data_hfj_5111_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point '231-235' _chemical_formula_moiety 'C32 H31 N O' _chemical_formula_sum 'C32 H31 N O' _chemical_formula_weight 445.58 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' 'N' 'N' 0.0061 0.0033 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 11.173(8) _cell_length_b 25.204(19) _cell_length_c 9.160(7) _cell_angle_alpha 90.00 _cell_angle_beta 102.144(13) _cell_angle_gamma 90.00 _cell_volume 2522(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 304 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 16.45 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 APEX CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13701 _diffrn_reflns_av_R_equivalents 0.2686 _diffrn_reflns_av_sigmaI/netI 0.4174 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 26.74 _reflns_number_total 5273 _reflns_number_gt 1256 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'SAINT (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008), Olex2 (Dolomanov & Puschmann, 2009) ; _computing_molecular_graphics 'X-SEED (Barbour, 2001)' _computing_publication_material ; SHELXL-97 (Sheldrick, 2008), enCIFer (Allen et al., 2004), ; _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^)+(0.1000P)^2^+0.0000P] 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 5273 _refine_ls_number_parameters 310 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.3569 _refine_ls_R_factor_gt 0.0914 _refine_ls_wR_factor_ref 0.2941 _refine_ls_wR_factor_gt 0.1750 _refine_ls_goodness_of_fit_ref 0.860 _refine_ls_restrained_S_all 0.860 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean <0.001 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 C1A C 0.4394(7) 0.1874(3) 0.8319(8) 0.0382(18) Uani 1 1 d . . . C2A C 0.5104(7) 0.2246(3) 0.7757(8) 0.048(2) Uani 1 1 d . . . H2A H 0.4755 0.2450 0.6929 0.058 Uiso 1 1 calc R . . C3A C 0.6342(7) 0.2315(3) 0.8434(9) 0.053(2) Uani 1 1 d . . . H3A H 0.6802 0.2569 0.8060 0.063 Uiso 1 1 calc R . . C4A C 0.6892(6) 0.2010(3) 0.9652(8) 0.0414(19) Uani 1 1 d . . . C5A C 0.6155(7) 0.1630(3) 1.0150(8) 0.0435(19) Uani 1 1 d . . . H5A H 0.6509 0.1420 1.0961 0.052 Uiso 1 1 calc R . . C6A C 0.4933(7) 0.1548(3) 0.9513(8) 0.0409(19) Uani 1 1 d . . . C7A C 0.3051(6) 0.1821(2) 0.7564(7) 0.0380(18) Uani 1 1 d . . . H7A H 0.2979 0.1881 0.6492 0.046 Uiso 1 1 calc R . . C8A C 0.2534(6) 0.1264(3) 0.7770(7) 0.0355(18) Uani 1 1 d . . . H8A H 0.3006 0.1016 0.7288 0.043 Uiso 1 1 calc R . . C9A C 0.1216(7) 0.1203(3) 0.6962(8) 0.0428(19) Uani 1 1 d . . . C10A C 0.0253(7) 0.1446(3) 0.7469(9) 0.052(2) Uani 1 1 d . . . H10A H 0.0412 0.1639 0.8355 0.062 Uiso 1 1 calc R . . C11A C -0.0948(8) 0.1400(3) 0.6646(10) 0.064(2) Uani 1 1 d . . . H11A H -0.1583 0.1561 0.6996 0.076 Uiso 1 1 calc R . . C12A C -0.1203(8) 0.1120(4) 0.5319(11) 0.070(3) Uani 1 1 d . . . H12A H -0.2002 0.1099 0.4768 0.084 Uiso 1 1 calc R . . C13A C -0.0264(8) 0.0873(3) 0.4818(9) 0.066(3) Uani 1 1 d . . . H13A H -0.0437 0.0676 0.3939 0.080 Uiso 1 1 calc R . . C14A C 0.0940(7) 0.0912(3) 0.5613(8) 0.051(2) Uani 1 1 d . . . H14A H 0.1565 0.0747 0.5255 0.061 Uiso 1 1 calc R . . C15A C 0.8214(6) 0.2075(3) 1.0373(9) 0.066(3) Uani 1 1 d . . . H15A H 0.8657 0.2195 0.9644 0.099 Uiso 1 1 calc R . . H15B H 0.8540 0.1740 1.0773 0.099 Uiso 1 1 calc R . . H15C H 0.8294 0.2330 1.1165 0.099 Uiso 1 1 calc R . . C16A C 0.1817(6) 0.2658(3) 0.7325(8) 0.0410(19) Uani 1 1 d . . . C17A C 0.1179(6) 0.3051(3) 0.8126(7) 0.051(2) Uani 1 1 d . . . H17A H 0.1760 0.3308 0.8621 0.076 Uiso 1 1 calc R . . H17B H 0.0822 0.2869 0.8851 0.076 Uiso 1 1 calc R . . H17C H 0.0548 0.3227 0.7420 0.076 Uiso 1 1 calc R . . C1B C 0.4597(6) 0.1001(3) 1.1721(8) 0.0393(19) Uani 1 1 d . . . C2B C 0.4377(6) 0.1389(3) 1.2715(8) 0.0437(19) Uani 1 1 d . . . H2B H 0.3964 0.1697 1.2344 0.052 Uiso 1 1 calc R . . C3B C 0.4760(7) 0.1327(3) 1.4246(8) 0.046(2) Uani 1 1 d . . . H3B H 0.4594 0.1590 1.4885 0.055 Uiso 1 1 calc R . . C4B C 0.5393(6) 0.0872(3) 1.4835(7) 0.0403(19) Uani 1 1 d . . . C5B C 0.5605(6) 0.0482(3) 1.3847(8) 0.0435(19) Uani 1 1 d . . . H5B H 0.6016 0.0174 1.4220 0.052 Uiso 1 1 calc R . . C6B C 0.5213(6) 0.0544(3) 1.2315(8) 0.0428(19) Uani 1 1 d . . . H6B H 0.5364 0.0276 1.1678 0.051 Uiso 1 1 calc R . . C7B C 0.4227(6) 0.1088(3) 1.0028(7) 0.0385(18) Uani 1 1 d . . . H7B H 0.4491 0.0768 0.9573 0.046 Uiso 1 1 calc R . . C8B C 0.2832(6) 0.1117(3) 0.9460(7) 0.0381(18) Uani 1 1 d . . . H8B H 0.2509 0.1397 1.0013 0.046 Uiso 1 1 calc R . . C9B C 0.2283(6) 0.0586(3) 0.9796(8) 0.0377(18) Uani 1 1 d . . . C10B C 0.2299(7) 0.0143(3) 0.8888(8) 0.048(2) Uani 1 1 d . . . H10B H 0.2586 0.0176 0.8010 0.058 Uiso 1 1 calc R . . C11B C 0.1895(7) -0.0344(3) 0.9276(9) 0.056(2) Uani 1 1 d . . . H11B H 0.1928 -0.0637 0.8668 0.068 Uiso 1 1 calc R . . C12B C 0.1445(7) -0.0399(3) 1.0548(11) 0.061(3) Uani 1 1 d . . . H12B H 0.1176 -0.0729 1.0798 0.073 Uiso 1 1 calc R . . C13B C 0.1387(7) 0.0035(3) 1.1468(9) 0.057(2) Uani 1 1 d . . . H13B H 0.1079 0.0000 1.2331 0.068 Uiso 1 1 calc R . . C14B C 0.1809(6) 0.0526(3) 1.1057(8) 0.049(2) Uani 1 1 d . . . H14B H 0.1766 0.0821 1.1656 0.058 Uiso 1 1 calc R . . C15B C 0.5855(6) 0.0807(3) 1.6507(7) 0.053(2) Uani 1 1 d . . . H15D H 0.5199 0.0686 1.6951 0.079 Uiso 1 1 calc R . . H15E H 0.6152 0.1142 1.6937 0.079 Uiso 1 1 calc R . . H15F H 0.6508 0.0552 1.6690 0.079 Uiso 1 1 calc R . . N7A N 0.2368(5) 0.2244(2) 0.8137(6) 0.0392(15) Uani 1 1 d . . . H7A1 H 0.2315 0.2227 0.9059 0.047 Uiso 1 1 calc R . . O16A O 0.1851(5) 0.27182(18) 0.5978(5) 0.0559(15) 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 C1A 0.042(5) 0.043(4) 0.031(4) -0.001(4) 0.012(4) -0.005(4) C2A 0.049(6) 0.058(5) 0.041(5) -0.006(4) 0.019(4) 0.005(5) C3A 0.060(6) 0.046(5) 0.059(6) -0.005(4) 0.026(5) -0.015(5) C4A 0.034(5) 0.053(5) 0.040(5) -0.011(4) 0.014(4) -0.004(4) C5A 0.038(5) 0.057(5) 0.036(5) -0.004(4) 0.011(4) 0.001(4) C6A 0.039(5) 0.049(5) 0.034(5) -0.008(4) 0.006(4) -0.001(4) C7A 0.048(5) 0.044(4) 0.027(4) 0.002(3) 0.020(4) 0.000(4) C8A 0.038(5) 0.047(4) 0.025(4) 0.000(3) 0.015(3) 0.000(4) C9A 0.035(5) 0.053(5) 0.039(5) 0.013(4) 0.005(4) -0.008(4) C10A 0.042(6) 0.058(5) 0.054(5) 0.008(4) 0.006(5) -0.004(5) C11A 0.061(7) 0.074(6) 0.059(6) 0.022(5) 0.018(5) -0.012(5) C12A 0.048(6) 0.108(8) 0.053(6) 0.015(6) 0.007(5) -0.014(6) C13A 0.057(6) 0.092(7) 0.041(5) 0.000(5) -0.011(5) -0.029(6) C14A 0.055(6) 0.067(5) 0.031(5) -0.001(4) 0.008(4) 0.002(5) C15A 0.047(6) 0.078(6) 0.074(7) -0.012(5) 0.012(5) -0.008(5) C16A 0.043(5) 0.053(5) 0.027(4) 0.000(4) 0.007(4) -0.007(4) C17A 0.059(6) 0.068(5) 0.027(4) 0.005(4) 0.013(4) 0.014(5) C1B 0.025(4) 0.051(5) 0.042(5) -0.005(4) 0.007(4) -0.010(4) C2B 0.044(5) 0.045(4) 0.042(5) -0.002(4) 0.007(4) 0.008(4) C3B 0.052(5) 0.053(5) 0.031(5) -0.009(4) 0.009(4) 0.002(4) C4B 0.033(5) 0.062(5) 0.028(4) 0.002(4) 0.010(3) -0.010(4) C5B 0.045(5) 0.051(5) 0.033(5) -0.005(4) 0.006(4) 0.007(4) C6B 0.051(5) 0.039(4) 0.038(5) -0.005(4) 0.009(4) 0.000(4) C7B 0.045(5) 0.045(4) 0.026(4) -0.007(3) 0.009(4) -0.001(4) C8B 0.041(5) 0.046(4) 0.028(4) 0.000(3) 0.010(3) 0.001(4) C9B 0.024(4) 0.050(5) 0.037(5) 0.011(4) 0.002(4) -0.001(4) C10B 0.053(6) 0.043(5) 0.048(5) -0.001(4) 0.009(4) -0.006(4) C11B 0.048(6) 0.055(5) 0.057(6) 0.006(4) -0.011(5) 0.004(5) C12B 0.044(6) 0.050(5) 0.079(7) 0.022(5) -0.010(5) -0.009(5) C13B 0.037(5) 0.085(7) 0.047(6) 0.029(5) 0.004(4) -0.004(5) C14B 0.046(5) 0.061(5) 0.038(5) 0.011(4) 0.008(4) -0.007(4) C15B 0.044(5) 0.077(6) 0.037(5) 0.000(4) 0.008(4) -0.003(5) N7A 0.049(4) 0.048(4) 0.024(3) 0.003(3) 0.014(3) 0.007(3) O16A 0.076(4) 0.066(4) 0.030(3) 0.007(3) 0.018(3) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A C2A 1.396(9) . ? C1A C6A 1.399(9) . ? C1A C7A 1.521(9) . ? C2A C3A 1.403(10) . ? C2A H2A 0.9300 . ? C3A C4A 1.388(9) . ? C3A H3A 0.9300 . ? C4A C5A 1.401(9) . ? C4A C15A 1.494(9) . ? C5A C6A 1.383(9) . ? C5A H5A 0.9300 . ? C6A C7B 1.531(9) . ? C7A N7A 1.470(8) . ? C7A C8A 1.545(8) . ? C7A H7A 0.9800 . ? C8A C9A 1.511(9) . ? C8A C8B 1.557(8) . ? C8A H8A 0.9800 . ? C9A C10A 1.401(9) . ? C9A C14A 1.413(9) . ? C10A C11A 1.399(10) . ? C10A H10A 0.9300 . ? C11A C12A 1.383(11) . ? C11A H11A 0.9300 . ? C12A C13A 1.380(11) . ? C12A H12A 0.9300 . ? C13A C14A 1.392(10) . ? C13A H13A 0.9300 . ? C14A H14A 0.9300 . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C15A H15C 0.9600 . ? C16A O16A 1.251(7) . ? C16A N7A 1.351(8) . ? C16A C17A 1.500(9) . ? C17A H17A 0.9600 . ? C17A H17B 0.9600 . ? C17A H17C 0.9600 . ? C1B C6B 1.393(9) . ? C1B C2B 1.394(9) . ? C1B C7B 1.535(9) . ? C2B C3B 1.386(9) . ? C2B H2B 0.9300 . ? C3B C4B 1.394(9) . ? C3B H3B 0.9300 . ? C4B C5B 1.390(9) . ? C4B C15B 1.519(9) . ? C5B C6B 1.388(9) . ? C5B H5B 0.9300 . ? C6B H6B 0.9300 . ? C7B C8B 1.537(9) . ? C7B H7B 0.9800 . ? C8B C9B 1.531(9) . ? C8B H8B 0.9800 . ? C9B C14B 1.377(9) . ? C9B C10B 1.395(9) . ? C10B C11B 1.379(9) . ? C10B H10B 0.9300 . ? C11B C12B 1.370(10) . ? C11B H11B 0.9300 . ? C12B C13B 1.390(11) . ? C12B H12B 0.9300 . ? C13B C14B 1.405(9) . ? C13B H13B 0.9300 . ? C14B H14B 0.9300 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? N7A H7A1 0.8600 . ? 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 C2A C1A C6A 120.0(7) . . ? C2A C1A C7A 118.3(7) . . ? C6A C1A C7A 121.7(6) . . ? C1A C2A C3A 120.3(7) . . ? C1A C2A H2A 119.8 . . ? C3A C2A H2A 119.8 . . ? C4A C3A C2A 121.0(7) . . ? C4A C3A H3A 119.5 . . ? C2A C3A H3A 119.5 . . ? C3A C4A C5A 116.7(7) . . ? C3A C4A C15A 121.6(7) . . ? C5A C4A C15A 121.6(7) . . ? C6A C5A C4A 124.1(7) . . ? C6A C5A H5A 117.9 . . ? C4A C5A H5A 117.9 . . ? C5A C6A C1A 117.8(7) . . ? C5A C6A C7B 120.7(7) . . ? C1A C6A C7B 121.4(6) . . ? N7A C7A C1A 108.1(5) . . ? N7A C7A C8A 112.4(5) . . ? C1A C7A C8A 112.4(6) . . ? N7A C7A H7A 107.9 . . ? C1A C7A H7A 107.9 . . ? C8A C7A H7A 107.9 . . ? C9A C8A C7A 112.6(6) . . ? C9A C8A C8B 116.5(5) . . ? C7A C8A C8B 109.2(5) . . ? C9A C8A H8A 105.9 . . ? C7A C8A H8A 105.9 . . ? C8B C8A H8A 105.9 . . ? C10A C9A C14A 118.4(7) . . ? C10A C9A C8A 122.0(7) . . ? C14A C9A C8A 119.5(7) . . ? C11A C10A C9A 120.1(8) . . ? C11A C10A H10A 119.9 . . ? C9A C10A H10A 119.9 . . ? C12A C11A C10A 120.9(9) . . ? C12A C11A H11A 119.6 . . ? C10A C11A H11A 119.6 . . ? C13A C12A C11A 119.5(9) . . ? C13A C12A H12A 120.3 . . ? C11A C12A H12A 120.3 . . ? C12A C13A C14A 120.8(8) . . ? C12A C13A H13A 119.6 . . ? C14A C13A H13A 119.6 . . ? C13A C14A C9A 120.3(8) . . ? C13A C14A H14A 119.9 . . ? C9A C14A H14A 119.9 . . ? C4A C15A H15A 109.5 . . ? C4A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C4A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? O16A C16A N7A 122.2(7) . . ? O16A C16A C17A 121.2(7) . . ? N7A C16A C17A 116.6(6) . . ? C16A C17A H17A 109.5 . . ? C16A C17A H17B 109.5 . . ? H17A C17A H17B 109.5 . . ? C16A C17A H17C 109.5 . . ? H17A C17A H17C 109.5 . . ? H17B C17A H17C 109.5 . . ? C6B C1B C2B 117.8(7) . . ? C6B C1B C7B 121.2(6) . . ? C2B C1B C7B 120.9(6) . . ? C3B C2B C1B 121.4(7) . . ? C3B C2B H2B 119.3 . . ? C1B C2B H2B 119.3 . . ? C2B C3B C4B 120.6(6) . . ? C2B C3B H3B 119.7 . . ? C4B C3B H3B 119.7 . . ? C5B C4B C3B 118.1(6) . . ? C5B C4B C15B 120.8(7) . . ? C3B C4B C15B 121.1(6) . . ? C6B C5B C4B 121.2(7) . . ? C6B C5B H5B 119.4 . . ? C4B C5B H5B 119.4 . . ? C5B C6B C1B 120.8(7) . . ? C5B C6B H6B 119.6 . . ? C1B C6B H6B 119.6 . . ? C6A C7B C1B 111.9(5) . . ? C6A C7B C8B 114.2(6) . . ? C1B C7B C8B 112.8(6) . . ? C6A C7B H7B 105.7 . . ? C1B C7B H7B 105.7 . . ? C8B C7B H7B 105.7 . . ? C9B C8B C7B 108.1(5) . . ? C9B C8B C8A 113.3(6) . . ? C7B C8B C8A 109.7(5) . . ? C9B C8B H8B 108.5 . . ? C7B C8B H8B 108.5 . . ? C8A C8B H8B 108.5 . . ? C14B C9B C10B 117.9(7) . . ? C14B C9B C8B 120.4(7) . . ? C10B C9B C8B 121.6(7) . . ? C11B C10B C9B 120.8(8) . . ? C11B C10B H10B 119.6 . . ? C9B C10B H10B 119.6 . . ? C12B C11B C10B 120.5(8) . . ? C12B C11B H11B 119.7 . . ? C10B C11B H11B 119.7 . . ? C11B C12B C13B 120.5(8) . . ? C11B C12B H12B 119.7 . . ? C13B C12B H12B 119.7 . . ? C12B C13B C14B 118.0(8) . . ? C12B C13B H13B 121.0 . . ? C14B C13B H13B 121.0 . . ? C9B C14B C13B 122.1(8) . . ? C9B C14B H14B 119.0 . . ? C13B C14B H14B 119.0 . . ? C4B C15B H15D 109.5 . . ? C4B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C4B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C16A N7A C7A 125.0(6) . . ? C16A N7A H7A1 117.5 . . ? C7A N7A H7A1 117.5 . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.253 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.063