . . . . ? C6 S4 C2 C1 -162.8(7) . . . . ? C6 S4 C2 S3 14.8(5) . . . . ? C5 S3 C2 C1 161.2(7) . . . . ? C5 S3 C2 S4 -16.3(5) . . . . ? C1 S1 C3 C4 -4.1(8) . . . . ? C1 S1 C3 S5 176.6(5) . . . . ? C7 S5 C3 C4 7.7(10) . . . . ? C7 S5 C3 S1 -173.1(6) . . . . ? S1 C3 C4 S6 -177.8(5) . . . . ? S5 C3 C4 S6 1.4(13) . . . . ? S1 C3 C4 S2 1.5(10) . . . . ? S5 C3 C4 S2 -179.3(5) . . . . ? C8 S6 C4 C3 17.2(10) . . . . ? C8 S6 C4 S2 -162.1(5) . . . . ? C1 S2 C4 C3 1.9(8) . . . . ? C1 S2 C4 S6 -178.7(5) . . . . ? C9 S7 C5 C6 16.9(12) . . . . ? C9 S7 C5 S3 -157.3(8) . . . . ? C2 S3 C5 C6 12.2(8) . . . . ? C2 S3 C5 S7 -172.9(5) . . . . ? S7 C5 C6 S8 0.6(13) . . . . ? S3 C5 C6 S8 174.7(5) . . . . ? S7 C5 C6 S4 -178.2(5) . . . . ? S3 C5 C6 S4 -4.1(10) . . . . ? C10 S8 C6 C5 -28.6(10) . . . . ? C10 S8 C6 S4 150.2(7) . . . . ? C2 S4 C6 C5 -6.4(8) . . . . ? C2 S4 C6 S8 174.6(5) . . . . ? C3 S5 C7 C8 -43.0(9) . . . . ? S5 C7 C8 S6 71.1(10) . . . . ? C4 S6 C8 C7 -52.9(8) . . . . ? C5 S7 C9 C10 1(2) . . . . ? S7 C9 C10 S8 -34(3) . . . . ? C6 S8 C10 C9 45.3(19) . . . . ? C13 S11 C11 C12 173.1(8) . . . . ? C13 S11 C11 S12 -5.1(6) . . . . ? C14 S12 C11 C12 -173.6(8) . . . . ? C14 S12 C11 S11 4.6(6) . . . . ? S11 C11 C12 S13 -2.7(12) . . . . ? S12 C11 C12 S13 175.4(5) . . . . ? S11 C11 C12 S14 -178.2(5) . . . . ? S12 C11 C12 S14 -0.1(11) . . . . ? C15 S13 C12 C11 -161.2(8) . . . . ? C15 S13 C12 S14 14.5(6) . . . . ? C16 S14 C12 C11 162.3(8) . . . . ? C16 S14 C12 S13 -13.5(6) . . . . ? C11 S11 C13 C14 3.9(8) . . . . ? C11 S11 C13 S15 -176.7(5) . . . . ? C17 S15 C13 C14 -8.0(11) . . . . ? C17 S15 C13 S11 172.8(5) . . . . ? S11 C13 C14 S12 -1.3(11) . . . . ? S15 C13 C14 S12 179.4(6) . . . . ? S11 C13 C14 S16 177.8(5) . . . . ? S15 C13 C14 S16 -1.5(14) . . . . ? C11 S12 C14 C13 -2.0(8) . . . . ? C11 S12 C14 S16 178.8(5) . . . . ? C18 S16 C14 C13 -17.3(10) . . . . ? C18 S16 C14 S12 161.9(6) . . . . ? C19 S17 C15 C16 -12.2(13) . . . . ? C19 S17 C15 S13 164.1(8) . . . . ? C12 S13 C15 C16 -10.4(9) . . . . ? C12 S13 C15 S17 172.9(6) . . . . ? S17 C15 C16 S18 0.7(15) . . . . ? S13 C15 C16 S18 -175.5(6) . . . . ? S17 C15 C16 S14 178.9(6) . . . . ? S13 C15 C16 S14 2.7(11) . . . . ? C20 S18 C16 C15 26.9(11) . . . . ? C20 S18 C16 S14 -151.3(7) . . . . ? C12 S14 C16 C15 6.4(9) . . . . ? C12 S14 C16 S18 -175.2(6) . . . . ? C13 S15 C17 C18 42.7(8) . . . . ? S15 C17 C18 S16 -70.4(9) . . . . ? C14 S16 C18 C17 52.4(8) . . . . ? C15 S17 C19 C20 -13(2) . . . . ? S17 C19 C20 S18 44(2) . . . . ? C16 S18 C20 C19 -47.2(16) . . . . ? C24 S22 C21 C22 178.4(7) . . . . ? C24 S22 C21 S21 -2.0(6) . . . . ? C23 S21 C21 C22 -178.0(7) . . . . ? C23 S21 C21 S22 2.4(6) . . . . ? S22 C21 C22 S23 -179.4(5) . . . . ? S21 C21 C22 S23 1.0(11) . . . . ? S22 C21 C22 S24 -1.1(11) . . . . ? S21 C21 C22 S24 179.3(5) . . . . ? C25 S23 C22 C21 -178.8(7) . . . . ? C25 S23 C22 S24 2.8(6) . . . . ? C26 S24 C22 C21 177.7(7) . . . . ? C26 S24 C22 S23 -3.8(5) . . . . ? C21 S21 C23 C24 -1.9(7) . . . . ? C21 S21 C23 S25 175.8(5) . . . . ? C27 S25 C23 C24 10.1(9) . . . . ? C27 S25 C23 S21 -167.3(5) . . . . ? S21 C23 C24 S26 -178.2(5) . . . . ? S25 C23 C24 S26 4.4(13) . . . . ? S21 C23 C24 S22 0.9(9) . . . . ? S25 C23 C24 S22 -176.5(5) . . . . ? C28 S26 C24 C23 11.0(9) . . . . ? C28 S26 C24 S22 -168.2(5) . . . . ? C21 S22 C24 C23 0.7(7) . . . . ? C21 S22 C24 S26 180.0(5) . . . . ? C22 S23 C25 C26 -0.2(7) . . . . ? C22 S23 C25 S27 177.6(5) . . . . ? C29 S27 C25 C26 -14.6(9) . . . . ? C29 S27 C25 S23 168.0(5) . . . . ? S23 C25 C26 S28 178.2(5) . . . . ? S27 C25 C26 S28 0.7(12) . . . . ? S23 C25 C26 S24 -2.5(9) . . . . ? S27 C25 C26 S24 -179.9(5) . . . . ? C30 S28 C26 C25 -12.2(9) . . . . ? C30 S28 C26 S24 168.4(5) . . . . ? C22 S24 C26 C25 3.8(7) . . . . ? C22 S24 C26 S28 -176.8(5) . . . . ? C23 S25 C27 C28 -45.4(8) . . . . ? S25 C27 C28 S26 70.4(8) . . . . ? C24 S26 C28 C27 -47.3(7) . . . . ? C25 S27 C29 C30 47.8(8) . . . . ? S27 C29 C30 S28 -69.3(8) . . . . ? C26 S28 C30 C29 46.4(8) . . . . ? C32 S31 C31 C31 -176.9(11) . . . 2_756 ? C32 S31 C31 S32 2.3(6) . . . . ? C33 S32 C31 C31 175.9(11) . . . 2_756 ? C33 S32 C31 S31 -3.2(6) . . . . ? C34 S33 C32 C33 -13.3(10) . . . . ? C34 S33 C32 S31 167.8(5) . . . . ? C31 S31 C32 C33 0.1(8) . . . . ? C31 S31 C32 S33 179.1(5) . . . . ? S33 C32 C33 S34 -1.0(14) . . . . ? S31 C32 C33 S34 177.8(5) . . . . ? S33 C32 C33 S32 178.8(5) . . . . ? S31 C32 C33 S32 -2.4(10) . . . . ? C35 S34 C33 C32 -11.6(10) . . . . ? C35 S34 C33 S32 168.5(5) . . . . ? C31 S32 C33 C32 3.3(8) . . . . ? C31 S32 C33 S34 -176.8(5) . . . . ? C32 S33 C34 C35 46.4(8) . . . . ? S33 C34 C35 S34 -68.8(8) . . . . ? C33 S34 C35 C34 46.2(8) . . . . ? C43 S42 C41 C41 -178.9(11) . . . 2_656 ? C43 S42 C41 S41 2.6(6) . . . . ? C42 S41 C41 C41 178.7(11) . . . 2_656 ? C42 S41 C41 S42 -2.9(6) . . . . ? C41 S41 C42 C43 2.1(8) . . . . ? C41 S41 C42 S43 -176.4(5) . . . . ? C44 S43 C42 C43 -11.1(9) . . . . ? C44 S43 C42 S41 167.3(5) . . . . ? S41 C42 C43 S44 178.6(5) . . . . ? S43 C42 C43 S44 -3.0(14) . . . . ? S41 C42 C43 S42 -0.6(10) . . . . ? S43 C42 C43 S42 177.7(5) . . . . ? C45 S44 C43 C42 -11.6(10) . . . . ? C45 S44 C43 S42 167.7(5) . . . . ? C41 S42 C43 C42 -1.2(8) . . . . ? C41 S42 C43 S44 179.4(5) . . . . ? C42 S43 C44 C45 46.8(7) . . . . ? S43 C44 C45 S44 -71.0(8) . . . . ? C43 S44 C45 C44 47.7(7) . . . . ? S62 Hg1 S60 C60 -97.6(4) . . . . ? S61 Hg1 S60 C60 89.3(4) . . . . ? N71 Hg1 S60 C60 -13.1(5) . . . . ? S62 Hg1 S61 C61 -62.4(4) . . . . ? S60 Hg1 S61 C61 111.7(4) . . . . ? N71 Hg1 S61 C61 -149.5(4) . . . . ? S60 Hg1 S62 C62 -119.1(5) . . . . ? S61 Hg1 S62 C62 53.2(5) . . . . ? N71 Hg1 S62 C62 150.7(5) . . . . ? S72 Hg2 S70 C70 99.0(4) . . . . ? S71 Hg2 S70 C70 -87.9(4) . . . . ? S72 Hg2 S71 C71 62.5(4) . . . . ? S70 Hg2 S71 C71 -111.5(4) . . . . ? S62 Hg1 N71 C71 119(2) . . . . ? S60 Hg1 N71 C71 -13(2) . . . . ? S61 Hg1 N71 C71 -121(2) . . . . ? S70 Hg2 S72 C72 120.8(5) . . . . ? S71 Hg2 S72 C72 -51.4(5) . . . . ? #===End