Supplementary Material for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 1145 _publ_contact_author_name M.Bryce _publ_contact_author_address ; Department of Chemistry University of Durham South Road DURHAM DH1 3LE UNITED KINGDOM ; _publ_contact_author_email M.R.BRYCE@DURHAM.AC.UK loop_ _publ_author_name 'Oyston, Stephen' 'Wang, Changsheng' 'Perepichka, Igor F.' 'Batsanov, Andrei S.' 'Bryce, Martin R.' 'Ahn, Jin H.' 'Petty, Michael C.' _journal_name_full 'Journal of Materials Chemistry' _journal_volume ? _journal_page_first ? _journal_page_last ? _journal_year ? _database_code_depnum_ccdc_journal ? _publ_section_title ; Enhanced electron injection and efficiency in blended-layer organic light emitting diodes with aluminium cathodes: new 2,5-diaryl-1,3,4-oxadiazole-fluorene hybrids incorporating pyridine units ; #============================================================== data_(11) _database_code_depnum_ccdc_archive 'CCDC 282827' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2,7-Bis{5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl] -thien-2-yl}-9,9-dihexylfluorene ; _chemical_name_common ? _chemical_melting_point 526.0(2) _chemical_formula_moiety 'C57 H62 N4 O2 S2' _chemical_formula_sum 'C57 H62 N4 O2 S2' _chemical_formula_weight 899.23 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' S S 0.1246 0.1234 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.095(2) _cell_length_b 16.647(2) _cell_length_c 19.390(2) _cell_angle_alpha 82.61(1) _cell_angle_beta 87.70(1) _cell_angle_gamma 72.94(1) _cell_volume 4925(1) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3205 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 21.42 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1920 _exptl_absorpt_coefficient_mu 0.154 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ;The data collection nominally covered full sphere of reciprocal space, by a combination of 3 runs of 600 \w-scans and one of 300 scans (each scan 0.3\% \w, 90s exposure ); every set at different \f angle. Crystal to detector distance 4.94 cm. ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '60W microfocus Bede Microsource with glass polycapillary optics' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'ProteumM APEX CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number 0 _diffrn_reflns_number 47733 _diffrn_reflns_av_R_equivalents 0.0934 _diffrn_reflns_av_sigmaI/netI 0.1935 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17322 _reflns_number_gt 6940 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT version 6.28A (Bruker, 2002)' _computing_data_reduction 'SAINT version 6.28A (Bruker, 2002)' _computing_structure_solution 'SHELXTL version 6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXTL version 6.12 (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL version 6.12 (Bruker, 2001)' _computing_publication_material 'SHELXTL version 6.12 (Bruker, 2001)' _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. t-Bu group ---C(29')Me~3~ is rotationally disordered: methyl carbons (with their H atoms) occupy positions C(27'), C(28'), C(29') and C(27"), C(28"), C(29") with equal probability. t-Bu group ---C(42)Me~3~ is rotationally disordered with a tilt of the C(39)---C(42) bond: atoms C(42), C(43), C(44), C(45) (with their H) occupy positions A (85%) and B (15%). In each molecule one n-hexyl chain is disordered, except its first atom C(52) or C(52'). In the first molecule, the conformations C(53A)C(54A)C(55A)C(56A)C(57A) and C(53B)C(54B)C(55B)C(56B)C(57B) have equal occupancies (50%). In the second molecule, the conformation C(53')C(54')C(55')C(56')C(57') has 60% occupancy, and C(53")C(54")C(55")C(56")C(57") has 40% occupancy. ; _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^)+(0.0283P)^2^] 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 17322 _refine_ls_number_parameters 1169 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1468 _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.0993 _refine_ls_wR_factor_gt 0.0814 _refine_ls_goodness_of_fit_ref 0.719 _refine_ls_restrained_S_all 0.755 _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 S1 S 0.54469(6) 0.83101(5) 0.18247(5) 0.0352(2) Uani 1 1 d . . . S2 S -0.03389(6) 1.11149(5) -0.23718(4) 0.0344(2) Uani 1 1 d . . . O1 O 0.60979(14) 0.74225(13) 0.37942(11) 0.0346(6) Uani 1 1 d . . . O2 O -0.17254(14) 1.27060(12) -0.39232(10) 0.0313(6) Uani 1 1 d . . . N1 N 0.68900(19) 0.78138(18) 0.29384(14) 0.0446(8) Uani 1 1 d . . . N2 N 0.74345(18) 0.74318(18) 0.35144(15) 0.0462(8) Uani 1 1 d . . . N3 N -0.20571(19) 1.16338(17) -0.32932(14) 0.0383(8) Uani 1 1 d . . . N4 N -0.26954(18) 1.19954(18) -0.38143(15) 0.0400(8) Uani 1 1 d . . . C1 C 0.3062(2) 0.90270(18) 0.09190(17) 0.0302(9) Uani 1 1 d . . . H1 H 0.2705 0.8884 0.1295 0.036 Uiso 1 1 d R . . C2 C 0.3953(2) 0.88798(19) 0.10139(17) 0.0294(8) Uani 1 1 d . . . C3 C 0.4461(2) 0.9061(2) 0.04534(17) 0.0323(9) Uani 1 1 d . . . H3 H 0.5077 0.8930 0.0515 0.039 Uiso 1 1 d R . . C4 C 0.4094(2) 0.94368(19) -0.01888(17) 0.0320(9) Uani 1 1 d . . . H4 H 0.4449 0.9562 -0.0573 0.038 Uiso 1 1 d R . . C5 C 0.2797(2) 1.0474(2) -0.14884(17) 0.0350(9) Uani 1 1 d . . . H5 H 0.3382 1.0456 -0.1620 0.042 Uiso 1 1 d R . . C6 C 0.2117(2) 1.0909(2) -0.19242(17) 0.0348(9) Uani 1 1 d . . . H6 H 0.2226 1.1209 -0.2358 0.042 Uiso 1 1 d R . . C7 C 0.1258(2) 1.09281(19) -0.17510(16) 0.0298(9) Uani 1 1 d . . . C8 C 0.1097(2) 1.04871(18) -0.11161(16) 0.0286(8) Uani 1 1 d . . . H8 H 0.0516 1.0481 -0.0992 0.034 Uiso 1 1 d R . . C9 C 0.1754(2) 0.95893(19) 0.00543(16) 0.0283(8) Uani 1 1 d . B . C10 C 0.2694(2) 0.93837(19) 0.02769(17) 0.0283(8) Uani 1 1 d . . . C11 C 0.3202(2) 0.96172(19) -0.02699(17) 0.0288(8) Uani 1 1 d . . . C12 C 0.2629(2) 1.00569(19) -0.08509(16) 0.0264(8) Uani 1 1 d . . . C13 C 0.1774(2) 1.00643(19) -0.06683(16) 0.0273(8) Uani 1 1 d . . . C14 C 0.4339(2) 0.85470(19) 0.17107(18) 0.0304(9) Uani 1 1 d . . . C15 C 0.3938(2) 0.8414(2) 0.23265(18) 0.0379(9) Uani 1 1 d . . . H15 H 0.3323 0.8504 0.2365 0.045 Uiso 1 1 d R . . C16 C 0.4514(2) 0.8124(2) 0.28912(18) 0.0367(9) Uani 1 1 d . . . H16 H 0.4331 0.8000 0.3360 0.044 Uiso 1 1 d R . . C17 C 0.5359(2) 0.80470(19) 0.27073(16) 0.0307(9) Uani 1 1 d . . . C18 C 0.6122(2) 0.7786(2) 0.31233(18) 0.0330(9) Uani 1 1 d . . . C19 C 0.6949(2) 0.7211(2) 0.39937(18) 0.0330(9) Uani 1 1 d . . . C20 C 0.7196(2) 0.6764(2) 0.46868(18) 0.0327(9) Uani 1 1 d . . . C21 C 0.8058(2) 0.6288(2) 0.48026(18) 0.0419(10) Uani 1 1 d . . . H21 H 0.8472 0.6256 0.4430 0.050 Uiso 1 1 d R . . C22 C 0.8316(2) 0.5868(2) 0.54585(19) 0.0429(10) Uani 1 1 d . . . H22 H 0.8904 0.5521 0.5534 0.051 Uiso 1 1 d R . . C23 C 0.7739(2) 0.5919(2) 0.60108(18) 0.0333(9) Uani 1 1 d . . . C24 C 0.6881(2) 0.6407(2) 0.58849(18) 0.0397(10) Uani 1 1 d . . . H24 H 0.6471 0.6445 0.6261 0.048 Uiso 1 1 d R . . C25 C 0.6610(2) 0.6818(2) 0.52271(18) 0.0366(9) Uani 1 1 d . . . H25 H 0.6015 0.7144 0.5148 0.044 Uiso 1 1 d R . . C26 C 0.8033(2) 0.5422(2) 0.67244(18) 0.0414(10) Uani 1 1 d . . . C27 C 0.8976(2) 0.5373(3) 0.68672(19) 0.0740(14) Uani 1 1 d . . . H271 H 0.9353 0.5126 0.6493 0.111 Uiso 1 1 d R . . H272 H 0.9157 0.5017 0.7309 0.111 Uiso 1 1 d R . . H273 H 0.9019 0.5942 0.6897 0.111 Uiso 1 1 d R . . C28 C 0.7467(3) 0.5800(2) 0.73072(17) 0.0621(13) Uani 1 1 d . . . H281 H 0.7680 0.5463 0.7751 0.093 Uiso 1 1 d R . . H282 H 0.6870 0.5800 0.7233 0.093 Uiso 1 1 d R . . H283 H 0.7483 0.6382 0.7317 0.093 Uiso 1 1 d R . . C29 C 0.7984(3) 0.4524(2) 0.67146(19) 0.0716(14) Uani 1 1 d . . . H291 H 0.8352 0.4259 0.6343 0.107 Uiso 1 1 d R . . H292 H 0.7379 0.4550 0.6633 0.107 Uiso 1 1 d R . . H293 H 0.8176 0.4188 0.7163 0.107 Uiso 1 1 d R . . C30 C 0.0558(2) 1.1432(2) -0.22271(15) 0.0289(8) Uani 1 1 d . . . C31 C 0.0532(2) 1.2171(2) -0.26300(16) 0.0399(10) Uani 1 1 d . . . H31 H 0.0971 1.2454 -0.2620 0.048 Uiso 1 1 d R . . C32 C -0.0198(2) 1.2477(2) -0.30623(16) 0.0381(9) Uani 1 1 d . . . H32 H -0.0317 1.2991 -0.3377 0.046 Uiso 1 1 d R . . C33 C -0.0733(2) 1.1978(2) -0.29914(15) 0.0294(8) Uani 1 1 d . . . C34 C -0.1506(2) 1.2072(2) -0.33767(16) 0.0304(9) Uani 1 1 d . . . C35 C -0.2482(2) 1.2616(2) -0.41625(17) 0.0310(9) Uani 1 1 d . . . C36 C -0.2932(2) 1.3199(2) -0.47512(17) 0.0321(9) Uani 1 1 d . A . C37 C -0.2760(2) 1.3953(2) -0.49684(16) 0.0358(9) Uani 1 1 d . . . H37 H -0.2304 1.4092 -0.4750 0.043 Uiso 1 1 d R . . C38 C -0.3241(2) 1.4519(2) -0.54945(17) 0.0380(9) Uani 1 1 d . A . H38 H -0.3113 1.5042 -0.5643 0.046 Uiso 1 1 d R . . C39 C -0.3910(2) 1.4340(2) -0.58184(18) 0.0432(10) Uani 1 1 d . . . C40 C -0.4055(2) 1.3566(2) -0.5609(2) 0.0564(12) Uani 1 1 d . A . H40 H -0.4490 1.3418 -0.5847 0.068 Uiso 1 1 d R . . C41 C -0.3580(2) 1.3006(2) -0.50858(19) 0.0499(11) Uani 1 1 d . . . H41 H -0.3698 1.2477 -0.4946 0.060 Uiso 1 1 d R A . C42A C -0.4498(5) 1.5093(5) -0.6286(4) 0.026(2) Uiso 0.50 1 d P A 1 C43A C -0.4956(4) 1.5839(4) -0.5919(3) 0.0372(18) Uiso 0.50 1 d P A 1 H431 H -0.5315 1.6281 -0.6256 0.056 Uiso 0.50 1 d PR A 1 H432 H -0.4527 1.6056 -0.5719 0.056 Uiso 0.50 1 d PR A 1 H433 H -0.5325 1.5674 -0.5547 0.056 Uiso 0.50 1 d PR A 1 C44A C -0.5202(5) 1.4786(4) -0.6612(4) 0.040(2) Uiso 0.50 1 d P A 1 H441 H -0.4928 1.4294 -0.6855 0.060 Uiso 0.50 1 d PR A 1 H442 H -0.5545 1.5248 -0.6942 0.060 Uiso 0.50 1 d PR A 1 H443 H -0.5584 1.4633 -0.6244 0.060 Uiso 0.50 1 d PR A 1 C45A C -0.3956(4) 1.5366(5) -0.6902(3) 0.036(2) Uiso 0.50 1 d P A 1 H451 H -0.3654 1.4880 -0.7144 0.053 Uiso 0.50 1 d PR A 1 H452 H -0.3529 1.5602 -0.6723 0.053 Uiso 0.50 1 d PR A 1 H453 H -0.4346 1.5799 -0.7227 0.053 Uiso 0.50 1 d PR A 1 C42B C -0.4456(6) 1.4875(5) -0.6487(4) 0.038(3) Uiso 0.50 1 d P A 2 C43B C -0.4375(5) 1.4433(5) -0.7118(4) 0.072(3) Uiso 0.50 1 d P A 2 H434 H -0.4555 1.3918 -0.7010 0.108 Uiso 0.50 1 d PR A 2 H435 H -0.3770 1.4285 -0.7276 0.108 Uiso 0.50 1 d PR A 2 H436 H -0.4747 1.4811 -0.7486 0.108 Uiso 0.50 1 d PR A 2 C44B C -0.4197(5) 1.5677(5) -0.6639(4) 0.060(3) Uiso 0.50 1 d P A 2 H444 H -0.4253 1.5949 -0.6214 0.090 Uiso 0.50 1 d PR A 2 H445 H -0.4578 1.6061 -0.6999 0.090 Uiso 0.50 1 d PR A 2 H446 H -0.3594 1.5547 -0.6801 0.090 Uiso 0.50 1 d PR A 2 C45B C -0.5402(5) 1.5105(5) -0.6225(4) 0.062(2) Uiso 0.50 1 d P A 2 H454 H -0.5448 1.5395 -0.5810 0.092 Uiso 0.50 1 d PR A 2 H455 H -0.5577 1.4588 -0.6109 0.092 Uiso 0.50 1 d PR A 2 H456 H -0.5783 1.5479 -0.6589 0.092 Uiso 0.50 1 d PR A 2 C46 C 0.1130(2) 1.0149(2) 0.05409(16) 0.0333(9) Uani 1 1 d . . . H461 H 0.0532 1.0277 0.0362 0.043 Uiso 1 1 d R . . H462 H 0.1152 0.9817 0.1005 0.043 Uiso 1 1 d R . . C47 C 0.1293(2) 1.0981(2) 0.06328(16) 0.0348(9) Uani 1 1 d . . . H471 H 0.1291 1.1311 0.0170 0.045 Uiso 1 1 d R . . H472 H 0.1877 1.0860 0.0836 0.045 Uiso 1 1 d R . . C48 C 0.0634(2) 1.1506(2) 0.10936(17) 0.0449(10) Uani 1 1 d . . . H481 H 0.0049 1.1605 0.0900 0.058 Uiso 1 1 d R . . H482 H 0.0652 1.1182 0.1561 0.058 Uiso 1 1 d R . . C49 C 0.0767(2) 1.2352(2) 0.11682(17) 0.0483(11) Uani 1 1 d . . . H491 H 0.0739 1.2681 0.0703 0.063 Uiso 1 1 d R . . H492 H 0.1355 1.2254 0.1357 0.063 Uiso 1 1 d R . . C50 C 0.0105(3) 1.2872(3) 0.1638(2) 0.0681(13) Uani 1 1 d . . . H501 H -0.0485 1.2958 0.1458 0.089 Uiso 1 1 d R . . H502 H 0.0144 1.2553 0.2109 0.089 Uiso 1 1 d R . . C51 C 0.0233(3) 1.3718(3) 0.1689(2) 0.0911(16) Uani 1 1 d . . . H511 H -0.0209 1.4028 0.1997 0.137 Uiso 1 1 d R . . H512 H 0.0183 1.4042 0.1226 0.137 Uiso 1 1 d R . . H513 H 0.0811 1.3637 0.1878 0.137 Uiso 1 1 d R . . C52 C 0.1475(2) 0.87771(19) 0.00394(17) 0.0374(9) Uani 1 1 d D . . H521 H 0.0797 0.8983 -0.0029 0.045 Uiso 1 1 d R B . H522 H 0.1562 0.8348 0.0520 0.045 Uiso 1 1 d R . . C53A C 0.1859(4) 0.8220(5) -0.0584(4) 0.046(2) Uiso 0.50 1 d PD B 1 H531 H 0.1521 0.7818 -0.0621 0.059 Uiso 0.50 1 d PR B 1 H532 H 0.1771 0.8616 -0.1020 0.059 Uiso 0.50 1 d PR B 1 C54A C 0.2791(5) 0.7740(5) -0.0569(4) 0.068(3) Uiso 0.50 1 d PD B 1 H541 H 0.2897 0.7424 -0.0097 0.089 Uiso 0.50 1 d PR B 1 H542 H 0.3123 0.8158 -0.0607 0.089 Uiso 0.50 1 d PR B 1 C55A C 0.3093(6) 0.7232(6) -0.1215(5) 0.065(3) Uiso 0.50 1 d PD B 1 H551 H 0.3087 0.6653 -0.1024 0.084 Uiso 0.50 1 d PR B 1 H552 H 0.2775 0.7393 -0.1661 0.084 Uiso 0.50 1 d PR B 1 C56A C 0.4084(5) 0.6816(6) -0.1258(5) 0.076(3) Uiso 0.50 1 d PD B 1 H561 H 0.4383 0.7261 -0.1276 0.099 Uiso 0.50 1 d PR B 1 H562 H 0.4278 0.6418 -0.0831 0.099 Uiso 0.50 1 d PR B 1 C57A C 0.4329(5) 0.6382(5) -0.1833(4) 0.067(2) Uiso 0.50 1 d PD B 1 H571 H 0.4962 0.6141 -0.1839 0.100 Uiso 0.50 1 d PR B 1 H572 H 0.4142 0.6772 -0.2258 0.100 Uiso 0.50 1 d PR B 1 H573 H 0.4055 0.5925 -0.1808 0.100 Uiso 0.50 1 d PR B 1 C53B C 0.2050(5) 0.8063(4) -0.0218(3) 0.046(2) Uiso 0.50 1 d PD B 2 H533 H 0.1850 0.7561 -0.0064 0.060 Uiso 0.50 1 d PR B 2 H534 H 0.2637 0.7956 -0.0023 0.060 Uiso 0.50 1 d PR B 2 C54B C 0.2089(5) 0.8164(4) -0.1016(3) 0.040(2) Uiso 0.50 1 d PD B 2 H543 H 0.2344 0.8629 -0.1174 0.052 Uiso 0.50 1 d PR B 2 H544 H 0.1499 0.8317 -0.1216 0.052 Uiso 0.50 1 d PR B 2 C55B C 0.2548(5) 0.7337(5) -0.1306(4) 0.066(3) Uiso 0.50 1 d PD B 2 H553 H 0.2415 0.7362 -0.1803 0.086 Uiso 0.50 1 d PR B 2 H554 H 0.2377 0.6855 -0.1052 0.086 Uiso 0.50 1 d PR B 2 C56B C 0.3404(6) 0.6878(7) -0.1045(6) 0.103(4) Uiso 0.50 1 d PD B 2 H563 H 0.3385 0.6738 -0.0534 0.134 Uiso 0.50 1 d PR B 2 H564 H 0.3625 0.6344 -0.1255 0.134 Uiso 0.50 1 d PR B 2 C57B C 0.3947(7) 0.7390(7) -0.1220(6) 0.120(4) Uiso 0.50 1 d PD B 2 H574 H 0.4538 0.7086 -0.1060 0.179 Uiso 0.50 1 d PR B 2 H575 H 0.3733 0.7909 -0.0997 0.179 Uiso 0.50 1 d PR B 2 H576 H 0.3949 0.7537 -0.1725 0.179 Uiso 0.50 1 d PR B 2 S1' S 0.42322(7) 0.20998(6) 0.22655(5) 0.0529(3) Uani 1 1 d . . . S2' S 0.13484(6) 0.51618(6) -0.33525(5) 0.0497(3) Uani 1 1 d . . . O1' O 0.53719(15) 0.05260(14) 0.39144(12) 0.0438(6) Uani 1 1 d . . . O2' O 0.04383(15) 0.73799(15) -0.45261(12) 0.0447(7) Uani 1 1 d . . . N1' N 0.4880(2) 0.19286(19) 0.37802(17) 0.0516(9) Uani 1 1 d . . . N2' N 0.5285(2) 0.1656(2) 0.44368(16) 0.0513(9) Uani 1 1 d . . . N3' N 0.0407(2) 0.61093(19) -0.47468(16) 0.0482(9) Uani 1 1 d . . . N4' N -0.00576(19) 0.6727(2) -0.52747(15) 0.0475(9) Uani 1 1 d . . . C1' C 0.3603(2) 0.2828(2) 0.07466(18) 0.0418(10) Uani 1 1 d . . . H1' H 0.3787 0.3148 0.1049 0.050 Uiso 1 1 d R . . C2' C 0.3704(2) 0.1966(2) 0.09471(18) 0.0368(9) Uani 1 1 d . . . C3' C 0.3424(2) 0.1514(2) 0.04923(19) 0.0401(10) Uani 1 1 d . . . H3' H 0.3465 0.0935 0.0629 0.048 Uiso 1 1 d R . . C4' C 0.3078(2) 0.1901(2) -0.01549(19) 0.0398(9) Uani 1 1 d . . . H4' H 0.2903 0.1580 -0.0461 0.048 Uiso 1 1 d R . . C5' C 0.2371(2) 0.3144(2) -0.1589(2) 0.0504(11) Uani 1 1 d . . . H5' H 0.2347 0.2592 -0.1643 0.060 Uiso 1 1 d R . . C6' C 0.2093(2) 0.3811(2) -0.2124(2) 0.0511(11) Uani 1 1 d . . . H6' H 0.1875 0.3712 -0.2542 0.061 Uiso 1 1 d R . . C7' C 0.2138(2) 0.4619(2) -0.2057(2) 0.0437(10) Uani 1 1 d . . . C8' C 0.2470(2) 0.4766(2) -0.14464(19) 0.0419(10) Uani 1 1 d . . . H8' H 0.2511 0.5313 -0.1397 0.050 Uiso 1 1 d R . . C9' C 0.3141(2) 0.4124(2) -0.02213(18) 0.0387(9) Uani 1 1 d . D . C10' C 0.3263(2) 0.3214(2) 0.01046(19) 0.0366(9) Uani 1 1 d . . . C11' C 0.3004(2) 0.2747(2) -0.03507(19) 0.0374(9) Uani 1 1 d . . . C12' C 0.2680(2) 0.3306(2) -0.0986(2) 0.0391(10) Uani 1 1 d . . . C13' C 0.2747(2) 0.4108(2) -0.09123(18) 0.0373(9) Uani 1 1 d . . . C14' C 0.4084(2) 0.1533(2) 0.16139(18) 0.0376(9) Uani 1 1 d . . . C15' C 0.4360(2) 0.0690(2) 0.18398(19) 0.0466(10) Uani 1 1 d . . . H15' H 0.4332 0.0267 0.1564 0.056 Uiso 1 1 d R . . C16' C 0.4689(2) 0.0493(2) 0.25195(19) 0.0448(10) Uani 1 1 d . . . H16' H 0.4904 -0.0068 0.2745 0.054 Uiso 1 1 d R . . C17' C 0.4670(2) 0.1185(2) 0.28192(19) 0.0397(10) Uani 1 1 d . . . C18' C 0.4948(2) 0.1251(2) 0.3494(2) 0.0419(10) Uani 1 1 d . . . C19' C 0.5565(2) 0.0841(2) 0.44913(19) 0.0426(10) Uani 1 1 d . . . C20' C 0.6101(2) 0.0276(2) 0.50343(19) 0.0435(10) Uani 1 1 d . . . C21' C 0.6351(3) 0.0619(2) 0.55700(19) 0.0578(12) Uani 1 1 d . . . H21' H 0.6102 0.1203 0.5610 0.069 Uiso 1 1 d R . . C22' C 0.6950(3) 0.0123(3) 0.60567(19) 0.0609(13) Uani 1 1 d . . . H22' H 0.7119 0.0381 0.6415 0.073 Uiso 1 1 d R . . C23' C 0.7315(3) -0.0746(2) 0.60338(18) 0.0463(10) Uani 1 1 d . C . C24' C 0.7014(2) -0.1082(2) 0.55062(19) 0.0475(10) Uani 1 1 d . . . H24' H 0.7218 -0.1675 0.5487 0.057 Uiso 1 1 d R . . C25' C 0.6421(2) -0.0588(2) 0.50122(19) 0.0442(10) Uani 1 1 d . . . H25' H 0.6240 -0.0842 0.4657 0.053 Uiso 1 1 d R . . C26' C 0.8038(3) -0.1259(3) 0.6544(2) 0.0506(11) Uani 1 1 d . . . C27' C 0.7732(3) -0.1127(3) 0.7277(2) 0.0646(15) Uani 0.85 1 d P C 1 H274 H 0.8198 -0.1457 0.7597 0.097 Uiso 0.85 1 d PR C 1 H275 H 0.7214 -0.1317 0.7379 0.097 Uiso 0.85 1 d PR C 1 H276 H 0.7595 -0.0526 0.7335 0.097 Uiso 0.85 1 d PR C 1 C28' C 0.8325(3) -0.2193(3) 0.6434(3) 0.0698(16) Uani 0.85 1 d P C 1 H284 H 0.8788 -0.2494 0.6767 0.105 Uiso 0.85 1 d PR C 1 H285 H 0.8544 -0.2256 0.5960 0.105 Uiso 0.85 1 d PR C 1 H286 H 0.7835 -0.2430 0.6514 0.105 Uiso 0.85 1 d PR C 1 C29' C 0.8816(3) -0.0909(3) 0.6379(2) 0.0654(15) Uani 0.85 1 d P C 1 H294 H 0.9290 -0.1229 0.6696 0.098 Uiso 0.85 1 d PR C 1 H295 H 0.8652 -0.0309 0.6448 0.098 Uiso 0.85 1 d PR C 1 H296 H 0.9007 -0.0971 0.5898 0.098 Uiso 0.85 1 d PR C 1 C27" C 0.882(2) -0.177(2) 0.6273(16) 0.082(10) Uiso 0.15 1 d P C 2 H277 H 0.9216 -0.2051 0.6660 0.123 Uiso 0.15 1 d PR C 2 H278 H 0.9101 -0.1421 0.5952 0.123 Uiso 0.15 1 d PR C 2 H279 H 0.8690 -0.2193 0.6027 0.123 Uiso 0.15 1 d PR C 2 C28" C 0.829(2) -0.0725(18) 0.7117(15) 0.075(9) Uiso 0.15 1 d P C 2 H287 H 0.7760 -0.0354 0.7306 0.112 Uiso 0.15 1 d PR C 2 H288 H 0.8644 -0.0381 0.6889 0.112 Uiso 0.15 1 d PR C 2 H289 H 0.8617 -0.1122 0.7495 0.112 Uiso 0.15 1 d PR C 2 C29" C 0.7688(17) -0.1934(17) 0.7064(14) 0.062(8) Uiso 0.15 1 d P C 2 H297 H 0.7137 -0.1652 0.7280 0.093 Uiso 0.15 1 d PR C 2 H298 H 0.8121 -0.2210 0.7426 0.093 Uiso 0.15 1 d PR C 2 H299 H 0.7602 -0.2359 0.6791 0.093 Uiso 0.15 1 d PR C 2 C30' C 0.1816(2) 0.5318(2) -0.26178(19) 0.0435(10) Uani 1 1 d . . . C31' C 0.1811(2) 0.6143(2) -0.2644(2) 0.0541(11) Uani 1 1 d . . . H31' H 0.2042 0.6354 -0.2287 0.065 Uiso 1 1 d R . . C32' C 0.1415(2) 0.6647(2) -0.32519(19) 0.0519(11) Uani 1 1 d . . . H32' H 0.1358 0.7234 -0.3350 0.062 Uiso 1 1 d R . . C33' C 0.1128(2) 0.6207(2) -0.36841(19) 0.0410(10) Uani 1 1 d . . . C34' C 0.0674(2) 0.6519(2) -0.4326(2) 0.0418(10) Uani 1 1 d . . . C35' C -0.0033(2) 0.7448(3) -0.51146(19) 0.0408(10) Uani 1 1 d . . . C36' C -0.0460(2) 0.8297(2) -0.54711(18) 0.0402(10) Uani 1 1 d . . . C37' C -0.0128(2) 0.8968(2) -0.54734(17) 0.0420(10) Uani 1 1 d . . . H37' H 0.0408 0.8890 -0.5249 0.050 Uiso 1 1 d R . . C38' C -0.0564(2) 0.9757(2) -0.58126(16) 0.0433(10) Uani 1 1 d . . . H38' H -0.0323 1.0213 -0.5810 0.052 Uiso 1 1 d R . . C39' C -0.1350(2) 0.9901(2) -0.61516(17) 0.0405(10) Uani 1 1 d . . . C40' C -0.1676(2) 0.9212(2) -0.61488(18) 0.0463(10) Uani 1 1 d . . . H40' H -0.2211 0.9285 -0.6373 0.056 Uiso 1 1 d R . . C41' C -0.1234(2) 0.8416(2) -0.58116(18) 0.0476(10) Uani 1 1 d . . . H41' H -0.1462 0.7952 -0.5821 0.057 Uiso 1 1 d R . . C42' C -0.1827(2) 1.0779(2) -0.65085(18) 0.0438(10) Uani 1 1 d . . . C43' C -0.1241(2) 1.1047(2) -0.70788(18) 0.0552(11) Uani 1 1 d . . . H437 H -0.1547 1.1610 -0.7308 0.083 Uiso 1 1 d R . . H438 H -0.1102 1.0643 -0.7422 0.083 Uiso 1 1 d R . . H439 H -0.0703 1.1065 -0.6871 0.083 Uiso 1 1 d R . . C44' C -0.2039(3) 1.1394(2) -0.59578(18) 0.0634(12) Uani 1 1 d . . . H447 H -0.2345 1.1959 -0.6183 0.095 Uiso 1 1 d R . . H448 H -0.1501 1.1410 -0.5748 0.095 Uiso 1 1 d R . . H449 H -0.2409 1.1212 -0.5596 0.095 Uiso 1 1 d R . . C45' C -0.2681(2) 1.0818(2) -0.6845(2) 0.0661(13) Uani 1 1 d . . . H457 H -0.2954 1.1396 -0.7063 0.099 Uiso 1 1 d R . . H458 H -0.3073 1.0654 -0.6492 0.099 Uiso 1 1 d R . . H459 H -0.2562 1.0429 -0.7199 0.099 Uiso 1 1 d R . . C46' C 0.4014(2) 0.4324(2) -0.03256(17) 0.0389(9) Uani 1 1 d . . . H463 H 0.3905 0.4912 -0.0553 0.051 Uiso 1 1 d R . . H464 H 0.4261 0.4296 0.0139 0.051 Uiso 1 1 d R . . C47' C 0.4681(2) 0.3741(2) -0.07522(17) 0.0366(9) Uani 1 1 d . . . H473 H 0.4415 0.3723 -0.1199 0.048 Uiso 1 1 d R . . H474 H 0.4838 0.3162 -0.0500 0.048 Uiso 1 1 d R . . C48' C 0.5503(2) 0.4008(2) -0.09010(17) 0.0416(10) Uani 1 1 d . . . H483 H 0.5349 0.4586 -0.1155 0.054 Uiso 1 1 d R . . H484 H 0.5773 0.4025 -0.0456 0.054 Uiso 1 1 d R . . C49' C 0.6158(2) 0.3419(2) -0.13223(18) 0.0438(10) Uani 1 1 d . . . H493 H 0.5898 0.3437 -0.1780 0.057 Uiso 1 1 d R . . H494 H 0.6271 0.2835 -0.1085 0.057 Uiso 1 1 d R . . C50' C 0.7013(2) 0.3619(2) -0.14430(19) 0.0511(11) Uani 1 1 d . . . H503 H 0.6909 0.4191 -0.1702 0.066 Uiso 1 1 d R . . H504 H 0.7268 0.3622 -0.0988 0.066 Uiso 1 1 d R . . C51' C 0.7659(2) 0.2981(2) -0.1849(2) 0.0655(12) Uani 1 1 d . . . H514 H 0.8201 0.3137 -0.1915 0.098 Uiso 1 1 d R . . H515 H 0.7414 0.2982 -0.2303 0.098 Uiso 1 1 d R . . H516 H 0.7778 0.2415 -0.1589 0.098 Uiso 1 1 d R . . C52' C 0.2534(2) 0.4775(2) 0.0207(2) 0.0600(12) Uani 1 1 d . . . H521' H 0.2875 0.4809 0.0610 0.078 Uiso 1 1 d R D . H522' H 0.2413 0.5331 -0.0083 0.078 Uiso 1 1 d R . . C53' C 0.1718(4) 0.4720(4) 0.0446(3) 0.0440(19) Uiso 0.60 1 d P D 1 H535 H 0.1805 0.4208 0.0788 0.057 Uiso 0.60 1 d PR D 1 H536 H 0.1394 0.4642 0.0049 0.057 Uiso 0.60 1 d PR D 1 C54' C 0.1141(4) 0.5491(4) 0.0799(3) 0.0412(18) Uiso 0.60 1 d P D 1 H545 H 0.0617 0.5352 0.0997 0.054 Uiso 0.60 1 d PR D 1 H546 H 0.1466 0.5589 0.1187 0.054 Uiso 0.60 1 d PR D 1 C55' C 0.0866(4) 0.6286(4) 0.0301(3) 0.063(2) Uiso 0.60 1 d P D 1 H555 H 0.0510 0.6193 -0.0069 0.082 Uiso 0.60 1 d PR D 1 H556 H 0.1393 0.6393 0.0077 0.082 Uiso 0.60 1 d PR D 1 C56' C 0.0342(4) 0.7101(5) 0.0629(4) 0.062(2) Uiso 0.60 1 d P D 1 H565 H 0.0674 0.7193 0.1015 0.080 Uiso 0.60 1 d PR D 1 H566 H 0.0238 0.7603 0.0273 0.080 Uiso 0.60 1 d PR D 1 C57' C -0.0514(4) 0.6975(4) 0.0892(3) 0.0513(19) Uiso 0.60 1 d P D 1 H574' H -0.0847 0.7475 0.1105 0.077 Uiso 0.60 1 d PR D 1 H575' H -0.0406 0.6474 0.1240 0.077 Uiso 0.60 1 d PR D 1 H576' H -0.0845 0.6899 0.0505 0.077 Uiso 0.60 1 d PR D 1 C53" C 0.1504(6) 0.4617(6) 0.0176(5) 0.033(2) Uiso 0.40 1 d P D 2 H537 H 0.1393 0.4529 -0.0303 0.043 Uiso 0.40 1 d PR D 2 H538 H 0.1500 0.4097 0.0487 0.043 Uiso 0.40 1 d PR D 2 C54" C 0.0766(5) 0.5377(5) 0.0401(4) 0.035(2) Uiso 0.40 1 d P D 2 H547 H 0.0698 0.5867 0.0039 0.045 Uiso 0.40 1 d PR D 2 H548 H 0.0216 0.5222 0.0423 0.045 Uiso 0.40 1 d PR D 2 C55" C 0.0912(6) 0.5648(6) 0.1101(5) 0.042(3) Uiso 0.40 1 d P D 2 H557 H 0.1425 0.5864 0.1065 0.054 Uiso 0.40 1 d PR D 2 H558 H 0.1040 0.5145 0.1456 0.054 Uiso 0.40 1 d PR D 2 C56" C 0.0153(5) 0.6304(5) 0.1344(4) 0.042(2) Uiso 0.40 1 d P D 2 H567 H -0.0369 0.6107 0.1337 0.055 Uiso 0.40 1 d PR D 2 H568 H 0.0248 0.6372 0.1832 0.055 Uiso 0.40 1 d PR D 2 C57" C -0.0025(8) 0.7129(7) 0.0922(6) 0.070(4) Uiso 0.40 1 d P D 2 H577 H -0.0549 0.7520 0.1094 0.105 Uiso 0.40 1 d PR D 2 H578 H -0.0109 0.7068 0.0436 0.105 Uiso 0.40 1 d PR D 2 H579 H 0.0470 0.7351 0.0955 0.105 Uiso 0.40 1 d PR D 2 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 S1 0.0254(5) 0.0341(6) 0.0437(6) 0.0068(5) -0.0079(5) -0.0086(4) S2 0.0316(6) 0.0293(5) 0.0376(5) 0.0076(4) -0.0015(5) -0.0064(4) O1 0.0288(15) 0.0321(14) 0.0423(15) 0.0051(12) -0.0088(12) -0.0108(12) O2 0.0319(15) 0.0269(14) 0.0306(13) 0.0049(11) -0.0024(12) -0.0049(11) N1 0.029(2) 0.057(2) 0.047(2) 0.0161(17) -0.0121(17) -0.0191(17) N2 0.0310(19) 0.060(2) 0.047(2) 0.0136(17) -0.0132(17) -0.0198(17) N3 0.038(2) 0.0362(19) 0.0405(19) 0.0032(15) -0.0028(16) -0.0136(16) N4 0.037(2) 0.0351(19) 0.0442(19) 0.0060(16) -0.0073(16) -0.0092(16) C1 0.024(2) 0.022(2) 0.042(2) 0.0066(17) 0.0006(18) -0.0078(16) C2 0.023(2) 0.023(2) 0.041(2) 0.0002(17) -0.0074(18) -0.0060(16) C3 0.021(2) 0.036(2) 0.041(2) -0.0042(18) -0.0014(18) -0.0093(17) C4 0.030(2) 0.032(2) 0.037(2) -0.0060(18) 0.0048(18) -0.0133(18) C5 0.029(2) 0.036(2) 0.043(2) -0.0048(19) 0.0033(19) -0.0150(18) C6 0.038(2) 0.036(2) 0.032(2) 0.0037(17) -0.0018(19) -0.0165(19) C7 0.037(2) 0.025(2) 0.026(2) -0.0005(17) 0.0004(18) -0.0088(18) C8 0.021(2) 0.025(2) 0.038(2) -0.0006(17) 0.0035(17) -0.0066(17) C9 0.019(2) 0.029(2) 0.034(2) 0.0087(17) -0.0049(17) -0.0070(16) C10 0.021(2) 0.020(2) 0.041(2) 0.0052(17) -0.0035(18) -0.0054(16) C11 0.024(2) 0.021(2) 0.042(2) -0.0030(17) -0.0010(18) -0.0081(17) C12 0.027(2) 0.023(2) 0.029(2) 0.0013(16) -0.0010(17) -0.0088(17) C13 0.023(2) 0.0195(19) 0.038(2) -0.0022(16) -0.0002(18) -0.0044(16) C14 0.020(2) 0.027(2) 0.044(2) -0.0008(18) -0.0006(18) -0.0064(16) C15 0.023(2) 0.040(2) 0.049(2) -0.002(2) -0.007(2) -0.0082(18) C16 0.035(2) 0.037(2) 0.037(2) 0.0014(18) -0.0031(19) -0.0101(19) C17 0.030(2) 0.025(2) 0.037(2) 0.0004(17) -0.0029(19) -0.0089(17) C18 0.035(2) 0.027(2) 0.036(2) 0.0079(18) -0.007(2) -0.0114(18) C19 0.027(2) 0.030(2) 0.045(2) -0.0002(19) -0.009(2) -0.0120(18) C20 0.031(2) 0.029(2) 0.041(2) -0.0022(18) -0.006(2) -0.0135(18) C21 0.033(2) 0.044(2) 0.047(2) 0.003(2) -0.005(2) -0.012(2) C22 0.026(2) 0.039(2) 0.057(3) 0.009(2) -0.015(2) -0.0040(19) C23 0.033(2) 0.022(2) 0.045(2) -0.0004(18) -0.015(2) -0.0088(18) C24 0.035(2) 0.041(2) 0.044(2) -0.002(2) -0.003(2) -0.012(2) C25 0.030(2) 0.033(2) 0.045(2) 0.0004(19) -0.010(2) -0.0062(18) C26 0.044(3) 0.034(2) 0.045(2) 0.001(2) -0.016(2) -0.0092(19) C27 0.059(3) 0.112(4) 0.050(3) 0.007(3) -0.028(2) -0.027(3) C28 0.085(3) 0.047(3) 0.040(2) 0.012(2) -0.013(2) -0.002(2) C29 0.104(4) 0.034(3) 0.069(3) 0.016(2) -0.038(3) -0.013(2) C30 0.035(2) 0.027(2) 0.0227(19) 0.0060(16) 0.0013(17) -0.0097(17) C31 0.049(3) 0.041(2) 0.034(2) 0.0055(19) -0.009(2) -0.024(2) C32 0.050(3) 0.035(2) 0.028(2) 0.0064(18) -0.009(2) -0.015(2) C33 0.032(2) 0.027(2) 0.0246(19) 0.0008(16) 0.0031(17) -0.0053(18) C34 0.032(2) 0.027(2) 0.029(2) -0.0041(18) 0.0030(18) -0.0037(18) C35 0.021(2) 0.030(2) 0.041(2) -0.0078(19) 0.0031(18) -0.0036(18) C36 0.029(2) 0.026(2) 0.037(2) 0.0018(18) -0.0028(18) -0.0029(18) C37 0.033(2) 0.041(2) 0.033(2) -0.0030(19) -0.0010(18) -0.0103(19) C38 0.035(2) 0.033(2) 0.042(2) 0.0052(19) 0.0040(19) -0.0086(19) C39 0.029(2) 0.041(3) 0.053(3) 0.011(2) -0.001(2) -0.006(2) C40 0.045(3) 0.052(3) 0.072(3) 0.018(2) -0.029(2) -0.020(2) C41 0.044(3) 0.037(2) 0.068(3) 0.017(2) -0.019(2) -0.019(2) C46 0.021(2) 0.043(2) 0.031(2) 0.0142(18) -0.0022(17) -0.0094(18) C47 0.027(2) 0.042(2) 0.034(2) 0.0031(18) 0.0005(17) -0.0103(18) C48 0.040(2) 0.061(3) 0.039(2) -0.012(2) 0.0008(19) -0.020(2) C49 0.047(3) 0.064(3) 0.035(2) -0.015(2) 0.001(2) -0.014(2) C50 0.070(3) 0.084(3) 0.071(3) -0.047(3) 0.025(3) -0.042(3) C51 0.084(4) 0.108(4) 0.111(4) -0.069(3) 0.035(3) -0.056(3) C52 0.025(2) 0.029(2) 0.055(2) 0.0094(18) -0.0028(18) -0.0072(17) S1' 0.0729(8) 0.0321(6) 0.0535(7) 0.0000(5) 0.0033(6) -0.0174(6) S2' 0.0415(7) 0.0388(6) 0.0665(7) -0.0029(5) -0.0103(6) -0.0086(5) O1' 0.0525(17) 0.0355(16) 0.0443(16) -0.0028(13) 0.0067(13) -0.0161(14) O2' 0.0408(16) 0.0480(18) 0.0432(16) -0.0050(13) -0.0085(13) -0.0088(13) N1' 0.059(2) 0.036(2) 0.060(2) -0.0048(18) 0.0029(19) -0.0145(18) N2' 0.065(2) 0.040(2) 0.052(2) -0.0063(18) 0.0035(19) -0.0201(19) N3' 0.048(2) 0.048(2) 0.052(2) -0.0056(19) -0.0076(18) -0.0176(18) N4' 0.051(2) 0.048(2) 0.047(2) -0.0053(18) -0.0041(17) -0.0203(19) C1' 0.048(3) 0.030(2) 0.048(2) -0.005(2) 0.010(2) -0.015(2) C2' 0.030(2) 0.029(2) 0.048(2) -0.001(2) 0.0096(19) -0.0059(18) C3' 0.030(2) 0.027(2) 0.062(3) 0.000(2) 0.004(2) -0.0097(18) C4' 0.026(2) 0.031(2) 0.064(3) -0.005(2) 0.000(2) -0.0122(18) C5' 0.040(3) 0.025(2) 0.084(3) 0.002(2) -0.017(2) -0.0080(19) C6' 0.040(3) 0.034(3) 0.077(3) -0.001(2) -0.023(2) -0.006(2) C7' 0.027(2) 0.030(2) 0.070(3) -0.002(2) -0.006(2) -0.0044(19) C8' 0.035(2) 0.027(2) 0.063(3) -0.002(2) 0.001(2) -0.0105(19) C9' 0.040(2) 0.027(2) 0.045(2) -0.0012(18) 0.007(2) -0.0060(19) C10' 0.034(2) 0.024(2) 0.048(2) 0.0012(19) 0.0129(19) -0.0076(18) C11' 0.028(2) 0.025(2) 0.056(3) 0.002(2) 0.0039(19) -0.0057(18) C12' 0.025(2) 0.029(2) 0.062(3) 0.000(2) -0.008(2) -0.0086(18) C13' 0.027(2) 0.029(2) 0.053(3) -0.002(2) 0.0000(19) -0.0055(18) C14' 0.037(2) 0.027(2) 0.046(2) -0.0039(19) 0.0131(19) -0.0058(18) C15' 0.054(3) 0.030(2) 0.053(3) -0.008(2) 0.001(2) -0.008(2) C16' 0.052(3) 0.024(2) 0.054(3) 0.000(2) 0.000(2) -0.008(2) C17' 0.040(2) 0.034(2) 0.045(2) 0.002(2) 0.004(2) -0.0135(19) C18' 0.043(3) 0.031(3) 0.050(3) -0.002(2) 0.013(2) -0.012(2) C19' 0.052(3) 0.036(3) 0.046(3) -0.009(2) 0.006(2) -0.021(2) C20' 0.055(3) 0.041(3) 0.039(2) -0.002(2) 0.009(2) -0.023(2) C21' 0.110(4) 0.036(3) 0.033(2) -0.001(2) 0.000(2) -0.031(3) C22' 0.109(4) 0.049(3) 0.036(2) -0.001(2) 0.002(3) -0.042(3) C23' 0.066(3) 0.048(3) 0.037(2) -0.002(2) 0.010(2) -0.037(2) C24' 0.051(3) 0.040(3) 0.058(3) -0.011(2) 0.006(2) -0.023(2) C25' 0.047(3) 0.046(3) 0.046(2) -0.009(2) 0.003(2) -0.022(2) C26' 0.052(3) 0.057(3) 0.051(3) -0.004(2) -0.006(2) -0.028(2) C27' 0.043(3) 0.114(5) 0.034(3) 0.011(3) -0.005(2) -0.026(3) C28' 0.073(4) 0.057(4) 0.082(4) 0.007(3) -0.029(3) -0.027(3) C29' 0.061(4) 0.082(4) 0.071(4) -0.024(3) 0.021(3) -0.044(3) C30' 0.036(2) 0.036(2) 0.059(3) -0.005(2) -0.008(2) -0.010(2) C31' 0.056(3) 0.039(3) 0.066(3) 0.000(2) -0.018(2) -0.013(2) C32' 0.057(3) 0.032(2) 0.062(3) 0.005(2) -0.011(2) -0.008(2) C33' 0.034(2) 0.031(2) 0.053(3) -0.003(2) -0.009(2) -0.0026(19) C34' 0.033(2) 0.033(3) 0.056(3) -0.003(2) 0.003(2) -0.005(2) C35' 0.030(2) 0.053(3) 0.041(2) -0.006(2) 0.001(2) -0.014(2) C36' 0.036(2) 0.050(3) 0.038(2) -0.008(2) 0.0000(19) -0.016(2) C37' 0.038(2) 0.057(3) 0.031(2) -0.004(2) -0.0029(18) -0.014(2) C38' 0.048(3) 0.049(3) 0.036(2) 0.001(2) -0.004(2) -0.022(2) C39' 0.035(2) 0.056(3) 0.032(2) -0.007(2) 0.0019(19) -0.015(2) C40' 0.041(3) 0.051(3) 0.045(2) -0.008(2) -0.005(2) -0.009(2) C41' 0.040(3) 0.052(3) 0.050(2) -0.006(2) -0.002(2) -0.012(2) C42' 0.039(2) 0.048(3) 0.043(2) -0.008(2) 0.003(2) -0.008(2) C43' 0.061(3) 0.047(3) 0.048(2) 0.004(2) 0.001(2) -0.005(2) C44' 0.077(3) 0.055(3) 0.054(3) -0.012(2) 0.004(2) -0.011(2) C45' 0.049(3) 0.068(3) 0.076(3) -0.006(2) -0.018(2) -0.009(2) C46' 0.052(3) 0.029(2) 0.038(2) -0.0008(18) -0.002(2) -0.0155(19) C47' 0.042(2) 0.032(2) 0.038(2) -0.0044(18) -0.0009(19) -0.0140(19) C48' 0.048(3) 0.039(2) 0.042(2) -0.0067(19) 0.000(2) -0.017(2) C49' 0.041(2) 0.041(2) 0.051(2) -0.008(2) 0.002(2) -0.013(2) C50' 0.051(3) 0.050(3) 0.054(3) -0.002(2) 0.004(2) -0.020(2) C51' 0.060(3) 0.058(3) 0.076(3) -0.005(2) 0.018(2) -0.016(2) C52' 0.065(3) 0.029(2) 0.075(3) 0.003(2) 0.026(2) -0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C17 1.722(3) . ? S1 C14 1.726(3) . ? S2 C30 1.720(3) . ? S2 C33 1.730(3) . ? O1 C18 1.366(4) . ? O1 C19 1.369(4) . ? O2 C34 1.373(3) . ? O2 C35 1.375(3) . ? N1 C18 1.285(4) . ? N1 N2 1.410(3) . ? N2 C19 1.278(4) . ? N3 C34 1.297(4) . ? N3 N4 1.415(3) . ? N4 C35 1.285(4) . ? C1 C10 1.385(4) . ? C1 C2 1.398(4) . ? C2 C3 1.389(4) . ? C2 C14 1.480(4) . ? C3 C4 1.390(4) . ? C4 C11 1.389(4) . ? C5 C6 1.374(4) . ? C5 C12 1.395(4) . ? C6 C7 1.402(4) . ? C7 C8 1.405(4) . ? C7 C30 1.468(4) . ? C8 C13 1.380(4) . ? C9 C10 1.517(4) . ? C9 C13 1.522(4) . ? C9 C46 1.539(4) . ? C9 C52 1.548(4) . ? C10 C11 1.399(4) . ? C11 C12 1.460(4) . ? C12 C13 1.404(4) . ? C14 C15 1.358(4) . ? C15 C16 1.404(4) . ? C16 C17 1.366(4) . ? C17 C18 1.423(4) . ? C19 C20 1.459(4) . ? C20 C25 1.376(4) . ? C20 C21 1.391(4) . ? C21 C22 1.386(4) . ? C22 C23 1.384(4) . ? C23 C24 1.395(4) . ? C23 C26 1.533(4) . ? C24 C25 1.389(4) . ? C26 C28 1.505(4) . ? C26 C29 1.524(4) . ? C26 C27 1.530(5) . ? C30 C31 1.360(4) . ? C31 C32 1.401(4) . ? C32 C33 1.351(4) . ? C33 C34 1.436(4) . ? C35 C36 1.463(4) . ? C36 C37 1.374(4) . ? C36 C41 1.384(4) . ? C37 C38 1.384(4) . ? C38 C39 1.390(4) . ? C39 C40 1.384(5) . ? C39 C42A 1.539(8) . ? C39 C42B 1.607(9) . ? C40 C41 1.373(4) . ? C42A C43A 1.497(9) . ? C42A C45A 1.551(10) . ? C42A C44A 1.558(10) . ? C42B C43B 1.490(10) . ? C42B C44B 1.504(11) . ? C42B C45B 1.539(11) . ? C46 C47 1.516(4) . ? C47 C48 1.506(4) . ? C48 C49 1.510(4) . ? C49 C50 1.517(4) . ? C50 C51 1.499(5) . ? C52 C53B 1.410(6) . ? C52 C53A 1.611(7) . ? C53A C54A 1.478(8) . ? C54A C55A 1.582(9) . ? C55A C56A 1.546(10) . ? C56A C57A 1.389(8) . ? C53B C54B 1.536(8) . ? C54B C55B 1.524(8) . ? C55B C56B 1.442(10) . ? C56B C57B 1.394(10) . ? S1' C17' 1.726(3) . ? S1' C14' 1.734(3) . ? S2' C33' 1.713(3) . ? S2' C30' 1.720(3) . ? O1' C18' 1.375(4) . ? O1' C19' 1.378(4) . ? O2' C35' 1.369(4) . ? O2' C34' 1.378(4) . ? N1' C18' 1.295(4) . ? N1' N2' 1.413(4) . ? N2' C19' 1.290(4) . ? N3' C34' 1.287(4) . ? N3' N4' 1.415(4) . ? N4' C35' 1.291(4) . ? C1' C10' 1.380(4) . ? C1' C2' 1.401(4) . ? C2' C3' 1.395(4) . ? C2' C14' 1.459(4) . ? C3' C4' 1.392(4) . ? C4' C11' 1.382(4) . ? C5' C12' 1.376(4) . ? C5' C6' 1.400(4) . ? C6' C7' 1.390(4) . ? C7' C8' 1.396(4) . ? C7' C30' 1.474(5) . ? C8' C13' 1.390(4) . ? C9' C13' 1.512(4) . ? C9' C10' 1.523(4) . ? C9' C46' 1.537(4) . ? C9' C52' 1.538(4) . ? C10' C11' 1.398(4) . ? C11' C12' 1.459(4) . ? C12' C13' 1.396(4) . ? C14' C15' 1.360(4) . ? C15' C16' 1.403(4) . ? C16' C17' 1.346(4) . ? C17' C18' 1.428(5) . ? C19' C20' 1.442(5) . ? C20' C21' 1.374(4) . ? C20' C25' 1.385(4) . ? C21' C22' 1.381(5) . ? C22' C23' 1.399(5) . ? C23' C24' 1.392(4) . ? C23' C26' 1.535(5) . ? C24' C25' 1.383(4) . ? C26' C27" 1.42(3) . ? C26' C27' 1.508(5) . ? C26' C28' 1.527(5) . ? C26' C29' 1.536(5) . ? C26' C29" 1.62(3) . ? C26' C28" 1.64(3) . ? C30' C31' 1.364(4) . ? C31' C32' 1.412(4) . ? C32' C33' 1.357(4) . ? C33' C34' 1.428(5) . ? C35' C36' 1.471(5) . ? C36' C37' 1.373(5) . ? C36' C41' 1.384(4) . ? C37' C38' 1.387(4) . ? C38' C39' 1.392(4) . ? C39' C40' 1.393(5) . ? C39' C42' 1.526(4) . ? C40' C41' 1.397(4) . ? C42' C45' 1.526(4) . ? C42' C43' 1.533(5) . ? C42' C44' 1.533(4) . ? C46' C47' 1.518(4) . ? C47' C48' 1.520(4) . ? C48' C49' 1.507(4) . ? C49' C50' 1.510(4) . ? C50' C51' 1.526(4) . ? C52' C53' 1.399(7) . ? C52' C53" 1.758(9) . ? C53' C54' 1.566(8) . ? C54' C55' 1.497(8) . ? C55' C56' 1.571(8) . ? C56' C57' 1.513(9) . ? C53" C54" 1.555(11) . ? C54" C55" 1.532(11) . ? C55" C56" 1.487(11) . ? C56" C57" 1.462(13) . ? 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 C17 S1 C14 92.08(17) . . ? C30 S2 C33 91.71(16) . . ? C18 O1 C19 102.5(3) . . ? C34 O2 C35 102.8(3) . . ? C18 N1 N2 106.4(3) . . ? C19 N2 N1 106.3(3) . . ? C34 N3 N4 106.1(3) . . ? C35 N4 N3 106.9(3) . . ? C10 C1 C2 119.6(3) . . ? C3 C2 C1 119.3(3) . . ? C3 C2 C14 121.0(3) . . ? C1 C2 C14 119.7(3) . . ? C2 C3 C4 121.4(3) . . ? C11 C4 C3 118.8(3) . . ? C6 C5 C12 119.4(3) . . ? C5 C6 C7 121.5(3) . . ? C6 C7 C8 118.6(3) . . ? C6 C7 C30 118.8(3) . . ? C8 C7 C30 122.5(3) . . ? C13 C8 C7 120.2(3) . . ? C10 C9 C13 101.4(3) . . ? C10 C9 C46 111.8(3) . . ? C13 C9 C46 111.4(2) . . ? C10 C9 C52 111.6(2) . . ? C13 C9 C52 112.3(3) . . ? C46 C9 C52 108.2(3) . . ? C1 C10 C11 120.4(3) . . ? C1 C10 C9 128.7(3) . . ? C11 C10 C9 110.9(3) . . ? C4 C11 C10 120.2(3) . . ? C4 C11 C12 131.5(3) . . ? C10 C11 C12 108.3(3) . . ? C5 C12 C13 120.0(3) . . ? C5 C12 C11 131.1(3) . . ? C13 C12 C11 108.8(3) . . ? C8 C13 C12 120.2(3) . . ? C8 C13 C9 129.5(3) . . ? C12 C13 C9 110.2(3) . . ? C15 C14 C2 129.2(3) . . ? C15 C14 S1 110.7(2) . . ? C2 C14 S1 120.1(3) . . ? C14 C15 C16 113.4(3) . . ? C17 C16 C15 113.1(3) . . ? C16 C17 C18 130.1(3) . . ? C16 C17 S1 110.6(3) . . ? C18 C17 S1 119.2(3) . . ? N1 C18 O1 112.2(3) . . ? N1 C18 C17 127.6(3) . . ? O1 C18 C17 120.2(3) . . ? N2 C19 O1 112.5(3) . . ? N2 C19 C20 128.4(3) . . ? O1 C19 C20 119.1(3) . . ? C25 C20 C21 119.5(3) . . ? C25 C20 C19 122.0(3) . . ? C21 C20 C19 118.5(3) . . ? C22 C21 C20 119.8(3) . . ? C23 C22 C21 121.6(3) . . ? C22 C23 C24 117.6(3) . . ? C22 C23 C26 120.6(3) . . ? C24 C23 C26 121.8(3) . . ? C25 C24 C23 121.4(3) . . ? C20 C25 C24 120.0(3) . . ? C28 C26 C29 108.5(3) . . ? C28 C26 C27 109.0(3) . . ? C29 C26 C27 108.0(3) . . ? C28 C26 C23 112.5(3) . . ? C29 C26 C23 107.8(3) . . ? C27 C26 C23 110.9(3) . . ? C31 C30 C7 126.6(3) . . ? C31 C30 S2 110.8(2) . . ? C7 C30 S2 122.6(2) . . ? C30 C31 C32 113.3(3) . . ? C33 C32 C31 113.4(3) . . ? C32 C33 C34 128.3(3) . . ? C32 C33 S2 110.8(3) . . ? C34 C33 S2 120.8(3) . . ? N3 C34 O2 112.1(3) . . ? N3 C34 C33 129.6(3) . . ? O2 C34 C33 118.3(3) . . ? N4 C35 O2 112.2(3) . . ? N4 C35 C36 128.5(3) . . ? O2 C35 C36 119.3(3) . . ? C37 C36 C41 118.4(3) . . ? C37 C36 C35 122.3(3) . . ? C41 C36 C35 119.2(3) . . ? C36 C37 C38 120.8(3) . . ? C37 C38 C39 121.0(3) . . ? C40 C39 C38 117.4(3) . . ? C40 C39 C42A 126.9(4) . . ? C38 C39 C42A 114.9(4) . . ? C40 C39 C42B 114.9(4) . . ? C38 C39 C42B 127.1(4) . . ? C42A C39 C42B 20.2(4) . . ? C41 C40 C39 121.6(4) . . ? C40 C41 C36 120.7(3) . . ? C43A C42A C39 114.7(6) . . ? C43A C42A C45A 110.0(7) . . ? C39 C42A C45A 109.3(5) . . ? C43A C42A C44A 107.9(6) . . ? C39 C42A C44A 108.3(6) . . ? C45A C42A C44A 106.2(6) . . ? C43B C42B C44B 111.2(7) . . ? C43B C42B C45B 110.1(7) . . ? C44B C42B C45B 108.3(7) . . ? C43B C42B C39 116.3(6) . . ? C44B C42B C39 106.9(6) . . ? C45B C42B C39 103.6(6) . . ? C47 C46 C9 116.8(3) . . ? C48 C47 C46 113.4(3) . . ? C47 C48 C49 114.1(3) . . ? C48 C49 C50 113.7(3) . . ? C51 C50 C49 112.8(3) . . ? C53B C52 C9 120.1(4) . . ? C53B C52 C53A 28.5(3) . . ? C9 C52 C53A 116.8(4) . . ? C54A C53A C52 118.2(6) . . ? C53A C54A C55A 113.5(7) . . ? C56A C55A C54A 114.3(7) . . ? C57A C56A C55A 112.9(7) . . ? C52 C53B C54B 112.3(6) . . ? C55B C54B C53B 112.9(5) . . ? C56B C55B C54B 117.4(7) . . ? C57B C56B C55B 107.9(9) . . ? C17' S1' C14' 92.00(18) . . ? C33' S2' C30' 92.24(18) . . ? C18' O1' C19' 102.4(3) . . ? C35' O2' C34' 101.4(3) . . ? C18' N1' N2' 106.3(3) . . ? C19' N2' N1' 106.6(3) . . ? C34' N3' N4' 105.9(3) . . ? C35' N4' N3' 106.1(3) . . ? C10' C1' C2' 120.8(3) . . ? C3' C2' C1' 118.4(3) . . ? C3' C2' C14' 119.5(3) . . ? C1' C2' C14' 122.1(3) . . ? C4' C3' C2' 121.1(3) . . ? C11' C4' C3' 119.7(3) . . ? C12' C5' C6' 118.5(3) . . ? C7' C6' C5' 121.2(4) . . ? C6' C7' C8' 119.4(3) . . ? C6' C7' C30' 120.3(4) . . ? C8' C7' C30' 120.3(3) . . ? C13' C8' C7' 119.8(3) . . ? C13' C9' C10' 100.5(3) . . ? C13' C9' C46' 110.9(3) . . ? C10' C9' C46' 111.6(3) . . ? C13' C9' C52' 112.1(3) . . ? C10' C9' C52' 112.7(3) . . ? C46' C9' C52' 108.9(3) . . ? C1' C10' C11' 120.0(3) . . ? C1' C10' C9' 128.8(3) . . ? C11' C10' C9' 111.2(3) . . ? C4' C11' C10' 120.0(3) . . ? C4' C11' C12' 131.5(4) . . ? C10' C11' C12' 108.4(3) . . ? C5' C12' C13' 121.3(3) . . ? C5' C12' C11' 130.6(3) . . ? C13' C12' C11' 108.0(3) . . ? C8' C13' C12' 119.8(3) . . ? C8' C13' C9' 128.4(3) . . ? C12' C13' C9' 111.8(3) . . ? C15' C14' C2' 129.5(3) . . ? C15' C14' S1' 109.5(3) . . ? C2' C14' S1' 121.0(3) . . ? C14' C15' C16' 114.4(3) . . ? C17' C16' C15' 112.9(3) . . ? C16' C17' C18' 129.9(3) . . ? C16' C17' S1' 111.2(3) . . ? C18' C17' S1' 118.9(3) . . ? N1' C18' O1' 112.3(3) . . ? N1' C18' C17' 128.3(4) . . ? O1' C18' C17' 119.3(3) . . ? N2' C19' O1' 112.3(3) . . ? N2' C19' C20' 127.6(4) . . ? O1' C19' C20' 119.8(3) . . ? C21' C20' C25' 118.8(4) . . ? C21' C20' C19' 118.4(4) . . ? C25' C20' C19' 122.7(4) . . ? C20' C21' C22' 121.0(4) . . ? C21' C22' C23' 121.8(4) . . ? C24' C23' C22' 115.8(4) . . ? C24' C23' C26' 123.9(4) . . ? C22' C23' C26' 120.1(4) . . ? C25' C24' C23' 122.7(4) . . ? C24' C25' C20' 119.8(4) . . ? C27" C26' C27' 132.2(13) . . ? C27" C26' C28' 48.9(14) . . ? C27' C26' C28' 112.4(4) . . ? C27" C26' C23' 118.6(13) . . ? C27' C26' C23' 109.2(3) . . ? C28' C26' C23' 111.1(3) . . ? C27" C26' C29' 59.4(14) . . ? C27' C26' C29' 109.4(3) . . ? C28' C26' C29' 108.0(4) . . ? C23' C26' C29' 106.6(3) . . ? C27" C26' C29" 103.5(17) . . ? C27' C26' C29" 56.1(10) . . ? C28' C26' C29" 60.2(10) . . ? C23' C26' C29" 109.5(10) . . ? C29' C26' C29" 143.9(10) . . ? C27" C26' C28" 108.4(17) . . ? C27' C26' C28" 47.5(11) . . ? C28' C26' C28" 133.6(10) . . ? C23' C26' C28" 115.1(10) . . ? C29' C26' C28" 62.6(11) . . ? C29" C26' C28" 99.5(14) . . ? C31' C30' C7' 128.3(3) . . ? C31' C30' S2' 110.7(3) . . ? C7' C30' S2' 121.0(3) . . ? C30' C31' C32' 112.8(4) . . ? C33' C32' C31' 113.2(3) . . ? C32' C33' C34' 128.2(3) . . ? C32' C33' S2' 111.0(3) . . ? C34' C33' S2' 120.8(3) . . ? N3' C34' O2' 113.3(3) . . ? N3' C34' C33' 129.0(4) . . ? O2' C34' C33' 117.6(3) . . ? N4' C35' O2' 113.2(3) . . ? N4' C35' C36' 128.0(4) . . ? O2' C35' C36' 118.8(3) . . ? C37' C36' C41' 119.3(4) . . ? C37' C36' C35' 122.8(3) . . ? C41' C36' C35' 117.9(3) . . ? C36' C37' C38' 120.3(4) . . ? C37' C38' C39' 121.8(4) . . ? C38' C39' C40' 117.2(3) . . ? C38' C39' C42' 120.9(3) . . ? C40' C39' C42' 122.0(3) . . ? C39' C40' C41' 121.1(4) . . ? C36' C41' C40' 120.4(4) . . ? C45' C42' C39' 113.5(3) . . ? C45' C42' C43' 107.9(3) . . ? C39' C42' C43' 108.9(3) . . ? C45' C42' C44' 107.6(3) . . ? C39' C42' C44' 108.1(3) . . ? C43' C42' C44' 110.8(3) . . ? C47' C46' C9' 115.2(3) . . ? C46' C47' C48' 113.6(3) . . ? C49' C48' C47' 112.7(3) . . ? C48' C49' C50' 115.0(3) . . ? C49' C50' C51' 112.5(3) . . ? C53' C52' C9' 122.9(4) . . ? C53' C52' C53" 22.3(4) . . ? C9' C52' C53" 105.9(4) . . ? C52' C53' C54' 116.1(5) . . ? C55' C54' C53' 112.6(5) . . ? C54' C55' C56' 115.5(5) . . ? C57' C56' C55' 107.8(6) . . ? C54" C53" C52' 112.2(6) . . ? C55" C54" C53" 114.8(8) . . ? C56" C55" C54" 113.7(7) . . ? C57" C56" C55" 113.9(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 C51 C50 C49 C48 -178.4(3) . . . . ? C50 C49 C48 C47 -179.5(3) . . . . ? C49 C48 C47 C46 -177.8(3) . . . . ? C48 C47 C46 C9 177.7(3) . . . . ? C47 C46 C9 C52 179.7(3) . . . . ? C46 C9 C52 C53A 163.8(4) . . . . ? C9 C52 C53A C54A 71.4(8) . . . . ? C52 C53A C54A C55A -179.0(6) . . . . ? C53A C54A C55A C56A 172.7(8) . . . . ? C54A C55A C56A C57A -179.5(8) . . . . ? C46 C9 C52 C53B -163.9(4) . . . . ? C9 C52 C53B C54B -77.5(7) . . . . ? C52 C53B C54B C55B -167.6(6) . . . . ? C53B C54B C55B C56B -53.0(10) . . . . ? C54B C55B C56B C57B -62.2(11) . . . . ? C51' C50' C49' C48' 177.9(3) . . . . ? C50' C49' C48' C47' -175.9(3) . . . . ? C49' C48' C47' C46' 179.8(3) . . . . ? C48' C47' C46' C9' 174.6(3) . . . . ? C47' C46' C9' C52' -179.0(3) . . . . ? C46' C9' C52' C53' -173.9(5) . . . . ? C9' C52' C53' C54' -173.2(4) . . . . ? C52' C53' C54' C55' 66.0(8) . . . . ? C53' C54' C55' C56' -175.8(6) . . . . ? C54' C55' C56' C57' -65.4(7) . . . . ? C46' C9' C52' C53" 170.2(4) . . . . ? C9' C52' C53" C54" -163.8(6) . . . . ? C52' C53" C54" C55" -52.0(9) . . . . ? C53" C54" C55" C56" -173.0(8) . . . . ? C54" C55" C56" C57" -68.1(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.288 _refine_diff_density_min -0.307 _refine_diff_density_rms 0.041 #=====================================END