# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 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_130607a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H8 F N O2 S' _chemical_formula_moiety 'C10 H8 F N O2 S' _chemical_formula_weight 225.24 _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 7.2567(7) _cell_length_b 8.4582(7) _cell_length_c 8.5905(9) _cell_angle_alpha 73.313(9) _cell_angle_beta 82.586(11) _cell_angle_gamma 73.399(10) _cell_volume 483.38(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1881 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.340 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.230 _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 232.00 _exptl_absorpt_coefficient_mu 0.326 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_T_max 0.928 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_reflns_number 15230 _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _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 2181 _reflns_number_gt 2051 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0835 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2181 _refine_ls_number_parameters 136 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.2357P] 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 0.000 _refine_diff_density_max 0.400 _refine_diff_density_min -0.310 _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) ; F F 0.0171 0.0103 ; 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 0.23206(4) 0.23762(4) 0.27527(4) 0.01495(11) Uani 1.0 2 d . . . F1 F 0.68173(12) 0.00143(11) 0.03712(11) 0.0264(2) Uani 1.0 2 d . . . O1 O 0.27920(15) 0.10751(12) 0.42499(12) 0.0216(3) Uani 1.0 2 d . . . O2 O 0.08084(14) 0.23822(13) 0.18215(12) 0.0217(3) Uani 1.0 2 d . . . N1 N 0.40183(18) 0.40770(17) -0.14524(15) 0.0255(3) Uani 1.0 2 d . . . C1 C 0.58941(19) 0.03994(17) 0.17519(17) 0.0193(3) Uani 1.0 2 d . . . C2 C 0.64066(19) 0.17151(18) 0.22853(17) 0.0195(3) Uani 1.0 2 d . . . C3 C 0.44845(18) 0.21710(16) 0.14892(15) 0.0149(3) Uani 1.0 2 d . . . C4 C 0.42546(18) 0.32363(17) -0.01539(16) 0.0171(3) Uani 1.0 2 d . . . C5 C 0.19245(18) 0.44018(16) 0.30876(15) 0.0145(3) Uani 1.0 2 d . . . C6 C 0.25764(19) 0.45284(18) 0.44890(16) 0.0178(3) Uani 1.0 2 d . . . C7 C 0.2290(2) 0.61334(19) 0.47261(18) 0.0222(3) Uani 1.0 2 d . . . C8 C 0.1388(2) 0.75840(19) 0.35692(19) 0.0231(3) Uani 1.0 2 d . . . C9 C 0.0751(2) 0.74374(18) 0.21721(18) 0.0219(3) Uani 1.0 2 d . . . C10 C 0.09967(19) 0.58413(18) 0.19217(16) 0.0181(3) Uani 1.0 2 d . . . H1 H 0.5526 -0.0551 0.2619 0.0232 Uiso 1.0 2 calc R . . H2 H 0.7440 0.2211 0.1647 0.0234 Uiso 1.0 2 calc R . . H3 H 0.6366 0.1590 0.3470 0.0234 Uiso 1.0 2 calc R . . H4 H 0.3206 0.3532 0.5269 0.0214 Uiso 1.0 2 calc R . . H5 H 0.2711 0.6244 0.5683 0.0266 Uiso 1.0 2 calc R . . H6 H 0.1206 0.8683 0.3734 0.0277 Uiso 1.0 2 calc R . . H7 H 0.0144 0.8437 0.1384 0.0262 Uiso 1.0 2 calc R . . H8 H 0.0544 0.5730 0.0979 0.0217 Uiso 1.0 2 calc 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 S1 0.01538(18) 0.01447(18) 0.01512(18) -0.00514(12) 0.00028(12) -0.00329(12) F1 0.0225(5) 0.0268(5) 0.0302(5) -0.0017(4) 0.0007(4) -0.0136(4) O1 0.0271(6) 0.0164(5) 0.0178(5) -0.0063(4) 0.0017(4) 0.0004(4) O2 0.0182(5) 0.0260(6) 0.0252(6) -0.0093(4) -0.0007(4) -0.0103(5) N1 0.0234(7) 0.0280(7) 0.0204(6) -0.0052(5) -0.0000(5) -0.0012(5) C1 0.0176(7) 0.0167(7) 0.0210(7) 0.0001(5) -0.0025(5) -0.0049(5) C2 0.0161(7) 0.0214(7) 0.0209(7) -0.0029(6) -0.0048(5) -0.0055(6) C3 0.0141(6) 0.0146(6) 0.0152(6) -0.0028(5) -0.0011(5) -0.0033(5) C4 0.0137(6) 0.0180(7) 0.0192(7) -0.0034(5) 0.0006(5) -0.0058(6) C5 0.0130(6) 0.0147(6) 0.0154(6) -0.0041(5) 0.0015(5) -0.0037(5) C6 0.0169(6) 0.0207(7) 0.0152(6) -0.0055(5) -0.0004(5) -0.0032(5) C7 0.0217(7) 0.0280(8) 0.0215(7) -0.0105(6) 0.0025(6) -0.0115(6) C8 0.0217(7) 0.0177(7) 0.0314(8) -0.0078(6) 0.0074(6) -0.0100(6) C9 0.0173(7) 0.0169(7) 0.0255(7) -0.0018(6) 0.0023(6) -0.0006(6) C10 0.0146(6) 0.0202(7) 0.0172(7) -0.0032(5) -0.0010(5) -0.0025(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _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 O1 1.4380(10) yes . . S1 O2 1.4371(13) yes . . S1 C3 1.7851(13) yes . . S1 C5 1.7553(15) yes . . F1 C1 1.3616(18) yes . . N1 C4 1.1417(17) yes . . C1 C2 1.470(3) yes . . C1 C3 1.5271(17) yes . . C2 C3 1.533(2) yes . . C3 C4 1.4410(17) yes . . C5 C6 1.391(3) yes . . C5 C10 1.3943(16) yes . . C6 C7 1.384(3) yes . . C7 C8 1.3893(19) yes . . C8 C9 1.390(3) yes . . C9 C10 1.386(3) yes . . C1 H1 1.000 no . . C2 H2 0.990 no . . C2 H3 0.990 no . . C6 H4 0.950 no . . C7 H5 0.950 no . . C8 H6 0.950 no . . C9 H7 0.950 no . . C10 H8 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 O1 S1 O2 119.80(7) yes . . . O1 S1 C3 105.52(6) yes . . . O1 S1 C5 109.66(7) yes . . . O2 S1 C3 107.45(7) yes . . . O2 S1 C5 109.64(7) yes . . . C3 S1 C5 103.43(7) yes . . . F1 C1 C2 117.29(12) yes . . . F1 C1 C3 114.91(10) yes . . . C2 C1 C3 61.49(10) yes . . . C1 C2 C3 61.10(10) yes . . . S1 C3 C1 117.45(9) yes . . . S1 C3 C2 118.42(10) yes . . . S1 C3 C4 114.17(9) yes . . . C1 C3 C2 57.41(10) yes . . . C1 C3 C4 117.91(12) yes . . . C2 C3 C4 119.98(12) yes . . . N1 C4 C3 178.00(16) yes . . . S1 C5 C6 119.19(9) yes . . . S1 C5 C10 118.87(12) yes . . . C6 C5 C10 121.93(14) yes . . . C5 C6 C7 118.73(12) yes . . . C6 C7 C8 120.18(16) yes . . . C7 C8 C9 120.42(16) yes . . . C8 C9 C10 120.37(12) yes . . . C5 C10 C9 118.36(15) yes . . . F1 C1 H1 117.127 no . . . C2 C1 H1 117.131 no . . . C3 C1 H1 117.130 no . . . C1 C2 H2 117.663 no . . . C1 C2 H3 117.660 no . . . C3 C2 H2 117.657 no . . . C3 C2 H3 117.655 no . . . H2 C2 H3 114.764 no . . . C5 C6 H4 120.632 no . . . C7 C6 H4 120.634 no . . . C6 C7 H5 119.910 no . . . C8 C7 H5 119.909 no . . . C7 C8 H6 119.794 no . . . C9 C8 H6 119.788 no . . . C8 C9 H7 119.814 no . . . C10 C9 H7 119.818 no . . . C5 C10 H8 120.818 no . . . C9 C10 H8 120.820 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 O1 S1 C3 C1 28.70(12) no . . . . O1 S1 C3 C2 -37.16(11) no . . . . O1 S1 C3 C4 172.91(10) no . . . . O1 S1 C5 C6 16.94(11) no . . . . O1 S1 C5 C10 -164.30(9) no . . . . O2 S1 C3 C1 -100.20(10) no . . . . O2 S1 C3 C2 -166.06(9) no . . . . O2 S1 C3 C4 44.01(12) no . . . . O2 S1 C5 C6 150.40(9) no . . . . O2 S1 C5 C10 -30.84(11) no . . . . C3 S1 C5 C6 -95.23(10) no . . . . C3 S1 C5 C10 83.52(10) no . . . . C5 S1 C3 C1 143.87(10) no . . . . C5 S1 C3 C2 78.01(10) no . . . . C5 S1 C3 C4 -71.92(11) no . . . . F1 C1 C2 C3 105.02(11) no . . . . F1 C1 C3 S1 143.43(12) no . . . . F1 C1 C3 C2 -108.85(13) no . . . . F1 C1 C3 C4 0.6(2) no . . . . C2 C1 C3 S1 -107.72(12) no . . . . C2 C1 C3 C2 0.00(6) no . . . . C2 C1 C3 C4 109.42(13) no . . . . C3 C1 C2 C3 0.00(5) no . . . . C1 C2 C3 S1 106.03(12) no . . . . C1 C2 C3 C1 0.00(6) no . . . . C1 C2 C3 C4 -105.82(13) no . . . . S1 C5 C6 C7 178.76(8) no . . . . S1 C5 C10 C9 -177.80(8) no . . . . C6 C5 C10 C9 0.92(19) no . . . . C10 C5 C6 C7 0.04(19) no . . . . C5 C6 C7 C8 -0.8(2) no . . . . C6 C7 C8 C9 0.6(2) no . . . . C7 C8 C9 C10 0.4(2) no . . . . C8 C9 C10 C5 -1.1(2) 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 F1 N1 3.4827(15) no . . F1 C4 2.7755(15) no . . O1 C1 2.9532(17) no . . O1 C2 3.0275(18) no . . O1 C6 2.945(2) no . . O2 C1 3.5917(17) no . . O2 C4 2.9814(17) no . . O2 C10 2.994(2) no . . N1 C1 3.5687(17) no . . C2 C5 3.5093(18) no . . C3 C10 3.4801(19) no . . C4 C5 3.316(2) no . . C4 C10 3.437(2) no . . C5 C8 2.751(3) no . . C6 C9 2.7884(18) no . . C7 C10 2.794(3) no . . F1 F1 2.8006(14) no . 2_655 F1 O2 3.1599(15) no . 2_655 F1 N1 3.5232(18) no . 2_655 F1 C1 3.001(2) no . 2_655 F1 C3 3.154(2) no . 2_655 F1 C4 3.123(2) no . 2_655 F1 C9 3.3078(16) no . 1_645 F1 C9 3.3175(18) no . 2_665 O1 O1 3.4099(15) no . 2_656 O1 C1 3.4593(18) no . 2_656 O1 C2 3.2242(16) no . 2_656 O1 C8 3.4332(18) no . 2_566 O2 F1 3.1599(15) no . 2_655 O2 C2 3.3545(19) no . 1_455 O2 C10 3.3913(17) no . 2_565 N1 F1 3.5232(18) no . 2_655 N1 C2 3.353(2) no . 2_665 N1 C4 3.537(3) no . 2_665 N1 C5 3.515(2) no . 2_665 N1 C6 3.5408(19) no . 2_665 N1 C7 3.451(2) no . 1_554 C1 F1 3.001(2) no . 2_655 C1 O1 3.4593(18) no . 2_656 C2 O1 3.2242(16) no . 2_656 C2 O2 3.3545(19) no . 1_655 C2 N1 3.353(2) no . 2_665 C3 F1 3.154(2) no . 2_655 C4 F1 3.123(2) no . 2_655 C4 N1 3.537(3) no . 2_665 C4 C4 3.537(3) no . 2_665 C5 N1 3.515(2) no . 2_665 C5 C7 3.451(2) no . 2_566 C6 N1 3.5408(19) no . 2_665 C7 N1 3.451(2) no . 1_556 C7 C5 3.451(2) no . 2_566 C8 O1 3.4332(18) no . 2_566 C9 F1 3.3078(16) no . 1_465 C9 F1 3.3175(18) no . 2_665 C10 O2 3.3913(17) no . 2_565 S1 H1 2.8906 no . . S1 H3 2.9253 no . . S1 H4 2.8231 no . . S1 H8 2.8227 no . . F1 H2 2.5759 no . . F1 H3 3.2455 no . . O1 H1 2.5727 no . . O1 H3 2.7195 no . . O1 H4 2.5774 no . . O2 H8 2.6701 no . . N1 H2 3.5777 no . . N1 H8 3.3135 no . . C3 H8 3.4756 no . . C4 H1 3.3590 no . . C4 H2 2.7378 no . . C4 H3 3.3914 no . . C4 H8 3.1473 no . . C5 H3 3.4057 no . . C5 H5 3.2487 no . . C5 H7 3.2495 no . . C6 H3 3.3511 no . . C6 H6 3.2587 no . . C6 H8 3.2911 no . . C7 H7 3.2665 no . . C8 H4 3.2647 no . . C8 H8 3.2694 no . . C9 H5 3.2672 no . . C10 H4 3.2905 no . . C10 H6 3.2625 no . . H1 H2 2.9184 no . . H1 H3 2.3854 no . . H3 H4 2.9555 no . . H4 H5 2.3414 no . . H5 H6 2.3350 no . . H6 H7 2.3338 no . . H7 H8 2.3448 no . . S1 H6 3.2981 no . 1_545 F1 H1 3.1168 no . 2_655 F1 H7 2.5300 no . 1_645 F1 H7 2.9171 no . 2_665 O1 H1 2.9619 no . 2_656 O1 H3 2.5053 no . 2_656 O1 H6 2.7551 no . 1_545 O1 H6 3.1665 no . 2_566 O2 H2 2.5156 no . 1_455 O2 H3 3.5152 no . 1_455 O2 H5 3.2853 no . 2_566 O2 H6 3.0375 no . 1_545 O2 H7 3.2254 no . 2_565 O2 H8 2.6091 no . 2_565 N1 H1 3.3284 no . 2_655 N1 H2 2.9750 no . 2_665 N1 H3 3.5224 no . 2_665 N1 H4 3.1344 no . 1_554 N1 H5 2.7082 no . 1_554 N1 H8 3.2457 no . 2_565 C1 H4 3.5124 no . 2_656 C1 H7 3.0808 no . 1_645 C2 H5 3.0147 no . 2_666 C2 H7 3.4694 no . 1_645 C4 H1 3.4843 no . 2_655 C4 H2 3.5848 no . 2_665 C4 H8 3.4545 no . 2_565 C5 H5 3.5401 no . 2_566 C6 H1 3.5808 no . 2_656 C6 H5 3.2849 no . 2_666 C7 H3 3.1995 no . 2_666 C7 H4 3.3608 no . 2_666 C8 H3 3.5146 no . 2_666 C9 H2 3.3359 no . 2_665 C9 H4 3.5261 no . 2_566 C10 H2 3.2666 no . 2_665 C10 H8 3.5633 no . 2_565 H1 F1 3.1168 no . 2_655 H1 O1 2.9619 no . 2_656 H1 N1 3.3284 no . 2_655 H1 C4 3.4843 no . 2_655 H1 C6 3.5808 no . 2_656 H1 H3 3.4273 no . 2_656 H1 H4 2.6409 no . 2_656 H1 H6 3.3455 no . 1_545 H1 H7 3.3250 no . 1_645 H2 O2 2.5156 no . 1_655 H2 N1 2.9750 no . 2_665 H2 C4 3.5848 no . 2_665 H2 C9 3.3359 no . 2_665 H2 C10 3.2666 no . 2_665 H2 H5 2.9251 no . 2_666 H2 H7 3.2882 no . 1_645 H2 H7 3.0412 no . 2_665 H2 H8 2.9343 no . 2_665 H3 O1 2.5053 no . 2_656 H3 O2 3.5152 no . 1_655 H3 N1 3.5224 no . 2_665 H3 C7 3.1995 no . 2_666 H3 C8 3.5146 no . 2_666 H3 H1 3.4273 no . 2_656 H3 H5 2.4347 no . 2_666 H3 H6 3.0765 no . 2_666 H4 N1 3.1344 no . 1_556 H4 C1 3.5124 no . 2_656 H4 C7 3.3608 no . 2_666 H4 C9 3.5261 no . 2_566 H4 H1 2.6409 no . 2_656 H4 H5 3.0147 no . 2_666 H5 O2 3.2853 no . 2_566 H5 N1 2.7082 no . 1_556 H5 C2 3.0147 no . 2_666 H5 C5 3.5401 no . 2_566 H5 C6 3.2849 no . 2_666 H5 H2 2.9251 no . 2_666 H5 H3 2.4347 no . 2_666 H5 H4 3.0147 no . 2_666 H6 S1 3.2981 no . 1_565 H6 O1 2.7551 no . 1_565 H6 O1 3.1665 no . 2_566 H6 O2 3.0375 no . 1_565 H6 H1 3.3455 no . 1_565 H6 H3 3.0765 no . 2_666 H6 H6 3.5112 no . 2_576 H7 F1 2.5300 no . 1_465 H7 F1 2.9171 no . 2_665 H7 O2 3.2254 no . 2_565 H7 C1 3.0808 no . 1_465 H7 C2 3.4694 no . 1_465 H7 H1 3.3250 no . 1_465 H7 H2 3.2882 no . 1_465 H7 H2 3.0412 no . 2_665 H7 H7 2.9820 no . 2_575 H8 O2 2.6091 no . 2_565 H8 N1 3.2457 no . 2_565 H8 C4 3.4545 no . 2_565 H8 C10 3.5633 no . 2_565 H8 H2 2.9343 no . 2_665 H8 H8 2.6595 no . 2_565 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 943864'