# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Yamashita, Yoshiro' _publ_contact_author_email yoshiro@echem.titech.ac.jp _publ_section_title ; Diazaboroles with quinone units: n-type semiconductors involving a three-coordinate boron atom ; loop_ _publ_author_name J.Nishida T.Fujita Y.Fujisaki S.Tokito Y.Yamashita # Attachment '- CIFcomp1a.cif' data_comp1a _database_code_depnum_ccdc_archive 'CCDC 819166' #TrackingRef '- CIFcomp1a.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H10 B F3 N2 O2 ' _chemical_formula_moiety 'C17 H10 B F3 N2 O2 ' _chemical_formula_weight 342.08 _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 5.5337(12) _cell_length_b 7.9622(19) _cell_length_c 16.321(3) _cell_angle_alpha 101.835(6) _cell_angle_beta 94.236(7) _cell_angle_gamma 93.967(6) _cell_volume 699.3(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5644 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.8 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 348.00 _exptl_absorpt_coefficient_mu 0.133 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.589 _exptl_absorpt_correction_T_max 0.980 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 6507 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.972 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 #============================================================================== # 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 3115 _reflns_number_gt 2223 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1265 _refine_ls_wR_factor_ref 0.3359 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3115 _refine_ls_number_parameters 227 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0872P)^2^+9.5949P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.63 _refine_diff_density_min -0.50 _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) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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) ; B B 0.001 0.001 ; 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 F(1) F 0.3323(8) 0.3738(5) 0.0203(2) 0.0414(11) Uani 1.00 1 d . . . F(2) F 0.2458(8) 0.0995(5) -0.0031(2) 0.0406(11) Uani 1.00 1 d . . . F(3) F -0.0327(8) 0.2699(6) 0.0296(2) 0.0433(11) Uani 1.00 1 d . . . O(1) O 1.0015(8) 0.4384(5) 0.6042(2) 0.0253(10) Uani 1.00 1 d . . . O(2) O 0.1573(8) 0.0517(5) 0.6076(3) 0.0270(10) Uani 1.00 1 d . . . N(1) N 0.6501(9) 0.3338(6) 0.4552(3) 0.0215(10) Uani 1.00 1 d . . . N(2) N 0.2945(9) 0.1717(6) 0.4565(3) 0.0218(11) Uani 1.00 1 d . . . C(1) C 0.6346(11) 0.2980(7) 0.5336(4) 0.0221(12) Uani 1.00 1 d . . . C(2) C 0.8097(11) 0.3522(7) 0.6062(3) 0.0208(12) Uani 1.00 1 d . . . C(3) C 0.7423(11) 0.2959(7) 0.6843(4) 0.0232(12) Uani 1.00 1 d . . . C(4) C 0.8999(12) 0.3429(8) 0.7569(4) 0.0258(13) Uani 1.00 1 d . . . C(5) C 0.8369(12) 0.2968(8) 0.8308(4) 0.0281(14) Uani 1.00 1 d . . . C(6) C 0.6166(13) 0.2059(8) 0.8327(4) 0.0275(13) Uani 1.00 1 d . . . C(7) C 0.4587(12) 0.1589(8) 0.7607(4) 0.0266(13) Uani 1.00 1 d . . . C(8) C 0.5196(11) 0.1999(8) 0.6859(4) 0.0244(13) Uani 1.00 1 d . . . C(9) C 0.3479(10) 0.1423(7) 0.6085(4) 0.0211(12) Uani 1.00 1 d . . . C(10) C 0.4201(11) 0.2017(7) 0.5347(3) 0.0216(12) Uani 1.00 1 d . . . C(11) C 0.3723(11) 0.2532(8) 0.3084(4) 0.0236(12) Uani 1.00 1 d . . . C(12) C 0.5407(11) 0.3236(8) 0.2623(4) 0.0250(13) Uani 1.00 1 d . . . C(13) C 0.4894(12) 0.3256(8) 0.1781(4) 0.0274(13) Uani 1.00 1 d . . . C(14) C 0.2651(11) 0.2519(7) 0.1387(4) 0.0241(13) Uani 1.00 1 d . . . C(15) C 0.0920(12) 0.1793(8) 0.1820(4) 0.0281(14) Uani 1.00 1 d . . . C(16) C 0.1467(12) 0.1792(8) 0.2662(4) 0.0266(13) Uani 1.00 1 d . . . C(17) C 0.2019(13) 0.2502(9) 0.0474(4) 0.0296(14) Uani 1.00 1 d . . . B(1) B 0.4346(12) 0.2535(8) 0.4033(4) 0.0212(13) Uani 1.00 1 d . . . H(1) H 0.7702 0.3949 0.4396 0.026 Uiso 1.00 1 c R . . H(2) H 0.1522 0.1124 0.4418 0.026 Uiso 1.00 1 c R . . H(3) H 1.0510 0.4066 0.7562 0.031 Uiso 1.00 1 c R . . H(4) H 0.9462 0.3280 0.8802 0.034 Uiso 1.00 1 c R . . H(5) H 0.5736 0.1757 0.8834 0.033 Uiso 1.00 1 c R . . H(6) H 0.3063 0.0977 0.7625 0.032 Uiso 1.00 1 c R . . H(7) H 0.6951 0.3714 0.2895 0.030 Uiso 1.00 1 c R . . H(8) H 0.6050 0.3763 0.1481 0.033 Uiso 1.00 1 c R . . H(9) H -0.0614 0.1306 0.1542 0.034 Uiso 1.00 1 c R . . H(10) H 0.0305 0.1284 0.2960 0.032 Uiso 1.00 1 c 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 F(1) 0.054(2) 0.044(2) 0.027(2) -0.012(2) 0.0006(19) 0.0175(18) F(2) 0.054(2) 0.037(2) 0.028(2) -0.001(2) 0.0026(19) 0.0014(17) F(3) 0.039(2) 0.065(3) 0.030(2) 0.005(2) 0.0012(18) 0.020(2) O(1) 0.021(2) 0.025(2) 0.028(2) -0.0071(17) -0.0024(17) 0.0077(17) O(2) 0.025(2) 0.022(2) 0.034(2) -0.0049(18) 0.0012(19) 0.0077(18) N(1) 0.023(2) 0.019(2) 0.022(2) -0.004(2) -0.0004(19) 0.0059(19) N(2) 0.022(2) 0.021(2) 0.023(2) -0.003(2) -0.0023(19) 0.0065(19) C(1) 0.019(2) 0.019(2) 0.029(3) -0.003(2) -0.002(2) 0.009(2) C(2) 0.020(2) 0.018(2) 0.025(3) -0.001(2) -0.001(2) 0.007(2) C(3) 0.026(3) 0.019(2) 0.024(3) -0.000(2) 0.001(2) 0.005(2) C(4) 0.026(3) 0.027(3) 0.024(3) -0.004(2) -0.002(2) 0.006(2) C(5) 0.029(3) 0.030(3) 0.025(3) 0.003(2) -0.003(2) 0.008(2) C(6) 0.036(3) 0.023(3) 0.026(3) 0.003(2) 0.005(2) 0.010(2) C(7) 0.027(3) 0.026(3) 0.028(3) -0.002(2) 0.005(2) 0.008(2) C(8) 0.024(3) 0.019(2) 0.031(3) 0.004(2) 0.000(2) 0.008(2) C(9) 0.017(2) 0.019(2) 0.029(3) 0.001(2) 0.002(2) 0.008(2) C(10) 0.021(2) 0.017(2) 0.027(3) -0.002(2) 0.000(2) 0.007(2) C(11) 0.024(3) 0.020(2) 0.026(3) -0.000(2) 0.000(2) 0.005(2) C(12) 0.022(3) 0.026(3) 0.027(3) -0.006(2) -0.003(2) 0.010(2) C(13) 0.023(3) 0.026(3) 0.032(3) -0.004(2) 0.002(2) 0.006(2) C(14) 0.027(3) 0.019(2) 0.025(3) -0.003(2) -0.004(2) 0.006(2) C(15) 0.024(3) 0.029(3) 0.031(3) -0.003(2) -0.002(2) 0.007(2) C(16) 0.025(3) 0.027(3) 0.029(3) -0.002(2) 0.001(2) 0.012(2) C(17) 0.033(3) 0.027(3) 0.028(3) -0.004(2) -0.002(2) 0.009(2) B(1) 0.021(3) 0.013(2) 0.028(3) -0.002(2) -0.001(2) 0.004(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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 F(1) C(17) 1.347(8) yes . . F(2) C(17) 1.357(7) yes . . F(3) C(17) 1.337(8) yes . . O(1) C(2) 1.230(7) yes . . O(2) C(9) 1.234(7) yes . . N(1) C(1) 1.374(8) yes . . N(1) B(1) 1.440(8) yes . . N(2) C(10) 1.375(7) yes . . N(2) B(1) 1.428(9) yes . . C(1) C(2) 1.446(8) yes . . C(1) C(10) 1.371(8) yes . . C(2) C(3) 1.497(9) yes . . C(3) C(4) 1.387(8) yes . . C(3) C(8) 1.410(9) yes . . C(4) C(5) 1.392(10) yes . . C(5) C(6) 1.380(9) yes . . C(6) C(7) 1.380(9) yes . . C(7) C(8) 1.386(10) yes . . C(8) C(9) 1.495(8) yes . . C(9) C(10) 1.453(9) yes . . C(11) C(12) 1.397(9) yes . . C(11) C(16) 1.409(8) yes . . C(11) B(1) 1.561(10) yes . . C(12) C(13) 1.386(9) yes . . C(13) C(14) 1.388(8) yes . . C(14) C(15) 1.394(10) yes . . C(14) C(17) 1.501(9) yes . . C(15) C(16) 1.386(9) yes . . N(1) H(1) 0.880 no . . N(2) H(2) 0.880 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(7) H(6) 0.950 no . . C(12) H(7) 0.950 no . . C(13) H(8) 0.950 no . . C(15) H(9) 0.950 no . . C(16) H(10) 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 C(1) N(1) B(1) 107.7(5) yes . . . C(10) N(2) B(1) 108.2(5) yes . . . N(1) C(1) C(2) 127.3(5) yes . . . N(1) C(1) C(10) 109.5(5) yes . . . C(2) C(1) C(10) 123.2(6) yes . . . O(1) C(2) C(1) 122.4(6) yes . . . O(1) C(2) C(3) 122.0(5) yes . . . C(1) C(2) C(3) 115.5(5) yes . . . C(2) C(3) C(4) 119.3(5) yes . . . C(2) C(3) C(8) 121.3(5) yes . . . C(4) C(3) C(8) 119.4(6) yes . . . C(3) C(4) C(5) 120.1(6) yes . . . C(4) C(5) C(6) 120.3(6) yes . . . C(5) C(6) C(7) 119.9(6) yes . . . C(6) C(7) C(8) 120.9(6) yes . . . C(3) C(8) C(7) 119.3(5) yes . . . C(3) C(8) C(9) 121.1(6) yes . . . C(7) C(8) C(9) 119.6(5) yes . . . O(2) C(9) C(8) 122.2(6) yes . . . O(2) C(9) C(10) 122.4(5) yes . . . C(8) C(9) C(10) 115.4(5) yes . . . N(2) C(10) C(1) 109.2(5) yes . . . N(2) C(10) C(9) 127.5(5) yes . . . C(1) C(10) C(9) 123.3(5) yes . . . C(12) C(11) C(16) 118.0(6) yes . . . C(12) C(11) B(1) 121.0(5) yes . . . C(16) C(11) B(1) 121.0(6) yes . . . C(11) C(12) C(13) 122.1(5) yes . . . C(12) C(13) C(14) 118.4(6) yes . . . C(13) C(14) C(15) 121.6(6) yes . . . C(13) C(14) C(17) 120.3(6) yes . . . C(15) C(14) C(17) 118.1(5) yes . . . C(14) C(15) C(16) 119.1(5) yes . . . C(11) C(16) C(15) 120.9(6) yes . . . F(1) C(17) F(2) 105.5(5) yes . . . F(1) C(17) F(3) 107.0(6) yes . . . F(1) C(17) C(14) 112.9(5) yes . . . F(2) C(17) F(3) 105.8(5) yes . . . F(2) C(17) C(14) 112.1(5) yes . . . F(3) C(17) C(14) 113.0(5) yes . . . N(1) B(1) N(2) 105.4(5) yes . . . N(1) B(1) C(11) 126.9(6) yes . . . N(2) B(1) C(11) 127.8(5) yes . . . C(1) N(1) H(1) 126.2 no . . . B(1) N(1) H(1) 126.1 no . . . C(10) N(2) H(2) 125.9 no . . . B(1) N(2) H(2) 125.9 no . . . C(3) C(4) H(3) 119.9 no . . . C(5) C(4) H(3) 119.9 no . . . C(4) C(5) H(4) 119.8 no . . . C(6) C(5) H(4) 119.9 no . . . C(5) C(6) H(5) 120.0 no . . . C(7) C(6) H(5) 120.0 no . . . C(6) C(7) H(6) 119.6 no . . . C(8) C(7) H(6) 119.6 no . . . C(11) C(12) H(7) 119.0 no . . . C(13) C(12) H(7) 119.0 no . . . C(12) C(13) H(8) 120.8 no . . . C(14) C(13) H(8) 120.8 no . . . C(14) C(15) H(9) 120.4 no . . . C(16) C(15) H(9) 120.4 no . . . C(11) C(16) H(10) 119.6 no . . . C(15) C(16) H(10) 119.6 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 C(1) N(1) B(1) N(2) 0.6(6) ? . . . . C(1) N(1) B(1) C(11) -178.1(6) ? . . . . B(1) N(1) C(1) C(2) -180.0(5) ? . . . . B(1) N(1) C(1) C(10) -0.9(6) ? . . . . C(10) N(2) B(1) N(1) -0.2(5) ? . . . . C(10) N(2) B(1) C(11) 178.5(6) ? . . . . B(1) N(2) C(10) C(1) -0.3(7) ? . . . . B(1) N(2) C(10) C(9) -179.6(6) ? . . . . N(1) C(1) C(2) O(1) -1.1(10) ? . . . . N(1) C(1) C(2) C(3) 179.1(5) ? . . . . N(1) C(1) C(10) N(2) 0.7(7) ? . . . . N(1) C(1) C(10) C(9) -179.9(4) ? . . . . C(2) C(1) C(10) N(2) 179.9(4) ? . . . . C(2) C(1) C(10) C(9) -0.8(9) ? . . . . C(10) C(1) C(2) O(1) 179.9(4) ? . . . . C(10) C(1) C(2) C(3) 0.0(7) ? . . . . O(1) C(2) C(3) C(4) 0.3(8) ? . . . . O(1) C(2) C(3) C(8) 178.8(5) ? . . . . C(1) C(2) C(3) C(4) -179.8(5) ? . . . . C(1) C(2) C(3) C(8) -1.4(8) ? . . . . C(2) C(3) C(4) C(5) 177.9(6) ? . . . . C(2) C(3) C(8) C(7) -176.4(5) ? . . . . C(2) C(3) C(8) C(9) 3.3(9) ? . . . . C(4) C(3) C(8) C(7) 2.1(9) ? . . . . C(4) C(3) C(8) C(9) -178.2(5) ? . . . . C(8) C(3) C(4) C(5) -0.6(9) ? . . . . C(3) C(4) C(5) C(6) -0.7(10) ? . . . . C(4) C(5) C(6) C(7) 0.6(10) ? . . . . C(5) C(6) C(7) C(8) 0.8(10) ? . . . . C(6) C(7) C(8) C(3) -2.2(10) ? . . . . C(6) C(7) C(8) C(9) 178.1(6) ? . . . . C(3) C(8) C(9) O(2) 176.7(6) ? . . . . C(3) C(8) C(9) C(10) -3.8(8) ? . . . . C(7) C(8) C(9) O(2) -3.6(9) ? . . . . C(7) C(8) C(9) C(10) 175.9(5) ? . . . . O(2) C(9) C(10) N(2) 1.2(10) ? . . . . O(2) C(9) C(10) C(1) -177.9(6) ? . . . . C(8) C(9) C(10) N(2) -178.3(5) ? . . . . C(8) C(9) C(10) C(1) 2.6(8) ? . . . . C(12) C(11) C(16) C(15) -1.3(9) ? . . . . C(16) C(11) C(12) C(13) 1.5(9) ? . . . . C(12) C(11) B(1) N(1) 5.6(10) ? . . . . C(12) C(11) B(1) N(2) -172.9(6) ? . . . . B(1) C(11) C(12) C(13) -179.7(6) ? . . . . C(16) C(11) B(1) N(1) -175.7(6) ? . . . . C(16) C(11) B(1) N(2) 5.8(10) ? . . . . B(1) C(11) C(16) C(15) 180.0(5) ? . . . . C(11) C(12) C(13) C(14) -1.4(9) ? . . . . C(12) C(13) C(14) C(15) 1.0(9) ? . . . . C(12) C(13) C(14) C(17) -179.7(6) ? . . . . C(13) C(14) C(15) C(16) -0.7(10) ? . . . . C(13) C(14) C(17) F(1) -22.8(9) ? . . . . C(13) C(14) C(17) F(2) 96.1(7) ? . . . . C(13) C(14) C(17) F(3) -144.4(6) ? . . . . C(15) C(14) C(17) F(1) 156.6(6) ? . . . . C(15) C(14) C(17) F(2) -84.5(7) ? . . . . C(15) C(14) C(17) F(3) 35.0(8) ? . . . . C(17) C(14) C(15) C(16) 179.9(4) ? . . . . C(14) C(15) C(16) C(11) 0.9(10) ? . . . . 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 F(1) F(1) 2.852(6) ? . 2_665 F(1) F(3) 3.586(7) ? . 2_565 F(1) C(5) 3.424(7) ? . 2_666 F(2) F(2) 3.071(6) ? . 2_555 F(2) F(2) 3.328(6) ? . 2_655 F(2) F(3) 3.025(6) ? . 2_555 F(2) C(15) 3.593(7) ? . 2_555 F(2) C(17) 3.517(8) ? . 2_555 F(3) F(1) 3.586(7) ? . 2_565 F(3) F(2) 3.025(6) ? . 2_555 F(3) C(5) 3.325(8) ? . 1_454 F(3) C(6) 3.554(7) ? . 1_454 O(1) O(2) 3.264(6) ? . 1_655 O(1) N(1) 2.909(7) ? . 2_766 O(1) N(2) 3.450(6) ? . 1_655 O(1) C(9) 3.148(7) ? . 1_655 O(1) C(10) 3.213(7) ? . 1_655 O(1) C(11) 3.470(7) ? . 2_666 O(1) C(12) 3.403(7) ? . 2_766 O(1) C(16) 3.518(7) ? . 2_666 O(1) B(1) 3.572(8) ? . 2_666 O(2) O(1) 3.264(6) ? . 1_455 O(2) N(1) 3.307(6) ? . 2_656 O(2) N(2) 2.957(6) ? . 2_556 O(2) C(1) 3.549(7) ? . 2_656 O(2) C(2) 3.174(7) ? . 1_455 O(2) C(3) 3.266(8) ? . 1_455 O(2) C(4) 3.463(7) ? . 1_455 O(2) C(16) 3.476(8) ? . 2_556 O(2) B(1) 3.417(8) ? . 2_656 N(1) O(1) 2.909(7) ? . 2_766 N(1) O(2) 3.307(6) ? . 2_656 N(1) N(1) 3.358(7) ? . 2_666 N(1) C(1) 3.402(8) ? . 2_666 N(2) O(1) 3.450(6) ? . 1_455 N(2) O(2) 2.957(6) ? . 2_556 N(2) C(9) 3.347(8) ? . 2_656 N(2) C(10) 3.485(8) ? . 2_656 C(1) O(2) 3.549(7) ? . 2_656 C(1) N(1) 3.402(8) ? . 2_666 C(1) B(1) 3.564(8) ? . 2_666 C(2) O(2) 3.174(7) ? . 1_655 C(2) C(9) 3.516(8) ? . 1_655 C(2) C(11) 3.417(8) ? . 2_666 C(2) B(1) 3.531(9) ? . 2_666 C(3) O(2) 3.266(8) ? . 1_655 C(3) C(12) 3.488(9) ? . 2_666 C(4) O(2) 3.463(7) ? . 1_655 C(4) C(7) 3.514(9) ? . 1_655 C(4) C(13) 3.565(9) ? . 2_666 C(4) C(14) 3.540(8) ? . 2_666 C(5) F(1) 3.424(7) ? . 2_666 C(5) F(3) 3.325(8) ? . 1_656 C(6) F(3) 3.554(7) ? . 1_656 C(6) C(15) 3.536(9) ? . 2_656 C(6) C(16) 3.544(9) ? . 2_656 C(7) C(4) 3.514(9) ? . 1_455 C(7) C(11) 3.461(9) ? . 2_656 C(7) C(16) 3.560(9) ? . 2_656 C(9) O(1) 3.148(7) ? . 1_455 C(9) N(2) 3.347(8) ? . 2_656 C(9) C(2) 3.516(8) ? . 1_455 C(9) C(10) 3.593(8) ? . 2_656 C(9) B(1) 3.425(9) ? . 2_656 C(10) O(1) 3.213(7) ? . 1_455 C(10) N(2) 3.485(8) ? . 2_656 C(10) C(9) 3.593(8) ? . 2_656 C(10) C(10) 3.380(8) ? . 2_656 C(11) O(1) 3.470(7) ? . 2_666 C(11) C(2) 3.417(8) ? . 2_666 C(11) C(7) 3.461(9) ? . 2_656 C(12) O(1) 3.403(7) ? . 2_766 C(12) C(3) 3.488(9) ? . 2_666 C(12) C(15) 3.578(9) ? . 1_655 C(13) C(4) 3.565(9) ? . 2_666 C(14) C(4) 3.540(8) ? . 2_666 C(15) F(2) 3.593(7) ? . 2_555 C(15) C(6) 3.536(9) ? . 2_656 C(15) C(12) 3.578(9) ? . 1_455 C(16) O(1) 3.518(7) ? . 2_666 C(16) O(2) 3.476(8) ? . 2_556 C(16) C(6) 3.544(9) ? . 2_656 C(16) C(7) 3.560(9) ? . 2_656 C(17) F(2) 3.517(8) ? . 2_555 B(1) O(1) 3.572(8) ? . 2_666 B(1) O(2) 3.417(8) ? . 2_656 B(1) C(1) 3.564(8) ? . 2_666 B(1) C(2) 3.531(9) ? . 2_666 B(1) C(9) 3.425(9) ? . 2_656 F(1) H(4) 2.958 ? . 1_454 F(1) H(4) 3.153 ? . 2_666 F(1) H(5) 2.924 ? . 1_554 F(1) H(5) 3.595 ? . 2_666 F(2) H(4) 3.325 ? . 1_454 F(2) H(5) 2.810 ? . 1_554 F(2) H(5) 3.375 ? . 2_656 F(2) H(9) 2.828 ? . 2_555 F(3) H(4) 2.569 ? . 1_454 F(3) H(4) 3.224 ? . 2_666 F(3) H(5) 3.046 ? . 1_454 F(3) H(8) 2.935 ? . 1_455 O(1) H(1) 2.040 ? . 2_766 O(1) H(2) 3.502 ? . 1_655 O(1) H(7) 2.502 ? . 2_766 O(1) H(10) 3.522 ? . 2_666 O(2) H(1) 3.539 ? . 2_656 O(2) H(2) 2.085 ? . 2_556 O(2) H(3) 3.441 ? . 1_455 O(2) H(10) 2.564 ? . 2_556 N(1) H(1) 3.575 ? . 2_666 N(1) H(2) 3.389 ? . 1_655 N(2) H(1) 3.528 ? . 1_455 N(2) H(1) 3.573 ? . 2_666 C(1) H(1) 3.413 ? . 2_666 C(1) H(2) 3.598 ? . 1_655 C(2) H(1) 3.201 ? . 2_766 C(2) H(7) 3.491 ? . 2_766 C(3) H(2) 3.583 ? . 2_656 C(4) H(6) 3.087 ? . 1_655 C(4) H(7) 3.320 ? . 2_766 C(4) H(8) 3.466 ? . 2_766 C(5) H(6) 3.282 ? . 1_655 C(6) H(8) 3.586 ? . 2_666 C(7) H(3) 3.104 ? . 1_455 C(7) H(10) 3.365 ? . 2_556 C(8) H(2) 3.589 ? . 2_656 C(8) H(3) 3.317 ? . 1_455 C(9) H(2) 3.264 ? . 2_556 C(9) H(2) 3.587 ? . 2_656 C(9) H(3) 3.452 ? . 1_455 C(9) H(10) 3.564 ? . 2_556 C(10) H(1) 3.403 ? . 2_666 C(11) H(6) 3.461 ? . 2_656 C(12) H(3) 3.083 ? . 2_766 C(12) H(6) 3.467 ? . 2_656 C(12) H(9) 3.202 ? . 1_655 C(12) H(10) 3.283 ? . 1_655 C(13) H(3) 3.174 ? . 2_766 C(13) H(9) 3.029 ? . 1_655 C(14) H(3) 3.548 ? . 2_666 C(14) H(5) 3.533 ? . 2_656 C(15) H(3) 3.410 ? . 2_666 C(15) H(5) 3.511 ? . 2_656 C(15) H(6) 3.314 ? . 2_556 C(15) H(7) 3.190 ? . 1_455 C(15) H(8) 3.279 ? . 1_455 C(16) H(6) 3.162 ? . 2_556 C(16) H(7) 3.027 ? . 1_455 C(17) H(4) 3.175 ? . 1_454 C(17) H(4) 3.499 ? . 2_666 C(17) H(5) 3.476 ? . 1_554 H(1) O(1) 2.040 ? . 2_766 H(1) O(2) 3.539 ? . 2_656 H(1) N(1) 3.575 ? . 2_666 H(1) N(2) 3.528 ? . 1_655 H(1) N(2) 3.573 ? . 2_666 H(1) C(1) 3.413 ? . 2_666 H(1) C(2) 3.201 ? . 2_766 H(1) C(10) 3.403 ? . 2_666 H(1) H(1) 3.236 ? . 2_766 H(1) H(2) 3.195 ? . 1_655 H(1) H(10) 3.310 ? . 1_655 H(2) O(1) 3.502 ? . 1_455 H(2) O(2) 2.085 ? . 2_556 H(2) N(1) 3.389 ? . 1_455 H(2) C(1) 3.598 ? . 1_455 H(2) C(3) 3.583 ? . 2_656 H(2) C(8) 3.589 ? . 2_656 H(2) C(9) 3.264 ? . 2_556 H(2) C(9) 3.587 ? . 2_656 H(2) H(1) 3.195 ? . 1_455 H(2) H(2) 3.333 ? . 2_556 H(3) O(2) 3.441 ? . 1_655 H(3) C(7) 3.104 ? . 1_655 H(3) C(8) 3.317 ? . 1_655 H(3) C(9) 3.452 ? . 1_655 H(3) C(12) 3.083 ? . 2_766 H(3) C(13) 3.174 ? . 2_766 H(3) C(14) 3.548 ? . 2_666 H(3) C(15) 3.410 ? . 2_666 H(3) H(6) 2.936 ? . 1_655 H(3) H(7) 2.450 ? . 2_766 H(3) H(8) 2.655 ? . 2_766 H(4) F(1) 2.958 ? . 1_656 H(4) F(1) 3.153 ? . 2_666 H(4) F(2) 3.325 ? . 1_656 H(4) F(3) 2.569 ? . 1_656 H(4) F(3) 3.224 ? . 2_666 H(4) C(17) 3.175 ? . 1_656 H(4) C(17) 3.499 ? . 2_666 H(4) H(6) 3.263 ? . 1_655 H(4) H(8) 3.425 ? . 2_766 H(5) F(1) 2.924 ? . 1_556 H(5) F(1) 3.595 ? . 2_666 H(5) F(2) 2.810 ? . 1_556 H(5) F(2) 3.375 ? . 2_656 H(5) F(3) 3.046 ? . 1_656 H(5) C(14) 3.533 ? . 2_656 H(5) C(15) 3.511 ? . 2_656 H(5) C(17) 3.476 ? . 1_556 H(5) H(9) 3.540 ? . 2_556 H(6) C(4) 3.087 ? . 1_455 H(6) C(5) 3.282 ? . 1_455 H(6) C(11) 3.461 ? . 2_656 H(6) C(12) 3.467 ? . 2_656 H(6) C(15) 3.314 ? . 2_556 H(6) C(16) 3.162 ? . 2_556 H(6) H(3) 2.936 ? . 1_455 H(6) H(4) 3.263 ? . 1_455 H(6) H(9) 2.816 ? . 2_556 H(6) H(10) 2.489 ? . 2_556 H(7) O(1) 2.502 ? . 2_766 H(7) C(2) 3.491 ? . 2_766 H(7) C(4) 3.320 ? . 2_766 H(7) C(15) 3.190 ? . 1_655 H(7) C(16) 3.027 ? . 1_655 H(7) H(3) 2.450 ? . 2_766 H(7) H(9) 3.071 ? . 1_655 H(7) H(10) 2.784 ? . 1_655 H(8) F(3) 2.935 ? . 1_655 H(8) C(4) 3.466 ? . 2_766 H(8) C(6) 3.586 ? . 2_666 H(8) C(15) 3.279 ? . 1_655 H(8) H(3) 2.655 ? . 2_766 H(8) H(4) 3.425 ? . 2_766 H(8) H(9) 2.793 ? . 1_655 H(9) F(2) 2.828 ? . 2_555 H(9) C(12) 3.202 ? . 1_455 H(9) C(13) 3.029 ? . 1_455 H(9) H(5) 3.540 ? . 2_556 H(9) H(6) 2.816 ? . 2_556 H(9) H(7) 3.071 ? . 1_455 H(9) H(8) 2.793 ? . 1_455 H(10) O(1) 3.522 ? . 2_666 H(10) O(2) 2.564 ? . 2_556 H(10) C(7) 3.365 ? . 2_556 H(10) C(9) 3.564 ? . 2_556 H(10) C(12) 3.283 ? . 1_455 H(10) H(1) 3.310 ? . 1_455 H(10) H(6) 2.489 ? . 2_556 H(10) H(7) 2.784 ? . 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 #==============================================================================