data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H32 N2 O' _chemical_formula_weight 388.54 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 Orthorhombic _symmetry_space_group_name_H-M Pbca 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' '-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 8.7284(17) _cell_length_b 19.229(4) _cell_length_c 27.468(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4610.2(16) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.120 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9919 _exptl_absorpt_correction_T_max 0.9933 _exptl_absorpt_process_details ? _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 P4' _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 41419 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_av_sigmaI/netI 0.0189 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 27.48 _reflns_number_total 5282 _reflns_number_gt 3467 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1167P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0073(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5282 _refine_ls_number_parameters 266 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1920 _refine_ls_wR_factor_gt 0.1716 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.121 _refine_ls_shift/su_max 0.001 _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 C1 C 0.30981(16) 0.06582(6) 0.60040(5) 0.0554(3) Uani 1 1 d . . . C2 C 0.43081(17) 0.06150(8) 0.56831(6) 0.0677(4) Uani 1 1 d . . . H2 H 0.4553 0.0990 0.5484 0.081 Uiso 1 1 calc R . . C3 C 0.51573(19) 0.00058(9) 0.56596(7) 0.0795(5) Uani 1 1 d . . . H3 H 0.5962 -0.0027 0.5439 0.095 Uiso 1 1 calc R . . C4 C 0.4833(2) -0.05451(9) 0.59541(7) 0.0825(5) Uani 1 1 d . . . H4 H 0.5410 -0.0951 0.5934 0.099 Uiso 1 1 calc R . . C5 C 0.3651(2) -0.04951(8) 0.62799(7) 0.0815(5) Uani 1 1 d . . . H5 H 0.3440 -0.0866 0.6486 0.098 Uiso 1 1 calc R . . C6 C 0.27645(18) 0.01008(7) 0.63062(6) 0.0663(4) Uani 1 1 d . . . H6 H 0.1952 0.0127 0.6525 0.080 Uiso 1 1 calc R . . C7 C 0.13452(15) 0.15499(6) 0.56821(5) 0.0545(3) Uani 1 1 d . . . C8 C 0.04965(17) 0.21398(6) 0.57589(5) 0.0628(4) Uani 1 1 d . . . C9 C -0.03142(19) 0.24643(7) 0.53682(6) 0.0717(4) Uani 1 1 d . . . C10 C -0.0175(2) 0.21574(8) 0.48668(6) 0.0775(5) Uani 1 1 d . . . H10A H 0.0718 0.2353 0.4707 0.093 Uiso 1 1 calc R . . H10B H -0.1069 0.2286 0.4678 0.093 Uiso 1 1 calc R . . C11 C -0.00310(17) 0.13644(8) 0.48736(5) 0.0671(4) Uani 1 1 d . . . C12 C 0.13233(17) 0.11783(7) 0.52016(5) 0.0586(3) Uani 1 1 d . . . H12A H 0.1306 0.0681 0.5262 0.070 Uiso 1 1 calc R . . H12B H 0.2265 0.1283 0.5029 0.070 Uiso 1 1 calc R . . C13 C -0.1515(2) 0.10392(9) 0.50639(7) 0.0845(5) Uani 1 1 d . . . H13A H -0.2356 0.1180 0.4861 0.127 Uiso 1 1 calc R . . H13B H -0.1695 0.1192 0.5392 0.127 Uiso 1 1 calc R . . H13C H -0.1426 0.0542 0.5059 0.127 Uiso 1 1 calc R . . C14 C 0.0295(2) 0.10906(10) 0.43616(6) 0.0896(5) Uani 1 1 d . . . H14A H 0.0433 0.0596 0.4374 0.134 Uiso 1 1 calc R . . H14B H 0.1209 0.1305 0.4238 0.134 Uiso 1 1 calc R . . H14C H -0.0552 0.1199 0.4152 0.134 Uiso 1 1 calc R . . C15 C 0.0340(2) 0.24447(7) 0.62607(6) 0.0744(5) Uani 1 1 d . . . H15A H 0.0966 0.2860 0.6284 0.089 Uiso 1 1 calc R . . H15B H -0.0718 0.2579 0.6314 0.089 Uiso 1 1 calc R . . C16 C 0.22961(17) 0.16578(6) 0.65187(5) 0.0595(4) Uani 1 1 d . . . H16 H 0.2544 0.1317 0.6772 0.071 Uiso 1 1 calc R . . C17 C -0.02851(18) 0.14350(8) 0.67745(5) 0.0667(4) Uani 1 1 d . . . C18 C -0.1623(2) 0.12995(11) 0.65248(6) 0.0870(5) Uani 1 1 d . . . H18 H -0.1889 0.1572 0.6258 0.104 Uiso 1 1 calc R . . C19 C -0.2567(2) 0.07632(13) 0.66683(9) 0.1084(7) Uani 1 1 d . . . H19 H -0.3466 0.0678 0.6497 0.130 Uiso 1 1 calc R . . C20 C -0.2205(3) 0.03532(13) 0.70589(11) 0.1121(7) Uani 1 1 d . . . H20 H -0.2823 -0.0022 0.7144 0.134 Uiso 1 1 calc R . . C21 C -0.0917(3) 0.05046(11) 0.73230(8) 0.1015(6) Uani 1 1 d . . . H21 H -0.0680 0.0242 0.7597 0.122 Uiso 1 1 calc R . . C22 C 0.0025(2) 0.10411(9) 0.71867(7) 0.0805(5) Uani 1 1 d . . . H22 H 0.0886 0.1143 0.7373 0.097 Uiso 1 1 calc R . . C23 C 0.3571(2) 0.21934(8) 0.65132(5) 0.0729(4) Uani 1 1 d . . . H23A H 0.4534 0.1961 0.6445 0.087 Uiso 1 1 calc R . . H23B H 0.3381 0.2522 0.6252 0.087 Uiso 1 1 calc R . . C24 C 0.3718(2) 0.25868(8) 0.69871(6) 0.0824(5) Uani 1 1 d . . . H24A H 0.2782 0.2849 0.7040 0.099 Uiso 1 1 calc R . . H24B H 0.3807 0.2253 0.7250 0.099 Uiso 1 1 calc R . . C25 C 0.5047(3) 0.30782(12) 0.70155(9) 0.1210(9) Uani 1 1 d . . . H25A H 0.5990 0.2812 0.7000 0.145 Uiso 1 1 calc R . . H25B H 0.5022 0.3384 0.6735 0.145 Uiso 1 1 calc R . . C26 C 0.5062(3) 0.35088(14) 0.74637(12) 0.1501(12) Uani 1 1 d . . . H26A H 0.4219 0.3829 0.7456 0.225 Uiso 1 1 calc R . . H26B H 0.6007 0.3763 0.7482 0.225 Uiso 1 1 calc R . . H26C H 0.4968 0.3213 0.7744 0.225 Uiso 1 1 calc R . . N1 N 0.22068(13) 0.12776(5) 0.60476(4) 0.0570(3) Uani 1 1 d . . . N2 N 0.08061(15) 0.19541(6) 0.66378(4) 0.0649(3) Uani 1 1 d . . . O1 O -0.10851(18) 0.29927(6) 0.54396(5) 0.1040(5) 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 C1 0.0643(8) 0.0467(6) 0.0552(7) -0.0043(5) -0.0110(6) 0.0034(6) C2 0.0685(9) 0.0664(8) 0.0681(9) -0.0018(7) -0.0016(7) -0.0009(7) C3 0.0679(9) 0.0832(11) 0.0875(11) -0.0187(9) -0.0007(8) 0.0119(8) C4 0.0908(12) 0.0608(9) 0.0961(13) -0.0141(9) -0.0162(9) 0.0164(8) C5 0.1065(13) 0.0495(7) 0.0886(11) 0.0032(7) -0.0114(10) 0.0060(8) C6 0.0820(10) 0.0512(7) 0.0657(9) 0.0015(6) -0.0019(7) 0.0026(7) C7 0.0663(8) 0.0443(6) 0.0531(7) 0.0026(5) -0.0098(6) -0.0057(5) C8 0.0792(9) 0.0450(6) 0.0642(8) 0.0025(6) -0.0167(7) 0.0024(6) C9 0.0864(10) 0.0474(7) 0.0812(11) 0.0053(6) -0.0272(8) 0.0006(7) C10 0.0938(11) 0.0679(9) 0.0707(10) 0.0133(7) -0.0264(8) -0.0018(8) C11 0.0784(9) 0.0645(8) 0.0584(8) 0.0016(6) -0.0146(7) -0.0112(7) C12 0.0719(9) 0.0523(7) 0.0516(7) 0.0012(5) -0.0073(6) -0.0062(6) C13 0.0784(11) 0.0851(11) 0.0901(12) -0.0092(9) -0.0147(9) -0.0167(8) C14 0.1136(14) 0.0986(12) 0.0566(9) -0.0051(8) -0.0208(9) -0.0047(11) C15 0.0982(11) 0.0513(7) 0.0737(10) -0.0086(6) -0.0197(8) 0.0147(7) C16 0.0754(9) 0.0511(7) 0.0519(7) -0.0036(5) -0.0116(6) 0.0055(6) C17 0.0746(9) 0.0640(8) 0.0616(9) -0.0149(6) 0.0018(7) 0.0085(7) C18 0.0819(11) 0.1081(13) 0.0711(10) -0.0103(9) -0.0005(8) 0.0008(10) C19 0.0802(12) 0.1423(19) 0.1027(16) -0.0240(15) 0.0112(11) -0.0231(13) C20 0.0988(16) 0.1101(16) 0.127(2) -0.0004(15) 0.0287(14) -0.0143(13) C21 0.0997(14) 0.0972(13) 0.1077(15) 0.0172(11) 0.0277(12) 0.0068(11) C22 0.0864(11) 0.0803(10) 0.0749(11) 0.0016(8) 0.0040(8) 0.0067(8) C23 0.0903(11) 0.0632(8) 0.0651(9) -0.0001(7) -0.0128(8) -0.0089(7) C24 0.1040(13) 0.0707(9) 0.0724(10) -0.0083(8) -0.0209(9) -0.0082(8) C25 0.158(2) 0.1098(15) 0.0956(15) -0.0067(12) -0.0309(14) -0.0506(15) C26 0.179(3) 0.1101(18) 0.162(3) -0.0354(17) -0.056(2) -0.0236(17) N1 0.0711(7) 0.0477(5) 0.0522(6) -0.0030(4) -0.0110(5) 0.0066(5) N2 0.0807(8) 0.0544(6) 0.0595(7) -0.0072(5) -0.0101(6) 0.0126(6) O1 0.1348(12) 0.0639(7) 0.1133(10) -0.0060(6) -0.0536(9) 0.0298(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.378(2) . ? C1 C6 1.3866(19) . ? C1 N1 1.4276(16) . ? C2 C3 1.388(2) . ? C2 H2 0.9300 . ? C3 C4 1.362(3) . ? C3 H3 0.9300 . ? C4 C5 1.369(3) . ? C4 H4 0.9300 . ? C5 C6 1.384(2) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 N1 1.3592(16) . ? C7 C8 1.3712(18) . ? C7 C12 1.5010(17) . ? C8 C9 1.429(2) . ? C8 C15 1.504(2) . ? C9 O1 1.234(2) . ? C9 C10 1.503(2) . ? C10 C11 1.530(2) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C14 1.528(2) . ? C11 C12 1.5287(19) . ? C11 C13 1.531(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 N2 1.4588(19) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 N2 1.4570(19) . ? C16 N1 1.4884(16) . ? C16 C23 1.516(2) . ? C16 H16 0.9800 . ? C17 C18 1.379(2) . ? C17 C22 1.389(2) . ? C17 N2 1.430(2) . ? C18 C19 1.377(3) . ? C18 H18 0.9300 . ? C19 C20 1.368(3) . ? C19 H19 0.9300 . ? C20 C21 1.369(3) . ? C20 H20 0.9300 . ? C21 C22 1.372(3) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.511(2) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.499(3) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.484(4) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? 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 C1 C6 119.81(12) . . ? C2 C1 N1 121.43(12) . . ? C6 C1 N1 118.71(13) . . ? C1 C2 C3 119.34(14) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 121.19(17) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 119.32(15) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C4 C5 C6 120.90(16) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C5 C6 C1 119.41(15) . . ? C5 C6 H6 120.3 . . ? C1 C6 H6 120.3 . . ? N1 C7 C8 120.26(12) . . ? N1 C7 C12 118.24(11) . . ? C8 C7 C12 121.48(11) . . ? C7 C8 C9 120.89(14) . . ? C7 C8 C15 120.83(12) . . ? C9 C8 C15 118.24(13) . . ? O1 C9 C8 120.67(15) . . ? O1 C9 C10 120.85(13) . . ? C8 C9 C10 118.46(13) . . ? C9 C10 C11 112.76(12) . . ? C9 C10 H10A 109.0 . . ? C11 C10 H10A 109.0 . . ? C9 C10 H10B 109.0 . . ? C11 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? C14 C11 C12 108.52(13) . . ? C14 C11 C10 110.33(13) . . ? C12 C11 C10 107.69(11) . . ? C14 C11 C13 109.34(14) . . ? C12 C11 C13 110.95(13) . . ? C10 C11 C13 109.98(14) . . ? C7 C12 C11 114.63(12) . . ? C7 C12 H12A 108.6 . . ? C11 C12 H12A 108.6 . . ? C7 C12 H12B 108.6 . . ? C11 C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C8 111.93(11) . . ? N2 C15 H15A 109.2 . . ? C8 C15 H15A 109.2 . . ? N2 C15 H15B 109.2 . . ? C8 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? N2 C16 N1 109.91(10) . . ? N2 C16 C23 113.06(12) . . ? N1 C16 C23 111.31(12) . . ? N2 C16 H16 107.4 . . ? N1 C16 H16 107.4 . . ? C23 C16 H16 107.4 . . ? C18 C17 C22 117.88(17) . . ? C18 C17 N2 124.41(15) . . ? C22 C17 N2 117.71(14) . . ? C19 C18 C17 120.4(2) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C20 C19 C18 121.2(2) . . ? C20 C19 H19 119.4 . . ? C18 C19 H19 119.4 . . ? C19 C20 C21 118.8(2) . . ? C19 C20 H20 120.6 . . ? C21 C20 H20 120.6 . . ? C20 C21 C22 120.5(2) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C21 C22 C17 121.05(19) . . ? C21 C22 H22 119.5 . . ? C17 C22 H22 119.5 . . ? C24 C23 C16 113.18(14) . . ? C24 C23 H23A 108.9 . . ? C16 C23 H23A 108.9 . . ? C24 C23 H23B 108.9 . . ? C16 C23 H23B 108.9 . . ? H23A C23 H23B 107.8 . . ? C25 C24 C23 115.23(17) . . ? C25 C24 H24A 108.5 . . ? C23 C24 H24A 108.5 . . ? C25 C24 H24B 108.5 . . ? C23 C24 H24B 108.5 . . ? H24A C24 H24B 107.5 . . ? C26 C25 C24 113.7(2) . . ? C26 C25 H25A 108.8 . . ? C24 C25 H25A 108.8 . . ? C26 C25 H25B 108.8 . . ? C24 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C7 N1 C1 124.12(11) . . ? C7 N1 C16 118.81(10) . . ? C1 N1 C16 117.01(10) . . ? C17 N2 C16 112.36(11) . . ? C17 N2 C15 116.89(12) . . ? C16 N2 C15 110.02(13) . . ? 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 C6 C1 C2 C3 1.4(2) . . . . ? N1 C1 C2 C3 178.91(13) . . . . ? C1 C2 C3 C4 -1.2(2) . . . . ? C2 C3 C4 C5 -0.2(3) . . . . ? C3 C4 C5 C6 1.3(3) . . . . ? C4 C5 C6 C1 -1.1(2) . . . . ? C2 C1 C6 C5 -0.3(2) . . . . ? N1 C1 C6 C5 -177.85(13) . . . . ? N1 C7 C8 C9 174.82(14) . . . . ? C12 C7 C8 C9 -6.7(2) . . . . ? N1 C7 C8 C15 -7.8(2) . . . . ? C12 C7 C8 C15 170.67(14) . . . . ? C7 C8 C9 O1 179.52(15) . . . . ? C15 C8 C9 O1 2.1(2) . . . . ? C7 C8 C9 C10 -2.0(2) . . . . ? C15 C8 C9 C10 -179.38(14) . . . . ? O1 C9 C10 C11 -147.12(16) . . . . ? C8 C9 C10 C11 34.4(2) . . . . ? C9 C10 C11 C14 -173.34(14) . . . . ? C9 C10 C11 C12 -55.07(17) . . . . ? C9 C10 C11 C13 65.95(17) . . . . ? N1 C7 C12 C11 160.75(12) . . . . ? C8 C7 C12 C11 -17.76(18) . . . . ? C14 C11 C12 C7 166.56(12) . . . . ? C10 C11 C12 C7 47.12(16) . . . . ? C13 C11 C12 C7 -73.29(16) . . . . ? C7 C8 C15 N2 -15.5(2) . . . . ? C9 C8 C15 N2 161.95(15) . . . . ? C22 C17 C18 C19 -3.5(2) . . . . ? N2 C17 C18 C19 176.44(16) . . . . ? C17 C18 C19 C20 -0.1(3) . . . . ? C18 C19 C20 C21 3.1(3) . . . . ? C19 C20 C21 C22 -2.5(3) . . . . ? C20 C21 C22 C17 -1.2(3) . . . . ? C18 C17 C22 C21 4.2(2) . . . . ? N2 C17 C22 C21 -175.83(15) . . . . ? N2 C16 C23 C24 56.42(17) . . . . ? N1 C16 C23 C24 -179.29(12) . . . . ? C16 C23 C24 C25 174.90(17) . . . . ? C23 C24 C25 C26 173.90(19) . . . . ? C8 C7 N1 C1 178.58(12) . . . . ? C12 C7 N1 C1 0.05(19) . . . . ? C8 C7 N1 C16 -4.23(19) . . . . ? C12 C7 N1 C16 177.23(11) . . . . ? C2 C1 N1 C7 63.26(18) . . . . ? C6 C1 N1 C7 -119.20(15) . . . . ? C2 C1 N1 C16 -113.97(15) . . . . ? C6 C1 N1 C16 63.57(16) . . . . ? N2 C16 N1 C7 38.72(16) . . . . ? C23 C16 N1 C7 -87.33(15) . . . . ? N2 C16 N1 C1 -143.90(12) . . . . ? C23 C16 N1 C1 90.06(14) . . . . ? C18 C17 N2 C16 -117.75(16) . . . . ? C22 C17 N2 C16 62.25(16) . . . . ? C18 C17 N2 C15 10.8(2) . . . . ? C22 C17 N2 C15 -169.17(13) . . . . ? N1 C16 N2 C17 71.29(14) . . . . ? C23 C16 N2 C17 -163.67(12) . . . . ? N1 C16 N2 C15 -60.81(14) . . . . ? C23 C16 N2 C15 64.24(14) . . . . ? C8 C15 N2 C17 -80.27(17) . . . . ? C8 C15 N2 C16 49.43(16) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.358 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.034