data_global _journal_name_full Photochem.Photobiol.Sci. _journal_coden_Cambridge 0171 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Nicholas Turro' _publ_contact_author_email NJT3@COLUMBIA.EDU _publ_section_title ; Vibrational Deactivation Of Singlet Oxygen: Does It Play A Role In Stereoselectivity During Photooxygenation? ; loop_ _publ_author_name 'Nicholas Turro' 'W Adam' 'Steffen Jockusch' 'J Sivaguru' 'Marissa Solomon' data_kpas10 _database_code_depnum_ccdc_archive 'CCDC 678264' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H21 N O2' _chemical_formula_weight 307.38 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.219(2) _cell_length_b 6.7660(10) _cell_length_c 20.899(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.443(2) _cell_angle_gamma 90.00 _cell_volume 1665.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 2194 _cell_measurement_theta_min 2.223 _cell_measurement_theta_max 23.499 _exptl_crystal_description ? _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9922 _exptl_absorpt_correction_T_max 0.9984 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 243(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11178 _diffrn_reflns_av_R_equivalents 0.0541 _diffrn_reflns_av_sigmaI/netI 0.0758 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.01 _diffrn_reflns_theta_max 28.23 _reflns_number_total 4669 _reflns_number_gt 2577 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0385P)^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 0.0074(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(3) _refine_ls_number_reflns 4669 _refine_ls_number_parameters 417 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1108 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1034 _refine_ls_wR_factor_gt 0.0881 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.371 _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 O1 O -0.1209(2) -0.1152(6) 0.51200(16) 0.0557(9) Uani 1 1 d . . . O2 O -0.1313(3) -0.4305(5) 0.54445(18) 0.0608(10) Uani 1 1 d . . . N N -0.1562(3) -0.1668(6) 0.60888(19) 0.0419(10) Uani 1 1 d . . . C1 C -0.1562(3) -0.2741(7) 0.6671(2) 0.0408(12) Uani 1 1 d . . . H1 H -0.0860 -0.3211 0.6931 0.049 Uiso 1 1 calc R . . C2 C -0.2473(3) -0.3134(6) 0.6879(2) 0.0351(11) Uani 1 1 d . . . C3 C -0.3651(3) -0.2512(7) 0.6488(2) 0.0398(12) Uani 1 1 d . . . H3 H -0.3555 -0.1720 0.6109 0.048 Uiso 1 1 calc R . . C4 C -0.4157(3) -0.1117(8) 0.6914(2) 0.0595(15) Uani 1 1 d . . . H4A H -0.4900 -0.0674 0.6658 0.089 Uiso 1 1 calc R . . H4B H -0.3662 0.0016 0.7045 0.089 Uiso 1 1 calc R . . H4C H -0.4229 -0.1812 0.7307 0.089 Uiso 1 1 calc R . . C11 C -0.1350(4) -0.2543(9) 0.5561(3) 0.0456(14) Uani 1 1 d . . . C12 C -0.1538(3) 0.0485(6) 0.6061(2) 0.0457(10) Uani 1 1 d . . . H12 H -0.2299 0.1024 0.6042 0.055 Uiso 1 1 calc R . . C13 C -0.1275(5) 0.0777(8) 0.5388(3) 0.0679(16) Uani 1 1 d . . . H13A H -0.1877 0.1551 0.5089 0.081 Uiso 1 1 calc R . . H13B H -0.0553 0.1479 0.5447 0.081 Uiso 1 1 calc R . . C14 C -0.0665(4) 0.1394(7) 0.6631(2) 0.0678(13) Uani 1 1 d . . . H14A H -0.0867 0.1137 0.7041 0.102 Uiso 1 1 calc R . . H14B H -0.0637 0.2809 0.6563 0.102 Uiso 1 1 calc R . . H14C H 0.0073 0.0822 0.6656 0.102 Uiso 1 1 calc R . . C21 C -0.2315(3) -0.4112(7) 0.7537(2) 0.0363(11) Uani 1 1 d . . . C22 C -0.1654(3) -0.3209(7) 0.8106(2) 0.0461(12) Uani 1 1 d . . . H22A H -0.1316 -0.1983 0.8068 0.055 Uiso 1 1 calc R . . C23 C -0.1480(4) -0.4057(9) 0.8723(3) 0.0562(15) Uani 1 1 d . . . H23A H -0.1020 -0.3419 0.9099 0.067 Uiso 1 1 calc R . . C24 C -0.1976(4) -0.5826(9) 0.8788(2) 0.0547(14) Uani 1 1 d . . . H24A H -0.1871 -0.6398 0.9210 0.066 Uiso 1 1 calc R . . C25 C -0.2633(4) -0.6772(8) 0.8232(2) 0.0556(15) Uani 1 1 d . . . H25A H -0.2959 -0.8006 0.8275 0.067 Uiso 1 1 calc R . . C26 C -0.2814(3) -0.5905(8) 0.7610(2) 0.0474(13) Uani 1 1 d . . . H26A H -0.3279 -0.6542 0.7236 0.057 Uiso 1 1 calc R . . C31 C -0.4400(3) -0.4266(6) 0.6193(2) 0.0341(11) Uani 1 1 d . . . C32 C -0.5503(3) -0.4522(7) 0.6252(2) 0.0432(12) Uani 1 1 d . . . H32A H -0.5796 -0.3618 0.6505 0.052 Uiso 1 1 calc R . . C33 C -0.6169(3) -0.6062(8) 0.5947(2) 0.0493(14) Uani 1 1 d . . . H33A H -0.6907 -0.6204 0.5997 0.059 Uiso 1 1 calc R . . C34 C -0.5770(4) -0.7398(9) 0.5570(2) 0.0547(14) Uani 1 1 d . . . H34A H -0.6232 -0.8445 0.5358 0.066 Uiso 1 1 calc R . . C35 C -0.4679(4) -0.7183(8) 0.5507(2) 0.0513(14) Uani 1 1 d . . . H35A H -0.4393 -0.8095 0.5253 0.062 Uiso 1 1 calc R . . C36 C -0.4007(3) -0.5636(7) 0.5816(2) 0.0380(12) Uani 1 1 d . . . H36A H -0.3266 -0.5511 0.5769 0.046 Uiso 1 1 calc R . . O1A O 0.0988(2) 0.4022(5) 0.98199(15) 0.0506(9) Uani 1 1 d . . . O2A O 0.1502(2) 0.7061(5) 0.95982(16) 0.0500(9) Uani 1 1 d . . . N1A N 0.1433(3) 0.4469(5) 0.88682(18) 0.0358(9) Uani 1 1 d . . . C1A C 0.1485(3) 0.5583(6) 0.8297(2) 0.0342(11) Uani 1 1 d . . . H1A H 0.0803 0.6099 0.8028 0.041 Uiso 1 1 calc R . . C2A C 0.2441(3) 0.5941(6) 0.8121(2) 0.0311(10) Uani 1 1 d . . . C3A C 0.3606(3) 0.5216(6) 0.8517(2) 0.0334(11) Uani 1 1 d . . . H3A H 0.3487 0.4410 0.8888 0.040 Uiso 1 1 calc R . . C4A C 0.4111(3) 0.3864(7) 0.8096(2) 0.0507(13) Uani 1 1 d . . . H4AA H 0.3586 0.2794 0.7926 0.076 Uiso 1 1 calc R . . H4AB H 0.4821 0.3325 0.8364 0.076 Uiso 1 1 calc R . . H4AC H 0.4250 0.4606 0.7728 0.076 Uiso 1 1 calc R . . C11A C 0.1329(4) 0.5358(8) 0.9440(3) 0.0387(12) Uani 1 1 d . . . C12A C 0.0848(3) 0.2557(5) 0.8786(2) 0.0391(10) Uani 1 1 d . . . H12A H 0.0045 0.2740 0.8534 0.047 Uiso 1 1 calc R . . C13A C 0.0914(4) 0.2110(7) 0.9500(2) 0.0572(14) Uani 1 1 d . . . H13C H 0.0235 0.1396 0.9536 0.069 Uiso 1 1 calc R . . H13D H 0.1585 0.1308 0.9701 0.069 Uiso 1 1 calc R . . C14A C 0.1399(4) 0.1047(6) 0.8440(2) 0.0561(11) Uani 1 1 d . . . H14D H 0.1314 0.1453 0.7984 0.084 Uiso 1 1 calc R . . H14E H 0.1038 -0.0227 0.8445 0.084 Uiso 1 1 calc R . . H14F H 0.2200 0.0944 0.8668 0.084 Uiso 1 1 calc R . . C21A C 0.2330(3) 0.6956(6) 0.7476(2) 0.0315(11) Uani 1 1 d . . . C22A C 0.1613(3) 0.6166(8) 0.6899(2) 0.0427(12) Uani 1 1 d . . . H22B H 0.1225 0.4980 0.6922 0.051 Uiso 1 1 calc R . . C23A C 0.1461(3) 0.7099(8) 0.6291(2) 0.0492(14) Uani 1 1 d . . . H23B H 0.0984 0.6537 0.5905 0.059 Uiso 1 1 calc R . . C24A C 0.2017(4) 0.8868(8) 0.6254(2) 0.0512(14) Uani 1 1 d . . . H24B H 0.1902 0.9535 0.5847 0.061 Uiso 1 1 calc R . . C25A C 0.2736(3) 0.9626(7) 0.6818(2) 0.0490(14) Uani 1 1 d . . . H25B H 0.3129 1.0804 0.6792 0.059 Uiso 1 1 calc R . . C26A C 0.2895(3) 0.8705(7) 0.7421(2) 0.0399(12) Uani 1 1 d . . . H26B H 0.3391 0.9264 0.7801 0.048 Uiso 1 1 calc R . . C31A C 0.4372(3) 0.6948(6) 0.8827(2) 0.0335(11) Uani 1 1 d . . . C32A C 0.5470(3) 0.7166(7) 0.8762(2) 0.0444(12) Uani 1 1 d . . . H32B H 0.5754 0.6243 0.8511 0.053 Uiso 1 1 calc R . . C33A C 0.6148(4) 0.8728(8) 0.9062(2) 0.0531(15) Uani 1 1 d . . . H33B H 0.6885 0.8856 0.9011 0.064 Uiso 1 1 calc R . . C34A C 0.5757(4) 1.0083(8) 0.9433(2) 0.0519(14) Uani 1 1 d . . . H34B H 0.6221 1.1143 0.9632 0.062 Uiso 1 1 calc R . . C35A C 0.4676(3) 0.9888(7) 0.9513(2) 0.0445(13) Uani 1 1 d . . . H35B H 0.4404 1.0808 0.9771 0.053 Uiso 1 1 calc R . . C36A C 0.3995(3) 0.8332(7) 0.9213(2) 0.0363(11) Uani 1 1 d . . . H36B H 0.3261 0.8208 0.9270 0.044 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 O1 0.0624(19) 0.065(2) 0.042(2) 0.001(2) 0.0184(16) -0.0044(18) O2 0.070(2) 0.057(2) 0.056(2) -0.013(2) 0.0184(18) 0.0007(18) N 0.055(2) 0.042(2) 0.032(2) 0.006(2) 0.016(2) -0.0033(19) C1 0.041(3) 0.044(3) 0.033(3) 0.000(3) 0.001(2) -0.002(2) C2 0.040(3) 0.029(2) 0.033(3) -0.002(3) 0.003(2) -0.007(2) C3 0.043(2) 0.042(3) 0.035(3) 0.004(3) 0.012(2) 0.005(2) C4 0.055(3) 0.041(3) 0.077(4) -0.005(3) 0.008(3) 0.006(2) C11 0.040(3) 0.052(3) 0.041(4) -0.001(4) 0.004(3) -0.007(3) C12 0.044(2) 0.039(2) 0.055(3) 0.009(2) 0.015(2) 0.002(2) C13 0.098(4) 0.054(3) 0.053(3) 0.009(3) 0.023(3) -0.008(3) C14 0.077(3) 0.052(3) 0.070(3) -0.004(3) 0.012(3) -0.002(3) C21 0.037(3) 0.037(3) 0.035(3) 0.000(3) 0.011(2) 0.005(2) C22 0.044(3) 0.049(3) 0.044(3) 0.003(3) 0.009(2) 0.007(2) C23 0.054(3) 0.073(4) 0.040(3) 0.002(3) 0.010(2) 0.017(3) C24 0.053(3) 0.076(4) 0.038(3) 0.016(3) 0.019(3) 0.019(3) C25 0.064(3) 0.050(3) 0.056(4) 0.021(3) 0.021(3) 0.006(3) C26 0.054(3) 0.048(3) 0.038(3) 0.011(3) 0.008(2) -0.005(3) C31 0.038(3) 0.033(2) 0.027(3) 0.003(2) 0.002(2) 0.003(2) C32 0.040(3) 0.051(3) 0.040(3) 0.004(3) 0.012(2) 0.004(2) C33 0.030(3) 0.063(4) 0.052(3) 0.009(3) 0.007(2) -0.007(3) C34 0.053(3) 0.059(3) 0.049(3) 0.000(3) 0.006(3) -0.017(3) C35 0.054(3) 0.050(3) 0.045(3) -0.009(3) 0.005(3) 0.000(3) C36 0.033(2) 0.042(3) 0.038(3) -0.001(3) 0.009(2) 0.003(2) O1A 0.064(2) 0.054(2) 0.0410(19) 0.0059(19) 0.0265(16) -0.0040(17) O2A 0.060(2) 0.047(2) 0.045(2) -0.0108(19) 0.0176(16) -0.0106(16) N1A 0.041(2) 0.033(2) 0.037(2) -0.003(2) 0.0174(18) -0.0002(17) C1A 0.041(3) 0.034(3) 0.030(3) 0.008(3) 0.014(2) 0.009(2) C2A 0.038(3) 0.026(2) 0.029(3) -0.006(2) 0.010(2) 0.001(2) C3A 0.035(2) 0.027(2) 0.038(3) 0.002(3) 0.009(2) 0.000(2) C4A 0.049(3) 0.041(3) 0.063(3) -0.008(3) 0.016(3) 0.007(2) C11A 0.034(3) 0.044(3) 0.041(3) 0.007(3) 0.016(2) 0.005(3) C12A 0.042(2) 0.034(2) 0.045(3) -0.0025(19) 0.018(2) -0.0007(19) C13A 0.076(3) 0.044(3) 0.060(3) 0.005(3) 0.032(3) -0.004(2) C14A 0.072(3) 0.033(2) 0.066(3) -0.002(2) 0.022(2) 0.004(2) C21A 0.030(2) 0.034(3) 0.031(3) -0.001(3) 0.009(2) 0.005(2) C22A 0.041(3) 0.057(3) 0.032(3) -0.009(3) 0.013(2) -0.004(2) C23A 0.041(3) 0.076(4) 0.028(3) -0.005(3) 0.006(2) -0.001(3) C24A 0.056(3) 0.060(3) 0.039(3) 0.017(3) 0.016(3) 0.020(3) C25A 0.053(3) 0.050(3) 0.047(3) 0.008(3) 0.018(3) 0.002(2) C26A 0.044(3) 0.040(3) 0.037(3) -0.006(3) 0.012(2) 0.000(2) C31A 0.032(2) 0.038(3) 0.030(3) 0.008(3) 0.008(2) 0.005(2) C32A 0.041(3) 0.043(3) 0.049(3) -0.004(3) 0.011(2) 0.001(2) C33A 0.042(3) 0.060(4) 0.059(3) -0.012(4) 0.017(3) -0.005(3) C34A 0.042(3) 0.052(3) 0.054(3) -0.015(3) 0.000(3) -0.009(3) C35A 0.050(3) 0.042(3) 0.039(3) -0.009(3) 0.008(2) 0.004(3) C36A 0.033(2) 0.041(3) 0.033(3) 0.001(3) 0.006(2) -0.003(2) _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 O1 C11 1.360(6) . ? O1 C13 1.431(6) . ? O2 C11 1.220(6) . ? N C11 1.337(6) . ? N C1 1.417(5) . ? N C12 1.459(5) . ? C1 C2 1.324(5) . ? C2 C21 1.492(5) . ? C2 C3 1.514(5) . ? C3 C31 1.524(6) . ? C3 C4 1.535(6) . ? C12 C14 1.503(5) . ? C12 C13 1.535(6) . ? C21 C26 1.384(6) . ? C21 C22 1.388(6) . ? C22 C23 1.375(6) . ? C23 C24 1.365(7) . ? C24 C25 1.381(6) . ? C25 C26 1.389(6) . ? C31 C36 1.384(5) . ? C31 C32 1.396(5) . ? C32 C33 1.370(6) . ? C33 C34 1.371(6) . ? C34 C35 1.382(6) . ? C35 C36 1.380(6) . ? O1A C11A 1.341(5) . ? O1A C13A 1.449(6) . ? O2A C11A 1.202(6) . ? N1A C11A 1.373(6) . ? N1A C1A 1.427(5) . ? N1A C12A 1.466(5) . ? C1A C2A 1.338(5) . ? C2A C21A 1.485(5) . ? C2A C3A 1.525(5) . ? C3A C4A 1.510(6) . ? C3A C31A 1.532(6) . ? C12A C13A 1.503(6) . ? C12A C14A 1.510(5) . ? C21A C26A 1.390(6) . ? C21A C22A 1.396(5) . ? C22A C23A 1.386(6) . ? C23A C24A 1.388(7) . ? C24A C25A 1.368(6) . ? C25A C26A 1.373(6) . ? C31A C32A 1.391(5) . ? C31A C36A 1.392(6) . ? C32A C33A 1.386(6) . ? C33A C34A 1.365(6) . ? C34A C35A 1.380(5) . ? C35A C36A 1.385(6) . ? 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 C11 O1 C13 109.6(4) . . ? C11 N C1 121.8(4) . . ? C11 N C12 113.5(4) . . ? C1 N C12 123.4(4) . . ? C2 C1 N 125.2(4) . . ? C1 C2 C21 118.6(4) . . ? C1 C2 C3 122.0(4) . . ? C21 C2 C3 119.4(4) . . ? C2 C3 C31 112.6(4) . . ? C2 C3 C4 109.3(4) . . ? C31 C3 C4 115.0(3) . . ? O2 C11 N 128.5(6) . . ? O2 C11 O1 121.6(6) . . ? N C11 O1 109.9(5) . . ? N C12 C14 113.2(4) . . ? N C12 C13 100.2(4) . . ? C14 C12 C13 113.3(4) . . ? O1 C13 C12 106.7(4) . . ? C26 C21 C22 117.6(5) . . ? C26 C21 C2 122.6(4) . . ? C22 C21 C2 119.8(4) . . ? C23 C22 C21 121.9(5) . . ? C24 C23 C22 119.9(5) . . ? C23 C24 C25 119.7(5) . . ? C24 C25 C26 120.3(5) . . ? C21 C26 C25 120.5(5) . . ? C36 C31 C32 117.1(4) . . ? C36 C31 C3 119.4(4) . . ? C32 C31 C3 123.4(4) . . ? C33 C32 C31 121.4(5) . . ? C32 C33 C34 120.7(4) . . ? C33 C34 C35 119.0(5) . . ? C36 C35 C34 120.3(5) . . ? C35 C36 C31 121.4(4) . . ? C11A O1A C13A 108.6(4) . . ? C11A N1A C1A 122.1(4) . . ? C11A N1A C12A 109.5(4) . . ? C1A N1A C12A 119.8(3) . . ? C2A C1A N1A 124.2(4) . . ? C1A C2A C21A 117.3(3) . . ? C1A C2A C3A 123.3(4) . . ? C21A C2A C3A 119.2(3) . . ? C4A C3A C2A 110.2(3) . . ? C4A C3A C31A 114.3(3) . . ? C2A C3A C31A 111.1(3) . . ? O2A C11A O1A 122.8(5) . . ? O2A C11A N1A 127.5(5) . . ? O1A C11A N1A 109.6(4) . . ? N1A C12A C13A 99.5(4) . . ? N1A C12A C14A 112.8(3) . . ? C13A C12A C14A 115.2(3) . . ? O1A C13A C12A 105.0(4) . . ? C26A C21A C22A 117.7(4) . . ? C26A C21A C2A 122.8(4) . . ? C22A C21A C2A 119.5(4) . . ? C23A C22A C21A 121.2(5) . . ? C22A C23A C24A 119.7(5) . . ? C25A C24A C23A 119.1(5) . . ? C24A C25A C26A 121.5(5) . . ? C25A C26A C21A 120.7(4) . . ? C32A C31A C36A 117.5(4) . . ? C32A C31A C3A 122.4(4) . . ? C36A C31A C3A 120.0(4) . . ? C33A C32A C31A 120.8(4) . . ? C34A C33A C32A 120.8(4) . . ? C33A C34A C35A 119.7(4) . . ? C34A C35A C36A 119.8(5) . . ? C35A C36A C31A 121.5(4) . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 28.23 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 0.192 _refine_diff_density_min -0.176 _refine_diff_density_rms 0.038