# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address B.Heron ;Department of Colour Science School of Chemistry University of Leeds Leeds, LS2 9JT, UK ; FAzizian '' C.Kilner '' A.Field '' _publ_contact_author_address ;Department of Colour Science School of Chemistry University of Leeds Leeds, LS2 9JT, UK ; _publ_contact_author_email b.m.heron@leeds.ac.uk _publ_contact_author_phone '+44 (0)113 34 32925' _publ_contact_author_name 'Dr.Mark Heron' _publ_section_title ; ? ; data_ajc-bmh-1 _database_code_depnum_ccdc_archive 'CCDC 845168' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H27 N O4' _chemical_formula_sum 'C34 H27 N O4' _chemical_formula_weight 513.57 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 triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1397(13) _cell_length_b 14.8298(14) _cell_length_c 16.2973(15) _cell_angle_alpha 72.535(5) _cell_angle_beta 69.311(5) _cell_angle_gamma 68.257(5) _cell_volume 2706.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7279 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 31.34 _exptl_crystal_description fragment _exptl_crystal_colour 'pale violet' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_special_details ; The crystal temperature was held constant using an Oxford Cryosystems Cryostream 600 system. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source ; Bruker Nonius FR591 rotating anode generator ; _diffrn_radiation_monochromator ; graphite model mounted in "parallel" mode ; _diffrn_measurement_device_type ; Mach3 kappa-type 4-circle goniostat. ; _diffrn_radiation_detector 'ApexII camera' _diffrn_measurement_method 'rotation images' _diffrn_detector_area_resol_mean ; 120 microns ; _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 81602 _diffrn_reflns_av_R_equivalents 0.0381 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 31.47 _reflns_number_total 17792 _reflns_number_gt 12894 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; APEX 2 software, Bruker Nonius 2004 ; _computing_cell_refinement ; APEX 2 software, Bruker Nonius 2004 ; _computing_data_reduction ; SAINT - Bruker Integration program embedded in APEX 2 software, Bruker Nonius 2004 ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 1990) XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.) ; _computing_structure_refinement ; SHELXL-97 (Sheldrick, 1997) XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.) ; _computing_molecular_graphics 'ORTEP-III Version 1.08 (Farrugia, 2005)' _computing_publication_material ; enCIFer: A program for viewing, editing and visualising CIFs. F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Applied Cryst., 37, 331-334, 2004 ; _refine_special_details ; The structure solved in the triclinic space group P-1. There are two molecules in the asymmetric unit. The numbering schemes for these are the same but the molecules are distinguished using the suffixes A and B. All hydrogen atoms could be located in the Fourier difference map but, in the final stages of the refinement, they were placed in calculated positions and refined using a riding model. C-H distances: CH3, 0.98\A; CH2, 0.99\A; aromatic, 0.95\A. For hydrogen atoms bonded to carbon Uiso(H) values were constrained to be 1.2 times (1.5 for methyl) Ueq of the parent atom. O-H distance: 0.84\A. The hydoxyl Uiso(H) value was constrained to be 1.5 times Ueq of the parent atom. C.Kilner 18 October 2007 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^)+(0.0653P)^2^+0.6504P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17792 _refine_ls_number_parameters 707 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1344 _refine_ls_wR_factor_gt 0.1186 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.44641(9) 0.76605(8) 0.92335(7) 0.01887(19) Uani 1 1 d . . . C1B C 0.64355(9) 0.73096(8) 0.55885(7) 0.01898(19) Uani 1 1 d . . . C2A C 0.34688(9) 0.83147(8) 0.88629(7) 0.0214(2) Uani 1 1 d . . . C2B C 0.56946(9) 0.66526(8) 0.57921(7) 0.0209(2) Uani 1 1 d . . . C3A C 0.30282(10) 0.93415(9) 0.88645(8) 0.0261(2) Uani 1 1 d . . . H3A H 0.3420 0.9639 0.9047 0.031 Uiso 1 1 calc R . . C3B C 0.61624(10) 0.56277(9) 0.57769(8) 0.0246(2) Uani 1 1 d . . . H3B H 0.6967 0.5347 0.5634 0.030 Uiso 1 1 calc R . . C4A C 0.20489(11) 0.99302(9) 0.86104(9) 0.0280(2) Uani 1 1 d . . . H4A H 0.1787 1.0618 0.8619 0.034 Uiso 1 1 calc R . . C4B C 0.54905(10) 0.50192(9) 0.59626(8) 0.0254(2) Uani 1 1 d . . . H4B H 0.5841 0.4335 0.5950 0.030 Uiso 1 1 calc R . . C5A C 0.14265(10) 0.95137(9) 0.83352(8) 0.0249(2) Uani 1 1 d . . . C5B C 0.42715(10) 0.54102(9) 0.61731(8) 0.0232(2) Uani 1 1 d . . . C6A C 0.18764(10) 0.84934(9) 0.83071(8) 0.0251(2) Uani 1 1 d . . . H6A H 0.1500 0.8192 0.8113 0.030 Uiso 1 1 calc R . . C6B C 0.37982(10) 0.64330(9) 0.61824(8) 0.0243(2) Uani 1 1 d . . . H6B H 0.2996 0.6725 0.6307 0.029 Uiso 1 1 calc R . . C7A C 0.28733(10) 0.79258(8) 0.85630(8) 0.0221(2) Uani 1 1 d . . . C7B C 0.45048(10) 0.70198(8) 0.60083(8) 0.0219(2) Uani 1 1 d . . . O8A O 0.32580(7) 0.69455(6) 0.84739(6) 0.02601(18) Uani 1 1 d . . . O8B O 0.39311(7) 0.79926(6) 0.61034(6) 0.02590(17) Uani 1 1 d . . . C9A C 0.42922(9) 0.63587(8) 0.86356(7) 0.0207(2) Uani 1 1 d . . . C9B C 0.45508(9) 0.85859(8) 0.60649(7) 0.0211(2) Uani 1 1 d . . . C10A C 0.46897(10) 0.54380(9) 0.83471(8) 0.0242(2) Uani 1 1 d . . . H10A H 0.4245 0.5285 0.8088 0.029 Uiso 1 1 calc R . . C10B C 0.38367(10) 0.95014(9) 0.63397(8) 0.0247(2) Uani 1 1 d . . . H10B H 0.3032 0.9644 0.6510 0.030 Uiso 1 1 calc R . . C11A C 0.57126(10) 0.47775(8) 0.84452(8) 0.0240(2) Uani 1 1 d . . . H11A H 0.5990 0.4178 0.8231 0.029 Uiso 1 1 calc R . . C11B C 0.43148(10) 1.01697(9) 0.63568(8) 0.0249(2) Uani 1 1 d . . . H11B H 0.3840 1.0767 0.6559 0.030 Uiso 1 1 calc R . . C12A C 0.63710(9) 0.49839(8) 0.88691(7) 0.0205(2) Uani 1 1 d . . . C12B C 0.55294(10) 0.99773(8) 0.60718(7) 0.0215(2) Uani 1 1 d . . . C13A C 0.74490(10) 0.42982(8) 0.89464(8) 0.0230(2) Uani 1 1 d . . . H13A H 0.7717 0.3708 0.8718 0.028 Uiso 1 1 calc R . . C13B C 0.60202(10) 1.06864(9) 0.60778(8) 0.0237(2) Uani 1 1 d . . . H13B H 0.5532 1.1274 0.6291 0.028 Uiso 1 1 calc R . . C14A C 0.81178(10) 0.44699(8) 0.93468(8) 0.0227(2) Uani 1 1 d . . . C14B C 0.71877(10) 1.05458(8) 0.57821(8) 0.0233(2) Uani 1 1 d . . . C15A C 0.76637(10) 0.53428(9) 0.97216(8) 0.0247(2) Uani 1 1 d . . . H15A H 0.8080 0.5452 1.0036 0.030 Uiso 1 1 calc R . . C15B C 0.78978(10) 0.96656(9) 0.54429(8) 0.0248(2) Uani 1 1 d . . . H15B H 0.8696 0.9566 0.5213 0.030 Uiso 1 1 calc R . . C16A C 0.66324(10) 0.60321(8) 0.96382(8) 0.0229(2) Uani 1 1 d . . . H16A H 0.6366 0.6607 0.9889 0.027 Uiso 1 1 calc R . . C16B C 0.74487(10) 0.89552(9) 0.54424(8) 0.0237(2) Uani 1 1 d . . . H16B H 0.7949 0.8377 0.5217 0.028 Uiso 1 1 calc R . . C17A C 0.59569(9) 0.59001(8) 0.91825(7) 0.0191(2) Uani 1 1 d . . . C17B C 0.62503(9) 0.90667(8) 0.57718(7) 0.0202(2) Uani 1 1 d . . . C18A C 0.49067(9) 0.66291(8) 0.90187(7) 0.01866(19) Uani 1 1 d . . . C18B C 0.57369(9) 0.83345(8) 0.58019(7) 0.0195(2) Uani 1 1 d . . . O19A O 0.40206(7) 0.75629(6) 1.02523(5) 0.02119(16) Uani 1 1 d . . . O19B O 0.70699(7) 0.74048(6) 0.45894(5) 0.02254(16) Uani 1 1 d . . . O20A O 0.41243(9) 0.81867(7) 1.13154(6) 0.0339(2) Uani 1 1 d . . . C20A C 0.44475(10) 0.80790(8) 1.05381(8) 0.0226(2) Uani 1 1 d . . . O20B O 0.88492(8) 0.67910(7) 0.37245(6) 0.0334(2) Uani 1 1 d . . . C20B C 0.81949(10) 0.68845(9) 0.44682(8) 0.0233(2) Uani 1 1 d . . . C21A C 0.53048(9) 0.84618(8) 0.97836(8) 0.0218(2) Uani 1 1 d . . . C21B C 0.84415(9) 0.64907(8) 0.53495(8) 0.0211(2) Uani 1 1 d . . . C22A C 0.60012(11) 0.89922(9) 0.97747(10) 0.0302(3) Uani 1 1 d . . . H22A H 0.5968 0.9157 1.0306 0.036 Uiso 1 1 calc R . . C22B C 0.94727(10) 0.59438(9) 0.55663(9) 0.0270(2) Uani 1 1 d . . . H22B H 1.0162 0.5752 0.5117 0.032 Uiso 1 1 calc R . . C23A C 0.67413(12) 0.92666(10) 0.89596(12) 0.0394(3) Uani 1 1 d . . . H23A H 0.7233 0.9618 0.8930 0.047 Uiso 1 1 calc R . . C23B C 0.94447(11) 0.56935(10) 0.64675(10) 0.0325(3) Uani 1 1 d . . . H23B H 1.0127 0.5322 0.6638 0.039 Uiso 1 1 calc R . . C24A C 0.67678(12) 0.90283(11) 0.81800(11) 0.0403(3) Uani 1 1 d . . . H24A H 0.7274 0.9229 0.7629 0.048 Uiso 1 1 calc R . . C24B C 0.84217(11) 0.59829(10) 0.71291(9) 0.0312(3) Uani 1 1 d . . . H24B H 0.8429 0.5815 0.7738 0.037 Uiso 1 1 calc R . . C25A C 0.60665(11) 0.85009(9) 0.81909(9) 0.0298(3) Uani 1 1 d . . . H25A H 0.6083 0.8352 0.7658 0.036 Uiso 1 1 calc R . . C25B C 0.73904(10) 0.65151(9) 0.69077(8) 0.0243(2) Uani 1 1 d . . . H25B H 0.6696 0.6693 0.7356 0.029 Uiso 1 1 calc R . . C26A C 0.53447(9) 0.82040(8) 0.90145(7) 0.0205(2) Uani 1 1 d . . . C26B C 0.74243(9) 0.67717(8) 0.60062(7) 0.0191(2) Uani 1 1 d . . . N50A N 0.04404(9) 1.00939(8) 0.80844(8) 0.0311(2) Uani 1 1 d . . . N50B N 0.35900(9) 0.48086(8) 0.63683(7) 0.0273(2) Uani 1 1 d . . . C51A C -0.00760(11) 1.11405(10) 0.81698(10) 0.0335(3) Uani 1 1 d . . . H51A H -0.0553 1.1489 0.7749 0.040 Uiso 1 1 calc R . . H51B H 0.0536 1.1453 0.7999 0.040 Uiso 1 1 calc R . . C51B C 0.40698(11) 0.37249(10) 0.64877(9) 0.0290(3) Uani 1 1 d . . . H51C H 0.4780 0.3559 0.6004 0.035 Uiso 1 1 calc R . . H51D H 0.3524 0.3448 0.6431 0.035 Uiso 1 1 calc R . . C52A C -0.08087(14) 1.12656(12) 0.91180(12) 0.0492(4) Uani 1 1 d . . . H52A H -0.1389 1.0924 0.9304 0.074 Uiso 1 1 calc R . . H52B H -0.1181 1.1971 0.9129 0.074 Uiso 1 1 calc R . . H52C H -0.0326 1.0982 0.9528 0.074 Uiso 1 1 calc R . . C52B C 0.43311(13) 0.32366(11) 0.73886(10) 0.0380(3) Uani 1 1 d . . . H52D H 0.4902 0.3481 0.7438 0.057 Uiso 1 1 calc R . . H52E H 0.4627 0.2517 0.7434 0.057 Uiso 1 1 calc R . . H52F H 0.3633 0.3398 0.7872 0.057 Uiso 1 1 calc R . . C53A C -0.02767(11) 0.96376(11) 0.79278(10) 0.0345(3) Uani 1 1 d . . . H53A H -0.1077 1.0061 0.8070 0.041 Uiso 1 1 calc R . . H53B H -0.0240 0.8987 0.8337 0.041 Uiso 1 1 calc R . . C53B C 0.23441(11) 0.52231(11) 0.66043(11) 0.0351(3) Uani 1 1 d . . . H53C H 0.2018 0.4764 0.6519 0.042 Uiso 1 1 calc R . . H53D H 0.2141 0.5857 0.6184 0.042 Uiso 1 1 calc R . . C54A C 0.00826(16) 0.94934(16) 0.69698(12) 0.0555(5) Uani 1 1 d . . . H54A H 0.0003 1.0139 0.6563 0.083 Uiso 1 1 calc R . . H54B H -0.0402 0.9164 0.6908 0.083 Uiso 1 1 calc R . . H54C H 0.0879 0.9084 0.6821 0.083 Uiso 1 1 calc R . . C54B C 0.17869(13) 0.54099(13) 0.75656(12) 0.0449(4) Uani 1 1 d . . . H54D H 0.1883 0.4776 0.7989 0.067 Uiso 1 1 calc R . . H54E H 0.0973 0.5757 0.7643 0.067 Uiso 1 1 calc R . . H54F H 0.2149 0.5816 0.7677 0.067 Uiso 1 1 calc R . . C61A C 0.93002(10) 0.38071(8) 0.93475(8) 0.0237(2) Uani 1 1 d . . . C61B C 0.77039(10) 1.12663(9) 0.58369(8) 0.0241(2) Uani 1 1 d . . . C62A C 0.96913(12) 0.35454(10) 1.01120(9) 0.0322(3) Uani 1 1 d . . . H62A H 0.9200 0.3776 1.0643 0.039 Uiso 1 1 calc R . . C62B C 0.85892(12) 1.15462(10) 0.51314(9) 0.0326(3) Uani 1 1 d . . . H62B H 0.8861 1.1289 0.4600 0.039 Uiso 1 1 calc R . . C63A C 1.08126(12) 0.29418(11) 1.00847(10) 0.0365(3) Uani 1 1 d . . . H63A H 1.1072 0.2760 1.0604 0.044 Uiso 1 1 calc R . . C63B C 0.90725(13) 1.22063(11) 0.52113(10) 0.0369(3) Uani 1 1 d . . . H63B H 0.9666 1.2397 0.4729 0.044 Uiso 1 1 calc R . . C64A C 1.15510(11) 0.26047(10) 0.93088(10) 0.0338(3) Uani 1 1 d . . . H64A H 1.2308 0.2199 0.9300 0.041 Uiso 1 1 calc R . . C64B C 0.86916(12) 1.25874(10) 0.59912(9) 0.0322(3) Uani 1 1 d . . . H64B H 0.9029 1.3027 0.6042 0.039 Uiso 1 1 calc R . . O65A O 1.19386(8) 0.25193(8) 0.77932(7) 0.0358(2) Uani 1 1 d . . . H65A H 1.1627 0.2719 0.7375 0.043 Uiso 1 1 calc R . . C65A C 1.11725(10) 0.28671(9) 0.85405(9) 0.0270(2) Uani 1 1 d . . . O65B O 0.74709(8) 1.26876(7) 0.74585(6) 0.0334(2) Uani 1 1 d . . . H65B H 0.6940 1.2476 0.7834 0.040 Uiso 1 1 calc R . . C65B C 0.78068(10) 1.23133(9) 0.66962(8) 0.0255(2) Uani 1 1 d . . . C66A C 1.00464(10) 0.34647(9) 0.85629(8) 0.0239(2) Uani 1 1 d . . . H66A H 0.9788 0.3639 0.8045 0.029 Uiso 1 1 calc R . . C66B C 0.73135(10) 1.16548(9) 0.66202(8) 0.0237(2) Uani 1 1 d . . . H66B H 0.6714 1.1472 0.7101 0.028 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.0202(5) 0.0188(5) 0.0162(4) -0.0048(4) -0.0050(4) -0.0031(4) C1B 0.0186(5) 0.0215(5) 0.0156(4) -0.0053(4) -0.0026(4) -0.0051(4) C2A 0.0212(5) 0.0204(5) 0.0211(5) -0.0059(4) -0.0074(4) -0.0017(4) C2B 0.0198(5) 0.0233(5) 0.0204(5) -0.0059(4) -0.0043(4) -0.0070(4) C3A 0.0269(6) 0.0207(5) 0.0320(6) -0.0083(4) -0.0125(5) -0.0019(4) C3B 0.0196(5) 0.0254(6) 0.0293(6) -0.0103(4) -0.0038(4) -0.0060(4) C4A 0.0268(6) 0.0208(5) 0.0346(6) -0.0079(5) -0.0119(5) 0.0002(4) C4B 0.0224(5) 0.0252(6) 0.0310(6) -0.0105(5) -0.0063(5) -0.0067(4) C5A 0.0203(5) 0.0259(6) 0.0244(5) -0.0047(4) -0.0073(4) -0.0015(4) C5B 0.0219(5) 0.0294(6) 0.0225(5) -0.0074(4) -0.0071(4) -0.0093(4) C6A 0.0224(5) 0.0251(6) 0.0281(6) -0.0065(4) -0.0106(4) -0.0027(4) C6B 0.0192(5) 0.0282(6) 0.0267(6) -0.0059(4) -0.0079(4) -0.0064(4) C7A 0.0224(5) 0.0199(5) 0.0226(5) -0.0059(4) -0.0070(4) -0.0026(4) C7B 0.0216(5) 0.0215(5) 0.0221(5) -0.0043(4) -0.0075(4) -0.0043(4) O8A 0.0242(4) 0.0212(4) 0.0359(5) -0.0097(3) -0.0148(4) -0.0009(3) O8B 0.0200(4) 0.0220(4) 0.0340(5) -0.0052(3) -0.0083(3) -0.0036(3) C9A 0.0210(5) 0.0183(5) 0.0220(5) -0.0045(4) -0.0074(4) -0.0029(4) C9B 0.0223(5) 0.0199(5) 0.0191(5) -0.0020(4) -0.0063(4) -0.0048(4) C10A 0.0270(5) 0.0216(5) 0.0278(6) -0.0077(4) -0.0109(5) -0.0058(4) C10B 0.0204(5) 0.0219(5) 0.0256(5) -0.0034(4) -0.0054(4) -0.0012(4) C11A 0.0273(5) 0.0184(5) 0.0277(6) -0.0076(4) -0.0096(5) -0.0040(4) C11B 0.0249(5) 0.0205(5) 0.0229(5) -0.0044(4) -0.0050(4) -0.0010(4) C12A 0.0217(5) 0.0166(5) 0.0214(5) -0.0034(4) -0.0063(4) -0.0035(4) C12B 0.0252(5) 0.0200(5) 0.0169(5) -0.0028(4) -0.0061(4) -0.0043(4) C13A 0.0240(5) 0.0169(5) 0.0258(5) -0.0048(4) -0.0075(4) -0.0024(4) C13B 0.0287(5) 0.0198(5) 0.0208(5) -0.0062(4) -0.0057(4) -0.0043(4) C14A 0.0226(5) 0.0189(5) 0.0228(5) -0.0026(4) -0.0077(4) -0.0016(4) C14B 0.0301(6) 0.0202(5) 0.0197(5) -0.0052(4) -0.0055(4) -0.0077(4) C15A 0.0260(5) 0.0235(5) 0.0254(5) -0.0059(4) -0.0115(5) -0.0031(4) C15B 0.0253(5) 0.0240(6) 0.0248(5) -0.0086(4) -0.0028(4) -0.0076(4) C16A 0.0248(5) 0.0202(5) 0.0234(5) -0.0076(4) -0.0091(4) -0.0015(4) C16B 0.0248(5) 0.0208(5) 0.0243(5) -0.0081(4) -0.0034(4) -0.0056(4) C17A 0.0197(5) 0.0179(5) 0.0178(5) -0.0037(4) -0.0047(4) -0.0035(4) C17B 0.0237(5) 0.0197(5) 0.0157(4) -0.0032(4) -0.0049(4) -0.0057(4) C18A 0.0201(5) 0.0176(5) 0.0168(4) -0.0049(4) -0.0048(4) -0.0029(4) C18B 0.0218(5) 0.0191(5) 0.0159(4) -0.0034(4) -0.0048(4) -0.0045(4) O19A 0.0236(4) 0.0226(4) 0.0167(3) -0.0055(3) -0.0036(3) -0.0066(3) O19B 0.0231(4) 0.0263(4) 0.0169(4) -0.0060(3) -0.0031(3) -0.0066(3) O20A 0.0444(5) 0.0370(5) 0.0223(4) -0.0117(4) -0.0086(4) -0.0102(4) C20A 0.0251(5) 0.0205(5) 0.0219(5) -0.0070(4) -0.0087(4) -0.0020(4) O20B 0.0302(5) 0.0400(5) 0.0241(4) -0.0128(4) 0.0032(4) -0.0089(4) C20B 0.0235(5) 0.0228(5) 0.0231(5) -0.0083(4) -0.0007(4) -0.0086(4) C21A 0.0208(5) 0.0176(5) 0.0266(5) -0.0054(4) -0.0091(4) -0.0018(4) C21B 0.0201(5) 0.0190(5) 0.0244(5) -0.0062(4) -0.0035(4) -0.0069(4) C22A 0.0254(6) 0.0219(6) 0.0478(8) -0.0102(5) -0.0174(5) -0.0023(5) C22B 0.0192(5) 0.0226(6) 0.0376(7) -0.0077(5) -0.0042(5) -0.0063(4) C23A 0.0263(6) 0.0273(7) 0.0642(10) -0.0069(6) -0.0117(6) -0.0095(5) C23B 0.0241(6) 0.0289(6) 0.0437(7) 0.0014(5) -0.0160(5) -0.0074(5) C24A 0.0298(7) 0.0298(7) 0.0472(8) 0.0024(6) 0.0006(6) -0.0118(5) C24B 0.0333(6) 0.0316(7) 0.0294(6) 0.0035(5) -0.0155(5) -0.0112(5) C25A 0.0300(6) 0.0242(6) 0.0255(6) -0.0006(4) -0.0019(5) -0.0060(5) C25B 0.0255(5) 0.0246(6) 0.0212(5) -0.0024(4) -0.0062(4) -0.0075(4) C26A 0.0199(5) 0.0161(5) 0.0221(5) -0.0027(4) -0.0060(4) -0.0022(4) C26B 0.0196(5) 0.0172(5) 0.0211(5) -0.0043(4) -0.0054(4) -0.0059(4) N50A 0.0232(5) 0.0286(5) 0.0395(6) -0.0069(4) -0.0139(5) -0.0004(4) N50B 0.0225(5) 0.0302(5) 0.0348(6) -0.0097(4) -0.0093(4) -0.0100(4) C51A 0.0246(6) 0.0239(6) 0.0428(7) 0.0014(5) -0.0122(5) -0.0005(5) C51B 0.0273(6) 0.0307(6) 0.0349(6) -0.0106(5) -0.0078(5) -0.0124(5) C52A 0.0418(8) 0.0331(8) 0.0537(10) -0.0122(7) 0.0023(7) -0.0016(6) C52B 0.0350(7) 0.0370(8) 0.0415(8) -0.0044(6) -0.0147(6) -0.0087(6) C53A 0.0218(6) 0.0391(7) 0.0395(7) -0.0078(6) -0.0104(5) -0.0037(5) C53B 0.0232(6) 0.0391(7) 0.0515(8) -0.0162(6) -0.0124(6) -0.0107(5) C54A 0.0466(9) 0.0752(13) 0.0500(10) -0.0240(9) -0.0236(8) -0.0047(9) C54B 0.0309(7) 0.0479(9) 0.0539(10) -0.0191(7) 0.0012(7) -0.0144(6) C61A 0.0231(5) 0.0186(5) 0.0272(6) -0.0025(4) -0.0101(4) -0.0023(4) C61B 0.0290(6) 0.0204(5) 0.0231(5) -0.0058(4) -0.0063(4) -0.0069(4) C62A 0.0329(6) 0.0316(7) 0.0284(6) -0.0056(5) -0.0131(5) -0.0014(5) C62B 0.0412(7) 0.0316(7) 0.0246(6) -0.0097(5) 0.0007(5) -0.0161(6) C63A 0.0360(7) 0.0373(7) 0.0355(7) -0.0030(6) -0.0218(6) -0.0019(6) C63B 0.0432(8) 0.0352(7) 0.0315(7) -0.0077(5) 0.0022(6) -0.0217(6) C64A 0.0251(6) 0.0306(7) 0.0424(7) -0.0033(5) -0.0163(6) -0.0008(5) C64B 0.0364(7) 0.0282(6) 0.0358(7) -0.0090(5) -0.0058(6) -0.0156(5) O65A 0.0223(4) 0.0411(6) 0.0371(5) -0.0110(4) -0.0048(4) -0.0021(4) C65A 0.0219(5) 0.0237(6) 0.0326(6) -0.0039(5) -0.0073(5) -0.0052(4) O65B 0.0361(5) 0.0362(5) 0.0339(5) -0.0185(4) -0.0052(4) -0.0123(4) C65B 0.0278(6) 0.0213(5) 0.0283(6) -0.0092(4) -0.0085(5) -0.0042(4) C66A 0.0222(5) 0.0214(5) 0.0268(5) -0.0027(4) -0.0092(4) -0.0043(4) C66B 0.0244(5) 0.0228(5) 0.0234(5) -0.0076(4) -0.0043(4) -0.0060(4) _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 C1A C2A 1.5109(15) . ? C1A C18A 1.5228(14) . ? C1A C26A 1.5305(16) . ? C1A O19A 1.5336(13) . ? C1B C2B 1.5125(15) . ? C1B C26B 1.5229(15) . ? C1B C18B 1.5269(15) . ? C1B O19B 1.5350(13) . ? C2A C7A 1.3991(16) . ? C2A C3A 1.4150(16) . ? C2B C7B 1.4000(15) . ? C2B C3B 1.4171(16) . ? C3A C4A 1.3845(17) . ? C3A H3A 0.9500 . ? C3B C4B 1.3867(16) . ? C3B H3B 0.9500 . ? C4A C5A 1.4322(17) . ? C4A H4A 0.9500 . ? C4B C5B 1.4362(16) . ? C4B H4B 0.9500 . ? C5A N50A 1.3869(15) . ? C5A C6A 1.4144(17) . ? C5B N50B 1.3854(15) . ? C5B C6B 1.4127(17) . ? C6A C7A 1.3988(16) . ? C6A H6A 0.9500 . ? C6B C7B 1.4014(16) . ? C6B H6B 0.9500 . ? C7A O8A 1.3858(13) . ? C7B O8B 1.3855(14) . ? O8A C9A 1.3830(13) . ? O8B C9B 1.3793(14) . ? C9A C18A 1.3960(15) . ? C9A C10A 1.4288(15) . ? C9B C18B 1.3946(15) . ? C9B C10B 1.4313(16) . ? C10A C11A 1.3689(16) . ? C10A H10A 0.9500 . ? C10B C11B 1.3667(17) . ? C10B H10B 0.9500 . ? C11A C12A 1.4369(16) . ? C11A H11A 0.9500 . ? C11B C12B 1.4361(16) . ? C11B H11B 0.9500 . ? C12A C13A 1.4277(15) . ? C12A C17A 1.4407(15) . ? C12B C13B 1.4264(16) . ? C12B C17B 1.4427(15) . ? C13A C14A 1.3906(16) . ? C13A H13A 0.9500 . ? C13B C14B 1.3893(17) . ? C13B H13B 0.9500 . ? C14A C15A 1.4316(16) . ? C14A C61A 1.4996(16) . ? C14B C15B 1.4305(16) . ? C14B C61B 1.4988(16) . ? C15A C16A 1.3856(16) . ? C15A H15A 0.9500 . ? C15B C16B 1.3855(16) . ? C15B H15B 0.9500 . ? C16A C17A 1.4351(15) . ? C16A H16A 0.9500 . ? C16B C17B 1.4346(16) . ? C16B H16B 0.9500 . ? C17A C18A 1.4581(15) . ? C17B C18B 1.4574(15) . ? O19A C20A 1.3543(13) . ? O19B C20B 1.3638(14) . ? O20A C20A 1.2254(14) . ? C20A C21A 1.4763(17) . ? O20B C20B 1.2263(14) . ? C20B C21B 1.4812(17) . ? C21A C26A 1.3951(16) . ? C21A C22A 1.4047(16) . ? C21B C26B 1.3963(15) . ? C21B C22B 1.4038(16) . ? C22A C23A 1.390(2) . ? C22A H22A 0.9500 . ? C22B C23B 1.3932(19) . ? C22B H22B 0.9500 . ? C23A C24A 1.403(2) . ? C23A H23A 0.9500 . ? C23B C24B 1.407(2) . ? C23B H23B 0.9500 . ? C24A C25A 1.405(2) . ? C24A H24A 0.9500 . ? C24B C25B 1.4041(17) . ? C24B H24B 0.9500 . ? C25A C26A 1.3965(16) . ? C25A H25A 0.9500 . ? C25B C26B 1.3914(16) . ? C25B H25B 0.9500 . ? N50A C53A 1.4688(17) . ? N50A C51A 1.4735(17) . ? N50B C53B 1.4688(16) . ? N50B C51B 1.4718(17) . ? C51A C52A 1.529(2) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C51B C52B 1.527(2) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53A C54A 1.520(2) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C53B C54B 1.538(2) . ? C53B H53C 0.9900 . ? C53B H53D 0.9900 . ? C54A H54A 0.9800 . ? C54A H54B 0.9800 . ? C54A H54C 0.9800 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C61A C62A 1.4077(17) . ? C61A C66A 1.4104(17) . ? C61B C62B 1.4049(18) . ? C61B C66B 1.4088(16) . ? C62A C63A 1.4051(19) . ? C62A H62A 0.9500 . ? C62B C63B 1.4051(19) . ? C62B H62B 0.9500 . ? C63A C64A 1.394(2) . ? C63A H63A 0.9500 . ? C63B C64B 1.3990(19) . ? C63B H63B 0.9500 . ? C64A C65A 1.4038(19) . ? C64A H64A 0.9500 . ? C64B C65B 1.4011(19) . ? C64B H64B 0.9500 . ? O65A C65A 1.3743(15) . ? O65A H65A 0.8400 . ? C65A C66A 1.4092(16) . ? O65B C65B 1.3752(14) . ? O65B H65B 0.8400 . ? C65B C66B 1.4097(16) . ? C66A H66A 0.9500 . ? C66B H66B 0.9500 . ? 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 C2A C1A C18A 112.22(9) . . ? C2A C1A C26A 110.83(9) . . ? C18A C1A C26A 116.90(9) . . ? C2A C1A O19A 106.38(8) . . ? C18A C1A O19A 108.30(8) . . ? C26A C1A O19A 101.06(8) . . ? C2B C1B C26B 110.41(9) . . ? C2B C1B C18B 112.03(9) . . ? C26B C1B C18B 115.45(9) . . ? C2B C1B O19B 107.37(8) . . ? C26B C1B O19B 100.97(8) . . ? C18B C1B O19B 109.78(8) . . ? C7A C2A C3A 116.03(10) . . ? C7A C2A C1A 121.75(10) . . ? C3A C2A C1A 122.04(10) . . ? C7B C2B C3B 115.94(10) . . ? C7B C2B C1B 122.02(10) . . ? C3B C2B C1B 122.04(10) . . ? C4A C3A C2A 122.58(11) . . ? C4A C3A H3A 118.7 . . ? C2A C3A H3A 118.7 . . ? C4B C3B C2B 122.47(11) . . ? C4B C3B H3B 118.8 . . ? C2B C3B H3B 118.8 . . ? C3A C4A C5A 120.67(11) . . ? C3A C4A H4A 119.7 . . ? C5A C4A H4A 119.7 . . ? C3B C4B C5B 120.88(11) . . ? C3B C4B H4B 119.6 . . ? C5B C4B H4B 119.6 . . ? N50A C5A C6A 121.51(11) . . ? N50A C5A C4A 121.25(11) . . ? C6A C5A C4A 117.22(10) . . ? N50B C5B C6B 121.52(10) . . ? N50B C5B C4B 121.45(11) . . ? C6B C5B C4B 117.03(10) . . ? C7A C6A C5A 120.31(11) . . ? C7A C6A H6A 119.8 . . ? C5A C6A H6A 119.8 . . ? C7B C6B C5B 120.39(10) . . ? C7B C6B H6B 119.8 . . ? C5B C6B H6B 119.8 . . ? O8A C7A C6A 115.16(10) . . ? O8A C7A C2A 121.69(10) . . ? C6A C7A C2A 123.12(10) . . ? O8B C7B C2B 122.06(10) . . ? O8B C7B C6B 114.62(10) . . ? C2B C7B C6B 123.27(10) . . ? C9A O8A C7A 118.66(9) . . ? C9B O8B C7B 118.45(9) . . ? O8A C9A C18A 124.66(9) . . ? O8A C9A C10A 112.50(9) . . ? C18A C9A C10A 122.83(10) . . ? O8B C9B C18B 124.85(10) . . ? O8B C9B C10B 112.28(10) . . ? C18B C9B C10B 122.86(11) . . ? C11A C10A C9A 119.87(10) . . ? C11A C10A H10A 120.1 . . ? C9A C10A H10A 120.1 . . ? C11B C10B C9B 119.89(11) . . ? C11B C10B H10B 120.1 . . ? C9B C10B H10B 120.1 . . ? C10A C11A C12A 120.57(10) . . ? C10A C11A H11A 119.7 . . ? C12A C11A H11A 119.7 . . ? C10B C11B C12B 120.57(10) . . ? C10B C11B H11B 119.7 . . ? C12B C11B H11B 119.7 . . ? C13A C12A C11A 119.84(10) . . ? C13A C12A C17A 120.48(10) . . ? C11A C12A C17A 119.64(10) . . ? C13B C12B C11B 120.19(10) . . ? C13B C12B C17B 120.16(10) . . ? C11B C12B C17B 119.64(10) . . ? C14A C13A C12A 121.82(10) . . ? C14A C13A H13A 119.1 . . ? C12A C13A H13A 119.1 . . ? C14B C13B C12B 122.20(10) . . ? C14B C13B H13B 118.9 . . ? C12B C13B H13B 118.9 . . ? C13A C14A C15A 117.56(10) . . ? C13A C14A C61A 122.11(10) . . ? C15A C14A C61A 120.24(10) . . ? C13B C14B C15B 117.60(10) . . ? C13B C14B C61B 121.97(10) . . ? C15B C14B C61B 120.40(11) . . ? C16A C15A C14A 121.76(10) . . ? C16A C15A H15A 119.1 . . ? C14A C15A H15A 119.1 . . ? C16B C15B C14B 121.53(11) . . ? C16B C15B H15B 119.2 . . ? C14B C15B H15B 119.2 . . ? C15A C16A C17A 121.67(10) . . ? C15A C16A H16A 119.2 . . ? C17A C16A H16A 119.2 . . ? C15B C16B C17B 121.95(10) . . ? C15B C16B H16B 119.0 . . ? C17B C16B H16B 119.0 . . ? C16A C17A C12A 116.42(10) . . ? C16A C17A C18A 124.22(10) . . ? C12A C17A C18A 119.36(9) . . ? C16B C17B C12B 116.45(10) . . ? C16B C17B C18B 124.14(10) . . ? C12B C17B C18B 119.40(10) . . ? C9A C18A C17A 117.48(9) . . ? C9A C18A C1A 119.10(9) . . ? C17A C18A C1A 123.42(9) . . ? C9B C18B C17B 117.48(10) . . ? C9B C18B C1B 119.42(10) . . ? C17B C18B C1B 123.07(9) . . ? C20A O19A C1A 110.72(8) . . ? C20B O19B C1B 110.82(8) . . ? O20A C20A O19A 122.09(11) . . ? O20A C20A C21A 128.35(11) . . ? O19A C20A C21A 109.56(9) . . ? O20B C20B O19B 122.21(11) . . ? O20B C20B C21B 128.63(11) . . ? O19B C20B C21B 109.16(9) . . ? C26A C21A C22A 122.35(11) . . ? C26A C21A C20A 108.12(10) . . ? C22A C21A C20A 129.53(11) . . ? C26B C21B C22B 121.74(11) . . ? C26B C21B C20B 107.92(10) . . ? C22B C21B C20B 130.34(11) . . ? C23A C22A C21A 117.47(13) . . ? C23A C22A H22A 121.3 . . ? C21A C22A H22A 121.3 . . ? C23B C22B C21B 117.28(11) . . ? C23B C22B H22B 121.4 . . ? C21B C22B H22B 121.4 . . ? C22A C23A C24A 120.45(13) . . ? C22A C23A H23A 119.8 . . ? C24A C23A H23A 119.8 . . ? C22B C23B C24B 121.03(12) . . ? C22B C23B H23B 119.5 . . ? C24B C23B H23B 119.5 . . ? C23A C24A C25A 121.90(13) . . ? C23A C24A H24A 119.0 . . ? C25A C24A H24A 119.0 . . ? C25B C24B C23B 121.32(12) . . ? C25B C24B H24B 119.3 . . ? C23B C24B H24B 119.3 . . ? C26A C25A C24A 117.53(13) . . ? C26A C25A H25A 121.2 . . ? C24A C25A H25A 121.2 . . ? C26B C25B C24B 117.45(11) . . ? C26B C25B H25B 121.3 . . ? C24B C25B H25B 121.3 . . ? C21A C26A C25A 120.25(11) . . ? C21A C26A C1A 109.99(9) . . ? C25A C26A C1A 129.62(11) . . ? C25B C26B C21B 121.17(10) . . ? C25B C26B C1B 128.19(10) . . ? C21B C26B C1B 110.54(9) . . ? C5A N50A C53A 120.61(11) . . ? C5A N50A C51A 121.78(11) . . ? C53A N50A C51A 116.05(10) . . ? C5B N50B C53B 120.31(10) . . ? C5B N50B C51B 121.32(10) . . ? C53B N50B C51B 117.65(10) . . ? N50A C51A C52A 112.61(12) . . ? N50A C51A H51A 109.1 . . ? C52A C51A H51A 109.1 . . ? N50A C51A H51B 109.1 . . ? C52A C51A H51B 109.1 . . ? H51A C51A H51B 107.8 . . ? N50B C51B C52B 113.40(11) . . ? N50B C51B H51C 108.9 . . ? C52B C51B H51C 108.9 . . ? N50B C51B H51D 108.9 . . ? C52B C51B H51D 108.9 . . ? H51C C51B H51D 107.7 . . ? C51A C52A H52A 109.5 . . ? C51A C52A H52B 109.5 . . ? H52A C52A H52B 109.5 . . ? C51A C52A H52C 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? C51B C52B H52D 109.5 . . ? C51B C52B H52E 109.5 . . ? H52D C52B H52E 109.5 . . ? C51B C52B H52F 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? N50A C53A C54A 112.80(13) . . ? N50A C53A H53A 109.0 . . ? C54A C53A H53A 109.0 . . ? N50A C53A H53B 109.0 . . ? C54A C53A H53B 109.0 . . ? H53A C53A H53B 107.8 . . ? N50B C53B C54B 114.92(12) . . ? N50B C53B H53C 108.5 . . ? C54B C53B H53C 108.5 . . ? N50B C53B H53D 108.5 . . ? C54B C53B H53D 108.5 . . ? H53C C53B H53D 107.5 . . ? C53A C54A H54A 109.5 . . ? C53A C54A H54B 109.5 . . ? H54A C54A H54B 109.5 . . ? C53A C54A H54C 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C53B C54B H54D 109.5 . . ? C53B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C53B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? C62A C61A C66A 119.29(11) . . ? C62A C61A C14A 121.00(11) . . ? C66A C61A C14A 119.68(10) . . ? C62B C61B C66B 119.10(11) . . ? C62B C61B C14B 121.44(10) . . ? C66B C61B C14B 119.44(10) . . ? C63A C62A C61A 119.62(12) . . ? C63A C62A H62A 120.2 . . ? C61A C62A H62A 120.2 . . ? C61B C62B C63B 120.06(12) . . ? C61B C62B H62B 120.0 . . ? C63B C62B H62B 120.0 . . ? C64A C63A C62A 121.10(12) . . ? C64A C63A H63A 119.5 . . ? C62A C63A H63A 119.5 . . ? C64B C63B C62B 120.91(12) . . ? C64B C63B H63B 119.5 . . ? C62B C63B H63B 119.5 . . ? C63A C64A C65A 119.76(12) . . ? C63A C64A H64A 120.1 . . ? C65A C64A H64A 120.1 . . ? C63B C64B C65B 119.30(12) . . ? C63B C64B H64B 120.4 . . ? C65B C64B H64B 120.4 . . ? C65A O65A H65A 109.5 . . ? O65A C65A C64A 117.27(11) . . ? O65A C65A C66A 123.11(11) . . ? C64A C65A C66A 119.62(12) . . ? C65B O65B H65B 109.5 . . ? O65B C65B C64B 117.60(11) . . ? O65B C65B C66B 122.21(11) . . ? C64B C65B C66B 120.16(11) . . ? C65A C66A C61A 120.60(11) . . ? C65A C66A H66A 119.7 . . ? C61A C66A H66A 119.7 . . ? C61B C66B C65B 120.45(11) . . ? C61B C66B H66B 119.8 . . ? C65B C66B H66B 119.8 . . ? 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 C18A C1A C2A C7A 14.66(15) . . . . ? C26A C1A C2A C7A 147.38(10) . . . . ? O19A C1A C2A C7A -103.61(11) . . . . ? C18A C1A C2A C3A -170.46(10) . . . . ? C26A C1A C2A C3A -37.74(14) . . . . ? O19A C1A C2A C3A 71.27(13) . . . . ? C26B C1B C2B C7B 139.85(11) . . . . ? C18B C1B C2B C7B 9.67(14) . . . . ? O19B C1B C2B C7B -110.94(11) . . . . ? C26B C1B C2B C3B -40.07(14) . . . . ? C18B C1B C2B C3B -170.25(10) . . . . ? O19B C1B C2B C3B 69.15(13) . . . . ? C7A C2A C3A C4A 1.78(18) . . . . ? C1A C2A C3A C4A -173.38(12) . . . . ? C7B C2B C3B C4B 0.08(17) . . . . ? C1B C2B C3B C4B 180.00(11) . . . . ? C2A C3A C4A C5A 0.4(2) . . . . ? C2B C3B C4B C5B 0.63(19) . . . . ? C3A C4A C5A N50A 179.60(12) . . . . ? C3A C4A C5A C6A -2.08(18) . . . . ? C3B C4B C5B N50B -179.37(11) . . . . ? C3B C4B C5B C6B -0.08(17) . . . . ? N50A C5A C6A C7A 179.92(11) . . . . ? C4A C5A C6A C7A 1.61(17) . . . . ? N50B C5B C6B C7B 178.10(11) . . . . ? C4B C5B C6B C7B -1.19(17) . . . . ? C5A C6A C7A O8A -177.54(11) . . . . ? C5A C6A C7A C2A 0.60(18) . . . . ? C3A C2A C7A O8A 175.75(11) . . . . ? C1A C2A C7A O8A -9.08(17) . . . . ? C3A C2A C7A C6A -2.28(17) . . . . ? C1A C2A C7A C6A 172.89(11) . . . . ? C3B C2B C7B O8B 175.82(10) . . . . ? C1B C2B C7B O8B -4.10(17) . . . . ? C3B C2B C7B C6B -1.41(17) . . . . ? C1B C2B C7B C6B 178.67(10) . . . . ? C5B C6B C7B O8B -175.41(10) . . . . ? C5B C6B C7B C2B 2.01(18) . . . . ? C6A C7A O8A C9A 174.23(10) . . . . ? C2A C7A O8A C9A -3.94(16) . . . . ? C2B C7B O8B C9B -6.14(16) . . . . ? C6B C7B O8B C9B 171.31(10) . . . . ? C7A O8A C9A C18A 10.55(17) . . . . ? C7A O8A C9A C10A -168.10(10) . . . . ? C7B O8B C9B C18B 10.34(16) . . . . ? C7B O8B C9B C10B -168.88(10) . . . . ? O8A C9A C10A C11A 178.90(11) . . . . ? C18A C9A C10A C11A 0.22(18) . . . . ? O8B C9B C10B C11B 178.83(10) . . . . ? C18B C9B C10B C11B -0.41(18) . . . . ? C9A C10A C11A C12A 2.51(18) . . . . ? C9B C10B C11B C12B 2.15(17) . . . . ? C10A C11A C12A C13A -178.46(11) . . . . ? C10A C11A C12A C17A -0.83(18) . . . . ? C10B C11B C12B C13B 178.95(11) . . . . ? C10B C11B C12B C17B -0.49(17) . . . . ? C11A C12A C13A C14A 179.64(11) . . . . ? C17A C12A C13A C14A 2.03(17) . . . . ? C11B C12B C13B C14B -177.96(11) . . . . ? C17B C12B C13B C14B 1.48(17) . . . . ? C12A C13A C14A C15A 2.91(17) . . . . ? C12A C13A C14A C61A -173.62(11) . . . . ? C12B C13B C14B C15B 1.61(17) . . . . ? C12B C13B C14B C61B -176.55(11) . . . . ? C13A C14A C15A C16A -4.42(18) . . . . ? C61A C14A C15A C16A 172.18(11) . . . . ? C13B C14B C15B C16B -2.70(18) . . . . ? C61B C14B C15B C16B 175.50(11) . . . . ? C14A C15A C16A C17A 0.91(19) . . . . ? C14B C15B C16B C17B 0.66(18) . . . . ? C15A C16A C17A C12A 3.97(17) . . . . ? C15A C16A C17A C18A -175.54(11) . . . . ? C13A C12A C17A C16A -5.39(16) . . . . ? C11A C12A C17A C16A 176.99(10) . . . . ? C13A C12A C17A C18A 174.15(10) . . . . ? C11A C12A C17A C18A -3.47(16) . . . . ? C15B C16B C17B C12B 2.39(17) . . . . ? C15B C16B C17B C18B -178.79(11) . . . . ? C13B C12B C17B C16B -3.42(16) . . . . ? C11B C12B C17B C16B 176.03(10) . . . . ? C13B C12B C17B C18B 177.71(10) . . . . ? C11B C12B C17B C18B -2.85(16) . . . . ? O8A C9A C18A C17A 177.04(10) . . . . ? C10A C9A C18A C17A -4.44(17) . . . . ? O8A C9A C18A C1A -3.65(17) . . . . ? C10A C9A C18A C1A 174.86(10) . . . . ? C16A C17A C18A C9A -174.55(11) . . . . ? C12A C17A C18A C9A 5.95(15) . . . . ? C16A C17A C18A C1A 6.18(17) . . . . ? C12A C17A C18A C1A -173.32(10) . . . . ? C2A C1A C18A C9A -8.45(14) . . . . ? C26A C1A C18A C9A -138.09(10) . . . . ? O19A C1A C18A C9A 108.68(11) . . . . ? C2A C1A C18A C17A 170.82(10) . . . . ? C26A C1A C18A C17A 41.17(14) . . . . ? O19A C1A C18A C17A -72.06(12) . . . . ? O8B C9B C18B C17B 177.97(10) . . . . ? C10B C9B C18B C17B -2.88(16) . . . . ? O8B C9B C18B C1B -3.89(16) . . . . ? C10B C9B C18B C1B 175.26(10) . . . . ? C16B C17B C18B C9B -174.36(10) . . . . ? C12B C17B C18B C9B 4.42(15) . . . . ? C16B C17B C18B C1B 7.57(17) . . . . ? C12B C17B C18B C1B -173.65(10) . . . . ? C2B C1B C18B C9B -5.82(14) . . . . ? C26B C1B C18B C9B -133.36(10) . . . . ? O19B C1B C18B C9B 113.37(10) . . . . ? C2B C1B C18B C17B 172.21(9) . . . . ? C26B C1B C18B C17B 44.68(14) . . . . ? O19B C1B C18B C17B -68.59(12) . . . . ? C2A C1A O19A C20A -108.27(10) . . . . ? C18A C1A O19A C20A 130.91(9) . . . . ? C26A C1A O19A C20A 7.53(10) . . . . ? C2B C1B O19B C20B -107.95(10) . . . . ? C26B C1B O19B C20B 7.69(11) . . . . ? C18B C1B O19B C20B 130.03(9) . . . . ? C1A O19A C20A O20A 172.76(10) . . . . ? C1A O19A C20A C21A -6.81(12) . . . . ? C1B O19B C20B O20B 174.23(10) . . . . ? C1B O19B C20B C21B -5.89(12) . . . . ? O20A C20A C21A C26A -176.52(12) . . . . ? O19A C20A C21A C26A 3.01(12) . . . . ? O20A C20A C21A C22A 3.8(2) . . . . ? O19A C20A C21A C22A -176.65(11) . . . . ? O20B C20B C21B C26B -178.83(12) . . . . ? O19B C20B C21B C26B 1.30(12) . . . . ? O20B C20B C21B C22B 2.3(2) . . . . ? O19B C20B C21B C22B -177.60(11) . . . . ? C26A C21A C22A C23A 0.53(17) . . . . ? C20A C21A C22A C23A -179.86(12) . . . . ? C26B C21B C22B C23B -0.28(17) . . . . ? C20B C21B C22B C23B 178.48(12) . . . . ? C21A C22A C23A C24A 0.87(19) . . . . ? C21B C22B C23B C24B -0.21(19) . . . . ? C22A C23A C24A C25A -0.7(2) . . . . ? C22B C23B C24B C25B 1.3(2) . . . . ? C23A C24A C25A C26A -0.9(2) . . . . ? C23B C24B C25B C26B -1.89(19) . . . . ? C22A C21A C26A C25A -2.18(17) . . . . ? C20A C21A C26A C25A 178.13(10) . . . . ? C22A C21A C26A C1A -178.29(10) . . . . ? C20A C21A C26A C1A 2.03(12) . . . . ? C24A C25A C26A C21A 2.32(17) . . . . ? C24A C25A C26A C1A 177.56(11) . . . . ? C2A C1A C26A C21A 106.88(10) . . . . ? C18A C1A C26A C21A -122.82(10) . . . . ? O19A C1A C26A C21A -5.56(11) . . . . ? C2A C1A C26A C25A -68.75(15) . . . . ? C18A C1A C26A C25A 61.55(16) . . . . ? O19A C1A C26A C25A 178.81(11) . . . . ? C24B C25B C26B C21B 1.40(17) . . . . ? C24B C25B C26B C1B 177.59(11) . . . . ? C22B C21B C26B C25B -0.33(17) . . . . ? C20B C21B C26B C25B -179.34(10) . . . . ? C22B C21B C26B C1B -177.14(10) . . . . ? C20B C21B C26B C1B 3.85(12) . . . . ? C2B C1B C26B C25B -69.98(14) . . . . ? C18B C1B C26B C25B 58.36(15) . . . . ? O19B C1B C26B C25B 176.66(11) . . . . ? C2B C1B C26B C21B 106.54(10) . . . . ? C18B C1B C26B C21B -125.12(10) . . . . ? O19B C1B C26B C21B -6.82(11) . . . . ? C6A C5A N50A C53A 10.54(18) . . . . ? C4A C5A N50A C53A -171.21(12) . . . . ? C6A C5A N50A C51A 175.77(12) . . . . ? C4A C5A N50A C51A -5.98(19) . . . . ? C6B C5B N50B C53B -0.86(18) . . . . ? C4B C5B N50B C53B 178.40(12) . . . . ? C6B C5B N50B C51B -170.92(11) . . . . ? C4B C5B N50B C51B 8.34(17) . . . . ? C5A N50A C51A C52A -81.63(16) . . . . ? C53A N50A C51A C52A 84.24(16) . . . . ? C5B N50B C51B C52B 76.31(15) . . . . ? C53B N50B C51B C52B -94.00(14) . . . . ? C5A N50A C53A C54A -88.26(16) . . . . ? C51A N50A C53A C54A 105.70(15) . . . . ? C5B N50B C53B C54B -77.28(16) . . . . ? C51B N50B C53B C54B 93.13(14) . . . . ? C13A C14A C61A C62A -139.25(13) . . . . ? C15A C14A C61A C62A 44.31(17) . . . . ? C13A C14A C61A C66A 42.79(17) . . . . ? C15A C14A C61A C66A -133.65(12) . . . . ? C13B C14B C61B C62B -138.00(13) . . . . ? C15B C14B C61B C62B 43.88(17) . . . . ? C13B C14B C61B C66B 43.53(17) . . . . ? C15B C14B C61B C66B -134.59(12) . . . . ? C66A C61A C62A C63A -0.5(2) . . . . ? C14A C61A C62A C63A -178.52(12) . . . . ? C66B C61B C62B C63B -0.1(2) . . . . ? C14B C61B C62B C63B -178.58(13) . . . . ? C61A C62A C63A C64A 0.7(2) . . . . ? C61B C62B C63B C64B 0.6(2) . . . . ? C62A C63A C64A C65A -0.2(2) . . . . ? C62B C63B C64B C65B -0.7(2) . . . . ? C63A C64A C65A O65A 179.59(13) . . . . ? C63A C64A C65A C66A -0.4(2) . . . . ? C63B C64B C65B O65B 178.75(13) . . . . ? C63B C64B C65B C66B 0.4(2) . . . . ? O65A C65A C66A C61A -179.47(11) . . . . ? C64A C65A C66A C61A 0.48(19) . . . . ? C62A C61A C66A C65A -0.02(18) . . . . ? C14A C61A C66A C65A 177.98(11) . . . . ? C62B C61B C66B C65B -0.19(18) . . . . ? C14B C61B C66B C65B 178.32(11) . . . . ? O65B C65B C66B C61B -178.21(11) . . . . ? C64B C65B C66B C61B 0.01(18) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 31.47 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.396 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.048