Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2005 data_General _journal_name_full Chem.Commun. #============================================================================== _journal_coden_Cambridge 0182 _audit_creation_date 2004-07-08 _audit_creation_method 'by CrystalStructure 3.6.0' _audit_update_record ? # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Masahito Ochiai' _publ_contact_author_address ; Faculty of Pharmaceutical Sciences University of Tokushima 1-78 Stomachi Tokushima 770-8505 JAPAN ; _publ_contact_author_email MOCHIAI@PH.TOKUSHIMA-U.AC.JP #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2004). CrystalStructure 3.6.0. Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; loop_ _publ_author_name 'Masahito Ochiai' 'Norihiro Tada' #============================================================================== data_nta001 _database_code_depnum_ccdc_archive 'CCDC 275861' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H22 B F4 N S2 ' _chemical_formula_moiety 'C17 H22 B F4 N S2 ' _chemical_formula_weight 391.29 _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 9.556(3) _cell_length_b 9.578(3) _cell_length_c 11.187(4) _cell_angle_alpha 88.22(3) _cell_angle_beta 110.16(3) _cell_angle_gamma 109.98(3) _cell_volume 899.0(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7350 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 408.00 _exptl_absorpt_coefficient_mu 0.335 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 8746 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.9876 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.9876 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement 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 8746 _reflns_number_gt 5832 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.1700 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8746 _refine_ls_number_parameters 248 _refine_ls_goodness_of_fit_ref 1.295 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.27 _refine_diff_density_min -1.91 _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) ; B B 0.001 0.001 ; 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) ; S S 0.125 0.123 ; 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 S(1) S 0.59072(8) 0.31444(7) 0.60704(7) 0.0195(2) Uani 1.00 1 d . . . S(2) S 0.31870(7) 0.01652(7) 0.60459(7) 0.0189(2) Uani 1.00 1 d . . . F(1) F 0.7899(2) -0.3801(2) 0.6432(2) 0.0380(5) Uani 1.00 1 d . . . F(2) F 0.9686(2) -0.1667(2) 0.6153(2) 0.0376(5) Uani 1.00 1 d . . . F(3) F 0.7322(2) -0.2803(2) 0.4534(2) 0.0326(5) Uani 1.00 1 d . . . F(4) F 0.9207(2) -0.3876(2) 0.5113(2) 0.0349(5) Uani 1.00 1 d . . . N(1) N 0.6217(2) 0.0691(2) 0.6804(2) 0.0170(5) Uani 1.00 1 d . . . C(1) C 0.6325(3) -0.1859(3) 0.7411(3) 0.0207(7) Uani 1.00 1 d . . . C(2) C 0.5385(3) -0.3313(3) 0.7466(3) 0.0223(7) Uani 1.00 1 d . . . C(3) C 0.3739(3) -0.3752(3) 0.7096(3) 0.0216(7) Uani 1.00 1 d . . . C(4) C 0.2974(3) -0.2744(3) 0.6663(3) 0.0208(6) Uani 1.00 1 d . . . C(5) C 0.3897(3) -0.1281(3) 0.6609(3) 0.0197(6) Uani 1.00 1 d . . . C(6) C 0.5110(3) 0.1327(3) 0.6309(3) 0.0202(7) Uani 1.00 1 d . . . C(7) C 0.7775(3) 0.3009(3) 0.6645(3) 0.0196(6) Uani 1.00 1 d . . . C(8) C 0.7789(3) 0.1659(3) 0.7018(3) 0.0182(6) Uani 1.00 1 d . . . C(9) C 0.5563(3) -0.0842(3) 0.6994(3) 0.0175(6) Uani 1.00 1 d . . . C(10) C 0.9171(3) 0.1153(3) 0.7609(3) 0.0204(7) Uani 1.00 1 d . . . C(11) C 1.0807(3) 0.2349(3) 0.7860(3) 0.0197(6) Uani 1.00 1 d . . . C(12) C 1.2089(3) 0.1718(3) 0.8599(3) 0.0229(7) Uani 1.00 1 d . . . C(13) C 1.3793(3) 0.2756(3) 0.8858(3) 0.0216(7) Uani 1.00 1 d . . . C(14) C 1.5000(3) 0.2012(3) 0.9535(3) 0.0227(7) Uani 1.00 1 d . . . C(15) C 1.6726(3) 0.2974(3) 0.9810(3) 0.0234(7) Uani 1.00 1 d . . . C(16) C 1.7869(3) 0.2126(3) 1.0375(3) 0.0265(7) Uani 1.00 1 d . . . C(17) C 1.9600(3) 0.3054(4) 1.0635(4) 0.0373(9) Uani 1.00 1 d . . . B(1) B 0.8534(3) -0.3023(3) 0.5559(3) 0.0201(7) Uani 1.00 1 d . . . H(1) H 0.7386 -0.1591 0.7592 0.026 Uiso 1.00 1 c R . . H(2) H 0.5958 -0.3997 0.7747 0.028 Uiso 1.00 1 c R . . H(22) H 1.9818 0.3438 0.9978 0.047 Uiso 1.00 1 c R . . H(19) H 1.7595 0.1246 0.9798 0.034 Uiso 1.00 1 c R . . H(18) H 1.7711 0.1743 1.1156 0.034 Uiso 1.00 1 c R . . H(16) H 1.6888 0.3313 0.9008 0.029 Uiso 1.00 1 c R . . H(17) H 1.6999 0.3853 1.0366 0.029 Uiso 1.00 1 c R . . H(14) H 1.4840 0.1663 1.0337 0.029 Uiso 1.00 1 c R . . H(15) H 1.4802 0.1135 0.9020 0.029 Uiso 1.00 1 c R . . H(12) H 1.3969 0.3093 0.8084 0.026 Uiso 1.00 1 c R . . H(13) H 1.3984 0.3637 0.9389 0.026 Uiso 1.00 1 c R . . H(10) H 1.1905 0.1452 0.9372 0.029 Uiso 1.00 1 c R . . H(11) H 1.1937 0.0796 0.8170 0.029 Uiso 1.00 1 c R . . H(8) H 1.0866 0.3197 0.8310 0.024 Uiso 1.00 1 c R . . H(9) H 1.0964 0.2627 0.7097 0.024 Uiso 1.00 1 c R . . H(5) H 0.8653 0.3774 0.6681 0.024 Uiso 1.00 1 c R . . H(6) H 0.9020 0.0335 0.7100 0.026 Uiso 1.00 1 c R . . H(7) H 0.9074 0.0797 0.8383 0.025 Uiso 1.00 1 c R . . H(3) H 0.3150 -0.4694 0.7147 0.025 Uiso 1.00 1 c R . . H(4) H 0.1886 -0.3089 0.6400 0.025 Uiso 1.00 1 c R . . H(20) H 2.0335 0.2427 1.0952 0.047 Uiso 1.00 1 c R . . H(21) H 1.9938 0.3848 1.1276 0.047 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 S(1) 0.0199(3) 0.0175(3) 0.0239(4) 0.0098(3) 0.0083(3) 0.0056(3) S(2) 0.0156(3) 0.0199(3) 0.0237(4) 0.0090(3) 0.0073(3) 0.0042(3) F(1) 0.047(1) 0.033(1) 0.040(1) 0.0155(9) 0.0223(9) 0.0143(9) F(2) 0.0301(9) 0.0202(8) 0.049(1) 0.0024(7) 0.0041(8) -0.0052(8) F(3) 0.0293(9) 0.0331(9) 0.040(1) 0.0206(8) 0.0085(8) 0.0104(8) F(4) 0.0252(8) 0.040(1) 0.041(1) 0.0205(8) 0.0035(8) -0.0068(9) N(1) 0.016(1) 0.015(1) 0.023(1) 0.0070(9) 0.0093(9) 0.0039(9) C(1) 0.018(1) 0.018(1) 0.028(1) 0.007(1) 0.010(1) 0.003(1) C(2) 0.023(1) 0.020(1) 0.027(2) 0.011(1) 0.010(1) 0.006(1) C(3) 0.021(1) 0.018(1) 0.023(1) 0.004(1) 0.006(1) 0.003(1) C(4) 0.019(1) 0.021(1) 0.022(1) 0.007(1) 0.008(1) 0.002(1) C(5) 0.019(1) 0.020(1) 0.024(1) 0.009(1) 0.010(1) 0.001(1) C(6) 0.024(1) 0.020(1) 0.023(1) 0.012(1) 0.012(1) 0.004(1) C(7) 0.017(1) 0.021(1) 0.021(1) 0.009(1) 0.006(1) 0.004(1) C(8) 0.019(1) 0.020(1) 0.019(1) 0.007(1) 0.011(1) 0.005(1) C(9) 0.016(1) 0.015(1) 0.021(1) 0.004(1) 0.007(1) 0.001(1) C(10) 0.020(1) 0.018(1) 0.025(1) 0.009(1) 0.009(1) 0.004(1) C(11) 0.017(1) 0.019(1) 0.025(1) 0.006(1) 0.009(1) 0.003(1) C(12) 0.022(1) 0.022(1) 0.029(2) 0.010(1) 0.012(1) 0.007(1) C(13) 0.017(1) 0.020(1) 0.028(1) 0.009(1) 0.007(1) 0.003(1) C(14) 0.022(1) 0.020(1) 0.031(2) 0.010(1) 0.013(1) 0.006(1) C(15) 0.020(1) 0.023(1) 0.031(2) 0.009(1) 0.012(1) 0.006(1) C(16) 0.023(1) 0.031(2) 0.033(2) 0.014(1) 0.014(1) 0.008(1) C(17) 0.025(1) 0.048(2) 0.044(2) 0.017(1) 0.014(1) 0.004(2) B(1) 0.019(1) 0.019(1) 0.020(2) 0.009(1) 0.003(1) 0.004(1) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.6.0' _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 S(1) C(6) 1.699(3) ? . . S(1) C(7) 1.726(3) ? . . S(2) C(5) 1.752(3) ? . . S(2) C(6) 1.718(3) ? . . F(1) B(1) 1.389(4) ? . . F(2) B(1) 1.383(3) ? . . F(3) B(1) 1.392(3) ? . . F(4) B(1) 1.391(5) ? . . N(1) C(6) 1.347(4) ? . . N(1) C(8) 1.410(3) ? . . N(1) C(9) 1.427(3) ? . . C(1) C(2) 1.389(3) ? . . C(1) C(9) 1.386(4) ? . . C(2) C(3) 1.391(4) ? . . C(3) C(4) 1.382(4) ? . . C(4) C(5) 1.390(3) ? . . C(5) C(9) 1.407(4) ? . . C(7) C(8) 1.349(4) ? . . C(8) C(10) 1.494(4) ? . . C(10) C(11) 1.527(3) ? . . C(11) C(12) 1.525(4) ? . . C(12) C(13) 1.520(3) ? . . C(13) C(14) 1.529(4) ? . . C(14) C(15) 1.515(4) ? . . C(15) C(16) 1.533(5) ? . . C(16) C(17) 1.513(4) ? . . C(1) H(1) 0.9046 ? . . C(2) H(2) 0.9694 ? . . C(3) H(3) 0.8980 ? . . C(4) H(4) 0.9153 ? . . C(7) H(5) 0.8949 ? . . C(10) H(6) 0.9233 ? . . C(10) H(7) 0.9429 ? . . C(11) H(8) 0.9443 ? . . C(11) H(9) 0.9315 ? . . C(12) H(10) 0.9506 ? . . C(12) H(11) 0.9605 ? . . C(13) H(12) 0.9631 ? . . C(13) H(13) 0.9744 ? . . C(14) H(14) 0.9902 ? . . C(14) H(15) 0.9585 ? . . C(15) H(16) 0.9889 ? . . C(15) H(17) 0.9676 ? . . C(16) H(19) 0.9812 ? . . C(16) H(18) 0.9763 ? . . C(17) H(22) 0.8692 ? . . C(17) H(20) 1.0408 ? . . C(17) H(21) 0.9500 ? . . 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 S(1) C(6) S(2) 132.6(2) ? . . . S(1) C(6) N(1) 112.8(2) ? . . . C(7) S(1) C(6) 89.3(1) ? . . . S(1) C(7) C(8) 114.4(2) ? . . . C(6) S(2) C(5) 89.2(1) ? . . . S(2) C(5) C(4) 126.1(2) ? . . . S(2) C(5) C(9) 113.1(2) ? . . . S(2) C(6) N(1) 114.7(2) ? . . . F(1) B(1) F(2) 109.6(2) ? . . . F(1) B(1) F(3) 109.3(2) ? . . . F(1) B(1) F(4) 108.3(3) ? . . . F(2) B(1) F(3) 110.4(2) ? . . . F(2) B(1) F(4) 110.0(2) ? . . . F(3) B(1) F(4) 109.1(2) ? . . . C(8) N(1) C(6) 114.0(2) ? . . . C(9) N(1) C(6) 113.4(2) ? . . . N(1) C(8) C(7) 109.5(2) ? . . . C(9) N(1) C(8) 132.6(2) ? . . . N(1) C(8) C(10) 121.1(2) ? . . . N(1) C(9) C(5) 109.6(2) ? . . . N(1) C(9) C(1) 129.2(2) ? . . . C(9) C(1) C(2) 117.4(2) ? . . . C(1) C(2) C(3) 121.8(3) ? . . . C(1) C(9) C(5) 121.0(2) ? . . . C(2) C(3) C(4) 120.9(2) ? . . . C(3) C(4) C(5) 118.1(3) ? . . . C(4) C(5) C(9) 120.7(3) ? . . . C(7) C(8) C(10) 129.4(2) ? . . . C(8) C(10) C(11) 115.2(2) ? . . . C(10) C(11) C(12) 109.0(2) ? . . . C(11) C(12) C(13) 115.2(2) ? . . . C(12) C(13) C(14) 112.0(2) ? . . . C(13) C(14) C(15) 115.0(2) ? . . . C(14) C(15) C(16) 112.7(2) ? . . . C(15) C(16) C(17) 113.8(3) ? . . . S(1) C(7) H(5) 122.1836 ? . . . H(1) C(1) C(2) 121.7583 ? . . . C(1) C(2) H(2) 115.0568 ? . . . H(1) C(1) C(9) 120.7130 ? . . . H(2) C(2) C(3) 123.1215 ? . . . C(2) C(3) H(3) 120.6574 ? . . . C(3) C(4) H(4) 117.9148 ? . . . H(3) C(3) C(4) 118.4532 ? . . . H(4) C(4) C(5) 123.9178 ? . . . H(5) C(7) C(8) 123.4195 ? . . . C(8) C(10) H(6) 108.0385 ? . . . C(8) C(10) H(7) 104.8421 ? . . . H(6) C(10) C(11) 111.3624 ? . . . H(7) C(10) C(11) 110.4948 ? . . . C(10) C(11) H(8) 108.3122 ? . . . C(10) C(11) H(9) 111.3114 ? . . . H(7) C(10) H(6) 106.3084 ? . . . C(11) C(12) H(11) 111.1948 ? . . . H(8) C(11) C(12) 112.4833 ? . . . H(9) C(11) C(12) 107.3169 ? . . . C(11) C(12) H(10) 105.5138 ? . . . H(9) C(11) H(8) 108.4229 ? . . . H(11) C(12) C(13) 108.0059 ? . . . H(10) C(12) C(13) 111.5240 ? . . . C(12) C(13) H(12) 112.1899 ? . . . C(12) C(13) H(13) 107.6971 ? . . . H(11) C(12) H(10) 104.8986 ? . . . H(12) C(13) C(14) 107.8381 ? . . . H(13) C(13) C(14) 109.8409 ? . . . C(13) C(14) H(14) 108.9378 ? . . . C(13) C(14) H(15) 109.9314 ? . . . H(13) C(13) H(12) 107.1443 ? . . . H(14) C(14) C(15) 110.2546 ? . . . H(15) C(14) C(15) 106.2717 ? . . . C(14) C(15) H(16) 110.2058 ? . . . C(14) C(15) H(17) 109.3274 ? . . . H(15) C(14) H(14) 106.0171 ? . . . H(16) C(15) C(16) 105.6451 ? . . . H(17) C(15) C(16) 111.2777 ? . . . C(15) C(16) H(19) 110.6726 ? . . . C(15) C(16) H(18) 107.7211 ? . . . H(17) C(15) H(16) 107.4584 ? . . . H(19) C(16) C(17) 107.4634 ? . . . H(18) C(16) C(17) 111.0325 ? . . . C(16) C(17) H(22) 115.5771 ? . . . C(16) C(17) H(20) 111.9969 ? . . . C(16) C(17) H(21) 109.3989 ? . . . H(18) C(16) H(19) 105.8663 ? . . . H(20) C(17) H(22) 103.4710 ? . . . H(21) C(17) H(22) 107.8175 ? . . . H(21) C(17) H(20) 108.2009 ? . . . 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(7) S(1) C(6) S(2) -179.6(2) ? . . . . C(7) S(1) C(6) N(1) 0.5(2) ? . . . . C(6) S(1) C(7) C(8) -1.1(2) ? . . . . C(6) S(2) C(5) C(4) -177.6(3) ? . . . . C(6) S(2) C(5) C(9) 0.8(2) ? . . . . C(5) S(2) C(6) S(1) 179.2(2) ? . . . . C(5) S(2) C(6) N(1) -0.9(2) ? . . . . C(8) N(1) C(6) S(1) 0.1(3) ? . . . . C(8) N(1) C(6) S(2) -179.8(2) ? . . . . C(9) N(1) C(6) S(1) -179.2(2) ? . . . . C(9) N(1) C(6) S(2) 0.9(3) ? . . . . C(6) N(1) C(8) C(7) -0.9(4) ? . . . . C(6) N(1) C(8) C(10) 177.7(3) ? . . . . C(9) N(1) C(8) C(7) 178.3(3) ? . . . . C(9) N(1) C(8) C(10) -3.2(5) ? . . . . C(6) N(1) C(9) C(1) 175.9(3) ? . . . . C(6) N(1) C(9) C(5) -0.2(4) ? . . . . C(8) N(1) C(9) C(1) -3.2(5) ? . . . . C(8) N(1) C(9) C(5) -179.4(3) ? . . . . C(9) C(1) C(2) C(3) 1.2(5) ? . . . . C(2) C(1) C(9) N(1) -177.6(3) ? . . . . C(2) C(1) C(9) C(5) -1.8(5) ? . . . . C(1) C(2) C(3) C(4) -0.3(5) ? . . . . C(2) C(3) C(4) C(5) -0.1(4) ? . . . . C(3) C(4) C(5) S(2) 177.8(2) ? . . . . C(3) C(4) C(5) C(9) -0.4(5) ? . . . . S(2) C(5) C(9) N(1) -0.5(3) ? . . . . S(2) C(5) C(9) C(1) -177.0(3) ? . . . . C(4) C(5) C(9) N(1) 178.0(3) ? . . . . C(4) C(5) C(9) C(1) 1.4(5) ? . . . . S(1) C(7) C(8) N(1) 1.3(4) ? . . . . S(1) C(7) C(8) C(10) -177.1(3) ? . . . . N(1) C(8) C(10) C(11) -176.3(3) ? . . . . C(7) C(8) C(10) C(11) 1.9(5) ? . . . . C(8) C(10) C(11) C(12) 173.5(3) ? . . . . C(10) C(11) C(12) C(13) 176.8(3) ? . . . . C(11) C(12) C(13) C(14) -176.8(3) ? . . . . C(12) C(13) C(14) C(15) 179.2(3) ? . . . . C(13) C(14) C(15) C(16) -174.7(3) ? . . . . C(14) C(15) C(16) C(17) 178.9(3) ? . . . . 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 S(1) S(2) 3.1285(8) ? . . S(1) F(1) 2.844(2) ? . 56501 S(1) F(3) 2.823(2) ? . 65602 S(1) N(1) 2.544(2) ? . . S(1) C(8) 2.593(3) ? . . S(2) F(2) 3.247(2) ? . 45501 S(2) F(3) 2.750(2) ? . 65602 S(2) N(1) 2.588(2) ? . . S(2) N(1) 3.590(3) ? . 65602 S(2) C(4) 2.805(3) ? . . S(2) C(8) 3.568(3) ? . 65602 S(2) C(9) 2.643(3) ? . . F(1) S(1) 2.844(2) ? . 54501 F(1) F(2) 2.265(2) ? . . F(1) F(3) 2.269(3) ? . . F(1) F(4) 2.254(3) ? . . F(1) C(1) 3.177(4) ? . . F(1) C(2) 3.169(4) ? . . F(1) C(7) 3.023(3) ? . 54501 F(2) S(2) 3.247(2) ? . 65501 F(2) F(3) 2.279(2) ? . . F(2) F(4) 2.272(3) ? . . F(2) C(4) 3.494(4) ? . 65501 F(2) C(10) 3.453(4) ? . . F(3) S(1) 2.823(2) ? . 65602 F(3) S(2) 2.750(2) ? . 65602 F(3) F(4) 2.267(3) ? . . F(3) C(3) 3.472(3) ? . 64602 F(3) C(6) 2.990(4) ? . 65602 F(3) C(13) 3.574(4) ? . 75602 F(4) F(4) 3.086(3) ? . 74602 F(4) C(3) 3.222(3) ? . 64602 F(4) C(4) 3.208(3) ? . 65501 F(4) C(4) 3.421(3) ? . 64602 F(4) C(7) 3.495(3) ? . 54501 F(4) C(11) 3.589(4) ? . 75602 N(1) S(2) 3.590(3) ? . 65602 N(1) C(1) 2.541(4) ? . . N(1) C(5) 2.316(3) ? . . N(1) C(7) 2.253(3) ? . . N(1) C(10) 2.528(3) ? . . C(1) C(3) 2.429(3) ? . . C(1) C(4) 2.832(4) ? . . C(1) C(5) 2.431(4) ? . . C(1) C(8) 3.258(4) ? . . C(1) C(10) 3.167(3) ? . . C(2) C(4) 2.412(4) ? . . C(2) C(5) 2.751(4) ? . . C(2) C(9) 2.371(4) ? . . C(3) F(3) 3.472(3) ? . 64602 C(3) F(4) 3.222(3) ? . 64602 C(3) C(5) 2.377(4) ? . . C(3) C(9) 2.760(3) ? . . C(4) F(2) 3.494(4) ? . 45501 C(4) F(4) 3.208(3) ? . 45501 C(4) F(4) 3.421(3) ? . 64602 C(4) C(7) 3.518(4) ? . 65602 C(4) C(9) 2.431(3) ? . . C(5) C(6) 2.436(4) ? . . C(6) F(3) 2.990(4) ? . 65602 C(6) C(7) 2.408(4) ? . . C(6) C(8) 2.312(4) ? . . C(6) C(9) 2.319(4) ? . . C(6) C(9) 3.543(4) ? . 65602 C(7) F(1) 3.023(3) ? . 56501 C(7) F(4) 3.495(3) ? . 56501 C(7) C(4) 3.518(4) ? . 65602 C(7) C(10) 2.571(4) ? . . C(7) C(11) 3.021(4) ? . . C(8) S(2) 3.568(3) ? . 65602 C(8) C(9) 2.597(3) ? . . C(8) C(11) 2.551(4) ? . . C(9) C(6) 3.543(4) ? . 65602 C(9) C(10) 3.155(3) ? . . C(10) C(12) 2.484(4) ? . . C(11) F(4) 3.589(4) ? . 75602 C(11) C(13) 2.571(4) ? . . C(12) C(14) 2.528(4) ? . . C(13) F(3) 3.574(4) ? . 75602 C(13) C(15) 2.568(4) ? . . C(14) C(16) 2.538(4) ? . . C(15) C(17) 2.552(4) ? . . S(1) H(2) 3.3442 ? . 56501 S(1) H(16) 3.0839 ? . 45501 S(1) H(12) 3.3635 ? . 45501 S(1) H(5) 2.3292 ? . . S(2) H(15) 3.1609 ? . 45501 S(2) H(12) 3.3784 ? . 45501 S(2) H(11) 3.1589 ? . 45501 S(2) H(6) 3.3707 ? . 65602 S(2) H(4) 3.0056 ? . . F(1) H(1) 2.7794 ? . . F(1) H(2) 2.6962 ? . . F(1) H(5) 2.6380 ? . 54501 F(2) H(1) 3.1595 ? . . F(2) H(11) 2.9671 ? . . F(2) H(9) 3.5657 ? . 75602 F(2) H(6) 2.5749 ? . . F(2) H(4) 2.8077 ? . 65501 F(3) H(12) 2.7396 ? . 75602 F(3) H(9) 2.8099 ? . 75602 F(3) H(3) 2.9065 ? . 64602 F(4) H(9) 2.6918 ? . 75602 F(4) H(5) 2.8284 ? . 54501 F(4) H(5) 3.3019 ? . 75602 F(4) H(3) 2.7435 ? . 64602 F(4) H(4) 2.3246 ? . 65501 F(4) H(4) 3.0689 ? . 64602 N(1) H(1) 2.7698 ? . . N(1) H(19) 3.1350 ? . 45501 N(1) H(16) 3.3161 ? . 45501 N(1) H(15) 3.3064 ? . 45501 N(1) H(5) 3.1069 ? . . N(1) H(6) 2.7210 ? . . N(1) H(7) 2.6610 ? . . C(1) H(2) 2.0023 ? . . C(1) H(6) 2.8361 ? . . C(1) H(7) 2.8618 ? . . C(1) H(3) 3.2361 ? . . C(2) H(1) 2.0175 ? . . C(2) H(12) 3.3865 ? . 44501 C(2) H(3) 2.0036 ? . . C(2) H(4) 3.2218 ? . . C(3) H(1) 3.2479 ? . . C(3) H(2) 2.0850 ? . . C(3) H(12) 3.2375 ? . 44501 C(3) H(13) 3.5322 ? . 44501 C(3) H(9) 3.5747 ? . 44501 C(3) H(4) 1.9829 ? . . C(4) H(2) 3.3024 ? . . C(4) H(5) 3.5433 ? . 65602 C(4) H(3) 1.9745 ? . . C(5) H(1) 3.2474 ? . . C(5) H(15) 3.2857 ? . 45501 C(5) H(3) 3.1838 ? . . C(5) H(4) 2.0468 ? . . C(6) H(16) 3.1992 ? . 45501 C(6) H(15) 3.1406 ? . 45501 C(6) H(12) 3.3095 ? . 45501 C(6) H(5) 3.2861 ? . . C(7) H(22) 3.5234 ? . 45501 C(7) H(16) 3.0910 ? . 45501 C(7) H(8) 2.8449 ? . . C(7) H(9) 3.0602 ? . . C(7) H(6) 3.1328 ? . . C(7) H(7) 3.1123 ? . . C(7) H(4) 3.5273 ? . 65602 C(8) H(1) 3.0787 ? . . C(8) H(22) 3.3607 ? . 45501 C(8) H(19) 3.1827 ? . 45501 C(8) H(16) 3.2678 ? . 45501 C(8) H(8) 2.6741 ? . . C(8) H(9) 2.8237 ? . . C(8) H(5) 1.9876 ? . . C(8) H(6) 1.9846 ? . . C(8) H(7) 1.9603 ? . . C(9) H(1) 2.0046 ? . . C(9) H(2) 3.2227 ? . . C(9) H(19) 3.3383 ? . 45501 C(9) H(15) 3.4055 ? . 45501 C(9) H(6) 3.0646 ? . . C(9) H(7) 3.0154 ? . . C(9) H(4) 3.2768 ? . . C(10) H(1) 2.5949 ? . . C(10) H(22) 3.2409 ? . 45501 C(10) H(19) 3.3043 ? . 45501 C(10) H(10) 2.6024 ? . . C(10) H(11) 2.6382 ? . . C(10) H(8) 2.0317 ? . . C(10) H(9) 2.0571 ? . . C(10) H(5) 2.8208 ? . . C(11) H(22) 3.1575 ? . 45501 C(11) H(12) 2.7786 ? . . C(11) H(13) 2.7672 ? . . C(11) H(10) 2.0009 ? . . C(11) H(11) 2.0751 ? . . C(11) H(5) 2.7884 ? . . C(11) H(6) 2.0517 ? . . C(11) H(7) 2.0561 ? . . C(11) H(3) 3.2288 ? . 66501 C(12) H(14) 2.6948 ? . . C(12) H(15) 2.7181 ? . . C(12) H(12) 2.0844 ? . . C(12) H(13) 2.0399 ? . . C(12) H(8) 2.0778 ? . . C(12) H(9) 2.0094 ? . . C(12) H(6) 2.6946 ? . . C(12) H(7) 2.6332 ? . . C(13) H(2) 3.5540 ? . 66501 C(13) H(16) 2.7649 ? . . C(13) H(17) 2.7727 ? . . C(13) H(14) 2.0741 ? . . C(13) H(15) 2.0631 ? . . C(13) H(10) 2.0677 ? . . C(13) H(11) 2.0338 ? . . C(13) H(8) 2.8261 ? . . C(13) H(9) 2.7056 ? . . C(13) H(3) 3.1511 ? . 66501 C(14) H(19) 2.7386 ? . . C(14) H(18) 2.6939 ? . . C(14) H(16) 2.0755 ? . . C(14) H(17) 2.0497 ? . . C(14) H(12) 2.0417 ? . . C(14) H(13) 2.0735 ? . . C(14) H(10) 2.7597 ? . . C(14) H(11) 2.6376 ? . . C(15) H(22) 2.7722 ? . . C(15) H(19) 2.0912 ? . . C(15) H(18) 2.0525 ? . . C(15) H(14) 2.0771 ? . . C(15) H(15) 2.0068 ? . . C(15) H(12) 2.7148 ? . . C(15) H(13) 2.7864 ? . . C(15) H(20) 3.4575 ? . . C(15) H(21) 2.7699 ? . . C(16) H(22) 2.0446 ? . . C(16) H(16) 2.0357 ? . . C(16) H(17) 2.0883 ? . . C(16) H(14) 2.7602 ? . . C(16) H(15) 2.6300 ? . . C(16) H(7) 3.2959 ? . 65501 C(16) H(20) 2.1337 ? . . C(16) H(21) 2.0364 ? . . C(17) H(19) 2.0355 ? . . C(17) H(18) 2.0744 ? . . C(17) H(16) 2.6931 ? . . C(17) H(17) 2.7612 ? . . C(17) H(8) 3.2071 ? . 65501 C(17) H(7) 3.1621 ? . 65501 B(1) H(1) 3.3468 ? . . B(1) H(9) 3.1611 ? . 75602 B(1) H(5) 3.3014 ? . 54501 B(1) H(6) 3.5081 ? . . B(1) H(3) 3.3450 ? . 64602 B(1) H(4) 3.0339 ? . 65501 H(2) S(1) 3.3442 ? . 54501 H(2) C(13) 3.5540 ? . 44501 H(22) C(7) 3.5234 ? . 65501 H(22) C(8) 3.3607 ? . 65501 H(22) C(10) 3.2409 ? . 65501 H(22) C(11) 3.1575 ? . 65501 H(19) N(1) 3.1350 ? . 65501 H(19) C(8) 3.1827 ? . 65501 H(19) C(9) 3.3383 ? . 65501 H(19) C(10) 3.3043 ? . 65501 H(16) S(1) 3.0839 ? . 65501 H(16) N(1) 3.3161 ? . 65501 H(16) C(6) 3.1992 ? . 65501 H(16) C(7) 3.0910 ? . 65501 H(16) C(8) 3.2678 ? . 65501 H(15) S(2) 3.1609 ? . 65501 H(15) N(1) 3.3064 ? . 65501 H(15) C(5) 3.2857 ? . 65501 H(15) C(6) 3.1406 ? . 65501 H(15) C(9) 3.4055 ? . 65501 H(12) S(1) 3.3635 ? . 65501 H(12) S(2) 3.3784 ? . 65501 H(12) F(3) 2.7396 ? . 75602 H(12) C(2) 3.3865 ? . 66501 H(12) C(3) 3.2375 ? . 66501 H(12) C(6) 3.3095 ? . 65501 H(13) C(3) 3.5322 ? . 66501 H(11) S(2) 3.1589 ? . 65501 H(8) C(17) 3.2071 ? . 45501 H(9) F(2) 3.5657 ? . 75602 H(9) F(3) 2.8099 ? . 75602 H(9) F(4) 2.6918 ? . 75602 H(9) C(3) 3.5747 ? . 66501 H(9) B(1) 3.1611 ? . 75602 H(5) F(1) 2.6380 ? . 56501 H(5) F(4) 2.8284 ? . 56501 H(5) F(4) 3.3019 ? . 75602 H(5) C(4) 3.5433 ? . 65602 H(5) B(1) 3.3014 ? . 56501 H(6) S(2) 3.3707 ? . 65602 H(7) C(16) 3.2959 ? . 45501 H(7) C(17) 3.1621 ? . 45501 H(3) F(3) 2.9065 ? . 64602 H(3) F(4) 2.7435 ? . 64602 H(3) C(11) 3.2288 ? . 44501 H(3) C(13) 3.1511 ? . 44501 H(3) B(1) 3.3450 ? . 64602 H(4) F(2) 2.8077 ? . 45501 H(4) F(4) 2.3246 ? . 45501 H(4) F(4) 3.0689 ? . 64602 H(4) C(7) 3.5273 ? . 65602 H(4) B(1) 3.0339 ? . 45501 #===================================================================== # 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 #=====================================================================