################################################################### # # CIF created for deposition with Cambridge Crystallographic Data Centre # ################################################################### data_MDA014 _audit_creation_method cif4csd _audit_creation_date 2006-05-01 _journal_coden_Cambridge 1078 _journal_year 2006 _journal_name_full 'Private Communication' _chemical_name_common kuds0105a _chemical_name_systematic Not_named _chemical_formula_weight 247.29 _chemical_compound_source ? _chemical_formula_sum 'C8 H16 F3 N O2 S' _chemical_formula_moiety 'C8 H16 F3 N O2 S' _chemical_absolute_configuration ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.335 _exptl_absorpt_coefficient_mu 0.284 _exptl_absorpt_correction_T_max 0.989 _exptl_absorpt_correction_T_min 0.895 _exptl_absorpt_correction_type multi-scan _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.040 _cell_length_a 12.131(3) _cell_length_b 14.025(3) _cell_length_c 14.464(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2460.9(10) _cell_formula_units_Z 8 _symmetry_Int_Tables_number 19 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _diffrn_ambient_temperature 100 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_radiation_type 'Mo K\a' _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_sigmaI/netI 0.0487 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_theta_full 28.34 _diffrn_reflns_theta_max 28.34 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_number 29776 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1543 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_number_parameters 263 _refine_ls_number_reflns 6004 _refine_ls_abs_structure_Flack 0.04(10) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _reflns_number_gt 4855 _reflns_number_total 6004 _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. REMARKS: the S-O bond is a dative one not double and the S is prochiral (S).The config at the chiral C is S. ; loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_chemical_conn_number _atom_site_type_symbol _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_attached_hydrogens _atom_site_calc_attached_atom _atom_site_calc_flag _atom_site_constraints _atom_site_description _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags _atom_site_restraints _atom_site_symmetry_multiplicity S1 1 S 1 0.83010(6) 0.64526(5) 0.84930(5) 0.02194(17) Uani ? ? d ? ? . . . ? 1 O2 2 O 1 0.8839(2) 0.65369(17) 0.75690(15) 0.0284(5) Uani ? ? d ? ? . . . ? 1 C3 3 C 1 0.7163(3) 0.5603(2) 0.8326(2) 0.0272(7) Uani ? ? d ? ? . . . ? 1 C4 4 C 1 0.7582(3) 0.4652(2) 0.7984(3) 0.0365(9) Uani ? ? d ? ? . . . ? 1 H4A 5 H 1 0.7958 0.4739 0.7390 0.055 Uiso ? ? calc ? ? . . R ? 1 H4B 6 H 1 0.6959 0.4214 0.7903 0.055 Uiso ? ? calc ? ? . . R ? 1 H4C 7 H 1 0.8099 0.4385 0.8436 0.055 Uiso ? ? calc ? ? . . R ? 1 C5 8 C 1 0.6436(3) 0.6074(3) 0.7598(3) 0.0362(8) Uani ? ? d ? ? . . . ? 1 H5A 9 H 1 0.6838 0.6111 0.7011 0.054 Uiso ? ? calc ? ? . . R ? 1 H5B 10 H 1 0.6238 0.6718 0.7801 0.054 Uiso ? ? calc ? ? . . R ? 1 H5C 11 H 1 0.5764 0.5696 0.7513 0.054 Uiso ? ? calc ? ? . . R ? 1 C6 12 C 1 0.6559(3) 0.5532(3) 0.9245(3) 0.0388(9) Uani ? ? d ? ? . . . ? 1 H6A 13 H 1 0.6301 0.6166 0.9430 0.058 Uiso ? ? calc ? ? . . R ? 1 H6B 14 H 1 0.7061 0.5282 0.9717 0.058 Uiso ? ? calc ? ? . . R ? 1 H6C 15 H 1 0.5926 0.5103 0.9180 0.058 Uiso ? ? calc ? ? . . R ? 1 N7 16 N 1 0.9061(2) 0.57954(18) 0.92066(19) 0.0234(5) Uani ? ? d ? ? . . . ? 1 H7 17 H 1 0.8957 0.5176 0.9257 0.028 Uiso ? ? calc ? ? . . R ? 1 C8 18 C 1 0.9896(3) 0.6279(2) 0.9742(2) 0.0296(8) Uani ? ? d ? ? . . . ? 1 H8 19 H 1 1.0455 0.5796 0.9939 0.035 Uiso ? ? calc ? ? . . R ? 1 O9 20 O 1 1.0449(2) 0.70116(16) 0.92667(18) 0.0301(5) Uani ? ? d ? ? . . . ? 1 C10 21 C 1 1.1270(3) 0.6648(3) 0.8629(3) 0.0399(9) Uani ? ? d ? ? . . . ? 1 H10A 22 H 1 1.0958 0.6113 0.8267 0.048 Uiso ? ? calc ? ? . . R ? 1 H10B 23 H 1 1.1917 0.6409 0.8976 0.048 Uiso ? ? calc ? ? . . R ? 1 C11 24 C 1 1.1610(4) 0.7436(3) 0.7997(4) 0.0497(11) Uani ? ? d ? ? . . . ? 1 H11A 25 H 1 1.2163 0.7198 0.7559 0.074 Uiso ? ? calc ? ? . . R ? 1 H11B 26 H 1 1.1926 0.7959 0.8360 0.074 Uiso ? ? calc ? ? . . R ? 1 H11C 27 H 1 1.0966 0.7668 0.7656 0.074 Uiso ? ? calc ? ? . . R ? 1 C12 28 C 1 0.9414(4) 0.6732(3) 1.0601(3) 0.0418(10) Uani ? ? d ? ? . . . ? 1 F13 29 F 1 1.0214(3) 0.7104(2) 1.11330(18) 0.0620(8) Uani ? ? d ? ? . . . ? 1 F14 30 F 1 0.8700(3) 0.74417(19) 1.04136(17) 0.0576(7) Uani ? ? d ? ? . . . ? 1 F15 31 F 1 0.8879(2) 0.6095(2) 1.11052(16) 0.0563(7) Uani ? ? d ? ? . . . ? 1 S1_1 32 S 1 0.12643(7) 0.38567(5) 0.91632(6) 0.02463(18) Uani ? ? d ? ? . . . ? 1 O2_1 33 O 1 0.0077(2) 0.39796(18) 0.8929(2) 0.0378(6) Uani ? ? d ? ? . . . ? 1 C3_1 34 C 1 0.1299(3) 0.2907(2) 1.0044(2) 0.0273(7) Uani ? ? d ? ? . . . ? 1 C4_1 35 C 1 0.0695(3) 0.2029(2) 0.9692(3) 0.0325(8) Uani ? ? d ? ? . . . ? 1 H4A_1 36 H 1 0.1085 0.1770 0.9155 0.049 Uiso ? ? calc ? ? . . R ? 1 H4B_1 37 H 1 -0.0057 0.2206 0.9512 0.049 Uiso ? ? calc ? ? . . R ? 1 H4C_1 38 H 1 0.0666 0.1547 1.0182 0.049 Uiso ? ? calc ? ? . . R ? 1 C5_1 39 C 1 0.0708(4) 0.3341(3) 1.0875(3) 0.0456(10) Uani ? ? d ? ? . . . ? 1 H5A_1 40 H 1 0.1109 0.3909 1.1083 0.068 Uiso ? ? calc ? ? . . R ? 1 H5B_1 41 H 1 0.0680 0.2874 1.1378 0.068 Uiso ? ? calc ? ? . . R ? 1 H5C_1 42 H 1 -0.0043 0.3520 1.0698 0.068 Uiso ? ? calc ? ? . . R ? 1 C6_1 43 C 1 0.2509(3) 0.2705(3) 1.0266(3) 0.0429(10) Uani ? ? d ? ? . . . ? 1 H6A_1 44 H 1 0.2864 0.3291 1.0484 0.064 Uiso ? ? calc ? ? . . R ? 1 H6B_1 45 H 1 0.2885 0.2478 0.9708 0.064 Uiso ? ? calc ? ? . . R ? 1 H6C_1 46 H 1 0.2555 0.2216 1.0749 0.064 Uiso ? ? calc ? ? . . R ? 1 N7_1 47 N 1 0.1906(2) 0.32721(19) 0.83203(19) 0.0248(6) Uani ? ? d ? ? . . . ? 1 H7_1 48 H 1 0.1924 0.2645 0.8315 0.030 Uiso ? ? calc ? ? . . R ? 1 C8_1 49 C 1 0.2434(3) 0.3814(2) 0.7597(2) 0.0287(7) Uani ? ? d ? ? . . . ? 1 H8_1 50 H 1 0.2580 0.3371 0.7069 0.034 Uiso ? ? calc ? ? . . R ? 1 O9_1 51 O 1 0.1834(2) 0.4584(2) 0.7257(2) 0.0427(7) Uani ? ? d ? ? . . . ? 1 C10_1 52 C 1 0.0922(4) 0.4208(4) 0.6662(3) 0.0744(18) Uani ? ? d ? ? . . . ? 1 H10A_1 53 H 1 0.1214 0.3751 0.6201 0.089 Uiso ? ? calc ? ? . . R ? 1 H10B_1 54 H 1 0.0360 0.3881 0.7044 0.089 Uiso ? ? calc ? ? . . R ? 1 C11_1 55 C 1 0.0439(4) 0.5049(4) 0.6195(3) 0.095(2) Uiso ? ? d ? ? . . R ? 1 H11A_1 56 H 1 -0.0178 0.4846 0.5805 0.142 Uiso ? ? calc ? ? . . R ? 1 H11B_1 57 H 1 0.1002 0.5357 0.5812 0.142 Uiso ? ? calc ? ? . . R ? 1 H11C_1 58 H 1 0.0173 0.5502 0.6661 0.142 Uiso ? ? calc ? ? . . R ? 1 C12_1 59 C 1 0.3531(3) 0.4221(3) 0.7909(3) 0.0312(8) Uani ? ? d ? ? . . . ? 1 F13_1 60 F 1 0.41917(18) 0.35420(18) 0.82209(17) 0.0449(6) Uani ? ? d ? ? . . . ? 1 F14_1 61 F 1 0.40497(19) 0.46380(17) 0.71979(17) 0.0445(6) Uani ? ? d ? ? . . . ? 1 F15_1 62 F 1 0.34413(19) 0.48708(17) 0.85758(18) 0.0464(6) Uani ? ? d ? ? . . . ? 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0235(4) 0.0187(3) 0.0237(4) 0.0034(3) -0.0005(3) 0.0008(3) O2 0.0289(12) 0.0314(12) 0.0248(11) 0.0075(10) 0.0006(10) 0.0009(10) C3 0.0239(15) 0.0228(15) 0.0351(19) 0.0017(13) -0.0020(14) -0.0025(13) C4 0.040(2) 0.0223(16) 0.047(2) -0.0029(16) -0.0106(18) -0.0035(15) C5 0.0300(19) 0.0313(18) 0.047(2) 0.0047(16) -0.0101(16) -0.0033(15) C6 0.0343(19) 0.040(2) 0.042(2) 0.0080(17) 0.0072(17) -0.0055(16) N7 0.0263(13) 0.0170(11) 0.0270(13) 0.0042(11) -0.0007(12) -0.0012(10) C8 0.0345(19) 0.0271(17) 0.0270(17) 0.0053(14) -0.0097(14) -0.0047(14) O9 0.0331(13) 0.0216(11) 0.0357(13) 0.0003(10) -0.0034(11) -0.0045(9) C10 0.0278(17) 0.0346(19) 0.057(2) 0.0053(17) -0.0005(19) 0.0009(15) C11 0.038(2) 0.053(2) 0.058(3) 0.015(2) 0.005(2) -0.005(2) C12 0.057(3) 0.040(2) 0.0289(19) -0.0006(16) -0.0063(18) -0.0023(19) F13 0.089(2) 0.0609(17) 0.0358(13) -0.0077(13) -0.0202(14) -0.0165(16) F14 0.081(2) 0.0519(14) 0.0402(13) -0.0120(11) 0.0043(14) 0.0216(15) F15 0.0730(18) 0.0683(17) 0.0275(11) 0.0092(12) 0.0053(12) -0.0135(15) S1_1 0.0275(4) 0.0178(3) 0.0286(4) -0.0007(3) 0.0001(3) 0.0022(3) O2_1 0.0290(13) 0.0291(13) 0.0552(17) 0.0032(12) -0.0042(12) 0.0091(10) C3_1 0.0323(17) 0.0251(15) 0.0245(16) -0.0001(13) 0.0044(15) -0.0010(14) C4_1 0.041(2) 0.0244(16) 0.0317(18) 0.0023(14) 0.0090(16) -0.0065(15) C5_1 0.063(3) 0.043(2) 0.0312(19) -0.0075(17) 0.017(2) -0.003(2) C6_1 0.041(2) 0.048(2) 0.039(2) 0.0161(19) -0.0123(18) 0.0029(19) N7_1 0.0314(15) 0.0195(12) 0.0235(14) -0.0010(10) 0.0022(11) -0.0017(10) C8_1 0.0339(18) 0.0279(16) 0.0242(16) 0.0041(14) -0.0022(14) -0.0053(14) O9_1 0.0372(16) 0.0423(15) 0.0487(16) 0.0241(13) -0.0131(13) -0.0083(12) C10_1 0.054(3) 0.110(5) 0.059(3) 0.033(3) -0.032(3) -0.017(3) C12_1 0.0304(19) 0.0317(16) 0.0313(18) 0.0051(14) -0.0003(15) -0.0028(14) F13_1 0.0295(11) 0.0481(13) 0.0571(15) 0.0170(12) -0.0028(10) 0.0065(10) F14_1 0.0365(12) 0.0451(13) 0.0519(14) 0.0173(11) 0.0042(11) -0.0126(10) F15_1 0.0368(12) 0.0482(13) 0.0542(14) -0.0175(11) -0.0031(11) -0.0102(10) 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 S1 O2 1.492(2) . . yes S1 N7 1.663(3) . . yes S1 C3 1.840(3) . . yes S1_1 C3_1 1.844(3) . . yes S1_1 O2_1 1.490(3) . . yes S1_1 N7_1 1.663(3) . . yes F13 C12 1.344(6) . . yes F14 C12 1.347(5) . . yes F15 C12 1.323(5) . . yes F13_1 C12_1 1.324(5) . . yes F14_1 C12_1 1.340(5) . . yes F15_1 C12_1 1.331(5) . . yes O9 C10 1.450(5) . . yes O9 C8 1.407(4) . . yes O9_1 C8_1 1.392(4) . . yes O9_1 C10_1 1.498(5) . . yes N7 C8 1.444(4) . . yes N7 H7 0.8800 . . no N7_1 C8_1 1.443(4) . . yes N7_1 H7_1 0.8800 . . no C3 C5 1.524(5) . . no C3 C6 1.521(5) . . no C3 C4 1.511(4) . . no C8 C12 1.513(5) . . no C10 C11 1.492(6) . . no C4 H4B 0.9800 . . no C4 H4C 0.9800 . . no C4 H4A 0.9800 . . no C5 H5C 0.9800 . . no C5 H5A 0.9800 . . no C5 H5B 0.9800 . . no C6 H6C 0.9800 . . no C6 H6A 0.9800 . . no C6 H6B 0.9800 . . no C8 H8 1.0000 . . no C10 H10A 0.9900 . . no C10 H10B 0.9900 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C3_1 C4_1 1.521(4) . . no C3_1 C5_1 1.526(5) . . no C3_1 C6_1 1.529(5) . . no C8_1 C12_1 1.517(5) . . no C10_1 C11_1 1.4801 . . no C4_1 H4A_1 0.9800 . . no C4_1 H4B_1 0.9800 . . no C4_1 H4C_1 0.9800 . . no C5_1 H5A_1 0.9800 . . no C5_1 H5B_1 0.9800 . . no C5_1 H5C_1 0.9800 . . no C6_1 H6A_1 0.9800 . . no C6_1 H6B_1 0.9800 . . no C6_1 H6C_1 0.9800 . . no C8_1 H8_1 1.0000 . . no C10_1 H10A_1 0.9900 . . no C10_1 H10B_1 0.9900 . . no C11_1 H11A_1 0.9800 . . no C11_1 H11B_1 0.9800 . . no C11_1 H11C_1 0.9800 . . 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 O2 S1 N7 110.94(14) . . . yes O2 S1 C3 105.19(14) . . . yes N7 S1 C3 97.96(13) . . . yes O2_1 S1_1 C3_1 105.24(16) . . . yes N7_1 S1_1 C3_1 98.03(14) . . . yes O2_1 S1_1 N7_1 110.06(15) . . . yes C8 O9 C10 112.4(3) . . . yes C8_1 O9_1 C10_1 108.4(3) . . . yes S1 N7 C8 117.5(2) . . . yes S1 N7 H7 121.00 . . . no C8 N7 H7 121.00 . . . no S1_1 N7_1 C8_1 118.7(2) . . . yes C8_1 N7_1 H7_1 121.00 . . . no S1_1 N7_1 H7_1 121.00 . . . no C4 C3 C5 110.6(3) . . . no S1 C3 C4 111.3(2) . . . yes S1 C3 C5 104.1(2) . . . yes C4 C3 C6 113.0(3) . . . no S1 C3 C6 106.8(2) . . . yes C5 C3 C6 110.7(3) . . . no O9 C8 N7 114.6(2) . . . yes O9 C8 C12 106.2(3) . . . yes N7 C8 C12 111.5(3) . . . yes O9 C10 C11 108.6(3) . . . yes F13 C12 F15 107.5(3) . . . yes F13 C12 C8 110.7(4) . . . yes F14 C12 C8 113.2(3) . . . yes F15 C12 C8 111.0(3) . . . yes F14 C12 F15 107.1(4) . . . yes F13 C12 F14 107.0(3) . . . yes H4B C4 H4C 109.00 . . . no C3 C4 H4A 109.00 . . . no H4A C4 H4B 109.00 . . . no C3 C4 H4B 109.00 . . . no C3 C4 H4C 110.00 . . . no H4A C4 H4C 110.00 . . . no H5A C5 H5B 109.00 . . . no C3 C5 H5A 109.00 . . . no C3 C5 H5B 110.00 . . . no C3 C5 H5C 109.00 . . . no H5A C5 H5C 109.00 . . . no H5B C5 H5C 109.00 . . . no C3 C6 H6A 109.00 . . . no C3 C6 H6B 109.00 . . . no C3 C6 H6C 109.00 . . . no H6A C6 H6B 109.00 . . . no H6A C6 H6C 109.00 . . . no H6B C6 H6C 110.00 . . . no N7 C8 H8 108.00 . . . no O9 C8 H8 108.00 . . . no C12 C8 H8 108.00 . . . no C11 C10 H10B 110.00 . . . no O9 C10 H10A 110.00 . . . no C11 C10 H10A 110.00 . . . no O9 C10 H10B 110.00 . . . no H10A C10 H10B 108.00 . . . no H11A C11 H11C 109.00 . . . no C10 C11 H11B 110.00 . . . no C10 C11 H11C 110.00 . . . no C10 C11 H11A 109.00 . . . no H11B C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no S1_1 C3_1 C4_1 110.0(2) . . . yes C4_1 C3_1 C5_1 111.1(3) . . . no C4_1 C3_1 C6_1 112.5(3) . . . no C5_1 C3_1 C6_1 111.1(3) . . . no S1_1 C3_1 C5_1 104.2(2) . . . yes S1_1 C3_1 C6_1 107.5(2) . . . yes N7_1 C8_1 C12_1 111.8(3) . . . yes O9_1 C8_1 N7_1 115.6(3) . . . yes O9_1 C8_1 C12_1 105.8(3) . . . yes O9_1 C10_1 C11_1 105.91 . . . yes F13_1 C12_1 F15_1 107.2(3) . . . yes F13_1 C12_1 C8_1 111.2(3) . . . yes F14_1 C12_1 C8_1 110.4(3) . . . yes F15_1 C12_1 C8_1 113.7(3) . . . yes F14_1 C12_1 F15_1 107.2(3) . . . yes F13_1 C12_1 F14_1 106.9(3) . . . yes C3_1 C4_1 H4A_1 109.00 . . . no C3_1 C4_1 H4B_1 109.00 . . . no C3_1 C4_1 H4C_1 109.00 . . . no H4A_1 C4_1 H4B_1 109.00 . . . no H4A_1 C4_1 H4C_1 110.00 . . . no H4B_1 C4_1 H4C_1 109.00 . . . no C3_1 C5_1 H5A_1 109.00 . . . no C3_1 C5_1 H5B_1 110.00 . . . no C3_1 C5_1 H5C_1 109.00 . . . no H5A_1 C5_1 H5B_1 109.00 . . . no H5A_1 C5_1 H5C_1 109.00 . . . no H5B_1 C5_1 H5C_1 109.00 . . . no C3_1 C6_1 H6A_1 110.00 . . . no C3_1 C6_1 H6B_1 110.00 . . . no C3_1 C6_1 H6C_1 110.00 . . . no H6A_1 C6_1 H6B_1 109.00 . . . no H6A_1 C6_1 H6C_1 109.00 . . . no H6B_1 C6_1 H6C_1 109.00 . . . no O9_1 C8_1 H8_1 108.00 . . . no N7_1 C8_1 H8_1 108.00 . . . no C12_1 C8_1 H8_1 108.00 . . . no O9_1 C10_1 H10A_1 111.00 . . . no O9_1 C10_1 H10B_1 111.00 . . . no C11_1 C10_1 H10A_1 110.00 . . . no C11_1 C10_1 H10B_1 111.00 . . . no H10A_1 C10_1 H10B_1 109.00 . . . no C10_1 C11_1 H11A_1 109.00 . . . no C10_1 C11_1 H11B_1 109.00 . . . no C10_1 C11_1 H11C_1 109.00 . . . no H11A_1 C11_1 H11B_1 110.00 . . . no H11A_1 C11_1 H11C_1 109.00 . . . no H11B_1 C11_1 H11C_1 109.00 . . . no #END