# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Murai, Masahito' 'Hatano, Ryo' 'Kitabata, Sachie' 'Ohe, Kouichi' _publ_contact_author_name 'Ohe, Kouichi' _publ_contact_author_email ohe@scl.kyoto-u.ac.jp _publ_section_title ; Gallium (III)-catalysed Bromocyanation of Alkynes: Regio- and Stereoselective Synthesis of b-Bromo-a,b-unsaturated Nitriles ; # Attachment '- CIF.cif' data_F _database_code_depnum_ccdc_archive 'CCDC 796829' #TrackingRef '- CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H6 Br F N ' _chemical_formula_moiety 'C9 H6 Br F N ' _chemical_formula_weight 227.06 _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 7.460(4) _cell_length_b 9.197(5) _cell_length_c 12.279(7) _cell_angle_alpha 83.758(18) _cell_angle_beta 86.002(16) _cell_angle_gamma 79.445(15) _cell_volume 822.2(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2512 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 153.1 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.834 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 444.00 _exptl_absorpt_coefficient_mu 4.966 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.241 _exptl_absorpt_correction_T_max 0.370 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 5520 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_max 27.43 _diffrn_measured_fraction_theta_max 0.821 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.821 _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 12 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3075 _reflns_number_gt 2348 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.0630 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 3075 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.8600\s(Fo^2^) + 0.5000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.99 _refine_diff_density_min -0.71 _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 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; 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 Br(1) Br 0.80935(11) 1.04633(7) 0.36967(6) 0.0331(2) Uani 1.00 1 d . . . Br(2) Br 0.75924(10) 0.45332(7) 0.03057(6) 0.0300(2) Uani 1.00 1 d . . . F(1) F 0.9738(5) 0.3259(3) 0.2895(3) 0.0301(11) Uani 1.00 1 d . . . F(2) F 0.8304(5) 1.1677(3) -0.0895(3) 0.0281(11) Uani 1.00 1 d . . . N(1) N 0.6420(7) 1.1400(6) 0.6459(4) 0.0300(17) Uani 1.00 1 d . . . N(2) N 0.4541(8) 0.3639(6) 0.2647(5) 0.0330(18) Uani 1.00 1 d . . . C(1) C 0.7521(8) 0.6086(6) 0.4613(5) 0.0223(18) Uani 1.00 1 d . . . C(2) C 0.8026(9) 0.4694(6) 0.4204(5) 0.0221(18) Uani 1.00 1 d . . . C(3) C 0.9255(9) 0.4602(6) 0.3310(5) 0.0207(17) Uani 1.00 1 d . . . C(4) C 1.0014(8) 0.5777(6) 0.2797(5) 0.0210(17) Uani 1.00 1 d . . . C(5) C 0.9510(8) 0.7159(6) 0.3212(4) 0.0177(16) Uani 1.00 1 d . . . C(6) C 0.8276(8) 0.7296(6) 0.4128(5) 0.0160(16) Uani 1.00 1 d . . . C(7) C 0.7781(8) 0.8745(6) 0.4616(5) 0.0175(16) Uani 1.00 1 d . . . C(8) C 0.7155(8) 0.8882(6) 0.5654(5) 0.0185(16) Uani 1.00 1 d . . . C(9) C 0.6743(8) 1.0313(7) 0.6051(5) 0.0226(18) Uani 1.00 1 d . . . C(10) C 0.7808(8) 0.7812(6) -0.0612(5) 0.0199(17) Uani 1.00 1 d . . . C(11) C 0.8246(8) 0.9168(6) -0.1075(5) 0.0220(18) Uani 1.00 1 d . . . C(12) C 0.7895(8) 1.0347(6) -0.0432(5) 0.0201(17) Uani 1.00 1 d . . . C(13) C 0.7150(8) 1.0273(6) 0.0619(5) 0.0195(17) Uani 1.00 1 d . . . C(14) C 0.6736(8) 0.8914(6) 0.1072(5) 0.0190(17) Uani 1.00 1 d . . . C(15) C 0.7038(7) 0.7687(6) 0.0459(4) 0.0141(15) Uani 1.00 1 d . . . C(16) C 0.6522(8) 0.6266(6) 0.0962(5) 0.0172(16) Uani 1.00 1 d . . . C(17) C 0.5361(8) 0.6148(6) 0.1829(5) 0.0191(17) Uani 1.00 1 d . . . C(18) C 0.4943(9) 0.4730(7) 0.2270(5) 0.0246(19) Uani 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br(1) 0.0470(5) 0.0228(3) 0.0300(4) -0.0103(3) 0.0069(3) -0.0029(3) Br(2) 0.0338(4) 0.0235(3) 0.0330(4) -0.0055(3) 0.0042(3) -0.0068(3) F(1) 0.044(2) 0.0166(19) 0.030(2) -0.0037(17) 0.0034(19) -0.0094(17) F(2) 0.039(2) 0.0161(19) 0.029(2) -0.0088(17) 0.0049(18) 0.0009(16) N(1) 0.028(3) 0.033(3) 0.030(3) -0.004(2) 0.001(2) -0.012(2) N(2) 0.035(3) 0.033(3) 0.033(3) -0.015(2) -0.001(2) 0.001(2) C(1) 0.024(3) 0.022(3) 0.022(3) -0.008(2) -0.007(2) 0.003(2) C(2) 0.026(3) 0.017(3) 0.023(3) -0.001(2) -0.005(2) -0.002(2) C(3) 0.025(3) 0.016(3) 0.022(3) -0.002(2) -0.007(2) -0.004(2) C(4) 0.022(3) 0.021(3) 0.021(3) -0.004(2) -0.008(2) -0.003(2) C(5) 0.018(3) 0.019(3) 0.015(3) -0.000(2) -0.004(2) -0.002(2) C(6) 0.018(3) 0.012(2) 0.019(3) -0.003(2) -0.004(2) -0.003(2) C(7) 0.016(3) 0.014(3) 0.023(3) -0.005(2) -0.006(2) 0.004(2) C(8) 0.019(3) 0.015(3) 0.021(3) 0.001(2) -0.003(2) -0.003(2) C(9) 0.015(3) 0.027(3) 0.027(3) -0.004(2) -0.004(2) -0.007(3) C(10) 0.018(3) 0.023(3) 0.019(3) -0.004(2) -0.001(2) -0.005(2) C(11) 0.020(3) 0.017(3) 0.028(3) -0.005(2) -0.005(2) 0.004(2) C(12) 0.017(3) 0.016(3) 0.027(3) -0.004(2) -0.007(2) 0.003(2) C(13) 0.016(3) 0.019(3) 0.025(3) -0.004(2) -0.004(2) -0.003(2) C(14) 0.021(3) 0.018(3) 0.019(3) -0.004(2) -0.008(2) -0.001(2) C(15) 0.011(3) 0.014(2) 0.018(3) -0.002(2) -0.007(2) 0.001(2) C(16) 0.018(3) 0.011(3) 0.022(3) 0.001(2) -0.005(2) -0.005(2) C(17) 0.019(3) 0.020(3) 0.019(3) -0.006(2) -0.002(2) -0.002(2) C(18) 0.023(3) 0.033(4) 0.017(3) -0.003(3) 0.001(2) -0.007(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 Br(1) C(7) 1.880(5) yes . . Br(2) C(16) 1.884(5) yes . . F(1) C(3) 1.365(7) yes . . F(2) C(12) 1.369(7) yes . . N(1) C(9) 1.146(9) yes . . N(2) C(18) 1.141(9) yes . . C(1) C(2) 1.404(8) yes . . C(1) C(6) 1.396(8) yes . . C(2) C(3) 1.380(9) yes . . C(3) C(4) 1.383(9) yes . . C(4) C(5) 1.398(8) yes . . C(5) C(6) 1.404(8) yes . . C(6) C(7) 1.495(8) yes . . C(7) C(8) 1.338(8) yes . . C(8) C(9) 1.426(9) yes . . C(10) C(11) 1.398(8) yes . . C(10) C(15) 1.399(8) yes . . C(11) C(12) 1.386(9) yes . . C(12) C(13) 1.369(9) yes . . C(13) C(14) 1.390(8) yes . . C(14) C(15) 1.400(8) yes . . C(15) C(16) 1.488(8) yes . . C(16) C(17) 1.333(8) yes . . C(17) C(18) 1.437(9) yes . . 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 C(2) C(1) C(6) 120.1(5) yes . . . C(1) C(2) C(3) 117.0(5) yes . . . F(1) C(3) C(2) 117.6(5) yes . . . F(1) C(3) C(4) 117.7(5) yes . . . C(2) C(3) C(4) 124.7(5) yes . . . C(3) C(4) C(5) 118.0(5) yes . . . C(4) C(5) C(6) 119.2(5) yes . . . C(1) C(6) C(5) 121.1(5) yes . . . C(1) C(6) C(7) 118.8(5) yes . . . C(5) C(6) C(7) 120.1(5) yes . . . Br(1) C(7) C(6) 116.9(4) yes . . . Br(1) C(7) C(8) 118.9(4) yes . . . C(6) C(7) C(8) 124.1(5) yes . . . C(7) C(8) C(9) 120.1(5) yes . . . N(1) C(9) C(8) 174.0(6) yes . . . C(11) C(10) C(15) 120.0(5) yes . . . C(10) C(11) C(12) 117.4(5) yes . . . F(2) C(12) C(11) 117.1(5) yes . . . F(2) C(12) C(13) 118.3(5) yes . . . C(11) C(12) C(13) 124.6(5) yes . . . C(12) C(13) C(14) 117.4(5) yes . . . C(13) C(14) C(15) 120.7(5) yes . . . C(10) C(15) C(14) 119.9(5) yes . . . C(10) C(15) C(16) 121.1(5) yes . . . C(14) C(15) C(16) 119.0(5) yes . . . Br(2) C(16) C(15) 116.8(4) yes . . . Br(2) C(16) C(17) 118.7(4) yes . . . C(15) C(16) C(17) 124.5(5) yes . . . C(16) C(17) C(18) 121.1(5) yes . . . N(2) C(18) C(17) 176.7(6) yes . . . 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 C(2) C(1) C(6) C(5) 1.6(9) ? . . . . C(2) C(1) C(6) C(7) -177.1(5) ? . . . . C(6) C(1) C(2) C(3) -1.0(9) ? . . . . C(1) C(2) C(3) F(1) -179.1(5) ? . . . . C(1) C(2) C(3) C(4) 0.1(8) ? . . . . F(1) C(3) C(4) C(5) 179.4(5) ? . . . . C(2) C(3) C(4) C(5) 0.2(7) ? . . . . C(3) C(4) C(5) C(6) 0.5(9) ? . . . . C(4) C(5) C(6) C(1) -1.4(9) ? . . . . C(4) C(5) C(6) C(7) 177.3(5) ? . . . . C(1) C(6) C(7) Br(1) -158.4(4) ? . . . . C(1) C(6) C(7) C(8) 22.2(9) ? . . . . C(5) C(6) C(7) Br(1) 22.9(7) ? . . . . C(5) C(6) C(7) C(8) -156.5(6) ? . . . . Br(1) C(7) C(8) C(9) -0.3(6) ? . . . . C(6) C(7) C(8) C(9) 179.1(5) ? . . . . C(7) C(8) C(9) N(1) -162(6) ? . . . . C(11) C(10) C(15) C(14) -1.1(9) ? . . . . C(11) C(10) C(15) C(16) 178.6(5) ? . . . . C(15) C(10) C(11) C(12) 0.4(7) ? . . . . C(10) C(11) C(12) F(2) -179.2(5) ? . . . . C(10) C(11) C(12) C(13) -0.2(7) ? . . . . F(2) C(12) C(13) C(14) 179.7(5) ? . . . . C(11) C(12) C(13) C(14) 0.7(9) ? . . . . C(12) C(13) C(14) C(15) -1.4(9) ? . . . . C(13) C(14) C(15) C(10) 1.6(9) ? . . . . C(13) C(14) C(15) C(16) -178.1(5) ? . . . . C(10) C(15) C(16) Br(2) 18.7(7) ? . . . . C(10) C(15) C(16) C(17) -160.9(6) ? . . . . C(14) C(15) C(16) Br(2) -161.5(4) ? . . . . C(14) C(15) C(16) C(17) 18.8(9) ? . . . . Br(2) C(16) C(17) C(18) 0.8(8) ? . . . . C(15) C(16) C(17) C(18) -179.6(6) ? . . . . C(16) C(17) C(18) N(2) -165(13) ? . . . . 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 Br(1) F(1) 3.086(3) ? . 1_565 Br(1) C(5) 3.136(5) ? . . Br(1) C(6) 2.884(5) ? . . Br(1) C(8) 2.786(6) ? . . Br(1) C(9) 2.991(6) ? . . Br(2) F(2) 3.095(3) ? . 1_545 Br(2) C(10) 3.131(6) ? . . Br(2) C(15) 2.879(5) ? . . Br(2) C(17) 2.782(6) ? . . Br(2) C(18) 3.009(6) ? . . F(1) Br(1) 3.086(3) ? . 1_545 F(1) C(2) 2.348(7) ? . . F(1) C(4) 2.352(7) ? . . F(1) C(8) 3.250(6) ? . 2_766 F(1) C(10) 3.377(7) ? . 2_765 F(1) C(11) 3.410(7) ? . 2_765 F(2) Br(2) 3.095(3) ? . 1_565 F(2) C(4) 3.463(7) ? . 2_775 F(2) C(5) 3.351(6) ? . 2_775 F(2) C(11) 2.350(7) ? . . F(2) C(11) 3.579(7) ? . 2_775 F(2) C(12) 3.494(7) ? . 2_775 F(2) C(13) 2.351(7) ? . . F(2) C(13) 3.554(6) ? . 2_775 F(2) C(17) 3.275(6) ? . 2_675 N(1) C(5) 3.592(9) ? . 2_776 N(1) C(6) 3.586(8) ? . 2_676 N(1) C(7) 3.477(8) ? . . N(1) C(7) 3.514(9) ? . 2_676 N(1) C(8) 2.568(8) ? . . N(1) C(17) 3.288(8) ? . 2_676 N(2) C(4) 3.587(8) ? . 1_455 N(2) C(8) 3.314(8) ? . 2_666 N(2) C(16) 3.479(8) ? . . N(2) C(17) 2.577(8) ? . . C(1) C(3) 2.374(8) ? . . C(1) C(3) 3.555(9) ? . 2_766 C(1) C(4) 2.807(8) ? . . C(1) C(5) 2.439(8) ? . . C(1) C(7) 2.489(8) ? . . C(1) C(8) 2.955(9) ? . . C(2) F(1) 2.348(7) ? . . C(2) C(4) 2.447(9) ? . . C(2) C(5) 2.826(8) ? . . C(2) C(6) 2.426(8) ? . . C(2) C(18) 3.413(9) ? . . C(3) C(1) 2.374(8) ? . . C(3) C(1) 3.555(9) ? . 2_766 C(3) C(5) 2.384(8) ? . . C(3) C(6) 2.731(8) ? . . C(3) C(17) 3.525(8) ? . . C(3) C(18) 3.520(9) ? . . C(4) F(1) 2.352(7) ? . . C(4) F(2) 3.463(7) ? . 2_775 C(4) N(2) 3.587(8) ? . 1_655 C(4) C(1) 2.807(8) ? . . C(4) C(2) 2.447(9) ? . . C(4) C(6) 2.417(8) ? . . C(4) C(16) 3.498(9) ? . . C(5) Br(1) 3.136(5) ? . . C(5) F(2) 3.351(6) ? . 2_775 C(5) N(1) 3.592(9) ? . 2_776 C(5) C(1) 2.439(8) ? . . C(5) C(2) 2.826(8) ? . . C(5) C(3) 2.384(8) ? . . C(5) C(7) 2.512(8) ? . . C(5) C(14) 3.522(8) ? . . C(6) Br(1) 2.884(5) ? . . C(6) N(1) 3.586(8) ? . 2_676 C(6) C(2) 2.426(8) ? . . C(6) C(3) 2.731(8) ? . . C(6) C(4) 2.417(8) ? . . C(6) C(8) 2.504(8) ? . . C(7) N(1) 3.477(8) ? . . C(7) N(1) 3.514(9) ? . 2_676 C(7) C(1) 2.489(8) ? . . C(7) C(5) 2.512(8) ? . . C(7) C(9) 2.395(9) ? . . C(7) C(9) 3.460(8) ? . 2_676 C(8) Br(1) 2.786(6) ? . . C(8) F(1) 3.250(6) ? . 2_766 C(8) N(1) 2.568(8) ? . . C(8) N(2) 3.314(8) ? . 2_666 C(8) C(1) 2.955(9) ? . . C(8) C(6) 2.504(8) ? . . C(9) Br(1) 2.991(6) ? . . C(9) C(7) 2.395(9) ? . . C(9) C(7) 3.460(8) ? . 2_676 C(10) Br(2) 3.131(6) ? . . C(10) F(1) 3.377(7) ? . 2_765 C(10) C(12) 2.379(9) ? . . C(10) C(13) 2.808(9) ? . . C(10) C(14) 2.423(9) ? . . C(10) C(16) 2.514(8) ? . . C(11) F(1) 3.410(7) ? . 2_765 C(11) F(2) 2.350(7) ? . . C(11) F(2) 3.579(7) ? . 2_775 C(11) C(13) 2.439(9) ? . . C(11) C(14) 2.797(9) ? . . C(11) C(15) 2.423(8) ? . . C(12) F(2) 3.494(7) ? . 2_775 C(12) C(10) 2.379(9) ? . . C(12) C(12) 3.313(9) ? . 2_775 C(12) C(14) 2.358(8) ? . . C(12) C(14) 3.523(9) ? . 2_675 C(12) C(15) 2.735(8) ? . . C(13) F(2) 2.351(7) ? . . C(13) F(2) 3.554(6) ? . 2_775 C(13) C(10) 2.808(9) ? . . C(13) C(11) 2.439(9) ? . . C(13) C(15) 2.425(8) ? . . C(13) C(15) 3.595(8) ? . 2_675 C(14) C(5) 3.522(8) ? . . C(14) C(10) 2.423(9) ? . . C(14) C(11) 2.797(9) ? . . C(14) C(12) 2.358(8) ? . . C(14) C(12) 3.523(9) ? . 2_675 C(14) C(16) 2.488(8) ? . . C(14) C(17) 2.949(8) ? . . C(15) Br(2) 2.879(5) ? . . C(15) C(11) 2.423(8) ? . . C(15) C(12) 2.735(8) ? . . C(15) C(13) 2.425(8) ? . . C(15) C(13) 3.595(8) ? . 2_675 C(15) C(17) 2.497(8) ? . . C(16) N(2) 3.479(8) ? . . C(16) C(4) 3.498(9) ? . . C(16) C(10) 2.514(8) ? . . C(16) C(14) 2.488(8) ? . . C(16) C(18) 2.412(9) ? . . C(17) Br(2) 2.782(6) ? . . C(17) F(2) 3.275(6) ? . 2_675 C(17) N(1) 3.288(8) ? . 2_676 C(17) N(2) 2.577(8) ? . . C(17) C(3) 3.525(8) ? . . C(17) C(14) 2.949(8) ? . . C(17) C(15) 2.497(8) ? . . C(18) Br(2) 3.009(6) ? . . C(18) C(2) 3.413(9) ? . . C(18) C(3) 3.520(9) ? . . C(18) C(16) 2.412(9) ? . . #============================================================================== # 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 #==============================================================================