# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ; Synthesis of highly fluorescent neutral and anionic di-carboranyl and tetra-carboranyl compounds ; _publ_contact_letter ; This CIF submission contains the crystallographic information for compound 2a ; _publ_contact_author_name 'Dr. Rosario Nunez' _publ_contact_author_address ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; _publ_contact_author_email rosario@icmab.es loop_ _publ_author_name _publ_author_address "Fr\'ed\'eric Lerouge" ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; C.Vinas ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; 'Francesc Teixidor' ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; R.Sillanpaa ; Department of Chemistry University of Jyv/a"kyl/a" FIN-40014 Finland ; 'Arturo Abreu' ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; 'Elba Xochitiotzi' ; Facultad de Qu\'imica, Departamento Qu\'imica Org\'anica, Universidad Aut\'onoma de M\'exico, Ciudad Universitaria, 04510, M\'exico D. F., M\'exico ; N.Farfan ; Facultad de Qu\'imica, Departamento Qu\'imica Org\'anica, Universidad Aut\'onoma de M\'exico, Ciudad Universitaria, 04510, M\'exico D. F., M\'exico ; 'Rosa Santillan' ; Departamento de Qu\'imica, Centro de Investigaci\'on y de Estudios Avanzados del Instituto Polit\'ecnico Nacional, 14-740, CP-07000, San Pedro Zacatenco, M\'exico D.F., M\'exico. ; R.Nunez ; Institute of Material Sciences Campus UAB E-08193 Bellaterra Spain ; # This CIF has been sent by Reijo Sillan/a"/a". Email: resillan@jyu.fi data_fl129 _database_code_depnum_ccdc_archive 'CCDC 802843' #TrackingRef 'fl129F.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C24 H38 B20' _chemical_formula_sum 'C24 H38 B20' _chemical_formula_weight 542.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.7783(14) _cell_length_b 7.6998(2) _cell_length_c 26.8231(13) _cell_angle_alpha 90.00 _cell_angle_beta 116.055(3) _cell_angle_gamma 90.00 _cell_volume 6267.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 35533 _cell_measurement_theta_min 0.407 _cell_measurement_theta_max 26.373 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 0.055 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_type Mok\a _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enraf Nonius FR590' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_standards_decay_% ? _diffrn_reflns_number 10454 _diffrn_reflns_av_R_equivalents 0.1044 _diffrn_reflns_av_sigmaI/netI 0.1199 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 25.25 _reflns_number_total 5650 _reflns_number_gt 3015 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+30.7785P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5650 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2084 _refine_ls_R_factor_gt 0.1247 _refine_ls_wR_factor_ref 0.3317 _refine_ls_wR_factor_gt 0.2983 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.37959(17) 1.1879(7) 0.4913(2) 0.0417(14) Uani 1 d . . . C2 C 0.42889(16) 1.2369(7) 0.5458(2) 0.0379(13) Uani 1 d . . . C3 C 0.36251(17) 1.0028(7) 0.4883(2) 0.0464(15) Uani 1 d . . . H3A H 0.3698 0.9348 0.4622 0.056 Uiso 1 calc R . . H3B H 0.3779 0.9484 0.5254 0.056 Uiso 1 calc R . . C4 C 0.31431(16) 0.9938(6) 0.4703(2) 0.0348(12) Uani 1 d . . . C5 C 0.28469(16) 0.9811(6) 0.4143(2) 0.0346(12) Uani 1 d . . . H5 H 0.2962 0.9735 0.3877 0.042 Uiso 1 calc R . . C6 C 0.23953(16) 0.9791(6) 0.3954(2) 0.0321(12) Uani 1 d . . . C7 C 0.2233(2) 0.9909(7) 0.4341(3) 0.0494(15) Uani 1 d . . . H7 H 0.1923 0.9939 0.4220 0.059 Uiso 1 calc R . . C8 C 0.2508(2) 0.9987(8) 0.4902(3) 0.0561(17) Uani 1 d . . . H8 H 0.2388 1.0028 0.5163 0.067 Uiso 1 calc R . . C9 C 0.2959(2) 1.0003(7) 0.5081(2) 0.0524(16) Uani 1 d . . . H9 H 0.3149 1.0060 0.5468 0.063 Uiso 1 calc R . . C10 C 0.20954(16) 0.9629(6) 0.3348(2) 0.0373(13) Uani 1 d . . . H10A H 0.2234 1.0217 0.3137 0.045 Uiso 1 calc R . . H10B H 0.1817 1.0245 0.3269 0.045 Uiso 1 calc R . . C11 C 0.19874(16) 0.7776(6) 0.3142(2) 0.0343(12) Uani 1 d . . . C12 C 0.14505(16) 0.7352(6) 0.2700(2) 0.0350(12) Uani 1 d . . . C13 C 0.45330(17) 1.0994(7) 0.5881(2) 0.0411(14) Uani 1 d . . . C14 C 0.44215(19) 1.0594(8) 0.6310(2) 0.0507(16) Uani 1 d . . . H14 H 0.4184 1.1187 0.6334 0.061 Uiso 1 calc R . . C15 C 0.46526(19) 0.9337(8) 0.6706(3) 0.0561(17) Uani 1 d . . . H15 H 0.4576 0.9087 0.6999 0.067 Uiso 1 calc R . . C16 C 0.4992(2) 0.8466(9) 0.6668(3) 0.0629(19) Uani 1 d . . . H16 H 0.5147 0.7591 0.6931 0.075 Uiso 1 calc R . . C17 C 0.5108(2) 0.8845(9) 0.6255(3) 0.0638(19) Uani 1 d . . . H17 H 0.5347 0.8247 0.6235 0.077 Uiso 1 calc R . . C18 C 0.48816(19) 1.0092(8) 0.5864(3) 0.0565(17) Uani 1 d . . . H18 H 0.4966 1.0338 0.5577 0.068 Uiso 1 calc R . . C19 C 0.11141(16) 0.8776(6) 0.2538(2) 0.0357(13) Uani 1 d . . . C20 C 0.09252(18) 0.9291(7) 0.2880(2) 0.0463(15) Uani 1 d . . . H20 H 0.1013 0.8742 0.3230 0.056 Uiso 1 calc R . . C21 C 0.06103(19) 1.0593(9) 0.2719(3) 0.0589(18) Uani 1 d . . . H21 H 0.0485 1.0932 0.2959 0.071 Uiso 1 calc R . . C22 C 0.04782(19) 1.1400(8) 0.2212(3) 0.062(2) Uani 1 d . . . H22 H 0.0264 1.2299 0.2103 0.074 Uiso 1 calc R . . C23 C 0.06585(18) 1.0893(8) 0.1869(3) 0.0532(16) Uani 1 d . . . H23 H 0.0569 1.1441 0.1519 0.064 Uiso 1 calc R . . C24 C 0.09695(18) 0.9594(7) 0.2027(2) 0.0483(15) Uani 1 d . . . H24 H 0.1088 0.9249 0.1781 0.058 Uiso 1 calc R . . B3 B 0.4258(2) 1.2093(10) 0.4807(3) 0.0500(18) Uani 1 d . . . H3 H 0.4415 1.0980 0.4693 0.060 Uiso 1 calc R . . B4 B 0.3743(2) 1.2967(9) 0.4339(3) 0.0504(18) Uani 1 d . . . H4 H 0.3557 1.2448 0.3908 0.060 Uiso 1 calc R . . B5 B 0.3465(2) 1.3673(8) 0.4726(3) 0.0508(19) Uani 1 d . . . H5A H 0.3097 1.3633 0.4554 0.061 Uiso 1 calc R . . B6 B 0.3810(2) 1.3207(8) 0.5430(3) 0.0405(15) Uani 1 d . . . H6 H 0.3671 1.2820 0.5723 0.049 Uiso 1 calc R . . B7 B 0.4575(2) 1.3772(9) 0.5249(3) 0.0513(18) Uani 1 d . . . H7A H 0.4943 1.3785 0.5423 0.062 Uiso 1 calc R . . B8 B 0.4233(2) 1.4215(10) 0.4539(3) 0.057(2) Uani 1 d . . . H8A H 0.4372 1.4533 0.4240 0.068 Uiso 1 calc R . . B9 B 0.3742(2) 1.5207(9) 0.4494(3) 0.058(2) Uani 1 d . . . H9A H 0.3558 1.6192 0.4166 0.070 Uiso 1 calc R . . B10 B 0.3783(3) 1.5361(9) 0.5176(3) 0.0546(19) Uani 1 d . . . H10 H 0.3625 1.6445 0.5302 0.066 Uiso 1 calc R . . B11 B 0.4298(2) 1.4501(9) 0.5643(3) 0.0457(17) Uani 1 d . . . H11 H 0.4479 1.5004 0.6077 0.055 Uiso 1 calc R . . B12 B 0.4258(2) 1.5706(9) 0.5059(3) 0.055(2) Uani 1 d . . . H12 H 0.4414 1.7016 0.5105 0.067 Uiso 1 calc R . . B13 B 0.18408(19) 0.7475(8) 0.2451(2) 0.0356(14) Uani 1 d . . . H13 H 0.1847 0.8536 0.2169 0.043 Uiso 1 calc R . . B14 B 0.2331(2) 0.6564(8) 0.2973(3) 0.0422(16) Uani 1 d . . . H14A H 0.2666 0.7008 0.3038 0.051 Uiso 1 calc R . . B15 B 0.2223(2) 0.5978(8) 0.3537(3) 0.0421(16) Uani 1 d . . . H15A H 0.2484 0.6030 0.3976 0.051 Uiso 1 calc R . . B16 B 0.1669(2) 0.6531(8) 0.3363(3) 0.0408(15) Uani 1 d . . . H16A H 0.1563 0.6974 0.3684 0.049 Uiso 1 calc R . . B17 B 0.1432(2) 0.5862(8) 0.2218(3) 0.0408(16) Uani 1 d . . . H17A H 0.1170 0.5839 0.1779 0.049 Uiso 1 calc R . . B18 B 0.1987(2) 0.5326(9) 0.2398(3) 0.0484(17) Uani 1 d . . . H18A H 0.2093 0.4931 0.2074 0.058 Uiso 1 calc R . . B19 B 0.2225(2) 0.4376(8) 0.3061(3) 0.0436(16) Uani 1 d . . . H19 H 0.2486 0.3354 0.3180 0.052 Uiso 1 calc R . . B20 B 0.1812(2) 0.4360(8) 0.3308(3) 0.0466(17) Uani 1 d . . . H20A H 0.1801 0.3326 0.3596 0.056 Uiso 1 calc R . . B21 B 0.1320(2) 0.5245(7) 0.2784(3) 0.0368(14) Uani 1 d . . . H21A H 0.0985 0.4807 0.2722 0.044 Uiso 1 calc R . . B22 B 0.1665(2) 0.3932(8) 0.2598(3) 0.0465(17) Uani 1 d . . . H22A H 0.1558 0.2612 0.2411 0.056 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.028(3) 0.043(3) 0.041(3) 0.001(3) 0.003(2) 0.001(2) C2 0.028(3) 0.043(3) 0.032(3) -0.001(2) 0.004(2) 0.000(2) C3 0.035(3) 0.039(3) 0.052(4) 0.003(3) 0.007(3) 0.002(3) C4 0.034(3) 0.027(3) 0.033(3) 0.001(2) 0.005(2) -0.004(2) C5 0.038(3) 0.031(3) 0.031(3) 0.003(2) 0.012(2) 0.000(2) C6 0.029(3) 0.023(2) 0.041(3) -0.006(2) 0.012(2) -0.003(2) C7 0.043(3) 0.043(3) 0.059(4) -0.009(3) 0.018(3) -0.005(3) C8 0.062(4) 0.065(4) 0.048(4) -0.007(3) 0.030(3) -0.019(3) C9 0.057(4) 0.052(4) 0.037(3) -0.004(3) 0.010(3) -0.021(3) C10 0.026(3) 0.034(3) 0.034(3) -0.002(2) -0.003(2) -0.006(2) C11 0.029(3) 0.036(3) 0.031(3) 0.000(2) 0.006(2) -0.005(2) C12 0.030(3) 0.027(3) 0.040(3) -0.004(2) 0.008(2) -0.002(2) C13 0.030(3) 0.044(3) 0.038(3) -0.008(3) 0.004(2) -0.008(2) C14 0.038(3) 0.056(4) 0.051(4) -0.004(3) 0.013(3) 0.001(3) C15 0.041(4) 0.063(4) 0.049(4) 0.015(3) 0.006(3) 0.001(3) C16 0.044(4) 0.055(4) 0.061(5) 0.004(3) -0.004(3) 0.003(3) C17 0.042(4) 0.079(5) 0.055(4) 0.005(4) 0.007(3) 0.025(3) C18 0.045(4) 0.069(4) 0.049(4) 0.002(3) 0.015(3) 0.017(3) C19 0.024(3) 0.033(3) 0.039(3) -0.003(2) 0.004(2) -0.003(2) C20 0.037(3) 0.050(3) 0.048(4) -0.004(3) 0.015(3) 0.002(3) C21 0.037(3) 0.066(4) 0.067(5) -0.011(4) 0.017(3) 0.011(3) C22 0.027(3) 0.050(4) 0.083(5) -0.009(4) 0.001(3) 0.009(3) C23 0.034(3) 0.051(4) 0.056(4) -0.001(3) 0.002(3) 0.004(3) C24 0.038(3) 0.047(3) 0.044(4) -0.004(3) 0.003(3) 0.005(3) B3 0.049(4) 0.058(4) 0.043(4) -0.012(3) 0.021(3) -0.010(3) B4 0.042(4) 0.051(4) 0.040(4) 0.005(3) 0.001(3) -0.002(3) B5 0.039(4) 0.036(4) 0.064(5) 0.012(3) 0.010(3) 0.011(3) B6 0.038(4) 0.036(3) 0.045(4) 0.002(3) 0.015(3) 0.008(3) B7 0.042(4) 0.059(4) 0.053(5) -0.004(4) 0.021(3) -0.012(3) B8 0.055(5) 0.065(5) 0.047(4) 0.001(4) 0.019(4) -0.018(4) B9 0.045(4) 0.044(4) 0.074(5) 0.012(4) 0.014(4) 0.001(3) B10 0.066(5) 0.032(3) 0.061(5) 0.001(3) 0.023(4) -0.001(3) B11 0.045(4) 0.046(4) 0.041(4) 0.003(3) 0.014(3) -0.003(3) B12 0.054(4) 0.041(4) 0.060(5) 0.005(3) 0.015(4) -0.012(3) B13 0.036(3) 0.037(3) 0.031(3) 0.000(3) 0.012(3) -0.002(3) B14 0.037(4) 0.042(3) 0.053(4) 0.008(3) 0.025(3) 0.009(3) B15 0.043(4) 0.034(3) 0.039(4) 0.003(3) 0.009(3) 0.001(3) B16 0.047(4) 0.031(3) 0.040(4) 0.007(3) 0.015(3) 0.001(3) B17 0.049(4) 0.036(3) 0.033(4) -0.008(3) 0.014(3) 0.000(3) B18 0.058(4) 0.041(4) 0.055(5) -0.001(3) 0.033(4) 0.006(3) B19 0.044(4) 0.037(3) 0.049(4) 0.003(3) 0.020(3) 0.002(3) B20 0.057(4) 0.031(3) 0.053(4) -0.004(3) 0.025(4) -0.007(3) B21 0.038(3) 0.029(3) 0.045(4) -0.001(3) 0.020(3) -0.002(3) B22 0.045(4) 0.034(3) 0.063(5) -0.006(3) 0.026(3) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C3 1.527(7) . ? C1 B4 1.689(9) . ? C1 B6 1.706(9) . ? C1 C2 1.707(7) . ? C1 B5 1.707(8) . ? C1 B3 1.713(9) . ? C2 C13 1.507(7) . ? C2 B7 1.700(9) . ? C2 B11 1.712(9) . ? C2 B6 1.713(8) . ? C2 B3 1.715(8) . ? C3 C4 1.482(7) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.396(7) . ? C4 C9 1.404(8) . ? C5 C6 1.381(7) . ? C5 H5 0.9500 . ? C6 C7 1.375(8) . ? C6 C10 1.496(7) . ? C7 C8 1.378(8) . ? C7 H7 0.9500 . ? C8 C9 1.384(8) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C11 1.515(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 B14 1.699(8) . ? C11 C12 1.706(7) . ? C11 B13 1.711(8) . ? C11 B15 1.713(8) . ? C11 B16 1.729(8) . ? C12 C19 1.500(7) . ? C12 B17 1.708(8) . ? C12 B16 1.719(8) . ? C12 B21 1.722(8) . ? C12 B13 1.722(8) . ? C13 C18 1.385(8) . ? C13 C14 1.393(8) . ? C14 C15 1.394(8) . ? C14 H14 0.9500 . ? C15 C16 1.370(9) . ? C15 H15 0.9500 . ? C16 C17 1.360(9) . ? C16 H16 0.9500 . ? C17 C18 1.379(9) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.384(8) . ? C19 C24 1.388(8) . ? C20 C21 1.386(8) . ? C20 H20 0.9500 . ? C21 C22 1.377(9) . ? C21 H21 0.9500 . ? C22 C23 1.365(9) . ? C22 H22 0.9500 . ? C23 C24 1.375(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? B3 B7 1.762(9) . ? B3 B8 1.771(11) . ? B3 B4 1.772(10) . ? B3 H3 1.1200 . ? B4 B5 1.760(11) . ? B4 B9 1.774(10) . ? B4 B8 1.781(10) . ? B4 H4 1.1200 . ? B5 B6 1.766(9) . ? B5 B10 1.779(10) . ? B5 B9 1.780(10) . ? B5 H5A 1.1200 . ? B6 B10 1.780(9) . ? B6 B11 1.791(9) . ? B6 H6 1.1200 . ? B7 B8 1.773(10) . ? B7 B12 1.773(10) . ? B7 B11 1.784(10) . ? B7 H7A 1.1200 . ? B8 B9 1.779(11) . ? B8 B12 1.780(11) . ? B8 H8A 1.1200 . ? B9 B12 1.777(10) . ? B9 B10 1.778(11) . ? B9 H9A 1.1200 . ? B10 B11 1.765(10) . ? B10 B12 1.784(11) . ? B10 H10 1.1200 . ? B11 B12 1.775(10) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? B13 B18 1.750(9) . ? B13 B17 1.756(9) . ? B13 B14 1.778(9) . ? B13 H13 1.1200 . ? B14 B18 1.752(10) . ? B14 B19 1.760(9) . ? B14 B15 1.764(9) . ? B14 H14A 1.1200 . ? B15 B20 1.764(9) . ? B15 B16 1.770(9) . ? B15 B19 1.777(9) . ? B15 H15A 1.1200 . ? B16 B20 1.764(9) . ? B16 B21 1.782(9) . ? B16 H16A 1.1200 . ? B17 B18 1.766(9) . ? B17 B22 1.778(9) . ? B17 B21 1.782(9) . ? B17 H17A 1.1200 . ? B18 B19 1.758(10) . ? B18 B22 1.769(10) . ? B18 H18A 1.1200 . ? B19 B22 1.781(9) . ? B19 B20 1.788(10) . ? B19 H19 1.1200 . ? B20 B21 1.774(9) . ? B20 B22 1.777(10) . ? B20 H20A 1.1200 . ? B21 B22 1.773(9) . ? B21 H21A 1.1200 . ? B22 H22A 1.1200 . ? 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_3 _geom_angle_publ_flag C3 C1 B4 121.9(5) . . ? C3 C1 B6 118.4(5) . . ? B4 C1 B6 113.4(4) . . ? C3 C1 C2 117.0(4) . . ? B4 C1 C2 110.1(4) . . ? B6 C1 C2 60.2(3) . . ? C3 C1 B5 123.8(5) . . ? B4 C1 B5 62.4(4) . . ? B6 C1 B5 62.3(4) . . ? C2 C1 B5 109.8(4) . . ? C3 C1 B3 115.6(5) . . ? B4 C1 B3 62.8(4) . . ? B6 C1 B3 112.0(4) . . ? C2 C1 B3 60.2(3) . . ? B5 C1 B3 113.6(5) . . ? C13 C2 B7 119.6(4) . . ? C13 C2 C1 119.7(4) . . ? B7 C2 C1 109.8(4) . . ? C13 C2 B11 121.4(4) . . ? B7 C2 B11 63.0(4) . . ? C1 C2 B11 110.3(4) . . ? C13 C2 B6 119.5(5) . . ? B7 C2 B6 114.1(5) . . ? C1 C2 B6 59.9(3) . . ? B11 C2 B6 63.1(4) . . ? C13 C2 B3 116.7(5) . . ? B7 C2 B3 62.1(4) . . ? C1 C2 B3 60.1(3) . . ? B11 C2 B3 113.6(4) . . ? B6 C2 B3 111.6(4) . . ? C4 C3 C1 113.3(4) . . ? C4 C3 H3A 108.9 . . ? C1 C3 H3A 108.9 . . ? C4 C3 H3B 108.9 . . ? C1 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? C5 C4 C9 116.5(5) . . ? C5 C4 C3 121.3(5) . . ? C9 C4 C3 122.2(5) . . ? C6 C5 C4 123.3(5) . . ? C6 C5 H5 118.4 . . ? C4 C5 H5 118.4 . . ? C7 C6 C5 117.8(5) . . ? C7 C6 C10 121.5(5) . . ? C5 C6 C10 120.7(5) . . ? C6 C7 C8 121.6(6) . . ? C6 C7 H7 119.2 . . ? C8 C7 H7 119.2 . . ? C7 C8 C9 119.5(6) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C8 C9 C4 121.2(5) . . ? C8 C9 H9 119.4 . . ? C4 C9 H9 119.4 . . ? C6 C10 C11 114.5(4) . . ? C6 C10 H10A 108.6 . . ? C11 C10 H10A 108.6 . . ? C6 C10 H10B 108.6 . . ? C11 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C10 C11 B14 122.1(4) . . ? C10 C11 C12 116.5(4) . . ? B14 C11 C12 110.6(4) . . ? C10 C11 B13 115.6(4) . . ? B14 C11 B13 62.9(4) . . ? C12 C11 B13 60.5(3) . . ? C10 C11 B15 124.2(4) . . ? B14 C11 B15 62.3(4) . . ? C12 C11 B15 109.7(4) . . ? B13 C11 B15 113.3(4) . . ? C10 C11 B16 118.8(5) . . ? B14 C11 B16 112.8(4) . . ? C12 C11 B16 60.0(3) . . ? B13 C11 B16 111.7(4) . . ? B15 C11 B16 61.9(3) . . ? C19 C12 C11 120.0(4) . . ? C19 C12 B17 120.1(4) . . ? C11 C12 B17 109.2(4) . . ? C19 C12 B16 119.6(5) . . ? C11 C12 B16 60.6(3) . . ? B17 C12 B16 113.1(4) . . ? C19 C12 B21 121.5(4) . . ? C11 C12 B21 110.2(4) . . ? B17 C12 B21 62.6(3) . . ? B16 C12 B21 62.4(3) . . ? C19 C12 B13 117.3(4) . . ? C11 C12 B13 59.8(3) . . ? B17 C12 B13 61.5(3) . . ? B16 C12 B13 111.6(4) . . ? B21 C12 B13 112.7(4) . . ? C18 C13 C14 117.3(5) . . ? C18 C13 C2 121.3(5) . . ? C14 C13 C2 121.4(5) . . ? C13 C14 C15 121.2(6) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 119.4(7) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C17 C16 C15 120.4(6) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.4(6) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C13 121.3(6) . . ? C17 C18 H18 119.3 . . ? C13 C18 H18 119.3 . . ? C20 C19 C24 117.3(5) . . ? C20 C19 C12 121.9(5) . . ? C24 C19 C12 120.7(5) . . ? C19 C20 C21 121.0(6) . . ? C19 C20 H20 119.5 . . ? C21 C20 H20 119.5 . . ? C22 C21 C20 120.4(6) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C23 C22 C21 119.3(6) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 120.4(6) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C19 121.6(6) . . ? C23 C24 H24 119.2 . . ? C19 C24 H24 119.2 . . ? C1 B3 C2 59.7(3) . . ? C1 B3 B7 106.7(5) . . ? C2 B3 B7 58.5(4) . . ? C1 B3 B8 105.7(5) . . ? C2 B3 B8 105.6(5) . . ? B7 B3 B8 60.2(4) . . ? C1 B3 B4 58.0(4) . . ? C2 B3 B4 106.0(5) . . ? B7 B3 B4 108.4(5) . . ? B8 B3 B4 60.3(4) . . ? C1 B3 H3 123.2 . . ? C2 B3 H3 123.4 . . ? B7 B3 H3 121.7 . . ? B8 B3 H3 122.6 . . ? B4 B3 H3 122.2 . . ? C1 B4 B5 59.3(4) . . ? C1 B4 B3 59.3(4) . . ? B5 B4 B3 108.2(5) . . ? C1 B4 B9 106.3(5) . . ? B5 B4 B9 60.5(4) . . ? B3 B4 B9 107.8(5) . . ? C1 B4 B8 106.3(5) . . ? B5 B4 B8 108.7(5) . . ? B3 B4 B8 59.8(4) . . ? B9 B4 B8 60.1(4) . . ? C1 B4 H4 123.4 . . ? B5 B4 H4 121.1 . . ? B3 B4 H4 121.8 . . ? B9 B4 H4 122.0 . . ? B8 B4 H4 121.9 . . ? C1 B5 B4 58.3(4) . . ? C1 B5 B6 58.8(3) . . ? B4 B5 B6 107.2(5) . . ? C1 B5 B10 105.7(5) . . ? B4 B5 B10 107.9(5) . . ? B6 B5 B10 60.3(4) . . ? C1 B5 B9 105.2(5) . . ? B4 B5 B9 60.1(4) . . ? B6 B5 B9 107.9(5) . . ? B10 B5 B9 59.9(4) . . ? C1 B5 H5A 124.3 . . ? B4 B5 H5A 122.0 . . ? B6 B5 H5A 121.7 . . ? B10 B5 H5A 122.0 . . ? B9 B5 H5A 122.2 . . ? C1 B6 C2 59.9(3) . . ? C1 B6 B5 58.9(4) . . ? C2 B6 B5 106.9(5) . . ? C1 B6 B10 105.6(5) . . ? C2 B6 B10 104.8(5) . . ? B5 B6 B10 60.2(4) . . ? C1 B6 B11 106.6(5) . . ? C2 B6 B11 58.4(3) . . ? B5 B6 B11 108.1(5) . . ? B10 B6 B11 59.2(4) . . ? C1 B6 H6 122.9 . . ? C2 B6 H6 123.3 . . ? B5 B6 H6 121.6 . . ? B10 B6 H6 123.3 . . ? B11 B6 H6 122.2 . . ? C2 B7 B3 59.4(4) . . ? C2 B7 B8 106.2(5) . . ? B3 B7 B8 60.1(4) . . ? C2 B7 B12 105.6(5) . . ? B3 B7 B12 108.1(5) . . ? B8 B7 B12 60.3(4) . . ? C2 B7 B11 58.8(4) . . ? B3 B7 B11 107.9(5) . . ? B8 B7 B11 108.2(5) . . ? B12 B7 B11 59.9(4) . . ? C2 B7 H7A 123.8 . . ? B3 B7 H7A 121.4 . . ? B8 B7 H7A 121.8 . . ? B12 B7 H7A 122.2 . . ? B11 B7 H7A 121.7 . . ? B3 B8 B7 59.6(4) . . ? B3 B8 B9 107.6(5) . . ? B7 B8 B9 107.7(6) . . ? B3 B8 B12 107.4(5) . . ? B7 B8 B12 59.9(4) . . ? B9 B8 B12 59.9(4) . . ? B3 B8 B4 59.8(4) . . ? B7 B8 B4 107.5(5) . . ? B9 B8 B4 59.8(4) . . ? B12 B8 B4 107.6(5) . . ? B3 B8 H8A 122.1 . . ? B7 B8 H8A 122.0 . . ? B9 B8 H8A 121.9 . . ? B12 B8 H8A 122.0 . . ? B4 B8 H8A 122.0 . . ? B4 B9 B12 108.0(5) . . ? B4 B9 B10 107.3(5) . . ? B12 B9 B10 60.2(4) . . ? B4 B9 B8 60.1(4) . . ? B12 B9 B8 60.1(4) . . ? B10 B9 B8 108.0(5) . . ? B4 B9 B5 59.4(4) . . ? B12 B9 B5 108.3(5) . . ? B10 B9 B5 60.0(4) . . ? B8 B9 B5 107.9(5) . . ? B4 B9 H9A 122.2 . . ? B12 B9 H9A 121.4 . . ? B10 B9 H9A 121.9 . . ? B8 B9 H9A 121.6 . . ? B5 B9 H9A 121.8 . . ? B11 B10 B9 108.2(5) . . ? B11 B10 B5 108.7(5) . . ? B9 B10 B5 60.1(4) . . ? B11 B10 B6 60.7(4) . . ? B9 B10 B6 107.4(5) . . ? B5 B10 B6 59.5(4) . . ? B11 B10 B12 60.0(4) . . ? B9 B10 B12 59.9(4) . . ? B5 B10 B12 108.1(5) . . ? B6 B10 B12 107.9(5) . . ? B11 B10 H10 121.1 . . ? B9 B10 H10 122.0 . . ? B5 B10 H10 121.6 . . ? B6 B10 H10 122.0 . . ? B12 B10 H10 121.8 . . ? C2 B11 B10 105.5(5) . . ? C2 B11 B12 105.1(5) . . ? B10 B11 B12 60.5(4) . . ? C2 B11 B7 58.2(4) . . ? B10 B11 B7 107.9(5) . . ? B12 B11 B7 59.8(4) . . ? C2 B11 B6 58.5(3) . . ? B10 B11 B6 60.1(4) . . ? B12 B11 B6 107.8(5) . . ? B7 B11 B6 106.5(5) . . ? C2 B11 H11 124.5 . . ? B10 B11 H11 121.8 . . ? B12 B11 H11 122.1 . . ? B7 B11 H11 122.4 . . ? B6 B11 H11 122.1 . . ? B7 B12 B11 60.4(4) . . ? B7 B12 B9 107.8(5) . . ? B11 B12 B9 107.8(5) . . ? B7 B12 B8 59.9(4) . . ? B11 B12 B8 108.3(5) . . ? B9 B12 B8 60.0(4) . . ? B7 B12 B10 107.5(5) . . ? B11 B12 B10 59.5(4) . . ? B9 B12 B10 59.9(4) . . ? B8 B12 B10 107.7(5) . . ? B7 B12 H12 121.8 . . ? B11 B12 H12 121.6 . . ? B9 B12 H12 121.8 . . ? B8 B12 H12 121.6 . . ? B10 B12 H12 122.2 . . ? C11 B13 C12 59.6(3) . . ? C11 B13 B18 105.0(4) . . ? C12 B13 B18 105.6(4) . . ? C11 B13 B17 106.8(4) . . ? C12 B13 B17 58.8(3) . . ? B18 B13 B17 60.5(4) . . ? C11 B13 B14 58.3(3) . . ? C12 B13 B14 106.3(4) . . ? B18 B13 B14 59.5(4) . . ? B17 B13 B14 108.4(4) . . ? C11 B13 H13 123.4 . . ? C12 B13 H13 123.1 . . ? B18 B13 H13 123.1 . . ? B17 B13 H13 121.4 . . ? B14 B13 H13 122.2 . . ? C11 B14 B18 105.4(4) . . ? C11 B14 B19 106.6(5) . . ? B18 B14 B19 60.1(4) . . ? C11 B14 B15 59.2(3) . . ? B18 B14 B15 107.9(5) . . ? B19 B14 B15 60.5(4) . . ? C11 B14 B13 58.9(3) . . ? B18 B14 B13 59.4(4) . . ? B19 B14 B13 108.0(5) . . ? B15 B14 B13 107.7(4) . . ? C11 B14 H14A 123.6 . . ? B18 B14 H14A 122.5 . . ? B19 B14 H14A 121.6 . . ? B15 B14 H14A 121.5 . . ? B13 B14 H14A 122.0 . . ? C11 B15 B20 106.0(4) . . ? C11 B15 B14 58.5(3) . . ? B20 B15 B14 108.1(5) . . ? C11 B15 B16 59.5(3) . . ? B20 B15 B16 59.9(4) . . ? B14 B15 B16 107.8(4) . . ? C11 B15 B19 105.3(4) . . ? B20 B15 B19 60.7(4) . . ? B14 B15 B19 59.6(4) . . ? B16 B15 B19 108.3(5) . . ? C11 B15 H15A 124.0 . . ? B20 B15 H15A 121.8 . . ? B14 B15 H15A 121.9 . . ? B16 B15 H15A 121.4 . . ? B19 B15 H15A 122.1 . . ? C12 B16 C11 59.3(3) . . ? C12 B16 B20 105.7(5) . . ? C11 B16 B20 105.3(5) . . ? C12 B16 B15 106.5(5) . . ? C11 B16 B15 58.6(3) . . ? B20 B16 B15 59.9(4) . . ? C12 B16 B21 58.9(3) . . ? C11 B16 B21 106.4(4) . . ? B20 B16 B21 60.0(4) . . ? B15 B16 B21 108.3(5) . . ? C12 B16 H16A 123.1 . . ? C11 B16 H16A 123.5 . . ? B20 B16 H16A 123.0 . . ? B15 B16 H16A 121.9 . . ? B21 B16 H16A 121.8 . . ? C12 B17 B13 59.6(3) . . ? C12 B17 B18 105.6(4) . . ? B13 B17 B18 59.6(4) . . ? C12 B17 B22 105.6(4) . . ? B13 B17 B22 107.9(4) . . ? B18 B17 B22 59.9(4) . . ? C12 B17 B21 59.1(3) . . ? B13 B17 B21 108.3(4) . . ? B18 B17 B21 107.6(5) . . ? B22 B17 B21 59.7(4) . . ? C12 B17 H17A 123.7 . . ? B13 B17 H17A 121.4 . . ? B18 B17 H17A 122.5 . . ? B22 B17 H17A 122.4 . . ? B21 B17 H17A 121.6 . . ? B13 B18 B14 61.0(4) . . ? B13 B18 B19 109.3(5) . . ? B14 B18 B19 60.2(4) . . ? B13 B18 B17 59.9(3) . . ? B14 B18 B17 109.2(5) . . ? B19 B18 B17 109.4(5) . . ? B13 B18 B22 108.5(5) . . ? B14 B18 B22 108.8(5) . . ? B19 B18 B22 60.7(4) . . ? B17 B18 B22 60.4(4) . . ? B13 B18 H18A 121.2 . . ? B14 B18 H18A 121.0 . . ? B19 B18 H18A 120.8 . . ? B17 B18 H18A 121.1 . . ? B22 B18 H18A 121.4 . . ? B18 B19 B14 59.7(4) . . ? B18 B19 B15 107.1(5) . . ? B14 B19 B15 59.8(4) . . ? B18 B19 B22 60.0(4) . . ? B14 B19 B22 107.9(5) . . ? B15 B19 B22 107.3(5) . . ? B18 B19 B20 107.0(5) . . ? B14 B19 B20 107.2(5) . . ? B15 B19 B20 59.3(4) . . ? B22 B19 B20 59.7(4) . . ? B18 B19 H19 122.2 . . ? B14 B19 H19 121.9 . . ? B15 B19 H19 122.3 . . ? B22 B19 H19 121.8 . . ? B20 B19 H19 122.4 . . ? B15 B20 B16 60.2(4) . . ? B15 B20 B21 108.9(4) . . ? B16 B20 B21 60.5(4) . . ? B15 B20 B22 108.1(5) . . ? B16 B20 B22 107.9(5) . . ? B21 B20 B22 59.9(4) . . ? B15 B20 B19 60.0(4) . . ? B16 B20 B19 108.1(5) . . ? B21 B20 B19 108.3(5) . . ? B22 B20 B19 59.9(4) . . ? B15 B20 H20A 121.4 . . ? B16 B20 H20A 121.6 . . ? B21 B20 H20A 121.2 . . ? B22 B20 H20A 121.9 . . ? B19 B20 H20A 121.7 . . ? C12 B21 B22 105.2(4) . . ? C12 B21 B20 105.1(4) . . ? B22 B21 B20 60.1(4) . . ? C12 B21 B17 58.3(3) . . ? B22 B21 B17 60.0(4) . . ? B20 B21 B17 107.6(5) . . ? C12 B21 B16 58.7(3) . . ? B22 B21 B16 107.3(4) . . ? B20 B21 B16 59.5(3) . . ? B17 B21 B16 106.7(4) . . ? C12 B21 H21A 124.3 . . ? B22 B21 H21A 122.2 . . ? B20 B21 H21A 122.3 . . ? B17 B21 H21A 122.1 . . ? B16 B21 H21A 122.3 . . ? B18 B22 B21 107.8(4) . . ? B18 B22 B20 107.1(5) . . ? B21 B22 B20 60.0(4) . . ? B18 B22 B17 59.7(4) . . ? B21 B22 B17 60.2(4) . . ? B20 B22 B17 107.7(4) . . ? B18 B22 B19 59.4(4) . . ? B21 B22 B19 108.7(5) . . ? B20 B22 B19 60.3(4) . . ? B17 B22 B19 107.9(4) . . ? B18 B22 H22A 122.4 . . ? B21 B22 H22A 121.3 . . ? B20 B22 H22A 122.0 . . ? B17 B22 H22A 121.8 . . ? B19 B22 H22A 121.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.510 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.072 #===END