# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k110211 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H24 B10' _chemical_formula_sum 'C20 H24 B10' _chemical_formula_weight 372.49 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 orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.2745(7) _cell_length_b 15.5626(13) _cell_length_c 16.2094(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2087.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5963 _cell_measurement_theta_min 2.462 _cell_measurement_theta_max 28.211 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.185 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9941 _exptl_absorpt_correction_T_max 0.9970 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21438 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0223 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 28.34 _reflns_number_total 5180 _reflns_number_gt 4844 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2000)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2000)' _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 'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.1693P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(2) _refine_ls_number_reflns 5180 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1190 _refine_ls_wR_factor_gt 0.1155 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.51497(17) 0.32724(9) 0.31467(8) 0.0256(3) Uani 1 1 d . . . B4 B 0.70873(18) 0.28790(9) 0.34395(9) 0.0319(3) Uani 1 1 d . . . H4 H 0.7348 0.2186 0.3457 0.038 Uiso 1 1 calc R . . B5 B 0.85605(18) 0.36441(10) 0.31210(10) 0.0328(3) Uani 1 1 d . . . H5 H 0.9783 0.3452 0.2928 0.039 Uiso 1 1 calc R . . B6 B 0.75116(17) 0.45006(9) 0.26437(9) 0.0280(3) Uani 1 1 d . . . H6 H 0.8041 0.4861 0.2126 0.034 Uiso 1 1 calc R . . B7 B 0.62728(19) 0.50113(9) 0.33890(9) 0.0323(3) Uani 1 1 d . . . H7 H 0.6008 0.5704 0.3370 0.039 Uiso 1 1 calc R . . B8 B 0.48066(19) 0.42423(10) 0.37031(8) 0.0309(3) Uani 1 1 d . . . H8 H 0.3581 0.4434 0.3891 0.037 Uiso 1 1 calc R . . B9 B 0.5827(2) 0.33761(10) 0.41790(9) 0.0348(3) Uani 1 1 d . . . H9 H 0.5268 0.3005 0.4681 0.042 Uiso 1 1 calc R . . B10 B 0.7935(2) 0.36076(11) 0.41639(10) 0.0380(3) Uani 1 1 d . . . H10 H 0.8752 0.3388 0.4656 0.046 Uiso 1 1 calc R . . B11 B 0.8210(2) 0.46176(10) 0.36690(10) 0.0352(3) Uani 1 1 d . . . H11 H 0.9204 0.5055 0.3833 0.042 Uiso 1 1 calc R . . B12 B 0.6526(2) 0.44496(11) 0.43317(9) 0.0379(3) Uani 1 1 d . . . H12 H 0.6427 0.4776 0.4932 0.046 Uiso 1 1 calc R . . C1 C 0.68597(15) 0.34434(7) 0.25361(8) 0.0271(2) Uani 1 1 d . . . C2 C 0.54694(14) 0.42845(7) 0.26999(7) 0.0260(2) Uani 1 1 d . . . C13 C 0.70840(15) 0.29804(8) 0.17194(8) 0.0305(3) Uani 1 1 d . . . C14 C 0.67673(19) 0.20992(9) 0.16644(9) 0.0392(3) Uani 1 1 d . . . H14 H 0.6299 0.1817 0.2110 0.047 Uiso 1 1 calc R . . C15 C 0.7138(2) 0.16409(12) 0.09593(11) 0.0506(4) Uani 1 1 d . . . H15 H 0.6919 0.1055 0.0936 0.061 Uiso 1 1 calc R . . C16 C 0.7830(3) 0.20465(13) 0.02893(11) 0.0557(4) Uani 1 1 d . . . H16 H 0.8072 0.1737 -0.0186 0.067 Uiso 1 1 calc R . . C17 C 0.8159(3) 0.29129(13) 0.03300(10) 0.0573(5) Uani 1 1 d . . . H17 H 0.8628 0.3189 -0.0119 0.069 Uiso 1 1 calc R . . C18 C 0.7796(2) 0.33786(11) 0.10389(9) 0.0445(4) Uani 1 1 d . . . H18 H 0.8030 0.3963 0.1059 0.053 Uiso 1 1 calc R . . C19 C 0.43678(15) 0.46120(8) 0.20230(8) 0.0279(2) Uani 1 1 d . . . C20 C 0.26982(17) 0.45980(10) 0.21316(9) 0.0385(3) Uani 1 1 d . . . H20 H 0.2263 0.4359 0.2608 0.046 Uiso 1 1 calc R . . C21 C 0.16802(18) 0.49368(12) 0.15360(11) 0.0474(4) Uani 1 1 d . . . H21 H 0.0568 0.4922 0.1618 0.057 Uiso 1 1 calc R . . C22 C 0.2290(2) 0.52935(12) 0.08260(10) 0.0465(4) Uani 1 1 d . . . H22 H 0.1598 0.5515 0.0427 0.056 Uiso 1 1 calc R . . C23 C 0.3937(2) 0.53180(14) 0.07138(11) 0.0559(5) Uani 1 1 d . . . H23 H 0.4361 0.5560 0.0236 0.067 Uiso 1 1 calc R . . C24 C 0.49663(18) 0.49862(12) 0.13053(10) 0.0471(4) Uani 1 1 d . . . H24 H 0.6077 0.5013 0.1222 0.057 Uiso 1 1 calc R . . C25 C 0.36804(16) 0.26974(8) 0.28858(8) 0.0290(3) Uani 1 1 d . . . C26 C 0.28194(18) 0.22647(10) 0.35033(9) 0.0378(3) Uani 1 1 d . . . H26 H 0.3160 0.2309 0.4048 0.045 Uiso 1 1 calc R . . C27 C 0.14706(19) 0.17722(10) 0.33194(9) 0.0412(3) Uani 1 1 d . . . H27 H 0.0926 0.1488 0.3741 0.049 Uiso 1 1 calc R . . C28 C 0.09299(17) 0.16998(10) 0.25209(10) 0.0398(3) Uani 1 1 d . . . H28 H 0.0020 0.1372 0.2401 0.048 Uiso 1 1 calc R . . C29 C 0.17551(19) 0.21200(10) 0.18982(9) 0.0389(3) Uani 1 1 d . . . H29 H 0.1397 0.2074 0.1356 0.047 Uiso 1 1 calc R . . C30 C 0.31136(18) 0.26097(9) 0.20756(8) 0.0352(3) Uani 1 1 d . . . H30 H 0.3658 0.2885 0.1649 0.042 Uiso 1 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 B3 0.0307(6) 0.0261(6) 0.0199(5) 0.0039(5) 0.0018(5) -0.0046(5) B4 0.0343(7) 0.0305(7) 0.0309(6) 0.0070(5) -0.0067(5) -0.0033(6) B5 0.0279(6) 0.0319(7) 0.0387(7) 0.0050(6) -0.0068(5) -0.0023(5) B6 0.0235(6) 0.0259(6) 0.0347(7) 0.0030(5) -0.0002(5) -0.0036(5) B7 0.0335(7) 0.0279(7) 0.0355(7) -0.0039(5) 0.0015(6) -0.0058(5) B8 0.0358(7) 0.0323(7) 0.0247(6) -0.0031(5) 0.0057(5) -0.0062(6) B9 0.0438(8) 0.0374(7) 0.0233(6) 0.0035(5) -0.0025(6) -0.0097(6) B10 0.0414(8) 0.0400(8) 0.0327(7) 0.0059(6) -0.0106(6) -0.0083(7) B11 0.0349(7) 0.0345(7) 0.0362(7) 0.0001(6) -0.0070(6) -0.0082(6) B12 0.0438(8) 0.0413(8) 0.0287(6) -0.0040(6) -0.0028(6) -0.0114(7) C1 0.0251(5) 0.0257(6) 0.0304(5) 0.0040(4) 0.0007(4) -0.0016(4) C2 0.0248(5) 0.0254(5) 0.0278(5) 0.0026(4) 0.0042(4) -0.0025(4) C13 0.0251(5) 0.0334(6) 0.0332(6) 0.0025(5) 0.0006(5) 0.0004(5) C14 0.0395(7) 0.0354(7) 0.0429(7) 0.0007(6) 0.0059(6) -0.0054(6) C15 0.0580(10) 0.0421(8) 0.0518(9) -0.0082(7) 0.0047(7) -0.0053(7) C16 0.0644(11) 0.0631(11) 0.0397(8) -0.0122(7) 0.0080(8) -0.0041(9) C17 0.0708(12) 0.0655(11) 0.0356(7) 0.0017(7) 0.0114(8) -0.0150(10) C18 0.0535(9) 0.0441(8) 0.0360(7) 0.0062(6) 0.0053(6) -0.0088(7) C19 0.0251(6) 0.0267(5) 0.0319(6) 0.0025(5) 0.0026(5) -0.0014(4) C20 0.0280(6) 0.0452(8) 0.0422(7) 0.0083(6) 0.0059(5) -0.0014(5) C21 0.0254(6) 0.0588(10) 0.0579(9) 0.0061(8) -0.0005(6) 0.0019(6) C22 0.0383(8) 0.0569(10) 0.0443(8) 0.0079(7) -0.0059(6) 0.0075(7) C23 0.0414(9) 0.0825(13) 0.0439(8) 0.0283(8) 0.0036(7) 0.0020(9) C24 0.0261(6) 0.0709(11) 0.0444(8) 0.0224(7) 0.0055(6) 0.0007(6) C25 0.0318(6) 0.0269(5) 0.0284(5) 0.0025(4) 0.0032(5) 0.0003(5) C26 0.0431(7) 0.0397(7) 0.0305(6) 0.0074(5) 0.0014(5) -0.0065(6) C27 0.0406(7) 0.0398(7) 0.0433(7) 0.0065(6) 0.0071(6) -0.0069(6) C28 0.0327(6) 0.0338(7) 0.0530(8) -0.0042(6) -0.0008(6) 0.0008(5) C29 0.0407(7) 0.0393(7) 0.0367(7) -0.0060(5) -0.0040(6) 0.0030(6) C30 0.0409(7) 0.0362(6) 0.0284(6) 0.0009(5) 0.0047(5) 0.0007(5) _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 B3 C25 1.5678(19) . ? B3 C1 1.7471(18) . ? B3 C2 1.7536(17) . ? B3 B9 1.7719(19) . ? B3 B4 1.781(2) . ? B3 B8 1.781(2) . ? B4 C1 1.7179(19) . ? B4 B9 1.767(2) . ? B4 B10 1.777(2) . ? B4 B5 1.780(2) . ? B4 H4 1.1000 . ? B5 C1 1.7254(19) . ? B5 B6 1.769(2) . ? B5 B10 1.769(2) . ? B5 B11 1.780(2) . ? B5 H5 1.1000 . ? B6 C2 1.7254(18) . ? B6 C1 1.7401(18) . ? B6 B11 1.769(2) . ? B6 B7 1.773(2) . ? B6 H6 1.1000 . ? B7 C2 1.7230(19) . ? B7 B12 1.773(2) . ? B7 B11 1.775(2) . ? B7 B8 1.779(2) . ? B7 H7 1.1000 . ? B8 C2 1.7174(17) . ? B8 B9 1.768(2) . ? B8 B12 1.780(2) . ? B8 H8 1.1000 . ? B9 B10 1.781(2) . ? B9 B12 1.785(2) . ? B9 H9 1.1000 . ? B10 B12 1.775(3) . ? B10 B11 1.779(2) . ? B10 H10 1.1000 . ? B11 B12 1.779(2) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C13 1.5187(18) . ? C1 C2 1.7627(17) . ? C2 C19 1.5148(17) . ? C13 C18 1.3956(19) . ? C13 C14 1.399(2) . ? C14 C15 1.382(2) . ? C14 H14 0.9300 . ? C15 C16 1.381(3) . ? C15 H15 0.9300 . ? C16 C17 1.377(3) . ? C16 H16 0.9300 . ? C17 C18 1.391(2) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.3920(18) . ? C19 C20 1.3929(18) . ? C20 C21 1.385(2) . ? C20 H20 0.9300 . ? C21 C22 1.374(2) . ? C21 H21 0.9300 . ? C22 C23 1.375(2) . ? C22 H22 0.9300 . ? C23 C24 1.383(2) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.4010(18) . ? C25 C30 1.4012(18) . ? C26 C27 1.386(2) . ? C26 H26 0.9300 . ? C27 C28 1.374(2) . ? C27 H27 0.9300 . ? C28 C29 1.383(2) . ? C28 H28 0.9300 . ? C29 C30 1.388(2) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C25 B3 C1 124.20(10) . . ? C25 B3 C2 121.22(10) . . ? C1 B3 C2 60.47(7) . . ? C25 B3 B9 123.50(10) . . ? C1 B3 B9 105.37(10) . . ? C2 B3 B9 105.10(9) . . ? C25 B3 B4 125.02(10) . . ? C1 B3 B4 58.27(8) . . ? C2 B3 B4 106.44(9) . . ? B9 B3 B4 59.66(9) . . ? C25 B3 B8 119.78(11) . . ? C1 B3 B8 106.67(9) . . ? C2 B3 B8 58.13(7) . . ? B9 B3 B8 59.67(8) . . ? B4 B3 B8 107.46(10) . . ? C1 B4 B9 106.84(10) . . ? C1 B4 B10 106.28(10) . . ? B9 B4 B10 60.35(9) . . ? C1 B4 B5 59.07(8) . . ? B9 B4 B5 107.94(11) . . ? B10 B4 B5 59.64(9) . . ? C1 B4 B3 59.89(7) . . ? B9 B4 B3 59.93(8) . . ? B10 B4 B3 108.19(11) . . ? B5 B4 B3 108.02(9) . . ? C1 B4 H4 123.0 . . ? B9 B4 H4 121.8 . . ? B10 B4 H4 122.1 . . ? B5 B4 H4 121.9 . . ? B3 B4 H4 121.4 . . ? C1 B5 B6 59.72(8) . . ? C1 B5 B10 106.30(10) . . ? B6 B5 B10 107.37(11) . . ? C1 B5 B11 107.19(10) . . ? B6 B5 B11 59.81(8) . . ? B10 B5 B11 60.18(9) . . ? C1 B5 B4 58.66(8) . . ? B6 B5 B4 107.14(10) . . ? B10 B5 B4 60.07(9) . . ? B11 B5 B4 108.25(11) . . ? C1 B5 H5 123.0 . . ? B6 B5 H5 122.1 . . ? B10 B5 H5 122.2 . . ? B11 B5 H5 121.5 . . ? B4 B5 H5 122.0 . . ? C2 B6 C1 61.15(7) . . ? C2 B6 B5 108.10(10) . . ? C1 B6 B5 58.90(8) . . ? C2 B6 B11 106.89(10) . . ? C1 B6 B11 107.03(10) . . ? B5 B6 B11 60.41(9) . . ? C2 B6 B7 59.00(8) . . ? C1 B6 B7 108.24(9) . . ? B5 B6 B7 108.88(10) . . ? B11 B6 B7 60.17(9) . . ? C2 B6 H6 122.0 . . ? C1 B6 H6 121.9 . . ? B5 B6 H6 121.5 . . ? B11 B6 H6 122.3 . . ? B7 B6 H6 121.5 . . ? C2 B7 B6 59.13(7) . . ? C2 B7 B12 106.30(10) . . ? B6 B7 B12 107.33(11) . . ? C2 B7 B11 106.71(10) . . ? B6 B7 B11 59.82(9) . . ? B12 B7 B11 60.17(9) . . ? C2 B7 B8 58.71(7) . . ? B6 B7 B8 106.73(10) . . ? B12 B7 B8 60.15(9) . . ? B11 B7 B8 108.09(11) . . ? C2 B7 H7 123.2 . . ? B6 B7 H7 122.4 . . ? B12 B7 H7 122.0 . . ? B11 B7 H7 121.7 . . ? B8 B7 H7 122.1 . . ? C2 B8 B9 106.84(10) . . ? C2 B8 B7 59.03(7) . . ? B9 B8 B7 108.19(11) . . ? C2 B8 B12 106.25(10) . . ? B9 B8 B12 60.43(9) . . ? B7 B8 B12 59.77(9) . . ? C2 B8 B3 60.13(7) . . ? B9 B8 B3 59.91(8) . . ? B7 B8 B3 108.45(10) . . ? B12 B8 B3 108.43(11) . . ? C2 B8 H8 123.1 . . ? B9 B8 H8 121.8 . . ? B7 B8 H8 121.7 . . ? B12 B8 H8 122.0 . . ? B3 B8 H8 121.1 . . ? B4 B9 B8 108.64(9) . . ? B4 B9 B3 60.41(8) . . ? B8 B9 B3 60.42(8) . . ? B4 B9 B10 60.09(9) . . ? B8 B9 B10 107.91(11) . . ? B3 B9 B10 108.37(10) . . ? B4 B9 B12 108.20(11) . . ? B8 B9 B12 60.12(9) . . ? B3 B9 B12 108.58(10) . . ? B10 B9 B12 59.68(10) . . ? B4 B9 H9 121.4 . . ? B8 B9 H9 121.5 . . ? B3 B9 H9 121.2 . . ? B10 B9 H9 121.9 . . ? B12 B9 H9 121.7 . . ? B5 B10 B12 108.36(11) . . ? B5 B10 B4 60.29(9) . . ? B12 B10 B4 108.26(11) . . ? B5 B10 B11 60.22(9) . . ? B12 B10 B11 60.07(10) . . ? B4 B10 B11 108.45(10) . . ? B5 B10 B9 107.83(11) . . ? B12 B10 B9 60.28(10) . . ? B4 B10 B9 59.57(9) . . ? B11 B10 B9 108.08(12) . . ? B5 B10 H10 121.6 . . ? B12 B10 H10 121.4 . . ? B4 B10 H10 121.6 . . ? B11 B10 H10 121.5 . . ? B9 B10 H10 121.9 . . ? B6 B11 B7 60.01(8) . . ? B6 B11 B12 107.23(10) . . ? B7 B11 B12 59.85(9) . . ? B6 B11 B10 106.90(10) . . ? B7 B11 B10 107.72(11) . . ? B12 B11 B10 59.84(10) . . ? B6 B11 B5 59.79(8) . . ? B7 B11 B5 108.25(10) . . ? B12 B11 B5 107.69(11) . . ? B10 B11 B5 59.60(9) . . ? B6 B11 H11 122.3 . . ? B7 B11 H11 121.5 . . ? B12 B11 H11 122.0 . . ? B10 B11 H11 122.3 . . ? B5 B11 H11 121.7 . . ? B7 B12 B10 108.04(11) . . ? B7 B12 B11 59.98(9) . . ? B10 B12 B11 60.10(9) . . ? B7 B12 B8 60.08(8) . . ? B10 B12 B8 107.66(11) . . ? B11 B12 B8 107.89(10) . . ? B7 B12 B9 107.66(10) . . ? B10 B12 B9 60.04(10) . . ? B11 B12 B9 107.92(11) . . ? B8 B12 B9 59.45(9) . . ? B7 B12 H12 121.7 . . ? B10 B12 H12 121.7 . . ? B11 B12 H12 121.7 . . ? B8 B12 H12 122.0 . . ? B9 B12 H12 122.0 . . ? C13 C1 B4 119.14(10) . . ? C13 C1 B5 117.72(10) . . ? B4 C1 B5 62.27(8) . . ? C13 C1 B6 119.88(10) . . ? B4 C1 B6 111.34(10) . . ? B5 C1 B6 61.38(8) . . ? C13 C1 B3 121.37(10) . . ? B4 C1 B3 61.84(8) . . ? B5 C1 B3 112.14(10) . . ? B6 C1 B3 109.77(9) . . ? C13 C1 C2 124.30(10) . . ? B4 C1 C2 108.83(9) . . ? B5 C1 C2 108.37(9) . . ? B6 C1 C2 59.01(7) . . ? B3 C1 C2 59.95(7) . . ? C19 C2 B8 120.44(10) . . ? C19 C2 B7 118.74(10) . . ? B8 C2 B7 62.26(8) . . ? C19 C2 B6 119.04(9) . . ? B8 C2 B6 111.73(10) . . ? B7 C2 B6 61.86(8) . . ? C19 C2 B3 120.71(10) . . ? B8 C2 B3 61.73(8) . . ? B7 C2 B3 112.34(9) . . ? B6 C2 B3 110.16(9) . . ? C19 C2 C1 122.24(9) . . ? B8 C2 C1 108.82(9) . . ? B7 C2 C1 109.47(9) . . ? B6 C2 C1 59.84(7) . . ? B3 C2 C1 59.59(7) . . ? C18 C13 C14 117.64(13) . . ? C18 C13 C1 121.99(12) . . ? C14 C13 C1 119.86(11) . . ? C15 C14 C13 121.15(14) . . ? C15 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C16 C15 C14 120.44(16) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C17 C16 C15 119.47(16) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C16 C17 C18 120.45(16) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C13 120.84(15) . . ? C17 C18 H18 119.6 . . ? C13 C18 H18 119.6 . . ? C24 C19 C20 117.71(13) . . ? C24 C19 C2 122.15(11) . . ? C20 C19 C2 120.00(11) . . ? C21 C20 C19 120.59(13) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 120.96(14) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 119.06(15) . . ? C21 C22 H22 120.5 . . ? C23 C22 H22 120.5 . . ? C22 C23 C24 120.56(15) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C19 121.10(14) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? C26 C25 C30 116.91(12) . . ? C26 C25 B3 118.43(11) . . ? C30 C25 B3 124.61(11) . . ? C27 C26 C25 121.43(13) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C28 C27 C26 120.66(13) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C29 119.21(13) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C28 C29 C30 120.54(13) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 121.25(13) . . ? C29 C30 H30 119.4 . . ? C25 C30 H30 119.4 . . ? 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 C25 B3 B4 C1 111.95(12) . . . . ? C2 B3 B4 C1 -38.12(8) . . . . ? B9 B3 B4 C1 -136.28(10) . . . . ? B8 B3 B4 C1 -99.16(10) . . . . ? C25 B3 B4 B9 -111.77(13) . . . . ? C1 B3 B4 B9 136.28(10) . . . . ? C2 B3 B4 B9 98.16(10) . . . . ? B8 B3 B4 B9 37.13(9) . . . . ? C25 B3 B4 B10 -149.39(11) . . . . ? C1 B3 B4 B10 98.66(10) . . . . ? C2 B3 B4 B10 60.54(12) . . . . ? B9 B3 B4 B10 -37.62(10) . . . . ? B8 B3 B4 B10 -0.50(12) . . . . ? C25 B3 B4 B5 147.52(11) . . . . ? C1 B3 B4 B5 35.57(9) . . . . ? C2 B3 B4 B5 -2.55(13) . . . . ? B9 B3 B4 B5 -100.71(12) . . . . ? B8 B3 B4 B5 -63.59(12) . . . . ? B9 B4 B5 C1 -99.26(11) . . . . ? B10 B4 B5 C1 -136.86(11) . . . . ? B3 B4 B5 C1 -35.92(9) . . . . ? C1 B4 B5 B6 36.32(10) . . . . ? B9 B4 B5 B6 -62.94(13) . . . . ? B10 B4 B5 B6 -100.54(12) . . . . ? B3 B4 B5 B6 0.40(14) . . . . ? C1 B4 B5 B10 136.86(11) . . . . ? B9 B4 B5 B10 37.60(10) . . . . ? B3 B4 B5 B10 100.95(12) . . . . ? C1 B4 B5 B11 99.42(11) . . . . ? B9 B4 B5 B11 0.15(14) . . . . ? B10 B4 B5 B11 -37.45(11) . . . . ? B3 B4 B5 B11 63.50(13) . . . . ? C1 B5 B6 C2 37.82(9) . . . . ? B10 B5 B6 C2 -61.26(12) . . . . ? B11 B5 B6 C2 -99.55(11) . . . . ? B4 B5 B6 C2 1.96(14) . . . . ? B10 B5 B6 C1 -99.08(11) . . . . ? B11 B5 B6 C1 -137.37(11) . . . . ? B4 B5 B6 C1 -35.86(10) . . . . ? C1 B5 B6 B11 137.37(11) . . . . ? B10 B5 B6 B11 38.29(10) . . . . ? B4 B5 B6 B11 101.51(12) . . . . ? C1 B5 B6 B7 100.37(10) . . . . ? B10 B5 B6 B7 1.30(13) . . . . ? B11 B5 B6 B7 -37.00(10) . . . . ? B4 B5 B6 B7 64.52(13) . . . . ? C1 B6 B7 C2 -37.75(9) . . . . ? B5 B6 B7 C2 -100.23(10) . . . . ? B11 B6 B7 C2 -137.32(10) . . . . ? C2 B6 B7 B12 98.98(10) . . . . ? C1 B6 B7 B12 61.23(12) . . . . ? B5 B6 B7 B12 -1.25(13) . . . . ? B11 B6 B7 B12 -38.35(10) . . . . ? C2 B6 B7 B11 137.32(10) . . . . ? C1 B6 B7 B11 99.58(11) . . . . ? B5 B6 B7 B11 37.10(10) . . . . ? C2 B6 B7 B8 35.77(9) . . . . ? C1 B6 B7 B8 -1.98(13) . . . . ? B5 B6 B7 B8 -64.46(12) . . . . ? B11 B6 B7 B8 -101.56(11) . . . . ? B6 B7 B8 C2 -35.95(9) . . . . ? B12 B7 B8 C2 -136.68(11) . . . . ? B11 B7 B8 C2 -98.95(11) . . . . ? C2 B7 B8 B9 99.12(11) . . . . ? B6 B7 B8 B9 63.17(12) . . . . ? B12 B7 B8 B9 -37.56(10) . . . . ? B11 B7 B8 B9 0.17(13) . . . . ? C2 B7 B8 B12 136.68(11) . . . . ? B6 B7 B8 B12 100.73(12) . . . . ? B11 B7 B8 B12 37.73(10) . . . . ? C2 B7 B8 B3 35.65(9) . . . . ? B6 B7 B8 B3 -0.29(13) . . . . ? B12 B7 B8 B3 -101.02(12) . . . . ? B11 B7 B8 B3 -63.29(12) . . . . ? C25 B3 B8 C2 -110.32(11) . . . . ? C1 B3 B8 C2 37.62(8) . . . . ? B9 B3 B8 C2 135.97(10) . . . . ? B4 B3 B8 C2 98.85(10) . . . . ? C25 B3 B8 B9 113.70(12) . . . . ? C1 B3 B8 B9 -98.35(10) . . . . ? C2 B3 B8 B9 -135.97(10) . . . . ? B4 B3 B8 B9 -37.12(9) . . . . ? C25 B3 B8 B7 -145.52(11) . . . . ? C1 B3 B8 B7 2.43(13) . . . . ? C2 B3 B8 B7 -35.19(9) . . . . ? B9 B3 B8 B7 100.78(11) . . . . ? B4 B3 B8 B7 63.66(12) . . . . ? C25 B3 B8 B12 151.12(11) . . . . ? C1 B3 B8 B12 -60.94(11) . . . . ? C2 B3 B8 B12 -98.56(10) . . . . ? B9 B3 B8 B12 37.42(10) . . . . ? B4 B3 B8 B12 0.30(12) . . . . ? C1 B4 B9 B8 0.90(14) . . . . ? B10 B4 B9 B8 100.38(11) . . . . ? B5 B4 B9 B8 63.10(13) . . . . ? B3 B4 B9 B8 -37.75(10) . . . . ? C1 B4 B9 B3 38.65(9) . . . . ? B10 B4 B9 B3 138.13(10) . . . . ? B5 B4 B9 B3 100.85(10) . . . . ? C1 B4 B9 B10 -99.48(11) . . . . ? B5 B4 B9 B10 -37.29(10) . . . . ? B3 B4 B9 B10 -138.13(10) . . . . ? C1 B4 B9 B12 -62.83(13) . . . . ? B10 B4 B9 B12 36.65(10) . . . . ? B5 B4 B9 B12 -0.64(14) . . . . ? B3 B4 B9 B12 -101.48(11) . . . . ? C2 B8 B9 B4 -1.28(13) . . . . ? B7 B8 B9 B4 -63.47(12) . . . . ? B12 B8 B9 B4 -100.74(12) . . . . ? B3 B8 B9 B4 37.75(10) . . . . ? C2 B8 B9 B3 -39.03(9) . . . . ? B7 B8 B9 B3 -101.22(10) . . . . ? B12 B8 B9 B3 -138.49(11) . . . . ? C2 B8 B9 B10 62.36(13) . . . . ? B7 B8 B9 B10 0.16(14) . . . . ? B12 B8 B9 B10 -37.11(10) . . . . ? B3 B8 B9 B10 101.38(11) . . . . ? C2 B8 B9 B12 99.46(11) . . . . ? B7 B8 B9 B12 37.27(10) . . . . ? B3 B8 B9 B12 138.49(11) . . . . ? C25 B3 B9 B4 114.20(13) . . . . ? C1 B3 B9 B4 -37.56(9) . . . . ? C2 B3 B9 B4 -100.47(10) . . . . ? B8 B3 B9 B4 -138.16(11) . . . . ? C25 B3 B9 B8 -107.63(13) . . . . ? C1 B3 B9 B8 100.60(10) . . . . ? C2 B3 B9 B8 37.69(9) . . . . ? B4 B3 B9 B8 138.16(11) . . . . ? C25 B3 B9 B10 151.76(12) . . . . ? C1 B3 B9 B10 -0.01(14) . . . . ? C2 B3 B9 B10 -62.92(13) . . . . ? B4 B3 B9 B10 37.56(10) . . . . ? B8 B3 B9 B10 -100.61(12) . . . . ? C25 B3 B9 B12 -144.95(12) . . . . ? C1 B3 B9 B12 63.28(13) . . . . ? C2 B3 B9 B12 0.37(14) . . . . ? B4 B3 B9 B12 100.84(12) . . . . ? B8 B3 B9 B12 -37.32(11) . . . . ? C1 B5 B10 B12 -63.52(13) . . . . ? B6 B5 B10 B12 -0.85(14) . . . . ? B11 B5 B10 B12 37.28(10) . . . . ? B4 B5 B10 B12 -101.00(12) . . . . ? C1 B5 B10 B4 37.47(10) . . . . ? B6 B5 B10 B4 100.15(11) . . . . ? B11 B5 B10 B4 138.27(12) . . . . ? C1 B5 B10 B11 -100.80(11) . . . . ? B6 B5 B10 B11 -38.12(10) . . . . ? B4 B5 B10 B11 -138.27(12) . . . . ? C1 B5 B10 B9 0.24(14) . . . . ? B6 B5 B10 B9 62.92(14) . . . . ? B11 B5 B10 B9 101.04(13) . . . . ? B4 B5 B10 B9 -37.23(10) . . . . ? C1 B4 B10 B5 -37.66(10) . . . . ? B9 B4 B10 B5 -138.09(11) . . . . ? B3 B4 B10 B5 -100.65(10) . . . . ? C1 B4 B10 B12 63.50(13) . . . . ? B9 B4 B10 B12 -36.92(10) . . . . ? B5 B4 B10 B12 101.17(12) . . . . ? B3 B4 B10 B12 0.51(14) . . . . ? C1 B4 B10 B11 -0.15(15) . . . . ? B9 B4 B10 B11 -100.58(13) . . . . ? B5 B4 B10 B11 37.51(11) . . . . ? B3 B4 B10 B11 -63.14(14) . . . . ? C1 B4 B10 B9 100.43(11) . . . . ? B5 B4 B10 B9 138.09(11) . . . . ? B3 B4 B10 B9 37.44(10) . . . . ? B4 B9 B10 B5 37.55(10) . . . . ? B8 B9 B10 B5 -64.09(14) . . . . ? B3 B9 B10 B5 -0.15(15) . . . . ? B12 B9 B10 B5 -101.38(12) . . . . ? B4 B9 B10 B12 138.93(11) . . . . ? B8 B9 B10 B12 37.30(10) . . . . ? B3 B9 B10 B12 101.24(11) . . . . ? B8 B9 B10 B4 -101.64(11) . . . . ? B3 B9 B10 B4 -37.70(10) . . . . ? B12 B9 B10 B4 -138.93(11) . . . . ? B4 B9 B10 B11 101.20(12) . . . . ? B8 B9 B10 B11 -0.44(15) . . . . ? B3 B9 B10 B11 63.50(14) . . . . ? B12 B9 B10 B11 -37.73(11) . . . . ? C2 B6 B11 B7 -37.39(9) . . . . ? C1 B6 B11 B7 -101.64(10) . . . . ? B5 B6 B11 B7 -138.98(11) . . . . ? C2 B6 B11 B12 0.78(14) . . . . ? C1 B6 B11 B12 -63.47(13) . . . . ? B5 B6 B11 B12 -100.81(12) . . . . ? B7 B6 B11 B12 38.17(10) . . . . ? C2 B6 B11 B10 63.67(13) . . . . ? C1 B6 B11 B10 -0.57(14) . . . . ? B5 B6 B11 B10 -37.91(11) . . . . ? B7 B6 B11 B10 101.07(12) . . . . ? C2 B6 B11 B5 101.59(11) . . . . ? C1 B6 B11 B5 37.34(9) . . . . ? B7 B6 B11 B5 138.98(11) . . . . ? C2 B7 B11 B6 37.41(9) . . . . ? B12 B7 B11 B6 136.95(11) . . . . ? B8 B7 B11 B6 99.23(10) . . . . ? C2 B7 B11 B12 -99.54(11) . . . . ? B6 B7 B11 B12 -136.95(11) . . . . ? B8 B7 B11 B12 -37.72(10) . . . . ? C2 B7 B11 B10 -62.26(13) . . . . ? B6 B7 B11 B10 -99.67(11) . . . . ? B12 B7 B11 B10 37.28(10) . . . . ? B8 B7 B11 B10 -0.44(14) . . . . ? C2 B7 B11 B5 0.74(14) . . . . ? B6 B7 B11 B5 -36.67(10) . . . . ? B12 B7 B11 B5 100.28(11) . . . . ? B8 B7 B11 B5 62.56(13) . . . . ? B5 B10 B11 B6 38.00(10) . . . . ? B12 B10 B11 B6 -100.45(12) . . . . ? B4 B10 B11 B6 0.45(16) . . . . ? B9 B10 B11 B6 -62.62(14) . . . . ? B5 B10 B11 B7 101.17(11) . . . . ? B12 B10 B11 B7 -37.28(10) . . . . ? B4 B10 B11 B7 63.62(14) . . . . ? B9 B10 B11 B7 0.54(15) . . . . ? B5 B10 B11 B12 138.45(11) . . . . ? B4 B10 B11 B12 100.90(13) . . . . ? B9 B10 B11 B12 37.83(11) . . . . ? B12 B10 B11 B5 -138.45(11) . . . . ? B4 B10 B11 B5 -37.55(11) . . . . ? B9 B10 B11 B5 -100.62(12) . . . . ? C1 B5 B11 B6 -37.75(9) . . . . ? B10 B5 B11 B6 -137.03(11) . . . . ? B4 B5 B11 B6 -99.63(11) . . . . ? C1 B5 B11 B7 -0.98(14) . . . . ? B6 B5 B11 B7 36.77(10) . . . . ? B10 B5 B11 B7 -100.26(12) . . . . ? B4 B5 B11 B7 -62.86(13) . . . . ? C1 B5 B11 B12 62.27(13) . . . . ? B6 B5 B11 B12 100.02(11) . . . . ? B10 B5 B11 B12 -37.01(11) . . . . ? B4 B5 B11 B12 0.39(14) . . . . ? C1 B5 B11 B10 99.28(11) . . . . ? B6 B5 B11 B10 137.03(11) . . . . ? B4 B5 B11 B10 37.40(10) . . . . ? C2 B7 B12 B10 62.76(13) . . . . ? B6 B7 B12 B10 0.71(14) . . . . ? B11 B7 B12 B10 -37.47(10) . . . . ? B8 B7 B12 B10 100.42(12) . . . . ? C2 B7 B12 B11 100.24(11) . . . . ? B6 B7 B12 B11 38.19(10) . . . . ? B8 B7 B12 B11 137.89(11) . . . . ? C2 B7 B12 B8 -37.65(10) . . . . ? B6 B7 B12 B8 -99.70(11) . . . . ? B11 B7 B12 B8 -137.89(11) . . . . ? C2 B7 B12 B9 -0.66(15) . . . . ? B6 B7 B12 B9 -62.71(14) . . . . ? B11 B7 B12 B9 -100.89(13) . . . . ? B8 B7 B12 B9 37.00(11) . . . . ? B5 B10 B12 B7 0.08(14) . . . . ? B4 B10 B12 B7 -63.79(13) . . . . ? B11 B10 B12 B7 37.42(10) . . . . ? B9 B10 B12 B7 -100.41(11) . . . . ? B5 B10 B12 B11 -37.34(10) . . . . ? B4 B10 B12 B11 -101.21(11) . . . . ? B9 B10 B12 B11 -137.83(11) . . . . ? B5 B10 B12 B8 63.54(13) . . . . ? B4 B10 B12 B8 -0.33(14) . . . . ? B11 B10 B12 B8 100.89(11) . . . . ? B9 B10 B12 B8 -36.95(10) . . . . ? B5 B10 B12 B9 100.49(11) . . . . ? B4 B10 B12 B9 36.62(10) . . . . ? B11 B10 B12 B9 137.83(11) . . . . ? B6 B11 B12 B7 -38.25(10) . . . . ? B10 B11 B12 B7 -138.14(11) . . . . ? B5 B11 B12 B7 -101.24(11) . . . . ? B6 B11 B12 B10 99.89(12) . . . . ? B7 B11 B12 B10 138.14(11) . . . . ? B5 B11 B12 B10 36.90(10) . . . . ? B6 B11 B12 B8 -0.60(15) . . . . ? B7 B11 B12 B8 37.64(10) . . . . ? B10 B11 B12 B8 -100.49(12) . . . . ? B5 B11 B12 B8 -63.59(14) . . . . ? B6 B11 B12 B9 62.21(14) . . . . ? B7 B11 B12 B9 100.46(11) . . . . ? B10 B11 B12 B9 -37.68(10) . . . . ? B5 B11 B12 B9 -0.78(14) . . . . ? C2 B8 B12 B7 37.79(10) . . . . ? B9 B8 B12 B7 138.25(11) . . . . ? B3 B8 B12 B7 101.07(10) . . . . ? C2 B8 B12 B10 -63.26(13) . . . . ? B9 B8 B12 B10 37.21(10) . . . . ? B7 B8 B12 B10 -101.05(12) . . . . ? B3 B8 B12 B10 0.02(13) . . . . ? C2 B8 B12 B11 0.19(14) . . . . ? B9 B8 B12 B11 100.66(12) . . . . ? B7 B8 B12 B11 -37.60(10) . . . . ? B3 B8 B12 B11 63.47(13) . . . . ? C2 B8 B12 B9 -100.47(11) . . . . ? B7 B8 B12 B9 -138.25(11) . . . . ? B3 B8 B12 B9 -37.19(10) . . . . ? B4 B9 B12 B7 64.21(14) . . . . ? B8 B9 B12 B7 -37.28(10) . . . . ? B3 B9 B12 B7 0.17(16) . . . . ? B10 B9 B12 B7 101.04(12) . . . . ? B4 B9 B12 B10 -36.83(10) . . . . ? B8 B9 B12 B10 -138.32(11) . . . . ? B3 B9 B12 B10 -100.87(12) . . . . ? B4 B9 B12 B11 0.88(14) . . . . ? B8 B9 B12 B11 -100.61(11) . . . . ? B3 B9 B12 B11 -63.16(14) . . . . ? B10 B9 B12 B11 37.71(10) . . . . ? B4 B9 B12 B8 101.49(10) . . . . ? B3 B9 B12 B8 37.45(10) . . . . ? B10 B9 B12 B8 138.32(11) . . . . ? B9 B4 C1 C13 -150.85(11) . . . . ? B10 B4 C1 C13 145.90(11) . . . . ? B5 B4 C1 C13 107.98(12) . . . . ? B3 B4 C1 C13 -112.18(12) . . . . ? B9 B4 C1 B5 101.17(11) . . . . ? B10 B4 C1 B5 37.92(11) . . . . ? B3 B4 C1 B5 139.84(11) . . . . ? B9 B4 C1 B6 63.03(12) . . . . ? B10 B4 C1 B6 -0.22(14) . . . . ? B5 B4 C1 B6 -38.15(10) . . . . ? B3 B4 C1 B6 101.70(10) . . . . ? B9 B4 C1 B3 -38.67(9) . . . . ? B10 B4 C1 B3 -101.92(12) . . . . ? B5 B4 C1 B3 -139.84(11) . . . . ? B9 B4 C1 C2 -0.18(13) . . . . ? B10 B4 C1 C2 -63.43(12) . . . . ? B5 B4 C1 C2 -101.36(10) . . . . ? B3 B4 C1 C2 38.49(9) . . . . ? B6 B5 C1 C13 110.75(12) . . . . ? B10 B5 C1 C13 -148.32(11) . . . . ? B11 B5 C1 C13 148.54(11) . . . . ? B4 B5 C1 C13 -110.20(12) . . . . ? B6 B5 C1 B4 -139.05(11) . . . . ? B10 B5 C1 B4 -38.12(10) . . . . ? B11 B5 C1 B4 -101.26(12) . . . . ? B10 B5 C1 B6 100.93(11) . . . . ? B11 B5 C1 B6 37.79(10) . . . . ? B4 B5 C1 B6 139.05(11) . . . . ? B6 B5 C1 B3 -101.19(10) . . . . ? B10 B5 C1 B3 -0.26(13) . . . . ? B11 B5 C1 B3 -63.40(12) . . . . ? B4 B5 C1 B3 37.86(10) . . . . ? B6 B5 C1 C2 -36.95(9) . . . . ? B10 B5 C1 C2 63.98(12) . . . . ? B11 B5 C1 C2 0.84(12) . . . . ? B4 B5 C1 C2 102.11(10) . . . . ? C2 B6 C1 C13 114.39(12) . . . . ? B5 B6 C1 C13 -107.32(12) . . . . ? B11 B6 C1 C13 -145.34(11) . . . . ? B7 B6 C1 C13 151.20(11) . . . . ? C2 B6 C1 B4 -99.76(10) . . . . ? B5 B6 C1 B4 38.52(10) . . . . ? B11 B6 C1 B4 0.50(13) . . . . ? B7 B6 C1 B4 -62.96(12) . . . . ? C2 B6 C1 B5 -138.29(10) . . . . ? B11 B6 C1 B5 -38.02(10) . . . . ? B7 B6 C1 B5 -101.48(11) . . . . ? C2 B6 C1 B3 -33.22(9) . . . . ? B5 B6 C1 B3 105.07(10) . . . . ? B11 B6 C1 B3 67.05(12) . . . . ? B7 B6 C1 B3 3.59(13) . . . . ? B5 B6 C1 C2 138.29(10) . . . . ? B11 B6 C1 C2 100.27(11) . . . . ? B7 B6 C1 C2 36.81(9) . . . . ? C25 B3 C1 C13 -4.60(17) . . . . ? C2 B3 C1 C13 -114.18(12) . . . . ? B9 B3 C1 C13 146.91(11) . . . . ? B4 B3 C1 C13 108.70(12) . . . . ? B8 B3 C1 C13 -150.76(11) . . . . ? C25 B3 C1 B4 -113.30(13) . . . . ? C2 B3 C1 B4 137.12(10) . . . . ? B9 B3 C1 B4 38.21(10) . . . . ? B8 B3 C1 B4 100.54(11) . . . . ? C25 B3 C1 B5 -151.34(11) . . . . ? C2 B3 C1 B5 99.07(10) . . . . ? B9 B3 C1 B5 0.17(13) . . . . ? B4 B3 C1 B5 -38.04(10) . . . . ? B8 B3 C1 B5 62.50(12) . . . . ? C25 B3 C1 B6 142.44(11) . . . . ? C2 B3 C1 B6 32.86(9) . . . . ? B9 B3 C1 B6 -66.05(12) . . . . ? B4 B3 C1 B6 -104.26(11) . . . . ? B8 B3 C1 B6 -3.71(13) . . . . ? C25 B3 C1 C2 109.58(13) . . . . ? B9 B3 C1 C2 -98.91(10) . . . . ? B4 B3 C1 C2 -137.12(10) . . . . ? B8 B3 C1 C2 -36.57(9) . . . . ? B9 B8 C2 C19 149.81(11) . . . . ? B7 B8 C2 C19 -108.73(12) . . . . ? B12 B8 C2 C19 -146.86(11) . . . . ? B3 B8 C2 C19 110.88(12) . . . . ? B9 B8 C2 B7 -101.46(11) . . . . ? B12 B8 C2 B7 -38.13(10) . . . . ? B3 B8 C2 B7 -140.39(11) . . . . ? B9 B8 C2 B6 -63.02(12) . . . . ? B7 B8 C2 B6 38.45(10) . . . . ? B12 B8 C2 B6 0.31(13) . . . . ? B3 B8 C2 B6 -101.94(10) . . . . ? B9 B8 C2 B3 38.92(9) . . . . ? B7 B8 C2 B3 140.39(11) . . . . ? B12 B8 C2 B3 102.25(12) . . . . ? B9 B8 C2 C1 1.16(12) . . . . ? B7 B8 C2 C1 102.63(10) . . . . ? B12 B8 C2 C1 64.49(12) . . . . ? B3 B8 C2 C1 -37.76(9) . . . . ? B6 B7 C2 C19 -109.55(11) . . . . ? B12 B7 C2 C19 149.69(11) . . . . ? B11 B7 C2 C19 -147.27(11) . . . . ? B8 B7 C2 C19 111.37(12) . . . . ? B6 B7 C2 B8 139.08(10) . . . . ? B12 B7 C2 B8 38.31(10) . . . . ? B11 B7 C2 B8 101.36(11) . . . . ? B12 B7 C2 B6 -100.77(11) . . . . ? B11 B7 C2 B6 -37.72(9) . . . . ? B8 B7 C2 B6 -139.08(10) . . . . ? B6 B7 C2 B3 101.70(10) . . . . ? B12 B7 C2 B3 0.93(14) . . . . ? B11 B7 C2 B3 63.98(12) . . . . ? B8 B7 C2 B3 -37.38(10) . . . . ? B6 B7 C2 C1 37.50(9) . . . . ? B12 B7 C2 C1 -63.27(12) . . . . ? B11 B7 C2 C1 -0.22(12) . . . . ? B8 B7 C2 C1 -101.58(10) . . . . ? C1 B6 C2 C19 -112.52(11) . . . . ? B5 B6 C2 C19 -149.35(11) . . . . ? B11 B6 C2 C19 146.99(11) . . . . ? B7 B6 C2 C19 109.07(12) . . . . ? C1 B6 C2 B8 99.80(10) . . . . ? B5 B6 C2 B8 62.97(13) . . . . ? B11 B6 C2 B8 -0.69(13) . . . . ? B7 B6 C2 B8 -38.61(10) . . . . ? C1 B6 C2 B7 138.41(10) . . . . ? B5 B6 C2 B7 101.58(11) . . . . ? B11 B6 C2 B7 37.92(10) . . . . ? C1 B6 C2 B3 33.17(9) . . . . ? B5 B6 C2 B3 -3.66(13) . . . . ? B11 B6 C2 B3 -67.32(12) . . . . ? B7 B6 C2 B3 -105.24(10) . . . . ? B5 B6 C2 C1 -36.83(9) . . . . ? B11 B6 C2 C1 -100.49(10) . . . . ? B7 B6 C2 C1 -138.41(10) . . . . ? C25 B3 C2 C19 -2.58(16) . . . . ? C1 B3 C2 C19 111.76(11) . . . . ? B9 B3 C2 C19 -148.88(11) . . . . ? B4 B3 C2 C19 148.88(11) . . . . ? B8 B3 C2 C19 -110.47(12) . . . . ? C25 B3 C2 B8 107.89(13) . . . . ? C1 B3 C2 B8 -137.77(10) . . . . ? B9 B3 C2 B8 -38.41(9) . . . . ? B4 B3 C2 B8 -100.65(10) . . . . ? C25 B3 C2 B7 145.49(11) . . . . ? C1 B3 C2 B7 -100.17(10) . . . . ? B9 B3 C2 B7 -0.82(13) . . . . ? B4 B3 C2 B7 -63.05(12) . . . . ? B8 B3 C2 B7 37.60(10) . . . . ? C25 B3 C2 B6 -147.61(11) . . . . ? C1 B3 C2 B6 -33.27(9) . . . . ? B9 B3 C2 B6 66.09(12) . . . . ? B4 B3 C2 B6 3.85(12) . . . . ? B8 B3 C2 B6 104.50(11) . . . . ? C25 B3 C2 C1 -114.34(12) . . . . ? B9 B3 C2 C1 99.36(10) . . . . ? B4 B3 C2 C1 37.12(9) . . . . ? B8 B3 C2 C1 137.77(10) . . . . ? C13 C1 C2 C19 0.22(16) . . . . ? B4 C1 C2 C19 -148.59(10) . . . . ? B5 C1 C2 C19 145.28(11) . . . . ? B6 C1 C2 C19 107.30(12) . . . . ? B3 C1 C2 C19 -109.26(11) . . . . ? C13 C1 C2 B8 148.19(11) . . . . ? B4 C1 C2 B8 -0.62(12) . . . . ? B5 C1 C2 B8 -66.75(11) . . . . ? B6 C1 C2 B8 -104.73(10) . . . . ? B3 C1 C2 B8 38.71(9) . . . . ? C13 C1 C2 B7 -145.46(11) . . . . ? B4 C1 C2 B7 65.73(11) . . . . ? B5 C1 C2 B7 -0.40(12) . . . . ? B6 C1 C2 B7 -38.38(9) . . . . ? B3 C1 C2 B7 105.07(10) . . . . ? C13 C1 C2 B6 -107.08(12) . . . . ? B4 C1 C2 B6 104.11(10) . . . . ? B5 C1 C2 B6 37.98(9) . . . . ? B3 C1 C2 B6 143.44(10) . . . . ? C13 C1 C2 B3 109.47(12) . . . . ? B4 C1 C2 B3 -39.34(9) . . . . ? B5 C1 C2 B3 -105.46(10) . . . . ? B6 C1 C2 B3 -143.44(10) . . . . ? B4 C1 C13 C18 -143.64(13) . . . . ? B5 C1 C13 C18 -71.62(17) . . . . ? B6 C1 C13 C18 -0.42(19) . . . . ? B3 C1 C13 C18 143.40(13) . . . . ? C2 C1 C13 C18 70.50(17) . . . . ? B4 C1 C13 C14 28.01(17) . . . . ? B5 C1 C13 C14 100.03(14) . . . . ? B6 C1 C13 C14 171.23(12) . . . . ? B3 C1 C13 C14 -44.95(17) . . . . ? C2 C1 C13 C14 -117.85(14) . . . . ? C18 C13 C14 C15 -0.4(2) . . . . ? C1 C13 C14 C15 -172.37(14) . . . . ? C13 C14 C15 C16 -0.1(3) . . . . ? C14 C15 C16 C17 0.4(3) . . . . ? C15 C16 C17 C18 -0.2(3) . . . . ? C16 C17 C18 C13 -0.4(3) . . . . ? C14 C13 C18 C17 0.6(2) . . . . ? C1 C13 C18 C17 172.43(15) . . . . ? B8 C2 C19 C24 153.16(14) . . . . ? B7 C2 C19 C24 80.23(17) . . . . ? B6 C2 C19 C24 8.33(19) . . . . ? B3 C2 C19 C24 -133.69(14) . . . . ? C1 C2 C19 C24 -62.45(17) . . . . ? B8 C2 C19 C20 -22.40(18) . . . . ? B7 C2 C19 C20 -95.33(15) . . . . ? B6 C2 C19 C20 -167.23(12) . . . . ? B3 C2 C19 C20 50.75(17) . . . . ? C1 C2 C19 C20 121.99(13) . . . . ? C24 C19 C20 C21 0.8(2) . . . . ? C2 C19 C20 C21 176.60(14) . . . . ? C19 C20 C21 C22 0.0(3) . . . . ? C20 C21 C22 C23 -0.5(3) . . . . ? C21 C22 C23 C24 0.2(3) . . . . ? C22 C23 C24 C19 0.7(3) . . . . ? C20 C19 C24 C23 -1.2(3) . . . . ? C2 C19 C24 C23 -176.84(16) . . . . ? C1 B3 C25 C26 148.81(12) . . . . ? C2 B3 C25 C26 -137.75(12) . . . . ? B9 B3 C25 C26 2.28(19) . . . . ? B4 B3 C25 C26 76.27(16) . . . . ? B8 B3 C25 C26 -69.13(16) . . . . ? C1 B3 C25 C30 -33.99(19) . . . . ? C2 B3 C25 C30 39.45(18) . . . . ? B9 B3 C25 C30 179.49(13) . . . . ? B4 B3 C25 C30 -106.53(15) . . . . ? B8 B3 C25 C30 108.08(14) . . . . ? C30 C25 C26 C27 0.1(2) . . . . ? B3 C25 C26 C27 177.49(13) . . . . ? C25 C26 C27 C28 -0.5(2) . . . . ? C26 C27 C28 C29 0.5(2) . . . . ? C27 C28 C29 C30 0.0(2) . . . . ? C28 C29 C30 C25 -0.4(2) . . . . ? C26 C25 C30 C29 0.4(2) . . . . ? B3 C25 C30 C29 -176.86(13) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.263 _refine_diff_density_min -0.191 _refine_diff_density_rms 0.043 _database_code_depnum_ccdc_archive 'CCDC 944100' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k111101 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H24 B10' _chemical_formula_sum 'C20 H24 B10' _chemical_formula_weight 372.49 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 P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.5359(8) _cell_length_b 12.9150(8) _cell_length_c 13.3882(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.6120(10) _cell_angle_gamma 90.00 _cell_volume 2137.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9757 _cell_measurement_theta_min 2.206 _cell_measurement_theta_max 28.311 _exptl_crystal_description 'square rod' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.158 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.058 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9771 _exptl_absorpt_correction_T_max 0.9884 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0043 _diffrn_reflns_number 28537 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 28.36 _reflns_number_total 5335 _reflns_number_gt 4012 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2000)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2000)' _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 'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.3692P] 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 5335 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0771 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1771 _refine_ls_wR_factor_gt 0.1574 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.38502(13) 0.36975(13) 0.32970(12) 0.0463(4) Uani 1 1 d . . . B4 B 0.49826(14) 0.43204(13) 0.29027(13) 0.0496(4) Uani 1 1 d . . . H4 H 0.5722 0.4472 0.3451 0.060 Uiso 1 1 calc R . . B5 B 0.50345(13) 0.39751(12) 0.16214(12) 0.0457(4) Uani 1 1 d . . . H5 H 0.5813 0.3902 0.1351 0.055 Uiso 1 1 calc R . . B6 B 0.39400(12) 0.31251(13) 0.11509(12) 0.0444(3) Uani 1 1 d . . . B7 B 0.27258(14) 0.38269(16) 0.12070(14) 0.0554(4) Uani 1 1 d . . . H7 H 0.1981 0.3655 0.0672 0.067 Uiso 1 1 calc R . . B8 B 0.26767(15) 0.41683(15) 0.24837(15) 0.0579(5) Uani 1 1 d . . . H8 H 0.1900 0.4212 0.2760 0.069 Uiso 1 1 calc R . . B9 B 0.37579(17) 0.50116(15) 0.29127(16) 0.0615(5) Uani 1 1 d . . . H9 H 0.3693 0.5627 0.3467 0.074 Uiso 1 1 calc R . . B10 B 0.44980(17) 0.51917(14) 0.18963(16) 0.0602(5) Uani 1 1 d . . . H10 H 0.4919 0.5922 0.1796 0.072 Uiso 1 1 calc R . . B11 B 0.38579(14) 0.44556(15) 0.08369(14) 0.0544(4) Uani 1 1 d . . . H11 H 0.3863 0.4709 0.0053 0.065 Uiso 1 1 calc R . . B12 B 0.30667(17) 0.50980(16) 0.16399(17) 0.0663(5) Uani 1 1 d . . . H12 H 0.2554 0.5767 0.1372 0.080 Uiso 1 1 calc R . . C1 C 0.45987(10) 0.31175(10) 0.24392(9) 0.0395(3) Uani 1 1 d . . . C2 C 0.32809(10) 0.30561(11) 0.21903(10) 0.0439(3) Uani 1 1 d . . . H2 H 0.2883 0.2314 0.2294 0.053 Uiso 1 1 calc R . . C13 C 0.52476(10) 0.21747(10) 0.28053(9) 0.0402(3) Uani 1 1 d . . . C14 C 0.63726(12) 0.22313(12) 0.29463(11) 0.0503(3) Uani 1 1 d . . . H14 H 0.6706 0.2838 0.2785 0.060 Uiso 1 1 calc R . . C15 C 0.69966(13) 0.13929(15) 0.33231(13) 0.0624(4) Uani 1 1 d . . . H15 H 0.7747 0.1437 0.3411 0.075 Uiso 1 1 calc R . . C16 C 0.65135(15) 0.04909(14) 0.35699(13) 0.0640(4) Uani 1 1 d . . . H16 H 0.6936 -0.0072 0.3826 0.077 Uiso 1 1 calc R . . C17 C 0.54054(15) 0.04278(13) 0.34356(14) 0.0640(4) Uani 1 1 d . . . H17 H 0.5077 -0.0179 0.3603 0.077 Uiso 1 1 calc R . . C18 C 0.47762(13) 0.12621(12) 0.30525(13) 0.0541(4) Uani 1 1 d . . . H18 H 0.4026 0.1209 0.2960 0.065 Uiso 1 1 calc R . . C19 C 0.38200(12) 0.31979(11) 0.43602(10) 0.0466(3) Uani 1 1 d . . . C20 C 0.47467(15) 0.30456(18) 0.50676(14) 0.0718(5) Uani 1 1 d . . . H20 H 0.5415 0.3213 0.4897 0.086 Uiso 1 1 calc R . . C21 C 0.47068(17) 0.26512(17) 0.60221(14) 0.0743(5) Uani 1 1 d . . . H21 H 0.5343 0.2558 0.6481 0.089 Uiso 1 1 calc R . . C22 C 0.37349(17) 0.23980(14) 0.62915(13) 0.0666(5) Uani 1 1 d . . . H22 H 0.3705 0.2143 0.6936 0.080 Uiso 1 1 calc R . . C23 C 0.28138(17) 0.25225(19) 0.56070(16) 0.0805(6) Uani 1 1 d . . . H23 H 0.2151 0.2344 0.5783 0.097 Uiso 1 1 calc R . . C24 C 0.28503(14) 0.29125(15) 0.46482(14) 0.0642(5) Uani 1 1 d . . . H24 H 0.2211 0.2984 0.4189 0.077 Uiso 1 1 calc R . . C25 C 0.39743(11) 0.21718(12) 0.04396(10) 0.0469(3) Uani 1 1 d . . . C26 C 0.32333(16) 0.13667(15) 0.03961(14) 0.0693(5) Uani 1 1 d . . . H26 H 0.2731 0.1371 0.0835 0.083 Uiso 1 1 calc R . . C27 C 0.3223(2) 0.05567(17) -0.02843(16) 0.0832(6) Uani 1 1 d . . . H27 H 0.2719 0.0026 -0.0296 0.100 Uiso 1 1 calc R . . C28 C 0.3952(2) 0.05352(18) -0.09397(15) 0.0840(6) Uani 1 1 d . . . H28 H 0.3957 -0.0015 -0.1387 0.101 Uiso 1 1 calc R . . C29 C 0.46761(18) 0.1333(2) -0.09296(14) 0.0821(6) Uani 1 1 d . . . H29 H 0.5160 0.1331 -0.1386 0.099 Uiso 1 1 calc R . . C30 C 0.46952(14) 0.21441(15) -0.02461(11) 0.0606(4) Uani 1 1 d . . . H30 H 0.5196 0.2675 -0.0246 0.073 Uiso 1 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 B3 0.0466(8) 0.0495(8) 0.0479(8) 0.0009(6) 0.0229(6) 0.0004(6) B4 0.0544(9) 0.0453(8) 0.0543(9) -0.0036(7) 0.0240(7) -0.0081(7) B5 0.0446(8) 0.0481(8) 0.0494(8) 0.0065(6) 0.0223(6) -0.0035(6) B6 0.0389(7) 0.0554(9) 0.0416(7) 0.0090(6) 0.0149(6) -0.0008(6) B7 0.0417(8) 0.0713(11) 0.0565(9) 0.0218(8) 0.0177(7) 0.0093(8) B8 0.0506(9) 0.0652(11) 0.0648(10) 0.0162(9) 0.0299(8) 0.0156(8) B9 0.0740(12) 0.0477(9) 0.0718(12) 0.0032(8) 0.0390(10) 0.0074(8) B10 0.0700(11) 0.0458(9) 0.0725(12) 0.0093(8) 0.0344(9) 0.0018(8) B11 0.0527(9) 0.0580(10) 0.0577(10) 0.0195(8) 0.0249(8) 0.0069(7) B12 0.0684(12) 0.0602(11) 0.0786(13) 0.0232(10) 0.0367(10) 0.0203(9) C1 0.0362(6) 0.0447(6) 0.0407(6) 0.0011(5) 0.0159(5) -0.0040(5) C2 0.0366(6) 0.0546(8) 0.0439(7) 0.0088(6) 0.0158(5) -0.0002(5) C13 0.0407(6) 0.0463(7) 0.0349(6) -0.0026(5) 0.0101(5) -0.0005(5) C14 0.0421(7) 0.0592(8) 0.0495(8) 0.0007(6) 0.0077(6) -0.0022(6) C15 0.0475(8) 0.0770(11) 0.0591(9) -0.0018(8) -0.0015(7) 0.0081(8) C16 0.0702(11) 0.0583(9) 0.0578(9) -0.0025(7) -0.0063(8) 0.0150(8) C17 0.0736(11) 0.0457(8) 0.0709(11) 0.0050(7) 0.0066(8) -0.0010(7) C18 0.0478(8) 0.0497(8) 0.0653(9) 0.0040(7) 0.0109(7) -0.0038(6) C19 0.0550(8) 0.0440(7) 0.0456(7) -0.0030(5) 0.0221(6) -0.0026(6) C20 0.0578(10) 0.1048(15) 0.0557(9) 0.0104(9) 0.0177(8) -0.0109(10) C21 0.0739(12) 0.0951(14) 0.0532(9) 0.0096(9) 0.0087(8) -0.0061(10) C22 0.0867(13) 0.0648(10) 0.0530(9) 0.0111(8) 0.0255(9) -0.0020(9) C23 0.0659(11) 0.1078(16) 0.0740(12) 0.0328(11) 0.0299(9) -0.0080(11) C24 0.0530(9) 0.0800(12) 0.0631(10) 0.0191(8) 0.0204(7) -0.0052(8) C25 0.0447(7) 0.0586(8) 0.0370(6) 0.0075(6) 0.0058(5) 0.0009(6) C26 0.0758(12) 0.0718(11) 0.0625(10) -0.0012(8) 0.0177(9) -0.0193(9) C27 0.1051(16) 0.0699(12) 0.0701(12) -0.0058(9) 0.0013(11) -0.0214(11) C28 0.1061(17) 0.0841(14) 0.0557(10) -0.0162(10) -0.0043(10) 0.0077(12) C29 0.0818(13) 0.1156(17) 0.0505(9) -0.0166(10) 0.0154(9) 0.0101(12) C30 0.0557(9) 0.0834(12) 0.0442(8) -0.0019(7) 0.0125(6) -0.0026(8) _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 B3 C19 1.569(2) . ? B3 C2 1.743(2) . ? B3 C1 1.7664(19) . ? B3 B9 1.772(2) . ? B3 B8 1.785(3) . ? B3 B4 1.786(2) . ? B4 C1 1.712(2) . ? B4 B9 1.778(3) . ? B4 B10 1.783(3) . ? B4 B5 1.784(2) . ? B4 H4 1.1000 . ? B5 C1 1.7099(19) . ? B5 B10 1.772(2) . ? B5 B11 1.774(2) . ? B5 B6 1.788(2) . ? B5 H5 1.1000 . ? B6 C25 1.562(2) . ? B6 C2 1.7352(19) . ? B6 B11 1.768(2) . ? B6 C1 1.784(2) . ? B6 B7 1.784(2) . ? B7 C2 1.704(2) . ? B7 B12 1.769(3) . ? B7 B11 1.776(2) . ? B7 B8 1.776(3) . ? B7 H7 1.1000 . ? B8 C2 1.700(2) . ? B8 B9 1.759(3) . ? B8 B12 1.772(3) . ? B8 H8 1.1000 . ? B9 B12 1.782(3) . ? B9 B10 1.786(2) . ? B9 H9 1.1000 . ? B10 B12 1.774(3) . ? B10 B11 1.783(3) . ? B10 H10 1.1000 . ? B11 B12 1.784(3) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C13 1.5005(18) . ? C1 C2 1.6317(17) . ? C2 H2 1.1000 . ? C13 C18 1.383(2) . ? C13 C14 1.3933(19) . ? C14 C15 1.381(2) . ? C14 H14 0.9300 . ? C15 C16 1.378(3) . ? C15 H15 0.9300 . ? C16 C17 1.373(3) . ? C16 H16 0.9300 . ? C17 C18 1.382(2) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.385(2) . ? C19 C24 1.385(2) . ? C20 C21 1.384(2) . ? C20 H20 0.9300 . ? C21 C22 1.367(3) . ? C21 H21 0.9300 . ? C22 C23 1.359(3) . ? C22 H22 0.9300 . ? C23 C24 1.387(2) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.389(2) . ? C25 C30 1.392(2) . ? C26 C27 1.386(3) . ? C26 H26 0.9300 . ? C27 C28 1.370(3) . ? C27 H27 0.9300 . ? C28 C29 1.372(3) . ? C28 H28 0.9300 . ? C29 C30 1.388(3) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C19 B3 C2 120.48(12) . . ? C19 B3 C1 120.75(12) . . ? C2 B3 C1 55.41(7) . . ? C19 B3 B9 130.32(13) . . ? C2 B3 B9 102.17(12) . . ? C1 B3 B9 103.50(10) . . ? C19 B3 B8 123.46(12) . . ? C2 B3 B8 57.61(10) . . ? C1 B3 B8 102.77(11) . . ? B9 B3 B8 59.28(11) . . ? C19 B3 B4 126.44(13) . . ? C2 B3 B4 101.28(10) . . ? C1 B3 B4 57.61(8) . . ? B9 B3 B4 59.96(10) . . ? B8 B3 B4 106.32(12) . . ? C1 B4 B9 105.51(12) . . ? C1 B4 B10 105.02(13) . . ? B9 B4 B10 60.20(10) . . ? C1 B4 B5 58.52(8) . . ? B9 B4 B5 107.63(13) . . ? B10 B4 B5 59.57(10) . . ? C1 B4 B3 60.61(8) . . ? B9 B4 B3 59.61(9) . . ? B10 B4 B3 108.68(13) . . ? B5 B4 B3 109.26(12) . . ? C1 B4 H4 123.9 . . ? B9 B4 H4 122.6 . . ? B10 B4 H4 122.3 . . ? B5 B4 H4 121.6 . . ? B3 B4 H4 120.4 . . ? C1 B5 B10 105.58(11) . . ? C1 B5 B11 106.42(10) . . ? B10 B5 B11 60.38(11) . . ? C1 B5 B4 58.63(8) . . ? B10 B5 B4 60.17(10) . . ? B11 B5 B4 108.76(12) . . ? C1 B5 B6 61.27(8) . . ? B10 B5 B6 108.79(12) . . ? B11 B5 B6 59.52(10) . . ? B4 B5 B6 110.07(10) . . ? C1 B5 H5 123.4 . . ? B10 B5 H5 122.2 . . ? B11 B5 H5 122.1 . . ? B4 B5 H5 120.9 . . ? B6 B5 H5 120.2 . . ? C25 B6 C2 120.93(12) . . ? C25 B6 B11 128.88(12) . . ? C2 B6 B11 102.94(11) . . ? C25 B6 C1 122.01(12) . . ? C2 B6 C1 55.23(7) . . ? B11 B6 C1 103.56(12) . . ? C25 B6 B7 122.47(13) . . ? C2 B6 B7 57.89(8) . . ? B11 B6 B7 60.00(10) . . ? C1 B6 B7 102.86(11) . . ? C25 B6 B5 126.97(11) . . ? C2 B6 B5 100.90(11) . . ? B11 B6 B5 59.85(10) . . ? C1 B6 B5 57.21(8) . . ? B7 B6 B5 106.45(12) . . ? C2 B7 B12 104.12(13) . . ? C2 B7 B11 103.91(11) . . ? B12 B7 B11 60.43(11) . . ? C2 B7 B8 58.45(9) . . ? B12 B7 B8 59.99(11) . . ? B11 B7 B8 108.22(14) . . ? C2 B7 B6 59.62(8) . . ? B12 B7 B6 108.91(13) . . ? B11 B7 B6 59.55(9) . . ? B8 B7 B6 109.49(12) . . ? C2 B7 H7 125.3 . . ? B12 B7 H7 122.2 . . ? B11 B7 H7 122.8 . . ? B8 B7 H7 121.0 . . ? B6 B7 H7 120.4 . . ? C2 B8 B9 104.47(12) . . ? C2 B8 B12 104.13(11) . . ? B9 B8 B12 60.60(12) . . ? C2 B8 B7 58.64(10) . . ? B9 B8 B7 108.62(12) . . ? B12 B8 B7 59.82(11) . . ? C2 B8 B3 59.96(9) . . ? B9 B8 B3 59.99(11) . . ? B12 B8 B3 109.43(13) . . ? B7 B8 B3 110.19(11) . . ? C2 B8 H8 125.1 . . ? B9 B8 H8 122.4 . . ? B12 B8 H8 122.3 . . ? B7 B8 H8 120.8 . . ? B3 B8 H8 119.9 . . ? B8 B9 B3 60.73(10) . . ? B8 B9 B4 107.82(12) . . ? B3 B9 B4 60.43(9) . . ? B8 B9 B12 60.08(12) . . ? B3 B9 B12 109.61(14) . . ? B4 B9 B12 107.88(13) . . ? B8 B9 B10 107.58(14) . . ? B3 B9 B10 109.21(12) . . ? B4 B9 B10 60.03(10) . . ? B12 B9 B10 59.63(11) . . ? B8 B9 H9 121.9 . . ? B3 B9 H9 120.3 . . ? B4 B9 H9 121.9 . . ? B12 B9 H9 121.4 . . ? B10 B9 H9 121.8 . . ? B5 B10 B12 107.82(14) . . ? B5 B10 B4 60.26(10) . . ? B12 B10 B4 108.02(12) . . ? B5 B10 B11 59.87(10) . . ? B12 B10 B11 60.22(12) . . ? B4 B10 B11 108.42(12) . . ? B5 B10 B9 107.84(12) . . ? B12 B10 B9 60.07(12) . . ? B4 B10 B9 59.77(10) . . ? B11 B10 B9 108.34(14) . . ? B5 B10 H10 121.9 . . ? B12 B10 H10 121.7 . . ? B4 B10 H10 121.6 . . ? B11 B10 H10 121.4 . . ? B9 B10 H10 121.8 . . ? B6 B11 B5 60.63(9) . . ? B6 B11 B7 60.45(9) . . ? B5 B11 B7 107.40(11) . . ? B6 B11 B10 109.18(12) . . ? B5 B11 B10 59.75(10) . . ? B7 B11 B10 107.23(12) . . ? B6 B11 B12 108.95(11) . . ? B5 B11 B12 107.27(13) . . ? B7 B11 B12 59.60(11) . . ? B10 B11 B12 59.63(12) . . ? B6 B11 H11 120.4 . . ? B5 B11 H11 122.1 . . ? B7 B11 H11 122.3 . . ? B10 B11 H11 121.8 . . ? B12 B11 H11 121.9 . . ? B7 B12 B8 60.19(11) . . ? B7 B12 B10 107.94(13) . . ? B8 B12 B10 107.50(14) . . ? B7 B12 B9 107.91(13) . . ? B8 B12 B9 59.32(11) . . ? B10 B12 B9 60.30(12) . . ? B7 B12 B11 59.97(11) . . ? B8 B12 B11 108.02(13) . . ? B10 B12 B11 60.15(11) . . ? B9 B12 B11 108.46(13) . . ? B7 B12 H12 121.7 . . ? B8 B12 H12 122.1 . . ? B10 B12 H12 121.8 . . ? B9 B12 H12 121.7 . . ? B11 B12 H12 121.4 . . ? C13 C1 C2 120.16(11) . . ? C13 C1 B5 121.41(10) . . ? C2 C1 B5 108.76(10) . . ? C13 C1 B4 120.91(11) . . ? C2 C1 B4 109.38(11) . . ? B5 C1 B4 62.85(9) . . ? C13 C1 B3 116.71(10) . . ? C2 C1 B3 61.56(8) . . ? B5 C1 B3 113.75(10) . . ? B4 C1 B3 61.78(9) . . ? C13 C1 B6 117.30(10) . . ? C2 C1 B6 60.88(8) . . ? B5 C1 B6 61.52(9) . . ? B4 C1 B6 113.72(11) . . ? B3 C1 B6 114.58(10) . . ? C1 C2 B8 112.75(12) . . ? C1 C2 B7 113.48(10) . . ? B8 C2 B7 62.91(10) . . ? C1 C2 B6 63.89(8) . . ? B8 C2 B6 115.60(11) . . ? B7 C2 B6 62.49(9) . . ? C1 C2 B3 63.03(8) . . ? B8 C2 B3 62.43(10) . . ? B7 C2 B3 115.83(12) . . ? B6 C2 B3 118.37(10) . . ? C1 C2 H2 118.8 . . ? B8 C2 H2 118.6 . . ? B7 C2 H2 118.1 . . ? B6 C2 H2 115.6 . . ? B3 C2 H2 115.9 . . ? C18 C13 C14 118.39(13) . . ? C18 C13 C1 122.66(12) . . ? C14 C13 C1 118.88(12) . . ? C15 C14 C13 120.48(15) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.37(15) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C17 C16 C15 119.62(16) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120.29(16) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C13 120.85(15) . . ? C17 C18 H18 119.6 . . ? C13 C18 H18 119.6 . . ? C20 C19 C24 116.54(14) . . ? C20 C19 B3 122.29(13) . . ? C24 C19 B3 121.14(14) . . ? C21 C20 C19 121.88(16) . . ? C21 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C22 C21 C20 120.19(19) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C23 C22 C21 119.23(16) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 120.78(17) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C19 C24 C23 121.36(17) . . ? C19 C24 H24 119.3 . . ? C23 C24 H24 119.3 . . ? C26 C25 C30 117.16(16) . . ? C26 C25 B6 121.97(14) . . ? C30 C25 B6 120.63(14) . . ? C27 C26 C25 121.71(18) . . ? C27 C26 H26 119.1 . . ? C25 C26 H26 119.1 . . ? C28 C27 C26 120.1(2) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C27 C28 C29 119.34(19) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C28 C29 C30 120.79(19) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C29 C30 C25 120.82(18) . . ? C29 C30 H30 119.6 . . ? C25 C30 H30 119.6 . . ? 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 C19 B3 B4 C1 106.52(15) . . . . ? C2 B3 B4 C1 -35.70(9) . . . . ? B9 B3 B4 C1 -133.33(13) . . . . ? B8 B3 B4 C1 -94.99(12) . . . . ? C19 B3 B4 B9 -120.15(17) . . . . ? C2 B3 B4 B9 97.64(13) . . . . ? C1 B3 B4 B9 133.33(13) . . . . ? B8 B3 B4 B9 38.34(13) . . . . ? C19 B3 B4 B10 -156.39(14) . . . . ? C2 B3 B4 B10 61.40(14) . . . . ? C1 B3 B4 B10 97.09(13) . . . . ? B9 B3 B4 B10 -36.24(13) . . . . ? B8 B3 B4 B10 2.11(16) . . . . ? C19 B3 B4 B5 140.24(14) . . . . ? C2 B3 B4 B5 -1.98(15) . . . . ? C1 B3 B4 B5 33.72(10) . . . . ? B9 B3 B4 B5 -99.61(15) . . . . ? B8 B3 B4 B5 -61.27(15) . . . . ? B9 B4 B5 C1 -97.73(12) . . . . ? B10 B4 B5 C1 -135.40(13) . . . . ? B3 B4 B5 C1 -34.56(10) . . . . ? C1 B4 B5 B10 135.40(13) . . . . ? B9 B4 B5 B10 37.67(12) . . . . ? B3 B4 B5 B10 100.85(14) . . . . ? C1 B4 B5 B11 98.20(12) . . . . ? B9 B4 B5 B11 0.47(15) . . . . ? B10 B4 B5 B11 -37.21(12) . . . . ? B3 B4 B5 B11 63.64(15) . . . . ? C1 B4 B5 B6 34.70(11) . . . . ? B9 B4 B5 B6 -63.03(14) . . . . ? B10 B4 B5 B6 -100.71(13) . . . . ? B3 B4 B5 B6 0.14(16) . . . . ? C1 B5 B6 C25 -107.71(15) . . . . ? B10 B5 B6 C25 154.42(13) . . . . ? B11 B5 B6 C25 118.12(15) . . . . ? B4 B5 B6 C25 -141.37(14) . . . . ? C1 B5 B6 C2 35.43(9) . . . . ? B10 B5 B6 C2 -62.44(13) . . . . ? B11 B5 B6 C2 -98.74(11) . . . . ? B4 B5 B6 C2 1.77(14) . . . . ? C1 B5 B6 B11 134.16(11) . . . . ? B10 B5 B6 B11 36.29(11) . . . . ? B4 B5 B6 B11 100.51(13) . . . . ? B10 B5 B6 C1 -97.87(12) . . . . ? B11 B5 B6 C1 -134.16(11) . . . . ? B4 B5 B6 C1 -33.66(10) . . . . ? C1 B5 B6 B7 94.92(11) . . . . ? B10 B5 B6 B7 -2.95(15) . . . . ? B11 B5 B6 B7 -39.24(11) . . . . ? B4 B5 B6 B7 61.27(14) . . . . ? C25 B6 B7 C2 108.65(14) . . . . ? B11 B6 B7 C2 -131.89(13) . . . . ? C1 B6 B7 C2 -33.50(10) . . . . ? B5 B6 B7 C2 -92.72(11) . . . . ? C25 B6 B7 B12 -155.72(13) . . . . ? C2 B6 B7 B12 95.63(13) . . . . ? B11 B6 B7 B12 -36.26(12) . . . . ? C1 B6 B7 B12 62.12(13) . . . . ? B5 B6 B7 B12 2.90(15) . . . . ? C25 B6 B7 B11 -119.46(15) . . . . ? C2 B6 B7 B11 131.89(13) . . . . ? C1 B6 B7 B11 98.39(12) . . . . ? B5 B6 B7 B11 39.17(11) . . . . ? C25 B6 B7 B8 140.36(14) . . . . ? C2 B6 B7 B8 31.71(11) . . . . ? B11 B6 B7 B8 -100.18(15) . . . . ? C1 B6 B7 B8 -1.80(15) . . . . ? B5 B6 B7 B8 -61.02(15) . . . . ? B12 B7 B8 C2 -133.25(13) . . . . ? B11 B7 B8 C2 -95.44(12) . . . . ? B6 B7 B8 C2 -32.15(11) . . . . ? C2 B7 B8 B9 95.93(13) . . . . ? B12 B7 B8 B9 -37.31(13) . . . . ? B11 B7 B8 B9 0.49(17) . . . . ? B6 B7 B8 B9 63.79(16) . . . . ? C2 B7 B8 B12 133.25(13) . . . . ? B11 B7 B8 B12 37.81(12) . . . . ? B6 B7 B8 B12 101.10(14) . . . . ? C2 B7 B8 B3 31.93(11) . . . . ? B12 B7 B8 B3 -101.31(15) . . . . ? B11 B7 B8 B3 -63.51(16) . . . . ? B6 B7 B8 B3 -0.21(18) . . . . ? C19 B3 B8 C2 -107.51(15) . . . . ? C1 B3 B8 C2 33.59(9) . . . . ? B9 B3 B8 C2 131.85(11) . . . . ? B4 B3 B8 C2 93.19(11) . . . . ? C19 B3 B8 B9 120.63(16) . . . . ? C2 B3 B8 B9 -131.85(11) . . . . ? C1 B3 B8 B9 -98.27(11) . . . . ? B4 B3 B8 B9 -38.66(11) . . . . ? C19 B3 B8 B12 157.03(14) . . . . ? C2 B3 B8 B12 -95.45(14) . . . . ? C1 B3 B8 B12 -61.87(16) . . . . ? B9 B3 B8 B12 36.40(13) . . . . ? B4 B3 B8 B12 -2.26(17) . . . . ? C19 B3 B8 B7 -138.96(14) . . . . ? C2 B3 B8 B7 -31.45(11) . . . . ? C1 B3 B8 B7 2.14(16) . . . . ? B9 B3 B8 B7 100.40(14) . . . . ? B4 B3 B8 B7 61.74(16) . . . . ? C2 B8 B9 B3 -41.75(10) . . . . ? B12 B8 B9 B3 -140.03(12) . . . . ? B7 B8 B9 B3 -103.06(13) . . . . ? C2 B8 B9 B4 -2.50(16) . . . . ? B12 B8 B9 B4 -100.78(14) . . . . ? B7 B8 B9 B4 -63.80(16) . . . . ? B3 B8 B9 B4 39.25(11) . . . . ? C2 B8 B9 B12 98.28(13) . . . . ? B7 B8 B9 B12 36.98(12) . . . . ? B3 B8 B9 B12 140.03(12) . . . . ? C2 B8 B9 B10 60.85(15) . . . . ? B12 B8 B9 B10 -37.43(12) . . . . ? B7 B8 B9 B10 -0.46(17) . . . . ? B3 B8 B9 B10 102.60(13) . . . . ? C19 B3 B9 B8 -109.68(18) . . . . ? C2 B3 B9 B8 40.05(10) . . . . ? C1 B3 B9 B8 96.99(12) . . . . ? B4 B3 B9 B8 136.17(13) . . . . ? C19 B3 B9 B4 114.15(18) . . . . ? C2 B3 B9 B4 -96.12(11) . . . . ? C1 B3 B9 B4 -39.17(11) . . . . ? B8 B3 B9 B4 -136.17(13) . . . . ? C19 B3 B9 B12 -145.91(15) . . . . ? C2 B3 B9 B12 3.82(14) . . . . ? C1 B3 B9 B12 60.76(15) . . . . ? B8 B3 B9 B12 -36.23(12) . . . . ? B4 B3 B9 B12 99.94(13) . . . . ? C19 B3 B9 B10 150.46(16) . . . . ? C2 B3 B9 B10 -59.81(16) . . . . ? C1 B3 B9 B10 -2.87(18) . . . . ? B8 B3 B9 B10 -99.86(16) . . . . ? B4 B3 B9 B10 36.30(13) . . . . ? C1 B4 B9 B8 1.74(16) . . . . ? B10 B4 B9 B8 100.42(15) . . . . ? B5 B4 B9 B8 63.02(15) . . . . ? B3 B4 B9 B8 -39.39(12) . . . . ? C1 B4 B9 B3 41.13(11) . . . . ? B10 B4 B9 B3 139.81(14) . . . . ? B5 B4 B9 B3 102.41(12) . . . . ? C1 B4 B9 B12 -61.72(15) . . . . ? B10 B4 B9 B12 36.96(13) . . . . ? B5 B4 B9 B12 -0.44(16) . . . . ? B3 B4 B9 B12 -102.85(15) . . . . ? C1 B4 B9 B10 -98.68(13) . . . . ? B5 B4 B9 B10 -37.40(12) . . . . ? B3 B4 B9 B10 -139.81(14) . . . . ? C1 B5 B10 B12 -62.49(16) . . . . ? B11 B5 B10 B12 37.83(12) . . . . ? B4 B5 B10 B12 -100.98(13) . . . . ? B6 B5 B10 B12 1.90(16) . . . . ? C1 B5 B10 B4 38.49(11) . . . . ? B11 B5 B10 B4 138.81(12) . . . . ? B6 B5 B10 B4 102.88(12) . . . . ? C1 B5 B10 B11 -100.32(12) . . . . ? B4 B5 B10 B11 -138.81(12) . . . . ? B6 B5 B10 B11 -35.93(10) . . . . ? C1 B5 B10 B9 0.95(18) . . . . ? B11 B5 B10 B9 101.27(15) . . . . ? B4 B5 B10 B9 -37.54(13) . . . . ? B6 B5 B10 B9 65.34(17) . . . . ? C1 B4 B10 B5 -38.31(10) . . . . ? B9 B4 B10 B5 -137.84(14) . . . . ? B3 B4 B10 B5 -101.84(12) . . . . ? C1 B4 B10 B12 62.34(15) . . . . ? B9 B4 B10 B12 -37.18(14) . . . . ? B5 B4 B10 B12 100.65(15) . . . . ? B3 B4 B10 B12 -1.19(17) . . . . ? C1 B4 B10 B11 -1.42(15) . . . . ? B9 B4 B10 B11 -100.94(14) . . . . ? B5 B4 B10 B11 36.90(11) . . . . ? B3 B4 B10 B11 -64.95(15) . . . . ? C1 B4 B10 B9 99.52(13) . . . . ? B5 B4 B10 B9 137.84(14) . . . . ? B3 B4 B10 B9 35.99(12) . . . . ? B8 B9 B10 B5 -63.08(17) . . . . ? B3 B9 B10 B5 1.3(2) . . . . ? B4 B9 B10 B5 37.75(13) . . . . ? B12 B9 B10 B5 -100.71(16) . . . . ? B8 B9 B10 B12 37.63(13) . . . . ? B3 B9 B10 B12 101.99(16) . . . . ? B4 B9 B10 B12 138.46(14) . . . . ? B8 B9 B10 B4 -100.83(14) . . . . ? B3 B9 B10 B4 -36.47(13) . . . . ? B12 B9 B10 B4 -138.46(14) . . . . ? B8 B9 B10 B11 0.25(17) . . . . ? B3 B9 B10 B11 64.61(18) . . . . ? B4 B9 B10 B11 101.08(14) . . . . ? B12 B9 B10 B11 -37.38(13) . . . . ? C25 B6 B11 B5 -115.15(16) . . . . ? C2 B6 B11 B5 95.22(11) . . . . ? C1 B6 B11 B5 38.34(9) . . . . ? B7 B6 B11 B5 135.53(12) . . . . ? C25 B6 B11 B7 109.32(16) . . . . ? C2 B6 B11 B7 -40.31(11) . . . . ? C1 B6 B11 B7 -97.19(11) . . . . ? B5 B6 B11 B7 -135.53(12) . . . . ? C25 B6 B11 B10 -151.28(14) . . . . ? C2 B6 B11 B10 59.09(13) . . . . ? C1 B6 B11 B10 2.22(13) . . . . ? B7 B6 B11 B10 99.40(13) . . . . ? B5 B6 B11 B10 -36.13(11) . . . . ? C25 B6 B11 B12 145.24(15) . . . . ? C2 B6 B11 B12 -4.39(16) . . . . ? C1 B6 B11 B12 -61.26(15) . . . . ? B7 B6 B11 B12 35.93(13) . . . . ? B5 B6 B11 B12 -99.60(15) . . . . ? C1 B5 B11 B6 -40.98(10) . . . . ? B10 B5 B11 B6 -139.86(11) . . . . ? B4 B5 B11 B6 -102.75(12) . . . . ? C1 B5 B11 B7 -1.29(16) . . . . ? B10 B5 B11 B7 -100.17(14) . . . . ? B4 B5 B11 B7 -63.06(16) . . . . ? B6 B5 B11 B7 39.69(12) . . . . ? C1 B5 B11 B10 98.88(12) . . . . ? B4 B5 B11 B10 37.12(11) . . . . ? B6 B5 B11 B10 139.86(11) . . . . ? C1 B5 B11 B12 61.46(15) . . . . ? B10 B5 B11 B12 -37.43(12) . . . . ? B4 B5 B11 B12 -0.31(16) . . . . ? B6 B5 B11 B12 102.44(13) . . . . ? C2 B7 B11 B6 41.42(11) . . . . ? B12 B7 B11 B6 139.96(14) . . . . ? B8 B7 B11 B6 102.35(13) . . . . ? C2 B7 B11 B5 1.65(17) . . . . ? B12 B7 B11 B5 100.18(14) . . . . ? B8 B7 B11 B5 62.57(16) . . . . ? B6 B7 B11 B5 -39.78(12) . . . . ? C2 B7 B11 B10 -61.26(15) . . . . ? B12 B7 B11 B10 37.28(13) . . . . ? B8 B7 B11 B10 -0.33(16) . . . . ? B6 B7 B11 B10 -102.68(13) . . . . ? C2 B7 B11 B12 -98.53(14) . . . . ? B8 B7 B11 B12 -37.61(13) . . . . ? B6 B7 B11 B12 -139.96(13) . . . . ? B5 B10 B11 B6 36.49(10) . . . . ? B12 B10 B11 B6 -101.23(12) . . . . ? B4 B10 B11 B6 -0.57(16) . . . . ? B9 B10 B11 B6 -63.92(15) . . . . ? B12 B10 B11 B5 -137.73(12) . . . . ? B4 B10 B11 B5 -37.06(11) . . . . ? B9 B10 B11 B5 -100.41(13) . . . . ? B5 B10 B11 B7 100.46(12) . . . . ? B12 B10 B11 B7 -37.26(12) . . . . ? B4 B10 B11 B7 63.40(15) . . . . ? B9 B10 B11 B7 0.05(17) . . . . ? B5 B10 B11 B12 137.73(12) . . . . ? B4 B10 B11 B12 100.66(13) . . . . ? B9 B10 B11 B12 37.32(12) . . . . ? C2 B7 B12 B8 -39.80(11) . . . . ? B11 B7 B12 B8 -137.98(13) . . . . ? B6 B7 B12 B8 -102.08(13) . . . . ? C2 B7 B12 B10 60.50(15) . . . . ? B11 B7 B12 B10 -37.68(12) . . . . ? B8 B7 B12 B10 100.30(15) . . . . ? B6 B7 B12 B10 -1.78(17) . . . . ? C2 B7 B12 B9 -3.22(15) . . . . ? B11 B7 B12 B9 -101.40(14) . . . . ? B8 B7 B12 B9 36.58(12) . . . . ? B6 B7 B12 B9 -65.50(15) . . . . ? C2 B7 B12 B11 98.18(12) . . . . ? B8 B7 B12 B11 137.98(13) . . . . ? B6 B7 B12 B11 35.89(11) . . . . ? C2 B8 B12 B7 39.90(12) . . . . ? B9 B8 B12 B7 138.75(13) . . . . ? B3 B8 B12 B7 102.60(14) . . . . ? C2 B8 B12 B10 -61.14(18) . . . . ? B9 B8 B12 B10 37.71(13) . . . . ? B7 B8 B12 B10 -101.04(14) . . . . ? B3 B8 B12 B10 1.56(19) . . . . ? C2 B8 B12 B9 -98.85(13) . . . . ? B7 B8 B12 B9 -138.75(13) . . . . ? B3 B8 B12 B9 -36.15(12) . . . . ? C2 B8 B12 B11 2.35(19) . . . . ? B9 B8 B12 B11 101.20(15) . . . . ? B7 B8 B12 B11 -37.55(13) . . . . ? B3 B8 B12 B11 65.05(18) . . . . ? B5 B10 B12 B7 -0.07(17) . . . . ? B4 B10 B12 B7 -63.75(16) . . . . ? B11 B10 B12 B7 37.60(12) . . . . ? B9 B10 B12 B7 -100.80(14) . . . . ? B5 B10 B12 B8 63.46(17) . . . . ? B4 B10 B12 B8 -0.22(19) . . . . ? B11 B10 B12 B8 101.13(15) . . . . ? B9 B10 B12 B8 -37.27(13) . . . . ? B5 B10 B12 B9 100.73(14) . . . . ? B4 B10 B12 B9 37.05(12) . . . . ? B11 B10 B12 B9 138.40(13) . . . . ? B5 B10 B12 B11 -37.67(12) . . . . ? B4 B10 B12 B11 -101.35(13) . . . . ? B9 B10 B12 B11 -138.40(13) . . . . ? B8 B9 B12 B7 -36.96(12) . . . . ? B3 B9 B12 B7 -0.46(16) . . . . ? B4 B9 B12 B7 63.72(16) . . . . ? B10 B9 B12 B7 100.85(14) . . . . ? B3 B9 B12 B8 36.50(11) . . . . ? B4 B9 B12 B8 100.68(13) . . . . ? B10 B9 B12 B8 137.81(13) . . . . ? B8 B9 B12 B10 -137.81(13) . . . . ? B3 B9 B12 B10 -101.31(13) . . . . ? B4 B9 B12 B10 -37.13(12) . . . . ? B8 B9 B12 B11 -100.43(15) . . . . ? B3 B9 B12 B11 -63.93(16) . . . . ? B4 B9 B12 B11 0.25(18) . . . . ? B10 B9 B12 B11 37.38(13) . . . . ? B6 B11 B12 B7 -36.28(12) . . . . ? B5 B11 B12 B7 -100.41(13) . . . . ? B10 B11 B12 B7 -137.90(13) . . . . ? B6 B11 B12 B8 1.4(2) . . . . ? B5 B11 B12 B8 -62.77(18) . . . . ? B7 B11 B12 B8 37.65(13) . . . . ? B10 B11 B12 B8 -100.25(16) . . . . ? B6 B11 B12 B10 101.61(14) . . . . ? B5 B11 B12 B10 37.48(12) . . . . ? B7 B11 B12 B10 137.90(13) . . . . ? B6 B11 B12 B9 64.17(18) . . . . ? B5 B11 B12 B9 0.04(18) . . . . ? B7 B11 B12 B9 100.45(14) . . . . ? B10 B11 B12 B9 -37.45(13) . . . . ? B10 B5 C1 C13 -150.53(13) . . . . ? B11 B5 C1 C13 146.39(13) . . . . ? B4 B5 C1 C13 -111.31(13) . . . . ? B6 B5 C1 C13 106.26(13) . . . . ? B10 B5 C1 C2 63.47(14) . . . . ? B11 B5 C1 C2 0.39(14) . . . . ? B4 B5 C1 C2 102.70(12) . . . . ? B6 B5 C1 C2 -39.74(10) . . . . ? B10 B5 C1 B4 -39.22(12) . . . . ? B11 B5 C1 B4 -102.30(13) . . . . ? B6 B5 C1 B4 -142.43(12) . . . . ? B10 B5 C1 B3 -2.95(16) . . . . ? B11 B5 C1 B3 -66.03(14) . . . . ? B4 B5 C1 B3 36.27(12) . . . . ? B6 B5 C1 B3 -106.16(12) . . . . ? B10 B5 C1 B6 103.21(13) . . . . ? B11 B5 C1 B6 40.13(11) . . . . ? B4 B5 C1 B6 142.43(12) . . . . ? B9 B4 C1 C13 -146.49(12) . . . . ? B10 B4 C1 C13 150.87(11) . . . . ? B5 B4 C1 C13 112.06(12) . . . . ? B3 B4 C1 C13 -105.86(12) . . . . ? B9 B4 C1 C2 -0.24(14) . . . . ? B10 B4 C1 C2 -62.88(13) . . . . ? B5 B4 C1 C2 -101.69(11) . . . . ? B3 B4 C1 C2 40.39(10) . . . . ? B9 B4 C1 B5 101.45(13) . . . . ? B10 B4 C1 B5 38.81(11) . . . . ? B3 B4 C1 B5 142.08(12) . . . . ? B9 B4 C1 B3 -40.63(11) . . . . ? B10 B4 C1 B3 -103.27(13) . . . . ? B5 B4 C1 B3 -142.08(12) . . . . ? B9 B4 C1 B6 65.62(13) . . . . ? B10 B4 C1 B6 2.99(14) . . . . ? B5 B4 C1 B6 -35.83(10) . . . . ? B3 B4 C1 B6 106.25(11) . . . . ? C19 B3 C1 C13 -3.68(18) . . . . ? C2 B3 C1 C13 -111.54(12) . . . . ? B9 B3 C1 C13 152.85(13) . . . . ? B8 B3 C1 C13 -146.11(12) . . . . ? B4 B3 C1 C13 112.50(13) . . . . ? C19 B3 C1 C2 107.86(15) . . . . ? B9 B3 C1 C2 -95.61(13) . . . . ? B8 B3 C1 C2 -34.57(10) . . . . ? B4 B3 C1 C2 -135.96(12) . . . . ? C19 B3 C1 B5 -152.86(13) . . . . ? C2 B3 C1 B5 99.28(12) . . . . ? B9 B3 C1 B5 3.67(16) . . . . ? B8 B3 C1 B5 64.70(14) . . . . ? B4 B3 C1 B5 -36.69(12) . . . . ? C19 B3 C1 B4 -116.17(16) . . . . ? C2 B3 C1 B4 135.96(12) . . . . ? B9 B3 C1 B4 40.36(12) . . . . ? B8 B3 C1 B4 101.39(13) . . . . ? C19 B3 C1 B6 138.96(13) . . . . ? C2 B3 C1 B6 31.09(10) . . . . ? B9 B3 C1 B6 -64.51(15) . . . . ? B8 B3 C1 B6 -3.48(14) . . . . ? B4 B3 C1 B6 -104.87(12) . . . . ? C25 B6 C1 C13 3.39(17) . . . . ? C2 B6 C1 C13 111.08(12) . . . . ? B11 B6 C1 C13 -152.43(11) . . . . ? B7 B6 C1 C13 145.77(11) . . . . ? B5 B6 C1 C13 -112.78(12) . . . . ? C25 B6 C1 C2 -107.69(14) . . . . ? B11 B6 C1 C2 96.49(11) . . . . ? B7 B6 C1 C2 34.69(10) . . . . ? B5 B6 C1 C2 136.14(12) . . . . ? C25 B6 C1 B5 116.17(14) . . . . ? C2 B6 C1 B5 -136.14(12) . . . . ? B11 B6 C1 B5 -39.65(10) . . . . ? B7 B6 C1 B5 -101.45(12) . . . . ? C25 B6 C1 B4 152.51(12) . . . . ? C2 B6 C1 B4 -99.80(12) . . . . ? B11 B6 C1 B4 -3.31(13) . . . . ? B7 B6 C1 B4 -65.11(13) . . . . ? B5 B6 C1 B4 36.34(11) . . . . ? C25 B6 C1 B3 -139.02(12) . . . . ? C2 B6 C1 B3 -31.32(11) . . . . ? B11 B6 C1 B3 65.17(12) . . . . ? B7 B6 C1 B3 3.37(14) . . . . ? B5 B6 C1 B3 104.82(12) . . . . ? C13 C1 C2 B8 145.10(12) . . . . ? B5 C1 C2 B8 -68.41(13) . . . . ? B4 C1 C2 B8 -1.44(14) . . . . ? B3 C1 C2 B8 39.04(11) . . . . ? B6 C1 C2 B8 -108.44(12) . . . . ? C13 C1 C2 B7 -145.77(13) . . . . ? B5 C1 C2 B7 0.72(15) . . . . ? B4 C1 C2 B7 67.68(14) . . . . ? B3 C1 C2 B7 108.17(13) . . . . ? B6 C1 C2 B7 -39.31(12) . . . . ? C13 C1 C2 B6 -106.46(12) . . . . ? B5 C1 C2 B6 40.03(11) . . . . ? B4 C1 C2 B6 106.99(11) . . . . ? B3 C1 C2 B6 147.48(11) . . . . ? C13 C1 C2 B3 106.06(12) . . . . ? B5 C1 C2 B3 -107.45(11) . . . . ? B4 C1 C2 B3 -40.49(10) . . . . ? B6 C1 C2 B3 -147.48(11) . . . . ? B9 B8 C2 C1 2.47(15) . . . . ? B12 B8 C2 C1 65.22(16) . . . . ? B7 B8 C2 C1 105.71(12) . . . . ? B3 B8 C2 C1 -39.30(10) . . . . ? B9 B8 C2 B7 -103.24(13) . . . . ? B12 B8 C2 B7 -40.49(13) . . . . ? B3 B8 C2 B7 -145.01(12) . . . . ? B9 B8 C2 B6 -68.36(16) . . . . ? B12 B8 C2 B6 -5.61(18) . . . . ? B7 B8 C2 B6 34.88(12) . . . . ? B3 B8 C2 B6 -110.13(12) . . . . ? B9 B8 C2 B3 41.77(11) . . . . ? B12 B8 C2 B3 104.52(15) . . . . ? B7 B8 C2 B3 145.01(12) . . . . ? B12 B7 C2 C1 -63.99(14) . . . . ? B11 B7 C2 C1 -1.50(17) . . . . ? B8 B7 C2 C1 -104.56(13) . . . . ? B6 B7 C2 C1 39.89(12) . . . . ? B12 B7 C2 B8 40.57(12) . . . . ? B11 B7 C2 B8 103.06(15) . . . . ? B6 B7 C2 B8 144.45(13) . . . . ? B12 B7 C2 B6 -103.88(12) . . . . ? B11 B7 C2 B6 -41.39(12) . . . . ? B8 B7 C2 B6 -144.45(13) . . . . ? B12 B7 C2 B3 6.19(15) . . . . ? B11 B7 C2 B3 68.68(15) . . . . ? B8 B7 C2 B3 -34.38(12) . . . . ? B6 B7 C2 B3 110.07(12) . . . . ? C25 B6 C2 C1 109.65(14) . . . . ? B11 B6 C2 C1 -97.66(12) . . . . ? B7 B6 C2 C1 -139.07(13) . . . . ? B5 B6 C2 C1 -36.39(10) . . . . ? C25 B6 C2 B8 -146.31(14) . . . . ? B11 B6 C2 B8 6.38(16) . . . . ? C1 B6 C2 B8 104.05(13) . . . . ? B7 B6 C2 B8 -35.03(14) . . . . ? B5 B6 C2 B8 67.66(14) . . . . ? C25 B6 C2 B7 -111.28(15) . . . . ? B11 B6 C2 B7 41.41(12) . . . . ? C1 B6 C2 B7 139.07(12) . . . . ? B5 B6 C2 B7 102.69(13) . . . . ? C25 B6 C2 B3 142.64(13) . . . . ? B11 B6 C2 B3 -64.67(14) . . . . ? C1 B6 C2 B3 32.99(11) . . . . ? B7 B6 C2 B3 -106.08(14) . . . . ? B5 B6 C2 B3 -3.40(15) . . . . ? C19 B3 C2 C1 -108.35(14) . . . . ? B9 B3 C2 C1 98.13(11) . . . . ? B8 B3 C2 C1 139.05(11) . . . . ? B4 B3 C2 C1 36.76(10) . . . . ? C19 B3 C2 B8 112.60(14) . . . . ? C1 B3 C2 B8 -139.05(11) . . . . ? B9 B3 C2 B8 -40.92(11) . . . . ? B4 B3 C2 B8 -102.29(12) . . . . ? C19 B3 C2 B7 147.15(13) . . . . ? C1 B3 C2 B7 -104.50(11) . . . . ? B9 B3 C2 B7 -6.37(14) . . . . ? B8 B3 C2 B7 34.56(11) . . . . ? B4 B3 C2 B7 -67.73(13) . . . . ? C19 B3 C2 B6 -141.62(13) . . . . ? C1 B3 C2 B6 -33.27(11) . . . . ? B9 B3 C2 B6 64.86(14) . . . . ? B8 B3 C2 B6 105.78(13) . . . . ? B4 B3 C2 B6 3.49(15) . . . . ? C2 C1 C13 C18 -7.23(19) . . . . ? B5 C1 C13 C18 -149.47(14) . . . . ? B4 C1 C13 C18 135.46(14) . . . . ? B3 C1 C13 C18 63.86(17) . . . . ? B6 C1 C13 C18 -77.75(16) . . . . ? C2 C1 C13 C14 175.71(11) . . . . ? B5 C1 C13 C14 33.48(18) . . . . ? B4 C1 C13 C14 -41.60(17) . . . . ? B3 C1 C13 C14 -113.20(13) . . . . ? B6 C1 C13 C14 105.19(14) . . . . ? C18 C13 C14 C15 0.1(2) . . . . ? C1 C13 C14 C15 177.25(13) . . . . ? C13 C14 C15 C16 -0.4(2) . . . . ? C14 C15 C16 C17 0.2(3) . . . . ? C15 C16 C17 C18 0.2(3) . . . . ? C16 C17 C18 C13 -0.5(3) . . . . ? C14 C13 C18 C17 0.4(2) . . . . ? C1 C13 C18 C17 -176.71(14) . . . . ? C2 B3 C19 C20 125.26(17) . . . . ? C1 B3 C19 C20 59.9(2) . . . . ? B9 B3 C19 C20 -89.6(2) . . . . ? B8 B3 C19 C20 -165.59(17) . . . . ? B4 B3 C19 C20 -10.5(2) . . . . ? C2 B3 C19 C24 -56.6(2) . . . . ? C1 B3 C19 C24 -122.01(16) . . . . ? B9 B3 C19 C24 88.5(2) . . . . ? B8 B3 C19 C24 12.5(2) . . . . ? B4 B3 C19 C24 167.60(15) . . . . ? C24 C19 C20 C21 -1.4(3) . . . . ? B3 C19 C20 C21 176.77(18) . . . . ? C19 C20 C21 C22 0.1(3) . . . . ? C20 C21 C22 C23 1.0(3) . . . . ? C21 C22 C23 C24 -0.7(3) . . . . ? C20 C19 C24 C23 1.8(3) . . . . ? B3 C19 C24 C23 -176.48(18) . . . . ? C22 C23 C24 C19 -0.7(3) . . . . ? C2 B6 C25 C26 20.5(2) . . . . ? B11 B6 C25 C26 -124.43(17) . . . . ? C1 B6 C25 C26 86.35(18) . . . . ? B7 B6 C25 C26 -48.8(2) . . . . ? B5 B6 C25 C26 157.15(15) . . . . ? C2 B6 C25 C30 -165.36(13) . . . . ? B11 B6 C25 C30 49.7(2) . . . . ? C1 B6 C25 C30 -99.53(16) . . . . ? B7 B6 C25 C30 125.33(15) . . . . ? B5 B6 C25 C30 -28.7(2) . . . . ? C30 C25 C26 C27 1.3(3) . . . . ? B6 C25 C26 C27 175.65(17) . . . . ? C25 C26 C27 C28 -0.2(3) . . . . ? C26 C27 C28 C29 -1.4(3) . . . . ? C27 C28 C29 C30 1.8(3) . . . . ? C28 C29 C30 C25 -0.6(3) . . . . ? C26 C25 C30 C29 -1.0(2) . . . . ? B6 C25 C30 C29 -175.35(16) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.271 _refine_diff_density_min -0.305 _refine_diff_density_rms 0.048 _database_code_depnum_ccdc_archive 'CCDC 944101' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k120303 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 B10' _chemical_formula_weight 448.58 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 P21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.545(3) _cell_length_b 10.3481(15) _cell_length_c 13.6761(19) _cell_angle_alpha 90.00 _cell_angle_beta 108.811(3) _cell_angle_gamma 90.00 _cell_volume 2484.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4031 _cell_measurement_theta_min 2.285 _cell_measurement_theta_max 26.842 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9818 _exptl_absorpt_correction_T_max 0.9939 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24319 _diffrn_reflns_av_R_equivalents 0.0750 _diffrn_reflns_av_sigmaI/netI 0.0738 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 28.43 _reflns_number_total 6192 _reflns_number_gt 3616 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2000)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2000)' _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 'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+0.2541P] 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 6192 _refine_ls_number_parameters 333 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1346 _refine_ls_R_factor_gt 0.0758 _refine_ls_wR_factor_ref 0.2144 _refine_ls_wR_factor_gt 0.1851 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.34514(14) 0.9881(2) 0.5447(2) 0.0285(6) Uani 1 1 d . . . B4 B 0.37285(15) 1.0545(3) 0.4420(2) 0.0350(6) Uani 1 1 d . . . H4 H 0.4162 1.1311 0.4585 0.042 Uiso 1 1 calc R . . B5 B 0.29583(16) 1.0554(3) 0.3260(2) 0.0334(6) Uani 1 1 d . . . H5 H 0.2895 1.1318 0.2679 0.040 Uiso 1 1 calc R . . B6 B 0.21423(15) 0.9886(2) 0.34880(19) 0.0269(6) Uani 1 1 d . . . B7 B 0.23868(15) 0.8260(3) 0.3906(2) 0.0302(6) Uani 1 1 d . . . H7 H 0.1942 0.7513 0.3744 0.036 Uiso 1 1 calc R . . B8 B 0.26947(17) 0.8927(3) 0.2918(2) 0.0353(6) Uani 1 1 d . . . H8 H 0.2458 0.8611 0.2109 0.042 Uiso 1 1 calc R . . B9 B 0.36747(17) 0.9350(3) 0.3474(2) 0.0419(7) Uani 1 1 d . . . H9 H 0.4074 0.9319 0.3030 0.050 Uiso 1 1 calc R . . B10 B 0.39586(16) 0.8927(3) 0.4808(2) 0.0377(7) Uani 1 1 d . . . H10 H 0.4544 0.8612 0.5224 0.045 Uiso 1 1 calc R . . B11 B 0.31686(15) 0.8251(3) 0.5076(2) 0.0311(6) Uani 1 1 d . . . H11 H 0.3232 0.7501 0.5667 0.037 Uiso 1 1 calc R . . B12 B 0.33165(17) 0.7924(3) 0.3873(2) 0.0385(7) Uani 1 1 d . . . H12 H 0.3481 0.6959 0.3682 0.046 Uiso 1 1 calc R . . C1 C 0.28134(12) 1.0803(2) 0.44371(17) 0.0257(5) Uani 1 1 d . . . C2 C 0.24808(12) 0.9429(2) 0.48290(16) 0.0241(5) Uani 1 1 d . . . C13 C 0.25919(13) 1.2147(2) 0.46861(17) 0.0276(5) Uani 1 1 d . . . C14 C 0.29870(16) 1.3193(2) 0.4472(2) 0.0430(7) Uani 1 1 d . . . H14 H 0.3364 1.3058 0.4171 0.052 Uiso 1 1 calc R . . C15 C 0.28197(18) 1.4439(3) 0.4707(2) 0.0549(8) Uani 1 1 d . . . H15 H 0.3094 1.5131 0.4573 0.066 Uiso 1 1 calc R . . C16 C 0.22597(18) 1.4662(3) 0.5131(2) 0.0509(8) Uani 1 1 d . . . H16 H 0.2153 1.5500 0.5289 0.061 Uiso 1 1 calc R . . C17 C 0.18569(17) 1.3641(3) 0.5322(2) 0.0460(7) Uani 1 1 d . . . H17 H 0.1470 1.3789 0.5604 0.055 Uiso 1 1 calc R . . C18 C 0.20178(15) 1.2389(2) 0.51020(19) 0.0369(6) Uani 1 1 d . . . H18 H 0.1737 1.1705 0.5235 0.044 Uiso 1 1 calc R . . C19 C 0.19284(13) 0.93916(19) 0.54357(17) 0.0248(5) Uani 1 1 d . . . C20 C 0.11872(14) 0.8967(2) 0.4955(2) 0.0384(6) Uani 1 1 d . . . H20 H 0.1030 0.8749 0.4258 0.046 Uiso 1 1 calc R . . C21 C 0.06811(16) 0.8868(3) 0.5508(2) 0.0475(7) Uani 1 1 d . . . H21 H 0.0188 0.8572 0.5181 0.057 Uiso 1 1 calc R . . C22 C 0.08977(16) 0.9199(3) 0.6529(2) 0.0481(7) Uani 1 1 d . . . H22 H 0.0553 0.9141 0.6892 0.058 Uiso 1 1 calc R . . C23 C 0.16236(16) 0.9616(3) 0.7012(2) 0.0475(7) Uani 1 1 d . . . H23 H 0.1772 0.9847 0.7706 0.057 Uiso 1 1 calc R . . C24 C 0.21431(14) 0.9699(3) 0.64730(18) 0.0388(6) Uani 1 1 d . . . H24 H 0.2640 0.9964 0.6815 0.047 Uiso 1 1 calc R . . C25 C 0.38568(12) 1.0344(2) 0.65889(18) 0.0316(5) Uani 1 1 d . . . C26 C 0.39874(15) 1.1632(3) 0.6890(2) 0.0420(6) Uani 1 1 d . . . H26 H 0.3761 1.2279 0.6419 0.050 Uiso 1 1 calc R . . C27 C 0.44437(15) 1.1971(3) 0.7867(2) 0.0463(7) Uani 1 1 d . . . H27 H 0.4524 1.2839 0.8047 0.056 Uiso 1 1 calc R . . C28 C 0.47821(16) 1.1029(3) 0.8578(2) 0.0525(8) Uani 1 1 d . . . H28 H 0.5091 1.1259 0.9237 0.063 Uiso 1 1 calc R . . C29 C 0.46615(17) 0.9744(3) 0.8311(2) 0.0540(8) Uani 1 1 d . . . H29 H 0.4891 0.9104 0.8787 0.065 Uiso 1 1 calc R . . C30 C 0.41990(15) 0.9413(3) 0.7332(2) 0.0417(6) Uani 1 1 d . . . H30 H 0.4113 0.8544 0.7163 0.050 Uiso 1 1 calc R . . C31 C 0.13164(13) 1.0345(2) 0.28188(17) 0.0297(5) Uani 1 1 d . . . C32 C 0.11038(14) 1.1629(2) 0.26193(19) 0.0366(6) Uani 1 1 d . . . H32 H 0.1430 1.2275 0.2982 0.044 Uiso 1 1 calc R . . C33 C 0.04167(15) 1.1971(3) 0.1893(2) 0.0430(7) Uani 1 1 d . . . H33 H 0.0285 1.2839 0.1780 0.052 Uiso 1 1 calc R . . C34 C -0.00741(15) 1.1031(3) 0.1336(2) 0.0477(7) Uani 1 1 d . . . H34 H -0.0535 1.1258 0.0846 0.057 Uiso 1 1 calc R . . C35 C 0.01286(16) 0.9758(3) 0.1516(2) 0.0496(7) Uani 1 1 d . . . H35 H -0.0197 0.9117 0.1145 0.060 Uiso 1 1 calc R . . C36 C 0.08100(15) 0.9416(2) 0.2242(2) 0.0423(6) Uani 1 1 d . . . H36 H 0.0936 0.8546 0.2351 0.051 Uiso 1 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 B3 0.0236(13) 0.0268(13) 0.0349(14) 0.0036(11) 0.0093(11) 0.0000(10) B4 0.0245(14) 0.0395(16) 0.0423(16) 0.0096(13) 0.0127(12) -0.0005(12) B5 0.0350(15) 0.0380(15) 0.0307(14) 0.0056(12) 0.0155(12) 0.0004(12) B6 0.0317(14) 0.0258(13) 0.0238(13) 0.0018(10) 0.0096(11) -0.0007(11) B7 0.0322(15) 0.0268(13) 0.0318(14) -0.0007(11) 0.0105(12) 0.0040(11) B8 0.0431(17) 0.0350(15) 0.0305(15) -0.0002(12) 0.0158(13) 0.0062(13) B9 0.0393(17) 0.0479(18) 0.0462(18) 0.0066(14) 0.0247(15) 0.0068(14) B10 0.0270(14) 0.0432(17) 0.0431(17) 0.0078(13) 0.0115(13) 0.0090(12) B11 0.0308(14) 0.0266(13) 0.0348(15) 0.0038(11) 0.0089(12) 0.0061(11) B12 0.0432(17) 0.0354(15) 0.0409(17) -0.0001(13) 0.0190(14) 0.0110(13) C1 0.0239(11) 0.0253(11) 0.0273(12) 0.0033(9) 0.0076(9) -0.0014(9) C2 0.0242(11) 0.0223(11) 0.0253(11) 0.0007(9) 0.0075(9) -0.0016(9) C13 0.0283(12) 0.0242(11) 0.0249(11) 0.0026(9) 0.0012(10) -0.0019(9) C14 0.0445(16) 0.0313(13) 0.0520(17) 0.0068(12) 0.0142(14) -0.0037(11) C15 0.061(2) 0.0267(14) 0.069(2) 0.0049(13) 0.0105(17) -0.0113(13) C16 0.075(2) 0.0268(14) 0.0429(16) -0.0050(12) 0.0075(15) 0.0064(14) C17 0.0641(18) 0.0386(15) 0.0377(15) 0.0023(12) 0.0195(14) 0.0143(14) C18 0.0452(15) 0.0282(13) 0.0393(14) 0.0034(11) 0.0166(12) 0.0051(11) C19 0.0278(11) 0.0183(10) 0.0289(12) 0.0030(9) 0.0102(10) -0.0002(9) C20 0.0362(14) 0.0479(15) 0.0331(13) -0.0085(11) 0.0138(11) -0.0143(12) C21 0.0353(15) 0.0576(18) 0.0547(18) -0.0077(14) 0.0217(13) -0.0139(13) C22 0.0499(17) 0.0503(17) 0.0571(18) 0.0037(14) 0.0354(15) -0.0008(13) C23 0.0524(17) 0.0632(18) 0.0339(14) -0.0002(13) 0.0236(13) 0.0008(14) C24 0.0326(13) 0.0546(16) 0.0267(13) -0.0012(11) 0.0063(11) -0.0025(12) C25 0.0190(11) 0.0377(13) 0.0347(13) 0.0047(10) 0.0042(10) -0.0039(9) C26 0.0380(15) 0.0381(15) 0.0423(15) -0.0014(12) 0.0025(12) 0.0015(11) C27 0.0393(15) 0.0506(17) 0.0438(16) -0.0124(13) 0.0063(13) -0.0079(13) C28 0.0432(16) 0.078(2) 0.0306(15) -0.0062(14) 0.0036(13) -0.0131(15) C29 0.0510(18) 0.064(2) 0.0373(16) 0.0125(14) 0.0006(14) -0.0098(15) C30 0.0388(14) 0.0397(14) 0.0396(15) 0.0069(12) 0.0028(12) -0.0064(12) C31 0.0315(12) 0.0332(13) 0.0243(12) 0.0004(10) 0.0090(10) -0.0001(10) C32 0.0382(14) 0.0343(13) 0.0333(13) -0.0007(11) 0.0059(11) 0.0016(11) C33 0.0417(15) 0.0439(15) 0.0392(15) 0.0053(12) 0.0073(13) 0.0138(12) C34 0.0326(14) 0.067(2) 0.0353(15) 0.0056(13) -0.0010(12) 0.0093(13) C35 0.0413(15) 0.0545(18) 0.0418(16) -0.0017(13) -0.0024(13) -0.0076(13) C36 0.0411(15) 0.0365(14) 0.0398(15) 0.0009(11) 0.0000(12) -0.0048(12) _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 B3 C25 1.573(4) . ? B3 B10 1.776(4) . ? B3 C1 1.779(3) . ? B3 B4 1.781(4) . ? B3 C2 1.787(3) . ? B3 B11 1.790(4) . ? B4 C1 1.725(3) . ? B4 B5 1.760(4) . ? B4 B10 1.766(4) . ? B4 B9 1.768(4) . ? B4 H4 1.1000 . ? B5 C1 1.735(3) . ? B5 B8 1.774(4) . ? B5 B9 1.776(4) . ? B5 B6 1.781(4) . ? B5 H5 1.1000 . ? B6 C31 1.583(3) . ? B6 C1 1.759(3) . ? B6 B8 1.776(4) . ? B6 B7 1.787(4) . ? B6 C2 1.799(3) . ? B7 C2 1.716(3) . ? B7 B8 1.767(4) . ? B7 B12 1.774(4) . ? B7 B11 1.779(4) . ? B7 H7 1.1000 . ? B8 B12 1.772(4) . ? B8 B9 1.784(4) . ? B8 H8 1.1000 . ? B9 B12 1.775(4) . ? B9 B10 1.782(4) . ? B9 H9 1.1000 . ? B10 B11 1.765(4) . ? B10 B12 1.774(4) . ? B10 H10 1.1000 . ? B11 C2 1.717(3) . ? B11 B12 1.785(4) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C13 1.520(3) . ? C1 C2 1.704(3) . ? C2 C19 1.513(3) . ? C13 C18 1.382(3) . ? C13 C14 1.390(3) . ? C14 C15 1.387(4) . ? C14 H14 0.9300 . ? C15 C16 1.363(4) . ? C15 H15 0.9300 . ? C16 C17 1.367(4) . ? C16 H16 0.9300 . ? C17 C18 1.384(3) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.381(3) . ? C19 C20 1.390(3) . ? C20 C21 1.386(3) . ? C20 H20 0.9300 . ? C21 C22 1.366(4) . ? C21 H21 0.9300 . ? C22 C23 1.364(4) . ? C22 H22 0.9300 . ? C23 C24 1.392(3) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.394(3) . ? C25 C30 1.395(3) . ? C26 C27 1.377(4) . ? C26 H26 0.9300 . ? C27 C28 1.377(4) . ? C27 H27 0.9300 . ? C28 C29 1.378(4) . ? C28 H28 0.9300 . ? C29 C30 1.380(4) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.388(3) . ? C31 C36 1.397(3) . ? C32 C33 1.385(3) . ? C32 H32 0.9300 . ? C33 C34 1.382(4) . ? C33 H33 0.9300 . ? C34 C35 1.370(4) . ? C34 H34 0.9300 . ? C35 C36 1.378(4) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? 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 C25 B3 B10 119.9(2) . . ? C25 B3 C1 126.35(19) . . ? B10 B3 C1 103.97(18) . . ? C25 B3 B4 119.9(2) . . ? B10 B3 B4 59.55(15) . . ? C1 B3 B4 57.98(14) . . ? C25 B3 C2 129.43(19) . . ? B10 B3 C2 103.55(18) . . ? C1 B3 C2 57.08(12) . . ? B4 B3 C2 103.34(17) . . ? C25 B3 B11 124.8(2) . . ? B10 B3 B11 59.32(15) . . ? C1 B3 B11 102.96(18) . . ? B4 B3 B11 105.79(19) . . ? C2 B3 B11 57.38(13) . . ? C1 B4 B5 59.69(14) . . ? C1 B4 B10 106.65(18) . . ? B5 B4 B10 108.9(2) . . ? C1 B4 B9 107.1(2) . . ? B5 B4 B9 60.43(17) . . ? B10 B4 B9 60.55(17) . . ? C1 B4 B3 60.95(14) . . ? B5 B4 B3 110.89(19) . . ? B10 B4 B3 60.08(15) . . ? B9 B4 B3 110.2(2) . . ? C1 B4 H4 122.9 . . ? B5 B4 H4 120.5 . . ? B10 B4 H4 122.1 . . ? B9 B4 H4 121.2 . . ? B3 B4 H4 119.6 . . ? C1 B5 B4 59.17(15) . . ? C1 B5 B8 105.87(18) . . ? B4 B5 B8 107.9(2) . . ? C1 B5 B9 106.40(19) . . ? B4 B5 B9 60.03(17) . . ? B8 B5 B9 60.34(17) . . ? C1 B5 B6 60.03(14) . . ? B4 B5 B6 109.16(18) . . ? B8 B5 B6 59.97(15) . . ? B9 B5 B6 109.3(2) . . ? C1 B5 H5 123.5 . . ? B4 B5 H5 121.4 . . ? B8 B5 H5 122.4 . . ? B9 B5 H5 121.5 . . ? B6 B5 H5 120.5 . . ? C31 B6 C1 125.95(19) . . ? C31 B6 B8 120.09(19) . . ? C1 B6 B8 104.73(18) . . ? C31 B6 B5 120.03(19) . . ? C1 B6 B5 58.69(14) . . ? B8 B6 B5 59.82(15) . . ? C31 B6 B7 124.5(2) . . ? C1 B6 B7 103.06(17) . . ? B8 B6 B7 59.47(15) . . ? B5 B6 B7 106.23(18) . . ? C31 B6 C2 128.51(18) . . ? C1 B6 C2 57.20(12) . . ? B8 B6 C2 103.86(17) . . ? B5 B6 C2 104.10(17) . . ? B7 B6 C2 57.18(13) . . ? C2 B7 B8 107.81(18) . . ? C2 B7 B12 106.74(19) . . ? B8 B7 B12 60.07(16) . . ? C2 B7 B11 58.81(14) . . ? B8 B7 B11 108.6(2) . . ? B12 B7 B11 60.33(16) . . ? C2 B7 B6 61.77(13) . . ? B8 B7 B6 59.96(15) . . ? B12 B7 B6 108.97(19) . . ? B11 B7 B6 109.97(18) . . ? C2 B7 H7 122.4 . . ? B8 B7 H7 121.8 . . ? B12 B7 H7 121.9 . . ? B11 B7 H7 121.2 . . ? B6 B7 H7 120.0 . . ? B7 B8 B12 60.14(16) . . ? B7 B8 B5 107.39(19) . . ? B12 B8 B5 107.7(2) . . ? B7 B8 B6 60.57(14) . . ? B12 B8 B6 109.52(19) . . ? B5 B8 B6 60.21(15) . . ? B7 B8 B9 107.8(2) . . ? B12 B8 B9 59.88(17) . . ? B5 B8 B9 59.88(16) . . ? B6 B8 B9 109.2(2) . . ? B7 B8 H8 122.0 . . ? B12 B8 H8 121.4 . . ? B5 B8 H8 122.3 . . ? B6 B8 H8 120.5 . . ? B9 B8 H8 121.6 . . ? B4 B9 B12 107.2(2) . . ? B4 B9 B5 59.55(16) . . ? B12 B9 B5 107.5(2) . . ? B4 B9 B10 59.67(17) . . ? B12 B9 B10 59.85(17) . . ? B5 B9 B10 107.5(2) . . ? B4 B9 B8 107.03(19) . . ? B12 B9 B8 59.74(17) . . ? B5 B9 B8 59.77(16) . . ? B10 B9 B8 107.5(2) . . ? B4 B9 H9 122.4 . . ? B12 B9 H9 122.1 . . ? B5 B9 H9 122.0 . . ? B10 B9 H9 122.0 . . ? B8 B9 H9 122.1 . . ? B11 B10 B4 107.53(19) . . ? B11 B10 B12 60.59(16) . . ? B4 B10 B12 107.3(2) . . ? B11 B10 B3 60.74(15) . . ? B4 B10 B3 60.37(15) . . ? B12 B10 B3 109.94(19) . . ? B11 B10 B9 108.6(2) . . ? B4 B10 B9 59.78(17) . . ? B12 B10 B9 59.87(17) . . ? B3 B10 B9 109.77(19) . . ? B11 B10 H10 121.5 . . ? B4 B10 H10 122.6 . . ? B12 B10 H10 121.4 . . ? B3 B10 H10 120.1 . . ? B9 B10 H10 121.2 . . ? C2 B11 B10 106.97(18) . . ? C2 B11 B7 58.76(14) . . ? B10 B11 B7 107.55(19) . . ? C2 B11 B12 106.18(19) . . ? B10 B11 B12 59.97(17) . . ? B7 B11 B12 59.67(16) . . ? C2 B11 B3 61.20(14) . . ? B10 B11 B3 59.93(15) . . ? B7 B11 B3 109.23(18) . . ? B12 B11 B3 108.79(19) . . ? C2 B11 H11 122.8 . . ? B10 B11 H11 122.2 . . ? B7 B11 H11 121.8 . . ? B12 B11 H11 122.2 . . ? B3 B11 H11 120.3 . . ? B8 B12 B7 59.79(16) . . ? B8 B12 B10 108.3(2) . . ? B7 B12 B10 107.39(19) . . ? B8 B12 B9 60.39(17) . . ? B7 B12 B9 107.9(2) . . ? B10 B12 B9 60.28(17) . . ? B8 B12 B11 108.11(19) . . ? B7 B12 B11 60.00(15) . . ? B10 B12 B11 59.44(16) . . ? B9 B12 B11 108.0(2) . . ? B8 B12 H12 121.4 . . ? B7 B12 H12 122.1 . . ? B10 B12 H12 121.9 . . ? B9 B12 H12 121.5 . . ? B11 B12 H12 121.9 . . ? C13 C1 C2 122.81(18) . . ? C13 C1 B4 118.88(18) . . ? C2 C1 B4 109.40(17) . . ? C13 C1 B5 118.53(18) . . ? C2 C1 B5 110.38(17) . . ? B4 C1 B5 61.14(15) . . ? C13 C1 B6 118.78(18) . . ? C2 C1 B6 62.60(13) . . ? B4 C1 B6 111.80(18) . . ? B5 C1 B6 61.28(14) . . ? C13 C1 B3 118.50(18) . . ? C2 C1 B3 61.69(13) . . ? B4 C1 B3 61.07(14) . . ? B5 C1 B3 112.19(17) . . ? B6 C1 B3 114.75(16) . . ? C19 C2 C1 124.89(17) . . ? C19 C2 B7 117.35(17) . . ? C1 C2 B7 108.53(17) . . ? C19 C2 B11 117.75(17) . . ? C1 C2 B11 109.44(17) . . ? B7 C2 B11 62.43(15) . . ? C19 C2 B3 120.29(18) . . ? C1 C2 B3 61.23(13) . . ? B7 C2 B3 112.35(17) . . ? B11 C2 B3 61.42(14) . . ? C19 C2 B6 119.37(17) . . ? C1 C2 B6 60.20(13) . . ? B7 C2 B6 61.04(14) . . ? B11 C2 B6 112.30(17) . . ? B3 C2 B6 112.37(16) . . ? C18 C13 C14 118.3(2) . . ? C18 C13 C1 123.9(2) . . ? C14 C13 C1 117.8(2) . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.9(3) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 119.2(3) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C16 C17 C18 120.8(3) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C13 C18 C17 120.5(2) . . ? C13 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C24 C19 C20 118.2(2) . . ? C24 C19 C2 122.4(2) . . ? C20 C19 C2 119.4(2) . . ? C21 C20 C19 120.4(2) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C22 C21 C20 120.8(3) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C23 C22 C21 119.6(2) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 120.4(3) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C19 C24 C23 120.7(2) . . ? C19 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C26 C25 C30 116.8(2) . . ? C26 C25 B3 124.5(2) . . ? C30 C25 B3 118.2(2) . . ? C27 C26 C25 121.6(3) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 120.1(3) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C27 C28 C29 119.9(3) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C28 C29 C30 119.6(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C29 C30 C25 122.0(3) . . ? C29 C30 H30 119.0 . . ? C25 C30 H30 119.0 . . ? C32 C31 C36 116.8(2) . . ? C32 C31 B6 124.2(2) . . ? C36 C31 B6 118.0(2) . . ? C33 C32 C31 121.5(2) . . ? C33 C32 H32 119.2 . . ? C31 C32 H32 119.2 . . ? C34 C33 C32 120.3(3) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C35 C34 C33 119.0(2) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? C34 C35 C36 120.7(3) . . ? C34 C35 H35 119.6 . . ? C36 C35 H35 119.6 . . ? C35 C36 C31 121.6(2) . . ? C35 C36 H36 119.2 . . ? C31 C36 H36 119.2 . . ? 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 C25 B3 B4 C1 -116.5(2) . . . . ? B10 B3 B4 C1 134.3(2) . . . . ? C2 B3 B4 C1 36.21(15) . . . . ? B11 B3 B4 C1 95.63(18) . . . . ? C25 B3 B4 B5 -150.4(2) . . . . ? B10 B3 B4 B5 100.4(2) . . . . ? C1 B3 B4 B5 -33.90(18) . . . . ? C2 B3 B4 B5 2.3(2) . . . . ? B11 B3 B4 B5 61.7(2) . . . . ? C25 B3 B4 B10 109.2(2) . . . . ? C1 B3 B4 B10 -134.3(2) . . . . ? C2 B3 B4 B10 -98.05(19) . . . . ? B11 B3 B4 B10 -38.62(18) . . . . ? C25 B3 B4 B9 144.6(2) . . . . ? B10 B3 B4 B9 35.36(19) . . . . ? C1 B3 B4 B9 -98.9(2) . . . . ? C2 B3 B4 B9 -62.7(2) . . . . ? B11 B3 B4 B9 -3.3(2) . . . . ? B10 B4 B5 C1 98.68(19) . . . . ? B9 B4 B5 C1 136.36(19) . . . . ? B3 B4 B5 C1 34.38(18) . . . . ? C1 B4 B5 B8 -98.18(19) . . . . ? B10 B4 B5 B8 0.5(2) . . . . ? B9 B4 B5 B8 38.19(18) . . . . ? B3 B4 B5 B8 -63.8(2) . . . . ? C1 B4 B5 B9 -136.36(19) . . . . ? B10 B4 B5 B9 -37.69(19) . . . . ? B3 B4 B5 B9 -102.0(2) . . . . ? C1 B4 B5 B6 -34.58(17) . . . . ? B10 B4 B5 B6 64.1(2) . . . . ? B9 B4 B5 B6 101.8(2) . . . . ? B3 B4 B5 B6 -0.2(3) . . . . ? C1 B5 B6 C31 116.2(2) . . . . ? B4 B5 B6 C31 150.5(2) . . . . ? B8 B5 B6 C31 -109.5(2) . . . . ? B9 B5 B6 C31 -145.5(2) . . . . ? B4 B5 B6 C1 34.24(17) . . . . ? B8 B5 B6 C1 134.26(19) . . . . ? B9 B5 B6 C1 98.2(2) . . . . ? C1 B5 B6 B8 -134.26(19) . . . . ? B4 B5 B6 B8 -100.0(2) . . . . ? B9 B5 B6 B8 -36.04(19) . . . . ? C1 B5 B6 B7 -95.65(18) . . . . ? B4 B5 B6 B7 -61.4(2) . . . . ? B8 B5 B6 B7 38.62(18) . . . . ? B9 B5 B6 B7 2.6(2) . . . . ? C1 B5 B6 C2 -36.23(15) . . . . ? B4 B5 B6 C2 -2.0(2) . . . . ? B8 B5 B6 C2 98.03(18) . . . . ? B9 B5 B6 C2 62.0(2) . . . . ? C31 B6 B7 C2 -117.1(2) . . . . ? C1 B6 B7 C2 35.77(15) . . . . ? B8 B6 B7 C2 135.34(19) . . . . ? B5 B6 B7 C2 96.56(18) . . . . ? C31 B6 B7 B8 107.5(2) . . . . ? C1 B6 B7 B8 -99.57(19) . . . . ? B5 B6 B7 B8 -38.78(18) . . . . ? C2 B6 B7 B8 -135.34(19) . . . . ? C31 B6 B7 B12 143.6(2) . . . . ? C1 B6 B7 B12 -63.5(2) . . . . ? B8 B6 B7 B12 36.07(19) . . . . ? B5 B6 B7 B12 -2.7(2) . . . . ? C2 B6 B7 B12 -99.3(2) . . . . ? C31 B6 B7 B11 -152.0(2) . . . . ? C1 B6 B7 B11 0.9(2) . . . . ? B8 B6 B7 B11 100.5(2) . . . . ? B5 B6 B7 B11 61.7(2) . . . . ? C2 B6 B7 B11 -34.87(16) . . . . ? C2 B7 B8 B12 99.4(2) . . . . ? B11 B7 B8 B12 37.21(18) . . . . ? B6 B7 B8 B12 140.0(2) . . . . ? C2 B7 B8 B5 -1.3(3) . . . . ? B12 B7 B8 B5 -100.8(2) . . . . ? B11 B7 B8 B5 -63.6(2) . . . . ? B6 B7 B8 B5 39.25(18) . . . . ? C2 B7 B8 B6 -40.57(17) . . . . ? B12 B7 B8 B6 -140.0(2) . . . . ? B11 B7 B8 B6 -102.81(19) . . . . ? C2 B7 B8 B9 61.8(2) . . . . ? B12 B7 B8 B9 -37.62(19) . . . . ? B11 B7 B8 B9 -0.4(2) . . . . ? B6 B7 B8 B9 102.4(2) . . . . ? C1 B5 B8 B7 0.7(2) . . . . ? B4 B5 B8 B7 62.8(2) . . . . ? B9 B5 B8 B7 100.9(2) . . . . ? B6 B5 B8 B7 -39.42(18) . . . . ? C1 B5 B8 B12 -62.7(2) . . . . ? B4 B5 B8 B12 -0.6(2) . . . . ? B9 B5 B8 B12 37.48(19) . . . . ? B6 B5 B8 B12 -102.8(2) . . . . ? C1 B5 B8 B6 40.16(17) . . . . ? B4 B5 B8 B6 102.2(2) . . . . ? B9 B5 B8 B6 140.3(2) . . . . ? C1 B5 B8 B9 -100.1(2) . . . . ? B4 B5 B8 B9 -38.05(19) . . . . ? B6 B5 B8 B9 -140.3(2) . . . . ? C31 B6 B8 B7 -114.7(2) . . . . ? C1 B6 B8 B7 96.67(18) . . . . ? B5 B6 B8 B7 135.9(2) . . . . ? C2 B6 B8 B7 37.47(16) . . . . ? C31 B6 B8 B12 -150.9(2) . . . . ? C1 B6 B8 B12 60.4(2) . . . . ? B5 B6 B8 B12 99.7(2) . . . . ? B7 B6 B8 B12 -36.24(19) . . . . ? C2 B6 B8 B12 1.2(2) . . . . ? C31 B6 B8 B5 109.4(2) . . . . ? C1 B6 B8 B5 -39.25(16) . . . . ? B7 B6 B8 B5 -135.9(2) . . . . ? C2 B6 B8 B5 -98.44(18) . . . . ? C31 B6 B8 B9 145.2(2) . . . . ? C1 B6 B8 B9 -3.4(2) . . . . ? B5 B6 B8 B9 35.81(19) . . . . ? B7 B6 B8 B9 -100.1(2) . . . . ? C2 B6 B8 B9 -62.6(2) . . . . ? C1 B4 B9 B12 -62.0(2) . . . . ? B5 B4 B9 B12 -100.5(2) . . . . ? B10 B4 B9 B12 37.84(19) . . . . ? B3 B4 B9 B12 2.7(3) . . . . ? C1 B4 B9 B5 38.56(17) . . . . ? B10 B4 B9 B5 138.4(2) . . . . ? B3 B4 B9 B5 103.2(2) . . . . ? C1 B4 B9 B10 -99.8(2) . . . . ? B5 B4 B9 B10 -138.4(2) . . . . ? B3 B4 B9 B10 -35.17(18) . . . . ? C1 B4 B9 B8 0.8(3) . . . . ? B5 B4 B9 B8 -37.73(18) . . . . ? B10 B4 B9 B8 100.6(2) . . . . ? B3 B4 B9 B8 65.5(2) . . . . ? C1 B5 B9 B4 -38.15(17) . . . . ? B8 B5 B9 B4 -137.4(2) . . . . ? B6 B5 B9 B4 -101.5(2) . . . . ? C1 B5 B9 B12 61.9(3) . . . . ? B4 B5 B9 B12 100.0(2) . . . . ? B8 B5 B9 B12 -37.36(19) . . . . ? B6 B5 B9 B12 -1.5(3) . . . . ? C1 B5 B9 B10 -1.2(3) . . . . ? B4 B5 B9 B10 36.95(19) . . . . ? B8 B5 B9 B10 -100.4(2) . . . . ? B6 B5 B9 B10 -64.5(3) . . . . ? C1 B5 B9 B8 99.2(2) . . . . ? B4 B5 B9 B8 137.4(2) . . . . ? B6 B5 B9 B8 35.88(19) . . . . ? B7 B8 B9 B4 -62.5(2) . . . . ? B12 B8 B9 B4 -100.3(2) . . . . ? B5 B8 B9 B4 37.63(18) . . . . ? B6 B8 B9 B4 1.7(3) . . . . ? B7 B8 B9 B12 37.74(18) . . . . ? B5 B8 B9 B12 137.9(2) . . . . ? B6 B8 B9 B12 102.0(2) . . . . ? B7 B8 B9 B5 -100.2(2) . . . . ? B12 B8 B9 B5 -137.9(2) . . . . ? B6 B8 B9 B5 -35.94(18) . . . . ? B7 B8 B9 B10 0.2(3) . . . . ? B12 B8 B9 B10 -37.50(19) . . . . ? B5 B8 B9 B10 100.4(2) . . . . ? B6 B8 B9 B10 64.5(2) . . . . ? C1 B4 B10 B11 -1.1(3) . . . . ? B5 B4 B10 B11 -64.1(2) . . . . ? B9 B4 B10 B11 -101.7(2) . . . . ? B3 B4 B10 B11 39.71(18) . . . . ? C1 B4 B10 B12 62.7(2) . . . . ? B5 B4 B10 B12 -0.2(3) . . . . ? B9 B4 B10 B12 -37.87(19) . . . . ? B3 B4 B10 B12 103.5(2) . . . . ? C1 B4 B10 B3 -40.81(18) . . . . ? B5 B4 B10 B3 -103.8(2) . . . . ? B9 B4 B10 B3 -141.4(2) . . . . ? C1 B4 B10 B9 100.6(2) . . . . ? B5 B4 B10 B9 37.63(19) . . . . ? B3 B4 B10 B9 141.4(2) . . . . ? C25 B3 B10 B11 115.1(2) . . . . ? C1 B3 B10 B11 -96.96(18) . . . . ? B4 B3 B10 B11 -135.7(2) . . . . ? C2 B3 B10 B11 -38.03(16) . . . . ? C25 B3 B10 B4 -109.2(2) . . . . ? C1 B3 B10 B4 38.74(17) . . . . ? C2 B3 B10 B4 97.67(18) . . . . ? B11 B3 B10 B4 135.7(2) . . . . ? C25 B3 B10 B12 151.8(2) . . . . ? C1 B3 B10 B12 -60.3(2) . . . . ? B4 B3 B10 B12 -99.0(2) . . . . ? C2 B3 B10 B12 -1.4(2) . . . . ? B11 B3 B10 B12 36.68(19) . . . . ? C25 B3 B10 B9 -144.1(2) . . . . ? C1 B3 B10 B9 3.8(2) . . . . ? B4 B3 B10 B9 -34.9(2) . . . . ? C2 B3 B10 B9 62.7(2) . . . . ? B11 B3 B10 B9 100.8(2) . . . . ? B4 B9 B10 B11 99.9(2) . . . . ? B12 B9 B10 B11 -37.43(19) . . . . ? B5 B9 B10 B11 63.0(3) . . . . ? B8 B9 B10 B11 0.0(3) . . . . ? B12 B9 B10 B4 -137.3(2) . . . . ? B5 B9 B10 B4 -36.89(19) . . . . ? B8 B9 B10 B4 -99.9(2) . . . . ? B4 B9 B10 B12 137.3(2) . . . . ? B5 B9 B10 B12 100.4(2) . . . . ? B8 B9 B10 B12 37.45(19) . . . . ? B4 B9 B10 B3 35.18(19) . . . . ? B12 B9 B10 B3 -102.1(2) . . . . ? B5 B9 B10 B3 -1.7(3) . . . . ? B8 B9 B10 B3 -64.7(3) . . . . ? B4 B10 B11 C2 1.1(3) . . . . ? B12 B10 B11 C2 -99.2(2) . . . . ? B3 B10 B11 C2 40.66(17) . . . . ? B9 B10 B11 C2 -62.1(2) . . . . ? B4 B10 B11 B7 62.9(2) . . . . ? B12 B10 B11 B7 -37.39(18) . . . . ? B3 B10 B11 B7 102.48(19) . . . . ? B9 B10 B11 B7 -0.3(3) . . . . ? B4 B10 B11 B12 100.3(2) . . . . ? B3 B10 B11 B12 139.9(2) . . . . ? B9 B10 B11 B12 37.12(19) . . . . ? B4 B10 B11 B3 -39.54(19) . . . . ? B12 B10 B11 B3 -139.9(2) . . . . ? B9 B10 B11 B3 -102.8(2) . . . . ? B8 B7 B11 C2 99.99(19) . . . . ? B12 B7 B11 C2 137.09(19) . . . . ? B6 B7 B11 C2 36.07(16) . . . . ? C2 B7 B11 B10 -99.57(19) . . . . ? B8 B7 B11 B10 0.4(2) . . . . ? B12 B7 B11 B10 37.52(18) . . . . ? B6 B7 B11 B10 -63.5(2) . . . . ? C2 B7 B11 B12 -137.09(19) . . . . ? B8 B7 B11 B12 -37.10(18) . . . . ? B6 B7 B11 B12 -101.0(2) . . . . ? C2 B7 B11 B3 -36.07(16) . . . . ? B8 B7 B11 B3 63.9(2) . . . . ? B12 B7 B11 B3 101.0(2) . . . . ? B6 B7 B11 B3 0.0(2) . . . . ? C25 B3 B11 C2 118.3(2) . . . . ? B10 B3 B11 C2 -134.67(19) . . . . ? C1 B3 B11 C2 -35.96(15) . . . . ? B4 B3 B11 C2 -95.95(18) . . . . ? C25 B3 B11 B10 -107.1(2) . . . . ? C1 B3 B11 B10 98.71(19) . . . . ? B4 B3 B11 B10 38.73(18) . . . . ? C2 B3 B11 B10 134.67(19) . . . . ? C25 B3 B11 B7 153.3(2) . . . . ? B10 B3 B11 B7 -99.6(2) . . . . ? C1 B3 B11 B7 -0.9(2) . . . . ? B4 B3 B11 B7 -60.9(2) . . . . ? C2 B3 B11 B7 35.06(16) . . . . ? C25 B3 B11 B12 -143.2(2) . . . . ? B10 B3 B11 B12 -36.12(19) . . . . ? C1 B3 B11 B12 62.6(2) . . . . ? B4 B3 B11 B12 2.6(2) . . . . ? C2 B3 B11 B12 98.6(2) . . . . ? B5 B8 B12 B7 100.3(2) . . . . ? B6 B8 B12 B7 36.42(19) . . . . ? B9 B8 B12 B7 137.8(2) . . . . ? B7 B8 B12 B10 -99.9(2) . . . . ? B5 B8 B12 B10 0.4(3) . . . . ? B6 B8 B12 B10 -63.5(2) . . . . ? B9 B8 B12 B10 37.90(19) . . . . ? B7 B8 B12 B9 -137.8(2) . . . . ? B5 B8 B12 B9 -37.48(19) . . . . ? B6 B8 B12 B9 -101.4(2) . . . . ? B7 B8 B12 B11 -36.95(19) . . . . ? B5 B8 B12 B11 63.4(2) . . . . ? B6 B8 B12 B11 -0.5(3) . . . . ? B9 B8 B12 B11 100.8(2) . . . . ? C2 B7 B12 B8 -101.3(2) . . . . ? B11 B7 B12 B8 -138.7(2) . . . . ? B6 B7 B12 B8 -36.03(18) . . . . ? C2 B7 B12 B10 0.2(2) . . . . ? B8 B7 B12 B10 101.5(2) . . . . ? B11 B7 B12 B10 -37.25(18) . . . . ? B6 B7 B12 B10 65.5(2) . . . . ? C2 B7 B12 B9 -63.4(2) . . . . ? B8 B7 B12 B9 37.9(2) . . . . ? B11 B7 B12 B9 -100.8(2) . . . . ? B6 B7 B12 B9 1.9(3) . . . . ? C2 B7 B12 B11 37.46(17) . . . . ? B8 B7 B12 B11 138.7(2) . . . . ? B6 B7 B12 B11 102.7(2) . . . . ? B11 B10 B12 B8 100.6(2) . . . . ? B4 B10 B12 B8 -0.1(3) . . . . ? B3 B10 B12 B8 63.9(2) . . . . ? B9 B10 B12 B8 -37.95(19) . . . . ? B11 B10 B12 B7 37.50(18) . . . . ? B4 B10 B12 B7 -63.3(2) . . . . ? B3 B10 B12 B7 0.8(3) . . . . ? B9 B10 B12 B7 -101.1(2) . . . . ? B11 B10 B12 B9 138.6(2) . . . . ? B4 B10 B12 B9 37.83(18) . . . . ? B3 B10 B12 B9 101.9(2) . . . . ? B4 B10 B12 B11 -100.8(2) . . . . ? B3 B10 B12 B11 -36.74(18) . . . . ? B9 B10 B12 B11 -138.6(2) . . . . ? B4 B9 B12 B8 100.1(2) . . . . ? B5 B9 B12 B8 37.38(19) . . . . ? B10 B9 B12 B8 137.8(2) . . . . ? B4 B9 B12 B7 62.4(3) . . . . ? B5 B9 B12 B7 -0.2(3) . . . . ? B10 B9 B12 B7 100.2(2) . . . . ? B8 B9 B12 B7 -37.62(19) . . . . ? B4 B9 B12 B10 -37.75(19) . . . . ? B5 B9 B12 B10 -100.4(2) . . . . ? B8 B9 B12 B10 -137.8(2) . . . . ? B4 B9 B12 B11 -1.0(3) . . . . ? B5 B9 B12 B11 -63.7(3) . . . . ? B10 B9 B12 B11 36.78(19) . . . . ? B8 B9 B12 B11 -101.0(2) . . . . ? C2 B11 B12 B8 -0.5(3) . . . . ? B10 B11 B12 B8 -101.0(2) . . . . ? B7 B11 B12 B8 36.86(19) . . . . ? B3 B11 B12 B8 -64.9(2) . . . . ? C2 B11 B12 B7 -37.31(17) . . . . ? B10 B11 B12 B7 -137.9(2) . . . . ? B3 B11 B12 B7 -101.8(2) . . . . ? C2 B11 B12 B10 100.6(2) . . . . ? B7 B11 B12 B10 137.9(2) . . . . ? B3 B11 B12 B10 36.10(18) . . . . ? C2 B11 B12 B9 63.4(2) . . . . ? B10 B11 B12 B9 -37.15(19) . . . . ? B7 B11 B12 B9 100.7(2) . . . . ? B3 B11 B12 B9 -1.0(3) . . . . ? B5 B4 C1 C13 -108.6(2) . . . . ? B10 B4 C1 C13 148.9(2) . . . . ? B9 B4 C1 C13 -147.5(2) . . . . ? B3 B4 C1 C13 108.5(2) . . . . ? B5 B4 C1 C2 103.15(19) . . . . ? B10 B4 C1 C2 0.7(2) . . . . ? B9 B4 C1 C2 64.3(2) . . . . ? B3 B4 C1 C2 -39.72(17) . . . . ? B10 B4 C1 B5 -102.5(2) . . . . ? B9 B4 C1 B5 -38.90(18) . . . . ? B3 B4 C1 B5 -142.88(19) . . . . ? B5 B4 C1 B6 35.77(18) . . . . ? B10 B4 C1 B6 -66.7(2) . . . . ? B9 B4 C1 B6 -3.1(2) . . . . ? B3 B4 C1 B6 -107.11(18) . . . . ? B5 B4 C1 B3 142.88(19) . . . . ? B10 B4 C1 B3 40.39(18) . . . . ? B9 B4 C1 B3 104.0(2) . . . . ? B4 B5 C1 C13 109.2(2) . . . . ? B8 B5 C1 C13 -149.2(2) . . . . ? B9 B5 C1 C13 147.7(2) . . . . ? B6 B5 C1 C13 -109.1(2) . . . . ? B4 B5 C1 C2 -101.53(19) . . . . ? B8 B5 C1 C2 0.1(2) . . . . ? B9 B5 C1 C2 -63.0(2) . . . . ? B6 B5 C1 C2 40.24(16) . . . . ? B8 B5 C1 B4 101.6(2) . . . . ? B9 B5 C1 B4 38.54(18) . . . . ? B6 B5 C1 B4 141.77(19) . . . . ? B4 B5 C1 B6 -141.77(19) . . . . ? B8 B5 C1 B6 -40.13(17) . . . . ? B9 B5 C1 B6 -103.2(2) . . . . ? B4 B5 C1 B3 -34.78(18) . . . . ? B8 B5 C1 B3 66.9(2) . . . . ? B9 B5 C1 B3 3.8(2) . . . . ? B6 B5 C1 B3 106.98(18) . . . . ? C31 B6 C1 C13 2.3(3) . . . . ? B8 B6 C1 C13 148.49(19) . . . . ? B5 B6 C1 C13 108.7(2) . . . . ? B7 B6 C1 C13 -150.08(18) . . . . ? C2 B6 C1 C13 -114.3(2) . . . . ? C31 B6 C1 C2 116.6(2) . . . . ? B8 B6 C1 C2 -97.20(18) . . . . ? B5 B6 C1 C2 -137.00(18) . . . . ? B7 B6 C1 C2 -35.77(15) . . . . ? C31 B6 C1 B4 -142.1(2) . . . . ? B8 B6 C1 B4 4.1(2) . . . . ? B5 B6 C1 B4 -35.72(18) . . . . ? B7 B6 C1 B4 65.5(2) . . . . ? C2 B6 C1 B4 101.28(18) . . . . ? C31 B6 C1 B5 -106.4(2) . . . . ? B8 B6 C1 B5 39.80(17) . . . . ? B7 B6 C1 B5 101.23(19) . . . . ? C2 B6 C1 B5 137.00(18) . . . . ? C31 B6 C1 B3 150.8(2) . . . . ? B8 B6 C1 B3 -63.0(2) . . . . ? B5 B6 C1 B3 -102.81(19) . . . . ? B7 B6 C1 B3 -1.6(2) . . . . ? C2 B6 C1 B3 34.19(16) . . . . ? C25 B3 C1 C13 -3.5(3) . . . . ? B10 B3 C1 C13 -148.65(19) . . . . ? B4 B3 C1 C13 -109.1(2) . . . . ? C2 B3 C1 C13 114.1(2) . . . . ? B11 B3 C1 C13 150.18(18) . . . . ? C25 B3 C1 C2 -117.6(2) . . . . ? B10 B3 C1 C2 97.27(18) . . . . ? B4 B3 C1 C2 136.79(19) . . . . ? B11 B3 C1 C2 36.10(15) . . . . ? C25 B3 C1 B4 105.6(2) . . . . ? B10 B3 C1 B4 -39.51(18) . . . . ? C2 B3 C1 B4 -136.79(19) . . . . ? B11 B3 C1 B4 -100.68(19) . . . . ? C25 B3 C1 B5 140.4(2) . . . . ? B10 B3 C1 B5 -4.7(2) . . . . ? B4 B3 C1 B5 34.81(19) . . . . ? C2 B3 C1 B5 -101.98(18) . . . . ? B11 B3 C1 B5 -65.9(2) . . . . ? C25 B3 C1 B6 -152.1(2) . . . . ? B10 B3 C1 B6 62.8(2) . . . . ? B4 B3 C1 B6 102.3(2) . . . . ? C2 B3 C1 B6 -34.52(16) . . . . ? B11 B3 C1 B6 1.6(2) . . . . ? C13 C1 C2 C19 1.3(3) . . . . ? B4 C1 C2 C19 148.0(2) . . . . ? B5 C1 C2 C19 -146.5(2) . . . . ? B6 C1 C2 C19 -106.8(2) . . . . ? B3 C1 C2 C19 108.6(2) . . . . ? C13 C1 C2 B7 146.8(2) . . . . ? B4 C1 C2 B7 -66.4(2) . . . . ? B5 C1 C2 B7 -0.9(2) . . . . ? B6 C1 C2 B7 38.70(16) . . . . ? B3 C1 C2 B7 -105.87(18) . . . . ? C13 C1 C2 B11 -146.7(2) . . . . ? B4 C1 C2 B11 0.0(2) . . . . ? B5 C1 C2 B11 65.5(2) . . . . ? B6 C1 C2 B11 105.17(18) . . . . ? B3 C1 C2 B11 -39.41(17) . . . . ? C13 C1 C2 B3 -107.3(2) . . . . ? B4 C1 C2 B3 39.44(17) . . . . ? B5 C1 C2 B3 104.92(19) . . . . ? B6 C1 C2 B3 144.57(17) . . . . ? C13 C1 C2 B6 108.1(2) . . . . ? B4 C1 C2 B6 -105.13(19) . . . . ? B5 C1 C2 B6 -39.65(17) . . . . ? B3 C1 C2 B6 -144.57(17) . . . . ? B8 B7 C2 C19 149.89(19) . . . . ? B12 B7 C2 C19 -146.89(19) . . . . ? B11 B7 C2 C19 -108.7(2) . . . . ? B6 B7 C2 C19 110.2(2) . . . . ? B8 B7 C2 C1 1.4(2) . . . . ? B12 B7 C2 C1 64.6(2) . . . . ? B11 B7 C2 C1 102.77(18) . . . . ? B6 B7 C2 C1 -38.32(16) . . . . ? B8 B7 C2 B11 -101.4(2) . . . . ? B12 B7 C2 B11 -38.15(18) . . . . ? B6 B7 C2 B11 -141.09(18) . . . . ? B8 B7 C2 B3 -64.3(2) . . . . ? B12 B7 C2 B3 -1.1(2) . . . . ? B11 B7 C2 B3 37.03(17) . . . . ? B6 B7 C2 B3 -104.06(18) . . . . ? B8 B7 C2 B6 39.72(17) . . . . ? B12 B7 C2 B6 102.9(2) . . . . ? B11 B7 C2 B6 141.09(18) . . . . ? B10 B11 C2 C19 -151.30(19) . . . . ? B7 B11 C2 C19 108.1(2) . . . . ? B12 B11 C2 C19 145.85(19) . . . . ? B3 B11 C2 C19 -111.3(2) . . . . ? B10 B11 C2 C1 -0.7(2) . . . . ? B7 B11 C2 C1 -101.30(18) . . . . ? B12 B11 C2 C1 -63.6(2) . . . . ? B3 B11 C2 C1 39.33(17) . . . . ? B10 B11 C2 B7 100.6(2) . . . . ? B12 B11 C2 B7 37.73(18) . . . . ? B3 B11 C2 B7 140.63(18) . . . . ? B10 B11 C2 B3 -40.05(17) . . . . ? B7 B11 C2 B3 -140.63(18) . . . . ? B12 B11 C2 B3 -102.9(2) . . . . ? B10 B11 C2 B6 64.1(2) . . . . ? B7 B11 C2 B6 -36.44(17) . . . . ? B12 B11 C2 B6 1.3(2) . . . . ? B3 B11 C2 B6 104.19(18) . . . . ? C25 B3 C2 C19 -3.3(3) . . . . ? B10 B3 C2 C19 146.19(19) . . . . ? C1 B3 C2 C19 -115.8(2) . . . . ? B4 B3 C2 C19 -152.41(18) . . . . ? B11 B3 C2 C19 107.2(2) . . . . ? C25 B3 C2 C1 112.4(3) . . . . ? B10 B3 C2 C1 -98.03(18) . . . . ? B4 B3 C2 C1 -36.63(16) . . . . ? B11 B3 C2 C1 -137.02(18) . . . . ? C25 B3 C2 B7 -148.0(2) . . . . ? B10 B3 C2 B7 1.5(2) . . . . ? C1 B3 C2 B7 99.57(18) . . . . ? B4 B3 C2 B7 62.9(2) . . . . ? B11 B3 C2 B7 -37.45(18) . . . . ? C25 B3 C2 B11 -110.5(3) . . . . ? B10 B3 C2 B11 38.99(17) . . . . ? C1 B3 C2 B11 137.02(18) . . . . ? B4 B3 C2 B11 100.39(19) . . . . ? C25 B3 C2 B6 145.4(2) . . . . ? B10 B3 C2 B6 -65.1(2) . . . . ? C1 B3 C2 B6 32.95(16) . . . . ? B4 B3 C2 B6 -3.7(2) . . . . ? B11 B3 C2 B6 -104.07(19) . . . . ? C31 B6 C2 C19 3.4(3) . . . . ? C1 B6 C2 C19 115.7(2) . . . . ? B8 B6 C2 C19 -145.50(19) . . . . ? B5 B6 C2 C19 152.65(18) . . . . ? B7 B6 C2 C19 -106.9(2) . . . . ? C31 B6 C2 C1 -112.3(2) . . . . ? B8 B6 C2 C1 98.77(18) . . . . ? B5 B6 C2 C1 36.93(16) . . . . ? B7 B6 C2 C1 137.35(18) . . . . ? C31 B6 C2 B7 110.3(3) . . . . ? C1 B6 C2 B7 -137.35(18) . . . . ? B8 B6 C2 B7 -38.57(17) . . . . ? B5 B6 C2 B7 -100.42(19) . . . . ? C31 B6 C2 B11 147.3(2) . . . . ? C1 B6 C2 B11 -100.35(19) . . . . ? B8 B6 C2 B11 -1.6(2) . . . . ? B5 B6 C2 B11 -63.4(2) . . . . ? B7 B6 C2 B11 37.00(18) . . . . ? C31 B6 C2 B3 -145.6(2) . . . . ? C1 B6 C2 B3 -33.33(16) . . . . ? B8 B6 C2 B3 65.4(2) . . . . ? B5 B6 C2 B3 3.6(2) . . . . ? B7 B6 C2 B3 104.02(19) . . . . ? C2 C1 C13 C18 -10.6(3) . . . . ? B4 C1 C13 C18 -154.4(2) . . . . ? B5 C1 C13 C18 134.7(2) . . . . ? B6 C1 C13 C18 63.7(3) . . . . ? B3 C1 C13 C18 -83.7(3) . . . . ? C2 C1 C13 C14 170.0(2) . . . . ? B4 C1 C13 C14 26.2(3) . . . . ? B5 C1 C13 C14 -44.7(3) . . . . ? B6 C1 C13 C14 -115.7(2) . . . . ? B3 C1 C13 C14 97.0(2) . . . . ? C18 C13 C14 C15 2.1(4) . . . . ? C1 C13 C14 C15 -178.5(2) . . . . ? C13 C14 C15 C16 -1.2(4) . . . . ? C14 C15 C16 C17 -0.3(4) . . . . ? C15 C16 C17 C18 0.8(4) . . . . ? C14 C13 C18 C17 -1.6(4) . . . . ? C1 C13 C18 C17 179.0(2) . . . . ? C16 C17 C18 C13 0.2(4) . . . . ? C1 C2 C19 C24 -74.1(3) . . . . ? B7 C2 C19 C24 143.0(2) . . . . ? B11 C2 C19 C24 71.5(3) . . . . ? B3 C2 C19 C24 0.1(3) . . . . ? B6 C2 C19 C24 -146.5(2) . . . . ? C1 C2 C19 C20 109.4(2) . . . . ? B7 C2 C19 C20 -33.4(3) . . . . ? B11 C2 C19 C20 -105.0(2) . . . . ? B3 C2 C19 C20 -176.4(2) . . . . ? B6 C2 C19 C20 37.0(3) . . . . ? C24 C19 C20 C21 0.4(4) . . . . ? C2 C19 C20 C21 177.0(2) . . . . ? C19 C20 C21 C22 0.8(4) . . . . ? C20 C21 C22 C23 -0.9(4) . . . . ? C21 C22 C23 C24 -0.3(4) . . . . ? C20 C19 C24 C23 -1.6(4) . . . . ? C2 C19 C24 C23 -178.1(2) . . . . ? C22 C23 C24 C19 1.6(4) . . . . ? B10 B3 C25 C26 117.2(3) . . . . ? C1 B3 C25 C26 -23.1(3) . . . . ? B4 B3 C25 C26 47.3(3) . . . . ? C2 B3 C25 C26 -97.5(3) . . . . ? B11 B3 C25 C26 -171.3(2) . . . . ? B10 B3 C25 C30 -54.0(3) . . . . ? C1 B3 C25 C30 165.8(2) . . . . ? B4 B3 C25 C30 -123.9(2) . . . . ? C2 B3 C25 C30 91.4(3) . . . . ? B11 B3 C25 C30 17.5(3) . . . . ? C30 C25 C26 C27 1.2(4) . . . . ? B3 C25 C26 C27 -170.0(2) . . . . ? C25 C26 C27 C28 -0.3(4) . . . . ? C26 C27 C28 C29 -0.2(4) . . . . ? C27 C28 C29 C30 -0.3(4) . . . . ? C28 C29 C30 C25 1.3(4) . . . . ? C26 C25 C30 C29 -1.7(4) . . . . ? B3 C25 C30 C29 170.1(2) . . . . ? C1 B6 C31 C32 23.7(3) . . . . ? B8 B6 C31 C32 -117.8(3) . . . . ? B5 B6 C31 C32 -47.5(3) . . . . ? B7 B6 C31 C32 170.5(2) . . . . ? C2 B6 C31 C32 97.6(3) . . . . ? C1 B6 C31 C36 -168.2(2) . . . . ? B8 B6 C31 C36 50.2(3) . . . . ? B5 B6 C31 C36 120.6(2) . . . . ? B7 B6 C31 C36 -21.5(3) . . . . ? C2 B6 C31 C36 -94.4(3) . . . . ? C36 C31 C32 C33 0.9(4) . . . . ? B6 C31 C32 C33 169.1(2) . . . . ? C31 C32 C33 C34 -0.8(4) . . . . ? C32 C33 C34 C35 0.2(4) . . . . ? C33 C34 C35 C36 0.1(4) . . . . ? C34 C35 C36 C31 0.1(4) . . . . ? C32 C31 C36 C35 -0.6(4) . . . . ? B6 C31 C36 C35 -169.5(2) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 28.43 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.292 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.055 _database_code_depnum_ccdc_archive 'CCDC 944102' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k120304 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H24 B10 Cr2 O6' _chemical_formula_sum 'C26 H24 B10 Cr2 O6' _chemical_formula_weight 644.55 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.531(3) _cell_length_b 11.276(2) _cell_length_c 15.770(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.878(3) _cell_angle_gamma 90.00 _cell_volume 2929.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5787 _cell_measurement_theta_min 2,223 _cell_measurement_theta_max 28.264 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1304 _exptl_absorpt_coefficient_mu 0.783 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8591 _exptl_absorpt_correction_T_max 0.8591 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29354 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0251 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 28.31 _reflns_number_total 7259 _reflns_number_gt 5859 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2000)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2000)' _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 'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+1.8201P] 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 7259 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0422 _refine_ls_wR_factor_ref 0.1359 _refine_ls_wR_factor_gt 0.1228 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.13372(2) 0.09397(3) 0.23249(2) 0.02656(11) Uani 1 1 d . . . Cr2 Cr 0.47049(2) -0.26834(3) 0.12500(2) 0.03000(11) Uani 1 1 d . . . O1 O 0.07055(16) 0.2182(2) 0.38114(15) 0.0657(7) Uani 1 1 d . . . O2 O 0.01710(13) 0.24364(19) 0.12284(14) 0.0560(5) Uani 1 1 d . . . O3 O 0.25510(15) 0.2875(2) 0.21077(15) 0.0604(6) Uani 1 1 d . . . O4 O 0.42363(16) -0.5149(2) 0.0714(2) 0.0903(10) Uani 1 1 d . . . O5 O 0.51859(16) -0.2147(2) -0.04979(13) 0.0624(6) Uani 1 1 d . . . O6 O 0.63059(15) -0.3879(3) 0.1644(2) 0.0862(9) Uani 1 1 d . . . B3 B 0.21478(13) -0.16665(19) -0.00390(13) 0.0198(4) Uani 1 1 d . . . B4 B 0.13854(16) -0.0635(2) -0.02929(16) 0.0308(5) Uani 1 1 d . . . H4 H 0.0741 -0.0830 -0.0231 0.037 Uiso 1 1 calc R . . B5 B 0.18018(17) 0.0796(2) -0.00748(16) 0.0316(5) Uani 1 1 d . . . H5 H 0.1429 0.1543 0.0115 0.038 Uiso 1 1 calc R . . B6 B 0.28168(16) 0.0589(2) 0.03593(16) 0.0293(5) Uani 1 1 d . . . H6 H 0.3108 0.1201 0.0835 0.035 Uiso 1 1 calc R . . B7 B 0.33606(16) -0.0090(2) -0.04347(16) 0.0319(5) Uani 1 1 d . . . H7 H 0.4010 0.0090 -0.0479 0.038 Uiso 1 1 calc R . . B8 B 0.29378(16) -0.1512(2) -0.06635(15) 0.0306(5) Uani 1 1 d . . . H8 H 0.3307 -0.2261 -0.0856 0.037 Uiso 1 1 calc R . . B9 B 0.19210(17) -0.1310(2) -0.10888(16) 0.0331(5) Uani 1 1 d . . . H9 H 0.1625 -0.1930 -0.1555 0.040 Uiso 1 1 calc R . . B10 B 0.17132(18) 0.0237(2) -0.11325(17) 0.0356(6) Uani 1 1 d . . . H10 H 0.1284 0.0621 -0.1629 0.043 Uiso 1 1 calc R . . B11 B 0.26096(18) 0.0998(2) -0.07311(17) 0.0356(6) Uani 1 1 d . . . H11 H 0.2768 0.1878 -0.0968 0.043 Uiso 1 1 calc R . . B12 B 0.26810(18) -0.0300(2) -0.13586(17) 0.0361(6) Uani 1 1 d . . . H12 H 0.2885 -0.0258 -0.2004 0.043 Uiso 1 1 calc R . . C1 C 0.20698(12) -0.03753(18) 0.05819(13) 0.0249(4) Uani 1 1 d . . . C2 C 0.30358(14) -0.0977(2) 0.04109(15) 0.0325(5) Uani 1 1 d . . . C13 C 0.17796(12) -0.04653(18) 0.14632(13) 0.0254(4) Uani 1 1 d . . . C14 C 0.23332(13) -0.0312(2) 0.21923(14) 0.0289(4) Uani 1 1 d . . . H14 H 0.2872 -0.0131 0.2123 0.035 Uiso 1 1 calc R . . C15 C 0.20829(15) -0.0430(2) 0.30191(14) 0.0343(5) Uani 1 1 d . . . H15 H 0.2458 -0.0362 0.3491 0.041 Uiso 1 1 calc R . . C16 C 0.12612(16) -0.0650(2) 0.31262(16) 0.0383(5) Uani 1 1 d . . . H16 H 0.1092 -0.0717 0.3672 0.046 Uiso 1 1 calc R . . C17 C 0.06949(15) -0.0769(2) 0.24183(16) 0.0360(5) Uani 1 1 d . . . H17 H 0.0154 -0.0931 0.2493 0.043 Uiso 1 1 calc R . . C18 C 0.09486(14) -0.0641(2) 0.15929(15) 0.0313(5) Uani 1 1 d . . . H18 H 0.0566 -0.0671 0.1126 0.038 Uiso 1 1 calc R . . C19 C 0.36437(12) -0.14352(19) 0.11683(13) 0.0269(4) Uani 1 1 d . . . C20 C 0.35144(14) -0.2360(2) 0.17465(15) 0.0321(5) Uani 1 1 d . . . H20 H 0.3043 -0.2810 0.1668 0.038 Uiso 1 1 calc R . . C21 C 0.40842(16) -0.2616(2) 0.24417(16) 0.0409(6) Uani 1 1 d . . . H21 H 0.3976 -0.3216 0.2821 0.049 Uiso 1 1 calc R . . C22 C 0.48105(17) -0.1974(3) 0.25633(15) 0.0450(6) Uani 1 1 d . . . H22 H 0.5191 -0.2161 0.3012 0.054 Uiso 1 1 calc R . . C23 C 0.49598(16) -0.1048(2) 0.20047(16) 0.0402(6) Uani 1 1 d . . . H23 H 0.5435 -0.0607 0.2087 0.048 Uiso 1 1 calc R . . C24 C 0.43888(14) -0.0790(2) 0.13209(15) 0.0318(5) Uani 1 1 d . . . H24 H 0.4498 -0.0177 0.0953 0.038 Uiso 1 1 calc R . . C25 C 0.19096(14) -0.28781(19) 0.02614(14) 0.0297(4) Uani 1 1 d . . . C26 C 0.11292(17) -0.3128(2) 0.04902(19) 0.0459(6) Uani 1 1 d . . . H26 H 0.0747 -0.2524 0.0506 0.055 Uiso 1 1 calc R . . C27 C 0.0927(2) -0.4281(3) 0.0693(3) 0.0608(9) Uani 1 1 d . . . H27 H 0.0410 -0.4440 0.0853 0.073 Uiso 1 1 calc R . . C28 C 0.1470(2) -0.5186(3) 0.0664(2) 0.0611(8) Uani 1 1 d . . . H28 H 0.1322 -0.5954 0.0801 0.073 Uiso 1 1 calc R . . C29 C 0.22402(18) -0.4957(3) 0.0429(2) 0.0514(7) Uani 1 1 d . . . H29 H 0.2614 -0.5570 0.0404 0.062 Uiso 1 1 calc R . . C30 C 0.24534(16) -0.3813(2) 0.02304(17) 0.0381(5) Uani 1 1 d . . . H30 H 0.2973 -0.3665 0.0072 0.046 Uiso 1 1 calc R . . C31 C 0.09630(16) 0.1724(2) 0.32450(16) 0.0398(5) Uani 1 1 d . . . C32 C 0.06085(15) 0.1843(2) 0.16427(16) 0.0362(5) Uani 1 1 d . . . C33 C 0.20911(15) 0.2142(2) 0.22021(16) 0.0363(5) Uani 1 1 d . . . C34 C 0.43923(17) -0.4189(3) 0.0912(2) 0.0512(7) Uani 1 1 d . . . C35 C 0.50046(16) -0.2376(2) 0.01700(16) 0.0394(5) Uani 1 1 d . . . C36 C 0.57020(17) -0.3385(3) 0.1499(2) 0.0514(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.02674(18) 0.02583(19) 0.02743(18) -0.00191(13) 0.00414(13) -0.00190(13) Cr2 0.02562(19) 0.0350(2) 0.02919(19) 0.00557(14) 0.00123(14) 0.00236(14) O1 0.0844(17) 0.0554(13) 0.0628(14) -0.0236(11) 0.0388(12) -0.0160(12) O2 0.0473(12) 0.0541(12) 0.0643(14) 0.0007(10) -0.0087(10) 0.0147(9) O3 0.0689(14) 0.0448(12) 0.0690(14) -0.0014(10) 0.0143(11) -0.0240(11) O4 0.0649(16) 0.0424(14) 0.163(3) -0.0246(16) 0.0071(17) 0.0029(11) O5 0.0875(17) 0.0661(14) 0.0365(11) -0.0019(10) 0.0229(11) 0.0002(12) O6 0.0446(13) 0.097(2) 0.113(2) 0.0142(17) -0.0134(14) 0.0288(13) B3 0.0216(10) 0.0188(10) 0.0190(9) -0.0021(7) 0.0009(7) 0.0011(8) B4 0.0309(12) 0.0326(12) 0.0280(11) -0.0031(10) -0.0024(9) 0.0037(10) B5 0.0392(14) 0.0251(12) 0.0304(12) 0.0035(9) 0.0028(10) 0.0072(10) B6 0.0332(12) 0.0239(11) 0.0311(12) 0.0024(9) 0.0051(9) -0.0033(9) B7 0.0354(13) 0.0319(13) 0.0295(12) 0.0070(10) 0.0100(10) -0.0007(10) B8 0.0345(13) 0.0328(13) 0.0254(11) 0.0018(9) 0.0073(9) 0.0054(10) B9 0.0397(14) 0.0338(13) 0.0251(11) -0.0027(10) -0.0010(10) 0.0039(11) B10 0.0446(15) 0.0336(13) 0.0280(12) 0.0028(10) -0.0007(10) 0.0095(11) B11 0.0468(15) 0.0296(13) 0.0312(13) 0.0075(10) 0.0079(11) 0.0026(11) B12 0.0466(15) 0.0354(14) 0.0268(12) 0.0053(10) 0.0055(10) 0.0063(12) C1 0.0257(10) 0.0226(9) 0.0265(9) -0.0006(8) 0.0019(7) 0.0013(8) C2 0.0314(11) 0.0329(12) 0.0338(11) 0.0014(9) 0.0060(9) -0.0007(9) C13 0.0257(10) 0.0225(9) 0.0282(10) -0.0004(8) 0.0033(8) 0.0001(8) C14 0.0273(10) 0.0296(11) 0.0297(10) -0.0002(8) 0.0028(8) 0.0016(8) C15 0.0381(12) 0.0362(12) 0.0281(11) 0.0031(9) 0.0001(9) 0.0024(10) C16 0.0492(14) 0.0343(12) 0.0330(12) 0.0050(10) 0.0127(10) -0.0030(11) C17 0.0329(12) 0.0328(12) 0.0437(13) -0.0002(10) 0.0113(10) -0.0084(9) C18 0.0283(11) 0.0299(11) 0.0358(11) -0.0047(9) 0.0031(9) -0.0053(9) C19 0.0259(10) 0.0282(10) 0.0272(10) 0.0004(8) 0.0066(8) 0.0011(8) C20 0.0290(11) 0.0353(12) 0.0332(11) 0.0042(9) 0.0102(9) -0.0018(9) C21 0.0452(14) 0.0499(15) 0.0283(11) 0.0116(10) 0.0072(10) 0.0001(11) C22 0.0462(15) 0.0618(17) 0.0258(11) 0.0042(11) -0.0042(10) -0.0031(13) C23 0.0351(12) 0.0479(15) 0.0367(12) -0.0028(11) -0.0024(10) -0.0083(11) C24 0.0313(11) 0.0337(12) 0.0308(11) 0.0017(9) 0.0052(9) -0.0037(9) C25 0.0343(11) 0.0254(10) 0.0289(10) -0.0026(8) 0.0004(8) -0.0041(9) C26 0.0429(14) 0.0361(13) 0.0607(17) -0.0010(12) 0.0166(12) -0.0026(11) C27 0.0531(18) 0.0429(16) 0.090(2) 0.0033(16) 0.0267(17) -0.0127(14) C28 0.066(2) 0.0340(15) 0.084(2) 0.0121(15) 0.0082(17) -0.0127(14) C29 0.0492(16) 0.0321(13) 0.072(2) 0.0098(13) 0.0006(14) 0.0014(12) C30 0.0363(12) 0.0313(12) 0.0460(14) 0.0030(10) -0.0008(10) 0.0008(10) C31 0.0465(14) 0.0341(12) 0.0407(13) -0.0053(10) 0.0148(11) -0.0098(11) C32 0.0335(12) 0.0352(12) 0.0399(12) -0.0054(10) 0.0025(10) 0.0022(10) C33 0.0397(13) 0.0322(12) 0.0378(12) -0.0017(10) 0.0071(10) -0.0020(10) C34 0.0336(13) 0.0418(15) 0.078(2) -0.0026(14) 0.0037(13) 0.0079(11) C35 0.0421(13) 0.0406(13) 0.0358(13) -0.0013(10) 0.0054(10) 0.0058(11) C36 0.0364(14) 0.0605(18) 0.0560(17) 0.0073(14) -0.0032(12) 0.0077(13) _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 Cr1 C31 1.850(3) . ? Cr1 C32 1.851(3) . ? Cr1 C33 1.863(2) . ? Cr1 C18 2.190(2) . ? Cr1 C14 2.192(2) . ? Cr1 C16 2.203(2) . ? Cr1 C15 2.207(2) . ? Cr1 C17 2.211(2) . ? Cr1 C13 2.250(2) . ? Cr2 C36 1.840(3) . ? Cr2 C34 1.840(3) . ? Cr2 C35 1.847(3) . ? Cr2 C24 2.203(2) . ? Cr2 C20 2.209(2) . ? Cr2 C22 2.213(3) . ? Cr2 C23 2.215(3) . ? Cr2 C21 2.218(3) . ? Cr2 C19 2.244(2) . ? O1 C31 1.145(3) . ? O2 C32 1.148(3) . ? O3 C33 1.141(3) . ? O4 C34 1.151(4) . ? O5 C35 1.149(3) . ? O6 C36 1.149(3) . ? B3 C25 1.509(3) . ? B3 B8 1.710(3) . ? B3 B9 1.714(3) . ? B3 B4 1.737(3) . ? B3 C2 1.757(3) . ? B3 C1 1.766(3) . ? B4 C1 1.733(3) . ? B4 B9 1.768(4) . ? B4 B10 1.770(4) . ? B4 B5 1.776(4) . ? B4 H4 1.1000 . ? B5 C1 1.713(3) . ? B5 B11 1.773(4) . ? B5 B6 1.773(4) . ? B5 B10 1.778(4) . ? B5 H5 1.1000 . ? B6 C1 1.704(3) . ? B6 B7 1.776(4) . ? B6 B11 1.785(4) . ? B6 C2 1.803(3) . ? B6 H6 1.1000 . ? B7 B8 1.774(4) . ? B7 B12 1.778(4) . ? B7 B11 1.779(4) . ? B7 C2 1.786(3) . ? B7 H7 1.1000 . ? B8 B9 1.771(4) . ? B8 B12 1.780(4) . ? B8 C2 1.793(3) . ? B8 H8 1.1000 . ? B9 B12 1.774(4) . ? B9 B10 1.777(4) . ? B9 H9 1.1000 . ? B10 B12 1.775(4) . ? B10 B11 1.782(4) . ? B10 H10 1.1000 . ? B11 B12 1.776(4) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C13 1.512(3) . ? C1 C2 1.777(3) . ? C2 C19 1.581(3) . ? C13 C14 1.418(3) . ? C13 C18 1.420(3) . ? C14 C15 1.407(3) . ? C14 H14 0.9300 . ? C15 C16 1.405(4) . ? C15 H15 0.9300 . ? C16 C17 1.401(4) . ? C16 H16 0.9300 . ? C17 C18 1.409(3) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.413(3) . ? C19 C24 1.433(3) . ? C20 C21 1.413(3) . ? C20 H20 0.9300 . ? C21 C22 1.402(4) . ? C21 H21 0.9300 . ? C22 C23 1.401(4) . ? C22 H22 0.9300 . ? C23 C24 1.402(3) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.389(3) . ? C25 C26 1.397(3) . ? C26 C27 1.387(4) . ? C26 H26 0.9300 . ? C27 C28 1.362(5) . ? C27 H27 0.9300 . ? C28 C29 1.381(4) . ? C28 H28 0.9300 . ? C29 C30 1.380(4) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C31 Cr1 C32 87.05(12) . . ? C31 Cr1 C33 90.29(11) . . ? C32 Cr1 C33 86.97(11) . . ? C31 Cr1 C18 134.40(10) . . ? C32 Cr1 C18 89.66(10) . . ? C33 Cr1 C18 134.95(10) . . ? C31 Cr1 C14 133.35(11) . . ? C32 Cr1 C14 139.10(10) . . ? C33 Cr1 C14 86.82(10) . . ? C18 Cr1 C14 67.33(8) . . ? C31 Cr1 C16 84.23(11) . . ? C32 Cr1 C16 135.66(11) . . ? C33 Cr1 C16 136.32(11) . . ? C18 Cr1 C16 67.16(9) . . ? C14 Cr1 C16 67.09(9) . . ? C31 Cr1 C15 98.93(11) . . ? C32 Cr1 C15 169.00(10) . . ? C33 Cr1 C15 102.15(10) . . ? C18 Cr1 C15 79.55(9) . . ? C14 Cr1 C15 37.31(8) . . ? C16 Cr1 C15 37.16(9) . . ? C31 Cr1 C17 99.76(10) . . ? C32 Cr1 C17 103.04(11) . . ? C33 Cr1 C17 166.08(10) . . ? C18 Cr1 C17 37.33(9) . . ? C14 Cr1 C17 79.28(9) . . ? C16 Cr1 C17 37.02(10) . . ? C15 Cr1 C17 66.95(9) . . ? C31 Cr1 C13 163.32(10) . . ? C32 Cr1 C13 105.39(9) . . ? C33 Cr1 C13 101.26(9) . . ? C18 Cr1 C13 37.27(8) . . ? C14 Cr1 C13 37.20(8) . . ? C16 Cr1 C13 79.10(9) . . ? C15 Cr1 C13 67.07(8) . . ? C17 Cr1 C13 67.00(8) . . ? C36 Cr2 C34 83.67(14) . . ? C36 Cr2 C35 88.37(13) . . ? C34 Cr2 C35 89.79(14) . . ? C36 Cr2 C24 128.14(12) . . ? C34 Cr2 C24 147.85(11) . . ? C35 Cr2 C24 87.04(10) . . ? C36 Cr2 C20 143.53(12) . . ? C34 Cr2 C20 91.06(11) . . ? C35 Cr2 C20 127.79(10) . . ? C24 Cr2 C20 66.40(8) . . ? C36 Cr2 C22 87.58(13) . . ? C34 Cr2 C22 127.06(14) . . ? C35 Cr2 C22 142.11(12) . . ? C24 Cr2 C22 66.57(10) . . ? C20 Cr2 C22 67.08(10) . . ? C36 Cr2 C23 96.72(13) . . ? C34 Cr2 C23 163.61(13) . . ? C35 Cr2 C23 106.60(11) . . ? C24 Cr2 C23 37.00(9) . . ? C20 Cr2 C23 78.85(9) . . ? C22 Cr2 C23 36.89(10) . . ? C36 Cr2 C21 107.73(12) . . ? C34 Cr2 C21 97.95(13) . . ? C35 Cr2 C21 162.74(11) . . ? C24 Cr2 C21 78.18(9) . . ? C20 Cr2 C21 37.23(9) . . ? C22 Cr2 C21 36.88(10) . . ? C23 Cr2 C21 66.24(10) . . ? C36 Cr2 C19 164.44(12) . . ? C34 Cr2 C19 111.29(10) . . ? C35 Cr2 C19 95.69(10) . . ? C24 Cr2 C19 37.58(8) . . ? C20 Cr2 C19 36.99(8) . . ? C22 Cr2 C19 79.99(9) . . ? C23 Cr2 C19 67.72(9) . . ? C21 Cr2 C19 67.15(9) . . ? C25 B3 B8 120.37(18) . . ? C25 B3 B9 118.31(18) . . ? B8 B3 B9 62.28(15) . . ? C25 B3 B4 118.36(18) . . ? B8 B3 B4 111.94(17) . . ? B9 B3 B4 61.65(14) . . ? C25 B3 C2 120.34(17) . . ? B8 B3 C2 62.26(14) . . ? B9 B3 C2 113.14(17) . . ? B4 B3 C2 111.22(16) . . ? C25 B3 C1 122.62(17) . . ? B8 B3 C1 109.30(16) . . ? B9 B3 C1 108.77(16) . . ? B4 B3 C1 59.31(12) . . ? C2 B3 C1 60.60(12) . . ? C1 B4 B3 61.17(13) . . ? C1 B4 B9 107.78(18) . . ? B3 B4 B9 58.54(14) . . ? C1 B4 B10 106.32(18) . . ? B3 B4 B10 106.37(18) . . ? B9 B4 B10 60.29(15) . . ? C1 B4 B5 58.43(13) . . ? B3 B4 B5 107.59(17) . . ? B9 B4 B5 108.6(2) . . ? B10 B4 B5 60.16(15) . . ? C1 B4 H4 122.3 . . ? B3 B4 H4 122.3 . . ? B9 B4 H4 121.6 . . ? B10 B4 H4 122.6 . . ? B5 B4 H4 121.8 . . ? C1 B5 B11 106.45(18) . . ? C1 B5 B6 58.49(13) . . ? B11 B5 B6 60.47(15) . . ? C1 B5 B4 59.52(13) . . ? B11 B5 B4 107.60(19) . . ? B6 B5 B4 107.06(17) . . ? C1 B5 B10 106.86(17) . . ? B11 B5 B10 60.25(16) . . ? B6 B5 B10 108.37(19) . . ? B4 B5 B10 59.75(15) . . ? C1 B5 H5 123.2 . . ? B11 B5 H5 121.8 . . ? B6 B5 H5 121.9 . . ? B4 B5 H5 122.1 . . ? B10 B5 H5 121.6 . . ? C1 B6 B5 59.00(14) . . ? C1 B6 B7 106.84(17) . . ? B5 B6 B7 107.69(18) . . ? C1 B6 B11 106.28(18) . . ? B5 B6 B11 59.75(15) . . ? B7 B6 B11 59.95(15) . . ? C1 B6 C2 60.81(13) . . ? B5 B6 C2 109.05(17) . . ? B7 B6 C2 59.87(14) . . ? B11 B6 C2 108.54(18) . . ? C1 B6 H6 122.8 . . ? B5 B6 H6 121.7 . . ? B7 B6 H6 122.2 . . ? B11 B6 H6 122.1 . . ? C2 B6 H6 120.6 . . ? B8 B7 B6 108.58(17) . . ? B8 B7 B12 60.16(15) . . ? B6 B7 B12 108.22(19) . . ? B8 B7 B11 108.41(19) . . ? B6 B7 B11 60.29(15) . . ? B12 B7 B11 59.90(16) . . ? B8 B7 C2 60.47(14) . . ? B6 B7 C2 60.83(13) . . ? B12 B7 C2 109.15(18) . . ? B11 B7 C2 109.59(18) . . ? B8 B7 H7 121.5 . . ? B6 B7 H7 121.4 . . ? B12 B7 H7 121.6 . . ? B11 B7 H7 121.3 . . ? C2 B7 H7 120.5 . . ? B3 B8 B9 58.96(14) . . ? B3 B8 B7 106.39(17) . . ? B9 B8 B7 107.80(18) . . ? B3 B8 B12 106.21(18) . . ? B9 B8 B12 59.94(15) . . ? B7 B8 B12 60.05(15) . . ? B3 B8 C2 60.14(13) . . ? B9 B8 C2 108.74(17) . . ? B7 B8 C2 60.10(14) . . ? B12 B8 C2 108.76(18) . . ? B3 B8 H8 123.3 . . ? B9 B8 H8 121.7 . . ? B7 B8 H8 122.2 . . ? B12 B8 H8 121.9 . . ? C2 B8 H8 120.8 . . ? B3 B9 B4 59.80(14) . . ? B3 B9 B8 58.75(13) . . ? B4 B9 B8 107.64(17) . . ? B3 B9 B12 106.33(18) . . ? B4 B9 B12 107.56(19) . . ? B8 B9 B12 60.30(15) . . ? B3 B9 B10 107.07(18) . . ? B4 B9 B10 59.91(15) . . ? B8 B9 B10 108.36(19) . . ? B12 B9 B10 59.96(16) . . ? B3 B9 H9 123.0 . . ? B4 B9 H9 121.8 . . ? B8 B9 H9 121.7 . . ? B12 B9 H9 122.2 . . ? B10 B9 H9 121.7 . . ? B4 B10 B12 107.43(18) . . ? B4 B10 B9 59.79(15) . . ? B12 B10 B9 59.93(16) . . ? B4 B10 B5 60.09(14) . . ? B12 B10 B5 107.81(19) . . ? B9 B10 B5 108.15(18) . . ? B4 B10 B11 107.46(18) . . ? B12 B10 B11 59.93(16) . . ? B9 B10 B11 107.88(19) . . ? B5 B10 B11 59.73(16) . . ? B4 B10 H10 122.1 . . ? B12 B10 H10 121.9 . . ? B9 B10 H10 121.7 . . ? B5 B10 H10 121.7 . . ? B11 B10 H10 122.0 . . ? B5 B11 B12 108.0(2) . . ? B5 B11 B7 107.54(17) . . ? B12 B11 B7 60.03(15) . . ? B5 B11 B10 60.02(16) . . ? B12 B11 B10 59.84(16) . . ? B7 B11 B10 107.56(19) . . ? B5 B11 B6 59.78(15) . . ? B12 B11 B6 107.89(18) . . ? B7 B11 B6 59.75(14) . . ? B10 B11 B6 107.65(18) . . ? B5 B11 H11 121.8 . . ? B12 B11 H11 121.7 . . ? B7 B11 H11 122.0 . . ? B10 B11 H11 121.9 . . ? B6 B11 H11 121.9 . . ? B9 B12 B10 60.11(16) . . ? B9 B12 B11 108.26(19) . . ? B10 B12 B11 60.23(16) . . ? B9 B12 B7 107.45(18) . . ? B10 B12 B7 107.90(19) . . ? B11 B12 B7 60.07(16) . . ? B9 B12 B8 59.76(15) . . ? B10 B12 B8 108.04(19) . . ? B11 B12 B8 108.24(18) . . ? B7 B12 B8 59.79(15) . . ? B9 B12 H12 121.9 . . ? B10 B12 H12 121.6 . . ? B11 B12 H12 121.4 . . ? B7 B12 H12 122.0 . . ? B8 B12 H12 121.8 . . ? C13 C1 B6 121.63(17) . . ? C13 C1 B5 121.44(17) . . ? B6 C1 B5 62.51(15) . . ? C13 C1 B4 118.93(17) . . ? B6 C1 B4 112.29(17) . . ? B5 C1 B4 62.05(14) . . ? C13 C1 B3 119.89(16) . . ? B6 C1 B3 108.87(16) . . ? B5 C1 B3 109.14(16) . . ? B4 C1 B3 59.51(13) . . ? C13 C1 C2 118.26(16) . . ? B6 C1 C2 62.35(13) . . ? B5 C1 C2 113.10(16) . . ? B4 C1 C2 110.42(16) . . ? B3 C1 C2 59.45(12) . . ? C19 C2 B3 128.05(18) . . ? C19 C2 C1 122.13(17) . . ? B3 C2 C1 59.95(12) . . ? C19 C2 B7 122.35(18) . . ? B3 C2 B7 103.90(16) . . ? C1 C2 B7 103.32(16) . . ? C19 C2 B8 127.22(18) . . ? B3 C2 B8 57.60(13) . . ? C1 C2 B8 105.17(16) . . ? B7 C2 B8 59.43(14) . . ? C19 C2 B6 117.79(18) . . ? B3 C2 B6 104.91(16) . . ? C1 C2 B6 56.84(13) . . ? B7 C2 B6 59.30(14) . . ? B8 C2 B6 106.55(17) . . ? C14 C13 C18 117.76(19) . . ? C14 C13 C1 120.26(18) . . ? C18 C13 C1 121.90(19) . . ? C14 C13 Cr1 69.21(12) . . ? C18 C13 Cr1 69.07(12) . . ? C1 C13 Cr1 130.76(14) . . ? C15 C14 C13 121.3(2) . . ? C15 C14 Cr1 71.93(13) . . ? C13 C14 Cr1 73.59(12) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? Cr1 C14 H14 127.2 . . ? C14 C15 C16 119.4(2) . . ? C14 C15 Cr1 70.77(13) . . ? C16 C15 Cr1 71.23(14) . . ? C14 C15 H15 120.3 . . ? C16 C15 H15 120.3 . . ? Cr1 C15 H15 130.2 . . ? C17 C16 C15 120.6(2) . . ? C17 C16 Cr1 71.80(14) . . ? C15 C16 Cr1 71.61(14) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? Cr1 C16 H16 129.3 . . ? C16 C17 C18 119.7(2) . . ? C16 C17 Cr1 71.18(14) . . ? C18 C17 Cr1 70.53(13) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? Cr1 C17 H17 130.8 . . ? C17 C18 C13 121.0(2) . . ? C17 C18 Cr1 72.14(13) . . ? C13 C18 Cr1 73.66(12) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? Cr1 C18 H18 126.7 . . ? C20 C19 C24 116.2(2) . . ? C20 C19 C2 127.38(19) . . ? C24 C19 C2 116.31(19) . . ? C20 C19 Cr2 70.16(13) . . ? C24 C19 Cr2 69.65(13) . . ? C2 C19 Cr2 133.77(15) . . ? C21 C20 C19 121.6(2) . . ? C21 C20 Cr2 71.70(14) . . ? C19 C20 Cr2 72.85(12) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? Cr2 C20 H20 128.6 . . ? C22 C21 C20 120.5(2) . . ? C22 C21 Cr2 71.38(15) . . ? C20 C21 Cr2 71.07(14) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? Cr2 C21 H21 130.4 . . ? C21 C22 C23 119.6(2) . . ? C21 C22 Cr2 71.73(15) . . ? C23 C22 Cr2 71.64(15) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? Cr2 C22 H22 128.6 . . ? C24 C23 C22 119.7(2) . . ? C24 C23 Cr2 71.02(14) . . ? C22 C23 Cr2 71.47(16) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? Cr2 C23 H23 129.8 . . ? C23 C24 C19 122.5(2) . . ? C23 C24 Cr2 71.98(15) . . ? C19 C24 Cr2 72.77(13) . . ? C23 C24 H24 118.8 . . ? C19 C24 H24 118.8 . . ? Cr2 C24 H24 129.0 . . ? C30 C25 C26 118.1(2) . . ? C30 C25 B3 119.3(2) . . ? C26 C25 B3 122.3(2) . . ? C27 C26 C25 119.6(3) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 121.5(3) . . ? C28 C27 H27 119.3 . . ? C26 C27 H27 119.3 . . ? C27 C28 C29 119.6(3) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C28 C29 C30 119.7(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C29 C30 C25 121.5(3) . . ? C29 C30 H30 119.2 . . ? C25 C30 H30 119.2 . . ? O1 C31 Cr1 177.4(2) . . ? O2 C32 Cr1 177.7(2) . . ? O3 C33 Cr1 178.5(2) . . ? O4 C34 Cr2 176.5(3) . . ? O5 C35 Cr2 177.8(2) . . ? O6 C36 Cr2 176.4(3) . . ? 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 C25 B3 B4 C1 113.1(2) . . . . ? B8 B3 B4 C1 -100.10(18) . . . . ? B9 B3 B4 C1 -138.19(18) . . . . ? C2 B3 B4 C1 -32.56(16) . . . . ? C25 B3 B4 B9 -108.7(2) . . . . ? B8 B3 B4 B9 38.09(18) . . . . ? C2 B3 B4 B9 105.63(19) . . . . ? C1 B3 B4 B9 138.19(18) . . . . ? C25 B3 B4 B10 -146.98(19) . . . . ? B8 B3 B4 B10 -0.2(2) . . . . ? B9 B3 B4 B10 -38.26(17) . . . . ? C2 B3 B4 B10 67.4(2) . . . . ? C1 B3 B4 B10 99.93(19) . . . . ? C25 B3 B4 B5 149.82(19) . . . . ? B8 B3 B4 B5 -63.4(2) . . . . ? B9 B3 B4 B5 -101.5(2) . . . . ? C2 B3 B4 B5 4.2(2) . . . . ? C1 B3 B4 B5 36.74(16) . . . . ? B3 B4 B5 C1 -37.96(16) . . . . ? B9 B4 B5 C1 -99.86(19) . . . . ? B10 B4 B5 C1 -137.11(19) . . . . ? C1 B4 B5 B11 99.09(19) . . . . ? B3 B4 B5 B11 61.1(2) . . . . ? B9 B4 B5 B11 -0.8(2) . . . . ? B10 B4 B5 B11 -38.03(17) . . . . ? C1 B4 B5 B6 35.42(16) . . . . ? B3 B4 B5 B6 -2.5(2) . . . . ? B9 B4 B5 B6 -64.4(2) . . . . ? B10 B4 B5 B6 -101.7(2) . . . . ? C1 B4 B5 B10 137.11(19) . . . . ? B3 B4 B5 B10 99.16(19) . . . . ? B9 B4 B5 B10 37.25(17) . . . . ? B11 B5 B6 C1 -136.80(18) . . . . ? B4 B5 B6 C1 -35.86(16) . . . . ? B10 B5 B6 C1 -98.91(19) . . . . ? C1 B5 B6 B7 99.39(18) . . . . ? B11 B5 B6 B7 -37.41(17) . . . . ? B4 B5 B6 B7 63.5(2) . . . . ? B10 B5 B6 B7 0.5(2) . . . . ? C1 B5 B6 B11 136.80(18) . . . . ? B4 B5 B6 B11 100.9(2) . . . . ? B10 B5 B6 B11 37.89(18) . . . . ? C1 B5 B6 C2 35.96(16) . . . . ? B11 B5 B6 C2 -100.84(19) . . . . ? B4 B5 B6 C2 0.1(2) . . . . ? B10 B5 B6 C2 -63.0(2) . . . . ? C1 B6 B7 B8 -1.7(2) . . . . ? B5 B6 B7 B8 -63.7(2) . . . . ? B11 B6 B7 B8 -101.1(2) . . . . ? C2 B6 B7 B8 38.45(16) . . . . ? C1 B6 B7 B12 62.1(2) . . . . ? B5 B6 B7 B12 0.0(2) . . . . ? B11 B6 B7 B12 -37.28(18) . . . . ? C2 B6 B7 B12 102.22(19) . . . . ? C1 B6 B7 B11 99.40(19) . . . . ? B5 B6 B7 B11 37.32(18) . . . . ? C2 B6 B7 B11 139.51(19) . . . . ? C1 B6 B7 C2 -40.11(16) . . . . ? B5 B6 B7 C2 -102.18(18) . . . . ? B11 B6 B7 C2 -139.51(19) . . . . ? C25 B3 B8 B9 108.2(2) . . . . ? B4 B3 B8 B9 -37.83(17) . . . . ? C2 B3 B8 B9 -141.07(18) . . . . ? C1 B3 B8 B9 -101.60(17) . . . . ? C25 B3 B8 B7 -150.52(19) . . . . ? B9 B3 B8 B7 101.24(19) . . . . ? B4 B3 B8 B7 63.4(2) . . . . ? C2 B3 B8 B7 -39.83(16) . . . . ? C1 B3 B8 B7 -0.4(2) . . . . ? C25 B3 B8 B12 146.64(19) . . . . ? B9 B3 B8 B12 38.40(17) . . . . ? B4 B3 B8 B12 0.6(2) . . . . ? C2 B3 B8 B12 -102.67(19) . . . . ? C1 B3 B8 B12 -63.2(2) . . . . ? C25 B3 B8 C2 -110.7(2) . . . . ? B9 B3 B8 C2 141.07(18) . . . . ? B4 B3 B8 C2 103.24(18) . . . . ? C1 B3 B8 C2 39.46(15) . . . . ? B6 B7 B8 B3 1.2(2) . . . . ? B12 B7 B8 B3 -99.57(19) . . . . ? B11 B7 B8 B3 -62.7(2) . . . . ? C2 B7 B8 B3 39.85(16) . . . . ? B6 B7 B8 B9 63.2(2) . . . . ? B12 B7 B8 B9 -37.61(17) . . . . ? B11 B7 B8 B9 -0.8(2) . . . . ? C2 B7 B8 B9 101.81(18) . . . . ? B6 B7 B8 B12 100.8(2) . . . . ? B11 B7 B8 B12 36.86(18) . . . . ? C2 B7 B8 B12 139.42(19) . . . . ? B6 B7 B8 C2 -38.61(16) . . . . ? B12 B7 B8 C2 -139.42(19) . . . . ? B11 B7 B8 C2 -102.56(19) . . . . ? C25 B3 B9 B4 108.8(2) . . . . ? B8 B3 B9 B4 -139.73(19) . . . . ? C2 B3 B9 B4 -102.52(19) . . . . ? C1 B3 B9 B4 -37.27(16) . . . . ? C25 B3 B9 B8 -111.5(2) . . . . ? B4 B3 B9 B8 139.73(19) . . . . ? C2 B3 B9 B8 37.22(17) . . . . ? C1 B3 B9 B8 102.47(18) . . . . ? C25 B3 B9 B12 -150.05(19) . . . . ? B8 B3 B9 B12 -38.59(17) . . . . ? B4 B3 B9 B12 101.1(2) . . . . ? C2 B3 B9 B12 -1.4(2) . . . . ? C1 B3 B9 B12 63.9(2) . . . . ? C25 B3 B9 B10 147.1(2) . . . . ? B8 B3 B9 B10 -101.5(2) . . . . ? B4 B3 B9 B10 38.25(18) . . . . ? C2 B3 B9 B10 -64.3(2) . . . . ? C1 B3 B9 B10 1.0(2) . . . . ? C1 B4 B9 B3 37.83(16) . . . . ? B10 B4 B9 B3 136.85(19) . . . . ? B5 B4 B9 B3 99.66(18) . . . . ? C1 B4 B9 B8 2.4(2) . . . . ? B3 B4 B9 B8 -35.44(17) . . . . ? B10 B4 B9 B8 101.4(2) . . . . ? B5 B4 B9 B8 64.2(2) . . . . ? C1 B4 B9 B12 -61.2(2) . . . . ? B3 B4 B9 B12 -99.04(19) . . . . ? B10 B4 B9 B12 37.81(17) . . . . ? B5 B4 B9 B12 0.6(2) . . . . ? C1 B4 B9 B10 -99.0(2) . . . . ? B3 B4 B9 B10 -136.85(19) . . . . ? B5 B4 B9 B10 -37.19(18) . . . . ? B7 B8 B9 B3 -98.78(18) . . . . ? B12 B8 B9 B3 -136.44(19) . . . . ? C2 B8 B9 B3 -35.13(16) . . . . ? B3 B8 B9 B4 35.89(17) . . . . ? B7 B8 B9 B4 -62.9(2) . . . . ? B12 B8 B9 B4 -100.5(2) . . . . ? C2 B8 B9 B4 0.8(2) . . . . ? B3 B8 B9 B12 136.44(19) . . . . ? B7 B8 B9 B12 37.66(17) . . . . ? C2 B8 B9 B12 101.3(2) . . . . ? B3 B8 B9 B10 99.23(19) . . . . ? B7 B8 B9 B10 0.4(2) . . . . ? B12 B8 B9 B10 -37.21(18) . . . . ? C2 B8 B9 B10 64.1(2) . . . . ? C1 B4 B10 B12 63.7(2) . . . . ? B3 B4 B10 B12 -0.3(2) . . . . ? B9 B4 B10 B12 -37.76(18) . . . . ? B5 B4 B10 B12 100.9(2) . . . . ? C1 B4 B10 B9 101.50(19) . . . . ? B3 B4 B10 B9 37.45(16) . . . . ? B5 B4 B10 B9 138.67(19) . . . . ? C1 B4 B10 B5 -37.17(16) . . . . ? B3 B4 B10 B5 -101.22(18) . . . . ? B9 B4 B10 B5 -138.67(19) . . . . ? C1 B4 B10 B11 0.6(2) . . . . ? B3 B4 B10 B11 -63.5(2) . . . . ? B9 B4 B10 B11 -100.9(2) . . . . ? B5 B4 B10 B11 37.76(18) . . . . ? B3 B9 B10 B4 -38.20(17) . . . . ? B8 B9 B10 B4 -100.17(19) . . . . ? B12 B9 B10 B4 -137.53(19) . . . . ? B3 B9 B10 B12 99.3(2) . . . . ? B4 B9 B10 B12 137.53(19) . . . . ? B8 B9 B10 B12 37.36(17) . . . . ? B3 B9 B10 B5 -1.2(3) . . . . ? B4 B9 B10 B5 37.04(18) . . . . ? B8 B9 B10 B5 -63.1(2) . . . . ? B12 B9 B10 B5 -100.5(2) . . . . ? B3 B9 B10 B11 62.0(2) . . . . ? B4 B9 B10 B11 100.2(2) . . . . ? B8 B9 B10 B11 0.0(2) . . . . ? B12 B9 B10 B11 -37.33(18) . . . . ? C1 B5 B10 B4 37.80(17) . . . . ? B11 B5 B10 B4 137.44(19) . . . . ? B6 B5 B10 B4 99.45(19) . . . . ? C1 B5 B10 B12 -62.5(2) . . . . ? B11 B5 B10 B12 37.18(18) . . . . ? B6 B5 B10 B12 -0.8(2) . . . . ? B4 B5 B10 B12 -100.3(2) . . . . ? C1 B5 B10 B9 0.9(3) . . . . ? B11 B5 B10 B9 100.5(2) . . . . ? B6 B5 B10 B9 62.5(2) . . . . ? B4 B5 B10 B9 -36.92(18) . . . . ? C1 B5 B10 B11 -99.65(19) . . . . ? B6 B5 B10 B11 -37.99(17) . . . . ? B4 B5 B10 B11 -137.44(19) . . . . ? C1 B5 B11 B12 63.2(2) . . . . ? B6 B5 B11 B12 100.7(2) . . . . ? B4 B5 B11 B12 0.6(2) . . . . ? B10 B5 B11 B12 -37.17(18) . . . . ? C1 B5 B11 B7 -0.2(2) . . . . ? B6 B5 B11 B7 37.29(18) . . . . ? B4 B5 B11 B7 -62.7(2) . . . . ? B10 B5 B11 B7 -100.5(2) . . . . ? C1 B5 B11 B10 100.34(19) . . . . ? B6 B5 B11 B10 137.82(19) . . . . ? B4 B5 B11 B10 37.80(17) . . . . ? C1 B5 B11 B6 -37.48(16) . . . . ? B4 B5 B11 B6 -100.02(19) . . . . ? B10 B5 B11 B6 -137.82(19) . . . . ? B8 B7 B11 B5 64.0(2) . . . . ? B6 B7 B11 B5 -37.30(18) . . . . ? B12 B7 B11 B5 101.0(2) . . . . ? C2 B7 B11 B5 -0.3(3) . . . . ? B8 B7 B11 B12 -36.97(18) . . . . ? B6 B7 B11 B12 -138.3(2) . . . . ? C2 B7 B11 B12 -101.3(2) . . . . ? B8 B7 B11 B10 0.8(2) . . . . ? B6 B7 B11 B10 -100.6(2) . . . . ? B12 B7 B11 B10 37.74(18) . . . . ? C2 B7 B11 B10 -63.6(2) . . . . ? B8 B7 B11 B6 101.35(19) . . . . ? B12 B7 B11 B6 138.3(2) . . . . ? C2 B7 B11 B6 37.00(17) . . . . ? B4 B10 B11 B5 -37.92(17) . . . . ? B12 B10 B11 B5 -138.33(19) . . . . ? B9 B10 B11 B5 -101.0(2) . . . . ? B4 B10 B11 B12 100.4(2) . . . . ? B9 B10 B11 B12 37.33(17) . . . . ? B5 B10 B11 B12 138.33(19) . . . . ? B4 B10 B11 B7 62.6(2) . . . . ? B12 B10 B11 B7 -37.82(17) . . . . ? B9 B10 B11 B7 -0.5(2) . . . . ? B5 B10 B11 B7 100.51(19) . . . . ? B4 B10 B11 B6 -0.4(2) . . . . ? B12 B10 B11 B6 -100.8(2) . . . . ? B9 B10 B11 B6 -63.5(2) . . . . ? B5 B10 B11 B6 37.50(17) . . . . ? C1 B6 B11 B5 37.68(16) . . . . ? B7 B6 B11 B5 138.03(19) . . . . ? C2 B6 B11 B5 101.71(19) . . . . ? C1 B6 B11 B12 -63.1(2) . . . . ? B5 B6 B11 B12 -100.8(2) . . . . ? B7 B6 B11 B12 37.25(18) . . . . ? C2 B6 B11 B12 0.9(3) . . . . ? C1 B6 B11 B7 -100.35(19) . . . . ? B5 B6 B11 B7 -138.03(19) . . . . ? C2 B6 B11 B7 -36.32(17) . . . . ? C1 B6 B11 B10 0.1(2) . . . . ? B5 B6 B11 B10 -37.61(18) . . . . ? B7 B6 B11 B10 100.4(2) . . . . ? C2 B6 B11 B10 64.1(2) . . . . ? B3 B9 B12 B10 -100.59(19) . . . . ? B4 B9 B12 B10 -37.79(17) . . . . ? B8 B9 B12 B10 -138.47(19) . . . . ? B3 B9 B12 B11 -63.0(2) . . . . ? B4 B9 B12 B11 -0.2(2) . . . . ? B8 B9 B12 B11 -100.9(2) . . . . ? B10 B9 B12 B11 37.56(18) . . . . ? B3 B9 B12 B7 0.4(2) . . . . ? B4 B9 B12 B7 63.2(2) . . . . ? B8 B9 B12 B7 -37.46(17) . . . . ? B10 B9 B12 B7 101.0(2) . . . . ? B3 B9 B12 B8 37.88(16) . . . . ? B4 B9 B12 B8 100.68(19) . . . . ? B10 B9 B12 B8 138.47(19) . . . . ? B4 B10 B12 B9 37.70(17) . . . . ? B5 B10 B12 B9 101.1(2) . . . . ? B11 B10 B12 B9 138.17(18) . . . . ? B4 B10 B12 B11 -100.47(19) . . . . ? B9 B10 B12 B11 -138.17(18) . . . . ? B5 B10 B12 B11 -37.09(18) . . . . ? B4 B10 B12 B7 -62.5(2) . . . . ? B9 B10 B12 B7 -100.24(19) . . . . ? B5 B10 B12 B7 0.8(2) . . . . ? B11 B10 B12 B7 37.93(17) . . . . ? B4 B10 B12 B8 0.7(3) . . . . ? B9 B10 B12 B8 -37.04(18) . . . . ? B5 B10 B12 B8 64.0(2) . . . . ? B11 B10 B12 B8 101.1(2) . . . . ? B5 B11 B12 B9 -0.3(2) . . . . ? B7 B11 B12 B9 100.04(19) . . . . ? B10 B11 B12 B9 -37.51(18) . . . . ? B6 B11 B12 B9 62.9(2) . . . . ? B5 B11 B12 B10 37.25(18) . . . . ? B7 B11 B12 B10 137.55(19) . . . . ? B6 B11 B12 B10 100.4(2) . . . . ? B5 B11 B12 B7 -100.30(19) . . . . ? B10 B11 B12 B7 -137.55(19) . . . . ? B6 B11 B12 B7 -37.13(18) . . . . ? B5 B11 B12 B8 -63.5(2) . . . . ? B7 B11 B12 B8 36.77(18) . . . . ? B10 B11 B12 B8 -100.8(2) . . . . ? B6 B11 B12 B8 -0.4(3) . . . . ? B8 B7 B12 B9 37.45(17) . . . . ? B6 B7 B12 B9 -64.0(2) . . . . ? B11 B7 B12 B9 -101.4(2) . . . . ? C2 B7 B12 B9 0.6(2) . . . . ? B8 B7 B12 B10 100.9(2) . . . . ? B6 B7 B12 B10 -0.5(2) . . . . ? B11 B7 B12 B10 -38.00(18) . . . . ? C2 B7 B12 B10 64.1(2) . . . . ? B8 B7 B12 B11 138.87(19) . . . . ? B6 B7 B12 B11 37.46(18) . . . . ? C2 B7 B12 B11 102.1(2) . . . . ? B6 B7 B12 B8 -101.41(19) . . . . ? B11 B7 B12 B8 -138.87(19) . . . . ? C2 B7 B12 B8 -36.81(17) . . . . ? B3 B8 B12 B9 -37.95(17) . . . . ? B7 B8 B12 B9 -137.82(19) . . . . ? C2 B8 B12 B9 -101.27(19) . . . . ? B3 B8 B12 B10 -0.8(2) . . . . ? B9 B8 B12 B10 37.20(18) . . . . ? B7 B8 B12 B10 -100.6(2) . . . . ? C2 B8 B12 B10 -64.1(2) . . . . ? B3 B8 B12 B11 63.0(2) . . . . ? B9 B8 B12 B11 100.9(2) . . . . ? B7 B8 B12 B11 -36.89(19) . . . . ? C2 B8 B12 B11 -0.3(3) . . . . ? B3 B8 B12 B7 99.88(19) . . . . ? B9 B8 B12 B7 137.82(19) . . . . ? C2 B8 B12 B7 36.55(17) . . . . ? B5 B6 C1 C13 -111.7(2) . . . . ? B7 B6 C1 C13 147.42(19) . . . . ? B11 B6 C1 C13 -149.74(19) . . . . ? C2 B6 C1 C13 107.8(2) . . . . ? B7 B6 C1 B5 -100.86(19) . . . . ? B11 B6 C1 B5 -38.03(17) . . . . ? C2 B6 C1 B5 -140.52(17) . . . . ? B5 B6 C1 B4 38.35(17) . . . . ? B7 B6 C1 B4 -62.5(2) . . . . ? B11 B6 C1 B4 0.3(2) . . . . ? C2 B6 C1 B4 -102.18(18) . . . . ? B5 B6 C1 B3 102.28(17) . . . . ? B7 B6 C1 B3 1.4(2) . . . . ? B11 B6 C1 B3 64.3(2) . . . . ? C2 B6 C1 B3 -38.24(15) . . . . ? B5 B6 C1 C2 140.52(17) . . . . ? B7 B6 C1 C2 39.66(16) . . . . ? B11 B6 C1 C2 102.49(19) . . . . ? B11 B5 C1 C13 150.40(19) . . . . ? B6 B5 C1 C13 112.0(2) . . . . ? B4 B5 C1 C13 -108.5(2) . . . . ? B10 B5 C1 C13 -146.42(19) . . . . ? B11 B5 C1 B6 38.39(17) . . . . ? B4 B5 C1 B6 139.47(18) . . . . ? B10 B5 C1 B6 101.6(2) . . . . ? B11 B5 C1 B4 -101.1(2) . . . . ? B6 B5 C1 B4 -139.47(18) . . . . ? B10 B5 C1 B4 -37.90(18) . . . . ? B11 B5 C1 B3 -63.5(2) . . . . ? B6 B5 C1 B3 -101.85(17) . . . . ? B4 B5 C1 B3 37.62(16) . . . . ? B10 B5 C1 B3 -0.3(2) . . . . ? B11 B5 C1 C2 0.6(2) . . . . ? B6 B5 C1 C2 -37.75(17) . . . . ? B4 B5 C1 C2 101.72(18) . . . . ? B10 B5 C1 C2 63.8(2) . . . . ? B3 B4 C1 C13 -109.6(2) . . . . ? B9 B4 C1 C13 -146.27(19) . . . . ? B10 B4 C1 C13 150.37(18) . . . . ? B5 B4 C1 C13 112.4(2) . . . . ? B3 B4 C1 B6 99.45(18) . . . . ? B9 B4 C1 B6 62.8(2) . . . . ? B10 B4 C1 B6 -0.6(2) . . . . ? B5 B4 C1 B6 -38.54(18) . . . . ? B3 B4 C1 B5 137.99(18) . . . . ? B9 B4 C1 B5 101.3(2) . . . . ? B10 B4 C1 B5 37.96(17) . . . . ? B9 B4 C1 B3 -36.67(16) . . . . ? B10 B4 C1 B3 -100.03(19) . . . . ? B5 B4 C1 B3 -137.99(18) . . . . ? B3 B4 C1 C2 31.95(16) . . . . ? B9 B4 C1 C2 -4.7(2) . . . . ? B10 B4 C1 C2 -68.1(2) . . . . ? B5 B4 C1 C2 -106.04(18) . . . . ? C25 B3 C1 C13 2.0(3) . . . . ? B8 B3 C1 C13 -147.37(18) . . . . ? B9 B3 C1 C13 146.30(19) . . . . ? B4 B3 C1 C13 108.0(2) . . . . ? C2 B3 C1 C13 -107.15(19) . . . . ? C25 B3 C1 B6 148.67(19) . . . . ? B8 B3 C1 B6 -0.7(2) . . . . ? B9 B3 C1 B6 -67.0(2) . . . . ? B4 B3 C1 B6 -105.30(18) . . . . ? C2 B3 C1 B6 39.54(16) . . . . ? C25 B3 C1 B5 -144.8(2) . . . . ? B8 B3 C1 B5 65.9(2) . . . . ? B9 B3 C1 B5 -0.4(2) . . . . ? B4 B3 C1 B5 -38.74(17) . . . . ? C2 B3 C1 B5 106.10(18) . . . . ? C25 B3 C1 B4 -106.0(2) . . . . ? B8 B3 C1 B4 104.62(19) . . . . ? B9 B3 C1 B4 38.29(17) . . . . ? C2 B3 C1 B4 144.84(18) . . . . ? C25 B3 C1 C2 109.1(2) . . . . ? B8 B3 C1 C2 -40.22(15) . . . . ? B9 B3 C1 C2 -106.55(18) . . . . ? B4 B3 C1 C2 -144.84(18) . . . . ? C25 B3 C2 C19 -3.7(3) . . . . ? B8 B3 C2 C19 -114.4(2) . . . . ? B9 B3 C2 C19 -151.6(2) . . . . ? B4 B3 C2 C19 141.2(2) . . . . ? C1 B3 C2 C19 109.1(2) . . . . ? C25 B3 C2 C1 -112.8(2) . . . . ? B8 B3 C2 C1 136.48(17) . . . . ? B9 B3 C2 C1 99.26(18) . . . . ? B4 B3 C2 C1 32.09(16) . . . . ? C25 B3 C2 B7 149.69(19) . . . . ? B8 B3 C2 B7 38.96(16) . . . . ? B9 B3 C2 B7 1.7(2) . . . . ? B4 B3 C2 B7 -65.4(2) . . . . ? C1 B3 C2 B7 -97.53(17) . . . . ? C25 B3 C2 B8 110.7(2) . . . . ? B9 B3 C2 B8 -37.23(17) . . . . ? B4 B3 C2 B8 -104.40(19) . . . . ? C1 B3 C2 B8 -136.48(17) . . . . ? C25 B3 C2 B6 -148.88(19) . . . . ? B8 B3 C2 B6 100.38(18) . . . . ? B9 B3 C2 B6 63.2(2) . . . . ? B4 B3 C2 B6 -4.0(2) . . . . ? C1 B3 C2 B6 -36.10(14) . . . . ? C13 C1 C2 C19 -8.7(3) . . . . ? B6 C1 C2 C19 104.3(2) . . . . ? B5 C1 C2 C19 142.1(2) . . . . ? B4 C1 C2 C19 -150.50(19) . . . . ? B3 C1 C2 C19 -118.5(2) . . . . ? C13 C1 C2 B3 109.86(19) . . . . ? B6 C1 C2 B3 -137.15(17) . . . . ? B5 C1 C2 B3 -99.33(18) . . . . ? B4 C1 C2 B3 -31.97(16) . . . . ? C13 C1 C2 B7 -151.61(18) . . . . ? B6 C1 C2 B7 -38.62(16) . . . . ? B5 C1 C2 B7 -0.8(2) . . . . ? B4 C1 C2 B7 66.6(2) . . . . ? B3 C1 C2 B7 98.53(17) . . . . ? C13 C1 C2 B8 146.90(18) . . . . ? B6 C1 C2 B8 -100.11(18) . . . . ? B5 C1 C2 B8 -62.3(2) . . . . ? B4 C1 C2 B8 5.1(2) . . . . ? B3 C1 C2 B8 37.04(15) . . . . ? C13 C1 C2 B6 -113.0(2) . . . . ? B5 C1 C2 B6 37.82(17) . . . . ? B4 C1 C2 B6 105.18(19) . . . . ? B3 C1 C2 B6 137.15(17) . . . . ? B8 B7 C2 C19 117.2(2) . . . . ? B6 B7 C2 C19 -105.4(2) . . . . ? B12 B7 C2 C19 153.9(2) . . . . ? B11 B7 C2 C19 -142.2(2) . . . . ? B8 B7 C2 B3 -38.07(15) . . . . ? B6 B7 C2 B3 99.29(17) . . . . ? B12 B7 C2 B3 -1.4(2) . . . . ? B11 B7 C2 B3 62.5(2) . . . . ? B8 B7 C2 C1 -99.94(17) . . . . ? B6 B7 C2 C1 37.42(15) . . . . ? B12 B7 C2 C1 -63.3(2) . . . . ? B11 B7 C2 C1 0.6(2) . . . . ? B6 B7 C2 B8 137.35(18) . . . . ? B12 B7 C2 B8 36.68(17) . . . . ? B11 B7 C2 B8 100.6(2) . . . . ? B8 B7 C2 B6 -137.35(18) . . . . ? B12 B7 C2 B6 -100.7(2) . . . . ? B11 B7 C2 B6 -36.77(18) . . . . ? B3 B8 C2 C19 115.8(2) . . . . ? B9 B8 C2 C19 150.4(2) . . . . ? B7 B8 C2 C19 -109.4(2) . . . . ? B12 B8 C2 C19 -145.9(2) . . . . ? B9 B8 C2 B3 34.65(16) . . . . ? B7 B8 C2 B3 134.86(18) . . . . ? B12 B8 C2 B3 98.33(19) . . . . ? B3 B8 C2 C1 -38.14(15) . . . . ? B9 B8 C2 C1 -3.5(2) . . . . ? B7 B8 C2 C1 96.72(17) . . . . ? B12 B8 C2 C1 60.2(2) . . . . ? B3 B8 C2 B7 -134.86(18) . . . . ? B9 B8 C2 B7 -100.2(2) . . . . ? B12 B8 C2 B7 -36.53(18) . . . . ? B3 B8 C2 B6 -97.43(17) . . . . ? B9 B8 C2 B6 -62.8(2) . . . . ? B7 B8 C2 B6 37.43(16) . . . . ? B12 B8 C2 B6 0.9(2) . . . . ? C1 B6 C2 C19 -112.0(2) . . . . ? B5 B6 C2 C19 -147.16(18) . . . . ? B7 B6 C2 C19 113.0(2) . . . . ? B11 B6 C2 C19 149.34(19) . . . . ? C1 B6 C2 B3 37.54(15) . . . . ? B5 B6 C2 B3 2.3(2) . . . . ? B7 B6 C2 B3 -97.53(18) . . . . ? B11 B6 C2 B3 -61.2(2) . . . . ? B5 B6 C2 C1 -35.21(16) . . . . ? B7 B6 C2 C1 -135.07(18) . . . . ? B11 B6 C2 C1 -98.71(19) . . . . ? C1 B6 C2 B7 135.07(18) . . . . ? B5 B6 C2 B7 99.86(19) . . . . ? B11 B6 C2 B7 36.36(18) . . . . ? C1 B6 C2 B8 97.58(17) . . . . ? B5 B6 C2 B8 62.4(2) . . . . ? B7 B6 C2 B8 -37.48(17) . . . . ? B11 B6 C2 B8 -1.1(2) . . . . ? B6 C1 C13 C14 -34.8(3) . . . . ? B5 C1 C13 C14 -109.8(2) . . . . ? B4 C1 C13 C14 177.05(19) . . . . ? B3 C1 C13 C14 107.6(2) . . . . ? C2 C1 C13 C14 38.5(3) . . . . ? B6 C1 C13 C18 141.8(2) . . . . ? B5 C1 C13 C18 66.8(3) . . . . ? B4 C1 C13 C18 -6.3(3) . . . . ? B3 C1 C13 C18 -75.8(3) . . . . ? C2 C1 C13 C18 -144.9(2) . . . . ? B6 C1 C13 Cr1 52.9(3) . . . . ? B5 C1 C13 Cr1 -22.1(3) . . . . ? B4 C1 C13 Cr1 -95.2(2) . . . . ? B3 C1 C13 Cr1 -164.68(13) . . . . ? C2 C1 C13 Cr1 126.22(17) . . . . ? C31 Cr1 C13 C14 -63.8(4) . . . . ? C32 Cr1 C13 C14 159.09(14) . . . . ? C33 Cr1 C13 C14 69.16(15) . . . . ? C18 Cr1 C13 C14 -132.73(19) . . . . ? C16 Cr1 C13 C14 -66.29(14) . . . . ? C15 Cr1 C13 C14 -29.40(13) . . . . ? C17 Cr1 C13 C14 -103.01(14) . . . . ? C31 Cr1 C13 C18 68.9(4) . . . . ? C32 Cr1 C13 C18 -68.18(15) . . . . ? C33 Cr1 C13 C18 -158.11(15) . . . . ? C14 Cr1 C13 C18 132.73(19) . . . . ? C16 Cr1 C13 C18 66.44(14) . . . . ? C15 Cr1 C13 C18 103.33(15) . . . . ? C17 Cr1 C13 C18 29.72(14) . . . . ? C31 Cr1 C13 C1 -176.4(3) . . . . ? C32 Cr1 C13 C1 46.5(2) . . . . ? C33 Cr1 C13 C1 -43.5(2) . . . . ? C18 Cr1 C13 C1 114.7(2) . . . . ? C14 Cr1 C13 C1 -112.6(2) . . . . ? C16 Cr1 C13 C1 -178.9(2) . . . . ? C15 Cr1 C13 C1 -142.0(2) . . . . ? C17 Cr1 C13 C1 144.4(2) . . . . ? C18 C13 C14 C15 5.3(3) . . . . ? C1 C13 C14 C15 -177.9(2) . . . . ? Cr1 C13 C14 C15 56.1(2) . . . . ? C18 C13 C14 Cr1 -50.83(18) . . . . ? C1 C13 C14 Cr1 125.95(18) . . . . ? C31 Cr1 C14 C15 27.5(2) . . . . ? C32 Cr1 C14 C15 -163.46(16) . . . . ? C33 Cr1 C14 C15 114.89(15) . . . . ? C18 Cr1 C14 C15 -102.93(15) . . . . ? C16 Cr1 C14 C15 -29.20(14) . . . . ? C17 Cr1 C14 C15 -65.86(15) . . . . ? C13 Cr1 C14 C15 -131.7(2) . . . . ? C31 Cr1 C14 C13 159.25(14) . . . . ? C32 Cr1 C14 C13 -31.7(2) . . . . ? C33 Cr1 C14 C13 -113.37(14) . . . . ? C18 Cr1 C14 C13 28.82(12) . . . . ? C16 Cr1 C14 C13 102.55(14) . . . . ? C15 Cr1 C14 C13 131.7(2) . . . . ? C17 Cr1 C14 C13 65.89(13) . . . . ? C13 C14 C15 C16 -2.9(3) . . . . ? Cr1 C14 C15 C16 54.0(2) . . . . ? C13 C14 C15 Cr1 -56.89(19) . . . . ? C31 Cr1 C15 C14 -160.13(15) . . . . ? C32 Cr1 C15 C14 77.6(5) . . . . ? C33 Cr1 C15 C14 -67.90(15) . . . . ? C18 Cr1 C15 C14 66.14(14) . . . . ? C16 Cr1 C15 C14 131.9(2) . . . . ? C17 Cr1 C15 C14 103.00(15) . . . . ? C13 Cr1 C15 C14 29.33(13) . . . . ? C31 Cr1 C15 C16 67.94(16) . . . . ? C32 Cr1 C15 C16 -54.4(6) . . . . ? C33 Cr1 C15 C16 160.17(15) . . . . ? C18 Cr1 C15 C16 -65.79(15) . . . . ? C14 Cr1 C15 C16 -131.9(2) . . . . ? C17 Cr1 C15 C16 -28.93(14) . . . . ? C13 Cr1 C15 C16 -102.60(16) . . . . ? C14 C15 C16 C17 0.9(4) . . . . ? Cr1 C15 C16 C17 54.7(2) . . . . ? C14 C15 C16 Cr1 -53.8(2) . . . . ? C31 Cr1 C16 C17 114.64(16) . . . . ? C32 Cr1 C16 C17 34.9(2) . . . . ? C33 Cr1 C16 C17 -161.01(16) . . . . ? C18 Cr1 C16 C17 -29.03(14) . . . . ? C14 Cr1 C16 C17 -103.01(16) . . . . ? C15 Cr1 C16 C17 -132.3(2) . . . . ? C13 Cr1 C16 C17 -66.07(15) . . . . ? C31 Cr1 C16 C15 -113.04(16) . . . . ? C32 Cr1 C16 C15 167.18(15) . . . . ? C33 Cr1 C16 C15 -28.7(2) . . . . ? C18 Cr1 C16 C15 103.29(15) . . . . ? C14 Cr1 C16 C15 29.31(14) . . . . ? C17 Cr1 C16 C15 132.3(2) . . . . ? C13 Cr1 C16 C15 66.25(14) . . . . ? C15 C16 C17 C18 -1.4(4) . . . . ? Cr1 C16 C17 C18 53.2(2) . . . . ? C15 C16 C17 Cr1 -54.6(2) . . . . ? C31 Cr1 C17 C16 -66.58(17) . . . . ? C32 Cr1 C17 C16 -155.79(16) . . . . ? C33 Cr1 C17 C16 69.1(5) . . . . ? C18 Cr1 C17 C16 132.5(2) . . . . ? C14 Cr1 C17 C16 65.98(15) . . . . ? C15 Cr1 C17 C16 29.03(14) . . . . ? C13 Cr1 C17 C16 102.81(16) . . . . ? C31 Cr1 C17 C18 160.93(16) . . . . ? C32 Cr1 C17 C18 71.72(16) . . . . ? C33 Cr1 C17 C18 -63.4(5) . . . . ? C14 Cr1 C17 C18 -66.51(14) . . . . ? C16 Cr1 C17 C18 -132.5(2) . . . . ? C15 Cr1 C17 C18 -103.45(16) . . . . ? C13 Cr1 C17 C18 -29.67(13) . . . . ? C16 C17 C18 C13 4.0(4) . . . . ? Cr1 C17 C18 C13 57.4(2) . . . . ? C16 C17 C18 Cr1 -53.5(2) . . . . ? C14 C13 C18 C17 -5.8(3) . . . . ? C1 C13 C18 C17 177.5(2) . . . . ? Cr1 C13 C18 C17 -56.7(2) . . . . ? C14 C13 C18 Cr1 50.90(18) . . . . ? C1 C13 C18 Cr1 -125.82(19) . . . . ? C31 Cr1 C18 C17 -26.8(2) . . . . ? C32 Cr1 C18 C17 -112.32(16) . . . . ? C33 Cr1 C18 C17 162.30(16) . . . . ? C14 Cr1 C18 C17 102.43(16) . . . . ? C16 Cr1 C18 C17 28.80(15) . . . . ? C15 Cr1 C18 C17 65.51(15) . . . . ? C13 Cr1 C18 C17 131.2(2) . . . . ? C31 Cr1 C18 C13 -157.99(16) . . . . ? C32 Cr1 C18 C13 116.48(14) . . . . ? C33 Cr1 C18 C13 31.1(2) . . . . ? C14 Cr1 C18 C13 -28.77(12) . . . . ? C16 Cr1 C18 C13 -102.39(15) . . . . ? C15 Cr1 C18 C13 -65.69(13) . . . . ? C17 Cr1 C18 C13 -131.2(2) . . . . ? B3 C2 C19 C20 -14.0(4) . . . . ? C1 C2 C19 C20 61.0(3) . . . . ? B7 C2 C19 C20 -163.0(2) . . . . ? B8 C2 C19 C20 -88.9(3) . . . . ? B6 C2 C19 C20 127.5(2) . . . . ? B3 C2 C19 C24 170.5(2) . . . . ? C1 C2 C19 C24 -114.6(2) . . . . ? B7 C2 C19 C24 21.5(3) . . . . ? B8 C2 C19 C24 95.5(3) . . . . ? B6 C2 C19 C24 -48.1(3) . . . . ? B3 C2 C19 Cr2 84.1(3) . . . . ? C1 C2 C19 Cr2 159.08(15) . . . . ? B7 C2 C19 Cr2 -64.9(3) . . . . ? B8 C2 C19 Cr2 9.2(3) . . . . ? B6 C2 C19 Cr2 -134.44(18) . . . . ? C36 Cr2 C19 C20 -102.4(4) . . . . ? C34 Cr2 C19 C20 61.04(18) . . . . ? C35 Cr2 C19 C20 153.04(15) . . . . ? C24 Cr2 C19 C20 -129.34(19) . . . . ? C22 Cr2 C19 C20 -64.98(15) . . . . ? C23 Cr2 C19 C20 -101.33(15) . . . . ? C21 Cr2 C19 C20 -28.78(14) . . . . ? C36 Cr2 C19 C24 26.9(5) . . . . ? C34 Cr2 C19 C24 -169.62(16) . . . . ? C35 Cr2 C19 C24 -77.62(15) . . . . ? C20 Cr2 C19 C24 129.34(19) . . . . ? C22 Cr2 C19 C24 64.36(14) . . . . ? C23 Cr2 C19 C24 28.01(13) . . . . ? C21 Cr2 C19 C24 100.56(15) . . . . ? C36 Cr2 C19 C2 134.3(4) . . . . ? C34 Cr2 C19 C2 -62.2(2) . . . . ? C35 Cr2 C19 C2 29.8(2) . . . . ? C24 Cr2 C19 C2 107.4(2) . . . . ? C20 Cr2 C19 C2 -123.2(3) . . . . ? C22 Cr2 C19 C2 171.8(2) . . . . ? C23 Cr2 C19 C2 135.4(2) . . . . ? C21 Cr2 C19 C2 -152.0(2) . . . . ? C24 C19 C20 C21 0.9(3) . . . . ? C2 C19 C20 C21 -174.6(2) . . . . ? Cr2 C19 C20 C21 54.8(2) . . . . ? C24 C19 C20 Cr2 -53.90(18) . . . . ? C2 C19 C20 Cr2 130.5(2) . . . . ? C36 Cr2 C20 C21 21.0(3) . . . . ? C34 Cr2 C20 C21 101.79(18) . . . . ? C35 Cr2 C20 C21 -167.65(17) . . . . ? C24 Cr2 C20 C21 -101.86(17) . . . . ? C22 Cr2 C20 C21 -28.50(16) . . . . ? C23 Cr2 C20 C21 -65.20(16) . . . . ? C19 Cr2 C20 C21 -132.8(2) . . . . ? C36 Cr2 C20 C19 153.9(2) . . . . ? C34 Cr2 C20 C19 -125.37(16) . . . . ? C35 Cr2 C20 C19 -34.81(19) . . . . ? C24 Cr2 C20 C19 30.98(13) . . . . ? C22 Cr2 C20 C19 104.34(16) . . . . ? C23 Cr2 C20 C19 67.64(14) . . . . ? C21 Cr2 C20 C19 132.8(2) . . . . ? C19 C20 C21 C22 -1.7(4) . . . . ? Cr2 C20 C21 C22 53.6(2) . . . . ? C19 C20 C21 Cr2 -55.4(2) . . . . ? C36 Cr2 C21 C22 60.0(2) . . . . ? C34 Cr2 C21 C22 145.87(18) . . . . ? C35 Cr2 C21 C22 -98.2(4) . . . . ? C24 Cr2 C21 C22 -66.55(17) . . . . ? C20 Cr2 C21 C22 -132.9(2) . . . . ? C23 Cr2 C21 C22 -29.62(17) . . . . ? C19 Cr2 C21 C22 -104.32(18) . . . . ? C36 Cr2 C21 C20 -167.07(17) . . . . ? C34 Cr2 C21 C20 -81.21(17) . . . . ? C35 Cr2 C21 C20 34.7(4) . . . . ? C24 Cr2 C21 C20 66.38(15) . . . . ? C22 Cr2 C21 C20 132.9(2) . . . . ? C23 Cr2 C21 C20 103.30(16) . . . . ? C19 Cr2 C21 C20 28.60(14) . . . . ? C20 C21 C22 C23 1.9(4) . . . . ? Cr2 C21 C22 C23 55.3(2) . . . . ? C20 C21 C22 Cr2 -53.5(2) . . . . ? C36 Cr2 C22 C21 -124.34(19) . . . . ? C34 Cr2 C22 C21 -44.1(2) . . . . ? C35 Cr2 C22 C21 151.43(19) . . . . ? C24 Cr2 C22 C21 101.87(18) . . . . ? C20 Cr2 C22 C21 28.75(15) . . . . ? C23 Cr2 C22 C21 131.1(2) . . . . ? C19 Cr2 C22 C21 65.05(16) . . . . ? C36 Cr2 C22 C23 104.56(18) . . . . ? C34 Cr2 C22 C23 -175.23(16) . . . . ? C35 Cr2 C22 C23 20.3(3) . . . . ? C24 Cr2 C22 C23 -29.23(15) . . . . ? C20 Cr2 C22 C23 -102.34(17) . . . . ? C21 Cr2 C22 C23 -131.1(2) . . . . ? C19 Cr2 C22 C23 -66.04(16) . . . . ? C21 C22 C23 C24 -1.2(4) . . . . ? Cr2 C22 C23 C24 54.1(2) . . . . ? C21 C22 C23 Cr2 -55.4(2) . . . . ? C36 Cr2 C23 C24 151.28(16) . . . . ? C34 Cr2 C23 C24 -118.3(4) . . . . ? C35 Cr2 C23 C24 60.98(17) . . . . ? C20 Cr2 C23 C24 -65.39(15) . . . . ? C22 Cr2 C23 C24 -131.9(2) . . . . ? C21 Cr2 C23 C24 -102.27(16) . . . . ? C19 Cr2 C23 C24 -28.42(13) . . . . ? C36 Cr2 C23 C22 -76.83(18) . . . . ? C34 Cr2 C23 C22 13.6(5) . . . . ? C35 Cr2 C23 C22 -167.13(17) . . . . ? C24 Cr2 C23 C22 131.9(2) . . . . ? C20 Cr2 C23 C22 66.50(16) . . . . ? C21 Cr2 C23 C22 29.62(16) . . . . ? C19 Cr2 C23 C22 103.46(17) . . . . ? C22 C23 C24 C19 0.5(4) . . . . ? Cr2 C23 C24 C19 54.8(2) . . . . ? C22 C23 C24 Cr2 -54.3(2) . . . . ? C20 C19 C24 C23 -0.3(3) . . . . ? C2 C19 C24 C23 175.8(2) . . . . ? Cr2 C19 C24 C23 -54.5(2) . . . . ? C20 C19 C24 Cr2 54.16(18) . . . . ? C2 C19 C24 Cr2 -129.77(18) . . . . ? C36 Cr2 C24 C23 -37.4(2) . . . . ? C34 Cr2 C24 C23 152.2(2) . . . . ? C35 Cr2 C24 C23 -122.95(17) . . . . ? C20 Cr2 C24 C23 103.25(16) . . . . ? C22 Cr2 C24 C23 29.15(15) . . . . ? C21 Cr2 C24 C23 66.02(16) . . . . ? C19 Cr2 C24 C23 133.8(2) . . . . ? C36 Cr2 C24 C19 -171.12(16) . . . . ? C34 Cr2 C24 C19 18.4(3) . . . . ? C35 Cr2 C24 C19 103.29(14) . . . . ? C20 Cr2 C24 C19 -30.52(12) . . . . ? C22 Cr2 C24 C19 -104.62(15) . . . . ? C23 Cr2 C24 C19 -133.8(2) . . . . ? C21 Cr2 C24 C19 -67.75(14) . . . . ? B8 B3 C25 C30 17.4(3) . . . . ? B9 B3 C25 C30 90.1(3) . . . . ? B4 B3 C25 C30 161.3(2) . . . . ? C2 B3 C25 C30 -56.3(3) . . . . ? C1 B3 C25 C30 -128.7(2) . . . . ? B8 B3 C25 C26 -156.0(2) . . . . ? B9 B3 C25 C26 -83.2(3) . . . . ? B4 B3 C25 C26 -12.0(3) . . . . ? C2 B3 C25 C26 130.4(2) . . . . ? C1 B3 C25 C26 57.9(3) . . . . ? C30 C25 C26 C27 1.3(4) . . . . ? B3 C25 C26 C27 174.7(3) . . . . ? C25 C26 C27 C28 -0.9(6) . . . . ? C26 C27 C28 C29 0.1(6) . . . . ? C27 C28 C29 C30 0.3(5) . . . . ? C28 C29 C30 C25 0.0(5) . . . . ? C26 C25 C30 C29 -0.8(4) . . . . ? B3 C25 C30 C29 -174.4(2) . . . . ? C32 Cr1 C31 O1 77(6) . . . . ? C33 Cr1 C31 O1 164(6) . . . . ? C18 Cr1 C31 O1 -10(6) . . . . ? C14 Cr1 C31 O1 -111(6) . . . . ? C16 Cr1 C31 O1 -60(6) . . . . ? C15 Cr1 C31 O1 -94(6) . . . . ? C17 Cr1 C31 O1 -26(6) . . . . ? C13 Cr1 C31 O1 -62(6) . . . . ? C31 Cr1 C32 O2 65(6) . . . . ? C33 Cr1 C32 O2 -26(6) . . . . ? C18 Cr1 C32 O2 -161(6) . . . . ? C14 Cr1 C32 O2 -107(6) . . . . ? C16 Cr1 C32 O2 143(6) . . . . ? C15 Cr1 C32 O2 -172(6) . . . . ? C17 Cr1 C32 O2 164(6) . . . . ? C13 Cr1 C32 O2 -127(6) . . . . ? C31 Cr1 C33 O3 -147(9) . . . . ? C32 Cr1 C33 O3 -60(9) . . . . ? C18 Cr1 C33 O3 26(9) . . . . ? C14 Cr1 C33 O3 79(9) . . . . ? C16 Cr1 C33 O3 131(9) . . . . ? C15 Cr1 C33 O3 114(9) . . . . ? C17 Cr1 C33 O3 76(9) . . . . ? C13 Cr1 C33 O3 45(9) . . . . ? C36 Cr2 C34 O4 3(6) . . . . ? C35 Cr2 C34 O4 91(6) . . . . ? C24 Cr2 C34 O4 175(6) . . . . ? C20 Cr2 C34 O4 -141(6) . . . . ? C22 Cr2 C34 O4 -79(6) . . . . ? C23 Cr2 C34 O4 -89(6) . . . . ? C21 Cr2 C34 O4 -104(6) . . . . ? C19 Cr2 C34 O4 -173(6) . . . . ? C36 Cr2 C35 O5 -124(7) . . . . ? C34 Cr2 C35 O5 152(7) . . . . ? C24 Cr2 C35 O5 4(7) . . . . ? C20 Cr2 C35 O5 61(7) . . . . ? C22 Cr2 C35 O5 -40(7) . . . . ? C23 Cr2 C35 O5 -28(7) . . . . ? C21 Cr2 C35 O5 35(7) . . . . ? C19 Cr2 C35 O5 41(7) . . . . ? C34 Cr2 C36 O6 -6(5) . . . . ? C35 Cr2 C36 O6 -96(5) . . . . ? C24 Cr2 C36 O6 179(100) . . . . ? C20 Cr2 C36 O6 77(5) . . . . ? C22 Cr2 C36 O6 122(5) . . . . ? C23 Cr2 C36 O6 157(5) . . . . ? C21 Cr2 C36 O6 90(5) . . . . ? C19 Cr2 C36 O6 158(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.782 _refine_diff_density_min -0.574 _refine_diff_density_rms 0.077 _database_code_depnum_ccdc_archive 'CCDC 944103'