# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1812 data_General _audit_creation_date 'Sat Jun 3 15:54:45 2000' _audit_creation_method 'by teXsan' _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 ' Matano, Yoshihiro' _publ_contact_author_address ; Sakyo-ku, Kyoto 606-8502, JAPAN ; _publ_contact_author_email ' matano@kuchem.kyoto-u.ac.jp ' _publ_contact_author_fax ' +81-75-753-4000 ' _publ_contact_author_phone ' +81-75-753-4045 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _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 ; #------------------------------------------------------------------------------ data_0524 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C48 H48 B2 Bi2 F8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1216.48 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 17.863(1) _cell_length_b 13.7651(8) _cell_length_c 19.835(1) _cell_angle_alpha 90 _cell_angle_beta 98.235(2) _cell_angle_gamma 90 _cell_volume 4826.8(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 20598 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.674 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 7.330 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.409 _exptl_absorpt_correction_T_max 0.693 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 40421 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9566 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9566 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 10596 _reflns_number_gt 5237 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1078 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10596 _refine_ls_number_parameters 541 _refine_ls_goodness_of_fit_ref 0.845 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0212 _refine_diff_density_max 1.84 _refine_diff_density_min -1.37 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Bi' 'Bi' -4.108 10.257 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi(1) Bi 0.93886(2) -0.08964(2) -0.34600(2) 0.0557(1) Uani 1.00 d . . . Bi(2) Bi 0.68447(2) 0.03437(3) -0.07923(2) 0.0549(1) Uani 1.00 d . . . F(1) F 0.7845(3) -0.1130(4) -0.3658(3) 0.094(2) Uani 1.00 d . . . F(2) F 0.6978(5) -0.0694(7) -0.4493(4) 0.175(4) Uani 1.00 d . . . F(3) F 0.6741(3) -0.1860(5) -0.3830(4) 0.141(3) Uani 1.00 d . . . F(4) F 0.6829(5) -0.0360(7) -0.3485(6) 0.194(5) Uani 1.00 d . . . F(5) F 0.7894(3) -0.0544(4) 0.0210(3) 0.081(2) Uani 1.00 d . . . F(6) F 0.8485(5) -0.1920(6) 0.0564(4) 0.147(3) Uani 1.00 d . . . F(7) F 0.9112(4) -0.0572(8) 0.0596(5) 0.180(4) Uani 1.00 d . . . F(8) F 0.8265(5) -0.0825(6) 0.1309(3) 0.140(3) Uani 1.00 d . . . C(1) C 1.0585(5) -0.0633(7) -0.3375(5) 0.065(3) Uani 1.00 d . . . C(2) C 1.1222(4) -0.0409(6) -0.3406(4) 0.055(3) Uani 1.00 d . . . C(3) C 1.2007(4) -0.0115(7) -0.3432(5) 0.064(3) Uani 1.00 d . . . C(4) C 1.2072(9) 0.024(2) -0.4131(8) 0.24(1) Uani 1.00 d . . . C(5) C 1.2519(7) -0.094(1) -0.327(1) 0.225(9) Uani 1.00 d . . . C(6) C 1.2227(7) 0.069(1) -0.2958(8) 0.164(7) Uani 1.00 d . . . C(7) C 0.9303(4) -0.2252(6) -0.4063(4) 0.054(3) Uani 1.00 d . . . C(8) C 0.9906(5) -0.2878(8) -0.3940(5) 0.079(3) Uani 1.00 d . . . C(9) C 0.9883(6) -0.3770(8) -0.4267(6) 0.091(4) Uani 1.00 d . . . C(10) C 0.9263(6) -0.4001(8) -0.4723(6) 0.089(4) Uani 1.00 d . . . C(11) C 0.8674(5) -0.3385(8) -0.4845(5) 0.083(4) Uani 1.00 d . . . C(12) C 0.8674(5) -0.2490(7) -0.4522(5) 0.071(3) Uani 1.00 d . . . C(13) C 0.8976(5) 0.0528(6) -0.3909(5) 0.063(3) Uani 1.00 d . . . C(14) C 0.9348(8) 0.0936(9) -0.4394(6) 0.101(5) Uani 1.00 d . . . C(15) C 0.909(1) 0.186(1) -0.4648(7) 0.141(7) Uani 1.00 d . . . C(16) C 0.850(1) 0.228(1) -0.441(1) 0.154(9) Uani 1.00 d . . . C(17) C 0.8186(8) 0.187(1) -0.394(1) 0.127(7) Uani 1.00 d . . . C(18) C 0.8397(5) 0.0978(8) -0.3672(7) 0.092(4) Uani 1.00 d . . . C(19) C 0.9229(4) -0.1155(6) -0.2406(5) 0.059(3) Uani 1.00 d . . . C(20) C 0.9729(5) -0.0728(8) -0.1901(6) 0.083(4) Uani 1.00 d . . . C(21) C 0.9641(8) -0.091(1) -0.1244(7) 0.108(5) Uani 1.00 d . . . C(22) C 0.9076(9) -0.154(1) -0.1101(6) 0.106(5) Uani 1.00 d . . . C(23) C 0.8585(6) -0.1946(9) -0.1614(8) 0.098(5) Uani 1.00 d . . . C(24) C 0.8661(5) -0.1766(8) -0.2279(6) 0.080(4) Uani 1.00 d . . . C(25) C 0.6065(5) 0.0968(7) -0.1605(5) 0.064(3) Uani 1.00 d . . . C(26) C 0.5739(5) 0.1320(7) -0.2109(5) 0.063(3) Uani 1.00 d . . . C(27) C 0.5352(6) 0.1692(8) -0.2751(5) 0.079(4) Uani 1.00 d . . . C(28) C 0.5855(9) 0.162(1) -0.3280(7) 0.161(7) Uani 1.00 d . . . C(29) C 0.4620(9) 0.121(1) -0.2943(8) 0.189(8) Uani 1.00 d . . . C(30) C 0.5187(8) 0.278(1) -0.2645(6) 0.128(6) Uani 1.00 d . . . C(31) C 0.6770(4) -0.1176(6) -0.1147(5) 0.053(3) Uani 1.00 d . . . C(32) C 0.6620(5) -0.1300(8) -0.1837(5) 0.068(3) Uani 1.00 d . . . C(33) C 0.6516(6) -0.225(1) -0.2086(5) 0.089(4) Uani 1.00 d . . . C(34) C 0.6569(6) -0.3018(9) -0.1658(7) 0.090(4) Uani 1.00 d . . . C(35) C 0.6725(6) -0.2873(8) -0.0961(6) 0.084(4) Uani 1.00 d . . . C(36) C 0.6833(5) -0.1943(8) -0.0698(5) 0.067(3) Uani 1.00 d . . . C(37) C 0.7840(5) 0.1226(7) -0.0958(5) 0.058(3) Uani 1.00 d . . . C(38) C 0.8562(5) 0.0974(8) -0.0688(6) 0.082(4) Uani 1.00 d . . . C(39) C 0.9151(5) 0.159(1) -0.0812(6) 0.095(4) Uani 1.00 d . . . C(40) C 0.9005(7) 0.2389(9) -0.1197(7) 0.098(5) Uani 1.00 d . . . C(41) C 0.8291(7) 0.2641(9) -0.1451(7) 0.123(5) Uani 1.00 d . . . C(42) C 0.7693(5) 0.2038(9) -0.1331(6) 0.095(4) Uani 1.00 d . . . C(43) C 0.6241(4) 0.0623(6) 0.0080(5) 0.052(3) Uani 1.00 d . . . C(44) C 0.5602(5) 0.1160(7) -0.0057(5) 0.065(3) Uani 1.00 d . . . C(45) C 0.5160(5) 0.1288(8) 0.0461(7) 0.081(4) Uani 1.00 d . . . C(46) C 0.5358(6) 0.0888(8) 0.1082(6) 0.080(4) Uani 1.00 d . . . C(47) C 0.6004(7) 0.0352(9) 0.1218(6) 0.095(4) Uani 1.00 d . . . C(48) C 0.6459(5) 0.0216(8) 0.0712(6) 0.078(4) Uani 1.00 d . . . B(1) B 0.7078(6) -0.1005(8) -0.3868(8) 0.072(4) Uani 1.00 d . . . B(2) B 0.8443(7) -0.097(1) 0.0707(8) 0.089(5) Uani 1.00 d . . . H(1) H 1.2569 0.0396 -0.4197 0.2494 Uiso 1.00 calc . . . H(2) H 1.1923 -0.0316 -0.4470 0.2494 Uiso 1.00 calc . . . H(3) H 1.1734 0.0741 -0.4280 0.2494 Uiso 1.00 calc . . . H(4) H 1.2493 -0.1210 -0.2825 0.2255 Uiso 1.00 calc . . . H(5) H 1.2404 -0.1474 -0.3593 0.2255 Uiso 1.00 calc . . . H(6) H 1.3041 -0.0772 -0.3284 0.2255 Uiso 1.00 calc . . . H(7) H 1.2178 0.0488 -0.2476 0.1858 Uiso 1.00 calc . . . H(8) H 1.2733 0.0894 -0.2941 0.1858 Uiso 1.00 calc . . . H(9) H 1.1898 0.1241 -0.3038 0.1858 Uiso 1.00 calc . . . H(10) H 1.0354 -0.2677 -0.3621 0.0928 Uiso 1.00 calc . . . H(11) H 1.0299 -0.4244 -0.4161 0.1032 Uiso 1.00 calc . . . H(12) H 0.9244 -0.4612 -0.4962 0.1015 Uiso 1.00 calc . . . H(13) H 0.8228 -0.3593 -0.5156 0.0984 Uiso 1.00 calc . . . H(14) H 0.8245 -0.2044 -0.4617 0.0845 Uiso 1.00 calc . . . H(15) H 0.9792 0.0607 -0.4549 0.1242 Uiso 1.00 calc . . . H(16) H 0.9338 0.2193 -0.5002 0.1602 Uiso 1.00 calc . . . H(17) H 0.8294 0.2884 -0.4597 0.1668 Uiso 1.00 calc . . . H(18) H 0.7778 0.2226 -0.3756 0.1373 Uiso 1.00 calc . . . H(19) H 0.8138 0.0657 -0.3327 0.1078 Uiso 1.00 calc . . . H(20) H 1.0153 -0.0329 -0.2007 0.0982 Uiso 1.00 calc . . . H(21) H 0.9956 -0.0599 -0.0861 0.1246 Uiso 1.00 calc . . . H(22) H 0.9018 -0.1727 -0.0627 0.1248 Uiso 1.00 calc . . . H(23) H 0.8166 -0.2384 -0.1513 0.1142 Uiso 1.00 calc . . . H(24) H 0.8321 -0.2082 -0.2651 0.0958 Uiso 1.00 calc . . . H(25) H 0.6022 0.0991 -0.3348 0.1736 Uiso 1.00 calc . . . H(26) H 0.5625 0.1890 -0.3713 0.1736 Uiso 1.00 calc . . . H(27) H 0.6310 0.2028 -0.3145 0.1736 Uiso 1.00 calc . . . H(28) H 0.4308 0.1255 -0.2592 0.2036 Uiso 1.00 calc . . . H(29) H 0.4359 0.1405 -0.3360 0.2036 Uiso 1.00 calc . . . H(30) H 0.4713 0.0489 -0.2985 0.2036 Uiso 1.00 calc . . . H(31) H 0.5644 0.3123 -0.2517 0.1402 Uiso 1.00 calc . . . H(32) H 0.4921 0.3063 -0.3052 0.1402 Uiso 1.00 calc . . . H(33) H 0.4874 0.2853 -0.2290 0.1402 Uiso 1.00 calc . . . H(34) H 0.6580 -0.0731 -0.2139 0.0814 Uiso 1.00 calc . . . H(35) H 0.6426 -0.2340 -0.2581 0.1025 Uiso 1.00 calc . . . H(36) H 0.6479 -0.3672 -0.1848 0.1082 Uiso 1.00 calc . . . H(37) H 0.6764 -0.3426 -0.0640 0.0989 Uiso 1.00 calc . . . H(38) H 0.6945 -0.1828 -0.0205 0.0789 Uiso 1.00 calc . . . H(39) H 0.8662 0.0370 -0.0406 0.0986 Uiso 1.00 calc . . . H(40) H 0.9667 0.1419 -0.0623 0.1111 Uiso 1.00 calc . . . H(41) H 0.9442 0.2788 -0.1282 0.1130 Uiso 1.00 calc . . . H(42) H 0.8198 0.3252 -0.1695 0.1416 Uiso 1.00 calc . . . H(43) H 0.7174 0.2179 -0.1534 0.1128 Uiso 1.00 calc . . . H(44) H 0.5459 0.1456 -0.0516 0.0791 Uiso 1.00 calc . . . H(45) H 0.4701 0.1660 0.0360 0.0969 Uiso 1.00 calc . . . H(46) H 0.5030 0.0985 0.1428 0.0955 Uiso 1.00 calc . . . H(47) H 0.6158 0.0085 0.1677 0.1094 Uiso 1.00 calc . . . H(48) H 0.6918 -0.0189 0.0799 0.0926 Uiso 1.00 calc . . . 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 Bi(1) 0.0422(2) 0.0544(2) 0.0695(3) -0.0031(2) 0.0049(2) -0.0041(2) Bi(2) 0.0434(2) 0.0668(2) 0.0533(2) 0.0034(2) 0.0027(1) 0.0037(2) F(1) 0.045(3) 0.088(4) 0.145(6) 0.004(3) -0.004(3) 0.000(4) F(2) 0.171(8) 0.22(1) 0.113(7) -0.022(7) -0.035(6) 0.083(7) F(3) 0.086(4) 0.116(6) 0.213(8) -0.028(4) -0.008(5) 0.032(6) F(4) 0.143(7) 0.193(10) 0.26(1) 0.053(6) 0.065(7) -0.088(8) F(5) 0.056(3) 0.106(4) 0.078(4) 0.011(3) 0.002(3) 0.013(3) F(6) 0.210(8) 0.113(6) 0.122(6) 0.069(6) 0.031(6) 0.018(5) F(7) 0.063(4) 0.28(1) 0.181(8) -0.020(5) -0.026(5) 0.073(8) F(8) 0.167(7) 0.191(8) 0.059(4) 0.048(6) 0.009(4) -0.004(5) C(1) 0.051(5) 0.070(6) 0.076(7) -0.002(4) 0.012(5) -0.010(5) C(2) 0.051(5) 0.048(5) 0.063(6) -0.007(4) 0.002(4) 0.002(5) C(3) 0.045(4) 0.075(7) 0.074(7) -0.011(4) 0.013(5) -0.008(6) C(4) 0.14(1) 0.49(4) 0.09(1) -0.14(2) 0.007(10) 0.07(2) C(5) 0.073(8) 0.11(1) 0.50(4) 0.008(8) 0.06(1) 0.09(2) C(6) 0.092(9) 0.20(2) 0.21(2) -0.087(10) 0.07(1) -0.12(1) C(7) 0.050(5) 0.052(5) 0.061(6) -0.007(4) 0.010(4) -0.008(5) C(8) 0.052(5) 0.077(7) 0.100(8) 0.007(5) -0.013(5) -0.015(6) C(9) 0.079(7) 0.067(7) 0.122(10) 0.023(6) -0.003(7) -0.024(7) C(10) 0.068(6) 0.084(8) 0.110(9) -0.005(6) 0.000(6) -0.035(7) C(11) 0.059(6) 0.106(9) 0.078(7) -0.002(6) -0.004(5) -0.030(7) C(12) 0.051(5) 0.087(8) 0.072(7) 0.009(5) -0.004(5) -0.021(6) C(13) 0.057(5) 0.056(6) 0.069(7) 0.003(4) -0.015(5) -0.010(5) C(14) 0.16(1) 0.075(8) 0.070(8) -0.013(8) 0.020(8) -0.012(7) C(15) 0.28(2) 0.063(9) 0.064(9) -0.03(1) -0.02(1) 0.017(7) C(16) 0.18(2) 0.09(1) 0.16(2) 0.03(1) -0.10(2) -0.03(1) C(17) 0.097(10) 0.066(10) 0.20(2) 0.023(8) -0.04(1) -0.01(1) C(18) 0.060(6) 0.065(7) 0.15(1) 0.004(5) 0.000(7) -0.005(7) C(19) 0.047(5) 0.062(6) 0.067(6) 0.010(4) 0.013(5) -0.001(5) C(20) 0.067(6) 0.112(9) 0.072(7) -0.015(6) 0.022(6) -0.026(7) C(21) 0.116(10) 0.12(1) 0.088(10) -0.017(9) 0.019(8) -0.026(9) C(22) 0.13(1) 0.12(1) 0.076(9) 0.047(9) 0.036(9) 0.004(9) C(23) 0.080(7) 0.100(9) 0.12(1) 0.012(7) 0.031(8) 0.025(9) C(24) 0.061(6) 0.087(8) 0.093(9) -0.001(5) 0.010(6) 0.014(7) C(25) 0.048(5) 0.070(6) 0.073(7) 0.005(4) 0.005(5) 0.012(6) C(26) 0.055(5) 0.067(6) 0.066(7) 0.011(5) 0.006(5) 0.007(6) C(27) 0.082(7) 0.086(8) 0.064(7) 0.021(6) -0.003(6) 0.012(6) C(28) 0.22(2) 0.18(2) 0.091(10) 0.11(1) 0.07(1) 0.04(1) C(29) 0.16(1) 0.22(2) 0.16(2) -0.05(1) -0.09(1) 0.07(1) C(30) 0.16(1) 0.12(1) 0.11(1) 0.063(10) 0.027(9) 0.036(9) C(31) 0.047(4) 0.061(6) 0.050(6) 0.010(4) 0.008(4) 0.002(5) C(32) 0.067(6) 0.074(7) 0.061(7) 0.009(5) 0.008(5) 0.002(6) C(33) 0.090(7) 0.109(10) 0.066(8) 0.007(7) 0.000(6) -0.009(8) C(34) 0.083(7) 0.082(8) 0.10(1) -0.014(6) 0.016(7) -0.032(8) C(35) 0.106(8) 0.064(7) 0.085(9) -0.020(6) 0.026(7) 0.003(6) C(36) 0.066(5) 0.078(7) 0.060(6) -0.002(5) 0.017(5) 0.003(6) C(37) 0.057(5) 0.064(6) 0.056(6) -0.005(4) 0.014(4) 0.003(5) C(38) 0.056(5) 0.100(8) 0.090(8) 0.005(6) 0.013(5) 0.018(7) C(39) 0.048(5) 0.13(1) 0.107(9) 0.001(6) 0.007(6) 0.011(8) C(40) 0.080(7) 0.103(10) 0.11(1) -0.023(7) 0.011(7) 0.007(8) C(41) 0.089(8) 0.099(10) 0.17(1) -0.026(7) -0.004(9) 0.055(10) C(42) 0.073(6) 0.097(9) 0.109(9) -0.021(6) -0.004(6) 0.036(8) C(43) 0.039(4) 0.054(5) 0.062(6) -0.001(4) 0.010(4) -0.005(5) C(44) 0.051(5) 0.072(6) 0.072(7) 0.004(4) 0.007(5) -0.004(5) C(45) 0.048(5) 0.079(7) 0.117(10) 0.008(5) 0.016(6) -0.012(7) C(46) 0.070(6) 0.084(8) 0.094(9) -0.006(6) 0.037(6) -0.022(7) C(47) 0.094(8) 0.12(1) 0.071(8) 0.017(7) 0.020(7) 0.000(7) C(48) 0.056(5) 0.103(8) 0.077(7) 0.014(5) 0.012(5) -0.001(7) B(1) 0.051(6) 0.044(6) 0.11(1) 0.004(5) -0.022(7) -0.011(7) B(2) 0.060(7) 0.12(1) 0.08(1) 0.027(8) -0.006(7) 0.040(10) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi(1) C(1) 2.151(8) . . yes Bi(1) C(7) 2.210(8) . . yes Bi(1) C(13) 2.235(9) . . yes Bi(1) C(19) 2.179(9) . . yes Bi(2) C(25) 2.153(10) . . yes Bi(2) C(31) 2.206(9) . . yes Bi(2) C(37) 2.216(8) . . yes Bi(2) C(43) 2.200(8) . . yes F(1) B(1) 1.38(1) . . yes F(2) B(1) 1.30(2) . . yes F(3) B(1) 1.33(1) . . yes F(4) B(1) 1.29(1) . . yes F(5) B(2) 1.42(1) . . yes F(6) B(2) 1.34(2) . . yes F(7) B(2) 1.36(1) . . yes F(8) B(2) 1.29(2) . . yes C(1) C(2) 1.19(1) . . yes C(2) C(3) 1.47(1) . . yes C(3) C(4) 1.49(2) . . yes C(3) C(5) 1.47(2) . . yes C(3) C(6) 1.47(1) . . yes C(7) C(8) 1.37(1) . . yes C(7) C(12) 1.38(1) . . yes C(8) C(9) 1.39(1) . . yes C(9) C(10) 1.36(1) . . yes C(10) C(11) 1.35(1) . . yes C(11) C(12) 1.39(1) . . yes C(13) C(14) 1.37(1) . . yes C(13) C(18) 1.35(1) . . yes C(14) C(15) 1.42(2) . . yes C(15) C(16) 1.34(2) . . yes C(16) C(17) 1.29(2) . . yes C(17) C(18) 1.37(2) . . yes C(19) C(20) 1.37(1) . . yes C(19) C(24) 1.37(1) . . yes C(20) C(21) 1.36(2) . . yes C(21) C(22) 1.39(2) . . yes C(22) C(23) 1.37(2) . . yes C(23) C(24) 1.37(1) . . yes C(25) C(26) 1.18(1) . . yes C(26) C(27) 1.45(1) . . yes C(27) C(28) 1.48(1) . . yes C(27) C(29) 1.47(2) . . yes C(27) C(30) 1.54(2) . . yes C(31) C(32) 1.37(1) . . yes C(31) C(36) 1.38(1) . . yes C(32) C(33) 1.39(1) . . yes C(33) C(34) 1.36(2) . . yes C(34) C(35) 1.39(1) . . yes C(35) C(36) 1.39(1) . . yes C(37) C(38) 1.37(1) . . yes C(37) C(42) 1.34(1) . . yes C(38) C(39) 1.40(1) . . yes C(39) C(40) 1.34(1) . . yes C(40) C(41) 1.35(2) . . yes C(41) C(42) 1.40(1) . . yes C(43) C(44) 1.35(1) . . yes C(43) C(48) 1.38(1) . . yes C(44) C(45) 1.39(1) . . yes C(45) C(46) 1.35(1) . . yes C(46) C(47) 1.36(1) . . yes C(47) C(48) 1.39(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) Bi(1) C(7) 100.1(3) . 1_555 1_555 yes C(1) Bi(1) C(13) 98.6(3) . 1_555 1_555 yes C(1) Bi(1) C(19) 102.6(3) . 1_555 1_555 yes C(7) Bi(1) C(13) 122.1(3) . 1_555 1_555 yes C(7) Bi(1) C(19) 111.9(3) . 1_555 1_555 yes C(13) Bi(1) C(19) 116.4(3) . 1_555 1_555 yes C(25) Bi(2) C(31) 97.9(3) . 1_555 1_555 yes C(25) Bi(2) C(37) 96.7(3) . 1_555 1_555 yes C(25) Bi(2) C(43) 100.4(3) . 1_555 1_555 yes C(31) Bi(2) C(37) 119.1(3) . 1_555 1_555 yes C(31) Bi(2) C(43) 113.8(3) . 1_555 1_555 yes C(37) Bi(2) C(43) 121.0(3) . 1_555 1_555 yes Bi(1) C(1) C(2) 170.9(8) . 1_555 1_555 yes C(1) C(2) C(3) 178.6(10) . 1_555 1_555 yes C(2) C(3) C(4) 109.0(9) . 1_555 1_555 yes C(2) C(3) C(5) 110.4(9) . 1_555 1_555 yes C(2) C(3) C(6) 110.9(8) . 1_555 1_555 yes C(4) C(3) C(5) 109(1) . 1_555 1_555 yes C(4) C(3) C(6) 107(1) . 1_555 1_555 yes C(5) C(3) C(6) 110(1) . 1_555 1_555 yes Bi(1) C(7) C(8) 116.1(6) . 1_555 1_555 yes Bi(1) C(7) C(12) 122.9(6) . 1_555 1_555 yes C(8) C(7) C(12) 120.9(8) . 1_555 1_555 yes C(7) C(8) C(9) 120.0(8) . 1_555 1_555 yes C(8) C(9) C(10) 119.0(9) . 1_555 1_555 yes C(9) C(10) C(11) 120.8(9) . 1_555 1_555 yes C(10) C(11) C(12) 121.8(9) . 1_555 1_555 yes C(7) C(12) C(11) 117.4(8) . 1_555 1_555 yes Bi(1) C(13) C(14) 118.4(8) . 1_555 1_555 yes Bi(1) C(13) C(18) 119.4(9) . 1_555 1_555 yes C(14) C(13) C(18) 122(1) . 1_555 1_555 yes C(13) C(14) C(15) 116(1) . 1_555 1_555 yes C(14) C(15) C(16) 120(1) . 1_555 1_555 yes C(15) C(16) C(17) 120(1) . 1_555 1_555 yes C(16) C(17) C(18) 122(1) . 1_555 1_555 yes C(13) C(18) C(17) 117(1) . 1_555 1_555 yes Bi(1) C(19) C(20) 117.9(7) . 1_555 1_555 yes Bi(1) C(19) C(24) 118.6(8) . 1_555 1_555 yes C(20) C(19) C(24) 123.4(10) . 1_555 1_555 yes C(19) C(20) C(21) 117.9(10) . 1_555 1_555 yes C(20) C(21) C(22) 119(1) . 1_555 1_555 yes C(21) C(22) C(23) 120(1) . 1_555 1_555 yes C(22) C(23) C(24) 120(1) . 1_555 1_555 yes C(19) C(24) C(23) 117(1) . 1_555 1_555 yes Bi(2) C(25) C(26) 168.9(8) . 1_555 1_555 yes C(25) C(26) C(27) 176(1) . 1_555 1_555 yes C(26) C(27) C(28) 109.8(9) . 1_555 1_555 yes C(26) C(27) C(29) 111.2(10) . 1_555 1_555 yes C(26) C(27) C(30) 107.2(9) . 1_555 1_555 yes C(28) C(27) C(29) 113(1) . 1_555 1_555 yes C(28) C(27) C(30) 107(1) . 1_555 1_555 yes C(29) C(27) C(30) 107(1) . 1_555 1_555 yes Bi(2) C(31) C(32) 115.6(7) . 1_555 1_555 yes Bi(2) C(31) C(36) 121.7(7) . 1_555 1_555 yes C(32) C(31) C(36) 122.6(9) . 1_555 1_555 yes C(31) C(32) C(33) 117.9(9) . 1_555 1_555 yes C(32) C(33) C(34) 121(1) . 1_555 1_555 yes C(33) C(34) C(35) 119(1) . 1_555 1_555 yes C(34) C(35) C(36) 120(1) . 1_555 1_555 yes C(31) C(36) C(35) 118.1(9) . 1_555 1_555 yes Bi(2) C(37) C(38) 122.3(7) . 1_555 1_555 yes Bi(2) C(37) C(42) 116.1(7) . 1_555 1_555 yes C(38) C(37) C(42) 121.6(9) . 1_555 1_555 yes C(37) C(38) C(39) 117.8(10) . 1_555 1_555 yes C(38) C(39) C(40) 120.4(9) . 1_555 1_555 yes C(39) C(40) C(41) 121(1) . 1_555 1_555 yes C(40) C(41) C(42) 119(1) . 1_555 1_555 yes C(37) C(42) C(41) 119.6(9) . 1_555 1_555 yes Bi(2) C(43) C(44) 115.6(7) . 1_555 1_555 yes Bi(2) C(43) C(48) 122.5(6) . 1_555 1_555 yes C(44) C(43) C(48) 121.8(8) . 1_555 1_555 yes C(43) C(44) C(45) 118.1(9) . 1_555 1_555 yes C(44) C(45) C(46) 121.3(9) . 1_555 1_555 yes C(45) C(46) C(47) 120.3(10) . 1_555 1_555 yes C(46) C(47) C(48) 119(1) . 1_555 1_555 yes C(43) C(48) C(47) 118.8(9) . 1_555 1_555 yes F(1) B(1) F(2) 108(1) . 1_555 1_555 yes F(1) B(1) F(3) 108.1(9) . 1_555 1_555 yes F(1) B(1) F(4) 108.5(10) . 1_555 1_555 yes F(2) B(1) F(3) 110(1) . 1_555 1_555 yes F(2) B(1) F(4) 108(1) . 1_555 1_555 yes F(3) B(1) F(4) 112(1) . 1_555 1_555 yes F(5) B(2) F(6) 108(1) . 1_555 1_555 yes F(5) B(2) F(7) 104(1) . 1_555 1_555 yes F(5) B(2) F(8) 109(1) . 1_555 1_555 yes F(6) B(2) F(7) 106(1) . 1_555 1_555 yes F(6) B(2) F(8) 112(1) . 1_555 1_555 yes F(7) B(2) F(8) 115(1) . 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Bi(1) C(1) C(2) C(3) 99(40) 1_555 1_555 1_555 1_555 yes Bi(1) C(7) C(8) C(9) 176.4(9) 1_555 1_555 1_555 1_555 yes Bi(1) C(7) C(12) C(11) -176.8(7) 1_555 1_555 1_555 1_555 yes Bi(1) C(13) C(14) C(15) -177.8(8) 1_555 1_555 1_555 1_555 yes Bi(1) C(13) C(18) C(17) 176.9(9) 1_555 1_555 1_555 1_555 yes Bi(1) C(19) C(20) C(21) -178.2(9) 1_555 1_555 1_555 1_555 yes Bi(1) C(19) C(24) C(23) 177.8(8) 1_555 1_555 1_555 1_555 yes Bi(2) C(25) C(26) C(27) 62(16) 1_555 1_555 1_555 1_555 yes Bi(2) C(31) C(32) C(33) -175.7(7) 1_555 1_555 1_555 1_555 yes Bi(2) C(31) C(36) C(35) 175.4(7) 1_555 1_555 1_555 1_555 yes Bi(2) C(37) C(38) C(39) -178.9(8) 1_555 1_555 1_555 1_555 yes Bi(2) C(37) C(42) C(41) 179(1) 1_555 1_555 1_555 1_555 yes Bi(2) C(43) C(44) C(45) 174.4(7) 1_555 1_555 1_555 1_555 yes Bi(2) C(43) C(48) C(47) -173.7(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(7) C(8) 34.2(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(7) C(12) -148.2(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(13) C(14) 40.3(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(13) C(18) -136.6(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(19) C(20) 27.3(8) 1_555 1_555 1_555 1_555 yes C(1) Bi(1) C(19) C(24) -149.7(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -119(40) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(5) 120(40) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(6) -1(40) 1_555 1_555 1_555 1_555 yes C(2) C(1) Bi(1) C(7) 93(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Bi(1) C(13) -31(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Bi(1) C(19) -151(5) 1_555 1_555 1_555 1_555 yes C(7) Bi(1) C(13) C(14) -67.5(8) 1_555 1_555 1_555 1_555 yes C(7) Bi(1) C(13) C(18) 115.6(8) 1_555 1_555 1_555 1_555 yes C(7) Bi(1) C(19) C(20) 133.8(7) 1_555 1_555 1_555 1_555 yes C(7) Bi(1) C(19) C(24) -43.2(8) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 1(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 0(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) Bi(1) C(13) 141.2(7) 1_555 1_555 1_555 1_555 yes C(8) C(7) Bi(1) C(19) -73.9(8) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 0(1) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -1(1) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) -1(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(7) Bi(1) C(13) -41.2(9) 1_555 1_555 1_555 1_555 yes C(12) C(7) Bi(1) C(19) 103.7(8) 1_555 1_555 1_555 1_555 yes C(13) Bi(1) C(19) C(20) -79.1(8) 1_555 1_555 1_555 1_555 yes C(13) Bi(1) C(19) C(24) 103.9(7) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(2) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(17) C(16) 2(2) 1_555 1_555 1_555 1_555 yes C(14) C(13) Bi(1) C(19) 149.0(8) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(18) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 2(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -1(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -3(3) 1_555 1_555 1_555 1_555 yes C(18) C(13) Bi(1) C(19) -27.9(9) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 2(1) 1_555 1_555 1_555 1_555 yes C(19) C(24) C(23) C(22) -1(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(23) 1(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -2(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(24) -1(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 2(1) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(31) C(32) 30.2(7) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(31) C(36) -146.6(7) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(37) C(38) -163.3(8) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(37) C(42) 17.8(9) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(43) C(44) -5.6(7) 1_555 1_555 1_555 1_555 yes C(25) Bi(2) C(43) C(48) 169.3(8) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -51(14) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(29) 75(14) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(30) -168(13) 1_555 1_555 1_555 1_555 yes C(26) C(25) Bi(2) C(31) -85(4) 1_555 1_555 1_555 1_555 yes C(26) C(25) Bi(2) C(37) 35(4) 1_555 1_555 1_555 1_555 yes C(26) C(25) Bi(2) C(43) 158(4) 1_555 1_555 1_555 1_555 yes C(31) Bi(2) C(37) C(38) -60.4(9) 1_555 1_555 1_555 1_555 yes C(31) Bi(2) C(37) C(42) 120.7(8) 1_555 1_555 1_555 1_555 yes C(31) Bi(2) C(43) C(44) -109.0(7) 1_555 1_555 1_555 1_555 yes C(31) Bi(2) C(43) C(48) 65.9(8) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(36) C(35) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(32) C(31) Bi(2) C(37) -72.0(7) 1_555 1_555 1_555 1_555 yes C(32) C(31) Bi(2) C(43) 135.3(6) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(36) C(35) -1(1) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(31) C(36) 1(1) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(36) C(31) Bi(2) C(37) 111.2(7) 1_555 1_555 1_555 1_555 yes C(36) C(31) Bi(2) C(43) -41.5(7) 1_555 1_555 1_555 1_555 yes C(37) Bi(2) C(43) C(44) 98.9(7) 1_555 1_555 1_555 1_555 yes C(37) Bi(2) C(43) C(48) -86.2(8) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -1(1) 1_555 1_555 1_555 1_555 yes C(37) C(42) C(41) C(40) 0(2) 1_555 1_555 1_555 1_555 yes C(38) C(37) Bi(2) C(43) 90.2(9) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(42) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 2(2) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(42) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) -2(2) 1_555 1_555 1_555 1_555 yes C(42) C(37) Bi(2) C(43) -88.7(9) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) 0(1) 1_555 1_555 1_555 1_555 yes C(43) C(48) C(47) C(46) 0(1) 1_555 1_555 1_555 1_555 yes C(44) C(43) C(48) C(47) 0(1) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(47) 0(1) 1_555 1_555 1_555 1_555 yes C(45) C(44) C(43) C(48) 0(1) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(48) 0(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Bi(1) F(1) 2.749(4) . . ? Bi(2) F(5) 2.808(5) . . ? F(1) C(24) 3.04(1) . . ? F(1) C(12) 3.06(1) . . ? F(1) C(18) 3.07(1) . . ? F(1) C(13) 3.14(1) . . ? F(1) C(7) 3.228(9) . . ? F(1) C(19) 3.24(1) . . ? F(2) C(10) 3.43(1) . 2_654 ? F(2) C(4) 3.47(2) . 3_754 ? F(2) C(16) 3.56(2) . 2_644 ? F(2) C(11) 3.57(1) . 2_654 ? F(3) C(8) 3.27(1) . 4_445 ? F(3) C(9) 3.42(1) . 4_445 ? F(3) C(5) 3.45(2) . 4_445 ? F(3) C(33) 3.58(1) . . ? F(4) C(28) 3.29(2) . . ? F(4) C(18) 3.42(1) . . ? F(4) C(32) 3.59(1) . . ? F(5) C(48) 3.06(1) . . ? F(5) C(38) 3.09(1) . . ? F(5) C(36) 3.09(1) . . ? F(5) C(31) 3.238(10) . . ? F(5) C(43) 3.339(9) . . ? F(5) C(37) 3.35(1) . . ? F(6) C(42) 3.12(2) . 2_645 ? F(6) C(44) 3.34(1) . 2_645 ? F(6) C(36) 3.59(1) . . ? F(6) C(25) 3.59(1) . 2_645 ? F(7) C(21) 3.16(2) . 3_755 ? F(7) C(38) 3.36(1) . . ? F(7) C(39) 3.38(1) . 3_755 ? F(7) C(20) 3.56(1) . 3_755 ? F(8) C(42) 3.41(1) . 2_645 ? F(8) C(6) 3.51(2) . 3_755 ? F(8) C(41) 3.53(2) . 2_645 ? F(8) C(48) 3.57(1) . . ? C(18) B(1) 3.59(1) . . ? C(21) C(38) 3.50(2) . . ? C(22) C(45) 3.45(2) . 2_645 ? C(23) C(32) 3.59(1) . . ? #------------------------------------------------------------------------------