# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Black, David' 'Craig, Donald C.' 'Rezaie, Robert' _publ_contact_author_name 'Prof David Black' _publ_contact_author_address ; School of Chemical Sciences The University of New South Wales UNSW Sydney NSW 2052 AUSTRALIA ; _publ_contact_author_email 'D.BLACK@UNSW.EDU.AU' _publ_section_title ; Synthesis of mixed heterocalixarenes from benzofuranyl methanols and activated indoles ; #Data for compound 5 data_DDB79 _database_code_CSD 177625 _audit_creation_method 'RAELSPUB and manual entry' _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. ; _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C47 H50 Br N O8, C H2 Cl2' _chemical_formula_sum 'C48 H52 Br Cl2 N O8' _chemical_formula_iupac ? _chemical_formula_weight 921.8 # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,z 8 x,-y,1/2+z _cell_length_a 31.590(5) _cell_length_b 14.915(4) _cell_length_c 19.093(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 8996(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 20 _cell_measurement_theta_max 22 _cell_measurement_temperature 294 _exptl_crystal_description tabular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.36 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3840.0 _exptl_absorpt_coefficient_mu 2.794 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.57 _exptl_absorpt_correction_T-max 0.70 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 4630 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 50 _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 31 _diffrn_reflns_k_min -14 _diffrn_reflns_k_max 0 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 18 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 8 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 4630 _reflns_number_gt 2896 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.070 _refine_ls_wR_factor_ref 0.097 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2896 _refine_ls_number_parameters 212 _refine_ls_goodness_of_fit_ref 3.29 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.83 _refine_diff_density_min -0.93 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_occupancy Br 0.26800(4) 0.41403(9) 0.21902(6) 0.0897(7) Uani Br ? O1 0.3375(2) 0.5468(4) 0.5156(3) 0.0575(9) Uani O ? O2 0.4330(2) 0.5404(4) 0.7148(3) 0.0632(7) Uani O ? O3 0.3929(1) 0.0740(3) 0.6204(2) 0.0353(7) Uani O ? O4 0.2760(1) -0.1112(3) 0.6357(3) 0.059(1) Uani O ? O5 0.2821(1) 0.1166(3) 0.4565(2) 0.0459(8) Uani O ? O6 0.4608(1) 0.2094(3) 0.6868(2) 0.0378(6) Uani O ? O7 0.5718(1) 0.1618(3) 0.5335(2) 0.055(1) Uani O ? O8 0.4961(1) -0.0907(3) 0.6298(3) 0.0551(9) Uani O ? N 0.3954(2) 0.2774(4) 0.5822(3) 0.0331(6) Uani N ? C1 0.3693(2) 0.2647(5) 0.5247(3) 0.0340(6) Uani C ? C2 0.3527(2) 0.3446(5) 0.5062(3) 0.0383(6) Uani C ? C3 0.3692(2) 0.4106(5) 0.5543(3) 0.0410(6) Uani C ? C4 0.3637(2) 0.5027(4) 0.5616(4) 0.0502(6) Uani C ? C5 0.3849(2) 0.5488(6) 0.6155(4) 0.0567(6) Uani C ? C6 0.4110(2) 0.4992(6) 0.6603(4) 0.0527(6) Uani C ? C7 0.4176(2) 0.4085(6) 0.6556(4) 0.0433(6) Uani C ? C8 0.3956(2) 0.3657(5) 0.6007(3) 0.0376(6) Uani C ? C9 0.3646(2) 0.1720(5) 0.4950(4) 0.0350(6) Uani C ? C10 0.3323(2) 0.3625(3) 0.4356(4) 0.035(2) Uani C ? C11 0.3489(2) 0.4233(4) 0.3886(3) 0.048(2) Uani C ? C12 0.3303(2) 0.4395(4) 0.3241(3) 0.063(3) Uani C ? C13 0.2942(1) 0.3930(2) 0.3073(4) 0.059(1) Uani C ? C14 0.2765(2) 0.3319(4) 0.3522(3) 0.053(2) Uani C ? C15 0.2960(2) 0.3175(4) 0.4162(3) 0.042(2) Uani C ? C16 0.3282(3) 0.6395(6) 0.5293(6) 0.069(3) Uani C ? C17 0.4389(5) 0.6267(9) 0.7156(10) 0.165(8) Uani C ? C18 0.3984(2) 0.0141(4) 0.6759(3) 0.0407(7) Uani C ? C19 0.3655(2) -0.0414(4) 0.6829(3) 0.0458(9) Uani C ? C20 0.3352(2) -0.0162(3) 0.6269(2) 0.0432(8) Uani C ? C21 0.2965(1) -0.0423(4) 0.6032(3) 0.0486(9) Uani C ? C22 0.2782(2) 0.0015(4) 0.5461(3) 0.0480(8) Uani C ? C23 0.2995(2) 0.0724(3) 0.5128(3) 0.0422(7) Uani C ? C24 0.3385(2) 0.1011(3) 0.5349(3) 0.0366(7) Uani C ? C25 0.3545(2) 0.0549(3) 0.5913(3) 0.0370(7) Uani C ? C26 0.4416(3) 0.0230(6) 0.7093(4) 0.0433(8) Uani C ? C27 0.3604(2) -0.1249(3) 0.7310(3) 0.043(2) Uani C ? C28 0.3986(2) -0.1388(5) 0.7794(4) 0.063(3) Uani C ? C29 0.3537(2) -0.2091(5) 0.6862(4) 0.060(4) Uani C ? C30 0.3207(2) -0.1078(5) 0.7754(4) 0.060(2) Uani C ? C31 0.2378(3) -0.1459(8) 0.6077(6) 0.090(4) Uani C ? C32 0.2551(3) 0.0616(6) 0.4113(5) 0.058(3) Uani C ? C33 0.4776(2) 0.2920(4) 0.6662(3) 0.0391(6) Uani C ? C34 0.5099(2) 0.2824(4) 0.6217(3) 0.0403(6) Uani C ? C35 0.5152(1) 0.1845(3) 0.6116(2) 0.0406(7) Uani C ? C36 0.5407(2) 0.1276(4) 0.5751(2) 0.0471(9) Uani C ? C37 0.5347(2) 0.0351(4) 0.5806(2) 0.0511(9) Uani C ? C38 0.5025(2) 0.0003(4) 0.6236(2) 0.0474(8) Uani C ? C39 0.4761(2) 0.0549(4) 0.6613(2) 0.0412(6) Uani C ? C40 0.4838(2) 0.1450(4) 0.6534(2) 0.0382(6) Uani C ? C41 0.4512(3) 0.3637(6) 0.6999(4) 0.0441(6) Uani C ? C42 0.5347(2) 0.3588(3) 0.5840(3) 0.046(2) Uani C ? C43 0.5271(2) 0.3472(5) 0.5051(3) 0.062(4) Uani C ? C45 0.5821(2) 0.3492(5) 0.5995(4) 0.058(2) Uani C ? C44 0.5195(2) 0.4520(5) 0.6069(4) 0.061(3) Uani C ? C46 0.5987(3) 0.1037(7) 0.4941(6) 0.081(4) Uani C ? C47 0.5183(3) -0.1527(6) 0.5902(6) 0.068(3) Uani C ? CDcm 0.3479(5) 0.1949(5) 0.7625(3) 0.164(2) Uani C ? Cl1Dcm 0.3275(1) 0.2998(3) 0.7678(3) 0.163(2) Uani Cl ? Cl2Dcm 0.3473(2) 0.1420(3) 0.8412(3) 0.199(3) Uani Cl ? HN 0.4117 0.2290 0.6065 0.032 Uani H ? HC5 0.3814 0.6150 0.6217 0.067 Uani H ? H1C9 0.3938 0.1471 0.4897 0.035 Uani H ? H2C9 0.3513 0.1788 0.4478 0.039 Uani H ? HC11 0.3752 0.4568 0.4014 0.059 Uani H ? HC12 0.3428 0.4838 0.2907 0.086 Uani H ? HC14 0.2502 0.2987 0.3391 0.067 Uani H ? HC15 0.2833 0.2731 0.4494 0.051 Uani H ? H1C16 0.3090 0.6631 0.4920 0.069 Uani H ? H2C16 0.3141 0.6451 0.5760 0.069 Uani H ? H3C16 0.3552 0.6748 0.5293 0.069 Uani H ? H1C17 0.4552 0.6437 0.7585 0.165 Uani H ? H2C17 0.4552 0.6450 0.6730 0.165 Uani H ? H3C17 0.4109 0.6579 0.7159 0.165 Uani H ? HC22 0.2497 -0.0177 0.5287 0.054 Uani H ? H1C26 0.4499 -0.0370 0.7280 0.049 Uani H ? H2C26 0.4392 0.0667 0.7489 0.045 Uani H ? H1C28 0.3938 -0.1930 0.8092 0.082 Uani H ? H2C28 0.4246 -0.1474 0.7505 0.071 Uani H ? H3C28 0.4022 -0.0849 0.8100 0.072 Uani H ? H1C29 0.3505 -0.2625 0.7175 0.077 Uani H ? H2C29 0.3277 -0.2018 0.6571 0.064 Uani H ? H3C29 0.3788 -0.2179 0.6549 0.071 Uani H ? H1C30 0.3159 -0.1598 0.8075 0.078 Uani H ? H2C30 0.3247 -0.0520 0.8037 0.071 Uani H ? H3C30 0.2956 -0.1005 0.7440 0.064 Uani H ? H1C31 0.2274 -0.1957 0.6381 0.090 Uani H ? H2C31 0.2161 -0.0972 0.6057 0.090 Uani H ? H3C31 0.2431 -0.1692 0.5594 0.090 Uani H ? H1C32 0.2440 0.0992 0.3720 0.058 Uani H ? H2C32 0.2720 0.0108 0.3918 0.058 Uani H ? H3C32 0.2309 0.0374 0.4393 0.058 Uani H ? HC37 0.5534 -0.0067 0.5538 0.060 Uani H ? H1C41 0.4709 0.4116 0.7164 0.050 Uani H ? H2C41 0.4366 0.3361 0.7411 0.047 Uani H ? H1C43 0.5425 0.3952 0.4790 0.078 Uani H ? H2C43 0.5376 0.2871 0.4899 0.066 Uani H ? H3C43 0.4961 0.3518 0.4951 0.072 Uani H ? H1C45 0.5980 0.3982 0.5753 0.070 Uani H ? H2C45 0.5869 0.3535 0.6512 0.065 Uani H ? H3C45 0.5923 0.2897 0.5822 0.064 Uani H ? H1C44 0.5362 0.4989 0.5815 0.074 Uani H ? H2C44 0.4888 0.4588 0.5955 0.070 Uani H ? H3C44 0.5238 0.4589 0.6585 0.065 Uani H ? H1C46 0.6195 0.1404 0.4669 0.081 Uani H ? H2C46 0.6143 0.0630 0.5268 0.081 Uani H ? H3C46 0.5812 0.0672 0.4611 0.081 Uani H ? H1C47 0.5089 -0.2146 0.6028 0.068 Uani H ? H2C47 0.5129 -0.1417 0.5393 0.068 Uani H ? H3C47 0.5493 -0.1465 0.6000 0.068 Uani H ? H1CDcm 0.3778 0.1989 0.7457 0.277 Uani H ? H2CDcm 0.3308 0.1592 0.7285 0.195 Uani H ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Br 0.097(1) 0.119(1) 0.0534(7) 0.0357(8) -0.0214(7) 0.0063(7) Br O1 0.045(1) 0.0411(9) 0.086(2) 0.003(1) -0.013(2) 0.002(1) O O2 0.071(2) 0.049(1) 0.070(2) -0.001(1) -0.013(2) -0.025(1) O O3 0.0319(8) 0.0397(9) 0.034(1) -0.0022(6) -0.0022(7) -0.0023(8) O O4 0.043(1) 0.057(2) 0.076(3) -0.016(1) -0.015(2) 0.019(2) O O5 0.041(1) 0.049(1) 0.048(2) -0.0087(9) -0.014(1) 0.002(1) O O6 0.036(1) 0.0446(9) 0.032(1) -0.0041(7) -0.0053(8) -0.0030(7) O O7 0.031(1) 0.064(2) 0.069(3) 0.0037(8) 0.007(1) 0.004(2) O O8 0.041(1) 0.043(1) 0.081(2) 0.005(1) -0.009(1) 0.001(1) O N 0.0308(9) 0.0381(8) 0.031(1) -0.0004(7) -0.0003(8) -0.0060(8) N C1 0.0307(9) 0.0394(8) 0.032(1) -0.0012(7) -0.0016(8) -0.0037(8) C C2 0.0326(9) 0.0407(8) 0.041(1) -0.0010(8) -0.0042(7) -0.0006(8) C C3 0.0358(8) 0.0387(8) 0.048(1) 0.0010(8) -0.0039(7) -0.0045(8) C C4 0.043(1) 0.0390(9) 0.068(2) 0.0028(9) -0.008(1) -0.0057(9) C C5 0.054(2) 0.0398(9) 0.076(2) 0.0036(8) -0.009(1) -0.0141(9) C C6 0.055(1) 0.0424(9) 0.061(2) 0.0010(8) -0.008(1) -0.018(1) C C7 0.045(1) 0.0417(9) 0.044(1) -0.0005(7) -0.0045(8) -0.0128(9) C C8 0.0356(9) 0.0386(8) 0.039(1) 0.0003(7) -0.0019(7) -0.0080(8) C C9 0.0336(9) 0.0412(8) 0.030(1) -0.0024(7) -0.0027(8) -0.0051(8) C C10 0.036(3) 0.028(3) 0.041(1) 0.006(2) 0.003(2) 0.004(2) C C11 0.052(3) 0.046(4) 0.047(1) 0.001(2) 0.002(2) 0.016(2) C C12 0.070(4) 0.068(4) 0.049(1) 0.006(2) -0.003(2) 0.022(2) C C13 0.063(2) 0.069(2) 0.0465(8) 0.019(1) -0.0079(9) 0.005(1) C C14 0.049(3) 0.058(4) 0.052(2) 0.011(2) -0.010(2) -0.005(1) C C15 0.039(3) 0.039(3) 0.049(1) 0.004(2) -0.003(2) 0.000(1) C C16 0.077(8) 0.037(6) 0.094(9) 0.011(5) -0.014(7) 0.003(6) C C17 0.162(9) 0.079(9) 0.255(9) -0.004(9) -0.161(9) -0.018(9) C C18 0.036(1) 0.045(1) 0.042(1) -0.0048(7) -0.0054(7) 0.0041(9) C C19 0.038(1) 0.049(1) 0.050(2) -0.0079(8) -0.008(1) 0.010(1) C C20 0.0359(9) 0.045(1) 0.048(1) -0.0069(8) -0.0066(9) 0.0051(9) C C21 0.0381(9) 0.049(1) 0.059(2) -0.0101(9) -0.010(1) 0.009(1) C C22 0.0383(9) 0.048(1) 0.058(2) -0.0099(9) -0.012(1) 0.006(1) C C23 0.0365(9) 0.0446(9) 0.045(1) -0.0066(8) -0.0094(9) 0.0001(9) C C24 0.0332(9) 0.0406(8) 0.036(1) -0.0034(7) -0.0043(8) -0.0034(8) C C25 0.0327(8) 0.0405(9) 0.038(1) -0.0034(7) -0.0035(8) -0.0016(8) C C26 0.038(1) 0.048(1) 0.045(1) -0.0054(8) -0.0085(8) 0.007(1) C C27 0.046(3) 0.045(3) 0.037(4) -0.002(3) 0.002(2) 0.005(3) C C28 0.062(4) 0.068(5) 0.059(5) -0.007(5) -0.015(4) 0.024(4) C C29 0.072(7) 0.039(4) 0.068(6) -0.004(4) -0.002(4) 0.000(3) C C30 0.060(4) 0.075(6) 0.043(5) -0.007(5) 0.017(4) 0.011(4) C C31 0.083(8) 0.097(9) 0.091(9) -0.055(7) -0.032(7) 0.021(7) C C32 0.059(6) 0.063(7) 0.054(6) -0.012(5) -0.010(5) 0.005(5) C C33 0.038(1) 0.0434(8) 0.036(1) -0.0048(7) -0.0072(8) -0.0042(8) C C34 0.033(1) 0.0448(8) 0.043(1) -0.0049(7) -0.0064(8) 0.0008(8) C C35 0.030(1) 0.0456(9) 0.046(1) -0.0015(7) -0.0031(8) 0.0010(8) C C36 0.031(1) 0.052(1) 0.059(2) 0.0028(8) 0.0015(9) 0.001(1) C C37 0.0340(9) 0.050(1) 0.069(2) 0.007(1) 0.0010(9) -0.002(1) C C38 0.0350(9) 0.044(1) 0.063(2) 0.0032(9) -0.0050(9) 0.000(1) C C39 0.034(1) 0.0430(9) 0.047(1) -0.0015(8) -0.0064(8) 0.0021(8) C C40 0.032(1) 0.0430(8) 0.040(1) -0.0023(7) -0.0050(8) -0.0001(8) C C41 0.047(1) 0.0461(9) 0.039(1) -0.0042(8) -0.0075(9) -0.0115(9) C C42 0.048(3) 0.043(3) 0.048(3) -0.004(3) -0.007(3) 0.006(3) C C43 0.079(6) 0.064(5) 0.045(4) -0.010(5) -0.007(4) 0.013(3) C C45 0.044(4) 0.058(5) 0.072(6) -0.010(3) -0.004(4) -0.001(5) C C44 0.066(5) 0.041(3) 0.075(6) -0.002(3) 0.004(6) 0.007(3) C C46 0.073(8) 0.078(8) 0.093(9) -0.001(6) 0.046(7) -0.024(7) C C47 0.084(8) 0.042(6) 0.077(8) 0.008(6) -0.010(7) -0.019(6) C CDcm 0.127(3) 0.205(4) 0.160(5) 0.014(3) 0.038(4) -0.072(4) C Cl1Dcm 0.153(3) 0.155(3) 0.181(4) -0.023(2) -0.021(3) 0.026(3) Cl Cl2Dcm 0.212(4) 0.135(3) 0.251(5) -0.005(3) -0.117(4) 0.000(3) Cl # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br C13 1.904(9) 1_555 1_555 no O1 C4 1.375(9) 1_555 1_555 no O1 C16 1.438(10) 1_555 1_555 no O2 C6 1.394(9) 1_555 1_555 no O2 C17 1.302(13) 1_555 1_555 no O3 C18 1.396(6) 1_555 1_555 no O3 C25 1.365(6) 1_555 1_555 no O4 C21 1.363(7) 1_555 1_555 no O4 C31 1.415(10) 1_555 1_555 no O5 C23 1.376(7) 1_555 1_555 no O5 C32 1.463(10) 1_555 1_555 no O6 C33 1.396(6) 1_555 1_555 no O6 C40 1.365(6) 1_555 1_555 no O7 C36 1.363(7) 1_555 1_555 no O7 C46 1.429(10) 1_555 1_555 no O8 C38 1.376(7) 1_555 1_555 no O8 C47 1.387(10) 1_555 1_555 no N C1 1.386(9) 1_555 1_555 no N C8 1.363(9) 1_555 1_555 no C1 C2 1.349(10) 1_555 1_555 no C1 C9 1.502(10) 1_555 1_555 no C2 C3 1.442(10) 1_555 1_555 no C2 C10 1.517(11) 1_555 1_555 no C3 C4 1.392(5) 1_555 1_555 no C3 C8 1.390(10) 1_555 1_555 no C4 C5 1.406(11) 1_555 1_555 no C5 C6 1.399(12) 1_555 1_555 no C6 C7 1.373(11) 1_555 1_555 no C7 C8 1.411(10) 1_555 1_555 no C7 C41 1.510(11) 1_555 1_555 no C9 C24 1.541(9) 1_555 1_555 no C10 C11 1.380(7) 1_555 1_555 no C10 C15 1.380(7) 1_555 1_555 no C11 C12 1.385(8) 1_555 1_555 no C12 C13 1.371(7) 1_555 1_555 no C13 C14 1.371(7) 1_555 1_555 no C14 C15 1.385(8) 1_555 1_555 no C18 C19 1.336(7) 1_555 1_555 no C18 C26 1.511(9) 1_555 1_555 no C19 C20 1.483(7) 1_555 1_555 no C19 C27 1.557(7) 1_555 1_555 no C20 C21 1.360(3) 1_555 1_555 no C20 C25 1.401(7) 1_555 1_555 no C21 C22 1.397(7) 1_555 1_555 no C22 C23 1.406(8) 1_555 1_555 no C23 C24 1.370(7) 1_555 1_555 no C24 C25 1.374(7) 1_555 1_555 no C26 C39 1.503(10) 1_555 1_555 no C27 C28 1.533(4) 1_555 1_555 no C27 C29 1.533(4) 1_555 1_555 no C27 C30 1.533(4) 1_555 1_555 no C33 C34 1.336(7) 1_555 1_555 no C33 C41 1.501(10) 1_555 1_555 no C34 C35 1.483(7) 1_555 1_555 no C34 C42 1.559(7) 1_555 1_555 no C35 C36 1.360(3) 1_555 1_555 no C35 C40 1.401(7) 1_555 1_555 no C36 C37 1.397(7) 1_555 1_555 no C37 C38 1.406(8) 1_555 1_555 no C38 C39 1.370(7) 1_555 1_555 no C39 C40 1.374(7) 1_555 1_555 no C42 C43 1.533(4) 1_555 1_555 no C42 C45 1.533(4) 1_555 1_555 no C42 C44 1.533(4) 1_555 1_555 no CDcm Cl1Dcm 1.696(3) 1_555 1_555 no CDcm Cl2Dcm 1.696(3) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 O1 C16 117.7(7) 1_555 1_555 1_555 no C6 O2 C17 121.0(9) 1_555 1_555 1_555 no C18 O3 C25 106.7(4) 1_555 1_555 1_555 no C21 O4 C31 120.5(6) 1_555 1_555 1_555 no C23 O5 C32 115.2(5) 1_555 1_555 1_555 no C33 O6 C40 106.7(4) 1_555 1_555 1_555 no C36 O7 C46 120.6(5) 1_555 1_555 1_555 no C38 O8 C47 122.4(6) 1_555 1_555 1_555 no C1 N C8 109.8(6) 1_555 1_555 1_555 no N C1 C2 108.5(7) 1_555 1_555 1_555 no N C1 C9 118.9(7) 1_555 1_555 1_555 no C2 C1 C9 132.5(7) 1_555 1_555 1_555 no C1 C2 C3 107.2(7) 1_555 1_555 1_555 no C1 C2 C10 123.6(6) 1_555 1_555 1_555 no C3 C2 C10 126.7(6) 1_555 1_555 1_555 no C2 C3 C4 133.8(8) 1_555 1_555 1_555 no C2 C3 C8 107.1(6) 1_555 1_555 1_555 no C4 C3 C8 119.1(6) 1_555 1_555 1_555 no O1 C4 C3 118.8(6) 1_555 1_555 1_555 no O1 C4 C5 121.4(6) 1_555 1_555 1_555 no C3 C4 C5 119.8(8) 1_555 1_555 1_555 no C4 C5 C6 118.0(8) 1_555 1_555 1_555 no O2 C6 C5 121.2(8) 1_555 1_555 1_555 no O2 C6 C7 113.9(8) 1_555 1_555 1_555 no C5 C6 C7 124.9(8) 1_555 1_555 1_555 no C6 C7 C8 114.7(8) 1_555 1_555 1_555 no C6 C7 C41 120.5(8) 1_555 1_555 1_555 no C8 C7 C41 124.2(7) 1_555 1_555 1_555 no N C8 C3 107.3(7) 1_555 1_555 1_555 no N C8 C7 129.1(7) 1_555 1_555 1_555 no C3 C8 C7 123.5(7) 1_555 1_555 1_555 no C1 C9 C24 119.9(5) 1_555 1_555 1_555 no C2 C10 C11 122.2(5) 1_555 1_555 1_555 no C2 C10 C15 120.4(5) 1_555 1_555 1_555 no C11 C10 C15 117.4(8) 1_555 1_555 1_555 no C10 C11 C12 122.1(6) 1_555 1_555 1_555 no C11 C12 C13 118.2(7) 1_555 1_555 1_555 no Br C13 C12 119.0(4) 1_555 1_555 1_555 no Br C13 C14 119.0(4) 1_555 1_555 1_555 no C12 C13 C14 121.9(9) 1_555 1_555 1_555 no C13 C14 C15 118.2(7) 1_555 1_555 1_555 no C10 C15 C14 122.1(6) 1_555 1_555 1_555 no O3 C18 C19 112.0(5) 1_555 1_555 1_555 no O3 C18 C26 112.1(5) 1_555 1_555 1_555 no C19 C18 C26 135.7(6) 1_555 1_555 1_555 no C18 C19 C20 105.9(5) 1_555 1_555 1_555 no C18 C19 C27 129.4(5) 1_555 1_555 1_555 no C20 C19 C27 124.1(5) 1_555 1_555 1_555 no C19 C20 C21 138.4(5) 1_555 1_555 1_555 no C19 C20 C25 105.1(5) 1_555 1_555 1_555 no C21 C20 C25 116.6(5) 1_555 1_555 1_555 no O4 C21 C20 119.4(4) 1_555 1_555 1_555 no O4 C21 C22 120.7(4) 1_555 1_555 1_555 no C20 C21 C22 119.8(6) 1_555 1_555 1_555 no C21 C22 C23 120.4(5) 1_555 1_555 1_555 no O5 C23 C22 121.4(5) 1_555 1_555 1_555 no O5 C23 C24 116.8(5) 1_555 1_555 1_555 no C22 C23 C24 121.8(6) 1_555 1_555 1_555 no C9 C24 C23 122.9(6) 1_555 1_555 1_555 no C9 C24 C25 122.2(5) 1_555 1_555 1_555 no C23 C24 C25 114.5(5) 1_555 1_555 1_555 no O3 C25 C20 110.3(4) 1_555 1_555 1_555 no O3 C25 C24 122.9(5) 1_555 1_555 1_555 no C20 C25 C24 126.8(5) 1_555 1_555 1_555 no C18 C26 C39 115.2(6) 1_555 1_555 1_555 no C19 C27 C28 112.4(4) 1_555 1_555 1_555 no C19 C27 C29 109.8(4) 1_555 1_555 1_555 no C19 C27 C30 106.2(4) 1_555 1_555 1_555 no C28 C27 C29 109.4 1_555 1_555 1_555 no C28 C27 C30 109.4 1_555 1_555 1_555 no C29 C27 C30 109.4 1_555 1_555 1_555 no O6 C33 C34 112.0(5) 1_555 1_555 1_555 no O6 C33 C41 107.3(5) 1_555 1_555 1_555 no C34 C33 C41 140.6(6) 1_555 1_555 1_555 no C33 C34 C35 105.9(5) 1_555 1_555 1_555 no C33 C34 C42 126.8(5) 1_555 1_555 1_555 no C35 C34 C42 127.1(5) 1_555 1_555 1_555 no C34 C35 C36 138.4(5) 1_555 1_555 1_555 no C34 C35 C40 105.1(5) 1_555 1_555 1_555 no C36 C35 C40 116.6(5) 1_555 1_555 1_555 no O7 C36 C35 119.4(4) 1_555 1_555 1_555 no O7 C36 C37 120.7(4) 1_555 1_555 1_555 no C35 C36 C37 119.8(6) 1_555 1_555 1_555 no C36 C37 C38 120.4(5) 1_555 1_555 1_555 no O8 C38 C37 121.4(5) 1_555 1_555 1_555 no O8 C38 C39 116.8(5) 1_555 1_555 1_555 no C37 C38 C39 121.8(6) 1_555 1_555 1_555 no C26 C39 C38 125.1(6) 1_555 1_555 1_555 no C26 C39 C40 120.3(6) 1_555 1_555 1_555 no C38 C39 C40 114.5(5) 1_555 1_555 1_555 no O6 C40 C35 110.3(4) 1_555 1_555 1_555 no O6 C40 C39 122.9(5) 1_555 1_555 1_555 no C35 C40 C39 126.8(5) 1_555 1_555 1_555 no C7 C41 C33 117.7(6) 1_555 1_555 1_555 no C34 C42 C43 107.1(4) 1_555 1_555 1_555 no C34 C42 C45 109.4(4) 1_555 1_555 1_555 no C34 C42 C44 112.0(4) 1_555 1_555 1_555 no C43 C42 C45 109.4 1_555 1_555 1_555 no C43 C42 C44 109.4 1_555 1_555 1_555 no C45 C42 C44 109.4 1_555 1_555 1_555 no Cl1Dcm CDcm Cl2Dcm 111.9 1_555 1_555 1_555 no 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 C16 O1 C4 C3 172.5(6) 1_555 1_555 1_555 1_555 no C16 O1 C4 C5 -7.5(6) 1_555 1_555 1_555 1_555 no C17 O2 C6 C5 -17.8(10) 1_555 1_555 1_555 1_555 no C17 O2 C6 C7 162.2(10) 1_555 1_555 1_555 1_555 no C25 O3 C18 C26 175.4(4) 1_555 1_555 1_555 1_555 no C31 O4 C21 C20 -173.3(7) 1_555 1_555 1_555 1_555 no C31 O4 C21 C22 6.7(7) 1_555 1_555 1_555 1_555 no C32 O5 C23 C22 -31.7(5) 1_555 1_555 1_555 1_555 no C32 O5 C23 C24 148.3(5) 1_555 1_555 1_555 1_555 no C40 O6 C33 C41 177.4(4) 1_555 1_555 1_555 1_555 no C46 O7 C36 C35 -179.4(6) 1_555 1_555 1_555 1_555 no C46 O7 C36 C37 0.6(6) 1_555 1_555 1_555 1_555 no C47 O8 C38 C37 -5.3(6) 1_555 1_555 1_555 1_555 no C47 O8 C38 C39 174.7(6) 1_555 1_555 1_555 1_555 no C8 N C1 C9 179.6(4) 1_555 1_555 1_555 1_555 no N C1 C2 C10 163.2(4) 1_555 1_555 1_555 1_555 no C9 C1 C2 C3 -179.5(5) 1_555 1_555 1_555 1_555 no C9 C1 C2 C10 -16.4(5) 1_555 1_555 1_555 1_555 no N C1 C9 C24 73.2(6) 1_555 1_555 1_555 1_555 no C2 C1 C9 C24 -107.4(6) 1_555 1_555 1_555 1_555 no C10 C2 C3 C4 17.5(4) 1_555 1_555 1_555 1_555 no C10 C2 C3 C8 -162.5(4) 1_555 1_555 1_555 1_555 no C1 C2 C10 C11 -116.0(4) 1_555 1_555 1_555 1_555 no C1 C2 C10 C15 63.9(4) 1_555 1_555 1_555 1_555 no C3 C2 C10 C11 43.8(5) 1_555 1_555 1_555 1_555 no C3 C2 C10 C15 -136.3(3) 1_555 1_555 1_555 1_555 no O2 C6 C7 C41 -8.8(4) 1_555 1_555 1_555 1_555 no C5 C6 C7 C41 171.2(4) 1_555 1_555 1_555 1_555 no C41 C7 C8 N 9.1(5) 1_555 1_555 1_555 1_555 no C41 C7 C8 C3 -170.9(5) 1_555 1_555 1_555 1_555 no C6 C7 C41 C33 -139.4(5) 1_555 1_555 1_555 1_555 no C8 C7 C41 C33 30.9(8) 1_555 1_555 1_555 1_555 no C1 C9 C24 C23 107.7(6) 1_555 1_555 1_555 1_555 no C1 C9 C24 C25 -79.2(7) 1_555 1_555 1_555 1_555 no C2 C10 C11 C12 179.9(4) 1_555 1_555 1_555 1_555 no C2 C10 C15 C14 -179.9(4) 1_555 1_555 1_555 1_555 no O3 C18 C19 C27 171.9(4) 1_555 1_555 1_555 1_555 no C26 C18 C19 C20 -173.9(5) 1_555 1_555 1_555 1_555 no C26 C18 C19 C27 -2.0(6) 1_555 1_555 1_555 1_555 no O3 C18 C26 C39 -28.9(7) 1_555 1_555 1_555 1_555 no C19 C18 C26 C39 145.0(5) 1_555 1_555 1_555 1_555 no C27 C19 C20 C21 7.5(3) 1_555 1_555 1_555 1_555 no C27 C19 C20 C25 -172.5(3) 1_555 1_555 1_555 1_555 no C18 C19 C27 C28 4.1(4) 1_555 1_555 1_555 1_555 no C18 C19 C27 C29 -118.0(3) 1_555 1_555 1_555 1_555 no C18 C19 C27 C30 123.7(3) 1_555 1_555 1_555 1_555 no C20 C19 C27 C28 174.7(3) 1_555 1_555 1_555 1_555 no C20 C19 C27 C29 52.6(4) 1_555 1_555 1_555 1_555 no C20 C19 C27 C30 -65.6(4) 1_555 1_555 1_555 1_555 no O5 C23 C24 C9 -6.4(4) 1_555 1_555 1_555 1_555 no C22 C23 C24 C9 173.6(4) 1_555 1_555 1_555 1_555 no C9 C24 C25 O3 6.3(4) 1_555 1_555 1_555 1_555 no C9 C24 C25 C20 -173.7(4) 1_555 1_555 1_555 1_555 no C18 C26 C39 C38 -92.3(6) 1_555 1_555 1_555 1_555 no C18 C26 C39 C40 88.9(6) 1_555 1_555 1_555 1_555 no O6 C33 C34 C42 175.9(3) 1_555 1_555 1_555 1_555 no C41 C33 C34 C35 -176.0(6) 1_555 1_555 1_555 1_555 no C41 C33 C34 C42 -0.1(6) 1_555 1_555 1_555 1_555 no O6 C33 C41 C7 -99.7(6) 1_555 1_555 1_555 1_555 no C34 C33 C41 C7 76.4(8) 1_555 1_555 1_555 1_555 no C42 C34 C35 C36 4.1(3) 1_555 1_555 1_555 1_555 no C42 C34 C35 C40 -175.9(3) 1_555 1_555 1_555 1_555 no C33 C34 C42 C43 -116.4(3) 1_555 1_555 1_555 1_555 no C33 C34 C42 C45 125.1(3) 1_555 1_555 1_555 1_555 no C33 C34 C42 C44 3.5(4) 1_555 1_555 1_555 1_555 no C35 C34 C42 C43 58.6(4) 1_555 1_555 1_555 1_555 no C35 C34 C42 C45 -59.9(4) 1_555 1_555 1_555 1_555 no C35 C34 C42 C44 178.6(3) 1_555 1_555 1_555 1_555 no O8 C38 C39 C26 1.2(4) 1_555 1_555 1_555 1_555 no C37 C38 C39 C26 -178.8(4) 1_555 1_555 1_555 1_555 no C26 C39 C40 O6 -1.1(4) 1_555 1_555 1_555 1_555 no #Data for compound 12 data_DDB78 _database_code_CSD 177626 _audit_creation_method 'RAELSPUB and manual entry' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H50 Br1 N1 O8' _chemical_formula_iupac ? _chemical_formula_weight 836.8 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 14.222(4) _cell_length_b 23.339(4) _cell_length_c 13.043(4) _cell_angle_alpha 90 _cell_angle_beta 106.52(1) _cell_angle_gamma 90 _cell_volume 4151(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 18 _cell_measurement_theta_max 21 _cell_measurement_temperature 294 _exptl_crystal_description tabular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.34 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752.0 _exptl_absorpt_coefficient_mu 1.780 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.71 _exptl_absorpt_correction_T-max 0.85 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 4469 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_max 50 _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 14 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 23 _diffrn_reflns_l_min -12 _diffrn_reflns_l_max 12 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 16 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 4255 _reflns_number_gt 2746 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.066 _refine_ls_wR_factor_ref 0.084 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2746 _refine_ls_number_parameters 194 _refine_ls_goodness_of_fit_ref 2.57 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.76 _refine_diff_density_min -0.78 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol Br 0.2077(1) 0.2752(1) -0.0933(1) 0.175(1) Uani Br O1 0.3335(3) 0.0138(2) 0.0430(3) 0.061(2) Uani O O2 0.5380(3) -0.1399(2) 0.2322(3) 0.060(2) Uani O O3 0.8380(2) 0.1232(1) 0.2719(2) 0.0367(6) Uani O O4 0.8749(3) 0.1936(2) -0.0463(3) 0.0517(9) Uani O O5 0.5766(3) 0.2307(2) 0.0507(3) 0.0508(7) Uani O O6 0.8566(2) 0.0167(1) 0.3902(3) 0.0418(5) Uani O O7 0.8219(3) 0.0728(2) 0.7180(3) 0.061(2) Uani O O8 0.6005(3) -0.0672(2) 0.5035(3) 0.055(1) Uani O N 0.6349(3) 0.0610(2) 0.2693(3) 0.0378(6) Uani N C1 0.5870(4) 0.1099(3) 0.2225(4) 0.0392(7) Uani C C2 0.4966(5) 0.0952(3) 0.1547(4) 0.0441(7) Uani C C3 0.4888(4) 0.0334(2) 0.1605(4) 0.0452(8) Uani C C4 0.4186(5) -0.0065(3) 0.1134(4) 0.053(1) Uani C C5 0.4350(5) -0.0642(3) 0.1372(4) 0.056(1) Uani C C6 0.5234(5) -0.0808(3) 0.2095(4) 0.052(1) Uani C C7 0.5977(5) -0.0441(3) 0.2604(4) 0.0451(7) Uani C C8 0.5765(4) 0.0138(3) 0.2327(4) 0.0414(6) Uani C C9 0.6387(5) 0.1663(3) 0.2393(5) 0.0394(6) Uani C C10 0.4186(4) 0.1357(2) 0.0997(4) 0.041(2) Uani C C11 0.3828(4) 0.1329(2) -0.0109(5) 0.057(2) Uani C C12 0.3201(4) 0.1742(3) -0.0688(5) 0.090(3) Uani C C13 0.2933(4) 0.2185(3) -0.0149(4) 0.101(1) Uani C C14 0.3265(4) 0.2233(3) 0.0937(5) 0.078(2) Uani C C15 0.3891(4) 0.1817(3) 0.1504(5) 0.050(2) Uani C C16 0.2789(6) -0.0240(4) -0.0396(6) 0.078(3) Uani C C17 0.4819(7) -0.1622(4) 0.2969(7) 0.085(3) Uani C C18 0.9297(3) 0.1067(2) 0.2628(4) 0.0395(6) Uani C C19 0.9450(3) 0.1259(2) 0.1716(4) 0.0417(5) Uani C C20 0.8541(3) 0.1583(1) 0.1152(3) 0.0406(5) Uani C C21 0.8184(3) 0.1882(1) 0.0228(3) 0.0454(6) Uani C C22 0.7254(4) 0.2130(1) -0.0009(4) 0.0478(7) Uani C C23 0.6687(4) 0.2072(1) 0.0698(4) 0.0447(6) Uani C C24 0.7015(3) 0.1772(1) 0.1651(3) 0.0392(6) Uani C C25 0.7937(3) 0.1544(1) 0.1814(3) 0.0376(6) Uani C C26 0.9860(5) 0.0712(3) 0.3581(5) 0.0436(6) Uani C C27 1.0396(3) 0.1197(2) 0.1350(3) 0.049(2) Uani C C28 1.1204(5) 0.0876(3) 0.2177(5) 0.071(2) Uani C C29 1.0768(5) 0.1793(2) 0.1163(5) 0.064(3) Uani C C30 1.0119(5) 0.0863(3) 0.0297(4) 0.069(2) Uani C C31 0.8415(6) 0.2271(3) -0.1415(6) 0.066(3) Uani C C32 0.5362(6) 0.2616(4) -0.0448(7) 0.080(3) Uani C C33 0.9288(3) 0.0571(2) 0.4357(4) 0.0434(6) Uani C C34 0.9227(3) 0.0752(2) 0.5316(4) 0.0471(7) Uani C C35 0.8378(3) 0.0434(2) 0.5508(3) 0.0472(7) Uani C C36 0.7903(3) 0.0399(2) 0.6274(3) 0.053(1) Uani C C37 0.7103(3) 0.0030(2) 0.6137(4) 0.054(1) Uani C C38 0.6788(3) -0.0302(2) 0.5214(4) 0.0504(8) Uani C C39 0.7246(3) -0.0282(2) 0.4408(4) 0.0455(6) Uani C C40 0.8025(3) 0.0092(2) 0.4615(3) 0.0437(5) Uani C C41 0.9813(3) 0.1238(2) 0.6030(3) 0.053(2) Uani C C42 1.0587(5) 0.1503(3) 0.5563(5) 0.071(3) Uani C C43 1.0314(5) 0.0992(3) 0.7138(5) 0.071(2) Uani C C44 0.9079(5) 0.1700(3) 0.6126(5) 0.071(3) Uani C C45 0.7724(6) 0.0690(4) 0.7970(6) 0.078(3) Uani C C46 0.5494(7) -0.0713(4) 0.5820(7) 0.089(3) Uani C C47 0.6926(5) -0.0639(3) 0.3398(5) 0.0465(7) Uani C HN 0.7017 0.0599 0.3216 0.037 Uani H HC5 0.3842 -0.0934 0.1032 0.064 Uani H H1C9 0.6818 0.1678 0.3146 0.039 Uani H H2C9 0.5882 0.1973 0.2281 0.044 Uani H HC11 0.4028 0.1002 -0.0496 0.056 Uani H HC12 0.2949 0.1715 -0.1485 0.116 Uani H HC14 0.3059 0.2562 0.1315 0.094 Uani H HC15 0.4138 0.1848 0.2301 0.048 Uani H H1C16 0.2193 -0.0037 -0.0843 0.078 Uani H H2C16 0.3209 -0.0359 -0.0857 0.078 Uani H H3C16 0.2584 -0.0587 -0.0064 0.078 Uani H H1C17 0.4962 -0.2040 0.3093 0.085 Uani H H2C17 0.4994 -0.1417 0.3670 0.085 Uani H H3C17 0.4105 -0.1568 0.2600 0.085 Uani H HC22 0.6993 0.2350 -0.0689 0.054 Uani H H1C26 1.0459 0.0931 0.3972 0.047 Uani H H2C26 1.0060 0.0345 0.3309 0.047 Uani H H1C28 1.1798 0.0845 0.1916 0.092 Uani H H2C28 1.1374 0.1090 0.2870 0.075 Uani H H3C28 1.0967 0.0484 0.2287 0.081 Uani H H1C29 1.1376 0.1753 0.0928 0.082 Uani H H2C29 1.0253 0.1996 0.0596 0.068 Uani H H3C29 1.0920 0.2018 0.1842 0.076 Uani H H1C30 1.0712 0.0815 0.0038 0.090 Uani H H2C30 0.9861 0.0477 0.0415 0.084 Uani H H3C30 0.9603 0.1077 -0.0249 0.071 Uani H H1C31 0.8918 0.2262 -0.1818 0.066 Uani H H2C31 0.7783 0.2110 -0.1873 0.066 Uani H H3C31 0.8311 0.2676 -0.1221 0.066 Uani H H1C32 0.4694 0.2757 -0.0465 0.080 Uani H H2C32 0.5794 0.2949 -0.0480 0.080 Uani H H3C32 0.5311 0.2359 -0.1075 0.080 Uani H HC37 0.6755 0.0005 0.6702 0.060 Uani H H1C42 1.0945 0.1813 0.6049 0.089 Uani H H2C42 1.1063 0.1200 0.5493 0.078 Uani H H3C42 1.0259 0.1668 0.4843 0.077 Uani H H1C43 1.0696 0.1301 0.7608 0.089 Uani H H2C43 0.9806 0.0838 0.7459 0.075 Uani H H3C43 1.0769 0.0676 0.7071 0.080 Uani H H1C44 0.9436 0.2021 0.6583 0.090 Uani H H2C44 0.8732 0.1851 0.5398 0.080 Uani H H3C44 0.8590 0.1532 0.6458 0.075 Uani H H1C45 0.8039 0.0954 0.8574 0.078 Uani H H2C45 0.7022 0.0802 0.7656 0.078 Uani H H3C45 0.7759 0.0288 0.8241 0.078 Uani H H1C46 0.4948 -0.0997 0.5582 0.089 Uani H H2C46 0.5955 -0.0842 0.6512 0.089 Uani H H3C46 0.5218 -0.0330 0.5919 0.089 Uani H H1C47 0.6834 -0.1043 0.3607 0.052 Uani H H2C47 0.7458 -0.0625 0.3036 0.046 Uani H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Br 0.187(2) 0.207(2) 0.139(1) 0.141(1) 0.058(1) 0.088(1) Br O1 0.043(1) 0.076(2) 0.059(2) -0.010(1) 0.0081(9) -0.003(2) O O2 0.068(2) 0.046(1) 0.072(2) -0.011(1) 0.030(2) -0.005(1) O O3 0.0375(8) 0.0391(9) 0.0348(8) 0.0034(7) 0.0124(6) 0.0009(6) O O4 0.059(1) 0.058(1) 0.044(1) -0.002(1) 0.0239(9) 0.0068(9) O O5 0.049(1) 0.051(1) 0.052(1) 0.011(1) 0.0128(8) 0.014(1) O O6 0.0421(7) 0.0430(8) 0.041(1) 0.0068(7) 0.0126(6) 0.0063(6) O O7 0.070(2) 0.079(2) 0.034(1) -0.005(1) 0.0153(7) 0.0045(7) O O8 0.063(2) 0.053(1) 0.055(1) -0.002(1) 0.027(1) 0.0108(9) O N 0.0383(8) 0.0402(8) 0.0365(7) 0.0026(6) 0.0134(6) 0.0009(6) N C1 0.0373(8) 0.0427(8) 0.0389(8) 0.0044(7) 0.0127(6) 0.0018(6) C C2 0.0373(9) 0.051(1) 0.0440(9) 0.0032(7) 0.0111(6) 0.0026(8) C C3 0.0398(9) 0.051(1) 0.0448(9) -0.0020(7) 0.0123(6) -0.0008(8) C C4 0.044(1) 0.060(1) 0.053(1) -0.0083(9) 0.0126(7) -0.004(1) C C5 0.052(1) 0.057(1) 0.059(2) -0.013(1) 0.018(1) -0.007(1) C C6 0.055(1) 0.0471(9) 0.058(1) -0.0087(9) 0.022(1) -0.0044(9) C C7 0.0484(9) 0.0419(8) 0.0482(9) -0.0024(7) 0.0188(7) -0.0005(7) C C8 0.0413(8) 0.0432(8) 0.0415(8) -0.0006(6) 0.0147(5) -0.0005(7) C C9 0.0396(8) 0.0401(9) 0.0404(8) 0.0062(7) 0.0143(6) 0.0023(7) C C10 0.029(2) 0.055(2) 0.038(2) -0.002(2) 0.012(2) 0.003(2) C C11 0.043(2) 0.089(2) 0.038(2) 0.012(2) 0.010(2) 0.009(2) C C12 0.078(3) 0.134(3) 0.054(2) 0.047(3) 0.015(2) 0.029(2) C C13 0.099(2) 0.123(2) 0.083(1) 0.062(1) 0.032(1) 0.041(1) C C14 0.079(3) 0.079(2) 0.086(1) 0.033(2) 0.038(3) 0.021(2) C C15 0.044(2) 0.055(2) 0.058(2) 0.004(2) 0.024(2) 0.003(2) C C16 0.064(6) 0.108(8) 0.053(5) -0.025(5) 0.003(4) -0.017(5) C C17 0.094(7) 0.067(6) 0.102(7) 0.005(6) 0.038(6) 0.025(6) C C18 0.0376(8) 0.0431(9) 0.0396(9) 0.0037(7) 0.0138(7) 0.0013(6) C C19 0.0409(8) 0.045(1) 0.0422(9) 0.0024(6) 0.0177(7) 0.0008(6) C C20 0.0434(7) 0.0434(9) 0.0380(8) 0.0020(6) 0.0164(6) 0.0025(6) C C21 0.0507(9) 0.049(1) 0.0396(8) 0.0014(6) 0.0180(6) 0.0062(7) C C22 0.052(1) 0.051(1) 0.0415(9) 0.0043(7) 0.0151(6) 0.0109(8) C C23 0.0464(8) 0.046(1) 0.0424(8) 0.0068(7) 0.0132(6) 0.0092(7) C C24 0.0409(8) 0.0399(9) 0.0381(7) 0.0053(6) 0.0132(6) 0.0040(7) C C25 0.0397(8) 0.0393(9) 0.0355(7) 0.0034(6) 0.0135(6) 0.0021(6) C C26 0.0378(9) 0.049(1) 0.044(1) 0.0060(7) 0.0116(7) 0.0043(7) C C27 0.044(3) 0.052(3) 0.055(3) 0.004(2) 0.020(2) 0.004(2) C C28 0.050(3) 0.092(6) 0.076(4) 0.022(3) 0.027(3) 0.026(4) C C29 0.050(4) 0.072(4) 0.072(5) -0.015(4) 0.020(4) 0.015(3) C C30 0.074(5) 0.076(5) 0.067(4) 0.010(4) 0.035(3) -0.013(4) C C31 0.090(6) 0.077(6) 0.039(5) 0.018(5) 0.029(4) 0.026(4) C C32 0.077(6) 0.091(7) 0.075(6) 0.037(5) 0.027(5) 0.044(5) C C33 0.0404(8) 0.049(1) 0.040(1) 0.0056(7) 0.0095(7) 0.0060(7) C C34 0.0455(8) 0.057(1) 0.036(1) 0.0025(7) 0.0078(7) 0.0056(7) C C35 0.0500(9) 0.055(1) 0.036(1) 0.0028(7) 0.0113(6) 0.0076(6) C C36 0.060(1) 0.064(1) 0.036(1) -0.0001(9) 0.0150(6) 0.0080(6) C C37 0.063(1) 0.062(1) 0.041(1) 0.000(1) 0.0205(7) 0.0104(7) C C38 0.058(1) 0.052(1) 0.046(1) 0.0009(8) 0.0209(7) 0.0104(7) C C39 0.0505(8) 0.0443(8) 0.0442(9) 0.0035(6) 0.0174(6) 0.0083(6) C C40 0.0464(7) 0.0461(8) 0.0393(9) 0.0050(6) 0.0133(5) 0.0080(6) C C41 0.055(3) 0.049(3) 0.059(3) 0.002(2) 0.023(2) 0.000(2) C C42 0.071(4) 0.069(5) 0.080(5) -0.017(4) 0.035(4) -0.006(4) C C43 0.067(5) 0.084(6) 0.057(4) -0.003(3) 0.011(3) 0.001(3) C C44 0.083(5) 0.047(4) 0.090(5) 0.008(3) 0.040(4) -0.008(3) C C45 0.096(7) 0.095(7) 0.056(5) -0.007(6) 0.043(5) -0.018(5) C C46 0.101(7) 0.103(8) 0.080(6) -0.036(6) 0.053(6) -0.009(6) C C47 0.052(1) 0.0397(8) 0.051(1) 0.0021(6) 0.0203(7) 0.0047(6) C # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br C13 1.889(8) 1_555 1_555 no O1 C4 1.378(8) 1_555 1_555 no O1 C16 1.439(8) 1_555 1_555 no O2 C6 1.413(8) 1_555 1_555 no O2 C17 1.415(8) 1_555 1_555 no O3 C18 1.396(5) 1_555 1_555 no O3 C25 1.378(5) 1_555 1_555 no O4 C21 1.374(5) 1_555 1_555 no O4 C31 1.430(7) 1_555 1_555 no O5 C23 1.376(5) 1_555 1_555 no O5 C32 1.412(8) 1_555 1_555 no O6 C33 1.396(5) 1_555 1_555 no O6 C40 1.378(5) 1_555 1_555 no O7 C36 1.374(5) 1_555 1_555 no O7 C45 1.406(8) 1_555 1_555 no O8 C38 1.376(5) 1_555 1_555 no O8 C46 1.418(8) 1_555 1_555 no N C1 1.378(7) 1_555 1_555 no N C8 1.380(8) 1_555 1_555 no C1 C2 1.380(8) 1_555 1_555 no C1 C9 1.494(9) 1_555 1_555 no C2 C3 1.449(8) 1_555 1_555 no C2 C10 1.478(9) 1_555 1_555 no C3 C4 1.377(4) 1_555 1_555 no C3 C8 1.409(8) 1_555 1_555 no C4 C5 1.386(9) 1_555 1_555 no C5 C6 1.395(9) 1_555 1_555 no C6 C7 1.376(9) 1_555 1_555 no C7 C8 1.409(9) 1_555 1_555 no C7 C47 1.520(9) 1_555 1_555 no C9 C24 1.514(7) 1_555 1_555 no C10 C11 1.387(6) 1_555 1_555 no C10 C15 1.387(6) 1_555 1_555 no C11 C12 1.382(7) 1_555 1_555 no C12 C13 1.365(7) 1_555 1_555 no C13 C14 1.365(7) 1_555 1_555 no C14 C15 1.382(7) 1_555 1_555 no C18 C19 1.345(6) 1_555 1_555 no C18 C26 1.519(8) 1_555 1_555 no C19 C20 1.498(6) 1_555 1_555 no C19 C27 1.557(6) 1_555 1_555 no C20 C21 1.359(2) 1_555 1_555 no C20 C25 1.384(6) 1_555 1_555 no C21 C22 1.396(6) 1_555 1_555 no C22 C23 1.394(6) 1_555 1_555 no C23 C24 1.387(6) 1_555 1_555 no C24 C25 1.375(6) 1_555 1_555 no C26 C33 1.505(8) 1_555 1_555 no C27 C28 1.531(3) 1_555 1_555 no C27 C29 1.531(3) 1_555 1_555 no C27 C30 1.531(3) 1_555 1_555 no C33 C34 1.345(6) 1_555 1_555 no C34 C35 1.498(6) 1_555 1_555 no C34 C41 1.552(6) 1_555 1_555 no C35 C36 1.359(2) 1_555 1_555 no C35 C40 1.384(6) 1_555 1_555 no C36 C37 1.396(6) 1_555 1_555 no C37 C38 1.394(6) 1_555 1_555 no C38 C39 1.387(6) 1_555 1_555 no C39 C40 1.375(6) 1_555 1_555 no C39 C47 1.514(8) 1_555 1_555 no C41 C42 1.531(3) 1_555 1_555 no C41 C43 1.531(3) 1_555 1_555 no C41 C44 1.531(3) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 O1 C16 118.2(5) 1_555 1_555 1_555 no C6 O2 C17 114.2(4) 1_555 1_555 1_555 no C18 O3 C25 106.4(3) 1_555 1_555 1_555 no C21 O4 C31 120.6(4) 1_555 1_555 1_555 no C23 O5 C32 119.4(5) 1_555 1_555 1_555 no C33 O6 C40 106.4(3) 1_555 1_555 1_555 no C36 O7 C45 119.0(4) 1_555 1_555 1_555 no C38 O8 C46 118.4(5) 1_555 1_555 1_555 no C1 N C8 109.5(5) 1_555 1_555 1_555 no N C1 C2 109.4(6) 1_555 1_555 1_555 no N C1 C9 120.2(5) 1_555 1_555 1_555 no C2 C1 C9 130.0(6) 1_555 1_555 1_555 no C1 C2 C3 106.5(6) 1_555 1_555 1_555 no C1 C2 C10 125.9(6) 1_555 1_555 1_555 no C3 C2 C10 127.1(6) 1_555 1_555 1_555 no C2 C3 C4 135.0(7) 1_555 1_555 1_555 no C2 C3 C8 107.0(6) 1_555 1_555 1_555 no C4 C3 C8 118.0(5) 1_555 1_555 1_555 no O1 C4 C3 116.9(5) 1_555 1_555 1_555 no O1 C4 C5 122.9(6) 1_555 1_555 1_555 no C3 C4 C5 120.2(7) 1_555 1_555 1_555 no C4 C5 C6 119.0(7) 1_555 1_555 1_555 no O2 C6 C5 117.6(6) 1_555 1_555 1_555 no O2 C6 C7 117.4(6) 1_555 1_555 1_555 no C5 C6 C7 125.0(7) 1_555 1_555 1_555 no C6 C7 C8 113.2(6) 1_555 1_555 1_555 no C6 C7 C47 123.4(6) 1_555 1_555 1_555 no C8 C7 C47 123.4(6) 1_555 1_555 1_555 no N C8 C3 107.6(5) 1_555 1_555 1_555 no N C8 C7 127.8(6) 1_555 1_555 1_555 no C3 C8 C7 124.6(6) 1_555 1_555 1_555 no C1 C9 C24 114.2(4) 1_555 1_555 1_555 no C2 C10 C11 118.6(4) 1_555 1_555 1_555 no C2 C10 C15 123.3(4) 1_555 1_555 1_555 no C11 C10 C15 117.4(7) 1_555 1_555 1_555 no C10 C11 C12 121.7(5) 1_555 1_555 1_555 no C11 C12 C13 118.6(6) 1_555 1_555 1_555 no Br C13 C12 118.9(4) 1_555 1_555 1_555 no Br C13 C14 118.9(4) 1_555 1_555 1_555 no C12 C13 C14 122.1(8) 1_555 1_555 1_555 no C13 C14 C15 118.6(6) 1_555 1_555 1_555 no C10 C15 C14 121.7(5) 1_555 1_555 1_555 no O3 C18 C19 112.0(4) 1_555 1_555 1_555 no O3 C18 C26 111.6(4) 1_555 1_555 1_555 no C19 C18 C26 136.4(5) 1_555 1_555 1_555 no C18 C19 C20 105.5(4) 1_555 1_555 1_555 no C18 C19 C27 127.7(4) 1_555 1_555 1_555 no C20 C19 C27 126.6(4) 1_555 1_555 1_555 no C19 C20 C21 138.3(4) 1_555 1_555 1_555 no C19 C20 C25 105.2(4) 1_555 1_555 1_555 no C21 C20 C25 116.5(4) 1_555 1_555 1_555 no O4 C21 C20 119.2(3) 1_555 1_555 1_555 no O4 C21 C22 120.7(4) 1_555 1_555 1_555 no C20 C21 C22 120.1(4) 1_555 1_555 1_555 no C21 C22 C23 120.3(4) 1_555 1_555 1_555 no O5 C23 C22 122.8(4) 1_555 1_555 1_555 no O5 C23 C24 115.1(4) 1_555 1_555 1_555 no C22 C23 C24 122.0(5) 1_555 1_555 1_555 no C9 C24 C23 123.3(5) 1_555 1_555 1_555 no C9 C24 C25 123.1(4) 1_555 1_555 1_555 no C23 C24 C25 113.5(4) 1_555 1_555 1_555 no O3 C25 C20 110.8(4) 1_555 1_555 1_555 no O3 C25 C24 121.4(4) 1_555 1_555 1_555 no C20 C25 C24 127.7(4) 1_555 1_555 1_555 no C18 C26 C33 114.2(5) 1_555 1_555 1_555 no C19 C27 C28 111.7(4) 1_555 1_555 1_555 no C19 C27 C29 109.5(3) 1_555 1_555 1_555 no C19 C27 C30 107.3(3) 1_555 1_555 1_555 no C28 C27 C29 109.4(0) 1_555 1_555 1_555 no C28 C27 C30 109.4(0) 1_555 1_555 1_555 no C29 C27 C30 109.4(0) 1_555 1_555 1_555 no O6 C33 C26 109.5(4) 1_555 1_555 1_555 no O6 C33 C34 112.0(4) 1_555 1_555 1_555 no C26 C33 C34 138.3(5) 1_555 1_555 1_555 no C33 C34 C35 105.5(4) 1_555 1_555 1_555 no C33 C34 C41 128.4(4) 1_555 1_555 1_555 no C35 C34 C41 125.6(4) 1_555 1_555 1_555 no C34 C35 C36 138.3(4) 1_555 1_555 1_555 no C34 C35 C40 105.2(4) 1_555 1_555 1_555 no C36 C35 C40 116.5(4) 1_555 1_555 1_555 no O7 C36 C35 119.2(3) 1_555 1_555 1_555 no O7 C36 C37 120.7(4) 1_555 1_555 1_555 no C35 C36 C37 120.1(4) 1_555 1_555 1_555 no C36 C37 C38 120.3(4) 1_555 1_555 1_555 no O8 C38 C37 122.8(4) 1_555 1_555 1_555 no O8 C38 C39 115.1(4) 1_555 1_555 1_555 no C37 C38 C39 122.0(5) 1_555 1_555 1_555 no C38 C39 C40 113.5(4) 1_555 1_555 1_555 no C38 C39 C47 123.4(5) 1_555 1_555 1_555 no C40 C39 C47 123.1(5) 1_555 1_555 1_555 no O6 C40 C35 110.8(4) 1_555 1_555 1_555 no O6 C40 C39 121.4(4) 1_555 1_555 1_555 no C35 C40 C39 127.7(4) 1_555 1_555 1_555 no C34 C41 C42 112.4(4) 1_555 1_555 1_555 no C34 C41 C43 108.6(4) 1_555 1_555 1_555 no C34 C41 C44 107.5(4) 1_555 1_555 1_555 no C42 C41 C43 109.4(0) 1_555 1_555 1_555 no C42 C41 C44 109.4(0) 1_555 1_555 1_555 no C43 C41 C44 109.4(0) 1_555 1_555 1_555 no C7 C47 C39 114.5(5) 1_555 1_555 1_555 no 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 C16 O1 C4 C3 153.8(4) 1_555 1_555 1_555 1_555 no C16 O1 C4 C5 -26.2(4) 1_555 1_555 1_555 1_555 no C17 O2 C6 C5 -72.9(5) 1_555 1_555 1_555 1_555 no C17 O2 C6 C7 107.1(5) 1_555 1_555 1_555 1_555 no C25 O3 C18 C26 -179.5(3) 1_555 1_555 1_555 1_555 no C31 O4 C21 C20 -176.9(4) 1_555 1_555 1_555 1_555 no C31 O4 C21 C22 3.1(4) 1_555 1_555 1_555 1_555 no C32 O5 C23 C22 0.7(5) 1_555 1_555 1_555 1_555 no C32 O5 C23 C24 -179.3(5) 1_555 1_555 1_555 1_555 no C40 O6 C33 C26 -175.4(3) 1_555 1_555 1_555 1_555 no C45 O7 C36 C37 -0.1(5) 1_555 1_555 1_555 1_555 no C46 O8 C38 C37 0.5(5) 1_555 1_555 1_555 1_555 no C46 O8 C38 C39 -179.5(5) 1_555 1_555 1_555 1_555 no C8 N C1 C9 -173.3(3) 1_555 1_555 1_555 1_555 no N C1 C2 C10 172.3(3) 1_555 1_555 1_555 1_555 no C9 C1 C2 C3 172.4(4) 1_555 1_555 1_555 1_555 no C9 C1 C2 C10 -15.2(4) 1_555 1_555 1_555 1_555 no N C1 C9 C24 83.3(5) 1_555 1_555 1_555 1_555 no C2 C1 C9 C24 -88.4(5) 1_555 1_555 1_555 1_555 no C10 C2 C3 C4 7.8(3) 1_555 1_555 1_555 1_555 no C10 C2 C3 C8 -172.2(3) 1_555 1_555 1_555 1_555 no C1 C2 C10 C11 123.9(3) 1_555 1_555 1_555 1_555 no C1 C2 C10 C15 -46.5(4) 1_555 1_555 1_555 1_555 no C3 C2 C10 C11 -65.4(3) 1_555 1_555 1_555 1_555 no C3 C2 C10 C15 124.3(3) 1_555 1_555 1_555 1_555 no O2 C6 C7 C47 -0.9(3) 1_555 1_555 1_555 1_555 no C5 C6 C7 C47 179.1(3) 1_555 1_555 1_555 1_555 no C47 C7 C8 N 0.9(3) 1_555 1_555 1_555 1_555 no C47 C7 C8 C3 -179.1(3) 1_555 1_555 1_555 1_555 no C6 C7 C47 C39 -134.7(4) 1_555 1_555 1_555 1_555 no C8 C7 C47 C39 44.4(6) 1_555 1_555 1_555 1_555 no C1 C9 C24 C23 94.7(5) 1_555 1_555 1_555 1_555 no C1 C9 C24 C25 -79.9(5) 1_555 1_555 1_555 1_555 no C2 C10 C11 C12 -170.9(4) 1_555 1_555 1_555 1_555 no C2 C10 C15 C14 170.5(4) 1_555 1_555 1_555 1_555 no O3 C18 C19 C27 176.2(3) 1_555 1_555 1_555 1_555 no C26 C18 C19 C20 179.3(4) 1_555 1_555 1_555 1_555 no C26 C18 C19 C27 -4.5(5) 1_555 1_555 1_555 1_555 no O3 C18 C26 C33 5.2(5) 1_555 1_555 1_555 1_555 no C19 C18 C26 C33 -174.2(3) 1_555 1_555 1_555 1_555 no C27 C19 C20 C21 3.8(3) 1_555 1_555 1_555 1_555 no C27 C19 C20 C25 -176.2(3) 1_555 1_555 1_555 1_555 no C18 C19 C27 C28 -0.1(3) 1_555 1_555 1_555 1_555 no C18 C19 C27 C29 -121.5(3) 1_555 1_555 1_555 1_555 no C18 C19 C27 C30 119.8(3) 1_555 1_555 1_555 1_555 no C20 C19 C27 C28 175.3(2) 1_555 1_555 1_555 1_555 no C20 C19 C27 C29 53.9(3) 1_555 1_555 1_555 1_555 no C20 C19 C27 C30 -64.8(3) 1_555 1_555 1_555 1_555 no O5 C23 C24 C9 4.9(3) 1_555 1_555 1_555 1_555 no C22 C23 C24 C9 -175.1(3) 1_555 1_555 1_555 1_555 no C9 C24 C25 O3 -4.9(3) 1_555 1_555 1_555 1_555 no C9 C24 C25 C20 175.1(3) 1_555 1_555 1_555 1_555 no C18 C26 C33 O6 71.7(5) 1_555 1_555 1_555 1_555 no C18 C26 C33 C34 -101.9(5) 1_555 1_555 1_555 1_555 no O6 C33 C34 C41 -173.2(3) 1_555 1_555 1_555 1_555 no C26 C33 C34 C35 173.5(4) 1_555 1_555 1_555 1_555 no C26 C33 C34 C41 0.3(5) 1_555 1_555 1_555 1_555 no C41 C34 C35 C36 -6.5(3) 1_555 1_555 1_555 1_555 no C41 C34 C35 C40 173.5(3) 1_555 1_555 1_555 1_555 no C33 C34 C41 C42 -3.8(3) 1_555 1_555 1_555 1_555 no C33 C34 C41 C43 -125.0(3) 1_555 1_555 1_555 1_555 no C33 C34 C41 C44 116.7(3) 1_555 1_555 1_555 1_555 no C35 C34 C41 C42 -175.8(2) 1_555 1_555 1_555 1_555 no C35 C34 C41 C43 63.1(3) 1_555 1_555 1_555 1_555 no C35 C34 C41 C44 -55.3(3) 1_555 1_555 1_555 1_555 no O8 C38 C39 C47 -0.2(3) 1_555 1_555 1_555 1_555 no C37 C38 C39 C47 179.8(3) 1_555 1_555 1_555 1_555 no C47 C39 C40 O6 0.2(3) 1_555 1_555 1_555 1_555 no C47 C39 C40 C35 -179.8(3) 1_555 1_555 1_555 1_555 no C38 C39 C47 C7 73.3(5) 1_555 1_555 1_555 1_555 no C40 C39 C47 C7 -107.0(4) 1_555 1_555 1_555 1_555 no