# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2004 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _audit_creation_date 10-02-04 _publ_contact_author_name 'Nicola Armaroli' _publ_contact_author_address ; Istituto per la Sintesi Organica e la Fotoreattivitą del CNR Via Gobetti 101 Bologna I-40129 ITALY ; _publ_contact_author_email ARMAROLI@ISOF.CNR.IT _publ_contact_letter ; ; _publ_requested_category FM _publ_section_title ; Electronic properties of multichromophoric OPV and OPE arrays constructed on the upper-rim of a calix[4]arene core ; loop_ _publ_author_name _publ_author_address 'ARMAROLI Nicola' ; Istituto per la Sintesi Organica e la Fotoreattivita, Laboratorio di Fotochimica, Consiglio Nazionale della Ricerche, via Gobetti 101 40129 Bologna, Italy ; 'ACCORSI Gianluca' ; Istituto per la Sintesi Organica e la Fotoreattivita, Laboratorio di Fotochimica, Consiglio Nazionale della Ricerche, via Gobetti 101 40129 Bologna, Italy ; 'RIO Yannick' ; Istituto per la Sintesi Organica e la Fotoreattivita, Laboratorio di Fotochimica, Consiglio Nazionale della Ricerche, via Gobetti 101 40129 Bologna, Italy ; 'CERONO Paola' ; Dipartimento di Chimica G. Ciamician, Universita di Bologna, via Selmi 2, 40126 Bologna, Italy ; 'VICINELLI Veronica' ; Dipartimento di Chimica G. Ciamician, Universita di Bologna, via Selmi 2, 40126 Bologna, Italy ; 'WELTER Richard' ; Laboratoire DECMET, UMR CNRS 7513 Universit\'e Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG France ; ; G.Tao ; ; Institut de Physique et Chimie des Materiaux de Strasbourg, Groupe des Materiaux Organiques, Universite Louis Pasteur et CNRS (UMR 7504), 23 rue du Loess, 67037 Strasbourg, France. ; 'SADDIK Mohamed' ; Institut de Physique et Chimie des Materiaux de Strasbourg, Groupe des Materiaux Organiques, Universite Louis Pasteur et CNRS (UMR 7504), 23 rue du Loess, 67037 Strasbourg, France. ; 'HOLLER Michel' ; Institut de Physique et Chimie des Materiaux de Strasbourg, Groupe des Materiaux Organiques, Universite Louis Pasteur et CNRS (UMR 7504), 23 rue du Loess, 67037 Strasbourg, France. ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. A.L. Spek, PLATON 98, Utrecht University, The Netherland, 1998. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. University of Gottingen. Germany. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; data_wel1 _database_code_depnum_ccdc_archive 'CCDC 231569' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C228 H218 O13' _chemical_formula_sum 'C228 H218 O13' _chemical_formula_weight 3166.02 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 0.0000 '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' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/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 35.96(3) _cell_length_b 24.41(2) _cell_length_c 25.89(2) _cell_angle_alpha 90.00 _cell_angle_beta 126.99(5) _cell_angle_gamma 90.00 _cell_volume 18150(24) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 62995 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.159 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6760 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26465 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0834 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 30.01 _reflns_number_total 26465 _reflns_number_gt 14516 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0600P)^2^+60.4432P] 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 0.00035(5) _refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 26465 _refine_ls_number_parameters 1092 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.1941 _refine_ls_R_factor_gt 0.1119 _refine_ls_wR_factor_ref 0.2534 _refine_ls_wR_factor_gt 0.2164 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.002 _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 0.53306(7) 0.61180(8) 0.33098(9) 0.0357(5) Uani 1 1 d . . . O2 O 0.59595(7) 0.60055(8) 0.28012(10) 0.0352(5) Uani 1 1 d . . . O3 O 0.55925(8) 0.84608(9) 0.02825(11) 0.0419(5) Uani 1 1 d . . . O4 O 0.62240(8) 0.83744(9) -0.02150(10) 0.0425(5) Uani 1 1 d . . . O5 O 0.74540(7) 0.86211(8) 0.09094(10) 0.0366(5) Uani 1 1 d . . . O6 O 0.68093(7) 0.84802(9) 0.13895(10) 0.0408(5) Uani 1 1 d . . . C90 C 0.58464(9) 0.65570(11) 0.27404(13) 0.0310(6) Uani 1 1 d . . . C28 C 0.57279(10) 0.79173(12) 0.04028(14) 0.0342(6) Uani 1 1 d . . . C78 C 0.51520(10) 0.65830(11) 0.39584(13) 0.0313(6) Uani 1 1 d . . . C21 C 0.61087(10) 0.79856(12) -0.06720(13) 0.0337(6) Uani 1 1 d . . . C7 C 0.69972(11) 0.82175(12) 0.19701(14) 0.0368(7) Uani 1 1 d . . . C14 C 0.74085(10) 0.80587(12) 0.09409(14) 0.0335(6) Uani 1 1 d . . . C87 C 0.56700(10) 0.76773(12) 0.26037(14) 0.0356(6) Uani 1 1 d . . . C20 C 0.56777(10) 0.77223(12) -0.10069(13) 0.0335(6) Uani 1 1 d . . . C24 C 0.57314(10) 0.70303(12) 0.00104(14) 0.0346(6) Uani 1 1 d . . . H24 H 0.5652 0.6800 -0.0329 0.042 Uiso 1 1 calc . . . C6 C 0.74705(11) 0.80803(12) 0.23652(14) 0.0375(7) Uani 1 1 d . . . C12 C 0.71382(10) 0.71925(13) 0.04168(14) 0.0371(7) Uani 1 1 d . . . H12 H 0.6977 0.6983 0.0041 0.044 Uiso 1 1 calc . . . C112 C 0.65678(8) 0.61328(12) 0.26363(13) 0.0391(7) Uani 1 1 d D . . H11A H 0.6526 0.6527 0.2596 0.047 Uiso 1 1 calc . . . H11B H 0.6364 0.5974 0.2207 0.047 Uiso 1 1 calc . . . C19 C 0.55625(10) 0.73514(12) -0.14867(14) 0.0366(7) Uani 1 1 d . . . H19 H 0.5272 0.7183 -0.1722 0.044 Uiso 1 1 calc . . . C26 C 0.61112(10) 0.71732(13) 0.11426(14) 0.0366(7) Uani 1 1 d . . . H26 H 0.6285 0.7037 0.1563 0.044 Uiso 1 1 calc . . . C80 C 0.57661(11) 0.71147(12) 0.48794(14) 0.0381(7) Uani 1 1 d . . . C86 C 0.59051(10) 0.74282(13) 0.32117(14) 0.0373(7) Uani 1 1 d . . . H86 H 0.6007 0.7642 0.3572 0.045 Uiso 1 1 calc . . . C8 C 0.77654(11) 0.81653(13) 0.21359(15) 0.0391(7) Uani 1 1 d . . . H8A H 0.8085 0.8062 0.2476 0.047 Uiso 1 1 calc . . . H8B H 0.7762 0.8549 0.2037 0.047 Uiso 1 1 calc . . . C11 C 0.73378(11) 0.69322(12) 0.10080(15) 0.0377(7) Uani 1 1 d . . . C83 C 0.54657(10) 0.64503(11) 0.38240(13) 0.0319(6) Uani 1 1 d . . . C9 C 0.75785(10) 0.78210(12) 0.15355(14) 0.0357(6) Uani 1 1 d . . . C45 C 0.57546(12) 0.68478(14) -0.21306(16) 0.0433(7) Uani 1 1 d . . . C53 C 0.60709(11) 0.62414(13) 0.07421(14) 0.0376(7) Uani 1 1 d . . . C107 C 0.52522(9) 0.55521(11) 0.33792(15) 0.0400(7) Uani 1 1 d D . . H10A H 0.4996 0.5410 0.2961 0.048 Uiso 1 1 calc . . . H10B H 0.5164 0.5530 0.3666 0.048 Uiso 1 1 calc . . . C88 C 0.54951(10) 0.73443(12) 0.20660(14) 0.0354(6) Uani 1 1 d . . . H88 H 0.5318 0.7502 0.1657 0.042 Uiso 1 1 calc . . . C84 C 0.62081(10) 0.65996(13) 0.39434(14) 0.0370(7) Uani 1 1 d . . . H84A H 0.6245 0.6210 0.3913 0.044 Uiso 1 1 calc . . . H84B H 0.6514 0.6755 0.4258 0.044 Uiso 1 1 calc . . . C85 C 0.59887(9) 0.68668(12) 0.32854(13) 0.0335(6) Uani 1 1 d . . . C23 C 0.56070(10) 0.75799(12) -0.01142(14) 0.0335(6) Uani 1 1 d . . . C17 C 0.63208(11) 0.74558(13) -0.12364(15) 0.0389(7) Uani 1 1 d . . . H17 H 0.6538 0.7357 -0.1304 0.047 Uiso 1 1 calc . . . C15 C 0.69424(11) 0.80252(14) -0.02841(15) 0.0414(7) Uani 1 1 d . . . H15A H 0.6947 0.8420 -0.0238 0.050 Uiso 1 1 calc . . . H15B H 0.7115 0.7936 -0.0451 0.050 Uiso 1 1 calc . . . C18 C 0.58745(11) 0.72254(12) -0.16239(14) 0.0380(7) Uani 1 1 d . . . C99 C 0.56119(11) 0.82596(13) 0.25017(15) 0.0409(7) Uani 1 1 d . . . C22 C 0.53683(10) 0.78032(13) -0.07961(14) 0.0377(7) Uani 1 1 d . . . H22A H 0.5075 0.7615 -0.1094 0.045 Uiso 1 1 calc . . . H22B H 0.5303 0.8190 -0.0805 0.045 Uiso 1 1 calc . . . C2 C 0.66945(11) 0.80486(12) 0.21112(14) 0.0382(7) Uani 1 1 d . . . C79 C 0.53097(11) 0.69076(12) 0.44932(14) 0.0373(7) Uani 1 1 d . . . H79 H 0.5110 0.6990 0.4598 0.045 Uiso 1 1 calc . . . C10 C 0.75468(11) 0.72571(13) 0.15629(15) 0.0385(7) Uani 1 1 d . . . H10 H 0.7667 0.7091 0.1958 0.046 Uiso 1 1 calc . . . C82 C 0.59090(10) 0.66865(12) 0.41680(13) 0.0336(6) Uani 1 1 d . . . C16 C 0.64447(10) 0.78292(12) -0.07531(14) 0.0347(6) Uani 1 1 d . . . C25 C 0.59736(10) 0.68162(12) 0.06345(14) 0.0349(6) Uani 1 1 d . . . C108 C 0.56869(9) 0.51969(9) 0.36513(15) 0.0422(7) Uani 1 1 d D . . H10C H 0.5930 0.5299 0.4096 0.051 Uiso 1 1 calc . . . H10D H 0.5803 0.5255 0.3401 0.051 Uiso 1 1 calc . . . C111 C 0.64373(10) 0.59095(13) 0.30637(14) 0.0391(7) Uani 1 1 d D . . H11C H 0.6497 0.5518 0.3121 0.047 Uiso 1 1 calc . . . H11D H 0.6636 0.6080 0.3487 0.047 Uiso 1 1 calc . . . C91 C 0.59229(11) 0.74247(13) 0.54463(15) 0.0437(7) Uani 1 1 d . . . C27 C 0.59957(10) 0.77234(12) 0.10375(14) 0.0343(6) Uani 1 1 d . . . C81 C 0.60545(11) 0.70136(13) 0.46980(14) 0.0390(7) Uani 1 1 d . . . H81 H 0.6350 0.7168 0.4937 0.047 Uiso 1 1 calc . . . C1 C 0.61742(11) 0.81053(13) 0.16100(15) 0.0411(7) Uani 1 1 d . . . H1A H 0.6099 0.8481 0.1459 0.049 Uiso 1 1 calc . . . H1B H 0.6020 0.8019 0.1805 0.049 Uiso 1 1 calc . . . C37 C 0.73338(11) 0.63436(13) 0.10487(15) 0.0420(7) Uani 1 1 d . . . C66 C 0.79170(10) 0.93999(10) 0.10576(14) 0.0459(8) Uani 1 1 d D . . H66A H 0.7852 0.9550 0.1342 0.055 Uiso 1 1 calc . . . H66B H 0.8228 0.9513 0.1219 0.055 Uiso 1 1 calc . . . C100 C 0.55629(12) 0.87262(14) 0.23373(16) 0.0452(8) Uani 1 1 d . . . C13 C 0.71716(10) 0.77542(12) 0.03710(14) 0.0342(6) Uani 1 1 d . . . C113 C 0.70773(8) 0.59915(13) 0.29350(14) 0.0439(7) Uani 1 1 d D . . H11E H 0.7278 0.6133 0.3373 0.053 Uiso 1 1 calc . . . H11F H 0.7114 0.5597 0.2956 0.053 Uiso 1 1 calc . . . C3 C 0.68875(12) 0.77905(13) 0.27016(16) 0.0447(8) Uani 1 1 d . . . H3 H 0.6695 0.7691 0.2815 0.054 Uiso 1 1 calc . . . C5 C 0.76463(12) 0.78179(13) 0.29466(15) 0.0437(8) Uani 1 1 d . . . H5 H 0.7962 0.7733 0.3223 0.052 Uiso 1 1 calc . . . C4 C 0.73636(13) 0.76785(13) 0.31274(15) 0.0455(8) Uani 1 1 d . . . C29 C 0.75617(14) 0.74009(15) 0.37287(17) 0.0557(9) Uani 1 1 d . . . C109 C 0.55582(11) 0.45902(9) 0.36189(17) 0.0509(9) Uani 1 1 d D . . H10E H 0.5371 0.4470 0.3172 0.061 Uiso 1 1 calc . . . H10F H 0.5371 0.4554 0.3772 0.061 Uiso 1 1 calc . . . C101 C 0.55356(13) 0.92890(14) 0.21456(17) 0.0496(8) Uani 1 1 d . . . C114 C 0.72266(12) 0.62345(15) 0.25370(17) 0.0523(9) Uani 1 1 d D . . H11G H 0.7546 0.6143 0.2738 0.078 Uiso 1 1 calc . . . H11H H 0.7193 0.6626 0.2518 0.078 Uiso 1 1 calc . . . H11I H 0.7034 0.6087 0.2107 0.078 Uiso 1 1 calc . . . C65 C 0.78989(11) 0.87707(10) 0.10706(18) 0.0473(8) Uani 1 1 d D . . H65A H 0.7936 0.8615 0.0760 0.057 Uiso 1 1 calc . . . H65B H 0.8147 0.8634 0.1497 0.057 Uiso 1 1 calc . . . C110 C 0.59874(12) 0.42161(15) 0.4024(2) 0.0670(11) Uani 1 1 d D . . H11J H 0.5888 0.3844 0.3987 0.101 Uiso 1 1 calc . . . H11K H 0.6171 0.4328 0.4469 0.101 Uiso 1 1 calc . . . H11L H 0.6171 0.4243 0.3868 0.101 Uiso 1 1 calc . . . C67 C 0.75648(13) 0.96316(12) 0.03728(14) 0.0619(10) Uani 1 1 d D . . H67A H 0.7252 0.9529 0.0215 0.074 Uiso 1 1 calc . . . H67B H 0.7624 0.9474 0.0084 0.074 Uiso 1 1 calc . . . C73 C 0.51447(14) 0.85306(14) 0.0147(2) 0.0656(11) Uani 1 1 d D . . H73A H 0.5147 0.8381 0.0496 0.079 Uiso 1 1 calc . . . H73B H 0.4906 0.8344 -0.0250 0.079 Uiso 1 1 calc . . . C69 C 0.59589(18) 0.89119(18) -0.0503(2) 0.0774(13) Uani 1 1 d D . . H69A H 0.5891 0.9049 -0.0216 0.093 Uiso 1 1 calc . . . H69B H 0.5662 0.8823 -0.0909 0.093 Uiso 1 1 calc . . . C62 C 0.65742(17) 0.94583(17) 0.1386(3) 0.122(2) Uani 1 1 d D . . H62A H 0.6512 0.9366 0.1692 0.146 Uiso 1 1 calc . . . H62B H 0.6285 0.9436 0.0952 0.146 Uiso 1 1 calc . . . C102 C 0.58684(19) 0.95015(17) 0.2109(3) 0.0766(13) Uani 1 1 d . . . H102 H 0.6116 0.9282 0.2211 0.092 Uiso 1 1 calc . . . C68 C 0.75990(17) 1.02598(12) 0.0368(2) 0.0722(12) Uani 1 1 d D . . H68A H 0.7374 1.0394 -0.0064 0.108 Uiso 1 1 calc . . . H68B H 0.7906 1.0362 0.0513 0.108 Uiso 1 1 calc . . . H68C H 0.7538 1.0416 0.0650 0.108 Uiso 1 1 calc . . . C106 C 0.51731(19) 0.9623(2) 0.1977(4) 0.119(2) Uani 1 1 d . . . H106 H 0.4935 0.9489 0.1985 0.143 Uiso 1 1 calc . . . C61 C 0.6940(2) 0.9069(2) 0.1462(3) 0.116(2) Uani 1 1 d D . . H61A H 0.6987 0.9162 0.1141 0.139 Uiso 1 1 calc . . . H61B H 0.7233 0.9124 0.1885 0.139 Uiso 1 1 calc . . . C63 C 0.6785(2) 1.00369(17) 0.1520(3) 0.109(2) Uani 1 1 d D . . H63A H 0.6616 1.0283 0.1606 0.131 Uiso 1 1 calc . . . H63B H 0.7106 1.0027 0.1903 0.131 Uiso 1 1 calc . . . C103 C 0.5845(3) 1.0041(2) 0.1920(3) 0.103(2) Uani 1 1 d . . . H103 H 0.6076 1.0178 0.1898 0.123 Uiso 1 1 calc . . . C74 C 0.50480(15) 0.91500(15) 0.0082(3) 0.0976(17) Uani 1 1 d D . . H74A H 0.5074 0.9301 -0.0241 0.117 Uiso 1 1 calc . . . H74B H 0.5278 0.9329 0.0491 0.117 Uiso 1 1 calc . . . C71 C 0.6169(2) 0.9260(3) -0.1218(3) 0.163(4) Uani 1 1 d D . . H71A H 0.5860 0.9160 -0.1594 0.196 Uiso 1 1 calc . . . H71B H 0.6384 0.8966 -0.1119 0.196 Uiso 1 1 calc . . . C64 C 0.67654(18) 1.0261(2) 0.0949(2) 0.0886(15) Uani 1 1 d D . . H64A H 0.6910 1.0615 0.1059 0.133 Uiso 1 1 calc . . . H64B H 0.6447 1.0292 0.0575 0.133 Uiso 1 1 calc . . . H64C H 0.6928 1.0016 0.0857 0.133 Uiso 1 1 calc . . . C104 C 0.5496(3) 1.0361(2) 0.1771(3) 0.119(3) Uani 1 1 d . . . H104 H 0.5483 1.0724 0.1650 0.143 Uiso 1 1 calc . . . C75 C 0.45572(16) 0.9264(3) -0.0114(4) 0.128(3) Uani 1 1 d D . . H75A H 0.4519 0.9656 -0.0104 0.154 Uiso 1 1 calc . . . H75B H 0.4329 0.9142 -0.0556 0.154 Uiso 1 1 calc . . . C70 C 0.6170(2) 0.9390(3) -0.0636(3) 0.236(7) Uani 1 1 d D . . H70A H 0.5991 0.9720 -0.0722 0.283 Uiso 1 1 calc . . . H70B H 0.6487 0.9455 -0.0257 0.283 Uiso 1 1 calc . . . C105 C 0.5159(3) 1.0156(3) 0.1796(5) 0.163(4) Uani 1 1 d . . . H105 H 0.4913 1.0380 0.1688 0.196 Uiso 1 1 calc . . . C76 C 0.4455(3) 0.8982(5) 0.0320(4) 0.204(5) Uani 1 1 d D . . H76A H 0.4141 0.9060 0.0160 0.306 Uiso 1 1 calc . . . H76B H 0.4666 0.9117 0.0754 0.306 Uiso 1 1 calc . . . H76C H 0.4494 0.8593 0.0316 0.306 Uiso 1 1 calc . . . C72 C 0.6328(3) 0.9805(3) -0.1327(3) 0.170(4) Uani 1 1 d D . . H72A H 0.6335 0.9770 -0.1691 0.256 Uiso 1 1 calc . . . H72B H 0.6634 0.9895 -0.0948 0.256 Uiso 1 1 calc . . . H72C H 0.6115 1.0091 -0.1410 0.256 Uiso 1 1 calc . . . C77 C 0.46423(10) 0.64409(12) 0.34867(14) 0.0342(6) Uani 1 1 d . . . H77A H 0.4486 0.6512 0.3682 0.041 Uiso 1 1 calc . . . H77B H 0.4608 0.6055 0.3377 0.041 Uiso 1 1 calc . . . C46 C 0.56718(11) 0.65364(13) -0.25415(16) 0.0425(7) Uani 1 1 d . . . C54 C 0.61349(11) 0.57574(13) 0.08216(14) 0.0375(7) Uani 1 1 d . . . C55 C 0.61955(10) 0.51718(12) 0.09028(15) 0.0361(6) Uani 1 1 d . . . C47 C 0.55703(10) 0.61356(13) -0.30193(15) 0.0382(7) Uani 1 1 d . . . C48 C 0.53012(12) 0.62688(14) -0.36721(16) 0.0454(8) Uani 1 1 d . . . H48 H 0.5191 0.6624 -0.3806 0.054 Uiso 1 1 calc . . . C49 C 0.51968(12) 0.58727(16) -0.41247(16) 0.0518(9) Uani 1 1 d . . . H49 H 0.5013 0.5963 -0.4562 0.062 Uiso 1 1 calc . . . C52 C 0.57375(11) 0.56020(14) -0.28311(16) 0.0464(8) Uani 1 1 d . . . H52 H 0.5920 0.5507 -0.2396 0.056 Uiso 1 1 calc . . . C50 C 0.53623(12) 0.53469(15) -0.39341(18) 0.0507(9) Uani 1 1 d . . . H50 H 0.5291 0.5083 -0.4240 0.061 Uiso 1 1 calc . . . C51 C 0.56335(12) 0.52140(14) -0.32886(19) 0.0505(9) Uani 1 1 d . . . H51 H 0.5748 0.4860 -0.3159 0.061 Uiso 1 1 calc . . . C92 C 0.60416(11) 0.76730(14) 0.59217(15) 0.0434(7) Uani 1 1 d . . . C93 C 0.61731(10) 0.79646(13) 0.64893(14) 0.0370(7) Uani 1 1 d . . . C94 C 0.64703(11) 0.84135(13) 0.67127(15) 0.0420(7) Uani 1 1 d . . . H94 H 0.6587 0.8526 0.6492 0.050 Uiso 1 1 calc . . . C98 C 0.60048(13) 0.78106(17) 0.68290(18) 0.0592(10) Uani 1 1 d . . . H98 H 0.5808 0.7509 0.6693 0.071 Uiso 1 1 calc . . . C95 C 0.65941(13) 0.86934(14) 0.72574(17) 0.0519(9) Uani 1 1 d . . . H95 H 0.6796 0.8990 0.7405 0.062 Uiso 1 1 calc . . . C96 C 0.64225(14) 0.85388(18) 0.75808(17) 0.0594(10) Uani 1 1 d . . . H96 H 0.6507 0.8731 0.7947 0.071 Uiso 1 1 calc . . . C97 C 0.61265(16) 0.8102(2) 0.7370(2) 0.0713(12) Uani 1 1 d . . . H97 H 0.6007 0.8000 0.7589 0.086 Uiso 1 1 calc . . . C38 C 0.73456(12) 0.58549(14) 0.10807(16) 0.0453(8) Uani 1 1 d . . . C39 C 0.73501(12) 0.52658(13) 0.11131(16) 0.0438(7) Uani 1 1 d . . . C40 C 0.77009(18) 0.49786(18) 0.1648(2) 0.0848(15) Uani 1 1 d . . . H40 H 0.7951 0.5168 0.2000 0.102 Uiso 1 1 calc . . . C44 C 0.70013(14) 0.49600(15) 0.05959(19) 0.0566(9) Uani 1 1 d . . . H44 H 0.6764 0.5138 0.0220 0.068 Uiso 1 1 calc . . . C30 C 0.77403(14) 0.71545(17) 0.42253(18) 0.0613(10) Uani 1 1 d . . . C31 C 0.79608(16) 0.68598(17) 0.48219(17) 0.0651(12) Uani 1 1 d . . . C32 C 0.7751(2) 0.6825(2) 0.5129(2) 0.1000(19) Uani 1 1 d . . . H32 H 0.7460 0.6983 0.4941 0.120 Uiso 1 1 calc . . . C36 C 0.83820(19) 0.66140(19) 0.5099(2) 0.0803(14) Uani 1 1 d . . . H36 H 0.8527 0.6633 0.4900 0.096 Uiso 1 1 calc . . . C35 C 0.8596(2) 0.6331(2) 0.5688(3) 0.103(2) Uani 1 1 d . . . H35 H 0.8884 0.6165 0.5879 0.123 Uiso 1 1 calc . . . C33 C 0.7976(3) 0.6554(3) 0.5722(3) 0.122(3) Uani 1 1 d . . . H33 H 0.7845 0.6547 0.5941 0.146 Uiso 1 1 calc . . . C34 C 0.8389(3) 0.6300(3) 0.5975(3) 0.113(3) Uani 1 1 d . . . H34 H 0.8530 0.6100 0.6355 0.136 Uiso 1 1 calc . . . C56 C 0.65106(12) 0.49399(14) 0.15071(16) 0.0464(8) Uani 1 1 d . . . H56 H 0.6697 0.5165 0.1866 0.056 Uiso 1 1 calc . . . C57 C 0.65503(13) 0.43784(15) 0.15814(18) 0.0549(9) Uani 1 1 d . . . H57 H 0.6762 0.4227 0.1990 0.066 Uiso 1 1 calc . . . C58 C 0.62777(14) 0.40424(14) 0.1052(2) 0.0553(9) Uani 1 1 d . . . H58 H 0.6303 0.3664 0.1102 0.066 Uiso 1 1 calc . . . C59 C 0.59681(13) 0.42681(14) 0.04487(18) 0.0523(9) Uani 1 1 d . . . H59 H 0.5787 0.4041 0.0090 0.063 Uiso 1 1 calc . . . C60 C 0.59245(11) 0.48270(13) 0.03713(15) 0.0426(7) Uani 1 1 d . . . H60 H 0.5713 0.4976 -0.0039 0.051 Uiso 1 1 calc . . . C41 C 0.7687(2) 0.4409(2) 0.1670(3) 0.0929(17) Uani 1 1 d . . . H41 H 0.7925 0.4223 0.2038 0.111 Uiso 1 1 calc . . . C42 C 0.73369(19) 0.41287(17) 0.1170(3) 0.0729(13) Uani 1 1 d . . . H42 H 0.7326 0.3750 0.1194 0.088 Uiso 1 1 calc . . . C43 C 0.69966(17) 0.43950(17) 0.0625(2) 0.0692(12) Uani 1 1 d . . . H43 H 0.6759 0.4197 0.0269 0.083 Uiso 1 1 calc . . . C89 C 0.55767(9) 0.67853(12) 0.21213(13) 0.0313(6) Uani 1 1 d . . . O7 O 0.5174(3) 0.8486(5) -0.2568(5) 0.139(4) Uiso 0.50 1 d PD . . HO1 H 0.509(3) 0.858(5) -0.229(4) 0.150 Uiso 0.50 1 d PD . . HO2 H 0.5505(3) 0.847(5) -0.229(3) 0.150 Uiso 0.50 1 d PD . . 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 0.0415(11) 0.0363(11) 0.0326(10) -0.0056(9) 0.0241(10) -0.0072(9) O2 0.0334(10) 0.0324(11) 0.0391(11) 0.0079(9) 0.0213(9) 0.0026(8) O3 0.0466(12) 0.0370(12) 0.0512(13) 0.0036(10) 0.0342(11) 0.0077(10) O4 0.0486(13) 0.0441(13) 0.0422(12) -0.0103(10) 0.0312(11) -0.0074(10) O5 0.0330(11) 0.0321(11) 0.0459(12) -0.0010(9) 0.0243(10) -0.0010(8) O6 0.0479(13) 0.0371(12) 0.0405(12) 0.0035(9) 0.0283(11) 0.0017(10) C90 0.0289(14) 0.0312(15) 0.0340(14) 0.0049(12) 0.0195(12) -0.0028(11) C28 0.0329(15) 0.0330(15) 0.0419(16) 0.0016(13) 0.0253(14) 0.0029(12) C78 0.0336(14) 0.0279(14) 0.0280(14) 0.0026(11) 0.0161(12) 0.0005(11) C21 0.0424(16) 0.0319(15) 0.0301(14) 0.0021(12) 0.0235(13) -0.0006(12) C7 0.0484(18) 0.0300(15) 0.0339(15) -0.0068(12) 0.0259(15) -0.0026(13) C14 0.0279(14) 0.0325(15) 0.0405(16) -0.0026(12) 0.0208(13) 0.0010(12) C87 0.0367(16) 0.0323(15) 0.0376(16) 0.0009(12) 0.0222(14) -0.0030(12) C20 0.0368(15) 0.0324(15) 0.0295(14) 0.0061(12) 0.0190(13) 0.0030(12) C24 0.0342(15) 0.0377(16) 0.0327(15) -0.0047(12) 0.0205(13) -0.0044(12) C6 0.0423(17) 0.0325(16) 0.0336(15) -0.0092(12) 0.0207(14) -0.0026(13) C12 0.0372(16) 0.0417(17) 0.0371(16) -0.0082(13) 0.0249(14) -0.0050(13) C112 0.0375(16) 0.0407(17) 0.0375(16) 0.0052(13) 0.0217(14) 0.0028(13) C19 0.0348(15) 0.0344(16) 0.0340(15) 0.0010(12) 0.0172(13) -0.0027(12) C26 0.0370(16) 0.0394(17) 0.0335(15) 0.0026(13) 0.0213(14) -0.0028(13) C80 0.0468(18) 0.0297(15) 0.0284(14) -0.0023(12) 0.0177(14) -0.0013(13) C86 0.0387(16) 0.0380(17) 0.0333(15) -0.0023(13) 0.0207(14) -0.0077(13) C8 0.0370(16) 0.0371(17) 0.0346(16) -0.0052(13) 0.0169(14) -0.0020(13) C11 0.0409(17) 0.0330(16) 0.0442(17) -0.0055(13) 0.0283(15) -0.0013(13) C83 0.0348(15) 0.0310(15) 0.0247(13) 0.0017(11) 0.0152(12) -0.0013(12) C9 0.0318(15) 0.0366(16) 0.0353(15) -0.0061(13) 0.0184(13) 0.0008(12) C45 0.0458(18) 0.0396(18) 0.0400(17) -0.0007(14) 0.0234(15) 0.0032(14) C53 0.0414(17) 0.0381(17) 0.0317(15) 0.0014(13) 0.0212(14) -0.0014(13) C107 0.0459(18) 0.0353(16) 0.0443(17) -0.0102(14) 0.0299(15) -0.0102(14) C88 0.0341(15) 0.0366(16) 0.0324(15) 0.0059(12) 0.0184(13) -0.0006(12) C84 0.0310(15) 0.0436(17) 0.0291(14) 0.0053(13) 0.0142(13) -0.0029(13) C85 0.0278(14) 0.0384(16) 0.0291(14) 0.0030(12) 0.0144(12) -0.0061(12) C23 0.0314(14) 0.0379(16) 0.0346(15) 0.0019(12) 0.0215(13) -0.0014(12) C17 0.0424(17) 0.0397(17) 0.0361(16) 0.0041(13) 0.0245(14) 0.0065(14) C15 0.0410(17) 0.0500(19) 0.0380(16) -0.0007(14) 0.0262(15) -0.0071(14) C18 0.0456(18) 0.0339(16) 0.0327(15) 0.0021(12) 0.0225(14) 0.0043(13) C99 0.0468(18) 0.0380(18) 0.0375(16) 0.0000(13) 0.0251(15) -0.0019(14) C22 0.0341(15) 0.0407(17) 0.0332(15) 0.0050(13) 0.0175(13) 0.0030(13) C2 0.0477(18) 0.0328(16) 0.0356(16) -0.0084(13) 0.0257(15) -0.0035(13) C79 0.0411(17) 0.0363(16) 0.0319(15) 0.0001(12) 0.0205(14) 0.0019(13) C10 0.0412(17) 0.0361(17) 0.0362(16) 0.0017(13) 0.0222(14) 0.0042(13) C82 0.0335(15) 0.0343(15) 0.0270(14) 0.0045(12) 0.0151(12) -0.0019(12) C16 0.0369(15) 0.0359(16) 0.0319(15) 0.0032(12) 0.0211(13) -0.0011(12) C25 0.0362(16) 0.0336(15) 0.0341(15) 0.0022(12) 0.0207(14) -0.0022(12) C108 0.0502(19) 0.0369(17) 0.0497(19) -0.0035(14) 0.0354(17) -0.0056(14) C111 0.0369(16) 0.0392(17) 0.0385(16) 0.0089(13) 0.0212(14) 0.0076(13) C91 0.0439(18) 0.0393(18) 0.0356(17) 0.0002(14) 0.0173(15) -0.0023(14) C27 0.0357(15) 0.0365(16) 0.0375(16) -0.0029(13) 0.0257(14) -0.0034(12) C81 0.0388(16) 0.0377(17) 0.0296(15) 0.0022(12) 0.0147(13) -0.0078(13) C1 0.0506(19) 0.0406(17) 0.0427(17) -0.0054(14) 0.0336(16) -0.0005(14) C37 0.0461(18) 0.0385(18) 0.0422(18) -0.0041(14) 0.0270(16) -0.0008(14) C66 0.0432(18) 0.0441(19) 0.056(2) -0.0095(16) 0.0325(17) -0.0101(15) C100 0.054(2) 0.0382(18) 0.0412(18) -0.0011(14) 0.0274(16) 0.0003(15) C13 0.0303(14) 0.0408(17) 0.0360(15) -0.0021(13) 0.0223(13) -0.0021(12) C113 0.0346(16) 0.050(2) 0.0432(18) -0.0041(15) 0.0216(15) -0.0009(14) C3 0.061(2) 0.0382(17) 0.0398(17) -0.0094(14) 0.0328(17) -0.0116(15) C5 0.0491(19) 0.0363(17) 0.0340(16) -0.0067(13) 0.0189(15) -0.0020(14) C4 0.059(2) 0.0368(17) 0.0333(16) -0.0069(13) 0.0241(16) -0.0087(15) C29 0.071(3) 0.047(2) 0.0401(19) -0.0050(16) 0.0286(19) -0.0138(18) C109 0.064(2) 0.0372(18) 0.072(2) -0.0087(17) 0.052(2) -0.0071(16) C101 0.063(2) 0.0356(18) 0.0444(19) -0.0009(15) 0.0290(18) 0.0012(16) C114 0.0454(19) 0.054(2) 0.063(2) -0.0064(18) 0.0359(19) -0.0058(16) C65 0.0371(17) 0.0452(19) 0.064(2) -0.0029(16) 0.0325(17) -0.0028(14) C110 0.081(3) 0.045(2) 0.081(3) 0.002(2) 0.052(3) 0.003(2) C67 0.070(3) 0.054(2) 0.054(2) -0.0030(18) 0.033(2) -0.0168(19) C73 0.057(2) 0.055(2) 0.092(3) -0.002(2) 0.049(2) 0.0078(19) C69 0.094(3) 0.065(3) 0.091(3) -0.020(3) 0.065(3) -0.012(3) C62 0.083(4) 0.195(8) 0.096(4) 0.002(5) 0.059(4) -0.003(4) C102 0.117(4) 0.042(2) 0.112(4) -0.007(2) 0.091(4) -0.008(2) C68 0.087(3) 0.054(2) 0.070(3) 0.008(2) 0.044(3) -0.005(2) C106 0.077(3) 0.052(3) 0.189(7) 0.022(4) 0.059(4) 0.015(3) C61 0.174(6) 0.100(4) 0.120(5) 0.062(4) 0.113(5) 0.073(4) C63 0.188(6) 0.041(3) 0.170(6) -0.026(3) 0.146(6) -0.030(3) C103 0.178(6) 0.055(3) 0.124(5) -0.010(3) 0.117(5) -0.032(4) C74 0.079(3) 0.080(4) 0.124(5) 0.002(3) 0.056(3) 0.023(3) C71 0.089(5) 0.134(7) 0.208(9) -0.056(6) 0.059(5) -0.019(4) C64 0.091(4) 0.069(3) 0.097(4) -0.012(3) 0.052(3) 0.003(3) C104 0.165(7) 0.045(3) 0.083(4) 0.010(3) 0.041(4) -0.007(4) C75 0.067(4) 0.109(5) 0.168(7) -0.008(5) 0.049(4) 0.026(3) C70 0.132(6) 0.437(16) 0.202(8) -0.245(11) 0.135(7) -0.183(9) C105 0.103(5) 0.051(3) 0.243(10) 0.041(5) 0.056(6) 0.026(3) C76 0.113(6) 0.351(16) 0.158(8) -0.010(9) 0.087(6) 0.017(8) C72 0.227(9) 0.171(7) 0.082(4) -0.012(5) 0.076(5) -0.105(7) C77 0.0350(15) 0.0346(16) 0.0327(15) -0.0027(12) 0.0203(13) -0.0012(12) C46 0.0420(18) 0.0412(18) 0.0424(17) -0.0034(14) 0.0243(15) 0.0005(14) C54 0.0395(16) 0.0386(17) 0.0322(15) -0.0011(13) 0.0204(14) -0.0016(13) C55 0.0372(16) 0.0344(16) 0.0393(16) 0.0006(13) 0.0244(14) 0.0001(13) C47 0.0348(16) 0.0377(17) 0.0407(17) -0.0057(13) 0.0219(14) -0.0024(13) C48 0.0461(19) 0.0439(19) 0.0432(18) -0.0017(15) 0.0253(16) 0.0004(15) C49 0.049(2) 0.066(2) 0.0404(18) -0.0111(17) 0.0267(17) -0.0089(18) C52 0.0416(18) 0.048(2) 0.0460(19) -0.0015(15) 0.0242(16) 0.0007(15) C50 0.0479(19) 0.053(2) 0.062(2) -0.0264(18) 0.0390(19) -0.0149(17) C51 0.0462(19) 0.0356(18) 0.071(2) -0.0101(17) 0.0362(19) -0.0013(15) C92 0.0413(18) 0.0422(18) 0.0350(16) -0.0048(14) 0.0167(15) -0.0041(14) C93 0.0345(15) 0.0397(17) 0.0283(14) 0.0003(12) 0.0144(13) 0.0002(13) C94 0.0483(18) 0.0391(17) 0.0398(17) -0.0041(14) 0.0271(16) -0.0076(14) C98 0.056(2) 0.070(3) 0.051(2) -0.0028(19) 0.0314(19) -0.0213(19) C95 0.058(2) 0.0417(19) 0.047(2) -0.0124(16) 0.0267(18) -0.0062(16) C96 0.061(2) 0.073(3) 0.0357(18) -0.0098(18) 0.0241(18) 0.009(2) C97 0.078(3) 0.104(4) 0.051(2) 0.000(2) 0.049(2) -0.006(3) C38 0.052(2) 0.0404(19) 0.0431(18) -0.0045(15) 0.0286(17) -0.0008(15) C39 0.056(2) 0.0358(17) 0.0471(19) 0.0001(14) 0.0346(17) 0.0015(15) C40 0.101(4) 0.051(3) 0.057(3) 0.002(2) 0.023(3) 0.000(2) C44 0.064(2) 0.041(2) 0.063(2) -0.0004(17) 0.038(2) 0.0006(17) C30 0.069(3) 0.059(2) 0.040(2) -0.0043(18) 0.0241(19) -0.021(2) C31 0.080(3) 0.056(2) 0.0355(19) -0.0001(17) 0.022(2) -0.028(2) C32 0.109(4) 0.114(4) 0.073(3) 0.006(3) 0.053(3) -0.046(3) C36 0.098(4) 0.064(3) 0.049(2) 0.004(2) 0.028(3) -0.012(3) C35 0.118(5) 0.078(4) 0.057(3) 0.005(3) 0.023(3) -0.019(3) C33 0.168(7) 0.123(6) 0.075(4) 0.004(4) 0.074(5) -0.062(5) C34 0.154(6) 0.078(4) 0.057(3) 0.008(3) 0.037(4) -0.044(4) C56 0.049(2) 0.0400(18) 0.0371(17) 0.0003(14) 0.0193(16) 0.0026(15) C57 0.059(2) 0.044(2) 0.050(2) 0.0104(17) 0.0267(19) 0.0096(17) C58 0.065(2) 0.0336(18) 0.070(3) -0.0005(17) 0.042(2) 0.0042(17) C59 0.058(2) 0.042(2) 0.055(2) -0.0150(17) 0.0330(19) -0.0071(17) C60 0.0462(18) 0.0417(18) 0.0381(17) -0.0048(14) 0.0244(15) 0.0003(14) C41 0.114(4) 0.058(3) 0.074(3) 0.025(3) 0.039(3) 0.021(3) C42 0.102(4) 0.040(2) 0.107(4) 0.007(2) 0.079(3) 0.001(2) C43 0.085(3) 0.042(2) 0.091(3) -0.013(2) 0.058(3) -0.013(2) C89 0.0268(14) 0.0357(15) 0.0304(14) 0.0023(12) 0.0167(12) -0.0031(11) _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 C83 1.374(3) . ? O1 C107 1.442(4) . ? O2 C90 1.388(4) . ? O2 C111 1.436(4) . ? O3 C28 1.383(4) . ? O3 C73 1.437(4) . ? O4 C21 1.372(4) . ? O4 C69 1.527(5) . ? O5 C14 1.391(4) . ? O5 C65 1.437(4) . ? O6 C7 1.380(4) . ? O6 C61 1.488(7) . ? C90 C89 1.396(4) . ? C90 C85 1.399(4) . ? C28 C27 1.395(4) . ? C28 C23 1.400(4) . ? C78 C79 1.386(4) . ? C78 C83 1.404(4) . ? C78 C77 1.509(4) . ? C21 C20 1.396(4) . ? C21 C16 1.398(4) . ? C7 C6 1.400(4) . ? C7 C2 1.402(4) . ? C14 C13 1.394(4) . ? C14 C9 1.395(4) . ? C87 C88 1.393(4) . ? C87 C86 1.400(4) . ? C87 C99 1.438(4) . ? C20 C19 1.384(4) . ? C20 C22 1.519(4) . ? C24 C23 1.389(4) . ? C24 C25 1.396(4) . ? C6 C5 1.389(4) . ? C6 C8 1.509(4) . ? C12 C13 1.387(4) . ? C12 C11 1.393(4) . ? C112 C111 1.5385(13) . ? C112 C113 1.5388(17) . ? C19 C18 1.400(4) . ? C26 C27 1.384(4) . ? C26 C25 1.397(4) . ? C80 C81 1.394(5) . ? C80 C79 1.405(4) . ? C80 C91 1.431(4) . ? C86 C85 1.391(4) . ? C8 C9 1.522(4) . ? C11 C10 1.399(4) . ? C11 C37 1.441(5) . ? C83 C82 1.399(4) . ? C9 C10 1.387(4) . ? C45 C46 1.190(4) . ? C45 C18 1.441(4) . ? C53 C54 1.198(4) . ? C53 C25 1.432(4) . ? C107 C108 1.5385(14) . ? C88 C89 1.385(4) . ? C84 C82 1.514(4) . ? C84 C85 1.527(4) . ? C23 C22 1.525(4) . ? C17 C16 1.387(4) . ? C17 C18 1.400(5) . ? C15 C16 1.513(4) . ? C15 C13 1.520(4) . ? C99 C100 1.191(4) . ? C2 C3 1.392(5) . ? C2 C1 1.511(5) . ? C82 C81 1.389(4) . ? C108 C109 1.5387(15) . ? C91 C92 1.197(4) . ? C27 C1 1.527(4) . ? C37 C38 1.195(5) . ? C66 C67 1.5377(17) . ? C66 C65 1.5384(16) . ? C100 C101 1.444(5) . ? C113 C114 1.5387(13) . ? C3 C4 1.396(5) . ? C5 C4 1.393(5) . ? C4 C29 1.434(5) . ? C29 C30 1.197(5) . ? C109 C110 1.5387(15) . ? C101 C102 1.359(6) . ? C101 C106 1.368(6) . ? C67 C68 1.5393(16) . ? C73 C74 1.5379(16) . ? C69 C70 1.5395(13) . ? C62 C61 1.5372(13) . ? C62 C63 1.5400(15) . ? C102 C103 1.389(7) . ? C106 C105 1.374(8) . ? C63 C64 1.5386(15) . ? C103 C104 1.324(9) . ? C74 C75 1.5393(16) . ? C71 C70 1.5379(15) . ? C71 C72 1.5396(14) . ? C104 C105 1.347(11) . ? C75 C76 1.5392(13) . ? C77 C89 1.521(4) 2_655 ? C46 C47 1.441(4) . ? C54 C55 1.442(4) . ? C55 C56 1.385(4) . ? C55 C60 1.392(4) . ? C47 C48 1.390(5) . ? C47 C52 1.394(5) . ? C48 C49 1.385(5) . ? C49 C50 1.375(5) . ? C52 C51 1.381(5) . ? C50 C51 1.374(5) . ? C92 C93 1.433(4) . ? C93 C98 1.386(5) . ? C93 C94 1.390(4) . ? C94 C95 1.378(5) . ? C98 C97 1.385(6) . ? C95 C96 1.359(5) . ? C96 C97 1.368(6) . ? C38 C39 1.440(5) . ? C39 C40 1.378(6) . ? C39 C44 1.379(5) . ? C40 C41 1.394(6) . ? C44 C43 1.382(5) . ? C30 C31 1.435(5) . ? C31 C36 1.364(7) . ? C31 C32 1.390(7) . ? C32 C33 1.399(8) . ? C36 C35 1.409(7) . ? C35 C34 1.333(9) . ? C33 C34 1.358(10) . ? C56 C57 1.379(5) . ? C57 C58 1.376(5) . ? C58 C59 1.375(5) . ? C59 C60 1.374(5) . ? C41 C42 1.329(7) . ? C42 C43 1.354(7) . ? C89 C77 1.521(4) 2_655 ? 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 C83 O1 C107 115.2(2) . . ? C90 O2 C111 113.4(2) . . ? C28 O3 C73 111.1(2) . . ? C21 O4 C69 113.4(3) . . ? C14 O5 C65 112.6(2) . . ? C7 O6 C61 113.6(3) . . ? O2 C90 C89 118.1(3) . . ? O2 C90 C85 120.4(2) . . ? C89 C90 C85 121.5(3) . . ? O3 C28 C27 119.4(3) . . ? O3 C28 C23 119.0(3) . . ? C27 C28 C23 121.6(3) . . ? C79 C78 C83 118.2(3) . . ? C79 C78 C77 120.5(3) . . ? C83 C78 C77 120.8(3) . . ? O4 C21 C20 120.0(3) . . ? O4 C21 C16 118.6(3) . . ? C20 C21 C16 121.2(3) . . ? O6 C7 C6 119.4(3) . . ? O6 C7 C2 118.2(3) . . ? C6 C7 C2 122.1(3) . . ? O5 C14 C13 118.9(3) . . ? O5 C14 C9 119.1(3) . . ? C13 C14 C9 121.9(3) . . ? C88 C87 C86 118.3(3) . . ? C88 C87 C99 117.7(3) . . ? C86 C87 C99 123.9(3) . . ? C19 C20 C21 118.7(3) . . ? C19 C20 C22 121.3(3) . . ? C21 C20 C22 119.8(3) . . ? C23 C24 C25 121.3(3) . . ? C5 C6 C7 117.6(3) . . ? C5 C6 C8 121.3(3) . . ? C7 C6 C8 120.8(3) . . ? C13 C12 C11 122.1(3) . . ? C111 C112 C113 110.2(2) . . ? C20 C19 C18 121.3(3) . . ? C27 C26 C25 121.7(3) . . ? C81 C80 C79 118.9(3) . . ? C81 C80 C91 121.7(3) . . ? C79 C80 C91 119.4(3) . . ? C85 C86 C87 121.1(3) . . ? C6 C8 C9 110.1(2) . . ? C12 C11 C10 118.2(3) . . ? C12 C11 C37 120.9(3) . . ? C10 C11 C37 120.8(3) . . ? O1 C83 C82 117.6(3) . . ? O1 C83 C78 120.5(3) . . ? C82 C83 C78 121.6(3) . . ? C10 C9 C14 118.3(3) . . ? C10 C9 C8 119.7(3) . . ? C14 C9 C8 121.9(3) . . ? C46 C45 C18 177.6(4) . . ? C54 C53 C25 177.5(3) . . ? O1 C107 C108 112.1(2) . . ? C89 C88 C87 122.1(3) . . ? C82 C84 C85 111.0(2) . . ? C86 C85 C90 118.5(3) . . ? C86 C85 C84 119.8(3) . . ? C90 C85 C84 121.6(3) . . ? C24 C23 C28 118.3(3) . . ? C24 C23 C22 119.5(3) . . ? C28 C23 C22 122.1(3) . . ? C16 C17 C18 121.2(3) . . ? C16 C15 C13 110.1(2) . . ? C19 C18 C17 118.5(3) . . ? C19 C18 C45 121.7(3) . . ? C17 C18 C45 119.7(3) . . ? C100 C99 C87 169.9(3) . . ? C20 C22 C23 110.2(2) . . ? C3 C2 C7 117.8(3) . . ? C3 C2 C1 121.7(3) . . ? C7 C2 C1 120.2(3) . . ? C78 C79 C80 121.2(3) . . ? C9 C10 C11 121.3(3) . . ? C81 C82 C83 118.2(3) . . ? C81 C82 C84 121.8(3) . . ? C83 C82 C84 119.9(3) . . ? C17 C16 C21 118.5(3) . . ? C17 C16 C15 121.0(3) . . ? C21 C16 C15 120.3(3) . . ? C24 C25 C26 118.5(3) . . ? C24 C25 C53 120.1(3) . . ? C26 C25 C53 121.4(3) . . ? C107 C108 C109 109.2(2) . . ? O2 C111 C112 113.4(2) . . ? C92 C91 C80 177.4(4) . . ? C26 C27 C28 118.3(3) . . ? C26 C27 C1 120.0(3) . . ? C28 C27 C1 121.7(3) . . ? C82 C81 C80 121.3(3) . . ? C2 C1 C27 111.0(2) . . ? C38 C37 C11 177.3(4) . . ? C67 C66 C65 112.1(2) . . ? C99 C100 C101 175.8(4) . . ? C12 C13 C14 117.8(3) . . ? C12 C13 C15 120.6(3) . . ? C14 C13 C15 121.6(3) . . ? C114 C113 C112 111.5(2) . . ? C2 C3 C4 121.3(3) . . ? C6 C5 C4 121.9(3) . . ? C5 C4 C3 118.9(3) . . ? C5 C4 C29 119.6(3) . . ? C3 C4 C29 121.5(3) . . ? C30 C29 C4 176.8(5) . . ? C108 C109 C110 112.9(3) . . ? C102 C101 C106 117.4(4) . . ? C102 C101 C100 120.5(4) . . ? C106 C101 C100 122.1(4) . . ? O5 C65 C66 107.6(2) . . ? C66 C67 C68 111.2(3) . . ? O3 C73 C74 106.8(3) . . ? O4 C69 C70 120.9(5) . . ? C61 C62 C63 105.8(4) . . ? C101 C102 C103 121.1(5) . . ? C101 C106 C105 120.4(6) . . ? O6 C61 C62 113.6(5) . . ? C64 C63 C62 112.2(4) . . ? C104 C103 C102 120.6(6) . . ? C73 C74 C75 110.6(4) . . ? C70 C71 C72 102.7(5) . . ? C103 C104 C105 119.2(5) . . ? C76 C75 C74 114.1(6) . . ? C71 C70 C69 110.6(5) . . ? C104 C105 C106 121.3(6) . . ? C78 C77 C89 109.3(2) . 2_655 ? C45 C46 C47 176.9(4) . . ? C53 C54 C55 178.1(4) . . ? C56 C55 C60 118.7(3) . . ? C56 C55 C54 121.3(3) . . ? C60 C55 C54 120.0(3) . . ? C48 C47 C52 118.8(3) . . ? C48 C47 C46 121.1(3) . . ? C52 C47 C46 120.1(3) . . ? C49 C48 C47 120.1(3) . . ? C50 C49 C48 120.6(3) . . ? C51 C52 C47 120.3(3) . . ? C51 C50 C49 119.6(3) . . ? C50 C51 C52 120.6(3) . . ? C91 C92 C93 178.5(4) . . ? C98 C93 C94 118.0(3) . . ? C98 C93 C92 121.0(3) . . ? C94 C93 C92 121.0(3) . . ? C95 C94 C93 120.7(3) . . ? C97 C98 C93 120.6(4) . . ? C96 C95 C94 120.4(3) . . ? C95 C96 C97 120.2(3) . . ? C96 C97 C98 120.1(3) . . ? C37 C38 C39 178.9(4) . . ? C40 C39 C44 116.6(3) . . ? C40 C39 C38 122.6(3) . . ? C44 C39 C38 120.8(3) . . ? C39 C40 C41 121.0(4) . . ? C39 C44 C43 121.4(4) . . ? C29 C30 C31 179.2(5) . . ? C36 C31 C32 119.0(4) . . ? C36 C31 C30 120.4(4) . . ? C32 C31 C30 120.6(5) . . ? C31 C32 C33 120.1(6) . . ? C31 C36 C35 119.7(5) . . ? C34 C35 C36 120.4(6) . . ? C34 C33 C32 119.2(6) . . ? C35 C34 C33 121.4(6) . . ? C57 C56 C55 120.6(3) . . ? C58 C57 C56 120.1(3) . . ? C59 C58 C57 119.8(3) . . ? C60 C59 C58 120.5(3) . . ? C59 C60 C55 120.4(3) . . ? C42 C41 C40 120.6(4) . . ? C41 C42 C43 120.0(4) . . ? C42 C43 C44 120.2(4) . . ? C88 C89 C90 118.0(3) . . ? C88 C89 C77 119.5(3) . 2_655 ? C90 C89 C77 122.5(3) . 2_655 ? 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 C111 O2 C90 C89 106.4(3) . . . . ? C111 O2 C90 C85 -75.6(3) . . . . ? C73 O3 C28 C27 -92.0(3) . . . . ? C73 O3 C28 C23 90.4(3) . . . . ? C69 O4 C21 C20 -72.4(4) . . . . ? C69 O4 C21 C16 112.9(3) . . . . ? C61 O6 C7 C6 -74.7(4) . . . . ? C61 O6 C7 C2 111.6(3) . . . . ? C65 O5 C14 C13 -98.7(3) . . . . ? C65 O5 C14 C9 84.8(3) . . . . ? O4 C21 C20 C19 176.9(3) . . . . ? C16 C21 C20 C19 -8.5(4) . . . . ? O4 C21 C20 C22 -9.2(4) . . . . ? C16 C21 C20 C22 165.4(3) . . . . ? O6 C7 C6 C5 179.8(3) . . . . ? C2 C7 C6 C5 -6.8(4) . . . . ? O6 C7 C6 C8 -6.0(4) . . . . ? C2 C7 C6 C8 167.4(3) . . . . ? C21 C20 C19 C18 2.1(4) . . . . ? C22 C20 C19 C18 -171.7(3) . . . . ? C88 C87 C86 C85 4.0(4) . . . . ? C99 C87 C86 C85 -173.7(3) . . . . ? C5 C6 C8 C9 112.5(3) . . . . ? C7 C6 C8 C9 -61.5(4) . . . . ? C13 C12 C11 C10 4.9(4) . . . . ? C13 C12 C11 C37 -174.4(3) . . . . ? C107 O1 C83 C82 116.0(3) . . . . ? C107 O1 C83 C78 -69.5(3) . . . . ? C79 C78 C83 O1 178.3(3) . . . . ? C77 C78 C83 O1 -9.8(4) . . . . ? C79 C78 C83 C82 -7.4(4) . . . . ? C77 C78 C83 C82 164.5(3) . . . . ? O5 C14 C9 C10 -177.5(2) . . . . ? C13 C14 C9 C10 6.1(4) . . . . ? O5 C14 C9 C8 6.7(4) . . . . ? C13 C14 C9 C8 -169.8(3) . . . . ? C6 C8 C9 C10 -58.6(4) . . . . ? C6 C8 C9 C14 117.2(3) . . . . ? C83 O1 C107 C108 -94.1(3) . . . . ? C86 C87 C88 C89 -4.9(4) . . . . ? C99 C87 C88 C89 172.9(3) . . . . ? C87 C86 C85 C90 2.1(4) . . . . ? C87 C86 C85 C84 -174.7(3) . . . . ? O2 C90 C85 C86 174.2(2) . . . . ? C89 C90 C85 C86 -7.8(4) . . . . ? O2 C90 C85 C84 -9.0(4) . . . . ? C89 C90 C85 C84 169.0(2) . . . . ? C82 C84 C85 C86 59.7(3) . . . . ? C82 C84 C85 C90 -117.1(3) . . . . ? C25 C24 C23 C28 -0.4(4) . . . . ? C25 C24 C23 C22 176.4(3) . . . . ? O3 C28 C23 C24 -177.8(2) . . . . ? C27 C28 C23 C24 4.6(4) . . . . ? O3 C28 C23 C22 5.5(4) . . . . ? C27 C28 C23 C22 -172.1(3) . . . . ? C20 C19 C18 C17 4.1(4) . . . . ? C20 C19 C18 C45 -178.8(3) . . . . ? C16 C17 C18 C19 -4.2(4) . . . . ? C16 C17 C18 C45 178.7(3) . . . . ? C46 C45 C18 C19 -171(100) . . . . ? C46 C45 C18 C17 6(9) . . . . ? C88 C87 C99 C100 -27(2) . . . . ? C86 C87 C99 C100 151(2) . . . . ? C19 C20 C22 C23 110.5(3) . . . . ? C21 C20 C22 C23 -63.2(4) . . . . ? C24 C23 C22 C20 -59.4(3) . . . . ? C28 C23 C22 C20 117.2(3) . . . . ? O6 C7 C2 C3 -179.2(3) . . . . ? C6 C7 C2 C3 7.4(4) . . . . ? O6 C7 C2 C1 5.9(4) . . . . ? C6 C7 C2 C1 -167.6(3) . . . . ? C83 C78 C79 C80 2.1(4) . . . . ? C77 C78 C79 C80 -169.9(3) . . . . ? C81 C80 C79 C78 3.4(4) . . . . ? C91 C80 C79 C78 -176.8(3) . . . . ? C14 C9 C10 C11 -1.8(4) . . . . ? C8 C9 C10 C11 174.1(3) . . . . ? C12 C11 C10 C9 -3.5(4) . . . . ? C37 C11 C10 C9 175.9(3) . . . . ? O1 C83 C82 C81 -178.6(3) . . . . ? C78 C83 C82 C81 6.9(4) . . . . ? O1 C83 C82 C84 3.7(4) . . . . ? C78 C83 C82 C84 -170.7(3) . . . . ? C85 C84 C82 C81 -112.4(3) . . . . ? C85 C84 C82 C83 65.2(4) . . . . ? C18 C17 C16 C21 -1.9(4) . . . . ? C18 C17 C16 C15 172.6(3) . . . . ? O4 C21 C16 C17 -176.9(3) . . . . ? C20 C21 C16 C17 8.4(4) . . . . ? O4 C21 C16 C15 8.5(4) . . . . ? C20 C21 C16 C15 -166.2(3) . . . . ? C13 C15 C16 C17 -105.0(3) . . . . ? C13 C15 C16 C21 69.5(4) . . . . ? C23 C24 C25 C26 -3.3(4) . . . . ? C23 C24 C25 C53 176.0(3) . . . . ? C27 C26 C25 C24 3.0(4) . . . . ? C27 C26 C25 C53 -176.3(3) . . . . ? C54 C53 C25 C24 -73(8) . . . . ? C54 C53 C25 C26 106(7) . . . . ? O1 C107 C108 C109 -171.8(2) . . . . ? C90 O2 C111 C112 -62.6(3) . . . . ? C113 C112 C111 O2 -177.5(2) . . . . ? C81 C80 C91 C92 -154(9) . . . . ? C79 C80 C91 C92 26(9) . . . . ? C25 C26 C27 C28 1.1(4) . . . . ? C25 C26 C27 C1 -176.9(3) . . . . ? O3 C28 C27 C26 177.5(3) . . . . ? C23 C28 C27 C26 -4.9(4) . . . . ? O3 C28 C27 C1 -4.6(4) . . . . ? C23 C28 C27 C1 173.0(3) . . . . ? C83 C82 C81 C80 -1.2(4) . . . . ? C84 C82 C81 C80 176.5(3) . . . . ? C79 C80 C81 C82 -3.9(4) . . . . ? C91 C80 C81 C82 176.3(3) . . . . ? C3 C2 C1 C27 -107.7(3) . . . . ? C7 C2 C1 C27 67.0(4) . . . . ? C26 C27 C1 C2 51.1(4) . . . . ? C28 C27 C1 C2 -126.7(3) . . . . ? C12 C11 C37 C38 78(8) . . . . ? C10 C11 C37 C38 -101(8) . . . . ? C87 C99 C100 C101 -62(6) . . . . ? C11 C12 C13 C14 -1.0(4) . . . . ? C11 C12 C13 C15 -179.0(3) . . . . ? O5 C14 C13 C12 178.9(2) . . . . ? C9 C14 C13 C12 -4.7(4) . . . . ? O5 C14 C13 C15 -3.1(4) . . . . ? C9 C14 C13 C15 173.3(3) . . . . ? C16 C15 C13 C12 48.1(4) . . . . ? C16 C15 C13 C14 -129.8(3) . . . . ? C111 C112 C113 C114 -177.1(3) . . . . ? C7 C2 C3 C4 -3.1(4) . . . . ? C1 C2 C3 C4 171.8(3) . . . . ? C7 C6 C5 C4 2.0(4) . . . . ? C8 C6 C5 C4 -172.2(3) . . . . ? C6 C5 C4 C3 2.1(5) . . . . ? C6 C5 C4 C29 179.1(3) . . . . ? C2 C3 C4 C5 -1.5(5) . . . . ? C2 C3 C4 C29 -178.5(3) . . . . ? C5 C4 C29 C30 -39(8) . . . . ? C3 C4 C29 C30 138(8) . . . . ? C107 C108 C109 C110 -166.2(3) . . . . ? C99 C100 C101 C102 4(5) . . . . ? C99 C100 C101 C106 -178(100) . . . . ? C14 O5 C65 C66 -176.7(2) . . . . ? C67 C66 C65 O5 -66.3(4) . . . . ? C65 C66 C67 C68 -178.3(3) . . . . ? C28 O3 C73 C74 175.0(3) . . . . ? C21 O4 C69 C70 -94.4(5) . . . . ? C106 C101 C102 C103 1.3(8) . . . . ? C100 C101 C102 C103 179.5(4) . . . . ? C102 C101 C106 C105 -1.7(10) . . . . ? C100 C101 C106 C105 -179.8(7) . . . . ? C7 O6 C61 C62 -95.9(5) . . . . ? C63 C62 C61 O6 176.3(4) . . . . ? C61 C62 C63 C64 75.7(6) . . . . ? C101 C102 C103 C104 0.0(9) . . . . ? O3 C73 C74 C75 175.7(5) . . . . ? C102 C103 C104 C105 -0.9(11) . . . . ? C73 C74 C75 C76 52.1(9) . . . . ? C72 C71 C70 C69 172.8(6) . . . . ? O4 C69 C70 C71 72.1(7) . . . . ? C103 C104 C105 C106 0.5(13) . . . . ? C101 C106 C105 C104 0.9(13) . . . . ? C79 C78 C77 C89 103.9(3) . . . 2_655 ? C83 C78 C77 C89 -67.8(3) . . . 2_655 ? C18 C45 C46 C47 105(10) . . . . ? C25 C53 C54 C55 14(16) . . . . ? C53 C54 C55 C56 -137(10) . . . . ? C53 C54 C55 C60 41(10) . . . . ? C45 C46 C47 C48 145(7) . . . . ? C45 C46 C47 C52 -34(7) . . . . ? C52 C47 C48 C49 1.0(5) . . . . ? C46 C47 C48 C49 -178.1(3) . . . . ? C47 C48 C49 C50 -0.9(5) . . . . ? C48 C47 C52 C51 -0.4(5) . . . . ? C46 C47 C52 C51 178.7(3) . . . . ? C48 C49 C50 C51 0.1(5) . . . . ? C49 C50 C51 C52 0.6(5) . . . . ? C47 C52 C51 C50 -0.4(5) . . . . ? C80 C91 C92 C93 -10(22) . . . . ? C91 C92 C93 C98 19(17) . . . . ? C91 C92 C93 C94 -160(16) . . . . ? C98 C93 C94 C95 0.3(5) . . . . ? C92 C93 C94 C95 179.8(3) . . . . ? C94 C93 C98 C97 0.7(6) . . . . ? C92 C93 C98 C97 -178.7(4) . . . . ? C93 C94 C95 C96 -0.9(6) . . . . ? C94 C95 C96 C97 0.3(6) . . . . ? C95 C96 C97 C98 0.8(7) . . . . ? C93 C98 C97 C96 -1.3(7) . . . . ? C11 C37 C38 C39 -150(18) . . . . ? C37 C38 C39 C40 -139(19) . . . . ? C37 C38 C39 C44 42(20) . . . . ? C44 C39 C40 C41 -3.1(7) . . . . ? C38 C39 C40 C41 178.1(5) . . . . ? C40 C39 C44 C43 2.4(6) . . . . ? C38 C39 C44 C43 -178.8(4) . . . . ? C4 C29 C30 C31 40(42) . . . . ? C29 C30 C31 C36 -18(39) . . . . ? C29 C30 C31 C32 161(100) . . . . ? C36 C31 C32 C33 1.6(8) . . . . ? C30 C31 C32 C33 -177.7(5) . . . . ? C32 C31 C36 C35 0.0(7) . . . . ? C30 C31 C36 C35 179.4(4) . . . . ? C31 C36 C35 C34 0.3(8) . . . . ? C31 C32 C33 C34 -3.5(9) . . . . ? C36 C35 C34 C33 -2.3(9) . . . . ? C32 C33 C34 C35 3.9(10) . . . . ? C60 C55 C56 C57 -0.9(5) . . . . ? C54 C55 C56 C57 177.2(3) . . . . ? C55 C56 C57 C58 0.4(6) . . . . ? C56 C57 C58 C59 0.4(6) . . . . ? C57 C58 C59 C60 -0.8(6) . . . . ? C58 C59 C60 C55 0.4(5) . . . . ? C56 C55 C60 C59 0.5(5) . . . . ? C54 C55 C60 C59 -177.6(3) . . . . ? C39 C40 C41 C42 0.9(9) . . . . ? C40 C41 C42 C43 2.0(9) . . . . ? C41 C42 C43 C44 -2.7(7) . . . . ? C39 C44 C43 C42 0.4(7) . . . . ? C87 C88 C89 C90 -0.4(4) . . . . ? C87 C88 C89 C77 177.3(3) . . . 2_655 ? O2 C90 C89 C88 -175.0(2) . . . . ? C85 C90 C89 C88 6.9(4) . . . . ? O2 C90 C89 C77 7.4(4) . . . 2_655 ? C85 C90 C89 C77 -170.7(3) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.120 _refine_diff_density_min -1.043 _refine_diff_density_rms 0.070