# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_B(6MeOQ)ET-091208-55 _database_code_depnum_ccdc_archive 'CCDC 924739' #TrackingRef 'web_deposit_cif_file_0_YujiMikata_1361091407.6-MeOBQETCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H24 N2 O2 S2' _chemical_formula_moiety 'C24 H24 N2 O2 S2' _chemical_formula_weight 436.59 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 45.859(4) _cell_length_b 6.0059(4) _cell_length_c 15.7820(10) _cell_angle_alpha 90.0000 _cell_angle_beta 105.080(4) _cell_angle_gamma 90.0000 _cell_volume 4197.1(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 4772 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.54 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour orange _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.160 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1840.00 _exptl_absorpt_coefficient_mu 0.278 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.835 _exptl_absorpt_correction_T_max 0.956 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 19768 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -59 _diffrn_reflns_limit_h_max 59 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4804 _reflns_number_gt 4407 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.1105 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 4804 _refine_ls_number_parameters 367 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^+4.6966P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.290 _refine_diff_density_min -0.440 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.764193(9) 1.04903(7) 0.07820(3) 0.02592(12) Uani 1.0 8 d . . . S2 S 0.793365(9) 0.52795(7) 0.28254(3) 0.02601(12) Uani 1.0 8 d . . . O1 O 0.95271(2) 1.3339(2) 0.26239(8) 0.0279(3) Uani 1.0 8 d . . . O2 O 0.98197(3) 0.1886(3) 0.57257(8) 0.0320(3) Uani 1.0 8 d . . . N1 N 0.84074(3) 0.9719(3) 0.10735(9) 0.0222(3) Uani 1.0 8 d . . . N2 N 0.87692(3) 0.4965(3) 0.34370(9) 0.0229(3) Uani 1.0 8 d . . . C1 C 0.78197(4) 0.9096(3) 0.18089(10) 0.0239(3) Uani 1.0 8 d . . . C2 C 0.77260(3) 0.6670(3) 0.18247(11) 0.0244(3) Uani 1.0 8 d . . . C3 C 0.79023(4) 0.9723(3) 0.01301(11) 0.0262(4) Uani 1.0 8 d . . . C4 C 0.82043(3) 1.0822(3) 0.04671(10) 0.0225(3) Uani 1.0 8 d . . . C5 C 0.82588(4) 1.2971(3) 0.01689(10) 0.0240(4) Uani 1.0 8 d . . . C6 C 0.85337(4) 1.3959(3) 0.04922(10) 0.0234(3) Uani 1.0 8 d . . . C7 C 0.90478(3) 1.3764(3) 0.15181(10) 0.0225(3) Uani 1.0 8 d . . . C8 C 0.92440(3) 1.2630(3) 0.21854(10) 0.0232(3) Uani 1.0 8 d . . . C9 C 0.91632(4) 1.0576(3) 0.24909(11) 0.0256(4) Uani 1.0 8 d . . . C10 C 0.88897(4) 0.9615(3) 0.21154(11) 0.0252(4) Uani 1.0 8 d . . . C11 C 0.86806(3) 1.0723(3) 0.14222(10) 0.0208(3) Uani 1.0 8 d . . . C12 C 0.87576(3) 1.2836(3) 0.11403(10) 0.0208(3) Uani 1.0 8 d . . . C13 C 0.96091(5) 1.5522(4) 0.24346(15) 0.0380(5) Uani 1.0 8 d . . . C14 C 0.82716(4) 0.4592(3) 0.24756(10) 0.0250(4) Uani 1.0 8 d . . . C15 C 0.85232(3) 0.3732(3) 0.32186(10) 0.0222(3) Uani 1.0 8 d . . . C16 C 0.84985(4) 0.1653(3) 0.36215(10) 0.0244(4) Uani 1.0 8 d . . . C17 C 0.87418(4) 0.0819(3) 0.42409(10) 0.0242(4) Uani 1.0 8 d . . . C18 C 0.92828(4) 0.1243(3) 0.50591(10) 0.0248(4) Uani 1.0 8 d . . . C19 C 0.95425(3) 0.2486(3) 0.51995(10) 0.0262(4) Uani 1.0 8 d . . . C20 C 0.95421(4) 0.4584(3) 0.47927(11) 0.0279(4) Uani 1.0 8 d . . . C21 C 0.92832(4) 0.5408(3) 0.42455(11) 0.0267(4) Uani 1.0 8 d . . . C22 C 0.90139(3) 0.4140(3) 0.40506(10) 0.0217(3) Uani 1.0 8 d . . . C23 C 0.90136(3) 0.2051(3) 0.44667(9) 0.0213(3) Uani 1.0 8 d . . . C24 C 0.98386(5) -0.0203(4) 0.61677(16) 0.0434(5) Uani 1.0 8 d . . . H1 H 0.7762(5) 0.995(4) 0.2278(14) 0.032(6) Uiso 1.0 8 d . . . H2 H 0.8041(5) 0.922(4) 0.1915(14) 0.032(6) Uiso 1.0 8 d . . . H3 H 0.7764(5) 0.586(4) 0.1328(14) 0.027(5) Uiso 1.0 8 d . . . H4 H 0.7503(5) 0.656(4) 0.1815(13) 0.031(5) Uiso 1.0 8 d . . . H5 H 0.7921(5) 0.810(4) 0.0105(13) 0.026(5) Uiso 1.0 8 d . . . H6 H 0.7806(5) 1.025(4) -0.0479(16) 0.040(6) Uiso 1.0 8 d . . . H7 H 0.8107(5) 1.374(4) -0.0262(14) 0.036(6) Uiso 1.0 8 d . . . H8 H 0.8581(5) 1.540(4) 0.0308(13) 0.026(5) Uiso 1.0 8 d . . . H9 H 0.9100(5) 1.516(4) 0.1315(14) 0.028(5) Uiso 1.0 8 d . . . H10 H 0.9305(5) 0.989(3) 0.2982(13) 0.021(5) Uiso 1.0 8 d . . . H11 H 0.8835(5) 0.822(4) 0.2331(14) 0.037(6) Uiso 1.0 8 d . . . H12 H 0.9649(6) 1.553(4) 0.1844(18) 0.050(7) Uiso 1.0 8 d . . . H13 H 0.9793(6) 1.585(4) 0.2859(17) 0.049(7) Uiso 1.0 8 d . . . H14 H 0.9454(6) 1.662(5) 0.2480(16) 0.053(7) Uiso 1.0 8 d . . . H15 H 0.8213(4) 0.342(4) 0.2022(13) 0.024(5) Uiso 1.0 8 d . . . H16 H 0.8332(5) 0.592(4) 0.2226(13) 0.028(5) Uiso 1.0 8 d . . . H17 H 0.8320(5) 0.077(4) 0.3442(13) 0.026(5) Uiso 1.0 8 d . . . H18 H 0.8735(5) -0.057(4) 0.4499(15) 0.035(6) Uiso 1.0 8 d . . . H19 H 0.9284(5) -0.019(4) 0.5341(15) 0.033(6) Uiso 1.0 8 d . . . H20 H 0.9721(5) 0.541(4) 0.4901(15) 0.034(6) Uiso 1.0 8 d . . . H21 H 0.9279(5) 0.687(4) 0.3959(14) 0.036(6) Uiso 1.0 8 d . . . H22 H 0.9701(6) -0.019(5) 0.6585(18) 0.051(7) Uiso 1.0 8 d . . . H23 H 0.9786(5) -0.141(4) 0.5753(15) 0.042(6) Uiso 1.0 8 d . . . H24 H 1.0047(6) -0.039(4) 0.6489(18) 0.052(7) Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0199(2) 0.0283(3) 0.0285(3) 0.00269(14) 0.00435(15) 0.00415(15) S2 0.0224(2) 0.0345(3) 0.0215(2) 0.00214(15) 0.00639(15) 0.00428(15) O1 0.0201(6) 0.0322(7) 0.0287(6) -0.0023(5) 0.0017(5) 0.0001(5) O2 0.0221(6) 0.0364(7) 0.0328(7) 0.0030(5) -0.0012(5) 0.0004(6) N1 0.0212(7) 0.0221(7) 0.0234(7) 0.0012(5) 0.0062(5) -0.0004(5) N2 0.0231(7) 0.0234(7) 0.0226(7) 0.0011(5) 0.0067(6) 0.0018(5) C1 0.0211(8) 0.0272(8) 0.0221(8) 0.0010(6) 0.0036(6) -0.0013(6) C2 0.0196(7) 0.0274(8) 0.0243(8) -0.0006(6) 0.0025(6) 0.0010(7) C3 0.0225(8) 0.0308(9) 0.0243(8) -0.0028(7) 0.0040(6) -0.0025(7) C4 0.0207(7) 0.0279(8) 0.0191(7) 0.0002(6) 0.0056(6) -0.0028(6) C5 0.0240(8) 0.0279(8) 0.0190(7) 0.0032(6) 0.0036(6) 0.0030(6) C6 0.0254(8) 0.0248(8) 0.0211(7) 0.0017(6) 0.0082(6) 0.0029(6) C7 0.0225(7) 0.0217(8) 0.0244(8) 0.0010(6) 0.0077(6) 0.0011(6) C8 0.0189(7) 0.0268(8) 0.0237(8) -0.0000(6) 0.0051(6) -0.0025(6) C9 0.0227(8) 0.0286(9) 0.0243(8) 0.0035(7) 0.0043(6) 0.0040(7) C10 0.0236(8) 0.0255(8) 0.0269(8) 0.0027(6) 0.0071(7) 0.0038(7) C11 0.0196(7) 0.0226(8) 0.0211(7) 0.0014(6) 0.0069(6) -0.0004(6) C12 0.0205(7) 0.0227(8) 0.0202(7) 0.0012(6) 0.0066(6) -0.0004(6) C13 0.0277(9) 0.0375(11) 0.0444(12) -0.0102(8) 0.0015(8) 0.0017(9) C14 0.0247(8) 0.0308(9) 0.0202(8) 0.0019(7) 0.0070(6) 0.0033(7) C15 0.0222(7) 0.0248(8) 0.0199(7) 0.0022(6) 0.0062(6) 0.0003(6) C16 0.0231(8) 0.0268(8) 0.0230(8) -0.0039(6) 0.0053(6) -0.0006(6) C17 0.0270(8) 0.0229(8) 0.0228(8) -0.0027(6) 0.0066(6) 0.0024(6) C18 0.0274(8) 0.0224(8) 0.0232(8) 0.0013(7) 0.0041(6) 0.0010(6) C19 0.0210(7) 0.0314(9) 0.0243(8) 0.0034(7) 0.0024(6) -0.0030(7) C20 0.0222(8) 0.0306(9) 0.0305(9) -0.0052(7) 0.0059(7) -0.0020(7) C21 0.0272(8) 0.0254(9) 0.0280(9) -0.0037(7) 0.0080(7) 0.0006(7) C22 0.0222(7) 0.0235(8) 0.0198(7) 0.0004(6) 0.0063(6) 0.0001(6) C23 0.0231(7) 0.0221(8) 0.0182(7) 0.0004(6) 0.0046(6) -0.0004(6) C24 0.0382(11) 0.0333(11) 0.0473(12) 0.0070(9) -0.0096(10) 0.0026(9) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 C1 1.8179(16) yes . . S1 C3 1.826(2) yes . . S2 C2 1.8210(16) yes . . S2 C14 1.823(2) yes . . O1 C8 1.3705(16) yes . . O1 C13 1.417(3) yes . . O2 C19 1.3734(18) yes . . O2 C24 1.427(3) yes . . N1 C4 1.3259(19) yes . . N1 C11 1.3702(19) yes . . N2 C15 1.318(2) yes . . N2 C22 1.3700(18) yes . . C1 C2 1.521(3) yes . . C3 C4 1.501(3) yes . . C4 C5 1.418(3) yes . . C5 C6 1.366(3) yes . . C6 C12 1.418(2) yes . . C7 C8 1.375(2) yes . . C7 C12 1.4229(19) yes . . C8 C9 1.409(3) yes . . C9 C10 1.368(3) yes . . C10 C11 1.419(2) yes . . C11 C12 1.419(3) yes . . C14 C15 1.506(2) yes . . C15 C16 1.419(3) yes . . C16 C17 1.372(3) yes . . C17 C23 1.413(3) yes . . C18 C19 1.374(3) yes . . C18 C23 1.426(2) yes . . C19 C20 1.414(3) yes . . C20 C21 1.366(3) yes . . C21 C22 1.415(3) yes . . C22 C23 1.417(3) yes . . C1 H1 0.99(3) no . . C1 H2 0.99(3) no . . C2 H3 0.98(3) no . . C2 H4 1.02(3) no . . C3 H5 0.98(2) no . . C3 H6 1.00(3) no . . C5 H7 0.95(2) no . . C6 H8 0.96(2) no . . C7 H9 0.95(3) no . . C9 H10 0.966(18) no . . C10 H11 0.96(3) no . . C13 H12 0.99(3) no . . C13 H13 0.95(3) no . . C13 H14 0.98(3) no . . C14 H15 0.989(19) no . . C14 H16 0.96(3) no . . C16 H17 0.96(2) no . . C17 H18 0.93(3) no . . C18 H19 0.97(3) no . . C20 H20 0.94(3) no . . C21 H21 0.98(3) no . . C24 H22 1.02(3) no . . C24 H23 0.96(3) no . . C24 H24 0.96(3) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 S1 C3 100.29(9) yes . . . C2 S2 C14 97.77(8) yes . . . C8 O1 C13 116.72(13) yes . . . C19 O2 C24 117.08(15) yes . . . C4 N1 C11 117.86(14) yes . . . C15 N2 C22 118.00(14) yes . . . S1 C1 C2 113.12(11) yes . . . S2 C2 C1 111.55(10) yes . . . S1 C3 C4 111.57(12) yes . . . N1 C4 C3 116.51(15) yes . . . N1 C4 C5 122.87(14) yes . . . C3 C4 C5 120.57(13) yes . . . C4 C5 C6 119.76(14) yes . . . C5 C6 C12 119.18(16) yes . . . C8 C7 C12 118.77(15) yes . . . O1 C8 C7 125.32(15) yes . . . O1 C8 C9 113.47(13) yes . . . C7 C8 C9 121.21(14) yes . . . C8 C9 C10 120.96(15) yes . . . C9 C10 C11 119.71(16) yes . . . N1 C11 C10 117.84(15) yes . . . N1 C11 C12 122.93(13) yes . . . C10 C11 C12 119.20(13) yes . . . C6 C12 C7 122.60(15) yes . . . C6 C12 C11 117.33(13) yes . . . C7 C12 C11 120.06(13) yes . . . S2 C14 C15 112.42(12) yes . . . N2 C15 C14 116.16(15) yes . . . N2 C15 C16 122.68(13) yes . . . C14 C15 C16 121.08(14) yes . . . C15 C16 C17 119.69(16) yes . . . C16 C17 C23 119.28(16) yes . . . C19 C18 C23 119.14(15) yes . . . O2 C19 C18 125.58(16) yes . . . O2 C19 C20 113.59(14) yes . . . C18 C19 C20 120.83(14) yes . . . C19 C20 C21 120.53(16) yes . . . C20 C21 C22 120.56(16) yes . . . N2 C22 C21 117.86(15) yes . . . N2 C22 C23 123.27(13) yes . . . C21 C22 C23 118.81(13) yes . . . C17 C23 C18 122.93(15) yes . . . C17 C23 C22 117.00(12) yes . . . C18 C23 C22 120.03(14) yes . . . S1 C1 H1 106.3(12) no . . . S1 C1 H2 108.5(13) no . . . C2 C1 H1 110.7(13) no . . . C2 C1 H2 110.7(12) no . . . H1 C1 H2 107.2(17) no . . . S2 C2 H3 107.9(11) no . . . S2 C2 H4 106.3(12) no . . . C1 C2 H3 110.6(13) no . . . C1 C2 H4 110.2(12) no . . . H3 C2 H4 110.2(16) no . . . S1 C3 H5 110.6(13) no . . . S1 C3 H6 105.8(15) no . . . C4 C3 H5 111.6(11) no . . . C4 C3 H6 109.6(14) no . . . H5 C3 H6 107.4(17) no . . . C4 C5 H7 121.2(14) no . . . C6 C5 H7 119.1(14) no . . . C5 C6 H8 122.8(11) no . . . C12 C6 H8 118.0(11) no . . . C8 C7 H9 121.5(11) no . . . C12 C7 H9 119.7(11) no . . . C8 C9 H10 118.0(12) no . . . C10 C9 H10 121.1(12) no . . . C9 C10 H11 120.6(12) no . . . C11 C10 H11 119.7(12) no . . . O1 C13 H12 109.1(15) no . . . O1 C13 H13 106.2(15) no . . . O1 C13 H14 111.5(16) no . . . H12 C13 H13 108(3) no . . . H12 C13 H14 112(2) no . . . H13 C13 H14 110(2) no . . . S2 C14 H15 106.6(12) no . . . S2 C14 H16 107.2(13) no . . . C15 C14 H15 109.3(11) no . . . C15 C14 H16 111.0(11) no . . . H15 C14 H16 110.2(17) no . . . C15 C16 H17 121.3(12) no . . . C17 C16 H17 118.9(12) no . . . C16 C17 H18 121.6(13) no . . . C23 C17 H18 119.1(13) no . . . C19 C18 H19 120.5(12) no . . . C23 C18 H19 120.3(12) no . . . C19 C20 H20 119.4(13) no . . . C21 C20 H20 120.0(13) no . . . C20 C21 H21 121.6(12) no . . . C22 C21 H21 117.8(12) no . . . O2 C24 H22 109.7(14) no . . . O2 C24 H23 110.8(15) no . . . O2 C24 H24 106.7(16) no . . . H22 C24 H23 111(2) no . . . H22 C24 H24 111(3) no . . . H23 C24 H24 108(2) no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 S1 C3 C4 -68.35(12) no . . . . C3 S1 C1 C2 -85.32(13) no . . . . C2 S2 C14 C15 170.22(10) no . . . . C14 S2 C2 C1 -83.54(11) no . . . . C13 O1 C8 C7 7.2(3) no . . . . C13 O1 C8 C9 -171.90(15) no . . . . C24 O2 C19 C18 -0.4(3) no . . . . C24 O2 C19 C20 179.42(16) no . . . . C4 N1 C11 C10 175.55(14) no . . . . C4 N1 C11 C12 -2.3(3) no . . . . C11 N1 C4 C3 -177.15(13) no . . . . C11 N1 C4 C5 0.1(3) no . . . . C15 N2 C22 C21 176.34(14) no . . . . C15 N2 C22 C23 -0.8(3) no . . . . C22 N2 C15 C14 -173.81(13) no . . . . C22 N2 C15 C16 3.0(3) no . . . . S1 C1 C2 S2 175.07(9) no . . . . S1 C3 C4 N1 89.64(15) no . . . . S1 C3 C4 C5 -87.69(16) no . . . . N1 C4 C5 C6 1.9(3) no . . . . C3 C4 C5 C6 179.07(15) no . . . . C4 C5 C6 C12 -1.7(3) no . . . . C5 C6 C12 C7 -179.14(15) no . . . . C5 C6 C12 C11 -0.4(3) no . . . . C8 C7 C12 C6 175.58(14) no . . . . C8 C7 C12 C11 -3.2(3) no . . . . C12 C7 C8 O1 -178.46(14) no . . . . C12 C7 C8 C9 0.5(3) no . . . . O1 C8 C9 C10 -179.03(14) no . . . . C7 C8 C9 C10 1.9(3) no . . . . C8 C9 C10 C11 -1.6(3) no . . . . C9 C10 C11 N1 -179.01(16) no . . . . C9 C10 C11 C12 -1.1(3) no . . . . N1 C11 C12 C6 2.5(3) no . . . . N1 C11 C12 C7 -178.73(14) no . . . . C10 C11 C12 C6 -175.38(14) no . . . . C10 C11 C12 C7 3.4(3) no . . . . S2 C14 C15 N2 -115.91(14) no . . . . S2 C14 C15 C16 67.22(17) no . . . . N2 C15 C16 C17 -2.6(3) no . . . . C14 C15 C16 C17 174.02(14) no . . . . C15 C16 C17 C23 -0.0(3) no . . . . C16 C17 C23 C18 -175.73(15) no . . . . C16 C17 C23 C22 2.0(3) no . . . . C19 C18 C23 C17 175.87(14) no . . . . C19 C18 C23 C22 -1.8(3) no . . . . C23 C18 C19 O2 -177.64(14) no . . . . C23 C18 C19 C20 2.6(3) no . . . . O2 C19 C20 C21 179.68(14) no . . . . C18 C19 C20 C21 -0.5(3) no . . . . C19 C20 C21 C22 -2.4(3) no . . . . C20 C21 C22 N2 -174.20(16) no . . . . C20 C21 C22 C23 3.1(3) no . . . . N2 C22 C23 C17 -1.7(3) no . . . . N2 C22 C23 C18 176.14(14) no . . . . C21 C22 C23 C17 -178.80(14) no . . . . C21 C22 C23 C18 -1.0(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S1 N1 3.4509(15) no . . S1 C5 3.547(2) no . . S2 C16 3.3674(18) no . . N1 C1 3.222(3) no . . N1 C6 2.817(3) no . . N2 C17 2.812(3) no . . C1 C4 3.258(3) no . . C1 C14 3.404(3) no . . C2 C3 3.506(3) no . . C4 C10 3.594(2) no . . C4 C12 2.7617(19) no . . C5 C11 2.736(2) no . . C7 C10 2.825(3) no . . C7 C13 2.810(3) no . . C8 C11 2.7961(19) no . . C9 C12 2.790(2) no . . C15 C21 3.584(3) no . . C15 C23 2.7662(19) no . . C16 C22 2.728(3) no . . C18 C21 2.812(3) no . . C18 C24 2.827(3) no . . C19 C22 2.8042(19) no . . C20 C23 2.794(3) no . . S1 S1 3.4558(7) no . 7_675 O1 C20 3.487(3) no . 1_565 O1 C21 3.291(3) no . 1_565 O1 C24 3.572(3) no . 3_766 O1 C24 3.546(3) no . 4_564 O2 C13 3.462(3) no . 4_575 N2 C8 3.584(3) no . 1_545 C8 N2 3.584(3) no . 1_565 C8 C22 3.495(3) no . 1_565 C9 C22 3.462(3) no . 1_565 C9 C23 3.477(3) no . 1_565 C10 C16 3.548(3) no . 1_565 C11 C15 3.590(3) no . 1_565 C13 O2 3.462(3) no . 4_574 C13 C13 3.537(4) no . 2_755 C13 C21 3.554(4) no . 1_565 C15 C11 3.590(3) no . 1_545 C16 C10 3.548(3) no . 1_545 C20 O1 3.487(3) no . 1_545 C21 O1 3.291(3) no . 1_545 C21 C13 3.554(4) no . 1_545 C22 C8 3.495(3) no . 1_545 C22 C9 3.462(3) no . 1_545 C23 C9 3.477(3) no . 1_545 C24 O1 3.572(3) no . 3_766 C24 O1 3.546(3) no . 4_565 S1 H3 2.92(2) no . . S1 H4 3.03(3) no . . S1 H7 3.59(3) no . . S2 H1 2.98(2) no . . S2 H2 2.88(3) no . . S2 H17 3.25(2) no . . O1 H9 2.682(19) no . . O1 H10 2.44(2) no . . O2 H19 2.68(3) no . . O2 H20 2.46(3) no . . N1 H2 2.42(3) no . . N1 H5 2.545(18) no . . N1 H6 3.19(2) no . . N1 H7 3.26(2) no . . N1 H11 2.563(19) no . . N1 H16 2.99(3) no . . N2 H11 2.69(3) no . . N2 H15 3.065(17) no . . N2 H16 2.451(18) no . . N2 H17 3.26(2) no . . N2 H21 2.54(2) no . . C1 H5 2.91(2) no . . C1 H16 2.96(2) no . . C2 H5 3.19(3) no . . C2 H15 2.92(2) no . . C2 H16 2.72(2) no . . C3 H2 2.74(2) no . . C3 H3 3.16(3) no . . C3 H7 2.72(3) no . . C4 H2 2.76(3) no . . C4 H8 3.29(2) no . . C5 H5 3.30(2) no . . C5 H6 2.63(3) no . . C6 H9 2.683(19) no . . C7 H8 2.657(18) no . . C7 H10 3.277(19) no . . C7 H12 2.87(3) no . . C7 H14 2.69(3) no . . C8 H11 3.29(3) no . . C8 H12 2.70(3) no . . C8 H13 3.13(3) no . . C8 H14 2.58(3) no . . C9 H9 3.29(2) no . . C9 H21 3.16(3) no . . C10 H16 3.42(2) no . . C10 H21 3.42(2) no . . C11 H2 3.35(3) no . . C11 H8 3.28(2) no . . C11 H9 3.32(2) no . . C11 H10 3.293(18) no . . C12 H7 3.263(19) no . . C12 H11 3.31(3) no . . C13 H9 2.544(19) no . . C14 H2 3.03(2) no . . C14 H3 2.663(18) no . . C14 H11 3.43(3) no . . C14 H17 2.73(2) no . . C15 H11 3.51(3) no . . C15 H18 3.27(3) no . . C16 H15 2.739(18) no . . C16 H16 3.34(2) no . . C17 H19 2.71(2) no . . C18 H18 2.67(3) no . . C18 H20 3.26(3) no . . C18 H22 2.79(3) no . . C18 H23 2.78(3) no . . C19 H21 3.32(2) no . . C19 H22 2.66(3) no . . C19 H23 2.64(3) no . . C19 H24 3.17(3) no . . C20 H19 3.30(3) no . . C21 H10 3.36(2) no . . C22 H11 3.59(3) no . . C22 H18 3.26(3) no . . C22 H19 3.34(2) no . . C22 H20 3.26(3) no . . C23 H17 3.263(19) no . . C23 H21 3.32(3) no . . C24 H19 2.54(2) no . . H1 H3 2.88(3) no . . H1 H4 2.37(3) no . . H1 H16 3.58(3) no . . H2 H3 2.44(3) no . . H2 H4 2.91(3) no . . H2 H5 2.85(3) no . . H2 H11 3.58(3) no . . H2 H15 3.57(3) no . . H2 H16 2.37(3) no . . H3 H5 2.60(3) no . . H3 H15 2.53(3) no . . H3 H16 2.62(3) no . . H5 H7 3.58(3) no . . H6 H7 2.48(3) no . . H7 H8 2.35(3) no . . H8 H9 2.50(3) no . . H9 H12 2.45(4) no . . H9 H13 3.49(3) no . . H9 H14 2.29(3) no . . H10 H11 2.35(3) no . . H10 H21 2.40(3) no . . H11 H16 2.66(3) no . . H11 H21 2.95(3) no . . H15 H17 2.69(3) no . . H17 H18 2.32(3) no . . H18 H19 2.53(3) no . . H19 H22 2.36(3) no . . H19 H23 2.34(3) no . . H19 H24 3.50(4) no . . H20 H21 2.35(3) no . . S1 H3 3.35(2) no . 1_565 S1 H3 3.462(19) no . 7_665 S1 H5 3.377(19) no . 7_665 S1 H6 3.24(3) no . 7_675 S1 H7 3.35(2) no . 7_675 S1 H15 3.334(18) no . 1_565 S2 H1 3.35(2) no . 1_545 S2 H1 3.16(3) no . 6_645 S2 H4 3.15(3) no . 6_645 S2 H7 2.97(3) no . 4_575 O1 H21 3.39(3) no . 1_565 O1 H22 2.75(3) no . 4_564 O1 H24 2.74(3) no . 3_766 O2 H12 2.62(3) no . 4_575 O2 H13 2.81(3) no . 3_776 O2 H20 3.02(3) no . 3_766 O2 H23 3.32(3) no . 3_756 N1 H8 3.06(2) no . 1_545 N1 H15 2.95(2) no . 1_565 N1 H18 3.26(3) no . 4_564 N2 H8 3.29(3) no . 4_575 N2 H18 3.19(3) no . 1_565 C1 H4 3.28(3) no . 6_655 C1 H15 3.13(2) no . 1_565 C1 H17 3.137(18) no . 1_565 C2 H1 3.12(3) no . 6_645 C2 H6 3.02(2) no . 7_665 C3 H3 3.331(18) no . 7_665 C3 H4 3.242(19) no . 7_665 C4 H15 2.90(2) no . 1_565 C4 H17 3.51(3) no . 4_564 C4 H18 3.20(3) no . 4_564 C5 H5 3.44(2) no . 1_565 C5 H15 3.00(2) no . 1_565 C5 H17 3.60(2) no . 4_564 C5 H18 3.03(3) no . 4_564 C6 H15 3.15(3) no . 1_565 C6 H16 3.32(3) no . 1_565 C6 H18 2.86(3) no . 4_564 C7 H11 3.23(3) no . 1_565 C7 H19 3.21(3) no . 4_564 C8 H19 3.31(3) no . 4_564 C8 H22 2.91(3) no . 4_564 C9 H14 2.73(3) no . 1_545 C9 H19 3.59(3) no . 4_564 C9 H22 3.16(3) no . 4_564 C9 H24 3.56(3) no . 3_766 C10 H9 3.21(3) no . 1_545 C10 H14 3.08(3) no . 1_545 C11 H15 3.03(2) no . 1_565 C11 H18 3.11(3) no . 4_564 C12 H15 3.18(3) no . 1_565 C12 H16 3.45(3) no . 1_565 C12 H18 2.90(3) no . 4_564 C12 H19 3.40(3) no . 4_564 C13 H10 3.19(2) no . 1_565 C13 H12 3.30(3) no . 2_755 C13 H13 2.90(3) no . 2_755 C13 H21 3.26(3) no . 1_565 C13 H22 3.54(3) no . 4_564 C13 H22 3.18(3) no . 4_574 C13 H24 3.54(3) no . 3_776 C14 H1 3.60(3) no . 1_545 C14 H2 3.44(2) no . 1_545 C15 H8 3.28(2) no . 4_575 C16 H2 3.29(2) no . 1_545 C16 H8 3.14(2) no . 4_575 C16 H11 3.52(3) no . 1_545 C17 H8 3.03(3) no . 4_575 C17 H11 3.52(3) no . 1_545 C17 H21 3.53(3) no . 1_545 C18 H9 3.19(3) no . 4_575 C18 H10 3.40(2) no . 1_545 C18 H12 3.47(3) no . 4_575 C18 H21 3.15(3) no . 1_545 C19 H9 3.33(3) no . 4_575 C19 H12 2.78(3) no . 4_575 C20 H9 3.53(3) no . 4_575 C20 H12 3.15(3) no . 4_575 C20 H19 3.54(3) no . 1_565 C20 H20 3.28(3) no . 3_766 C20 H23 2.91(3) no . 1_565 C21 H9 3.59(3) no . 4_575 C21 H14 3.17(3) no . 1_545 C21 H18 3.58(3) no . 1_565 C21 H19 3.16(3) no . 1_565 C21 H23 3.43(3) no . 1_565 C22 H8 3.16(3) no . 4_575 C22 H9 3.52(3) no . 4_575 C22 H10 3.51(2) no . 1_545 C22 H18 3.56(3) no . 1_565 C23 H8 3.07(3) no . 4_575 C23 H9 3.30(3) no . 4_575 C23 H10 3.25(3) no . 1_545 C23 H21 3.51(3) no . 1_545 C24 H12 3.55(3) no . 4_565 C24 H12 3.20(3) no . 4_575 C24 H13 3.27(3) no . 3_776 C24 H20 3.27(3) no . 1_545 C24 H24 3.60(3) no . 2_756 H1 S2 3.35(2) no . 1_565 H1 S2 3.16(3) no . 6_655 H1 C2 3.12(3) no . 6_655 H1 C14 3.60(3) no . 1_565 H1 H4 2.32(4) no . 6_655 H1 H6 3.50(4) no . 4_575 H1 H15 3.04(3) no . 1_565 H1 H17 2.78(3) no . 1_565 H2 C14 3.44(2) no . 1_565 H2 C16 3.29(2) no . 1_565 H2 H15 2.63(3) no . 1_565 H2 H17 2.59(3) no . 1_565 H3 S1 3.35(2) no . 1_545 H3 S1 3.462(19) no . 7_665 H3 C3 3.331(18) no . 7_665 H3 H5 3.42(3) no . 7_665 H3 H6 2.69(3) no . 7_665 H3 H7 3.53(4) no . 1_545 H4 S2 3.15(3) no . 6_655 H4 C1 3.28(3) no . 6_645 H4 C3 3.242(19) no . 7_665 H4 H1 2.32(4) no . 6_645 H4 H5 3.15(3) no . 7_665 H4 H6 2.47(3) no . 7_665 H5 S1 3.377(19) no . 7_665 H5 C5 3.44(2) no . 1_545 H5 H3 3.42(3) no . 7_665 H5 H4 3.15(3) no . 7_665 H5 H7 2.86(3) no . 1_545 H5 H8 3.38(3) no . 1_545 H6 S1 3.24(3) no . 7_675 H6 C2 3.02(2) no . 7_665 H6 H1 3.50(4) no . 4_574 H6 H3 2.69(3) no . 7_665 H6 H4 2.47(3) no . 7_665 H6 H17 3.30(4) no . 4_564 H7 S1 3.35(2) no . 7_675 H7 S2 2.97(3) no . 4_574 H7 H3 3.53(4) no . 1_565 H7 H5 2.86(3) no . 1_565 H7 H15 3.52(3) no . 1_565 H7 H18 3.55(4) no . 4_564 H8 N1 3.06(2) no . 1_565 H8 N2 3.29(3) no . 4_574 H8 C15 3.28(2) no . 4_574 H8 C16 3.14(2) no . 4_574 H8 C17 3.03(3) no . 4_574 H8 C22 3.16(3) no . 4_574 H8 C23 3.07(3) no . 4_574 H8 H5 3.38(3) no . 1_565 H8 H11 3.53(3) no . 1_565 H8 H16 3.52(4) no . 1_565 H8 H18 3.32(3) no . 4_564 H8 H18 3.50(3) no . 4_574 H9 C10 3.21(3) no . 1_565 H9 C18 3.19(3) no . 4_574 H9 C19 3.33(3) no . 4_574 H9 C20 3.53(3) no . 4_574 H9 C21 3.59(3) no . 4_574 H9 C22 3.52(3) no . 4_574 H9 C23 3.30(3) no . 4_574 H9 H11 2.91(4) no . 1_565 H9 H19 3.56(3) no . 4_564 H9 H19 3.59(3) no . 4_574 H10 C13 3.19(2) no . 1_545 H10 C18 3.40(2) no . 1_565 H10 C22 3.51(2) no . 1_565 H10 C23 3.25(3) no . 1_565 H10 H13 3.34(4) no . 1_545 H10 H14 2.29(4) no . 1_545 H10 H22 3.21(4) no . 4_564 H10 H24 2.89(4) no . 3_766 H11 C7 3.23(3) no . 1_545 H11 C16 3.52(3) no . 1_565 H11 C17 3.52(3) no . 1_565 H11 H8 3.53(3) no . 1_545 H11 H9 2.91(4) no . 1_545 H11 H14 2.95(4) no . 1_545 H12 O2 2.62(3) no . 4_574 H12 C13 3.30(3) no . 2_755 H12 C18 3.47(3) no . 4_574 H12 C19 2.78(3) no . 4_574 H12 C20 3.15(3) no . 4_574 H12 C24 3.55(3) no . 4_564 H12 C24 3.20(3) no . 4_574 H12 H12 3.35(4) no . 2_755 H12 H13 2.49(4) no . 2_755 H12 H20 3.22(4) no . 4_574 H12 H22 3.25(4) no . 4_564 H12 H22 2.84(4) no . 4_574 H12 H23 3.17(4) no . 4_564 H12 H24 3.56(4) no . 4_574 H13 O2 2.81(3) no . 3_776 H13 C13 2.90(3) no . 2_755 H13 C24 3.27(3) no . 3_776 H13 H10 3.34(4) no . 1_565 H13 H12 2.49(4) no . 2_755 H13 H13 2.45(4) no . 2_755 H13 H20 3.33(4) no . 1_565 H13 H21 3.33(4) no . 1_565 H13 H22 3.45(4) no . 3_776 H13 H22 3.25(4) no . 4_574 H13 H24 3.46(4) no . 3_766 H13 H24 2.94(4) no . 3_776 H14 C9 2.73(3) no . 1_565 H14 C10 3.08(3) no . 1_565 H14 C21 3.17(3) no . 1_565 H14 H10 2.29(4) no . 1_565 H14 H11 2.95(4) no . 1_565 H14 H21 2.66(4) no . 1_565 H14 H22 2.95(4) no . 4_574 H14 H24 3.33(4) no . 3_776 H15 S1 3.334(18) no . 1_545 H15 N1 2.95(2) no . 1_545 H15 C1 3.13(2) no . 1_545 H15 C4 2.90(2) no . 1_545 H15 C5 3.00(2) no . 1_545 H15 C6 3.15(3) no . 1_545 H15 C11 3.03(2) no . 1_545 H15 C12 3.18(3) no . 1_545 H15 H1 3.04(3) no . 1_545 H15 H2 2.63(3) no . 1_545 H15 H7 3.52(3) no . 1_545 H16 C6 3.32(3) no . 1_545 H16 C12 3.45(3) no . 1_545 H16 H8 3.52(4) no . 1_545 H16 H17 3.50(3) no . 1_565 H17 C1 3.137(18) no . 1_545 H17 C4 3.51(3) no . 4_565 H17 C5 3.60(2) no . 4_565 H17 H1 2.78(3) no . 1_545 H17 H2 2.59(3) no . 1_545 H17 H6 3.30(4) no . 4_565 H17 H16 3.50(3) no . 1_545 H18 N1 3.26(3) no . 4_565 H18 N2 3.19(3) no . 1_545 H18 C4 3.20(3) no . 4_565 H18 C5 3.03(3) no . 4_565 H18 C6 2.86(3) no . 4_565 H18 C11 3.11(3) no . 4_565 H18 C12 2.90(3) no . 4_565 H18 C21 3.58(3) no . 1_545 H18 C22 3.56(3) no . 1_545 H18 H7 3.55(4) no . 4_565 H18 H8 3.32(3) no . 4_565 H18 H8 3.50(3) no . 4_575 H18 H21 3.23(4) no . 1_545 H19 C7 3.21(3) no . 4_565 H19 C8 3.31(3) no . 4_565 H19 C9 3.59(3) no . 4_565 H19 C12 3.40(3) no . 4_565 H19 C20 3.54(3) no . 1_545 H19 C21 3.16(3) no . 1_545 H19 H9 3.56(3) no . 4_565 H19 H9 3.59(3) no . 4_575 H19 H20 3.49(4) no . 1_545 H19 H21 2.80(4) no . 1_545 H20 O2 3.02(3) no . 3_766 H20 C20 3.28(3) no . 3_766 H20 C24 3.27(3) no . 1_565 H20 H12 3.22(4) no . 4_575 H20 H13 3.33(4) no . 1_545 H20 H19 3.49(4) no . 1_565 H20 H20 2.54(4) no . 3_766 H20 H23 2.31(4) no . 1_565 H20 H24 3.59(4) no . 1_565 H21 O1 3.39(3) no . 1_545 H21 C13 3.26(3) no . 1_545 H21 C17 3.53(3) no . 1_565 H21 C18 3.15(3) no . 1_565 H21 C23 3.51(3) no . 1_565 H21 H13 3.33(4) no . 1_545 H21 H14 2.66(4) no . 1_545 H21 H18 3.23(4) no . 1_565 H21 H19 2.80(4) no . 1_565 H21 H23 3.33(3) no . 1_565 H22 O1 2.75(3) no . 4_565 H22 C8 2.91(3) no . 4_565 H22 C9 3.16(3) no . 4_565 H22 C13 3.54(3) no . 4_565 H22 C13 3.18(3) no . 4_575 H22 H10 3.21(4) no . 4_565 H22 H12 3.25(4) no . 4_565 H22 H12 2.84(4) no . 4_575 H22 H13 3.45(4) no . 3_776 H22 H13 3.25(4) no . 4_575 H22 H14 2.95(4) no . 4_575 H22 H22 3.43(4) no . 2_756 H22 H24 2.96(4) no . 2_756 H23 O2 3.32(3) no . 3_756 H23 C20 2.91(3) no . 1_545 H23 C21 3.43(3) no . 1_545 H23 H12 3.17(4) no . 4_565 H23 H20 2.31(4) no . 1_545 H23 H21 3.33(3) no . 1_545 H24 O1 2.74(3) no . 3_766 H24 C9 3.56(3) no . 3_766 H24 C13 3.54(3) no . 3_776 H24 C24 3.60(3) no . 2_756 H24 H10 2.89(4) no . 3_766 H24 H12 3.56(4) no . 4_575 H24 H13 3.46(4) no . 3_766 H24 H13 2.94(4) no . 3_776 H24 H14 3.33(4) no . 3_776 H24 H20 3.59(4) no . 1_545 H24 H22 2.96(4) no . 2_756 H24 H24 3.33(4) no . 2_756 data___BQET-Hg(ClO4)2-CH3CN-090 _database_code_depnum_ccdc_archive 'CCDC 924740' #TrackingRef 'web_deposit_cif_file_0_YujiMikata_1364444377.BQETHgCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H20 Cl2 Hg N2 O8 S2 ' _chemical_formula_moiety 'C22 H20 Cl2 Hg N2 O8 S2 ' _chemical_formula_weight 776.02 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 14.2333(7) _cell_length_b 14.4741(7) _cell_length_c 15.0775(9) _cell_angle_alpha 101.0406(15) _cell_angle_beta 113.0721(8) _cell_angle_gamma 111.1031(3) _cell_volume 2457.8(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5717 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.097 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504.00 _exptl_absorpt_coefficient_mu 6.719 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.405 _exptl_absorpt_correction_T_max 0.511 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 24541 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11047 _reflns_number_gt 9761 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0856 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11047 _refine_ls_number_parameters 668 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0203P)^2^+15.9497P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.94 _refine_diff_density_min -1.67 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Hg Hg -2.389 9.227 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Hg(1) Hg -0.23499(2) 0.899770(16) 0.129358(16) 0.02265(5) Uani 1.00 1 d . . . Hg(2) Hg 0.229348(18) 0.653445(16) 0.354985(17) 0.02411(5) Uani 1.00 1 d . . . Cl(1) Cl 0.07403(12) 1.17089(10) 0.24746(10) 0.0223(2) Uani 1.00 1 d . . . Cl(2) Cl 0.04656(12) 0.79118(11) 0.17702(10) 0.0258(2) Uani 1.00 1 d . . . Cl(3) Cl 0.40124(11) 0.64148(10) 0.12156(11) 0.0233(2) Uani 1.00 1 d . . . Cl(4) Cl 0.55923(11) 0.41616(10) 0.33952(10) 0.0207(2) Uani 1.00 1 d . . . S(1) S -0.14413(12) 0.89479(10) 0.01540(11) 0.0216(2) Uani 1.00 1 d . . . S(2) S -0.38532(12) 0.69225(11) 0.01303(11) 0.0221(2) Uani 1.00 1 d . . . S(3) S 0.10424(13) 0.54373(11) 0.15947(11) 0.0254(2) Uani 1.00 1 d . . . S(4) S 0.30602(12) 0.51389(11) 0.37400(11) 0.0233(2) Uani 1.00 1 d . . . O(1) O -0.0061(4) 1.0811(4) 0.2523(4) 0.0557(15) Uani 1.00 1 d . . . O(2) O 0.0095(6) 1.2122(4) 0.1852(4) 0.082(2) Uani 1.00 1 d . . . O(3) O 0.1580(3) 1.2526(3) 0.3499(3) 0.0391(11) Uani 1.00 1 d . . . O(4) O 0.1312(5) 1.1366(5) 0.2023(5) 0.072(2) Uani 1.00 1 d . . . O(5) O 0.1220(4) 0.7754(3) 0.2622(3) 0.0407(11) Uani 1.00 1 d . . . O(6) O 0.0177(6) 0.7188(4) 0.0798(4) 0.0689(19) Uani 1.00 1 d . . . O(7) O -0.0569(4) 0.7711(4) 0.1817(4) 0.0549(15) Uani 1.00 1 d . . . O(8) O 0.1047(4) 0.8983(3) 0.1854(4) 0.0446(12) Uani 1.00 1 d . . . O(9) O 0.3152(5) 0.5841(5) 0.0147(4) 0.077(2) Uani 1.00 1 d . . . O(10) O 0.4893(3) 0.7406(3) 0.1351(3) 0.0333(10) Uani 1.00 1 d . . . O(11) O 0.3480(5) 0.6649(4) 0.1798(5) 0.0642(18) Uani 1.00 1 d . . . O(12) O 0.4515(4) 0.5792(3) 0.1609(4) 0.0516(14) Uani 1.00 1 d . . . O(13) O 0.6376(3) 0.5286(3) 0.4042(3) 0.0304(9) Uani 1.00 1 d . . . O(14) O 0.5487(3) 0.3953(3) 0.2374(3) 0.0290(9) Uani 1.00 1 d . . . O(15) O 0.4467(3) 0.3880(3) 0.3294(3) 0.0299(9) Uani 1.00 1 d . . . O(16) O 0.6056(4) 0.3543(3) 0.3870(3) 0.0340(10) Uani 1.00 1 d . . . N(1) N -0.2721(3) 1.0167(3) 0.0638(3) 0.0179(8) Uani 1.00 1 d . . . N(2) N -0.2327(3) 0.8448(3) 0.2532(3) 0.0194(8) Uani 1.00 1 d . . . N(3) N 0.0552(3) 0.5918(3) 0.3436(3) 0.0207(9) Uani 1.00 1 d . . . N(4) N 0.4106(3) 0.7660(3) 0.4697(3) 0.0190(8) Uani 1.00 1 d . . . C(1) C -0.2267(4) 1.0484(4) 0.0064(4) 0.0202(10) Uani 1.00 1 d . . . C(2) C -0.2341(5) 1.1316(4) -0.0262(4) 0.0254(11) Uani 1.00 1 d . . . C(3) C -0.2885(4) 1.1820(4) 0.0015(4) 0.0258(11) Uani 1.00 1 d . . . C(4) C -0.3956(4) 1.1990(4) 0.0949(4) 0.0256(11) Uani 1.00 1 d . . . C(5) C -0.4414(4) 1.1656(4) 0.1540(4) 0.0277(12) Uani 1.00 1 d . . . C(6) C -0.4362(4) 1.0782(4) 0.1808(4) 0.0248(11) Uani 1.00 1 d . . . C(7) C -0.3817(4) 1.0288(4) 0.1502(4) 0.0219(10) Uani 1.00 1 d . . . C(8) C -0.3299(4) 1.0642(4) 0.0919(4) 0.0198(10) Uani 1.00 1 d . . . C(9) C -0.3388(4) 1.1500(4) 0.0626(4) 0.0222(11) Uani 1.00 1 d . . . C(10) C -0.1605(5) 0.9998(4) -0.0252(4) 0.0246(11) Uani 1.00 1 d . . . C(11) C -0.2756(4) 0.7748(4) -0.0917(4) 0.0251(11) Uani 1.00 1 d . . . C(12) C -0.3056(4) 0.6816(4) -0.0540(4) 0.0230(11) Uani 1.00 1 d . . . C(13) C -0.3217(4) 0.6599(4) 0.1251(4) 0.0239(11) Uani 1.00 1 d . . . C(14) C -0.2771(4) 0.7395(4) 0.2320(4) 0.0208(10) Uani 1.00 1 d . . . C(15) C -0.2792(5) 0.7001(4) 0.3098(4) 0.0264(12) Uani 1.00 1 d . . . C(16) C -0.2331(5) 0.7692(4) 0.4085(4) 0.0287(12) Uani 1.00 1 d . . . C(17) C -0.1349(5) 0.9569(5) 0.5353(4) 0.0298(12) Uani 1.00 1 d . . . C(18) C -0.0885(5) 1.0642(5) 0.5545(4) 0.0277(12) Uani 1.00 1 d . . . C(19) C -0.0926(5) 1.1002(4) 0.4730(4) 0.0267(12) Uani 1.00 1 d . . . C(20) C -0.1424(4) 1.0271(4) 0.3734(4) 0.0215(10) Uani 1.00 1 d . . . C(21) C -0.1872(4) 0.9172(4) 0.3528(4) 0.0213(10) Uani 1.00 1 d . . . C(22) C -0.1853(4) 0.8810(4) 0.4337(4) 0.0240(11) Uani 1.00 1 d . . . C(23) C -0.0390(4) 0.5362(4) 0.2516(4) 0.0202(10) Uani 1.00 1 d . . . C(24) C -0.1520(4) 0.4976(4) 0.2394(4) 0.0252(11) Uani 1.00 1 d . . . C(25) C -0.1634(4) 0.5197(4) 0.3246(4) 0.0264(12) Uani 1.00 1 d . . . C(26) C -0.0693(5) 0.6079(4) 0.5180(4) 0.0262(11) Uani 1.00 1 d . . . C(27) C 0.0311(5) 0.6658(4) 0.6133(4) 0.0282(12) Uani 1.00 1 d . . . C(28) C 0.1407(5) 0.6955(4) 0.6205(4) 0.0267(11) Uani 1.00 1 d . . . C(29) C 0.1487(5) 0.6702(4) 0.5327(4) 0.0243(11) Uani 1.00 1 d . . . C(30) C 0.0472(4) 0.6138(4) 0.4333(4) 0.0201(10) Uani 1.00 1 d . . . C(31) C -0.0634(4) 0.5803(4) 0.4256(4) 0.0217(10) Uani 1.00 1 d . . . C(32) C -0.0340(5) 0.5133(4) 0.1518(4) 0.0286(12) Uani 1.00 1 d . . . C(33) C 0.1144(5) 0.4240(4) 0.1742(4) 0.0267(12) Uani 1.00 1 d . . . C(34) C 0.2387(5) 0.4458(4) 0.2326(4) 0.0262(12) Uani 1.00 1 d . . . C(35) C 0.4501(5) 0.6186(4) 0.4123(4) 0.0277(12) Uani 1.00 1 d . . . C(36) C 0.4856(4) 0.7286(4) 0.4830(4) 0.0221(11) Uani 1.00 1 d . . . C(37) C 0.6031(5) 0.7929(4) 0.5634(4) 0.0285(12) Uani 1.00 1 d . . . C(38) C 0.6412(5) 0.8940(4) 0.6272(4) 0.0282(12) Uani 1.00 1 d . . . C(39) C 0.5954(5) 1.0382(4) 0.6803(4) 0.0292(12) Uani 1.00 1 d . . . C(40) C 0.5149(5) 1.0726(4) 0.6658(4) 0.0290(12) Uani 1.00 1 d . . . C(41) C 0.3985(5) 1.0051(4) 0.5854(4) 0.0260(11) Uani 1.00 1 d . . . C(42) C 0.3642(4) 0.9049(4) 0.5206(4) 0.0230(11) Uani 1.00 1 d . . . C(43) C 0.4443(4) 0.8670(4) 0.5344(4) 0.0205(10) Uani 1.00 1 d . . . C(44) C 0.5627(4) 0.9343(4) 0.6154(4) 0.0224(11) Uani 1.00 1 d . . . H(1) H -0.2010 1.1525 -0.0676 0.031 Uiso 1.00 1 c R . . H(2) H -0.2929 1.2386 -0.0200 0.031 Uiso 1.00 1 c R . . H(3) H -0.4020 1.2560 0.0752 0.031 Uiso 1.00 1 c R . . H(4) H -0.4770 1.2010 0.1774 0.033 Uiso 1.00 1 c R . . H(5) H -0.4707 1.0538 0.2202 0.030 Uiso 1.00 1 c R . . H(6) H -0.3788 0.9702 0.1685 0.026 Uiso 1.00 1 c R . . H(7) H -0.0814 1.0590 0.0017 0.030 Uiso 1.00 1 c R . . H(8) H -0.1995 0.9714 -0.1025 0.030 Uiso 1.00 1 c R . . H(9) H -0.3414 0.7905 -0.1166 0.030 Uiso 1.00 1 c R . . H(10) H -0.2629 0.7536 -0.1507 0.030 Uiso 1.00 1 c R . . H(11) H -0.2329 0.6835 -0.0060 0.028 Uiso 1.00 1 c R . . H(12) H -0.3533 0.6121 -0.1148 0.028 Uiso 1.00 1 c R . . H(13) H -0.3811 0.5899 0.1144 0.029 Uiso 1.00 1 c R . . H(14) H -0.2561 0.6502 0.1257 0.029 Uiso 1.00 1 c R . . H(15) H -0.3130 0.6250 0.2932 0.032 Uiso 1.00 1 c R . . H(16) H -0.2329 0.7422 0.4612 0.034 Uiso 1.00 1 c R . . H(17) H -0.1333 0.9335 0.5903 0.036 Uiso 1.00 1 c R . . H(18) H -0.0532 1.1150 0.6233 0.033 Uiso 1.00 1 c R . . H(19) H -0.0610 1.1749 0.4870 0.032 Uiso 1.00 1 c R . . H(20) H -0.1463 1.0514 0.3185 0.026 Uiso 1.00 1 c R . . H(21) H -0.2192 0.4565 0.1717 0.030 Uiso 1.00 1 c R . . H(22) H -0.2389 0.4945 0.3167 0.032 Uiso 1.00 1 c R . . H(23) H -0.1428 0.5861 0.5139 0.031 Uiso 1.00 1 c R . . H(24) H 0.0270 0.6861 0.6749 0.034 Uiso 1.00 1 c R . . H(25) H 0.2095 0.7335 0.6872 0.032 Uiso 1.00 1 c R . . H(26) H 0.2230 0.6907 0.5386 0.029 Uiso 1.00 1 c R . . H(27) H -0.0654 0.5536 0.1139 0.034 Uiso 1.00 1 c R . . H(28) H -0.0878 0.4360 0.1079 0.034 Uiso 1.00 1 c R . . H(29) H 0.0743 0.3976 0.2121 0.032 Uiso 1.00 1 c R . . H(30) H 0.0736 0.3668 0.1040 0.032 Uiso 1.00 1 c R . . H(31) H 0.2847 0.4909 0.2075 0.031 Uiso 1.00 1 c R . . H(32) H 0.2403 0.3770 0.2175 0.031 Uiso 1.00 1 c R . . H(33) H 0.5085 0.5970 0.4481 0.033 Uiso 1.00 1 c R . . H(34) H 0.4518 0.6233 0.3482 0.033 Uiso 1.00 1 c R . . H(35) H 0.6560 0.7652 0.5728 0.034 Uiso 1.00 1 c R . . H(36) H 0.7209 0.9374 0.6799 0.034 Uiso 1.00 1 c R . . H(37) H 0.6741 1.0844 0.7343 0.035 Uiso 1.00 1 c R . . H(38) H 0.5375 1.1421 0.7102 0.035 Uiso 1.00 1 c R . . H(39) H 0.3428 1.0295 0.5759 0.031 Uiso 1.00 1 c R . . H(40) H 0.2854 0.8608 0.4659 0.028 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hg(1) 0.03150(12) 0.01925(10) 0.02115(11) 0.01386(9) 0.01502(9) 0.00825(8) Hg(2) 0.01603(10) 0.02087(10) 0.02697(12) 0.00783(8) 0.00807(9) 0.00123(8) Cl(1) 0.0228(6) 0.0210(5) 0.0200(6) 0.0093(5) 0.0098(5) 0.0062(4) Cl(2) 0.0246(6) 0.0250(6) 0.0198(6) 0.0071(5) 0.0096(5) 0.0062(5) Cl(3) 0.0202(6) 0.0223(5) 0.0268(6) 0.0107(5) 0.0109(5) 0.0098(5) Cl(4) 0.0172(6) 0.0226(5) 0.0220(6) 0.0096(4) 0.0099(5) 0.0083(4) S(1) 0.0180(6) 0.0216(6) 0.0232(6) 0.0098(5) 0.0099(5) 0.0051(5) S(2) 0.0188(6) 0.0229(6) 0.0238(6) 0.0107(5) 0.0107(5) 0.0062(5) S(3) 0.0253(7) 0.0266(6) 0.0235(6) 0.0116(5) 0.0132(6) 0.0084(5) S(4) 0.0257(7) 0.0227(6) 0.0243(6) 0.0128(5) 0.0146(6) 0.0080(5) O(1) 0.037(2) 0.053(3) 0.040(2) -0.008(2) 0.016(2) 0.015(2) O(2) 0.096(5) 0.039(2) 0.049(3) 0.036(3) -0.019(3) 0.011(2) O(3) 0.029(2) 0.034(2) 0.027(2) 0.0070(19) 0.0050(19) -0.0043(19) O(4) 0.057(3) 0.078(4) 0.073(4) 0.022(3) 0.048(3) -0.004(3) O(5) 0.046(2) 0.042(2) 0.035(2) 0.030(2) 0.012(2) 0.020(2) O(6) 0.116(5) 0.049(3) 0.030(2) 0.028(3) 0.042(3) 0.006(2) O(7) 0.020(2) 0.086(4) 0.046(3) 0.013(2) 0.018(2) 0.024(2) O(8) 0.030(2) 0.033(2) 0.048(2) 0.005(2) 0.006(2) 0.020(2) O(9) 0.063(4) 0.063(3) 0.032(3) -0.000(3) -0.009(2) 0.013(2) O(10) 0.032(2) 0.028(2) 0.054(2) 0.0154(19) 0.030(2) 0.025(2) O(11) 0.081(4) 0.034(2) 0.110(5) 0.023(2) 0.082(4) 0.023(3) O(12) 0.033(2) 0.036(2) 0.088(4) 0.021(2) 0.022(2) 0.039(2) O(13) 0.027(2) 0.0235(19) 0.030(2) 0.0065(17) 0.0127(19) 0.0047(17) O(14) 0.026(2) 0.040(2) 0.0190(19) 0.0157(19) 0.0117(17) 0.0089(17) O(15) 0.0176(19) 0.033(2) 0.037(2) 0.0105(17) 0.0155(18) 0.0080(18) O(16) 0.042(2) 0.037(2) 0.041(2) 0.031(2) 0.023(2) 0.023(2) N(1) 0.018(2) 0.0183(19) 0.019(2) 0.0109(17) 0.0076(18) 0.0107(17) N(2) 0.023(2) 0.022(2) 0.021(2) 0.0136(18) 0.0133(19) 0.0121(18) N(3) 0.016(2) 0.020(2) 0.027(2) 0.0091(18) 0.0124(19) 0.0081(18) N(4) 0.013(2) 0.020(2) 0.017(2) 0.0059(17) 0.0057(17) 0.0040(17) C(1) 0.019(2) 0.019(2) 0.019(2) 0.008(2) 0.009(2) 0.006(2) C(2) 0.025(2) 0.027(2) 0.026(2) 0.012(2) 0.013(2) 0.014(2) C(3) 0.021(2) 0.021(2) 0.029(3) 0.008(2) 0.009(2) 0.012(2) C(4) 0.018(2) 0.022(2) 0.028(2) 0.013(2) 0.004(2) 0.003(2) C(5) 0.019(2) 0.030(2) 0.026(2) 0.013(2) 0.007(2) 0.001(2) C(6) 0.020(2) 0.027(2) 0.022(2) 0.011(2) 0.009(2) 0.004(2) C(7) 0.022(2) 0.022(2) 0.021(2) 0.010(2) 0.010(2) 0.009(2) C(8) 0.013(2) 0.018(2) 0.020(2) 0.0050(19) 0.006(2) 0.002(2) C(9) 0.019(2) 0.022(2) 0.023(2) 0.011(2) 0.008(2) 0.007(2) C(10) 0.027(2) 0.022(2) 0.026(2) 0.011(2) 0.017(2) 0.008(2) C(11) 0.021(2) 0.022(2) 0.024(2) 0.008(2) 0.010(2) -0.001(2) C(12) 0.019(2) 0.024(2) 0.023(2) 0.012(2) 0.009(2) 0.004(2) C(13) 0.023(2) 0.020(2) 0.029(2) 0.010(2) 0.013(2) 0.010(2) C(14) 0.019(2) 0.020(2) 0.028(2) 0.012(2) 0.013(2) 0.011(2) C(15) 0.024(2) 0.025(2) 0.038(3) 0.015(2) 0.017(2) 0.019(2) C(16) 0.030(3) 0.034(3) 0.033(3) 0.020(2) 0.019(2) 0.020(2) C(17) 0.031(3) 0.043(3) 0.024(2) 0.025(2) 0.014(2) 0.014(2) C(18) 0.026(3) 0.039(3) 0.018(2) 0.020(2) 0.010(2) 0.006(2) C(19) 0.024(2) 0.028(2) 0.026(2) 0.013(2) 0.012(2) 0.006(2) C(20) 0.025(2) 0.026(2) 0.023(2) 0.016(2) 0.016(2) 0.012(2) C(21) 0.021(2) 0.027(2) 0.018(2) 0.014(2) 0.009(2) 0.009(2) C(22) 0.021(2) 0.031(2) 0.027(2) 0.016(2) 0.014(2) 0.013(2) C(23) 0.016(2) 0.017(2) 0.021(2) 0.007(2) 0.005(2) 0.004(2) C(24) 0.013(2) 0.024(2) 0.027(2) 0.005(2) 0.005(2) 0.007(2) C(25) 0.017(2) 0.026(2) 0.036(3) 0.010(2) 0.012(2) 0.014(2) C(26) 0.026(3) 0.030(2) 0.032(3) 0.015(2) 0.020(2) 0.014(2) C(27) 0.035(3) 0.027(2) 0.028(3) 0.018(2) 0.018(2) 0.013(2) C(28) 0.027(3) 0.030(2) 0.024(2) 0.016(2) 0.010(2) 0.011(2) C(29) 0.021(2) 0.024(2) 0.027(2) 0.010(2) 0.012(2) 0.010(2) C(30) 0.021(2) 0.016(2) 0.026(2) 0.011(2) 0.012(2) 0.010(2) C(31) 0.018(2) 0.023(2) 0.027(2) 0.010(2) 0.014(2) 0.010(2) C(32) 0.023(2) 0.030(2) 0.022(2) 0.008(2) 0.007(2) 0.007(2) C(33) 0.030(3) 0.023(2) 0.019(2) 0.010(2) 0.010(2) 0.004(2) C(34) 0.037(3) 0.024(2) 0.025(2) 0.017(2) 0.020(2) 0.007(2) C(35) 0.023(2) 0.033(3) 0.031(3) 0.018(2) 0.015(2) 0.008(2) C(36) 0.021(2) 0.027(2) 0.023(2) 0.013(2) 0.014(2) 0.012(2) C(37) 0.022(2) 0.037(3) 0.032(3) 0.016(2) 0.016(2) 0.015(2) C(38) 0.017(2) 0.035(3) 0.025(2) 0.009(2) 0.009(2) 0.009(2) C(39) 0.024(2) 0.027(2) 0.020(2) 0.003(2) 0.009(2) 0.001(2) C(40) 0.034(3) 0.023(2) 0.024(2) 0.009(2) 0.017(2) 0.004(2) C(41) 0.027(3) 0.024(2) 0.025(2) 0.010(2) 0.014(2) 0.008(2) C(42) 0.020(2) 0.023(2) 0.021(2) 0.009(2) 0.009(2) 0.005(2) C(43) 0.019(2) 0.022(2) 0.017(2) 0.005(2) 0.010(2) 0.006(2) C(44) 0.019(2) 0.022(2) 0.018(2) 0.004(2) 0.008(2) 0.005(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Hg(1) S(1) 2.528(2) yes . . Hg(1) S(2) 2.6626(11) yes . . Hg(1) N(1) 2.235(5) yes . . Hg(1) N(2) 2.159(5) yes . . Hg(2) S(3) 2.5376(13) yes . . Hg(2) S(4) 2.6301(18) yes . . Hg(2) N(3) 2.232(5) yes . . Hg(2) N(4) 2.168(3) yes . . Cl(1) O(1) 1.425(6) yes . . Cl(1) O(2) 1.420(7) yes . . Cl(1) O(3) 1.431(3) yes . . Cl(1) O(4) 1.403(9) yes . . Cl(2) O(5) 1.436(5) yes . . Cl(2) O(6) 1.431(6) yes . . Cl(2) O(7) 1.428(6) yes . . Cl(2) O(8) 1.422(5) yes . . Cl(3) O(9) 1.412(4) yes . . Cl(3) O(10) 1.436(4) yes . . Cl(3) O(11) 1.433(9) yes . . Cl(3) O(12) 1.419(6) yes . . Cl(4) O(13) 1.441(3) yes . . Cl(4) O(14) 1.447(5) yes . . Cl(4) O(15) 1.439(5) yes . . Cl(4) O(16) 1.432(6) yes . . S(1) C(10) 1.800(7) yes . . S(1) C(11) 1.828(4) yes . . S(2) C(12) 1.816(8) yes . . S(2) C(13) 1.818(6) yes . . S(3) C(32) 1.804(7) yes . . S(3) C(33) 1.837(7) yes . . S(4) C(34) 1.830(5) yes . . S(4) C(35) 1.826(6) yes . . N(1) C(1) 1.325(9) yes . . N(1) C(8) 1.378(9) yes . . N(2) C(14) 1.337(7) yes . . N(2) C(21) 1.384(7) yes . . N(3) C(23) 1.306(5) yes . . N(3) C(30) 1.388(9) yes . . N(4) C(36) 1.327(9) yes . . N(4) C(43) 1.379(7) yes . . C(1) C(2) 1.407(9) yes . . C(1) C(10) 1.519(11) yes . . C(2) C(3) 1.361(11) yes . . C(3) C(9) 1.421(10) yes . . C(4) C(5) 1.357(11) yes . . C(4) C(9) 1.409(11) yes . . C(5) C(6) 1.417(10) yes . . C(6) C(7) 1.371(11) yes . . C(7) C(8) 1.409(10) yes . . C(8) C(9) 1.426(9) yes . . C(11) C(12) 1.547(9) yes . . C(13) C(14) 1.512(8) yes . . C(14) C(15) 1.405(10) yes . . C(15) C(16) 1.355(8) yes . . C(16) C(22) 1.412(8) yes . . C(17) C(18) 1.368(9) yes . . C(17) C(22) 1.412(8) yes . . C(18) C(19) 1.413(10) yes . . C(19) C(20) 1.376(8) yes . . C(20) C(21) 1.399(8) yes . . C(21) C(22) 1.413(10) yes . . C(23) C(24) 1.419(9) yes . . C(23) C(32) 1.514(10) yes . . C(24) C(25) 1.350(11) yes . . C(25) C(31) 1.417(6) yes . . C(26) C(27) 1.369(6) yes . . C(26) C(31) 1.418(10) yes . . C(27) C(28) 1.413(11) yes . . C(28) C(29) 1.366(10) yes . . C(29) C(30) 1.408(6) yes . . C(30) C(31) 1.419(9) yes . . C(33) C(34) 1.509(9) yes . . C(35) C(36) 1.508(8) yes . . C(36) C(37) 1.410(6) yes . . C(37) C(38) 1.357(9) yes . . C(38) C(44) 1.405(11) yes . . C(39) C(40) 1.365(11) yes . . C(39) C(44) 1.418(8) yes . . C(40) C(41) 1.406(6) yes . . C(41) C(42) 1.367(8) yes . . C(42) C(43) 1.398(10) yes . . C(43) C(44) 1.425(6) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(7) H(6) 0.950 no . . C(10) H(7) 0.990 no . . C(10) H(8) 0.990 no . . C(11) H(9) 0.990 no . . C(11) H(10) 0.990 no . . C(12) H(11) 0.990 no . . C(12) H(12) 0.990 no . . C(13) H(13) 0.990 no . . C(13) H(14) 0.990 no . . C(15) H(15) 0.950 no . . C(16) H(16) 0.950 no . . C(17) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(24) H(21) 0.950 no . . C(25) H(22) 0.950 no . . C(26) H(23) 0.950 no . . C(27) H(24) 0.950 no . . C(28) H(25) 0.950 no . . C(29) H(26) 0.950 no . . C(32) H(27) 0.990 no . . C(32) H(28) 0.990 no . . C(33) H(29) 0.990 no . . C(33) H(30) 0.990 no . . C(34) H(31) 0.990 no . . C(34) H(32) 0.990 no . . C(35) H(33) 0.990 no . . C(35) H(34) 0.990 no . . C(37) H(35) 0.950 no . . C(38) H(36) 0.950 no . . C(39) H(37) 0.950 no . . C(40) H(38) 0.950 no . . C(41) H(39) 0.950 no . . C(42) H(40) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Hg(1) S(2) 87.94(4) yes . . . S(1) Hg(1) N(1) 82.07(16) yes . . . S(1) Hg(1) N(2) 135.60(17) yes . . . S(2) Hg(1) N(1) 116.75(8) yes . . . S(2) Hg(1) N(2) 81.39(10) yes . . . N(1) Hg(1) N(2) 140.7(2) yes . . . S(3) Hg(2) S(4) 88.66(5) yes . . . S(3) Hg(2) N(3) 81.79(12) yes . . . S(3) Hg(2) N(4) 138.63(16) yes . . . S(4) Hg(2) N(3) 110.62(14) yes . . . S(4) Hg(2) N(4) 81.84(15) yes . . . N(3) Hg(2) N(4) 139.15(19) yes . . . O(1) Cl(1) O(2) 107.8(4) yes . . . O(1) Cl(1) O(3) 110.6(3) yes . . . O(1) Cl(1) O(4) 108.9(4) yes . . . O(2) Cl(1) O(3) 109.4(3) yes . . . O(2) Cl(1) O(4) 110.6(5) yes . . . O(3) Cl(1) O(4) 109.6(3) yes . . . O(5) Cl(2) O(6) 109.8(4) yes . . . O(5) Cl(2) O(7) 108.4(3) yes . . . O(5) Cl(2) O(8) 109.5(2) yes . . . O(6) Cl(2) O(7) 109.9(3) yes . . . O(6) Cl(2) O(8) 108.7(3) yes . . . O(7) Cl(2) O(8) 110.6(4) yes . . . O(9) Cl(3) O(10) 109.7(3) yes . . . O(9) Cl(3) O(11) 109.0(4) yes . . . O(9) Cl(3) O(12) 110.9(4) yes . . . O(10) Cl(3) O(11) 109.0(3) yes . . . O(10) Cl(3) O(12) 110.5(3) yes . . . O(11) Cl(3) O(12) 107.6(4) yes . . . O(13) Cl(4) O(14) 109.2(2) yes . . . O(13) Cl(4) O(15) 109.5(3) yes . . . O(13) Cl(4) O(16) 109.0(2) yes . . . O(14) Cl(4) O(15) 109.7(2) yes . . . O(14) Cl(4) O(16) 109.5(3) yes . . . O(15) Cl(4) O(16) 109.9(3) yes . . . Hg(1) S(1) C(10) 97.2(2) yes . . . Hg(1) S(1) C(11) 92.5(2) yes . . . C(10) S(1) C(11) 101.7(2) yes . . . Hg(1) S(2) C(12) 92.56(15) yes . . . Hg(1) S(2) C(13) 89.73(14) yes . . . C(12) S(2) C(13) 104.0(3) yes . . . Hg(2) S(3) C(32) 96.26(19) yes . . . Hg(2) S(3) C(33) 92.73(17) yes . . . C(32) S(3) C(33) 100.3(3) yes . . . Hg(2) S(4) C(34) 93.2(2) yes . . . Hg(2) S(4) C(35) 88.8(2) yes . . . C(34) S(4) C(35) 103.5(3) yes . . . Hg(1) N(1) C(1) 118.7(4) yes . . . Hg(1) N(1) C(8) 120.7(4) yes . . . C(1) N(1) C(8) 120.2(5) yes . . . Hg(1) N(2) C(14) 118.9(4) yes . . . Hg(1) N(2) C(21) 120.7(4) yes . . . C(14) N(2) C(21) 120.5(5) yes . . . Hg(2) N(3) C(23) 119.4(5) yes . . . Hg(2) N(3) C(30) 120.2(2) yes . . . C(23) N(3) C(30) 120.4(5) yes . . . Hg(2) N(4) C(36) 116.6(3) yes . . . Hg(2) N(4) C(43) 121.6(4) yes . . . C(36) N(4) C(43) 121.4(4) yes . . . N(1) C(1) C(2) 121.7(6) yes . . . N(1) C(1) C(10) 122.2(5) yes . . . C(2) C(1) C(10) 116.1(6) yes . . . C(1) C(2) C(3) 120.0(7) yes . . . C(2) C(3) C(9) 120.0(6) yes . . . C(5) C(4) C(9) 120.6(6) yes . . . C(4) C(5) C(6) 120.4(7) yes . . . C(5) C(6) C(7) 120.3(6) yes . . . C(6) C(7) C(8) 120.6(6) yes . . . N(1) C(8) C(7) 120.6(5) yes . . . N(1) C(8) C(9) 120.8(6) yes . . . C(7) C(8) C(9) 118.6(6) yes . . . C(3) C(9) C(4) 123.2(6) yes . . . C(3) C(9) C(8) 117.3(6) yes . . . C(4) C(9) C(8) 119.5(6) yes . . . S(1) C(10) C(1) 119.2(5) yes . . . S(1) C(11) C(12) 110.0(3) yes . . . S(2) C(12) C(11) 110.6(5) yes . . . S(2) C(13) C(14) 117.5(4) yes . . . N(2) C(14) C(13) 121.1(6) yes . . . N(2) C(14) C(15) 120.7(5) yes . . . C(13) C(14) C(15) 118.1(5) yes . . . C(14) C(15) C(16) 120.1(5) yes . . . C(15) C(16) C(22) 120.6(7) yes . . . C(18) C(17) C(22) 120.1(6) yes . . . C(17) C(18) C(19) 120.6(5) yes . . . C(18) C(19) C(20) 120.0(5) yes . . . C(19) C(20) C(21) 120.3(6) yes . . . N(2) C(21) C(20) 119.8(5) yes . . . N(2) C(21) C(22) 120.5(5) yes . . . C(20) C(21) C(22) 119.8(5) yes . . . C(16) C(22) C(17) 123.2(6) yes . . . C(16) C(22) C(21) 117.5(5) yes . . . C(17) C(22) C(21) 119.2(5) yes . . . N(3) C(23) C(24) 121.9(6) yes . . . N(3) C(23) C(32) 122.0(5) yes . . . C(24) C(23) C(32) 116.1(4) yes . . . C(23) C(24) C(25) 119.5(4) yes . . . C(24) C(25) C(31) 120.3(6) yes . . . C(27) C(26) C(31) 120.0(7) yes . . . C(26) C(27) C(28) 120.4(7) yes . . . C(27) C(28) C(29) 120.8(4) yes . . . C(28) C(29) C(30) 120.2(6) yes . . . N(3) C(30) C(29) 120.4(6) yes . . . N(3) C(30) C(31) 120.2(4) yes . . . C(29) C(30) C(31) 119.4(6) yes . . . C(25) C(31) C(26) 123.1(6) yes . . . C(25) C(31) C(30) 117.6(6) yes . . . C(26) C(31) C(30) 119.2(4) yes . . . S(3) C(32) C(23) 119.3(3) yes . . . S(3) C(33) C(34) 112.6(3) yes . . . S(4) C(34) C(33) 112.2(5) yes . . . S(4) C(35) C(36) 114.8(5) yes . . . N(4) C(36) C(35) 121.9(4) yes . . . N(4) C(36) C(37) 120.3(5) yes . . . C(35) C(36) C(37) 117.8(6) yes . . . C(36) C(37) C(38) 120.5(7) yes . . . C(37) C(38) C(44) 120.0(4) yes . . . C(40) C(39) C(44) 120.7(4) yes . . . C(39) C(40) C(41) 120.0(5) yes . . . C(40) C(41) C(42) 120.9(7) yes . . . C(41) C(42) C(43) 120.4(4) yes . . . N(4) C(43) C(42) 120.9(4) yes . . . N(4) C(43) C(44) 119.6(6) yes . . . C(42) C(43) C(44) 119.5(5) yes . . . C(38) C(44) C(39) 123.3(4) yes . . . C(38) C(44) C(43) 118.1(5) yes . . . C(39) C(44) C(43) 118.6(6) yes . . . C(1) C(2) H(1) 120.0 no . . . C(3) C(2) H(1) 120.0 no . . . C(2) C(3) H(2) 120.0 no . . . C(9) C(3) H(2) 120.0 no . . . C(5) C(4) H(3) 119.7 no . . . C(9) C(4) H(3) 119.7 no . . . C(4) C(5) H(4) 119.8 no . . . C(6) C(5) H(4) 119.8 no . . . C(5) C(6) H(5) 119.9 no . . . C(7) C(6) H(5) 119.9 no . . . C(6) C(7) H(6) 119.7 no . . . C(8) C(7) H(6) 119.7 no . . . S(1) C(10) H(7) 107.5 no . . . S(1) C(10) H(8) 107.5 no . . . C(1) C(10) H(7) 107.5 no . . . C(1) C(10) H(8) 107.5 no . . . H(7) C(10) H(8) 107.0 no . . . S(1) C(11) H(9) 109.7 no . . . S(1) C(11) H(10) 109.7 no . . . C(12) C(11) H(9) 109.7 no . . . C(12) C(11) H(10) 109.7 no . . . H(9) C(11) H(10) 108.2 no . . . S(2) C(12) H(11) 109.5 no . . . S(2) C(12) H(12) 109.5 no . . . C(11) C(12) H(11) 109.5 no . . . C(11) C(12) H(12) 109.5 no . . . H(11) C(12) H(12) 108.1 no . . . S(2) C(13) H(13) 107.9 no . . . S(2) C(13) H(14) 107.9 no . . . C(14) C(13) H(13) 107.9 no . . . C(14) C(13) H(14) 107.9 no . . . H(13) C(13) H(14) 107.2 no . . . C(14) C(15) H(15) 120.0 no . . . C(16) C(15) H(15) 119.9 no . . . C(15) C(16) H(16) 119.7 no . . . C(22) C(16) H(16) 119.7 no . . . C(18) C(17) H(17) 120.0 no . . . C(22) C(17) H(17) 120.0 no . . . C(17) C(18) H(18) 119.7 no . . . C(19) C(18) H(18) 119.7 no . . . C(18) C(19) H(19) 120.0 no . . . C(20) C(19) H(19) 120.0 no . . . C(19) C(20) H(20) 119.9 no . . . C(21) C(20) H(20) 119.9 no . . . C(23) C(24) H(21) 120.2 no . . . C(25) C(24) H(21) 120.2 no . . . C(24) C(25) H(22) 119.8 no . . . C(31) C(25) H(22) 119.8 no . . . C(27) C(26) H(23) 120.0 no . . . C(31) C(26) H(23) 120.0 no . . . C(26) C(27) H(24) 119.8 no . . . C(28) C(27) H(24) 119.8 no . . . C(27) C(28) H(25) 119.6 no . . . C(29) C(28) H(25) 119.6 no . . . C(28) C(29) H(26) 119.9 no . . . C(30) C(29) H(26) 119.9 no . . . S(3) C(32) H(27) 107.5 no . . . S(3) C(32) H(28) 107.5 no . . . C(23) C(32) H(27) 107.5 no . . . C(23) C(32) H(28) 107.5 no . . . H(27) C(32) H(28) 107.0 no . . . S(3) C(33) H(29) 109.1 no . . . S(3) C(33) H(30) 109.1 no . . . C(34) C(33) H(29) 109.1 no . . . C(34) C(33) H(30) 109.1 no . . . H(29) C(33) H(30) 107.8 no . . . S(4) C(34) H(31) 109.2 no . . . S(4) C(34) H(32) 109.2 no . . . C(33) C(34) H(31) 109.2 no . . . C(33) C(34) H(32) 109.2 no . . . H(31) C(34) H(32) 107.9 no . . . S(4) C(35) H(33) 108.6 no . . . S(4) C(35) H(34) 108.6 no . . . C(36) C(35) H(33) 108.6 no . . . C(36) C(35) H(34) 108.6 no . . . H(33) C(35) H(34) 107.5 no . . . C(36) C(37) H(35) 119.7 no . . . C(38) C(37) H(35) 119.7 no . . . C(37) C(38) H(36) 120.0 no . . . C(44) C(38) H(36) 120.0 no . . . C(40) C(39) H(37) 119.7 no . . . C(44) C(39) H(37) 119.7 no . . . C(39) C(40) H(38) 120.0 no . . . C(41) C(40) H(38) 120.0 no . . . C(40) C(41) H(39) 119.6 no . . . C(42) C(41) H(39) 119.5 no . . . C(41) C(42) H(40) 119.8 no . . . C(43) C(42) H(40) 119.8 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Hg(1) S(2) C(12) 9.5(2) ? . . . . S(1) Hg(1) S(2) C(13) 113.5(2) ? . . . . S(2) Hg(1) S(1) C(10) 123.34(14) ? . . . . S(2) Hg(1) S(1) C(11) 21.2(2) ? . . . . S(1) Hg(1) N(1) C(1) -7.5(2) ? . . . . S(1) Hg(1) N(1) C(8) 179.8(2) ? . . . . N(1) Hg(1) S(1) C(10) 5.97(16) ? . . . . N(1) Hg(1) S(1) C(11) -96.2(2) ? . . . . S(1) Hg(1) N(2) C(14) -63.2(5) ? . . . . S(1) Hg(1) N(2) C(21) 117.4(4) ? . . . . N(2) Hg(1) S(1) C(10) -161.19(18) ? . . . . N(2) Hg(1) S(1) C(11) 96.7(2) ? . . . . S(2) Hg(1) N(1) C(1) -91.1(2) ? . . . . S(2) Hg(1) N(1) C(8) 96.1(2) ? . . . . N(1) Hg(1) S(2) C(12) 89.6(2) ? . . . . N(1) Hg(1) S(2) C(13) -166.4(3) ? . . . . S(2) Hg(1) N(2) C(14) 14.9(4) ? . . . . S(2) Hg(1) N(2) C(21) -164.5(5) ? . . . . N(2) Hg(1) S(2) C(12) -127.3(2) ? . . . . N(2) Hg(1) S(2) C(13) -23.2(3) ? . . . . N(1) Hg(1) N(2) C(14) 137.2(4) ? . . . . N(1) Hg(1) N(2) C(21) -42.2(5) ? . . . . N(2) Hg(1) N(1) C(1) 158.3(2) ? . . . . N(2) Hg(1) N(1) C(8) -14.5(3) ? . . . . S(3) Hg(2) S(4) C(34) 9.5(2) ? . . . . S(3) Hg(2) S(4) C(35) 113.0(2) ? . . . . S(4) Hg(2) S(3) C(32) 119.4(2) ? . . . . S(4) Hg(2) S(3) C(33) 18.7(2) ? . . . . S(3) Hg(2) N(3) C(23) -5.6(4) ? . . . . S(3) Hg(2) N(3) C(30) 175.4(4) ? . . . . N(3) Hg(2) S(3) C(32) 8.3(2) ? . . . . N(3) Hg(2) S(3) C(33) -92.4(2) ? . . . . S(3) Hg(2) N(4) C(36) -63.4(5) ? . . . . S(3) Hg(2) N(4) C(43) 124.2(4) ? . . . . N(4) Hg(2) S(3) C(32) -164.6(3) ? . . . . N(4) Hg(2) S(3) C(33) 94.7(3) ? . . . . S(4) Hg(2) N(3) C(23) -91.0(4) ? . . . . S(4) Hg(2) N(3) C(30) 90.0(4) ? . . . . N(3) Hg(2) S(4) C(34) 90.2(2) ? . . . . N(3) Hg(2) S(4) C(35) -166.3(2) ? . . . . S(4) Hg(2) N(4) C(36) 15.1(4) ? . . . . S(4) Hg(2) N(4) C(43) -157.3(5) ? . . . . N(4) Hg(2) S(4) C(34) -130.1(2) ? . . . . N(4) Hg(2) S(4) C(35) -26.6(2) ? . . . . N(3) Hg(2) N(4) C(36) 127.3(5) ? . . . . N(3) Hg(2) N(4) C(43) -45.0(6) ? . . . . N(4) Hg(2) N(3) C(23) 167.3(4) ? . . . . N(4) Hg(2) N(3) C(30) -11.7(6) ? . . . . Hg(1) S(1) C(10) C(1) -5.6(3) ? . . . . Hg(1) S(1) C(11) C(12) -59.1(5) ? . . . . C(10) S(1) C(11) C(12) -157.0(5) ? . . . . C(11) S(1) C(10) C(1) 88.5(4) ? . . . . Hg(1) S(2) C(12) C(11) -47.8(2) ? . . . . Hg(1) S(2) C(13) C(14) 34.0(4) ? . . . . C(12) S(2) C(13) C(14) 126.6(5) ? . . . . C(13) S(2) C(12) C(11) -138.1(3) ? . . . . Hg(2) S(3) C(32) C(23) -12.1(5) ? . . . . Hg(2) S(3) C(33) C(34) -55.5(5) ? . . . . C(32) S(3) C(33) C(34) -152.4(5) ? . . . . C(33) S(3) C(32) C(23) 81.8(5) ? . . . . Hg(2) S(4) C(34) C(33) -46.1(4) ? . . . . Hg(2) S(4) C(35) C(36) 39.7(4) ? . . . . C(34) S(4) C(35) C(36) 132.8(5) ? . . . . C(35) S(4) C(34) C(33) -135.7(4) ? . . . . Hg(1) N(1) C(1) C(2) -171.9(3) ? . . . . Hg(1) N(1) C(1) C(10) 6.2(4) ? . . . . Hg(1) N(1) C(8) C(7) -9.3(4) ? . . . . Hg(1) N(1) C(8) C(9) 170.8(2) ? . . . . C(1) N(1) C(8) C(7) 178.0(3) ? . . . . C(1) N(1) C(8) C(9) -1.9(5) ? . . . . C(8) N(1) C(1) C(2) 1.0(5) ? . . . . C(8) N(1) C(1) C(10) 179.0(3) ? . . . . Hg(1) N(2) C(14) C(13) 3.6(8) ? . . . . Hg(1) N(2) C(14) C(15) -178.9(5) ? . . . . Hg(1) N(2) C(21) C(20) 0.2(6) ? . . . . Hg(1) N(2) C(21) C(22) -179.7(5) ? . . . . C(14) N(2) C(21) C(20) -179.2(6) ? . . . . C(14) N(2) C(21) C(22) 0.9(9) ? . . . . C(21) N(2) C(14) C(13) -177.0(6) ? . . . . C(21) N(2) C(14) C(15) 0.5(10) ? . . . . Hg(2) N(3) C(23) C(24) -178.1(4) ? . . . . Hg(2) N(3) C(23) C(32) -0.9(8) ? . . . . Hg(2) N(3) C(30) C(29) -3.4(8) ? . . . . Hg(2) N(3) C(30) C(31) 176.0(4) ? . . . . C(23) N(3) C(30) C(29) 177.6(6) ? . . . . C(23) N(3) C(30) C(31) -3.0(9) ? . . . . C(30) N(3) C(23) C(24) 0.9(9) ? . . . . C(30) N(3) C(23) C(32) 178.1(5) ? . . . . Hg(2) N(4) C(36) C(35) 8.1(8) ? . . . . Hg(2) N(4) C(36) C(37) -173.5(5) ? . . . . Hg(2) N(4) C(43) C(42) -7.1(8) ? . . . . Hg(2) N(4) C(43) C(44) 173.9(4) ? . . . . C(36) N(4) C(43) C(42) -179.1(6) ? . . . . C(36) N(4) C(43) C(44) 1.9(10) ? . . . . C(43) N(4) C(36) C(35) -179.5(6) ? . . . . C(43) N(4) C(36) C(37) -1.1(10) ? . . . . N(1) C(1) C(2) C(3) 0.3(6) ? . . . . N(1) C(1) C(10) S(1) 0.6(5) ? . . . . C(2) C(1) C(10) S(1) 178.8(3) ? . . . . C(10) C(1) C(2) C(3) -177.9(3) ? . . . . C(1) C(2) C(3) C(9) -0.6(6) ? . . . . C(2) C(3) C(9) C(4) 179.5(4) ? . . . . C(2) C(3) C(9) C(8) -0.3(5) ? . . . . C(5) C(4) C(9) C(3) -179.5(4) ? . . . . C(5) C(4) C(9) C(8) 0.3(6) ? . . . . C(9) C(4) C(5) C(6) -2.3(6) ? . . . . C(4) C(5) C(6) C(7) 2.1(6) ? . . . . C(5) C(6) C(7) C(8) 0.1(4) ? . . . . C(6) C(7) C(8) N(1) 178.1(3) ? . . . . C(6) C(7) C(8) C(9) -2.0(5) ? . . . . N(1) C(8) C(9) C(3) 1.6(5) ? . . . . N(1) C(8) C(9) C(4) -178.2(3) ? . . . . C(7) C(8) C(9) C(3) -178.3(3) ? . . . . C(7) C(8) C(9) C(4) 1.8(5) ? . . . . S(1) C(11) C(12) S(2) 82.6(4) ? . . . . S(2) C(13) C(14) N(2) -31.9(8) ? . . . . S(2) C(13) C(14) C(15) 150.6(5) ? . . . . N(2) C(14) C(15) C(16) -1.9(11) ? . . . . C(13) C(14) C(15) C(16) 175.7(6) ? . . . . C(14) C(15) C(16) C(22) 1.7(11) ? . . . . C(15) C(16) C(22) C(17) -179.2(7) ? . . . . C(15) C(16) C(22) C(21) -0.3(9) ? . . . . C(18) C(17) C(22) C(16) 178.9(7) ? . . . . C(18) C(17) C(22) C(21) -0.0(10) ? . . . . C(22) C(17) C(18) C(19) 1.4(11) ? . . . . C(17) C(18) C(19) C(20) -0.8(11) ? . . . . C(18) C(19) C(20) C(21) -1.2(11) ? . . . . C(19) C(20) C(21) N(2) -177.4(6) ? . . . . C(19) C(20) C(21) C(22) 2.5(10) ? . . . . N(2) C(21) C(22) C(16) -1.0(10) ? . . . . N(2) C(21) C(22) C(17) 178.0(6) ? . . . . C(20) C(21) C(22) C(16) 179.1(6) ? . . . . C(20) C(21) C(22) C(17) -1.9(10) ? . . . . N(3) C(23) C(24) C(25) 0.8(10) ? . . . . N(3) C(23) C(32) S(3) 10.5(8) ? . . . . C(24) C(23) C(32) S(3) -172.1(5) ? . . . . C(32) C(23) C(24) C(25) -176.5(6) ? . . . . C(23) C(24) C(25) C(31) -0.4(8) ? . . . . C(24) C(25) C(31) C(26) 178.9(6) ? . . . . C(24) C(25) C(31) C(30) -1.6(10) ? . . . . C(27) C(26) C(31) C(25) 179.3(6) ? . . . . C(27) C(26) C(31) C(30) -0.2(8) ? . . . . C(31) C(26) C(27) C(28) -2.0(10) ? . . . . C(26) C(27) C(28) C(29) 2.2(11) ? . . . . C(27) C(28) C(29) C(30) -0.1(9) ? . . . . C(28) C(29) C(30) N(3) 177.3(6) ? . . . . C(28) C(29) C(30) C(31) -2.1(9) ? . . . . N(3) C(30) C(31) C(25) 3.3(9) ? . . . . N(3) C(30) C(31) C(26) -177.2(6) ? . . . . C(29) C(30) C(31) C(25) -177.3(6) ? . . . . C(29) C(30) C(31) C(26) 2.3(9) ? . . . . S(3) C(33) C(34) S(4) 78.4(5) ? . . . . S(4) C(35) C(36) N(4) -39.6(8) ? . . . . S(4) C(35) C(36) C(37) 142.0(6) ? . . . . N(4) C(36) C(37) C(38) -0.7(11) ? . . . . C(35) C(36) C(37) C(38) 177.7(7) ? . . . . C(36) C(37) C(38) C(44) 1.7(11) ? . . . . C(37) C(38) C(44) C(39) 178.8(7) ? . . . . C(37) C(38) C(44) C(43) -0.9(10) ? . . . . C(40) C(39) C(44) C(38) -179.2(7) ? . . . . C(40) C(39) C(44) C(43) 0.5(10) ? . . . . C(44) C(39) C(40) C(41) -0.6(11) ? . . . . C(39) C(40) C(41) C(42) -0.2(8) ? . . . . C(40) C(41) C(42) C(43) 1.1(11) ? . . . . C(41) C(42) C(43) N(4) 179.8(5) ? . . . . C(41) C(42) C(43) C(44) -1.1(10) ? . . . . N(4) C(43) C(44) C(38) -0.8(10) ? . . . . N(4) C(43) C(44) C(39) 179.4(6) ? . . . . C(42) C(43) C(44) C(38) -179.9(5) ? . . . . C(42) C(43) C(44) C(39) 0.3(8) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Hg(1) O(1) 2.861(4) ? . . Hg(1) O(7) 3.593(7) ? . . Hg(2) O(5) 2.936(6) ? . . S(1) O(1) 3.299(5) ? . . S(1) O(4) 3.313(8) ? . 2_575 S(1) O(7) 3.451(7) ? . . S(1) O(8) 3.438(5) ? . . S(2) O(10) 3.169(6) ? . 1_455 S(2) O(14) 3.230(3) ? . 2_565 S(3) O(5) 3.286(6) ? . . S(3) O(6) 3.412(8) ? . . S(3) O(11) 3.128(7) ? . . S(4) O(3) 3.466(5) ? . 1_545 S(4) O(13) 3.354(5) ? . 2_666 S(4) O(15) 3.316(6) ? . . S(4) O(16) 3.209(5) ? . 2_666 O(1) Hg(1) 2.861(4) ? . . O(1) S(1) 3.299(5) ? . . O(1) N(1) 3.360(6) ? . . O(1) C(10) 3.572(8) ? . . O(1) C(17) 3.319(9) ? . 2_576 O(1) C(20) 3.153(10) ? . . O(2) N(1) 3.394(7) ? . . O(2) C(1) 2.983(6) ? . . O(2) C(2) 3.247(8) ? . . O(2) C(10) 3.203(6) ? . . O(2) C(27) 3.569(12) ? . 2_576 O(2) C(33) 2.959(9) ? . 1_565 O(2) C(34) 3.449(8) ? . 1_565 O(3) S(4) 3.466(5) ? . 1_565 O(3) O(13) 3.557(4) ? . 2_676 O(3) C(16) 3.485(9) ? . 2_576 O(3) C(26) 3.451(10) ? . 2_576 O(3) C(27) 3.486(11) ? . 2_576 O(3) C(37) 3.487(9) ? . 2_676 O(4) S(1) 3.313(8) ? . 2_575 O(4) O(8) 3.280(9) ? . . O(4) C(10) 3.264(11) ? . 2_575 O(4) C(11) 3.202(11) ? . 2_575 O(4) C(38) 3.499(10) ? . 2_676 O(5) Hg(2) 2.936(6) ? . . O(5) S(3) 3.286(6) ? . . O(5) N(3) 3.133(8) ? . . O(5) C(18) 3.553(10) ? . 2_576 O(5) C(23) 3.325(7) ? . . O(5) C(32) 3.272(7) ? . . O(5) C(39) 3.574(8) ? . 2_676 O(5) C(42) 3.550(6) ? . . O(6) S(3) 3.412(8) ? . . O(6) C(2) 3.554(11) ? . 2_575 O(6) C(32) 3.295(10) ? . . O(6) C(33) 3.316(7) ? . 2_565 O(7) Hg(1) 3.593(7) ? . . O(7) S(1) 3.451(7) ? . . O(7) N(2) 3.488(9) ? . . O(7) C(12) 3.451(6) ? . . O(7) C(13) 3.180(8) ? . . O(7) C(14) 3.401(10) ? . . O(7) C(18) 3.486(7) ? . 2_576 O(8) S(1) 3.438(5) ? . . O(8) O(4) 3.280(9) ? . . O(8) C(10) 3.267(10) ? . 2_575 O(8) C(38) 3.318(5) ? . 2_676 O(8) C(39) 3.586(8) ? . 2_676 O(9) C(3) 3.583(10) ? . 2_575 O(9) C(24) 3.284(7) ? . 2_565 O(9) C(32) 3.319(8) ? . 2_565 O(10) S(2) 3.169(6) ? . 1_655 O(10) N(2) 3.202(6) ? . 1_655 O(10) C(3) 3.499(8) ? . 2_575 O(10) C(4) 3.598(8) ? . 2_575 O(10) C(13) 3.337(10) ? . 1_655 O(10) C(14) 3.071(8) ? . 1_655 O(11) S(3) 3.128(7) ? . . O(11) C(34) 3.390(9) ? . . O(11) C(35) 3.529(10) ? . . O(11) C(40) 3.373(7) ? . 2_676 O(12) O(14) 3.592(8) ? . . O(12) C(12) 3.249(6) ? . 2_565 O(12) C(13) 3.312(10) ? . 1_655 O(12) C(14) 3.288(7) ? . 1_655 O(12) C(15) 3.117(7) ? . 1_655 O(13) S(4) 3.354(5) ? . 2_666 O(13) O(3) 3.557(4) ? . 2_676 O(13) C(15) 3.186(9) ? . 1_655 O(13) C(16) 3.275(8) ? . 1_655 O(13) C(25) 3.515(10) ? . 1_655 O(13) C(26) 3.444(8) ? . 1_655 O(13) C(35) 3.395(10) ? . . O(14) S(2) 3.230(3) ? . 2_565 O(14) O(12) 3.592(8) ? . . O(14) C(5) 3.397(9) ? . 1_645 O(14) C(11) 3.216(5) ? . 2_565 O(14) C(12) 3.067(6) ? . 2_565 O(14) C(25) 3.365(7) ? . 1_655 O(15) S(4) 3.316(6) ? . . O(15) C(11) 3.182(6) ? . 2_565 O(15) C(12) 3.564(7) ? . 2_565 O(15) C(34) 3.234(9) ? . . O(15) C(35) 3.308(8) ? . . O(15) C(36) 3.554(8) ? . 2_666 O(15) C(37) 3.339(9) ? . 2_666 O(16) S(4) 3.209(5) ? . 2_666 O(16) N(4) 3.049(8) ? . 2_666 O(16) C(29) 3.400(9) ? . 2_666 O(16) C(35) 3.405(10) ? . 2_666 O(16) C(36) 2.957(9) ? . 2_666 O(16) C(37) 3.424(9) ? . 2_666 O(16) C(43) 3.556(8) ? . 2_666 N(1) O(1) 3.360(6) ? . . N(1) O(2) 3.394(7) ? . . N(1) C(5) 3.579(5) ? . 2_475 N(2) O(7) 3.488(9) ? . . N(2) O(10) 3.202(6) ? . 1_455 N(3) O(5) 3.133(8) ? . . N(4) O(16) 3.049(8) ? . 2_666 N(4) C(40) 3.537(9) ? . 2_676 C(1) O(2) 2.983(6) ? . . C(2) O(2) 3.247(8) ? . . C(2) O(6) 3.554(11) ? . 2_575 C(3) O(9) 3.583(10) ? . 2_575 C(3) O(10) 3.499(8) ? . 2_575 C(4) O(10) 3.598(8) ? . 2_575 C(5) O(14) 3.397(9) ? . 1_465 C(5) N(1) 3.579(5) ? . 2_475 C(7) C(9) 3.496(5) ? . 2_475 C(9) C(7) 3.496(5) ? . 2_475 C(10) O(1) 3.572(8) ? . . C(10) O(2) 3.203(6) ? . . C(10) O(4) 3.264(11) ? . 2_575 C(10) O(8) 3.267(10) ? . 2_575 C(11) O(4) 3.202(11) ? . 2_575 C(11) O(14) 3.216(5) ? . 2_565 C(11) O(15) 3.182(6) ? . 2_565 C(12) O(7) 3.451(6) ? . . C(12) O(12) 3.249(6) ? . 2_565 C(12) O(14) 3.067(6) ? . 2_565 C(12) O(15) 3.564(7) ? . 2_565 C(12) C(34) 3.596(11) ? . 2_565 C(13) O(7) 3.180(8) ? . . C(13) O(10) 3.337(10) ? . 1_455 C(13) O(12) 3.312(10) ? . 1_455 C(14) O(7) 3.401(10) ? . . C(14) O(10) 3.071(8) ? . 1_455 C(14) O(12) 3.288(7) ? . 1_455 C(15) O(12) 3.117(7) ? . 1_455 C(15) O(13) 3.186(9) ? . 1_455 C(15) C(25) 3.553(11) ? . . C(16) O(3) 3.485(9) ? . 2_576 C(16) O(13) 3.275(8) ? . 1_455 C(17) O(1) 3.319(9) ? . 2_576 C(17) C(20) 3.534(10) ? . 2_576 C(18) O(5) 3.553(10) ? . 2_576 C(18) O(7) 3.486(7) ? . 2_576 C(18) C(21) 3.496(10) ? . 2_576 C(19) C(22) 3.524(10) ? . 2_576 C(20) O(1) 3.153(10) ? . . C(20) C(17) 3.534(10) ? . 2_576 C(21) C(18) 3.496(10) ? . 2_576 C(22) C(19) 3.524(10) ? . 2_576 C(23) O(5) 3.325(7) ? . . C(24) O(9) 3.284(7) ? . 2_565 C(25) O(13) 3.515(10) ? . 1_455 C(25) O(14) 3.365(7) ? . 1_455 C(25) C(15) 3.553(11) ? . . C(25) C(28) 3.464(10) ? . 2_566 C(26) O(3) 3.451(10) ? . 2_576 C(26) O(13) 3.444(8) ? . 1_455 C(26) C(29) 3.596(9) ? . 2_566 C(26) C(30) 3.517(9) ? . 2_566 C(27) O(2) 3.569(12) ? . 2_576 C(27) O(3) 3.486(11) ? . 2_576 C(28) C(25) 3.464(10) ? . 2_566 C(28) C(31) 3.579(9) ? . 2_566 C(29) O(16) 3.400(9) ? . 2_666 C(29) C(26) 3.596(9) ? . 2_566 C(30) C(26) 3.517(9) ? . 2_566 C(31) C(28) 3.579(9) ? . 2_566 C(32) O(5) 3.272(7) ? . . C(32) O(6) 3.295(10) ? . . C(32) O(9) 3.319(8) ? . 2_565 C(33) O(2) 2.959(9) ? . 1_545 C(33) O(6) 3.316(7) ? . 2_565 C(34) O(2) 3.449(8) ? . 1_545 C(34) O(11) 3.390(9) ? . . C(34) O(15) 3.234(9) ? . . C(34) C(12) 3.596(11) ? . 2_565 C(35) O(11) 3.529(10) ? . . C(35) O(13) 3.395(10) ? . . C(35) O(15) 3.308(8) ? . . C(35) O(16) 3.405(10) ? . 2_666 C(36) O(15) 3.554(8) ? . 2_666 C(36) O(16) 2.957(9) ? . 2_666 C(37) O(3) 3.487(9) ? . 2_676 C(37) O(15) 3.339(9) ? . 2_666 C(37) O(16) 3.424(9) ? . 2_666 C(38) O(4) 3.499(10) ? . 2_676 C(38) O(8) 3.318(5) ? . 2_676 C(39) O(5) 3.574(8) ? . 2_676 C(39) O(8) 3.586(8) ? . 2_676 C(39) C(42) 3.488(10) ? . 2_676 C(40) O(11) 3.373(7) ? . 2_676 C(40) N(4) 3.537(9) ? . 2_676 C(40) C(43) 3.499(10) ? . 2_676 C(41) C(44) 3.497(10) ? . 2_676 C(42) O(5) 3.550(6) ? . . C(42) C(39) 3.488(10) ? . 2_676 C(42) C(44) 3.531(9) ? . 2_676 C(43) O(16) 3.556(8) ? . 2_666 C(43) C(40) 3.499(10) ? . 2_676 C(44) C(41) 3.497(10) ? . 2_676 C(44) C(42) 3.531(9) ? . 2_676 Cl(1) H(7) 3.153 ? . . Cl(1) H(10) 3.481 ? . 2_575 Cl(1) H(17) 3.113 ? . 2_576 Cl(1) H(24) 3.203 ? . 2_576 Cl(1) H(29) 3.423 ? . 1_565 Cl(1) H(32) 3.313 ? . 1_565 Cl(1) H(35) 3.359 ? . 2_676 Cl(2) H(1) 3.207 ? . 2_575 Cl(2) H(11) 3.339 ? . . Cl(2) H(18) 3.006 ? . 2_576 Cl(2) H(27) 2.981 ? . . Cl(2) H(36) 3.583 ? . 2_676 Cl(2) H(37) 3.255 ? . 2_676 Cl(3) H(2) 2.972 ? . 2_575 Cl(3) H(3) 3.565 ? . 2_575 Cl(3) H(12) 3.456 ? . 2_565 Cl(3) H(13) 3.474 ? . 1_655 Cl(3) H(31) 3.056 ? . . Cl(3) H(34) 3.290 ? . . Cl(3) H(38) 3.204 ? . 2_676 Cl(4) H(4) 3.299 ? . 1_645 Cl(4) H(9) 3.341 ? . 2_565 Cl(4) H(10) 3.518 ? . 2_565 Cl(4) H(12) 3.326 ? . 2_565 Cl(4) H(15) 3.282 ? . 1_655 Cl(4) H(22) 2.870 ? . 1_655 Cl(4) H(23) 3.495 ? . 1_655 Cl(4) H(33) 3.272 ? . . S(1) H(7) 3.161 ? . 2_575 S(2) H(3) 3.217 ? . 2_475 S(4) H(23) 3.456 ? . 2_566 O(1) H(7) 3.412 ? . . O(1) H(17) 2.532 ? . 2_576 O(1) H(20) 2.504 ? . . O(1) H(24) 3.495 ? . 2_576 O(2) H(1) 3.490 ? . . O(2) H(7) 2.650 ? . . O(2) H(24) 2.666 ? . 2_576 O(2) H(29) 2.394 ? . 1_565 O(2) H(30) 2.791 ? . 1_565 O(2) H(32) 3.063 ? . 1_565 O(3) H(16) 2.595 ? . 2_576 O(3) H(17) 2.946 ? . 2_576 O(3) H(23) 2.931 ? . 2_576 O(3) H(24) 2.983 ? . 2_576 O(3) H(29) 3.417 ? . 1_565 O(3) H(32) 3.208 ? . 1_565 O(3) H(35) 2.573 ? . 2_676 O(4) H(7) 2.939 ? . . O(4) H(7) 3.390 ? . 2_575 O(4) H(8) 2.645 ? . 2_575 O(4) H(10) 2.472 ? . 2_575 O(4) H(17) 3.460 ? . 2_576 O(4) H(32) 3.176 ? . 1_565 O(4) H(35) 3.114 ? . 2_676 O(4) H(36) 2.857 ? . 2_676 O(5) H(18) 2.802 ? . 2_576 O(5) H(27) 2.972 ? . . O(5) H(37) 2.854 ? . 2_676 O(5) H(40) 2.693 ? . . O(6) H(1) 2.704 ? . 2_575 O(6) H(7) 3.600 ? . 2_575 O(6) H(11) 3.078 ? . . O(6) H(27) 2.510 ? . . O(6) H(30) 2.368 ? . 2_565 O(7) H(11) 2.583 ? . . O(7) H(14) 2.409 ? . . O(7) H(18) 2.547 ? . 2_576 O(7) H(27) 3.061 ? . . O(8) H(1) 2.777 ? . 2_575 O(8) H(7) 2.922 ? . 2_575 O(8) H(8) 2.710 ? . 2_575 O(8) H(17) 3.547 ? . 2_576 O(8) H(18) 3.264 ? . 2_576 O(8) H(36) 2.427 ? . 2_676 O(8) H(37) 2.788 ? . 2_676 O(9) H(2) 2.688 ? . 2_575 O(9) H(3) 3.030 ? . 2_575 O(9) H(11) 3.579 ? . 2_565 O(9) H(12) 3.569 ? . 2_565 O(9) H(13) 3.502 ? . 2_565 O(9) H(14) 3.238 ? . 2_565 O(9) H(21) 2.427 ? . 2_565 O(9) H(27) 2.896 ? . 2_565 O(9) H(28) 2.899 ? . 2_565 O(9) H(31) 3.539 ? . . O(10) H(2) 2.815 ? . 2_575 O(10) H(3) 2.936 ? . 2_575 O(10) H(6) 2.992 ? . 1_655 O(10) H(13) 3.368 ? . 1_655 O(10) H(38) 2.850 ? . 2_676 O(11) H(2) 2.995 ? . 2_575 O(11) H(31) 2.528 ? . . O(11) H(34) 2.699 ? . . O(11) H(38) 2.458 ? . 2_676 O(12) H(11) 3.461 ? . 2_565 O(12) H(12) 2.412 ? . 2_565 O(12) H(13) 2.699 ? . 1_655 O(12) H(15) 2.883 ? . 1_655 O(12) H(31) 2.688 ? . . O(12) H(34) 2.771 ? . . O(13) H(15) 2.520 ? . 1_655 O(13) H(16) 2.707 ? . 1_655 O(13) H(22) 2.697 ? . 1_655 O(13) H(23) 2.597 ? . 1_655 O(13) H(33) 2.609 ? . . O(13) H(34) 3.298 ? . . O(14) H(3) 3.318 ? . 1_645 O(14) H(4) 2.625 ? . 1_645 O(14) H(9) 2.730 ? . 2_565 O(14) H(10) 3.368 ? . 2_565 O(14) H(12) 2.615 ? . 2_565 O(14) H(15) 2.924 ? . 1_655 O(14) H(22) 2.453 ? . 1_655 O(15) H(9) 3.079 ? . 2_565 O(15) H(10) 2.608 ? . 2_565 O(15) H(12) 2.978 ? . 2_565 O(15) H(31) 3.334 ? . . O(15) H(32) 2.679 ? . . O(15) H(33) 2.812 ? . . O(15) H(33) 3.106 ? . 2_666 O(15) H(34) 3.334 ? . . O(15) H(35) 3.135 ? . 2_666 O(16) H(4) 2.969 ? . 1_645 O(16) H(22) 3.092 ? . 1_655 O(16) H(23) 3.355 ? . 1_655 O(16) H(26) 2.630 ? . 2_666 O(16) H(33) 3.554 ? . 2_666 N(2) H(18) 3.508 ? . 2_576 N(4) H(38) 3.453 ? . 2_676 C(2) H(5) 3.557 ? . 2_475 C(2) H(37) 3.151 ? . 1_454 C(3) H(5) 3.577 ? . 2_475 C(3) H(28) 3.292 ? . 1_565 C(4) H(6) 3.564 ? . 2_475 C(4) H(21) 3.296 ? . 1_565 C(4) H(25) 2.974 ? . 2_576 C(5) H(9) 3.236 ? . 2_475 C(5) H(25) 2.784 ? . 2_576 C(6) H(25) 2.891 ? . 2_576 C(7) H(25) 3.137 ? . 2_576 C(8) H(25) 3.283 ? . 2_576 C(9) H(25) 3.216 ? . 2_576 C(11) H(4) 3.420 ? . 2_475 C(11) H(32) 2.935 ? . 2_565 C(12) H(31) 3.246 ? . 2_565 C(12) H(32) 3.036 ? . 2_565 C(15) H(22) 3.241 ? . . C(16) H(19) 3.544 ? . 2_576 C(16) H(35) 3.419 ? . 1_455 C(17) H(35) 3.585 ? . 1_455 C(17) H(36) 3.517 ? . 1_455 C(17) H(39) 2.875 ? . 2_576 C(18) H(39) 2.945 ? . 2_576 C(18) H(40) 3.281 ? . 2_576 C(19) H(39) 3.058 ? . 2_576 C(19) H(40) 3.405 ? . 2_576 C(20) H(17) 3.550 ? . 2_576 C(20) H(39) 3.108 ? . 2_576 C(21) H(18) 3.507 ? . 2_576 C(21) H(39) 3.072 ? . 2_576 C(22) H(39) 2.938 ? . 2_576 C(24) H(3) 3.440 ? . 1_545 C(24) H(14) 3.439 ? . . C(25) H(15) 2.984 ? . . C(25) H(25) 3.438 ? . 2_566 C(26) H(16) 3.503 ? . . C(26) H(19) 3.056 ? . 2_576 C(27) H(19) 2.987 ? . 2_576 C(27) H(20) 3.569 ? . 2_576 C(28) H(19) 2.948 ? . 2_576 C(28) H(20) 3.565 ? . 2_576 C(29) H(19) 2.942 ? . 2_576 C(30) H(19) 2.970 ? . 2_576 C(31) H(19) 3.048 ? . 2_576 C(34) H(10) 3.108 ? . 2_565 C(34) H(11) 3.522 ? . 2_565 C(34) H(12) 3.034 ? . 2_565 C(37) H(16) 3.462 ? . 1_655 C(37) H(17) 3.373 ? . 1_655 C(38) H(8) 3.491 ? . 1_656 C(38) H(17) 3.338 ? . 1_655 C(38) H(39) 3.511 ? . 2_676 C(39) H(1) 3.330 ? . 1_656 C(39) H(5) 2.885 ? . 2_576 C(39) H(40) 3.500 ? . 2_676 C(40) H(5) 2.813 ? . 2_576 C(41) H(5) 3.098 ? . 2_576 C(42) H(5) 3.426 ? . 2_576 C(43) H(5) 3.482 ? . 2_576 C(44) H(5) 3.229 ? . 2_576 H(1) Cl(2) 3.207 ? . 2_575 H(1) O(2) 3.490 ? . . H(1) O(6) 2.704 ? . 2_575 H(1) O(8) 2.777 ? . 2_575 H(1) C(39) 3.330 ? . 1_454 H(1) H(30) 3.444 ? . 1_565 H(1) H(37) 2.550 ? . 1_454 H(2) Cl(3) 2.972 ? . 2_575 H(2) O(9) 2.688 ? . 2_575 H(2) O(10) 2.815 ? . 2_575 H(2) O(11) 2.995 ? . 2_575 H(2) H(21) 3.340 ? . 1_565 H(2) H(28) 2.806 ? . 1_565 H(2) H(38) 3.468 ? . 1_454 H(3) Cl(3) 3.565 ? . 2_575 H(3) S(2) 3.217 ? . 2_475 H(3) O(9) 3.030 ? . 2_575 H(3) O(10) 2.936 ? . 2_575 H(3) O(14) 3.318 ? . 1_465 H(3) C(24) 3.440 ? . 1_565 H(3) H(21) 2.700 ? . 1_565 H(3) H(25) 3.486 ? . 2_576 H(4) Cl(4) 3.299 ? . 1_465 H(4) O(14) 2.625 ? . 1_465 H(4) O(16) 2.969 ? . 1_465 H(4) C(11) 3.420 ? . 2_475 H(4) H(9) 2.441 ? . 2_475 H(4) H(25) 3.182 ? . 2_576 H(5) C(2) 3.557 ? . 2_475 H(5) C(3) 3.577 ? . 2_475 H(5) C(39) 2.885 ? . 2_576 H(5) C(40) 2.813 ? . 2_576 H(5) C(41) 3.098 ? . 2_576 H(5) C(42) 3.426 ? . 2_576 H(5) C(43) 3.482 ? . 2_576 H(5) C(44) 3.229 ? . 2_576 H(5) H(25) 3.360 ? . 2_576 H(5) H(37) 3.281 ? . 2_576 H(5) H(38) 3.166 ? . 2_576 H(5) H(39) 3.581 ? . 2_576 H(6) O(10) 2.992 ? . 1_455 H(6) C(4) 3.564 ? . 2_475 H(6) H(38) 3.581 ? . 2_576 H(7) Cl(1) 3.153 ? . . H(7) S(1) 3.161 ? . 2_575 H(7) O(1) 3.412 ? . . H(7) O(2) 2.650 ? . . H(7) O(4) 2.939 ? . . H(7) O(4) 3.390 ? . 2_575 H(7) O(6) 3.600 ? . 2_575 H(7) O(8) 2.922 ? . 2_575 H(7) H(7) 3.347 ? . 2_575 H(8) O(4) 2.645 ? . 2_575 H(8) O(8) 2.710 ? . 2_575 H(8) C(38) 3.491 ? . 1_454 H(8) H(36) 2.892 ? . 1_454 H(8) H(37) 3.488 ? . 1_454 H(9) Cl(4) 3.341 ? . 2_565 H(9) O(14) 2.730 ? . 2_565 H(9) O(15) 3.079 ? . 2_565 H(9) C(5) 3.236 ? . 2_475 H(9) H(4) 2.441 ? . 2_475 H(10) Cl(1) 3.481 ? . 2_575 H(10) Cl(4) 3.518 ? . 2_565 H(10) O(4) 2.472 ? . 2_575 H(10) O(14) 3.368 ? . 2_565 H(10) O(15) 2.608 ? . 2_565 H(10) C(34) 3.108 ? . 2_565 H(10) H(31) 3.346 ? . 2_565 H(10) H(32) 2.156 ? . 2_565 H(11) Cl(2) 3.339 ? . . H(11) O(6) 3.078 ? . . H(11) O(7) 2.583 ? . . H(11) O(9) 3.579 ? . 2_565 H(11) O(12) 3.461 ? . 2_565 H(11) C(34) 3.522 ? . 2_565 H(11) H(30) 3.354 ? . 2_565 H(11) H(31) 3.180 ? . 2_565 H(11) H(32) 3.089 ? . 2_565 H(12) Cl(3) 3.456 ? . 2_565 H(12) Cl(4) 3.326 ? . 2_565 H(12) O(9) 3.569 ? . 2_565 H(12) O(12) 2.412 ? . 2_565 H(12) O(14) 2.615 ? . 2_565 H(12) O(15) 2.978 ? . 2_565 H(12) C(34) 3.034 ? . 2_565 H(12) H(31) 2.540 ? . 2_565 H(12) H(32) 2.621 ? . 2_565 H(13) Cl(3) 3.474 ? . 1_455 H(13) O(9) 3.502 ? . 2_565 H(13) O(10) 3.368 ? . 1_455 H(13) O(12) 2.699 ? . 1_455 H(13) H(13) 3.346 ? . 2_465 H(13) H(21) 3.474 ? . . H(14) O(7) 2.409 ? . . H(14) O(9) 3.238 ? . 2_565 H(14) C(24) 3.439 ? . . H(14) H(21) 3.184 ? . . H(14) H(27) 3.517 ? . . H(15) Cl(4) 3.282 ? . 1_455 H(15) O(12) 2.883 ? . 1_455 H(15) O(13) 2.520 ? . 1_455 H(15) O(14) 2.924 ? . 1_455 H(15) C(25) 2.984 ? . . H(15) H(22) 2.491 ? . . H(15) H(23) 3.554 ? . . H(16) O(3) 2.595 ? . 2_576 H(16) O(13) 2.707 ? . 1_455 H(16) C(26) 3.503 ? . . H(16) C(37) 3.462 ? . 1_455 H(16) H(23) 3.058 ? . . H(16) H(33) 3.422 ? . 1_455 H(16) H(35) 2.775 ? . 1_455 H(17) Cl(1) 3.113 ? . 2_576 H(17) O(1) 2.532 ? . 2_576 H(17) O(3) 2.946 ? . 2_576 H(17) O(4) 3.460 ? . 2_576 H(17) O(8) 3.547 ? . 2_576 H(17) C(20) 3.550 ? . 2_576 H(17) C(37) 3.373 ? . 1_455 H(17) C(38) 3.338 ? . 1_455 H(17) H(20) 3.570 ? . 2_576 H(17) H(35) 2.978 ? . 1_455 H(17) H(36) 2.896 ? . 1_455 H(17) H(39) 3.358 ? . 2_576 H(18) Cl(2) 3.006 ? . 2_576 H(18) O(5) 2.802 ? . 2_576 H(18) O(7) 2.547 ? . 2_576 H(18) O(8) 3.264 ? . 2_576 H(18) N(2) 3.508 ? . 2_576 H(18) C(21) 3.507 ? . 2_576 H(18) H(39) 3.475 ? . 2_576 H(18) H(40) 3.223 ? . 2_576 H(19) C(16) 3.544 ? . 2_576 H(19) C(26) 3.056 ? . 2_576 H(19) C(27) 2.987 ? . 2_576 H(19) C(28) 2.948 ? . 2_576 H(19) C(29) 2.942 ? . 2_576 H(19) C(30) 2.970 ? . 2_576 H(19) C(31) 3.048 ? . 2_576 H(19) H(24) 3.514 ? . 2_576 H(19) H(25) 3.483 ? . 2_576 H(19) H(26) 3.474 ? . 2_576 H(19) H(40) 3.421 ? . 2_576 H(20) O(1) 2.504 ? . . H(20) C(27) 3.569 ? . 2_576 H(20) C(28) 3.565 ? . 2_576 H(20) H(17) 3.570 ? . 2_576 H(20) H(24) 3.522 ? . 2_576 H(20) H(25) 3.545 ? . 2_576 H(21) O(9) 2.427 ? . 2_565 H(21) C(4) 3.296 ? . 1_545 H(21) H(2) 3.340 ? . 1_545 H(21) H(3) 2.700 ? . 1_545 H(21) H(13) 3.474 ? . . H(21) H(14) 3.184 ? . . H(22) Cl(4) 2.870 ? . 1_455 H(22) O(13) 2.697 ? . 1_455 H(22) O(14) 2.453 ? . 1_455 H(22) O(16) 3.092 ? . 1_455 H(22) C(15) 3.241 ? . . H(22) H(15) 2.491 ? . . H(22) H(25) 3.464 ? . 2_566 H(23) Cl(4) 3.495 ? . 1_455 H(23) S(4) 3.456 ? . 2_566 H(23) O(3) 2.931 ? . 2_576 H(23) O(13) 2.597 ? . 1_455 H(23) O(16) 3.355 ? . 1_455 H(23) H(15) 3.554 ? . . H(23) H(16) 3.058 ? . . H(23) H(26) 3.574 ? . 2_566 H(24) Cl(1) 3.203 ? . 2_576 H(24) O(1) 3.495 ? . 2_576 H(24) O(2) 2.666 ? . 2_576 H(24) O(3) 2.983 ? . 2_576 H(24) H(19) 3.514 ? . 2_576 H(24) H(20) 3.522 ? . 2_576 H(24) H(29) 2.812 ? . 2_566 H(25) C(4) 2.974 ? . 2_576 H(25) C(5) 2.784 ? . 2_576 H(25) C(6) 2.891 ? . 2_576 H(25) C(7) 3.137 ? . 2_576 H(25) C(8) 3.283 ? . 2_576 H(25) C(9) 3.216 ? . 2_576 H(25) C(25) 3.438 ? . 2_566 H(25) H(3) 3.486 ? . 2_576 H(25) H(4) 3.182 ? . 2_576 H(25) H(5) 3.360 ? . 2_576 H(25) H(19) 3.483 ? . 2_576 H(25) H(20) 3.545 ? . 2_576 H(25) H(22) 3.464 ? . 2_566 H(26) O(16) 2.630 ? . 2_666 H(26) H(19) 3.474 ? . 2_576 H(26) H(23) 3.574 ? . 2_566 H(27) Cl(2) 2.981 ? . . H(27) O(5) 2.972 ? . . H(27) O(6) 2.510 ? . . H(27) O(7) 3.061 ? . . H(27) O(9) 2.896 ? . 2_565 H(27) H(14) 3.517 ? . . H(28) O(9) 2.899 ? . 2_565 H(28) C(3) 3.292 ? . 1_545 H(28) H(2) 2.806 ? . 1_545 H(29) Cl(1) 3.423 ? . 1_545 H(29) O(2) 2.394 ? . 1_545 H(29) O(3) 3.417 ? . 1_545 H(29) H(24) 2.812 ? . 2_566 H(30) O(2) 2.791 ? . 1_545 H(30) O(6) 2.368 ? . 2_565 H(30) H(1) 3.444 ? . 1_545 H(30) H(11) 3.354 ? . 2_565 H(31) Cl(3) 3.056 ? . . H(31) O(9) 3.539 ? . . H(31) O(11) 2.528 ? . . H(31) O(12) 2.688 ? . . H(31) O(15) 3.334 ? . . H(31) C(12) 3.246 ? . 2_565 H(31) H(10) 3.346 ? . 2_565 H(31) H(11) 3.180 ? . 2_565 H(31) H(12) 2.540 ? . 2_565 H(32) Cl(1) 3.313 ? . 1_545 H(32) O(2) 3.063 ? . 1_545 H(32) O(3) 3.208 ? . 1_545 H(32) O(4) 3.176 ? . 1_545 H(32) O(15) 2.679 ? . . H(32) C(11) 2.935 ? . 2_565 H(32) C(12) 3.036 ? . 2_565 H(32) H(10) 2.156 ? . 2_565 H(32) H(11) 3.089 ? . 2_565 H(32) H(12) 2.621 ? . 2_565 H(33) Cl(4) 3.272 ? . . H(33) O(13) 2.609 ? . . H(33) O(15) 2.812 ? . . H(33) O(15) 3.106 ? . 2_666 H(33) O(16) 3.554 ? . 2_666 H(33) H(16) 3.422 ? . 1_655 H(33) H(33) 3.447 ? . 2_666 H(34) Cl(3) 3.290 ? . . H(34) O(11) 2.699 ? . . H(34) O(12) 2.771 ? . . H(34) O(13) 3.298 ? . . H(34) O(15) 3.334 ? . . H(35) Cl(1) 3.359 ? . 2_676 H(35) O(3) 2.573 ? . 2_676 H(35) O(4) 3.114 ? . 2_676 H(35) O(15) 3.135 ? . 2_666 H(35) C(16) 3.419 ? . 1_655 H(35) C(17) 3.585 ? . 1_655 H(35) H(16) 2.775 ? . 1_655 H(35) H(17) 2.978 ? . 1_655 H(36) Cl(2) 3.583 ? . 2_676 H(36) O(4) 2.857 ? . 2_676 H(36) O(8) 2.427 ? . 2_676 H(36) C(17) 3.517 ? . 1_655 H(36) H(8) 2.892 ? . 1_656 H(36) H(17) 2.896 ? . 1_655 H(37) Cl(2) 3.255 ? . 2_676 H(37) O(5) 2.854 ? . 2_676 H(37) O(8) 2.788 ? . 2_676 H(37) C(2) 3.151 ? . 1_656 H(37) H(1) 2.550 ? . 1_656 H(37) H(5) 3.281 ? . 2_576 H(37) H(8) 3.488 ? . 1_656 H(37) H(40) 3.468 ? . 2_676 H(38) Cl(3) 3.204 ? . 2_676 H(38) O(10) 2.850 ? . 2_676 H(38) O(11) 2.458 ? . 2_676 H(38) N(4) 3.453 ? . 2_676 H(38) H(2) 3.468 ? . 1_656 H(38) H(5) 3.166 ? . 2_576 H(38) H(6) 3.581 ? . 2_576 H(39) C(17) 2.875 ? . 2_576 H(39) C(18) 2.945 ? . 2_576 H(39) C(19) 3.058 ? . 2_576 H(39) C(20) 3.108 ? . 2_576 H(39) C(21) 3.072 ? . 2_576 H(39) C(22) 2.938 ? . 2_576 H(39) C(38) 3.511 ? . 2_676 H(39) H(5) 3.581 ? . 2_576 H(39) H(17) 3.358 ? . 2_576 H(39) H(18) 3.475 ? . 2_576 H(40) O(5) 2.693 ? . . H(40) C(18) 3.281 ? . 2_576 H(40) C(19) 3.405 ? . 2_576 H(40) C(39) 3.500 ? . 2_676 H(40) H(18) 3.223 ? . 2_576 H(40) H(19) 3.421 ? . 2_576 H(40) H(37) 3.468 ? . 2_676 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================