# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Jong-Man Kim.' 'Ju Han Bok.' 'B Moon Kim.' 'SangHoon Lee.' 'Sung Jun Min.' _publ_contact_author_name 'Prof Jong-Man Kim' _publ_contact_author_address ; Chemical Engineering Hanyang University 17 Haengdang-dong, Seongdong-gu Seoul 133-791 Seoul 133-791 SOUTH KOREA ; _publ_contact_author_email JMK@HANYANG.AC.KR _publ_requested_journal 'Chemical Communications' _publ_section_title ; An Excimer Emission Approach for Patterned Fluorescent Imaging ; data_288 _database_code_depnum_ccdc_archive 'CCDC 263455' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82 H84 N2 O7' _chemical_formula_weight 1209.51 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 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.215(4) _cell_length_b 12.941(3) _cell_length_c 19.891(3) _cell_angle_alpha 90.00 _cell_angle_beta 120.008(7) _cell_angle_gamma 90.00 _cell_volume 6958(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 5.26 _cell_measurement_theta_max 12.56 _exptl_crystal_description 'BLOCK ' _exptl_crystal_colour 'BROWN ' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.155 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2584 _exptl_absorpt_coefficient_mu 0.073 _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 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6137 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0635 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6020 _reflns_number_gt 3153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.2000P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6020 _refine_ls_number_parameters 418 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1708 _refine_ls_R_factor_gt 0.1012 _refine_ls_wR_factor_ref 0.3380 _refine_ls_wR_factor_gt 0.2783 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.002 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 -0.04858(10) 0.9972(2) 0.16386(17) 0.0530(8) Uani 1 1 d . . . HO1 H -0.0558(19) 0.998(4) 0.202(3) 0.075(16) Uiso 1 1 d . . . O2 O 0.05284(10) 0.9670(2) 0.20119(14) 0.0447(7) Uani 1 1 d . . . O3 O 0.05672(15) 0.7218(3) 0.1241(2) 0.0827(11) Uani 1 1 d . . . N1 N 0.00134(15) 0.7950(3) 0.1495(3) 0.0624(11) Uani 1 1 d . . . HN1 H -0.0071(16) 0.847(4) 0.163(3) 0.053(14) Uiso 1 1 d . . . C1 C -0.14112(17) 1.2131(4) -0.0008(3) 0.0619(13) Uani 1 1 d . . . C2 C -0.15183(16) 1.1755(4) 0.0550(3) 0.0570(12) Uani 1 1 d . . . H2 H -0.1802 1.1990 0.0542 0.068 Uiso 1 1 calc R . . C3 C -0.12202(14) 1.1048(3) 0.1113(2) 0.0450(10) Uani 1 1 d . . . C4 C -0.07984(14) 1.0697(3) 0.1114(2) 0.0458(10) Uani 1 1 d . . . C5 C -0.06739(15) 1.1062(3) 0.0583(2) 0.0490(10) Uani 1 1 d . . . C6 C -0.09871(16) 1.1758(4) 0.0030(3) 0.0606(12) Uani 1 1 d . . . H6 H -0.0907 1.1987 -0.0337 0.073 Uiso 1 1 calc R . . C7 C -0.1734(2) 1.2948(6) -0.0607(4) 0.100(2) Uani 1 1 d . . . C8 C -0.2249(3) 1.3014(8) -0.0715(5) 0.153(4) Uani 1 1 d . . . H8A H -0.2226 1.3152 -0.0224 0.229 Uiso 1 1 calc R . . H8B H -0.2418 1.2371 -0.0918 0.229 Uiso 1 1 calc R . . H8C H -0.2429 1.3561 -0.1072 0.229 Uiso 1 1 calc R . . C9 C -0.1455(3) 1.3992(7) -0.0289(7) 0.176(5) Uani 1 1 d . . . H9A H -0.1128 1.3937 -0.0216 0.264 Uiso 1 1 calc R . . H9B H -0.1434 1.4146 0.0199 0.264 Uiso 1 1 calc R . . H9C H -0.1632 1.4534 -0.0653 0.264 Uiso 1 1 calc R . . C10 C -0.1770(3) 1.2778(9) -0.1367(5) 0.189(6) Uani 1 1 d . . . H10A H -0.1443 1.2731 -0.1299 0.284 Uiso 1 1 calc R . . H10B H -0.1944 1.3344 -0.1707 0.284 Uiso 1 1 calc R . . H10C H -0.1945 1.2146 -0.1590 0.284 Uiso 1 1 calc R . . C11 C -0.13451(14) 1.0701(3) 0.1723(2) 0.0465(10) Uani 1 1 d . . . H11A H -0.1310 0.9956 0.1781 0.056 Uiso 1 1 calc R . . H11B H -0.1687 1.0874 0.1554 0.056 Uiso 1 1 calc R . . C12 C -0.02030(14) 1.0681(4) 0.0603(2) 0.0501(11) Uani 1 1 d . . . H12A H -0.0173 0.9941 0.0693 0.060 Uiso 1 1 calc R . . H12B H -0.0231 1.0806 0.0102 0.060 Uiso 1 1 calc R . . C13 C 0.02599(15) 1.1204(3) 0.1227(2) 0.0471(10) Uani 1 1 d . . . C14 C 0.0358(2) 1.2237(4) 0.1139(3) 0.0655(13) Uani 1 1 d . . . H14 H 0.0140 1.2580 0.0682 0.079 Uiso 1 1 calc R . . C15 C 0.0765(2) 1.2769(4) 0.1704(3) 0.0788(17) Uani 1 1 d . . . C16 C 0.1079(2) 1.2240(4) 0.2377(3) 0.0644(13) Uani 1 1 d . . . H16 H 0.1350 1.2589 0.2767 0.077 Uiso 1 1 calc R . . C17 C 0.10078(15) 1.1213(3) 0.2498(2) 0.0452(10) Uani 1 1 d . . . C18 C 0.06035(14) 1.0703(3) 0.1898(2) 0.0404(9) Uani 1 1 d . . . C19 C 0.0906(4) 1.3895(5) 0.1589(4) 0.139(4) Uani 1 1 d . . . C20 C 0.0518(4) 1.4374(5) 0.0852(4) 0.147(4) Uani 1 1 d . . . H20A H 0.0430 1.3905 0.0429 0.221 Uiso 1 1 calc R . . H20B H 0.0642 1.5004 0.0760 0.221 Uiso 1 1 calc R . . H20C H 0.0230 1.4521 0.0894 0.221 Uiso 1 1 calc R . . C21 C 0.1049(4) 1.4535(5) 0.2248(5) 0.135(3) Uani 1 1 d . . . H21A H 0.1290 1.4180 0.2706 0.202 Uiso 1 1 calc R . . H21B H 0.0765 1.4692 0.2295 0.202 Uiso 1 1 calc R . . H21C H 0.1190 1.5164 0.2188 0.202 Uiso 1 1 calc R . . C22 C 0.1419(4) 1.3803(8) 0.1553(7) 0.180(5) Uani 1 1 d . . . H22A H 0.1363 1.3372 0.1124 0.269 Uiso 1 1 calc R . . H22B H 0.1674 1.3506 0.2028 0.269 Uiso 1 1 calc R . . H22C H 0.1519 1.4479 0.1486 0.269 Uiso 1 1 calc R . . C23 C 0.07306(15) 0.8923(3) 0.1714(2) 0.0480(10) Uani 1 1 d . . . H23A H 0.1066 0.8757 0.2112 0.058 Uiso 1 1 calc R . . H23B H 0.0742 0.9215 0.1275 0.058 Uiso 1 1 calc R . . C24 C 0.04276(17) 0.7962(4) 0.1468(3) 0.0552(11) Uani 1 1 d . . . C25 C -0.0307(2) 0.7036(4) 0.1278(4) 0.0816(16) Uani 1 1 d . . . H25A H -0.0158 0.6520 0.1684 0.098 Uiso 1 1 calc R . . H25B H -0.0344 0.6740 0.0803 0.098 Uiso 1 1 calc R . . C26 C -0.0807(2) 0.7345(4) 0.1158(3) 0.0743(15) Uani 1 1 d . . . C27 C -0.0946(3) 0.7014(5) 0.1691(4) 0.0861(17) Uani 1 1 d . . . H27 H -0.0731 0.6592 0.2100 0.103 Uiso 1 1 calc R . . C28 C -0.1379(3) 0.7284(5) 0.1635(4) 0.0940(19) Uani 1 1 d . . . H28 H -0.1461 0.7049 0.1998 0.113 Uiso 1 1 calc R . . C29 C -0.1704(3) 0.7923(6) 0.1021(5) 0.103(2) Uani 1 1 d . . . C30 C -0.1587(2) 0.8263(4) 0.0459(4) 0.0763(15) Uani 1 1 d . . . C31 C -0.1126(2) 0.7952(4) 0.0532(3) 0.0734(15) Uani 1 1 d . . . C32 C -0.1021(2) 0.8290(5) -0.0061(3) 0.0815(16) Uani 1 1 d . . . H32 H -0.0722 0.8100 -0.0023 0.098 Uiso 1 1 calc R . . C33 C -0.1326(3) 0.8844(6) -0.0642(4) 0.110(2) Uani 1 1 d . . . H33 H -0.1237 0.9031 -0.1008 0.132 Uiso 1 1 calc R . . C34 C -0.1774(3) 0.9176(6) -0.0752(5) 0.121(3) Uani 1 1 d . . . C35 C -0.1914(2) 0.8876(5) -0.0188(5) 0.104(2) Uani 1 1 d . . . C36 C -0.2374(3) 0.9195(7) -0.0278(8) 0.141(4) Uani 1 1 d . . . C37 C -0.2486(3) 0.8878(8) 0.0306(8) 0.138(4) Uani 1 1 d . . . H37 H -0.2781 0.9099 0.0267 0.166 Uiso 1 1 calc R . . C38 C -0.2169(3) 0.8246(8) 0.0935(7) 0.140(4) Uani 1 1 d . . . H38 H -0.2260 0.8038 0.1294 0.168 Uiso 1 1 calc R . . C39 C -0.2690(4) 0.9741(10) -0.0893(11) 0.192(6) Uani 1 1 d . . . H39 H -0.2996 0.9918 -0.0955 0.231 Uiso 1 1 calc R . . C40 C -0.2568(6) 1.0047(12) -0.1442(9) 0.213(7) Uani 1 1 d . . . H40 H -0.2778 1.0485 -0.1844 0.256 Uiso 1 1 calc R . . C41 C -0.2115(5) 0.9689(9) -0.1394(7) 0.201(6) Uani 1 1 d . . . H41 H -0.2056 0.9809 -0.1802 0.241 Uiso 1 1 calc R . . O4 O 0.0000(5) 0.4765(9) 0.2499(7) 0.264(8) Uani 1 2 d SR . . 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 0.0506(17) 0.069(2) 0.0465(16) 0.0075(15) 0.0299(15) 0.0158(15) O2 0.0506(16) 0.0459(16) 0.0485(16) 0.0020(12) 0.0328(14) 0.0012(13) O3 0.099(3) 0.057(2) 0.116(3) -0.017(2) 0.072(3) -0.001(2) N1 0.062(3) 0.051(2) 0.082(3) -0.011(2) 0.042(2) -0.005(2) C1 0.053(3) 0.073(3) 0.067(3) 0.024(2) 0.035(2) 0.021(2) C2 0.047(2) 0.069(3) 0.060(3) 0.006(2) 0.030(2) 0.011(2) C3 0.040(2) 0.052(2) 0.043(2) -0.0043(19) 0.0204(18) 0.0024(19) C4 0.039(2) 0.060(3) 0.038(2) -0.0007(19) 0.0189(18) 0.008(2) C5 0.048(2) 0.060(3) 0.043(2) 0.003(2) 0.026(2) 0.007(2) C6 0.050(3) 0.084(3) 0.052(3) 0.012(2) 0.029(2) 0.014(2) C7 0.082(4) 0.128(6) 0.114(5) 0.077(4) 0.066(4) 0.063(4) C8 0.087(4) 0.228(10) 0.169(7) 0.131(7) 0.083(5) 0.096(6) C9 0.153(8) 0.101(6) 0.275(13) 0.099(8) 0.109(8) 0.040(6) C10 0.156(8) 0.319(14) 0.132(7) 0.148(9) 0.102(6) 0.158(9) C11 0.036(2) 0.056(2) 0.049(2) -0.0004(19) 0.0223(19) 0.0009(19) C12 0.046(2) 0.068(3) 0.040(2) 0.002(2) 0.0254(19) 0.014(2) C13 0.048(2) 0.053(3) 0.043(2) -0.0006(19) 0.025(2) 0.010(2) C14 0.087(4) 0.054(3) 0.047(3) 0.004(2) 0.028(3) 0.014(3) C15 0.113(5) 0.045(3) 0.059(3) -0.001(2) 0.029(3) 0.000(3) C16 0.077(3) 0.055(3) 0.054(3) -0.002(2) 0.028(3) -0.009(2) C17 0.047(2) 0.051(2) 0.047(2) 0.0046(19) 0.031(2) 0.0049(19) C18 0.044(2) 0.042(2) 0.043(2) 0.0033(18) 0.0277(19) 0.0048(18) C19 0.239(10) 0.046(3) 0.070(4) 0.005(3) 0.031(5) -0.022(5) C20 0.213(10) 0.068(4) 0.107(5) 0.025(4) 0.040(6) -0.021(5) C21 0.173(8) 0.069(4) 0.122(6) -0.006(4) 0.044(6) -0.020(5) C22 0.212(11) 0.145(9) 0.234(12) 0.011(8) 0.150(10) -0.052(8) C23 0.051(2) 0.049(2) 0.052(2) 0.0017(19) 0.031(2) 0.007(2) C24 0.060(3) 0.052(3) 0.058(3) 0.004(2) 0.032(2) 0.009(2) C25 0.078(4) 0.067(3) 0.099(4) -0.010(3) 0.043(3) -0.014(3) C26 0.076(4) 0.064(3) 0.081(4) -0.016(3) 0.038(3) -0.024(3) C27 0.095(4) 0.086(4) 0.079(4) -0.011(3) 0.045(4) -0.036(4) C28 0.100(5) 0.096(5) 0.085(4) -0.023(4) 0.044(4) -0.037(4) C29 0.081(4) 0.105(5) 0.139(6) -0.070(5) 0.066(5) -0.042(4) C30 0.065(3) 0.074(4) 0.089(4) -0.030(3) 0.037(3) -0.022(3) C31 0.066(3) 0.061(3) 0.072(3) -0.014(3) 0.019(3) -0.020(3) C32 0.073(4) 0.090(4) 0.078(4) 0.001(3) 0.035(3) -0.017(3) C33 0.093(5) 0.126(6) 0.093(5) 0.014(4) 0.033(4) -0.016(5) C34 0.098(6) 0.109(6) 0.101(5) 0.011(5) 0.008(5) -0.016(5) C35 0.063(4) 0.077(4) 0.136(6) -0.026(4) 0.021(4) -0.014(3) C36 0.071(5) 0.102(6) 0.194(10) -0.041(7) 0.025(7) -0.014(5) C37 0.082(6) 0.109(7) 0.213(11) -0.077(7) 0.066(7) -0.023(5) C38 0.107(6) 0.136(7) 0.201(10) -0.100(7) 0.095(7) -0.061(6) C39 0.082(7) 0.133(9) 0.258(16) -0.021(10) 0.006(10) -0.002(7) C40 0.142(12) 0.202(14) 0.202(14) 0.080(11) 0.015(10) 0.012(10) C41 0.116(8) 0.203(12) 0.177(10) 0.069(9) -0.006(8) -0.001(8) O4 0.186(10) 0.45(2) 0.191(10) 0.000 0.119(9) 0.000 _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 C4 1.379(5) . ? O2 C18 1.395(5) . ? O2 C23 1.433(4) . ? O3 C24 1.233(5) . ? N1 C24 1.321(6) . ? N1 C25 1.467(6) . ? C1 C6 1.376(6) . ? C1 C2 1.396(6) . ? C1 C7 1.534(7) . ? C2 C3 1.384(6) . ? C3 C4 1.392(5) . ? C3 C11 1.516(5) . ? C4 C5 1.380(6) . ? C5 C6 1.378(6) . ? C5 C12 1.531(5) . ? C7 C10 1.476(11) . ? C7 C8 1.515(8) . ? C7 C9 1.558(12) . ? C11 C17 1.523(5) 2 ? C12 C13 1.514(6) . ? C13 C18 1.387(5) . ? C13 C14 1.400(6) . ? C14 C15 1.388(7) . ? C15 C16 1.382(7) . ? C15 C19 1.571(8) . ? C16 C17 1.388(6) . ? C17 C18 1.395(5) . ? C17 C11 1.523(5) 2 ? C19 C21 1.421(9) . ? C19 C20 1.491(10) . ? C19 C22 1.642(14) . ? C23 C24 1.489(6) . ? C25 C26 1.509(8) . ? C26 C31 1.385(7) . ? C26 C27 1.399(8) . ? C27 C28 1.345(9) . ? C28 C29 1.402(10) . ? C29 C30 1.410(9) . ? C29 C38 1.437(11) . ? C30 C35 1.419(9) . ? C30 C31 1.429(8) . ? C31 C32 1.443(8) . ? C32 C33 1.286(9) . ? C33 C34 1.372(11) . ? C34 C41 1.358(12) . ? C34 C35 1.447(11) . ? C35 C36 1.415(12) . ? C36 C39 1.327(15) . ? C36 C37 1.430(14) . ? C37 C38 1.406(13) . ? C39 C40 1.38(2) . ? C40 C41 1.45(2) . ? 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 C18 O2 C23 115.8(3) . . ? C24 N1 C25 122.3(4) . . ? C6 C1 C2 116.1(4) . . ? C6 C1 C7 121.6(4) . . ? C2 C1 C7 122.2(4) . . ? C3 C2 C1 122.9(4) . . ? C2 C3 C4 118.0(4) . . ? C2 C3 C11 120.4(4) . . ? C4 C3 C11 121.6(4) . . ? O1 C4 C5 116.7(3) . . ? O1 C4 C3 122.3(4) . . ? C5 C4 C3 121.0(4) . . ? C6 C5 C4 118.4(4) . . ? C6 C5 C12 121.4(4) . . ? C4 C5 C12 120.2(4) . . ? C1 C6 C5 123.6(4) . . ? C10 C7 C8 109.4(7) . . ? C10 C7 C1 112.2(6) . . ? C8 C7 C1 112.7(5) . . ? C10 C7 C9 106.7(7) . . ? C8 C7 C9 110.2(7) . . ? C1 C7 C9 105.4(6) . . ? C3 C11 C17 111.2(3) . 2 ? C13 C12 C5 112.8(3) . . ? C18 C13 C14 117.1(4) . . ? C18 C13 C12 122.7(4) . . ? C14 C13 C12 120.2(4) . . ? C15 C14 C13 122.8(4) . . ? C16 C15 C14 117.2(5) . . ? C16 C15 C19 119.1(5) . . ? C14 C15 C19 123.5(5) . . ? C15 C16 C17 123.0(5) . . ? C16 C17 C18 117.4(4) . . ? C16 C17 C11 120.3(4) . 2 ? C18 C17 C11 122.2(4) . 2 ? C13 C18 O2 119.5(4) . . ? C13 C18 C17 122.3(4) . . ? O2 C18 C17 118.0(3) . . ? C21 C19 C20 113.0(7) . . ? C21 C19 C15 112.8(6) . . ? C20 C19 C15 112.3(6) . . ? C21 C19 C22 102.6(8) . . ? C20 C19 C22 108.6(8) . . ? C15 C19 C22 106.8(7) . . ? O2 C23 C24 111.1(3) . . ? O3 C24 N1 122.6(5) . . ? O3 C24 C23 119.4(4) . . ? N1 C24 C23 118.0(4) . . ? N1 C25 C26 109.4(4) . . ? C31 C26 C27 119.8(6) . . ? C31 C26 C25 120.9(5) . . ? C27 C26 C25 119.2(6) . . ? C28 C27 C26 122.5(7) . . ? C27 C28 C29 119.0(7) . . ? C28 C29 C30 120.9(6) . . ? C28 C29 C38 121.6(9) . . ? C30 C29 C38 117.5(9) . . ? C29 C30 C35 122.6(7) . . ? C29 C30 C31 118.5(6) . . ? C35 C30 C31 118.9(6) . . ? C26 C31 C30 119.2(6) . . ? C26 C31 C32 123.5(6) . . ? C30 C31 C32 117.4(5) . . ? C33 C32 C31 122.4(6) . . ? C32 C33 C34 123.7(8) . . ? C41 C34 C33 124.0(11) . . ? C41 C34 C35 117.5(11) . . ? C33 C34 C35 118.2(7) . . ? C36 C35 C30 120.3(10) . . ? C36 C35 C34 120.3(10) . . ? C30 C35 C34 119.5(7) . . ? C39 C36 C35 120.8(14) . . ? C39 C36 C37 121.9(13) . . ? C35 C36 C37 117.2(10) . . ? C38 C37 C36 122.7(9) . . ? C37 C38 C29 119.7(10) . . ? C36 C39 C40 120.6(14) . . ? C39 C40 C41 120.2(13) . . ? C34 C41 C40 120.0(14) . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.002 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.071