Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dr Julia A. Weinstein' _publ_contact_author_address ; School of Chemistry University of Nottingham Nottingham NG7 2RD UNITED KINGDOM ; _publ_contact_author_email JULIA.WEINSTEIN@SHEFFIELD.AC.UK _publ_section_title ; Pt(II) mono-carbonyl complexes of a cyclometallating 2-(2'-thienyl)-pyridinato-C,3N') ligand: nature and dynamics of the lowest excited state of the chloro- and thiolato- complexes ; loop_ _publ_author_name 'Julia Weinstein' 'A. Blake' 'M. George' 'Yurii A. Kovelenov' 'Pavel Matousek' ; M.Y.Mel'nikov ; 'Anthony Parker' 'Xue-Zhong Sun' 'Michael Towrie' data_PTPYTP _database_code_depnum_ccdc_archive 'CCDC 266311' #3786 for YK/JAW _refine_special_details ; There is complete disorder of thiophene and pyridine rings of the 2-thienylpyridine ligand, with major and minor occupancies refining to 0.59(2) and 0.41(2) - the disorder is probably statistical. Atoms belonging to the second disorder component carry the corresponding labels to the first component with the addition of a prime as suffix. Planarity and similarity restraints were applied to the individual ring geometries and between the disorder components, respectively. All atoms belonging to both disorder components were refined isotropically. The crystal was subject to pseudo-merohedral twinning by 180 degree rotation about(100), with major and minor twin components of 0.843(4) and 0.157(4), respectively. ; _audit_creation_method 'enCIFer editing of SHELXL97 CIF output; updated by AJB 20/3/2005' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H26 N2 O4 Pt2 S4' _chemical_formula_sum 'C34 H26 N2 O4 Pt2 S4' _chemical_formula_weight 1044.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.531(3) _cell_length_b 9.359(4) _cell_length_c 11.903(5) _cell_angle_alpha 90.863(5) _cell_angle_beta 100.588(5) _cell_angle_gamma 99.488(5) _cell_volume 812.5(10) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2217 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 23.8 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 8.899 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.134 _exptl_absorpt_correction_T_max 0.203 _exptl_absorpt_process_details '(SHELXTL version 6.12; Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 7285 _diffrn_reflns_av_R_equivalents 0.079 _diffrn_reflns_av_sigmaI/netI 0.085 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 27.51 _reflns_number_total 3519 _reflns_number_gt 2479 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.624 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36a (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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^)+(0.0926P)^2^] 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 SHELXL _refine_ls_extinction_coef 0.0036(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3519 _refine_ls_number_parameters 191 _refine_ls_number_restraints 59 _refine_ls_R_factor_all 0.0959 _refine_ls_R_factor_gt 0.0617 _refine_ls_wR_factor_ref 0.160 _refine_ls_wR_factor_gt 0.145 _refine_ls_goodness_of_fit_ref 1.03 _refine_ls_restrained_S_all 1.03 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Pt Pt Uani 0.09480(7) 0.17647(5) 0.04539(5) 1.000 0.0393(2) . . S1 S Uiso 0.3679(14) 0.5245(10) 0.3126(8) 0.585(15) 0.074(3) . . S11 S Uani 0.0358(4) -0.0460(3) 0.1290(3) 1.000 0.0332(9) . . O18 O Uani 0.1476(18) -0.0670(17) 0.3981(10) 1.000 0.086(5) . . O19 O Uani -0.0418(19) -0.2518(14) 0.4386(11) 1.000 0.081(5) . . N7 N Uiso 0.149(2) 0.3734(15) -0.0320(14) 0.585(15) 0.056(8) . . C2 C Uiso 0.279(2) 0.418(2) 0.1872(18) 0.585(15) 0.035(5) . . C3 C Uiso 0.208(2) 0.279(2) 0.203(2) 0.585(15) 0.035(6) . . C4 C Uiso 0.227(3) 0.262(2) 0.317(2) 0.585(15) 0.052(8) . . C5 C Uiso 0.310(3) 0.380(3) 0.391(2) 0.585(15) 0.061(8) . . C6 C Uiso 0.253(2) 0.4663(15) 0.0569(14) 0.585(15) 0.052(9) . . C8 C Uiso 0.117(4) 0.411(3) -0.153(3) 0.585(15) 0.059(8) . . C9 C Uiso 0.192(5) 0.553(3) -0.172(3) 0.585(15) 0.065(10) . . C10 C Uiso 0.313(4) 0.637(3) -0.078(2) 0.585(15) 0.050(8) . . C11 C Uiso 0.336(2) 0.6040(15) 0.0342(14) 0.585(15) 0.059(8) . . C12 C Uani -0.1599(14) -0.0431(9) 0.1969(8) 1.000 0.031(3) . . C13 C Uani -0.1649(16) -0.0948(10) 0.3048(10) 1.000 0.042(4) . . C14 C Uani -0.3209(18) -0.0970(12) 0.3515(11) 1.000 0.051(4) . . C15 C Uani -0.4710(19) -0.0481(11) 0.2907(10) 1.000 0.056(5) . . C16 C Uani -0.4664(16) 0.0035(12) 0.1837(11) 1.000 0.048(4) . . C17 C Uani -0.3113(15) 0.0059(10) 0.1364(10) 1.000 0.038(4) . . C18 C Uani -0.002(2) -0.134(2) 0.3817(12) 1.000 0.056(5) . . C20 C Uani 0.110(3) -0.289(2) 0.5180(19) 1.000 0.107(10) . . S1' S Uiso 0.3095(15) 0.6444(11) -0.0315(12) 0.415(15) 0.055(4) . . C3' C Uiso 0.182(4) 0.371(2) -0.003(2) 0.415(15) 0.022(7) . . C4' C Uiso 0.156(2) 0.3976(15) -0.1159(14) 0.415(15) 0.032(8) . . C5' C Uiso 0.242(6) 0.530(3) -0.149(3) 0.415(15) 0.061(13) . . C6' C Uiso 0.281(3) 0.459(2) 0.1421(17) 0.415(15) 0.024(6) . . C8' C Uiso 0.249(8) 0.263(5) 0.286(4) 0.415(15) 0.09(2) . . C9' C Uiso 0.371(7) 0.358(4) 0.368(4) 0.415(15) 0.053(19) . . C10' C Uiso 0.435(3) 0.499(2) 0.3305(18) 0.415(15) 0.052(5) . . C11' C Uiso 0.360(5) 0.559(2) 0.233(2) 0.415(15) 0.071(12) . . C2' C Uiso 0.269(6) 0.496(3) 0.054(2) 0.415(15) 0.065(15) . . N7' N Uiso 0.221(4) 0.317(2) 0.169(2) 0.415(15) 0.041(8) . . H17 H Uiso -0.30890 0.04060 0.06380 1.000 0.0450 calc R H16 H Uiso -0.56790 0.03700 0.14290 1.000 0.0570 calc R H20C H Uiso 0.20490 -0.30540 0.47750 1.000 0.1600 calc R H20A H Uiso 0.07020 -0.37550 0.55510 1.000 0.1600 calc R H20B H Uiso 0.15780 -0.21100 0.57430 1.000 0.1600 calc R H4 H Uiso 0.18610 0.17260 0.34500 0.585(15) 0.0630 calc . H5 H Uiso 0.33010 0.38010 0.47080 0.585(15) 0.0730 calc . H8 H Uiso 0.05280 0.34560 -0.21190 0.585(15) 0.0710 calc . H9 H Uiso 0.16450 0.59200 -0.24310 0.585(15) 0.0780 calc . H10 H Uiso 0.38210 0.72270 -0.09600 0.585(15) 0.0600 calc . H11 H Uiso 0.40280 0.66970 0.09210 0.585(15) 0.0710 calc . H14 H Uiso -0.32410 -0.13170 0.42410 1.000 0.0610 calc R H15 H Uiso -0.57560 -0.05000 0.32210 1.000 0.0670 calc R H4' H Uiso 0.08300 0.32930 -0.16980 0.415(15) 0.0380 calc . H5' H Uiso 0.25960 0.55090 -0.22310 0.415(15) 0.0730 calc . H8' H Uiso 0.19000 0.17370 0.30360 0.415(15) 0.1110 calc . H9' H Uiso 0.40930 0.33030 0.44180 0.415(15) 0.0640 calc . H10' H Uiso 0.53600 0.55410 0.37720 0.415(15) 0.0620 calc . H11' H Uiso 0.36240 0.65830 0.22760 0.415(15) 0.0860 calc . 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 Pt 0.0306(3) 0.0326(3) 0.0531(4) -0.0151(2) 0.0103(2) -0.0004(2) S11 0.0296(16) 0.0364(16) 0.0321(17) -0.0027(13) 0.0055(12) 0.0024(12) O18 0.054(6) 0.154(12) 0.046(7) 0.010(7) 0.007(6) 0.006(7) O19 0.094(9) 0.074(8) 0.073(8) 0.021(6) -0.004(7) 0.028(6) C12 0.034(5) 0.022(5) 0.034(6) -0.012(4) 0.006(4) -0.003(4) C13 0.040(6) 0.045(7) 0.039(6) -0.002(5) 0.007(5) 0.003(6) C14 0.056(7) 0.059(9) 0.038(7) -0.005(6) 0.015(6) 0.001(7) C15 0.046(7) 0.064(9) 0.065(9) -0.004(7) 0.028(7) 0.014(7) C16 0.040(7) 0.055(8) 0.051(7) -0.007(6) 0.011(6) 0.014(6) C17 0.033(6) 0.034(6) 0.044(7) -0.004(5) 0.006(5) -0.001(5) C18 0.053(7) 0.091(11) 0.025(7) 0.005(6) 0.010(6) 0.014(7) C20 0.13(2) 0.089(15) 0.096(16) 0.004(11) -0.029(14) 0.061(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt S11 2.332(3) . . yes Pt S11 2.354(4) . 2_555 yes Pt N7 2.087(14) . . yes Pt C3 2.06(2) . . yes Pt N7' 1.95(2) . . yes Pt C3' 1.96(2) . . yes S1 C2 1.74(2) . . yes S1 C5 1.70(3) . . yes S1' C5' 1.70(4) . . yes S1' C2' 1.75(3) . . yes S11 C12 1.810(11) . . yes O18 C18 1.18(2) . . yes O19 C18 1.32(2) . . yes O19 C20 1.44(3) . . yes N7 C8 1.47(4) . . yes N7 C6 1.39(2) . . yes N7' C6' 1.39(3) . . yes N7' C8' 1.48(5) . . yes C3 C2 1.35(3) . . no C3 C4 1.35(3) . . no C2 C6 1.61(3) . . no C2' C3' 1.35(4) . . no C2' C6' 1.10(3) . . no C3' C4' 1.36(3) . . no C4 C5 1.39(3) . . no C4' C5' 1.40(3) . . no C6 C11 1.39(2) . . no C6' C11' 1.40(3) . . no C8 C9 1.40(4) . . no C8' C9' 1.40(7) . . no C9 C10 1.44(4) . . no C9' C10' 1.44(4) . . no C10 C11 1.36(3) . . no C10' C11' 1.37(3) . . no C12 C13 1.384(15) . . no C12 C17 1.382(15) . . no C13 C18 1.491(19) . . no C13 C14 1.386(18) . . no C14 C15 1.375(19) . . no C15 C16 1.373(17) . . no C16 C17 1.384(17) . . no C4 H4 0.9300 . . no C4' H4' 0.9300 . . no C5 H5 0.9300 . . no C5' H5' 0.9300 . . no C8 H8 0.9300 . . no C8' H8' 0.9300 . . no C9 H9 0.9300 . . no C9' H9' 0.9300 . . no C10 H10 0.9300 . . no C10' H10' 0.9300 . . no C11 H11 0.9300 . . no C11' H11' 0.9300 . . no C14 H14 0.9300 . . no C15 H15 0.9300 . . no C16 H16 0.9300 . . no C17 H17 0.9300 . . no C20 H20C 0.9600 . . no C20 H20A 0.9600 . . no C20 H20B 0.9600 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S11 Pt N7 178.9(4) . . . yes S11 Pt C3 91.3(5) . . . yes S11 Pt N7' 106.6(6) . . . yes S11 Pt C3' 169.9(8) . . . yes S11 Pt S11 85.28(12) . . 2_555 yes N7 Pt C3 89.6(7) . . . yes S11 Pt N7 93.8(4) 2_555 . . yes S11 Pt C3 176.5(5) 2_555 . . yes N7' Pt C3' 64.7(9) . . . yes S11 Pt N7' 167.8(7) 2_555 . . yes S11 Pt C3' 103.2(7) 2_555 . . yes C2 S1 C5 89.9(11) . . . yes C2' S1' C5' 89.0(14) . . . yes Pt S11 C12 107.4(3) . . . yes Pt S11 C12 102.9(3) 2_555 . . yes Pt S11 Pt 94.72(12) . . 2_555 yes C18 O19 C20 114.9(14) . . . yes Pt N7 C8 131.5(14) . . . yes C6 N7 C8 124.2(16) . . . yes Pt N7 C6 103.7(11) . . . yes Pt N7' C8' 117(2) . . . yes C6' N7' C8' 124(3) . . . yes Pt N7' C6' 118.8(16) . . . yes C2 C3 C4 107.8(19) . . . no Pt C3 C4 143.3(15) . . . yes Pt C3 C2 108.7(16) . . . yes S1 C2 C6 128.8(13) . . . yes C3 C2 C6 116.0(17) . . . no S1 C2 C3 114.9(17) . . . yes S1' C2' C3' 115.4(18) . . . yes S1' C2' C6' 146(2) . . . yes C3' C2' C6' 99(2) . . . no C2' C3' C4' 106.9(18) . . . no Pt C3' C4' 119.5(15) . . . yes Pt C3' C2' 133.6(19) . . . yes C3 C4 C5 118.6(19) . . . no C3' C4' C5' 118(2) . . . no S1 C5 C4 108.8(17) . . . yes S1' C5' C4' 108(2) . . . yes C2 C6 C11 118.7(14) . . . no N7 C6 C2 121.2(13) . . . yes N7 C6 C11 120.1(15) . . . yes N7' C6' C11' 117.4(19) . . . yes C2' C6' C11' 119(2) . . . no N7' C6' C2' 124(2) . . . yes N7 C8 C9 114(3) . . . yes N7' C8' C9' 115(4) . . . yes C8 C9 C10 118(3) . . . no C8' C9' C10' 116(4) . . . no C9 C10 C11 127(3) . . . no C9' C10' C11' 126(3) . . . no C6 C11 C10 115.9(17) . . . no C6' C11' C10' 114.4(17) . . . no C13 C12 C17 119.5(10) . . . no S11 C12 C17 118.6(8) . . . yes S11 C12 C13 121.8(8) . . . yes C12 C13 C18 123.3(11) . . . no C14 C13 C18 116.3(11) . . . no C12 C13 C14 120.0(11) . . . no C13 C14 C15 120.1(12) . . . no C14 C15 C16 120.0(13) . . . no C15 C16 C17 120.2(12) . . . no C12 C17 C16 120.1(10) . . . no O18 C18 C13 126.0(16) . . . yes O19 C18 C13 113.2(13) . . . yes O18 C18 O19 120.7(15) . . . yes C3 C4 H4 120.00 . . . no C5 C4 H4 121.00 . . . no C5' C4' H4' 121.00 . . . no C3' C4' H4' 121.00 . . . no C4 C5 H5 126.00 . . . no S1 C5 H5 126.00 . . . no S1' C5' H5' 126.00 . . . no C4' C5' H5' 126.00 . . . no N7 C8 H8 123.00 . . . no C9 C8 H8 123.00 . . . no N7' C8' H8' 123.00 . . . no C9' C8' H8' 123.00 . . . no C8 C9 H9 121.00 . . . no C10 C9 H9 121.00 . . . no C8' C9' H9' 122.00 . . . no C10' C9' H9' 122.00 . . . no C11 C10 H10 117.00 . . . no C9 C10 H10 116.00 . . . no C11' C10' H10' 117.00 . . . no C9' C10' H10' 117.00 . . . no C6 C11 H11 122.00 . . . no C10 C11 H11 122.00 . . . no C6' C11' H11' 123.00 . . . no C10' C11' H11' 123.00 . . . no C13 C14 H14 120.00 . . . no C15 C14 H14 120.00 . . . no C16 C15 H15 120.00 . . . no C14 C15 H15 120.00 . . . no C15 C16 H16 120.00 . . . no C17 C16 H16 120.00 . . . no C12 C17 H17 120.00 . . . no C16 C17 H17 120.00 . . . no H20B C20 H20C 109.00 . . . no H20A C20 H20B 110.00 . . . no H20A C20 H20C 109.00 . . . no O19 C20 H20A 110.00 . . . no O19 C20 H20B 110.00 . . . no O19 C20 H20C 109.00 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Pt S11 C12 75.2(6) . . . . no C3 Pt S11 Pt -179.6(5) . . . 2_555 no S11 Pt S11 C12 -105.1(4) 2_555 . . . no S11 Pt S11 Pt 0.02(16) 2_555 . . 2_555 no C3 Pt N7 C6 7.7(11) . . . . no C3 Pt N7 C8 179(2) . . . . no S11 Pt N7 C6 -171.9(10) 2_555 . . . no S11 Pt N7 C8 -1(2) 2_555 . . . no S11 Pt C3 C2 174.0(11) . . . . no S11 Pt C3 C4 -13(2) . . . . no N7 Pt C3 C2 -5.3(12) . . . . no N7 Pt C3 C4 168(2) . . . . no S11 Pt S11 Pt 0.02(12) . . 2_555 2_555 no S11 Pt S11 C12 -109.0(3) . . 2_555 2_555 no N7 Pt S11 Pt 179.3(4) . . 2_555 2_555 no N7 Pt S11 C12 70.3(5) . . 2_555 2_555 no C5 S1 C2 C6 173.7(16) . . . . no C2 S1 C5 C4 -0.3(18) . . . . no C5 S1 C2 C3 0.1(16) . . . . no Pt S11 C12 C17 46.4(8) . . . . no Pt S11 C12 C13 124.1(7) 2_555 . . . no Pt S11 C12 C13 -136.7(7) . . . . no Pt S11 C12 C17 -52.8(8) 2_555 . . . no C20 O19 C18 C13 -177.0(14) . . . . no C20 O19 C18 O18 -1(2) . . . . no C8 N7 C6 C11 -1(3) . . . . no Pt N7 C6 C11 171.3(12) . . . . no Pt N7 C6 C2 -9.0(17) . . . . no Pt N7 C8 C9 -173(2) . . . . no C8 N7 C6 C2 179.1(19) . . . . no C6 N7 C8 C9 -3(4) . . . . no Pt C3 C4 C5 -174.0(17) . . . . no Pt C3 C2 C6 1.7(17) . . . . no C2 C3 C4 C5 0(3) . . . . no C4 C3 C2 C6 -174.3(15) . . . . no Pt C3 C2 S1 176.1(9) . . . . no C4 C3 C2 S1 0(2) . . . . no S1 C2 C6 C11 12(2) . . . . no S1 C2 C6 N7 -167.9(13) . . . . no C3 C2 C6 C11 -174.7(15) . . . . no C3 C2 C6 N7 6(2) . . . . no C3 C4 C5 S1 1(3) . . . . no N7 C6 C11 C10 -2(3) . . . . no C2 C6 C11 C10 178.3(18) . . . . no N7 C8 C9 C10 10(4) . . . . no C8 C9 C10 C11 -14(5) . . . . no C9 C10 C11 C6 10(4) . . . . no C13 C12 C17 C16 0.2(14) . . . . no C17 C12 C13 C14 -0.1(14) . . . . no S11 C12 C13 C18 10.4(15) . . . . no S11 C12 C13 C14 -176.9(8) . . . . no S11 C12 C17 C16 177.1(8) . . . . no C17 C12 C13 C18 -172.8(11) . . . . no C12 C13 C14 C15 0.1(16) . . . . no C12 C13 C18 O19 -140.7(12) . . . . no C12 C13 C18 O18 43(2) . . . . no C14 C13 C18 O19 46.3(17) . . . . no C18 C13 C14 C15 173.3(12) . . . . no C14 C13 C18 O18 -129.8(16) . . . . no C13 C14 C15 C16 -0.2(17) . . . . no C14 C15 C16 C17 0.3(17) . . . . no C15 C16 C17 C12 -0.3(16) . . . . no _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 2.24 _refine_diff_density_min -3.03 _refine_diff_density_rms 0.27 #===END of CIF