data_b17kas _audit_creation_method SHELXL-97 _audit_update_record ; ? ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H26 B N O4' _chemical_formula_sum 'C17 H26 B N O4' _chemical_formula_structural ? _chemical_formula_weight 319.20 _chemical_absolute_configuration syn _chemical_formula_iupac ? _chemical_formula_analytical ? _chemical_compound_source ? 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1) ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.217(3) _cell_length_b 10.952(4) _cell_length_c 10.924(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.419(6) _cell_angle_gamma 90.00 _cell_volume 861.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 935 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 25.59 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.84 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.230 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 344 _exptl_crystal_id b17kas _exptl_crystal_preparation ; The data crystal was mounted using oil (Parantone-N, Exxon) to a 0.3 mm cryo-loop (Hampton Research) with the (0 1 0) scattering planes roughly normal to the spindle axis. ; _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_correction_T_min 0.9377 _exptl_absorpt_correction_T_max 0.9799 _exptl_absorpt_process_details 'SHELXTL/XPREP V2005/2 (Bruker, 2005)' _exptl_special_details ; One distinct cell was identified using SMART (Bruker, 2004). Five frame series were integrated and filtered for statistical outliers using SAINT (Bruker, 2005) then corrected for absorption by integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using SAINT/SADABS (Bruker, 2005) to sort, merge, and scale the combined data. A series of identical frames was collected twice during the experiment to monitor decay. No decay correction was applied. ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_wavelength_id b17kas _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_device 'Siemens Platform/CCD' _diffrn_measurement_method 'profile data from \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9204 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_sigmaI/netI 0.0178 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 25.63 _reflns_number_total 1720 _reflns_number_gt 1608 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART V5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT V7.23A (Bruker, 2005)' _computing_data_reduction ; SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 (Bruker, 2005 & 2007) ; _computing_structure_solution 'SHELXTL V6.12 (Bruker, 2005)' _computing_structure_refinement 'SHELXTL V6.12 (Bruker, 2005)' _computing_molecular_graphics ; SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) ; _computing_publication_material 'XCIF V6.12 (Bruker, 2005)' _refine_special_details ; Structure was phased by direct methods (Sheldrick,2008). Systematic conditions suggested the ambiguous space group. The space group choice was confirmed by successful convergence of the full-matrix least-squares refinement on F^2^. The final difference Fourier map had no significant features. A final analysis of variance between observed and calculated structure factors showed little ependence on amplitude or resolution. The aboslute structure was fixed to the known synthetic configuration. The acicular parent crystals were extremely difficult to cut without causing splintering parallel to the a-axis or c-axis. The data crystal was much longer than ideal; however, shorter crystals were too small in the [0 0 1] and [1 0 0] directions to obtain data with high enough resolution. ; _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^)+(0.0568P)^2^+0.0663P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; The absolute strcuture was known synthetically. ; _refine_ls_abs_structure_Flack 0(10) _refine_ls_number_reflns 1720 _refine_ls_number_parameters 212 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0323 _refine_ls_wR_factor_ref 0.0836 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _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 N1 N 0.3823(2) -0.01772(14) 0.59295(14) 0.0280(3) Uani 1 1 d . . . B1 B 0.4045(3) 0.1322(2) 0.5723(2) 0.0308(4) Uani 1 1 d . . . O1 O 0.60263(17) 0.15302(12) 0.60632(13) 0.0366(3) Uani 1 1 d . . . O2 O 0.86881(19) 0.04845(17) 0.60816(18) 0.0550(4) Uani 1 1 d . . . O3 O 0.2719(2) 0.02560(16) 0.27574(13) 0.0495(4) Uani 1 1 d . . . O4 O 0.37832(19) 0.13860(13) 0.43586(12) 0.0373(3) Uani 1 1 d . . . C1 C 0.7014(3) 0.0516(2) 0.6012(2) 0.0371(4) Uani 1 1 d . . . C2 C 0.5786(3) -0.05972(19) 0.5838(2) 0.0354(4) Uani 1 1 d . . . H2A H 0.5945 -0.0970 0.5025 0.043 Uiso 1 1 calc R . . H2B H 0.6112 -0.1212 0.6479 0.043 Uiso 1 1 calc R . . C3 C 0.2637(2) -0.05381(18) 0.48144(17) 0.0327(4) Uani 1 1 d . . . H3A H 0.1306 -0.0516 0.4987 0.039 Uiso 1 1 calc R . . H3B H 0.2952 -0.1373 0.4548 0.039 Uiso 1 1 calc R . . C4 C 0.3050(3) 0.0388(2) 0.38369(18) 0.0357(4) Uani 1 1 d . . . C5 C 0.2693(3) 0.21874(18) 0.63874(18) 0.0321(4) Uani 1 1 d . . . H5 H 0.1396 0.2051 0.6256 0.038 Uiso 1 1 calc R . . C6 C 0.3249(3) 0.30970(18) 0.71197(19) 0.0367(4) Uani 1 1 d . . . H6 H 0.4545 0.3164 0.7317 0.044 Uiso 1 1 calc R . . C7 C 0.2028(4) 0.4026(3) 0.7663(3) 0.0600(7) Uani 1 1 d . . . H7A H 0.2219 0.4011 0.8558 0.090 Uiso 1 1 calc R . . H7B H 0.0727 0.3840 0.7428 0.090 Uiso 1 1 calc R . . H7C H 0.2335 0.4839 0.7358 0.090 Uiso 1 1 calc R . . C8 C 0.2957(2) -0.05721(17) 0.71125(17) 0.0289(4) Uani 1 1 d . . . H8 H 0.1701 -0.0184 0.7095 0.035 Uiso 1 1 calc R . . C9 C 0.2624(3) -0.19796(18) 0.71566(18) 0.0326(4) Uani 1 1 d . . . H9 H 0.3535 -0.2374 0.6627 0.039 Uiso 1 1 calc R . . C10 C 0.3013(3) -0.24582(18) 0.84642(19) 0.0381(5) Uani 1 1 d . . . H10 H 0.2689 -0.3338 0.8571 0.046 Uiso 1 1 calc R . . C11 C 0.2342(3) -0.1602(2) 0.94999(19) 0.0408(5) Uani 1 1 d . . . C12 C 0.4211(3) -0.0920(2) 0.9342(2) 0.0418(5) Uani 1 1 d . . . H12 H 0.4818 -0.0577 1.0114 0.050 Uiso 1 1 calc R . . C13 C 0.4065(3) -0.00406(19) 0.82522(18) 0.0365(4) Uani 1 1 d . . . H13A H 0.5331 0.0173 0.8022 0.044 Uiso 1 1 calc R . . H13B H 0.3455 0.0721 0.8506 0.044 Uiso 1 1 calc R . . C14 C 0.5029(3) -0.2131(2) 0.8914(2) 0.0453(5) Uani 1 1 d . . . H14A H 0.5555 -0.2656 0.9586 0.054 Uiso 1 1 calc R . . H14B H 0.5896 -0.2046 0.8250 0.054 Uiso 1 1 calc R . . C15 C 0.0664(3) -0.2366(2) 0.6666(2) 0.0432(5) Uani 1 1 d . . . H15A H 0.0549 -0.3256 0.6714 0.065 Uiso 1 1 calc R . . H15B H 0.0461 -0.2104 0.5810 0.065 Uiso 1 1 calc R . . H15C H -0.0263 -0.1983 0.7161 0.065 Uiso 1 1 calc R . . C16 C 0.0538(3) -0.0870(2) 0.9357(2) 0.0497(6) Uani 1 1 d . . . H16A H -0.0522 -0.1429 0.9348 0.075 Uiso 1 1 calc R . . H16B H 0.0506 -0.0411 0.8586 0.075 Uiso 1 1 calc R . . H16C H 0.0476 -0.0301 1.0045 0.075 Uiso 1 1 calc R . . C17 C 0.2325(4) -0.2300(2) 1.0718(2) 0.0576(6) Uani 1 1 d . . . H17A H 0.1256 -0.2853 1.0696 0.086 Uiso 1 1 calc R . . H17B H 0.2237 -0.1719 1.1394 0.086 Uiso 1 1 calc R . . H17C H 0.3472 -0.2775 1.0842 0.086 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 N1 0.0234(7) 0.0236(8) 0.0370(8) -0.0019(6) 0.0023(6) 0.0003(6) B1 0.0273(9) 0.0239(10) 0.0415(11) 0.0003(9) 0.0040(8) -0.0018(8) O1 0.0256(7) 0.0281(8) 0.0566(8) -0.0020(6) 0.0064(6) -0.0029(5) O2 0.0230(7) 0.0464(9) 0.0959(13) 0.0003(10) 0.0055(7) 0.0001(7) O3 0.0637(10) 0.0471(10) 0.0376(8) -0.0016(7) 0.0014(7) 0.0021(8) O4 0.0405(7) 0.0298(7) 0.0420(7) 0.0020(6) 0.0075(6) -0.0009(6) C1 0.0270(9) 0.0339(10) 0.0509(11) 0.0006(9) 0.0058(8) 0.0002(8) C2 0.0260(9) 0.0282(10) 0.0526(12) -0.0010(9) 0.0067(8) 0.0030(8) C3 0.0301(9) 0.0291(10) 0.0389(10) -0.0043(8) 0.0007(7) -0.0015(8) C4 0.0320(9) 0.0321(10) 0.0434(11) -0.0006(9) 0.0044(8) 0.0036(8) C5 0.0283(9) 0.0272(9) 0.0410(10) 0.0023(8) 0.0051(7) 0.0014(7) C6 0.0384(10) 0.0307(11) 0.0414(10) -0.0004(8) 0.0059(8) 0.0025(8) C7 0.0695(17) 0.0475(14) 0.0640(16) -0.0160(12) 0.0129(13) 0.0118(13) C8 0.0265(8) 0.0241(9) 0.0363(9) -0.0010(8) 0.0031(7) -0.0011(7) C9 0.0337(9) 0.0243(9) 0.0397(10) -0.0032(8) 0.0023(8) -0.0031(7) C10 0.0449(11) 0.0232(10) 0.0456(11) 0.0022(8) -0.0012(9) 0.0006(8) C11 0.0510(12) 0.0327(10) 0.0387(11) 0.0024(9) 0.0022(9) -0.0021(9) C12 0.0464(12) 0.0341(11) 0.0433(11) 0.0001(9) -0.0101(9) -0.0015(9) C13 0.0399(10) 0.0288(9) 0.0403(10) -0.0026(8) -0.0021(8) -0.0032(8) C14 0.0449(12) 0.0376(11) 0.0519(12) 0.0050(10) -0.0097(10) 0.0049(10) C15 0.0436(12) 0.0364(11) 0.0487(12) 0.0031(9) -0.0043(9) -0.0132(9) C16 0.0518(13) 0.0502(14) 0.0484(12) 0.0039(10) 0.0137(10) 0.0032(11) C17 0.0793(17) 0.0479(15) 0.0454(12) 0.0084(11) 0.0022(11) -0.0060(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 N1 C2 1.499(2) . ? N1 C3 1.499(2) . ? N1 C8 1.531(2) . ? N1 B1 1.667(3) . ? B1 O1 1.474(2) . ? B1 O4 1.493(3) . ? B1 C5 1.568(3) . ? O1 C1 1.322(3) . ? O2 C1 1.206(2) . ? O3 C4 1.198(3) . ? O4 C4 1.328(3) . ? C1 C2 1.513(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.515(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C5 C6 1.325(3) . ? C5 H5 0.9500 . ? C6 C7 1.492(3) . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C13 1.552(3) . ? C8 C9 1.561(3) . ? C8 H8 1.0000 . ? C9 C10 1.532(3) . ? C9 C15 1.541(3) . ? C9 H9 1.0000 . ? C10 C14 1.549(3) . ? C10 C11 1.569(3) . ? C10 H10 1.0000 . ? C11 C16 1.529(3) . ? C11 C17 1.536(3) . ? C11 C12 1.560(3) . ? C12 C13 1.530(3) . ? C12 C14 1.536(3) . ? C12 H12 1.0000 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? 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 C2 N1 C3 111.17(15) . . ? C2 N1 C8 113.88(14) . . ? C3 N1 C8 111.66(14) . . ? C2 N1 B1 101.22(14) . . ? C3 N1 B1 101.81(14) . . ? C8 N1 B1 116.09(14) . . ? O1 B1 O4 107.90(15) . . ? O1 B1 C5 114.28(17) . . ? O4 B1 C5 112.87(16) . . ? O1 B1 N1 102.57(15) . . ? O4 B1 N1 99.99(15) . . ? C5 B1 N1 117.73(16) . . ? C1 O1 B1 112.16(16) . . ? C4 O4 B1 114.42(16) . . ? O2 C1 O1 124.2(2) . . ? O2 C1 C2 124.2(2) . . ? O1 C1 C2 111.65(16) . . ? N1 C2 C1 107.06(16) . . ? N1 C2 H2A 110.3 . . ? C1 C2 H2A 110.3 . . ? N1 C2 H2B 110.3 . . ? C1 C2 H2B 110.3 . . ? H2A C2 H2B 108.6 . . ? N1 C3 C4 105.62(16) . . ? N1 C3 H3A 110.6 . . ? C4 C3 H3A 110.6 . . ? N1 C3 H3B 110.6 . . ? C4 C3 H3B 110.6 . . ? H3A C3 H3B 108.7 . . ? O3 C4 O4 124.9(2) . . ? O3 C4 C3 125.2(2) . . ? O4 C4 C3 109.80(16) . . ? C6 C5 B1 124.00(18) . . ? C6 C5 H5 118.0 . . ? B1 C5 H5 118.0 . . ? C5 C6 C7 126.0(2) . . ? C5 C6 H6 117.0 . . ? C7 C6 H6 117.0 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C13 110.75(15) . . ? N1 C8 C9 112.10(15) . . ? C13 C8 C9 114.73(16) . . ? N1 C8 H8 106.2 . . ? C13 C8 H8 106.2 . . ? C9 C8 H8 106.2 . . ? C10 C9 C15 110.11(16) . . ? C10 C9 C8 110.28(16) . . ? C15 C9 C8 113.57(17) . . ? C10 C9 H9 107.5 . . ? C15 C9 H9 107.5 . . ? C8 C9 H9 107.5 . . ? C9 C10 C14 109.46(17) . . ? C9 C10 C11 114.88(17) . . ? C14 C10 C11 87.56(16) . . ? C9 C10 H10 114.0 . . ? C14 C10 H10 114.0 . . ? C11 C10 H10 114.0 . . ? C16 C11 C17 107.40(19) . . ? C16 C11 C12 118.3(2) . . ? C17 C11 C12 112.69(19) . . ? C16 C11 C10 122.52(19) . . ? C17 C11 C10 110.23(19) . . ? C12 C11 C10 84.26(16) . . ? C13 C12 C14 108.48(17) . . ? C13 C12 C11 111.54(16) . . ? C14 C12 C11 88.35(17) . . ? C13 C12 H12 115.1 . . ? C14 C12 H12 115.1 . . ? C11 C12 H12 115.1 . . ? C12 C13 C8 113.34(16) . . ? C12 C13 H13A 108.9 . . ? C8 C13 H13A 108.9 . . ? C12 C13 H13B 108.9 . . ? C8 C13 H13B 108.9 . . ? H13A C13 H13B 107.7 . . ? C12 C14 C10 85.74(16) . . ? C12 C14 H14A 114.4 . . ? C10 C14 H14A 114.4 . . ? C12 C14 H14B 114.4 . . ? C10 C14 H14B 114.4 . . ? H14A C14 H14B 111.5 . . ? C9 C15 H15A 109.5 . . ? C9 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C9 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C11 C17 H17A 109.5 . . ? C11 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C11 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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 C2 N1 B1 O1 -22.37(19) . . . . ? C3 N1 B1 O1 -137.05(15) . . . . ? C8 N1 B1 O1 101.46(16) . . . . ? C2 N1 B1 O4 88.67(15) . . . . ? C3 N1 B1 O4 -26.02(16) . . . . ? C8 N1 B1 O4 -147.50(13) . . . . ? C2 N1 B1 C5 -148.75(17) . . . . ? C3 N1 B1 C5 96.56(19) . . . . ? C8 N1 B1 C5 -24.9(2) . . . . ? O4 B1 O1 C1 -84.6(2) . . . . ? C5 B1 O1 C1 148.97(18) . . . . ? N1 B1 O1 C1 20.4(2) . . . . ? O1 B1 O4 C4 122.38(17) . . . . ? C5 B1 O4 C4 -110.38(19) . . . . ? N1 B1 O4 C4 15.57(19) . . . . ? B1 O1 C1 O2 169.2(2) . . . . ? B1 O1 C1 C2 -10.0(2) . . . . ? C3 N1 C2 C1 124.92(18) . . . . ? C8 N1 C2 C1 -107.90(18) . . . . ? B1 N1 C2 C1 17.43(19) . . . . ? O2 C1 C2 N1 174.3(2) . . . . ? O1 C1 C2 N1 -6.5(2) . . . . ? C2 N1 C3 C4 -79.38(19) . . . . ? C8 N1 C3 C4 152.23(14) . . . . ? B1 N1 C3 C4 27.73(17) . . . . ? B1 O4 C4 O3 179.54(19) . . . . ? B1 O4 C4 C3 1.5(2) . . . . ? N1 C3 C4 O3 161.71(19) . . . . ? N1 C3 C4 O4 -20.2(2) . . . . ? O1 B1 C5 C6 5.1(3) . . . . ? O4 B1 C5 C6 -118.6(2) . . . . ? N1 B1 C5 C6 125.6(2) . . . . ? B1 C5 C6 C7 172.9(2) . . . . ? C2 N1 C8 C13 60.7(2) . . . . ? C3 N1 C8 C13 -172.39(15) . . . . ? B1 N1 C8 C13 -56.31(19) . . . . ? C2 N1 C8 C9 -68.86(19) . . . . ? C3 N1 C8 C9 58.07(19) . . . . ? B1 N1 C8 C9 174.15(15) . . . . ? N1 C8 C9 C10 142.77(15) . . . . ? C13 C8 C9 C10 15.3(2) . . . . ? N1 C8 C9 C15 -93.10(19) . . . . ? C13 C8 C9 C15 139.46(18) . . . . ? C15 C9 C10 C14 176.54(17) . . . . ? C8 C9 C10 C14 -57.4(2) . . . . ? C15 C9 C10 C11 -86.9(2) . . . . ? C8 C9 C10 C11 39.2(2) . . . . ? C9 C10 C11 C16 37.3(3) . . . . ? C14 C10 C11 C16 147.7(2) . . . . ? C9 C10 C11 C17 165.10(18) . . . . ? C14 C10 C11 C17 -84.5(2) . . . . ? C9 C10 C11 C12 -82.80(19) . . . . ? C14 C10 C11 C12 27.55(15) . . . . ? C16 C11 C12 C13 -42.6(3) . . . . ? C17 C11 C12 C13 -169.01(19) . . . . ? C10 C11 C12 C13 81.44(19) . . . . ? C16 C11 C12 C14 -151.83(19) . . . . ? C17 C11 C12 C14 81.8(2) . . . . ? C10 C11 C12 C14 -27.80(14) . . . . ? C14 C12 C13 C8 54.6(2) . . . . ? C11 C12 C13 C8 -41.1(2) . . . . ? N1 C8 C13 C12 -142.52(16) . . . . ? C9 C8 C13 C12 -14.4(2) . . . . ? C13 C12 C14 C10 -84.08(17) . . . . ? C11 C12 C14 C10 28.10(15) . . . . ? C9 C10 C14 C12 87.61(18) . . . . ? C11 C10 C14 C12 -27.95(15) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.63 _diffrn_measured_fraction_theta_full 0.999 _diffrn_standards_number ? _diffrn_standards_decay_% ? _diffrn_standards_interval_time ? _refine_diff_density_max 0.133 _refine_diff_density_min -0.194 _refine_diff_density_rms 0.048 _publ_requested_category O _publ_section_references ; Bruker (2001). SMART. Bruker AXS, Inc., Madison, Wisconsin, USA. Bruker (2005). SAINT, SHELXTL, XCIF, XPREP. Bruker AXS, Inc., Madison, Wisconsin, USA. Bruker (2007). SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. CrystalMaker (1994). CrystalMaker, a crystal and molecular structures program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England (www.crystalmaker.com). Flack, H. D. (1983), Acta Cryst. A39, 876-881. Flack, H. D. (2000), J. Appl. Cryst., 33, 1143-1148. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 ; _publ_section_figure_captions ; Figure 1. SHELXTL (Bruker, 2005) plot showing 35% probability ellipsoids for non-H atoms and circles of arbitrary size for H atoms. ; _publ_section_exptl_prep ; Crystals were grown from evaporation of an acetone solution. ; _publ_section_exptl_refinement ; A structural model of the molecule was developed. Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C bonds with idealized C-H, R--H and H--H distances. Remaining H atoms were included as riding idealized contributors. Methyl H atom U's were assigned as 1.5 times U~eq~ of the carrier atom; remaining H atom U's were assigned as 1.2 times carrier U~eq~. ; _publ_contact_author ; Danielle L. Gray University of Illinois School of Chemical Sciences, Box 59-1 505 South Mathews Avenue Urbana, Illinois 61801 USA ; _publ_contact_author_phone '1 217 244 1708' _publ_contact_author_fax '1 217 244 8068' _publ_contact_author_email dgray@illinois.edu _publ_contact_letter ; Please consider this CIF submission for publication as a structural paper in Acta Crystallographica E. ; _publ_requested_journal 'Acta Crystallographica E' _publ_requested_coeditor_name ? _publ_section_title ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_acknowledgements ; The Materials Chemistry Laboratory at the University of Illinois was supported in part by grants NSF CHE 95-03145 and NSF CHE 03-43032 from the National Science Foundation. ; loop_ _publ_author_name _publ_author_address 'Gray, Danielle L.' ; University of Illinois School of Chemical Sciences, Box 59-1 505 South Mathews Avenue Urbana, Illinois 61801 USA ; 'Fuller, Amy L.' ; University of Illinois School of Chemical Sciences, Box 59-1 505 South Mathews Avenue Urbana, Illinois 61801 USA ; 'Gao, Yi-Gui' ; University of Illinois School of Chemical Sciences, Box 59-1 505 South Mathews Avenue Urbana, Illinois 61801 USA ;