data_14 _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, R. Spagna (2005) SIR2004 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _chemical_formula_sum 'C13 H10 Br F3 O2' _chemical_formula_moiety 'C13 H10 Br F3 O2' _chemical_formula_weight 335.12 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2+X,1/2-Y,-Z' 3 '-X,1/2+Y,1/2-Z' 4 '1/2-X,-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 6.384(3) _cell_length_b 11.747(5) _cell_length_c 17.072(7) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1280.3(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3712 _cell_measurement_theta_min 2.95 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664.00 _exptl_absorpt_coefficient_mu 3.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.530 _exptl_absorpt_correction_T_max 0.850 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 7788 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_theta_min 2.105 _diffrn_reflns_theta_max 25.335 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _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 2316 _reflns_number_gt 1719 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.0977 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2316 _refine_ls_number_parameters 172 _refine_ls_goodness_of_fit_ref 0.771 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] 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 0.001 _refine_diff_density_max 0.280 _refine_diff_density_min -0.580 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 947 Friedel Pairs' _refine_ls_abs_structure_Flack 0.004(21) 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) ; 'Br' 'Br' -0.2901 2.4595 ; 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) ; 'O' 'O' 0.0106 0.0060 ; 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 Br11 Br 0.50561(11) 0.54658(6) 1.01194(4) 0.0404(3) Uani 1.0 4 d . . . F1 F -0.0196(7) 0.9310(4) 0.5395(3) 0.0537(11) Uani 1.0 4 d . . . F2 F -0.1371(7) 0.7899(5) 0.6049(3) 0.0579(13) Uani 1.0 4 d . . . F3 F 0.1430(7) 0.7719(5) 0.5368(3) 0.0590(13) Uani 1.0 4 d . . . O1 O 0.0391(7) 0.9407(4) 0.7027(3) 0.0339(12) Uani 1.0 4 d . . . O2 O 0.0133(8) 1.0418(4) 0.8111(3) 0.0382(11) Uani 1.0 4 d . . . C2 C 0.1315(11) 0.9987(6) 0.7649(4) 0.0301(17) Uani 1.0 4 d . . . C3 C 0.3674(11) 1.0063(6) 0.7652(4) 0.0303(17) Uani 1.0 4 d . . . C4 C 0.4744(12) 0.8934(5) 0.7382(4) 0.0286(15) Uani 1.0 4 d . . . C5 C 0.3635(10) 0.8523(6) 0.6651(4) 0.0301(16) Uani 1.0 4 d . . . C6 C 0.1669(10) 0.8779(6) 0.6527(4) 0.0285(15) Uani 1.0 4 d . . . C7 C 0.4478(9) 1.0515(6) 0.8428(4) 0.0372(18) Uani 1.0 4 d . . . C8 C 0.4814(11) 0.8035(5) 0.8028(4) 0.0263(14) Uani 1.0 4 d . . . C9 C 0.6605(10) 0.7915(6) 0.8476(4) 0.0321(17) Uani 1.0 4 d . . . C10 C 0.6693(11) 0.7146(7) 0.9091(4) 0.0330(17) Uani 1.0 4 d . . . C11 C 0.4951(13) 0.6496(5) 0.9267(4) 0.0309(14) Uani 1.0 4 d . . . C12 C 0.3139(10) 0.6595(6) 0.8829(4) 0.0331(17) Uani 1.0 4 d . . . C13 C 0.3090(10) 0.7355(6) 0.8206(4) 0.0324(17) Uani 1.0 4 d . . . C14 C 0.0396(11) 0.8428(6) 0.5840(4) 0.0364(18) Uani 1.0 4 d . . . H3 H 0.4048 1.0649 0.7250 0.0363 Uiso 1.0 4 calc R . . H4 H 0.6222 0.9118 0.7235 0.0343 Uiso 1.0 4 calc R . . H5 H 0.4374 0.8076 0.6278 0.0361 Uiso 1.0 4 calc R . . H7A H 0.4060 0.9998 0.8850 0.0446 Uiso 1.0 4 calc R . . H7B H 0.3886 1.1272 0.8524 0.0446 Uiso 1.0 4 calc R . . H7C H 0.6009 1.0568 0.8410 0.0446 Uiso 1.0 4 calc R . . H9 H 0.7798 0.8368 0.8360 0.0386 Uiso 1.0 4 calc R . . H10 H 0.7941 0.7066 0.9389 0.0396 Uiso 1.0 4 calc R . . H12 H 0.1942 0.6149 0.8952 0.0397 Uiso 1.0 4 calc R . . H13 H 0.1859 0.7413 0.7896 0.0389 Uiso 1.0 4 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 Br11 0.0497(5) 0.0401(5) 0.0313(5) 0.0091(5) 0.0018(5) 0.0073(3) F1 0.059(3) 0.065(3) 0.037(3) 0.009(3) -0.009(3) 0.009(2) F2 0.044(3) 0.076(4) 0.054(3) -0.023(3) -0.004(3) -0.004(3) F3 0.057(3) 0.076(4) 0.044(3) 0.017(3) -0.006(3) -0.032(3) O1 0.028(3) 0.043(3) 0.031(3) 0.004(3) 0.001(3) -0.006(2) O2 0.032(3) 0.047(3) 0.036(3) 0.004(4) 0.011(3) -0.008(2) C2 0.033(5) 0.032(4) 0.026(4) 0.002(4) -0.000(4) 0.001(4) C3 0.027(4) 0.024(4) 0.040(5) -0.001(3) 0.004(4) 0.002(4) C4 0.026(4) 0.029(4) 0.031(4) -0.001(4) -0.002(4) 0.000(3) C5 0.032(4) 0.024(4) 0.034(5) 0.004(3) 0.000(4) -0.002(4) C6 0.029(4) 0.034(4) 0.022(4) 0.000(3) 0.001(3) -0.007(4) C7 0.036(5) 0.031(4) 0.044(5) -0.004(4) -0.003(4) -0.005(4) C8 0.030(4) 0.026(3) 0.023(4) -0.001(4) -0.001(4) -0.002(3) C9 0.026(4) 0.034(4) 0.037(5) -0.008(4) 0.001(4) 0.005(4) C10 0.032(4) 0.037(5) 0.030(5) 0.005(4) -0.008(4) 0.001(4) C11 0.037(4) 0.027(4) 0.029(4) 0.006(4) 0.002(4) 0.000(3) C12 0.030(4) 0.031(4) 0.038(5) -0.005(4) 0.006(4) 0.003(4) C13 0.027(4) 0.033(4) 0.037(5) 0.005(4) 0.000(4) 0.005(4) C14 0.041(5) 0.041(4) 0.028(4) 0.002(4) -0.000(4) 0.000(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _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 Br11 C11 1.894(6) yes . . F1 C14 1.339(8) yes . . F2 C14 1.336(9) yes . . F3 C14 1.334(9) yes . . O1 C2 1.394(8) yes . . O1 C6 1.392(8) yes . . O2 C2 1.203(8) yes . . C2 C3 1.508(10) yes . . C3 C4 1.562(9) yes . . C3 C7 1.516(10) yes . . C4 C5 1.515(9) yes . . C4 C8 1.528(9) yes . . C5 C6 1.308(9) yes . . C6 C14 1.485(10) yes . . C8 C9 1.383(9) yes . . C8 C13 1.393(9) yes . . C9 C10 1.387(10) yes . . C10 C11 1.382(10) yes . . C11 C12 1.383(10) yes . . C12 C13 1.388(10) yes . . C3 H3 1.000 no . . C4 H4 1.000 no . . C5 H5 0.950 no . . C7 H7A 0.980 no . . C7 H7B 0.980 no . . C7 H7C 0.980 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 0.950 no . . C13 H13 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 C2 O1 C6 118.6(5) yes . . . O1 C2 O2 116.1(6) yes . . . O1 C2 C3 117.0(6) yes . . . O2 C2 C3 126.8(7) yes . . . C2 C3 C4 112.7(6) yes . . . C2 C3 C7 111.2(6) yes . . . C4 C3 C7 114.0(6) yes . . . C3 C4 C5 108.0(6) yes . . . C3 C4 C8 112.8(5) yes . . . C5 C4 C8 112.8(5) yes . . . C4 C5 C6 120.6(6) yes . . . O1 C6 C5 125.8(6) yes . . . O1 C6 C14 108.1(6) yes . . . C5 C6 C14 126.1(6) yes . . . C4 C8 C9 119.6(6) yes . . . C4 C8 C13 122.1(6) yes . . . C9 C8 C13 118.3(6) yes . . . C8 C9 C10 121.3(6) yes . . . C9 C10 C11 119.4(6) yes . . . Br11 C11 C10 119.4(6) yes . . . Br11 C11 C12 119.9(6) yes . . . C10 C11 C12 120.6(6) yes . . . C11 C12 C13 119.1(6) yes . . . C8 C13 C12 121.2(6) yes . . . F1 C14 F2 105.8(6) yes . . . F1 C14 F3 106.2(5) yes . . . F1 C14 C6 112.8(6) yes . . . F2 C14 F3 106.8(6) yes . . . F2 C14 C6 112.4(6) yes . . . F3 C14 C6 112.3(6) yes . . . C2 C3 H3 106.083 no . . . C4 C3 H3 106.076 no . . . C7 C3 H3 106.080 no . . . C3 C4 H4 107.657 no . . . C5 C4 H4 107.667 no . . . C8 C4 H4 107.651 no . . . C4 C5 H5 119.717 no . . . C6 C5 H5 119.723 no . . . C3 C7 H7A 109.467 no . . . C3 C7 H7B 109.472 no . . . C3 C7 H7C 109.472 no . . . H7A C7 H7B 109.481 no . . . H7A C7 H7C 109.467 no . . . H7B C7 H7C 109.468 no . . . C8 C9 H9 119.363 no . . . C10 C9 H9 119.364 no . . . C9 C10 H10 120.278 no . . . C11 C10 H10 120.277 no . . . C11 C12 H12 120.423 no . . . C13 C12 H12 120.432 no . . . C8 C13 H13 119.388 no . . . C12 C13 H13 119.399 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 C2 O1 C6 C5 11.7(9) no . . . . C2 O1 C6 C14 -169.6(5) no . . . . C6 O1 C2 O2 -172.5(5) no . . . . C6 O1 C2 C3 10.6(8) no . . . . O1 C2 C3 C4 -39.9(8) no . . . . O1 C2 C3 C7 -169.4(5) no . . . . O2 C2 C3 C4 143.6(7) no . . . . O2 C2 C3 C7 14.1(9) no . . . . C2 C3 C4 C5 46.2(7) no . . . . C2 C3 C4 C8 -79.2(7) no . . . . C7 C3 C4 C5 174.2(5) no . . . . C7 C3 C4 C8 48.8(8) no . . . . C3 C4 C5 C6 -27.7(8) no . . . . C3 C4 C8 C9 -96.8(7) no . . . . C3 C4 C8 C13 80.4(7) no . . . . C5 C4 C8 C9 140.5(6) no . . . . C5 C4 C8 C13 -42.3(8) no . . . . C8 C4 C5 C6 97.7(7) no . . . . C4 C5 C6 O1 -1.3(10) no . . . . C4 C5 C6 C14 -179.6(5) no . . . . O1 C6 C14 F1 66.6(7) no . . . . O1 C6 C14 F2 -52.9(7) no . . . . O1 C6 C14 F3 -173.4(5) no . . . . C5 C6 C14 F1 -114.8(8) no . . . . C5 C6 C14 F2 125.7(7) no . . . . C5 C6 C14 F3 5.2(10) no . . . . C4 C8 C9 C10 176.9(5) no . . . . C4 C8 C13 C12 -175.7(5) no . . . . C9 C8 C13 C12 1.5(9) no . . . . C13 C8 C9 C10 -0.4(9) no . . . . C8 C9 C10 C11 -0.8(10) no . . . . C9 C10 C11 Br11 -178.9(5) no . . . . C9 C10 C11 C12 0.9(10) no . . . . Br11 C11 C12 C13 180.0(4) no . . . . C10 C11 C12 C13 0.2(10) no . . . . C11 C12 C13 C8 -1.4(10) 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 O1 2.813(6) no . . F1 C5 3.381(8) no . . F2 O1 2.681(7) no . . F2 C5 3.436(8) no . . F3 O1 3.520(7) no . . F3 C5 2.769(8) no . . O1 C4 2.899(9) no . . O1 C13 3.582(8) no . . O2 C6 3.462(8) no . . O2 C7 2.829(8) no . . C2 C5 2.839(10) no . . C2 C8 3.266(10) no . . C2 C13 3.427(10) no . . C3 C6 2.757(10) no . . C3 C9 3.442(10) no . . C3 C13 3.339(10) no . . C5 C13 3.010(10) no . . C6 C8 3.371(9) no . . C6 C13 3.441(10) no . . C7 C8 3.000(9) no . . C7 C9 3.344(10) no . . C8 C11 2.784(8) no . . C9 C12 2.768(10) no . . C10 C13 2.763(10) no . . Br11 F1 3.499(5) no . 3_546 Br11 O2 3.195(5) no . 2_567 F1 Br11 3.499(5) no . 3_556 F1 F3 3.466(7) no . 2_466 F1 C7 3.396(8) no . 4_574 F1 C12 3.535(8) no . 3_556 F2 F3 2.890(6) no . 2_466 F2 O2 3.343(7) no . 3_546 F2 C4 3.579(8) no . 1_455 F2 C5 3.429(8) no . 1_455 F2 C7 3.546(9) no . 3_546 F3 F1 3.466(7) no . 2_566 F3 F2 2.890(6) no . 2_566 F3 F3 3.469(6) no . 2_466 F3 F3 3.469(6) no . 2_566 F3 C14 3.533(8) no . 2_566 O2 Br11 3.195(5) no . 2_467 O2 F2 3.343(7) no . 3_556 C4 F2 3.579(8) no . 1_655 C5 F2 3.429(8) no . 1_655 C7 F1 3.396(8) no . 4_575 C7 F2 3.546(9) no . 3_556 C12 F1 3.535(8) no . 3_546 C14 F3 3.533(8) no . 2_466 Br11 H10 2.9119 no . . Br11 H12 2.9272 no . . F1 H5 3.5900 no . . F3 H5 2.4741 no . . O1 H3 2.7792 no . . O1 H5 3.2472 no . . O1 H13 2.9268 no . . O2 H3 2.9119 no . . O2 H7A 2.8497 no . . O2 H7B 2.6913 no . . C2 H4 3.3696 no . . C2 H7A 2.6967 no . . C2 H7B 2.6833 no . . C2 H7C 3.3365 no . . C2 H13 3.0722 no . . C3 H5 3.3394 no . . C3 H9 3.5155 no . . C3 H13 3.3473 no . . C4 H7A 2.8343 no . . C4 H7B 3.4118 no . . C4 H7C 2.7226 no . . C4 H9 2.6511 no . . C4 H13 2.7123 no . . C5 H3 2.7114 no . . C5 H13 2.7404 no . . C6 H3 2.9419 no . . C6 H4 3.1739 no . . C6 H13 2.8382 no . . C7 H4 2.8416 no . . C7 H9 3.2967 no . . C8 H3 3.3806 no . . C8 H5 3.0005 no . . C8 H7A 2.7428 no . . C8 H7C 3.1402 no . . C8 H10 3.2686 no . . C8 H12 3.2798 no . . C9 H4 2.5582 no . . C9 H7A 3.0067 no . . C9 H7C 3.1416 no . . C9 H13 3.2414 no . . C10 H12 3.2601 no . . C11 H9 3.2459 no . . C11 H13 3.2458 no . . C12 H10 3.2593 no . . C13 H4 3.3221 no . . C13 H5 3.4961 no . . C13 H7A 3.3511 no . . C13 H9 3.2428 no . . C14 H5 2.6793 no . . H3 H4 2.2713 no . . H3 H5 3.4542 no . . H3 H7A 2.8356 no . . H3 H7B 2.2962 no . . H3 H7C 2.3445 no . . H4 H5 2.3586 no . . H4 H7A 3.2516 no . . H4 H7C 2.6340 no . . H4 H9 2.3397 no . . H5 H13 3.2887 no . . H7A H9 3.1724 no . . H7C H9 2.8263 no . . H9 H10 2.3315 no . . H12 H13 2.3359 no . . Br11 H7A 3.1505 no . 2_567 Br11 H9 3.2705 no . 2_467 Br11 H10 3.3067 no . 2_467 F1 H7A 2.8538 no . 4_574 F1 H7B 3.3724 no . 4_574 F1 H7C 3.4314 no . 4_574 F1 H10 3.5623 no . 3_656 F1 H12 2.6745 no . 3_556 F2 H4 2.9175 no . 1_455 F2 H5 2.7523 no . 1_455 F2 H7B 2.6004 no . 3_546 F3 H5 3.2398 no . 2_466 F3 H7B 3.3703 no . 4_574 O1 H4 2.7062 no . 1_455 O1 H9 3.0676 no . 1_455 O1 H12 3.0326 no . 3_556 O2 H4 3.2859 no . 1_455 O2 H7C 2.6871 no . 1_455 O2 H9 2.8644 no . 1_455 O2 H13 3.1729 no . 3_556 C2 H4 3.4803 no . 1_455 C2 H9 3.1834 no . 1_455 C4 H7B 3.5966 no . 3_646 C5 H7B 3.0961 no . 3_646 C5 H7C 3.4807 no . 3_646 C7 H5 3.1362 no . 3_656 C8 H3 2.9345 no . 3_646 C8 H7B 3.4631 no . 3_646 C9 H3 2.9660 no . 3_646 C9 H13 3.5461 no . 1_655 C10 H3 2.9261 no . 3_646 C10 H12 3.5575 no . 1_655 C11 H3 2.8480 no . 3_646 C11 H10 3.1245 no . 2_467 C12 H3 2.8031 no . 3_646 C12 H4 3.4542 no . 3_646 C12 H10 3.4973 no . 1_455 C12 H10 3.4271 no . 2_467 C13 H3 2.8227 no . 3_646 C13 H7C 3.5151 no . 3_646 C13 H9 3.5915 no . 1_455 C14 H12 3.5454 no . 3_556 H3 C8 2.9345 no . 3_656 H3 C9 2.9660 no . 3_656 H3 C10 2.9261 no . 3_656 H3 C11 2.8480 no . 3_656 H3 C12 2.8031 no . 3_656 H3 C13 2.8227 no . 3_656 H3 H9 3.5606 no . 3_656 H3 H10 3.4958 no . 3_656 H3 H12 3.3335 no . 3_656 H3 H13 3.3454 no . 3_656 H4 F2 2.9175 no . 1_655 H4 O1 2.7062 no . 1_655 H4 O2 3.2859 no . 1_655 H4 C2 3.4803 no . 1_655 H4 C12 3.4542 no . 3_656 H4 H7B 3.5866 no . 3_646 H4 H12 3.3422 no . 3_656 H5 F2 2.7523 no . 1_655 H5 F3 3.2398 no . 2_566 H5 C7 3.1362 no . 3_646 H5 H7B 2.4162 no . 3_646 H5 H7C 3.0039 no . 3_646 H7A Br11 3.1505 no . 2_467 H7A F1 2.8538 no . 4_575 H7B F1 3.3724 no . 4_575 H7B F2 2.6004 no . 3_556 H7B F3 3.3703 no . 4_575 H7B C4 3.5966 no . 3_656 H7B C5 3.0961 no . 3_656 H7B C8 3.4631 no . 3_656 H7B H4 3.5866 no . 3_656 H7B H5 2.4162 no . 3_656 H7C F1 3.4314 no . 4_575 H7C O2 2.6871 no . 1_655 H7C C5 3.4807 no . 3_656 H7C C13 3.5151 no . 3_656 H7C H5 3.0039 no . 3_656 H7C H13 3.3955 no . 3_656 H9 Br11 3.2705 no . 2_567 H9 O1 3.0676 no . 1_655 H9 O2 2.8644 no . 1_655 H9 C2 3.1834 no . 1_655 H9 C13 3.5915 no . 1_655 H9 H3 3.5606 no . 3_646 H9 H13 2.9332 no . 1_655 H10 Br11 3.3067 no . 2_567 H10 F1 3.5623 no . 3_646 H10 C11 3.1245 no . 2_567 H10 C12 3.4973 no . 1_655 H10 C12 3.4271 no . 2_567 H10 H3 3.4958 no . 3_646 H10 H12 2.8709 no . 1_655 H10 H12 3.5812 no . 2_567 H10 H13 3.5939 no . 1_655 H12 F1 2.6745 no . 3_546 H12 O1 3.0326 no . 3_546 H12 C10 3.5575 no . 1_455 H12 C14 3.5454 no . 3_546 H12 H3 3.3335 no . 3_646 H12 H4 3.3422 no . 3_646 H12 H10 2.8709 no . 1_455 H12 H10 3.5812 no . 2_467 H13 O2 3.1729 no . 3_546 H13 C9 3.5461 no . 1_455 H13 H3 3.3454 no . 3_646 H13 H7C 3.3955 no . 3_646 H13 H9 2.9332 no . 1_455 H13 H10 3.5939 no . 1_455 #============================================================================== #============================================================================== # 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 #==============================================================================