# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_cmpnd01 _database_code_depnum_ccdc_archive 'CCDC 900631' #TrackingRef 'UWA_deposit_120910.cif' #data_120504a #data_CCDC 900631 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H19 O16 S4, C24 H20 P, C14 H27 N2, O8 H12 Y, 12(H2 O)' _chemical_formula_sum 'C66 H106 N2 O36 P S4 Y' _chemical_formula_weight 1751.65 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' P P 0.1023 0.0942 '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' Y Y -2.7962 3.5667 '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' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.1484(5) _cell_length_b 14.2777(5) _cell_length_c 21.0378(7) _cell_angle_alpha 106.575(3) _cell_angle_beta 95.223(3) _cell_angle_gamma 100.968(3) _cell_volume 3950.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 16629 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 34.18 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1844 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.95024 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire3 CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63766 _diffrn_reflns_av_R_equivalents 0.0352 _diffrn_reflns_av_sigmaI/netI 0.0733 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 34.27 _reflns_number_total 31038 _reflns_number_gt 20059 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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. Some components of the main structure residues and some solvent molecules are disordered, number of constraints and restraints was employed during refinement to keep their chemical integrity. ADP parameters of the non-disordered atoms were refined anisotropically, while disordered components were refined isotropically. ; _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^)+(0.1000P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31038 _refine_ls_number_parameters 966 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.2079 _refine_ls_R_factor_gt 0.1557 _refine_ls_wR_factor_ref 0.3666 _refine_ls_wR_factor_gt 0.3324 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _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 O10 O 0.5821(3) 0.5922(3) 0.9396(2) 0.0348(9) Uani 1 1 d . . . H10 H 0.5775 0.6505 0.9392 0.052 Uiso 1 1 calc R . . C11 C 0.5693(4) 0.5299(4) 0.8753(3) 0.0260(10) Uani 1 1 d . . . C12 C 0.6267(4) 0.5568(4) 0.8295(3) 0.0306(12) Uani 1 1 d . . . C13 C 0.6161(4) 0.4908(5) 0.7651(3) 0.0334(12) Uani 1 1 d . . . H13 H 0.6545 0.5084 0.7337 0.040 Uiso 1 1 calc R . . C14 C 0.5493(4) 0.3993(5) 0.7465(3) 0.0319(11) Uani 1 1 d . A . C15 C 0.4922(4) 0.3738(4) 0.7918(3) 0.0253(9) Uani 1 1 d . . . H15 H 0.4468 0.3109 0.7785 0.030 Uiso 1 1 calc R . . C16 C 0.5003(4) 0.4383(4) 0.8562(3) 0.0253(9) Uani 1 1 d . . . S1 S 0.53637(16) 0.31343(16) 0.66472(10) 0.0514(5) Uani 1 1 d . . . O11 O 0.4600(8) 0.2321(8) 0.6600(5) 0.046(2) Uiso 0.50 1 d P A 1 O12 O 0.4918(15) 0.3496(15) 0.6140(10) 0.100(5) Uiso 0.50 1 d P A 1 O13 O 0.6286(11) 0.2792(11) 0.6646(7) 0.069(3) Uiso 0.50 1 d P A 1 O14 O 0.5814(7) 0.3734(7) 0.6254(5) 0.0367(19) Uiso 0.50 1 d P A 2 O15 O 0.5570(12) 0.2266(12) 0.6666(8) 0.076(4) Uiso 0.50 1 d P A 2 O16 O 0.4280(9) 0.2966(10) 0.6368(7) 0.060(3) Uiso 0.50 1 d P A 2 C10 C 0.6967(4) 0.6599(5) 0.8488(4) 0.0361(14) Uani 1 1 d . . . H10A H 0.7104 0.6888 0.8983 0.043 Uiso 1 1 calc R . . H10B H 0.7591 0.6522 0.8325 0.043 Uiso 1 1 calc R . . O20 O 0.5603(3) 0.7638(3) 0.90620(19) 0.0287(8) Uani 1 1 d . . . H20 H 0.5013 0.7673 0.9081 0.043 Uiso 1 1 calc R . . C21 C 0.5857(4) 0.7798(4) 0.8492(3) 0.0257(10) Uani 1 1 d . . . C22 C 0.5463(4) 0.8452(4) 0.8218(3) 0.0245(9) Uani 1 1 d . . . C23 C 0.5762(4) 0.8601(4) 0.7639(3) 0.0250(9) Uani 1 1 d . . . H23 H 0.5501 0.9044 0.7448 0.030 Uiso 1 1 calc R . . C24 C 0.6437(4) 0.8112(4) 0.7335(3) 0.0251(9) Uani 1 1 d . . . C25 C 0.6823(4) 0.7466(4) 0.7610(3) 0.0270(10) Uani 1 1 d . . . H25 H 0.7282 0.7129 0.7397 0.032 Uiso 1 1 calc R . . C26 C 0.6546(4) 0.7308(4) 0.8193(3) 0.0268(10) Uani 1 1 d . . . S2 S 0.68240(11) 0.83131(14) 0.66052(8) 0.0373(3) Uani 1 1 d . . . O21 O 0.7428(7) 0.7617(6) 0.6367(4) 0.096(3) Uani 1 1 d . . . O22 O 0.5983(5) 0.8106(10) 0.6130(4) 0.132(5) Uani 1 1 d . . . O23 O 0.7385(5) 0.9329(5) 0.6801(3) 0.070(2) Uani 1 1 d . . . C20 C 0.4705(4) 0.8965(4) 0.8544(3) 0.0278(10) Uani 1 1 d . . . H20U H 0.4703 0.9581 0.8416 0.033 Uiso 1 1 calc R . . H20V H 0.4875 0.9163 0.9038 0.033 Uiso 1 1 calc R . . O30 O 0.3872(3) 0.7693(3) 0.9273(2) 0.0282(8) Uani 1 1 d . . . C31 C 0.3333(4) 0.7659(4) 0.8713(3) 0.0237(9) Uani 1 1 d . . . C32 C 0.2386(4) 0.7014(4) 0.8494(3) 0.0261(10) Uani 1 1 d . . . C33 C 0.1863(4) 0.6968(5) 0.7892(3) 0.0349(13) Uani 1 1 d . . . H33 H 0.1242 0.6522 0.7734 0.042 Uiso 1 1 calc R . . C34 C 0.2242(4) 0.7571(5) 0.7514(3) 0.0368(13) Uani 1 1 d . . . C35 C 0.3148(4) 0.8210(5) 0.7732(3) 0.0325(12) Uani 1 1 d . . . H35 H 0.3400 0.8613 0.7470 0.039 Uiso 1 1 calc R . . C36 C 0.3698(4) 0.8272(4) 0.8327(3) 0.0257(10) Uani 1 1 d . . . S3 S 0.16231(14) 0.7550(2) 0.67381(10) 0.0652(7) Uani 1 1 d . . . O31 O 0.0664(5) 0.6882(9) 0.6644(4) 0.107(3) Uani 1 1 d . . . O32 O 0.1612(5) 0.8617(6) 0.6778(3) 0.0720(19) Uani 1 1 d . . . O33 O 0.2213(5) 0.7107(8) 0.6239(3) 0.099(3) Uani 1 1 d . . . C30 C 0.1980(4) 0.6386(4) 0.8923(3) 0.0328(13) Uani 1 1 d . . . H30A H 0.1264 0.6308 0.8872 0.039 Uiso 1 1 calc R . . H30B H 0.2248 0.6754 0.9399 0.039 Uiso 1 1 calc R . . O40 O 0.3820(3) 0.5977(3) 0.9397(2) 0.0298(8) Uani 1 1 d . . . H40 H 0.3772 0.6517 0.9315 0.045 Uiso 1 1 calc R . . C41 C 0.3107(4) 0.5209(3) 0.8992(2) 0.0219(9) Uani 1 1 d . . . C42 C 0.3312(4) 0.4243(3) 0.8815(2) 0.0194(8) Uani 1 1 d . . . C43 C 0.2605(4) 0.3434(3) 0.8402(2) 0.0202(8) Uani 1 1 d . . . H43 H 0.2737 0.2784 0.8278 0.024 Uiso 1 1 calc R . . C44 C 0.1709(4) 0.3565(4) 0.8168(2) 0.0206(8) Uani 1 1 d . . . C45 C 0.1512(4) 0.4517(4) 0.8339(3) 0.0230(9) Uani 1 1 d . . . H45 H 0.0898 0.4600 0.8170 0.028 Uiso 1 1 calc R . . C46 C 0.2202(4) 0.5350(4) 0.8754(3) 0.0244(9) Uani 1 1 d . . . S4 S 0.08125(9) 0.25267(9) 0.76459(6) 0.0222(2) Uani 1 1 d . . . O41 O 0.1343(3) 0.1768(3) 0.7345(2) 0.0377(10) Uani 1 1 d . . . O42 O 0.0147(3) 0.2180(3) 0.8059(2) 0.0357(9) Uani 1 1 d . . . O43 O 0.0339(3) 0.2892(3) 0.7156(2) 0.0319(8) Uani 1 1 d . . . C40 C 0.4318(4) 0.4119(4) 0.9026(2) 0.0229(9) Uani 1 1 d . . . H40A H 0.4283 0.3416 0.9017 0.027 Uiso 1 1 calc R . . H40B H 0.4569 0.4559 0.9491 0.027 Uiso 1 1 calc R . . P1 P 0.18133(9) 0.06623(9) 0.92937(6) 0.0177(2) Uani 1 1 d . . . C111 C 0.2169(3) 0.0283(3) 1.0005(2) 0.0189(8) Uani 1 1 d . . . C112 C 0.1815(3) 0.0618(3) 1.0609(2) 0.0200(8) Uani 1 1 d . . . H112 H 0.1418 0.1094 1.0662 0.024 Uiso 1 1 calc R . . C113 C 0.2049(4) 0.0247(4) 1.1129(3) 0.0253(10) Uani 1 1 d . . . H113 H 0.1810 0.0470 1.1541 0.030 Uiso 1 1 calc R . . C114 C 0.2624(4) -0.0442(4) 1.1054(3) 0.0258(10) Uani 1 1 d . . . H114 H 0.2776 -0.0693 1.1414 0.031 Uiso 1 1 calc R . . C115 C 0.2982(4) -0.0770(4) 1.0460(3) 0.0251(9) Uani 1 1 d . . . H115 H 0.3377 -0.1247 1.0413 0.030 Uiso 1 1 calc R . . C116 C 0.2768(4) -0.0405(4) 0.9932(2) 0.0221(9) Uani 1 1 d . . . H116 H 0.3024 -0.0620 0.9527 0.026 Uiso 1 1 calc R . . C121 C 0.1306(3) 0.1746(3) 0.9547(2) 0.0187(8) Uani 1 1 d . . . C122 C 0.0309(4) 0.1608(4) 0.9601(3) 0.0243(9) Uani 1 1 d . . . H122 H -0.0085 0.0951 0.9499 0.029 Uiso 1 1 calc R . . C123 C -0.0094(4) 0.2433(4) 0.9802(3) 0.0323(11) Uani 1 1 d . . . H123 H -0.0766 0.2345 0.9842 0.039 Uiso 1 1 calc R . . C124 C 0.0481(4) 0.3387(4) 0.9944(3) 0.0301(11) Uani 1 1 d . . . H124 H 0.0199 0.3951 1.0079 0.036 Uiso 1 1 calc R . . C125 C 0.1465(5) 0.3532(4) 0.9892(3) 0.0306(11) Uani 1 1 d . . . H125 H 0.1851 0.4192 0.9988 0.037 Uiso 1 1 calc R . . C126 C 0.1881(4) 0.2710(4) 0.9699(3) 0.0225(9) Uani 1 1 d . . . H126 H 0.2557 0.2806 0.9672 0.027 Uiso 1 1 calc R . . C131 C 0.2876(4) 0.0925(3) 0.8911(2) 0.0203(8) Uani 1 1 d . . . C132 C 0.3755(4) 0.1430(4) 0.9333(3) 0.0232(9) Uani 1 1 d . . . H132 H 0.3784 0.1603 0.9807 0.028 Uiso 1 1 calc R . . C133 C 0.4590(4) 0.1680(4) 0.9058(3) 0.0271(10) Uani 1 1 d . . . H133 H 0.5188 0.2027 0.9345 0.032 Uiso 1 1 calc R . . C134 C 0.4551(4) 0.1423(4) 0.8365(3) 0.0305(11) Uani 1 1 d . . . H134 H 0.5122 0.1591 0.8177 0.037 Uiso 1 1 calc R . . C135 C 0.3681(4) 0.0924(4) 0.7952(3) 0.0295(11) Uani 1 1 d . . . H135 H 0.3659 0.0750 0.7479 0.035 Uiso 1 1 calc R . . C136 C 0.2827(4) 0.0668(4) 0.8214(3) 0.0258(10) Uani 1 1 d . . . H136 H 0.2229 0.0328 0.7924 0.031 Uiso 1 1 calc R . . C141 C 0.0889(4) -0.0327(3) 0.8719(2) 0.0209(8) Uani 1 1 d . . . C142 C 0.0668(4) -0.1274(4) 0.8799(3) 0.0244(9) Uani 1 1 d . . . H142 H 0.1003 -0.1400 0.9168 0.029 Uiso 1 1 calc R . . C143 C -0.0045(4) -0.2040(4) 0.8340(3) 0.0305(11) Uani 1 1 d . . . H143 H -0.0203 -0.2684 0.8398 0.037 Uiso 1 1 calc R . . C144 C -0.0517(4) -0.1857(4) 0.7801(3) 0.0319(12) Uani 1 1 d . . . H144 H -0.0987 -0.2384 0.7479 0.038 Uiso 1 1 calc R . . C145 C -0.0313(4) -0.0908(4) 0.7724(3) 0.0275(10) Uani 1 1 d . . . H145 H -0.0652 -0.0790 0.7354 0.033 Uiso 1 1 calc R . . C146 C 0.0383(4) -0.0132(4) 0.8182(2) 0.0240(9) Uani 1 1 d . . . H146 H 0.0514 0.0520 0.8133 0.029 Uiso 1 1 calc R . . C1 C 0.3629(11) 0.5417(10) 0.7325(6) 0.054(3) Uiso 0.609(7) 1 d PD B 1 H1A H 0.3004 0.4977 0.7318 0.081 Uiso 0.609(7) 1 calc PR B 1 H1B H 0.3631 0.6109 0.7580 0.081 Uiso 0.609(7) 1 calc PR B 1 H1C H 0.4158 0.5200 0.7536 0.081 Uiso 0.609(7) 1 calc PR B 1 N1 N 0.3769(8) 0.5367(7) 0.6651(5) 0.050(2) Uiso 0.609(7) 1 d PD B 1 C2 C 0.3061(12) 0.4780(10) 0.6127(7) 0.067(4) Uiso 0.609(7) 1 d PD B 1 H2 H 0.2455 0.4379 0.6151 0.080 Uiso 0.609(7) 1 calc PR B 1 N2 N 0.3388(10) 0.4885(10) 0.5594(7) 0.075(3) Uiso 0.609(7) 1 d PD B 1 C3 C 0.4330(14) 0.5555(13) 0.5750(11) 0.091(5) Uiso 0.609(7) 1 d PD B 1 H3 H 0.4716 0.5753 0.5444 0.109 Uiso 0.609(7) 1 calc PR B 1 C4 C 0.4550(12) 0.5841(11) 0.6418(9) 0.068(3) Uiso 0.609(7) 1 d PD B 1 H4 H 0.5130 0.6284 0.6683 0.082 Uiso 0.609(7) 1 calc PR B 1 C201 C 0.2830(16) 0.4398(13) 0.4900(9) 0.086(5) Uiso 0.609(7) 1 d PD B 1 H20A H 0.2308 0.3827 0.4899 0.103 Uiso 0.609(7) 1 calc PR B 1 H20B H 0.3272 0.4135 0.4590 0.103 Uiso 0.609(7) 1 calc PR B 1 C1' C 0.3986(15) 0.5818(14) 0.7306(10) 0.054(3) Uiso 0.391(7) 1 d PD B 2 H1'A H 0.4558 0.6118 0.7143 0.081 Uiso 0.391(7) 1 calc PR B 2 H1'B H 0.4161 0.5351 0.7535 0.081 Uiso 0.391(7) 1 calc PR B 2 H1'C H 0.3759 0.6348 0.7622 0.081 Uiso 0.391(7) 1 calc PR B 2 N1' N 0.3227(11) 0.5288(9) 0.6752(8) 0.050(2) Uiso 0.391(7) 1 d PD B 2 C2' C 0.3292(16) 0.5223(14) 0.6093(9) 0.067(4) Uiso 0.391(7) 1 d PD B 2 H2' H 0.3845 0.5525 0.5939 0.080 Uiso 0.391(7) 1 calc PR B 2 N2' N 0.2487(15) 0.4690(14) 0.5718(9) 0.075(3) Uiso 0.391(7) 1 d PD B 2 C3' C 0.184(2) 0.4384(18) 0.6145(13) 0.091(5) Uiso 0.391(7) 1 d PD B 2 H3' H 0.1196 0.3986 0.6005 0.109 Uiso 0.391(7) 1 calc PR B 2 C4' C 0.2308(15) 0.4756(15) 0.6775(13) 0.068(3) Uiso 0.391(7) 1 d PD B 2 H4' H 0.2059 0.4672 0.7164 0.082 Uiso 0.391(7) 1 calc PR B 2 C01' C 0.231(3) 0.4296(15) 0.4969(10) 0.086(5) Uiso 0.391(7) 1 d PD B 2 H01A H 0.1656 0.3837 0.4817 0.103 Uiso 0.391(7) 1 calc PR B 2 H01B H 0.2799 0.3908 0.4813 0.103 Uiso 0.391(7) 1 calc PR B 2 C202 C 0.2366(11) 0.5172(9) 0.4648(6) 0.095(4) Uani 1 1 d D . . H20Q H 0.2875 0.5781 0.4701 0.114 Uiso 0.609(7) 1 calc PR B 1 H20R H 0.1862 0.5372 0.4922 0.114 Uiso 0.609(7) 1 calc PR B 1 H20S H 0.3016 0.5565 0.4704 0.114 Uiso 0.391(7) 1 d PR B 2 H20T H 0.1968 0.5600 0.4867 0.114 Uiso 0.391(7) 1 d PR B 2 C203 C 0.1893(7) 0.4686(8) 0.3887(5) 0.069(3) Uani 1 1 d . B . H20C H 0.2354 0.4342 0.3637 0.082 Uiso 1 1 calc R . . H20D H 0.1296 0.4173 0.3854 0.082 Uiso 1 1 calc R . . C204 C 0.1646(8) 0.5400(8) 0.3575(5) 0.069(3) Uani 1 1 d . . . H20E H 0.2226 0.5948 0.3638 0.083 Uiso 1 1 calc R B . H20F H 0.1132 0.5697 0.3790 0.083 Uiso 1 1 calc R . . C205 C 0.1269(8) 0.4869(7) 0.2798(5) 0.068(3) Uani 1 1 d . B . H20G H 0.1640 0.4353 0.2624 0.082 Uiso 1 1 calc R . . H20H H 0.0574 0.4527 0.2732 0.082 Uiso 1 1 calc R . . C206 C 0.1385(5) 0.5629(6) 0.2393(4) 0.059(3) Uani 1 1 d . . . H20I H 0.0962 0.6104 0.2536 0.071 Uiso 1 1 calc R B . H20J H 0.2068 0.6020 0.2494 0.071 Uiso 1 1 calc R . . C207 C 0.1127(5) 0.5125(6) 0.1661(4) 0.0505(19) Uani 1 1 d . B . H20K H 0.1523 0.4622 0.1522 0.061 Uiso 1 1 calc R . . H20L H 0.0432 0.4767 0.1556 0.061 Uiso 1 1 calc R . . C208 C 0.1288(7) 0.5832(6) 0.1283(5) 0.063(3) Uani 1 1 d . . . H20M H 0.0906 0.6346 0.1435 0.075 Uiso 1 1 calc R B . H20N H 0.1040 0.5471 0.0803 0.075 Uiso 1 1 calc R . . C209 C 0.2366(8) 0.6366(10) 0.1353(6) 0.079(3) Uani 1 1 d . B . H20O H 0.2545 0.6889 0.1796 0.094 Uiso 1 1 calc R . . H20P H 0.2768 0.5869 0.1354 0.094 Uiso 1 1 calc R . . C210 C 0.2613(10) 0.6802(14) 0.0880(8) 0.124(6) Uani 1 1 d . . . H21A H 0.3312 0.7115 0.0979 0.186 Uiso 1 1 calc R B . H21B H 0.2241 0.7315 0.0881 0.186 Uiso 1 1 calc R . . H21C H 0.2467 0.6292 0.0438 0.186 Uiso 1 1 calc R . . Y1 Y 0.79812(6) 0.10639(6) 0.53260(3) 0.0576(3) Uani 1 1 d . . . O01W O 0.7681(5) 0.1852(4) 0.6398(2) 0.0590(16) Uani 1 1 d . . . H01Y H 0.7223 0.2159 0.6473 0.089 Uiso 1 1 d . . . H01Z H 0.7846 0.1688 0.6743 0.089 Uiso 1 1 d . . . O02W O 0.6667(4) 0.1825(6) 0.5226(3) 0.071(2) Uani 1 1 d . . . H02Y H 0.6440 0.2138 0.5564 0.107 Uiso 1 1 d . . . H02Z H 0.6303 0.1802 0.4875 0.107 Uiso 1 1 d . . . O03W O 0.8575(4) 0.2304(7) 0.4842(3) 0.082(3) Uani 1 1 d . . . H03Y H 0.8247 0.2380 0.4508 0.124 Uiso 1 1 d . . . H03Z H 0.9081 0.2780 0.4976 0.124 Uiso 1 1 d . . . O04W O 0.9529(4) 0.1962(4) 0.5884(2) 0.0511(14) Uani 1 1 d . . . H04Y H 0.9776 0.2258 0.6293 0.077 Uiso 1 1 d . . . H04Z H 0.9991 0.1906 0.5653 0.077 Uiso 1 1 d . . . O05W O 0.8473(5) 0.0093(4) 0.5988(3) 0.0640(19) Uani 1 1 d . . . H05Y H 0.8115 -0.0141 0.6236 0.096 Uiso 1 1 d . . . H05Z H 0.9057 0.0072 0.6108 0.096 Uiso 1 1 d . . . O06W O 0.6646(6) -0.0201(6) 0.5254(6) 0.120(4) Uani 1 1 d . . . H06Y H 0.6716 -0.0801 0.5161 0.180 Uiso 1 1 d . . . H06Z H 0.6218 -0.0174 0.4953 0.180 Uiso 1 1 d . . . O07W O 0.7277(7) 0.0498(10) 0.4160(3) 0.140(5) Uani 1 1 d . . . H07Y H 0.7597 0.0803 0.3927 0.210 Uiso 1 1 d . . . H07Z H 0.7236 -0.0127 0.3992 0.210 Uiso 1 1 d . . . O08W O 0.8944(5) 0.0068(5) 0.4760(2) 0.0636(18) Uani 1 1 d . . . H08Y H 0.9151 0.0086 0.4396 0.095 Uiso 1 1 d . . . H08Z H 0.8937 -0.0508 0.4802 0.095 Uiso 1 1 d . . . O09W O 0.8166(4) 0.1363(4) 0.7520(2) 0.0495(13) Uani 1 1 d . . . H09Y H 0.8010 0.0738 0.7312 0.074 Uiso 1 1 d . . . H09Z H 0.8775 0.1528 0.7660 0.074 Uiso 1 1 d . . . O10W O 0.0366(5) -0.0011(4) 0.6413(3) 0.069(2) Uani 1 1 d . . . H10Y H 0.0635 0.0563 0.6688 0.103 Uiso 1 1 d . . . H10Z H 0.0677 -0.0434 0.6486 0.103 Uiso 1 1 d . . . O11W O 0.1030(6) 0.1801(5) 0.5177(3) 0.083(3) Uani 1 1 d . . . H11Y H 0.1548 0.2223 0.5394 0.125 Uiso 1 1 d . . . H11Z H 0.0932 0.1864 0.4789 0.125 Uiso 1 1 d . . . O12W O 0.0062(7) 0.3968(7) 0.5058(6) 0.119(4) Uani 1 1 d . . . H12Y H 0.0351 0.4062 0.5451 0.179 Uiso 1 1 d . . . H12Z H 0.0304 0.3555 0.4781 0.179 Uiso 1 1 d . . . O13W O 0.6067(12) 0.1112(12) 0.7320(8) 0.083(4) Uiso 0.50 1 d P C 1 H13Y H 0.6186 0.1618 0.7179 0.124 Uiso 0.50 1 d P D 1 H13Z H 0.5613 0.0666 0.7042 0.124 Uiso 0.50 1 d P E 1 O14W O 0.1007(10) 0.4395(11) 0.6461(7) 0.069(3) Uiso 0.50 1 d P F 1 H14Y H 0.0752 0.4031 0.6685 0.104 Uiso 0.50 1 d P G 1 H14Z H 0.1428 0.4122 0.6262 0.104 Uiso 0.50 1 d P H 1 O15W O 0.2769(7) 0.1548(7) 0.6544(5) 0.069(2) Uiso 0.75 1 d P I 1 H15Y H 0.3351 0.1894 0.6666 0.103 Uiso 0.75 1 d P J 1 H15Z H 0.2446 0.1728 0.6861 0.103 Uiso 0.75 1 d P K 1 O16W O 0.5282(9) 0.0061(9) 0.3585(6) 0.054(3) Uiso 0.50 1 d P L 1 H16Y H 0.5897 0.0266 0.3691 0.082 Uiso 0.50 1 d P M 1 H16Z H 0.5081 -0.0298 0.3827 0.082 Uiso 0.50 1 d P N 1 O17W O 0.5112(8) -0.0999(8) 0.4513(5) 0.047(2) Uiso 0.50 1 d P O 1 H17Y H 0.5219 -0.1407 0.4159 0.070 Uiso 0.50 1 d P P 1 H17Z H 0.4561 -0.1242 0.4601 0.070 Uiso 0.50 1 d P Q 1 O18W O 0.9277(8) 0.8017(9) 0.6054(5) 0.045(2) Uiso 0.50 1 d P R 1 H18Y H 0.8711 0.7875 0.6156 0.067 Uiso 0.50 1 d P S 1 H18Z H 0.9635 0.7699 0.6215 0.067 Uiso 0.50 1 d P T 1 O19W O 0.4050(13) 0.7283(14) 0.5824(9) 0.087(5) Uiso 0.50 1 d P U 1 H19Y H 0.4595 0.7632 0.6052 0.131 Uiso 0.50 1 d P V 1 H19Z H 0.3618 0.7370 0.6077 0.131 Uiso 0.50 1 d P W 1 O20W O 0.2539(15) 0.3018(15) 0.5793(10) 0.107(6) Uiso 0.50 1 d P X 1 H20Y H 0.3149 0.3254 0.5837 0.161 Uiso 0.50 1 d P Y 1 H20Z H 0.2447 0.2576 0.5993 0.161 Uiso 0.50 1 d P Z 1 O21W O 0.3243(8) 0.2179(8) 0.5121(5) 0.047(2) Uiso 0.50 1 d P A 1 H21Y H 0.3649 0.2424 0.5482 0.071 Uiso 0.50 1 d P B 1 H21Z H 0.3559 0.2120 0.4792 0.071 Uiso 0.50 1 d P C 1 O22W O 0.4172(15) 0.3529(16) 0.5261(11) 0.110(6) Uiso 0.50 1 d P D 2 H22Y H 0.4478 0.3419 0.5589 0.166 Uiso 0.50 1 d P E 2 H22Z H 0.4166 0.3056 0.4906 0.166 Uiso 0.50 1 d P F 2 O23W O 0.552(2) 0.557(2) 0.5935(15) 0.069(3) Uiso 0.25 1 d P G 2 H23Y H 0.5651 0.5010 0.5933 0.104 Uiso 0.25 1 d P H 2 H23Z H 0.5648 0.5680 0.5573 0.104 Uiso 0.25 1 d P I 2 O24W O 0.9217(10) 0.7426(11) 0.5921(7) 0.062(3) Uiso 0.50 1 d P J 2 H24Y H 0.8697 0.7436 0.6093 0.093 Uiso 0.50 1 d P K 2 H24Z H 0.9610 0.7235 0.6160 0.093 Uiso 0.50 1 d P L 2 O25W O 0.3789(12) 0.7746(13) 0.5869(8) 0.072(4) Uiso 0.50 1 d P M 2 H25Y H 0.4358 0.7761 0.6048 0.108 Uiso 0.50 1 d P N 2 H25Z H 0.3403 0.7495 0.6095 0.108 Uiso 0.50 1 d P O 2 O26W O 0.5178(11) -0.0300(11) 0.4229(8) 0.073(4) Uiso 0.50 1 d P P 2 H26Y H 0.5773 -0.0098 0.4200 0.109 Uiso 0.50 1 d P Q 2 H26Z H 0.4971 -0.0889 0.3956 0.109 Uiso 0.50 1 d P R 2 O27W O 0.2625(17) 0.2529(18) 0.6500(12) 0.126(7) Uiso 0.50 1 d P S 2 H27Y H 0.3204 0.2682 0.6423 0.189 Uiso 0.50 1 d P T 2 H27Z H 0.2238 0.2349 0.6131 0.189 Uiso 0.50 1 d P U 2 O28W O 0.4225(11) 0.8464(12) 0.6044(8) 0.072(4) Uiso 0.50 1 d P V 3 H28Y H 0.4746 0.8258 0.6086 0.109 Uiso 0.50 1 d P W 3 H28Z H 0.3765 0.8038 0.6107 0.109 Uiso 0.50 1 d P X 3 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 O10 0.040(2) 0.0262(19) 0.033(2) 0.0127(16) -0.0079(17) -0.0043(16) C11 0.021(2) 0.027(2) 0.034(3) 0.019(2) -0.0050(18) 0.0052(18) C12 0.017(2) 0.033(3) 0.048(3) 0.026(3) -0.003(2) 0.0056(19) C13 0.017(2) 0.047(3) 0.048(3) 0.030(3) 0.007(2) 0.013(2) C14 0.022(2) 0.042(3) 0.037(3) 0.015(2) 0.010(2) 0.013(2) C15 0.019(2) 0.025(2) 0.033(3) 0.011(2) 0.0030(18) 0.0057(17) C16 0.022(2) 0.026(2) 0.029(2) 0.0143(19) -0.0015(18) 0.0028(18) S1 0.0544(11) 0.0595(11) 0.0488(10) 0.0142(9) 0.0339(9) 0.0249(9) C10 0.013(2) 0.039(3) 0.063(4) 0.033(3) -0.003(2) 0.0009(19) O20 0.0276(18) 0.036(2) 0.0258(18) 0.0164(16) 0.0047(14) 0.0029(15) C21 0.022(2) 0.025(2) 0.026(2) 0.0104(19) 0.0008(17) -0.0060(17) C22 0.021(2) 0.024(2) 0.030(2) 0.0135(19) 0.0057(18) 0.0008(17) C23 0.022(2) 0.023(2) 0.034(3) 0.017(2) 0.0036(19) 0.0028(17) C24 0.019(2) 0.030(2) 0.032(3) 0.018(2) 0.0063(18) 0.0036(18) C25 0.0147(19) 0.031(3) 0.041(3) 0.020(2) 0.0077(19) 0.0042(17) C26 0.015(2) 0.029(2) 0.038(3) 0.017(2) 0.0005(18) 0.0018(17) S2 0.0302(7) 0.0514(9) 0.0403(8) 0.0290(7) 0.0155(6) 0.0059(6) O21 0.157(8) 0.081(5) 0.103(6) 0.059(5) 0.104(6) 0.064(5) O22 0.035(3) 0.314(15) 0.069(5) 0.121(7) 0.006(3) -0.003(5) O23 0.099(5) 0.047(3) 0.072(4) 0.028(3) 0.053(4) -0.001(3) C20 0.025(2) 0.018(2) 0.041(3) 0.011(2) 0.011(2) 0.0027(17) O30 0.034(2) 0.0206(16) 0.0287(18) 0.0049(14) 0.0144(15) 0.0022(14) C31 0.027(2) 0.0159(19) 0.030(2) 0.0041(17) 0.0164(19) 0.0088(17) C32 0.023(2) 0.0148(19) 0.041(3) 0.0059(19) 0.014(2) 0.0068(16) C33 0.020(2) 0.031(3) 0.048(3) 0.002(2) 0.013(2) 0.007(2) C34 0.021(2) 0.049(4) 0.036(3) 0.005(3) 0.010(2) 0.010(2) C35 0.028(3) 0.041(3) 0.036(3) 0.017(2) 0.014(2) 0.011(2) C36 0.025(2) 0.021(2) 0.032(3) 0.0084(19) 0.0122(19) 0.0050(17) S3 0.0280(8) 0.121(2) 0.0360(9) 0.0114(11) 0.0056(7) 0.0113(10) O31 0.029(3) 0.200(10) 0.063(4) 0.023(5) -0.005(3) -0.015(4) O32 0.073(4) 0.106(6) 0.061(4) 0.046(4) 0.020(3) 0.039(4) O33 0.043(3) 0.194(9) 0.035(3) 0.000(4) 0.005(3) 0.026(5) C30 0.030(3) 0.020(2) 0.052(3) 0.009(2) 0.026(2) 0.0062(19) O40 0.033(2) 0.0174(16) 0.033(2) 0.0018(14) 0.0046(16) 0.0013(14) C41 0.028(2) 0.0159(19) 0.019(2) 0.0034(16) 0.0088(17) 0.0002(16) C42 0.026(2) 0.0165(18) 0.0159(18) 0.0068(15) 0.0037(16) 0.0020(16) C43 0.027(2) 0.0162(19) 0.0174(19) 0.0066(15) 0.0022(16) 0.0034(16) C44 0.026(2) 0.0188(19) 0.0175(19) 0.0042(15) 0.0073(16) 0.0053(16) C45 0.021(2) 0.020(2) 0.029(2) 0.0067(18) 0.0096(17) 0.0055(16) C46 0.027(2) 0.0157(19) 0.030(2) 0.0040(17) 0.0157(19) 0.0042(17) S4 0.0218(5) 0.0216(5) 0.0198(5) 0.0016(4) 0.0025(4) 0.0044(4) O41 0.028(2) 0.030(2) 0.040(2) -0.0131(17) -0.0014(17) 0.0111(16) O42 0.039(2) 0.032(2) 0.029(2) 0.0055(16) 0.0094(17) -0.0055(17) O43 0.0278(19) 0.037(2) 0.0280(19) 0.0094(16) -0.0047(15) 0.0071(16) C40 0.028(2) 0.018(2) 0.021(2) 0.0085(16) -0.0031(17) -0.0001(17) P1 0.0208(5) 0.0144(5) 0.0171(5) 0.0027(4) 0.0030(4) 0.0056(4) C111 0.021(2) 0.0159(18) 0.0194(19) 0.0032(15) 0.0064(15) 0.0041(15) C112 0.021(2) 0.0167(19) 0.020(2) 0.0018(15) 0.0074(16) 0.0043(15) C113 0.026(2) 0.027(2) 0.020(2) 0.0040(18) 0.0078(17) 0.0011(18) C114 0.029(2) 0.026(2) 0.021(2) 0.0089(18) 0.0002(18) 0.0021(19) C115 0.029(2) 0.024(2) 0.025(2) 0.0077(18) 0.0037(18) 0.0117(19) C116 0.026(2) 0.021(2) 0.022(2) 0.0042(17) 0.0072(17) 0.0121(17) C121 0.0185(19) 0.0173(19) 0.0192(19) 0.0023(15) 0.0031(15) 0.0069(15) C122 0.022(2) 0.021(2) 0.030(2) 0.0048(18) 0.0027(18) 0.0080(17) C123 0.030(3) 0.032(3) 0.036(3) 0.007(2) 0.008(2) 0.015(2) C124 0.034(3) 0.024(2) 0.033(3) 0.003(2) 0.006(2) 0.016(2) C125 0.041(3) 0.017(2) 0.032(3) 0.0041(19) 0.009(2) 0.007(2) C126 0.023(2) 0.018(2) 0.024(2) 0.0036(17) 0.0038(17) 0.0046(16) C131 0.024(2) 0.0184(19) 0.0180(19) 0.0050(15) 0.0054(16) 0.0044(16) C132 0.026(2) 0.019(2) 0.025(2) 0.0071(17) 0.0055(18) 0.0069(17) C133 0.025(2) 0.022(2) 0.039(3) 0.015(2) 0.007(2) 0.0061(18) C134 0.033(3) 0.028(3) 0.040(3) 0.018(2) 0.018(2) 0.014(2) C135 0.037(3) 0.036(3) 0.025(2) 0.014(2) 0.012(2) 0.021(2) C136 0.032(3) 0.025(2) 0.022(2) 0.0074(18) 0.0068(19) 0.0103(19) C141 0.023(2) 0.0166(19) 0.0184(19) -0.0009(15) 0.0043(16) 0.0015(15) C142 0.022(2) 0.019(2) 0.031(2) 0.0052(18) 0.0023(18) 0.0056(17) C143 0.021(2) 0.018(2) 0.045(3) 0.001(2) 0.003(2) 0.0024(17) C144 0.023(2) 0.031(3) 0.033(3) -0.002(2) 0.004(2) 0.001(2) C145 0.018(2) 0.037(3) 0.023(2) 0.005(2) 0.0012(17) 0.0045(19) C146 0.025(2) 0.026(2) 0.020(2) 0.0061(17) 0.0010(17) 0.0050(18) C202 0.142(12) 0.064(6) 0.058(6) 0.000(5) -0.029(7) 0.023(7) C203 0.060(5) 0.073(6) 0.053(5) -0.007(4) -0.004(4) 0.012(5) C204 0.077(6) 0.066(6) 0.045(5) 0.008(4) -0.010(4) -0.009(5) C205 0.061(5) 0.048(5) 0.078(7) -0.004(4) 0.014(5) 0.007(4) C206 0.032(3) 0.056(5) 0.061(5) -0.029(4) -0.008(3) 0.020(3) C207 0.029(3) 0.045(4) 0.064(5) -0.004(3) -0.004(3) 0.012(3) C208 0.070(5) 0.040(4) 0.057(5) -0.012(3) 0.034(4) -0.007(4) C209 0.062(6) 0.102(9) 0.074(7) 0.041(6) 0.020(5) -0.003(6) C210 0.083(9) 0.173(16) 0.099(10) 0.049(11) 0.027(8) -0.030(10) Y1 0.0638(5) 0.0602(5) 0.0200(3) -0.0043(3) 0.0165(3) -0.0340(4) O01W 0.105(5) 0.038(3) 0.023(2) 0.0003(19) 0.017(3) 0.000(3) O02W 0.043(3) 0.121(6) 0.028(2) 0.016(3) 0.005(2) -0.022(3) O03W 0.032(3) 0.157(7) 0.067(4) 0.073(5) 0.005(3) -0.016(4) O04W 0.060(3) 0.052(3) 0.024(2) 0.005(2) 0.006(2) -0.020(2) O05W 0.090(4) 0.045(3) 0.040(3) 0.001(2) 0.040(3) -0.020(3) O06W 0.078(5) 0.051(4) 0.190(11) -0.002(5) 0.042(6) -0.034(4) O07W 0.088(6) 0.231(12) 0.028(3) -0.037(5) 0.003(3) -0.017(7) O08W 0.079(4) 0.062(3) 0.027(2) -0.001(2) 0.028(2) -0.024(3) O09W 0.039(3) 0.065(3) 0.033(2) 0.007(2) 0.010(2) -0.005(2) O10W 0.100(5) 0.040(3) 0.041(3) -0.010(2) 0.043(3) -0.025(3) O11W 0.111(6) 0.046(3) 0.064(4) -0.011(3) 0.051(4) -0.023(3) O12W 0.095(6) 0.078(6) 0.171(10) 0.013(6) 0.084(7) -0.003(5) _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 O10 C11 1.366(7) . ? O10 H10 0.8500 . ? C11 C12 1.403(8) . ? C11 C16 1.403(7) . ? C12 C13 1.389(10) . ? C12 C10 1.531(8) . ? C13 C14 1.387(9) . ? C13 H13 0.9500 . ? C14 C15 1.386(8) . ? C14 S1 1.774(7) . ? C15 C16 1.384(8) . ? C15 H15 0.9500 . ? C16 C40 1.511(7) . ? S1 O15 1.336(15) . ? S1 O11 1.401(11) . ? S1 O14 1.455(9) . ? S1 O12 1.457(19) . ? S1 O13 1.478(14) . ? S1 O16 1.540(13) . ? O12 H22Y 1.2285 . ? C10 C26 1.513(8) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O20 C21 1.350(6) . ? O20 H20 0.8500 . ? C21 C26 1.399(8) . ? C21 C22 1.401(8) . ? C22 C23 1.386(7) . ? C22 C20 1.517(7) . ? C23 C24 1.386(8) . ? C23 H23 0.9500 . ? C24 C25 1.387(7) . ? C24 S2 1.755(5) . ? C25 C26 1.385(8) . ? C25 H25 0.9500 . ? S2 O22 1.409(7) . ? S2 O23 1.437(6) . ? S2 O21 1.444(7) . ? C20 C36 1.518(7) . ? C20 H20U 0.9900 . ? C20 H20V 0.9900 . ? O30 C31 1.327(7) . ? C31 C36 1.417(7) . ? C31 C32 1.426(7) . ? C32 C33 1.386(9) . ? C32 C30 1.518(8) . ? C33 C34 1.396(10) . ? C33 H33 0.9500 . ? C34 C35 1.377(9) . ? C34 S3 1.771(7) . ? C35 C36 1.381(8) . ? C35 H35 0.9500 . ? S3 O31 1.463(8) . ? S3 O33 1.477(7) . ? S3 O32 1.505(8) . ? C30 C46 1.520(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O40 C41 1.354(6) . ? O40 H40 0.8500 . ? C41 C46 1.403(8) . ? C41 C42 1.415(7) . ? C42 C43 1.385(6) . ? C42 C40 1.510(7) . ? C43 C44 1.383(7) . ? C43 H43 0.9500 . ? C44 C45 1.393(7) . ? C44 S4 1.765(5) . ? C45 C46 1.393(7) . ? C45 H45 0.9500 . ? S4 O43 1.448(4) . ? S4 O42 1.450(4) . ? S4 O41 1.464(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? P1 C141 1.789(5) . ? P1 C111 1.792(5) . ? P1 C121 1.793(5) . ? P1 C131 1.797(5) . ? C111 C112 1.398(6) . ? C111 C116 1.401(6) . ? C112 C113 1.384(7) . ? C112 H112 0.9500 . ? C113 C114 1.376(8) . ? C113 H113 0.9500 . ? C114 C115 1.382(7) . ? C114 H114 0.9500 . ? C115 C116 1.387(7) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.392(7) . ? C121 C122 1.406(7) . ? C122 C123 1.380(7) . ? C122 H122 0.9500 . ? C123 C124 1.381(9) . ? C123 H123 0.9500 . ? C124 C125 1.386(8) . ? C124 H124 0.9500 . ? C125 C126 1.387(7) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C131 C132 1.396(7) . ? C131 C136 1.399(7) . ? C132 C133 1.392(7) . ? C132 H132 0.9500 . ? C133 C134 1.392(8) . ? C133 H133 0.9500 . ? C134 C135 1.378(9) . ? C134 H134 0.9500 . ? C135 C136 1.401(8) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C141 C142 1.392(7) . ? C141 C146 1.406(7) . ? C142 C143 1.395(7) . ? C142 H142 0.9500 . ? C143 C144 1.378(9) . ? C143 H143 0.9500 . ? C144 C145 1.389(9) . ? C144 H144 0.9500 . ? C145 C146 1.389(7) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? C1 N1 1.433(14) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N1 C2 1.369(16) . ? N1 C4 1.386(17) . ? C2 N2 1.288(17) . ? C2 H2 0.9500 . ? N2 C3 1.43(2) . ? N2 C201 1.50(2) . ? C3 C4 1.34(2) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C201 C202 1.575(18) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C1' N1' 1.430(15) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? N1' C2' 1.375(17) . ? N1' C4' 1.388(18) . ? C2' N2' 1.289(18) . ? C2' H2' 0.9500 . ? N2' C3' 1.43(2) . ? N2' C01' 1.49(2) . ? C3' C4' 1.33(2) . ? C3' H3' 0.9500 . ? C4' H4' 0.9500 . ? C01' C202 1.574(19) . ? C01' H01A 0.9900 . ? C01' H01B 0.9900 . ? C202 C203 1.577(13) . ? C202 H20Q 0.9900 . ? C202 H20R 0.9900 . ? C202 H20S 0.9600 . ? C202 H20T 0.9600 . ? C203 C204 1.438(15) . ? C203 H20C 0.9900 . ? C203 H20D 0.9900 . ? C204 C205 1.585(13) . ? C204 H20E 0.9900 . ? C204 H20F 0.9900 . ? C205 C206 1.554(15) . ? C205 H20G 0.9900 . ? C205 H20H 0.9900 . ? C206 C207 1.479(11) . ? C206 H20I 0.9900 . ? C206 H20J 0.9900 . ? C207 C208 1.451(13) . ? C207 H20K 0.9900 . ? C207 H20L 0.9900 . ? C208 C209 1.543(13) . ? C208 H20M 0.9900 . ? C208 H20N 0.9900 . ? C209 C210 1.354(16) . ? C209 H20O 0.9900 . ? C209 H20P 0.9900 . ? C210 H21A 0.9800 . ? C210 H21B 0.9800 . ? C210 H21C 0.9800 . ? Y1 O06W 2.312(7) . ? Y1 O08W 2.315(7) . ? Y1 O04W 2.329(5) . ? Y1 O01W 2.333(5) . ? Y1 O03W 2.345(6) . ? Y1 O02W 2.347(8) . ? Y1 O05W 2.375(7) . ? Y1 O07W 2.404(7) . ? O01W H01Y 0.8500 . ? O01W H01Z 0.8500 . ? O02W H02Y 0.8500 . ? O02W H02Z 0.8500 . ? O03W H03Y 0.8500 . ? O03W H03Z 0.8501 . ? O04W H04Y 0.8500 . ? O04W H04Z 0.8500 . ? O05W H05Y 0.8499 . ? O05W H05Z 0.8500 . ? O06W H06Y 0.8500 . ? O06W H06Z 0.8500 . ? O07W H07Y 0.8501 . ? O07W H07Z 0.8500 . ? O08W H08Y 0.8500 . ? O08W H08Z 0.8500 . ? O09W H09Y 0.8500 . ? O09W H09Z 0.8499 . ? O10W H10Y 0.8500 . ? O10W H10Z 0.8500 . ? O11W H11Y 0.8500 . ? O11W H11Z 0.8500 . ? O12W H12Y 0.8501 . ? O12W H12Z 0.8499 . ? O13W H13Y 0.8501 . ? O13W H13Z 0.8500 . ? O14W H14Y 0.8501 . ? O14W H14Z 0.8500 . ? O15W H15Y 0.8500 . ? O15W H15Z 0.8500 . ? O16W H16Y 0.8500 . ? O16W H16Z 0.8500 . ? O17W H17Y 0.8500 . ? O17W H17Z 0.8500 . ? O18W H18Y 0.8500 . ? O18W H18Z 0.8500 . ? O19W H19Y 0.8500 . ? O19W H19Z 0.8500 . ? O20W H20Y 0.8500 . ? O20W H20Z 0.8500 . ? O21W H21Y 0.8501 . ? O21W H21Z 0.8501 . ? O22W H22Y 0.8500 . ? O22W H22Z 0.8500 . ? O23W H23Y 0.8500 . ? O23W H23Z 0.8499 . ? O24W H24Y 0.8500 . ? O24W H24Z 0.8500 . ? O25W H25Y 0.8500 . ? O25W H25Z 0.8500 . ? O26W H26Y 0.8499 . ? O26W H26Z 0.8500 . ? O27W H27Y 0.8499 . ? O27W H27Z 0.8500 . ? O28W H28Y 0.8500 . ? O28W H28Z 0.8500 . ? 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 C11 O10 H10 109.5 . . ? O10 C11 C12 119.9(5) . . ? O10 C11 C16 119.3(5) . . ? C12 C11 C16 120.8(5) . . ? C13 C12 C11 119.3(5) . . ? C13 C12 C10 119.9(6) . . ? C11 C12 C10 120.7(6) . . ? C14 C13 C12 120.1(5) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C15 C14 C13 120.2(6) . . ? C15 C14 S1 119.3(5) . . ? C13 C14 S1 120.5(5) . . ? C16 C15 C14 121.2(5) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C15 C16 C11 118.5(5) . . ? C15 C16 C40 119.9(5) . . ? C11 C16 C40 121.6(5) . . ? O15 S1 O11 60.7(8) . . ? O15 S1 O14 124.1(8) . . ? O11 S1 O14 142.1(6) . . ? O15 S1 O12 135.9(10) . . ? O11 S1 O12 98.3(9) . . ? O14 S1 O12 50.0(8) . . ? O15 S1 O13 48.0(8) . . ? O11 S1 O13 108.5(7) . . ? O14 S1 O13 83.5(7) . . ? O12 S1 O13 126.6(10) . . ? O15 S1 O16 110.0(9) . . ? O11 S1 O16 51.8(6) . . ? O14 S1 O16 100.6(6) . . ? O12 S1 O16 50.6(9) . . ? O13 S1 O16 150.4(8) . . ? O15 S1 C14 111.6(7) . . ? O11 S1 C14 107.0(5) . . ? O14 S1 C14 104.6(4) . . ? O12 S1 C14 111.6(8) . . ? O13 S1 C14 103.6(6) . . ? O16 S1 C14 103.7(5) . . ? S1 O12 H22Y 155.6 . . ? C26 C10 C12 111.4(4) . . ? C26 C10 H10A 109.3 . . ? C12 C10 H10A 109.3 . . ? C26 C10 H10B 109.3 . . ? C12 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? C21 O20 H20 109.5 . . ? O20 C21 C26 117.8(5) . . ? O20 C21 C22 121.2(5) . . ? C26 C21 C22 121.0(5) . . ? C23 C22 C21 118.7(5) . . ? C23 C22 C20 121.0(5) . . ? C21 C22 C20 120.3(5) . . ? C22 C23 C24 120.7(5) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C25 120.1(5) . . ? C23 C24 S2 120.5(4) . . ? C25 C24 S2 119.3(4) . . ? C26 C25 C24 120.6(5) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 118.9(5) . . ? C25 C26 C10 120.3(5) . . ? C21 C26 C10 120.9(5) . . ? O22 S2 O23 114.7(6) . . ? O22 S2 O21 110.2(7) . . ? O23 S2 O21 110.5(5) . . ? O22 S2 C24 107.2(3) . . ? O23 S2 C24 106.5(3) . . ? O21 S2 C24 107.4(3) . . ? C22 C20 C36 110.9(4) . . ? C22 C20 H20U 109.5 . . ? C36 C20 H20U 109.5 . . ? C22 C20 H20V 109.5 . . ? C36 C20 H20V 109.5 . . ? H20U C20 H20V 108.1 . . ? O30 C31 C36 119.9(5) . . ? O30 C31 C32 120.9(5) . . ? C36 C31 C32 119.2(5) . . ? C33 C32 C31 119.1(5) . . ? C33 C32 C30 121.7(5) . . ? C31 C32 C30 119.2(5) . . ? C32 C33 C34 120.7(5) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C35 C34 C33 120.3(6) . . ? C35 C34 S3 116.4(5) . . ? C33 C34 S3 123.4(5) . . ? C34 C35 C36 121.0(6) . . ? C34 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C35 C36 C31 119.7(5) . . ? C35 C36 C20 119.7(5) . . ? C31 C36 C20 120.6(5) . . ? O31 S3 O33 110.9(5) . . ? O31 S3 O32 115.2(6) . . ? O33 S3 O32 112.3(5) . . ? O31 S3 C34 105.9(4) . . ? O33 S3 C34 104.1(4) . . ? O32 S3 C34 107.5(4) . . ? C32 C30 C46 114.7(4) . . ? C32 C30 H30A 108.6 . . ? C46 C30 H30A 108.6 . . ? C32 C30 H30B 108.6 . . ? C46 C30 H30B 108.6 . . ? H30A C30 H30B 107.6 . . ? C41 O40 H40 109.5 . . ? O40 C41 C46 122.3(4) . . ? O40 C41 C42 117.0(5) . . ? C46 C41 C42 120.7(4) . . ? C43 C42 C41 119.1(5) . . ? C43 C42 C40 120.7(4) . . ? C41 C42 C40 120.0(4) . . ? C44 C43 C42 120.6(4) . . ? C44 C43 H43 119.7 . . ? C42 C43 H43 119.7 . . ? C43 C44 C45 120.2(5) . . ? C43 C44 S4 120.2(4) . . ? C45 C44 S4 119.6(4) . . ? C44 C45 C46 121.0(5) . . ? C44 C45 H45 119.5 . . ? C46 C45 H45 119.5 . . ? C45 C46 C41 118.4(4) . . ? C45 C46 C30 120.1(5) . . ? C41 C46 C30 121.5(5) . . ? O43 S4 O42 112.4(3) . . ? O43 S4 O41 112.8(3) . . ? O42 S4 O41 111.5(3) . . ? O43 S4 C44 105.6(2) . . ? O42 S4 C44 108.4(2) . . ? O41 S4 C44 105.6(2) . . ? C42 C40 C16 110.5(4) . . ? C42 C40 H40A 109.6 . . ? C16 C40 H40A 109.6 . . ? C42 C40 H40B 109.6 . . ? C16 C40 H40B 109.6 . . ? H40A C40 H40B 108.1 . . ? C141 P1 C111 109.2(2) . . ? C141 P1 C121 107.5(2) . . ? C111 P1 C121 110.5(2) . . ? C141 P1 C131 111.0(2) . . ? C111 P1 C131 107.8(2) . . ? C121 P1 C131 110.9(2) . . ? C112 C111 C116 120.2(4) . . ? C112 C111 P1 121.2(4) . . ? C116 C111 P1 118.5(3) . . ? C113 C112 C111 119.3(4) . . ? C113 C112 H112 120.4 . . ? C111 C112 H112 120.4 . . ? C114 C113 C112 120.5(5) . . ? C114 C113 H113 119.7 . . ? C112 C113 H113 119.7 . . ? C113 C114 C115 120.5(5) . . ? C113 C114 H114 119.7 . . ? C115 C114 H114 119.7 . . ? C114 C115 C116 120.2(5) . . ? C114 C115 H115 119.9 . . ? C116 C115 H115 119.9 . . ? C115 C116 C111 119.2(4) . . ? C115 C116 H116 120.4 . . ? C111 C116 H116 120.4 . . ? C126 C121 C122 119.9(4) . . ? C126 C121 P1 121.3(4) . . ? C122 C121 P1 118.8(4) . . ? C123 C122 C121 119.7(5) . . ? C123 C122 H122 120.2 . . ? C121 C122 H122 120.2 . . ? C122 C123 C124 119.9(5) . . ? C122 C123 H123 120.0 . . ? C124 C123 H123 120.0 . . ? C123 C124 C125 120.9(5) . . ? C123 C124 H124 119.5 . . ? C125 C124 H124 119.5 . . ? C124 C125 C126 119.7(5) . . ? C124 C125 H125 120.2 . . ? C126 C125 H125 120.2 . . ? C125 C126 C121 119.8(5) . . ? C125 C126 H126 120.1 . . ? C121 C126 H126 120.1 . . ? C132 C131 C136 120.5(5) . . ? C132 C131 P1 117.8(4) . . ? C136 C131 P1 121.6(4) . . ? C133 C132 C131 119.7(5) . . ? C133 C132 H132 120.1 . . ? C131 C132 H132 120.1 . . ? C134 C133 C132 120.3(5) . . ? C134 C133 H133 119.9 . . ? C132 C133 H133 119.9 . . ? C135 C134 C133 119.6(5) . . ? C135 C134 H134 120.2 . . ? C133 C134 H134 120.2 . . ? C134 C135 C136 121.5(5) . . ? C134 C135 H135 119.3 . . ? C136 C135 H135 119.3 . . ? C131 C136 C135 118.4(5) . . ? C131 C136 H136 120.8 . . ? C135 C136 H136 120.8 . . ? C142 C141 C146 120.2(4) . . ? C142 C141 P1 121.0(4) . . ? C146 C141 P1 118.9(4) . . ? C141 C142 C143 120.1(5) . . ? C141 C142 H142 119.9 . . ? C143 C142 H142 119.9 . . ? C144 C143 C142 119.7(5) . . ? C144 C143 H143 120.2 . . ? C142 C143 H143 120.2 . . ? C143 C144 C145 120.5(5) . . ? C143 C144 H144 119.7 . . ? C145 C144 H144 119.7 . . ? C146 C145 C144 120.7(5) . . ? C146 C145 H145 119.6 . . ? C144 C145 H145 119.6 . . ? C145 C146 C141 118.8(5) . . ? C145 C146 H146 120.6 . . ? C141 C146 H146 120.6 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 N1 C4 110.6(13) . . ? C2 N1 C1 119.7(12) . . ? C4 N1 C1 129.7(13) . . ? N2 C2 N1 105.6(14) . . ? N2 C2 H2 127.2 . . ? N1 C2 H2 127.2 . . ? C2 N2 C3 111.7(15) . . ? C2 N2 C201 123.8(16) . . ? C3 N2 C201 124.5(16) . . ? C4 C3 N2 105.4(17) . . ? C4 C3 H3 127.3 . . ? N2 C3 H3 127.3 . . ? C3 C4 N1 106.8(16) . . ? C3 C4 H4 126.6 . . ? N1 C4 H4 126.6 . . ? N2 C201 C202 110.7(12) . . ? N2 C201 H20A 109.5 . . ? C202 C201 H20A 109.5 . . ? N2 C201 H20B 109.5 . . ? C202 C201 H20B 109.5 . . ? H20A C201 H20B 108.1 . . ? N1' C1' H1'A 109.5 . . ? N1' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? N1' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C2' N1' C4' 108.0(18) . . ? C2' N1' C1' 124.9(18) . . ? C4' N1' C1' 127.1(19) . . ? N2' C2' N1' 109.6(17) . . ? N2' C2' H2' 125.2 . . ? N1' C2' H2' 125.2 . . ? C2' N2' C3' 107.6(19) . . ? C2' N2' C01' 127(2) . . ? C3' N2' C01' 125(2) . . ? C4' C3' N2' 108(2) . . ? C4' C3' H3' 126.0 . . ? N2' C3' H3' 126.0 . . ? C3' C4' N1' 107(2) . . ? C3' C4' H4' 126.6 . . ? N1' C4' H4' 126.6 . . ? N2' C01' C202 111.4(13) . . ? N2' C01' H01A 109.3 . . ? C202 C01' H01A 109.3 . . ? N2' C01' H01B 109.3 . . ? C202 C01' H01B 109.3 . . ? H01A C01' H01B 108.0 . . ? C01' C202 C203 107.2(12) . . ? C201 C202 C203 109.9(10) . . ? C201 C202 H20Q 109.7 . . ? C203 C202 H20Q 109.7 . . ? C201 C202 H20R 109.7 . . ? C203 C202 H20R 109.7 . . ? H20Q C202 H20R 108.2 . . ? C203 C202 H20S 112.4 . . ? C01' C202 H20T 107.2 . . ? C201 C202 H20T 128.6 . . ? C203 C202 H20T 107.9 . . ? H20S C202 H20T 108.7 . . ? C204 C203 C202 113.6(9) . . ? C204 C203 H20C 108.9 . . ? C202 C203 H20C 108.9 . . ? C204 C203 H20D 108.9 . . ? C202 C203 H20D 108.9 . . ? H20C C203 H20D 107.7 . . ? C203 C204 C205 110.3(8) . . ? C203 C204 H20E 109.6 . . ? C205 C204 H20E 109.6 . . ? C203 C204 H20F 109.6 . . ? C205 C204 H20F 109.6 . . ? H20E C204 H20F 108.1 . . ? C206 C205 C204 112.0(7) . . ? C206 C205 H20G 109.2 . . ? C204 C205 H20G 109.2 . . ? C206 C205 H20H 109.2 . . ? C204 C205 H20H 109.2 . . ? H20G C205 H20H 107.9 . . ? C207 C206 C205 112.1(7) . . ? C207 C206 H20I 109.2 . . ? C205 C206 H20I 109.2 . . ? C207 C206 H20J 109.2 . . ? C205 C206 H20J 109.2 . . ? H20I C206 H20J 107.9 . . ? C208 C207 C206 111.9(7) . . ? C208 C207 H20K 109.2 . . ? C206 C207 H20K 109.2 . . ? C208 C207 H20L 109.2 . . ? C206 C207 H20L 109.2 . . ? H20K C207 H20L 107.9 . . ? C207 C208 C209 114.1(9) . . ? C207 C208 H20M 108.7 . . ? C209 C208 H20M 108.7 . . ? C207 C208 H20N 108.7 . . ? C209 C208 H20N 108.7 . . ? H20M C208 H20N 107.6 . . ? C210 C209 C208 117.2(11) . . ? C210 C209 H20O 108.0 . . ? C208 C209 H20O 108.0 . . ? C210 C209 H20P 108.0 . . ? C208 C209 H20P 108.0 . . ? H20O C209 H20P 107.2 . . ? C209 C210 H21A 109.5 . . ? C209 C210 H21B 109.5 . . ? H21A C210 H21B 109.5 . . ? C209 C210 H21C 109.5 . . ? H21A C210 H21C 109.5 . . ? H21B C210 H21C 109.5 . . ? O06W Y1 O08W 97.8(3) . . ? O06W Y1 O04W 147.2(4) . . ? O08W Y1 O04W 79.0(2) . . ? O06W Y1 O01W 87.0(3) . . ? O08W Y1 O01W 142.8(2) . . ? O04W Y1 O01W 77.4(2) . . ? O06W Y1 O03W 142.8(4) . . ? O08W Y1 O03W 89.8(3) . . ? O04W Y1 O03W 70.0(2) . . ? O01W Y1 O03W 108.4(3) . . ? O06W Y1 O02W 77.1(3) . . ? O08W Y1 O02W 145.9(2) . . ? O04W Y1 O02W 122.9(2) . . ? O01W Y1 O02W 71.2(2) . . ? O03W Y1 O02W 76.4(2) . . ? O06W Y1 O05W 72.8(3) . . ? O08W Y1 O05W 70.9(2) . . ? O04W Y1 O05W 75.4(2) . . ? O01W Y1 O05W 75.6(2) . . ? O03W Y1 O05W 143.1(2) . . ? O02W Y1 O05W 135.8(2) . . ? O06W Y1 O07W 76.0(4) . . ? O08W Y1 O07W 73.5(3) . . ? O04W Y1 O07W 132.1(3) . . ? O01W Y1 O07W 142.5(3) . . ? O03W Y1 O07W 71.4(4) . . ? O02W Y1 O07W 72.6(3) . . ? O05W Y1 O07W 128.0(4) . . ? Y1 O01W H01Y 123.8 . . ? Y1 O01W H01Z 123.8 . . ? H01Y O01W H01Z 108.4 . . ? Y1 O02W H02Y 122.7 . . ? Y1 O02W H02Z 129.3 . . ? H02Y O02W H02Z 107.7 . . ? Y1 O03W H03Y 121.9 . . ? Y1 O03W H03Z 129.4 . . ? H03Y O03W H03Z 108.3 . . ? Y1 O04W H04Y 134.6 . . ? Y1 O04W H04Z 115.8 . . ? H04Y O04W H04Z 108.4 . . ? Y1 O05W H05Y 123.6 . . ? Y1 O05W H05Z 125.7 . . ? H05Y O05W H05Z 108.4 . . ? Y1 O06W H06Y 118.8 . . ? Y1 O06W H06Z 105.7 . . ? H06Y O06W H06Z 108.4 . . ? Y1 O07W H07Y 113.0 . . ? Y1 O07W H07Z 110.6 . . ? H07Y O07W H07Z 108.4 . . ? Y1 O08W H08Y 126.6 . . ? Y1 O08W H08Z 120.7 . . ? H08Y O08W H08Z 108.4 . . ? H09Y O09W H09Z 108.4 . . ? H10Y O10W H10Z 108.4 . . ? H11Y O11W H11Z 108.4 . . ? H12Y O12W H12Z 108.4 . . ? H13Y O13W H13Z 108.4 . . ? H14Y O14W H14Z 108.4 . . ? H15Y O15W H15Z 108.4 . . ? H16Y O16W H16Z 108.4 . . ? H17Y O17W H17Z 108.4 . . ? H18Y O18W H18Z 108.3 . . ? H19Y O19W H19Z 107.6 . . ? H20Y O20W H20Z 108.6 . . ? H21Y O21W H21Z 108.4 . . ? H22Y O22W H22Z 108.4 . . ? H23Y O23W H23Z 108.5 . . ? H24Y O24W H24Z 108.4 . . ? H25Y O25W H25Z 105.4 . . ? H26Y O26W H26Z 108.4 . . ? H27Y O27W H27Z 108.5 . . ? H28Y O28W H28Z 107.5 . . ? 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 O10 C11 C12 C13 177.1(5) . . . . ? C16 C11 C12 C13 -1.2(7) . . . . ? O10 C11 C12 C10 -6.1(7) . . . . ? C16 C11 C12 C10 175.6(5) . . . . ? C11 C12 C13 C14 -0.2(8) . . . . ? C10 C12 C13 C14 -176.9(5) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? C12 C13 C14 S1 -178.9(4) . . . . ? C13 C14 C15 C16 0.0(8) . . . . ? S1 C14 C15 C16 179.7(4) . . . . ? C14 C15 C16 C11 -1.3(8) . . . . ? C14 C15 C16 C40 175.3(5) . . . . ? O10 C11 C16 C15 -176.4(5) . . . . ? C12 C11 C16 C15 1.9(7) . . . . ? O10 C11 C16 C40 7.1(7) . . . . ? C12 C11 C16 C40 -174.7(5) . . . . ? C15 C14 S1 O15 -60.6(9) . . . . ? C13 C14 S1 O15 119.1(9) . . . . ? C15 C14 S1 O11 4.0(7) . . . . ? C13 C14 S1 O11 -176.3(6) . . . . ? C15 C14 S1 O14 162.8(6) . . . . ? C13 C14 S1 O14 -17.4(6) . . . . ? C15 C14 S1 O12 110.5(10) . . . . ? C13 C14 S1 O12 -69.8(10) . . . . ? C15 C14 S1 O13 -110.5(7) . . . . ? C13 C14 S1 O13 69.2(8) . . . . ? C15 C14 S1 O16 57.8(7) . . . . ? C13 C14 S1 O16 -122.5(7) . . . . ? C13 C12 C10 C26 75.4(7) . . . . ? C11 C12 C10 C26 -101.3(6) . . . . ? O20 C21 C22 C23 178.9(5) . . . . ? C26 C21 C22 C23 0.5(8) . . . . ? O20 C21 C22 C20 -2.5(7) . . . . ? C26 C21 C22 C20 179.1(5) . . . . ? C21 C22 C23 C24 0.1(8) . . . . ? C20 C22 C23 C24 -178.4(5) . . . . ? C22 C23 C24 C25 -0.1(8) . . . . ? C22 C23 C24 S2 -179.3(4) . . . . ? C23 C24 C25 C26 -0.5(8) . . . . ? S2 C24 C25 C26 178.7(4) . . . . ? C24 C25 C26 C21 1.1(8) . . . . ? C24 C25 C26 C10 179.7(5) . . . . ? O20 C21 C26 C25 -179.6(5) . . . . ? C22 C21 C26 C25 -1.1(8) . . . . ? O20 C21 C26 C10 1.8(7) . . . . ? C22 C21 C26 C10 -179.7(5) . . . . ? C12 C10 C26 C25 -98.9(6) . . . . ? C12 C10 C26 C21 79.6(7) . . . . ? C23 C24 S2 O22 -54.9(8) . . . . ? C25 C24 S2 O22 125.9(7) . . . . ? C23 C24 S2 O23 68.3(6) . . . . ? C25 C24 S2 O23 -110.9(6) . . . . ? C23 C24 S2 O21 -173.3(6) . . . . ? C25 C24 S2 O21 7.5(7) . . . . ? C23 C22 C20 C36 96.5(6) . . . . ? C21 C22 C20 C36 -82.1(6) . . . . ? O30 C31 C32 C33 -177.2(5) . . . . ? C36 C31 C32 C33 3.1(7) . . . . ? O30 C31 C32 C30 2.0(7) . . . . ? C36 C31 C32 C30 -177.7(4) . . . . ? C31 C32 C33 C34 -2.3(8) . . . . ? C30 C32 C33 C34 178.5(5) . . . . ? C32 C33 C34 C35 0.9(9) . . . . ? C32 C33 C34 S3 179.6(4) . . . . ? C33 C34 C35 C36 -0.3(9) . . . . ? S3 C34 C35 C36 -179.1(5) . . . . ? C34 C35 C36 C31 1.1(8) . . . . ? C34 C35 C36 C20 178.5(5) . . . . ? O30 C31 C36 C35 177.8(5) . . . . ? C32 C31 C36 C35 -2.5(7) . . . . ? O30 C31 C36 C20 0.5(7) . . . . ? C32 C31 C36 C20 -179.8(4) . . . . ? C22 C20 C36 C35 -84.5(6) . . . . ? C22 C20 C36 C31 92.8(6) . . . . ? C35 C34 S3 O31 -175.9(6) . . . . ? C33 C34 S3 O31 5.4(7) . . . . ? C35 C34 S3 O33 67.2(7) . . . . ? C33 C34 S3 O33 -111.5(7) . . . . ? C35 C34 S3 O32 -52.2(6) . . . . ? C33 C34 S3 O32 129.1(6) . . . . ? C33 C32 C30 C46 88.5(7) . . . . ? C31 C32 C30 C46 -90.7(6) . . . . ? O40 C41 C42 C43 180.0(4) . . . . ? C46 C41 C42 C43 -0.1(7) . . . . ? O40 C41 C42 C40 -5.1(6) . . . . ? C46 C41 C42 C40 174.8(4) . . . . ? C41 C42 C43 C44 -0.3(7) . . . . ? C40 C42 C43 C44 -175.1(4) . . . . ? C42 C43 C44 C45 0.8(7) . . . . ? C42 C43 C44 S4 -179.7(4) . . . . ? C43 C44 C45 C46 -1.0(7) . . . . ? S4 C44 C45 C46 179.5(4) . . . . ? C44 C45 C46 C41 0.6(7) . . . . ? C44 C45 C46 C30 178.7(5) . . . . ? O40 C41 C46 C45 179.9(5) . . . . ? C42 C41 C46 C45 -0.1(7) . . . . ? O40 C41 C46 C30 1.8(7) . . . . ? C42 C41 C46 C30 -178.2(5) . . . . ? C32 C30 C46 C45 -97.5(6) . . . . ? C32 C30 C46 C41 80.6(7) . . . . ? C43 C44 S4 O43 -141.9(4) . . . . ? C45 C44 S4 O43 37.6(5) . . . . ? C43 C44 S4 O42 97.4(4) . . . . ? C45 C44 S4 O42 -83.1(5) . . . . ? C43 C44 S4 O41 -22.2(5) . . . . ? C45 C44 S4 O41 157.3(4) . . . . ? C43 C42 C40 C16 94.7(5) . . . . ? C41 C42 C40 C16 -80.0(5) . . . . ? C15 C16 C40 C42 -73.2(6) . . . . ? C11 C16 C40 C42 103.3(5) . . . . ? C141 P1 C111 C112 -100.7(4) . . . . ? C121 P1 C111 C112 17.4(5) . . . . ? C131 P1 C111 C112 138.7(4) . . . . ? C141 P1 C111 C116 75.7(4) . . . . ? C121 P1 C111 C116 -166.3(4) . . . . ? C131 P1 C111 C116 -45.0(4) . . . . ? C116 C111 C112 C113 -1.1(7) . . . . ? P1 C111 C112 C113 175.1(4) . . . . ? C111 C112 C113 C114 0.1(7) . . . . ? C112 C113 C114 C115 0.4(8) . . . . ? C113 C114 C115 C116 0.2(8) . . . . ? C114 C115 C116 C111 -1.2(8) . . . . ? C112 C111 C116 C115 1.7(7) . . . . ? P1 C111 C116 C115 -174.6(4) . . . . ? C141 P1 C121 C126 -147.7(4) . . . . ? C111 P1 C121 C126 93.2(4) . . . . ? C131 P1 C121 C126 -26.2(5) . . . . ? C141 P1 C121 C122 33.3(5) . . . . ? C111 P1 C121 C122 -85.7(4) . . . . ? C131 P1 C121 C122 154.8(4) . . . . ? C126 C121 C122 C123 0.3(8) . . . . ? P1 C121 C122 C123 179.3(4) . . . . ? C121 C122 C123 C124 0.5(9) . . . . ? C122 C123 C124 C125 -0.4(9) . . . . ? C123 C124 C125 C126 -0.4(9) . . . . ? C124 C125 C126 C121 1.3(8) . . . . ? C122 C121 C126 C125 -1.2(8) . . . . ? P1 C121 C126 C125 179.8(4) . . . . ? C141 P1 C131 C132 -160.1(4) . . . . ? C111 P1 C131 C132 -40.6(4) . . . . ? C121 P1 C131 C132 80.5(4) . . . . ? C141 P1 C131 C136 22.2(5) . . . . ? C111 P1 C131 C136 141.7(4) . . . . ? C121 P1 C131 C136 -97.2(4) . . . . ? C136 C131 C132 C133 0.0(7) . . . . ? P1 C131 C132 C133 -177.7(4) . . . . ? C131 C132 C133 C134 -0.4(7) . . . . ? C132 C133 C134 C135 0.3(8) . . . . ? C133 C134 C135 C136 0.1(8) . . . . ? C132 C131 C136 C135 0.4(7) . . . . ? P1 C131 C136 C135 178.1(4) . . . . ? C134 C135 C136 C131 -0.4(8) . . . . ? C111 P1 C141 C142 -10.6(5) . . . . ? C121 P1 C141 C142 -130.6(4) . . . . ? C131 P1 C141 C142 108.0(4) . . . . ? C111 P1 C141 C146 169.1(4) . . . . ? C121 P1 C141 C146 49.2(4) . . . . ? C131 P1 C141 C146 -72.2(4) . . . . ? C146 C141 C142 C143 1.2(8) . . . . ? P1 C141 C142 C143 -179.0(4) . . . . ? C141 C142 C143 C144 1.0(8) . . . . ? C142 C143 C144 C145 -2.1(8) . . . . ? C143 C144 C145 C146 1.1(8) . . . . ? C144 C145 C146 C141 1.1(8) . . . . ? C142 C141 C146 C145 -2.2(7) . . . . ? P1 C141 C146 C145 178.0(4) . . . . ? C4 N1 C2 N2 0.0(4) . . . . ? C1 N1 C2 N2 -179.9(3) . . . . ? N1 C2 N2 C3 -0.2(5) . . . . ? N1 C2 N2 C201 -177.9(12) . . . . ? C2 N2 C3 C4 0.4(6) . . . . ? C201 N2 C3 C4 178.0(12) . . . . ? N2 C3 C4 N1 -0.4(6) . . . . ? C2 N1 C4 C3 0.3(5) . . . . ? C1 N1 C4 C3 -179.9(3) . . . . ? C2 N2 C201 C202 101.3(16) . . . . ? C3 N2 C201 C202 -76.0(19) . . . . ? C4' N1' C2' N2' -0.3(4) . . . . ? C1' N1' C2' N2' 179.8(3) . . . . ? N1' C2' N2' C3' 0.4(5) . . . . ? N1' C2' N2' C01' -169.2(17) . . . . ? C2' N2' C3' C4' -0.3(7) . . . . ? C01' N2' C3' C4' 169.5(19) . . . . ? N2' C3' C4' N1' 0.1(7) . . . . ? C2' N1' C4' C3' 0.1(5) . . . . ? C1' N1' C4' C3' -180.0(3) . . . . ? C2' N2' C01' C202 -67(3) . . . . ? C3' N2' C01' C202 126(2) . . . . ? N2' C01' C202 C201 95(3) . . . . ? N2' C01' C202 C203 -165(2) . . . . ? N2 C201 C202 C01' -98(2) . . . . ? N2 C201 C202 C203 173.0(14) . . . . ? C01' C202 C203 C204 163.6(17) . . . . ? C201 C202 C203 C204 -167.0(13) . . . . ? C202 C203 C204 C205 174.7(10) . . . . ? C203 C204 C205 C206 -157.2(9) . . . . ? C204 C205 C206 C207 174.3(8) . . . . ? C205 C206 C207 C208 -176.7(7) . . . . ? C206 C207 C208 C209 64.4(9) . . . . ? C207 C208 C209 C210 161.4(13) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H10 O20 0.85 1.98 2.798(6) 161.2 . O20 H20 O30 0.85 1.70 2.540(6) 168.1 . O40 H40 O30 0.85 1.69 2.524(6) 168.5 . O01W H01Y O13 0.85 1.75 2.600(16) 178.7 . O01W H01Y O15 0.85 2.44 3.222(17) 153.8 . O01W H01Z O09W 0.85 1.86 2.712(8) 177.3 . O02W H02Y O13 0.85 2.25 3.057(16) 158.7 . O02W H02Z O25W 0.85 1.86 2.603(17) 145.6 2_666 O02W H02Z O28W 0.85 1.91 2.732(16) 162.0 2_666 O02W H02Z O19W 0.85 2.31 3.04(2) 143.8 2_666 O03W H03Y O33 0.85 2.02 2.847(11) 163.8 2_666 O03W H03Z O12W 0.85 1.93 2.754(11) 162.7 1_655 O04W H04Y O43 0.85 1.81 2.660(6) 178.2 1_655 O04W H04Z O11W 0.85 1.86 2.709(9) 178.0 1_655 O05W H05Y O23 0.85 1.87 2.717(7) 177.0 1_545 O05W H05Z O10W 0.85 1.94 2.790(11) 177.0 1_655 O06W H06Y O21W 0.85 1.90 2.746(14) 173.8 2_656 O06W H06Z O17W 0.85 1.76 2.422(15) 132.8 . O06W H06Z O26W 0.85 1.96 2.807(19) 172.5 . O07W H07Y O32 0.85 2.19 3.033(13) 172.0 2_666 O07W H07Z O15W 0.85 2.02 2.859(16) 170.1 2_656 O08W H08Y O10W 0.85 1.87 2.722(7) 174.8 2_656 O08W H08Z O11W 0.85 1.87 2.717(10) 174.9 2_656 O09W H09Y O23 0.85 1.97 2.813(8) 168.6 1_545 O09W H09Z O42 0.85 1.98 2.815(7) 168.7 1_655 O10W H10Y O41 0.85 1.90 2.745(6) 173.1 . O10W H10Z O32 0.85 2.23 3.075(11) 172.9 1_545 O11W H11Y O20W 0.85 1.61 2.46(2) 179.0 . O11W H11Y O21W 0.85 2.52 3.094(13) 125.2 . O11W H11Y O27W 0.85 2.54 3.20(3) 135.1 . O11W H11Z O18W 0.85 1.83 2.680(13) 179.2 2_666 O11W H11Z O24W 0.85 2.04 2.851(16) 158.0 2_666 O12W H12Y O14W 0.85 2.12 2.968(19) 175.2 . O12W H12Z O24W 0.85 1.99 2.839(17) 175.7 2_666 O12W H12Z O18W 0.85 2.63 3.465(14) 167.3 2_666 O13W H13Y O13 0.85 2.26 3.10(2) 169.5 . O13W H13Z O16W 0.85 1.68 2.53(2) 169.4 2_656 O14W H14Y O43 0.85 2.15 2.985(15) 166.3 . O14W H14Z O20W 0.85 2.50 3.34(3) 167.0 . O15W H15Y O11 0.85 1.79 2.593(14) 157.4 . O15W H15Z O41 0.85 1.94 2.751(11) 159.1 . O16W H16Y O07W 0.85 2.03 2.845(15) 161.1 . O16W H16Z O17W 0.85 1.98 2.791(16) 159.6 . O17W H17Y O11 0.85 1.82 2.674(15) 177.6 2_656 O17W H17Z O02W 0.85 1.89 2.743(12) 178.0 2_656 O18W H18Y O21 0.85 1.90 2.750(13) 176.8 . O18W H18Z O31 0.85 2.30 3.153(15) 177.4 1_655 O19W H19Y O22 0.85 1.93 2.702(19) 150.9 . O19W H19Z O33 0.85 2.03 2.80(2) 151.3 . O20W H20Y O12 0.85 2.46 3.27(3) 160.8 . O20W H20Z O15W 0.85 2.20 3.01(2) 159.8 . O21W H21Y O12 0.85 2.18 2.97(2) 153.7 . O21W H21Y O11 0.85 2.66 3.437(15) 153.3 . O21W H21Z O22 0.85 2.06 2.893(13) 167.2 2_666 O22W H22Y O16 0.85 1.95 2.67(2) 142.3 . O22W H22Y O14 0.85 2.14 2.89(2) 147.5 . O22W H22Z O22 0.85 2.30 3.14(2) 171.6 2_666 O23W H23Y O14 0.85 2.16 2.97(3) 160.4 . O23W H23Z O22W 0.85 2.35 3.17(4) 161.1 2_666 O24W H24Y O21 0.85 1.98 2.813(15) 168.1 . O24W H24Z O31 0.85 1.95 2.798(16) 171.4 1_655 O25W H25Y O22 0.85 2.24 3.020(17) 153.0 . O25W H25Z O33 0.85 1.75 2.522(18) 149.6 . O26W H26Y O07W 0.85 2.15 3.004(18) 176.8 . O26W H26Z O15 0.85 1.99 2.84(2) 177.4 2_656 O27W H27Y O16 0.85 1.52 2.37(3) 173.5 . O27W H27Z O11W 0.85 2.35 3.20(3) 173.6 . O28W H28Y O22 0.85 1.80 2.633(17) 165.5 . O28W H28Z O33 0.85 2.42 3.254(18) 165.8 . _diffrn_measured_fraction_theta_max 0.943 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 5.553 _refine_diff_density_min -5.974 _refine_diff_density_rms 0.169 data_cmpnd02 _database_code_depnum_ccdc_archive 'CCDC 900632' #TrackingRef 'UWA_deposit_120910.cif' #data_120426a #data_CCDC 900632 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H19 O16 S4, C24 H20 P, C14 H27 N2, O8 H12 Gd, 12(H2 O)' _chemical_formula_sum 'C66 H106 Gd N2 O36 P S4' _chemical_formula_weight 1819.99 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' P P 0.1023 0.0942 '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' Gd Gd -0.1653 3.9035 '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' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.1613(4) _cell_length_b 14.2691(3) _cell_length_c 21.0932(6) _cell_angle_alpha 106.609(2) _cell_angle_beta 95.188(2) _cell_angle_gamma 101.065(2) _cell_volume 3960.40(18) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 17525 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 34.27 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1894 _exptl_absorpt_coefficient_mu 1.054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.93049 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire3 CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64495 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0669 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 34.35 _reflns_number_total 31145 _reflns_number_gt 21304 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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. Some components of the main structure residues and some solvent molecules are disordered, number of constraints and restraints was employed during refinement to keep their chemical integrity. ADP parameters of the non-disordered atoms were refined anisotropically, while disordered components were refined isotropically. ; _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^)+(0.0800P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31145 _refine_ls_number_parameters 966 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.1980 _refine_ls_R_factor_gt 0.1553 _refine_ls_wR_factor_ref 0.3542 _refine_ls_wR_factor_gt 0.3256 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _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 O10 O 0.5818(4) 0.5936(4) 0.9404(3) 0.0365(12) Uani 1 1 d . . . H10 H 0.5773 0.6521 0.9403 0.055 Uiso 1 1 calc R . . C11 C 0.5685(5) 0.5315(5) 0.8757(4) 0.0277(13) Uani 1 1 d . . . C12 C 0.6267(5) 0.5588(6) 0.8304(4) 0.0341(16) Uani 1 1 d . . . C13 C 0.6157(5) 0.4925(6) 0.7661(4) 0.0348(17) Uani 1 1 d . . . H13 H 0.6536 0.5103 0.7346 0.042 Uiso 1 1 calc R . . C14 C 0.5490(5) 0.3997(6) 0.7478(4) 0.0332(15) Uani 1 1 d . A . C15 C 0.4909(5) 0.3744(5) 0.7925(4) 0.0277(13) Uani 1 1 d . . . H15 H 0.4447 0.3119 0.7791 0.033 Uiso 1 1 calc R . . C16 C 0.4997(5) 0.4397(5) 0.8569(4) 0.0269(13) Uani 1 1 d . . . S1 S 0.5363(2) 0.3140(2) 0.66626(14) 0.0532(6) Uani 1 1 d . . . O11 O 0.4595(10) 0.2359(10) 0.6609(7) 0.047(3) Uiso 0.50 1 d P A 1 O12 O 0.495(2) 0.350(2) 0.6169(15) 0.124(9) Uiso 0.50 1 d P A 1 O13 O 0.6289(13) 0.2775(14) 0.6710(9) 0.068(4) Uiso 0.50 1 d P A 1 O14 O 0.5807(8) 0.3723(8) 0.6267(5) 0.032(2) Uiso 0.50 1 d P A 2 O15 O 0.5551(14) 0.2252(15) 0.6678(10) 0.074(5) Uiso 0.50 1 d P A 2 O16 O 0.4281(11) 0.2948(12) 0.6388(8) 0.056(3) Uiso 0.50 1 d P A 2 C10 C 0.6965(5) 0.6612(6) 0.8497(5) 0.0354(17) Uani 1 1 d . . . H10A H 0.7590 0.6535 0.8336 0.042 Uiso 1 1 calc R . . H10B H 0.7098 0.6903 0.8991 0.042 Uiso 1 1 calc R . . O20 O 0.5607(4) 0.7655(4) 0.9063(3) 0.0310(10) Uani 1 1 d . . . H20 H 0.5018 0.7689 0.9085 0.046 Uiso 1 1 calc R . . C21 C 0.5853(5) 0.7806(5) 0.8489(4) 0.0293(14) Uani 1 1 d . . . C22 C 0.5459(5) 0.8460(5) 0.8211(4) 0.0274(13) Uani 1 1 d . . . C23 C 0.5760(5) 0.8599(5) 0.7635(4) 0.0275(13) Uani 1 1 d . . . H23 H 0.5499 0.9037 0.7442 0.033 Uiso 1 1 calc R . . C24 C 0.6436(5) 0.8113(5) 0.7332(4) 0.0264(12) Uani 1 1 d . . . C25 C 0.6824(5) 0.7466(6) 0.7610(4) 0.0294(14) Uani 1 1 d . . . H25 H 0.7283 0.7126 0.7401 0.035 Uiso 1 1 calc R . . C26 C 0.6538(4) 0.7320(5) 0.8193(4) 0.0277(13) Uani 1 1 d . . . S2 S 0.68289(15) 0.83080(17) 0.66063(11) 0.0383(4) Uani 1 1 d . . . O21 O 0.7441(9) 0.7618(7) 0.6378(5) 0.093(4) Uani 1 1 d . . . O22 O 0.5982(6) 0.8108(12) 0.6133(5) 0.123(6) Uani 1 1 d . . . O23 O 0.7383(7) 0.9325(6) 0.6797(4) 0.071(3) Uani 1 1 d . . . C20 C 0.4704(6) 0.8971(5) 0.8536(4) 0.0317(14) Uani 1 1 d . . . H20U H 0.4877 0.9177 0.9029 0.038 Uiso 1 1 calc R . . H20V H 0.4697 0.9583 0.8404 0.038 Uiso 1 1 calc R . . O30 O 0.3875(4) 0.7706(4) 0.9272(3) 0.0302(10) Uani 1 1 d . . . C31 C 0.3336(5) 0.7667(5) 0.8714(3) 0.0256(12) Uani 1 1 d . . . C32 C 0.2387(5) 0.7026(5) 0.8502(4) 0.0277(13) Uani 1 1 d . . . C33 C 0.1859(5) 0.6980(6) 0.7904(4) 0.0346(16) Uani 1 1 d . . . H33 H 0.1230 0.6546 0.7755 0.042 Uiso 1 1 calc R . . C34 C 0.2242(6) 0.7565(7) 0.7516(4) 0.0382(17) Uani 1 1 d . . . C35 C 0.3152(6) 0.8209(6) 0.7735(4) 0.0348(15) Uani 1 1 d . . . H35 H 0.3400 0.8614 0.7473 0.042 Uiso 1 1 calc R . . C36 C 0.3706(5) 0.8277(5) 0.8325(4) 0.0261(12) Uani 1 1 d . . . S3 S 0.16171(18) 0.7522(3) 0.67437(13) 0.0667(9) Uani 1 1 d . . . O31 O 0.0671(6) 0.6839(11) 0.6652(5) 0.112(5) Uani 1 1 d . . . O32 O 0.1591(8) 0.8582(9) 0.6776(5) 0.085(3) Uani 1 1 d . . . O33 O 0.2214(6) 0.7098(9) 0.6249(4) 0.088(3) Uani 1 1 d . . . C30 C 0.1986(6) 0.6407(5) 0.8937(4) 0.0342(16) Uani 1 1 d . . . H30A H 0.1271 0.6331 0.8892 0.041 Uiso 1 1 calc R . . H30B H 0.2262 0.6779 0.9411 0.041 Uiso 1 1 calc R . . O40 O 0.3824(4) 0.5994(4) 0.9400(3) 0.0323(11) Uani 1 1 d . . . H40 H 0.3777 0.6534 0.9318 0.048 Uiso 1 1 calc R . . C41 C 0.3103(5) 0.5225(5) 0.8999(3) 0.0228(11) Uani 1 1 d . . . C42 C 0.3313(5) 0.4260(5) 0.8823(3) 0.0222(11) Uani 1 1 d . . . C43 C 0.2600(5) 0.3450(4) 0.8407(3) 0.0214(11) Uani 1 1 d . . . H43 H 0.2731 0.2799 0.8281 0.026 Uiso 1 1 calc R . . C44 C 0.1706(5) 0.3578(5) 0.8177(3) 0.0220(11) Uani 1 1 d . . . C45 C 0.1520(5) 0.4527(5) 0.8353(3) 0.0259(12) Uani 1 1 d . . . H45 H 0.0905 0.4610 0.8188 0.031 Uiso 1 1 calc R . . C46 C 0.2208(5) 0.5367(5) 0.8765(3) 0.0261(12) Uani 1 1 d . . . S4 S 0.08135(12) 0.25371(12) 0.76525(8) 0.0250(3) Uani 1 1 d . . . O41 O 0.1339(4) 0.1776(4) 0.7356(3) 0.0395(13) Uani 1 1 d . . . O42 O 0.0148(4) 0.2189(4) 0.8064(3) 0.0367(12) Uani 1 1 d . . . O43 O 0.0346(4) 0.2905(4) 0.7166(3) 0.0361(12) Uani 1 1 d . . . C40 C 0.4316(5) 0.4127(5) 0.9031(3) 0.0257(12) Uani 1 1 d . . . H40A H 0.4570 0.4562 0.9496 0.031 Uiso 1 1 calc R . . H40B H 0.4277 0.3421 0.9017 0.031 Uiso 1 1 calc R . . P1 P 0.18122(11) 0.06640(11) 0.92957(8) 0.0193(3) Uani 1 1 d . . . C111 C 0.2171(4) 0.0281(4) 1.0004(3) 0.0196(10) Uani 1 1 d . . . C112 C 0.1816(4) 0.0610(5) 1.0609(3) 0.0219(11) Uani 1 1 d . . . H112 H 0.1416 0.1083 1.0662 0.026 Uiso 1 1 calc R . . C113 C 0.2051(5) 0.0243(5) 1.1127(3) 0.0281(13) Uani 1 1 d . . . H113 H 0.1814 0.0466 1.1538 0.034 Uiso 1 1 calc R . . C114 C 0.2626(5) -0.0442(5) 1.1051(3) 0.0274(13) Uani 1 1 d . . . H114 H 0.2773 -0.0696 1.1409 0.033 Uiso 1 1 calc R . . C115 C 0.2997(5) -0.0771(5) 1.0459(3) 0.0263(12) Uani 1 1 d . . . H115 H 0.3398 -0.1241 1.0413 0.032 Uiso 1 1 calc R . . C116 C 0.2774(5) -0.0402(5) 0.9934(3) 0.0239(11) Uani 1 1 d . . . H116 H 0.3030 -0.0613 0.9529 0.029 Uiso 1 1 calc R . . C121 C 0.1299(4) 0.1744(4) 0.9549(3) 0.0204(10) Uani 1 1 d . . . C122 C 0.0304(4) 0.1606(5) 0.9600(3) 0.0231(11) Uani 1 1 d U . . H122 H -0.0088 0.0946 0.9497 0.028 Uiso 1 1 calc R . . C123 C -0.0108(6) 0.2424(5) 0.9799(4) 0.0323(14) Uani 1 1 d . . . H123 H -0.0780 0.2336 0.9837 0.039 Uiso 1 1 calc R . . C124 C 0.0485(6) 0.3385(5) 0.9942(4) 0.0324(15) Uani 1 1 d . . . H124 H 0.0205 0.3952 1.0075 0.039 Uiso 1 1 calc R . . C125 C 0.1461(6) 0.3532(5) 0.9895(4) 0.0323(15) Uani 1 1 d . . . H125 H 0.1848 0.4194 0.9996 0.039 Uiso 1 1 calc R . . C126 C 0.1874(5) 0.2715(5) 0.9701(3) 0.0247(12) Uani 1 1 d . . . H126 H 0.2549 0.2812 0.9670 0.030 Uiso 1 1 calc R . . C131 C 0.2878(5) 0.0935(5) 0.8915(3) 0.0220(11) Uani 1 1 d . . . C132 C 0.3748(5) 0.1441(5) 0.9342(3) 0.0242(11) Uani 1 1 d . . . H132 H 0.3773 0.1617 0.9813 0.029 Uiso 1 1 calc R . . C133 C 0.4585(5) 0.1687(5) 0.9066(4) 0.0305(14) Uani 1 1 d . . . H133 H 0.5183 0.2029 0.9353 0.037 Uiso 1 1 calc R . . C134 C 0.4552(6) 0.1436(6) 0.8377(4) 0.0332(15) Uani 1 1 d . . . H134 H 0.5123 0.1610 0.8193 0.040 Uiso 1 1 calc R . . C135 C 0.3678(5) 0.0928(6) 0.7959(4) 0.0299(14) Uani 1 1 d . . . H135 H 0.3660 0.0746 0.7487 0.036 Uiso 1 1 calc R . . C136 C 0.2827(5) 0.0681(5) 0.8220(3) 0.0285(13) Uani 1 1 d . . . H136 H 0.2227 0.0348 0.7932 0.034 Uiso 1 1 calc R . . C141 C 0.0883(5) -0.0331(5) 0.8717(3) 0.0250(12) Uani 1 1 d . . . C142 C 0.0663(5) -0.1274(5) 0.8797(4) 0.0263(12) Uani 1 1 d . . . H142 H 0.0997 -0.1399 0.9165 0.032 Uiso 1 1 calc R . . C143 C -0.0042(5) -0.2036(5) 0.8342(4) 0.0343(16) Uani 1 1 d . . . H143 H -0.0195 -0.2682 0.8398 0.041 Uiso 1 1 calc R . . C144 C -0.0525(5) -0.1851(6) 0.7802(4) 0.0342(16) Uani 1 1 d . . . H144 H -0.1000 -0.2377 0.7484 0.041 Uiso 1 1 calc R . . C145 C -0.0315(4) -0.0906(6) 0.7728(3) 0.0272(13) Uani 1 1 d . . . H145 H -0.0651 -0.0786 0.7359 0.033 Uiso 1 1 calc R . . C146 C 0.0379(5) -0.0129(5) 0.8185(3) 0.0270(12) Uani 1 1 d . . . H146 H 0.0510 0.0525 0.8140 0.032 Uiso 1 1 calc R . . C1 C 0.3653(14) 0.5440(13) 0.7333(8) 0.059(4) Uiso 0.645(9) 1 d PD B 1 H1A H 0.3014 0.5033 0.7338 0.089 Uiso 0.645(9) 1 calc PR B 1 H1B H 0.3701 0.6140 0.7596 0.089 Uiso 0.645(9) 1 calc PR B 1 H1C H 0.4165 0.5184 0.7527 0.089 Uiso 0.645(9) 1 calc PR B 1 N1 N 0.3769(10) 0.5386(8) 0.6657(7) 0.053(3) Uiso 0.645(9) 1 d PD B 1 C2 C 0.3063(16) 0.4835(13) 0.6140(10) 0.075(5) Uiso 0.645(9) 1 d PD B 1 H2 H 0.2451 0.4450 0.6168 0.089 Uiso 0.645(9) 1 calc PR B 1 N2 N 0.3370(13) 0.4930(12) 0.5610(9) 0.078(4) Uiso 0.645(9) 1 d PD B 1 C3 C 0.4310(17) 0.5564(15) 0.5767(13) 0.090(6) Uiso 0.645(9) 1 d PD B 1 H3 H 0.4701 0.5759 0.5464 0.108 Uiso 0.645(9) 1 calc PR B 1 C4 C 0.4533(15) 0.5829(14) 0.6423(11) 0.071(5) Uiso 0.645(9) 1 d PD B 1 H4 H 0.5124 0.6254 0.6685 0.085 Uiso 0.645(9) 1 calc PR B 1 C201 C 0.282(2) 0.4434(17) 0.4921(11) 0.089(6) Uiso 0.645(9) 1 d PD B 1 H20A H 0.2285 0.3879 0.4926 0.107 Uiso 0.645(9) 1 calc PR B 1 H20B H 0.3262 0.4142 0.4622 0.107 Uiso 0.645(9) 1 calc PR B 1 C1' C 0.398(2) 0.581(2) 0.7308(14) 0.059(4) Uiso 0.355(9) 1 d PD B 2 H1'A H 0.4550 0.6136 0.7152 0.089 Uiso 0.355(9) 1 calc PR B 2 H1'B H 0.4172 0.5332 0.7521 0.089 Uiso 0.355(9) 1 calc PR B 2 H1'C H 0.3747 0.6319 0.7632 0.089 Uiso 0.355(9) 1 calc PR B 2 N1' N 0.3230(16) 0.5287(14) 0.6750(11) 0.053(3) Uiso 0.355(9) 1 d PD B 2 C2' C 0.326(2) 0.523(2) 0.6102(13) 0.075(5) Uiso 0.355(9) 1 d PD B 2 H2' H 0.3813 0.5545 0.5955 0.089 Uiso 0.355(9) 1 calc PR B 2 N2' N 0.249(2) 0.471(2) 0.5705(12) 0.078(4) Uiso 0.355(9) 1 d PD B 2 C3' C 0.188(3) 0.440(2) 0.6139(18) 0.090(6) Uiso 0.355(9) 1 d PD B 2 H3' H 0.1239 0.3994 0.6001 0.108 Uiso 0.355(9) 1 calc PR B 2 C4' C 0.234(2) 0.475(2) 0.6761(18) 0.071(5) Uiso 0.355(9) 1 d PD B 2 H4' H 0.2085 0.4644 0.7144 0.085 Uiso 0.355(9) 1 calc PR B 2 C01' C 0.228(4) 0.4326(19) 0.4962(13) 0.089(6) Uiso 0.355(9) 1 d PD B 2 H01A H 0.1609 0.3909 0.4820 0.107 Uiso 0.355(9) 1 calc PR B 2 H01B H 0.2733 0.3893 0.4797 0.107 Uiso 0.355(9) 1 calc PR B 2 C202 C 0.2399(14) 0.5188(11) 0.4646(7) 0.091(5) Uani 1 1 d D . . H20Q H 0.2929 0.5771 0.4677 0.109 Uiso 0.645(9) 1 calc PR B 1 H20R H 0.1917 0.5437 0.4923 0.109 Uiso 0.645(9) 1 calc PR B 1 H20S H 0.3049 0.5581 0.4701 0.109 Uiso 0.355(9) 1 d PR B 2 H20T H 0.2001 0.5616 0.4865 0.109 Uiso 0.355(9) 1 d PR B 2 C203 C 0.1900(10) 0.4695(10) 0.3905(6) 0.070(3) Uani 1 1 d . B . H20C H 0.2339 0.4322 0.3651 0.084 Uiso 1 1 calc R . . H20D H 0.1296 0.4201 0.3891 0.084 Uiso 1 1 calc R . . C204 C 0.1658(10) 0.5387(9) 0.3578(6) 0.067(3) Uani 1 1 d . . . H20E H 0.2239 0.5935 0.3641 0.080 Uiso 1 1 calc R B . H20F H 0.1144 0.5690 0.3787 0.080 Uiso 1 1 calc R . . C205 C 0.1292(9) 0.4872(8) 0.2812(6) 0.064(3) Uani 1 1 d . B . H20G H 0.1667 0.4360 0.2640 0.077 Uiso 1 1 calc R . . H20H H 0.0599 0.4522 0.2747 0.077 Uiso 1 1 calc R . . C206 C 0.1393(7) 0.5609(8) 0.2404(5) 0.057(3) Uani 1 1 d . . . H20I H 0.0974 0.6086 0.2552 0.069 Uiso 1 1 calc R B . H20J H 0.2075 0.6002 0.2502 0.069 Uiso 1 1 calc R . . C207 C 0.1125(6) 0.5121(7) 0.1665(5) 0.047(2) Uani 1 1 d . B . H20K H 0.1521 0.4620 0.1518 0.056 Uiso 1 1 calc R . . H20L H 0.0432 0.4760 0.1563 0.056 Uiso 1 1 calc R . . C208 C 0.1276(9) 0.5836(8) 0.1289(6) 0.063(3) Uani 1 1 d . . . H20M H 0.0907 0.6357 0.1454 0.075 Uiso 1 1 calc R B . H20N H 0.1007 0.5480 0.0812 0.075 Uiso 1 1 calc R . . C209 C 0.2351(10) 0.6353(12) 0.1341(8) 0.083(4) Uani 1 1 d . B . H20O H 0.2555 0.6861 0.1789 0.099 Uiso 1 1 calc R . . H20P H 0.2742 0.5842 0.1317 0.099 Uiso 1 1 calc R . . C210 C 0.2582(12) 0.6812(16) 0.0876(9) 0.115(7) Uani 1 1 d . . . H21A H 0.3279 0.7128 0.0970 0.173 Uiso 1 1 calc R B . H21B H 0.2207 0.7327 0.0893 0.173 Uiso 1 1 calc R . . H21C H 0.2427 0.6314 0.0430 0.173 Uiso 1 1 calc R . . Gd1 Gd 0.79788(4) 0.10812(4) 0.53275(2) 0.0590(2) Uani 1 1 d . . . O01W O 0.7668(7) 0.1865(5) 0.6419(3) 0.063(2) Uani 1 1 d . . . H01Y H 0.7207 0.2166 0.6493 0.095 Uiso 1 1 d . . . H01Z H 0.7830 0.1696 0.6761 0.095 Uiso 1 1 d . . . O02W O 0.6640(5) 0.1849(7) 0.5227(3) 0.071(3) Uani 1 1 d . . . H02Y H 0.6408 0.2153 0.5564 0.106 Uiso 1 1 d . . . H02Z H 0.6273 0.1816 0.4875 0.106 Uiso 1 1 d . . . O03W O 0.8581(5) 0.2360(8) 0.4846(4) 0.076(3) Uani 1 1 d . . . H03Y H 0.8265 0.2411 0.4500 0.115 Uiso 1 1 d . . . H03Z H 0.9102 0.2819 0.4965 0.115 Uiso 1 1 d . . . O04W O 0.9559(6) 0.1998(5) 0.5889(3) 0.055(2) Uani 1 1 d . . . H04Y H 0.9806 0.2265 0.6300 0.083 Uiso 1 1 d . . . H04Z H 1.0019 0.1913 0.5662 0.083 Uiso 1 1 d . . . O05W O 0.8480(6) 0.0092(5) 0.5994(3) 0.064(2) Uani 1 1 d . . . H05Y H 0.8120 -0.0143 0.6240 0.095 Uiso 1 1 d . . . H05Z H 0.9063 0.0068 0.6113 0.095 Uiso 1 1 d . . . O06W O 0.6632(8) -0.0230(7) 0.5245(8) 0.121(5) Uani 1 1 d . . . H06Y H 0.6704 -0.0830 0.5145 0.181 Uiso 1 1 d . . . H06Z H 0.6212 -0.0196 0.4942 0.181 Uiso 1 1 d . . . O07W O 0.7276(9) 0.0501(12) 0.4147(4) 0.132(6) Uani 1 1 d . . . H07Y H 0.7607 0.0802 0.3918 0.198 Uiso 1 1 d . . . H07Z H 0.7241 -0.0126 0.3987 0.198 Uiso 1 1 d . . . O08W O 0.8945(6) 0.0053(6) 0.4748(3) 0.062(2) Uani 1 1 d . . . H08Y H 0.9157 0.0071 0.4386 0.093 Uiso 1 1 d . . . H08Z H 0.8943 -0.0521 0.4793 0.093 Uiso 1 1 d . . . O09W O 0.8160(5) 0.1368(5) 0.7528(3) 0.0488(16) Uani 1 1 d . . . H09Y H 0.8005 0.0744 0.7313 0.073 Uiso 1 1 d . . . H09Z H 0.8770 0.1533 0.7661 0.073 Uiso 1 1 d . . . O10W O 0.0379(6) -0.0010(5) 0.6425(3) 0.066(2) Uani 1 1 d . . . H10Y H 0.0650 0.0567 0.6697 0.099 Uiso 1 1 d . . . H10Z H 0.0693 -0.0432 0.6494 0.099 Uiso 1 1 d . . . O11W O 0.1029(8) 0.1819(6) 0.5167(4) 0.084(3) Uani 1 1 d . . . H11Y H 0.1553 0.2230 0.5385 0.127 Uiso 1 1 d . . . H11Z H 0.0944 0.1879 0.4778 0.127 Uiso 1 1 d . . . O12W O 0.0069(9) 0.4000(8) 0.5073(8) 0.121(5) Uani 1 1 d . . . H12Y H 0.0353 0.4069 0.5461 0.182 Uiso 1 1 d . . . H12Z H 0.0290 0.3574 0.4789 0.182 Uiso 1 1 d . . . O13W O 0.6084(16) 0.1107(16) 0.7337(11) 0.088(6) Uiso 0.50 1 d P C 1 H13Y H 0.6203 0.1616 0.7200 0.132 Uiso 0.50 1 d P D 1 H13Z H 0.5628 0.0661 0.7062 0.132 Uiso 0.50 1 d P E 1 O14W O 0.0986(13) 0.4462(14) 0.6483(9) 0.069(4) Uiso 0.50 1 d P F 1 H14Y H 0.0731 0.4075 0.6692 0.104 Uiso 0.50 1 d P G 1 H14Z H 0.1397 0.4193 0.6270 0.104 Uiso 0.50 1 d P H 1 O15W O 0.2782(8) 0.1518(9) 0.6554(6) 0.066(3) Uiso 0.75 1 d P I 1 H15Y H 0.3353 0.1892 0.6664 0.099 Uiso 0.75 1 d P J 1 H15Z H 0.2446 0.1724 0.6857 0.099 Uiso 0.75 1 d P K 1 O16W O 0.5268(12) 0.0072(12) 0.3579(8) 0.060(4) Uiso 0.50 1 d P L 1 H16Y H 0.5884 0.0271 0.3681 0.090 Uiso 0.50 1 d P M 1 H16Z H 0.5067 -0.0293 0.3817 0.090 Uiso 0.50 1 d P N 1 O17W O 0.5122(10) -0.1007(10) 0.4499(7) 0.048(3) Uiso 0.50 1 d P O 1 H17Y H 0.5217 -0.1425 0.4146 0.072 Uiso 0.50 1 d P P 1 H17Z H 0.4574 -0.1241 0.4595 0.072 Uiso 0.50 1 d P Q 1 O18W O 0.9306(11) 0.8017(12) 0.6073(7) 0.051(3) Uiso 0.50 1 d P R 1 H18Y H 0.8729 0.7873 0.6156 0.076 Uiso 0.50 1 d P S 1 H18Z H 0.9646 0.7677 0.6226 0.076 Uiso 0.50 1 d P T 1 O19W O 0.4039(19) 0.728(2) 0.5824(13) 0.097(7) Uiso 0.50 1 d P U 1 H19Y H 0.4592 0.7624 0.6044 0.146 Uiso 0.50 1 d P V 1 H19Z H 0.3605 0.7364 0.6075 0.146 Uiso 0.50 1 d P W 1 O20W O 0.2527(19) 0.2954(19) 0.5760(13) 0.106(7) Uiso 0.50 1 d P X 1 H20Y H 0.3127 0.3245 0.5833 0.158 Uiso 0.50 1 d P Y 1 H20Z H 0.2443 0.2565 0.5999 0.158 Uiso 0.50 1 d P Z 1 O21W O 0.3268(9) 0.2191(10) 0.5122(6) 0.043(3) Uiso 0.50 1 d P A 1 H21Y H 0.3674 0.2430 0.5483 0.064 Uiso 0.50 1 d P B 1 H21Z H 0.3584 0.2127 0.4794 0.064 Uiso 0.50 1 d P C 1 O22W O 0.4217(19) 0.3482(19) 0.5237(13) 0.105(7) Uiso 0.50 1 d P D 2 H22Y H 0.4489 0.3367 0.5574 0.158 Uiso 0.50 1 d P E 2 H22Z H 0.4185 0.2984 0.4892 0.158 Uiso 0.50 1 d P F 2 O23W O 0.553(3) 0.558(3) 0.5962(18) 0.069(4) Uiso 0.25 1 d P G 2 H23Y H 0.5646 0.5012 0.5946 0.104 Uiso 0.25 1 d P H 2 H23Z H 0.5636 0.5694 0.5597 0.104 Uiso 0.25 1 d P I 2 O24W O 0.9210(12) 0.7446(14) 0.5926(8) 0.060(4) Uiso 0.50 1 d P J 2 H24Y H 0.8687 0.7437 0.6095 0.090 Uiso 0.50 1 d P K 2 H24Z H 0.9604 0.7240 0.6154 0.090 Uiso 0.50 1 d P L 2 O25W O 0.3801(16) 0.7747(19) 0.5876(11) 0.077(5) Uiso 0.50 1 d P M 2 H25Y H 0.4372 0.7763 0.6050 0.116 Uiso 0.50 1 d P N 2 H25Z H 0.3401 0.7496 0.6094 0.116 Uiso 0.50 1 d P O 2 O26W O 0.5185(17) -0.0279(17) 0.4212(12) 0.094(6) Uiso 0.50 1 d P P 2 H26Y H 0.5788 -0.0102 0.4196 0.141 Uiso 0.50 1 d P Q 2 H26Z H 0.4982 -0.0881 0.3958 0.141 Uiso 0.50 1 d P R 2 O27W O 0.262(3) 0.256(3) 0.6514(18) 0.153(12) Uiso 0.50 1 d P S 2 H27Y H 0.3203 0.2684 0.6433 0.230 Uiso 0.50 1 d P T 2 H27Z H 0.2237 0.2353 0.6145 0.230 Uiso 0.50 1 d P U 2 O28W O 0.4210(16) 0.8427(17) 0.6047(11) 0.082(5) Uiso 0.50 1 d P V 3 H28Y H 0.4741 0.8240 0.6090 0.123 Uiso 0.50 1 d P W 3 H28Z H 0.3751 0.8004 0.6114 0.123 Uiso 0.50 1 d P X 3 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 O10 0.043(3) 0.026(2) 0.037(3) 0.016(2) -0.008(2) -0.003(2) C11 0.018(3) 0.030(3) 0.040(4) 0.020(3) -0.005(2) 0.008(2) C12 0.020(3) 0.039(4) 0.050(4) 0.027(3) 0.002(3) 0.002(3) C13 0.012(3) 0.053(5) 0.055(5) 0.036(4) 0.006(3) 0.016(3) C14 0.023(3) 0.041(4) 0.044(4) 0.018(3) 0.011(3) 0.018(3) C15 0.019(3) 0.032(3) 0.036(3) 0.015(3) 0.004(2) 0.009(2) C16 0.022(3) 0.029(3) 0.033(3) 0.017(3) -0.002(2) 0.003(2) S1 0.0616(15) 0.0595(15) 0.0521(13) 0.0195(11) 0.0363(12) 0.0299(12) C10 0.013(3) 0.040(4) 0.062(5) 0.034(4) -0.004(3) 0.005(2) O20 0.026(2) 0.040(3) 0.030(2) 0.017(2) 0.0035(19) 0.006(2) C21 0.033(3) 0.020(3) 0.030(3) 0.009(2) 0.005(3) -0.008(2) C22 0.025(3) 0.026(3) 0.032(3) 0.014(3) 0.005(2) 0.001(2) C23 0.025(3) 0.025(3) 0.035(3) 0.016(3) 0.005(3) 0.003(2) C24 0.019(3) 0.035(3) 0.032(3) 0.019(3) 0.006(2) 0.008(2) C25 0.013(2) 0.037(4) 0.044(4) 0.022(3) 0.006(2) 0.003(2) C26 0.012(2) 0.036(3) 0.043(4) 0.026(3) -0.001(2) 0.006(2) S2 0.0329(9) 0.0498(11) 0.0406(10) 0.0272(9) 0.0141(8) 0.0052(8) O21 0.150(10) 0.081(6) 0.102(7) 0.060(6) 0.097(7) 0.069(7) O22 0.037(4) 0.280(17) 0.069(6) 0.108(9) 0.005(4) -0.001(7) O23 0.096(6) 0.051(4) 0.072(5) 0.028(4) 0.049(5) -0.002(4) C20 0.035(4) 0.019(3) 0.044(4) 0.013(3) 0.013(3) 0.005(2) O30 0.035(3) 0.023(2) 0.031(2) 0.0068(18) 0.014(2) 0.0034(19) C31 0.031(3) 0.018(3) 0.030(3) 0.005(2) 0.016(3) 0.009(2) C32 0.023(3) 0.020(3) 0.045(4) 0.011(3) 0.014(3) 0.012(2) C33 0.023(3) 0.034(4) 0.046(4) 0.005(3) 0.012(3) 0.011(3) C34 0.026(3) 0.049(5) 0.038(4) 0.008(3) 0.010(3) 0.011(3) C35 0.028(3) 0.042(4) 0.040(4) 0.018(3) 0.017(3) 0.011(3) C36 0.025(3) 0.022(3) 0.036(3) 0.012(2) 0.010(3) 0.010(2) S3 0.0313(11) 0.127(3) 0.0365(11) 0.0164(14) 0.0054(9) 0.0179(14) O31 0.031(4) 0.209(13) 0.061(6) 0.021(7) -0.006(4) -0.016(6) O32 0.090(7) 0.134(9) 0.068(6) 0.058(6) 0.023(5) 0.065(7) O33 0.043(4) 0.161(10) 0.037(4) -0.002(5) 0.006(3) 0.015(5) C30 0.033(4) 0.022(3) 0.050(4) 0.010(3) 0.024(3) 0.006(3) O40 0.035(3) 0.020(2) 0.035(3) 0.0018(19) 0.006(2) 0.0026(19) C41 0.024(3) 0.023(3) 0.020(2) 0.006(2) 0.005(2) 0.001(2) C42 0.025(3) 0.024(3) 0.018(2) 0.009(2) 0.002(2) 0.001(2) C43 0.027(3) 0.017(2) 0.020(2) 0.0065(19) 0.002(2) 0.004(2) C44 0.025(3) 0.020(3) 0.020(2) 0.004(2) 0.006(2) 0.007(2) C45 0.023(3) 0.024(3) 0.031(3) 0.009(2) 0.009(2) 0.005(2) C46 0.026(3) 0.022(3) 0.031(3) 0.008(2) 0.013(2) 0.005(2) S4 0.0226(7) 0.0264(7) 0.0221(6) 0.0023(5) 0.0019(5) 0.0052(5) O41 0.029(3) 0.032(3) 0.043(3) -0.010(2) -0.003(2) 0.011(2) O42 0.038(3) 0.032(3) 0.032(3) 0.005(2) 0.009(2) -0.005(2) O43 0.032(3) 0.044(3) 0.032(3) 0.013(2) -0.004(2) 0.011(2) C40 0.029(3) 0.022(3) 0.024(3) 0.010(2) -0.004(2) -0.001(2) P1 0.0198(7) 0.0177(6) 0.0206(6) 0.0046(5) 0.0022(5) 0.0073(5) C111 0.018(2) 0.021(2) 0.020(2) 0.006(2) 0.0008(19) 0.0055(19) C112 0.020(3) 0.021(3) 0.026(3) 0.005(2) 0.007(2) 0.009(2) C113 0.029(3) 0.028(3) 0.024(3) 0.005(2) 0.008(2) 0.001(2) C114 0.031(3) 0.027(3) 0.024(3) 0.010(2) 0.002(2) 0.002(2) C115 0.032(3) 0.025(3) 0.029(3) 0.012(2) 0.005(2) 0.016(2) C116 0.025(3) 0.023(3) 0.026(3) 0.006(2) 0.006(2) 0.013(2) C121 0.019(2) 0.020(2) 0.024(3) 0.006(2) 0.004(2) 0.0098(19) C122 0.016(2) 0.024(2) 0.032(3) 0.009(2) -0.0017(19) 0.0132(19) C123 0.030(3) 0.028(3) 0.037(4) 0.004(3) 0.006(3) 0.011(3) C124 0.035(4) 0.025(3) 0.041(4) 0.006(3) 0.009(3) 0.019(3) C125 0.046(4) 0.020(3) 0.029(3) 0.005(2) 0.006(3) 0.006(3) C126 0.023(3) 0.025(3) 0.025(3) 0.006(2) 0.005(2) 0.005(2) C131 0.021(3) 0.023(3) 0.025(3) 0.009(2) 0.005(2) 0.008(2) C132 0.023(3) 0.023(3) 0.030(3) 0.010(2) 0.005(2) 0.009(2) C133 0.028(3) 0.021(3) 0.045(4) 0.013(3) 0.008(3) 0.007(2) C134 0.039(4) 0.028(3) 0.042(4) 0.018(3) 0.020(3) 0.014(3) C135 0.035(4) 0.037(4) 0.029(3) 0.015(3) 0.010(3) 0.023(3) C136 0.032(3) 0.031(3) 0.025(3) 0.007(2) 0.006(2) 0.012(3) C141 0.028(3) 0.021(3) 0.022(3) 0.001(2) 0.007(2) 0.003(2) C142 0.024(3) 0.022(3) 0.031(3) 0.007(2) 0.001(2) 0.007(2) C143 0.025(3) 0.023(3) 0.048(4) 0.002(3) 0.007(3) 0.004(2) C144 0.023(3) 0.033(4) 0.037(4) -0.002(3) 0.006(3) 0.002(3) C145 0.012(2) 0.047(4) 0.022(3) 0.007(3) -0.002(2) 0.011(2) C146 0.027(3) 0.029(3) 0.026(3) 0.009(2) 0.003(2) 0.007(2) C202 0.143(15) 0.066(8) 0.052(7) 0.002(6) -0.021(8) 0.036(9) C203 0.064(7) 0.068(8) 0.058(7) -0.005(6) -0.004(6) 0.012(6) C204 0.073(8) 0.060(7) 0.050(6) 0.007(5) -0.002(5) -0.006(6) C205 0.065(7) 0.045(6) 0.070(7) 0.000(5) 0.019(6) 0.005(5) C206 0.032(4) 0.057(6) 0.056(6) -0.026(5) -0.007(4) 0.021(4) C207 0.030(4) 0.044(5) 0.055(5) -0.002(4) -0.004(4) 0.011(3) C208 0.068(7) 0.044(5) 0.057(6) -0.008(4) 0.031(5) -0.005(5) C209 0.070(8) 0.097(11) 0.075(9) 0.034(8) 0.020(7) -0.010(7) C210 0.079(11) 0.164(19) 0.089(12) 0.051(12) 0.023(9) -0.025(11) Gd1 0.0681(3) 0.0592(3) 0.02215(17) -0.00215(17) 0.01377(18) -0.0312(2) O01W 0.112(7) 0.039(3) 0.028(3) 0.002(3) 0.015(4) 0.004(4) O02W 0.043(4) 0.120(7) 0.030(3) 0.019(4) 0.005(3) -0.020(4) O03W 0.038(4) 0.138(8) 0.062(5) 0.064(5) 0.006(3) -0.011(4) O04W 0.069(5) 0.052(4) 0.025(3) 0.006(3) 0.003(3) -0.022(3) O05W 0.092(6) 0.045(4) 0.040(3) 0.003(3) 0.040(4) -0.014(4) O06W 0.078(7) 0.050(5) 0.195(14) 0.003(7) 0.028(8) -0.030(5) O07W 0.096(8) 0.203(14) 0.034(4) -0.032(6) -0.008(5) -0.003(8) O08W 0.078(5) 0.059(4) 0.027(3) -0.001(3) 0.024(3) -0.021(4) O09W 0.038(3) 0.062(4) 0.036(3) 0.008(3) 0.008(2) -0.005(3) O10W 0.094(6) 0.043(4) 0.038(3) -0.006(3) 0.035(4) -0.021(4) O11W 0.122(8) 0.045(4) 0.061(5) -0.006(4) 0.045(5) -0.019(5) O12W 0.098(8) 0.076(7) 0.174(13) 0.013(7) 0.084(9) -0.005(6) _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 O10 C11 1.371(9) . ? O10 H10 0.8500 . ? C11 C16 1.402(9) . ? C11 C12 1.406(10) . ? C12 C13 1.389(13) . ? C12 C10 1.520(10) . ? C13 C14 1.400(11) . ? C13 H13 0.9500 . ? C14 C15 1.385(10) . ? C14 S1 1.772(9) . ? C15 C16 1.388(10) . ? C15 H15 0.9500 . ? C16 C40 1.507(10) . ? S1 O15 1.353(19) . ? S1 O11 1.370(14) . ? S1 O12 1.42(3) . ? S1 O14 1.441(11) . ? S1 O13 1.506(18) . ? S1 O16 1.531(16) . ? O12 H22Y 1.3047 . ? C10 C26 1.527(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O20 C21 1.354(8) . ? O20 H20 0.8500 . ? C21 C26 1.390(10) . ? C21 C22 1.405(10) . ? C22 C23 1.377(9) . ? C22 C20 1.514(10) . ? C23 C24 1.385(10) . ? C23 H23 0.9500 . ? C24 C25 1.393(10) . ? C24 S2 1.753(7) . ? C25 C26 1.388(10) . ? C25 H25 0.9500 . ? S2 O22 1.416(9) . ? S2 O23 1.434(8) . ? S2 O21 1.444(9) . ? C20 C36 1.508(10) . ? C20 H20U 0.9900 . ? C20 H20V 0.9900 . ? O30 C31 1.326(9) . ? C31 C36 1.419(9) . ? C31 C32 1.424(10) . ? C32 C33 1.385(12) . ? C32 C30 1.519(10) . ? C33 C34 1.398(12) . ? C33 H33 0.9500 . ? C34 C35 1.383(11) . ? C34 S3 1.762(9) . ? C35 C36 1.379(11) . ? C35 H35 0.9500 . ? S3 O31 1.458(10) . ? S3 O33 1.471(9) . ? S3 O32 1.502(11) . ? C30 C46 1.526(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O40 C41 1.358(8) . ? O40 H40 0.8500 . ? C41 C46 1.391(10) . ? C41 C42 1.417(9) . ? C42 C43 1.391(8) . ? C42 C40 1.511(9) . ? C43 C44 1.379(9) . ? C43 H43 0.9500 . ? C44 C45 1.382(9) . ? C44 S4 1.765(6) . ? C45 C46 1.393(9) . ? C45 H45 0.9500 . ? S4 O43 1.445(6) . ? S4 O42 1.450(6) . ? S4 O41 1.460(6) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? P1 C121 1.795(6) . ? P1 C111 1.797(6) . ? P1 C141 1.800(7) . ? P1 C131 1.801(6) . ? C111 C116 1.401(8) . ? C111 C112 1.401(8) . ? C112 C113 1.382(10) . ? C112 H112 0.9500 . ? C113 C114 1.372(10) . ? C113 H113 0.9500 . ? C114 C115 1.392(10) . ? C114 H114 0.9500 . ? C115 C116 1.391(9) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.397(9) . ? C121 C122 1.403(8) . ? C122 C123 1.381(9) . ? C122 H122 0.9500 . ? C123 C124 1.396(11) . ? C123 H123 0.9500 . ? C124 C125 1.375(11) . ? C124 H124 0.9500 . ? C125 C126 1.380(10) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C131 C132 1.392(9) . ? C131 C136 1.397(9) . ? C132 C133 1.395(9) . ? C132 H132 0.9500 . ? C133 C134 1.387(11) . ? C133 H133 0.9500 . ? C134 C135 1.388(12) . ? C134 H134 0.9500 . ? C135 C136 1.397(10) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C141 C142 1.385(9) . ? C141 C146 1.402(10) . ? C142 C143 1.383(10) . ? C142 H142 0.9500 . ? C143 C144 1.390(12) . ? C143 H143 0.9500 . ? C144 C145 1.381(11) . ? C144 H144 0.9500 . ? C145 C146 1.387(9) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? C1 N1 1.431(17) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N1 C2 1.35(2) . ? N1 C4 1.35(2) . ? C2 N2 1.27(2) . ? C2 H2 0.9500 . ? N2 C3 1.41(3) . ? N2 C201 1.49(2) . ? C3 C4 1.32(3) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C201 C202 1.55(2) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C1' N1' 1.430(19) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? N1' C2' 1.35(2) . ? N1' C4' 1.35(2) . ? C2' N2' 1.27(2) . ? C2' H2' 0.9500 . ? N2' C3' 1.41(3) . ? N2' C01' 1.48(3) . ? C3' C4' 1.32(3) . ? C3' H3' 0.9500 . ? C4' H4' 0.9500 . ? C01' C202 1.55(2) . ? C01' H01A 0.9900 . ? C01' H01B 0.9900 . ? C202 C203 1.554(17) . ? C202 H20Q 0.9900 . ? C202 H20R 0.9900 . ? C202 H20S 0.9600 . ? C202 H20T 0.9600 . ? C203 C204 1.431(19) . ? C203 H20C 0.9900 . ? C203 H20D 0.9900 . ? C204 C205 1.562(16) . ? C204 H20E 0.9900 . ? C204 H20F 0.9900 . ? C205 C206 1.533(18) . ? C205 H20G 0.9900 . ? C205 H20H 0.9900 . ? C206 C207 1.492(13) . ? C206 H20I 0.9900 . ? C206 H20J 0.9900 . ? C207 C208 1.459(16) . ? C207 H20K 0.9900 . ? C207 H20L 0.9900 . ? C208 C209 1.538(17) . ? C208 H20M 0.9900 . ? C208 H20N 0.9900 . ? C209 C210 1.36(2) . ? C209 H20O 0.9900 . ? C209 H20P 0.9900 . ? C210 H21A 0.9800 . ? C210 H21B 0.9800 . ? C210 H21C 0.9800 . ? Gd1 O06W 2.357(9) . ? Gd1 O08W 2.360(8) . ? Gd1 O04W 2.374(7) . ? Gd1 O01W 2.376(7) . ? Gd1 O02W 2.387(10) . ? Gd1 O03W 2.389(8) . ? Gd1 O05W 2.411(9) . ? Gd1 O07W 2.435(9) . ? O01W H01Y 0.8500 . ? O01W H01Z 0.8500 . ? O02W H02Y 0.8500 . ? O02W H02Z 0.8500 . ? O03W H03Y 0.8500 . ? O03W H03Z 0.8500 . ? O04W H04Y 0.8501 . ? O04W H04Z 0.8500 . ? O05W H05Y 0.8500 . ? O05W H05Z 0.8500 . ? O06W H06Y 0.8500 . ? O06W H06Z 0.8500 . ? O07W H07Y 0.8501 . ? O07W H07Z 0.8499 . ? O08W H08Y 0.8499 . ? O08W H08Z 0.8500 . ? O09W H09Y 0.8500 . ? O09W H09Z 0.8500 . ? O10W H10Y 0.8500 . ? O10W H10Z 0.8499 . ? O11W H11Y 0.8500 . ? O11W H11Z 0.8500 . ? O12W H12Y 0.8500 . ? O12W H12Z 0.8500 . ? O13W H13Y 0.8500 . ? O13W H13Z 0.8500 . ? O14W H14Y 0.8500 . ? O14W H14Z 0.8501 . ? O15W H15Y 0.8500 . ? O15W H15Z 0.8501 . ? O16W H16Y 0.8500 . ? O16W H16Z 0.8501 . ? O17W H17Y 0.8500 . ? O17W H17Z 0.8499 . ? O18W H18Y 0.8500 . ? O18W H18Z 0.8499 . ? O19W H19Y 0.8500 . ? O19W H19Z 0.8500 . ? O20W H20Y 0.8500 . ? O20W H20Z 0.8500 . ? O21W H21Y 0.8500 . ? O21W H21Z 0.8499 . ? O22W H22Y 0.8500 . ? O22W H22Z 0.8500 . ? O23W H23Y 0.8501 . ? O23W H23Z 0.8501 . ? O24W H24Y 0.8499 . ? O24W H24Z 0.8500 . ? O25W H25Y 0.8500 . ? O25W H25Z 0.8501 . ? O26W H26Y 0.8500 . ? O26W H26Z 0.8500 . ? O27W H27Y 0.8501 . ? O27W H27Z 0.8500 . ? O28W H28Y 0.8500 . ? O28W H28Z 0.8499 . ? 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 C11 O10 H10 109.5 . . ? O10 C11 C16 119.1(6) . . ? O10 C11 C12 119.6(6) . . ? C16 C11 C12 121.2(7) . . ? C13 C12 C11 118.9(7) . . ? C13 C12 C10 120.1(7) . . ? C11 C12 C10 121.0(8) . . ? C12 C13 C14 120.1(7) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C15 C14 C13 120.5(8) . . ? C15 C14 S1 119.3(6) . . ? C13 C14 S1 120.2(6) . . ? C14 C15 C16 120.6(7) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C11 118.8(7) . . ? C15 C16 C40 119.3(6) . . ? C11 C16 C40 121.8(7) . . ? O15 S1 O11 61.5(10) . . ? O15 S1 O12 135.6(15) . . ? O11 S1 O12 97.9(14) . . ? O15 S1 O14 124.2(9) . . ? O11 S1 O14 140.5(8) . . ? O12 S1 O14 48.5(12) . . ? O15 S1 O13 46.8(10) . . ? O11 S1 O13 108.3(9) . . ? O12 S1 O13 129.8(14) . . ? O14 S1 O13 87.2(8) . . ? O15 S1 O16 107.6(10) . . ? O11 S1 O16 48.6(8) . . ? O12 S1 O16 53.1(13) . . ? O14 S1 O16 101.5(7) . . ? O13 S1 O16 150.3(9) . . ? O15 S1 C14 111.9(9) . . ? O11 S1 C14 106.8(6) . . ? O12 S1 C14 111.7(12) . . ? O14 S1 C14 105.5(5) . . ? O13 S1 C14 100.8(7) . . ? O16 S1 C14 104.0(6) . . ? S1 O12 H22Y 151.8 . . ? C12 C10 C26 110.8(6) . . ? C12 C10 H10A 109.5 . . ? C26 C10 H10A 109.5 . . ? C12 C10 H10B 109.5 . . ? C26 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? C21 O20 H20 109.5 . . ? O20 C21 C26 117.6(7) . . ? O20 C21 C22 121.5(7) . . ? C26 C21 C22 120.8(6) . . ? C23 C22 C21 118.5(7) . . ? C23 C22 C20 121.5(6) . . ? C21 C22 C20 120.0(6) . . ? C22 C23 C24 121.3(6) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 119.9(6) . . ? C23 C24 S2 121.1(5) . . ? C25 C24 S2 119.0(5) . . ? C26 C25 C24 119.8(7) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C21 119.6(6) . . ? C25 C26 C10 119.7(7) . . ? C21 C26 C10 120.7(7) . . ? O22 S2 O23 113.8(8) . . ? O22 S2 O21 111.5(8) . . ? O23 S2 O21 110.4(6) . . ? O22 S2 C24 106.8(4) . . ? O23 S2 C24 106.6(4) . . ? O21 S2 C24 107.4(4) . . ? C36 C20 C22 110.8(6) . . ? C36 C20 H20U 109.5 . . ? C22 C20 H20U 109.5 . . ? C36 C20 H20V 109.5 . . ? C22 C20 H20V 109.5 . . ? H20U C20 H20V 108.1 . . ? O30 C31 C36 119.6(6) . . ? O30 C31 C32 120.7(6) . . ? C36 C31 C32 119.7(7) . . ? C33 C32 C31 119.0(7) . . ? C33 C32 C30 122.0(7) . . ? C31 C32 C30 119.0(7) . . ? C32 C33 C34 120.7(7) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C35 C34 C33 119.9(8) . . ? C35 C34 S3 117.2(7) . . ? C33 C34 S3 122.9(6) . . ? C36 C35 C34 121.4(7) . . ? C36 C35 H35 119.3 . . ? C34 C35 H35 119.3 . . ? C35 C36 C31 119.1(7) . . ? C35 C36 C20 119.6(6) . . ? C31 C36 C20 121.3(7) . . ? O31 S3 O33 111.2(7) . . ? O31 S3 O32 115.5(7) . . ? O33 S3 O32 111.6(7) . . ? O31 S3 C34 106.0(6) . . ? O33 S3 C34 104.2(5) . . ? O32 S3 C34 107.4(5) . . ? C32 C30 C46 114.0(6) . . ? C32 C30 H30A 108.7 . . ? C46 C30 H30A 108.7 . . ? C32 C30 H30B 108.7 . . ? C46 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? C41 O40 H40 109.5 . . ? O40 C41 C46 122.4(6) . . ? O40 C41 C42 116.4(6) . . ? C46 C41 C42 121.2(6) . . ? C43 C42 C41 118.4(6) . . ? C43 C42 C40 120.7(6) . . ? C41 C42 C40 120.7(5) . . ? C44 C43 C42 121.0(6) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 119.5(6) . . ? C43 C44 S4 120.1(5) . . ? C45 C44 S4 120.4(5) . . ? C44 C45 C46 122.0(7) . . ? C44 C45 H45 119.0 . . ? C46 C45 H45 119.0 . . ? C41 C46 C45 117.9(6) . . ? C41 C46 C30 121.5(6) . . ? C45 C46 C30 120.6(7) . . ? O43 S4 O42 112.7(4) . . ? O43 S4 O41 113.1(4) . . ? O42 S4 O41 111.1(4) . . ? O43 S4 C44 105.4(3) . . ? O42 S4 C44 108.1(3) . . ? O41 S4 C44 105.9(3) . . ? C16 C40 C42 110.1(5) . . ? C16 C40 H40A 109.6 . . ? C42 C40 H40A 109.6 . . ? C16 C40 H40B 109.6 . . ? C42 C40 H40B 109.6 . . ? H40A C40 H40B 108.2 . . ? C121 P1 C111 110.7(3) . . ? C121 P1 C141 107.2(3) . . ? C111 P1 C141 109.3(3) . . ? C121 P1 C131 110.9(3) . . ? C111 P1 C131 107.7(3) . . ? C141 P1 C131 111.1(3) . . ? C116 C111 C112 119.9(6) . . ? C116 C111 P1 118.8(5) . . ? C112 C111 P1 121.2(5) . . ? C113 C112 C111 119.5(6) . . ? C113 C112 H112 120.2 . . ? C111 C112 H112 120.2 . . ? C114 C113 C112 120.4(6) . . ? C114 C113 H113 119.8 . . ? C112 C113 H113 119.8 . . ? C113 C114 C115 121.1(6) . . ? C113 C114 H114 119.5 . . ? C115 C114 H114 119.5 . . ? C116 C115 C114 119.3(6) . . ? C116 C115 H115 120.4 . . ? C114 C115 H115 120.4 . . ? C115 C116 C111 119.8(6) . . ? C115 C116 H116 120.1 . . ? C111 C116 H116 120.1 . . ? C126 C121 C122 119.8(6) . . ? C126 C121 P1 121.1(5) . . ? C122 C121 P1 119.1(5) . . ? C123 C122 C121 120.2(6) . . ? C123 C122 H122 119.9 . . ? C121 C122 H122 119.9 . . ? C122 C123 C124 118.6(7) . . ? C122 C123 H123 120.7 . . ? C124 C123 H123 120.7 . . ? C125 C124 C123 121.8(6) . . ? C125 C124 H124 119.1 . . ? C123 C124 H124 119.1 . . ? C124 C125 C126 119.7(7) . . ? C124 C125 H125 120.2 . . ? C126 C125 H125 120.2 . . ? C125 C126 C121 119.9(6) . . ? C125 C126 H126 120.1 . . ? C121 C126 H126 120.1 . . ? C132 C131 C136 121.2(6) . . ? C132 C131 P1 117.3(5) . . ? C136 C131 P1 121.4(5) . . ? C131 C132 C133 119.0(6) . . ? C131 C132 H132 120.5 . . ? C133 C132 H132 120.5 . . ? C134 C133 C132 120.7(7) . . ? C134 C133 H133 119.7 . . ? C132 C133 H133 119.7 . . ? C133 C134 C135 119.6(7) . . ? C133 C134 H134 120.2 . . ? C135 C134 H134 120.2 . . ? C134 C135 C136 121.0(7) . . ? C134 C135 H135 119.5 . . ? C136 C135 H135 119.5 . . ? C135 C136 C131 118.4(7) . . ? C135 C136 H136 120.8 . . ? C131 C136 H136 120.8 . . ? C142 C141 C146 120.6(6) . . ? C142 C141 P1 120.7(5) . . ? C146 C141 P1 118.7(5) . . ? C143 C142 C141 120.1(7) . . ? C143 C142 H142 120.0 . . ? C141 C142 H142 120.0 . . ? C142 C143 C144 119.8(7) . . ? C142 C143 H143 120.1 . . ? C144 C143 H143 120.1 . . ? C145 C144 C143 120.1(7) . . ? C145 C144 H144 120.0 . . ? C143 C144 H144 120.0 . . ? C144 C145 C146 120.9(6) . . ? C144 C145 H145 119.5 . . ? C146 C145 H145 119.5 . . ? C145 C146 C141 118.5(6) . . ? C145 C146 H146 120.7 . . ? C141 C146 H146 120.7 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 N1 C4 109.5(16) . . ? C2 N1 C1 121.4(16) . . ? C4 N1 C1 129.1(16) . . ? N2 C2 N1 107.1(18) . . ? N2 C2 H2 126.4 . . ? N1 C2 H2 126.4 . . ? C2 N2 C3 110.2(19) . . ? C2 N2 C201 125(2) . . ? C3 N2 C201 125(2) . . ? C4 C3 N2 106(2) . . ? C4 C3 H3 127.1 . . ? N2 C3 H3 127.1 . . ? C3 C4 N1 107(2) . . ? C3 C4 H4 126.3 . . ? N1 C4 H4 126.3 . . ? N2 C201 C202 111.3(15) . . ? N2 C201 H20A 109.4 . . ? C202 C201 H20A 109.4 . . ? N2 C201 H20B 109.4 . . ? C202 C201 H20B 109.4 . . ? H20A C201 H20B 108.0 . . ? N1' C1' H1'A 109.5 . . ? N1' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? N1' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C2' N1' C4' 106(3) . . ? C2' N1' C1' 127(3) . . ? C4' N1' C1' 127(3) . . ? N2' C2' N1' 114(3) . . ? N2' C2' H2' 122.8 . . ? N1' C2' H2' 122.8 . . ? C2' N2' C3' 103(3) . . ? C2' N2' C01' 131(3) . . ? C3' N2' C01' 125(3) . . ? C4' C3' N2' 110(3) . . ? C4' C3' H3' 124.8 . . ? N2' C3' H3' 124.8 . . ? C3' C4' N1' 107(3) . . ? C3' C4' H4' 126.6 . . ? N1' C4' H4' 126.6 . . ? N2' C01' C202 112.0(17) . . ? N2' C01' H01A 109.2 . . ? C202 C01' H01A 109.2 . . ? N2' C01' H01B 109.2 . . ? C202 C01' H01B 109.2 . . ? H01A C01' H01B 107.9 . . ? C01' C202 C203 105.5(16) . . ? C201 C202 C203 111.5(13) . . ? C201 C202 H20Q 109.3 . . ? C203 C202 H20Q 109.3 . . ? C201 C202 H20R 109.3 . . ? C203 C202 H20R 109.3 . . ? H20Q C202 H20R 108.0 . . ? C01' C202 H20S 115.8 . . ? C203 C202 H20S 114.4 . . ? H20R C202 H20S 121.6 . . ? C01' C202 H20T 104.7 . . ? C201 C202 H20T 125.7 . . ? C203 C202 H20T 106.8 . . ? H20S C202 H20T 108.8 . . ? C204 C203 C202 114.5(11) . . ? C204 C203 H20C 108.6 . . ? C202 C203 H20C 108.6 . . ? C204 C203 H20D 108.6 . . ? C202 C203 H20D 108.6 . . ? H20C C203 H20D 107.6 . . ? C203 C204 C205 112.2(11) . . ? C203 C204 H20E 109.2 . . ? C205 C204 H20E 109.2 . . ? C203 C204 H20F 109.2 . . ? C205 C204 H20F 109.2 . . ? H20E C204 H20F 107.9 . . ? C206 C205 C204 113.5(9) . . ? C206 C205 H20G 108.9 . . ? C204 C205 H20G 108.9 . . ? C206 C205 H20H 108.9 . . ? C204 C205 H20H 108.9 . . ? H20G C205 H20H 107.7 . . ? C207 C206 C205 114.2(9) . . ? C207 C206 H20I 108.7 . . ? C205 C206 H20I 108.7 . . ? C207 C206 H20J 108.7 . . ? C205 C206 H20J 108.7 . . ? H20I C206 H20J 107.6 . . ? C208 C207 C206 112.9(9) . . ? C208 C207 H20K 109.0 . . ? C206 C207 H20K 109.0 . . ? C208 C207 H20L 109.0 . . ? C206 C207 H20L 109.0 . . ? H20K C207 H20L 107.8 . . ? C207 C208 C209 113.7(12) . . ? C207 C208 H20M 108.8 . . ? C209 C208 H20M 108.8 . . ? C207 C208 H20N 108.8 . . ? C209 C208 H20N 108.8 . . ? H20M C208 H20N 107.7 . . ? C210 C209 C208 117.2(14) . . ? C210 C209 H20O 108.0 . . ? C208 C209 H20O 108.0 . . ? C210 C209 H20P 108.0 . . ? C208 C209 H20P 108.0 . . ? H20O C209 H20P 107.2 . . ? C209 C210 H21A 109.5 . . ? C209 C210 H21B 109.5 . . ? H21A C210 H21B 109.5 . . ? C209 C210 H21C 109.5 . . ? H21A C210 H21C 109.5 . . ? H21B C210 H21C 109.5 . . ? O06W Gd1 O08W 96.3(3) . . ? O06W Gd1 O04W 147.2(4) . . ? O08W Gd1 O04W 79.3(3) . . ? O06W Gd1 O01W 87.2(4) . . ? O08W Gd1 O01W 142.6(3) . . ? O04W Gd1 O01W 77.9(3) . . ? O06W Gd1 O02W 77.7(4) . . ? O08W Gd1 O02W 145.7(3) . . ? O04W Gd1 O02W 123.2(3) . . ? O01W Gd1 O02W 71.4(3) . . ? O06W Gd1 O03W 143.1(4) . . ? O08W Gd1 O03W 90.8(3) . . ? O04W Gd1 O03W 69.7(2) . . ? O01W Gd1 O03W 108.4(3) . . ? O02W Gd1 O03W 76.3(3) . . ? O06W Gd1 O05W 72.4(4) . . ? O08W Gd1 O05W 70.6(2) . . ? O04W Gd1 O05W 75.6(3) . . ? O01W Gd1 O05W 75.2(3) . . ? O02W Gd1 O05W 135.8(2) . . ? O03W Gd1 O05W 143.1(3) . . ? O06W Gd1 O07W 75.8(5) . . ? O08W Gd1 O07W 72.8(4) . . ? O04W Gd1 O07W 131.5(3) . . ? O01W Gd1 O07W 143.1(4) . . ? O02W Gd1 O07W 73.0(4) . . ? O03W Gd1 O07W 71.9(4) . . ? O05W Gd1 O07W 127.6(4) . . ? Gd1 O01W H01Y 123.5 . . ? Gd1 O01W H01Z 124.0 . . ? H01Y O01W H01Z 108.4 . . ? Gd1 O02W H02Y 122.6 . . ? Gd1 O02W H02Z 128.9 . . ? H02Y O02W H02Z 108.2 . . ? Gd1 O03W H03Y 121.3 . . ? Gd1 O03W H03Z 130.3 . . ? H03Y O03W H03Z 108.4 . . ? Gd1 O04W H04Y 133.5 . . ? Gd1 O04W H04Z 115.5 . . ? H04Y O04W H04Z 108.4 . . ? Gd1 O05W H05Y 123.2 . . ? Gd1 O05W H05Z 126.1 . . ? H05Y O05W H05Z 108.4 . . ? Gd1 O06W H06Y 119.1 . . ? Gd1 O06W H06Z 104.5 . . ? H06Y O06W H06Z 108.2 . . ? Gd1 O07W H07Y 112.5 . . ? Gd1 O07W H07Z 109.7 . . ? H07Y O07W H07Z 108.5 . . ? Gd1 O08W H08Y 126.7 . . ? Gd1 O08W H08Z 121.1 . . ? H08Y O08W H08Z 108.6 . . ? H09Y O09W H09Z 108.2 . . ? H10Y O10W H10Z 108.7 . . ? H11Y O11W H11Z 108.5 . . ? H12Y O12W H12Z 108.2 . . ? H13Y O13W H13Z 108.9 . . ? H14Y O14W H14Z 107.8 . . ? H15Y O15W H15Z 108.5 . . ? H16Y O16W H16Z 108.5 . . ? H17Y O17W H17Z 108.4 . . ? H18Y O18W H18Z 108.9 . . ? H19Y O19W H19Z 109.4 . . ? H20Y O20W H20Z 108.3 . . ? H21Y O21W H21Z 108.3 . . ? H22Y O22W H22Z 108.4 . . ? H23Y O23W H23Z 108.4 . . ? H24Y O24W H24Z 108.9 . . ? H26Y O26W H26Z 107.6 . . ? H27Y O27W H27Z 108.3 . . ? H28Y O28W H28Z 109.3 . . ? 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 O10 C11 C12 C13 176.7(6) . . . . ? C16 C11 C12 C13 -0.6(10) . . . . ? O10 C11 C12 C10 -6.7(10) . . . . ? C16 C11 C12 C10 176.0(6) . . . . ? C11 C12 C13 C14 -1.2(10) . . . . ? C10 C12 C13 C14 -177.9(6) . . . . ? C12 C13 C14 C15 2.4(10) . . . . ? C12 C13 C14 S1 -178.9(5) . . . . ? C13 C14 C15 C16 -1.7(10) . . . . ? S1 C14 C15 C16 179.6(5) . . . . ? C14 C15 C16 C11 -0.1(10) . . . . ? C14 C15 C16 C40 176.6(6) . . . . ? O10 C11 C16 C15 -176.0(6) . . . . ? C12 C11 C16 C15 1.3(10) . . . . ? O10 C11 C16 C40 7.4(9) . . . . ? C12 C11 C16 C40 -175.3(6) . . . . ? C15 C14 S1 O15 -60.3(11) . . . . ? C13 C14 S1 O15 121.0(11) . . . . ? C15 C14 S1 O11 5.1(9) . . . . ? C13 C14 S1 O11 -173.6(8) . . . . ? C15 C14 S1 O12 111.0(15) . . . . ? C13 C14 S1 O12 -67.7(15) . . . . ? C15 C14 S1 O14 162.0(7) . . . . ? C13 C14 S1 O14 -16.7(8) . . . . ? C15 C14 S1 O13 -107.9(9) . . . . ? C13 C14 S1 O13 73.4(9) . . . . ? C15 C14 S1 O16 55.6(9) . . . . ? C13 C14 S1 O16 -123.2(8) . . . . ? C13 C12 C10 C26 75.1(9) . . . . ? C11 C12 C10 C26 -101.5(8) . . . . ? O20 C21 C22 C23 178.3(6) . . . . ? C26 C21 C22 C23 0.7(10) . . . . ? O20 C21 C22 C20 -3.2(10) . . . . ? C26 C21 C22 C20 179.2(6) . . . . ? C21 C22 C23 C24 -0.1(10) . . . . ? C20 C22 C23 C24 -178.6(7) . . . . ? C22 C23 C24 C25 0.1(11) . . . . ? C22 C23 C24 S2 -179.0(6) . . . . ? C23 C24 C25 C26 -0.6(11) . . . . ? S2 C24 C25 C26 178.5(6) . . . . ? C24 C25 C26 C21 1.2(10) . . . . ? C24 C25 C26 C10 -179.9(7) . . . . ? O20 C21 C26 C25 -179.0(6) . . . . ? C22 C21 C26 C25 -1.2(10) . . . . ? O20 C21 C26 C10 2.2(10) . . . . ? C22 C21 C26 C10 179.9(6) . . . . ? C12 C10 C26 C25 -98.9(8) . . . . ? C12 C10 C26 C21 80.0(9) . . . . ? C23 C24 S2 O22 -54.1(10) . . . . ? C25 C24 S2 O22 126.8(9) . . . . ? C23 C24 S2 O23 67.9(8) . . . . ? C25 C24 S2 O23 -111.3(7) . . . . ? C23 C24 S2 O21 -173.8(8) . . . . ? C25 C24 S2 O21 7.0(9) . . . . ? C23 C22 C20 C36 96.9(8) . . . . ? C21 C22 C20 C36 -81.6(8) . . . . ? O30 C31 C32 C33 -177.8(6) . . . . ? C36 C31 C32 C33 2.6(9) . . . . ? O30 C31 C32 C30 1.9(9) . . . . ? C36 C31 C32 C30 -177.7(6) . . . . ? C31 C32 C33 C34 -1.0(10) . . . . ? C30 C32 C33 C34 179.3(7) . . . . ? C32 C33 C34 C35 -0.9(12) . . . . ? C32 C33 C34 S3 178.7(6) . . . . ? C33 C34 C35 C36 1.3(12) . . . . ? S3 C34 C35 C36 -178.4(6) . . . . ? C34 C35 C36 C31 0.3(11) . . . . ? C34 C35 C36 C20 178.6(7) . . . . ? O30 C31 C36 C35 178.1(6) . . . . ? C32 C31 C36 C35 -2.3(9) . . . . ? O30 C31 C36 C20 -0.1(9) . . . . ? C32 C31 C36 C20 179.5(6) . . . . ? C22 C20 C36 C35 -84.9(8) . . . . ? C22 C20 C36 C31 93.2(8) . . . . ? C35 C34 S3 O31 -176.8(8) . . . . ? C33 C34 S3 O31 3.5(10) . . . . ? C35 C34 S3 O33 65.7(9) . . . . ? C33 C34 S3 O33 -114.0(8) . . . . ? C35 C34 S3 O32 -52.8(8) . . . . ? C33 C34 S3 O32 127.5(8) . . . . ? C33 C32 C30 C46 88.7(9) . . . . ? C31 C32 C30 C46 -90.9(8) . . . . ? O40 C41 C42 C43 -179.3(5) . . . . ? C46 C41 C42 C43 -0.1(9) . . . . ? O40 C41 C42 C40 -4.5(8) . . . . ? C46 C41 C42 C40 174.8(6) . . . . ? C41 C42 C43 C44 -0.5(9) . . . . ? C40 C42 C43 C44 -175.4(6) . . . . ? C42 C43 C44 C45 0.9(9) . . . . ? C42 C43 C44 S4 -179.8(5) . . . . ? C43 C44 C45 C46 -0.6(10) . . . . ? S4 C44 C45 C46 -179.9(5) . . . . ? O40 C41 C46 C45 179.6(6) . . . . ? C42 C41 C46 C45 0.4(9) . . . . ? O40 C41 C46 C30 0.9(10) . . . . ? C42 C41 C46 C30 -178.3(6) . . . . ? C44 C45 C46 C41 0.0(10) . . . . ? C44 C45 C46 C30 178.6(6) . . . . ? C32 C30 C46 C41 81.4(9) . . . . ? C32 C30 C46 C45 -97.2(8) . . . . ? C43 C44 S4 O43 -141.4(5) . . . . ? C45 C44 S4 O43 37.8(6) . . . . ? C43 C44 S4 O42 97.8(6) . . . . ? C45 C44 S4 O42 -82.9(6) . . . . ? C43 C44 S4 O41 -21.3(6) . . . . ? C45 C44 S4 O41 158.0(6) . . . . ? C15 C16 C40 C42 -73.9(8) . . . . ? C11 C16 C40 C42 102.7(7) . . . . ? C43 C42 C40 C16 95.0(7) . . . . ? C41 C42 C40 C16 -79.8(7) . . . . ? C121 P1 C111 C116 -166.2(5) . . . . ? C141 P1 C111 C116 76.0(6) . . . . ? C131 P1 C111 C116 -44.8(6) . . . . ? C121 P1 C111 C112 17.3(6) . . . . ? C141 P1 C111 C112 -100.5(5) . . . . ? C131 P1 C111 C112 138.7(5) . . . . ? C116 C111 C112 C113 -1.1(9) . . . . ? P1 C111 C112 C113 175.3(5) . . . . ? C111 C112 C113 C114 -0.2(10) . . . . ? C112 C113 C114 C115 1.0(10) . . . . ? C113 C114 C115 C116 -0.5(11) . . . . ? C114 C115 C116 C111 -0.9(10) . . . . ? C112 C111 C116 C115 1.7(10) . . . . ? P1 C111 C116 C115 -174.9(5) . . . . ? C111 P1 C121 C126 93.5(6) . . . . ? C141 P1 C121 C126 -147.4(5) . . . . ? C131 P1 C121 C126 -26.0(6) . . . . ? C111 P1 C121 C122 -86.0(6) . . . . ? C141 P1 C121 C122 33.2(6) . . . . ? C131 P1 C121 C122 154.6(5) . . . . ? C126 C121 C122 C123 0.0(10) . . . . ? P1 C121 C122 C123 179.5(6) . . . . ? C121 C122 C123 C124 0.4(11) . . . . ? C122 C123 C124 C125 -0.5(12) . . . . ? C123 C124 C125 C126 0.1(12) . . . . ? C124 C125 C126 C121 0.4(11) . . . . ? C122 C121 C126 C125 -0.5(10) . . . . ? P1 C121 C126 C125 -179.9(5) . . . . ? C121 P1 C131 C132 80.7(5) . . . . ? C111 P1 C131 C132 -40.6(6) . . . . ? C141 P1 C131 C132 -160.2(5) . . . . ? C121 P1 C131 C136 -97.0(6) . . . . ? C111 P1 C131 C136 141.7(5) . . . . ? C141 P1 C131 C136 22.1(6) . . . . ? C136 C131 C132 C133 -0.8(10) . . . . ? P1 C131 C132 C133 -178.5(5) . . . . ? C131 C132 C133 C134 0.4(10) . . . . ? C132 C133 C134 C135 -0.6(10) . . . . ? C133 C134 C135 C136 1.2(11) . . . . ? C134 C135 C136 C131 -1.6(10) . . . . ? C132 C131 C136 C135 1.4(10) . . . . ? P1 C131 C136 C135 179.0(5) . . . . ? C121 P1 C141 C142 -130.4(6) . . . . ? C111 P1 C141 C142 -10.3(6) . . . . ? C131 P1 C141 C142 108.3(6) . . . . ? C121 P1 C141 C146 49.1(6) . . . . ? C111 P1 C141 C146 169.1(5) . . . . ? C131 P1 C141 C146 -72.2(6) . . . . ? C146 C141 C142 C143 1.6(10) . . . . ? P1 C141 C142 C143 -179.0(5) . . . . ? C141 C142 C143 C144 0.3(11) . . . . ? C142 C143 C144 C145 -1.3(11) . . . . ? C143 C144 C145 C146 0.3(10) . . . . ? C144 C145 C146 C141 1.6(10) . . . . ? C142 C141 C146 C145 -2.6(10) . . . . ? P1 C141 C146 C145 178.0(5) . . . . ? C4 N1 C2 N2 0.0(4) . . . . ? C1 N1 C2 N2 -179.9(3) . . . . ? N1 C2 N2 C3 -0.2(5) . . . . ? N1 C2 N2 C201 179.1(15) . . . . ? C2 N2 C3 C4 0.3(7) . . . . ? C201 N2 C3 C4 -179.0(16) . . . . ? N2 C3 C4 N1 -0.3(6) . . . . ? C2 N1 C4 C3 0.2(5) . . . . ? C1 N1 C4 C3 -179.9(3) . . . . ? C2 N2 C201 C202 104.7(19) . . . . ? C3 N2 C201 C202 -76(2) . . . . ? C4' N1' C2' N2' -0.2(4) . . . . ? C1' N1' C2' N2' 179.9(3) . . . . ? N1' C2' N2' C3' 0.2(5) . . . . ? N1' C2' N2' C01' -168(3) . . . . ? C2' N2' C3' C4' -0.1(7) . . . . ? C01' N2' C3' C4' 169(3) . . . . ? N2' C3' C4' N1' 0.0(7) . . . . ? C2' N1' C4' C3' 0.1(5) . . . . ? C1' N1' C4' C3' -180.0(3) . . . . ? C2' N2' C01' C202 -63(4) . . . . ? C3' N2' C01' C202 131(3) . . . . ? N2' C01' C202 C201 89(4) . . . . ? N2' C01' C202 C203 -165(3) . . . . ? N2 C201 C202 C01' -102(3) . . . . ? N2 C201 C202 C203 175.3(17) . . . . ? C01' C202 C203 C204 162(2) . . . . ? C201 C202 C203 C204 -168.6(17) . . . . ? C202 C203 C204 C205 172.1(12) . . . . ? C203 C204 C205 C206 -158.2(11) . . . . ? C204 C205 C206 C207 175.1(9) . . . . ? C205 C206 C207 C208 -177.1(9) . . . . ? C206 C207 C208 C209 65.7(12) . . . . ? C207 C208 C209 C210 162.8(16) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H10 O20 0.85 1.99 2.806(7) 160.2 . O20 H20 O30 0.85 1.70 2.542(7) 168.8 . O40 H40 O30 0.85 1.68 2.522(7) 168.9 . O01W H01Y O13 0.85 1.72 2.57(2) 175.3 . O01W H01Y O15 0.85 2.43 3.22(2) 153.9 . O01W H01Z O09W 0.85 1.85 2.703(10) 177.6 . O02W H02Y O13 0.85 2.36 3.155(19) 156.1 . O02W H02Z O25W 0.85 1.86 2.60(2) 144.6 2_666 O02W H02Z O28W 0.85 1.91 2.73(2) 161.0 2_666 O02W H02Z O19W 0.85 2.28 3.00(3) 142.6 2_666 O03W H03Y O33 0.85 2.02 2.844(13) 164.0 2_666 O03W H03Z O12W 0.85 1.90 2.726(13) 163.9 1_655 O04W H04Y O43 0.85 1.81 2.661(8) 176.7 1_655 O04W H04Z O11W 0.85 1.85 2.696(12) 176.1 1_655 O05W H05Y O23 0.85 1.86 2.714(9) 177.2 1_545 O05W H05Z O10W 0.85 1.95 2.804(14) 177.0 1_655 O06W H06Y O21W 0.85 1.87 2.718(17) 174.0 2_656 O06W H06Z O17W 0.85 1.74 2.400(18) 132.6 . O06W H06Z O26W 0.85 1.98 2.83(3) 173.7 . O07W H07Y O32 0.85 2.20 3.050(17) 173.3 2_666 O07W H07Z O15W 0.85 1.98 2.818(19) 168.3 2_656 O08W H08Y O10W 0.85 1.87 2.722(8) 175.8 2_656 O08W H08Z O11W 0.85 1.89 2.735(13) 175.8 2_656 O09W H09Y O23 0.85 1.99 2.825(11) 168.9 1_545 O09W H09Z O42 0.85 1.99 2.826(8) 168.4 1_655 O10W H10Y O41 0.85 1.90 2.742(8) 173.3 . O10W H10Z O32 0.85 2.23 3.079(13) 174.0 1_545 O11W H11Y O20W 0.85 1.54 2.39(3) 177.7 . O11W H11Y O21W 0.85 2.55 3.128(17) 126.4 . O11W H11Y O27W 0.85 2.57 3.24(4) 135.9 . O11W H11Z O18W 0.85 1.85 2.699(18) 177.2 2_666 O11W H11Z O24W 0.85 2.01 2.81(2) 158.3 2_666 O12W H12Y O14W 0.85 2.13 2.97(2) 170.7 . O12W H12Z O24W 0.85 2.06 2.91(2) 177.7 2_666 O12W H12Z O18W 0.85 2.67 3.506(19) 169.0 2_666 O13W H13Y O13 0.85 2.18 3.02(3) 169.8 . O13W H13Z O16W 0.85 1.70 2.54(3) 168.6 2_656 O14W H14Y O43 0.85 2.19 3.020(19) 166.7 . O14W H14Z O20W 0.85 2.67 3.50(3) 164.1 . O15W H15Y O11 0.85 1.78 2.595(18) 158.7 . O15W H15Z O41 0.85 1.97 2.780(13) 159.8 . O16W H16Y O07W 0.85 2.04 2.86(2) 161.1 . O16W H16Z O17W 0.85 1.99 2.80(2) 158.7 . O17W H17Y O11 0.85 1.84 2.69(2) 178.3 2_656 O17W H17Z O02W 0.85 1.89 2.740(15) 176.0 2_656 O18W H18Y O21 0.85 1.92 2.766(18) 176.9 . O18W H18Z O31 0.85 2.32 3.17(2) 175.9 1_655 O19W H19Y O22 0.85 1.93 2.72(3) 153.0 . O19W H19Z O33 0.85 2.02 2.80(3) 152.2 . O20W H20Y O12 0.85 2.54 3.35(4) 157.8 . O20W H20Z O15W 0.85 2.24 3.05(3) 158.7 . O21W H21Y O12 0.85 2.22 3.01(3) 154.6 . O21W H21Y O11 0.85 2.64 3.428(19) 154.4 . O21W H21Z O22 0.85 2.06 2.890(16) 166.1 2_666 O22W H22Y O16 0.85 2.00 2.74(3) 145.6 . O22W H22Y O14 0.85 2.14 2.88(3) 144.8 . O22W H22Z O22 0.85 2.24 3.07(3) 167.8 2_666 O23W H23Y O14 0.85 2.18 2.99(4) 159.3 . O23W H23Z O22W 0.85 2.38 3.20(4) 160.8 2_666 O24W H24Y O21 0.85 1.95 2.789(19) 167.7 . O24W H24Z O31 0.85 2.03 2.87(2) 173.1 1_655 O25W H25Y O22 0.85 2.22 3.00(2) 153.7 . O25W H25Z O33 0.85 1.76 2.54(2) 152.2 . O26W H26Y O07W 0.85 2.14 2.99(3) 173.5 . O26W H26Z O15 0.85 1.99 2.84(3) 175.9 2_656 O27W H27Y O16 0.85 1.52 2.36(4) 172.3 . O27W H27Z O11W 0.85 2.39 3.24(4) 174.4 . O28W H28Y O22 0.85 1.80 2.63(2) 166.4 . O28W H28Z O33 0.85 2.39 3.22(2) 165.4 . _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 7.797 _refine_diff_density_min -8.583 _refine_diff_density_rms 0.195 data_cmpnd03 _database_code_depnum_ccdc_archive 'CCDC 900633' #TrackingRef 'UWA_deposit_120910.cif' #data_120504b #data_CCDC 900633 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H19 O16 S4, C25 H22 O P, C14 H27 N2, H12 O8 Y, 8(H2 O)' _chemical_formula_sum 'C67 H100 N2 O33 P S4 Y' _chemical_formula_weight 1709.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -0.2670 2.0244 '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' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0694(4) _cell_length_b 14.3067(5) _cell_length_c 20.9333(7) _cell_angle_alpha 105.880(3) _cell_angle_beta 95.132(2) _cell_angle_gamma 101.529(2) _cell_volume 3924.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 12863 _cell_measurement_theta_min 3.24 _cell_measurement_theta_max 67.17 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1796 _exptl_absorpt_coefficient_mu 2.983 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7356 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54940 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0357 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 67.28 _reflns_number_total 13972 _reflns_number_gt 10640 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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. Some components of the main structure residues and some solvent molecules are disordered, number of constraints and restraints was employed during refinement to keep their chemical integrity. ADP parameters of the non-disordered atoms were refined anisotropically, while disordered components were refined isotropically. ; _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^)+(0.0800P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13972 _refine_ls_number_parameters 891 _refine_ls_number_restraints 122 _refine_ls_R_factor_all 0.1768 _refine_ls_R_factor_gt 0.1510 _refine_ls_wR_factor_ref 0.3466 _refine_ls_wR_factor_gt 0.3304 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.017 _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 O10 O 0.5800(6) 0.5855(5) 0.9348(4) 0.079(2) Uani 1 1 d D . . H10 H 0.5247 0.5959 0.9440 0.119 Uiso 1 1 calc R . . C11 C 0.5688(7) 0.5248(7) 0.8710(5) 0.061(2) Uani 1 1 d D . . C12 C 0.6259(8) 0.5507(8) 0.8254(5) 0.066(3) Uani 1 1 d . . . C13 C 0.6158(8) 0.4877(9) 0.7617(6) 0.079(3) Uani 1 1 d . . . H13 H 0.6582 0.5064 0.7321 0.094 Uiso 1 1 calc R . . C14 C 0.5482(8) 0.3998(9) 0.7391(5) 0.093(4) Uani 1 1 d D A . C15 C 0.4921(9) 0.3704(9) 0.7862(7) 0.081(3) Uani 1 1 d . . . H15 H 0.4474 0.3068 0.7726 0.098 Uiso 1 1 calc R . . C16 C 0.5004(8) 0.4314(7) 0.8511(6) 0.066(3) Uani 1 1 d . . . S1 S 0.5328(3) 0.3205(4) 0.6554(2) 0.147(2) Uani 1 1 d D . . O11 O 0.6249(10) 0.3102(17) 0.6408(9) 0.137(3) Uiso 0.387(11) 1 d PD A 1 O12 O 0.4713(16) 0.2288(10) 0.6561(9) 0.137(3) Uiso 0.387(11) 1 d PD A 1 O13 O 0.4850(17) 0.3660(15) 0.6146(7) 0.137(3) Uiso 0.387(11) 1 d PD A 1 O14 O 0.5911(11) 0.2530(10) 0.6579(7) 0.137(3) Uiso 0.613(11) 1 d PD A 2 O15 O 0.4332(8) 0.2782(12) 0.6354(7) 0.137(3) Uiso 0.613(11) 1 d PD A 2 O16 O 0.5702(12) 0.3853(11) 0.6176(7) 0.137(3) Uiso 0.613(11) 1 d PD A 2 C10 C 0.6976(7) 0.6534(8) 0.8452(6) 0.069(3) Uani 1 1 d . . . H10A H 0.7117 0.6806 0.8948 0.083 Uiso 1 1 calc R . . H10B H 0.7602 0.6460 0.8285 0.083 Uiso 1 1 calc R . . O20 O 0.5640(5) 0.7579(5) 0.9052(3) 0.0634(17) Uani 1 1 d D . . H20 H 0.5039 0.7584 0.9066 0.095 Uiso 1 1 calc R . . C21 C 0.5887(7) 0.7742(6) 0.8478(4) 0.055(2) Uani 1 1 d D . . C22 C 0.5488(7) 0.8391(7) 0.8206(5) 0.060(2) Uani 1 1 d . . . C23 C 0.5768(7) 0.8540(7) 0.7623(6) 0.066(3) Uani 1 1 d . . . H23 H 0.5504 0.8983 0.7433 0.079 Uiso 1 1 calc R . . C24 C 0.6437(7) 0.8048(7) 0.7309(5) 0.070(3) Uani 1 1 d D B . C25 C 0.6824(7) 0.7418(8) 0.7582(5) 0.065(3) Uani 1 1 d . . . H25 H 0.7280 0.7085 0.7364 0.078 Uiso 1 1 calc R . . C26 C 0.6564(7) 0.7260(7) 0.8166(5) 0.057(2) Uani 1 1 d . . . S2 S 0.6806(3) 0.8268(3) 0.65723(18) 0.0971(10) Uani 1 1 d D . . O21 O 0.6215(15) 0.8869(17) 0.6382(10) 0.118(3) Uiso 0.301(9) 1 d PD B 2 O22 O 0.7787(9) 0.8753(17) 0.6702(8) 0.118(3) Uiso 0.301(9) 1 d PD B 2 O23 O 0.6617(18) 0.7345(10) 0.6075(7) 0.118(3) Uiso 0.301(9) 1 d PD B 2 O24 O 0.7526(8) 0.7711(9) 0.6398(6) 0.118(3) Uiso 0.699(9) 1 d PD B 1 O25 O 0.6006(8) 0.7944(10) 0.6073(5) 0.118(3) Uiso 0.699(9) 1 d PD B 1 O26 O 0.7244(9) 0.9288(7) 0.6733(6) 0.118(3) Uiso 0.699(9) 1 d PD B 1 C20 C 0.4721(8) 0.8890(7) 0.8543(6) 0.070(3) Uani 1 1 d . . . H20C H 0.4902 0.9079 0.9037 0.084 Uiso 1 1 calc R . . H20D H 0.4718 0.9509 0.8418 0.084 Uiso 1 1 calc R . . O30 O 0.3888(5) 0.7644(5) 0.9289(4) 0.0680(18) Uani 1 1 d . . . H30 H 0.3825 0.7058 0.9326 0.102 Uiso 0.50 1 calc PR C 1 C31 C 0.3345(7) 0.7604(6) 0.8734(5) 0.059(2) Uani 1 1 d . . . C32 C 0.2412(8) 0.6978(7) 0.8525(5) 0.062(3) Uani 1 1 d . . . C33 C 0.1875(8) 0.6924(8) 0.7933(6) 0.072(3) Uani 1 1 d . . . H33 H 0.1243 0.6484 0.7787 0.086 Uiso 1 1 calc R . . C34 C 0.2259(9) 0.7519(9) 0.7542(6) 0.075(3) Uani 1 1 d . . . C35 C 0.3157(8) 0.8139(8) 0.7754(6) 0.070(3) Uani 1 1 d . . . H35 H 0.3411 0.8540 0.7486 0.083 Uiso 1 1 calc R . . C36 C 0.3711(7) 0.8209(6) 0.8339(5) 0.059(2) Uani 1 1 d . . . S3 S 0.1610(3) 0.7478(5) 0.67558(18) 0.1211(16) Uani 1 1 d . . . O31 O 0.0729(10) 0.6808(14) 0.6650(5) 0.189(7) Uani 1 1 d . . . O32 O 0.1549(10) 0.8549(12) 0.6774(6) 0.146(5) Uani 1 1 d . . . O33 O 0.2197(9) 0.7142(10) 0.6254(5) 0.136(4) Uani 1 1 d . . . C30 C 0.1997(8) 0.6327(8) 0.8960(6) 0.071(3) Uani 1 1 d . . . H30A H 0.1277 0.6247 0.8916 0.086 Uiso 1 1 calc R . . H30B H 0.2275 0.6678 0.9437 0.086 Uiso 1 1 calc R . . O40 O 0.3837(6) 0.5894(5) 0.9387(4) 0.0740(19) Uani 1 1 d . . . H40 H 0.3791 0.6439 0.9313 0.111 Uiso 0.50 1 calc PR D 2 C41 C 0.3136(8) 0.5160(8) 0.8992(5) 0.062(2) Uani 1 1 d . . . C42 C 0.3334(9) 0.4176(7) 0.8788(5) 0.067(3) Uani 1 1 d . . . C43 C 0.2609(8) 0.3405(8) 0.8369(5) 0.067(3) Uani 1 1 d . . . H43 H 0.2739 0.2759 0.8222 0.080 Uiso 1 1 calc R . . C44 C 0.1731(8) 0.3527(7) 0.8162(5) 0.065(3) Uani 1 1 d . . . C45 C 0.1511(8) 0.4479(8) 0.8353(5) 0.067(3) Uani 1 1 d . . . H45 H 0.0887 0.4565 0.8200 0.080 Uiso 1 1 calc R . . C46 C 0.2223(9) 0.5281(7) 0.8767(5) 0.070(3) Uani 1 1 d . . . S4 S 0.0813(2) 0.2510(2) 0.76343(15) 0.0742(7) Uani 1 1 d . . . O41 O 0.1322(6) 0.1757(6) 0.7318(4) 0.091(2) Uani 1 1 d . . . O42 O 0.0145(6) 0.2149(6) 0.8046(5) 0.092(2) Uani 1 1 d . . . O43 O 0.0351(6) 0.2881(6) 0.7157(4) 0.091(2) Uani 1 1 d . . . C40 C 0.4327(9) 0.4041(8) 0.8978(6) 0.076(3) Uani 1 1 d . . . H40A H 0.4283 0.3336 0.8964 0.091 Uiso 1 1 calc R . . H40B H 0.4594 0.4467 0.9444 0.091 Uiso 1 1 calc R . . P1 P 0.18359(16) 0.06584(15) 0.93042(11) 0.0453(5) Uani 1 1 d . . . O114 O 0.2820(9) -0.0904(9) 1.1520(8) 0.111(4) Uiso 0.50 1 d PD E 1 C117 C 0.227(3) -0.087(3) 1.2150(17) 0.144(9) Uiso 0.50 1 d PD E 1 H11A H 0.2563 -0.1227 1.2427 0.217 Uiso 0.50 1 calc PR E 1 H11B H 0.1577 -0.1194 1.1999 0.217 Uiso 0.50 1 calc PR E 1 H11C H 0.2344 -0.0175 1.2416 0.217 Uiso 0.50 1 calc PR E 1 O134 O 0.5445(12) 0.1579(9) 0.8186(7) 0.111(4) Uiso 0.50 1 d PD F 2 C137 C 0.559(3) 0.122(3) 0.7429(15) 0.144(9) Uiso 0.50 1 d PD F 2 H13A H 0.6274 0.1478 0.7388 0.217 Uiso 0.50 1 calc PR F 2 H13B H 0.5154 0.1461 0.7156 0.217 Uiso 0.50 1 calc PR F 2 H13C H 0.5436 0.0484 0.7272 0.217 Uiso 0.50 1 calc PR F 2 C111 C 0.2180(5) 0.0265(5) 1.0017(4) 0.0457(18) Uani 1 1 d D E . C112 C 0.1834(5) 0.0578(5) 1.0620(4) 0.0469(19) Uani 1 1 d D . . H112 H 0.1449 0.1062 1.0681 0.056 Uiso 1 1 calc R . . C113 C 0.2053(5) 0.0179(6) 1.1136(4) 0.054(2) Uani 1 1 d D E . H113 H 0.1817 0.0390 1.1550 0.064 Uiso 1 1 calc R . . C114 C 0.2610(6) -0.0518(6) 1.1046(5) 0.057(2) Uani 1 1 d D . . H114 H 0.2759 -0.0789 1.1399 0.068 Uiso 0.50 1 calc PR E 2 C115 C 0.2952(6) -0.0827(6) 1.0445(5) 0.060(2) Uani 1 1 d D E . H115 H 0.3335 -0.1311 1.0389 0.072 Uiso 1 1 calc R . . C116 C 0.2753(6) -0.0453(5) 0.9938(4) 0.053(2) Uani 1 1 d D . . H116 H 0.2997 -0.0673 0.9528 0.064 Uiso 1 1 calc R E . C121 C 0.1356(6) 0.1753(6) 0.9572(4) 0.0470(19) Uani 1 1 d . . . C122 C 0.0369(7) 0.1641(7) 0.9628(5) 0.059(2) Uani 1 1 d . . . H122 H -0.0046 0.0992 0.9527 0.071 Uiso 1 1 calc R . . C123 C -0.0014(8) 0.2476(8) 0.9832(6) 0.071(3) Uani 1 1 d . . . H123 H -0.0693 0.2402 0.9863 0.085 Uiso 1 1 calc R . . C124 C 0.0595(9) 0.3410(8) 0.9989(6) 0.075(3) Uani 1 1 d . . . H124 H 0.0334 0.3982 1.0139 0.090 Uiso 1 1 calc R . . C125 C 0.1576(8) 0.3538(7) 0.9934(5) 0.065(3) Uani 1 1 d . . . H125 H 0.1987 0.4190 1.0041 0.077 Uiso 1 1 calc R . . C126 C 0.1959(7) 0.2699(6) 0.9719(4) 0.052(2) Uani 1 1 d . . . H126 H 0.2634 0.2776 0.9675 0.062 Uiso 1 1 calc R . . C131 C 0.2910(6) 0.0924(5) 0.8920(4) 0.0452(18) Uani 1 1 d D F . C132 C 0.3792(7) 0.1405(5) 0.9344(5) 0.052(2) Uani 1 1 d D . . H132 H 0.3805 0.1586 0.9817 0.062 Uiso 1 1 calc R . . C133 C 0.4630(7) 0.1620(5) 0.9090(5) 0.059(2) Uani 1 1 d D F . H133 H 0.5230 0.1948 0.9384 0.071 Uiso 1 1 calc R . . C134 C 0.4616(7) 0.1359(6) 0.8396(6) 0.062(3) Uani 1 1 d D . . H134 H 0.5207 0.1511 0.8219 0.074 Uiso 0.50 1 calc PR F 1 C135 C 0.3767(7) 0.0892(6) 0.7974(5) 0.060(2) Uani 1 1 d D F . H135 H 0.3760 0.0719 0.7501 0.072 Uiso 1 1 calc R . . C136 C 0.2894(7) 0.0663(5) 0.8237(5) 0.052(2) Uani 1 1 d D . . H136 H 0.2295 0.0330 0.7943 0.063 Uiso 1 1 calc R F . C141 C 0.0902(6) -0.0312(7) 0.8725(4) 0.052(2) Uani 1 1 d . . . C142 C 0.0662(7) -0.1269(7) 0.8797(5) 0.060(2) Uani 1 1 d . . . H142 H 0.0992 -0.1408 0.9165 0.072 Uiso 1 1 calc R . . C143 C -0.0044(8) -0.2009(8) 0.8342(6) 0.069(3) Uani 1 1 d . . . H143 H -0.0204 -0.2659 0.8394 0.083 Uiso 1 1 calc R . . C144 C -0.0515(8) -0.1813(8) 0.7815(6) 0.073(3) Uani 1 1 d . . . H144 H -0.0991 -0.2336 0.7495 0.088 Uiso 1 1 calc R . . C145 C -0.0319(7) -0.0876(9) 0.7736(5) 0.068(3) Uani 1 1 d . . . H145 H -0.0664 -0.0747 0.7370 0.082 Uiso 1 1 calc R . . C146 C 0.0393(7) -0.0117(8) 0.8199(5) 0.060(2) Uani 1 1 d . . . H146 H 0.0530 0.0538 0.8154 0.071 Uiso 1 1 calc R . . C1 C 0.3653(15) 0.5411(15) 0.7330(9) 0.081(5) Uiso 0.619(9) 1 d PD G 1 H1A H 0.3001 0.4994 0.7310 0.122 Uiso 0.619(9) 1 calc PR G 1 H1B H 0.3699 0.6091 0.7619 0.122 Uiso 0.619(9) 1 calc PR G 1 H1C H 0.4155 0.5130 0.7515 0.122 Uiso 0.619(9) 1 calc PR G 1 N1 N 0.3806(13) 0.5439(11) 0.6663(8) 0.090(4) Uiso 0.619(9) 1 d PD G 1 C2 C 0.313(2) 0.4860(19) 0.6079(12) 0.122(8) Uiso 0.619(9) 1 d PD G 1 H2 H 0.2534 0.4409 0.6070 0.147 Uiso 0.619(9) 1 calc PR G 1 N2 N 0.3491(17) 0.5056(17) 0.5524(13) 0.139(7) Uiso 0.619(9) 1 d PD G 1 C3 C 0.438(3) 0.575(2) 0.5723(19) 0.171(12) Uiso 0.619(9) 1 d PD G 1 H3 H 0.4791 0.6021 0.5452 0.205 Uiso 0.619(9) 1 calc PR G 1 C4 C 0.453(2) 0.5950(19) 0.6433(15) 0.131(8) Uiso 0.619(9) 1 d PD G 1 H4 H 0.5088 0.6407 0.6718 0.157 Uiso 0.619(9) 1 calc PR G 1 C201 C 0.304(3) 0.456(2) 0.4833(15) 0.150(10) Uiso 0.619(9) 1 d PD G 1 H20A H 0.2633 0.3886 0.4791 0.180 Uiso 0.619(9) 1 calc PR G 1 H20B H 0.3554 0.4472 0.4541 0.180 Uiso 0.619(9) 1 calc PR G 1 C1' C 0.399(2) 0.575(2) 0.7238(15) 0.081(5) Uiso 0.381(9) 1 d PD G 2 H1'A H 0.4542 0.6063 0.7051 0.122 Uiso 0.381(9) 1 calc PR G 2 H1'B H 0.4199 0.5288 0.7458 0.122 Uiso 0.381(9) 1 calc PR G 2 H1'C H 0.3783 0.6274 0.7568 0.122 Uiso 0.381(9) 1 calc PR G 2 N1' N 0.3185(19) 0.5217(16) 0.6705(13) 0.090(4) Uiso 0.381(9) 1 d PD G 2 C2' C 0.324(4) 0.520(3) 0.6031(16) 0.122(8) Uiso 0.381(9) 1 d PD G 2 H2' H 0.3796 0.5537 0.5886 0.147 Uiso 0.381(9) 1 calc PR G 2 N2' N 0.238(3) 0.465(2) 0.5612(16) 0.139(7) Uiso 0.381(9) 1 d PD G 2 C3' C 0.187(4) 0.436(3) 0.609(2) 0.171(12) Uiso 0.381(9) 1 d PD G 2 H3' H 0.1220 0.3955 0.5958 0.205 Uiso 0.381(9) 1 calc PR G 2 C4' C 0.232(3) 0.469(3) 0.677(2) 0.131(8) Uiso 0.381(9) 1 d PD G 2 H4' H 0.2080 0.4564 0.7154 0.157 Uiso 0.381(9) 1 calc PR G 2 C01' C 0.220(4) 0.428(2) 0.4887(17) 0.150(10) Uiso 0.381(9) 1 d PD G 2 H01A H 0.1521 0.3881 0.4727 0.180 Uiso 0.381(9) 1 calc PR G 2 H01B H 0.2657 0.3855 0.4720 0.180 Uiso 0.381(9) 1 calc PR G 2 C202 C 0.2382(17) 0.5239(18) 0.4622(10) 0.176(9) Uiso 1 1 d D . . H20E H 0.1871 0.5319 0.4915 0.211 Uiso 0.619(9) 1 calc PR G 1 H20F H 0.2793 0.5910 0.4671 0.211 Uiso 0.619(9) 1 calc PR G 1 H20U H 0.3063 0.5559 0.4666 0.211 Uiso 0.381(9) 1 d PR G 2 H20V H 0.2034 0.5712 0.4849 0.211 Uiso 0.381(9) 1 d PR G 2 C203 C 0.1893(14) 0.4734(14) 0.3880(8) 0.135(6) Uiso 1 1 d D G . H20G H 0.2367 0.4405 0.3636 0.162 Uiso 1 1 calc R . . H20H H 0.1321 0.4199 0.3874 0.162 Uiso 1 1 calc R . . C204 C 0.1542(19) 0.5389(19) 0.3482(10) 0.193(10) Uiso 1 1 d D . . H20I H 0.2077 0.5995 0.3565 0.232 Uiso 1 1 calc R G . H20J H 0.0979 0.5611 0.3676 0.232 Uiso 1 1 calc R . . C205 C 0.1225(16) 0.4948(15) 0.2709(10) 0.147(7) Uiso 1 1 d D G . H20K H 0.1581 0.4425 0.2533 0.176 Uiso 1 1 calc R . . H20L H 0.0514 0.4628 0.2613 0.176 Uiso 1 1 calc R . . C206 C 0.1425(11) 0.5733(11) 0.2347(7) 0.101(4) Uiso 1 1 d . . . H20M H 0.1030 0.6229 0.2497 0.121 Uiso 1 1 calc R G . H20N H 0.2126 0.6086 0.2468 0.121 Uiso 1 1 calc R . . C207 C 0.1187(19) 0.5297(19) 0.1612(13) 0.181(9) Uiso 1 1 d . G . H20O H 0.1671 0.4893 0.1476 0.217 Uiso 1 1 calc R . . H20P H 0.0541 0.4819 0.1522 0.217 Uiso 1 1 calc R . . C208 C 0.114(2) 0.585(2) 0.1177(15) 0.209(11) Uiso 1 1 d . . . H20Q H 0.0633 0.6236 0.1257 0.250 Uiso 1 1 calc R G . H20R H 0.1012 0.5422 0.0704 0.250 Uiso 1 1 calc R . . C209 C 0.216(3) 0.654(3) 0.1344(19) 0.263(16) Uiso 1 1 d . G . H20S H 0.2107 0.7239 0.1511 0.316 Uiso 1 1 calc R . . H20T H 0.2547 0.6392 0.1710 0.316 Uiso 1 1 calc R . . C210 C 0.2650(19) 0.644(2) 0.0818(14) 0.194(10) Uiso 1 1 d . . . H21A H 0.3275 0.6945 0.0943 0.291 Uiso 1 1 calc R G . H21B H 0.2254 0.6539 0.0443 0.291 Uiso 1 1 calc R . . H21C H 0.2779 0.5772 0.0684 0.291 Uiso 1 1 calc R . . Y1 Y 0.79898(9) 0.10968(9) 0.53278(5) 0.0821(4) Uani 1 1 d . . . O01W O 0.7699(7) 0.1865(7) 0.6402(4) 0.101(3) Uani 1 1 d . . . H01Y H 0.7216 0.2140 0.6443 0.151 Uiso 1 1 d . . . H01Z H 0.7832 0.1707 0.6757 0.151 Uiso 1 1 d . . . O02W O 0.6688(8) 0.1887(9) 0.5242(5) 0.121(4) Uani 1 1 d . . . H02Y H 0.6430 0.2185 0.5566 0.181 Uiso 1 1 d . . . H02Z H 0.6383 0.1903 0.4877 0.181 Uiso 1 1 d . . . O03W O 0.8607(8) 0.2340(9) 0.4854(6) 0.127(4) Uani 1 1 d . . . H03Y H 0.9167 0.2720 0.5033 0.190 Uiso 1 1 d . . . H03Z H 0.8392 0.2521 0.4526 0.190 Uiso 1 1 d . . . O04W O 0.9555(7) 0.1955(7) 0.5880(4) 0.094(3) Uani 1 1 d . . . H04Y H 0.9802 0.2248 0.6290 0.141 Uiso 1 1 d . . . H04Z H 1.0022 0.1905 0.5651 0.141 Uiso 1 1 d . . . O05W O 0.8458(7) 0.0109(7) 0.5997(4) 0.093(3) Uani 1 1 d . . . H05Y H 0.8109 -0.0216 0.6212 0.140 Uiso 1 1 d . . . H05Z H 0.9054 0.0101 0.6100 0.140 Uiso 1 1 d . . . O06W O 0.6656(9) -0.0217(10) 0.5221(8) 0.165(6) Uani 1 1 d . . . H06Y H 0.6173 -0.0252 0.4934 0.247 Uiso 1 1 d . . . H06Z H 0.6767 -0.0797 0.5152 0.247 Uiso 1 1 d . . . O07W O 0.7300(10) 0.0555(9) 0.4161(6) 0.145(5) Uani 1 1 d . . . H07Y H 0.7624 0.0872 0.3930 0.217 Uiso 1 1 d . . . H07Z H 0.7224 -0.0068 0.3971 0.217 Uiso 1 1 d . . . O08W O 0.8922(7) 0.0092(7) 0.4766(4) 0.093(3) Uani 1 1 d . . . H08Y H 0.9135 0.0109 0.4401 0.140 Uiso 1 1 d . . . H08Z H 0.8911 -0.0481 0.4815 0.140 Uiso 1 1 d . . . O09W O 0.0382(7) -0.0011(6) 0.6410(4) 0.100(3) Uani 1 1 d . . . H09Y H 0.0655 0.0559 0.6686 0.151 Uiso 1 1 d . . . H09Z H 0.0681 -0.0436 0.6492 0.151 Uiso 1 1 d . . . O10W O 0.1068(7) 0.1809(7) 0.5170(5) 0.106(3) Uani 1 1 d . . . H10Y H 0.1690 0.1922 0.5217 0.160 Uiso 1 1 d . . . H10Z H 0.0864 0.1932 0.4814 0.160 Uiso 1 1 d . . . O11W O 0.2843(10) 0.1415(10) 0.6564(7) 0.146(4) Uiso 1 1 d . . . H11Y H 0.3343 0.1880 0.6594 0.219 Uiso 1 1 d . . . H11Z H 0.2463 0.1654 0.6824 0.219 Uiso 1 1 d . . . O12W O 0.9287(11) 0.7725(11) 0.5985(7) 0.162(5) Uiso 1 1 d . . . H12Y H 0.8822 0.7864 0.6198 0.243 Uiso 1 1 d . . . H12Z H 0.9643 0.7477 0.6212 0.243 Uiso 1 1 d . . . O13W O 0.3146(13) 0.2273(14) 0.5146(9) 0.095(5) Uiso 0.50 1 d P . . H13Y H 0.3619 0.2571 0.5465 0.143 Uiso 0.50 1 d P . . H13Z H 0.3340 0.2318 0.4780 0.143 Uiso 0.50 1 d P . . O14W O 0.0222(13) 0.3935(13) 0.5176(9) 0.090(5) Uiso 0.50 1 d P H 1 H14Y H 0.0523 0.4091 0.5575 0.135 Uiso 0.50 1 d P I 1 H14Z H 0.0559 0.3627 0.4912 0.135 Uiso 0.50 1 d P J 1 O15W O 0.1089(15) 0.4467(15) 0.6501(10) 0.108(6) Uiso 0.50 1 d P K 1 H15Y H 0.0814 0.4120 0.6734 0.163 Uiso 0.50 1 d P L 1 H15Z H 0.0923 0.5023 0.6608 0.163 Uiso 0.50 1 d P M 1 O16W O 0.4043(15) 0.8242(17) 0.6012(11) 0.112(6) Uiso 0.50 1 d P N 1 H16Y H 0.4620 0.8295 0.6201 0.168 Uiso 0.50 1 d P O 1 H16Z H 0.3639 0.7881 0.6176 0.168 Uiso 0.50 1 d P P 1 O17W O 0.8171(8) 0.1353(9) 0.7504(6) 0.050(3) Uiso 0.50 1 d P Q 2 H17Y H 0.8153 0.1016 0.7098 0.075 Uiso 0.50 1 d P R 2 H17Z H 0.8765 0.1545 0.7696 0.075 Uiso 0.50 1 d P S 2 O18W O 0.5089(19) -0.056(2) 0.4260(13) 0.145(8) Uiso 0.50 1 d P T 2 H18Y H 0.5664 -0.0333 0.4188 0.218 Uiso 0.50 1 d P U 2 H18Z H 0.4864 -0.1137 0.3984 0.218 Uiso 0.50 1 d P V 2 O19W O 0.513(3) -0.008(3) 0.353(2) 0.105(11) Uiso 0.25 1 d P W 1 O20W O -0.018(3) 0.402(3) 0.4830(19) 0.089(9) Uiso 0.25 1 d P X 2 O21W O 0.287(3) 0.706(3) 0.5356(17) 0.089(9) Uiso 0.25 1 d P Y 2 O22W O 0.389(2) 0.751(2) 0.5823(15) 0.075(8) Uiso 0.25 1 d P Z 3 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 O10 0.092(5) 0.067(5) 0.076(5) 0.017(4) 0.014(4) 0.017(4) C11 0.068(6) 0.050(5) 0.068(6) 0.016(5) -0.003(5) 0.025(5) C12 0.067(6) 0.068(6) 0.071(7) 0.020(5) 0.002(5) 0.033(5) C13 0.059(6) 0.079(8) 0.093(8) 0.014(6) 0.012(6) 0.018(6) C14 0.081(8) 0.106(10) 0.086(9) 0.005(7) 0.018(7) 0.042(8) C15 0.079(8) 0.060(6) 0.097(9) 0.005(6) 0.007(7) 0.027(6) C16 0.075(7) 0.055(6) 0.078(7) 0.025(5) 0.006(5) 0.030(5) S1 0.089(3) 0.156(4) 0.132(4) -0.047(3) 0.035(2) 0.004(3) C10 0.056(6) 0.074(7) 0.079(7) 0.022(6) 0.003(5) 0.024(5) O20 0.075(4) 0.060(4) 0.057(4) 0.011(3) 0.011(3) 0.027(3) C21 0.057(5) 0.044(5) 0.057(5) 0.005(4) 0.004(4) 0.010(4) C22 0.060(6) 0.044(5) 0.075(6) 0.014(4) 0.012(5) 0.011(4) C23 0.059(6) 0.056(6) 0.088(7) 0.032(5) 0.008(5) 0.009(5) C24 0.059(6) 0.078(7) 0.071(7) 0.024(6) 0.018(5) 0.003(5) C25 0.048(5) 0.067(6) 0.075(7) 0.012(5) 0.016(5) 0.014(5) C26 0.048(5) 0.057(5) 0.060(6) 0.010(4) 0.002(4) 0.010(4) S2 0.088(2) 0.116(3) 0.096(2) 0.048(2) 0.0329(18) 0.0113(19) C20 0.076(7) 0.041(5) 0.099(8) 0.019(5) 0.027(6) 0.022(5) O30 0.076(5) 0.051(4) 0.082(5) 0.019(3) 0.023(4) 0.024(3) C31 0.066(6) 0.039(5) 0.076(7) 0.006(4) 0.028(5) 0.028(4) C32 0.071(6) 0.046(5) 0.072(7) 0.004(4) 0.032(5) 0.029(5) C33 0.062(6) 0.063(6) 0.080(7) -0.003(5) 0.032(6) 0.017(5) C34 0.078(7) 0.079(7) 0.068(7) 0.006(6) 0.029(6) 0.034(6) C35 0.073(7) 0.058(6) 0.082(7) 0.015(5) 0.032(6) 0.026(5) C36 0.065(6) 0.040(5) 0.075(7) 0.006(4) 0.023(5) 0.029(4) S3 0.083(2) 0.192(5) 0.065(2) 0.014(2) 0.0203(17) 0.011(3) O31 0.145(11) 0.285(19) 0.065(6) 0.017(9) -0.018(7) -0.046(12) O32 0.158(11) 0.213(14) 0.111(8) 0.069(9) 0.032(8) 0.109(11) O33 0.157(10) 0.163(11) 0.068(6) 0.001(6) 0.030(6) 0.032(8) C30 0.071(7) 0.060(6) 0.086(7) 0.012(5) 0.038(6) 0.023(5) O40 0.090(5) 0.052(4) 0.079(5) 0.016(4) 0.013(4) 0.020(4) C41 0.075(7) 0.061(6) 0.059(6) 0.022(5) 0.027(5) 0.022(5) C42 0.093(8) 0.054(6) 0.059(6) 0.027(5) 0.024(5) 0.012(5) C43 0.083(7) 0.061(6) 0.065(6) 0.023(5) 0.025(5) 0.021(5) C44 0.083(7) 0.049(5) 0.058(6) 0.012(4) 0.025(5) 0.004(5) C45 0.064(6) 0.069(6) 0.070(6) 0.018(5) 0.024(5) 0.018(5) C46 0.092(8) 0.048(5) 0.069(6) 0.012(5) 0.040(6) 0.012(5) S4 0.0789(18) 0.0656(16) 0.0707(17) 0.0085(13) 0.0122(14) 0.0167(13) O41 0.088(6) 0.076(5) 0.088(6) -0.009(4) 0.017(4) 0.021(4) O42 0.084(6) 0.080(5) 0.098(6) 0.009(5) 0.022(5) 0.005(4) O43 0.095(6) 0.084(5) 0.074(5) 0.006(4) -0.012(4) 0.013(5) C40 0.094(8) 0.051(6) 0.089(8) 0.031(5) 0.003(6) 0.020(5) P1 0.0501(12) 0.0401(11) 0.0465(11) 0.0070(9) 0.0126(9) 0.0188(9) C111 0.047(5) 0.041(4) 0.051(5) 0.012(4) 0.014(4) 0.014(4) C112 0.047(5) 0.039(4) 0.053(5) 0.008(4) 0.012(4) 0.011(3) C113 0.054(5) 0.056(5) 0.050(5) 0.015(4) 0.015(4) 0.008(4) C114 0.058(5) 0.053(5) 0.061(6) 0.027(4) 0.004(4) 0.008(4) C115 0.062(6) 0.050(5) 0.073(6) 0.021(5) 0.014(5) 0.024(4) C116 0.065(6) 0.043(5) 0.057(5) 0.013(4) 0.022(4) 0.025(4) C121 0.059(5) 0.043(4) 0.043(4) 0.009(3) 0.013(4) 0.023(4) C122 0.060(6) 0.057(5) 0.061(6) 0.010(4) 0.013(4) 0.023(4) C123 0.072(7) 0.073(7) 0.086(7) 0.030(6) 0.029(6) 0.043(6) C124 0.105(9) 0.067(7) 0.081(7) 0.031(6) 0.040(6) 0.060(7) C125 0.095(8) 0.038(5) 0.066(6) 0.014(4) 0.027(5) 0.026(5) C126 0.060(5) 0.049(5) 0.053(5) 0.015(4) 0.017(4) 0.022(4) C131 0.055(5) 0.034(4) 0.049(5) 0.010(3) 0.013(4) 0.019(4) C132 0.059(5) 0.045(5) 0.059(5) 0.018(4) 0.013(4) 0.024(4) C133 0.055(5) 0.048(5) 0.082(7) 0.025(5) 0.009(5) 0.023(4) C134 0.051(5) 0.054(5) 0.101(8) 0.036(5) 0.033(5) 0.030(4) C135 0.086(7) 0.055(5) 0.060(6) 0.025(4) 0.037(5) 0.040(5) C136 0.061(5) 0.044(5) 0.059(5) 0.014(4) 0.016(4) 0.027(4) C141 0.051(5) 0.055(5) 0.048(5) 0.003(4) 0.016(4) 0.023(4) C142 0.061(6) 0.046(5) 0.068(6) 0.005(4) 0.016(5) 0.016(4) C143 0.065(6) 0.050(5) 0.083(7) 0.001(5) 0.013(6) 0.015(5) C144 0.056(6) 0.067(7) 0.074(7) -0.013(6) 0.020(5) 0.005(5) C145 0.059(6) 0.089(8) 0.051(5) 0.006(5) 0.010(4) 0.025(5) C146 0.057(5) 0.062(6) 0.055(5) 0.006(4) 0.015(4) 0.018(5) Y1 0.0871(8) 0.0815(7) 0.0693(7) 0.0089(5) 0.0248(5) 0.0135(6) O01W 0.130(8) 0.094(6) 0.087(6) 0.022(5) 0.048(5) 0.039(6) O02W 0.121(8) 0.170(10) 0.096(7) 0.048(7) 0.046(6) 0.065(7) O03W 0.102(7) 0.171(11) 0.123(8) 0.090(8) 0.013(6) 0.004(7) O04W 0.097(6) 0.096(6) 0.071(5) 0.011(4) 0.016(4) 0.003(5) O05W 0.099(6) 0.093(6) 0.093(6) 0.030(5) 0.044(5) 0.017(5) O06W 0.112(9) 0.131(10) 0.245(16) 0.082(10) -0.013(9) -0.004(7) O07W 0.158(11) 0.136(10) 0.104(8) -0.014(7) -0.023(7) 0.041(8) O08W 0.124(7) 0.101(6) 0.064(5) 0.022(4) 0.039(5) 0.039(5) O09W 0.122(7) 0.083(6) 0.080(5) 0.004(4) 0.039(5) 0.004(5) O10W 0.108(7) 0.097(7) 0.111(7) 0.024(5) 0.032(6) 0.021(5) _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 O10 C11 1.354(9) . ? O10 H10 0.8500 . ? C11 C12 1.381(15) . ? C11 C16 1.413(14) . ? C12 C13 1.367(15) . ? C12 C10 1.533(15) . ? C13 C14 1.351(15) . ? C13 H13 0.9500 . ? C14 C15 1.416(17) . ? C14 S1 1.775(8) . ? C15 C16 1.380(16) . ? C15 H15 0.9500 . ? C16 C40 1.497(16) . ? S1 O11 1.385(11) . ? S1 O15 1.387(10) . ? S1 O14 1.395(10) . ? S1 O13 1.407(11) . ? S1 O12 1.424(11) . ? S1 O16 1.430(10) . ? C10 C26 1.514(14) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O20 C21 1.347(9) . ? O20 H20 0.8500 . ? C21 C26 1.392(13) . ? C21 C22 1.393(13) . ? C22 C23 1.373(14) . ? C22 C20 1.529(13) . ? C23 C24 1.390(14) . ? C23 H23 0.9500 . ? C24 C25 1.363(14) . ? C24 S2 1.759(11) . ? C25 C26 1.371(14) . ? C25 H25 0.9500 . ? S2 O25 1.374(9) . ? S2 O22 1.382(10) . ? S2 O26 1.398(9) . ? S2 O23 1.399(10) . ? S2 O21 1.415(10) . ? S2 O24 1.424(9) . ? C20 C36 1.503(14) . ? C20 H20C 0.9900 . ? C20 H20D 0.9900 . ? O30 C31 1.315(12) . ? O30 H30 0.8500 . ? C31 C32 1.389(14) . ? C31 C36 1.410(14) . ? C32 C33 1.368(15) . ? C32 C30 1.542(15) . ? C33 C34 1.400(16) . ? C33 H33 0.9500 . ? C34 C35 1.347(16) . ? C34 S3 1.789(13) . ? C35 C36 1.358(15) . ? C35 H35 0.9500 . ? S3 O31 1.365(14) . ? S3 O33 1.432(11) . ? S3 O32 1.543(14) . ? C30 C46 1.544(14) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O40 C41 1.313(12) . ? O40 H40 0.8500 . ? C41 C46 1.388(16) . ? C41 C42 1.446(14) . ? C42 C43 1.374(15) . ? C42 C40 1.482(16) . ? C43 C44 1.333(15) . ? C43 H43 0.9500 . ? C44 C45 1.416(14) . ? C44 S4 1.766(10) . ? C45 C46 1.383(15) . ? C45 H45 0.9500 . ? S4 O43 1.418(9) . ? S4 O42 1.446(9) . ? S4 O41 1.455(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? P1 C141 1.786(9) . ? P1 C111 1.794(9) . ? P1 C121 1.798(8) . ? P1 C131 1.798(9) . ? O114 C114 1.298(16) . ? O114 C117 1.58(3) . ? C117 H11A 0.9800 . ? C117 H11B 0.9800 . ? C117 H11C 0.9800 . ? O134 C134 1.293(16) . ? O134 C137 1.57(3) . ? C137 H13A 0.9800 . ? C137 H13B 0.9800 . ? C137 H13C 0.9800 . ? C111 C112 1.385(11) . ? C111 C116 1.413(11) . ? C112 C113 1.391(12) . ? C112 H112 0.9500 . ? C113 C114 1.372(13) . ? C113 H113 0.9500 . ? C114 C115 1.378(13) . ? C114 H114 0.9500 . ? C115 C116 1.345(12) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.383(12) . ? C121 C122 1.386(13) . ? C122 C123 1.385(13) . ? C122 H122 0.9500 . ? C123 C124 1.371(16) . ? C123 H123 0.9500 . ? C124 C125 1.375(15) . ? C124 H124 0.9500 . ? C125 C126 1.393(12) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C131 C136 1.372(12) . ? C131 C132 1.388(12) . ? C132 C133 1.352(12) . ? C132 H132 0.9500 . ? C133 C134 1.394(14) . ? C133 H133 0.9500 . ? C134 C135 1.350(14) . ? C134 H134 0.9500 . ? C135 C136 1.407(12) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C141 C146 1.381(13) . ? C141 C142 1.397(13) . ? C142 C143 1.369(14) . ? C142 H142 0.9500 . ? C143 C144 1.359(16) . ? C143 H143 0.9500 . ? C144 C145 1.373(16) . ? C144 H144 0.9500 . ? C145 C146 1.393(14) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? C1 N1 1.443(18) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N1 C4 1.33(3) . ? N1 C2 1.41(3) . ? C2 N2 1.38(3) . ? C2 H2 0.9500 . ? N2 C3 1.38(4) . ? N2 C201 1.45(3) . ? C3 C4 1.42(4) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C201 C202 1.60(3) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C1' N1' 1.443(19) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? N1' C4' 1.34(3) . ? N1' C2' 1.42(3) . ? C2' N2' 1.38(3) . ? C2' H2' 0.9500 . ? N2' C3' 1.38(4) . ? N2' C01' 1.44(3) . ? C3' C4' 1.42(4) . ? C3' H3' 0.9500 . ? C4' H4' 0.9500 . ? C01' C202 1.60(3) . ? C01' H01A 0.9900 . ? C01' H01B 0.9900 . ? C202 C203 1.549(15) . ? C202 H20E 0.9900 . ? C202 H20F 0.9900 . ? C202 H20U 0.9600 . ? C202 H20V 0.9599 . ? C203 C204 1.536(15) . ? C203 H20G 0.9900 . ? C203 H20H 0.9900 . ? C204 C205 1.553(15) . ? C204 H20I 0.9900 . ? C204 H20J 0.9900 . ? C205 C206 1.51(2) . ? C205 H20K 0.9900 . ? C205 H20L 0.9900 . ? C206 C207 1.47(3) . ? C206 H20M 0.9900 . ? C206 H20N 0.9900 . ? C207 C208 1.37(3) . ? C207 H20O 0.9900 . ? C207 H20P 0.9900 . ? C208 C209 1.52(4) . ? C208 H20Q 0.9900 . ? C208 H20R 0.9900 . ? C209 C210 1.34(4) . ? C209 H20S 0.9900 . ? C209 H20T 0.9900 . ? C210 H21A 0.9800 . ? C210 H21B 0.9800 . ? C210 H21C 0.9800 . ? Y1 O08W 2.296(8) . ? Y1 O04W 2.320(9) . ? Y1 O06W 2.322(12) . ? Y1 O03W 2.324(10) . ? Y1 O01W 2.328(8) . ? Y1 O02W 2.354(10) . ? Y1 O05W 2.384(9) . ? Y1 O07W 2.398(11) . ? O01W H01Y 0.8499 . ? O01W H01Z 0.8500 . ? O02W H02Y 0.8501 . ? O02W H02Z 0.8500 . ? O03W H03Y 0.8500 . ? O03W H03Z 0.8500 . ? O04W H04Y 0.8500 . ? O04W H04Z 0.8500 . ? O05W H05Y 0.8500 . ? O05W H05Z 0.8500 . ? O06W H06Y 0.8500 . ? O06W H06Z 0.8500 . ? O07W H07Y 0.8500 . ? O07W H07Z 0.8500 . ? O08W H08Y 0.8500 . ? O08W H08Z 0.8500 . ? O09W H09Y 0.8500 . ? O09W H09Z 0.8500 . ? O10W H10Y 0.8500 . ? O10W H10Z 0.8499 . ? O11W H11Y 0.8499 . ? O11W H11Z 0.8500 . ? O12W H12Y 0.8500 . ? O12W H12Z 0.8499 . ? O13W H13Y 0.8499 . ? O13W H13Z 0.8500 . ? O14W H14Y 0.8501 . ? O14W H14Z 0.8501 . ? O15W H15Y 0.8500 . ? O15W H15Z 0.8501 . ? O16W H16Y 0.8500 . ? O16W H16Z 0.8500 . ? O17W H17Y 0.8499 . ? O17W H17Z 0.8499 . ? O18W H18Y 0.8501 . ? O18W H18Z 0.8500 . ? 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 C11 O10 H10 109.5 . . ? O10 C11 C12 121.2(9) . . ? O10 C11 C16 119.9(10) . . ? C12 C11 C16 118.9(9) . . ? C13 C12 C11 120.7(11) . . ? C13 C12 C10 119.5(11) . . ? C11 C12 C10 119.6(9) . . ? C14 C13 C12 122.7(12) . . ? C14 C13 H13 118.7 . . ? C12 C13 H13 118.7 . . ? C13 C14 C15 117.0(10) . . ? C13 C14 S1 122.4(9) . . ? C15 C14 S1 120.5(9) . . ? C16 C15 C14 122.0(11) . . ? C16 C15 H15 119.0 . . ? C14 C15 H15 119.0 . . ? C15 C16 C11 118.4(11) . . ? C15 C16 C40 121.2(11) . . ? C11 C16 C40 120.1(10) . . ? O11 S1 O15 143.4(10) . . ? O11 S1 O14 43.4(10) . . ? O15 S1 O14 115.2(6) . . ? O11 S1 O13 114.1(7) . . ? O15 S1 O13 65.6(10) . . ? O14 S1 O13 146.2(10) . . ? O11 S1 O12 112.4(7) . . ? O15 S1 O12 46.9(9) . . ? O14 S1 O12 71.5(10) . . ? O13 S1 O12 111.1(7) . . ? O11 S1 O16 68.9(10) . . ? O15 S1 O16 112.2(6) . . ? O14 S1 O16 111.2(6) . . ? O13 S1 O16 48.6(10) . . ? O12 S1 O16 148.4(10) . . ? O11 S1 C14 107.5(6) . . ? O15 S1 C14 107.2(6) . . ? O14 S1 C14 105.3(6) . . ? O13 S1 C14 106.3(6) . . ? O12 S1 C14 104.6(6) . . ? O16 S1 C14 104.7(6) . . ? C26 C10 C12 111.5(8) . . ? C26 C10 H10A 109.3 . . ? C12 C10 H10A 109.3 . . ? C26 C10 H10B 109.3 . . ? C12 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? C21 O20 H20 109.5 . . ? O20 C21 C26 118.5(8) . . ? O20 C21 C22 121.0(8) . . ? C26 C21 C22 120.5(9) . . ? C23 C22 C21 118.9(9) . . ? C23 C22 C20 121.3(9) . . ? C21 C22 C20 119.8(9) . . ? C22 C23 C24 120.4(10) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C25 C24 C23 120.1(10) . . ? C25 C24 S2 120.1(8) . . ? C23 C24 S2 119.8(8) . . ? C24 C25 C26 120.8(9) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 119.3(9) . . ? C25 C26 C10 120.2(9) . . ? C21 C26 C10 120.4(9) . . ? O25 S2 O22 141.5(9) . . ? O25 S2 O26 114.1(6) . . ? O22 S2 O26 50.2(10) . . ? O25 S2 O23 57.3(10) . . ? O22 S2 O23 112.3(7) . . ? O26 S2 O23 144.8(9) . . ? O25 S2 O21 53.9(10) . . ? O22 S2 O21 110.9(7) . . ? O26 S2 O21 63.9(10) . . ? O23 S2 O21 109.5(7) . . ? O25 S2 O24 110.7(6) . . ? O22 S2 O24 60.3(10) . . ? O26 S2 O24 109.1(6) . . ? O23 S2 O24 55.9(10) . . ? O21 S2 O24 146.5(9) . . ? O25 S2 C24 109.0(5) . . ? O22 S2 C24 109.4(6) . . ? O26 S2 C24 107.2(5) . . ? O23 S2 C24 107.8(6) . . ? O21 S2 C24 106.8(6) . . ? O24 S2 C24 106.5(5) . . ? C36 C20 C22 111.7(8) . . ? C36 C20 H20C 109.3 . . ? C22 C20 H20C 109.3 . . ? C36 C20 H20D 109.3 . . ? C22 C20 H20D 109.3 . . ? H20C C20 H20D 107.9 . . ? C31 O30 H30 109.5 . . ? O30 C31 C32 121.4(10) . . ? O30 C31 C36 119.7(9) . . ? C32 C31 C36 119.0(10) . . ? C33 C32 C31 120.3(10) . . ? C33 C32 C30 120.3(10) . . ? C31 C32 C30 119.4(10) . . ? C32 C33 C34 119.9(11) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119.5(12) . . ? C35 C34 S3 118.0(10) . . ? C33 C34 S3 122.6(10) . . ? C34 C35 C36 122.3(11) . . ? C34 C35 H35 118.9 . . ? C36 C35 H35 118.9 . . ? C35 C36 C31 119.1(10) . . ? C35 C36 C20 120.2(10) . . ? C31 C36 C20 120.6(10) . . ? O31 S3 O33 110.9(9) . . ? O31 S3 O32 115.4(10) . . ? O33 S3 O32 107.7(8) . . ? O31 S3 C34 107.3(8) . . ? O33 S3 C34 106.5(7) . . ? O32 S3 C34 108.7(6) . . ? C32 C30 C46 113.4(8) . . ? C32 C30 H30A 108.9 . . ? C46 C30 H30A 108.9 . . ? C32 C30 H30B 108.9 . . ? C46 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? C41 O40 H40 109.5 . . ? O40 C41 C46 123.6(9) . . ? O40 C41 C42 117.6(10) . . ? C46 C41 C42 118.9(10) . . ? C43 C42 C41 118.1(11) . . ? C43 C42 C40 121.8(10) . . ? C41 C42 C40 119.9(10) . . ? C44 C43 C42 122.5(10) . . ? C44 C43 H43 118.7 . . ? C42 C43 H43 118.7 . . ? C43 C44 C45 120.9(10) . . ? C43 C44 S4 121.1(8) . . ? C45 C44 S4 118.0(9) . . ? C46 C45 C44 118.6(10) . . ? C46 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? C45 C46 C41 121.0(10) . . ? C45 C46 C30 118.8(11) . . ? C41 C46 C30 120.2(10) . . ? O43 S4 O42 112.8(6) . . ? O43 S4 O41 111.7(5) . . ? O42 S4 O41 111.4(5) . . ? O43 S4 C44 106.3(5) . . ? O42 S4 C44 108.3(5) . . ? O41 S4 C44 106.0(5) . . ? C42 C40 C16 110.8(9) . . ? C42 C40 H40A 109.5 . . ? C16 C40 H40A 109.5 . . ? C42 C40 H40B 109.5 . . ? C16 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C141 P1 C111 109.5(4) . . ? C141 P1 C121 108.5(4) . . ? C111 P1 C121 109.7(4) . . ? C141 P1 C131 110.6(4) . . ? C111 P1 C131 108.0(3) . . ? C121 P1 C131 110.6(4) . . ? C114 O114 C117 125.4(18) . . ? O114 C117 H11A 109.5 . . ? O114 C117 H11B 109.5 . . ? H11A C117 H11B 109.5 . . ? O114 C117 H11C 109.5 . . ? H11A C117 H11C 109.5 . . ? H11B C117 H11C 109.5 . . ? C134 O134 C137 123.7(19) . . ? O134 C137 H13A 109.5 . . ? O134 C137 H13B 109.5 . . ? H13A C137 H13B 109.5 . . ? O134 C137 H13C 109.5 . . ? H13A C137 H13C 109.5 . . ? H13B C137 H13C 109.5 . . ? C112 C111 C116 119.3(8) . . ? C112 C111 P1 122.1(6) . . ? C116 C111 P1 118.4(6) . . ? C111 C112 C113 119.6(8) . . ? C111 C112 H112 120.2 . . ? C113 C112 H112 120.2 . . ? C114 C113 C112 120.1(8) . . ? C114 C113 H113 120.0 . . ? C112 C113 H113 120.0 . . ? O114 C114 C113 121.1(10) . . ? O114 C114 C115 118.8(9) . . ? C113 C114 C115 120.1(8) . . ? O114 C114 H114 1.2 . . ? C113 C114 H114 120.0 . . ? C115 C114 H114 120.0 . . ? C116 C115 C114 121.2(8) . . ? C116 C115 H115 119.4 . . ? C114 C115 H115 119.4 . . ? C115 C116 C111 119.8(8) . . ? C115 C116 H116 120.1 . . ? C111 C116 H116 120.1 . . ? C126 C121 C122 119.9(8) . . ? C126 C121 P1 120.8(7) . . ? C122 C121 P1 119.3(7) . . ? C123 C122 C121 120.1(10) . . ? C123 C122 H122 120.0 . . ? C121 C122 H122 120.0 . . ? C124 C123 C122 119.4(10) . . ? C124 C123 H123 120.3 . . ? C122 C123 H123 120.3 . . ? C123 C124 C125 121.4(9) . . ? C123 C124 H124 119.3 . . ? C125 C124 H124 119.3 . . ? C124 C125 C126 119.2(9) . . ? C124 C125 H125 120.4 . . ? C126 C125 H125 120.4 . . ? C121 C126 C125 120.0(9) . . ? C121 C126 H126 120.0 . . ? C125 C126 H126 120.0 . . ? C136 C131 C132 119.5(8) . . ? C136 C131 P1 123.1(7) . . ? C132 C131 P1 117.4(6) . . ? C133 C132 C131 120.6(9) . . ? C133 C132 H132 119.7 . . ? C131 C132 H132 119.7 . . ? C132 C133 C134 120.0(9) . . ? C132 C133 H133 120.0 . . ? C134 C133 H133 120.0 . . ? O134 C134 C135 122.7(11) . . ? O134 C134 C133 116.9(10) . . ? C135 C134 C133 120.4(9) . . ? O134 C134 H134 2.9 . . ? C135 C134 H134 119.8 . . ? C133 C134 H134 119.8 . . ? C134 C135 C136 119.6(9) . . ? C134 C135 H135 120.2 . . ? C136 C135 H135 120.2 . . ? C131 C136 C135 119.8(9) . . ? C131 C136 H136 120.1 . . ? C135 C136 H136 120.1 . . ? C146 C141 C142 118.9(9) . . ? C146 C141 P1 119.9(7) . . ? C142 C141 P1 121.2(7) . . ? C143 C142 C141 120.4(10) . . ? C143 C142 H142 119.8 . . ? C141 C142 H142 119.8 . . ? C144 C143 C142 119.9(11) . . ? C144 C143 H143 120.0 . . ? C142 C143 H143 120.0 . . ? C143 C144 C145 121.5(10) . . ? C143 C144 H144 119.3 . . ? C145 C144 H144 119.3 . . ? C144 C145 C146 119.0(10) . . ? C144 C145 H145 120.5 . . ? C146 C145 H145 120.5 . . ? C141 C146 C145 120.3(10) . . ? C141 C146 H146 119.9 . . ? C145 C146 H146 119.9 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C4 N1 C2 104(2) . . ? C4 N1 C1 133(2) . . ? C2 N1 C1 123(2) . . ? N2 C2 N1 109(3) . . ? N2 C2 H2 125.5 . . ? N1 C2 H2 125.5 . . ? C3 N2 C2 110(3) . . ? C3 N2 C201 125(3) . . ? C2 N2 C201 125(3) . . ? N2 C3 C4 103(3) . . ? N2 C3 H3 128.4 . . ? C4 C3 H3 128.4 . . ? N1 C4 C3 114(3) . . ? N1 C4 H4 123.1 . . ? C3 C4 H4 123.1 . . ? N2 C201 C202 107(2) . . ? N2 C201 H20A 110.3 . . ? C202 C201 H20A 110.3 . . ? N2 C201 H20B 110.3 . . ? C202 C201 H20B 110.3 . . ? H20A C201 H20B 108.6 . . ? N2 C201 H20U 93.2 . . ? C202 C201 H20U 35.4 . . ? H20A C201 H20U 144.7 . . ? H20B C201 H20U 85.9 . . ? N1' C1' H1'A 109.5 . . ? N1' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? N1' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C4' N1' C2' 112(3) . . ? C4' N1' C1' 126(3) . . ? C2' N1' C1' 122(3) . . ? N2' C2' N1' 111(4) . . ? N2' C2' H2' 124.4 . . ? N1' C2' H2' 124.4 . . ? C3' N2' C2' 99(4) . . ? C3' N2' C01' 131(4) . . ? C2' N2' C01' 129(4) . . ? N2' C3' C4' 119(5) . . ? N2' C3' H3' 120.4 . . ? C4' C3' H3' 120.4 . . ? N1' C4' C3' 99(4) . . ? N1' C4' H4' 130.4 . . ? C3' C4' H4' 130.4 . . ? N2' C01' C202 107(2) . . ? N2' C01' H01A 110.3 . . ? C202 C01' H01A 110.3 . . ? N2' C01' H01B 110.3 . . ? C202 C01' H01B 110.3 . . ? H01A C01' H01B 108.6 . . ? C203 C202 C201 109(2) . . ? C203 C202 C01' 99(2) . . ? C201 C202 C01' 44(2) . . ? C203 C202 H20E 110.0 . . ? C201 C202 H20E 110.0 . . ? C01' C202 H20E 73.9 . . ? C203 C202 H20F 110.0 . . ? C201 C202 H20F 110.0 . . ? C01' C202 H20F 147.2 . . ? H20E C202 H20F 108.3 . . ? C203 C202 H20U 113.0 . . ? C201 C202 H20U 70.5 . . ? C01' C202 H20U 113.4 . . ? H20E C202 H20U 134.1 . . ? H20F C202 H20U 41.1 . . ? C203 C202 H20V 110.8 . . ? C201 C202 H20V 136.0 . . ? C01' C202 H20V 110.2 . . ? H20E C202 H20V 37.1 . . ? H20F C202 H20V 73.7 . . ? H20U C202 H20V 109.9 . . ? C204 C203 C202 118.3(19) . . ? C204 C203 H20G 107.7 . . ? C202 C203 H20G 107.7 . . ? C204 C203 H20H 107.7 . . ? C202 C203 H20H 107.7 . . ? H20G C203 H20H 107.1 . . ? C203 C204 C205 119(2) . . ? C203 C204 H20I 107.5 . . ? C205 C204 H20I 107.5 . . ? C203 C204 H20J 107.5 . . ? C205 C204 H20J 107.5 . . ? H20I C204 H20J 107.0 . . ? C206 C205 C204 112.6(18) . . ? C206 C205 H20K 109.1 . . ? C204 C205 H20K 109.1 . . ? C206 C205 H20L 109.1 . . ? C204 C205 H20L 109.1 . . ? H20K C205 H20L 107.8 . . ? C207 C206 C205 112.2(16) . . ? C207 C206 H20M 109.2 . . ? C205 C206 H20M 109.2 . . ? C207 C206 H20N 109.2 . . ? C205 C206 H20N 109.2 . . ? H20M C206 H20N 107.9 . . ? C208 C207 C206 124(2) . . ? C208 C207 H20O 106.4 . . ? C206 C207 H20O 106.4 . . ? C208 C207 H20P 106.4 . . ? C206 C207 H20P 106.4 . . ? H20O C207 H20P 106.5 . . ? C207 C208 C209 102(3) . . ? C207 C208 H20Q 111.3 . . ? C209 C208 H20Q 111.3 . . ? C207 C208 H20R 111.3 . . ? C209 C208 H20R 111.3 . . ? H20Q C208 H20R 109.2 . . ? C210 C209 C208 113(3) . . ? C210 C209 H20S 109.0 . . ? C208 C209 H20S 109.0 . . ? C210 C209 H20T 109.0 . . ? C208 C209 H20T 109.0 . . ? H20S C209 H20T 107.8 . . ? C209 C210 H21A 109.5 . . ? C209 C210 H21B 109.5 . . ? H21A C210 H21B 109.5 . . ? C209 C210 H21C 109.5 . . ? H21A C210 H21C 109.5 . . ? H21B C210 H21C 109.5 . . ? O08W Y1 O04W 78.9(3) . . ? O08W Y1 O06W 94.4(5) . . ? O04W Y1 O06W 146.7(4) . . ? O08W Y1 O03W 90.8(4) . . ? O04W Y1 O03W 70.2(3) . . ? O06W Y1 O03W 143.0(4) . . ? O08W Y1 O01W 142.3(3) . . ? O04W Y1 O01W 77.6(3) . . ? O06W Y1 O01W 89.5(5) . . ? O03W Y1 O01W 108.1(4) . . ? O08W Y1 O02W 146.6(3) . . ? O04W Y1 O02W 123.0(4) . . ? O06W Y1 O02W 79.5(5) . . ? O03W Y1 O02W 76.3(4) . . ? O01W Y1 O02W 70.8(3) . . ? O08W Y1 O05W 70.7(3) . . ? O04W Y1 O05W 75.0(3) . . ? O06W Y1 O05W 72.0(4) . . ? O03W Y1 O05W 143.2(3) . . ? O01W Y1 O05W 75.0(3) . . ? O02W Y1 O05W 135.2(3) . . ? O08W Y1 O07W 73.0(4) . . ? O04W Y1 O07W 131.5(4) . . ? O06W Y1 O07W 75.0(5) . . ? O03W Y1 O07W 71.6(4) . . ? O01W Y1 O07W 143.4(4) . . ? O02W Y1 O07W 73.8(4) . . ? O05W Y1 O07W 128.0(4) . . ? Y1 O01W H01Y 118.8 . . ? Y1 O01W H01Z 127.1 . . ? H01Y O01W H01Z 108.4 . . ? Y1 O02W H02Y 126.1 . . ? Y1 O02W H02Z 125.5 . . ? H02Y O02W H02Z 108.4 . . ? Y1 O03W H03Y 117.6 . . ? Y1 O03W H03Z 134.0 . . ? H03Y O03W H03Z 108.4 . . ? Y1 O04W H04Y 134.2 . . ? Y1 O04W H04Z 116.6 . . ? H04Y O04W H04Z 108.3 . . ? Y1 O05W H05Y 129.0 . . ? Y1 O05W H05Z 122.2 . . ? H05Y O05W H05Z 108.4 . . ? Y1 O06W H06Y 114.0 . . ? Y1 O06W H06Z 117.1 . . ? H06Y O06W H06Z 108.4 . . ? Y1 O07W H07Y 113.2 . . ? Y1 O07W H07Z 114.2 . . ? H07Y O07W H07Z 108.4 . . ? Y1 O08W H08Y 126.7 . . ? Y1 O08W H08Z 121.2 . . ? H08Y O08W H08Z 108.4 . . ? H09Y O09W H09Z 108.4 . . ? H10Y O10W H10Z 108.4 . . ? H11Y O11W H11Z 108.4 . . ? H12Y O12W H12Z 108.4 . . ? H13Y O13W H13Z 108.4 . . ? H14Y O14W H14Z 108.0 . . ? H15Y O15W H15Z 107.4 . . ? H16Y O16W H16Z 108.4 . . ? H17Y O17W H17Z 108.7 . . ? H18Y O18W H18Z 108.3 . . ? H16Y O22W H16Z 71.1 . . ? 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 O10 C11 C12 C13 178.2(9) . . . . ? C16 C11 C12 C13 0.7(14) . . . . ? O10 C11 C12 C10 -4.9(14) . . . . ? C16 C11 C12 C10 177.6(8) . . . . ? C11 C12 C13 C14 2.7(17) . . . . ? C10 C12 C13 C14 -174.2(10) . . . . ? C12 C13 C14 C15 -5.2(18) . . . . ? C12 C13 C14 S1 177.7(9) . . . . ? C13 C14 C15 C16 4.6(17) . . . . ? S1 C14 C15 C16 -178.3(8) . . . . ? C14 C15 C16 C11 -1.5(16) . . . . ? C14 C15 C16 C40 173.1(10) . . . . ? O10 C11 C16 C15 -178.7(9) . . . . ? C12 C11 C16 C15 -1.2(14) . . . . ? O10 C11 C16 C40 6.7(14) . . . . ? C12 C11 C16 C40 -175.8(9) . . . . ? C13 C14 S1 O11 48.3(15) . . . . ? C15 C14 S1 O11 -128.7(14) . . . . ? C13 C14 S1 O15 -143.2(12) . . . . ? C15 C14 S1 O15 39.8(12) . . . . ? C13 C14 S1 O14 93.6(12) . . . . ? C15 C14 S1 O14 -83.4(12) . . . . ? C13 C14 S1 O13 -74.3(15) . . . . ? C15 C14 S1 O13 108.7(14) . . . . ? C13 C14 S1 O12 168.0(14) . . . . ? C15 C14 S1 O12 -9.0(14) . . . . ? C13 C14 S1 O16 -23.8(13) . . . . ? C15 C14 S1 O16 159.2(11) . . . . ? C13 C12 C10 C26 76.3(12) . . . . ? C11 C12 C10 C26 -100.7(11) . . . . ? O20 C21 C22 C23 179.4(9) . . . . ? C26 C21 C22 C23 0.5(14) . . . . ? O20 C21 C22 C20 -2.9(14) . . . . ? C26 C21 C22 C20 178.1(9) . . . . ? C21 C22 C23 C24 0.3(15) . . . . ? C20 C22 C23 C24 -177.3(9) . . . . ? C22 C23 C24 C25 -0.5(15) . . . . ? C22 C23 C24 S2 -178.7(8) . . . . ? C23 C24 C25 C26 0.0(15) . . . . ? S2 C24 C25 C26 178.2(7) . . . . ? C24 C25 C26 C21 0.7(15) . . . . ? C24 C25 C26 C10 178.1(9) . . . . ? O20 C21 C26 C25 -180.0(8) . . . . ? C22 C21 C26 C25 -1.0(14) . . . . ? O20 C21 C26 C10 2.7(13) . . . . ? C22 C21 C26 C10 -178.3(9) . . . . ? C12 C10 C26 C25 -97.3(11) . . . . ? C12 C10 C26 C21 80.0(12) . . . . ? C25 C24 S2 O25 117.8(10) . . . . ? C23 C24 S2 O25 -64.0(10) . . . . ? C25 C24 S2 O22 -65.2(14) . . . . ? C23 C24 S2 O22 113.0(14) . . . . ? C25 C24 S2 O26 -118.2(10) . . . . ? C23 C24 S2 O26 60.0(10) . . . . ? C25 C24 S2 O23 57.1(14) . . . . ? C23 C24 S2 O23 -124.7(14) . . . . ? C25 C24 S2 O21 174.6(13) . . . . ? C23 C24 S2 O21 -7.1(14) . . . . ? C25 C24 S2 O24 -1.6(10) . . . . ? C23 C24 S2 O24 176.6(9) . . . . ? C23 C22 C20 C36 95.4(12) . . . . ? C21 C22 C20 C36 -82.2(12) . . . . ? O30 C31 C32 C33 -177.7(8) . . . . ? C36 C31 C32 C33 2.4(12) . . . . ? O30 C31 C32 C30 1.0(12) . . . . ? C36 C31 C32 C30 -178.9(7) . . . . ? C31 C32 C33 C34 -1.4(13) . . . . ? C30 C32 C33 C34 180.0(8) . . . . ? C32 C33 C34 C35 0.1(15) . . . . ? C32 C33 C34 S3 179.0(7) . . . . ? C33 C34 C35 C36 0.1(15) . . . . ? S3 C34 C35 C36 -178.9(7) . . . . ? C34 C35 C36 C31 1.0(14) . . . . ? C34 C35 C36 C20 178.2(9) . . . . ? O30 C31 C36 C35 177.9(8) . . . . ? C32 C31 C36 C35 -2.2(12) . . . . ? O30 C31 C36 C20 0.7(12) . . . . ? C32 C31 C36 C20 -179.4(8) . . . . ? C22 C20 C36 C35 -83.1(11) . . . . ? C22 C20 C36 C31 94.0(11) . . . . ? C35 C34 S3 O31 -179.8(11) . . . . ? C33 C34 S3 O31 1.3(13) . . . . ? C35 C34 S3 O33 61.4(11) . . . . ? C33 C34 S3 O33 -117.5(10) . . . . ? C35 C34 S3 O32 -54.4(10) . . . . ? C33 C34 S3 O32 126.6(10) . . . . ? C33 C32 C30 C46 87.6(12) . . . . ? C31 C32 C30 C46 -91.1(11) . . . . ? O40 C41 C42 C43 -179.4(9) . . . . ? C46 C41 C42 C43 1.1(14) . . . . ? O40 C41 C42 C40 -5.1(14) . . . . ? C46 C41 C42 C40 175.3(9) . . . . ? C41 C42 C43 C44 -1.8(15) . . . . ? C40 C42 C43 C44 -175.9(10) . . . . ? C42 C43 C44 C45 1.7(16) . . . . ? C42 C43 C44 S4 -178.9(8) . . . . ? C43 C44 C45 C46 -0.7(15) . . . . ? S4 C44 C45 C46 179.9(8) . . . . ? C44 C45 C46 C41 0.0(15) . . . . ? C44 C45 C46 C30 178.3(9) . . . . ? O40 C41 C46 C45 -179.8(9) . . . . ? C42 C41 C46 C45 -0.2(15) . . . . ? O40 C41 C46 C30 2.0(15) . . . . ? C42 C41 C46 C30 -178.4(9) . . . . ? C32 C30 C46 C45 -98.0(12) . . . . ? C32 C30 C46 C41 80.3(13) . . . . ? C43 C44 S4 O43 -139.6(9) . . . . ? C45 C44 S4 O43 39.8(9) . . . . ? C43 C44 S4 O42 99.0(9) . . . . ? C45 C44 S4 O42 -81.6(9) . . . . ? C43 C44 S4 O41 -20.6(10) . . . . ? C45 C44 S4 O41 158.8(8) . . . . ? C43 C42 C40 C16 93.0(11) . . . . ? C41 C42 C40 C16 -81.0(12) . . . . ? C15 C16 C40 C42 -73.1(12) . . . . ? C11 C16 C40 C42 101.4(11) . . . . ? C141 P1 C111 C112 -100.7(4) . . . . ? C121 P1 C111 C112 18.2(5) . . . . ? C131 P1 C111 C112 138.8(4) . . . . ? C141 P1 C111 C116 73.7(5) . . . . ? C121 P1 C111 C116 -167.4(5) . . . . ? C131 P1 C111 C116 -46.8(5) . . . . ? C116 C111 C112 C113 -0.1(3) . . . . ? P1 C111 C112 C113 174.2(4) . . . . ? C111 C112 C113 C114 0.1(3) . . . . ? C117 O114 C114 C113 17(2) . . . . ? C117 O114 C114 C115 -162.5(19) . . . . ? C112 C113 C114 O114 -179.7(4) . . . . ? C112 C113 C114 C115 -0.1(6) . . . . ? O114 C114 C115 C116 179.8(6) . . . . ? C113 C114 C115 C116 0.2(8) . . . . ? C114 C115 C116 C111 -0.2(8) . . . . ? C112 C111 C116 C115 0.2(6) . . . . ? P1 C111 C116 C115 -174.3(5) . . . . ? C141 P1 C121 C126 -146.7(7) . . . . ? C111 P1 C121 C126 93.7(7) . . . . ? C131 P1 C121 C126 -25.3(8) . . . . ? C141 P1 C121 C122 33.1(8) . . . . ? C111 P1 C121 C122 -86.5(8) . . . . ? C131 P1 C121 C122 154.6(7) . . . . ? C126 C121 C122 C123 0.1(14) . . . . ? P1 C121 C122 C123 -179.8(8) . . . . ? C121 C122 C123 C124 -1.3(16) . . . . ? C122 C123 C124 C125 1.5(17) . . . . ? C123 C124 C125 C126 -0.6(16) . . . . ? C122 C121 C126 C125 0.9(13) . . . . ? P1 C121 C126 C125 -179.2(7) . . . . ? C124 C125 C126 C121 -0.7(14) . . . . ? C141 P1 C131 C136 19.6(6) . . . . ? C111 P1 C131 C136 139.4(4) . . . . ? C121 P1 C131 C136 -100.5(5) . . . . ? C141 P1 C131 C132 -159.6(4) . . . . ? C111 P1 C131 C132 -39.8(4) . . . . ? C121 P1 C131 C132 80.2(4) . . . . ? C136 C131 C132 C133 0.1(3) . . . . ? P1 C131 C132 C133 179.4(4) . . . . ? C131 C132 C133 C134 0.1(3) . . . . ? C137 O134 C134 C135 -8(2) . . . . ? C137 O134 C134 C133 171.6(19) . . . . ? C132 C133 C134 O134 -179.5(4) . . . . ? C132 C133 C134 C135 0.0(6) . . . . ? O134 C134 C135 C136 179.1(6) . . . . ? C133 C134 C135 C136 -0.3(8) . . . . ? C132 C131 C136 C135 -0.4(6) . . . . ? P1 C131 C136 C135 -179.6(5) . . . . ? C134 C135 C136 C131 0.5(7) . . . . ? C111 P1 C141 C146 168.1(7) . . . . ? C121 P1 C141 C146 48.4(8) . . . . ? C131 P1 C141 C146 -73.0(7) . . . . ? C111 P1 C141 C142 -11.0(8) . . . . ? C121 P1 C141 C142 -130.7(7) . . . . ? C131 P1 C141 C142 107.8(7) . . . . ? C146 C141 C142 C143 2.0(13) . . . . ? P1 C141 C142 C143 -178.9(7) . . . . ? C141 C142 C143 C144 0.1(15) . . . . ? C142 C143 C144 C145 -1.7(16) . . . . ? C143 C144 C145 C146 1.2(15) . . . . ? C142 C141 C146 C145 -2.5(13) . . . . ? P1 C141 C146 C145 178.4(7) . . . . ? C144 C145 C146 C141 0.9(14) . . . . ? C4 N1 C2 N2 0.0(4) . . . . ? C1 N1 C2 N2 180.0(3) . . . . ? N1 C2 N2 C3 0.1(5) . . . . ? N1 C2 N2 C201 175(2) . . . . ? C2 N2 C3 C4 -0.1(6) . . . . ? C201 N2 C3 C4 -175(2) . . . . ? C2 N1 C4 C3 0.0(5) . . . . ? C1 N1 C4 C3 180.0(3) . . . . ? N2 C3 C4 N1 0.0(7) . . . . ? C3 N2 C201 C202 -89(3) . . . . ? C2 N2 C201 C202 96(2) . . . . ? C4' N1' C2' N2' 0.1(4) . . . . ? C1' N1' C2' N2' -180.0(3) . . . . ? N1' C2' N2' C3' 0.1(5) . . . . ? N1' C2' N2' C01' -167(3) . . . . ? C2' N2' C3' C4' -0.2(7) . . . . ? C01' N2' C3' C4' 166(4) . . . . ? C2' N1' C4' C3' -0.2(5) . . . . ? C1' N1' C4' C3' 179.9(3) . . . . ? N2' C3' C4' N1' 0.2(7) . . . . ? C3' N2' C01' C202 136(3) . . . . ? C2' N2' C01' C202 -62(5) . . . . ? N2 C201 C202 C203 180(2) . . . . ? N2 C201 C202 C01' -97(3) . . . . ? N2' C01' C202 C203 -165(4) . . . . ? N2' C01' C202 C201 87(4) . . . . ? C201 C202 C203 C204 -158(2) . . . . ? C01' C202 C203 C204 158(3) . . . . ? C202 C203 C204 C205 169(2) . . . . ? C203 C204 C205 C206 -149(2) . . . . ? C204 C205 C206 C207 175.9(19) . . . . ? C205 C206 C207 C208 169(3) . . . . ? C206 C207 C208 C209 58(4) . . . . ? C207 C208 C209 C210 121(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H10 O40 0.85 1.96 2.782(11) 162.7 . O20 H20 O30 0.85 1.74 2.572(10) 167.0 . O30 H30 O40 0.85 1.71 2.555(9) 173.4 . O40 H40 O30 0.85 1.72 2.555(9) 168.7 . O01W H01Y O14 0.85 2.04 2.881(16) 167.9 . O01W H01Y O11 0.85 2.13 2.95(2) 163.4 . O01W H01Z O17W 0.85 1.82 2.674(15) 177.1 . O02W H02Y O11 0.85 1.96 2.782(17) 162.6 . O02W H02Y O14 0.85 2.26 3.068(17) 158.4 . O02W H02Z O16W 0.85 1.85 2.68(2) 164.8 2_666 O02W H02Z O22W 0.85 1.93 2.72(3) 154.7 2_666 O03W H03Y O14W 0.85 1.98 2.76(2) 153.1 1_655 O03W H03Y O20W 0.85 2.08 2.67(4) 126.7 1_655 O03W H03Z O33 0.85 1.98 2.831(16) 175.7 2_666 O03W H03Z O21W 0.85 1.99 2.44(4) 112.3 2_666 O04W H04Y O43 0.85 1.81 2.662(11) 178.8 1_655 O04W H04Z O10W 0.85 1.86 2.712(13) 178.5 1_655 O05W H05Y O26 0.85 1.87 2.708(13) 169.0 1_545 O05W H05Y O22 0.85 2.02 2.813(19) 155.2 1_545 O05W H05Z O09W 0.85 1.97 2.820(14) 173.2 1_655 O06W H06Y O18W 0.85 1.87 2.72(3) 170.6 . O06W H06Z O13W 0.85 2.06 2.91(2) 170.7 2_656 O07W H07Y O32 0.85 2.19 3.03(2) 170.7 2_666 O07W H07Z O11W 0.85 1.93 2.768(18) 171.1 2_656 O08W H08Y O09W 0.85 1.87 2.713(11) 174.1 2_656 O08W H08Z O10W 0.85 1.92 2.762(13) 173.8 2_656 O09W H09Y O41 0.85 1.86 2.710(11) 175.4 . O09W H09Z O32 0.85 2.23 3.082(16) 175.3 1_545 O10W H10Y O13W 0.85 2.04 2.87(2) 167.9 . O10W H10Z O12W 0.85 1.87 2.709(18) 167.2 2_666 O11W H11Y O15 0.85 1.90 2.721(19) 161.3 . O11W H11Y O12 0.85 1.91 2.68(2) 149.3 . O11W H11Z O41 0.85 1.99 2.812(15) 161.4 . O12W H12Y O24 0.85 1.89 2.694(18) 157.1 . O12W H12Y O22 0.85 2.27 3.08(3) 159.9 . O12W H12Z O31 0.85 2.22 3.06(2) 169.5 1_655 O13W H13Y O15 0.85 1.95 2.73(2) 152.7 . O13W H13Y O13 0.85 2.17 3.00(3) 163.9 . O13W H13Z O23 0.85 1.98 2.79(2) 159.1 2_666 O13W H13Z O25 0.85 2.06 2.88(2) 161.8 2_666 O13W H13Z O24 0.85 2.64 3.29(2) 134.9 2_666 O14W H14Y O15W 0.85 1.91 2.76(3) 174.6 . O14W H14Z O12W 0.85 2.36 3.13(2) 151.8 2_666 O15W H15Y O43 0.85 2.20 3.02(2) 161.7 . O15W H15Z O31 0.85 2.60 3.42(3) 162.5 . O16W H16Y O25 0.85 2.13 2.87(2) 146.0 . O16W H16Z O33 0.85 2.13 2.92(2) 153.1 . O17W H17Y O05W 0.85 2.44 3.275(14) 168.4 . O17W H17Z O42 0.85 1.94 2.785(14) 170.2 1_655 O18W H18Y O07W 0.85 2.41 3.25(3) 169.6 . O18W H18Z O14 0.85 2.04 2.88(3) 168.6 2_656 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 67.28 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.695 _refine_diff_density_min -1.600 _refine_diff_density_rms 0.158 data_cmpnd04 _database_code_depnum_ccdc_archive 'CCDC 900634' #TrackingRef 'UWA_deposit_120910.cif' #data_120508a #data_CCDC 900634 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H19 O16 S4, C24 H20 P, C17 H30 N, O8 H12 Y, 10(H2 O)' _chemical_formula_sum 'C69 H105 N O34 P S4 Y' _chemical_formula_weight 1740.66 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' P P 0.1023 0.0942 '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' Y Y -2.7962 3.5667 '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' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6850(5) _cell_length_b 14.7838(5) _cell_length_c 21.1776(6) _cell_angle_alpha 107.952(3) _cell_angle_beta 100.973(2) _cell_angle_gamma 105.689(3) _cell_volume 4018.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15970 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 34.2 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1832 _exptl_absorpt_coefficient_mu 0.937 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9349 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire3 CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61781 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0692 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 34.27 _reflns_number_total 31631 _reflns_number_gt 23018 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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. Some components of the main structure residues and some solvent molecules are disordered, number of constraints and restraints was employed during refinement to keep their chemical integrity. ADP parameters of the non-disordered atoms were refined anisotropically, while disordered components were refined isotropically. ; _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^)+(0.0500P)^2^+13.5000P] 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 31631 _refine_ls_number_parameters 1027 _refine_ls_number_restraints 52 _refine_ls_R_factor_all 0.1204 _refine_ls_R_factor_gt 0.0866 _refine_ls_wR_factor_ref 0.1870 _refine_ls_wR_factor_gt 0.1684 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.060 _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 O10 O 0.09895(18) 0.74442(17) 0.02599(11) 0.0240(5) Uani 1 1 d . . . H10 H 0.0975 0.8011 0.0250 0.029 Uiso 1 1 calc R . . C11 C 0.1641(2) 0.7605(2) 0.08725(15) 0.0202(6) Uani 1 1 d . . . C12 C 0.1347(2) 0.6999(2) 0.12447(15) 0.0194(5) Uani 1 1 d . . . C13 C 0.2028(2) 0.7136(2) 0.18515(16) 0.0196(5) Uani 1 1 d . . . H13 H 0.1850 0.6715 0.2101 0.023 Uiso 1 1 calc R . . C14 C 0.2967(2) 0.7880(2) 0.20983(15) 0.0196(5) Uani 1 1 d . . . C15 C 0.3249(2) 0.8482(2) 0.17277(15) 0.0217(6) Uani 1 1 d . . . H15 H 0.3891 0.8988 0.1897 0.026 Uiso 1 1 calc R . . C16 C 0.2594(2) 0.8347(2) 0.11120(15) 0.0193(5) Uani 1 1 d . . . S1 S 0.37892(6) 0.81153(6) 0.29062(4) 0.02002(14) Uani 1 1 d . . . O11 O 0.4512(2) 0.91365(19) 0.31273(13) 0.0321(6) Uani 1 1 d . . . O12 O 0.31813(19) 0.8067(2) 0.33727(12) 0.0295(5) Uani 1 1 d . . . O13 O 0.4238(2) 0.7346(2) 0.27909(13) 0.0309(5) Uani 1 1 d . . . C10 C 0.0286(2) 0.6280(2) 0.10454(16) 0.0199(5) Uani 1 1 d . . . H10A H -0.0067 0.6144 0.0560 0.024 Uiso 1 1 calc R . . H10B H 0.0284 0.5626 0.1079 0.024 Uiso 1 1 calc R . . O20 O -0.07472(17) 0.75192(16) 0.07699(11) 0.0220(4) Uani 1 1 d . . . H20 H -0.0747 0.8108 0.0805 0.026 Uiso 1 1 calc R . . C21 C -0.0680(2) 0.7438(2) 0.13905(15) 0.0186(5) Uani 1 1 d . . . C22 C -0.1063(2) 0.7988(2) 0.18769(15) 0.0179(5) Uani 1 1 d . . . C23 C -0.1020(2) 0.7825(2) 0.24903(17) 0.0219(6) Uani 1 1 d . . . H23 H -0.1272 0.8191 0.2824 0.026 Uiso 1 1 calc R . . C24 C -0.0611(3) 0.7128(3) 0.26230(18) 0.0254(6) Uani 1 1 d . . . C25 C -0.0217(2) 0.6605(2) 0.21456(18) 0.0241(6) Uani 1 1 d . . . H25 H 0.0064 0.6135 0.2241 0.029 Uiso 1 1 calc R . . C26 C -0.0230(2) 0.6763(2) 0.15332(16) 0.0189(5) Uani 1 1 d . . . S2 S -0.05662(8) 0.69505(8) 0.34107(5) 0.0359(2) Uani 1 1 d . . . O21 O -0.0500(3) 0.5944(3) 0.32901(19) 0.0618(11) Uani 1 1 d . . . O22 O 0.0332(2) 0.7741(3) 0.39305(15) 0.0454(8) Uani 1 1 d . . . O23 O -0.1465(2) 0.7025(3) 0.35691(17) 0.0435(7) Uani 1 1 d . . . C20 C -0.1557(2) 0.8706(2) 0.17183(15) 0.0182(5) Uani 1 1 d . . . H20A H -0.1916 0.8415 0.1215 0.022 Uiso 1 1 calc R . . H20B H -0.2056 0.8736 0.1972 0.022 Uiso 1 1 calc R . . O30 O -0.0461(2) 0.93003(17) 0.08381(12) 0.0268(5) Uani 1 1 d . . . C31 C -0.0364(3) 1.0020(2) 0.14404(16) 0.0227(6) Uani 1 1 d . . . C32 C 0.0247(3) 1.1037(2) 0.16074(18) 0.0268(7) Uani 1 1 d . . . C33 C 0.0348(3) 1.1789(2) 0.22260(17) 0.0218(6) Uani 1 1 d . . . H33 H 0.0762 1.2469 0.2339 0.026 Uiso 1 1 calc R . . C34 C -0.0153(2) 1.1558(2) 0.26841(15) 0.0174(5) Uani 1 1 d D A . C35 C -0.0759(2) 1.0555(2) 0.25185(15) 0.0173(5) Uani 1 1 d . . . H35 H -0.1100 1.0401 0.2832 0.021 Uiso 1 1 calc R . . C36 C -0.0871(2) 0.9783(2) 0.19035(15) 0.0178(5) Uani 1 1 d . . . S3 S -0.00291(6) 1.25428(6) 0.34449(4) 0.02683(17) Uani 1 1 d D . . O31 O -0.0346(4) 1.2026(3) 0.3904(2) 0.0580(16) Uani 0.67 1 d PD A 1 O32 O 0.1073(2) 1.3034(3) 0.3739(2) 0.0459(12) Uani 0.67 1 d PD A 1 O33 O -0.0486(3) 1.3220(3) 0.3316(2) 0.0533(15) Uani 0.67 1 d PD A 1 O34 O -0.0930(3) 1.2195(3) 0.3653(2) 0.0062(8) Uiso 0.33 1 d PD A 2 O35 O 0.0863(3) 1.2903(4) 0.3997(2) 0.0109(11) Uiso 0.33 1 d PD A 2 O36 O -0.0115(5) 1.3385(4) 0.3209(3) 0.0164(13) Uiso 0.33 1 d PD A 2 C30 C 0.0809(3) 1.1287(3) 0.11174(19) 0.0330(8) Uani 1 1 d . . . H30A H 0.0403 1.0848 0.0632 0.040 Uiso 1 1 calc R . . H30B H 0.0922 1.2002 0.1173 0.040 Uiso 1 1 calc R . . O40 O 0.1077(2) 0.93679(17) 0.05013(12) 0.0260(5) Uani 1 1 d . . . H40 H 0.0564 0.9417 0.0617 0.031 Uiso 1 1 calc R . . C41 C 0.1880(3) 1.0184(2) 0.09400(15) 0.0253(7) Uani 1 1 d . . . C42 C 0.2806(3) 1.0073(2) 0.10672(15) 0.0255(7) Uani 1 1 d . . . C43 C 0.3632(3) 1.0891(2) 0.15315(16) 0.0299(8) Uani 1 1 d . . . H43 H 0.4262 1.0818 0.1624 0.036 Uiso 1 1 calc R . . C44 C 0.3541(3) 1.1824(2) 0.18637(16) 0.0335(9) Uani 1 1 d . . . C45 C 0.2633(3) 1.1943(2) 0.17180(17) 0.0333(9) Uani 1 1 d . . . H45 H 0.2583 1.2586 0.1938 0.040 Uiso 1 1 calc R . . C46 C 0.1791(3) 1.1135(2) 0.12538(17) 0.0294(8) Uani 1 1 d . . . S4 S 0.46012(10) 1.28318(6) 0.24790(4) 0.0391(3) Uani 1 1 d . . . O41 O 0.4258(3) 1.3664(2) 0.27759(15) 0.0484(8) Uani 1 1 d . . . O42 O 0.4976(3) 1.2446(2) 0.29930(13) 0.0488(9) Uani 1 1 d . . . O43 O 0.5317(3) 1.3104(2) 0.21203(13) 0.0416(7) Uani 1 1 d . . . C40 C 0.2907(3) 0.9047(2) 0.07351(15) 0.0224(6) Uani 1 1 d . . . H40A H 0.2492 0.8721 0.0243 0.027 Uiso 1 1 calc R . . H40B H 0.3605 0.9151 0.0744 0.027 Uiso 1 1 calc R . . P1 P 0.34048(6) 0.45166(5) 0.08455(4) 0.01598(13) Uani 1 1 d . . . C111 C 0.2474(2) 0.4441(2) 0.12898(14) 0.0152(5) Uani 1 1 d . . . C112 C 0.1473(2) 0.3952(2) 0.08960(15) 0.0174(5) Uani 1 1 d . . . H112 H 0.1294 0.3657 0.0403 0.021 Uiso 1 1 calc R . . C113 C 0.0742(2) 0.3900(2) 0.12299(15) 0.0181(5) Uani 1 1 d . . . H113 H 0.0063 0.3572 0.0965 0.022 Uiso 1 1 calc R . . C114 C 0.1007(2) 0.4329(2) 0.19520(16) 0.0196(5) Uani 1 1 d . . . H114 H 0.0507 0.4288 0.2179 0.024 Uiso 1 1 calc R . . C115 C 0.1999(2) 0.4819(2) 0.23438(15) 0.0216(6) Uani 1 1 d . . . H115 H 0.2173 0.5112 0.2837 0.026 Uiso 1 1 calc R . . C116 C 0.2736(2) 0.4882(2) 0.20162(15) 0.0199(5) Uani 1 1 d . . . H116 H 0.3414 0.5221 0.2284 0.024 Uiso 1 1 calc R . . C121 C 0.2984(2) 0.4833(2) 0.01162(14) 0.0172(5) Uani 1 1 d . . . C122 C 0.2583(3) 0.5602(2) 0.02113(16) 0.0233(6) Uani 1 1 d . . . H122 H 0.2505 0.5928 0.0650 0.028 Uiso 1 1 calc R . . C123 C 0.2297(3) 0.5886(3) -0.03407(17) 0.0274(7) Uani 1 1 d . . . H123 H 0.2021 0.6407 -0.0281 0.033 Uiso 1 1 calc R . . C124 C 0.2416(3) 0.5411(3) -0.09795(17) 0.0286(7) Uani 1 1 d . . . H124 H 0.2226 0.5612 -0.1354 0.034 Uiso 1 1 calc R . . C125 C 0.2811(3) 0.4645(3) -0.10740(16) 0.0277(7) Uani 1 1 d . . . H125 H 0.2884 0.4318 -0.1514 0.033 Uiso 1 1 calc R . . C126 C 0.3098(2) 0.4354(2) -0.05275(16) 0.0223(6) Uani 1 1 d . . . H126 H 0.3372 0.3831 -0.0591 0.027 Uiso 1 1 calc R . . C131 C 0.4553(2) 0.5477(2) 0.14170(15) 0.0184(5) Uani 1 1 d . . . C132 C 0.5078(2) 0.5311(3) 0.19706(17) 0.0235(6) Uani 1 1 d . . . H132 H 0.4835 0.4689 0.2032 0.028 Uiso 1 1 calc R . . C133 C 0.5960(2) 0.6067(3) 0.24294(17) 0.0265(7) Uani 1 1 d . . . H133 H 0.6318 0.5964 0.2809 0.032 Uiso 1 1 calc R . . C134 C 0.6314(2) 0.6966(3) 0.23335(19) 0.0285(7) Uani 1 1 d . . . H134 H 0.6911 0.7483 0.2652 0.034 Uiso 1 1 calc R . . C135 C 0.5808(3) 0.7122(2) 0.17788(19) 0.0276(7) Uani 1 1 d . . . H135 H 0.6068 0.7736 0.1711 0.033 Uiso 1 1 calc R . . C136 C 0.4919(2) 0.6379(2) 0.13183(17) 0.0218(6) Uani 1 1 d . . . H136 H 0.4565 0.6488 0.0940 0.026 Uiso 1 1 calc R . . C141 C 0.3623(2) 0.3342(2) 0.05354(15) 0.0195(5) Uani 1 1 d . . . C142 C 0.2841(2) 0.2410(2) 0.02889(14) 0.0180(5) Uani 1 1 d . . . H142 H 0.2198 0.2392 0.0314 0.022 Uiso 1 1 calc R . . C143 C 0.3011(2) 0.1511(2) 0.00069(16) 0.0219(6) Uani 1 1 d . . . H143 H 0.2483 0.0877 -0.0164 0.026 Uiso 1 1 calc R . . C144 C 0.3955(3) 0.1540(3) -0.00240(19) 0.0292(7) Uani 1 1 d . . . H144 H 0.4070 0.0924 -0.0215 0.035 Uiso 1 1 calc R . . C145 C 0.4731(3) 0.2465(3) 0.0222(2) 0.0350(8) Uani 1 1 d . . . H145 H 0.5374 0.2478 0.0200 0.042 Uiso 1 1 calc R . . C146 C 0.4572(3) 0.3366(3) 0.0500(2) 0.0289(7) Uani 1 1 d . . . H146 H 0.5103 0.3998 0.0667 0.035 Uiso 1 1 calc R . . N1 N 0.1382(3) 1.0607(3) 0.3813(3) 0.0525(10) Uani 1 1 d . . . C1 C 0.1279(4) 0.9647(4) 0.3437(3) 0.0565(14) Uani 1 1 d . . . H1 H 0.0900 0.9101 0.3532 0.068 Uiso 1 1 calc R . . C2 C 0.1711(5) 0.9452(4) 0.2923(3) 0.0705(18) Uani 1 1 d . . . H2 H 0.1633 0.8775 0.2654 0.085 Uiso 1 1 calc R . . C3 C 0.2269(5) 1.0265(4) 0.2801(2) 0.0571(14) Uani 1 1 d . . . H3 H 0.2555 1.0146 0.2430 0.068 Uiso 1 1 calc R . . C4 C 0.2407(4) 1.1227(4) 0.3206(3) 0.0503(12) Uani 1 1 d . . . H4 H 0.2826 1.1787 0.3145 0.060 Uiso 1 1 calc R . . C5 C 0.1946(4) 1.1381(4) 0.3696(4) 0.0642(16) Uani 1 1 d . . . H5 H 0.2020 1.2056 0.3968 0.077 Uiso 1 1 calc R . . C201 C 0.0854(6) 1.0799(7) 0.4341(5) 0.093(3) Uani 1 1 d . . . H20C H 0.0609 1.1357 0.4330 0.111 Uiso 1 1 calc R . . H20D H 0.0271 1.0182 0.4221 0.111 Uiso 1 1 calc R . . C202 C 0.1476(5) 1.1067(5) 0.5041(4) 0.088(3) Uani 1 1 d . C . H20E H 0.1127 1.1327 0.5372 0.106 Uiso 1 1 calc R . . H20F H 0.2092 1.1633 0.5132 0.106 Uiso 1 1 calc R . . C203 C 0.1757(4) 1.0259(6) 0.5197(3) 0.0721(19) Uani 1 1 d D . . H20G H 0.2149 1.0011 0.4896 0.086 Uiso 0.67 1 calc PR B 1 H20H H 0.1159 0.9681 0.5118 0.086 Uiso 0.67 1 calc PR B 1 H20U H 0.2328 1.0278 0.5036 0.086 Uiso 0.33 1 d PR B 2 H20V H 0.1234 0.9661 0.4856 0.086 Uiso 0.33 1 d PR B 2 C204 C 0.2386(5) 1.0740(4) 0.5973(3) 0.0431(16) Uani 0.67 1 d PD C 1 H20I H 0.3005 1.1281 0.6037 0.052 Uiso 0.67 1 calc PR C 1 H20J H 0.2011 1.1053 0.6261 0.052 Uiso 0.67 1 calc PR C 1 C205 C 0.2637(6) 0.9949(5) 0.6212(3) 0.0494(19) Uani 0.67 1 d PD C 1 H20K H 0.3043 0.9665 0.5940 0.059 Uiso 0.67 1 calc PR C 1 H20L H 0.2017 0.9387 0.6119 0.059 Uiso 0.67 1 calc PR C 1 C04' C 0.1982(11) 0.9925(13) 0.5831(8) 0.063(4) Uiso 0.33 1 d PD C 2 H04A H 0.1564 1.0104 0.6129 0.076 Uiso 0.33 1 calc PR C 2 H04B H 0.1805 0.9178 0.5654 0.076 Uiso 0.33 1 calc PR C 2 C05' C 0.3057(9) 1.0423(11) 0.6261(5) 0.038(3) Uiso 0.33 1 d PD C 2 H05A H 0.3296 1.1141 0.6307 0.045 Uiso 0.33 1 calc PR C 2 H05B H 0.3455 1.0076 0.6020 0.045 Uiso 0.33 1 calc PR C 2 C206 C 0.3204(4) 1.0381(3) 0.6985(2) 0.0457(11) Uani 1 1 d D . . H20M H 0.3878 1.0854 0.7071 0.055 Uiso 0.67 1 calc PR C 1 H20N H 0.2856 1.0763 0.7258 0.055 Uiso 0.67 1 calc PR C 1 H20W H 0.2675 1.0555 0.7135 0.055 Uiso 0.33 1 d PR C 2 H20X H 0.3802 1.0938 0.7278 0.055 Uiso 0.33 1 d PR C 2 C207 C 0.3267(4) 0.9533(4) 0.7199(3) 0.0571(14) Uani 1 1 d . C . H20O H 0.3689 0.9216 0.6965 0.069 Uiso 1 1 calc R . . H20P H 0.2596 0.9012 0.7038 0.069 Uiso 1 1 calc R . . C208 C 0.3689(6) 0.9851(5) 0.7986(4) 0.078(2) Uani 1 1 d D . . H20Q H 0.3244 1.0156 0.8199 0.093 Uiso 0.67 1 calc PR C 1 H20R H 0.4332 1.0409 0.8131 0.093 Uiso 0.67 1 calc PR C 1 H21H H 0.3464 1.0353 0.8251 0.093 Uiso 0.33 1 d PR C 2 H21I H 0.4398 1.0065 0.8140 0.093 Uiso 0.33 1 d PR C 2 C209 C 0.3871(5) 0.9125(5) 0.8340(4) 0.0482(17) Uani 0.67 1 d PD C 1 H20S H 0.4233 0.8727 0.8097 0.058 Uiso 0.67 1 calc PR C 1 H20T H 0.4292 0.9528 0.8827 0.058 Uiso 0.67 1 calc PR C 1 C210 C 0.2904(6) 0.8396(7) 0.8335(5) 0.073(3) Uani 0.67 1 d PD C 1 H21A H 0.2430 0.8120 0.7863 0.088 Uiso 0.67 1 calc PR C 1 H21B H 0.3041 0.7819 0.8423 0.088 Uiso 0.67 1 calc PR C 1 C211 C 0.2429(6) 0.8820(6) 0.8831(4) 0.0542(19) Uani 0.67 1 d PD C 1 H21C H 0.2194 0.9326 0.8704 0.065 Uiso 0.67 1 calc PR C 1 H21D H 0.2921 0.9178 0.9299 0.065 Uiso 0.67 1 calc PR C 1 C212 C 0.1562(5) 0.8018(5) 0.8859(3) 0.0455(15) Uani 0.67 1 d PD C 1 H21E H 0.1265 0.8340 0.9201 0.068 Uiso 0.67 1 calc PR C 1 H21F H 0.1793 0.7523 0.8995 0.068 Uiso 0.67 1 calc PR C 1 H21G H 0.1066 0.7671 0.8400 0.068 Uiso 0.67 1 calc PR C 1 C09' C 0.3156(11) 0.8731(8) 0.7951(6) 0.047(3) Uiso 0.33 1 d PD C 2 H09A H 0.2446 0.8485 0.7687 0.057 Uiso 0.33 1 calc PR C 2 H09B H 0.3459 0.8267 0.7700 0.057 Uiso 0.33 1 calc PR C 2 C10' C 0.3252(9) 0.8713(8) 0.8684(6) 0.033(2) Uiso 0.33 1 d PD C 2 H10C H 0.3968 0.8963 0.8936 0.040 Uiso 0.33 1 calc PR C 2 H10D H 0.2977 0.9210 0.8931 0.040 Uiso 0.33 1 calc PR C 2 C11' C 0.2785(7) 0.7749(8) 0.8747(6) 0.030(2) Uiso 0.33 1 d PD C 2 H11A H 0.2996 0.7862 0.9246 0.036 Uiso 0.33 1 calc PR C 2 H11B H 0.3069 0.7259 0.8504 0.036 Uiso 0.33 1 calc PR C 2 C12' C 0.1660(7) 0.7231(9) 0.8484(6) 0.033(2) Uiso 0.33 1 d PD C 2 H12A H 0.1478 0.6588 0.8553 0.050 Uiso 0.33 1 calc PR C 2 H12B H 0.1425 0.7097 0.7987 0.050 Uiso 0.33 1 calc PR C 2 H12C H 0.1355 0.7675 0.8742 0.050 Uiso 0.33 1 calc PR C 2 Y1 Y 0.22903(3) 0.64415(2) 0.489661(15) 0.02232(7) Uani 1 1 d . . . O01W O 0.0801(2) 0.5323(2) 0.40146(19) 0.0487(8) Uani 1 1 d . . . H01Y H 0.0531 0.4685 0.3893 0.073 Uiso 1 1 d . . . H01Z H 0.0408 0.5529 0.3795 0.073 Uiso 1 1 d . . . O02W O 0.2016(2) 0.7107(2) 0.39951(13) 0.0316(6) Uani 1 1 d . . . H02Y H 0.2414 0.7332 0.3789 0.047 Uiso 1 1 d . . . H02Z H 0.1546 0.7336 0.3947 0.047 Uiso 1 1 d . . . O03W O 0.3488(2) 0.80329(18) 0.52750(13) 0.0352(6) Uani 1 1 d . . . H03Y H 0.4039 0.8273 0.5593 0.053 Uiso 1 1 d . . . H03Z H 0.3467 0.8460 0.5086 0.053 Uiso 1 1 d . . . O04W O 0.2096(2) 0.6718(2) 0.60019(13) 0.0381(7) Uani 1 1 d . . . H04Y H 0.2438 0.6582 0.6307 0.057 Uiso 1 1 d . . . H04Z H 0.1717 0.6992 0.6180 0.057 Uiso 1 1 d . . . O05W O 0.1134(3) 0.7287(2) 0.50443(13) 0.0428(8) Uani 1 1 d . . . H05Y H 0.0830 0.7430 0.4725 0.064 Uiso 1 1 d . . . H05Z H 0.0983 0.7537 0.5411 0.064 Uiso 1 1 d . . . O06W O 0.1957(2) 0.47992(17) 0.48780(12) 0.0321(6) Uani 1 1 d . . . H06Y H 0.1683 0.4228 0.4539 0.048 Uiso 1 1 d . . . H06Z H 0.2165 0.4696 0.5243 0.048 Uiso 1 1 d . . . O07W O 0.31764(18) 0.58740(17) 0.41719(11) 0.0242(5) Uani 1 1 d . . . H07Y H 0.3170 0.5267 0.4033 0.036 Uiso 1 1 d . . . H07Z H 0.3659 0.6240 0.4089 0.036 Uiso 1 1 d . . . O08W O 0.37407(19) 0.64368(17) 0.56502(11) 0.0251(5) Uani 1 1 d . . . H08Y H 0.4226 0.6350 0.5508 0.038 Uiso 1 1 d . . . H08Z H 0.3907 0.6603 0.6089 0.038 Uiso 1 1 d . . . O09W O 0.4753(2) 1.11400(19) 0.37042(13) 0.0327(6) Uani 1 1 d . . . H09Y H 0.4745 1.1425 0.3412 0.049 Uiso 1 1 d . . . H09Z H 0.4613 1.0508 0.3486 0.049 Uiso 1 1 d . . . O10W O 0.3945(2) 0.95136(19) 0.47378(13) 0.0312(5) Uani 1 1 d . . . H10Y H 0.3832 0.9152 0.4313 0.047 Uiso 1 1 d . . . H10Z H 0.3938 1.0098 0.4767 0.047 Uiso 1 1 d . . . O11W O 0.5520(2) 0.54773(18) 0.39152(13) 0.0287(5) Uani 1 1 d . . . H11Y H 0.5178 0.4910 0.3584 0.043 Uiso 1 1 d . . . H11Z H 0.6125 0.5606 0.3927 0.043 Uiso 1 1 d . . . O12W O 0.3137(2) 0.39291(19) 0.36927(13) 0.0343(6) Uani 1 1 d . . . H12Y H 0.3377 0.3784 0.3356 0.051 Uiso 1 1 d . . . H12Z H 0.2540 0.3528 0.3562 0.051 Uiso 1 1 d . . . O13W O 0.4793(2) 0.69810(19) 0.39641(13) 0.0284(5) Uani 1 1 d . . . H13Y H 0.4696 0.7064 0.3580 0.043 Uiso 1 1 d . . . H13Z H 0.5140 0.6604 0.3957 0.043 Uiso 1 1 d . . . O14W O 0.5416(2) 0.6243(3) 0.52850(15) 0.0544(10) Uani 1 1 d . . . H14Y H 0.5438 0.5877 0.4894 0.082 Uiso 1 1 d . . . H14Z H 0.5840 0.6211 0.5605 0.082 Uiso 1 1 d . . . O15W O 0.6097(3) 0.8517(3) 0.51887(19) 0.0619(10) Uani 1 1 d . . . H15Y H 0.5676 0.8049 0.4820 0.093 Uiso 1 1 d . . . H15Z H 0.5818 0.8608 0.5508 0.093 Uiso 1 1 d . . . O16W O -0.1368(3) 0.4101(3) 0.2409(2) 0.0712(11) Uani 1 1 d . . . H16Y H -0.1124 0.4731 0.2663 0.107 Uiso 1 1 d . . . H16Z H -0.1112 0.3785 0.2622 0.107 Uiso 1 1 d . . . O17W O 0.2798(3) 0.6068(4) 0.6984(2) 0.0651(12) Uani 1 1 d . . . H17Y H 0.3372 0.6337 0.7278 0.098 Uiso 1 1 d . . . H17Z H 0.2370 0.6041 0.7204 0.098 Uiso 1 1 d . . . O18W O 0.7398(3) 0.5631(3) 0.39622(18) 0.0245(7) Uiso 0.67 1 d P D 1 H18Y H 0.7821 0.6146 0.3955 0.037 Uiso 0.67 1 d P E 1 H18Z H 0.7376 0.5104 0.3640 0.037 Uiso 0.67 1 d P F 1 O19W O 0.7610(6) 0.6365(6) 0.4520(4) 0.0298(15) Uiso 0.33 1 d P G 2 H19Y H 0.7906 0.6572 0.4256 0.045 Uiso 0.33 1 d P H 2 H19Z H 0.8030 0.6565 0.4916 0.045 Uiso 0.33 1 d P I 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 O10 0.0301(12) 0.0178(10) 0.0182(10) 0.0035(8) -0.0022(9) 0.0101(9) C11 0.0261(15) 0.0156(12) 0.0153(12) 0.0016(10) 0.0003(11) 0.0108(11) C12 0.0232(14) 0.0140(11) 0.0182(12) 0.0021(10) 0.0020(11) 0.0100(11) C13 0.0232(14) 0.0163(12) 0.0197(13) 0.0069(10) 0.0045(11) 0.0088(11) C14 0.0212(14) 0.0190(13) 0.0158(12) 0.0063(10) 0.0010(10) 0.0065(11) C15 0.0271(15) 0.0175(13) 0.0160(12) 0.0055(10) 0.0012(11) 0.0056(11) C16 0.0272(15) 0.0144(11) 0.0145(12) 0.0040(9) 0.0028(11) 0.0086(11) S1 0.0223(3) 0.0210(3) 0.0157(3) 0.0076(3) 0.0024(3) 0.0076(3) O11 0.0315(13) 0.0260(12) 0.0288(13) 0.0117(10) -0.0029(10) 0.0018(10) O12 0.0278(12) 0.0393(14) 0.0212(11) 0.0126(10) 0.0072(9) 0.0103(11) O13 0.0396(14) 0.0361(13) 0.0238(11) 0.0120(10) 0.0069(10) 0.0246(12) C10 0.0202(14) 0.0128(11) 0.0239(14) 0.0042(10) 0.0025(11) 0.0078(10) O20 0.0305(12) 0.0175(9) 0.0165(9) 0.0028(8) 0.0027(8) 0.0133(9) C21 0.0195(13) 0.0120(11) 0.0197(13) 0.0030(10) 0.0012(10) 0.0054(10) C22 0.0193(13) 0.0139(11) 0.0192(12) 0.0050(10) 0.0025(10) 0.0075(10) C23 0.0241(15) 0.0211(13) 0.0236(14) 0.0097(11) 0.0070(12) 0.0115(12) C24 0.0301(17) 0.0278(15) 0.0275(16) 0.0162(13) 0.0100(13) 0.0166(14) C25 0.0254(15) 0.0223(14) 0.0318(16) 0.0134(12) 0.0091(13) 0.0151(12) C26 0.0166(13) 0.0136(11) 0.0231(13) 0.0045(10) 0.0027(10) 0.0057(10) S2 0.0519(6) 0.0481(6) 0.0400(5) 0.0330(5) 0.0276(5) 0.0381(5) O21 0.112(3) 0.069(2) 0.061(2) 0.051(2) 0.049(2) 0.071(2) O22 0.0509(18) 0.073(2) 0.0300(14) 0.0300(15) 0.0145(13) 0.0340(17) O23 0.0530(18) 0.0587(19) 0.0572(19) 0.0457(17) 0.0362(16) 0.0367(16) C20 0.0179(13) 0.0159(12) 0.0191(12) 0.0044(10) 0.0012(10) 0.0087(10) O30 0.0482(15) 0.0202(10) 0.0186(10) 0.0080(8) 0.0125(10) 0.0195(11) C31 0.0381(18) 0.0179(13) 0.0202(13) 0.0097(11) 0.0106(12) 0.0181(13) C32 0.049(2) 0.0205(14) 0.0254(15) 0.0148(12) 0.0216(15) 0.0206(15) C33 0.0325(16) 0.0149(12) 0.0252(14) 0.0102(11) 0.0147(13) 0.0123(12) C34 0.0163(12) 0.0168(12) 0.0180(12) 0.0054(10) 0.0047(10) 0.0061(10) C35 0.0178(13) 0.0166(12) 0.0179(12) 0.0062(10) 0.0047(10) 0.0075(10) C36 0.0223(14) 0.0161(12) 0.0174(12) 0.0070(10) 0.0041(10) 0.0111(11) S3 0.0295(4) 0.0178(3) 0.0189(3) -0.0014(3) 0.0093(3) -0.0051(3) O31 0.087(4) 0.033(2) 0.038(3) -0.0003(19) 0.038(3) -0.003(2) O32 0.040(3) 0.028(2) 0.043(3) -0.0039(19) -0.007(2) 0.0037(19) O33 0.040(3) 0.045(3) 0.053(3) -0.017(2) -0.001(2) 0.033(2) C30 0.068(3) 0.0209(15) 0.0318(17) 0.0186(13) 0.0316(18) 0.0264(17) O40 0.0442(14) 0.0213(10) 0.0180(10) 0.0076(8) 0.0120(10) 0.0178(10) C41 0.052(2) 0.0173(13) 0.0137(12) 0.0089(10) 0.0154(13) 0.0152(14) C42 0.049(2) 0.0174(13) 0.0123(12) 0.0067(10) 0.0094(13) 0.0137(14) C43 0.054(2) 0.0174(13) 0.0134(13) 0.0062(11) 0.0046(13) 0.0092(14) C44 0.067(3) 0.0151(13) 0.0133(13) 0.0049(11) 0.0103(15) 0.0080(15) C45 0.071(3) 0.0165(13) 0.0193(14) 0.0088(11) 0.0237(16) 0.0173(16) C46 0.062(2) 0.0187(13) 0.0204(14) 0.0122(11) 0.0256(15) 0.0184(15) S4 0.0809(8) 0.0147(3) 0.0125(3) 0.0038(3) 0.0074(4) 0.0094(4) O41 0.091(3) 0.0178(12) 0.0251(13) -0.0001(10) 0.0158(15) 0.0127(14) O42 0.090(3) 0.0225(12) 0.0147(11) 0.0077(9) -0.0036(13) 0.0033(14) O43 0.071(2) 0.0249(12) 0.0201(12) 0.0084(10) 0.0073(13) 0.0089(13) C40 0.0340(17) 0.0154(12) 0.0151(12) 0.0040(10) 0.0043(11) 0.0088(12) P1 0.0167(3) 0.0135(3) 0.0149(3) 0.0039(2) 0.0043(3) 0.0031(3) C111 0.0169(12) 0.0125(11) 0.0147(11) 0.0048(9) 0.0047(9) 0.0034(9) C112 0.0216(13) 0.0149(11) 0.0137(11) 0.0038(9) 0.0038(10) 0.0065(10) C113 0.0182(13) 0.0154(12) 0.0186(12) 0.0057(10) 0.0043(10) 0.0047(10) C114 0.0221(14) 0.0184(13) 0.0202(13) 0.0081(10) 0.0083(11) 0.0077(11) C115 0.0251(15) 0.0241(14) 0.0143(12) 0.0066(11) 0.0056(11) 0.0077(12) C116 0.0195(13) 0.0210(13) 0.0136(12) 0.0036(10) 0.0017(10) 0.0042(11) C121 0.0184(13) 0.0153(11) 0.0144(11) 0.0042(9) 0.0047(10) 0.0024(10) C122 0.0307(16) 0.0259(15) 0.0159(13) 0.0084(11) 0.0079(12) 0.0125(13) C123 0.0352(18) 0.0300(16) 0.0200(14) 0.0124(12) 0.0066(13) 0.0139(14) C124 0.0324(18) 0.0292(16) 0.0175(14) 0.0110(12) 0.0049(12) -0.0001(14) C125 0.0357(18) 0.0233(15) 0.0149(13) 0.0022(11) 0.0103(12) 0.0004(13) C126 0.0262(15) 0.0172(12) 0.0176(13) 0.0020(10) 0.0102(11) 0.0013(11) C131 0.0187(13) 0.0157(12) 0.0174(12) 0.0041(10) 0.0053(10) 0.0033(10) C132 0.0203(14) 0.0245(14) 0.0230(14) 0.0096(12) 0.0041(11) 0.0047(12) C133 0.0183(14) 0.0340(17) 0.0220(14) 0.0059(13) 0.0029(11) 0.0086(13) C134 0.0161(14) 0.0253(15) 0.0301(17) -0.0002(13) 0.0016(12) 0.0022(12) C135 0.0244(16) 0.0171(13) 0.0329(17) 0.0043(12) 0.0074(13) 0.0013(12) C136 0.0222(14) 0.0163(12) 0.0238(14) 0.0058(11) 0.0076(11) 0.0038(11) C141 0.0212(14) 0.0172(12) 0.0186(13) 0.0057(10) 0.0051(11) 0.0065(11) C142 0.0203(13) 0.0153(12) 0.0146(12) 0.0048(9) 0.0027(10) 0.0034(10) C143 0.0286(16) 0.0162(12) 0.0182(13) 0.0061(10) 0.0045(11) 0.0059(11) C144 0.0367(19) 0.0214(15) 0.0304(17) 0.0073(13) 0.0098(14) 0.0146(14) C145 0.0275(18) 0.0293(17) 0.047(2) 0.0087(16) 0.0129(16) 0.0142(15) C146 0.0188(15) 0.0219(15) 0.0399(19) 0.0061(13) 0.0092(13) 0.0042(12) N1 0.039(2) 0.055(2) 0.082(3) 0.037(2) 0.024(2) 0.0268(19) C1 0.053(3) 0.039(2) 0.054(3) 0.023(2) -0.012(2) -0.007(2) C2 0.111(5) 0.039(3) 0.031(2) -0.0008(19) -0.001(3) 0.010(3) C3 0.077(4) 0.058(3) 0.029(2) 0.019(2) 0.004(2) 0.020(3) C4 0.045(3) 0.039(2) 0.081(4) 0.032(2) 0.023(2) 0.021(2) C5 0.066(4) 0.034(2) 0.109(5) 0.030(3) 0.041(3) 0.030(2) C201 0.074(5) 0.100(6) 0.159(8) 0.073(6) 0.074(5) 0.059(4) C202 0.065(4) 0.065(4) 0.099(5) -0.021(4) 0.050(4) 0.011(3) C203 0.055(3) 0.109(5) 0.047(3) 0.010(3) 0.027(3) 0.036(4) C204 0.045(4) 0.028(3) 0.041(3) -0.006(2) 0.021(3) 0.005(3) C205 0.064(5) 0.024(3) 0.046(4) -0.005(2) 0.030(4) 0.005(3) C206 0.046(2) 0.040(2) 0.048(3) 0.0038(19) 0.023(2) 0.019(2) C207 0.056(3) 0.035(2) 0.088(4) 0.016(2) 0.048(3) 0.018(2) C208 0.115(6) 0.083(4) 0.101(5) 0.058(4) 0.079(5) 0.077(4) C209 0.026(3) 0.041(3) 0.057(4) 0.002(3) 0.010(3) 0.002(3) C210 0.034(4) 0.066(6) 0.078(6) 0.006(5) 0.003(4) -0.011(4) C211 0.058(5) 0.043(4) 0.049(4) 0.007(3) 0.002(3) 0.020(4) C212 0.047(4) 0.049(4) 0.030(3) 0.012(3) 0.006(3) 0.010(3) Y1 0.04269(19) 0.01329(12) 0.01140(12) 0.00496(9) 0.00685(11) 0.01103(12) O01W 0.0414(17) 0.0220(13) 0.077(2) 0.0238(14) -0.0020(16) 0.0100(12) O02W 0.0340(14) 0.0423(15) 0.0277(12) 0.0248(11) 0.0101(10) 0.0134(12) O03W 0.0515(17) 0.0168(10) 0.0260(12) 0.0087(9) -0.0055(11) 0.0063(11) O04W 0.070(2) 0.0502(16) 0.0170(11) 0.0169(11) 0.0185(12) 0.0464(16) O05W 0.080(2) 0.0511(17) 0.0179(11) 0.0152(11) 0.0178(13) 0.0500(17) O06W 0.0574(17) 0.0153(10) 0.0190(11) 0.0069(8) 0.0068(11) 0.0084(11) O07W 0.0305(12) 0.0216(10) 0.0175(10) 0.0063(8) 0.0069(9) 0.0061(9) O08W 0.0379(13) 0.0203(10) 0.0149(9) 0.0056(8) 0.0051(9) 0.0102(10) O09W 0.0445(16) 0.0245(12) 0.0234(12) 0.0106(10) 0.0028(11) 0.0072(11) O10W 0.0419(15) 0.0233(11) 0.0241(12) 0.0061(9) 0.0086(11) 0.0093(11) O11W 0.0367(14) 0.0207(11) 0.0254(12) 0.0048(9) 0.0118(10) 0.0080(10) O12W 0.0473(16) 0.0238(12) 0.0246(12) 0.0054(10) 0.0088(11) 0.0073(11) O13W 0.0387(14) 0.0265(12) 0.0245(11) 0.0142(10) 0.0092(10) 0.0133(11) O14W 0.0419(17) 0.104(3) 0.0236(14) 0.0219(17) 0.0117(12) 0.0372(19) O15W 0.046(2) 0.063(2) 0.051(2) -0.0056(17) 0.0060(16) 0.0158(18) O16W 0.074(3) 0.065(3) 0.067(3) 0.029(2) 0.013(2) 0.015(2) O17W 0.071(2) 0.123(4) 0.065(2) 0.072(3) 0.047(2) 0.069(3) _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 O10 C11 1.367(4) . ? O10 H10 0.8500 . ? C11 C12 1.403(4) . ? C11 C16 1.405(4) . ? C12 C13 1.391(4) . ? C12 C10 1.521(4) . ? C13 C14 1.392(4) . ? C13 H13 0.9500 . ? C14 C15 1.391(4) . ? C14 S1 1.768(3) . ? C15 C16 1.387(4) . ? C15 H15 0.9500 . ? C16 C40 1.520(4) . ? S1 O13 1.443(3) . ? S1 O12 1.457(3) . ? S1 O11 1.460(3) . ? C10 C26 1.513(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O20 C21 1.344(4) . ? O20 H20 0.8500 . ? C21 C26 1.410(4) . ? C21 C22 1.411(4) . ? C22 C23 1.386(4) . ? C22 C20 1.520(4) . ? C23 C24 1.396(4) . ? C23 H23 0.9500 . ? C24 C25 1.392(5) . ? C24 S2 1.759(3) . ? C25 C26 1.384(5) . ? C25 H25 0.9500 . ? S2 O23 1.447(3) . ? S2 O22 1.463(4) . ? S2 O21 1.464(3) . ? C20 C36 1.517(4) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? O30 C31 1.339(4) . ? C31 C36 1.409(4) . ? C31 C32 1.418(5) . ? C32 C33 1.384(4) . ? C32 C30 1.514(5) . ? C33 C34 1.392(4) . ? C33 H33 0.9500 . ? C34 C35 1.401(4) . ? C34 S3 1.746(3) . ? C35 C36 1.389(4) . ? C35 H35 0.9500 . ? S3 O33 1.410(3) . ? S3 O35 1.422(3) . ? S3 O31 1.477(3) . ? S3 O34 1.485(3) . ? S3 O32 1.496(3) . ? S3 O36 1.503(3) . ? C30 C46 1.507(6) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O40 C41 1.353(4) . ? O40 H40 0.8500 . ? C41 C42 1.400(5) . ? C41 C46 1.411(4) . ? C42 C43 1.386(5) . ? C42 C40 1.523(4) . ? C43 C44 1.398(5) . ? C43 H43 0.9500 . ? C44 C45 1.381(6) . ? C44 S4 1.766(4) . ? C45 C46 1.392(6) . ? C45 H45 0.9500 . ? S4 O43 1.451(3) . ? S4 O42 1.462(3) . ? S4 O41 1.463(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? P1 C131 1.787(3) . ? P1 C121 1.796(3) . ? P1 C141 1.797(3) . ? P1 C111 1.800(3) . ? C111 C116 1.400(4) . ? C111 C112 1.402(4) . ? C112 C113 1.391(4) . ? C112 H112 0.9500 . ? C113 C114 1.391(4) . ? C113 H113 0.9500 . ? C114 C115 1.391(4) . ? C114 H114 0.9500 . ? C115 C116 1.390(4) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.394(4) . ? C121 C122 1.395(4) . ? C122 C123 1.389(4) . ? C122 H122 0.9500 . ? C123 C124 1.387(5) . ? C123 H123 0.9500 . ? C124 C125 1.384(5) . ? C124 H124 0.9500 . ? C125 C126 1.386(5) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C131 C136 1.392(4) . ? C131 C132 1.402(4) . ? C132 C133 1.392(5) . ? C132 H132 0.9500 . ? C133 C134 1.383(5) . ? C133 H133 0.9500 . ? C134 C135 1.382(5) . ? C134 H134 0.9500 . ? C135 C136 1.394(4) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C141 C146 1.400(4) . ? C141 C142 1.400(4) . ? C142 C143 1.390(4) . ? C142 H142 0.9500 . ? C143 C144 1.389(5) . ? C143 H143 0.9500 . ? C144 C145 1.390(5) . ? C144 H144 0.9500 . ? C145 C146 1.384(5) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? N1 C5 1.340(7) . ? N1 C1 1.346(7) . ? N1 C201 1.478(8) . ? C1 C2 1.355(9) . ? C1 H1 0.9500 . ? C2 C3 1.388(8) . ? C2 H2 0.9500 . ? C3 C4 1.351(7) . ? C3 H3 0.9500 . ? C4 C5 1.338(8) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C201 C202 1.455(11) . ? C201 H20C 0.9900 . ? C201 H20D 0.9900 . ? C202 C203 1.470(11) . ? C202 H20E 0.9900 . ? C202 H20F 0.9900 . ? C203 C204 1.552(8) . ? C203 C04' 1.576(12) . ? C203 H20G 0.9900 . ? C203 H20H 0.9900 . ? C203 H20U 0.9601 . ? C203 H20V 0.9601 . ? C204 C205 1.513(9) . ? C204 H20I 0.9900 . ? C204 H20J 0.9900 . ? C205 C206 1.525(8) . ? C205 H20K 0.9900 . ? C205 H20L 0.9900 . ? C04' C05' 1.507(12) . ? C04' H04A 0.9900 . ? C04' H04B 0.9900 . ? C05' C206 1.530(10) . ? C05' H05A 0.9900 . ? C05' H05B 0.9900 . ? C206 C207 1.479(7) . ? C206 H20M 0.9900 . ? C206 H20N 0.9900 . ? C206 H20W 0.9599 . ? C206 H20X 0.9600 . ? C207 C208 1.532(9) . ? C207 H20O 0.9900 . ? C207 H20P 0.9900 . ? C208 C209 1.537(9) . ? C208 C09' 1.599(11) . ? C208 H20Q 0.9900 . ? C208 H20R 0.9900 . ? C208 H21H 0.9600 . ? C208 H21I 0.9600 . ? C209 C210 1.529(9) . ? C209 H20S 0.9900 . ? C209 H20T 0.9900 . ? C210 C211 1.447(10) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C211 C212 1.513(9) . ? C211 H21C 0.9900 . ? C211 H21D 0.9900 . ? C212 H21E 0.9800 . ? C212 H21F 0.9800 . ? C212 H21G 0.9800 . ? C09' C10' 1.542(11) . ? C09' H09A 0.9900 . ? C09' H09B 0.9900 . ? C10' C11' 1.464(11) . ? C10' H10C 0.9900 . ? C10' H10D 0.9900 . ? C11' C12' 1.525(11) . ? C11' H11A 0.9900 . ? C11' H11B 0.9900 . ? C12' H12A 0.9800 . ? C12' H12B 0.9800 . ? C12' H12C 0.9800 . ? Y1 O07W 2.304(2) . ? Y1 O03W 2.310(3) . ? Y1 O06W 2.330(2) . ? Y1 O04W 2.336(2) . ? Y1 O01W 2.365(3) . ? Y1 O05W 2.378(3) . ? Y1 O08W 2.409(2) . ? Y1 O02W 2.420(2) . ? O01W H01Y 0.8500 . ? O01W H01Z 0.8500 . ? O02W H02Y 0.8499 . ? O02W H02Z 0.8500 . ? O03W H03Y 0.8499 . ? O03W H03Z 0.8499 . ? O04W H04Y 0.8500 . ? O04W H04Z 0.8500 . ? O05W H05Y 0.8501 . ? O05W H05Z 0.8500 . ? O06W H06Y 0.8501 . ? O06W H06Z 0.8501 . ? O07W H07Y 0.8500 . ? O07W H07Z 0.8500 . ? O08W H08Y 0.8499 . ? O08W H08Z 0.8500 . ? O09W H09Y 0.8500 . ? O09W H09Z 0.8501 . ? O10W H10Y 0.8500 . ? O10W H10Z 0.8500 . ? O11W H11Y 0.8501 . ? O11W H11Z 0.8499 . ? O12W H12Y 0.8501 . ? O12W H12Z 0.8499 . ? O13W H13Y 0.8499 . ? O13W H13Z 0.8500 . ? O14W H14Y 0.8500 . ? O14W H14Z 0.8500 . ? O15W H15Y 0.8500 . ? O15W H15Z 0.8501 . ? O16W H16Y 0.8501 . ? O16W H16Z 0.8500 . ? O17W H17Y 0.8499 . ? O17W H17Z 0.8500 . ? O18W H18Y 0.8500 . ? O18W H18Z 0.8500 . ? O19W H19Y 0.8500 . ? O19W H19Z 0.8500 . ? 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 C11 O10 H10 109.5 . . ? O10 C11 C12 118.6(3) . . ? O10 C11 C16 120.4(3) . . ? C12 C11 C16 121.0(3) . . ? C13 C12 C11 118.4(3) . . ? C13 C12 C10 119.3(3) . . ? C11 C12 C10 122.1(3) . . ? C12 C13 C14 120.9(3) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C15 C14 C13 120.2(3) . . ? C15 C14 S1 119.3(2) . . ? C13 C14 S1 120.5(2) . . ? C16 C15 C14 120.2(3) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C11 119.3(3) . . ? C15 C16 C40 119.0(3) . . ? C11 C16 C40 121.7(3) . . ? O13 S1 O12 113.37(16) . . ? O13 S1 O11 112.53(17) . . ? O12 S1 O11 111.39(16) . . ? O13 S1 C14 107.31(15) . . ? O12 S1 C14 105.55(15) . . ? O11 S1 C14 106.07(15) . . ? C26 C10 C12 108.9(2) . . ? C26 C10 H10A 109.9 . . ? C12 C10 H10A 109.9 . . ? C26 C10 H10B 109.9 . . ? C12 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? C21 O20 H20 109.5 . . ? O20 C21 C26 117.5(3) . . ? O20 C21 C22 121.5(3) . . ? C26 C21 C22 121.0(3) . . ? C23 C22 C21 118.5(3) . . ? C23 C22 C20 120.6(3) . . ? C21 C22 C20 120.9(3) . . ? C22 C23 C24 120.8(3) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C25 C24 C23 120.2(3) . . ? C25 C24 S2 120.6(2) . . ? C23 C24 S2 119.2(3) . . ? C26 C25 C24 120.6(3) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 118.8(3) . . ? C25 C26 C10 121.0(3) . . ? C21 C26 C10 120.0(3) . . ? O23 S2 O22 113.2(2) . . ? O23 S2 O21 112.8(2) . . ? O22 S2 O21 110.5(2) . . ? O23 S2 C24 106.76(17) . . ? O22 S2 C24 106.82(18) . . ? O21 S2 C24 106.28(18) . . ? C36 C20 C22 115.9(2) . . ? C36 C20 H20A 108.3 . . ? C22 C20 H20A 108.3 . . ? C36 C20 H20B 108.3 . . ? C22 C20 H20B 108.3 . . ? H20A C20 H20B 107.4 . . ? O30 C31 C36 120.9(3) . . ? O30 C31 C32 119.3(3) . . ? C36 C31 C32 119.8(3) . . ? C33 C32 C31 119.9(3) . . ? C33 C32 C30 120.3(3) . . ? C31 C32 C30 119.8(3) . . ? C32 C33 C34 120.5(3) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C33 C34 C35 119.7(3) . . ? C33 C34 S3 118.6(2) . . ? C35 C34 S3 121.6(2) . . ? C36 C35 C34 121.1(3) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C35 C36 C31 119.0(3) . . ? C35 C36 C20 120.6(3) . . ? C31 C36 C20 120.3(3) . . ? O33 S3 O35 120.6(3) . . ? O33 S3 O31 118.5(3) . . ? O35 S3 O31 78.1(3) . . ? O33 S3 O34 81.1(3) . . ? O35 S3 O34 112.9(3) . . ? O31 S3 O34 41.5(3) . . ? O33 S3 O32 112.4(3) . . ? O35 S3 O32 28.8(2) . . ? O31 S3 O32 105.6(3) . . ? O34 S3 O32 141.4(3) . . ? O33 S3 O36 25.3(3) . . ? O35 S3 O36 109.8(3) . . ? O31 S3 O36 142.4(3) . . ? O34 S3 O36 106.4(3) . . ? O32 S3 O36 92.3(3) . . ? O33 S3 C34 112.7(2) . . ? O35 S3 C34 116.9(2) . . ? O31 S3 C34 104.43(19) . . ? O34 S3 C34 106.0(2) . . ? O32 S3 C34 101.54(19) . . ? O36 S3 C34 104.0(2) . . ? C46 C30 C32 111.8(3) . . ? C46 C30 H30A 109.2 . . ? C32 C30 H30A 109.2 . . ? C46 C30 H30B 109.2 . . ? C32 C30 H30B 109.2 . . ? H30A C30 H30B 107.9 . . ? C41 O40 H40 109.5 . . ? O40 C41 C42 118.7(3) . . ? O40 C41 C46 120.9(3) . . ? C42 C41 C46 120.5(3) . . ? C43 C42 C41 119.6(3) . . ? C43 C42 C40 119.5(3) . . ? C41 C42 C40 120.8(3) . . ? C42 C43 C44 120.1(4) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.3(3) . . ? C45 C44 S4 121.1(3) . . ? C43 C44 S4 118.7(3) . . ? C44 C45 C46 120.9(3) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C45 C46 C41 118.7(4) . . ? C45 C46 C30 119.5(3) . . ? C41 C46 C30 121.8(3) . . ? O43 S4 O42 111.6(2) . . ? O43 S4 O41 112.00(18) . . ? O42 S4 O41 112.49(18) . . ? O43 S4 C44 108.30(17) . . ? O42 S4 C44 106.05(17) . . ? O41 S4 C44 105.9(2) . . ? C16 C40 C42 111.7(3) . . ? C16 C40 H40A 109.3 . . ? C42 C40 H40A 109.3 . . ? C16 C40 H40B 109.3 . . ? C42 C40 H40B 109.3 . . ? H40A C40 H40B 107.9 . . ? C131 P1 C121 109.71(14) . . ? C131 P1 C141 107.78(14) . . ? C121 P1 C141 108.83(14) . . ? C131 P1 C111 110.13(13) . . ? C121 P1 C111 107.79(14) . . ? C141 P1 C111 112.58(14) . . ? C116 C111 C112 120.1(3) . . ? C116 C111 P1 120.9(2) . . ? C112 C111 P1 118.9(2) . . ? C113 C112 C111 119.8(3) . . ? C113 C112 H112 120.1 . . ? C111 C112 H112 120.1 . . ? C114 C113 C112 119.9(3) . . ? C114 C113 H113 120.0 . . ? C112 C113 H113 120.0 . . ? C115 C114 C113 120.4(3) . . ? C115 C114 H114 119.8 . . ? C113 C114 H114 119.8 . . ? C116 C115 C114 120.2(3) . . ? C116 C115 H115 119.9 . . ? C114 C115 H115 119.9 . . ? C115 C116 C111 119.6(3) . . ? C115 C116 H116 120.2 . . ? C111 C116 H116 120.2 . . ? C126 C121 C122 120.2(3) . . ? C126 C121 P1 120.8(2) . . ? C122 C121 P1 118.9(2) . . ? C123 C122 C121 119.5(3) . . ? C123 C122 H122 120.3 . . ? C121 C122 H122 120.3 . . ? C124 C123 C122 120.1(3) . . ? C124 C123 H123 120.0 . . ? C122 C123 H123 120.0 . . ? C125 C124 C123 120.4(3) . . ? C125 C124 H124 119.8 . . ? C123 C124 H124 119.8 . . ? C124 C125 C126 120.1(3) . . ? C124 C125 H125 120.0 . . ? C126 C125 H125 120.0 . . ? C125 C126 C121 119.7(3) . . ? C125 C126 H126 120.1 . . ? C121 C126 H126 120.1 . . ? C136 C131 C132 120.4(3) . . ? C136 C131 P1 120.7(2) . . ? C132 C131 P1 118.9(2) . . ? C133 C132 C131 119.3(3) . . ? C133 C132 H132 120.4 . . ? C131 C132 H132 120.4 . . ? C134 C133 C132 120.1(3) . . ? C134 C133 H133 120.0 . . ? C132 C133 H133 120.0 . . ? C135 C134 C133 120.7(3) . . ? C135 C134 H134 119.6 . . ? C133 C134 H134 119.6 . . ? C134 C135 C136 120.0(3) . . ? C134 C135 H135 120.0 . . ? C136 C135 H135 120.0 . . ? C131 C136 C135 119.5(3) . . ? C131 C136 H136 120.3 . . ? C135 C136 H136 120.3 . . ? C146 C141 C142 120.1(3) . . ? C146 C141 P1 119.2(2) . . ? C142 C141 P1 120.5(2) . . ? C143 C142 C141 119.7(3) . . ? C143 C142 H142 120.2 . . ? C141 C142 H142 120.2 . . ? C144 C143 C142 120.0(3) . . ? C144 C143 H143 120.0 . . ? C142 C143 H143 120.0 . . ? C143 C144 C145 120.4(3) . . ? C143 C144 H144 119.8 . . ? C145 C144 H144 119.8 . . ? C146 C145 C144 120.3(3) . . ? C146 C145 H145 119.8 . . ? C144 C145 H145 119.8 . . ? C145 C146 C141 119.6(3) . . ? C145 C146 H146 120.2 . . ? C141 C146 H146 120.2 . . ? C5 N1 C1 119.8(5) . . ? C5 N1 C201 120.4(5) . . ? C1 N1 C201 119.8(5) . . ? N1 C1 C2 120.7(5) . . ? N1 C1 H1 119.7 . . ? C2 C1 H1 119.7 . . ? C1 C2 C3 118.4(5) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C4 C3 C2 120.2(5) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 119.2(5) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 N1 121.7(5) . . ? C4 C5 H5 119.1 . . ? N1 C5 H5 119.1 . . ? C202 C201 N1 112.8(5) . . ? C202 C201 H20C 109.0 . . ? N1 C201 H20C 109.0 . . ? C202 C201 H20D 109.0 . . ? N1 C201 H20D 109.0 . . ? H20C C201 H20D 107.8 . . ? C201 C202 C203 117.1(6) . . ? C201 C202 H20E 108.0 . . ? C203 C202 H20E 108.0 . . ? C201 C202 H20F 108.0 . . ? C203 C202 H20F 108.0 . . ? H20E C202 H20F 107.3 . . ? C202 C203 C204 106.3(6) . . ? C202 C203 H20G 110.5 . . ? C204 C203 H20G 110.5 . . ? C04' C203 H20G 105.8 . . ? C202 C203 H20H 110.5 . . ? C204 C203 H20H 110.5 . . ? H20G C203 H20H 108.7 . . ? C202 C203 H20U 102.8 . . ? C04' C203 H20U 103.0 . . ? C202 C203 H20V 101.5 . . ? C04' C203 H20V 101.9 . . ? H20U C203 H20V 104.9 . . ? C205 C204 C203 111.0(5) . . ? C205 C204 H20I 109.4 . . ? C203 C204 H20I 109.4 . . ? C205 C204 H20J 109.4 . . ? C203 C204 H20J 109.4 . . ? H20I C204 H20J 108.0 . . ? C204 C205 C206 112.4(5) . . ? C204 C205 H20K 109.1 . . ? C206 C205 H20K 109.1 . . ? C204 C205 H20L 109.1 . . ? C206 C205 H20L 109.1 . . ? H20K C205 H20L 107.8 . . ? C05' C04' C203 112.2(9) . . ? C05' C04' H04A 109.2 . . ? C203 C04' H04A 109.2 . . ? C05' C04' H04B 109.2 . . ? C203 C04' H04B 109.2 . . ? H04A C04' H04B 107.9 . . ? C04' C05' C206 111.5(8) . . ? C04' C05' H05A 109.3 . . ? C206 C05' H05A 109.3 . . ? C04' C05' H05B 109.3 . . ? C206 C05' H05B 109.3 . . ? H05A C05' H05B 108.0 . . ? C207 C206 C205 108.8(4) . . ? C207 C206 H20M 109.9 . . ? C205 C206 H20M 109.9 . . ? C207 C206 H20N 109.9 . . ? C205 C206 H20N 109.9 . . ? C05' C206 H20N 112.2 . . ? H20M C206 H20N 108.3 . . ? C207 C206 H20W 105.2 . . ? C05' C206 H20W 104.7 . . ? C207 C206 H20X 104.4 . . ? C05' C206 H20X 105.8 . . ? H20W C206 H20X 105.9 . . ? C206 C207 C208 113.9(4) . . ? C206 C207 H20O 108.8 . . ? C208 C207 H20O 108.8 . . ? C206 C207 H20P 108.8 . . ? C208 C207 H20P 108.8 . . ? H20O C207 H20P 107.7 . . ? C207 C208 H20Q 106.3 . . ? C209 C208 H20Q 106.3 . . ? C207 C208 H20R 106.3 . . ? C209 C208 H20R 106.3 . . ? H20Q C208 H20R 106.4 . . ? C207 C208 H21H 113.0 . . ? C209 C208 H21H 113.1 . . ? C09' C208 H21H 113.8 . . ? C207 C208 H21I 113.1 . . ? C09' C208 H21I 112.7 . . ? H21H C208 H21I 110.7 . . ? C210 C209 C208 112.1(7) . . ? C210 C209 H20S 109.2 . . ? C208 C209 H20S 109.2 . . ? C210 C209 H20T 109.2 . . ? C208 C209 H20T 109.2 . . ? H20S C209 H20T 107.9 . . ? C211 C210 C209 116.1(7) . . ? C211 C210 H21A 108.3 . . ? C209 C210 H21A 108.3 . . ? C211 C210 H21B 108.3 . . ? C209 C210 H21B 108.3 . . ? H21A C210 H21B 107.4 . . ? C210 C211 C212 112.4(6) . . ? C210 C211 H21C 109.1 . . ? C212 C211 H21C 109.1 . . ? C210 C211 H21D 109.1 . . ? C212 C211 H21D 109.1 . . ? H21C C211 H21D 107.9 . . ? C211 C212 H21E 109.5 . . ? C211 C212 H21F 109.5 . . ? H21E C212 H21F 109.5 . . ? C211 C212 H21G 109.5 . . ? H21E C212 H21G 109.5 . . ? H21F C212 H21G 109.5 . . ? C10' C09' C208 111.4(8) . . ? C10' C09' H09A 109.3 . . ? C208 C09' H09A 109.3 . . ? C10' C09' H09B 109.3 . . ? C208 C09' H09B 109.3 . . ? H09A C09' H09B 108.0 . . ? C11' C10' C09' 118.6(10) . . ? C11' C10' H10C 107.7 . . ? C09' C10' H10C 107.7 . . ? C11' C10' H10D 107.7 . . ? C09' C10' H10D 107.7 . . ? H10C C10' H10D 107.1 . . ? C10' C11' C12' 120.3(10) . . ? C10' C11' H11A 107.2 . . ? C12' C11' H11A 107.2 . . ? C10' C11' H11B 107.2 . . ? C12' C11' H11B 107.2 . . ? H11A C11' H11B 106.9 . . ? C11' C12' H12A 109.5 . . ? C11' C12' H12B 109.5 . . ? H12A C12' H12B 109.5 . . ? C11' C12' H12C 109.5 . . ? H12A C12' H12C 109.5 . . ? H12B C12' H12C 109.5 . . ? O07W Y1 O03W 86.85(10) . . ? O07W Y1 O06W 80.21(9) . . ? O03W Y1 O06W 145.26(10) . . ? O07W Y1 O04W 144.48(9) . . ? O03W Y1 O04W 92.31(11) . . ? O06W Y1 O04W 80.54(9) . . ? O07W Y1 O01W 89.45(11) . . ? O03W Y1 O01W 142.54(9) . . ? O06W Y1 O01W 69.87(9) . . ? O04W Y1 O01W 111.31(13) . . ? O07W Y1 O05W 144.58(9) . . ? O03W Y1 O05W 86.78(11) . . ? O06W Y1 O05W 121.59(11) . . ? O04W Y1 O05W 70.60(9) . . ? O01W Y1 O05W 75.08(11) . . ? O07W Y1 O08W 74.86(8) . . ? O03W Y1 O08W 72.82(9) . . ? O06W Y1 O08W 72.70(9) . . ? O04W Y1 O08W 71.02(9) . . ? O01W Y1 O08W 141.33(8) . . ? O05W Y1 O08W 135.34(9) . . ? O07W Y1 O02W 74.71(9) . . ? O03W Y1 O02W 72.22(9) . . ? O06W Y1 O02W 133.06(9) . . ? O04W Y1 O02W 138.38(9) . . ? O01W Y1 O02W 70.86(10) . . ? O05W Y1 O02W 70.16(9) . . ? O08W Y1 O02W 134.29(9) . . ? Y1 O01W H01Y 128.5 . . ? Y1 O01W H01Z 122.8 . . ? H01Y O01W H01Z 108.4 . . ? Y1 O02W H02Y 129.6 . . ? Y1 O02W H02Z 119.1 . . ? H02Y O02W H02Z 108.4 . . ? Y1 O03W H03Y 127.2 . . ? Y1 O03W H03Z 124.2 . . ? H03Y O03W H03Z 108.4 . . ? Y1 O04W H04Y 123.3 . . ? Y1 O04W H04Z 128.2 . . ? H04Y O04W H04Z 108.4 . . ? Y1 O05W H05Y 123.1 . . ? Y1 O05W H05Z 128.3 . . ? H05Y O05W H05Z 108.4 . . ? Y1 O06W H06Y 130.3 . . ? Y1 O06W H06Z 121.1 . . ? H06Y O06W H06Z 108.4 . . ? Y1 O07W H07Y 123.2 . . ? Y1 O07W H07Z 126.6 . . ? H07Y O07W H07Z 108.4 . . ? Y1 O08W H08Y 121.9 . . ? Y1 O08W H08Z 129.0 . . ? H08Y O08W H08Z 108.4 . . ? H09Y O09W H09Z 108.4 . . ? H10Y O10W H10Z 108.3 . . ? H11Y O11W H11Z 108.4 . . ? H12Y O12W H12Z 108.4 . . ? H13Y O13W H13Z 108.4 . . ? H14Y O14W H14Z 108.4 . . ? H15Y O15W H15Z 108.3 . . ? H16Y O16W H16Z 108.4 . . ? H17Y O17W H17Z 108.4 . . ? H18Y O18W H18Z 108.4 . . ? H18Y O18W H19Y 31.8 . . ? H18Z O18W H19Y 139.5 . . ? H18Y O19W H19Y 32.1 . . ? H18Y O19W H19Z 123.8 . . ? H19Y O19W H19Z 108.4 . . ? 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 O10 C11 C12 C13 177.2(3) . . . . ? C16 C11 C12 C13 -1.2(4) . . . . ? O10 C11 C12 C10 -8.9(4) . . . . ? C16 C11 C12 C10 172.6(3) . . . . ? C11 C12 C13 C14 2.3(4) . . . . ? C10 C12 C13 C14 -171.7(3) . . . . ? C12 C13 C14 C15 -1.9(5) . . . . ? C12 C13 C14 S1 174.8(2) . . . . ? C13 C14 C15 C16 0.3(5) . . . . ? S1 C14 C15 C16 -176.5(2) . . . . ? C14 C15 C16 C11 0.8(5) . . . . ? C14 C15 C16 C40 177.4(3) . . . . ? O10 C11 C16 C15 -178.7(3) . . . . ? C12 C11 C16 C15 -0.3(4) . . . . ? O10 C11 C16 C40 4.8(4) . . . . ? C12 C11 C16 C40 -176.8(3) . . . . ? C15 C14 S1 O13 -103.1(3) . . . . ? C13 C14 S1 O13 80.2(3) . . . . ? C15 C14 S1 O12 135.7(3) . . . . ? C13 C14 S1 O12 -41.0(3) . . . . ? C15 C14 S1 O11 17.4(3) . . . . ? C13 C14 S1 O11 -159.3(3) . . . . ? C13 C12 C10 C26 72.0(3) . . . . ? C11 C12 C10 C26 -101.8(3) . . . . ? O20 C21 C22 C23 176.3(3) . . . . ? C26 C21 C22 C23 -2.2(4) . . . . ? O20 C21 C22 C20 -0.8(4) . . . . ? C26 C21 C22 C20 -179.3(3) . . . . ? C21 C22 C23 C24 -0.3(5) . . . . ? C20 C22 C23 C24 176.8(3) . . . . ? C22 C23 C24 C25 1.6(5) . . . . ? C22 C23 C24 S2 179.7(3) . . . . ? C23 C24 C25 C26 -0.4(5) . . . . ? S2 C24 C25 C26 -178.4(3) . . . . ? C24 C25 C26 C21 -2.1(5) . . . . ? C24 C25 C26 C10 173.8(3) . . . . ? O20 C21 C26 C25 -175.2(3) . . . . ? C22 C21 C26 C25 3.4(4) . . . . ? O20 C21 C26 C10 8.9(4) . . . . ? C22 C21 C26 C10 -172.5(3) . . . . ? C12 C10 C26 C25 -90.2(3) . . . . ? C12 C10 C26 C21 85.6(3) . . . . ? C25 C24 S2 O23 -145.2(3) . . . . ? C23 C24 S2 O23 36.8(3) . . . . ? C25 C24 S2 O22 93.5(3) . . . . ? C23 C24 S2 O22 -84.6(3) . . . . ? C25 C24 S2 O21 -24.5(4) . . . . ? C23 C24 S2 O21 157.4(3) . . . . ? C23 C22 C20 C36 95.9(3) . . . . ? C21 C22 C20 C36 -87.0(3) . . . . ? O30 C31 C32 C33 179.6(3) . . . . ? C36 C31 C32 C33 0.4(5) . . . . ? O30 C31 C32 C30 -2.2(5) . . . . ? C36 C31 C32 C30 178.6(3) . . . . ? C31 C32 C33 C34 -0.5(5) . . . . ? C30 C32 C33 C34 -178.7(3) . . . . ? C32 C33 C34 C35 0.3(5) . . . . ? C32 C33 C34 S3 -178.1(3) . . . . ? C33 C34 C35 C36 0.1(4) . . . . ? S3 C34 C35 C36 178.4(2) . . . . ? C34 C35 C36 C31 -0.2(4) . . . . ? C34 C35 C36 C20 -177.9(3) . . . . ? O30 C31 C36 C35 -179.2(3) . . . . ? C32 C31 C36 C35 0.0(5) . . . . ? O30 C31 C36 C20 -1.5(4) . . . . ? C32 C31 C36 C20 177.7(3) . . . . ? C22 C20 C36 C35 -98.7(3) . . . . ? C22 C20 C36 C31 83.7(4) . . . . ? C33 C34 S3 O33 68.5(4) . . . . ? C35 C34 S3 O33 -109.9(3) . . . . ? C33 C34 S3 O35 -77.8(4) . . . . ? C35 C34 S3 O35 103.8(3) . . . . ? C33 C34 S3 O31 -161.6(3) . . . . ? C35 C34 S3 O31 20.1(4) . . . . ? C33 C34 S3 O34 155.4(3) . . . . ? C35 C34 S3 O34 -23.0(3) . . . . ? C33 C34 S3 O32 -51.9(3) . . . . ? C35 C34 S3 O32 129.7(3) . . . . ? C33 C34 S3 O36 43.4(4) . . . . ? C35 C34 S3 O36 -135.0(3) . . . . ? C33 C32 C30 C46 92.3(4) . . . . ? C31 C32 C30 C46 -85.9(4) . . . . ? O40 C41 C42 C43 -178.0(3) . . . . ? C46 C41 C42 C43 3.2(4) . . . . ? O40 C41 C42 C40 -1.7(4) . . . . ? C46 C41 C42 C40 179.5(3) . . . . ? C41 C42 C43 C44 -0.7(5) . . . . ? C40 C42 C43 C44 -177.1(3) . . . . ? C42 C43 C44 C45 -1.7(5) . . . . ? C42 C43 C44 S4 177.4(2) . . . . ? C43 C44 C45 C46 1.6(5) . . . . ? S4 C44 C45 C46 -177.4(2) . . . . ? C44 C45 C46 C41 0.8(5) . . . . ? C44 C45 C46 C30 178.8(3) . . . . ? O40 C41 C46 C45 178.0(3) . . . . ? C42 C41 C46 C45 -3.2(4) . . . . ? O40 C41 C46 C30 0.0(4) . . . . ? C42 C41 C46 C30 178.8(3) . . . . ? C32 C30 C46 C45 -90.9(4) . . . . ? C32 C30 C46 C41 87.1(4) . . . . ? C45 C44 S4 O43 -116.5(3) . . . . ? C43 C44 S4 O43 64.5(3) . . . . ? C45 C44 S4 O42 123.5(3) . . . . ? C43 C44 S4 O42 -55.5(3) . . . . ? C45 C44 S4 O41 3.8(3) . . . . ? C43 C44 S4 O41 -175.2(3) . . . . ? C15 C16 C40 C42 -79.1(4) . . . . ? C11 C16 C40 C42 97.4(3) . . . . ? C43 C42 C40 C16 97.8(4) . . . . ? C41 C42 C40 C16 -78.5(4) . . . . ? C131 P1 C111 C116 -16.2(3) . . . . ? C121 P1 C111 C116 -135.8(2) . . . . ? C141 P1 C111 C116 104.2(3) . . . . ? C131 P1 C111 C112 162.4(2) . . . . ? C121 P1 C111 C112 42.8(3) . . . . ? C141 P1 C111 C112 -77.3(3) . . . . ? C116 C111 C112 C113 -0.4(4) . . . . ? P1 C111 C112 C113 -179.0(2) . . . . ? C111 C112 C113 C114 -0.3(4) . . . . ? C112 C113 C114 C115 0.6(4) . . . . ? C113 C114 C115 C116 -0.2(5) . . . . ? C114 C115 C116 C111 -0.5(5) . . . . ? C112 C111 C116 C115 0.8(4) . . . . ? P1 C111 C116 C115 179.4(2) . . . . ? C131 P1 C121 C126 102.2(3) . . . . ? C141 P1 C121 C126 -15.5(3) . . . . ? C111 P1 C121 C126 -137.9(2) . . . . ? C131 P1 C121 C122 -74.8(3) . . . . ? C141 P1 C121 C122 167.5(2) . . . . ? C111 P1 C121 C122 45.1(3) . . . . ? C126 C121 C122 C123 0.0(5) . . . . ? P1 C121 C122 C123 177.0(3) . . . . ? C121 C122 C123 C124 -0.3(5) . . . . ? C122 C123 C124 C125 0.6(5) . . . . ? C123 C124 C125 C126 -0.6(5) . . . . ? C124 C125 C126 C121 0.3(5) . . . . ? C122 C121 C126 C125 0.0(5) . . . . ? P1 C121 C126 C125 -177.0(2) . . . . ? C121 P1 C131 C136 9.0(3) . . . . ? C141 P1 C131 C136 127.3(3) . . . . ? C111 P1 C131 C136 -109.5(3) . . . . ? C121 P1 C131 C132 -171.4(2) . . . . ? C141 P1 C131 C132 -53.1(3) . . . . ? C111 P1 C131 C132 70.1(3) . . . . ? C136 C131 C132 C133 1.3(5) . . . . ? P1 C131 C132 C133 -178.3(2) . . . . ? C131 C132 C133 C134 -0.6(5) . . . . ? C132 C133 C134 C135 -0.9(5) . . . . ? C133 C134 C135 C136 1.6(5) . . . . ? C132 C131 C136 C135 -0.6(5) . . . . ? P1 C131 C136 C135 179.0(2) . . . . ? C134 C135 C136 C131 -0.8(5) . . . . ? C131 P1 C141 C146 -26.9(3) . . . . ? C121 P1 C141 C146 92.0(3) . . . . ? C111 P1 C141 C146 -148.5(3) . . . . ? C131 P1 C141 C142 157.2(2) . . . . ? C121 P1 C141 C142 -83.9(3) . . . . ? C111 P1 C141 C142 35.5(3) . . . . ? C146 C141 C142 C143 -0.3(5) . . . . ? P1 C141 C142 C143 175.6(2) . . . . ? C141 C142 C143 C144 0.5(5) . . . . ? C142 C143 C144 C145 -0.3(5) . . . . ? C143 C144 C145 C146 -0.1(6) . . . . ? C144 C145 C146 C141 0.3(6) . . . . ? C142 C141 C146 C145 -0.1(5) . . . . ? P1 C141 C146 C145 -176.1(3) . . . . ? C5 N1 C1 C2 -2.4(8) . . . . ? C201 N1 C1 C2 176.2(6) . . . . ? N1 C1 C2 C3 0.7(9) . . . . ? C1 C2 C3 C4 2.7(9) . . . . ? C2 C3 C4 C5 -4.4(9) . . . . ? C3 C4 C5 N1 2.7(9) . . . . ? C1 N1 C5 C4 0.7(9) . . . . ? C201 N1 C5 C4 -177.8(6) . . . . ? C5 N1 C201 C202 -83.7(8) . . . . ? C1 N1 C201 C202 97.8(8) . . . . ? N1 C201 C202 C203 -70.0(8) . . . . ? C201 C202 C203 C204 -178.4(6) . . . . ? C201 C202 C203 C04' -147.5(10) . . . . ? C202 C203 C204 C205 174.7(5) . . . . ? C04' C203 C204 C205 25.4(10) . . . . ? C203 C204 C205 C206 -176.6(5) . . . . ? C202 C203 C04' C05' -88.1(16) . . . . ? C204 C203 C04' C05' -39.7(9) . . . . ? C203 C04' C05' C206 161.3(10) . . . . ? C204 C205 C206 C207 170.4(5) . . . . ? C204 C205 C206 C05' -50.1(11) . . . . ? C04' C05' C206 C207 80.5(13) . . . . ? C04' C05' C206 C205 28.3(10) . . . . ? C205 C206 C207 C208 -171.7(5) . . . . ? C05' C206 C207 C208 164.5(7) . . . . ? C206 C207 C208 C209 -177.4(5) . . . . ? C206 C207 C208 C09' 156.2(7) . . . . ? C207 C208 C209 C210 -72.7(8) . . . . ? C09' C208 C209 C210 -29.1(9) . . . . ? C208 C209 C210 C211 -76.3(10) . . . . ? C209 C210 C211 C212 -172.0(7) . . . . ? C207 C208 C09' C10' -171.4(10) . . . . ? C209 C208 C09' C10' 43.4(8) . . . . ? C208 C09' C10' C11' 178.6(10) . . . . ? C09' C10' C11' C12' -64.6(16) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H10 O40 0.85 1.87 2.692(3) 163.7 . O20 H20 O30 0.85 1.67 2.505(3) 165.2 . O40 H40 O30 0.85 1.64 2.481(4) 169.5 . O01W H01Y O36 0.85 1.86 2.638(6) 151.0 1_545 O01W H01Y O33 0.85 2.08 2.889(5) 158.2 1_545 O01W H01Z O21 0.85 1.90 2.747(4) 178.1 . O02W H02Y O12 0.85 1.88 2.716(4) 167.1 . O02W H02Z O22 0.85 2.03 2.866(4) 169.8 . O03W H03Y O09W 0.85 1.87 2.715(4) 177.3 2_676 O03W H03Z O10W 0.85 1.94 2.751(4) 158.4 . O04W H04Y O17W 0.85 1.87 2.696(4) 162.1 . O04W H04Z O34 0.85 1.88 2.699(5) 160.1 2_576 O04W H04Z O33 0.85 2.27 3.004(6) 145.0 2_576 O05W H05Y O22 0.85 1.94 2.782(4) 169.8 . O05W H05Z O34 0.85 1.92 2.724(5) 157.8 2_576 O05W H05Z O31 0.85 1.91 2.748(5) 167.0 2_576 O06W H06Y O35 0.85 1.85 2.668(5) 161.5 1_545 O06W H06Y O32 0.85 1.88 2.723(4) 174.9 1_545 O06W H06Z O19W 0.85 1.88 2.573(8) 138.3 2_666 O06W H06Z O18W 0.85 1.93 2.781(4) 176.4 2_666 O07W H07Y O12W 0.85 1.87 2.718(3) 177.7 . O07W H07Z O13W 0.85 1.85 2.693(4) 173.7 . O08W H08Y O14W 0.85 1.93 2.775(4) 173.9 . O08W H08Z O42 0.85 2.07 2.805(3) 143.6 2_676 O09W H09Y O42 0.85 1.96 2.783(4) 162.5 . O09W H09Z O11 0.85 1.89 2.725(4) 169.3 . O10W H10Y O12 0.85 1.98 2.801(3) 161.7 . O10W H10Z O15W 0.85 2.04 2.885(5) 178.6 2_676 O11W H11Y O41 0.85 1.99 2.840(4) 172.9 1_545 O11W H11Z O18W 0.85 1.85 2.684(4) 168.5 . O11W H11Z O19W 0.85 2.09 2.841(8) 147.4 . O12W H12Y O41 0.85 1.95 2.781(4) 164.8 1_545 O12W H12Z O32 0.85 2.22 2.995(5) 151.2 1_545 O13W H13Y O13 0.85 1.89 2.724(3) 166.4 . O13W H13Z O11W 0.85 1.88 2.697(4) 161.8 . O14W H14Y O11W 0.85 2.01 2.821(4) 159.3 . O14W H14Z O12W 0.85 2.01 2.854(4) 176.1 2_666 O15W H15Y O13W 0.85 1.92 2.771(4) 176.4 . O15W H15Z O09W 0.85 1.99 2.835(5) 176.5 2_676 O16W H16Y O21 0.85 1.73 2.571(6) 169.1 . O16W H16Z O36 0.85 2.07 2.890(6) 163.0 1_545 O16W H16Z O33 0.85 2.09 2.927(6) 169.0 1_545 O17W H17Y O43 0.85 1.89 2.738(5) 175.9 2_676 O17W H17Z O16W 0.85 1.81 2.658(6) 174.3 2_566 O18W H18Y O23 0.85 1.92 2.730(5) 158.3 1_655 O18W H18Z O17W 0.85 1.74 2.587(6) 172.1 2_666 O19W H19Y O23 0.85 2.05 2.897(8) 176.3 1_655 O19W H19Z O35 0.85 2.31 3.157(9) 178.5 2_676 _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.434 _refine_diff_density_min -1.773 _refine_diff_density_rms 0.104