data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H17 B S2' _chemical_formula_sum 'C19 H17 B S2' _chemical_formula_weight 320.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.47709(9) _cell_length_b 16.63717(15) _cell_length_c 11.91527(12) _cell_angle_alpha 90.00 _cell_angle_beta 102.7901(10) _cell_angle_gamma 90.00 _cell_volume 1638.77(3) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 7412 _cell_measurement_theta_min 3.80 _cell_measurement_theta_max 71.86 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.298 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 672 _exptl_absorpt_coefficient_mu 2.856 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.387 _exptl_absorpt_correction_T_max 0.624 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3875 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9606 _diffrn_reflns_av_R_equivalents 0.0143 _diffrn_reflns_av_sigmaI/netI 0.0124 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.64 _diffrn_reflns_theta_max 71.46 _reflns_number_total 3190 _reflns_number_gt 3073 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.10 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL v6.10 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0404P)^2^+0.8435P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3190 _refine_ls_number_parameters 202 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0795 _refine_ls_wR_factor_gt 0.0791 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 B1 B 0.68994(17) 0.21854(9) 0.28472(12) 0.0165(3) Uani 1 1 d . . . C1 C 0.71005(16) 0.14534(8) 0.36317(11) 0.0173(3) Uani 1 1 d . . . C2 C 0.82435(19) 0.04937(9) 0.52136(13) 0.0258(3) Uani 1 1 d . . . H2 H 0.8855 0.0210 0.5857 0.031 Uiso 1 1 calc R . . C3 C 0.68278(18) 0.02274(8) 0.45537(12) 0.0238(3) Uani 1 1 d . . . H3 H 0.6343 -0.0269 0.4683 0.029 Uiso 1 1 calc R . . C4 C 0.61356(16) 0.07671(8) 0.36426(11) 0.0191(3) Uani 1 1 d . . . C5 C 0.46328(17) 0.05762(8) 0.28555(12) 0.0223(3) Uani 1 1 d . . . H5 H 0.4149 0.0086 0.3012 0.027 Uiso 1 1 calc R . . C6 C 0.37999(17) 0.09833(8) 0.19295(12) 0.0225(3) Uani 1 1 d . . . H6 H 0.2833 0.0727 0.1537 0.027 Uiso 1 1 calc R . . C7 C 0.41300(16) 0.17392(8) 0.14378(11) 0.0193(3) Uani 1 1 d . . . C8 C 0.30731(17) 0.20401(9) 0.04196(12) 0.0243(3) Uani 1 1 d . . . H8 H 0.2127 0.1766 0.0029 0.029 Uiso 1 1 calc R . . C9 C 0.35562(18) 0.27550(10) 0.00672(12) 0.0263(3) Uani 1 1 d . . . H9 H 0.2992 0.3038 -0.0593 0.032 Uiso 1 1 calc R . . C10 C 0.54397(16) 0.22560(8) 0.18465(11) 0.0175(3) Uani 1 1 d . . . C11 C 0.82357(15) 0.28664(8) 0.30231(11) 0.0166(3) Uani 1 1 d . . . C12 C 0.96151(16) 0.27661(8) 0.25602(11) 0.0184(3) Uani 1 1 d . . . C13 C 1.07520(16) 0.33802(9) 0.26535(11) 0.0210(3) Uani 1 1 d . . . H13 H 1.1671 0.3307 0.2330 0.025 Uiso 1 1 calc R . . C14 C 1.05728(17) 0.40982(8) 0.32096(12) 0.0214(3) Uani 1 1 d . . . C15 C 0.92191(17) 0.41899(8) 0.36793(11) 0.0205(3) Uani 1 1 d . . . H15 H 0.9089 0.4674 0.4071 0.025 Uiso 1 1 calc R . . C16 C 0.80478(16) 0.35904(8) 0.35900(11) 0.0180(3) Uani 1 1 d . . . C17 C 0.98492(18) 0.19992(9) 0.19431(13) 0.0247(3) Uani 1 1 d . . . H17A H 0.8947 0.1633 0.1952 0.037 Uiso 0.50 1 calc PR . . H17B H 1.0866 0.1744 0.2331 0.037 Uiso 0.50 1 calc PR . . H17C H 0.9887 0.2122 0.1145 0.037 Uiso 0.50 1 calc PR . . H17D H 1.0853 0.2033 0.1666 0.037 Uiso 0.50 1 calc PR . . H17E H 0.8934 0.1922 0.1288 0.037 Uiso 0.50 1 calc PR . . H17F H 0.9913 0.1544 0.2474 0.037 Uiso 0.50 1 calc PR . . C18 C 1.1830(2) 0.47515(10) 0.33128(15) 0.0334(4) Uani 1 1 d . . . H18A H 1.2854 0.4561 0.3792 0.050 Uiso 1 1 calc R . . H18B H 1.1465 0.5228 0.3668 0.050 Uiso 1 1 calc R . . H18C H 1.1987 0.4890 0.2546 0.050 Uiso 1 1 calc R . . C19 C 0.65823(17) 0.37160(8) 0.40995(13) 0.0229(3) Uani 1 1 d . . . H19A H 0.6617 0.4257 0.4429 0.034 Uiso 1 1 calc R . . H19B H 0.6584 0.3316 0.4704 0.034 Uiso 1 1 calc R . . H19C H 0.5597 0.3656 0.3495 0.034 Uiso 1 1 calc R . . S1 S 0.87952(4) 0.14011(2) 0.47493(3) 0.02156(11) Uani 1 1 d . . . S2 S 0.53048(4) 0.30867(2) 0.09540(3) 0.02207(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.0168(7) 0.0169(7) 0.0170(7) -0.0034(6) 0.0064(5) -0.0001(6) C1 0.0178(6) 0.0178(6) 0.0169(6) -0.0026(5) 0.0052(5) 0.0004(5) C2 0.0315(8) 0.0222(7) 0.0249(7) 0.0063(6) 0.0087(6) 0.0063(6) C3 0.0311(7) 0.0175(6) 0.0260(7) 0.0022(5) 0.0130(6) 0.0011(6) C4 0.0235(7) 0.0167(6) 0.0200(6) -0.0021(5) 0.0109(5) 0.0002(5) C5 0.0257(7) 0.0175(6) 0.0261(7) -0.0042(5) 0.0113(6) -0.0063(5) C6 0.0204(6) 0.0234(7) 0.0244(7) -0.0066(6) 0.0063(5) -0.0074(5) C7 0.0180(6) 0.0229(7) 0.0180(6) -0.0046(5) 0.0063(5) -0.0012(5) C8 0.0190(7) 0.0338(8) 0.0191(7) -0.0055(6) 0.0022(5) -0.0026(6) C9 0.0233(7) 0.0342(8) 0.0193(7) 0.0019(6) 0.0003(5) 0.0017(6) C10 0.0184(6) 0.0179(6) 0.0170(6) -0.0010(5) 0.0059(5) -0.0005(5) C11 0.0171(6) 0.0168(6) 0.0147(6) 0.0022(5) 0.0013(5) -0.0009(5) C12 0.0180(6) 0.0202(6) 0.0160(6) 0.0017(5) 0.0022(5) -0.0008(5) C13 0.0176(6) 0.0264(7) 0.0184(6) 0.0038(5) 0.0028(5) -0.0030(5) C14 0.0211(6) 0.0212(7) 0.0192(6) 0.0052(5) -0.0011(5) -0.0059(5) C15 0.0239(7) 0.0157(6) 0.0197(6) 0.0011(5) -0.0003(5) -0.0008(5) C16 0.0189(6) 0.0174(6) 0.0163(6) 0.0021(5) 0.0008(5) 0.0008(5) C17 0.0234(7) 0.0247(7) 0.0286(7) -0.0038(6) 0.0108(6) -0.0013(6) C18 0.0325(8) 0.0286(8) 0.0384(9) 0.0014(7) 0.0065(7) -0.0141(7) C19 0.0236(7) 0.0206(7) 0.0254(7) -0.0033(5) 0.0071(6) 0.0004(5) S1 0.02071(18) 0.02237(19) 0.02037(19) 0.00306(12) 0.00189(13) 0.00047(12) S2 0.02233(19) 0.02249(19) 0.02007(19) 0.00428(12) 0.00187(13) -0.00151(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C10 1.5210(19) . ? B1 C1 1.5217(19) . ? B1 C11 1.5829(19) . ? C1 C4 1.4063(18) . ? C1 S1 1.7314(14) . ? C2 C3 1.355(2) . ? C2 S1 1.7084(15) . ? C2 H2 0.9500 . ? C3 C4 1.4307(19) . ? C3 H3 0.9500 . ? C4 C5 1.440(2) . ? C5 C6 1.353(2) . ? C5 H5 0.9500 . ? C6 C7 1.441(2) . ? C6 H6 0.9500 . ? C7 C10 1.4035(19) . ? C7 C8 1.430(2) . ? C8 C9 1.355(2) . ? C8 H8 0.9500 . ? C9 S2 1.7102(15) . ? C9 H9 0.9500 . ? C10 S2 1.7322(13) . ? C11 C16 1.4073(18) . ? C11 C12 1.4088(18) . ? C12 C13 1.3920(19) . ? C12 C17 1.5075(19) . ? C13 C14 1.391(2) . ? C13 H13 0.9500 . ? C14 C15 1.392(2) . ? C14 C18 1.5078(19) . ? C15 C16 1.3947(19) . ? C15 H15 0.9500 . ? C16 C19 1.5131(19) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 H17D 0.9800 . ? C17 H17E 0.9800 . ? C17 H17F 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 B1 C1 120.29(12) . . ? C10 B1 C11 118.87(12) . . ? C1 B1 C11 120.79(12) . . ? C4 C1 B1 132.01(12) . . ? C4 C1 S1 109.72(10) . . ? B1 C1 S1 118.27(10) . . ? C3 C2 S1 111.82(11) . . ? C3 C2 H2 124.1 . . ? S1 C2 H2 124.1 . . ? C2 C3 C4 113.38(13) . . ? C2 C3 H3 123.3 . . ? C4 C3 H3 123.3 . . ? C1 C4 C3 112.01(12) . . ? C1 C4 C5 127.26(13) . . ? C3 C4 C5 120.72(12) . . ? C6 C5 C4 130.35(13) . . ? C6 C5 H5 114.8 . . ? C4 C5 H5 114.8 . . ? C5 C6 C7 130.96(13) . . ? C5 C6 H6 114.5 . . ? C7 C6 H6 114.5 . . ? C10 C7 C8 112.27(12) . . ? C10 C7 C6 127.13(13) . . ? C8 C7 C6 120.61(12) . . ? C9 C8 C7 113.26(13) . . ? C9 C8 H8 123.4 . . ? C7 C8 H8 123.4 . . ? C8 C9 S2 111.84(11) . . ? C8 C9 H9 124.1 . . ? S2 C9 H9 124.1 . . ? C7 C10 B1 131.95(12) . . ? C7 C10 S2 109.65(10) . . ? B1 C10 S2 118.33(10) . . ? C16 C11 C12 118.77(12) . . ? C16 C11 B1 121.50(12) . . ? C12 C11 B1 119.67(12) . . ? C13 C12 C11 120.12(12) . . ? C13 C12 C17 119.77(12) . . ? C11 C12 C17 120.10(12) . . ? C14 C13 C12 121.45(13) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C15 118.19(12) . . ? C13 C14 C18 120.55(13) . . ? C15 C14 C18 121.25(14) . . ? C14 C15 C16 121.82(13) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.1 . . ? C15 C16 C11 119.63(12) . . ? C15 C16 C19 120.30(12) . . ? C11 C16 C19 120.07(12) . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C12 C17 H17D 109.5 . . ? H17A C17 H17D 141.1 . . ? H17B C17 H17D 56.3 . . ? H17C C17 H17D 56.3 . . ? C12 C17 H17E 109.5 . . ? H17A C17 H17E 56.3 . . ? H17B C17 H17E 141.1 . . ? H17C C17 H17E 56.3 . . ? H17D C17 H17E 109.5 . . ? C12 C17 H17F 109.5 . . ? H17A C17 H17F 56.3 . . ? H17B C17 H17F 56.3 . . ? H17C C17 H17F 141.1 . . ? H17D C17 H17F 109.5 . . ? H17E C17 H17F 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C2 S1 C1 93.06(7) . . ? C9 S2 C10 92.99(7) . . ? 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 C10 B1 C1 C4 -0.8(2) . . . . ? C11 B1 C1 C4 -178.12(13) . . . . ? C10 B1 C1 S1 179.43(10) . . . . ? C11 B1 C1 S1 2.08(17) . . . . ? S1 C2 C3 C4 -0.49(16) . . . . ? B1 C1 C4 C3 179.66(13) . . . . ? S1 C1 C4 C3 -0.52(14) . . . . ? B1 C1 C4 C5 0.6(2) . . . . ? S1 C1 C4 C5 -179.55(11) . . . . ? C2 C3 C4 C1 0.66(17) . . . . ? C2 C3 C4 C5 179.76(12) . . . . ? C1 C4 C5 C6 1.0(2) . . . . ? C3 C4 C5 C6 -177.99(14) . . . . ? C4 C5 C6 C7 -0.8(3) . . . . ? C5 C6 C7 C10 -1.6(2) . . . . ? C5 C6 C7 C8 178.21(14) . . . . ? C10 C7 C8 C9 0.01(17) . . . . ? C6 C7 C8 C9 -179.79(13) . . . . ? C7 C8 C9 S2 0.06(16) . . . . ? C8 C7 C10 B1 -176.85(13) . . . . ? C6 C7 C10 B1 2.9(2) . . . . ? C8 C7 C10 S2 -0.08(14) . . . . ? C6 C7 C10 S2 179.71(11) . . . . ? C1 B1 C10 C7 -1.4(2) . . . . ? C11 B1 C10 C7 175.97(13) . . . . ? C1 B1 C10 S2 -177.98(9) . . . . ? C11 B1 C10 S2 -0.58(16) . . . . ? C10 B1 C11 C16 82.23(16) . . . . ? C1 B1 C11 C16 -100.38(15) . . . . ? C10 B1 C11 C12 -94.90(15) . . . . ? C1 B1 C11 C12 82.49(16) . . . . ? C16 C11 C12 C13 -0.85(19) . . . . ? B1 C11 C12 C13 176.36(12) . . . . ? C16 C11 C12 C17 -179.73(12) . . . . ? B1 C11 C12 C17 -2.52(18) . . . . ? C11 C12 C13 C14 0.7(2) . . . . ? C17 C12 C13 C14 179.58(13) . . . . ? C12 C13 C14 C15 0.2(2) . . . . ? C12 C13 C14 C18 179.27(13) . . . . ? C13 C14 C15 C16 -0.9(2) . . . . ? C18 C14 C15 C16 -179.99(13) . . . . ? C14 C15 C16 C11 0.8(2) . . . . ? C14 C15 C16 C19 -179.27(12) . . . . ? C12 C11 C16 C15 0.15(19) . . . . ? B1 C11 C16 C15 -177.01(12) . . . . ? C12 C11 C16 C19 -179.83(12) . . . . ? B1 C11 C16 C19 3.01(19) . . . . ? C3 C2 S1 C1 0.15(12) . . . . ? C4 C1 S1 C2 0.22(10) . . . . ? B1 C1 S1 C2 -179.94(11) . . . . ? C8 C9 S2 C10 -0.09(12) . . . . ? C7 C10 S2 C9 0.10(11) . . . . ? B1 C10 S2 C9 177.37(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 71.46 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.318 _refine_diff_density_min -0.227 _refine_diff_density_rms 0.044 _iucr_refine_instructions_details ; TITL xs0002a in P2(1)/c CELL 1.5418 8.47709 16.63717 11.91527 90.000 102.7901 90.000 ZERR 4.00 0.00009 0.00015 0.00012 0.000 0.0010 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B S UNIT 76 68 4 8 TEMP -163 ACTA HTAB BOND BOND $H CONF WPDB L.S. 6 FMAP 2 PLAN 10 OMIT -2 143 WGHT 0.040400 0.843500 EXTI 0.003678 FVAR 9.10217 B1 3 0.689940 0.218541 0.284716 11.00000 0.01683 0.01691 = 0.01698 -0.00342 0.00639 -0.00007 C1 1 0.710048 0.145337 0.363167 11.00000 0.01782 0.01783 = 0.01689 -0.00260 0.00515 0.00042 C2 1 0.824346 0.049370 0.521356 11.00000 0.03146 0.02223 = 0.02490 0.00634 0.00869 0.00627 AFIX 43 H2 2 0.885501 0.021005 0.585651 11.00000 -1.20000 AFIX 0 C3 1 0.682785 0.022744 0.455373 11.00000 0.03110 0.01750 = 0.02598 0.00216 0.01304 0.00110 AFIX 43 H3 2 0.634286 -0.026873 0.468347 11.00000 -1.20000 AFIX 0 C4 1 0.613560 0.076705 0.364258 11.00000 0.02354 0.01665 = 0.02002 -0.00208 0.01094 0.00023 C5 1 0.463279 0.057621 0.285549 11.00000 0.02574 0.01749 = 0.02614 -0.00415 0.01132 -0.00631 AFIX 43 H5 2 0.414888 0.008577 0.301167 11.00000 -1.20000 AFIX 0 C6 1 0.379995 0.098335 0.192955 11.00000 0.02038 0.02342 = 0.02443 -0.00656 0.00635 -0.00745 AFIX 43 H6 2 0.283299 0.072736 0.153672 11.00000 -1.20000 AFIX 0 C7 1 0.412999 0.173916 0.143781 11.00000 0.01798 0.02290 = 0.01796 -0.00462 0.00631 -0.00120 C8 1 0.307311 0.204007 0.041957 11.00000 0.01903 0.03377 = 0.01915 -0.00550 0.00221 -0.00257 AFIX 43 H8 2 0.212682 0.176604 0.002917 11.00000 -1.20000 AFIX 0 C9 1 0.355619 0.275505 0.006722 11.00000 0.02327 0.03421 = 0.01926 0.00186 0.00033 0.00175 AFIX 43 H9 2 0.299178 0.303804 -0.059282 11.00000 -1.20000 AFIX 0 C10 1 0.543968 0.225597 0.184647 11.00000 0.01841 0.01791 = 0.01700 -0.00099 0.00590 -0.00052 C11 1 0.823573 0.286636 0.302310 11.00000 0.01713 0.01678 = 0.01474 0.00216 0.00130 -0.00087 C12 1 0.961506 0.276605 0.256020 11.00000 0.01804 0.02023 = 0.01605 0.00169 0.00215 -0.00080 C13 1 1.075202 0.338016 0.265349 11.00000 0.01757 0.02635 = 0.01844 0.00384 0.00277 -0.00303 AFIX 43 H13 2 1.167066 0.330711 0.233013 11.00000 -1.20000 AFIX 0 C14 1 1.057279 0.409824 0.320959 11.00000 0.02109 0.02122 = 0.01922 0.00518 -0.00106 -0.00591 C15 1 0.921907 0.418992 0.367926 11.00000 0.02387 0.01566 = 0.01968 0.00106 -0.00028 -0.00082 AFIX 43 H15 2 0.908939 0.467426 0.407143 11.00000 -1.20000 AFIX 0 C16 1 0.804780 0.359039 0.359004 11.00000 0.01885 0.01735 = 0.01634 0.00209 0.00077 0.00078 C17 1 0.984924 0.199918 0.194312 11.00000 0.02336 0.02468 = 0.02856 -0.00383 0.01082 -0.00126 AFIX 123 H17A 2 0.894675 0.163294 0.195234 10.50000 -1.50000 H17B 2 1.086645 0.174435 0.233090 10.50000 -1.50000 H17C 2 0.988674 0.212171 0.114497 10.50000 -1.50000 H17D 2 1.085321 0.203306 0.166646 10.50000 -1.50000 H17E 2 0.893351 0.192166 0.128791 10.50000 -1.50000 H17F 2 0.991322 0.154429 0.247384 10.50000 -1.50000 AFIX 0 C18 1 1.182963 0.475146 0.331277 11.00000 0.03246 0.02860 = 0.03840 0.00144 0.00646 -0.01414 AFIX 137 H18A 2 1.285379 0.456099 0.379163 11.00000 -1.50000 H18B 2 1.146516 0.522772 0.366805 11.00000 -1.50000 H18C 2 1.198685 0.489026 0.254569 11.00000 -1.50000 AFIX 0 C19 1 0.658235 0.371598 0.409952 11.00000 0.02361 0.02065 = 0.02535 -0.00335 0.00710 0.00039 AFIX 137 H19A 2 0.661707 0.425699 0.442941 11.00000 -1.50000 H19B 2 0.658419 0.331634 0.470403 11.00000 -1.50000 H19C 2 0.559661 0.365596 0.349513 11.00000 -1.50000 AFIX 0 S1 4 0.879516 0.140112 0.474925 11.00000 0.02071 0.02237 = 0.02037 0.00306 0.00189 0.00047 S2 4 0.530481 0.308674 0.095405 11.00000 0.02233 0.02249 = 0.02007 0.00428 0.00187 -0.00151 HKLF 4 REM xs0002a in P2(1)/c REM R1 = 0.0297 for 3073 Fo > 4sig(Fo) and 0.0305 for all 3190 data REM 202 parameters refined using 0 restraints END WGHT 0.0404 0.8436 REM Highest difference peak 0.318, deepest hole -0.227, 1-sigma level 0.044 Q1 1 0.7603 0.2547 0.2976 11.00000 0.05 0.32 Q2 1 0.7030 0.1819 0.3242 11.00000 0.05 0.29 Q3 1 1.2756 0.4598 0.2978 11.00000 0.05 0.28 Q4 1 0.6119 0.2199 0.2351 11.00000 0.05 0.28 Q5 1 0.6595 0.0423 0.3985 11.00000 0.05 0.26 Q6 1 0.6608 0.1128 0.3585 11.00000 0.05 0.24 Q7 1 0.3515 0.1888 0.1015 11.00000 0.05 0.24 Q8 1 0.8220 0.3179 0.3332 11.00000 0.05 0.23 Q9 1 1.0188 0.3066 0.2647 11.00000 0.05 0.23 Q10 1 0.8656 0.3886 0.3553 11.00000 0.05 0.23 ;