# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Rajendra Rathore' _publ_contact_author_email RAJENDRA.RATHORE@MARQUETTE.EDU _publ_section_title ; Terphenyl Crowns: A new family of Receptors Containing Ethereal Canopies that direct potassium cation onto benzenoid platforms for the cation-pi interactions ; loop_ _publ_author_name 'Rajendra Rathore' 'Sergey V. Lindeman' 'Ruchi Shukla' # Attachment 'raj1v.cif' data_raj1v _database_code_depnum_ccdc_archive 'CCDC 738411' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 O5' _chemical_formula_weight 420.48 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.048(5) _cell_length_b 9.487(3) _cell_length_c 17.671(6) _cell_angle_alpha 90.00 _cell_angle_beta 97.031(5) _cell_angle_gamma 90.00 _cell_volume 2170.9(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8911 _cell_measurement_theta_min 2 _cell_measurement_theta_max 31 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9490 _exptl_absorpt_correction_T_max 0.9826 _exptl_absorpt_process_details ; SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24585 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0483 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 31.83 _reflns_number_total 6832 _reflns_number_gt 4927 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XS/SHELXTL v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+7.9387P] 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 SHELXL _refine_ls_extinction_coef 0.0096(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6832 _refine_ls_number_parameters 281 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1310 _refine_ls_R_factor_gt 0.1051 _refine_ls_wR_factor_ref 0.2779 _refine_ls_wR_factor_gt 0.2676 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.20026(16) 0.5407(3) 0.11255(13) 0.0335(6) Uani 1 1 d . . . O2 O 0.13881(18) 0.2601(3) 0.13758(13) 0.0375(7) Uani 1 1 d . . . O3 O 0.30178(17) 0.0586(3) 0.14076(14) 0.0322(6) Uani 1 1 d . . . O4 O 0.50806(17) -0.0425(3) 0.17184(13) 0.0324(6) Uani 1 1 d . . . O5 O 0.64907(18) 0.1553(3) 0.24867(14) 0.0319(5) Uani 1 1 d . . . C1 C 0.0947(2) 0.4951(5) 0.1045(2) 0.0387(9) Uani 1 1 d . . . H1A H 0.0738 0.4592 0.0523 0.046 Uiso 1 1 calc R . . H1B H 0.0488 0.5745 0.1142 0.046 Uiso 1 1 calc R . . C2 C 0.0878(3) 0.3815(5) 0.1614(2) 0.0441(11) Uani 1 1 d . . . H2A H 0.1208 0.4124 0.2121 0.053 Uiso 1 1 calc R . . H2B H 0.0145 0.3594 0.1654 0.053 Uiso 1 1 calc R . . C3 C 0.1655(3) 0.1625(5) 0.19723(19) 0.0411(10) Uani 1 1 d . . . H3A H 0.1040 0.1412 0.2230 0.049 Uiso 1 1 calc R . . H3B H 0.2191 0.2037 0.2353 0.049 Uiso 1 1 calc R . . C4 C 0.2048(3) 0.0313(5) 0.1658(2) 0.0388(9) Uani 1 1 d . . . H4A H 0.2121 -0.0429 0.2055 0.047 Uiso 1 1 calc R . . H4B H 0.1555 -0.0026 0.1226 0.047 Uiso 1 1 calc R . . C5 C 0.3412(3) -0.0570(4) 0.10375(19) 0.0335(8) Uani 1 1 d . . . H5A H 0.3029 -0.0685 0.0522 0.040 Uiso 1 1 calc R . . H5B H 0.3330 -0.1444 0.1330 0.040 Uiso 1 1 calc R . . C6 C 0.4534(3) -0.0318(4) 0.09776(18) 0.0313(7) Uani 1 1 d . . . H6A H 0.4794 -0.1027 0.0636 0.038 Uiso 1 1 calc R . . H6B H 0.4632 0.0631 0.0764 0.038 Uiso 1 1 calc R . . C7 C 0.6172(2) -0.0466(5) 0.1729(2) 0.0356(8) Uani 1 1 d . . . H7A H 0.6386 0.0141 0.1320 0.043 Uiso 1 1 calc R . . H7B H 0.6403 -0.1442 0.1645 0.043 Uiso 1 1 calc R . . C8 C 0.6644(2) 0.0056(4) 0.2494(2) 0.0345(8) Uani 1 1 d . . . H8A H 0.6303 -0.0385 0.2905 0.041 Uiso 1 1 calc R . . H8B H 0.7390 -0.0171 0.2577 0.041 Uiso 1 1 calc R . . C11 C 0.6478(2) 0.2217(4) 0.31679(17) 0.0291(7) Uani 1 1 d . . . C12 C 0.6990(3) 0.1701(5) 0.3857(2) 0.0427(10) Uani 1 1 d . . . H12A H 0.7354 0.0832 0.3869 0.051 Uiso 1 1 calc R . . C13 C 0.6959(3) 0.2477(6) 0.4518(2) 0.0555(14) Uani 1 1 d . . . H13A H 0.7292 0.2123 0.4988 0.067 Uiso 1 1 calc R . . C14 C 0.6456(4) 0.3745(6) 0.4505(2) 0.0564(14) Uani 1 1 d . . . H14A H 0.6447 0.4271 0.4962 0.068 Uiso 1 1 calc R . . C15 C 0.5957(3) 0.4258(6) 0.3820(2) 0.0434(10) Uani 1 1 d . . . H15A H 0.5611 0.5139 0.3812 0.052 Uiso 1 1 calc R . . C16 C 0.5959(2) 0.3502(4) 0.31459(17) 0.0294(7) Uani 1 1 d . . . C21 C 0.5371(2) 0.4045(4) 0.24333(16) 0.0241(6) Uani 1 1 d . . . C22 C 0.5553(2) 0.5384(4) 0.21657(16) 0.0253(6) Uani 1 1 d . . . H22A H 0.6096 0.5937 0.2422 0.030 Uiso 1 1 calc R . . C23 C 0.4954(2) 0.5929(4) 0.15279(17) 0.0249(6) Uani 1 1 d . . . H23A H 0.5111 0.6832 0.1339 0.030 Uiso 1 1 calc R . . C24 C 0.4123(2) 0.5160(4) 0.11619(15) 0.0230(6) Uani 1 1 d . . . C25 C 0.3942(2) 0.3826(4) 0.14252(16) 0.0259(6) Uani 1 1 d . . . H25A H 0.3380 0.3292 0.1181 0.031 Uiso 1 1 calc R . . C26 C 0.4567(2) 0.3250(4) 0.20403(16) 0.0265(7) Uani 1 1 d . . . H26A H 0.4449 0.2312 0.2196 0.032 Uiso 1 1 calc R . . C31 C 0.3468(2) 0.5818(4) 0.05060(16) 0.0254(6) Uani 1 1 d . . . C32 C 0.3905(2) 0.6366(4) -0.01092(17) 0.0278(7) Uani 1 1 d . . . H32A H 0.4632 0.6315 -0.0111 0.033 Uiso 1 1 calc R . . C33 C 0.3302(3) 0.6986(4) -0.07214(18) 0.0339(8) Uani 1 1 d . . . H33A H 0.3612 0.7310 -0.1149 0.041 Uiso 1 1 calc R . . C34 C 0.2257(3) 0.7128(4) -0.07070(18) 0.0360(8) Uani 1 1 d . . . H34A H 0.1848 0.7585 -0.1116 0.043 Uiso 1 1 calc R . . C35 C 0.1795(3) 0.6605(4) -0.00963(19) 0.0348(8) Uani 1 1 d . . . H35A H 0.1071 0.6704 -0.0090 0.042 Uiso 1 1 calc R . . C36 C 0.2393(2) 0.5935(4) 0.05058(17) 0.0301(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0131(9) 0.0634(18) 0.0234(11) -0.0043(11) -0.0004(8) -0.0023(10) O2 0.0203(10) 0.0701(19) 0.0230(11) -0.0069(12) 0.0057(8) 0.0012(12) O3 0.0179(10) 0.0497(15) 0.0287(12) -0.0001(11) 0.0016(8) -0.0056(10) O4 0.0160(9) 0.0565(16) 0.0243(11) 0.0060(11) 0.0014(8) -0.0022(10) O5 0.0258(11) 0.0422(14) 0.0272(11) 0.0093(10) 0.0007(9) 0.0031(10) C1 0.0115(12) 0.066(3) 0.0376(18) -0.0159(18) 0.0009(11) 0.0008(14) C2 0.0181(14) 0.082(3) 0.0345(18) -0.018(2) 0.0111(13) -0.0058(17) C3 0.0306(16) 0.074(3) 0.0214(15) -0.0021(17) 0.0119(12) -0.0183(18) C4 0.0248(15) 0.068(3) 0.0240(15) -0.0004(16) 0.0038(12) -0.0167(17) C5 0.0267(15) 0.053(2) 0.0198(14) -0.0018(14) -0.0029(11) 0.0001(15) C6 0.0281(15) 0.046(2) 0.0203(14) 0.0054(14) 0.0040(11) 0.0013(14) C7 0.0164(13) 0.047(2) 0.045(2) 0.0003(17) 0.0089(13) -0.0018(13) C8 0.0146(12) 0.0409(19) 0.046(2) 0.0128(16) -0.0024(12) -0.0002(13) C11 0.0154(12) 0.050(2) 0.0207(14) 0.0094(13) -0.0043(10) -0.0080(13) C12 0.0274(16) 0.062(3) 0.0344(18) 0.0229(18) -0.0142(13) -0.0165(17) C13 0.047(2) 0.088(4) 0.0258(18) 0.026(2) -0.0180(16) -0.028(2) C14 0.059(3) 0.089(4) 0.0165(16) 0.0048(19) -0.0123(16) -0.028(3) C15 0.0332(17) 0.075(3) 0.0206(15) -0.0004(17) -0.0039(13) -0.0171(19) C16 0.0167(12) 0.054(2) 0.0162(12) 0.0038(13) -0.0022(9) -0.0102(13) C21 0.0114(10) 0.0464(18) 0.0144(12) 0.0001(12) 0.0014(9) -0.0022(11) C22 0.0116(11) 0.0460(19) 0.0181(12) -0.0035(12) 0.0008(9) -0.0007(11) C23 0.0142(11) 0.0410(17) 0.0194(13) -0.0002(12) 0.0014(9) 0.0016(12) C24 0.0128(11) 0.0428(18) 0.0134(11) 0.0002(11) 0.0009(8) 0.0014(11) C25 0.0149(11) 0.0470(19) 0.0149(12) 0.0011(12) -0.0013(9) -0.0047(12) C26 0.0150(11) 0.0478(19) 0.0159(12) 0.0016(13) -0.0013(9) -0.0029(12) C31 0.0174(12) 0.0427(18) 0.0154(12) -0.0011(12) -0.0014(9) 0.0041(12) C32 0.0259(14) 0.0409(18) 0.0167(13) -0.0008(12) 0.0028(10) 0.0003(13) C33 0.0445(19) 0.0413(19) 0.0149(13) -0.0012(13) -0.0008(12) 0.0000(16) C34 0.0405(18) 0.047(2) 0.0173(14) -0.0001(14) -0.0114(13) 0.0051(16) C35 0.0238(14) 0.051(2) 0.0259(15) -0.0068(15) -0.0107(12) 0.0038(15) C36 0.0180(13) 0.052(2) 0.0188(13) -0.0067(14) -0.0026(10) 0.0021(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C36 1.358(4) . ? O1 C1 1.434(4) . ? O2 C3 1.414(5) . ? O2 C2 1.419(5) . ? O3 C5 1.407(5) . ? O3 C4 1.415(4) . ? O4 C6 1.415(4) . ? O4 C7 1.423(4) . ? O5 C11 1.360(4) . ? O5 C8 1.434(5) . ? C1 C2 1.483(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.480(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.500(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.499(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C11 C16 1.393(5) . ? C11 C12 1.403(4) . ? C12 C13 1.386(7) . ? C12 H12A 0.9500 . ? C13 C14 1.369(8) . ? C13 H13A 0.9500 . ? C14 C15 1.391(5) . ? C14 H14A 0.9500 . ? C15 C16 1.390(5) . ? C15 H15A 0.9500 . ? C16 C21 1.484(4) . ? C21 C22 1.386(5) . ? C21 C26 1.405(4) . ? C22 C23 1.391(4) . ? C22 H22A 0.9500 . ? C23 C24 1.398(4) . ? C23 H23A 0.9500 . ? C24 C25 1.379(5) . ? C24 C31 1.490(4) . ? C25 C26 1.388(4) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C31 C32 1.389(4) . ? C31 C36 1.408(4) . ? C32 C33 1.388(4) . ? C32 H32A 0.9500 . ? C33 C34 1.373(5) . ? C33 H33A 0.9500 . ? C34 C35 1.391(5) . ? C34 H34A 0.9500 . ? C35 C36 1.393(5) . ? C35 H35A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C36 O1 C1 118.8(3) . . ? C3 O2 C2 113.1(3) . . ? C5 O3 C4 113.2(3) . . ? C6 O4 C7 113.8(3) . . ? C11 O5 C8 117.9(3) . . ? O1 C1 C2 106.8(3) . . ? O1 C1 H1A 110.4 . . ? C2 C1 H1A 110.4 . . ? O1 C1 H1B 110.4 . . ? C2 C1 H1B 110.4 . . ? H1A C1 H1B 108.6 . . ? O2 C2 C1 108.7(3) . . ? O2 C2 H2A 110.0 . . ? C1 C2 H2A 110.0 . . ? O2 C2 H2B 110.0 . . ? C1 C2 H2B 110.0 . . ? H2A C2 H2B 108.3 . . ? O2 C3 C4 109.6(3) . . ? O2 C3 H3A 109.7 . . ? C4 C3 H3A 109.7 . . ? O2 C3 H3B 109.7 . . ? C4 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? O3 C4 C3 109.1(3) . . ? O3 C4 H4A 109.9 . . ? C3 C4 H4A 109.9 . . ? O3 C4 H4B 109.9 . . ? C3 C4 H4B 109.9 . . ? H4A C4 H4B 108.3 . . ? O3 C5 C6 108.9(3) . . ? O3 C5 H5A 109.9 . . ? C6 C5 H5A 109.9 . . ? O3 C5 H5B 109.9 . . ? C6 C5 H5B 109.9 . . ? H5A C5 H5B 108.3 . . ? O4 C6 C5 108.0(3) . . ? O4 C6 H6A 110.1 . . ? C5 C6 H6A 110.1 . . ? O4 C6 H6B 110.1 . . ? C5 C6 H6B 110.1 . . ? H6A C6 H6B 108.4 . . ? O4 C7 C8 107.6(3) . . ? O4 C7 H7A 110.2 . . ? C8 C7 H7A 110.2 . . ? O4 C7 H7B 110.2 . . ? C8 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? O5 C8 C7 106.1(3) . . ? O5 C8 H8A 110.5 . . ? C7 C8 H8A 110.5 . . ? O5 C8 H8B 110.5 . . ? C7 C8 H8B 110.5 . . ? H8A C8 H8B 108.7 . . ? O5 C11 C16 116.0(3) . . ? O5 C11 C12 123.4(4) . . ? C16 C11 C12 120.5(4) . . ? C13 C12 C11 119.1(4) . . ? C13 C12 H12A 120.5 . . ? C11 C12 H12A 120.5 . . ? C14 C13 C12 121.1(4) . . ? C14 C13 H13A 119.5 . . ? C12 C13 H13A 119.5 . . ? C13 C14 C15 119.6(4) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C14 C15 C16 121.1(5) . . ? C14 C15 H15A 119.5 . . ? C16 C15 H15A 119.5 . . ? C11 C16 C15 118.6(3) . . ? C11 C16 C21 121.8(3) . . ? C15 C16 C21 119.5(4) . . ? C22 C21 C26 118.2(3) . . ? C22 C21 C16 121.0(3) . . ? C26 C21 C16 120.7(3) . . ? C21 C22 C23 121.0(3) . . ? C21 C22 H22A 119.5 . . ? C23 C22 H22A 119.5 . . ? C22 C23 C24 120.5(3) . . ? C22 C23 H23A 119.7 . . ? C24 C23 H23A 119.7 . . ? C25 C24 C23 118.6(3) . . ? C25 C24 C31 122.8(3) . . ? C23 C24 C31 118.7(3) . . ? C24 C25 C26 121.1(3) . . ? C24 C25 H25A 119.4 . . ? C26 C25 H25A 119.4 . . ? C25 C26 C21 120.5(3) . . ? C25 C26 H26A 119.8 . . ? C21 C26 H26A 119.8 . . ? C32 C31 C36 118.3(3) . . ? C32 C31 C24 121.0(3) . . ? C36 C31 C24 120.7(3) . . ? C31 C32 C33 121.4(3) . . ? C31 C32 H32A 119.3 . . ? C33 C32 H32A 119.3 . . ? C34 C33 C32 119.7(3) . . ? C34 C33 H33A 120.1 . . ? C32 C33 H33A 120.1 . . ? C33 C34 C35 120.4(3) . . ? C33 C34 H34A 119.8 . . ? C35 C34 H34A 119.8 . . ? C36 C35 C34 120.0(3) . . ? C36 C35 H35A 120.0 . . ? C34 C35 H35A 120.0 . . ? O1 C36 C35 123.6(3) . . ? O1 C36 C31 116.3(3) . . ? C35 C36 C31 120.1(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 C36 O1 C1 C2 151.0(3) . . . . ? C3 O2 C2 C1 161.2(3) . . . . ? O1 C1 C2 O2 -70.8(4) . . . . ? C2 O2 C3 C4 172.2(3) . . . . ? C5 O3 C4 C3 -174.7(3) . . . . ? O2 C3 C4 O3 69.2(4) . . . . ? C4 O3 C5 C6 -165.5(3) . . . . ? C7 O4 C6 C5 169.0(3) . . . . ? O3 C5 C6 O4 70.4(4) . . . . ? C6 O4 C7 C8 155.4(3) . . . . ? C11 O5 C8 C7 155.5(3) . . . . ? O4 C7 C8 O5 -74.2(4) . . . . ? C8 O5 C11 C16 -156.5(3) . . . . ? C8 O5 C11 C12 26.4(4) . . . . ? O5 C11 C12 C13 178.0(3) . . . . ? C16 C11 C12 C13 1.0(5) . . . . ? C11 C12 C13 C14 -1.3(6) . . . . ? C12 C13 C14 C15 0.7(7) . . . . ? C13 C14 C15 C16 0.2(6) . . . . ? O5 C11 C16 C15 -177.3(3) . . . . ? C12 C11 C16 C15 -0.1(5) . . . . ? O5 C11 C16 C21 5.6(4) . . . . ? C12 C11 C16 C21 -177.2(3) . . . . ? C14 C15 C16 C11 -0.5(5) . . . . ? C14 C15 C16 C21 176.7(3) . . . . ? C11 C16 C21 C22 -126.8(3) . . . . ? C15 C16 C21 C22 56.1(4) . . . . ? C11 C16 C21 C26 57.4(4) . . . . ? C15 C16 C21 C26 -119.6(4) . . . . ? C26 C21 C22 C23 0.3(4) . . . . ? C16 C21 C22 C23 -175.5(3) . . . . ? C21 C22 C23 C24 2.8(4) . . . . ? C22 C23 C24 C25 -3.0(4) . . . . ? C22 C23 C24 C31 176.8(3) . . . . ? C23 C24 C25 C26 0.1(4) . . . . ? C31 C24 C25 C26 -179.7(3) . . . . ? C24 C25 C26 C21 3.1(5) . . . . ? C22 C21 C26 C25 -3.3(4) . . . . ? C16 C21 C26 C25 172.6(3) . . . . ? C25 C24 C31 C32 -126.9(4) . . . . ? C23 C24 C31 C32 53.3(4) . . . . ? C25 C24 C31 C36 55.0(5) . . . . ? C23 C24 C31 C36 -124.8(3) . . . . ? C36 C31 C32 C33 -1.6(5) . . . . ? C24 C31 C32 C33 -179.7(3) . . . . ? C31 C32 C33 C34 3.3(6) . . . . ? C32 C33 C34 C35 -2.5(6) . . . . ? C33 C34 C35 C36 0.1(6) . . . . ? C1 O1 C36 C35 27.8(5) . . . . ? C1 O1 C36 C31 -154.3(3) . . . . ? C34 C35 C36 O1 179.4(4) . . . . ? C34 C35 C36 C31 1.6(6) . . . . ? C32 C31 C36 O1 -178.8(3) . . . . ? C24 C31 C36 O1 -0.7(5) . . . . ? C32 C31 C36 C35 -0.9(5) . . . . ? C24 C31 C36 C35 177.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.920 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.465 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.087 # Attachment 'raj3sa.cif' data_raj3sa _database_code_depnum_ccdc_archive 'CCDC 738412' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H48 B K O5' _chemical_formula_weight 778.79 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' B B 0.0090 0.0039 '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' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.1774(5) _cell_length_b 15.6866(6) _cell_length_c 19.6322(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.300(2) _cell_angle_gamma 90.00 _cell_volume 4046.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9444 _cell_measurement_theta_min 3 _cell_measurement_theta_max 61 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.278 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1648 _exptl_absorpt_coefficient_mu 1.531 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4602 _exptl_absorpt_correction_T_max 0.5795 _exptl_absorpt_process_details ; Numerical (based on real shape of the crystal) absorption correction followed by: SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25942 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0125 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 61.49 _reflns_number_total 6139 _reflns_number_gt 5989 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XS/SHELXTL v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.5411P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00185(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6139 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0284 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0774 _refine_ls_wR_factor_gt 0.0769 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.73195(2) 0.779076(18) -0.004773(14) 0.02382(10) Uani 1 1 d . A . O1 O 0.57671(6) 0.64738(6) 0.01014(4) 0.0197(2) Uani 1 1 d . A . C1 C 0.48705(10) 0.66390(9) -0.03492(7) 0.0208(3) Uani 1 1 d . . . C2 C 0.51622(11) 0.71301(9) -0.09598(7) 0.0238(3) Uani 1 1 d . A . O2 O 0.55017(7) 0.79612(6) -0.07565(4) 0.0220(2) Uani 1 1 d . A . C3 C 0.54937(11) 0.85477(10) -0.13173(7) 0.0272(3) Uani 1 1 d . . . C4 C 0.59971(11) 0.93557(9) -0.10590(8) 0.0266(3) Uani 1 1 d . A . O3 O 0.70457(7) 0.92138(6) -0.08505(5) 0.0238(2) Uani 1 1 d . A . C5 C 0.76990(11) 0.93088(10) -0.13936(8) 0.0278(3) Uani 1 1 d . . . C6 C 0.86430(12) 0.88027(10) -0.12278(9) 0.0319(4) Uani 0.854(6) 1 d P A 1 H6A H 0.9180(14) 0.8930(11) -0.1545(9) 0.023(4) Uiso 0.854(6) 1 d P A 1 H6B H 0.8918(13) 0.8941(11) -0.0778(9) 0.016(4) Uiso 0.854(6) 1 d P A 1 O4 O 0.83331(11) 0.79188(7) -0.12755(9) 0.0249(5) Uani 0.854(6) 1 d P A 1 C7 C 0.91705(18) 0.73515(12) -0.13152(10) 0.0291(6) Uani 0.854(6) 1 d P A 1 H7A H 0.9663(14) 0.7423(12) -0.0899(10) 0.028(5) Uiso 0.854(6) 1 d P A 1 H7B H 0.9551(15) 0.7466(13) -0.1714(11) 0.035(5) Uiso 0.854(6) 1 d P A 1 C8 C 0.87668(12) 0.64651(10) -0.13603(8) 0.0301(3) Uani 0.854(6) 1 d P A 1 H8A H 0.8253(16) 0.6411(12) -0.1773(11) 0.037(5) Uiso 0.854(6) 1 d P A 1 H8B H 0.9277(15) 0.6039(13) -0.1428(10) 0.031(5) Uiso 0.854(6) 1 d P A 1 C6A C 0.86430(12) 0.88027(10) -0.12278(9) 0.0319(4) Uani 0.146(6) 1 d P A 2 H6A1 H 0.8984 0.8754 -0.1659 0.038 Uiso 0.146(6) 1 calc PR A 2 H6A2 H 0.9090 0.9161 -0.0918 0.038 Uiso 0.146(6) 1 calc PR A 2 O4A O 0.8663(7) 0.7942(5) -0.0924(6) 0.028(3) Uiso 0.146(6) 1 d P A 2 C7A C 0.8624(13) 0.7427(8) -0.1493(7) 0.030(3) Uiso 0.146(6) 1 d P A 2 H7A1 H 0.9156 0.7618 -0.1788 0.036 Uiso 0.146(6) 1 calc PR A 2 H7A2 H 0.7958 0.7513 -0.1751 0.036 Uiso 0.146(6) 1 calc PR A 2 C8A C 0.87668(12) 0.64651(10) -0.13603(8) 0.0301(3) Uani 0.146(6) 1 d P A 2 H8A1 H 0.8486 0.6130 -0.1758 0.036 Uiso 0.146(6) 1 calc PR A 2 H8A2 H 0.9497 0.6324 -0.1271 0.036 Uiso 0.146(6) 1 calc PR A 2 O5 O 0.82224(8) 0.62894(6) -0.07722(5) 0.0282(2) Uani 1 1 d . A . C11 C 0.74631(9) 0.62980(8) 0.10775(6) 0.0171(3) Uani 1 1 d . A . C12 C 0.76643(10) 0.69763(8) 0.15329(7) 0.0209(3) Uani 1 1 d . A . C13 C 0.85477(11) 0.74538(9) 0.15288(7) 0.0241(3) Uani 1 1 d . . . C14 C 0.92594(11) 0.72548(9) 0.10657(7) 0.0231(3) Uani 1 1 d . A . C15 C 0.90856(10) 0.65758(8) 0.06245(7) 0.0203(3) Uani 1 1 d . A . C16 C 0.81916(9) 0.60855(8) 0.06193(6) 0.0170(3) Uani 1 1 d . A . C21 C 0.64759(9) 0.58380(8) 0.11279(6) 0.0174(3) Uani 1 1 d . . . C22 C 0.56268(10) 0.59640(8) 0.06608(6) 0.0179(3) Uani 1 1 d . A . C23 C 0.46936(10) 0.55945(9) 0.07805(7) 0.0208(3) Uani 1 1 d . . . C24 C 0.46030(10) 0.50977(9) 0.13594(7) 0.0222(3) Uani 1 1 d . A . C25 C 0.54318(10) 0.49595(9) 0.18229(7) 0.0229(3) Uani 1 1 d . . . C26 C 0.63547(10) 0.53359(8) 0.17024(7) 0.0204(3) Uani 1 1 d . A . C31 C 0.80804(9) 0.53431(8) 0.01454(6) 0.0178(3) Uani 1 1 d . . . C32 C 0.81642(10) 0.54556(9) -0.05574(7) 0.0209(3) Uani 1 1 d . A . C33 C 0.81614(10) 0.47613(9) -0.09952(7) 0.0249(3) Uani 1 1 d . . . C34 C 0.80777(10) 0.39401(9) -0.07347(7) 0.0242(3) Uani 1 1 d . A . C35 C 0.79878(10) 0.38128(9) -0.00438(7) 0.0235(3) Uani 1 1 d . . . C36 C 0.79879(10) 0.45115(9) 0.03908(7) 0.0203(3) Uani 1 1 d . A . B1 B 0.77580(11) 1.06806(9) 0.14683(7) 0.0170(3) Uani 1 1 d . . . C11A C 0.69712(9) 0.98546(8) 0.14544(6) 0.0165(3) Uani 1 1 d . A . C12A C 0.64027(10) 0.95687(8) 0.08651(7) 0.0197(3) Uani 1 1 d . . . C13A C 0.57421(10) 0.88734(9) 0.08685(7) 0.0233(3) Uani 1 1 d . A . C14A C 0.56282(10) 0.84290(9) 0.14651(7) 0.0242(3) Uani 1 1 d . . . C15A C 0.61852(10) 0.86833(9) 0.20601(7) 0.0225(3) Uani 1 1 d . A . C16A C 0.68456(10) 0.93730(8) 0.20476(7) 0.0190(3) Uani 1 1 d . . . C21A C 0.88303(9) 1.03669(8) 0.18804(6) 0.0164(3) Uani 1 1 d . . . C22A C 0.92927(10) 0.95969(8) 0.17034(6) 0.0179(3) Uani 1 1 d . . . C23A C 1.01651(10) 0.92756(9) 0.20554(7) 0.0199(3) Uani 1 1 d . . . C24A C 1.06178(10) 0.97238(9) 0.26075(7) 0.0230(3) Uani 1 1 d . . . C25A C 1.01959(10) 1.04886(9) 0.27929(7) 0.0243(3) Uani 1 1 d . . . C26A C 0.93211(10) 1.08008(9) 0.24347(7) 0.0197(3) Uani 1 1 d . . . C31A C 0.79167(9) 1.09773(8) 0.06804(6) 0.0167(3) Uani 1 1 d . . . C32A C 0.71258(10) 1.13941(8) 0.02880(7) 0.0188(3) Uani 1 1 d . . . C33A C 0.72083(10) 1.16370(8) -0.03870(7) 0.0207(3) Uani 1 1 d . . . C34A C 0.81015(11) 1.14812(9) -0.07001(7) 0.0224(3) Uani 1 1 d . . . C35A C 0.88957(10) 1.10746(9) -0.03298(7) 0.0233(3) Uani 1 1 d . . . C36A C 0.87974(10) 1.08256(8) 0.03440(7) 0.0190(3) Uani 1 1 d . . . C41A C 0.73173(9) 1.14921(8) 0.18915(6) 0.0169(3) Uani 1 1 d . . . C42A C 0.75836(10) 1.23368(9) 0.17470(7) 0.0215(3) Uani 1 1 d . . . C43A C 0.72680(10) 1.30291(9) 0.21219(7) 0.0249(3) Uani 1 1 d . . . C44A C 0.66802(10) 1.29060(9) 0.26700(7) 0.0233(3) Uani 1 1 d . . . C45A C 0.64131(11) 1.20805(9) 0.28335(7) 0.0236(3) Uani 1 1 d . . . C46A C 0.67219(10) 1.13977(9) 0.24502(7) 0.0195(3) Uani 1 1 d . . . H1A H 0.4374(11) 0.6965(9) -0.0097(7) 0.017(3) Uiso 1 1 d . . . H1B H 0.4562(11) 0.6099(10) -0.0501(7) 0.020(4) Uiso 1 1 d . . . H2A H 0.4570(12) 0.7166(9) -0.1275(8) 0.026(4) Uiso 1 1 d . . . H2B H 0.5691(12) 0.6835(10) -0.1181(8) 0.024(4) Uiso 1 1 d . . . H3A H 0.5847(12) 0.8285(10) -0.1698(9) 0.031(4) Uiso 1 1 d . . . H3B H 0.4808(14) 0.8653(11) -0.1496(9) 0.037(4) Uiso 1 1 d . . . H4A H 0.5924(12) 0.9807(11) -0.1419(8) 0.031(4) Uiso 1 1 d . . . H4B H 0.5665(12) 0.9565(10) -0.0641(8) 0.030(4) Uiso 1 1 d . . . H5A H 0.7867(12) 0.9917(11) -0.1453(8) 0.033(4) Uiso 1 1 d . . . H5B H 0.7355(12) 0.9091(10) -0.1837(9) 0.031(4) Uiso 1 1 d . . . H12 H 0.7171(12) 0.7108(10) 0.1865(8) 0.026(4) Uiso 1 1 d . . . H13 H 0.8658(12) 0.7925(11) 0.1849(8) 0.029(4) Uiso 1 1 d . . . H14 H 0.9867(13) 0.7583(10) 0.1049(8) 0.024(4) Uiso 1 1 d . . . H15 H 0.9593(12) 0.6426(10) 0.0317(8) 0.027(4) Uiso 1 1 d . . . H23 H 0.4100(12) 0.5689(10) 0.0462(8) 0.026(4) Uiso 1 1 d . . . H24 H 0.3948(13) 0.4854(10) 0.1423(8) 0.029(4) Uiso 1 1 d . . . H25 H 0.5356(11) 0.4611(10) 0.2226(8) 0.023(4) Uiso 1 1 d . . . H26 H 0.6926(12) 0.5256(10) 0.2019(8) 0.026(4) Uiso 1 1 d . . . H33 H 0.8211(12) 0.4851(10) -0.1480(9) 0.031(4) Uiso 1 1 d . . . H34 H 0.8077(12) 0.3462(10) -0.1039(8) 0.027(4) Uiso 1 1 d . . . H35 H 0.7943(12) 0.3241(11) 0.0142(8) 0.030(4) Uiso 1 1 d . . . H36 H 0.7946(11) 0.4423(10) 0.0869(8) 0.025(4) Uiso 1 1 d . . . H12A H 0.6468(11) 0.9861(9) 0.0444(8) 0.019(4) Uiso 1 1 d . . . H13A H 0.5374(12) 0.8698(10) 0.0464(8) 0.027(4) Uiso 1 1 d . . . H14A H 0.5161(12) 0.7950(10) 0.1469(8) 0.027(4) Uiso 1 1 d . . . H15A H 0.6107(11) 0.8377(10) 0.2485(8) 0.024(4) Uiso 1 1 d . . . H16A H 0.7248(11) 0.9522(9) 0.2469(8) 0.021(4) Uiso 1 1 d . . . H22A H 0.8964(11) 0.9265(10) 0.1334(8) 0.021(4) Uiso 1 1 d . . . H23A H 1.0468(11) 0.8733(10) 0.1916(7) 0.024(4) Uiso 1 1 d . . . H24A H 1.1245(13) 0.9502(10) 0.2863(8) 0.029(4) Uiso 1 1 d . . . H25A H 1.0524(12) 1.0790(10) 0.3182(8) 0.029(4) Uiso 1 1 d . . . H26A H 0.9049(12) 1.1339(10) 0.2580(8) 0.024(4) Uiso 1 1 d . . . H32A H 0.6495(12) 1.1522(9) 0.0505(7) 0.022(4) Uiso 1 1 d . . . H33A H 0.6640(12) 1.1920(10) -0.0630(8) 0.021(4) Uiso 1 1 d . . . H34A H 0.8143(12) 1.1655(10) -0.1164(9) 0.028(4) Uiso 1 1 d . . . H35A H 0.9518(12) 1.0944(10) -0.0539(8) 0.027(4) Uiso 1 1 d . . . H36A H 0.9372(11) 1.0520(9) 0.0574(7) 0.016(3) Uiso 1 1 d . . . H42A H 0.8019(12) 1.2446(9) 0.1368(8) 0.022(4) Uiso 1 1 d . . . H43A H 0.7467(12) 1.3598(11) 0.1984(8) 0.027(4) Uiso 1 1 d . . . H44A H 0.6450(12) 1.3381(10) 0.2927(8) 0.027(4) Uiso 1 1 d . . . H45A H 0.6004(13) 1.1969(11) 0.3219(9) 0.033(4) Uiso 1 1 d . . . H46A H 0.6492(11) 1.0843(10) 0.2571(7) 0.022(4) Uiso 1 1 d . . . 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 K1 0.01980(17) 0.02668(18) 0.02435(17) 0.00798(12) -0.00246(12) 0.00079(11) O1 0.0163(4) 0.0243(5) 0.0181(5) 0.0029(4) -0.0007(4) -0.0007(4) C1 0.0165(6) 0.0243(7) 0.0209(7) -0.0024(6) -0.0035(5) 0.0005(6) C2 0.0227(7) 0.0293(8) 0.0185(7) -0.0017(6) -0.0038(6) -0.0020(6) O2 0.0228(5) 0.0249(5) 0.0177(5) 0.0033(4) -0.0031(4) -0.0012(4) C3 0.0234(8) 0.0360(8) 0.0213(7) 0.0104(6) -0.0045(6) -0.0009(6) C4 0.0250(7) 0.0275(8) 0.0272(8) 0.0087(6) 0.0006(6) 0.0053(6) O3 0.0226(5) 0.0284(5) 0.0201(5) 0.0039(4) 0.0004(4) -0.0022(4) C5 0.0308(8) 0.0288(8) 0.0244(8) 0.0046(6) 0.0060(6) -0.0062(6) C6 0.0278(8) 0.0274(8) 0.0417(10) 0.0051(7) 0.0099(7) -0.0068(6) O4 0.0209(7) 0.0238(7) 0.0305(10) 0.0045(5) 0.0044(6) -0.0013(5) C7 0.0241(13) 0.0346(11) 0.0300(11) 0.0041(8) 0.0118(10) 0.0027(8) C8 0.0337(8) 0.0324(8) 0.0259(8) 0.0038(6) 0.0129(7) 0.0033(7) C6A 0.0278(8) 0.0274(8) 0.0417(10) 0.0051(7) 0.0099(7) -0.0068(6) C8A 0.0337(8) 0.0324(8) 0.0259(8) 0.0038(6) 0.0129(7) 0.0033(7) O5 0.0422(6) 0.0244(5) 0.0197(5) 0.0037(4) 0.0139(4) 0.0057(4) C11 0.0177(6) 0.0171(6) 0.0159(6) 0.0040(5) -0.0020(5) 0.0021(5) C12 0.0240(7) 0.0197(7) 0.0190(7) 0.0002(5) 0.0006(6) 0.0026(6) C13 0.0312(8) 0.0180(7) 0.0224(7) -0.0003(6) -0.0033(6) -0.0027(6) C14 0.0230(7) 0.0205(7) 0.0248(7) 0.0060(6) -0.0036(6) -0.0050(6) C15 0.0188(7) 0.0235(7) 0.0183(7) 0.0050(6) 0.0003(5) 0.0004(6) C16 0.0176(6) 0.0181(6) 0.0148(6) 0.0038(5) -0.0023(5) 0.0022(5) C21 0.0184(6) 0.0164(6) 0.0177(6) -0.0026(5) 0.0036(5) 0.0016(5) C22 0.0209(7) 0.0171(6) 0.0161(6) -0.0021(5) 0.0039(5) 0.0018(5) C23 0.0171(7) 0.0234(7) 0.0221(7) -0.0041(5) 0.0017(6) 0.0013(5) C24 0.0199(7) 0.0228(7) 0.0249(7) -0.0034(6) 0.0078(6) -0.0021(6) C25 0.0259(7) 0.0226(7) 0.0212(7) 0.0007(6) 0.0075(6) 0.0003(6) C26 0.0215(7) 0.0218(7) 0.0178(7) -0.0013(5) 0.0012(6) 0.0023(5) C31 0.0117(6) 0.0226(7) 0.0193(6) -0.0009(5) 0.0009(5) 0.0006(5) C32 0.0181(6) 0.0240(7) 0.0206(7) 0.0017(6) 0.0023(5) 0.0030(5) C33 0.0248(7) 0.0323(8) 0.0177(7) -0.0029(6) 0.0022(5) 0.0056(6) C34 0.0206(7) 0.0249(7) 0.0268(7) -0.0075(6) 0.0002(6) 0.0026(6) C35 0.0203(7) 0.0214(7) 0.0286(8) -0.0015(6) 0.0007(6) -0.0008(6) C36 0.0180(6) 0.0243(7) 0.0185(7) -0.0001(5) 0.0007(5) -0.0010(5) B1 0.0158(7) 0.0198(7) 0.0155(7) -0.0006(6) 0.0013(6) -0.0006(6) C11A 0.0137(6) 0.0180(6) 0.0182(6) -0.0014(5) 0.0039(5) 0.0036(5) C12A 0.0179(6) 0.0215(7) 0.0198(7) -0.0012(6) 0.0027(5) 0.0000(5) C13A 0.0193(7) 0.0243(7) 0.0260(8) -0.0074(6) 0.0006(6) -0.0029(6) C14A 0.0190(7) 0.0191(7) 0.0355(8) -0.0046(6) 0.0083(6) -0.0032(6) C15A 0.0234(7) 0.0195(7) 0.0258(7) 0.0014(6) 0.0097(6) 0.0020(5) C16A 0.0193(6) 0.0193(7) 0.0187(7) -0.0015(5) 0.0040(5) 0.0023(5) C21A 0.0160(6) 0.0195(6) 0.0143(6) 0.0020(5) 0.0051(5) -0.0030(5) C22A 0.0186(6) 0.0192(7) 0.0162(6) -0.0005(5) 0.0023(5) -0.0033(5) C23A 0.0186(6) 0.0203(7) 0.0211(7) 0.0023(5) 0.0049(5) 0.0013(5) C24A 0.0157(6) 0.0311(8) 0.0219(7) 0.0023(6) -0.0006(5) 0.0017(6) C25A 0.0213(7) 0.0318(8) 0.0192(7) -0.0050(6) -0.0028(5) -0.0013(6) C26A 0.0187(6) 0.0223(7) 0.0185(7) -0.0034(5) 0.0034(5) -0.0003(5) C31A 0.0182(6) 0.0146(6) 0.0171(6) -0.0025(5) 0.0002(5) -0.0038(5) C32A 0.0178(6) 0.0199(7) 0.0191(7) -0.0012(5) 0.0029(5) -0.0009(5) C33A 0.0225(7) 0.0203(7) 0.0186(7) 0.0009(5) -0.0020(5) 0.0000(6) C34A 0.0285(7) 0.0240(7) 0.0148(7) 0.0012(5) 0.0032(6) -0.0020(6) C35A 0.0215(7) 0.0277(7) 0.0213(7) 0.0010(6) 0.0070(6) -0.0009(6) C36A 0.0173(6) 0.0217(7) 0.0179(7) 0.0005(5) 0.0004(5) -0.0006(5) C41A 0.0131(6) 0.0211(7) 0.0159(6) 0.0003(5) -0.0033(5) -0.0002(5) C42A 0.0200(7) 0.0230(7) 0.0219(7) -0.0016(6) 0.0035(6) -0.0030(5) C43A 0.0247(7) 0.0197(7) 0.0299(8) -0.0025(6) -0.0007(6) -0.0034(6) C44A 0.0239(7) 0.0234(7) 0.0219(7) -0.0063(6) -0.0026(6) 0.0053(6) C45A 0.0256(7) 0.0282(8) 0.0175(7) -0.0001(6) 0.0043(6) 0.0062(6) C46A 0.0205(7) 0.0201(7) 0.0179(7) 0.0020(5) 0.0013(5) 0.0022(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 K1 O4A 2.570(7) . ? K1 O2 2.6917(9) . ? K1 O3 2.7408(9) . ? K1 O4 2.8490(13) . ? K1 O1 2.9374(9) . ? K1 O5 3.0397(10) . ? K1 C16 3.1568(12) . ? K1 C15 3.2139(13) . ? K1 C11 3.2150(12) . ? K1 C13A 3.3168(14) . ? K1 C14 3.3440(14) . ? K1 C12 3.3552(13) . ? O1 C22 1.3822(16) . ? O1 C1 1.4453(15) . ? C1 C2 1.499(2) . ? C1 H1A 0.992(15) . ? C1 H1B 0.977(16) . ? C2 O2 1.4257(17) . ? C2 H2A 0.960(17) . ? C2 H2B 0.966(16) . ? O2 C3 1.4342(16) . ? C3 C4 1.501(2) . ? C3 H3A 0.999(17) . ? C3 H3B 0.959(18) . ? C4 O3 1.4289(17) . ? C4 H4A 1.000(17) . ? C4 H4B 1.013(17) . ? O3 C5 1.4274(17) . ? C5 C6 1.491(2) . ? C5 H5A 0.988(18) . ? C5 H5B 1.010(17) . ? C6 O4 1.4465(19) . ? C6 H6A 0.998(18) . ? C6 H6B 0.954(18) . ? O4 C7 1.424(3) . ? C7 C8 1.489(2) . ? C7 H7A 1.01(2) . ? C7 H7B 0.98(2) . ? C8 O5 1.4310(17) . ? C8 H8A 1.02(2) . ? C8 H8B 0.96(2) . ? O4A C7A 1.377(18) . ? C7A H7B 1.33(2) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? O5 C32 1.3781(17) . ? C11 C12 1.4022(19) . ? C11 C16 1.4041(18) . ? C11 C21 1.4974(18) . ? C12 C13 1.385(2) . ? C12 H12 0.978(16) . ? C13 C14 1.390(2) . ? C13 H13 0.974(17) . ? C14 C15 1.381(2) . ? C14 H14 0.955(17) . ? C15 C16 1.4064(19) . ? C15 H15 0.964(16) . ? C16 C31 1.4908(18) . ? C21 C26 1.3946(19) . ? C21 C22 1.4065(18) . ? C22 C23 1.3954(19) . ? C23 C24 1.390(2) . ? C23 H23 0.975(16) . ? C24 C25 1.385(2) . ? C24 H24 0.961(17) . ? C25 C26 1.388(2) . ? C25 H25 0.973(16) . ? C26 H26 0.948(17) . ? C31 C36 1.3992(19) . ? C31 C32 1.4035(18) . ? C32 C33 1.387(2) . ? C33 C34 1.393(2) . ? C33 H33 0.969(17) . ? C34 C35 1.385(2) . ? C34 H34 0.958(16) . ? C35 C36 1.389(2) . ? C35 H35 0.972(17) . ? C36 H36 0.955(16) . ? B1 C31A 1.6435(18) . ? B1 C21A 1.6499(18) . ? B1 C41A 1.6494(19) . ? B1 C11A 1.6584(19) . ? C11A C12A 1.4039(19) . ? C11A C16A 1.4083(18) . ? C12A C13A 1.396(2) . ? C12A H12A 0.955(15) . ? C13A C14A 1.381(2) . ? C13A H13A 0.941(17) . ? C14A C15A 1.391(2) . ? C14A H14A 0.972(17) . ? C15A C16A 1.3899(19) . ? C15A H15A 0.975(16) . ? C16A H16A 0.978(16) . ? C21A C26A 1.4001(19) . ? C21A C22A 1.4080(18) . ? C22A C23A 1.3907(19) . ? C22A H22A 0.968(16) . ? C23A C24A 1.389(2) . ? C23A H23A 0.988(16) . ? C24A C25A 1.383(2) . ? C24A H24A 0.996(17) . ? C25A C26A 1.394(2) . ? C25A H25A 0.971(17) . ? C26A H26A 0.968(16) . ? C31A C36A 1.3981(18) . ? C31A C32A 1.4096(19) . ? C32A C33A 1.3909(19) . ? C32A H32A 0.983(15) . ? C33A C34A 1.390(2) . ? C33A H33A 0.966(16) . ? C34A C35A 1.384(2) . ? C34A H34A 0.957(17) . ? C35A C36A 1.3946(19) . ? C35A H35A 0.966(16) . ? C36A H36A 0.978(15) . ? C41A C46A 1.4035(18) . ? C41A C42A 1.4051(19) . ? C42A C43A 1.393(2) . ? C42A H42A 0.988(16) . ? C43A C44A 1.386(2) . ? C43A H43A 0.975(17) . ? C44A C45A 1.386(2) . ? C44A H44A 0.962(17) . ? C45A C46A 1.3875(19) . ? C45A H45A 0.976(17) . ? C46A H46A 0.957(16) . ? 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 O4A K1 O2 106.0(3) . . ? O4A K1 O3 66.91(19) . . ? O2 K1 O3 63.14(3) . . ? O4A K1 O4 15.7(2) . . ? O2 K1 O4 90.64(4) . . ? O3 K1 O4 60.39(3) . . ? O4A K1 O1 130.6(2) . . ? O2 K1 O1 61.44(3) . . ? O3 K1 O1 124.57(3) . . ? O4 K1 O1 120.53(4) . . ? O4A K1 O5 56.27(17) . . ? O2 K1 O5 101.51(3) . . ? O3 K1 O5 113.66(3) . . ? O4 K1 O5 55.52(3) . . ? O1 K1 O5 78.56(3) . . ? O4A K1 C16 96.2(2) . . ? O2 K1 C16 125.50(3) . . ? O3 K1 C16 163.10(3) . . ? O4 K1 C16 103.39(4) . . ? O1 K1 C16 66.25(3) . . ? O5 K1 C16 52.73(3) . . ? O4A K1 C15 79.4(2) . . ? O2 K1 C15 149.33(3) . . ? O3 K1 C15 141.18(3) . . ? O4 K1 C15 91.04(4) . . ? O1 K1 C15 91.74(3) . . ? O5 K1 C15 55.66(3) . . ? C16 K1 C15 25.49(3) . . ? O4A K1 C11 121.3(2) . . ? O2 K1 C11 115.58(3) . . ? O3 K1 C11 170.66(3) . . ? O4 K1 C11 128.72(4) . . ? O1 K1 C11 54.89(3) . . ? O5 K1 C11 75.66(3) . . ? C16 K1 C11 25.44(3) . . ? C15 K1 C11 44.15(3) . . ? O4A K1 C13A 143.80(16) . . ? O2 K1 C13A 70.12(3) . . ? O3 K1 C13A 80.44(3) . . ? O4 K1 C13A 140.84(4) . . ? O1 K1 C13A 80.60(3) . . ? O5 K1 C13A 159.02(3) . . ? C16 K1 C13A 115.62(4) . . ? C15 K1 C13A 123.02(4) . . ? C11 K1 C13A 90.42(3) . . ? O4A K1 C14 85.9(3) . . ? O2 K1 C14 165.91(3) . . ? O3 K1 C14 129.93(3) . . ? O4 K1 C14 100.77(4) . . ? O1 K1 C14 105.19(3) . . ? O5 K1 C14 78.71(3) . . ? C16 K1 C14 43.87(3) . . ? C15 K1 C14 24.21(3) . . ? C11 K1 C14 50.58(3) . . ? C13A K1 C14 104.69(4) . . ? O4A K1 C12 127.0(3) . . ? O2 K1 C12 124.71(3) . . ? O3 K1 C12 147.66(3) . . ? O4 K1 C12 140.33(4) . . ? O1 K1 C12 71.76(3) . . ? O5 K1 C12 96.15(3) . . ? C16 K1 C12 43.43(3) . . ? C15 K1 C12 49.51(3) . . ? C11 K1 C12 24.53(3) . . ? C13A K1 C12 74.95(4) . . ? C14 K1 C12 41.91(3) . . ? C22 O1 C1 115.99(10) . . ? C22 O1 K1 128.44(7) . . ? C1 O1 K1 110.88(7) . . ? O1 C1 C2 109.55(11) . . ? O1 C1 H1A 109.1(8) . . ? C2 C1 H1A 110.7(8) . . ? O1 C1 H1B 109.5(9) . . ? C2 C1 H1B 109.2(8) . . ? H1A C1 H1B 108.9(12) . . ? O2 C2 C1 109.88(11) . . ? O2 C2 K1 48.89(6) . . ? C1 C2 K1 89.43(8) . . ? O2 C2 H2A 110.4(9) . . ? C1 C2 H2A 107.5(9) . . ? K1 C2 H2A 157.9(9) . . ? O2 C2 H2B 110.0(9) . . ? C1 C2 H2B 110.5(9) . . ? K1 C2 H2B 77.3(9) . . ? H2A C2 H2B 108.5(13) . . ? C2 O2 C3 112.81(10) . . ? C2 O2 K1 107.59(7) . . ? C3 O2 K1 114.56(7) . . ? O2 C3 C4 107.75(11) . . ? O2 C3 K1 43.80(6) . . ? C4 C3 K1 77.61(8) . . ? O2 C3 H3A 109.5(9) . . ? C4 C3 H3A 112.4(9) . . ? K1 C3 H3A 93.3(9) . . ? O2 C3 H3B 110.2(10) . . ? C4 C3 H3B 111.0(10) . . ? K1 C3 H3B 152.7(10) . . ? H3A C3 H3B 106.0(14) . . ? O3 C4 C3 111.02(12) . . ? O3 C4 K1 45.99(6) . . ? C3 C4 K1 77.88(8) . . ? O3 C4 H4A 110.7(9) . . ? C3 C4 H4A 110.0(9) . . ? K1 C4 H4A 155.0(9) . . ? O3 C4 H4B 106.6(9) . . ? C3 C4 H4B 109.9(9) . . ? K1 C4 H4B 89.7(9) . . ? H4A C4 H4B 108.6(13) . . ? C5 O3 C4 113.21(10) . . ? C5 O3 K1 116.99(8) . . ? C4 O3 K1 111.99(8) . . ? O3 C5 C6 108.75(12) . . ? O3 C5 H5A 110.0(9) . . ? C6 C5 H5A 110.4(10) . . ? O3 C5 H5B 110.6(9) . . ? C6 C5 H5B 108.7(9) . . ? H5A C5 H5B 108.4(13) . . ? O4 C6 C5 105.63(13) . . ? O4 C6 K1 55.89(8) . . ? C5 C6 K1 86.28(8) . . ? O4 C6 H6A 111.2(10) . . ? C5 C6 H6A 112.1(10) . . ? K1 C6 H6A 160.8(10) . . ? O4 C6 H6B 111.3(10) . . ? C5 C6 H6B 109.5(10) . . ? K1 C6 H6B 69.7(10) . . ? H6A C6 H6B 107.2(14) . . ? C7 O4 C6 112.73(14) . . ? C7 O4 K1 114.62(12) . . ? C6 O4 K1 99.25(10) . . ? O4 C7 C8 108.17(17) . . ? O4 C7 H7A 109.9(11) . . ? C8 C7 H7A 110.9(11) . . ? O4 C7 H7B 112.0(12) . . ? C8 C7 H7B 109.1(12) . . ? H7A C7 H7B 106.8(15) . . ? O5 C8 C7 109.30(13) . . ? O5 C8 H8A 106.4(11) . . ? C7 C8 H8A 109.7(11) . . ? O5 C8 H8B 112.0(11) . . ? C7 C8 H8B 113.9(11) . . ? H8A C8 H8B 105.1(16) . . ? C7A O4A K1 120.2(8) . . ? O4A C7A K1 39.7(5) . . ? O4A C7A H7B 105.0(15) . . ? K1 C7A H7B 141.5(13) . . ? O4A C7A H7A1 108.2 . . ? K1 C7A H7A1 147.7 . . ? H7B C7A H7A1 23.8 . . ? O4A C7A H7A2 108.2 . . ? K1 C7A H7A2 85.5 . . ? H7B C7A H7A2 128.9 . . ? H7A1 C7A H7A2 107.4 . . ? C32 O5 C8 118.20(11) . . ? C32 O5 K1 124.02(7) . . ? C8 O5 K1 117.76(8) . . ? C12 C11 C16 118.89(12) . . ? C12 C11 C21 116.57(11) . . ? C16 C11 C21 124.54(11) . . ? C12 C11 K1 83.34(8) . . ? C16 C11 K1 74.96(7) . . ? C21 C11 K1 112.94(8) . . ? C13 C12 C11 121.70(13) . . ? C13 C12 K1 81.04(8) . . ? C11 C12 K1 72.13(7) . . ? C13 C12 H12 119.4(9) . . ? C11 C12 H12 118.9(9) . . ? K1 C12 H12 119.1(9) . . ? C12 C13 C14 119.42(13) . . ? C12 C13 K1 75.42(8) . . ? C14 C13 K1 74.92(8) . . ? C12 C13 H13 119.4(9) . . ? C14 C13 H13 121.1(9) . . ? K1 C13 H13 120.2(9) . . ? C15 C14 C13 119.68(13) . . ? C15 C14 K1 72.61(8) . . ? C13 C14 K1 81.42(8) . . ? C15 C14 H14 119.6(9) . . ? C13 C14 H14 120.7(9) . . ? K1 C14 H14 116.4(9) . . ? C14 C15 C16 121.72(13) . . ? C14 C15 K1 83.18(8) . . ? C16 C15 K1 74.99(7) . . ? C14 C15 H15 119.4(9) . . ? C16 C15 H15 118.8(9) . . ? K1 C15 H15 113.7(9) . . ? C11 C16 C15 118.56(12) . . ? C11 C16 C31 123.05(11) . . ? C15 C16 C31 118.35(11) . . ? C11 C16 K1 79.60(7) . . ? C15 C16 K1 79.53(7) . . ? C31 C16 K1 112.79(8) . . ? C26 C21 C22 118.23(12) . . ? C26 C21 C11 118.58(11) . . ? C22 C21 C11 122.81(11) . . ? O1 C22 C23 123.11(11) . . ? O1 C22 C21 116.89(11) . . ? C23 C22 C21 119.99(12) . . ? C24 C23 C22 120.08(12) . . ? C24 C23 H23 119.7(9) . . ? C22 C23 H23 120.2(9) . . ? C25 C24 C23 120.86(12) . . ? C25 C24 H24 121.6(9) . . ? C23 C24 H24 117.6(9) . . ? C24 C25 C26 118.63(13) . . ? C24 C25 H25 119.9(9) . . ? C26 C25 H25 121.5(9) . . ? C25 C26 C21 122.21(13) . . ? C25 C26 H26 119.7(9) . . ? C21 C26 H26 118.1(9) . . ? C36 C31 C32 118.10(12) . . ? C36 C31 C16 121.36(11) . . ? C32 C31 C16 120.27(12) . . ? O5 C32 C33 123.58(12) . . ? O5 C32 C31 115.49(11) . . ? C33 C32 C31 120.91(13) . . ? C32 C33 C34 119.66(13) . . ? C32 C33 H33 119.8(10) . . ? C34 C33 H33 120.6(10) . . ? C35 C34 C33 120.52(13) . . ? C35 C34 H34 120.1(9) . . ? C33 C34 H34 119.4(9) . . ? C34 C35 C36 119.46(13) . . ? C34 C35 H35 120.8(9) . . ? C36 C35 H35 119.7(9) . . ? C35 C36 C31 121.34(13) . . ? C35 C36 H36 119.5(9) . . ? C31 C36 H36 119.1(9) . . ? C31A B1 C21A 112.41(10) . . ? C31A B1 C41A 109.26(10) . . ? C21A B1 C41A 107.71(10) . . ? C31A B1 C11A 109.22(10) . . ? C21A B1 C11A 106.65(10) . . ? C41A B1 C11A 111.59(10) . . ? C12A C11A C16A 114.94(12) . . ? C12A C11A B1 123.88(11) . . ? C16A C11A B1 121.17(11) . . ? C13A C12A C11A 122.69(13) . . ? C13A C12A H12A 118.5(9) . . ? C11A C12A H12A 118.8(9) . . ? C14A C13A C12A 120.40(13) . . ? C14A C13A K1 108.29(9) . . ? C12A C13A K1 88.91(8) . . ? C14A C13A H13A 119.1(10) . . ? C12A C13A H13A 120.5(10) . . ? K1 C13A H13A 72.3(9) . . ? C13A C14A C15A 118.92(13) . . ? C13A C14A H14A 120.4(9) . . ? C15A C14A H14A 120.7(9) . . ? C16A C15A C14A 120.01(13) . . ? C16A C15A H15A 120.3(9) . . ? C14A C15A H15A 119.7(9) . . ? C15A C16A C11A 123.01(13) . . ? C15A C16A H16A 118.1(8) . . ? C11A C16A H16A 118.8(9) . . ? C26A C21A C22A 115.20(12) . . ? C26A C21A B1 124.39(11) . . ? C22A C21A B1 120.36(11) . . ? C23A C22A C21A 123.04(12) . . ? C23A C22A H22A 118.9(9) . . ? C21A C22A H22A 117.9(9) . . ? C24A C23A C22A 119.68(12) . . ? C24A C23A H23A 119.6(9) . . ? C22A C23A H23A 120.7(9) . . ? C25A C24A C23A 119.16(13) . . ? C25A C24A H24A 120.3(9) . . ? C23A C24A H24A 120.5(9) . . ? C24A C25A C26A 120.39(13) . . ? C24A C25A H25A 117.7(9) . . ? C26A C25A H25A 121.9(9) . . ? C25A C26A C21A 122.53(13) . . ? C25A C26A H26A 117.9(9) . . ? C21A C26A H26A 119.6(9) . . ? C36A C31A C32A 115.26(11) . . ? C36A C31A B1 124.41(11) . . ? C32A C31A B1 120.31(11) . . ? C33A C32A C31A 122.71(12) . . ? C33A C32A H32A 119.1(9) . . ? C31A C32A H32A 118.2(9) . . ? C34A C33A C32A 120.17(13) . . ? C34A C33A H33A 120.9(9) . . ? C32A C33A H33A 119.0(9) . . ? C35A C34A C33A 118.73(12) . . ? C35A C34A H34A 122.5(9) . . ? C33A C34A H34A 118.8(9) . . ? C34A C35A C36A 120.45(13) . . ? C34A C35A H35A 120.4(9) . . ? C36A C35A H35A 119.1(9) . . ? C35A C36A C31A 122.67(12) . . ? C35A C36A H36A 116.9(8) . . ? C31A C36A H36A 120.4(8) . . ? C46A C41A C42A 114.84(12) . . ? C46A C41A B1 123.42(11) . . ? C42A C41A B1 121.56(11) . . ? C43A C42A C41A 122.66(13) . . ? C43A C42A H42A 118.4(9) . . ? C41A C42A H42A 118.9(9) . . ? C44A C43A C42A 120.54(13) . . ? C44A C43A H43A 121.4(9) . . ? C42A C43A H43A 118.0(9) . . ? C45A C44A C43A 118.46(13) . . ? C45A C44A H44A 120.4(9) . . ? C43A C44A H44A 121.1(9) . . ? C44A C45A C46A 120.39(13) . . ? C44A C45A H45A 120.7(10) . . ? C46A C45A H45A 118.9(10) . . ? C45A C46A C41A 123.11(13) . . ? C45A C46A H46A 117.2(9) . . ? C41A C46A H46A 119.7(9) . . ? 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 O4A K1 O1 C22 122.6(3) . . . . ? O2 K1 O1 C22 -150.47(10) . . . . ? O3 K1 O1 C22 -149.50(9) . . . . ? O4 K1 O1 C22 137.36(9) . . . . ? O5 K1 O1 C22 99.54(9) . . . . ? C16 K1 O1 C22 45.41(9) . . . . ? C15 K1 O1 C22 45.13(9) . . . . ? C11 K1 O1 C22 19.13(9) . . . . ? C13A K1 O1 C22 -78.07(9) . . . . ? C14 K1 O1 C22 24.72(9) . . . . ? C12 K1 O1 C22 -0.93(9) . . . . ? O4A K1 O1 C1 -83.1(3) . . . . ? O2 K1 O1 C1 3.89(7) . . . . ? O3 K1 O1 C1 4.86(8) . . . . ? O4 K1 O1 C1 -68.27(8) . . . . ? O5 K1 O1 C1 -106.10(8) . . . . ? C16 K1 O1 C1 -160.23(8) . . . . ? C15 K1 O1 C1 -160.51(8) . . . . ? C11 K1 O1 C1 173.50(9) . . . . ? C13A K1 O1 C1 76.29(8) . . . . ? C14 K1 O1 C1 179.09(7) . . . . ? C12 K1 O1 C1 153.43(8) . . . . ? C22 O1 C1 C2 -174.88(11) . . . . ? K1 O1 C1 C2 27.27(12) . . . . ? O1 C1 C2 O2 -67.01(14) . . . . ? O1 C1 C2 K1 -21.67(10) . . . . ? O4A K1 C2 O2 -94.78(19) . . . . ? O3 K1 C2 O2 -31.15(7) . . . . ? O4 K1 C2 O2 -91.28(8) . . . . ? O1 K1 C2 O2 131.71(9) . . . . ? O5 K1 C2 O2 -146.38(8) . . . . ? C16 K1 C2 O2 164.95(7) . . . . ? C15 K1 C2 O2 177.34(7) . . . . ? C11 K1 C2 O2 139.50(7) . . . . ? C13A K1 C2 O2 49.84(8) . . . . ? C14 K1 C2 O2 158.69(7) . . . . ? C12 K1 C2 O2 120.57(7) . . . . ? O4A K1 C2 C1 147.83(19) . . . . ? O2 K1 C2 C1 -117.39(12) . . . . ? O3 K1 C2 C1 -148.55(8) . . . . ? O4 K1 C2 C1 151.33(8) . . . . ? O1 K1 C2 C1 14.32(7) . . . . ? O5 K1 C2 C1 96.23(8) . . . . ? C16 K1 C2 C1 47.56(9) . . . . ? C15 K1 C2 C1 59.94(9) . . . . ? C11 K1 C2 C1 22.11(8) . . . . ? C13A K1 C2 C1 -67.56(8) . . . . ? C14 K1 C2 C1 41.29(11) . . . . ? C12 K1 C2 C1 3.18(9) . . . . ? C1 C2 O2 C3 -161.92(11) . . . . ? K1 C2 O2 C3 127.33(11) . . . . ? C1 C2 O2 K1 70.75(11) . . . . ? O4A K1 O2 C2 91.94(19) . . . . ? O3 K1 O2 C2 144.87(8) . . . . ? O4 K1 O2 C2 88.89(8) . . . . ? O1 K1 O2 C2 -36.03(7) . . . . ? O5 K1 O2 C2 34.02(8) . . . . ? C16 K1 O2 C2 -18.11(9) . . . . ? C15 K1 O2 C2 -4.24(11) . . . . ? C11 K1 O2 C2 -45.45(8) . . . . ? C13A K1 O2 C2 -125.98(8) . . . . ? C14 K1 O2 C2 -55.43(17) . . . . ? C12 K1 O2 C2 -71.89(8) . . . . ? O4A K1 O2 C3 -34.4(2) . . . . ? O3 K1 O2 C3 18.56(9) . . . . ? O4 K1 O2 C3 -37.42(9) . . . . ? O1 K1 O2 C3 -162.34(10) . . . . ? O5 K1 O2 C3 -92.29(9) . . . . ? C16 K1 O2 C3 -144.42(9) . . . . ? C15 K1 O2 C3 -130.54(10) . . . . ? C11 K1 O2 C3 -171.75(9) . . . . ? C13A K1 O2 C3 107.72(9) . . . . ? C14 K1 O2 C3 178.27(13) . . . . ? C12 K1 O2 C3 161.81(9) . . . . ? C2 O2 C3 C4 -172.32(11) . . . . ? K1 O2 C3 C4 -48.77(13) . . . . ? C2 O2 C3 K1 -123.56(12) . . . . ? O4A K1 C3 O2 147.1(2) . . . . ? O3 K1 C3 O2 -155.37(11) . . . . ? O4 K1 C3 O2 140.70(9) . . . . ? O1 K1 C3 O2 15.60(8) . . . . ? O5 K1 C3 O2 92.18(9) . . . . ? C16 K1 C3 O2 49.74(11) . . . . ? C15 K1 C3 O2 91.32(12) . . . . ? C11 K1 C3 O2 10.92(11) . . . . ? C13A K1 C3 O2 -66.40(9) . . . . ? C14 K1 C3 O2 -176.8(2) . . . . ? C12 K1 C3 O2 -26.45(12) . . . . ? O4A K1 C3 C4 -80.0(2) . . . . ? O2 K1 C3 C4 132.84(14) . . . . ? O3 K1 C3 C4 -22.54(7) . . . . ? O4 K1 C3 C4 -86.47(8) . . . . ? O1 K1 C3 C4 148.44(8) . . . . ? O5 K1 C3 C4 -134.99(8) . . . . ? C16 K1 C3 C4 -177.43(7) . . . . ? C15 K1 C3 C4 -135.84(10) . . . . ? C11 K1 C3 C4 143.76(8) . . . . ? C13A K1 C3 C4 66.44(8) . . . . ? C14 K1 C3 C4 -44.0(3) . . . . ? C12 K1 C3 C4 106.39(9) . . . . ? O2 C3 C4 O3 64.66(15) . . . . ? K1 C3 C4 O3 32.46(9) . . . . ? O2 C3 C4 K1 32.20(9) . . . . ? O4A K1 C4 O3 -37.6(2) . . . . ? O2 K1 C4 O3 -159.63(11) . . . . ? O4 K1 C4 O3 -49.64(8) . . . . ? O1 K1 C4 O3 -168.02(8) . . . . ? O5 K1 C4 O3 -84.15(9) . . . . ? C16 K1 C4 O3 -129.20(14) . . . . ? C15 K1 C4 O3 -20.27(17) . . . . ? C11 K1 C4 O3 160.28(8) . . . . ? C13A K1 C4 O3 117.49(9) . . . . ? C14 K1 C4 O3 33.73(12) . . . . ? C12 K1 C4 O3 115.07(9) . . . . ? O4A K1 C4 C3 98.2(2) . . . . ? O2 K1 C4 C3 -23.78(7) . . . . ? O3 K1 C4 C3 135.85(13) . . . . ? O4 K1 C4 C3 86.21(9) . . . . ? O1 K1 C4 C3 -32.17(9) . . . . ? O5 K1 C4 C3 51.70(9) . . . . ? C16 K1 C4 C3 6.65(19) . . . . ? C15 K1 C4 C3 115.57(13) . . . . ? C11 K1 C4 C3 -63.87(12) . . . . ? C13A K1 C4 C3 -106.66(9) . . . . ? C14 K1 C4 C3 169.58(8) . . . . ? C12 K1 C4 C3 -109.08(9) . . . . ? C3 C4 O3 C5 88.03(14) . . . . ? K1 C4 O3 C5 134.88(12) . . . . ? C3 C4 O3 K1 -46.85(13) . . . . ? O4A K1 O3 C5 5.6(3) . . . . ? O2 K1 O3 C5 -117.88(9) . . . . ? O4 K1 O3 C5 -10.29(9) . . . . ? O1 K1 O3 C5 -118.83(9) . . . . ? O5 K1 O3 C5 -26.60(10) . . . . ? C16 K1 O3 C5 7.05(16) . . . . ? C15 K1 O3 C5 37.42(11) . . . . ? C11 K1 O3 C5 157.69(18) . . . . ? C13A K1 O3 C5 169.66(9) . . . . ? C14 K1 O3 C5 68.45(10) . . . . ? C12 K1 O3 C5 128.96(9) . . . . ? O4A K1 O3 C4 138.7(3) . . . . ? O2 K1 O3 C4 15.17(8) . . . . ? O4 K1 O3 C4 122.76(9) . . . . ? O1 K1 O3 C4 14.21(9) . . . . ? O5 K1 O3 C4 106.45(8) . . . . ? C16 K1 O3 C4 140.10(12) . . . . ? C15 K1 O3 C4 170.47(8) . . . . ? C11 K1 O3 C4 -69.3(2) . . . . ? C13A K1 O3 C4 -57.29(9) . . . . ? C14 K1 O3 C4 -158.51(8) . . . . ? C12 K1 O3 C4 -97.99(10) . . . . ? C4 O3 C5 C6 -155.50(12) . . . . ? K1 O3 C5 C6 -23.00(14) . . . . ? O3 C5 C6 O4 69.36(16) . . . . ? O3 C5 C6 K1 16.36(10) . . . . ? O4A K1 C6 O4 38.5(6) . . . . ? O2 K1 C6 O4 -81.12(11) . . . . ? O3 K1 C6 O4 -123.28(12) . . . . ? O1 K1 C6 O4 -33.92(13) . . . . ? O5 K1 C6 O4 19.68(10) . . . . ? C16 K1 C6 O4 54.55(11) . . . . ? C15 K1 C6 O4 71.62(11) . . . . ? C11 K1 C6 O4 65.88(13) . . . . ? C13A K1 C6 O4 -150.85(10) . . . . ? C14 K1 C6 O4 96.15(11) . . . . ? C12 K1 C6 O4 105.71(11) . . . . ? O4A K1 C6 C5 150.2(7) . . . . ? O2 K1 C6 C5 30.61(9) . . . . ? O3 K1 C6 C5 -11.56(8) . . . . ? O4 K1 C6 C5 111.73(15) . . . . ? O1 K1 C6 C5 77.81(10) . . . . ? O5 K1 C6 C5 131.41(9) . . . . ? C16 K1 C6 C5 166.28(8) . . . . ? C15 K1 C6 C5 -176.65(9) . . . . ? C11 K1 C6 C5 177.61(8) . . . . ? C13A K1 C6 C5 -39.12(10) . . . . ? C14 K1 C6 C5 -152.12(9) . . . . ? C12 K1 C6 C5 -142.56(8) . . . . ? C5 C6 O4 C7 163.99(16) . . . . ? K1 C6 O4 C7 -121.73(19) . . . . ? C5 C6 O4 K1 -74.28(13) . . . . ? O4A K1 O4 C7 51.3(6) . . . . ? O2 K1 O4 C7 -139.59(14) . . . . ? O3 K1 O4 C7 162.15(16) . . . . ? O1 K1 O4 C7 -82.85(15) . . . . ? O5 K1 O4 C7 -36.04(13) . . . . ? C16 K1 O4 C7 -12.75(15) . . . . ? C15 K1 O4 C7 9.78(14) . . . . ? C11 K1 O4 C7 -15.37(16) . . . . ? C13A K1 O4 C7 162.07(12) . . . . ? C14 K1 O4 C7 32.10(15) . . . . ? C12 K1 O4 C7 15.32(17) . . . . ? O4A K1 O4 C6 -69.0(6) . . . . ? O2 K1 O4 C6 100.06(10) . . . . ? O3 K1 O4 C6 41.80(9) . . . . ? O1 K1 O4 C6 156.80(9) . . . . ? O5 K1 O4 C6 -156.39(12) . . . . ? C16 K1 O4 C6 -133.09(10) . . . . ? C15 K1 O4 C6 -110.57(10) . . . . ? C11 K1 O4 C6 -135.72(9) . . . . ? C13A K1 O4 C6 41.72(14) . . . . ? C14 K1 O4 C6 -88.25(10) . . . . ? C12 K1 O4 C6 -105.03(10) . . . . ? C6 O4 C7 C8 179.85(14) . . . . ? K1 O4 C7 C8 67.29(19) . . . . ? O4 C7 C8 O5 -58.8(2) . . . . ? O2 K1 O4A C7A -54.9(11) . . . . ? O3 K1 O4A C7A -105.6(12) . . . . ? O4 K1 O4A C7A -43.5(11) . . . . ? O1 K1 O4A C7A 11.0(13) . . . . ? O5 K1 O4A C7A 38.4(10) . . . . ? C16 K1 O4A C7A 74.8(11) . . . . ? C15 K1 O4A C7A 94.0(11) . . . . ? C11 K1 O4A C7A 79.5(12) . . . . ? C13A K1 O4A C7A -132.9(9) . . . . ? C14 K1 O4A C7A 117.6(11) . . . . ? C12 K1 O4A C7A 108.5(11) . . . . ? O2 K1 C7A O4A 128.0(11) . . . . ? O3 K1 C7A O4A 67.5(10) . . . . ? O4 K1 C7A O4A 51.9(9) . . . . ? O1 K1 C7A O4A -171.1(10) . . . . ? O5 K1 C7A O4A -129.2(13) . . . . ? C16 K1 C7A O4A -106.3(11) . . . . ? C15 K1 C7A O4A -82.5(11) . . . . ? C11 K1 C7A O4A -111.1(10) . . . . ? C13A K1 C7A O4A 76.8(14) . . . . ? C14 K1 C7A O4A -62.6(11) . . . . ? C12 K1 C7A O4A -87.6(10) . . . . ? C7 C8 O5 C32 -152.79(15) . . . . ? C7 C8 O5 K1 25.38(17) . . . . ? O4A K1 O5 C32 163.1(3) . . . . ? O2 K1 O5 C32 -95.16(10) . . . . ? O3 K1 O5 C32 -160.69(9) . . . . ? O4 K1 O5 C32 -177.92(11) . . . . ? O1 K1 O5 C32 -37.77(9) . . . . ? C16 K1 O5 C32 30.98(9) . . . . ? C15 K1 O5 C32 62.35(9) . . . . ? C11 K1 O5 C32 18.59(9) . . . . ? C13A K1 O5 C32 -31.18(15) . . . . ? C14 K1 O5 C32 70.47(10) . . . . ? C12 K1 O5 C32 32.17(10) . . . . ? O4A K1 O5 C8 -14.9(3) . . . . ? O2 K1 O5 C8 86.79(10) . . . . ? O3 K1 O5 C8 21.26(11) . . . . ? O4 K1 O5 C8 4.02(10) . . . . ? O1 K1 O5 C8 144.18(10) . . . . ? C16 K1 O5 C8 -147.07(11) . . . . ? C15 K1 O5 C8 -115.70(11) . . . . ? C11 K1 O5 C8 -159.46(10) . . . . ? C13A K1 O5 C8 150.77(11) . . . . ? C14 K1 O5 C8 -107.58(10) . . . . ? C12 K1 O5 C8 -145.88(10) . . . . ? O4A K1 C11 C12 111.4(3) . . . . ? O2 K1 C11 C12 -118.15(8) . . . . ? O3 K1 C11 C12 -38.3(2) . . . . ? O4 K1 C11 C12 128.30(8) . . . . ? O1 K1 C11 C12 -128.27(8) . . . . ? O5 K1 C11 C12 145.77(8) . . . . ? C16 K1 C11 C12 122.34(11) . . . . ? C15 K1 C11 C12 90.70(9) . . . . ? C13A K1 C11 C12 -50.09(8) . . . . ? C14 K1 C11 C12 58.72(8) . . . . ? O4A K1 C11 C16 -10.9(3) . . . . ? O2 K1 C11 C16 119.51(7) . . . . ? O3 K1 C11 C16 -160.62(17) . . . . ? O4 K1 C11 C16 5.95(10) . . . . ? O1 K1 C11 C16 109.39(8) . . . . ? O5 K1 C11 C16 23.43(7) . . . . ? C15 K1 C11 C16 -31.64(7) . . . . ? C13A K1 C11 C16 -172.43(8) . . . . ? C14 K1 C11 C16 -63.62(8) . . . . ? C12 K1 C11 C16 -122.34(11) . . . . ? O4A K1 C11 C21 -132.5(3) . . . . ? O2 K1 C11 C21 -2.08(9) . . . . ? O3 K1 C11 C21 77.8(2) . . . . ? O4 K1 C11 C21 -115.63(9) . . . . ? O1 K1 C11 C21 -12.19(7) . . . . ? O5 K1 C11 C21 -98.15(8) . . . . ? C16 K1 C11 C21 -121.58(12) . . . . ? C15 K1 C11 C21 -153.22(10) . . . . ? C13A K1 C11 C21 65.99(8) . . . . ? C14 K1 C11 C21 174.79(10) . . . . ? C12 K1 C11 C21 116.07(12) . . . . ? C16 C11 C12 C13 1.78(19) . . . . ? C21 C11 C12 C13 -179.30(12) . . . . ? K1 C11 C12 C13 -66.95(12) . . . . ? C16 C11 C12 K1 68.73(10) . . . . ? C21 C11 C12 K1 -112.35(10) . . . . ? O4A K1 C12 C13 42.5(3) . . . . ? O2 K1 C12 C13 -157.08(8) . . . . ? O3 K1 C12 C13 -63.25(10) . . . . ? O4 K1 C12 C13 53.98(10) . . . . ? O1 K1 C12 C13 170.13(9) . . . . ? O5 K1 C12 C13 94.34(8) . . . . ? C16 K1 C12 C13 95.71(9) . . . . ? C15 K1 C12 C13 61.27(8) . . . . ? C11 K1 C12 C13 127.57(12) . . . . ? C13A K1 C12 C13 -105.01(8) . . . . ? C14 K1 C12 C13 28.85(8) . . . . ? O4A K1 C12 C11 -85.1(3) . . . . ? O2 K1 C12 C11 75.35(8) . . . . ? O3 K1 C12 C11 169.17(7) . . . . ? O4 K1 C12 C11 -73.59(10) . . . . ? O1 K1 C12 C11 42.55(7) . . . . ? O5 K1 C12 C11 -33.23(8) . . . . ? C16 K1 C12 C11 -31.86(7) . . . . ? C15 K1 C12 C11 -66.31(8) . . . . ? C13A K1 C12 C11 127.42(8) . . . . ? C14 K1 C12 C11 -98.72(9) . . . . ? C11 C12 C13 C14 -0.5(2) . . . . ? K1 C12 C13 C14 -62.92(12) . . . . ? C11 C12 C13 K1 62.45(11) . . . . ? O4A K1 C13 C12 -145.32(19) . . . . ? O2 K1 C13 C12 34.46(11) . . . . ? O3 K1 C13 C12 139.44(8) . . . . ? O4 K1 C13 C12 -141.61(8) . . . . ? O1 K1 C13 C12 -9.41(8) . . . . ? O5 K1 C13 C12 -88.49(8) . . . . ? C16 K1 C13 C12 -62.72(8) . . . . ? C15 K1 C13 C12 -96.49(9) . . . . ? C11 K1 C13 C12 -28.92(7) . . . . ? C13A K1 C13 C12 70.35(8) . . . . ? C14 K1 C13 C12 -126.56(13) . . . . ? O4A K1 C13 C14 -18.8(2) . . . . ? O2 K1 C13 C14 161.02(7) . . . . ? O3 K1 C13 C14 -94.00(9) . . . . ? O4 K1 C13 C14 -15.05(9) . . . . ? O1 K1 C13 C14 117.16(8) . . . . ? O5 K1 C13 C14 38.08(8) . . . . ? C16 K1 C13 C14 63.85(8) . . . . ? C15 K1 C13 C14 30.08(8) . . . . ? C11 K1 C13 C14 97.64(9) . . . . ? C13A K1 C13 C14 -163.08(8) . . . . ? C12 K1 C13 C14 126.56(13) . . . . ? C12 C13 C14 C15 -1.1(2) . . . . ? K1 C13 C14 C15 -64.29(11) . . . . ? C12 C13 C14 K1 63.18(12) . . . . ? O4A K1 C14 C15 -72.91(19) . . . . ? O2 K1 C14 C15 75.78(16) . . . . ? O3 K1 C14 C15 -128.02(8) . . . . ? O4 K1 C14 C15 -67.80(8) . . . . ? O1 K1 C14 C15 58.18(8) . . . . ? O5 K1 C14 C15 -16.52(8) . . . . ? C16 K1 C14 C15 30.37(8) . . . . ? C11 K1 C14 C15 64.10(8) . . . . ? C13A K1 C14 C15 142.23(8) . . . . ? C12 K1 C14 C15 96.18(9) . . . . ? O4A K1 C14 C13 162.19(19) . . . . ? O2 K1 C14 C13 -49.12(17) . . . . ? O3 K1 C14 C13 107.09(8) . . . . ? O4 K1 C14 C13 167.31(8) . . . . ? O1 K1 C14 C13 -66.71(8) . . . . ? O5 K1 C14 C13 -141.41(8) . . . . ? C16 K1 C14 C13 -94.52(9) . . . . ? C15 K1 C14 C13 -124.89(12) . . . . ? C11 K1 C14 C13 -60.79(8) . . . . ? C13A K1 C14 C13 17.33(9) . . . . ? C12 K1 C14 C13 -28.71(7) . . . . ? C13 C14 C15 C16 1.4(2) . . . . ? K1 C14 C15 C16 -67.63(11) . . . . ? C13 C14 C15 K1 69.00(12) . . . . ? O4A K1 C15 C14 104.0(2) . . . . ? O2 K1 C15 C14 -152.45(8) . . . . ? O3 K1 C15 C14 74.50(10) . . . . ? O4 K1 C15 C14 114.54(8) . . . . ? O1 K1 C15 C14 -124.87(8) . . . . ? O5 K1 C15 C14 160.26(9) . . . . ? C16 K1 C15 C14 -125.47(12) . . . . ? C11 K1 C15 C14 -93.89(9) . . . . ? C13A K1 C15 C14 -44.96(9) . . . . ? C12 K1 C15 C14 -60.82(8) . . . . ? O4A K1 C15 C16 -130.5(2) . . . . ? O2 K1 C15 C16 -26.98(11) . . . . ? O3 K1 C15 C16 -160.03(7) . . . . ? O4 K1 C15 C16 -119.99(8) . . . . ? O1 K1 C15 C16 0.60(8) . . . . ? O5 K1 C15 C16 -74.27(8) . . . . ? C11 K1 C15 C16 31.58(7) . . . . ? C13A K1 C15 C16 80.51(8) . . . . ? C14 K1 C15 C16 125.47(12) . . . . ? C12 K1 C15 C16 64.65(8) . . . . ? C12 C11 C16 C15 -1.50(18) . . . . ? C21 C11 C16 C15 179.68(12) . . . . ? K1 C11 C16 C15 71.92(10) . . . . ? C12 C11 C16 C31 176.07(12) . . . . ? C21 C11 C16 C31 -2.76(19) . . . . ? K1 C11 C16 C31 -110.51(11) . . . . ? C12 C11 C16 K1 -73.42(11) . . . . ? C21 C11 C16 K1 107.76(11) . . . . ? C14 C15 C16 C11 -0.04(19) . . . . ? K1 C15 C16 C11 -71.96(10) . . . . ? C14 C15 C16 C31 -177.72(12) . . . . ? K1 C15 C16 C31 110.36(10) . . . . ? C14 C15 C16 K1 71.92(12) . . . . ? O4A K1 C16 C11 170.6(3) . . . . ? O2 K1 C16 C11 -74.64(8) . . . . ? O3 K1 C16 C11 169.33(10) . . . . ? O4 K1 C16 C11 -175.23(8) . . . . ? O1 K1 C16 C11 -57.46(7) . . . . ? O5 K1 C16 C11 -151.05(9) . . . . ? C15 K1 C16 C11 121.88(11) . . . . ? C13A K1 C16 C11 8.40(8) . . . . ? C14 K1 C16 C11 93.07(8) . . . . ? C12 K1 C16 C11 30.67(7) . . . . ? O4A K1 C16 C15 48.7(3) . . . . ? O2 K1 C16 C15 163.48(7) . . . . ? O3 K1 C16 C15 47.45(15) . . . . ? O4 K1 C16 C15 62.89(8) . . . . ? O1 K1 C16 C15 -179.34(8) . . . . ? O5 K1 C16 C15 87.07(8) . . . . ? C11 K1 C16 C15 -121.88(11) . . . . ? C13A K1 C16 C15 -113.48(8) . . . . ? C14 K1 C16 C15 -28.81(7) . . . . ? C12 K1 C16 C15 -91.21(8) . . . . ? O4A K1 C16 C31 -67.8(3) . . . . ? O2 K1 C16 C31 46.99(9) . . . . ? O3 K1 C16 C31 -69.05(15) . . . . ? O4 K1 C16 C31 -53.60(9) . . . . ? O1 K1 C16 C31 64.16(8) . . . . ? O5 K1 C16 C31 -29.42(7) . . . . ? C15 K1 C16 C31 -116.49(12) . . . . ? C11 K1 C16 C31 121.62(12) . . . . ? C13A K1 C16 C31 130.02(8) . . . . ? C14 K1 C16 C31 -145.30(10) . . . . ? C12 K1 C16 C31 152.29(10) . . . . ? C12 C11 C21 C26 -69.63(15) . . . . ? C16 C11 C21 C26 109.22(14) . . . . ? K1 C11 C21 C26 -163.69(9) . . . . ? C12 C11 C21 C22 103.06(14) . . . . ? C16 C11 C21 C22 -78.09(16) . . . . ? K1 C11 C21 C22 9.00(14) . . . . ? C1 O1 C22 C23 2.56(17) . . . . ? K1 O1 C22 C23 155.83(9) . . . . ? C1 O1 C22 C21 -176.23(11) . . . . ? K1 O1 C22 C21 -22.96(15) . . . . ? C26 C21 C22 O1 179.16(11) . . . . ? C11 C21 C22 O1 6.44(18) . . . . ? C26 C21 C22 C23 0.32(18) . . . . ? C11 C21 C22 C23 -172.39(12) . . . . ? O1 C22 C23 C24 -179.10(11) . . . . ? C21 C22 C23 C24 -0.34(19) . . . . ? C22 C23 C24 C25 -0.2(2) . . . . ? C23 C24 C25 C26 0.8(2) . . . . ? C24 C25 C26 C21 -0.8(2) . . . . ? C22 C21 C26 C25 0.25(19) . . . . ? C11 C21 C26 C25 173.27(12) . . . . ? C11 C16 C31 C36 -59.39(17) . . . . ? C15 C16 C31 C36 118.18(13) . . . . ? K1 C16 C31 C36 -151.67(10) . . . . ? C11 C16 C31 C32 126.75(13) . . . . ? C15 C16 C31 C32 -55.68(16) . . . . ? K1 C16 C31 C32 34.47(13) . . . . ? C8 O5 C32 C33 -30.63(19) . . . . ? K1 O5 C32 C33 151.32(10) . . . . ? C8 O5 C32 C31 150.91(12) . . . . ? K1 O5 C32 C31 -27.13(15) . . . . ? C36 C31 C32 O5 178.13(11) . . . . ? C16 C31 C32 O5 -7.81(17) . . . . ? C36 C31 C32 C33 -0.37(19) . . . . ? C16 C31 C32 C33 173.69(12) . . . . ? O5 C32 C33 C34 -178.60(12) . . . . ? C31 C32 C33 C34 -0.2(2) . . . . ? C32 C33 C34 C35 0.6(2) . . . . ? C33 C34 C35 C36 -0.4(2) . . . . ? C34 C35 C36 C31 -0.2(2) . . . . ? C32 C31 C36 C35 0.59(19) . . . . ? C16 C31 C36 C35 -173.40(12) . . . . ? C31A B1 C11A C12A -10.41(16) . . . . ? C21A B1 C11A C12A -132.13(12) . . . . ? C41A B1 C11A C12A 110.50(13) . . . . ? C31A B1 C11A C16A 168.20(11) . . . . ? C21A B1 C11A C16A 46.48(15) . . . . ? C41A B1 C11A C16A -70.89(14) . . . . ? C16A C11A C12A C13A 1.60(18) . . . . ? B1 C11A C12A C13A -179.71(12) . . . . ? C11A C12A C13A C14A -0.5(2) . . . . ? C11A C12A C13A K1 -111.14(12) . . . . ? O4A K1 C13A C14A -149.9(5) . . . . ? O2 K1 C13A C14A 119.99(10) . . . . ? O3 K1 C13A C14A -175.25(10) . . . . ? O4 K1 C13A C14A -175.18(9) . . . . ? O1 K1 C13A C14A 57.08(9) . . . . ? O5 K1 C13A C14A 50.52(15) . . . . ? C16 K1 C13A C14A -0.77(10) . . . . ? C15 K1 C13A C14A -28.85(11) . . . . ? C11 K1 C13A C14A 2.82(9) . . . . ? C14 K1 C13A C14A -46.29(10) . . . . ? C12 K1 C13A C14A -16.43(9) . . . . ? O4A K1 C13A C12A -28.1(5) . . . . ? O2 K1 C13A C12A -118.22(9) . . . . ? O3 K1 C13A C12A -53.46(8) . . . . ? O4 K1 C13A C12A -53.39(11) . . . . ? O1 K1 C13A C12A 178.87(9) . . . . ? O5 K1 C13A C12A 172.32(8) . . . . ? C16 K1 C13A C12A 121.02(8) . . . . ? C15 K1 C13A C12A 92.94(9) . . . . ? C11 K1 C13A C12A 124.62(9) . . . . ? C14 K1 C13A C12A 75.51(9) . . . . ? C12 K1 C13A C12A 105.37(9) . . . . ? C12A C13A C14A C15A -0.3(2) . . . . ? K1 C13A C14A C15A 99.55(12) . . . . ? C13A C14A C15A C16A -0.19(19) . . . . ? C14A C15A C16A C11A 1.5(2) . . . . ? C12A C11A C16A C15A -2.09(18) . . . . ? B1 C11A C16A C15A 179.18(11) . . . . ? C31A B1 C21A C26A 112.71(13) . . . . ? C41A B1 C21A C26A -7.71(16) . . . . ? C11A B1 C21A C26A -127.62(12) . . . . ? C31A B1 C21A C22A -70.22(14) . . . . ? C41A B1 C21A C22A 169.36(10) . . . . ? C11A B1 C21A C22A 49.46(14) . . . . ? C26A C21A C22A C23A 0.95(18) . . . . ? B1 C21A C22A C23A -176.38(11) . . . . ? C21A C22A C23A C24A -0.20(19) . . . . ? C22A C23A C24A C25A -0.66(19) . . . . ? C23A C24A C25A C26A 0.7(2) . . . . ? C24A C25A C26A C21A 0.1(2) . . . . ? C22A C21A C26A C25A -0.91(18) . . . . ? B1 C21A C26A C25A 176.31(12) . . . . ? C21A B1 C31A C36A 12.27(17) . . . . ? C41A B1 C31A C36A 131.79(12) . . . . ? C11A B1 C31A C36A -105.90(13) . . . . ? C21A B1 C31A C32A -169.58(11) . . . . ? C41A B1 C31A C32A -50.07(15) . . . . ? C11A B1 C31A C32A 72.25(14) . . . . ? C36A C31A C32A C33A 0.20(18) . . . . ? B1 C31A C32A C33A -178.11(12) . . . . ? C31A C32A C33A C34A -0.8(2) . . . . ? C32A C33A C34A C35A 0.6(2) . . . . ? C33A C34A C35A C36A 0.1(2) . . . . ? C34A C35A C36A C31A -0.8(2) . . . . ? C32A C31A C36A C35A 0.59(19) . . . . ? B1 C31A C36A C35A 178.82(12) . . . . ? C31A B1 C41A C46A 152.95(12) . . . . ? C21A B1 C41A C46A -84.66(14) . . . . ? C11A B1 C41A C46A 32.06(16) . . . . ? C31A B1 C41A C42A -32.15(16) . . . . ? C21A B1 C41A C42A 90.24(14) . . . . ? C11A B1 C41A C42A -153.04(12) . . . . ? C46A C41A C42A C43A -0.99(19) . . . . ? B1 C41A C42A C43A -176.31(12) . . . . ? C41A C42A C43A C44A 1.0(2) . . . . ? C42A C43A C44A C45A -0.2(2) . . . . ? C43A C44A C45A C46A -0.6(2) . . . . ? C44A C45A C46A C41A 0.7(2) . . . . ? C42A C41A C46A C45A 0.15(19) . . . . ? B1 C41A C46A C45A 175.36(12) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 66.49 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.220 _refine_diff_density_min -0.302 _refine_diff_density_rms 0.032 # Attachment 'raj3ya.cif' data_raj3ya _database_code_depnum_ccdc_archive 'CCDC 738413' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H59 B K N O6' _chemical_formula_weight 891.95 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' B B 0.0090 0.0039 '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' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7324(2) _cell_length_b 13.8365(3) _cell_length_c 17.2011(4) _cell_angle_alpha 77.8290(10) _cell_angle_beta 89.3530(10) _cell_angle_gamma 77.0660(10) _cell_volume 2431.85(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7569 _cell_measurement_theta_min 3 _cell_measurement_theta_max 61 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.218 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 1.358 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5801 _exptl_absorpt_correction_T_max 0.8762 _exptl_absorpt_process_details ; Numerical (based on real shape of the crystal) absorption correction followed by: SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20552 _diffrn_reflns_av_R_equivalents 0.0141 _diffrn_reflns_av_sigmaI/netI 0.0117 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 61.58 _reflns_number_total 7178 _reflns_number_gt 6978 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XS/SHELXTL v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.8612P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7178 _refine_ls_number_parameters 843 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0319 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0869 _refine_ls_wR_factor_gt 0.0864 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.002 _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 K1 K 0.35062(3) 0.11272(2) 0.760313(17) 0.02513(10) Uani 0.883(3) 1 d PD A 1 O1Q O 0.32008(13) 0.23953(9) 0.86229(7) 0.0470(3) Uani 1 1 d D . . C1Q C 0.22739(18) 0.33348(15) 0.85510(14) 0.0477(5) Uani 1 1 d D A . C2Q C 0.27897(16) 0.39502(14) 0.90575(13) 0.0432(4) Uani 1 1 d D . . C3Q C 0.42108(16) 0.34704(13) 0.91298(11) 0.0364(4) Uani 1 1 d D A . C4Q C 0.4227(2) 0.23818(14) 0.91640(12) 0.0493(5) Uani 1 1 d D A . H1QA H 0.2228(19) 0.3649(16) 0.7957(14) 0.056(6) Uiso 1 1 d . . . H1QB H 0.146(2) 0.3186(16) 0.8739(13) 0.061(6) Uiso 1 1 d . . . H2QA H 0.2565(19) 0.4669(17) 0.8835(12) 0.052(5) Uiso 1 1 d . . . H2QB H 0.239(2) 0.3864(17) 0.9636(14) 0.070(7) Uiso 1 1 d . . . H3QA H 0.4617(19) 0.3752(15) 0.8644(12) 0.048(5) Uiso 1 1 d . . . H3QB H 0.4650(17) 0.3542(13) 0.9606(12) 0.041(5) Uiso 1 1 d . . . H4QA H 0.504(2) 0.1990(18) 0.8981(13) 0.066(6) Uiso 1 1 d . . . H4QB H 0.402(2) 0.2039(17) 0.9698(14) 0.061(6) Uiso 1 1 d . . . K1A K 0.35062(3) 0.11272(2) 0.760313(17) 0.02513(10) Uani 0.117(3) 1 d PD A 2 O1QA O 0.3551(17) -0.0057(18) 0.6587(16) 0.020(5) Uiso 0.117(3) 1 d PD A 2 C1QA C 0.4730(14) -0.0756(11) 0.6547(10) 0.050(5) Uiso 0.117(3) 1 d PD A 2 H1Q1 H 0.5046 -0.1141 0.7087 0.060 Uiso 0.117(3) 1 calc PR A 2 H1Q2 H 0.5382 -0.0391 0.6305 0.060 Uiso 0.117(3) 1 calc PR A 2 C2QA C 0.4490(13) -0.1443(12) 0.6059(10) 0.052(5) Uiso 0.117(3) 1 d PD A 2 H2Q1 H 0.5035 -0.2133 0.6238 0.062 Uiso 0.117(3) 1 calc PR A 2 H2Q2 H 0.4629 -0.1187 0.5490 0.062 Uiso 0.117(3) 1 calc PR A 2 C3QA C 0.3084(13) -0.1427(10) 0.6206(10) 0.046(4) Uiso 0.117(3) 1 d PD A 2 H3Q1 H 0.2678 -0.1633 0.5772 0.055 Uiso 0.117(3) 1 calc PR A 2 H3Q2 H 0.2975 -0.1875 0.6720 0.055 Uiso 0.117(3) 1 calc PR A 2 C4QA C 0.2553(12) -0.0328(9) 0.6216(9) 0.038(4) Uiso 0.117(3) 1 d PD A 2 H4Q1 H 0.2356 0.0085 0.5669 0.046 Uiso 0.117(3) 1 calc PR A 2 H4Q2 H 0.1767 -0.0243 0.6525 0.046 Uiso 0.117(3) 1 calc PR A 2 N1S N 0.3657(4) -0.0206(4) 0.6575(3) 0.0543(13) Uani 0.883(3) 1 d P A 1 C1S C 0.38233(17) -0.10357(15) 0.65346(11) 0.0339(5) Uani 0.883(3) 1 d P A 1 C2S C 0.4010(2) -0.20898(16) 0.65075(15) 0.0430(6) Uani 0.883(3) 1 d P A 1 H2SA H 0.320(3) -0.223(2) 0.6420(17) 0.076(8) Uiso 0.883(3) 1 d P A 1 H2SB H 0.458(3) -0.224(2) 0.6095(18) 0.076(8) Uiso 0.883(3) 1 d P A 1 H2SC H 0.438(3) -0.254(2) 0.704(2) 0.095(10) Uiso 0.883(3) 1 d P A 1 O1 O 0.53552(9) -0.10153(7) 0.86005(6) 0.0264(2) Uani 1 1 d . . . O2 O 0.60989(9) 0.09142(8) 0.81028(6) 0.0288(2) Uani 1 1 d . . . O3 O 0.52200(9) 0.18960(8) 0.65575(6) 0.0302(2) Uani 1 1 d . . . O4 O 0.25652(9) 0.25225(8) 0.62030(6) 0.0273(2) Uani 1 1 d . . . O5 O 0.06005(9) 0.21719(7) 0.72739(6) 0.0275(2) Uani 1 1 d . . . C1 C 0.66641(14) -0.09298(12) 0.85713(10) 0.0299(3) Uani 1 1 d . A . C2 C 0.66920(15) 0.00919(12) 0.87242(9) 0.0290(3) Uani 1 1 d . A . C3 C 0.69546(16) 0.11552(16) 0.74886(11) 0.0433(5) Uani 1 1 d . A . C4 C 0.62866(18) 0.21041(16) 0.69180(12) 0.0462(5) Uani 1 1 d . A . C5 C 0.46689(15) 0.26651(13) 0.58876(10) 0.0319(4) Uani 1 1 d . A . C6 C 0.34904(14) 0.24115(12) 0.56060(9) 0.0284(3) Uani 1 1 d . A . C7 C 0.13511(14) 0.24054(13) 0.59586(9) 0.0313(3) Uani 1 1 d . A . C8 C 0.03696(15) 0.28268(13) 0.64967(10) 0.0335(4) Uani 1 1 d . A . C11 C 0.28091(13) -0.11109(10) 0.86931(8) 0.0230(3) Uani 1 1 d . . . C12 C 0.18095(13) -0.08371(11) 0.81204(9) 0.0249(3) Uani 1 1 d . A . C13 C 0.08624(13) 0.00365(11) 0.80802(9) 0.0251(3) Uani 1 1 d . . . C14 C 0.08689(12) 0.06617(10) 0.86183(8) 0.0218(3) Uani 1 1 d . A . C15 C 0.18431(13) 0.03720(11) 0.92086(8) 0.0241(3) Uani 1 1 d . . . C16 C 0.28015(13) -0.04982(11) 0.92412(8) 0.0242(3) Uani 1 1 d . A . C21 C 0.38437(14) -0.20306(11) 0.87031(8) 0.0247(3) Uani 1 1 d . A . C22 C 0.35591(16) -0.29677(12) 0.87390(10) 0.0339(4) Uani 1 1 d . . . C23 C 0.45206(18) -0.38289(13) 0.87374(11) 0.0422(4) Uani 1 1 d . A . C24 C 0.57782(17) -0.37465(12) 0.86836(10) 0.0375(4) Uani 1 1 d . . . C25 C 0.60937(15) -0.28222(11) 0.86332(9) 0.0296(3) Uani 1 1 d . A . C26 C 0.51319(14) -0.19660(11) 0.86485(8) 0.0247(3) Uani 1 1 d . A . C31 C -0.01226(13) 0.16215(10) 0.85498(8) 0.0228(3) Uani 1 1 d . . . C32 C -0.09342(14) 0.17935(12) 0.91680(9) 0.0274(3) Uani 1 1 d . A . C33 C -0.18876(15) 0.26786(12) 0.90875(10) 0.0337(4) Uani 1 1 d . . . C34 C -0.20217(15) 0.34014(12) 0.83868(10) 0.0338(4) Uani 1 1 d . A . C35 C -0.12128(14) 0.32617(12) 0.77645(10) 0.0300(3) Uani 1 1 d . . . C36 C -0.02632(13) 0.23736(11) 0.78462(9) 0.0243(3) Uani 1 1 d . A . H1A H 0.7004(15) -0.1032(12) 0.8038(10) 0.030(4) Uiso 1 1 d . . . H1B H 0.7178(16) -0.1448(13) 0.8990(10) 0.028(4) Uiso 1 1 d . . . H2A H 0.6195(15) 0.0185(12) 0.9224(10) 0.027(4) Uiso 1 1 d . . . H2B H 0.7601(16) 0.0132(12) 0.8819(9) 0.028(4) Uiso 1 1 d . . . H3A H 0.769(2) 0.1290(15) 0.7727(12) 0.054(6) Uiso 1 1 d . . . H3B H 0.722(2) 0.0580(17) 0.7202(13) 0.056(6) Uiso 1 1 d . . . H4A H 0.688(2) 0.2314(16) 0.6508(13) 0.059(6) Uiso 1 1 d . . . H4B H 0.598(2) 0.2667(17) 0.7214(13) 0.054(6) Uiso 1 1 d . . . H5A H 0.4466(17) 0.3321(15) 0.6031(10) 0.038(5) Uiso 1 1 d . . . H5B H 0.5300(17) 0.2693(13) 0.5454(11) 0.039(5) Uiso 1 1 d . . . H6A H 0.3683(15) 0.1714(13) 0.5524(9) 0.028(4) Uiso 1 1 d . . . H6B H 0.3164(16) 0.2888(13) 0.5087(11) 0.033(4) Uiso 1 1 d . . . H7A H 0.1133(15) 0.2786(13) 0.5401(11) 0.032(4) Uiso 1 1 d . . . H7B H 0.1375(16) 0.1685(14) 0.5979(10) 0.032(4) Uiso 1 1 d . . . H8A H 0.0459(16) 0.3507(14) 0.6545(10) 0.036(4) Uiso 1 1 d . . . H8B H -0.0503(18) 0.2832(13) 0.6293(10) 0.037(4) Uiso 1 1 d . . . H12 H 0.1785(14) -0.1249(12) 0.7734(10) 0.025(4) Uiso 1 1 d . . . H13 H 0.0191(16) 0.0213(13) 0.7671(10) 0.033(4) Uiso 1 1 d . . . H15 H 0.1861(14) 0.0827(11) 0.9581(9) 0.022(4) Uiso 1 1 d . . . H16 H 0.3470(15) -0.0695(12) 0.9647(10) 0.025(4) Uiso 1 1 d . . . H22 H 0.2697(17) -0.3024(12) 0.8767(10) 0.033(4) Uiso 1 1 d . . . H23 H 0.4297(19) -0.4474(16) 0.8798(12) 0.052(5) Uiso 1 1 d . . . H24 H 0.6447(19) -0.4336(15) 0.8696(11) 0.046(5) Uiso 1 1 d . . . H25 H 0.6961(18) -0.2784(12) 0.8578(10) 0.033(4) Uiso 1 1 d . . . H32 H -0.0850(15) 0.1283(13) 0.9651(10) 0.028(4) Uiso 1 1 d . . . H33 H -0.2428(17) 0.2774(13) 0.9495(11) 0.038(5) Uiso 1 1 d . . . H34 H -0.2648(17) 0.4016(14) 0.8320(10) 0.035(4) Uiso 1 1 d . . . H35 H -0.1289(16) 0.3774(14) 0.7296(11) 0.035(4) Uiso 1 1 d . . . B1 B 0.05360(15) 0.29206(12) 0.32741(9) 0.0222(3) Uani 1 1 d . . . C11A C -0.09279(13) 0.32946(10) 0.35677(8) 0.0221(3) Uani 1 1 d . . . C12A C -0.18648(14) 0.40487(11) 0.30913(9) 0.0276(3) Uani 1 1 d . . . C13A C -0.30423(14) 0.44621(12) 0.33753(10) 0.0332(4) Uani 1 1 d . . . C14A C -0.33346(14) 0.41247(12) 0.41580(10) 0.0307(3) Uani 1 1 d . . . C15A C -0.24384(14) 0.33656(11) 0.46459(9) 0.0269(3) Uani 1 1 d . . . C16A C -0.12711(13) 0.29601(11) 0.43516(9) 0.0238(3) Uani 1 1 d . . . C21A C 0.11277(14) 0.17164(10) 0.36912(8) 0.0243(3) Uani 1 1 d . . . C22A C 0.03625(16) 0.10010(11) 0.38014(9) 0.0300(3) Uani 1 1 d . . . C23A C 0.08334(18) -0.00247(12) 0.41349(10) 0.0384(4) Uani 1 1 d . . . C24A C 0.2109(2) -0.03774(13) 0.43767(12) 0.0492(5) Uani 1 1 d . . . C25A C 0.2909(2) 0.02957(14) 0.42658(13) 0.0537(5) Uani 1 1 d . . . C26A C 0.24157(17) 0.13178(12) 0.39314(10) 0.0371(4) Uani 1 1 d . . . C31A C 0.14051(12) 0.36563(10) 0.35328(8) 0.0206(3) Uani 1 1 d . . . C32A C 0.10293(13) 0.42782(10) 0.40801(8) 0.0213(3) Uani 1 1 d . . . C33A C 0.17992(13) 0.48641(10) 0.43095(9) 0.0243(3) Uani 1 1 d . . . C34A C 0.29807(14) 0.48741(11) 0.39796(9) 0.0257(3) Uani 1 1 d . . . C35A C 0.33810(14) 0.42868(11) 0.34218(9) 0.0265(3) Uani 1 1 d . . . C36A C 0.26084(13) 0.36936(11) 0.32111(9) 0.0238(3) Uani 1 1 d . . . C41A C 0.05054(12) 0.30645(10) 0.22984(8) 0.0216(3) Uani 1 1 d . . . C42A C 0.05323(13) 0.39980(11) 0.17869(9) 0.0254(3) Uani 1 1 d . . . C43A C 0.04260(14) 0.41458(12) 0.09649(9) 0.0293(3) Uani 1 1 d . . . C44A C 0.02631(14) 0.33645(12) 0.06124(9) 0.0291(3) Uani 1 1 d . . . C45A C 0.02344(13) 0.24340(12) 0.10971(9) 0.0263(3) Uani 1 1 d . . . C46A C 0.03675(12) 0.22921(11) 0.19183(8) 0.0222(3) Uani 1 1 d . . . H12A H -0.1701(15) 0.4305(12) 0.2538(10) 0.026(4) Uiso 1 1 d . . . H13A H -0.3643(17) 0.4978(14) 0.3032(11) 0.039(5) Uiso 1 1 d . . . H14A H -0.4153(18) 0.4412(13) 0.4372(10) 0.038(5) Uiso 1 1 d . . . H15A H -0.2614(15) 0.3108(12) 0.5203(11) 0.030(4) Uiso 1 1 d . . . H16A H -0.0664(15) 0.2424(12) 0.4713(9) 0.023(4) Uiso 1 1 d . . . H22A H -0.0533(16) 0.1240(12) 0.3646(9) 0.025(4) Uiso 1 1 d . . . H23A H 0.0239(18) -0.0463(14) 0.4201(11) 0.043(5) Uiso 1 1 d . . . H24A H 0.243(2) -0.1099(17) 0.4629(13) 0.060(6) Uiso 1 1 d . . . H25A H 0.384(2) 0.0057(16) 0.4438(13) 0.062(6) Uiso 1 1 d . . . H26A H 0.3000(17) 0.1765(14) 0.3872(10) 0.039(5) Uiso 1 1 d . . . H32A H 0.0209(16) 0.4299(11) 0.4308(9) 0.025(4) Uiso 1 1 d . . . H33A H 0.1517(15) 0.5277(12) 0.4706(10) 0.028(4) Uiso 1 1 d . . . H34A H 0.3510(15) 0.5278(12) 0.4127(9) 0.026(4) Uiso 1 1 d . . . H35A H 0.4190(16) 0.4283(12) 0.3177(9) 0.027(4) Uiso 1 1 d . . . H36A H 0.2904(15) 0.3296(12) 0.2841(10) 0.027(4) Uiso 1 1 d . . . H42A H 0.0644(15) 0.4564(13) 0.2012(9) 0.028(4) Uiso 1 1 d . . . H43A H 0.0471(16) 0.4783(14) 0.0644(11) 0.035(4) Uiso 1 1 d . . . H44A H 0.0174(15) 0.3473(12) 0.0032(11) 0.032(4) Uiso 1 1 d . . . H45A H 0.0099(15) 0.1898(13) 0.0856(9) 0.027(4) Uiso 1 1 d . . . H46A H 0.0360(14) 0.1635(13) 0.2238(10) 0.025(4) Uiso 1 1 d . . . 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 K1 0.02412(17) 0.02797(18) 0.02364(18) -0.00306(13) 0.00105(12) -0.00894(13) O1Q 0.0685(8) 0.0319(6) 0.0440(7) -0.0131(5) 0.0011(6) -0.0137(6) C1Q 0.0384(10) 0.0451(11) 0.0660(14) -0.0222(10) 0.0040(9) -0.0133(8) C2Q 0.0327(9) 0.0350(10) 0.0659(13) -0.0186(9) 0.0012(8) -0.0085(7) C3Q 0.0340(9) 0.0372(9) 0.0371(10) -0.0088(8) 0.0019(7) -0.0053(7) C4Q 0.0749(14) 0.0336(9) 0.0337(11) -0.0073(8) -0.0091(9) -0.0001(9) K1A 0.02412(17) 0.02797(18) 0.02364(18) -0.00306(13) 0.00105(12) -0.00894(13) N1S 0.080(2) 0.038(2) 0.0519(16) -0.0163(15) 0.0178(13) -0.0227(15) C1S 0.0346(10) 0.0412(12) 0.0306(10) -0.0120(8) 0.0049(7) -0.0147(8) C2S 0.0382(12) 0.0393(12) 0.0561(15) -0.0233(10) -0.0014(10) -0.0057(9) O1 0.0199(5) 0.0230(5) 0.0366(6) -0.0074(4) 0.0019(4) -0.0045(4) O2 0.0255(5) 0.0331(6) 0.0273(6) -0.0003(4) -0.0025(4) -0.0112(4) O3 0.0238(5) 0.0361(6) 0.0288(6) 0.0036(4) -0.0036(4) -0.0126(4) O4 0.0215(5) 0.0343(6) 0.0244(5) -0.0011(4) 0.0010(4) -0.0075(4) O5 0.0224(5) 0.0279(5) 0.0256(6) 0.0036(4) 0.0021(4) -0.0008(4) C1 0.0192(7) 0.0340(8) 0.0356(9) -0.0064(7) -0.0005(6) -0.0052(6) C2 0.0259(8) 0.0339(8) 0.0267(8) -0.0029(6) -0.0044(6) -0.0088(6) C3 0.0238(8) 0.0691(13) 0.0339(10) 0.0077(9) -0.0038(7) -0.0217(8) C4 0.0367(10) 0.0627(13) 0.0391(11) 0.0120(9) -0.0080(8) -0.0324(9) C5 0.0277(8) 0.0354(9) 0.0287(9) 0.0056(7) 0.0018(6) -0.0107(7) C6 0.0256(8) 0.0332(9) 0.0229(8) 0.0009(7) 0.0018(6) -0.0058(6) C7 0.0236(8) 0.0413(10) 0.0252(9) 0.0045(7) -0.0034(6) -0.0097(7) C8 0.0235(8) 0.0356(9) 0.0320(9) 0.0094(7) -0.0024(6) -0.0027(7) C11 0.0226(7) 0.0224(7) 0.0246(8) -0.0025(6) 0.0059(6) -0.0088(6) C12 0.0244(7) 0.0250(7) 0.0297(8) -0.0088(6) 0.0033(6) -0.0118(6) C13 0.0206(7) 0.0267(7) 0.0291(8) -0.0045(6) -0.0012(6) -0.0093(6) C14 0.0197(7) 0.0231(7) 0.0231(7) -0.0016(6) 0.0040(5) -0.0094(6) C15 0.0256(7) 0.0257(7) 0.0212(8) -0.0050(6) 0.0032(6) -0.0063(6) C16 0.0237(7) 0.0262(7) 0.0209(8) -0.0020(6) -0.0001(6) -0.0045(6) C21 0.0270(8) 0.0243(7) 0.0223(8) -0.0044(6) 0.0031(6) -0.0054(6) C22 0.0333(9) 0.0287(8) 0.0425(10) -0.0101(7) 0.0077(7) -0.0106(7) C23 0.0483(11) 0.0244(8) 0.0572(12) -0.0140(8) 0.0112(8) -0.0104(8) C24 0.0402(10) 0.0246(8) 0.0446(10) -0.0105(7) 0.0083(7) 0.0015(7) C25 0.0277(8) 0.0295(8) 0.0303(9) -0.0089(6) 0.0040(6) -0.0014(6) C26 0.0280(8) 0.0241(7) 0.0215(8) -0.0051(6) 0.0015(6) -0.0049(6) C31 0.0181(7) 0.0245(7) 0.0274(8) -0.0056(6) -0.0006(5) -0.0081(6) C32 0.0249(8) 0.0310(8) 0.0280(9) -0.0073(7) 0.0012(6) -0.0091(6) C33 0.0264(8) 0.0391(9) 0.0379(10) -0.0168(8) 0.0065(7) -0.0045(7) C34 0.0252(8) 0.0290(8) 0.0461(10) -0.0129(7) 0.0006(7) 0.0004(7) C35 0.0241(8) 0.0257(8) 0.0379(9) -0.0031(7) -0.0035(6) -0.0040(6) C36 0.0177(7) 0.0269(7) 0.0288(8) -0.0052(6) 0.0004(6) -0.0070(6) B1 0.0211(8) 0.0228(8) 0.0222(9) -0.0042(6) 0.0013(6) -0.0042(6) C11A 0.0226(7) 0.0216(7) 0.0253(8) -0.0074(6) 0.0004(6) -0.0092(6) C12A 0.0238(8) 0.0307(8) 0.0277(9) -0.0046(6) 0.0018(6) -0.0066(6) C13A 0.0222(8) 0.0358(9) 0.0386(10) -0.0059(7) -0.0025(7) -0.0023(7) C14A 0.0199(7) 0.0376(9) 0.0394(9) -0.0163(7) 0.0054(6) -0.0090(6) C15A 0.0267(8) 0.0320(8) 0.0286(9) -0.0123(7) 0.0061(6) -0.0148(6) C16A 0.0233(7) 0.0250(7) 0.0257(8) -0.0067(6) 0.0014(6) -0.0094(6) C21A 0.0313(8) 0.0247(7) 0.0170(7) -0.0060(6) 0.0027(6) -0.0049(6) C22A 0.0355(9) 0.0262(8) 0.0280(8) -0.0054(6) 0.0068(6) -0.0073(7) C23A 0.0560(11) 0.0251(8) 0.0359(10) -0.0070(7) 0.0145(8) -0.0132(8) C24A 0.0639(13) 0.0223(9) 0.0529(12) 0.0008(8) -0.0058(9) -0.0001(8) C25A 0.0499(12) 0.0314(10) 0.0702(14) -0.0031(9) -0.0190(10) 0.0041(8) C26A 0.0378(9) 0.0254(8) 0.0452(10) -0.0055(7) -0.0096(7) -0.0026(7) C31A 0.0200(7) 0.0184(7) 0.0197(7) 0.0005(5) -0.0021(5) -0.0006(5) C32A 0.0182(7) 0.0207(7) 0.0221(7) -0.0010(5) 0.0006(5) -0.0021(5) C33A 0.0239(7) 0.0218(7) 0.0260(8) -0.0055(6) -0.0012(6) -0.0019(6) C34A 0.0227(7) 0.0226(7) 0.0312(8) -0.0038(6) -0.0044(6) -0.0055(6) C35A 0.0185(7) 0.0297(8) 0.0291(8) -0.0021(6) 0.0015(6) -0.0049(6) C36A 0.0221(7) 0.0250(7) 0.0230(8) -0.0056(6) 0.0009(6) -0.0022(6) C41A 0.0140(6) 0.0242(7) 0.0251(8) -0.0040(6) 0.0003(5) -0.0024(5) C42A 0.0238(7) 0.0241(7) 0.0269(8) -0.0044(6) -0.0011(6) -0.0033(6) C43A 0.0297(8) 0.0290(8) 0.0246(9) 0.0020(7) -0.0015(6) -0.0047(6) C44A 0.0247(8) 0.0405(9) 0.0200(8) -0.0044(7) -0.0009(6) -0.0045(6) C45A 0.0207(7) 0.0318(8) 0.0277(8) -0.0098(7) -0.0001(6) -0.0057(6) C46A 0.0173(7) 0.0245(7) 0.0244(8) -0.0034(6) 0.0011(5) -0.0052(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 K1 O1Q 2.7001(12) . ? K1 O3 2.7828(10) . ? K1 O4 2.7873(10) . ? K1 N1S 2.791(4) . ? K1 O2 2.8546(10) . ? K1 O5 3.1324(10) . ? K1 O1 3.3119(10) . ? K1 C15 3.3780(14) . ? K1 C16 3.4074(14) . ? K1 C14 3.4213(13) . ? K1 C11 3.4961(13) . ? K1 C13 3.5134(14) . ? O1Q C1Q 1.432(2) . ? O1Q C4Q 1.444(2) . ? C1Q C2Q 1.525(3) . ? C1Q H1QA 1.02(2) . ? C1Q H1QB 0.98(2) . ? C2Q C3Q 1.516(2) . ? C2Q H2QA 0.96(2) . ? C2Q H2QB 1.07(2) . ? C3Q C4Q 1.491(3) . ? C3Q H3QA 0.98(2) . ? C3Q H3QB 0.983(19) . ? C4Q H4QA 1.00(2) . ? C4Q H4QB 0.99(2) . ? O1QA C4QA 1.412(16) . ? O1QA C1QA 1.421(16) . ? C1QA C2QA 1.458(15) . ? C1QA H1Q1 0.9900 . ? C1QA H1Q2 0.9900 . ? C2QA C3QA 1.522(16) . ? C2QA H2Q1 0.9900 . ? C2QA H2Q2 0.9900 . ? C2QA H2SB 1.07(3) . ? C3QA C4QA 1.504(15) . ? C3QA H3Q1 0.9900 . ? C3QA H3Q2 0.9900 . ? C3QA H2SA 1.08(3) . ? C4QA H4Q1 0.9900 . ? C4QA H4Q2 0.9900 . ? N1S C1S 1.139(5) . ? C1S C2S 1.438(3) . ? C2S H2SA 0.96(3) . ? C2S H2SB 0.96(3) . ? C2S H2SC 1.01(3) . ? O1 C26 1.3747(17) . ? O1 C1 1.4353(17) . ? O2 C2 1.4214(18) . ? O2 C3 1.427(2) . ? O3 C4 1.4202(19) . ? O3 C5 1.4235(18) . ? O4 C7 1.4270(18) . ? O4 C6 1.4280(18) . ? O5 C36 1.3732(17) . ? O5 C8 1.4372(18) . ? C1 C2 1.498(2) . ? C1 H1A 1.009(17) . ? C1 H1B 0.975(17) . ? C2 H2A 1.023(16) . ? C2 H2B 1.007(17) . ? C3 C4 1.501(3) . ? C3 H3A 0.97(2) . ? C3 H3B 1.01(2) . ? C4 H4A 0.99(2) . ? C4 H4B 1.01(2) . ? C5 C6 1.497(2) . ? C5 H5A 0.967(19) . ? C5 H5B 1.002(19) . ? C6 H6A 0.980(17) . ? C6 H6B 1.005(18) . ? C7 C8 1.496(2) . ? C7 H7A 0.995(18) . ? C7 H7B 0.984(18) . ? C8 H8A 0.987(19) . ? C8 H8B 1.002(18) . ? C11 C16 1.393(2) . ? C11 C12 1.396(2) . ? C11 C21 1.487(2) . ? C12 C13 1.384(2) . ? C12 H12 0.966(16) . ? C13 C14 1.395(2) . ? C13 H13 0.967(18) . ? C14 C15 1.396(2) . ? C14 C31 1.488(2) . ? C15 C16 1.389(2) . ? C15 H15 0.993(16) . ? C16 H16 0.959(17) . ? C21 C22 1.386(2) . ? C21 C26 1.406(2) . ? C22 C23 1.391(2) . ? C22 H22 0.946(18) . ? C23 C24 1.380(3) . ? C23 H23 0.96(2) . ? C24 C25 1.380(2) . ? C24 H24 0.95(2) . ? C25 C26 1.391(2) . ? C25 H25 0.946(18) . ? C31 C32 1.392(2) . ? C31 C36 1.405(2) . ? C32 C33 1.392(2) . ? C32 H32 0.961(17) . ? C33 C34 1.380(2) . ? C33 H33 0.917(19) . ? C34 C35 1.389(2) . ? C34 H34 0.944(18) . ? C35 C36 1.392(2) . ? C35 H35 0.945(19) . ? B1 C41A 1.648(2) . ? B1 C11A 1.649(2) . ? B1 C21A 1.651(2) . ? B1 C31A 1.652(2) . ? C11A C12A 1.400(2) . ? C11A C16A 1.404(2) . ? C12A C13A 1.394(2) . ? C12A H12A 0.972(17) . ? C13A C14A 1.386(2) . ? C13A H13A 0.948(19) . ? C14A C15A 1.388(2) . ? C14A H14A 0.981(18) . ? C15A C16A 1.390(2) . ? C15A H15A 0.982(18) . ? C16A H16A 0.980(16) . ? C21A C26A 1.400(2) . ? C21A C22A 1.404(2) . ? C22A C23A 1.393(2) . ? C22A H22A 0.964(17) . ? C23A C24A 1.383(3) . ? C23A H23A 0.96(2) . ? C24A C25A 1.386(3) . ? C24A H24A 0.99(2) . ? C25A C26A 1.393(2) . ? C25A H25A 1.01(2) . ? C26A H26A 0.965(19) . ? C31A C32A 1.403(2) . ? C31A C36A 1.407(2) . ? C32A C33A 1.392(2) . ? C32A H32A 0.957(17) . ? C33A C34A 1.385(2) . ? C33A H33A 0.982(17) . ? C34A C35A 1.389(2) . ? C34A H34A 0.951(17) . ? C35A C36A 1.389(2) . ? C35A H35A 0.960(17) . ? C36A H36A 0.935(17) . ? C41A C46A 1.400(2) . ? C41A C42A 1.407(2) . ? C42A C43A 1.388(2) . ? C42A H42A 0.975(17) . ? C43A C44A 1.389(2) . ? C43A H43A 0.948(18) . ? C44A C45A 1.385(2) . ? C44A H44A 0.980(18) . ? C45A C46A 1.389(2) . ? C45A H45A 0.961(17) . ? C46A H46A 0.960(17) . ? 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 O1Q K1 O3 101.33(4) . . ? O1Q K1 O4 99.43(3) . . ? O3 K1 O4 60.83(3) . . ? O1Q K1 N1S 176.10(11) . . ? O3 K1 N1S 82.18(13) . . ? O4 K1 N1S 80.73(12) . . ? O1Q K1 O2 79.13(4) . . ? O3 K1 O2 59.22(3) . . ? O4 K1 O2 118.25(3) . . ? N1S K1 O2 104.27(9) . . ? O1Q K1 O5 79.79(4) . . ? O3 K1 O5 116.95(3) . . ? O4 K1 O5 56.99(3) . . ? N1S K1 O5 97.14(9) . . ? O2 K1 O5 157.07(3) . . ? O1Q K1 O1 104.73(3) . . ? O3 K1 O1 101.47(3) . . ? O4 K1 O1 152.68(3) . . ? N1S K1 O1 76.03(11) . . ? O2 K1 O1 55.74(3) . . ? O5 K1 O1 139.86(3) . . ? O1Q K1 C15 67.02(4) . . ? O3 K1 C15 165.66(3) . . ? O4 K1 C15 127.48(3) . . ? N1S K1 C15 109.76(13) . . ? O2 K1 C15 108.81(3) . . ? O5 K1 C15 70.55(3) . . ? O1 K1 C15 74.78(3) . . ? O1Q K1 C16 81.89(4) . . ? O3 K1 C16 152.34(3) . . ? O4 K1 C16 146.34(3) . . ? N1S K1 C16 95.80(13) . . ? O2 K1 C16 95.14(3) . . ? O5 K1 C16 90.70(3) . . ? O1 K1 C16 51.81(3) . . ? C15 K1 C16 23.62(3) . . ? O1Q K1 C14 76.60(4) . . ? O3 K1 C14 166.08(3) . . ? O4 K1 C14 105.66(3) . . ? N1S K1 C14 99.58(12) . . ? O2 K1 C14 132.49(3) . . ? O5 K1 C14 49.18(3) . . ? O1 K1 C14 92.32(3) . . ? C15 K1 C14 23.69(3) . . ? C16 K1 C14 41.53(3) . . ? O1Q K1 C11 104.98(4) . . ? O3 K1 C11 143.76(3) . . ? O4 K1 C11 136.15(3) . . ? N1S K1 C11 72.60(13) . . ? O2 K1 C11 101.93(3) . . ? O5 K1 C11 92.12(3) . . ? O1 K1 C11 47.86(3) . . ? C15 K1 C11 41.21(3) . . ? C16 K1 C11 23.24(3) . . ? C14 K1 C11 48.11(3) . . ? O1Q K1 C13 99.69(4) . . ? O3 K1 C13 153.71(3) . . ? O4 K1 C13 100.24(3) . . ? N1S K1 C13 76.47(12) . . ? O2 K1 C13 141.27(3) . . ? O5 K1 C13 52.12(3) . . ? O1 K1 C13 88.19(3) . . ? C15 K1 C13 40.61(3) . . ? C16 K1 C13 47.08(3) . . ? C14 K1 C13 23.16(3) . . ? C11 K1 C13 40.39(3) . . ? C1Q O1Q C4Q 108.81(13) . . ? C1Q O1Q K1 126.86(11) . . ? C4Q O1Q K1 121.35(10) . . ? O1Q C1Q C2Q 106.65(15) . . ? O1Q C1Q H1QA 103.8(12) . . ? C2Q C1Q H1QA 113.3(12) . . ? O1Q C1Q H1QB 108.5(13) . . ? C2Q C1Q H1QB 111.9(13) . . ? H1QA C1Q H1QB 112.1(17) . . ? C3Q C2Q C1Q 102.79(14) . . ? C3Q C2Q H2QA 115.4(12) . . ? C1Q C2Q H2QA 112.7(12) . . ? C3Q C2Q H2QB 109.9(12) . . ? C1Q C2Q H2QB 111.1(12) . . ? H2QA C2Q H2QB 105.0(17) . . ? C4Q C3Q C2Q 101.99(15) . . ? C4Q C3Q H3QA 110.1(11) . . ? C2Q C3Q H3QA 108.9(11) . . ? C4Q C3Q H3QB 110.3(11) . . ? C2Q C3Q H3QB 114.6(10) . . ? H3QA C3Q H3QB 110.6(16) . . ? O1Q C4Q C3Q 105.20(14) . . ? O1Q C4Q H4QA 107.6(13) . . ? C3Q C4Q H4QA 114.2(13) . . ? O1Q C4Q H4QB 107.2(13) . . ? C3Q C4Q H4QB 111.5(13) . . ? H4QA C4Q H4QB 110.8(18) . . ? C4QA O1QA C1QA 110.3(12) . . ? O1QA C1QA C2QA 107.2(12) . . ? O1QA C1QA H1Q1 110.3 . . ? C2QA C1QA H1Q1 110.3 . . ? O1QA C1QA H1Q2 110.3 . . ? C2QA C1QA H1Q2 110.3 . . ? H1Q1 C1QA H1Q2 108.5 . . ? C1QA C2QA C3QA 101.3(11) . . ? C1QA C2QA H2Q1 111.5 . . ? C3QA C2QA H2Q1 111.5 . . ? C1QA C2QA H2Q2 111.5 . . ? C3QA C2QA H2Q2 111.5 . . ? H2Q1 C2QA H2Q2 109.3 . . ? C1QA C2QA H2SB 140(2) . . ? C3QA C2QA H2SB 84(2) . . ? H2Q1 C2QA H2SB 34.1 . . ? H2Q2 C2QA H2SB 102.8 . . ? C4QA C3QA C2QA 101.6(11) . . ? C4QA C3QA H3Q1 111.5 . . ? C2QA C3QA H3Q1 111.5 . . ? C4QA C3QA H3Q2 111.5 . . ? C2QA C3QA H3Q2 111.5 . . ? H3Q1 C3QA H3Q2 109.3 . . ? C4QA C3QA H2SA 155(2) . . ? C2QA C3QA H2SA 97(2) . . ? H3Q1 C3QA H2SA 77.0 . . ? H3Q2 C3QA H2SA 44.6 . . ? O1QA C4QA C3QA 103.3(12) . . ? O1QA C4QA H4Q1 111.1 . . ? C3QA C4QA H4Q1 111.1 . . ? O1QA C4QA H4Q2 111.1 . . ? C3QA C4QA H4Q2 111.1 . . ? H4Q1 C4QA H4Q2 109.1 . . ? C1S N1S K1 145.1(4) . . ? N1S C1S C2S 178.0(4) . . ? C1S C2S H2SA 108.9(17) . . ? C1S C2S H2SB 109.6(18) . . ? H2SA C2S H2SB 111(2) . . ? C1S C2S H2SC 110.6(18) . . ? H2SA C2S H2SC 107(2) . . ? H2SB C2S H2SC 110(2) . . ? C26 O1 C1 117.10(11) . . ? C26 O1 K1 124.98(8) . . ? C1 O1 K1 109.31(8) . . ? C2 O2 C3 112.56(12) . . ? C2 O2 K1 120.22(8) . . ? C3 O2 K1 116.18(8) . . ? C4 O3 C5 113.32(12) . . ? C4 O3 K1 115.59(10) . . ? C5 O3 K1 116.06(8) . . ? C7 O4 C6 112.18(11) . . ? C7 O4 K1 111.23(8) . . ? C6 O4 K1 108.79(8) . . ? C36 O5 C8 117.66(11) . . ? C36 O5 K1 125.20(8) . . ? C8 O5 K1 111.64(8) . . ? O1 C1 C2 107.23(12) . . ? O1 C1 H1A 109.0(9) . . ? C2 C1 H1A 113.2(9) . . ? O1 C1 H1B 110.1(9) . . ? C2 C1 H1B 108.4(9) . . ? H1A C1 H1B 108.9(13) . . ? O2 C2 C1 113.73(12) . . ? O2 C2 H2A 106.4(9) . . ? C1 C2 H2A 108.6(9) . . ? O2 C2 H2B 109.5(9) . . ? C1 C2 H2B 110.0(9) . . ? H2A C2 H2B 108.6(12) . . ? O2 C3 C4 108.21(15) . . ? O2 C3 H3A 108.4(12) . . ? C4 C3 H3A 108.4(12) . . ? O2 C3 H3B 110.8(12) . . ? C4 C3 H3B 110.3(12) . . ? H3A C3 H3B 110.7(17) . . ? O3 C4 C3 108.23(14) . . ? O3 C4 H4A 110.2(12) . . ? C3 C4 H4A 109.6(12) . . ? O3 C4 H4B 109.2(12) . . ? C3 C4 H4B 110.0(12) . . ? H4A C4 H4B 109.6(17) . . ? O3 C5 C6 108.44(12) . . ? O3 C5 H5A 110.2(11) . . ? C6 C5 H5A 110.8(11) . . ? O3 C5 H5B 109.5(10) . . ? C6 C5 H5B 110.0(10) . . ? H5A C5 H5B 107.9(14) . . ? O4 C6 C5 107.36(13) . . ? O4 C6 K1 48.60(6) . . ? C5 C6 K1 82.56(8) . . ? O4 C6 H6A 110.4(9) . . ? C5 C6 H6A 110.4(9) . . ? K1 C6 H6A 81.5(9) . . ? O4 C6 H6B 110.7(9) . . ? C5 C6 H6B 109.3(9) . . ? K1 C6 H6B 159.2(9) . . ? H6A C6 H6B 108.7(13) . . ? O4 C7 C8 108.16(13) . . ? O4 C7 H7A 109.7(9) . . ? C8 C7 H7A 109.4(9) . . ? O4 C7 H7B 110.4(10) . . ? C8 C7 H7B 111.0(10) . . ? H7A C7 H7B 108.2(13) . . ? O5 C8 C7 108.10(12) . . ? O5 C8 H8A 107.8(10) . . ? C7 C8 H8A 110.2(10) . . ? O5 C8 H8B 108.7(10) . . ? C7 C8 H8B 109.3(10) . . ? H8A C8 H8B 112.6(14) . . ? C16 C11 C12 118.06(13) . . ? C16 C11 C21 121.95(13) . . ? C12 C11 C21 119.99(12) . . ? C16 C11 K1 74.81(8) . . ? C12 C11 K1 81.05(8) . . ? C21 C11 K1 113.76(8) . . ? C13 C12 C11 121.02(13) . . ? C13 C12 H12 118.9(9) . . ? C11 C12 H12 120.0(9) . . ? C12 C13 C14 120.93(13) . . ? C12 C13 K1 80.50(8) . . ? C14 C13 K1 74.71(8) . . ? C12 C13 H13 119.1(10) . . ? C14 C13 H13 119.9(10) . . ? K1 C13 H13 115.6(10) . . ? C13 C14 C15 118.19(13) . . ? C13 C14 C31 120.55(12) . . ? C15 C14 C31 121.24(12) . . ? C13 C14 K1 82.13(8) . . ? C15 C14 K1 76.41(8) . . ? C31 C14 K1 110.11(8) . . ? C16 C15 C14 120.73(13) . . ? C16 C15 K1 79.38(8) . . ? C14 C15 K1 79.90(8) . . ? C16 C15 H15 121.0(9) . . ? C14 C15 H15 118.1(9) . . ? K1 C15 H15 108.0(9) . . ? C15 C16 C11 121.01(13) . . ? C15 C16 K1 77.00(8) . . ? C11 C16 K1 81.95(8) . . ? C15 C16 H16 120.6(9) . . ? C11 C16 H16 118.4(9) . . ? K1 C16 H16 112.4(9) . . ? C22 C21 C26 118.27(13) . . ? C22 C21 C11 120.81(13) . . ? C26 C21 C11 120.88(12) . . ? C21 C22 C23 121.15(15) . . ? C21 C22 H22 119.5(10) . . ? C23 C22 H22 119.3(10) . . ? C24 C23 C22 119.50(15) . . ? C24 C23 H23 121.3(12) . . ? C22 C23 H23 119.1(12) . . ? C25 C24 C23 120.87(15) . . ? C25 C24 H24 119.0(11) . . ? C23 C24 H24 120.1(11) . . ? C24 C25 C26 119.46(15) . . ? C24 C25 H25 119.0(10) . . ? C26 C25 H25 121.5(10) . . ? O1 C26 C25 123.53(13) . . ? O1 C26 C21 115.74(12) . . ? C25 C26 C21 120.73(13) . . ? C32 C31 C36 118.60(13) . . ? C32 C31 C14 121.49(13) . . ? C36 C31 C14 119.91(12) . . ? C33 C32 C31 121.02(15) . . ? C33 C32 H32 119.6(9) . . ? C31 C32 H32 119.4(9) . . ? C34 C33 C32 119.45(15) . . ? C34 C33 H33 120.5(11) . . ? C32 C33 H33 120.0(11) . . ? C33 C34 C35 120.96(15) . . ? C33 C34 H34 121.3(10) . . ? C35 C34 H34 117.8(10) . . ? C34 C35 C36 119.42(15) . . ? C34 C35 H35 120.3(10) . . ? C36 C35 H35 120.3(10) . . ? O5 C36 C35 123.94(13) . . ? O5 C36 C31 115.52(12) . . ? C35 C36 C31 120.53(13) . . ? C41A B1 C11A 109.32(11) . . ? C41A B1 C21A 109.51(11) . . ? C11A B1 C21A 110.33(11) . . ? C41A B1 C31A 109.31(11) . . ? C11A B1 C31A 107.29(11) . . ? C21A B1 C31A 111.04(11) . . ? C12A C11A C16A 115.13(13) . . ? C12A C11A B1 122.87(13) . . ? C16A C11A B1 121.58(12) . . ? C13A C12A C11A 122.84(15) . . ? C13A C12A H12A 117.5(9) . . ? C11A C12A H12A 119.6(9) . . ? C14A C13A C12A 120.23(15) . . ? C14A C13A H13A 120.0(11) . . ? C12A C13A H13A 119.8(11) . . ? C13A C14A C15A 118.66(14) . . ? C13A C14A H14A 121.5(10) . . ? C15A C14A H14A 119.8(10) . . ? C14A C15A C16A 120.30(14) . . ? C14A C15A H15A 120.8(9) . . ? C16A C15A H15A 118.9(10) . . ? C15A C16A C11A 122.81(14) . . ? C15A C16A H16A 118.0(9) . . ? C11A C16A H16A 119.2(9) . . ? C26A C21A C22A 114.81(14) . . ? C26A C21A B1 123.75(13) . . ? C22A C21A B1 121.39(13) . . ? C23A C22A C21A 123.05(16) . . ? C23A C22A H22A 119.1(9) . . ? C21A C22A H22A 117.8(9) . . ? C24A C23A C22A 119.90(16) . . ? C24A C23A H23A 122.3(11) . . ? C22A C23A H23A 117.8(11) . . ? C23A C24A C25A 119.22(16) . . ? C23A C24A H24A 119.7(12) . . ? C25A C24A H24A 121.1(12) . . ? C24A C25A C26A 119.79(18) . . ? C24A C25A H25A 120.7(12) . . ? C26A C25A H25A 119.5(13) . . ? C25A C26A C21A 123.21(17) . . ? C25A C26A H26A 117.3(11) . . ? C21A C26A H26A 119.4(11) . . ? C32A C31A C36A 114.79(13) . . ? C32A C31A B1 124.04(12) . . ? C36A C31A B1 121.17(12) . . ? C33A C32A C31A 122.92(13) . . ? C33A C32A H32A 118.5(9) . . ? C31A C32A H32A 118.6(9) . . ? C34A C33A C32A 120.28(13) . . ? C34A C33A H33A 118.9(9) . . ? C32A C33A H33A 120.9(9) . . ? C33A C34A C35A 118.80(13) . . ? C33A C34A H34A 121.0(9) . . ? C35A C34A H34A 120.2(9) . . ? C34A C35A C36A 120.04(14) . . ? C34A C35A H35A 120.8(9) . . ? C36A C35A H35A 119.1(9) . . ? C35A C36A C31A 123.13(13) . . ? C35A C36A H36A 118.5(10) . . ? C31A C36A H36A 118.4(10) . . ? C46A C41A C42A 115.17(13) . . ? C46A C41A B1 122.65(12) . . ? C42A C41A B1 122.06(12) . . ? C43A C42A C41A 122.56(14) . . ? C43A C42A H42A 118.0(9) . . ? C41A C42A H42A 119.4(9) . . ? C42A C43A C44A 120.40(14) . . ? C42A C43A H43A 119.6(11) . . ? C44A C43A H43A 120.0(11) . . ? C45A C44A C43A 118.65(14) . . ? C45A C44A H44A 121.0(10) . . ? C43A C44A H44A 120.4(10) . . ? C44A C45A C46A 120.25(14) . . ? C44A C45A H45A 118.9(10) . . ? C46A C45A H45A 120.9(10) . . ? C45A C46A C41A 122.94(13) . . ? C45A C46A H46A 118.4(9) . . ? C41A C46A H46A 118.7(9) . . ? 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 O3 K1 O1Q C1Q 89.26(14) . . . . ? O4 K1 O1Q C1Q 27.34(14) . . . . ? N1S K1 O1Q C1Q -64.7(18) . . . . ? O2 K1 O1Q C1Q 144.51(14) . . . . ? O5 K1 O1Q C1Q -26.43(14) . . . . ? O1 K1 O1Q C1Q -165.53(13) . . . . ? C15 K1 O1Q C1Q -99.50(14) . . . . ? C16 K1 O1Q C1Q -118.62(14) . . . . ? C14 K1 O1Q C1Q -76.65(14) . . . . ? C11 K1 O1Q C1Q -115.91(14) . . . . ? C13 K1 O1Q C1Q -74.86(14) . . . . ? O3 K1 O1Q C4Q -68.94(13) . . . . ? O4 K1 O1Q C4Q -130.87(13) . . . . ? N1S K1 O1Q C4Q 137.1(18) . . . . ? O2 K1 O1Q C4Q -13.69(13) . . . . ? O5 K1 O1Q C4Q 175.36(13) . . . . ? O1 K1 O1Q C4Q 36.27(13) . . . . ? C15 K1 O1Q C4Q 102.29(13) . . . . ? C16 K1 O1Q C4Q 83.17(13) . . . . ? C14 K1 O1Q C4Q 125.15(13) . . . . ? C11 K1 O1Q C4Q 85.89(13) . . . . ? C13 K1 O1Q C4Q 126.94(13) . . . . ? C4Q O1Q C1Q C2Q 2.1(2) . . . . ? K1 O1Q C1Q C2Q -158.33(12) . . . . ? O1Q C1Q C2Q C3Q 21.0(2) . . . . ? C1Q C2Q C3Q C4Q -35.1(2) . . . . ? C1Q O1Q C4Q C3Q -25.0(2) . . . . ? K1 O1Q C4Q C3Q 136.67(12) . . . . ? C2Q C3Q C4Q O1Q 37.3(2) . . . . ? C4QA O1QA C1QA C2QA 6(3) . . . . ? O1QA C1QA C2QA C3QA -28(2) . . . . ? C1QA C2QA C3QA C4QA 39.2(16) . . . . ? C1QA O1QA C4QA C3QA 20(2) . . . . ? C2QA C3QA C4QA O1QA -36.2(18) . . . . ? O1Q K1 N1S C1S -76.5(18) . . . . ? O3 K1 N1S C1S 129.2(6) . . . . ? O4 K1 N1S C1S -169.2(6) . . . . ? O2 K1 N1S C1S 73.8(6) . . . . ? O5 K1 N1S C1S -114.4(6) . . . . ? O1 K1 N1S C1S 25.3(6) . . . . ? C15 K1 N1S C1S -42.6(6) . . . . ? C16 K1 N1S C1S -23.0(6) . . . . ? C14 K1 N1S C1S -64.8(6) . . . . ? C11 K1 N1S C1S -24.4(6) . . . . ? C13 K1 N1S C1S -66.2(6) . . . . ? K1 N1S C1S C2S 38(9) . . . . ? O1Q K1 O1 C26 132.91(10) . . . . ? O3 K1 O1 C26 -121.98(10) . . . . ? O4 K1 O1 C26 -75.68(11) . . . . ? N1S K1 O1 C26 -43.14(15) . . . . ? O2 K1 O1 C26 -161.62(10) . . . . ? O5 K1 O1 C26 41.33(11) . . . . ? C15 K1 O1 C26 72.24(10) . . . . ? C16 K1 O1 C26 66.01(10) . . . . ? C14 K1 O1 C26 56.16(10) . . . . ? C11 K1 O1 C26 35.87(9) . . . . ? C13 K1 O1 C26 33.37(10) . . . . ? O1Q K1 O1 C1 -80.54(9) . . . . ? O3 K1 O1 C1 24.56(9) . . . . ? O4 K1 O1 C1 70.87(11) . . . . ? N1S K1 O1 C1 103.41(15) . . . . ? O2 K1 O1 C1 -15.07(8) . . . . ? O5 K1 O1 C1 -172.12(8) . . . . ? C15 K1 O1 C1 -141.21(9) . . . . ? C16 K1 O1 C1 -147.44(10) . . . . ? C14 K1 O1 C1 -157.29(9) . . . . ? C11 K1 O1 C1 -177.58(10) . . . . ? C13 K1 O1 C1 179.92(9) . . . . ? O1Q K1 O2 C2 96.66(10) . . . . ? O3 K1 O2 C2 -153.02(11) . . . . ? O4 K1 O2 C2 -168.40(9) . . . . ? N1S K1 O2 C2 -81.38(17) . . . . ? O5 K1 O2 C2 120.09(11) . . . . ? O1 K1 O2 C2 -19.71(9) . . . . ? C15 K1 O2 C2 35.70(10) . . . . ? C16 K1 O2 C2 15.95(10) . . . . ? C14 K1 O2 C2 36.40(11) . . . . ? C11 K1 O2 C2 -6.55(10) . . . . ? C13 K1 O2 C2 4.69(12) . . . . ? O1Q K1 O2 C3 -121.99(12) . . . . ? O3 K1 O2 C3 -11.66(12) . . . . ? O4 K1 O2 C3 -27.04(13) . . . . ? N1S K1 O2 C3 59.98(18) . . . . ? O5 K1 O2 C3 -98.55(14) . . . . ? O1 K1 O2 C3 121.64(12) . . . . ? C15 K1 O2 C3 177.06(12) . . . . ? C16 K1 O2 C3 157.31(12) . . . . ? C14 K1 O2 C3 177.76(11) . . . . ? C11 K1 O2 C3 134.81(12) . . . . ? C13 K1 O2 C3 146.05(12) . . . . ? O1Q K1 O3 C4 46.64(12) . . . . ? O4 K1 O3 C4 141.20(13) . . . . ? N1S K1 O3 C4 -135.09(16) . . . . ? O2 K1 O3 C4 -23.28(12) . . . . ? O5 K1 O3 C4 130.85(12) . . . . ? O1 K1 O3 C4 -61.13(12) . . . . ? C15 K1 O3 C4 12.1(2) . . . . ? C16 K1 O3 C4 -47.51(15) . . . . ? C14 K1 O3 C4 126.60(16) . . . . ? C11 K1 O3 C4 -89.35(13) . . . . ? C13 K1 O3 C4 -170.88(12) . . . . ? O1Q K1 O3 C5 -89.64(10) . . . . ? O4 K1 O3 C5 4.92(10) . . . . ? N1S K1 O3 C5 88.63(14) . . . . ? O2 K1 O3 C5 -159.57(11) . . . . ? O5 K1 O3 C5 -5.44(11) . . . . ? O1 K1 O3 C5 162.58(10) . . . . ? C15 K1 O3 C5 -124.15(15) . . . . ? C16 K1 O3 C5 176.20(10) . . . . ? C14 K1 O3 C5 -9.7(2) . . . . ? C11 K1 O3 C5 134.37(10) . . . . ? C13 K1 O3 C5 52.83(14) . . . . ? O1Q K1 O4 C7 -108.19(9) . . . . ? O3 K1 O4 C7 154.04(10) . . . . ? N1S K1 O4 C7 67.86(14) . . . . ? O2 K1 O4 C7 169.16(9) . . . . ? O5 K1 O4 C7 -36.98(9) . . . . ? O1 K1 O4 C7 99.79(10) . . . . ? C15 K1 O4 C7 -39.99(10) . . . . ? C16 K1 O4 C7 -18.68(12) . . . . ? C14 K1 O4 C7 -29.58(10) . . . . ? C11 K1 O4 C7 15.25(11) . . . . ? C13 K1 O4 C7 -6.45(10) . . . . ? O1Q K1 O4 C6 127.75(9) . . . . ? O3 K1 O4 C6 29.98(8) . . . . ? N1S K1 O4 C6 -56.20(13) . . . . ? O2 K1 O4 C6 45.10(9) . . . . ? O5 K1 O4 C6 -161.04(9) . . . . ? O1 K1 O4 C6 -24.27(12) . . . . ? C15 K1 O4 C6 -164.05(8) . . . . ? C16 K1 O4 C6 -142.74(9) . . . . ? C14 K1 O4 C6 -153.64(8) . . . . ? C11 K1 O4 C6 -108.81(9) . . . . ? C13 K1 O4 C6 -130.51(9) . . . . ? O1Q K1 O5 C36 -42.39(10) . . . . ? O3 K1 O5 C36 -140.00(9) . . . . ? O4 K1 O5 C36 -150.78(10) . . . . ? N1S K1 O5 C36 135.17(16) . . . . ? O2 K1 O5 C36 -65.77(13) . . . . ? O1 K1 O5 C36 58.40(11) . . . . ? C15 K1 O5 C36 26.69(9) . . . . ? C16 K1 O5 C36 39.24(10) . . . . ? C14 K1 O5 C36 38.65(9) . . . . ? C11 K1 O5 C36 62.45(10) . . . . ? C13 K1 O5 C36 68.51(10) . . . . ? O1Q K1 O5 C8 110.63(10) . . . . ? O3 K1 O5 C8 13.02(11) . . . . ? O4 K1 O5 C8 2.23(9) . . . . ? N1S K1 O5 C8 -71.81(16) . . . . ? O2 K1 O5 C8 87.25(12) . . . . ? O1 K1 O5 C8 -148.58(9) . . . . ? C15 K1 O5 C8 179.70(10) . . . . ? C16 K1 O5 C8 -167.74(10) . . . . ? C14 K1 O5 C8 -168.33(11) . . . . ? C11 K1 O5 C8 -144.53(10) . . . . ? C13 K1 O5 C8 -138.48(11) . . . . ? C26 O1 C1 C2 -166.26(12) . . . . ? K1 O1 C1 C2 44.23(13) . . . . ? C3 O2 C2 C1 -86.51(16) . . . . ? K1 O2 C2 C1 56.13(15) . . . . ? O1 C1 C2 O2 -68.16(16) . . . . ? C2 O2 C3 C4 -173.21(14) . . . . ? K1 O2 C3 C4 42.55(18) . . . . ? C5 O3 C4 C3 -167.56(15) . . . . ? K1 O3 C4 C3 54.97(19) . . . . ? O2 C3 C4 O3 -63.8(2) . . . . ? C4 O3 C5 C6 -174.87(15) . . . . ? K1 O3 C5 C6 -37.62(16) . . . . ? C7 O4 C6 C5 173.67(12) . . . . ? K1 O4 C6 C5 -62.83(12) . . . . ? C7 O4 C6 K1 -123.49(12) . . . . ? O3 C5 C6 O4 68.25(16) . . . . ? O3 C5 C6 K1 25.94(11) . . . . ? O1Q K1 C6 O4 -57.62(9) . . . . ? O3 K1 C6 O4 -139.51(11) . . . . ? N1S K1 C6 O4 118.49(13) . . . . ? O2 K1 C6 O4 -140.46(8) . . . . ? O5 K1 C6 O4 16.14(8) . . . . ? O1 K1 C6 O4 165.47(7) . . . . ? C15 K1 C6 O4 24.87(13) . . . . ? C16 K1 C6 O4 75.42(14) . . . . ? C14 K1 C6 O4 31.68(10) . . . . ? C11 K1 C6 O4 96.18(9) . . . . ? C13 K1 C6 O4 55.10(9) . . . . ? O1Q K1 C6 C5 63.47(10) . . . . ? O3 K1 C6 C5 -18.42(8) . . . . ? O4 K1 C6 C5 121.09(14) . . . . ? N1S K1 C6 C5 -120.42(14) . . . . ? O2 K1 C6 C5 -19.37(10) . . . . ? O5 K1 C6 C5 137.23(10) . . . . ? O1 K1 C6 C5 -73.44(10) . . . . ? C15 K1 C6 C5 145.96(9) . . . . ? C16 K1 C6 C5 -163.49(10) . . . . ? C14 K1 C6 C5 152.77(9) . . . . ? C11 K1 C6 C5 -142.73(9) . . . . ? C13 K1 C6 C5 176.19(9) . . . . ? C6 O4 C7 C8 -163.57(12) . . . . ? K1 O4 C7 C8 74.31(13) . . . . ? C36 O5 C8 C7 -174.60(12) . . . . ? K1 O5 C8 C7 30.15(15) . . . . ? O4 C7 C8 O5 -68.88(16) . . . . ? O1Q K1 C11 C16 -6.83(9) . . . . ? O3 K1 C11 C16 128.32(8) . . . . ? O4 K1 C11 C16 -128.38(8) . . . . ? N1S K1 C11 C16 176.35(13) . . . . ? O2 K1 C11 C16 74.94(8) . . . . ? O5 K1 C11 C16 -86.83(8) . . . . ? O1 K1 C11 C16 89.65(9) . . . . ? C15 K1 C11 C16 -30.07(8) . . . . ? C14 K1 C11 C16 -62.61(8) . . . . ? C13 K1 C11 C16 -94.21(9) . . . . ? O1Q K1 C11 C12 115.59(9) . . . . ? O3 K1 C11 C12 -109.26(9) . . . . ? O4 K1 C11 C12 -5.96(10) . . . . ? N1S K1 C11 C12 -61.22(12) . . . . ? O2 K1 C11 C12 -162.63(8) . . . . ? O5 K1 C11 C12 35.60(8) . . . . ? O1 K1 C11 C12 -147.92(10) . . . . ? C15 K1 C11 C12 92.36(9) . . . . ? C16 K1 C11 C12 122.42(13) . . . . ? C14 K1 C11 C12 59.81(8) . . . . ? C13 K1 C11 C12 28.21(8) . . . . ? O1Q K1 C11 C21 -125.49(9) . . . . ? O3 K1 C11 C21 9.66(12) . . . . ? O4 K1 C11 C21 112.96(9) . . . . ? N1S K1 C11 C21 57.70(13) . . . . ? O2 K1 C11 C21 -43.72(10) . . . . ? O5 K1 C11 C21 154.51(9) . . . . ? O1 K1 C11 C21 -29.01(8) . . . . ? C15 K1 C11 C21 -148.73(12) . . . . ? C16 K1 C11 C21 -118.66(14) . . . . ? C14 K1 C11 C21 178.73(11) . . . . ? C13 K1 C11 C21 147.13(12) . . . . ? C16 C11 C12 C13 2.2(2) . . . . ? C21 C11 C12 C13 -177.51(13) . . . . ? K1 C11 C12 C13 -65.16(12) . . . . ? C11 C12 C13 C14 -0.9(2) . . . . ? C11 C12 C13 K1 64.75(12) . . . . ? O1Q K1 C13 C12 -130.31(9) . . . . ? O3 K1 C13 C12 86.99(11) . . . . ? O4 K1 C13 C12 128.17(9) . . . . ? N1S K1 C13 C12 50.40(14) . . . . ? O2 K1 C13 C12 -45.65(11) . . . . ? O5 K1 C13 C12 160.83(10) . . . . ? O1 K1 C13 C12 -25.67(9) . . . . ? C15 K1 C13 C12 -94.16(10) . . . . ? C16 K1 C13 C12 -61.05(9) . . . . ? C14 K1 C13 C12 -125.88(13) . . . . ? C11 K1 C13 C12 -28.53(8) . . . . ? O1Q K1 C13 C14 -4.43(9) . . . . ? O3 K1 C13 C14 -147.14(9) . . . . ? O4 K1 C13 C14 -105.95(8) . . . . ? N1S K1 C13 C14 176.27(14) . . . . ? O2 K1 C13 C14 80.23(10) . . . . ? O5 K1 C13 C14 -73.30(8) . . . . ? O1 K1 C13 C14 100.21(8) . . . . ? C15 K1 C13 C14 31.71(8) . . . . ? C16 K1 C13 C14 64.83(8) . . . . ? C11 K1 C13 C14 97.34(10) . . . . ? C12 C13 C14 C15 -1.2(2) . . . . ? K1 C13 C14 C15 -69.93(11) . . . . ? C12 C13 C14 C31 177.44(13) . . . . ? K1 C13 C14 C31 108.75(12) . . . . ? C12 C13 C14 K1 68.69(13) . . . . ? O1Q K1 C14 C13 175.51(9) . . . . ? O3 K1 C14 C13 92.52(16) . . . . ? O4 K1 C14 C13 79.30(9) . . . . ? N1S K1 C14 C13 -3.67(14) . . . . ? O2 K1 C14 C13 -123.26(8) . . . . ? O5 K1 C14 C13 87.51(9) . . . . ? O1 K1 C14 C13 -79.90(8) . . . . ? C15 K1 C14 C13 -121.61(13) . . . . ? C16 K1 C14 C13 -91.60(9) . . . . ? C11 K1 C14 C13 -59.69(8) . . . . ? O1Q K1 C14 C15 -62.88(8) . . . . ? O3 K1 C14 C15 -145.87(13) . . . . ? O4 K1 C14 C15 -159.09(8) . . . . ? N1S K1 C14 C15 117.93(14) . . . . ? O2 K1 C14 C15 -1.66(10) . . . . ? O5 K1 C14 C15 -150.88(10) . . . . ? O1 K1 C14 C15 41.71(8) . . . . ? C16 K1 C14 C15 30.01(8) . . . . ? C11 K1 C14 C15 61.91(8) . . . . ? C13 K1 C14 C15 121.61(13) . . . . ? O1Q K1 C14 C31 55.79(9) . . . . ? O3 K1 C14 C31 -27.20(19) . . . . ? O4 K1 C14 C31 -40.42(9) . . . . ? N1S K1 C14 C31 -123.40(14) . . . . ? O2 K1 C14 C31 117.01(9) . . . . ? O5 K1 C14 C31 -32.21(8) . . . . ? O1 K1 C14 C31 160.38(9) . . . . ? C15 K1 C14 C31 118.67(13) . . . . ? C16 K1 C14 C31 148.68(11) . . . . ? C11 K1 C14 C31 -179.42(11) . . . . ? C13 K1 C14 C31 -119.72(13) . . . . ? C13 C14 C15 C16 2.1(2) . . . . ? C31 C14 C15 C16 -176.61(13) . . . . ? K1 C14 C15 C16 -71.11(12) . . . . ? C13 C14 C15 K1 73.18(11) . . . . ? C31 C14 C15 K1 -105.49(12) . . . . ? O1Q K1 C15 C16 -125.97(9) . . . . ? O3 K1 C15 C16 -88.86(16) . . . . ? O4 K1 C15 C16 149.82(8) . . . . ? N1S K1 C15 C16 56.39(13) . . . . ? O2 K1 C15 C16 -57.13(9) . . . . ? O5 K1 C15 C16 147.15(9) . . . . ? O1 K1 C15 C16 -12.29(8) . . . . ? C14 K1 C15 C16 124.16(13) . . . . ? C11 K1 C15 C16 29.57(8) . . . . ? C13 K1 C15 C16 93.19(9) . . . . ? O1Q K1 C15 C14 109.87(9) . . . . ? O3 K1 C15 C14 146.98(13) . . . . ? O4 K1 C15 C14 25.66(10) . . . . ? N1S K1 C15 C14 -67.77(13) . . . . ? O2 K1 C15 C14 178.71(8) . . . . ? O5 K1 C15 C14 22.99(8) . . . . ? O1 K1 C15 C14 -136.45(8) . . . . ? C16 K1 C15 C14 -124.16(13) . . . . ? C11 K1 C15 C14 -94.59(9) . . . . ? C13 K1 C15 C14 -30.97(8) . . . . ? C14 C15 C16 C11 -0.8(2) . . . . ? K1 C15 C16 C11 -72.15(12) . . . . ? C14 C15 C16 K1 71.39(12) . . . . ? C12 C11 C16 C15 -1.4(2) . . . . ? C21 C11 C16 C15 178.33(13) . . . . ? K1 C11 C16 C15 69.51(12) . . . . ? C12 C11 C16 K1 -70.89(12) . . . . ? C21 C11 C16 K1 108.83(12) . . . . ? O1Q K1 C16 C15 48.82(9) . . . . ? O3 K1 C16 C15 147.77(9) . . . . ? O4 K1 C16 C15 -46.04(11) . . . . ? N1S K1 C16 C15 -128.02(12) . . . . ? O2 K1 C16 C15 127.04(8) . . . . ? O5 K1 C16 C15 -30.77(8) . . . . ? O1 K1 C16 C15 164.85(10) . . . . ? C14 K1 C16 C15 -30.10(8) . . . . ? C11 K1 C16 C15 -124.52(13) . . . . ? C13 K1 C16 C15 -62.57(8) . . . . ? O1Q K1 C16 C11 173.34(9) . . . . ? O3 K1 C16 C11 -87.71(11) . . . . ? O4 K1 C16 C11 78.48(10) . . . . ? N1S K1 C16 C11 -3.50(12) . . . . ? O2 K1 C16 C11 -108.44(8) . . . . ? O5 K1 C16 C11 93.75(8) . . . . ? O1 K1 C16 C11 -70.63(8) . . . . ? C15 K1 C16 C11 124.52(13) . . . . ? C14 K1 C16 C11 94.42(9) . . . . ? C13 K1 C16 C11 61.95(8) . . . . ? C16 C11 C21 C22 125.66(16) . . . . ? C12 C11 C21 C22 -54.63(19) . . . . ? K1 C11 C21 C22 -147.95(12) . . . . ? C16 C11 C21 C26 -56.58(19) . . . . ? C12 C11 C21 C26 123.13(15) . . . . ? K1 C11 C21 C26 29.82(16) . . . . ? C26 C21 C22 C23 1.3(2) . . . . ? C11 C21 C22 C23 179.09(15) . . . . ? C21 C22 C23 C24 -1.3(3) . . . . ? C22 C23 C24 C25 0.1(3) . . . . ? C23 C24 C25 C26 0.9(2) . . . . ? C1 O1 C26 C25 -3.0(2) . . . . ? K1 O1 C26 C25 141.22(11) . . . . ? C1 O1 C26 C21 177.94(12) . . . . ? K1 O1 C26 C21 -37.82(16) . . . . ? C24 C25 C26 O1 -179.91(14) . . . . ? C24 C25 C26 C21 -0.9(2) . . . . ? C22 C21 C26 O1 178.90(13) . . . . ? C11 C21 C26 O1 1.07(19) . . . . ? C22 C21 C26 C25 -0.2(2) . . . . ? C11 C21 C26 C25 -177.99(13) . . . . ? C13 C14 C31 C32 120.84(15) . . . . ? C15 C14 C31 C32 -60.52(18) . . . . ? K1 C14 C31 C32 -146.48(11) . . . . ? C13 C14 C31 C36 -58.47(18) . . . . ? C15 C14 C31 C36 120.17(15) . . . . ? K1 C14 C31 C36 34.21(14) . . . . ? C36 C31 C32 C33 1.6(2) . . . . ? C14 C31 C32 C33 -177.74(13) . . . . ? C31 C32 C33 C34 -0.7(2) . . . . ? C32 C33 C34 C35 -0.6(2) . . . . ? C33 C34 C35 C36 0.8(2) . . . . ? C8 O5 C36 C35 -11.6(2) . . . . ? K1 O5 C36 C35 140.01(11) . . . . ? C8 O5 C36 C31 169.62(13) . . . . ? K1 O5 C36 C31 -38.82(15) . . . . ? C34 C35 C36 O5 -178.59(13) . . . . ? C34 C35 C36 C31 0.2(2) . . . . ? C32 C31 C36 O5 177.52(12) . . . . ? C14 C31 C36 O5 -3.14(18) . . . . ? C32 C31 C36 C35 -1.3(2) . . . . ? C14 C31 C36 C35 177.99(13) . . . . ? C41A B1 C11A C12A -29.35(18) . . . . ? C21A B1 C11A C12A -149.84(13) . . . . ? C31A B1 C11A C12A 89.08(15) . . . . ? C41A B1 C11A C16A 158.40(12) . . . . ? C21A B1 C11A C16A 37.91(17) . . . . ? C31A B1 C11A C16A -83.17(15) . . . . ? C16A C11A C12A C13A 1.7(2) . . . . ? B1 C11A C12A C13A -171.03(14) . . . . ? C11A C12A C13A C14A -0.5(2) . . . . ? C12A C13A C14A C15A -0.5(2) . . . . ? C13A C14A C15A C16A 0.3(2) . . . . ? C14A C15A C16A C11A 1.0(2) . . . . ? C12A C11A C16A C15A -1.9(2) . . . . ? B1 C11A C16A C15A 170.91(12) . . . . ? C41A B1 C21A C26A 95.35(16) . . . . ? C11A B1 C21A C26A -144.27(14) . . . . ? C31A B1 C21A C26A -25.45(19) . . . . ? C41A B1 C21A C22A -82.01(16) . . . . ? C11A B1 C21A C22A 38.36(18) . . . . ? C31A B1 C21A C22A 157.18(13) . . . . ? C26A C21A C22A C23A 1.0(2) . . . . ? B1 C21A C22A C23A 178.57(14) . . . . ? C21A C22A C23A C24A 0.2(3) . . . . ? C22A C23A C24A C25A -1.5(3) . . . . ? C23A C24A C25A C26A 1.5(3) . . . . ? C24A C25A C26A C21A -0.3(3) . . . . ? C22A C21A C26A C25A -0.9(3) . . . . ? B1 C21A C26A C25A -178.47(17) . . . . ? C41A B1 C31A C32A 133.74(13) . . . . ? C11A B1 C31A C32A 15.31(18) . . . . ? C21A B1 C31A C32A -105.33(14) . . . . ? C41A B1 C31A C36A -46.66(16) . . . . ? C11A B1 C31A C36A -165.09(12) . . . . ? C21A B1 C31A C36A 74.27(16) . . . . ? C36A C31A C32A C33A -1.97(19) . . . . ? B1 C31A C32A C33A 177.65(12) . . . . ? C31A C32A C33A C34A 1.8(2) . . . . ? C32A C33A C34A C35A -0.3(2) . . . . ? C33A C34A C35A C36A -0.8(2) . . . . ? C34A C35A C36A C31A 0.5(2) . . . . ? C32A C31A C36A C35A 0.8(2) . . . . ? B1 C31A C36A C35A -178.83(13) . . . . ? C11A B1 C41A C46A -91.69(15) . . . . ? C21A B1 C41A C46A 29.30(17) . . . . ? C31A B1 C41A C46A 151.15(12) . . . . ? C11A B1 C41A C42A 84.05(15) . . . . ? C21A B1 C41A C42A -154.96(12) . . . . ? C31A B1 C41A C42A -33.11(17) . . . . ? C46A C41A C42A C43A 0.2(2) . . . . ? B1 C41A C42A C43A -175.84(13) . . . . ? C41A C42A C43A C44A 1.2(2) . . . . ? C42A C43A C44A C45A -1.2(2) . . . . ? C43A C44A C45A C46A 0.0(2) . . . . ? C44A C45A C46A C41A 1.5(2) . . . . ? C42A C41A C46A C45A -1.51(19) . . . . ? B1 C41A C46A C45A 174.50(12) . . . . ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 66.58 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 0.333 _refine_diff_density_min -0.336 _refine_diff_density_rms 0.032 # Attachment 'raj4b.cif' data_raj4b _database_code_depnum_ccdc_archive 'CCDC 738414' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 O5' _chemical_formula_weight 420.48 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8435(5) _cell_length_b 19.9062(10) _cell_length_c 26.7874(14) _cell_angle_alpha 111.253(2) _cell_angle_beta 98.337(2) _cell_angle_gamma 93.101(2) _cell_volume 4319.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7955 _cell_measurement_theta_min 4 _cell_measurement_theta_max 61 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1792 _exptl_absorpt_coefficient_mu 0.718 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6726 _exptl_absorpt_correction_T_max 0.8135 _exptl_absorpt_process_details ; SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35410 _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 61.51 _reflns_number_total 12685 _reflns_number_gt 12613 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XM/SHELXD v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Pseudo-merohedral twinning emulating monoclinic C symmetry a=21.34, b=49.15, c=19.91, beta=111.34 (transformation matrix -1 -1 0 -1 -1 -2 1 0 0). Refinement with TWIN -1 0 0 0 -1 0 1 1 1instruction (assuming 180 deg rotation around "monoclinic" axis). ; _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^)+(0.0628P)^2^+2.6727P] 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 SHELXL _refine_ls_extinction_coef 0.00040(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12685 _refine_ls_number_parameters 1119 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.1105 _refine_ls_wR_factor_gt 0.1100 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.002 _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 O1A O 0.77318(19) 0.17609(9) 0.42213(7) 0.0184(4) Uani 1 1 d . . . O2A O 0.7952(2) 0.15918(9) 0.30857(7) 0.0245(4) Uani 1 1 d . . . O3A O 0.7817(2) 0.01447(9) 0.22727(7) 0.0222(4) Uani 1 1 d . . . O4A O 0.9475(2) -0.11165(10) 0.20346(8) 0.0266(4) Uani 1 1 d . . . O5A O 1.0459(2) -0.13740(9) 0.30339(7) 0.0249(4) Uani 1 1 d . . . C1A C 0.7128(3) 0.22313(13) 0.39698(10) 0.0188(5) Uani 1 1 d . . . H1AA H 0.7157 0.2726 0.4246 0.023 Uiso 1 1 calc R . . H1AB H 0.6047 0.2051 0.3789 0.023 Uiso 1 1 calc R . . C2A C 0.8111(3) 0.22466(13) 0.35548(11) 0.0215(6) Uani 1 1 d . . . H2AA H 0.7849 0.2647 0.3434 0.026 Uiso 1 1 calc R . . H2AB H 0.9203 0.2358 0.3736 0.026 Uiso 1 1 calc R . . C3A C 0.8745(3) 0.10198(14) 0.31722(11) 0.0234(6) Uani 1 1 d . . . H3AA H 0.8078 0.0742 0.3314 0.028 Uiso 1 1 calc R . . H3AB H 0.9689 0.1234 0.3448 0.028 Uiso 1 1 calc R . . C4A C 0.9170(3) 0.05163(14) 0.26562(11) 0.0246(6) Uani 1 1 d . . . H4AA H 0.9786 0.0796 0.2501 0.030 Uiso 1 1 calc R . . H4AB H 0.9805 0.0160 0.2735 0.030 Uiso 1 1 calc R . . C5A C 0.8104(3) -0.03036(13) 0.17478(10) 0.0227(5) Uani 1 1 d . . . H5AA H 0.9091 -0.0110 0.1690 0.027 Uiso 1 1 calc R . . H5AB H 0.7280 -0.0279 0.1465 0.027 Uiso 1 1 calc R . . C6A C 0.8174(3) -0.10793(14) 0.16807(11) 0.0255(6) Uani 1 1 d . . . H6AA H 0.7232 -0.1270 0.1768 0.031 Uiso 1 1 calc R . . H6AB H 0.8247 -0.1376 0.1300 0.031 Uiso 1 1 calc R . . C7A C 0.9591(3) -0.18162(14) 0.20574(11) 0.0254(6) Uani 1 1 d . . . H7AA H 0.9805 -0.2159 0.1708 0.030 Uiso 1 1 calc R . . H7AB H 0.8612 -0.2004 0.2124 0.030 Uiso 1 1 calc R . . C8A C 1.0864(3) -0.17468(14) 0.25073(10) 0.0258(6) Uani 1 1 d . . . H8AA H 1.1118 -0.2236 0.2478 0.031 Uiso 1 1 calc R . . H8AB H 1.1790 -0.1477 0.2472 0.031 Uiso 1 1 calc R . . C11A C 0.8469(3) -0.01323(13) 0.42670(10) 0.0187(5) Uani 1 1 d . . . H11A H 0.7511 -0.0379 0.4260 0.022 Uiso 1 1 calc R . . C12A C 0.8692(3) 0.06210(13) 0.45096(10) 0.0188(5) Uani 1 1 d . . . C13A C 1.0128(3) 0.09750(14) 0.45228(10) 0.0211(6) Uani 1 1 d . . . H13A H 1.0323 0.1489 0.4690 0.025 Uiso 1 1 calc R . . C14A C 1.1256(3) 0.05737(14) 0.42921(10) 0.0215(6) Uani 1 1 d . . . H14A H 1.2221 0.0818 0.4304 0.026 Uiso 1 1 calc R . . C15A C 1.1010(3) -0.01724(15) 0.40465(10) 0.0230(6) Uani 1 1 d . . . H15A H 1.1795 -0.0436 0.3887 0.028 Uiso 1 1 calc R . . C16A C 0.9601(3) -0.05406(14) 0.40326(10) 0.0206(5) Uani 1 1 d . . . C21A C 0.7420(3) 0.10266(13) 0.47294(10) 0.0184(5) Uani 1 1 d . . . C22A C 0.6590(3) 0.08248(14) 0.50684(11) 0.0231(6) Uani 1 1 d . . . H22A H 0.6890 0.0439 0.5175 0.028 Uiso 1 1 calc R . . C23A C 0.5340(3) 0.11681(14) 0.52554(11) 0.0251(6) Uani 1 1 d . . . H23A H 0.4804 0.1020 0.5488 0.030 Uiso 1 1 calc R . . C24A C 0.4885(3) 0.17294(14) 0.50990(11) 0.0225(6) Uani 1 1 d . . . H24A H 0.4037 0.1969 0.5228 0.027 Uiso 1 1 calc R . . C25A C 0.5665(3) 0.19445(14) 0.47530(10) 0.0204(5) Uani 1 1 d . . . H25A H 0.5344 0.2327 0.4645 0.025 Uiso 1 1 calc R . . C26A C 0.6919(3) 0.15934(13) 0.45679(10) 0.0161(5) Uani 1 1 d . . . C31A C 0.9225(3) -0.13479(13) 0.37685(10) 0.0188(5) Uani 1 1 d . . . C32A C 0.8390(3) -0.17103(14) 0.40219(11) 0.0227(6) Uani 1 1 d . . . H32A H 0.8156 -0.1446 0.4370 0.027 Uiso 1 1 calc R . . C33A C 0.7901(3) -0.24494(14) 0.37712(11) 0.0232(6) Uani 1 1 d . . . H33A H 0.7336 -0.2688 0.3947 0.028 Uiso 1 1 calc R . . C34A C 0.8243(3) -0.28350(14) 0.32635(11) 0.0233(6) Uani 1 1 d . . . H34A H 0.7889 -0.3338 0.3087 0.028 Uiso 1 1 calc R . . C35A C 0.9105(3) -0.24902(13) 0.30091(10) 0.0199(5) Uani 1 1 d . . . H35A H 0.9351 -0.2761 0.2664 0.024 Uiso 1 1 calc R . . C36A C 0.9603(3) -0.17523(14) 0.32596(10) 0.0201(5) Uani 1 1 d . . . O1B O 1.4368(2) -0.20728(12) 0.20000(7) 0.0331(5) Uani 1 1 d . . . O2B O 1.4466(2) -0.08311(11) 0.30243(9) 0.0370(5) Uani 1 1 d . . . O3B O 1.3125(2) 0.02854(12) 0.26816(9) 0.0372(5) Uani 1 1 d . . . O4B O 1.2298(2) 0.09592(11) 0.18928(7) 0.0311(5) Uani 1 1 d . . . O5B O 1.09103(19) 0.00334(9) 0.08173(7) 0.0206(4) Uani 1 1 d . . . C1B C 1.5173(3) -0.19751(18) 0.25337(11) 0.0378(7) Uani 1 1 d . . . H1BA H 1.6065 -0.2258 0.2501 0.045 Uiso 1 1 calc R . . H1BB H 1.4479 -0.2153 0.2729 0.045 Uiso 1 1 calc R . . C2B C 1.5717(3) -0.11837(18) 0.28482(11) 0.0377(7) Uani 1 1 d . . . H2BA H 1.6518 -0.1126 0.3165 0.045 Uiso 1 1 calc R . . H2BB H 1.6167 -0.0971 0.2613 0.045 Uiso 1 1 calc R . . C3B C 1.4779(4) -0.00606(18) 0.33169(12) 0.0426(8) Uani 1 1 d . . . H3BA H 1.5842 0.0054 0.3526 0.051 Uiso 1 1 calc R . . H3BB H 1.4069 0.0094 0.3581 0.051 Uiso 1 1 calc R . . C4B C 1.4603(4) 0.03769(18) 0.29446(15) 0.0507(9) Uani 1 1 d . . . H4BA H 1.4916 0.0898 0.3166 0.061 Uiso 1 1 calc R . . H4BB H 1.5291 0.0217 0.2674 0.061 Uiso 1 1 calc R . . C5B C 1.2963(4) -0.00517(16) 0.21158(14) 0.0459(8) Uani 1 1 d . . . H5BA H 1.1886 -0.0276 0.1968 0.055 Uiso 1 1 calc R . . H5BB H 1.3630 -0.0448 0.2032 0.055 Uiso 1 1 calc R . . C6B C 1.3343(3) 0.04247(15) 0.18347(11) 0.0301(6) Uani 1 1 d . . . H6BA H 1.4406 0.0668 0.1987 0.036 Uiso 1 1 calc R . . H6BB H 1.3295 0.0132 0.1444 0.036 Uiso 1 1 calc R . . C7B C 1.2034(3) 0.11924(15) 0.14519(11) 0.0272(6) Uani 1 1 d . . . H7BA H 1.2946 0.1131 0.1272 0.033 Uiso 1 1 calc R . . H7BB H 1.1907 0.1716 0.1593 0.033 Uiso 1 1 calc R . . C8B C 1.0639(3) 0.07849(14) 0.10390(11) 0.0219(6) Uani 1 1 d . . . H8BA H 0.9715 0.0832 0.1213 0.026 Uiso 1 1 calc R . . H8BB H 1.0473 0.0980 0.0746 0.026 Uiso 1 1 calc R . . C11B C 1.1369(3) -0.19413(14) 0.07714(10) 0.0186(5) Uani 1 1 d . . . H11B H 1.0391 -0.2155 0.0780 0.022 Uiso 1 1 calc R . . C12B C 1.2707(3) -0.21677(14) 0.09859(10) 0.0198(5) Uani 1 1 d . . . C13B C 1.4134(3) -0.18490(15) 0.09656(10) 0.0221(6) Uani 1 1 d . . . H13B H 1.5055 -0.1981 0.1117 0.027 Uiso 1 1 calc R . . C14B C 1.4208(3) -0.13429(14) 0.07257(10) 0.0229(6) Uani 1 1 d . . . H14B H 1.5183 -0.1146 0.0700 0.028 Uiso 1 1 calc R . . C15B C 1.2882(3) -0.11180(14) 0.05217(10) 0.0206(5) Uani 1 1 d . . . H15B H 1.2954 -0.0762 0.0364 0.025 Uiso 1 1 calc R . . C16B C 1.1445(3) -0.14131(13) 0.05476(10) 0.0178(5) Uani 1 1 d . . . C21B C 1.2549(3) -0.27493(15) 0.12039(10) 0.0223(6) Uani 1 1 d . . . C22B C 1.1504(3) -0.33611(15) 0.09136(11) 0.0240(6) Uani 1 1 d . . . H22B H 1.0944 -0.3405 0.0571 0.029 Uiso 1 1 calc R . . C23B C 1.1244(3) -0.39120(16) 0.11034(12) 0.0290(6) Uani 1 1 d . . . H23B H 1.0508 -0.4321 0.0899 0.035 Uiso 1 1 calc R . . C24B C 1.2092(3) -0.38489(16) 0.16031(12) 0.0326(7) Uani 1 1 d . . . H24B H 1.1933 -0.4222 0.1739 0.039 Uiso 1 1 calc R . . C25B C 1.3153(3) -0.32568(17) 0.19033(11) 0.0306(7) Uani 1 1 d . . . H25B H 1.3723 -0.3229 0.2241 0.037 Uiso 1 1 calc R . . C26B C 1.3400(3) -0.26975(15) 0.17171(11) 0.0258(6) Uani 1 1 d . . . C31B C 0.9974(3) -0.11973(13) 0.03357(10) 0.0166(5) Uani 1 1 d . . . C32B C 0.8778(3) -0.17186(14) 0.00039(11) 0.0191(5) Uani 1 1 d . . . H32B H 0.8924 -0.2217 -0.0099 0.023 Uiso 1 1 calc R . . C33B C 0.7379(3) -0.15331(14) -0.01810(10) 0.0229(6) Uani 1 1 d . . . H33B H 0.6580 -0.1900 -0.0410 0.027 Uiso 1 1 calc R . . C34B C 0.7158(3) -0.08088(14) -0.00283(11) 0.0214(5) Uani 1 1 d . . . H34B H 0.6197 -0.0678 -0.0151 0.026 Uiso 1 1 calc R . . C35B C 0.8313(3) -0.02759(14) 0.02992(10) 0.0207(5) Uani 1 1 d . . . H35B H 0.8151 0.0220 0.0400 0.025 Uiso 1 1 calc R . . C36B C 0.9714(3) -0.04624(14) 0.04832(10) 0.0187(5) Uani 1 1 d . . . O1C O 1.28037(19) 0.66267(9) 0.41099(7) 0.0198(4) Uani 1 1 d . . . O2C O 1.3111(2) 0.63955(11) 0.30139(8) 0.0319(4) Uani 1 1 d . . . O3C O 1.3737(3) 0.51425(11) 0.21536(8) 0.0405(5) Uani 1 1 d . . . O4C O 1.4128(2) 0.35673(10) 0.20748(8) 0.0302(4) Uani 1 1 d . . . O5C O 1.4813(2) 0.32319(10) 0.30139(7) 0.0278(4) Uani 1 1 d . . . C1C C 1.2259(3) 0.71077(13) 0.38486(11) 0.0206(5) Uani 1 1 d . . . H1CA H 1.2322 0.7607 0.4121 0.025 Uiso 1 1 calc R . . H1CB H 1.1174 0.6946 0.3666 0.025 Uiso 1 1 calc R . . C2C C 1.3264(3) 0.70899(15) 0.34370(11) 0.0271(6) Uani 1 1 d . . . H2CA H 1.2986 0.7454 0.3278 0.033 Uiso 1 1 calc R . . H2CB H 1.4352 0.7224 0.3622 0.033 Uiso 1 1 calc R . . C3C C 1.4289(3) 0.59649(15) 0.30764(12) 0.0300(6) Uani 1 1 d . . . H3CA H 1.4469 0.5986 0.3455 0.036 Uiso 1 1 calc R . . H3CB H 1.5254 0.6165 0.3009 0.036 Uiso 1 1 calc R . . C4C C 1.3891(4) 0.51921(16) 0.26949(12) 0.0372(7) Uani 1 1 d . . . H4CA H 1.4708 0.4902 0.2768 0.045 Uiso 1 1 calc R . . H4CB H 1.2914 0.4992 0.2755 0.045 Uiso 1 1 calc R . . C5C C 1.3188(3) 0.44673(15) 0.17504(10) 0.0298(6) Uani 1 1 d . . . H5CA H 1.2949 0.4528 0.1397 0.036 Uiso 1 1 calc R . . H5CB H 1.2213 0.4292 0.1828 0.036 Uiso 1 1 calc R . . C6C C 1.4266(4) 0.38958(18) 0.16938(12) 0.0384(7) Uani 1 1 d . . . H6CA H 1.4024 0.3522 0.1321 0.046 Uiso 1 1 calc R . . H6CB H 1.5338 0.4119 0.1754 0.046 Uiso 1 1 calc R . . C7C C 1.5375(3) 0.31798(15) 0.21653(11) 0.0284(6) Uani 1 1 d . . . H7CA H 1.6301 0.3525 0.2371 0.034 Uiso 1 1 calc R . . H7CB H 1.5614 0.2860 0.1812 0.034 Uiso 1 1 calc R . . C8C C 1.4958(3) 0.27406(15) 0.24753(10) 0.0281(6) Uani 1 1 d . . . H8CA H 1.3971 0.2432 0.2290 0.034 Uiso 1 1 calc R . . H8CB H 1.5762 0.2422 0.2501 0.034 Uiso 1 1 calc R . . C11C C 1.3234(3) 0.47033(14) 0.42150(10) 0.0193(5) Uani 1 1 d . . . H11C H 1.2230 0.4502 0.4209 0.023 Uiso 1 1 calc R . . C12C C 1.3566(3) 0.54578(14) 0.44205(10) 0.0190(5) Uani 1 1 d . . . C13C C 1.5044(3) 0.57506(15) 0.44251(10) 0.0229(6) Uani 1 1 d . . . H13C H 1.5304 0.6262 0.4559 0.027 Uiso 1 1 calc R . . C14C C 1.6123(3) 0.52908(16) 0.42330(10) 0.0244(6) Uani 1 1 d . . . H14C H 1.7129 0.5491 0.4241 0.029 Uiso 1 1 calc R . . C15C C 1.5767(3) 0.45394(15) 0.40282(10) 0.0247(6) Uani 1 1 d . . . H15C H 1.6524 0.4234 0.3894 0.030 Uiso 1 1 calc R . . C16C C 1.4301(3) 0.42357(14) 0.40200(10) 0.0206(5) Uani 1 1 d . . . C21C C 1.2330(3) 0.59137(13) 0.46197(10) 0.0184(5) Uani 1 1 d . . . C22C C 1.1452(3) 0.57517(14) 0.49623(11) 0.0211(6) Uani 1 1 d . . . H22C H 1.1700 0.5370 0.5082 0.025 Uiso 1 1 calc R . . C23C C 1.0226(3) 0.61280(14) 0.51348(10) 0.0224(6) Uani 1 1 d . . . H23C H 0.9654 0.6007 0.5371 0.027 Uiso 1 1 calc R . . C24C C 0.9849(3) 0.66828(13) 0.49577(11) 0.0211(6) Uani 1 1 d . . . H24C H 0.9007 0.6940 0.5070 0.025 Uiso 1 1 calc R . . C25C C 1.0697(3) 0.68636(14) 0.46165(10) 0.0198(5) Uani 1 1 d . . . H25C H 1.0432 0.7244 0.4497 0.024 Uiso 1 1 calc R . . C26C C 1.1936(3) 0.64876(13) 0.44495(10) 0.0163(5) Uani 1 1 d . . . C31C C 1.3849(3) 0.34382(14) 0.38265(10) 0.0215(6) Uani 1 1 d . . . C32C C 1.3091(3) 0.31639(14) 0.41443(11) 0.0234(6) Uani 1 1 d . . . H32C H 1.2940 0.3487 0.4490 0.028 Uiso 1 1 calc R . . C33C C 1.2545(3) 0.24298(14) 0.39724(12) 0.0272(6) Uani 1 1 d . . . H33C H 1.2028 0.2258 0.4198 0.033 Uiso 1 1 calc R . . C34C C 1.2764(3) 0.19580(14) 0.34733(11) 0.0267(6) Uani 1 1 d . . . H34C H 1.2392 0.1458 0.3350 0.032 Uiso 1 1 calc R . . C35C C 1.3525(3) 0.22139(14) 0.31528(11) 0.0283(7) Uani 1 1 d . . . H35C H 1.3675 0.1885 0.2809 0.034 Uiso 1 1 calc R . . C36C C 1.4077(3) 0.29401(15) 0.33201(10) 0.0232(6) Uani 1 1 d . . . O1D O 0.9984(2) 0.29864(9) 0.19552(7) 0.0226(4) Uani 1 1 d . . . O2D O 1.0033(2) 0.42412(10) 0.29551(7) 0.0278(4) Uani 1 1 d . . . O3D O 0.8298(2) 0.53490(10) 0.27607(8) 0.0288(4) Uani 1 1 d . . . O4D O 0.7751(2) 0.60207(10) 0.19859(7) 0.0265(4) Uani 1 1 d . . . O5D O 0.62010(19) 0.50422(9) 0.08482(7) 0.0198(4) Uani 1 1 d . . . C1D C 1.0858(3) 0.31143(15) 0.24833(10) 0.0237(6) Uani 1 1 d . . . H1DA H 1.1865 0.3390 0.2526 0.028 Uiso 1 1 calc R . . H1DB H 1.1054 0.2643 0.2511 0.028 Uiso 1 1 calc R . . C2D C 1.0044(3) 0.35298(14) 0.29361(10) 0.0247(6) Uani 1 1 d . . . H2DA H 0.8976 0.3298 0.2869 0.030 Uiso 1 1 calc R . . H2DB H 1.0583 0.3531 0.3287 0.030 Uiso 1 1 calc R . . C3D C 0.9142(3) 0.46676(15) 0.33208(11) 0.0290(6) Uani 1 1 d . . . H3DA H 0.9584 0.4728 0.3698 0.035 Uiso 1 1 calc R . . H3DB H 0.8077 0.4425 0.3233 0.035 Uiso 1 1 calc R . . C4D C 0.9135(3) 0.53935(16) 0.32730(11) 0.0311(6) Uani 1 1 d . . . H4DA H 0.8668 0.5723 0.3570 0.037 Uiso 1 1 calc R . . H4DB H 1.0209 0.5604 0.3317 0.037 Uiso 1 1 calc R . . C5D C 0.9258(3) 0.53090(15) 0.23698(11) 0.0260(6) Uani 1 1 d . . . H5DA H 0.9745 0.4853 0.2279 0.031 Uiso 1 1 calc R . . H5DB H 1.0083 0.5722 0.2521 0.031 Uiso 1 1 calc R . . C6D C 0.8298(3) 0.53311(14) 0.18689(11) 0.0264(6) Uani 1 1 d . . . H6DA H 0.8920 0.5240 0.1577 0.032 Uiso 1 1 calc R . . H6DB H 0.7415 0.4946 0.1740 0.032 Uiso 1 1 calc R . . C7D C 0.7264(3) 0.61976(14) 0.15237(11) 0.0234(6) Uani 1 1 d . . . H7DA H 0.8109 0.6138 0.1311 0.028 Uiso 1 1 calc R . . H7DB H 0.7095 0.6716 0.1652 0.028 Uiso 1 1 calc R . . C8D C 0.5823(3) 0.57564(13) 0.11492(11) 0.0234(6) Uani 1 1 d . . . H8DA H 0.5020 0.5722 0.1363 0.028 Uiso 1 1 calc R . . H8DB H 0.5425 0.5991 0.0896 0.028 Uiso 1 1 calc R . . C11D C 0.6831(3) 0.30706(13) 0.07360(10) 0.0164(5) Uani 1 1 d . . . H11D H 0.5867 0.2832 0.0732 0.020 Uiso 1 1 calc R . . C12D C 0.8181(3) 0.28660(13) 0.09598(9) 0.0165(5) Uani 1 1 d . . . C13D C 0.9583(3) 0.32085(14) 0.09482(10) 0.0185(5) Uani 1 1 d . . . H13D H 1.0516 0.3085 0.1099 0.022 Uiso 1 1 calc R . . C14D C 0.9627(3) 0.37309(14) 0.07164(10) 0.0210(5) Uani 1 1 d . . . H14D H 1.0592 0.3945 0.0697 0.025 Uiso 1 1 calc R . . C15D C 0.8274(3) 0.39436(13) 0.05117(10) 0.0181(5) Uani 1 1 d . . . H15D H 0.8321 0.4314 0.0367 0.022 Uiso 1 1 calc R . . C16D C 0.6846(3) 0.36101(13) 0.05193(10) 0.0157(5) Uani 1 1 d . . . C21D C 0.8010(3) 0.23213(13) 0.12125(10) 0.0174(5) Uani 1 1 d . . . C22D C 0.6887(3) 0.17289(13) 0.09693(10) 0.0174(5) Uani 1 1 d . . . H22D H 0.6347 0.1641 0.0614 0.021 Uiso 1 1 calc R . . C23D C 0.6518(3) 0.12602(14) 0.12228(10) 0.0206(5) Uani 1 1 d . . . H23D H 0.5738 0.0862 0.1044 0.025 Uiso 1 1 calc R . . C24D C 0.7308(3) 0.13815(13) 0.17446(11) 0.0223(6) Uani 1 1 d . . . H24D H 0.7056 0.1072 0.1927 0.027 Uiso 1 1 calc R . . C25D C 0.8453(3) 0.19520(14) 0.19925(11) 0.0227(6) Uani 1 1 d . . . H25D H 0.8988 0.2032 0.2347 0.027 Uiso 1 1 calc R . . C26D C 0.8849(3) 0.24164(13) 0.17365(10) 0.0173(5) Uani 1 1 d . . . C31D C 0.5351(3) 0.38140(13) 0.03171(10) 0.0167(5) Uani 1 1 d . . . C32D C 0.4192(3) 0.32832(14) -0.00331(11) 0.0195(5) Uani 1 1 d . . . H32D H 0.4383 0.2789 -0.0154 0.023 Uiso 1 1 calc R . . C33D C 0.2770(3) 0.34539(14) -0.02099(11) 0.0225(6) Uani 1 1 d . . . H33D H 0.2002 0.3084 -0.0457 0.027 Uiso 1 1 calc R . . C34D C 0.2485(3) 0.41714(14) -0.00217(11) 0.0214(6) Uani 1 1 d . . . H34D H 0.1507 0.4293 -0.0138 0.026 Uiso 1 1 calc R . . C35D C 0.3594(3) 0.47113(14) 0.03305(10) 0.0192(5) Uani 1 1 d . . . H35D H 0.3377 0.5201 0.0458 0.023 Uiso 1 1 calc R . . C36D C 0.5032(3) 0.45396(13) 0.04993(10) 0.0175(5) Uani 1 1 d . . . 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 O1A 0.0229(9) 0.0197(9) 0.0166(9) 0.0102(8) 0.0054(7) 0.0071(7) O2A 0.0350(10) 0.0185(9) 0.0174(9) 0.0052(8) -0.0005(8) 0.0051(8) O3A 0.0252(9) 0.0198(9) 0.0186(9) 0.0045(8) 0.0013(7) 0.0041(7) O4A 0.0278(10) 0.0229(9) 0.0316(10) 0.0132(8) 0.0045(8) 0.0055(8) O5A 0.0330(10) 0.0256(9) 0.0186(9) 0.0088(8) 0.0101(8) 0.0052(8) C1A 0.0220(13) 0.0161(12) 0.0187(13) 0.0092(11) -0.0017(10) 0.0000(10) C2A 0.0236(13) 0.0176(13) 0.0236(14) 0.0101(12) -0.0007(11) 0.0023(10) C3A 0.0246(14) 0.0276(14) 0.0189(13) 0.0104(12) 0.0011(11) 0.0063(11) C4A 0.0224(13) 0.0289(14) 0.0228(13) 0.0111(12) 0.0014(10) 0.0018(11) C5A 0.0329(14) 0.0218(13) 0.0118(12) 0.0042(10) 0.0042(10) 0.0034(11) C6A 0.0273(14) 0.0270(14) 0.0178(13) 0.0047(11) 0.0008(11) 0.0020(11) C7A 0.0276(14) 0.0207(13) 0.0259(14) 0.0062(11) 0.0062(11) 0.0005(11) C8A 0.0296(14) 0.0260(14) 0.0232(14) 0.0075(12) 0.0112(11) 0.0082(11) C11A 0.0229(13) 0.0212(13) 0.0147(12) 0.0098(11) 0.0044(10) 0.0017(10) C12A 0.0258(13) 0.0182(13) 0.0109(12) 0.0051(10) -0.0009(10) 0.0050(10) C13A 0.0265(14) 0.0191(13) 0.0155(13) 0.0066(11) -0.0028(10) 0.0011(10) C14A 0.0213(13) 0.0229(14) 0.0186(13) 0.0073(11) 0.0005(10) -0.0003(10) C15A 0.0243(13) 0.0264(15) 0.0163(12) 0.0065(12) 0.0009(11) 0.0049(11) C16A 0.0305(14) 0.0192(13) 0.0124(11) 0.0068(11) 0.0001(10) 0.0087(11) C21A 0.0241(13) 0.0158(12) 0.0131(12) 0.0039(10) 0.0009(10) -0.0003(10) C22A 0.0302(14) 0.0193(13) 0.0197(13) 0.0082(11) 0.0027(11) 0.0015(11) C23A 0.0295(14) 0.0261(14) 0.0201(13) 0.0085(12) 0.0076(11) -0.0001(11) C24A 0.0216(13) 0.0213(13) 0.0217(13) 0.0042(11) 0.0054(11) 0.0015(10) C25A 0.0239(13) 0.0183(13) 0.0157(12) 0.0047(11) -0.0015(10) -0.0003(10) C26A 0.0191(12) 0.0136(12) 0.0108(11) 0.0015(10) -0.0015(10) -0.0038(9) C31A 0.0224(13) 0.0181(13) 0.0153(12) 0.0079(11) -0.0032(10) 0.0037(10) C32A 0.0250(14) 0.0213(13) 0.0205(13) 0.0071(12) 0.0006(11) 0.0077(11) C33A 0.0174(13) 0.0196(13) 0.0323(15) 0.0114(12) -0.0009(11) 0.0025(10) C34A 0.0194(13) 0.0167(13) 0.0256(14) 0.0002(11) -0.0030(11) 0.0059(10) C35A 0.0188(12) 0.0190(13) 0.0158(12) 0.0003(11) 0.0000(10) 0.0026(10) C36A 0.0205(13) 0.0220(13) 0.0189(12) 0.0095(11) 0.0008(10) 0.0065(10) O1B 0.0273(10) 0.0542(13) 0.0178(9) 0.0160(9) -0.0032(8) 0.0046(9) O2B 0.0283(11) 0.0358(12) 0.0471(13) 0.0203(10) -0.0042(9) 0.0017(9) O3B 0.0365(12) 0.0458(12) 0.0319(11) 0.0165(10) 0.0069(9) 0.0093(9) O4B 0.0288(10) 0.0339(11) 0.0209(10) -0.0011(9) 0.0036(8) 0.0072(8) O5B 0.0217(9) 0.0163(9) 0.0201(9) 0.0030(8) 0.0029(7) -0.0009(7) C1B 0.0339(16) 0.064(2) 0.0191(14) 0.0183(15) 0.0022(12) 0.0234(15) C2B 0.0253(15) 0.063(2) 0.0178(13) 0.0105(14) -0.0038(11) 0.0020(14) C3B 0.049(2) 0.0449(19) 0.0265(15) 0.0108(14) -0.0041(14) -0.0139(15) C4B 0.045(2) 0.0379(18) 0.051(2) -0.0019(16) 0.0116(16) -0.0189(15) C5B 0.053(2) 0.0303(16) 0.053(2) 0.0078(15) 0.0221(17) 0.0075(14) C6B 0.0309(15) 0.0328(16) 0.0207(14) 0.0026(12) 0.0053(11) 0.0055(12) C7B 0.0262(14) 0.0232(14) 0.0265(14) 0.0023(12) 0.0072(12) -0.0019(11) C8B 0.0231(13) 0.0194(13) 0.0215(13) 0.0040(11) 0.0077(11) 0.0036(10) C11B 0.0154(12) 0.0227(13) 0.0145(12) 0.0039(11) 0.0018(10) -0.0007(10) C12B 0.0193(13) 0.0271(14) 0.0103(11) 0.0030(11) 0.0035(10) 0.0050(10) C13B 0.0189(13) 0.0323(15) 0.0133(12) 0.0053(11) 0.0041(10) 0.0078(11) C14B 0.0218(13) 0.0276(14) 0.0152(12) 0.0017(11) 0.0073(10) 0.0020(11) C15B 0.0253(14) 0.0221(13) 0.0129(12) 0.0038(11) 0.0062(10) 0.0021(10) C16B 0.0208(13) 0.0182(12) 0.0105(11) 0.0006(10) 0.0036(10) 0.0026(10) C21B 0.0202(13) 0.0348(15) 0.0170(13) 0.0134(12) 0.0054(10) 0.0138(11) C22B 0.0281(14) 0.0308(15) 0.0196(13) 0.0134(12) 0.0100(11) 0.0143(12) C23B 0.0305(15) 0.0333(16) 0.0337(15) 0.0201(13) 0.0143(12) 0.0134(12) C24B 0.0366(16) 0.0413(17) 0.0371(17) 0.0269(15) 0.0202(13) 0.0246(14) C25B 0.0277(15) 0.0519(19) 0.0223(14) 0.0204(14) 0.0109(12) 0.0258(14) C26B 0.0235(14) 0.0383(16) 0.0203(13) 0.0131(12) 0.0076(11) 0.0160(12) C31B 0.0179(12) 0.0218(13) 0.0124(12) 0.0079(11) 0.0058(10) 0.0038(10) C32B 0.0232(13) 0.0173(12) 0.0190(12) 0.0098(11) 0.0038(10) -0.0009(10) C33B 0.0218(13) 0.0246(14) 0.0218(13) 0.0098(12) 0.0015(11) -0.0020(11) C34B 0.0196(13) 0.0280(14) 0.0193(12) 0.0123(11) 0.0030(10) 0.0025(11) C35B 0.0250(14) 0.0231(13) 0.0195(13) 0.0118(11) 0.0093(11) 0.0071(11) C36B 0.0202(13) 0.0203(13) 0.0146(12) 0.0049(11) 0.0056(10) -0.0014(10) O1C 0.0214(9) 0.0244(9) 0.0190(9) 0.0135(8) 0.0056(7) 0.0056(7) O2C 0.0333(11) 0.0394(11) 0.0220(9) 0.0118(9) -0.0004(8) 0.0094(9) O3C 0.0581(14) 0.0362(11) 0.0209(10) 0.0108(9) -0.0086(9) -0.0036(10) O4C 0.0294(10) 0.0346(11) 0.0326(10) 0.0151(9) 0.0143(8) 0.0125(8) O5C 0.0329(10) 0.0287(10) 0.0170(9) 0.0017(8) 0.0057(8) 0.0106(8) C1C 0.0216(13) 0.0177(12) 0.0231(13) 0.0113(11) -0.0026(11) -0.0005(10) C2C 0.0265(14) 0.0303(15) 0.0324(16) 0.0215(14) 0.0040(12) 0.0041(11) C3C 0.0286(15) 0.0341(16) 0.0269(15) 0.0143(13) -0.0037(12) 0.0018(12) C4C 0.0480(18) 0.0359(16) 0.0272(15) 0.0137(13) -0.0007(13) 0.0074(14) C5C 0.0342(15) 0.0376(16) 0.0164(13) 0.0097(12) 0.0015(11) 0.0050(12) C6C 0.0455(18) 0.0475(18) 0.0276(15) 0.0155(14) 0.0178(14) 0.0092(15) C7C 0.0247(14) 0.0368(16) 0.0205(14) 0.0039(12) 0.0092(11) 0.0106(12) C8C 0.0272(14) 0.0338(15) 0.0177(13) 0.0013(12) 0.0061(11) 0.0115(11) C11C 0.0251(13) 0.0209(13) 0.0119(12) 0.0052(11) 0.0049(10) 0.0060(10) C12C 0.0246(13) 0.0196(13) 0.0134(12) 0.0072(10) 0.0017(10) 0.0044(10) C13C 0.0234(14) 0.0301(15) 0.0157(12) 0.0105(11) -0.0010(11) 0.0066(11) C14C 0.0152(13) 0.0400(16) 0.0167(13) 0.0095(12) 0.0020(10) 0.0036(11) C15C 0.0262(14) 0.0320(15) 0.0139(12) 0.0057(11) 0.0021(10) 0.0100(12) C16C 0.0217(13) 0.0273(14) 0.0114(11) 0.0061(11) 0.0005(10) 0.0071(11) C21C 0.0209(13) 0.0167(12) 0.0163(12) 0.0053(10) 0.0014(10) 0.0022(10) C22C 0.0287(14) 0.0179(13) 0.0162(12) 0.0053(11) 0.0048(11) 0.0040(10) C23C 0.0250(13) 0.0211(13) 0.0200(13) 0.0053(11) 0.0078(11) 0.0009(11) C24C 0.0215(13) 0.0172(13) 0.0211(13) 0.0030(11) 0.0042(10) 0.0011(10) C25C 0.0223(13) 0.0176(12) 0.0173(12) 0.0060(11) -0.0012(10) 0.0005(10) C26C 0.0173(12) 0.0151(12) 0.0136(12) 0.0036(10) -0.0003(10) -0.0009(9) C31C 0.0168(13) 0.0238(14) 0.0161(13) 0.0007(11) -0.0051(10) 0.0073(10) C32C 0.0207(13) 0.0265(14) 0.0193(13) 0.0036(12) 0.0032(10) 0.0093(11) C33C 0.0190(13) 0.0256(14) 0.0321(15) 0.0055(12) 0.0012(11) 0.0071(11) C34C 0.0197(13) 0.0242(14) 0.0309(15) 0.0056(12) 0.0004(11) 0.0040(10) C35C 0.0249(14) 0.0225(14) 0.0218(14) -0.0059(11) -0.0097(11) 0.0102(11) C36C 0.0176(12) 0.0337(15) 0.0160(12) 0.0072(12) 0.0002(10) 0.0082(11) O1D 0.0237(9) 0.0275(10) 0.0161(9) 0.0092(8) 0.0000(7) 0.0016(7) O2D 0.0321(10) 0.0301(10) 0.0237(10) 0.0101(9) 0.0112(8) 0.0085(8) O3D 0.0347(10) 0.0293(10) 0.0241(10) 0.0121(8) 0.0052(8) 0.0044(8) O4D 0.0343(10) 0.0204(9) 0.0185(9) 0.0006(8) 0.0026(8) 0.0049(8) O5D 0.0207(9) 0.0149(9) 0.0206(9) 0.0035(8) 0.0028(7) 0.0014(7) C1D 0.0212(13) 0.0307(14) 0.0174(12) 0.0087(11) -0.0016(10) 0.0042(11) C2D 0.0309(14) 0.0231(13) 0.0180(13) 0.0093(11) -0.0038(11) -0.0031(11) C3D 0.0386(16) 0.0268(14) 0.0195(13) 0.0069(12) 0.0038(12) 0.0013(12) C4D 0.0343(16) 0.0317(15) 0.0221(14) 0.0062(12) 0.0006(12) -0.0012(12) C5D 0.0242(14) 0.0322(15) 0.0223(13) 0.0100(12) 0.0053(11) 0.0056(11) C6D 0.0396(16) 0.0169(13) 0.0213(14) 0.0048(11) 0.0070(12) 0.0022(11) C7D 0.0311(14) 0.0157(13) 0.0224(14) 0.0061(11) 0.0050(12) 0.0019(11) C8D 0.0266(14) 0.0136(12) 0.0268(14) 0.0033(11) 0.0049(11) 0.0071(11) C11D 0.0208(13) 0.0152(12) 0.0123(11) 0.0028(10) 0.0066(10) 0.0025(10) C12D 0.0194(12) 0.0183(12) 0.0090(11) 0.0018(10) 0.0016(10) 0.0040(10) C13D 0.0161(12) 0.0248(13) 0.0140(12) 0.0063(11) 0.0028(10) 0.0052(10) C14D 0.0190(13) 0.0266(14) 0.0166(12) 0.0058(11) 0.0077(10) 0.0001(10) C15D 0.0222(13) 0.0170(12) 0.0160(12) 0.0067(10) 0.0049(10) 0.0020(10) C16D 0.0168(12) 0.0149(12) 0.0116(11) 0.0011(10) 0.0005(9) 0.0035(9) C21D 0.0139(12) 0.0227(13) 0.0160(12) 0.0062(11) 0.0046(9) 0.0083(10) C22D 0.0188(12) 0.0204(13) 0.0126(11) 0.0053(11) 0.0022(10) 0.0083(10) C23D 0.0211(13) 0.0183(13) 0.0220(13) 0.0065(11) 0.0051(10) 0.0032(10) C24D 0.0281(14) 0.0181(13) 0.0263(14) 0.0106(12) 0.0138(11) 0.0106(11) C25D 0.0222(13) 0.0278(14) 0.0207(13) 0.0093(12) 0.0076(10) 0.0127(11) C26D 0.0155(12) 0.0201(13) 0.0203(12) 0.0087(11) 0.0086(10) 0.0124(10) C31D 0.0225(13) 0.0183(12) 0.0125(12) 0.0085(10) 0.0054(10) 0.0030(10) C32D 0.0228(13) 0.0166(12) 0.0200(13) 0.0088(11) 0.0025(11) 0.0000(10) C33D 0.0200(13) 0.0244(14) 0.0239(14) 0.0129(12) -0.0013(11) -0.0038(10) C34D 0.0164(12) 0.0311(15) 0.0244(13) 0.0188(12) 0.0043(11) 0.0044(11) C35D 0.0201(13) 0.0211(13) 0.0240(13) 0.0149(12) 0.0091(11) 0.0069(10) C36D 0.0186(12) 0.0207(13) 0.0156(12) 0.0089(11) 0.0052(10) 0.0012(10) _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 O1A C26A 1.372(3) . ? O1A C1A 1.422(3) . ? O2A C2A 1.428(3) . ? O2A C3A 1.440(3) . ? O3A C4A 1.425(3) . ? O3A C5A 1.434(3) . ? O4A C6A 1.404(3) . ? O4A C7A 1.424(3) . ? O5A C36A 1.381(3) . ? O5A C8A 1.444(3) . ? C1A C2A 1.515(4) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.498(4) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C5A C6A 1.494(4) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C6A H6AA 0.9900 . ? C6A H6AB 0.9900 . ? C7A C8A 1.486(4) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C11A C12A 1.391(4) . ? C11A C16A 1.399(4) . ? C11A H11A 0.9500 . ? C12A C13A 1.408(4) . ? C12A C21A 1.486(4) . ? C13A C14A 1.387(4) . ? C13A H13A 0.9500 . ? C14A C15A 1.379(4) . ? C14A H14A 0.9500 . ? C15A C16A 1.400(4) . ? C15A H15A 0.9500 . ? C16A C31A 1.498(3) . ? C21A C22A 1.397(4) . ? C21A C26A 1.417(3) . ? C22A C23A 1.390(4) . ? C22A H22A 0.9500 . ? C23A C24A 1.388(4) . ? C23A H23A 0.9500 . ? C24A C25A 1.400(4) . ? C24A H24A 0.9500 . ? C25A C26A 1.399(4) . ? C25A H25A 0.9500 . ? C31A C32A 1.403(4) . ? C31A C36A 1.409(4) . ? C32A C33A 1.391(4) . ? C32A H32A 0.9500 . ? C33A C34A 1.385(4) . ? C33A H33A 0.9500 . ? C34A C35A 1.396(4) . ? C34A H34A 0.9500 . ? C35A C36A 1.390(4) . ? C35A H35A 0.9500 . ? O1B C26B 1.366(4) . ? O1B C1B 1.441(3) . ? O2B C2B 1.391(4) . ? O2B C3B 1.436(4) . ? O3B C4B 1.361(4) . ? O3B C5B 1.399(4) . ? O4B C7B 1.412(3) . ? O4B C6B 1.428(3) . ? O5B C36B 1.366(3) . ? O5B C8B 1.444(3) . ? C1B C2B 1.504(4) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.542(5) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C5B C6B 1.461(4) . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? C7B C8B 1.499(4) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C11B C16B 1.389(4) . ? C11B C12B 1.407(4) . ? C11B H11B 0.9500 . ? C12B C13B 1.399(4) . ? C12B C21B 1.482(4) . ? C13B C14B 1.381(4) . ? C13B H13B 0.9500 . ? C14B C15B 1.387(4) . ? C14B H14B 0.9500 . ? C15B C16B 1.393(4) . ? C15B H15B 0.9500 . ? C16B C31B 1.490(3) . ? C21B C22B 1.387(4) . ? C21B C26B 1.434(4) . ? C22B C23B 1.387(4) . ? C22B H22B 0.9500 . ? C23B C24B 1.395(4) . ? C23B H23B 0.9500 . ? C24B C25B 1.375(4) . ? C24B H24B 0.9500 . ? C25B C26B 1.394(4) . ? C25B H25B 0.9500 . ? C31B C32B 1.388(4) . ? C31B C36B 1.412(4) . ? C32B C33B 1.385(4) . ? C32B H32B 0.9500 . ? C33B C34B 1.382(4) . ? C33B H33B 0.9500 . ? C34B C35B 1.374(4) . ? C34B H34B 0.9500 . ? C35B C36B 1.386(4) . ? C35B H35B 0.9500 . ? O1C C26C 1.362(3) . ? O1C C1C 1.441(3) . ? O2C C3C 1.414(3) . ? O2C C2C 1.419(3) . ? O3C C5C 1.391(3) . ? O3C C4C 1.403(4) . ? O4C C6C 1.413(4) . ? O4C C7C 1.421(3) . ? O5C C36C 1.376(3) . ? O5C C8C 1.449(3) . ? C1C C2C 1.506(4) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C3C C4C 1.494(4) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C4C H4CA 0.9900 . ? C4C H4CB 0.9900 . ? C5C C6C 1.504(4) . ? C5C H5CA 0.9900 . ? C5C H5CB 0.9900 . ? C6C H6CA 0.9900 . ? C6C H6CB 0.9900 . ? C7C C8C 1.473(4) . ? C7C H7CA 0.9900 . ? C7C H7CB 0.9900 . ? C8C H8CA 0.9900 . ? C8C H8CB 0.9900 . ? C11C C16C 1.383(4) . ? C11C C12C 1.397(4) . ? C11C H11C 0.9500 . ? C12C C13C 1.398(4) . ? C12C C21C 1.493(4) . ? C13C C14C 1.381(4) . ? C13C H13C 0.9500 . ? C14C C15C 1.393(4) . ? C14C H14C 0.9500 . ? C15C C16C 1.395(4) . ? C15C H15C 0.9500 . ? C16C C31C 1.491(4) . ? C21C C22C 1.394(4) . ? C21C C26C 1.417(3) . ? C22C C23C 1.390(4) . ? C22C H22C 0.9500 . ? C23C C24C 1.389(4) . ? C23C H23C 0.9500 . ? C24C C25C 1.391(4) . ? C24C H24C 0.9500 . ? C25C C26C 1.396(4) . ? C25C H25C 0.9500 . ? C31C C32C 1.391(4) . ? C31C C36C 1.411(4) . ? C32C C33C 1.397(4) . ? C32C H32C 0.9500 . ? C33C C34C 1.375(4) . ? C33C H33C 0.9500 . ? C34C C35C 1.377(4) . ? C34C H34C 0.9500 . ? C35C C36C 1.385(4) . ? C35C H35C 0.9500 . ? O1D C26D 1.364(3) . ? O1D C1D 1.437(3) . ? O2D C2D 1.399(3) . ? O2D C3D 1.412(3) . ? O3D C5D 1.424(3) . ? O3D C4D 1.431(3) . ? O4D C6D 1.421(3) . ? O4D C7D 1.421(3) . ? O5D C36D 1.369(3) . ? O5D C8D 1.443(3) . ? C1D C2D 1.505(4) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? C3D C4D 1.496(4) . ? C3D H3DA 0.9900 . ? C3D H3DB 0.9900 . ? C4D H4DA 0.9900 . ? C4D H4DB 0.9900 . ? C5D C6D 1.497(4) . ? C5D H5DA 0.9900 . ? C5D H5DB 0.9900 . ? C6D H6DA 0.9900 . ? C6D H6DB 0.9900 . ? C7D C8D 1.507(4) . ? C7D H7DA 0.9900 . ? C7D H7DB 0.9900 . ? C8D H8DA 0.9900 . ? C8D H8DB 0.9900 . ? C11D C16D 1.394(3) . ? C11D C12D 1.405(3) . ? C11D H11D 0.9500 . ? C12D C13D 1.392(4) . ? C12D C21D 1.484(4) . ? C13D C14D 1.393(4) . ? C13D H13D 0.9500 . ? C14D C15D 1.394(4) . ? C14D H14D 0.9500 . ? C15D C16D 1.401(3) . ? C15D H15D 0.9500 . ? C16D C31D 1.489(3) . ? C21D C22D 1.390(4) . ? C21D C26D 1.431(3) . ? C22D C23D 1.389(4) . ? C22D H22D 0.9500 . ? C23D C24D 1.398(4) . ? C23D H23D 0.9500 . ? C24D C25D 1.375(4) . ? C24D H24D 0.9500 . ? C25D C26D 1.393(4) . ? C25D H25D 0.9500 . ? C31D C32D 1.390(4) . ? C31D C36D 1.406(3) . ? C32D C33D 1.383(4) . ? C32D H32D 0.9500 . ? C33D C34D 1.383(4) . ? C33D H33D 0.9500 . ? C34D C35D 1.375(4) . ? C34D H34D 0.9500 . ? C35D C36D 1.389(4) . ? C35D H35D 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C26A O1A C1A 118.21(19) . . ? C2A O2A C3A 114.69(19) . . ? C4A O3A C5A 114.19(19) . . ? C6A O4A C7A 114.3(2) . . ? C36A O5A C8A 119.8(2) . . ? O1A C1A C2A 107.7(2) . . ? O1A C1A H1AA 110.2 . . ? C2A C1A H1AA 110.2 . . ? O1A C1A H1AB 110.2 . . ? C2A C1A H1AB 110.2 . . ? H1AA C1A H1AB 108.5 . . ? O2A C2A C1A 115.2(2) . . ? O2A C2A H2AA 108.5 . . ? C1A C2A H2AA 108.5 . . ? O2A C2A H2AB 108.5 . . ? C1A C2A H2AB 108.5 . . ? H2AA C2A H2AB 107.5 . . ? O2A C3A C4A 111.4(2) . . ? O2A C3A H3AA 109.3 . . ? C4A C3A H3AA 109.3 . . ? O2A C3A H3AB 109.3 . . ? C4A C3A H3AB 109.3 . . ? H3AA C3A H3AB 108.0 . . ? O3A C4A C3A 110.1(2) . . ? O3A C4A H4AA 109.6 . . ? C3A C4A H4AA 109.6 . . ? O3A C4A H4AB 109.6 . . ? C3A C4A H4AB 109.6 . . ? H4AA C4A H4AB 108.2 . . ? O3A C5A C6A 113.2(2) . . ? O3A C5A H5AA 108.9 . . ? C6A C5A H5AA 108.9 . . ? O3A C5A H5AB 108.9 . . ? C6A C5A H5AB 108.9 . . ? H5AA C5A H5AB 107.7 . . ? O4A C6A C5A 108.3(2) . . ? O4A C6A H6AA 110.0 . . ? C5A C6A H6AA 110.0 . . ? O4A C6A H6AB 110.0 . . ? C5A C6A H6AB 110.0 . . ? H6AA C6A H6AB 108.4 . . ? O4A C7A C8A 108.1(2) . . ? O4A C7A H7AA 110.1 . . ? C8A C7A H7AA 110.1 . . ? O4A C7A H7AB 110.1 . . ? C8A C7A H7AB 110.1 . . ? H7AA C7A H7AB 108.4 . . ? O5A C8A C7A 111.7(2) . . ? O5A C8A H8AA 109.3 . . ? C7A C8A H8AA 109.3 . . ? O5A C8A H8AB 109.3 . . ? C7A C8A H8AB 109.3 . . ? H8AA C8A H8AB 107.9 . . ? C12A C11A C16A 122.5(2) . . ? C12A C11A H11A 118.8 . . ? C16A C11A H11A 118.8 . . ? C11A C12A C13A 117.9(2) . . ? C11A C12A C21A 120.0(2) . . ? C13A C12A C21A 122.2(2) . . ? C14A C13A C12A 120.0(2) . . ? C14A C13A H13A 120.0 . . ? C12A C13A H13A 120.0 . . ? C15A C14A C13A 121.5(2) . . ? C15A C14A H14A 119.3 . . ? C13A C14A H14A 119.3 . . ? C14A C15A C16A 119.9(2) . . ? C14A C15A H15A 120.1 . . ? C16A C15A H15A 120.1 . . ? C11A C16A C15A 118.3(2) . . ? C11A C16A C31A 118.1(2) . . ? C15A C16A C31A 123.5(2) . . ? C22A C21A C26A 117.3(2) . . ? C22A C21A C12A 121.2(2) . . ? C26A C21A C12A 121.3(2) . . ? C23A C22A C21A 122.4(2) . . ? C23A C22A H22A 118.8 . . ? C21A C22A H22A 118.8 . . ? C24A C23A C22A 119.3(2) . . ? C24A C23A H23A 120.4 . . ? C22A C23A H23A 120.4 . . ? C23A C24A C25A 120.5(2) . . ? C23A C24A H24A 119.8 . . ? C25A C24A H24A 119.8 . . ? C26A C25A C24A 119.6(2) . . ? C26A C25A H25A 120.2 . . ? C24A C25A H25A 120.2 . . ? O1A C26A C25A 123.4(2) . . ? O1A C26A C21A 115.6(2) . . ? C25A C26A C21A 120.9(2) . . ? C32A C31A C36A 118.7(2) . . ? C32A C31A C16A 118.9(2) . . ? C36A C31A C16A 122.4(2) . . ? C33A C32A C31A 121.1(2) . . ? C33A C32A H32A 119.5 . . ? C31A C32A H32A 119.5 . . ? C34A C33A C32A 119.6(3) . . ? C34A C33A H33A 120.2 . . ? C32A C33A H33A 120.2 . . ? C33A C34A C35A 120.4(2) . . ? C33A C34A H34A 119.8 . . ? C35A C34A H34A 119.8 . . ? C36A C35A C34A 120.2(2) . . ? C36A C35A H35A 119.9 . . ? C34A C35A H35A 119.9 . . ? O5A C36A C35A 123.5(2) . . ? O5A C36A C31A 116.4(2) . . ? C35A C36A C31A 120.1(2) . . ? C26B O1B C1B 118.0(2) . . ? C2B O2B C3B 115.7(2) . . ? C4B O3B C5B 113.4(3) . . ? C7B O4B C6B 114.6(2) . . ? C36B O5B C8B 117.9(2) . . ? O1B C1B C2B 109.5(2) . . ? O1B C1B H1BA 109.8 . . ? C2B C1B H1BA 109.8 . . ? O1B C1B H1BB 109.8 . . ? C2B C1B H1BB 109.8 . . ? H1BA C1B H1BB 108.2 . . ? O2B C2B C1B 108.6(2) . . ? O2B C2B H2BA 110.0 . . ? C1B C2B H2BA 110.0 . . ? O2B C2B H2BB 110.0 . . ? C1B C2B H2BB 110.0 . . ? H2BA C2B H2BB 108.4 . . ? O2B C3B C4B 113.3(2) . . ? O2B C3B H3BA 108.9 . . ? C4B C3B H3BA 108.9 . . ? O2B C3B H3BB 108.9 . . ? C4B C3B H3BB 108.9 . . ? H3BA C3B H3BB 107.7 . . ? O3B C4B C3B 111.2(3) . . ? O3B C4B H4BA 109.4 . . ? C3B C4B H4BA 109.4 . . ? O3B C4B H4BB 109.4 . . ? C3B C4B H4BB 109.4 . . ? H4BA C4B H4BB 108.0 . . ? O3B C5B C6B 115.3(3) . . ? O3B C5B H5BA 108.5 . . ? C6B C5B H5BA 108.5 . . ? O3B C5B H5BB 108.5 . . ? C6B C5B H5BB 108.5 . . ? H5BA C5B H5BB 107.5 . . ? O4B C6B C5B 110.7(2) . . ? O4B C6B H6BA 109.5 . . ? C5B C6B H6BA 109.5 . . ? O4B C6B H6BB 109.5 . . ? C5B C6B H6BB 109.5 . . ? H6BA C6B H6BB 108.1 . . ? O4B C7B C8B 113.0(2) . . ? O4B C7B H7BA 109.0 . . ? C8B C7B H7BA 109.0 . . ? O4B C7B H7BB 109.0 . . ? C8B C7B H7BB 109.0 . . ? H7BA C7B H7BB 107.8 . . ? O5B C8B C7B 107.3(2) . . ? O5B C8B H8BA 110.3 . . ? C7B C8B H8BA 110.3 . . ? O5B C8B H8BB 110.3 . . ? C7B C8B H8BB 110.3 . . ? H8BA C8B H8BB 108.5 . . ? C16B C11B C12B 121.6(2) . . ? C16B C11B H11B 119.2 . . ? C12B C11B H11B 119.2 . . ? C13B C12B C11B 118.2(2) . . ? C13B C12B C21B 122.8(2) . . ? C11B C12B C21B 119.0(2) . . ? C14B C13B C12B 120.2(2) . . ? C14B C13B H13B 119.9 . . ? C12B C13B H13B 119.9 . . ? C13B C14B C15B 121.0(2) . . ? C13B C14B H14B 119.5 . . ? C15B C14B H14B 119.5 . . ? C14B C15B C16B 120.0(2) . . ? C14B C15B H15B 120.0 . . ? C16B C15B H15B 120.0 . . ? C11B C16B C15B 118.9(2) . . ? C11B C16B C31B 118.2(2) . . ? C15B C16B C31B 122.9(2) . . ? C22B C21B C26B 117.9(2) . . ? C22B C21B C12B 119.5(2) . . ? C26B C21B C12B 122.6(2) . . ? C23B C22B C21B 122.7(3) . . ? C23B C22B H22B 118.6 . . ? C21B C22B H22B 118.6 . . ? C22B C23B C24B 118.2(3) . . ? C22B C23B H23B 120.9 . . ? C24B C23B H23B 120.9 . . ? C25B C24B C23B 121.3(3) . . ? C25B C24B H24B 119.4 . . ? C23B C24B H24B 119.4 . . ? C24B C25B C26B 120.6(3) . . ? C24B C25B H25B 119.7 . . ? C26B C25B H25B 119.7 . . ? O1B C26B C25B 124.7(2) . . ? O1B C26B C21B 116.0(2) . . ? C25B C26B C21B 119.3(3) . . ? C32B C31B C36B 117.5(2) . . ? C32B C31B C16B 120.7(2) . . ? C36B C31B C16B 121.8(2) . . ? C33B C32B C31B 121.9(2) . . ? C33B C32B H32B 119.1 . . ? C31B C32B H32B 119.1 . . ? C34B C33B C32B 119.3(2) . . ? C34B C33B H33B 120.4 . . ? C32B C33B H33B 120.4 . . ? C35B C34B C33B 120.7(2) . . ? C35B C34B H34B 119.7 . . ? C33B C34B H34B 119.7 . . ? C34B C35B C36B 120.0(2) . . ? C34B C35B H35B 120.0 . . ? C36B C35B H35B 120.0 . . ? O5B C36B C35B 123.6(2) . . ? O5B C36B C31B 115.7(2) . . ? C35B C36B C31B 120.7(2) . . ? C26C O1C C1C 117.29(19) . . ? C3C O2C C2C 114.5(2) . . ? C5C O3C C4C 116.9(2) . . ? C6C O4C C7C 114.6(2) . . ? C36C O5C C8C 116.6(2) . . ? O1C C1C C2C 107.4(2) . . ? O1C C1C H1CA 110.2 . . ? C2C C1C H1CA 110.2 . . ? O1C C1C H1CB 110.2 . . ? C2C C1C H1CB 110.2 . . ? H1CA C1C H1CB 108.5 . . ? O2C C2C C1C 112.0(2) . . ? O2C C2C H2CA 109.2 . . ? C1C C2C H2CA 109.2 . . ? O2C C2C H2CB 109.2 . . ? C1C C2C H2CB 109.2 . . ? H2CA C2C H2CB 107.9 . . ? O2C C3C C4C 112.0(2) . . ? O2C C3C H3CA 109.2 . . ? C4C C3C H3CA 109.2 . . ? O2C C3C H3CB 109.2 . . ? C4C C3C H3CB 109.2 . . ? H3CA C3C H3CB 107.9 . . ? O3C C4C C3C 110.4(2) . . ? O3C C4C H4CA 109.6 . . ? C3C C4C H4CA 109.6 . . ? O3C C4C H4CB 109.6 . . ? C3C C4C H4CB 109.6 . . ? H4CA C4C H4CB 108.1 . . ? O3C C5C C6C 115.2(2) . . ? O3C C5C H5CA 108.5 . . ? C6C C5C H5CA 108.5 . . ? O3C C5C H5CB 108.5 . . ? C6C C5C H5CB 108.5 . . ? H5CA C5C H5CB 107.5 . . ? O4C C6C C5C 110.4(2) . . ? O4C C6C H6CA 109.6 . . ? C5C C6C H6CA 109.6 . . ? O4C C6C H6CB 109.6 . . ? C5C C6C H6CB 109.6 . . ? H6CA C6C H6CB 108.1 . . ? O4C C7C C8C 109.4(2) . . ? O4C C7C H7CA 109.8 . . ? C8C C7C H7CA 109.8 . . ? O4C C7C H7CB 109.8 . . ? C8C C7C H7CB 109.8 . . ? H7CA C7C H7CB 108.3 . . ? O5C C8C C7C 108.0(2) . . ? O5C C8C H8CA 110.1 . . ? C7C C8C H8CA 110.1 . . ? O5C C8C H8CB 110.1 . . ? C7C C8C H8CB 110.1 . . ? H8CA C8C H8CB 108.4 . . ? C16C C11C C12C 123.0(2) . . ? C16C C11C H11C 118.5 . . ? C12C C11C H11C 118.5 . . ? C11C C12C C13C 118.2(2) . . ? C11C C12C C21C 118.8(2) . . ? C13C C12C C21C 123.0(2) . . ? C14C C13C C12C 119.5(3) . . ? C14C C13C H13C 120.3 . . ? C12C C13C H13C 120.3 . . ? C13C C14C C15C 121.4(2) . . ? C13C C14C H14C 119.3 . . ? C15C C14C H14C 119.3 . . ? C14C C15C C16C 120.1(2) . . ? C14C C15C H15C 120.0 . . ? C16C C15C H15C 120.0 . . ? C11C C16C C15C 117.8(2) . . ? C11C C16C C31C 118.9(2) . . ? C15C C16C C31C 123.2(2) . . ? C22C C21C C26C 117.5(2) . . ? C22C C21C C12C 119.7(2) . . ? C26C C21C C12C 122.7(2) . . ? C23C C22C C21C 122.4(2) . . ? C23C C22C H22C 118.8 . . ? C21C C22C H22C 118.8 . . ? C24C C23C C22C 119.1(2) . . ? C24C C23C H23C 120.4 . . ? C22C C23C H23C 120.4 . . ? C23C C24C C25C 120.4(2) . . ? C23C C24C H24C 119.8 . . ? C25C C24C H24C 119.8 . . ? C24C C25C C26C 120.1(2) . . ? C24C C25C H25C 120.0 . . ? C26C C25C H25C 120.0 . . ? O1C C26C C25C 123.4(2) . . ? O1C C26C C21C 116.1(2) . . ? C25C C26C C21C 120.5(2) . . ? C32C C31C C36C 117.2(2) . . ? C32C C31C C16C 119.1(2) . . ? C36C C31C C16C 123.5(2) . . ? C31C C32C C33C 122.3(2) . . ? C31C C32C H32C 118.9 . . ? C33C C32C H32C 118.9 . . ? C34C C33C C32C 119.3(3) . . ? C34C C33C H33C 120.4 . . ? C32C C33C H33C 120.4 . . ? C33C C34C C35C 119.7(2) . . ? C33C C34C H34C 120.2 . . ? C35C C34C H34C 120.2 . . ? C34C C35C C36C 121.5(2) . . ? C34C C35C H35C 119.2 . . ? C36C C35C H35C 119.2 . . ? O5C C36C C35C 124.3(2) . . ? O5C C36C C31C 115.6(2) . . ? C35C C36C C31C 120.0(3) . . ? C26D O1D C1D 118.15(19) . . ? C2D O2D C3D 114.2(2) . . ? C5D O3D C4D 113.1(2) . . ? C6D O4D C7D 115.00(19) . . ? C36D O5D C8D 117.75(19) . . ? O1D C1D C2D 112.3(2) . . ? O1D C1D H1DA 109.1 . . ? C2D C1D H1DA 109.1 . . ? O1D C1D H1DB 109.1 . . ? C2D C1D H1DB 109.1 . . ? H1DA C1D H1DB 107.9 . . ? O2D C2D C1D 108.4(2) . . ? O2D C2D H2DA 110.0 . . ? C1D C2D H2DA 110.0 . . ? O2D C2D H2DB 110.0 . . ? C1D C2D H2DB 110.0 . . ? H2DA C2D H2DB 108.4 . . ? O2D C3D C4D 108.8(2) . . ? O2D C3D H3DA 109.9 . . ? C4D C3D H3DA 109.9 . . ? O2D C3D H3DB 109.9 . . ? C4D C3D H3DB 109.9 . . ? H3DA C3D H3DB 108.3 . . ? O3D C4D C3D 112.2(2) . . ? O3D C4D H4DA 109.2 . . ? C3D C4D H4DA 109.2 . . ? O3D C4D H4DB 109.2 . . ? C3D C4D H4DB 109.2 . . ? H4DA C4D H4DB 107.9 . . ? O3D C5D C6D 108.9(2) . . ? O3D C5D H5DA 109.9 . . ? C6D C5D H5DA 109.9 . . ? O3D C5D H5DB 109.9 . . ? C6D C5D H5DB 109.9 . . ? H5DA C5D H5DB 108.3 . . ? O4D C6D C5D 109.8(2) . . ? O4D C6D H6DA 109.7 . . ? C5D C6D H6DA 109.7 . . ? O4D C6D H6DB 109.7 . . ? C5D C6D H6DB 109.7 . . ? H6DA C6D H6DB 108.2 . . ? O4D C7D C8D 115.7(2) . . ? O4D C7D H7DA 108.4 . . ? C8D C7D H7DA 108.4 . . ? O4D C7D H7DB 108.4 . . ? C8D C7D H7DB 108.4 . . ? H7DA C7D H7DB 107.4 . . ? O5D C8D C7D 108.1(2) . . ? O5D C8D H8DA 110.1 . . ? C7D C8D H8DA 110.1 . . ? O5D C8D H8DB 110.1 . . ? C7D C8D H8DB 110.1 . . ? H8DA C8D H8DB 108.4 . . ? C16D C11D C12D 122.7(2) . . ? C16D C11D H11D 118.7 . . ? C12D C11D H11D 118.7 . . ? C13D C12D C11D 117.8(2) . . ? C13D C12D C21D 124.6(2) . . ? C11D C12D C21D 117.6(2) . . ? C12D C13D C14D 120.4(2) . . ? C12D C13D H13D 119.8 . . ? C14D C13D H13D 119.8 . . ? C13D C14D C15D 120.9(2) . . ? C13D C14D H14D 119.5 . . ? C15D C14D H14D 119.5 . . ? C14D C15D C16D 119.9(2) . . ? C14D C15D H15D 120.1 . . ? C16D C15D H15D 120.1 . . ? C11D C16D C15D 118.2(2) . . ? C11D C16D C31D 118.6(2) . . ? C15D C16D C31D 123.2(2) . . ? C22D C21D C26D 116.9(2) . . ? C22D C21D C12D 120.2(2) . . ? C26D C21D C12D 122.5(2) . . ? C23D C22D C21D 122.9(2) . . ? C23D C22D H22D 118.6 . . ? C21D C22D H22D 118.6 . . ? C22D C23D C24D 119.1(2) . . ? C22D C23D H23D 120.4 . . ? C24D C23D H23D 120.4 . . ? C25D C24D C23D 119.6(2) . . ? C25D C24D H24D 120.2 . . ? C23D C24D H24D 120.2 . . ? C24D C25D C26D 121.6(2) . . ? C24D C25D H25D 119.2 . . ? C26D C25D H25D 119.2 . . ? O1D C26D C25D 124.7(2) . . ? O1D C26D C21D 115.5(2) . . ? C25D C26D C21D 119.8(2) . . ? C32D C31D C36D 118.0(2) . . ? C32D C31D C16D 120.5(2) . . ? C36D C31D C16D 121.3(2) . . ? C33D C32D C31D 121.8(2) . . ? C33D C32D H32D 119.1 . . ? C31D C32D H32D 119.1 . . ? C32D C33D C34D 118.9(2) . . ? C32D C33D H33D 120.5 . . ? C34D C33D H33D 120.5 . . ? C35D C34D C33D 121.0(2) . . ? C35D C34D H34D 119.5 . . ? C33D C34D H34D 119.5 . . ? C34D C35D C36D 119.9(2) . . ? C34D C35D H35D 120.0 . . ? C36D C35D H35D 120.0 . . ? O5D C36D C35D 123.8(2) . . ? O5D C36D C31D 116.0(2) . . ? C35D C36D C31D 120.3(2) . . ? 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 C26A O1A C1A C2A -172.46(19) . . . . ? C3A O2A C2A C1A -77.3(3) . . . . ? O1A C1A C2A O2A 70.1(3) . . . . ? C2A O2A C3A C4A -153.1(2) . . . . ? C5A O3A C4A C3A 174.8(2) . . . . ? O2A C3A C4A O3A -65.1(3) . . . . ? C4A O3A C5A C6A 95.3(3) . . . . ? C7A O4A C6A C5A 173.4(2) . . . . ? O3A C5A C6A O4A -66.6(3) . . . . ? C6A O4A C7A C8A -171.1(2) . . . . ? C36A O5A C8A C7A 82.3(3) . . . . ? O4A C7A C8A O5A 71.6(3) . . . . ? C16A C11A C12A C13A -1.0(4) . . . . ? C16A C11A C12A C21A 177.2(2) . . . . ? C11A C12A C13A C14A 0.8(4) . . . . ? C21A C12A C13A C14A -177.3(2) . . . . ? C12A C13A C14A C15A 0.0(4) . . . . ? C13A C14A C15A C16A -0.8(4) . . . . ? C12A C11A C16A C15A 0.2(4) . . . . ? C12A C11A C16A C31A -178.3(2) . . . . ? C14A C15A C16A C11A 0.7(4) . . . . ? C14A C15A C16A C31A 179.2(2) . . . . ? C11A C12A C21A C22A 48.6(3) . . . . ? C13A C12A C21A C22A -133.3(3) . . . . ? C11A C12A C21A C26A -126.1(3) . . . . ? C13A C12A C21A C26A 52.0(3) . . . . ? C26A C21A C22A C23A -1.4(4) . . . . ? C12A C21A C22A C23A -176.3(2) . . . . ? C21A C22A C23A C24A 0.4(4) . . . . ? C22A C23A C24A C25A 0.5(4) . . . . ? C23A C24A C25A C26A -0.5(4) . . . . ? C1A O1A C26A C25A -10.3(3) . . . . ? C1A O1A C26A C21A 169.1(2) . . . . ? C24A C25A C26A O1A 178.9(2) . . . . ? C24A C25A C26A C21A -0.5(4) . . . . ? C22A C21A C26A O1A -178.0(2) . . . . ? C12A C21A C26A O1A -3.1(3) . . . . ? C22A C21A C26A C25A 1.4(4) . . . . ? C12A C21A C26A C25A 176.3(2) . . . . ? C11A C16A C31A C32A -40.7(3) . . . . ? C15A C16A C31A C32A 140.8(3) . . . . ? C11A C16A C31A C36A 135.6(3) . . . . ? C15A C16A C31A C36A -42.9(4) . . . . ? C36A C31A C32A C33A -2.0(4) . . . . ? C16A C31A C32A C33A 174.5(2) . . . . ? C31A C32A C33A C34A 0.0(4) . . . . ? C32A C33A C34A C35A 1.6(4) . . . . ? C33A C34A C35A C36A -1.2(4) . . . . ? C8A O5A C36A C35A 0.7(3) . . . . ? C8A O5A C36A C31A -178.6(2) . . . . ? C34A C35A C36A O5A 180.0(2) . . . . ? C34A C35A C36A C31A -0.7(4) . . . . ? C32A C31A C36A O5A -178.4(2) . . . . ? C16A C31A C36A O5A 5.3(3) . . . . ? C32A C31A C36A C35A 2.3(3) . . . . ? C16A C31A C36A C35A -174.1(2) . . . . ? C26B O1B C1B C2B -160.5(2) . . . . ? C3B O2B C2B C1B -177.9(2) . . . . ? O1B C1B C2B O2B 76.4(3) . . . . ? C2B O2B C3B C4B 88.7(3) . . . . ? C5B O3B C4B C3B -116.4(3) . . . . ? O2B C3B C4B O3B 63.7(4) . . . . ? C4B O3B C5B C6B -80.8(3) . . . . ? C7B O4B C6B C5B -149.7(2) . . . . ? O3B C5B C6B O4B -64.7(4) . . . . ? C6B O4B C7B C8B 94.4(3) . . . . ? C36B O5B C8B C7B 171.5(2) . . . . ? O4B C7B C8B O5B -62.4(3) . . . . ? C16B C11B C12B C13B -0.4(4) . . . . ? C16B C11B C12B C21B -178.2(2) . . . . ? C11B C12B C13B C14B -1.9(4) . . . . ? C21B C12B C13B C14B 175.8(2) . . . . ? C12B C13B C14B C15B 2.7(4) . . . . ? C13B C14B C15B C16B -1.2(4) . . . . ? C12B C11B C16B C15B 1.9(4) . . . . ? C12B C11B C16B C31B -179.2(2) . . . . ? C14B C15B C16B C11B -1.1(4) . . . . ? C14B C15B C16B C31B -179.9(2) . . . . ? C13B C12B C21B C22B -133.3(3) . . . . ? C11B C12B C21B C22B 44.3(3) . . . . ? C13B C12B C21B C26B 48.9(4) . . . . ? C11B C12B C21B C26B -133.5(3) . . . . ? C26B C21B C22B C23B 0.9(4) . . . . ? C12B C21B C22B C23B -177.1(2) . . . . ? C21B C22B C23B C24B -1.1(4) . . . . ? C22B C23B C24B C25B 0.3(4) . . . . ? C23B C24B C25B C26B 0.6(4) . . . . ? C1B O1B C26B C25B -1.3(4) . . . . ? C1B O1B C26B C21B 176.0(2) . . . . ? C24B C25B C26B O1B 176.4(2) . . . . ? C24B C25B C26B C21B -0.8(4) . . . . ? C22B C21B C26B O1B -177.3(2) . . . . ? C12B C21B C26B O1B 0.5(3) . . . . ? C22B C21B C26B C25B 0.1(4) . . . . ? C12B C21B C26B C25B 177.9(2) . . . . ? C11B C16B C31B C32B -46.7(3) . . . . ? C15B C16B C31B C32B 132.1(3) . . . . ? C11B C16B C31B C36B 130.2(3) . . . . ? C15B C16B C31B C36B -50.9(3) . . . . ? C36B C31B C32B C33B 0.3(4) . . . . ? C16B C31B C32B C33B 177.4(2) . . . . ? C31B C32B C33B C34B -0.5(4) . . . . ? C32B C33B C34B C35B 0.6(4) . . . . ? C33B C34B C35B C36B -0.5(4) . . . . ? C8B O5B C36B C35B 7.3(3) . . . . ? C8B O5B C36B C31B -171.9(2) . . . . ? C34B C35B C36B O5B -178.8(2) . . . . ? C34B C35B C36B C31B 0.3(4) . . . . ? C32B C31B C36B O5B 179.0(2) . . . . ? C16B C31B C36B O5B 1.9(3) . . . . ? C32B C31B C36B C35B -0.2(4) . . . . ? C16B C31B C36B C35B -177.3(2) . . . . ? C26C O1C C1C C2C -171.8(2) . . . . ? C3C O2C C2C C1C -99.3(3) . . . . ? O1C C1C C2C O2C 64.7(3) . . . . ? C2C O2C C3C C4C 167.2(2) . . . . ? C5C O3C C4C C3C -172.5(2) . . . . ? O2C C3C C4C O3C 63.1(3) . . . . ? C4C O3C C5C C6C -68.9(3) . . . . ? C7C O4C C6C C5C -162.6(2) . . . . ? O3C C5C C6C O4C 83.5(3) . . . . ? C6C O4C C7C C8C -168.2(2) . . . . ? C36C O5C C8C C7C 164.8(2) . . . . ? O4C C7C C8C O5C -66.8(3) . . . . ? C16C C11C C12C C13C 0.4(4) . . . . ? C16C C11C C12C C21C 179.8(2) . . . . ? C11C C12C C13C C14C -0.5(4) . . . . ? C21C C12C C13C C14C -179.9(2) . . . . ? C12C C13C C14C C15C 0.7(4) . . . . ? C13C C14C C15C C16C -0.8(4) . . . . ? C12C C11C C16C C15C -0.4(4) . . . . ? C12C C11C C16C C31C 177.9(2) . . . . ? C14C C15C C16C C11C 0.6(4) . . . . ? C14C C15C C16C C31C -177.7(2) . . . . ? C11C C12C C21C C22C 46.8(3) . . . . ? C13C C12C C21C C22C -133.8(3) . . . . ? C11C C12C C21C C26C -129.3(3) . . . . ? C13C C12C C21C C26C 50.1(4) . . . . ? C26C C21C C22C C23C 0.3(4) . . . . ? C12C C21C C22C C23C -176.0(2) . . . . ? C21C C22C C23C C24C 0.5(4) . . . . ? C22C C23C C24C C25C -0.6(4) . . . . ? C23C C24C C25C C26C 0.0(4) . . . . ? C1C O1C C26C C25C -9.8(3) . . . . ? C1C O1C C26C C21C 168.5(2) . . . . ? C24C C25C C26C O1C 179.0(2) . . . . ? C24C C25C C26C C21C 0.8(4) . . . . ? C22C C21C C26C O1C -179.2(2) . . . . ? C12C C21C C26C O1C -3.1(3) . . . . ? C22C C21C C26C C25C -0.9(4) . . . . ? C12C C21C C26C C25C 175.3(2) . . . . ? C11C C16C C31C C32C -46.6(3) . . . . ? C15C C16C C31C C32C 131.7(3) . . . . ? C11C C16C C31C C36C 130.1(3) . . . . ? C15C C16C C31C C36C -51.6(4) . . . . ? C36C C31C C32C C33C -1.2(4) . . . . ? C16C C31C C32C C33C 175.7(2) . . . . ? C31C C32C C33C C34C 0.3(4) . . . . ? C32C C33C C34C C35C 0.5(4) . . . . ? C33C C34C C35C C36C -0.2(4) . . . . ? C8C O5C C36C C35C 2.2(3) . . . . ? C8C O5C C36C C31C -175.5(2) . . . . ? C34C C35C C36C O5C -178.4(2) . . . . ? C34C C35C C36C C31C -0.8(4) . . . . ? C32C C31C C36C O5C 179.2(2) . . . . ? C16C C31C C36C O5C 2.5(3) . . . . ? C32C C31C C36C C35C 1.4(4) . . . . ? C16C C31C C36C C35C -175.3(2) . . . . ? C26D O1D C1D C2D -82.1(3) . . . . ? C3D O2D C2D C1D 172.9(2) . . . . ? O1D C1D C2D O2D -69.8(3) . . . . ? C2D O2D C3D C4D -176.0(2) . . . . ? C5D O3D C4D C3D -96.0(3) . . . . ? O2D C3D C4D O3D 68.5(3) . . . . ? C4D O3D C5D C6D -175.0(2) . . . . ? C7D O4D C6D C5D 160.5(2) . . . . ? O3D C5D C6D O4D 66.6(3) . . . . ? C6D O4D C7D C8D 68.6(3) . . . . ? C36D O5D C8D C7D 177.1(2) . . . . ? O4D C7D C8D O5D -73.9(3) . . . . ? C16D C11D C12D C13D -1.7(4) . . . . ? C16D C11D C12D C21D 175.8(2) . . . . ? C11D C12D C13D C14D -0.6(4) . . . . ? C21D C12D C13D C14D -177.9(2) . . . . ? C12D C13D C14D C15D 2.7(4) . . . . ? C13D C14D C15D C16D -2.4(4) . . . . ? C12D C11D C16D C15D 1.9(4) . . . . ? C12D C11D C16D C31D -176.9(2) . . . . ? C14D C15D C16D C11D 0.2(4) . . . . ? C14D C15D C16D C31D 179.0(2) . . . . ? C13D C12D C21D C22D -142.2(2) . . . . ? C11D C12D C21D C22D 40.5(3) . . . . ? C13D C12D C21D C26D 44.9(3) . . . . ? C11D C12D C21D C26D -132.4(2) . . . . ? C26D C21D C22D C23D 3.0(3) . . . . ? C12D C21D C22D C23D -170.3(2) . . . . ? C21D C22D C23D C24D -0.3(4) . . . . ? C22D C23D C24D C25D -1.2(3) . . . . ? C23D C24D C25D C26D 0.1(4) . . . . ? C1D O1D C26D C25D 1.1(3) . . . . ? C1D O1D C26D C21D 179.42(19) . . . . ? C24D C25D C26D O1D -179.1(2) . . . . ? C24D C25D C26D C21D 2.7(4) . . . . ? C22D C21D C26D O1D 177.6(2) . . . . ? C12D C21D C26D O1D -9.3(3) . . . . ? C22D C21D C26D C25D -4.0(3) . . . . ? C12D C21D C26D C25D 169.0(2) . . . . ? C11D C16D C31D C32D -49.2(3) . . . . ? C15D C16D C31D C32D 132.0(3) . . . . ? C11D C16D C31D C36D 126.8(3) . . . . ? C15D C16D C31D C36D -52.0(3) . . . . ? C36D C31D C32D C33D 1.2(4) . . . . ? C16D C31D C32D C33D 177.3(2) . . . . ? C31D C32D C33D C34D -1.6(4) . . . . ? C32D C33D C34D C35D 0.7(4) . . . . ? C33D C34D C35D C36D 0.5(4) . . . . ? C8D O5D C36D C35D 14.3(3) . . . . ? C8D O5D C36D C31D -164.9(2) . . . . ? C34D C35D C36D O5D 179.9(2) . . . . ? C34D C35D C36D C31D -0.9(4) . . . . ? C32D C31D C36D O5D 179.3(2) . . . . ? C16D C31D C36D O5D 3.2(3) . . . . ? C32D C31D C36D C35D 0.1(3) . . . . ? C16D C31D C36D C35D -176.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 66.51 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 0.650 _refine_diff_density_min -0.286 _refine_diff_density_rms 0.054 # Attachment 'raj4d.cif' data_raj4d _database_code_depnum_ccdc_archive 'CCDC 738415' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 O5' _chemical_formula_weight 420.48 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2824(2) _cell_length_b 10.4418(2) _cell_length_c 11.6456(2) _cell_angle_alpha 90.9020(10) _cell_angle_beta 98.7730(10) _cell_angle_gamma 102.9340(10) _cell_volume 1085.78(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6621 _cell_measurement_theta_min 4 _cell_measurement_theta_max 61 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 0.714 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7166 _exptl_absorpt_correction_T_max 0.9652 _exptl_absorpt_process_details ; SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8959 _diffrn_reflns_av_R_equivalents 0.0164 _diffrn_reflns_av_sigmaI/netI 0.0139 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.85 _diffrn_reflns_theta_max 61.22 _reflns_number_total 3184 _reflns_number_gt 3004 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XS/SHELXTL v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.3444P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0038(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3184 _refine_ls_number_parameters 393 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0281 _refine_ls_R_factor_gt 0.0268 _refine_ls_wR_factor_ref 0.0684 _refine_ls_wR_factor_gt 0.0676 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.992 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.01934(8) 0.78440(8) 0.08137(7) 0.0249(2) Uani 1 1 d . . . O2 O 0.28622(9) 0.65977(8) 0.11800(7) 0.0308(2) Uani 1 1 d . . . O3 O 0.31877(10) 0.53004(10) 0.35696(8) 0.0408(3) Uani 1 1 d . . . O4 O 0.42334(11) 0.81016(10) 0.41318(7) 0.0390(3) Uani 1 1 d . . . O5 O 0.12334(8) 0.87117(7) 0.38322(6) 0.02144(19) Uani 1 1 d . . . C1 C 0.14756(13) 0.81534(13) 0.02355(10) 0.0247(3) Uani 1 1 d . . . C2 C 0.27970(13) 0.79362(12) 0.10692(11) 0.0273(3) Uani 1 1 d . . . C3 C 0.17418(14) 0.58371(14) 0.17834(13) 0.0338(3) Uani 1 1 d . . . C4 C 0.23660(15) 0.48221(13) 0.24639(13) 0.0354(3) Uani 1 1 d . . . C5 C 0.46826(14) 0.60267(13) 0.35680(12) 0.0306(3) Uani 1 1 d . . . C6 C 0.50448(17) 0.71213(14) 0.44859(12) 0.0360(3) Uani 1 1 d . . . C7 C 0.35037(13) 0.85110(12) 0.49948(10) 0.0219(3) Uani 1 1 d . . . C8 C 0.25941(12) 0.94532(11) 0.45089(10) 0.0198(3) Uani 1 1 d . . . C11 C -0.21466(11) 0.64155(11) 0.17668(9) 0.0183(2) Uani 1 1 d . . . C12 C -0.24921(12) 0.50459(11) 0.17362(10) 0.0212(3) Uani 1 1 d . . . C13 C -0.22477(12) 0.43743(12) 0.27402(10) 0.0234(3) Uani 1 1 d . . . C14 C -0.16288(12) 0.50663(11) 0.37923(10) 0.0226(3) Uani 1 1 d . . . C15 C -0.12754(12) 0.64288(11) 0.38326(10) 0.0200(3) Uani 1 1 d . . . C16 C -0.15363(11) 0.71263(11) 0.28362(9) 0.0176(2) Uani 1 1 d . . . C21 C -0.24055(12) 0.70954(11) 0.06599(9) 0.0189(2) Uani 1 1 d . . . C22 C -0.38436(13) 0.70179(11) 0.00674(10) 0.0223(3) Uani 1 1 d . . . C23 C -0.40762(14) 0.76669(12) -0.09561(10) 0.0262(3) Uani 1 1 d . . . C24 C -0.28630(14) 0.83847(12) -0.13989(10) 0.0267(3) Uani 1 1 d . . . C25 C -0.14132(14) 0.84587(12) -0.08379(10) 0.0244(3) Uani 1 1 d . . . C26 C -0.11862(12) 0.78168(11) 0.01869(9) 0.0204(3) Uani 1 1 d . . . C31 C -0.12432(12) 0.85909(11) 0.29222(9) 0.0179(2) Uani 1 1 d . . . C32 C -0.23692(13) 0.92300(11) 0.24981(9) 0.0198(3) Uani 1 1 d . . . C33 C -0.21416(13) 1.05913(11) 0.25767(10) 0.0211(3) Uani 1 1 d . . . C34 C -0.07696(13) 1.13402(12) 0.31083(10) 0.0218(3) Uani 1 1 d . . . C35 C 0.03752(13) 1.07354(11) 0.35495(9) 0.0200(3) Uani 1 1 d . . . C36 C 0.01507(12) 0.93727(11) 0.34498(9) 0.0176(2) Uani 1 1 d . . . H1A H 0.1661(14) 0.9080(14) 0.0016(11) 0.027(3) Uiso 1 1 d . . . H1B H 0.1290(13) 0.7569(12) -0.0476(11) 0.020(3) Uiso 1 1 d . . . H2A H 0.3729(15) 0.8366(12) 0.0777(11) 0.027(3) Uiso 1 1 d . . . H2B H 0.2796(14) 0.8359(13) 0.1835(12) 0.026(3) Uiso 1 1 d . . . H3A H 0.0861(18) 0.5397(15) 0.1192(13) 0.045(4) Uiso 1 1 d . . . H3B H 0.1413(17) 0.6433(15) 0.2348(13) 0.044(4) Uiso 1 1 d . . . H4A H 0.3014(17) 0.4413(14) 0.1998(13) 0.041(4) Uiso 1 1 d . . . H4B H 0.1494(18) 0.4112(15) 0.2632(13) 0.044(4) Uiso 1 1 d . . . H5A H 0.5396(16) 0.5437(14) 0.3753(12) 0.033(3) Uiso 1 1 d . . . H5B H 0.4797(14) 0.6411(12) 0.2802(12) 0.024(3) Uiso 1 1 d . . . H6A H 0.4793(16) 0.6765(14) 0.5235(13) 0.037(4) Uiso 1 1 d . . . H6B H 0.6170(19) 0.7532(15) 0.4606(13) 0.045(4) Uiso 1 1 d . . . H7A H 0.4248(14) 0.8957(12) 0.5667(11) 0.023(3) Uiso 1 1 d . . . H7B H 0.2842(15) 0.7740(13) 0.5280(11) 0.028(3) Uiso 1 1 d . . . H8A H 0.2368(13) 0.9960(12) 0.5144(11) 0.018(3) Uiso 1 1 d . . . H8B H 0.3160(13) 1.0077(12) 0.4015(10) 0.018(3) Uiso 1 1 d . . . H12 H -0.2894(14) 0.4559(12) 0.0999(11) 0.022(3) Uiso 1 1 d . . . H13 H -0.2510(14) 0.3416(14) 0.2699(11) 0.027(3) Uiso 1 1 d . . . H14 H -0.1464(14) 0.4601(13) 0.4510(11) 0.025(3) Uiso 1 1 d . . . H15 H -0.0862(14) 0.6924(12) 0.4557(11) 0.022(3) Uiso 1 1 d . . . H22 H -0.4694(15) 0.6520(12) 0.0382(11) 0.024(3) Uiso 1 1 d . . . H23 H -0.5105(15) 0.7615(12) -0.1365(11) 0.028(3) Uiso 1 1 d . . . H24 H -0.3015(14) 0.8845(13) -0.2122(12) 0.030(3) Uiso 1 1 d . . . H25 H -0.0573(15) 0.8952(13) -0.1153(11) 0.025(3) Uiso 1 1 d . . . H33 H -0.2946(15) 1.1021(12) 0.2259(11) 0.025(3) Uiso 1 1 d . . . H32 H -0.3339(15) 0.8696(12) 0.2159(11) 0.022(3) Uiso 1 1 d . . . H34 H -0.0577(14) 1.2295(14) 0.3185(11) 0.024(3) Uiso 1 1 d . . . H35 H 0.1346(14) 1.1272(12) 0.3909(10) 0.019(3) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0176(4) 0.0361(5) 0.0213(4) 0.0033(3) 0.0052(3) 0.0053(3) O2 0.0269(5) 0.0346(5) 0.0357(5) 0.0077(4) 0.0127(4) 0.0115(4) O3 0.0262(5) 0.0602(7) 0.0358(5) 0.0127(4) 0.0089(4) 0.0057(4) O4 0.0548(6) 0.0495(6) 0.0278(5) 0.0097(4) 0.0145(4) 0.0381(5) O5 0.0188(4) 0.0181(4) 0.0262(4) -0.0023(3) -0.0011(3) 0.0050(3) C1 0.0232(6) 0.0265(7) 0.0254(7) 0.0021(5) 0.0103(5) 0.0039(5) C2 0.0211(6) 0.0304(7) 0.0309(7) 0.0006(5) 0.0087(5) 0.0044(5) C3 0.0241(7) 0.0386(8) 0.0387(8) 0.0070(6) 0.0078(6) 0.0046(6) C4 0.0291(7) 0.0278(7) 0.0482(8) 0.0035(6) 0.0091(6) 0.0022(6) C5 0.0234(6) 0.0356(8) 0.0356(8) 0.0019(6) 0.0076(5) 0.0110(6) C6 0.0423(9) 0.0403(8) 0.0321(8) 0.0015(6) 0.0014(6) 0.0266(7) C7 0.0189(6) 0.0240(7) 0.0220(6) 0.0014(5) 0.0038(5) 0.0029(5) C8 0.0174(6) 0.0202(6) 0.0202(6) -0.0010(5) 0.0034(5) 0.0004(5) C11 0.0136(5) 0.0212(6) 0.0213(6) 0.0000(4) 0.0043(4) 0.0056(4) C12 0.0185(6) 0.0205(7) 0.0239(6) -0.0039(5) 0.0012(5) 0.0047(4) C13 0.0208(6) 0.0160(7) 0.0330(7) 0.0012(5) 0.0016(5) 0.0048(5) C14 0.0192(6) 0.0227(7) 0.0257(6) 0.0054(5) 0.0020(5) 0.0054(5) C15 0.0174(6) 0.0223(6) 0.0197(6) -0.0010(5) 0.0016(4) 0.0045(4) C16 0.0137(5) 0.0189(6) 0.0217(6) 0.0009(4) 0.0052(4) 0.0050(4) C21 0.0222(6) 0.0163(6) 0.0187(6) -0.0032(4) 0.0033(4) 0.0058(4) C22 0.0215(6) 0.0223(6) 0.0228(6) -0.0012(5) 0.0036(5) 0.0045(5) C23 0.0252(7) 0.0295(7) 0.0234(6) -0.0010(5) -0.0014(5) 0.0092(5) C24 0.0338(7) 0.0279(7) 0.0195(6) 0.0025(5) 0.0027(5) 0.0102(5) C25 0.0276(6) 0.0245(7) 0.0217(6) 0.0013(5) 0.0073(5) 0.0046(5) C26 0.0209(6) 0.0209(6) 0.0196(6) -0.0042(4) 0.0026(5) 0.0056(5) C31 0.0208(6) 0.0195(6) 0.0145(5) 0.0004(4) 0.0056(4) 0.0050(4) C32 0.0205(6) 0.0227(7) 0.0167(5) -0.0008(4) 0.0038(4) 0.0055(5) C33 0.0245(6) 0.0224(7) 0.0197(6) 0.0029(5) 0.0060(5) 0.0104(5) C34 0.0289(6) 0.0170(7) 0.0218(6) 0.0020(4) 0.0092(5) 0.0066(5) C35 0.0211(6) 0.0200(6) 0.0189(6) 0.0002(4) 0.0059(5) 0.0027(5) C36 0.0202(6) 0.0195(6) 0.0156(5) 0.0013(4) 0.0057(4) 0.0074(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C26 1.3680(14) . ? O1 C1 1.4330(14) . ? O2 C2 1.4194(15) . ? O2 C3 1.4412(15) . ? O3 C4 1.4139(17) . ? O3 C5 1.4249(16) . ? O4 C7 1.4054(14) . ? O4 C6 1.4313(15) . ? O5 C36 1.3669(13) . ? O5 C8 1.4336(13) . ? C1 C2 1.5055(17) . ? C1 H1A 0.989(14) . ? C1 H1B 0.991(13) . ? C2 H2A 0.993(14) . ? C2 H2B 0.989(14) . ? C3 C4 1.4994(19) . ? C3 H3A 1.003(16) . ? C3 H3B 1.023(16) . ? C4 H4A 1.023(16) . ? C4 H4B 1.013(16) . ? C5 C6 1.4974(19) . ? C5 H5A 1.004(14) . ? C5 H5B 0.995(13) . ? C6 H6A 0.994(15) . ? C6 H6B 1.023(16) . ? C7 C8 1.4983(16) . ? C7 H7A 0.993(13) . ? C7 H7B 0.992(14) . ? C8 H8A 0.977(13) . ? C8 H8B 0.991(13) . ? C11 C12 1.3924(16) . ? C11 C16 1.4107(15) . ? C11 C21 1.4947(15) . ? C12 C13 1.3880(17) . ? C12 H12 0.969(13) . ? C13 C14 1.3874(17) . ? C13 H13 0.974(14) . ? C14 C15 1.3850(17) . ? C14 H14 0.983(13) . ? C15 C16 1.3982(16) . ? C15 H15 0.962(13) . ? C16 C31 1.4911(16) . ? C21 C22 1.3905(16) . ? C21 C26 1.4049(16) . ? C22 C23 1.3924(17) . ? C22 H22 0.969(13) . ? C23 C24 1.3810(18) . ? C23 H23 0.990(14) . ? C24 C25 1.3883(18) . ? C24 H24 0.983(14) . ? C25 C26 1.3892(17) . ? C25 H25 0.960(14) . ? C31 C32 1.3953(16) . ? C31 C36 1.4097(16) . ? C32 C33 1.3888(17) . ? C32 H32 0.968(13) . ? C33 C34 1.3839(17) . ? C33 H33 0.984(13) . ? C34 C35 1.3915(17) . ? C34 H34 0.973(14) . ? C35 C36 1.3914(16) . ? C35 H35 0.976(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C26 O1 C1 118.56(9) . . ? C2 O2 C3 114.68(9) . . ? C4 O3 C5 115.35(10) . . ? C7 O4 C6 114.06(9) . . ? C36 O5 C8 117.45(9) . . ? O1 C1 C2 107.45(9) . . ? O1 C1 H1A 110.5(8) . . ? C2 C1 H1A 109.9(7) . . ? O1 C1 H1B 108.9(7) . . ? C2 C1 H1B 110.9(7) . . ? H1A C1 H1B 109.2(10) . . ? O2 C2 C1 114.67(10) . . ? O2 C2 H2A 105.5(7) . . ? C1 C2 H2A 108.6(7) . . ? O2 C2 H2B 110.7(7) . . ? C1 C2 H2B 108.6(7) . . ? H2A C2 H2B 108.6(10) . . ? O2 C3 C4 109.96(10) . . ? O2 C3 H3A 108.3(9) . . ? C4 C3 H3A 110.0(9) . . ? O2 C3 H3B 110.4(9) . . ? C4 C3 H3B 108.5(8) . . ? H3A C3 H3B 109.7(12) . . ? O3 C4 C3 113.89(12) . . ? O3 C4 H4A 109.8(8) . . ? C3 C4 H4A 110.7(8) . . ? O3 C4 H4B 104.9(8) . . ? C3 C4 H4B 108.0(9) . . ? H4A C4 H4B 109.4(12) . . ? O3 C5 C6 108.60(11) . . ? O3 C5 H5A 109.7(8) . . ? C6 C5 H5A 108.9(8) . . ? O3 C5 H5B 111.1(7) . . ? C6 C5 H5B 108.8(7) . . ? H5A C5 H5B 109.7(11) . . ? O4 C6 C5 109.79(11) . . ? O4 C6 H6A 110.8(8) . . ? C5 C6 H6A 109.7(8) . . ? O4 C6 H6B 109.6(9) . . ? C5 C6 H6B 109.2(9) . . ? H6A C6 H6B 107.8(12) . . ? O4 C7 C8 109.79(9) . . ? O4 C7 H7A 110.3(7) . . ? C8 C7 H7A 108.8(7) . . ? O4 C7 H7B 110.2(8) . . ? C8 C7 H7B 109.7(8) . . ? H7A C7 H7B 108.0(10) . . ? O5 C8 C7 108.38(9) . . ? O5 C8 H8A 110.1(7) . . ? C7 C8 H8A 109.8(7) . . ? O5 C8 H8B 110.0(7) . . ? C7 C8 H8B 110.3(7) . . ? H8A C8 H8B 108.3(10) . . ? C12 C11 C16 119.27(10) . . ? C12 C11 C21 119.07(10) . . ? C16 C11 C21 121.65(10) . . ? C13 C12 C11 120.99(11) . . ? C13 C12 H12 119.8(7) . . ? C11 C12 H12 119.2(7) . . ? C14 C13 C12 120.07(11) . . ? C14 C13 H13 120.4(7) . . ? C12 C13 H13 119.5(7) . . ? C15 C14 C13 119.44(11) . . ? C15 C14 H14 119.8(7) . . ? C13 C14 H14 120.8(7) . . ? C14 C15 C16 121.48(10) . . ? C14 C15 H15 120.5(7) . . ? C16 C15 H15 118.0(7) . . ? C15 C16 C11 118.73(10) . . ? C15 C16 C31 120.20(10) . . ? C11 C16 C31 120.99(9) . . ? C22 C21 C26 118.49(10) . . ? C22 C21 C11 121.28(10) . . ? C26 C21 C11 120.23(10) . . ? C21 C22 C23 120.92(11) . . ? C21 C22 H22 119.3(7) . . ? C23 C22 H22 119.7(7) . . ? C24 C23 C22 119.68(11) . . ? C24 C23 H23 120.0(7) . . ? C22 C23 H23 120.3(7) . . ? C23 C24 C25 120.67(11) . . ? C23 C24 H24 120.3(8) . . ? C25 C24 H24 119.0(8) . . ? C24 C25 C26 119.48(11) . . ? C24 C25 H25 120.4(8) . . ? C26 C25 H25 120.2(8) . . ? O1 C26 C25 124.03(10) . . ? O1 C26 C21 115.22(10) . . ? C25 C26 C21 120.75(10) . . ? C32 C31 C36 117.82(10) . . ? C32 C31 C16 120.35(10) . . ? C36 C31 C16 121.81(10) . . ? C33 C32 C31 121.91(11) . . ? C33 C32 H32 119.9(7) . . ? C31 C32 H32 118.1(7) . . ? C34 C33 C32 119.36(11) . . ? C34 C33 H33 120.1(7) . . ? C32 C33 H33 120.5(7) . . ? C33 C34 C35 120.29(11) . . ? C33 C34 H34 121.4(7) . . ? C35 C34 H34 118.3(7) . . ? C34 C35 C36 120.14(11) . . ? C34 C35 H35 119.7(7) . . ? C36 C35 H35 120.1(7) . . ? O5 C36 C35 123.49(10) . . ? O5 C36 C31 116.03(10) . . ? C35 C36 C31 120.47(10) . . ? 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 C26 O1 C1 C2 -172.48(10) . . . . ? C3 O2 C2 C1 -70.80(13) . . . . ? O1 C1 C2 O2 77.37(12) . . . . ? C2 O2 C3 C4 -146.27(11) . . . . ? C5 O3 C4 C3 -79.62(14) . . . . ? O2 C3 C4 O3 84.04(14) . . . . ? C4 O3 C5 C6 143.63(11) . . . . ? C7 O4 C6 C5 132.41(12) . . . . ? O3 C5 C6 O4 -71.19(14) . . . . ? C6 O4 C7 C8 -175.57(11) . . . . ? C36 O5 C8 C7 170.84(9) . . . . ? O4 C7 C8 O5 78.80(11) . . . . ? C16 C11 C12 C13 0.13(16) . . . . ? C21 C11 C12 C13 178.99(10) . . . . ? C11 C12 C13 C14 -1.02(17) . . . . ? C12 C13 C14 C15 0.76(17) . . . . ? C13 C14 C15 C16 0.37(16) . . . . ? C14 C15 C16 C11 -1.24(16) . . . . ? C14 C15 C16 C31 175.73(10) . . . . ? C12 C11 C16 C15 0.97(15) . . . . ? C21 C11 C16 C15 -177.85(10) . . . . ? C12 C11 C16 C31 -175.97(10) . . . . ? C21 C11 C16 C31 5.21(15) . . . . ? C12 C11 C21 C22 66.92(14) . . . . ? C16 C11 C21 C22 -114.26(12) . . . . ? C12 C11 C21 C26 -112.22(12) . . . . ? C16 C11 C21 C26 66.61(14) . . . . ? C26 C21 C22 C23 -1.61(16) . . . . ? C11 C21 C22 C23 179.24(10) . . . . ? C21 C22 C23 C24 0.83(18) . . . . ? C22 C23 C24 C25 0.42(18) . . . . ? C23 C24 C25 C26 -0.83(18) . . . . ? C1 O1 C26 C25 -21.66(16) . . . . ? C1 O1 C26 C21 159.24(10) . . . . ? C24 C25 C26 O1 -179.04(10) . . . . ? C24 C25 C26 C21 0.01(17) . . . . ? C22 C21 C26 O1 -179.68(9) . . . . ? C11 C21 C26 O1 -0.52(15) . . . . ? C22 C21 C26 C25 1.19(16) . . . . ? C11 C21 C26 C25 -179.65(10) . . . . ? C15 C16 C31 C32 -125.14(11) . . . . ? C11 C16 C31 C32 51.77(14) . . . . ? C15 C16 C31 C36 53.47(14) . . . . ? C11 C16 C31 C36 -129.62(11) . . . . ? C36 C31 C32 C33 0.52(16) . . . . ? C16 C31 C32 C33 179.18(10) . . . . ? C31 C32 C33 C34 -1.17(16) . . . . ? C32 C33 C34 C35 0.63(16) . . . . ? C33 C34 C35 C36 0.54(16) . . . . ? C8 O5 C36 C35 8.78(15) . . . . ? C8 O5 C36 C31 -171.88(9) . . . . ? C34 C35 C36 O5 178.12(10) . . . . ? C34 C35 C36 C31 -1.20(16) . . . . ? C32 C31 C36 O5 -178.69(9) . . . . ? C16 C31 C36 O5 2.66(14) . . . . ? C32 C31 C36 C35 0.67(15) . . . . ? C16 C31 C36 C35 -177.97(9) . . . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 66.22 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.178 _refine_diff_density_min -0.139 _refine_diff_density_rms 0.028 # Attachment 'raj9qa.cif' data_raj9qa _database_code_depnum_ccdc_archive 'CCDC 738416' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 As F6 K O5.16' _chemical_formula_weight 651.10 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.0564(3) _cell_length_b 15.2834(4) _cell_length_c 18.9578(5) _cell_angle_alpha 103.5710(10) _cell_angle_beta 103.485(2) _cell_angle_gamma 91.0930(10) _cell_volume 2745.89(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7444 _cell_measurement_theta_min 2 _cell_measurement_theta_max 65 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.575 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1325 _exptl_absorpt_coefficient_mu 3.730 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4942 _exptl_absorpt_correction_T_max 0.6233 _exptl_absorpt_process_details ; Numerical (based on real shape of the crystal) absorption correction followed by: SADABS. Program for empirical absorption correction of area-detector data. University of Goetingen. Germany. Sheldrick, G. M. 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21818 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 66.63 _reflns_number_total 8874 _reflns_number_gt 6702 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XS/SHELXTL v6.12 (Bruker, 2001)' _computing_structure_refinement 'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+5.2314P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8874 _refine_ls_number_parameters 740 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1603 _refine_ls_wR_factor_gt 0.1500 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 K1 K -0.17144(11) 0.74854(7) 0.04357(6) 0.0366(3) Uani 1 1 d . . . As1 As -0.06968(7) 0.72000(4) -0.13947(4) 0.0473(2) Uani 1 1 d . . . F1 F -0.0159(5) 0.6804(3) -0.0629(2) 0.0881(14) Uani 1 1 d . . . F2 F -0.1614(6) 0.7928(3) -0.0919(2) 0.1097(19) Uani 1 1 d . . . F3 F -0.1326(4) 0.7620(4) -0.2175(3) 0.1004(16) Uani 1 1 d . . . F4 F 0.0255(5) 0.6465(3) -0.1868(3) 0.0986(15) Uani 1 1 d . . . F5 F 0.0650(5) 0.7961(3) -0.1170(3) 0.1052(17) Uani 1 1 d . . . F6 F -0.2028(7) 0.6395(5) -0.1716(3) 0.152(3) Uani 1 1 d . . . O1 O -0.2924(4) 0.9351(2) 0.05266(19) 0.0375(8) Uani 1 1 d . . . O2 O -0.0119(4) 0.9094(2) 0.11246(19) 0.0439(9) Uani 1 1 d . . . O3 O 0.0332(4) 0.7565(3) 0.1694(2) 0.0470(9) Uani 1 1 d . . . O4 O -0.0707(4) 0.5874(2) 0.0757(2) 0.0431(9) Uani 1 1 d . . . O5 O -0.3142(3) 0.5783(2) -0.0324(2) 0.0423(9) Uani 1 1 d . . . C1 C -0.1779(6) 0.9788(3) 0.0370(3) 0.0424(13) Uani 1 1 d . . . H1A H -0.2036 1.0373 0.0260 0.051 Uiso 1 1 calc R . . H1B H -0.1545 0.9405 -0.0076 0.051 Uiso 1 1 calc R . . C2 C -0.0563(6) 0.9943(3) 0.1021(3) 0.0467(14) Uani 1 1 d . . . H2A H 0.0185 1.0296 0.0927 0.056 Uiso 1 1 calc R . . H2B H -0.0809 1.0291 0.1477 0.056 Uiso 1 1 calc R . . C3 C 0.0707(6) 0.9156(4) 0.1856(3) 0.0522(15) Uani 1 1 d . . . H3A H 0.0132 0.9271 0.2222 0.063 Uiso 1 1 calc R . . H3B H 0.1419 0.9664 0.1995 0.063 Uiso 1 1 calc R . . C4 C 0.1368(6) 0.8295(4) 0.1874(3) 0.0578(17) Uani 1 1 d . . . H4A H 0.1943 0.8180 0.1508 0.069 Uiso 1 1 calc R . . H4B H 0.1967 0.8339 0.2378 0.069 Uiso 1 1 calc R . . C5 C 0.0909(7) 0.6756(5) 0.1813(3) 0.0597(17) Uani 1 1 d . . . H5A H 0.1321 0.6827 0.2353 0.072 Uiso 1 1 calc R . . H5B H 0.1642 0.6622 0.1542 0.072 Uiso 1 1 calc R . . C6 C -0.0189(7) 0.5992(5) 0.1536(4) 0.0637(18) Uani 1 1 d . . . H6A H 0.0195 0.5431 0.1641 0.076 Uiso 1 1 calc R . . H6B H -0.0935 0.6131 0.1796 0.076 Uiso 1 1 calc R . . C7 C -0.1565(6) 0.5053(4) 0.0409(4) 0.0553(17) Uani 1 1 d . . . H7A H -0.2273 0.5001 0.0686 0.066 Uiso 1 1 calc R . . H7B H -0.1008 0.4526 0.0412 0.066 Uiso 1 1 calc R . . C8 C -0.2227(5) 0.5074(3) -0.0374(4) 0.0480(15) Uani 1 1 d . . . H8A H -0.1528 0.5199 -0.0636 0.058 Uiso 1 1 calc R . . H8B H -0.2740 0.4488 -0.0650 0.058 Uiso 1 1 calc R . . C11 C -0.5010(5) 0.7855(3) 0.0187(3) 0.0268(10) Uani 1 1 d . . . H11 H -0.500(5) 0.808(3) -0.017(3) 0.021(12) Uiso 1 1 d . . . C12 C -0.4924(5) 0.8394(3) 0.0904(3) 0.0301(10) Uani 1 1 d . . . C13 C -0.4916(5) 0.7972(3) 0.1477(3) 0.0335(11) Uani 1 1 d . . . H13 H -0.483(5) 0.833(3) 0.198(3) 0.036(14) Uiso 1 1 d . . . C14 C -0.4930(5) 0.7036(3) 0.1349(3) 0.0338(11) Uani 1 1 d . . . H14 H -0.487(6) 0.675(4) 0.180(3) 0.054(16) Uiso 1 1 d . . . C15 C -0.4984(5) 0.6522(3) 0.0634(3) 0.0320(11) Uani 1 1 d . . . H15 H -0.485(5) 0.590(3) 0.060(3) 0.028(12) Uiso 1 1 d . . . C16 C -0.5065(4) 0.6924(3) 0.0039(2) 0.0269(10) Uani 1 1 d . . . C21 C -0.4816(5) 0.9394(3) 0.1071(2) 0.0312(11) Uani 1 1 d . . . C22 C -0.5722(6) 0.9887(3) 0.1430(3) 0.0403(12) Uani 1 1 d . . . H22 H -0.6444 0.9572 0.1538 0.048 Uiso 1 1 calc R . . C23 C -0.5607(6) 1.0818(3) 0.1634(3) 0.0464(14) Uani 1 1 d . . . H23 H -0.6248 1.1139 0.1871 0.056 Uiso 1 1 calc R . . C24 C -0.4549(6) 1.1275(3) 0.1488(3) 0.0434(14) Uani 1 1 d . . . H24 H -0.4451 1.1916 0.1637 0.052 Uiso 1 1 calc R . . C25 C -0.3620(6) 1.0814(3) 0.1125(3) 0.0406(13) Uani 1 1 d . . . H25 H -0.2893 1.1138 0.1029 0.049 Uiso 1 1 calc R . . C26 C -0.3764(5) 0.9877(3) 0.0904(2) 0.0337(11) Uani 1 1 d . . . C31 C -0.5224(5) 0.6364(3) -0.0737(3) 0.0271(10) Uani 1 1 d . . . C32 C -0.6352(5) 0.6413(3) -0.1303(3) 0.0326(11) Uani 1 1 d . . . H32 H -0.7012 0.6827 -0.1196 0.039 Uiso 1 1 calc R . . C33 C -0.6541(6) 0.5870(3) -0.2023(3) 0.0432(13) Uani 1 1 d . . . H33 H -0.7326 0.5908 -0.2404 0.052 Uiso 1 1 calc R . . C34 C -0.5568(6) 0.5274(3) -0.2177(3) 0.0449(14) Uani 1 1 d . . . H34 H -0.5695 0.4893 -0.2666 0.054 Uiso 1 1 calc R . . C35 C -0.4427(6) 0.5227(3) -0.1635(3) 0.0406(13) Uani 1 1 d . . . H35 H -0.3756 0.4825 -0.1753 0.049 Uiso 1 1 calc R . . C36 C -0.4240(5) 0.5765(3) -0.0907(3) 0.0330(11) Uani 1 1 d . . . K2 K 0.73420(12) 0.78255(7) 0.56623(8) 0.0483(3) Uani 1 1 d . . . As2 As 0.49298(6) 0.72246(3) 0.36478(3) 0.03498(17) Uani 1 1 d . . . F1A F 0.5274(6) 0.6446(3) 0.4143(3) 0.1089(17) Uani 1 1 d . . . F2A F 0.6118(5) 0.7995(3) 0.4277(3) 0.114(2) Uani 1 1 d . . . F3A F 0.4634(6) 0.8017(3) 0.3140(3) 0.112(2) Uani 1 1 d . . . F4A F 0.3734(4) 0.6477(3) 0.3008(2) 0.0937(16) Uani 1 1 d . . . F5A F 0.3719(5) 0.7643(2) 0.4095(3) 0.0915(16) Uani 1 1 d . . . F6A F 0.6153(3) 0.6828(2) 0.3169(2) 0.0598(9) Uani 1 1 d . . . O1A O 0.8678(3) 0.96619(19) 0.55852(16) 0.0278(7) Uani 1 1 d . . . O2A O 0.5983(3) 0.93982(19) 0.58457(16) 0.0288(7) Uani 1 1 d . . . O3A O 0.5349(3) 0.7989(2) 0.64622(17) 0.0314(7) Uani 1 1 d . . . O4A O 0.6110(3) 0.6260(2) 0.58447(18) 0.0314(7) Uani 1 1 d . . . O5A O 0.8336(3) 0.61240(19) 0.51818(18) 0.0309(7) Uani 1 1 d . . . C1A C 0.7450(5) 0.9997(3) 0.5233(2) 0.0283(10) Uani 1 1 d . . . H1A1 H 0.6970 0.9535 0.4779 0.034 Uiso 1 1 calc R . . H1A2 H 0.7684 1.0543 0.5078 0.034 Uiso 1 1 calc R . . C2A C 0.6510(5) 1.0226(3) 0.5753(3) 0.0290(10) Uani 1 1 d . . . H2A1 H 0.7022 1.0609 0.6243 0.035 Uiso 1 1 calc R . . H2A2 H 0.5749 1.0560 0.5538 0.035 Uiso 1 1 calc R . . C3A C 0.5253(5) 0.9531(3) 0.6414(3) 0.0352(11) Uani 1 1 d . . . H3A1 H 0.4630 1.0019 0.6362 0.042 Uiso 1 1 calc R . . H3A2 H 0.5905 0.9714 0.6912 0.042 Uiso 1 1 calc R . . C4A C 0.4439(5) 0.8673(3) 0.6348(3) 0.0356(11) Uani 1 1 d . . . H4A1 H 0.3889 0.8771 0.6726 0.043 Uiso 1 1 calc R . . H4A2 H 0.3803 0.8482 0.5846 0.043 Uiso 1 1 calc R . . C5A C 0.4615(5) 0.7169(3) 0.6443(3) 0.0381(12) Uani 1 1 d . . . H5A1 H 0.3890 0.6982 0.5972 0.046 Uiso 1 1 calc R . . H5A2 H 0.4172 0.7264 0.6867 0.046 Uiso 1 1 calc R . . C6A C 0.5596(5) 0.6447(3) 0.6495(3) 0.0359(11) Uani 1 1 d . . . H6A1 H 0.6361 0.6652 0.6946 0.043 Uiso 1 1 calc R . . H6A2 H 0.5120 0.5893 0.6534 0.043 Uiso 1 1 calc R . . C7A C 0.6910(5) 0.5499(3) 0.5798(3) 0.0350(11) Uani 1 1 d . . . H7A1 H 0.6349 0.4955 0.5787 0.042 Uiso 1 1 calc R . . H7A2 H 0.7703 0.5605 0.6238 0.042 Uiso 1 1 calc R . . C8A C 0.7402(5) 0.5363(3) 0.5092(3) 0.0332(11) Uani 1 1 d . . . H8A1 H 0.7871 0.4797 0.5010 0.040 Uiso 1 1 calc R . . H8A2 H 0.6618 0.5324 0.4656 0.040 Uiso 1 1 calc R . . C11A C 1.0570(4) 0.8286(3) 0.5683(3) 0.0236(9) Uani 1 1 d . . . H11A H 1.028(4) 0.848(3) 0.525(2) 0.018(11) Uiso 1 1 d . . . C12A C 1.0873(4) 0.8924(3) 0.6374(2) 0.0264(10) Uani 1 1 d . . . C13A C 1.1225(5) 0.8617(3) 0.7030(3) 0.0316(11) Uani 1 1 d . . . H13A H 1.149(5) 0.903(3) 0.753(3) 0.027(12) Uiso 1 1 d . . . C14A C 1.1215(5) 0.7701(3) 0.6994(3) 0.0342(11) Uani 1 1 d . . . H14A H 1.140(5) 0.749(3) 0.739(3) 0.029(13) Uiso 1 1 d . . . C15A C 1.0877(5) 0.7074(3) 0.6305(3) 0.0306(10) Uani 1 1 d . . . H15A H 1.089(5) 0.645(3) 0.626(2) 0.026(12) Uiso 1 1 d . . . C16A C 1.0575(4) 0.7364(3) 0.5647(2) 0.0250(9) Uani 1 1 d . . . C21A C 1.0855(5) 0.9909(3) 0.6433(2) 0.0270(10) Uani 1 1 d . . . C22A C 1.1938(5) 1.0504(3) 0.6905(3) 0.0326(11) Uani 1 1 d . . . H22A H 1.2710 1.0269 0.7175 0.039 Uiso 1 1 calc R . . C23A C 1.1917(5) 1.1432(3) 0.6991(3) 0.0371(12) Uani 1 1 d . . . H23A H 1.2680 1.1825 0.7303 0.044 Uiso 1 1 calc R . . C24A C 1.0785(5) 1.1779(3) 0.6622(3) 0.0344(11) Uani 1 1 d . . . H24A H 1.0765 1.2412 0.6679 0.041 Uiso 1 1 calc R . . C25A C 0.9669(5) 1.1204(3) 0.6166(2) 0.0295(10) Uani 1 1 d . . . H25A H 0.8873 1.1447 0.5928 0.035 Uiso 1 1 calc R . . C26A C 0.9716(4) 1.0273(3) 0.6056(2) 0.0256(10) Uani 1 1 d . . . C31A C 1.0280(5) 0.6704(3) 0.4899(2) 0.0262(10) Uani 1 1 d . . . C32A C 1.1112(5) 0.6698(3) 0.4415(3) 0.0289(10) Uani 1 1 d . . . H32A H 1.1884 0.7126 0.4558 0.035 Uiso 1 1 calc R . . C33A C 1.0848(5) 0.6081(3) 0.3721(3) 0.0344(11) Uani 1 1 d . . . H33A H 1.1444 0.6080 0.3399 0.041 Uiso 1 1 calc R . . C34A C 0.9708(5) 0.5468(3) 0.3505(3) 0.0360(11) Uani 1 1 d . . . H34A H 0.9515 0.5048 0.3030 0.043 Uiso 1 1 calc R . . C35A C 0.8850(5) 0.5466(3) 0.3980(3) 0.0330(11) Uani 1 1 d . . . H35A H 0.8066 0.5047 0.3828 0.040 Uiso 1 1 calc R . . C36A C 0.9131(5) 0.6072(3) 0.4675(3) 0.0295(10) Uani 1 1 d . . . O1W O 0.8069(14) 0.8592(9) 0.7109(8) 0.064(6) Uiso 0.324(14) 1 d P . . 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 K1 0.0326(6) 0.0282(5) 0.0446(6) 0.0073(5) 0.0030(5) -0.0017(4) As1 0.0508(4) 0.0309(3) 0.0642(4) 0.0071(3) 0.0272(3) -0.0049(3) F1 0.125(4) 0.080(3) 0.098(3) 0.056(2) 0.065(3) 0.061(3) F2 0.161(5) 0.121(4) 0.084(3) 0.049(3) 0.071(3) 0.107(4) F3 0.063(3) 0.168(5) 0.081(3) 0.047(3) 0.021(2) 0.021(3) F4 0.127(4) 0.078(3) 0.118(4) 0.020(3) 0.084(3) 0.028(3) F5 0.102(3) 0.070(3) 0.127(4) 0.033(3) -0.009(3) -0.043(3) F6 0.146(5) 0.166(6) 0.127(5) 0.004(4) 0.038(4) -0.101(5) O1 0.043(2) 0.0269(17) 0.0420(19) 0.0067(15) 0.0125(16) -0.0061(14) O2 0.043(2) 0.040(2) 0.043(2) -0.0053(16) 0.0166(17) -0.0091(16) O3 0.037(2) 0.059(2) 0.040(2) 0.0062(18) 0.0059(17) 0.0107(18) O4 0.039(2) 0.040(2) 0.057(2) 0.0246(17) 0.0122(17) 0.0065(16) O5 0.0312(19) 0.0255(18) 0.064(2) 0.0009(16) 0.0087(18) 0.0045(14) C1 0.062(4) 0.028(3) 0.038(3) 0.006(2) 0.018(3) -0.012(2) C2 0.054(4) 0.034(3) 0.053(3) -0.002(2) 0.030(3) -0.013(2) C3 0.035(3) 0.059(4) 0.047(3) -0.013(3) 0.004(3) -0.003(3) C4 0.032(3) 0.072(4) 0.050(3) -0.011(3) -0.002(3) 0.003(3) C5 0.055(4) 0.079(5) 0.043(3) 0.018(3) 0.003(3) 0.026(3) C6 0.069(5) 0.075(5) 0.070(4) 0.048(4) 0.030(4) 0.031(4) C7 0.033(3) 0.035(3) 0.109(5) 0.033(3) 0.024(3) 0.008(2) C8 0.031(3) 0.022(3) 0.089(4) 0.008(3) 0.016(3) 0.005(2) C11 0.029(3) 0.024(2) 0.028(2) 0.010(2) 0.003(2) 0.0029(18) C12 0.032(3) 0.024(2) 0.032(2) 0.0054(19) 0.004(2) -0.0034(19) C13 0.044(3) 0.031(3) 0.025(2) 0.006(2) 0.010(2) -0.003(2) C14 0.038(3) 0.034(3) 0.029(3) 0.013(2) 0.001(2) -0.001(2) C15 0.033(3) 0.022(2) 0.040(3) 0.008(2) 0.007(2) -0.0020(19) C16 0.022(2) 0.027(2) 0.031(2) 0.0073(19) 0.0055(19) -0.0011(18) C21 0.045(3) 0.024(2) 0.021(2) 0.0060(18) 0.003(2) 0.002(2) C22 0.059(4) 0.032(3) 0.031(3) 0.008(2) 0.011(2) 0.007(2) C23 0.070(4) 0.033(3) 0.037(3) 0.006(2) 0.016(3) 0.011(3) C24 0.077(4) 0.020(2) 0.025(3) 0.002(2) 0.002(3) 0.006(2) C25 0.062(4) 0.024(3) 0.031(3) 0.009(2) 0.001(2) -0.003(2) C26 0.049(3) 0.023(2) 0.024(2) 0.0040(19) 0.002(2) -0.001(2) C31 0.029(3) 0.018(2) 0.036(3) 0.0066(18) 0.011(2) -0.0036(17) C32 0.042(3) 0.018(2) 0.035(3) 0.0048(19) 0.008(2) -0.0020(19) C33 0.066(4) 0.022(3) 0.036(3) 0.006(2) 0.005(3) -0.003(2) C34 0.072(4) 0.022(3) 0.039(3) 0.002(2) 0.016(3) -0.011(2) C35 0.051(3) 0.017(2) 0.060(3) 0.002(2) 0.032(3) -0.004(2) C36 0.032(3) 0.020(2) 0.049(3) 0.009(2) 0.014(2) -0.0070(19) K2 0.0439(7) 0.0246(5) 0.0887(9) 0.0136(6) 0.0404(7) 0.0077(5) As2 0.0492(4) 0.0208(3) 0.0324(3) 0.0028(2) 0.0089(2) -0.0001(2) F1A 0.125(4) 0.106(4) 0.127(4) 0.089(3) 0.030(3) 0.023(3) F2A 0.118(4) 0.109(4) 0.082(3) -0.053(3) 0.044(3) -0.067(3) F3A 0.163(5) 0.096(3) 0.152(4) 0.091(3) 0.121(4) 0.072(3) F4A 0.039(2) 0.123(4) 0.079(3) -0.035(3) -0.0034(19) 0.004(2) F5A 0.121(4) 0.0386(19) 0.138(4) -0.004(2) 0.104(3) -0.011(2) F6A 0.057(2) 0.0377(17) 0.080(2) -0.0041(16) 0.0272(18) 0.0020(15) O1A 0.0277(17) 0.0217(15) 0.0295(16) 0.0025(13) 0.0022(13) 0.0011(12) O2A 0.0333(18) 0.0232(16) 0.0299(16) 0.0018(13) 0.0124(14) 0.0029(13) O3A 0.0282(18) 0.0302(17) 0.0352(18) 0.0059(14) 0.0091(14) 0.0011(13) O4A 0.0308(18) 0.0295(17) 0.0389(18) 0.0129(14) 0.0137(14) 0.0059(13) O5A 0.0275(17) 0.0221(16) 0.0450(19) 0.0035(14) 0.0175(15) -0.0009(12) C1A 0.033(3) 0.022(2) 0.027(2) 0.0073(18) 0.0015(19) -0.0012(18) C2A 0.026(2) 0.022(2) 0.034(2) 0.0036(19) 0.001(2) 0.0010(18) C3A 0.041(3) 0.033(3) 0.035(3) 0.007(2) 0.016(2) 0.012(2) C4A 0.032(3) 0.042(3) 0.038(3) 0.012(2) 0.015(2) 0.010(2) C5A 0.038(3) 0.034(3) 0.045(3) 0.006(2) 0.021(2) -0.002(2) C6A 0.043(3) 0.030(3) 0.039(3) 0.011(2) 0.016(2) -0.005(2) C7A 0.031(3) 0.024(2) 0.055(3) 0.019(2) 0.013(2) 0.0030(19) C8A 0.030(3) 0.019(2) 0.051(3) 0.007(2) 0.012(2) -0.0001(18) C11A 0.018(2) 0.026(2) 0.027(2) 0.0080(19) 0.0071(18) -0.0009(17) C12A 0.019(2) 0.028(2) 0.032(2) 0.0050(19) 0.0082(19) 0.0016(17) C13A 0.035(3) 0.033(3) 0.027(2) 0.005(2) 0.009(2) 0.007(2) C14A 0.039(3) 0.037(3) 0.031(3) 0.016(2) 0.010(2) 0.004(2) C15A 0.031(3) 0.029(3) 0.037(3) 0.012(2) 0.013(2) 0.002(2) C16A 0.018(2) 0.027(2) 0.031(2) 0.0078(19) 0.0087(18) 0.0030(17) C21A 0.025(2) 0.029(2) 0.027(2) 0.0017(19) 0.0106(19) 0.0014(18) C22A 0.025(3) 0.031(3) 0.038(3) 0.002(2) 0.007(2) 0.0026(19) C23A 0.032(3) 0.029(3) 0.043(3) -0.004(2) 0.007(2) -0.002(2) C24A 0.037(3) 0.024(2) 0.038(3) 0.000(2) 0.008(2) -0.004(2) C25A 0.029(3) 0.028(2) 0.030(2) 0.0046(19) 0.007(2) 0.0028(19) C26A 0.026(2) 0.024(2) 0.026(2) 0.0023(18) 0.0084(19) -0.0043(18) C31A 0.026(2) 0.023(2) 0.032(2) 0.0097(19) 0.0086(19) 0.0064(18) C32A 0.036(3) 0.020(2) 0.035(3) 0.0104(19) 0.013(2) 0.0027(18) C33A 0.048(3) 0.027(2) 0.036(3) 0.012(2) 0.020(2) 0.010(2) C34A 0.048(3) 0.024(2) 0.033(3) 0.003(2) 0.007(2) 0.007(2) C35A 0.034(3) 0.023(2) 0.040(3) 0.004(2) 0.007(2) 0.0002(19) C36A 0.030(3) 0.020(2) 0.041(3) 0.010(2) 0.010(2) 0.0053(18) _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 K1 O3 2.739(4) . ? K1 O2 2.773(3) . ? K1 O4 2.824(3) . ? K1 F2 2.827(4) . ? K1 O5 2.836(3) . ? K1 F1 2.855(4) . ? K1 O1 3.105(3) . ? K1 C11 3.316(5) . ? K1 C16 3.326(4) . ? As1 F5 1.675(4) . ? As1 F1 1.681(4) . ? As1 F2 1.690(4) . ? As1 F6 1.697(5) . ? As1 F4 1.718(4) . ? As1 F3 1.740(5) . ? O1 C26 1.382(6) . ? O1 C1 1.442(6) . ? O2 C3 1.422(7) . ? O2 C2 1.423(7) . ? O3 C5 1.420(7) . ? O3 C4 1.434(7) . ? O4 C6 1.413(7) . ? O4 C7 1.436(6) . ? O5 C36 1.363(6) . ? O5 C8 1.435(6) . ? C1 C2 1.490(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.490(8) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.500(9) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.485(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C11 C16 1.382(6) . ? C11 C12 1.396(6) . ? C11 H11 0.83(5) . ? C12 C13 1.387(6) . ? C12 C21 1.483(6) . ? C13 C14 1.392(7) . ? C13 H13 0.96(5) . ? C14 C15 1.386(7) . ? C14 H14 1.04(6) . ? C15 C16 1.393(6) . ? C15 H15 0.95(5) . ? C16 C31 1.488(6) . ? C21 C22 1.391(7) . ? C21 C26 1.415(7) . ? C22 C23 1.380(7) . ? C22 H22 0.9500 . ? C23 C24 1.377(8) . ? C23 H23 0.9500 . ? C24 C25 1.394(8) . ? C24 H24 0.9500 . ? C25 C26 1.389(6) . ? C25 H25 0.9500 . ? C31 C32 1.384(7) . ? C31 C36 1.402(7) . ? C32 C33 1.389(7) . ? C32 H32 0.9500 . ? C33 C34 1.385(8) . ? C33 H33 0.9500 . ? C34 C35 1.366(8) . ? C34 H34 0.9500 . ? C35 C36 1.399(7) . ? C35 H35 0.9500 . ? K2 O1W 2.637(14) . ? K2 F2A 2.704(6) . ? K2 O3A 2.763(3) . ? K2 O2A 2.778(3) . ? K2 O4A 2.803(3) . ? K2 O5A 2.829(3) . ? K2 O1A 3.138(3) . ? K2 C11A 3.298(4) . ? K2 C16A 3.346(4) . ? K2 F1A 3.355(6) . ? As2 F1A 1.675(4) . ? As2 F4A 1.685(4) . ? As2 F2A 1.691(4) . ? As2 F5A 1.692(4) . ? As2 F3A 1.705(4) . ? As2 F6A 1.730(3) . ? O1A C26A 1.377(5) . ? O1A C1A 1.426(5) . ? O2A C3A 1.418(5) . ? O2A C2A 1.426(5) . ? O3A C4A 1.425(6) . ? O3A C5A 1.431(6) . ? O4A C6A 1.416(6) . ? O4A C7A 1.425(5) . ? O5A C36A 1.376(6) . ? O5A C8A 1.433(5) . ? C1A C2A 1.507(6) . ? C1A H1A1 0.9900 . ? C1A H1A2 0.9900 . ? C2A H2A1 0.9900 . ? C2A H2A2 0.9900 . ? C3A C4A 1.497(7) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A H4A1 0.9900 . ? C4A H4A2 0.9900 . ? C5A C6A 1.499(7) . ? C5A H5A1 0.9900 . ? C5A H5A2 0.9900 . ? C6A H6A1 0.9900 . ? C6A H6A2 0.9900 . ? C7A C8A 1.503(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C8A H8A1 0.9900 . ? C8A H8A2 0.9900 . ? C11A C16A 1.396(6) . ? C11A C12A 1.401(6) . ? C11A H11A 0.92(4) . ? C12A C13A 1.404(6) . ? C12A C21A 1.484(6) . ? C13A C14A 1.385(7) . ? C13A H13A 0.98(5) . ? C14A C15A 1.389(7) . ? C14A H14A 0.88(5) . ? C15A C16A 1.392(6) . ? C15A H15A 0.93(5) . ? C16A C31A 1.494(6) . ? C21A C22A 1.393(6) . ? C21A C26A 1.400(6) . ? C22A C23A 1.392(7) . ? C22A H22A 0.9500 . ? C23A C24A 1.375(7) . ? C23A H23A 0.9500 . ? C24A C25A 1.390(6) . ? C24A H24A 0.9500 . ? C25A C26A 1.392(6) . ? C25A H25A 0.9500 . ? C31A C32A 1.378(6) . ? C31A C36A 1.409(6) . ? C32A C33A 1.391(6) . ? C32A H32A 0.9500 . ? C33A C34A 1.385(7) . ? C33A H33A 0.9500 . ? C34A C35A 1.385(7) . ? C34A H34A 0.9500 . ? C35A C36A 1.385(6) . ? C35A H35A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 K1 O2 60.99(12) . . ? O3 K1 O4 60.24(11) . . ? O2 K1 O4 118.50(11) . . ? O3 K1 F2 130.12(15) . . ? O2 K1 F2 85.25(15) . . ? O4 K1 F2 121.10(11) . . ? O3 K1 O5 117.71(12) . . ? O2 K1 O5 174.75(11) . . ? O4 K1 O5 58.85(10) . . ? F2 K1 O5 92.49(15) . . ? O3 K1 F1 96.95(13) . . ? O2 K1 F1 97.00(13) . . ? O4 K1 F1 73.80(11) . . ? F2 K1 F1 49.01(10) . . ? O5 K1 F1 77.99(13) . . ? O3 K1 O1 109.65(10) . . ? O2 K1 O1 57.81(10) . . ? O4 K1 O1 164.23(11) . . ? F2 K1 O1 74.60(10) . . ? O5 K1 O1 126.11(10) . . ? F1 K1 O1 121.04(10) . . ? O3 K1 C11 132.38(12) . . ? O2 K1 C11 109.85(11) . . ? O4 K1 C11 122.09(11) . . ? F2 K1 C11 91.59(13) . . ? O5 K1 C11 74.90(10) . . ? F1 K1 C11 130.43(13) . . ? O1 K1 C11 54.04(10) . . ? O3 K1 C16 131.64(12) . . ? O2 K1 C16 133.18(11) . . ? O4 K1 C16 99.54(11) . . ? F2 K1 C16 98.21(15) . . ? O5 K1 C16 51.82(10) . . ? F1 K1 C16 120.38(14) . . ? O1 K1 C16 78.02(10) . . ? C11 K1 C16 24.02(11) . . ? F5 As1 F1 94.0(2) . . ? F5 As1 F2 92.6(3) . . ? F1 As1 F2 88.72(19) . . ? F5 As1 F6 173.8(3) . . ? F1 As1 F6 90.1(3) . . ? F2 As1 F6 92.1(3) . . ? F5 As1 F4 86.8(3) . . ? F1 As1 F4 90.8(2) . . ? F2 As1 F4 179.2(3) . . ? F6 As1 F4 88.5(3) . . ? F5 As1 F3 87.5(2) . . ? F1 As1 F3 177.3(2) . . ? F2 As1 F3 89.0(2) . . ? F6 As1 F3 88.6(3) . . ? F4 As1 F3 91.5(2) . . ? As1 F1 K1 109.87(17) . . ? As1 F2 K1 110.77(18) . . ? C26 O1 C1 118.9(4) . . ? C26 O1 K1 138.9(3) . . ? C1 O1 K1 95.7(3) . . ? C3 O2 C2 112.6(4) . . ? C3 O2 K1 116.1(3) . . ? C2 O2 K1 122.6(3) . . ? C5 O3 C4 111.5(4) . . ? C5 O3 K1 119.0(3) . . ? C4 O3 K1 115.2(3) . . ? C6 O4 C7 113.1(5) . . ? C6 O4 K1 110.7(3) . . ? C7 O4 K1 117.5(3) . . ? C36 O5 C8 119.9(4) . . ? C36 O5 K1 117.2(3) . . ? C8 O5 K1 111.7(3) . . ? O1 C1 C2 110.6(4) . . ? O1 C1 H1A 109.5 . . ? C2 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 108.1 . . ? O2 C2 C1 108.9(4) . . ? O2 C2 H2A 109.9 . . ? C1 C2 H2A 109.9 . . ? O2 C2 H2B 109.9 . . ? C1 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? O2 C3 C4 109.2(4) . . ? O2 C3 H3A 109.8 . . ? C4 C3 H3A 109.8 . . ? O2 C3 H3B 109.8 . . ? C4 C3 H3B 109.8 . . ? H3A C3 H3B 108.3 . . ? O3 C4 C3 109.6(5) . . ? O3 C4 H4A 109.8 . . ? C3 C4 H4A 109.8 . . ? O3 C4 H4B 109.8 . . ? C3 C4 H4B 109.8 . . ? H4A C4 H4B 108.2 . . ? O3 C5 C6 109.5(5) . . ? O3 C5 H5A 109.8 . . ? C6 C5 H5A 109.8 . . ? O3 C5 H5B 109.8 . . ? C6 C5 H5B 109.8 . . ? H5A C5 H5B 108.2 . . ? O4 C6 C5 108.5(5) . . ? O4 C6 H6A 110.0 . . ? C5 C6 H6A 110.0 . . ? O4 C6 H6B 110.0 . . ? C5 C6 H6B 110.0 . . ? H6A C6 H6B 108.4 . . ? O4 C7 C8 108.2(4) . . ? O4 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? O4 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? O5 C8 C7 106.2(5) . . ? O5 C8 H8A 110.5 . . ? C7 C8 H8A 110.5 . . ? O5 C8 H8B 110.5 . . ? C7 C8 H8B 110.5 . . ? H8A C8 H8B 108.7 . . ? C16 C11 C12 122.1(4) . . ? C16 C11 K1 78.4(3) . . ? C12 C11 K1 96.9(3) . . ? C16 C11 H11 116(3) . . ? C12 C11 H11 122(3) . . ? K1 C11 H11 92(3) . . ? C13 C12 C11 118.3(4) . . ? C13 C12 C21 119.4(4) . . ? C11 C12 C21 122.3(4) . . ? C12 C13 C14 120.8(4) . . ? C12 C13 H13 120(3) . . ? C14 C13 H13 119(3) . . ? C15 C14 C13 119.4(4) . . ? C15 C14 H14 122(3) . . ? C13 C14 H14 119(3) . . ? C14 C15 C16 121.1(4) . . ? C14 C15 H15 115(3) . . ? C16 C15 H15 123(3) . . ? C11 C16 C15 118.2(4) . . ? C11 C16 C31 121.0(4) . . ? C15 C16 C31 120.8(4) . . ? C11 C16 K1 77.6(3) . . ? C15 C16 K1 94.8(3) . . ? C31 C16 K1 98.0(3) . . ? C22 C21 C26 118.0(4) . . ? C22 C21 C12 120.4(4) . . ? C26 C21 C12 121.5(4) . . ? C23 C22 C21 122.1(5) . . ? C23 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? C24 C23 C22 119.0(5) . . ? C24 C23 H23 120.5 . . ? C22 C23 H23 120.5 . . ? C23 C24 C25 121.1(5) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 119.5(5) . . ? C26 C25 H25 120.2 . . ? C24 C25 H25 120.2 . . ? O1 C26 C25 124.5(5) . . ? O1 C26 C21 115.4(4) . . ? C25 C26 C21 120.1(5) . . ? C32 C31 C36 118.5(4) . . ? C32 C31 C16 120.9(4) . . ? C36 C31 C16 120.5(4) . . ? C31 C32 C33 121.6(5) . . ? C31 C32 H32 119.2 . . ? C33 C32 H32 119.2 . . ? C34 C33 C32 118.9(5) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C35 C34 C33 120.8(5) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C34 C35 C36 120.4(5) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? O5 C36 C35 125.7(5) . . ? O5 C36 C31 114.6(4) . . ? C35 C36 C31 119.7(5) . . ? O1W K2 F2A 147.1(3) . . ? O1W K2 O3A 61.5(3) . . ? F2A K2 O3A 106.86(13) . . ? O1W K2 O2A 74.7(3) . . ? F2A K2 O2A 73.13(13) . . ? O3A K2 O2A 60.91(9) . . ? O1W K2 O4A 94.1(3) . . ? F2A K2 O4A 106.95(12) . . ? O3A K2 O4A 60.99(9) . . ? O2A K2 O4A 118.64(10) . . ? O1W K2 O5A 116.8(3) . . ? F2A K2 O5A 95.82(13) . . ? O3A K2 O5A 120.24(10) . . ? O2A K2 O5A 168.12(11) . . ? O4A K2 O5A 59.64(9) . . ? O1W K2 O1A 81.7(3) . . ? F2A K2 O1A 76.10(11) . . ? O3A K2 O1A 114.88(9) . . ? O2A K2 O1A 58.40(9) . . ? O4A K2 O1A 175.28(10) . . ? O5A K2 O1A 124.11(9) . . ? O1W K2 C11A 85.5(3) . . ? F2A K2 C11A 99.59(13) . . ? O3A K2 C11A 146.98(11) . . ? O2A K2 C11A 110.38(10) . . ? O4A K2 C11A 128.99(11) . . ? O5A K2 C11A 75.22(10) . . ? O1A K2 C11A 52.92(10) . . ? O1W K2 C16A 91.3(3) . . ? F2A K2 C16A 106.65(13) . . ? O3A K2 C16A 146.28(11) . . ? O2A K2 C16A 134.51(10) . . ? O4A K2 C16A 105.14(10) . . ? O5A K2 C16A 52.08(10) . . ? O1A K2 C16A 77.05(9) . . ? C11A K2 C16A 24.24(11) . . ? O1W K2 F1A 152.5(3) . . ? F2A K2 F1A 45.86(12) . . ? O3A K2 F1A 93.01(12) . . ? O2A K2 F1A 103.26(11) . . ? O4A K2 F1A 62.30(10) . . ? O5A K2 F1A 65.18(11) . . ? O1A K2 F1A 121.30(10) . . ? C11A K2 F1A 119.79(13) . . ? C16A K2 F1A 107.68(12) . . ? F1A As2 F4A 88.8(3) . . ? F1A As2 F2A 92.7(3) . . ? F4A As2 F2A 178.5(3) . . ? F1A As2 F5A 92.5(2) . . ? F4A As2 F5A 90.0(2) . . ? F2A As2 F5A 89.8(2) . . ? F1A As2 F3A 178.1(2) . . ? F4A As2 F3A 92.1(3) . . ? F2A As2 F3A 86.4(3) . . ? F5A As2 F3A 89.1(2) . . ? F1A As2 F6A 89.8(2) . . ? F4A As2 F6A 89.93(18) . . ? F2A As2 F6A 90.2(2) . . ? F5A As2 F6A 177.7(2) . . ? F3A As2 F6A 88.53(18) . . ? As2 F1A K2 96.1(2) . . ? As2 F2A K2 123.9(3) . . ? C26A O1A C1A 118.5(3) . . ? C26A O1A K2 134.2(2) . . ? C1A O1A K2 97.0(2) . . ? C3A O2A C2A 112.7(3) . . ? C3A O2A K2 115.3(3) . . ? C2A O2A K2 123.1(3) . . ? C4A O3A C5A 111.1(4) . . ? C4A O3A K2 115.2(3) . . ? C5A O3A K2 116.4(3) . . ? C6A O4A C7A 112.5(4) . . ? C6A O4A K2 111.2(2) . . ? C7A O4A K2 115.5(3) . . ? C36A O5A C8A 117.9(3) . . ? C36A O5A K2 116.1(2) . . ? C8A O5A K2 114.8(2) . . ? O1A C1A C2A 111.3(4) . . ? O1A C1A H1A1 109.4 . . ? C2A C1A H1A1 109.4 . . ? O1A C1A H1A2 109.4 . . ? C2A C1A H1A2 109.4 . . ? H1A1 C1A H1A2 108.0 . . ? O2A C2A C1A 107.6(3) . . ? O2A C2A H2A1 110.2 . . ? C1A C2A H2A1 110.2 . . ? O2A C2A H2A2 110.2 . . ? C1A C2A H2A2 110.2 . . ? H2A1 C2A H2A2 108.5 . . ? O2A C3A C4A 109.4(4) . . ? O2A C3A H3A1 109.8 . . ? C4A C3A H3A1 109.8 . . ? O2A C3A H3A2 109.8 . . ? C4A C3A H3A2 109.8 . . ? H3A1 C3A H3A2 108.2 . . ? O3A C4A C3A 109.3(4) . . ? O3A C4A H4A1 109.8 . . ? C3A C4A H4A1 109.8 . . ? O3A C4A H4A2 109.8 . . ? C3A C4A H4A2 109.8 . . ? H4A1 C4A H4A2 108.3 . . ? O3A C5A C6A 109.1(4) . . ? O3A C5A H5A1 109.9 . . ? C6A C5A H5A1 109.9 . . ? O3A C5A H5A2 109.9 . . ? C6A C5A H5A2 109.9 . . ? H5A1 C5A H5A2 108.3 . . ? O4A C6A C5A 108.7(4) . . ? O4A C6A H6A1 110.0 . . ? C5A C6A H6A1 110.0 . . ? O4A C6A H6A2 110.0 . . ? C5A C6A H6A2 110.0 . . ? H6A1 C6A H6A2 108.3 . . ? O4A C7A C8A 108.1(4) . . ? O4A C7A H7A1 110.1 . . ? C8A C7A H7A1 110.1 . . ? O4A C7A H7A2 110.1 . . ? C8A C7A H7A2 110.1 . . ? H7A1 C7A H7A2 108.4 . . ? O5A C8A C7A 107.1(4) . . ? O5A C8A H8A1 110.3 . . ? C7A C8A H8A1 110.3 . . ? O5A C8A H8A2 110.3 . . ? C7A C8A H8A2 110.3 . . ? H8A1 C8A H8A2 108.5 . . ? C16A C11A C12A 120.9(4) . . ? C16A C11A K2 79.8(2) . . ? C12A C11A K2 95.5(3) . . ? C16A C11A H11A 119(3) . . ? C12A C11A H11A 119(3) . . ? K2 C11A H11A 90(3) . . ? C11A C12A C13A 118.5(4) . . ? C11A C12A C21A 122.3(4) . . ? C13A C12A C21A 119.2(4) . . ? C14A C13A C12A 120.5(4) . . ? C14A C13A H13A 117(3) . . ? C12A C13A H13A 123(3) . . ? C13A C14A C15A 120.4(5) . . ? C13A C14A H14A 123(3) . . ? C15A C14A H14A 117(3) . . ? C14A C15A C16A 120.1(4) . . ? C14A C15A H15A 123(3) . . ? C16A C15A H15A 117(3) . . ? C15A C16A C11A 119.5(4) . . ? C15A C16A C31A 121.1(4) . . ? C11A C16A C31A 119.3(4) . . ? C15A C16A K2 96.8(3) . . ? C11A C16A K2 76.0(2) . . ? C31A C16A K2 97.8(3) . . ? C22A C21A C26A 118.1(4) . . ? C22A C21A C12A 120.6(4) . . ? C26A C21A C12A 121.2(4) . . ? C23A C22A C21A 121.5(5) . . ? C23A C22A H22A 119.2 . . ? C21A C22A H22A 119.2 . . ? C24A C23A C22A 119.6(4) . . ? C24A C23A H23A 120.2 . . ? C22A C23A H23A 120.2 . . ? C23A C24A C25A 120.2(4) . . ? C23A C24A H24A 119.9 . . ? C25A C24A H24A 119.9 . . ? C24A C25A C26A 120.1(4) . . ? C24A C25A H25A 120.0 . . ? C26A C25A H25A 120.0 . . ? O1A C26A C25A 123.3(4) . . ? O1A C26A C21A 116.2(4) . . ? C25A C26A C21A 120.5(4) . . ? C32A C31A C36A 118.5(4) . . ? C32A C31A C16A 121.4(4) . . ? C36A C31A C16A 120.1(4) . . ? C31A C32A C33A 121.5(4) . . ? C31A C32A H32A 119.2 . . ? C33A C32A H32A 119.2 . . ? C34A C33A C32A 119.4(5) . . ? C34A C33A H33A 120.3 . . ? C32A C33A H33A 120.3 . . ? C33A C34A C35A 120.1(4) . . ? C33A C34A H34A 120.0 . . ? C35A C34A H34A 120.0 . . ? C36A C35A C34A 120.3(4) . . ? C36A C35A H35A 119.9 . . ? C34A C35A H35A 119.9 . . ? O5A C36A C35A 124.4(4) . . ? O5A C36A C31A 115.4(4) . . ? C35A C36A C31A 120.2(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 O3 K1 As1 F5 -46.5(2) . . . . ? O2 K1 As1 F5 13.2(2) . . . . ? O4 K1 As1 F5 -106.3(2) . . . . ? F2 K1 As1 F5 80.8(4) . . . . ? O5 K1 As1 F5 -163.31(19) . . . . ? F1 K1 As1 F5 -83.2(3) . . . . ? O1 K1 As1 F5 71.29(19) . . . . ? C11 K1 As1 F5 126.2(2) . . . . ? C16 K1 As1 F5 151.5(2) . . . . ? O3 K1 As1 F1 36.6(3) . . . . ? O2 K1 As1 F1 96.3(3) . . . . ? O4 K1 As1 F1 -23.1(3) . . . . ? F2 K1 As1 F1 164.0(4) . . . . ? O5 K1 As1 F1 -80.1(3) . . . . ? O1 K1 As1 F1 154.5(3) . . . . ? C11 K1 As1 F1 -150.6(3) . . . . ? C16 K1 As1 F1 -125.3(3) . . . . ? O3 K1 As1 F2 -127.3(3) . . . . ? O2 K1 As1 F2 -67.7(3) . . . . ? O4 K1 As1 F2 172.9(3) . . . . ? O5 K1 As1 F2 115.9(3) . . . . ? F1 K1 As1 F2 -164.0(4) . . . . ? O1 K1 As1 F2 -9.5(3) . . . . ? C11 K1 As1 F2 45.4(3) . . . . ? C16 K1 As1 F2 70.7(3) . . . . ? O3 K1 As1 F6 133.1(3) . . . . ? O2 K1 As1 F6 -167.2(3) . . . . ? O4 K1 As1 F6 73.3(3) . . . . ? F2 K1 As1 F6 -99.6(4) . . . . ? O5 K1 As1 F6 16.3(3) . . . . ? F1 K1 As1 F6 96.4(4) . . . . ? O1 K1 As1 F6 -109.1(3) . . . . ? C11 K1 As1 F6 -54.2(3) . . . . ? C16 K1 As1 F6 -28.9(3) . . . . ? O3 K1 As1 F4 51.7(3) . . . . ? O2 K1 As1 F4 111.3(3) . . . . ? O4 K1 As1 F4 -8.1(3) . . . . ? F2 K1 As1 F4 179.0(4) . . . . ? O5 K1 As1 F4 -65.1(3) . . . . ? F1 K1 As1 F4 15.0(4) . . . . ? O1 K1 As1 F4 169.5(3) . . . . ? C11 K1 As1 F4 -135.6(3) . . . . ? C16 K1 As1 F4 -110.3(3) . . . . ? O3 K1 As1 F3 -144.6(3) . . . . ? O2 K1 As1 F3 -85.0(3) . . . . ? O4 K1 As1 F3 155.6(3) . . . . ? F2 K1 As1 F3 -17.3(4) . . . . ? O5 K1 As1 F3 98.6(3) . . . . ? F1 K1 As1 F3 178.7(3) . . . . ? O1 K1 As1 F3 -26.8(3) . . . . ? C11 K1 As1 F3 28.1(3) . . . . ? C16 K1 As1 F3 53.4(3) . . . . ? F5 As1 F1 K1 103.7(3) . . . . ? F2 As1 F1 K1 11.2(3) . . . . ? F6 As1 F1 K1 -81.0(3) . . . . ? F4 As1 F1 K1 -169.5(2) . . . . ? O3 K1 F1 As1 -147.8(2) . . . . ? O2 K1 F1 As1 -86.3(2) . . . . ? O4 K1 F1 As1 156.0(3) . . . . ? F2 K1 F1 As1 -8.8(2) . . . . ? O5 K1 F1 As1 95.3(2) . . . . ? O1 K1 F1 As1 -29.8(3) . . . . ? C11 K1 F1 As1 37.4(3) . . . . ? C16 K1 F1 As1 64.3(3) . . . . ? F5 As1 F2 K1 -105.3(3) . . . . ? F1 As1 F2 K1 -11.3(3) . . . . ? F6 As1 F2 K1 78.7(3) . . . . ? F3 As1 F2 K1 167.3(3) . . . . ? O3 K1 F2 As1 67.3(4) . . . . ? O2 K1 F2 As1 112.4(3) . . . . ? O4 K1 F2 As1 -8.2(4) . . . . ? O5 K1 F2 As1 -62.9(3) . . . . ? F1 K1 F2 As1 8.8(2) . . . . ? O1 K1 F2 As1 170.2(3) . . . . ? C11 K1 F2 As1 -137.9(3) . . . . ? C16 K1 F2 As1 -114.7(3) . . . . ? O3 K1 O1 C26 -73.9(4) . . . . ? O2 K1 O1 C26 -107.5(4) . . . . ? O4 K1 O1 C26 -26.3(6) . . . . ? F2 K1 O1 C26 158.4(4) . . . . ? O5 K1 O1 C26 76.8(4) . . . . ? F1 K1 O1 C26 174.7(4) . . . . ? C11 K1 O1 C26 54.8(4) . . . . ? C16 K1 O1 C26 56.3(4) . . . . ? As1 K1 O1 C26 162.5(4) . . . . ? O3 K1 O1 C1 74.6(3) . . . . ? O2 K1 O1 C1 41.0(3) . . . . ? O4 K1 O1 C1 122.2(4) . . . . ? F2 K1 O1 C1 -53.1(3) . . . . ? O5 K1 O1 C1 -134.7(3) . . . . ? F1 K1 O1 C1 -36.8(3) . . . . ? C11 K1 O1 C1 -156.7(3) . . . . ? C16 K1 O1 C1 -155.2(3) . . . . ? As1 K1 O1 C1 -49.0(3) . . . . ? O3 K1 O2 C3 -13.6(3) . . . . ? O4 K1 O2 C3 -32.4(4) . . . . ? F2 K1 O2 C3 -155.4(3) . . . . ? F1 K1 O2 C3 -107.7(3) . . . . ? O1 K1 O2 C3 129.8(4) . . . . ? C11 K1 O2 C3 114.6(3) . . . . ? C16 K1 O2 C3 107.8(3) . . . . ? As1 K1 O2 C3 -132.5(3) . . . . ? O3 K1 O2 C2 -158.7(4) . . . . ? O4 K1 O2 C2 -177.4(3) . . . . ? F2 K1 O2 C2 59.6(3) . . . . ? F1 K1 O2 C2 107.2(3) . . . . ? O1 K1 O2 C2 -15.2(3) . . . . ? C11 K1 O2 C2 -30.4(4) . . . . ? C16 K1 O2 C2 -37.3(4) . . . . ? As1 K1 O2 C2 82.4(3) . . . . ? O2 K1 O3 C5 -155.5(4) . . . . ? O4 K1 O3 C5 5.5(4) . . . . ? F2 K1 O3 C5 -101.8(4) . . . . ? O5 K1 O3 C5 18.7(4) . . . . ? F1 K1 O3 C5 -61.3(4) . . . . ? O1 K1 O3 C5 172.1(4) . . . . ? C11 K1 O3 C5 113.3(4) . . . . ? C16 K1 O3 C5 80.8(4) . . . . ? As1 K1 O3 C5 -75.9(4) . . . . ? O2 K1 O3 C4 -19.2(3) . . . . ? O4 K1 O3 C4 141.8(4) . . . . ? F2 K1 O3 C4 34.5(4) . . . . ? O5 K1 O3 C4 155.0(3) . . . . ? F1 K1 O3 C4 74.9(3) . . . . ? O1 K1 O3 C4 -51.6(3) . . . . ? C11 K1 O3 C4 -110.4(3) . . . . ? C16 K1 O3 C4 -142.9(3) . . . . ? As1 K1 O3 C4 60.3(3) . . . . ? O3 K1 O4 C6 27.5(4) . . . . ? O2 K1 O4 C6 46.4(4) . . . . ? F2 K1 O4 C6 149.0(4) . . . . ? O5 K1 O4 C6 -138.8(4) . . . . ? F1 K1 O4 C6 135.7(4) . . . . ? O1 K1 O4 C6 -25.6(6) . . . . ? C11 K1 O4 C6 -96.4(4) . . . . ? C16 K1 O4 C6 -105.3(4) . . . . ? As1 K1 O4 C6 145.5(4) . . . . ? O3 K1 O4 C7 159.6(4) . . . . ? O2 K1 O4 C7 178.5(4) . . . . ? F2 K1 O4 C7 -78.9(4) . . . . ? O5 K1 O4 C7 -6.7(4) . . . . ? F1 K1 O4 C7 -92.3(4) . . . . ? O1 K1 O4 C7 106.4(5) . . . . ? C11 K1 O4 C7 35.7(4) . . . . ? C16 K1 O4 C7 26.8(4) . . . . ? As1 K1 O4 C7 -82.4(4) . . . . ? O3 K1 O5 C36 174.0(3) . . . . ? O4 K1 O5 C36 -172.6(4) . . . . ? F2 K1 O5 C36 -47.3(3) . . . . ? F1 K1 O5 C36 -94.4(3) . . . . ? O1 K1 O5 C36 25.4(4) . . . . ? C11 K1 O5 C36 43.7(3) . . . . ? C16 K1 O5 C36 51.2(3) . . . . ? As1 K1 O5 C36 -69.4(3) . . . . ? O3 K1 O5 C8 -42.2(4) . . . . ? O4 K1 O5 C8 -28.8(3) . . . . ? F2 K1 O5 C8 96.5(4) . . . . ? F1 K1 O5 C8 49.4(4) . . . . ? O1 K1 O5 C8 169.2(3) . . . . ? C11 K1 O5 C8 -172.5(4) . . . . ? C16 K1 O5 C8 -165.0(4) . . . . ? As1 K1 O5 C8 74.4(3) . . . . ? C26 O1 C1 C2 85.2(5) . . . . ? K1 O1 C1 C2 -71.7(4) . . . . ? C3 O2 C2 C1 -160.1(4) . . . . ? K1 O2 C2 C1 -13.9(5) . . . . ? O1 C1 C2 O2 65.1(5) . . . . ? C2 O2 C3 C4 -168.2(5) . . . . ? K1 O2 C3 C4 43.4(6) . . . . ? C5 O3 C4 C3 -171.2(5) . . . . ? K1 O3 C4 C3 49.3(5) . . . . ? O2 C3 C4 O3 -61.1(6) . . . . ? C4 O3 C5 C6 -173.6(5) . . . . ? K1 O3 C5 C6 -35.9(6) . . . . ? C7 O4 C6 C5 168.3(5) . . . . ? K1 O4 C6 C5 -57.4(5) . . . . ? O3 C5 C6 O4 62.5(6) . . . . ? C6 O4 C7 C8 170.8(5) . . . . ? K1 O4 C7 C8 39.9(5) . . . . ? C36 O5 C8 C7 -155.9(4) . . . . ? K1 O5 C8 C7 61.5(4) . . . . ? O4 C7 C8 O5 -66.8(5) . . . . ? O3 K1 C11 C16 -99.3(3) . . . . ? O2 K1 C11 C16 -167.7(3) . . . . ? O4 K1 C11 C16 -22.1(3) . . . . ? F2 K1 C11 C16 106.8(3) . . . . ? O5 K1 C11 C16 14.6(3) . . . . ? F1 K1 C11 C16 73.8(3) . . . . ? O1 K1 C11 C16 176.4(3) . . . . ? As1 K1 C11 C16 89.4(3) . . . . ? O3 K1 C11 C12 22.1(3) . . . . ? O2 K1 C11 C12 -46.3(3) . . . . ? O4 K1 C11 C12 99.3(3) . . . . ? F2 K1 C11 C12 -131.8(3) . . . . ? O5 K1 C11 C12 136.0(3) . . . . ? F1 K1 C11 C12 -164.9(3) . . . . ? O1 K1 C11 C12 -62.2(3) . . . . ? C16 K1 C11 C12 121.4(4) . . . . ? As1 K1 C11 C12 -149.2(3) . . . . ? C16 C11 C12 C13 -1.0(7) . . . . ? K1 C11 C12 C13 -81.6(4) . . . . ? C16 C11 C12 C21 177.8(4) . . . . ? K1 C11 C12 C21 97.2(4) . . . . ? C11 C12 C13 C14 2.9(7) . . . . ? C21 C12 C13 C14 -176.0(5) . . . . ? C12 C13 C14 C15 -1.4(8) . . . . ? C13 C14 C15 C16 -2.0(8) . . . . ? C12 C11 C16 C15 -2.2(7) . . . . ? K1 C11 C16 C15 88.8(4) . . . . ? C12 C11 C16 C31 177.0(4) . . . . ? K1 C11 C16 C31 -92.0(4) . . . . ? C12 C11 C16 K1 -91.0(4) . . . . ? C14 C15 C16 C11 3.7(7) . . . . ? C14 C15 C16 C31 -175.5(4) . . . . ? C14 C15 C16 K1 82.2(5) . . . . ? O3 K1 C16 C11 102.8(3) . . . . ? O2 K1 C16 C11 15.9(3) . . . . ? O4 K1 C16 C11 161.1(3) . . . . ? F2 K1 C16 C11 -75.2(3) . . . . ? O5 K1 C16 C11 -161.9(3) . . . . ? F1 K1 C16 C11 -122.1(3) . . . . ? O1 K1 C16 C11 -3.0(3) . . . . ? As1 K1 C16 C11 -98.8(3) . . . . ? O3 K1 C16 C15 -15.1(3) . . . . ? O2 K1 C16 C15 -101.9(3) . . . . ? O4 K1 C16 C15 43.3(3) . . . . ? F2 K1 C16 C15 166.9(3) . . . . ? O5 K1 C16 C15 80.2(3) . . . . ? F1 K1 C16 C15 120.0(3) . . . . ? O1 K1 C16 C15 -120.9(3) . . . . ? C11 K1 C16 C15 -117.9(4) . . . . ? As1 K1 C16 C15 143.3(3) . . . . ? O3 K1 C16 C31 -137.2(2) . . . . ? O2 K1 C16 C31 136.0(2) . . . . ? O4 K1 C16 C31 -78.8(3) . . . . ? F2 K1 C16 C31 44.8(3) . . . . ? O5 K1 C16 C31 -41.9(2) . . . . ? F1 K1 C16 C31 -2.1(3) . . . . ? O1 K1 C16 C31 117.1(3) . . . . ? C11 K1 C16 C31 120.1(4) . . . . ? As1 K1 C16 C31 21.3(3) . . . . ? C13 C12 C21 C22 -53.9(7) . . . . ? C11 C12 C21 C22 127.3(5) . . . . ? C13 C12 C21 C26 123.3(5) . . . . ? C11 C12 C21 C26 -55.6(7) . . . . ? C26 C21 C22 C23 -1.1(7) . . . . ? C12 C21 C22 C23 176.2(5) . . . . ? C21 C22 C23 C24 -1.0(8) . . . . ? C22 C23 C24 C25 1.5(8) . . . . ? C23 C24 C25 C26 0.2(7) . . . . ? C1 O1 C26 C25 2.5(7) . . . . ? K1 O1 C26 C25 146.1(4) . . . . ? C1 O1 C26 C21 -176.7(4) . . . . ? K1 O1 C26 C21 -33.1(6) . . . . ? C24 C25 C26 O1 178.5(4) . . . . ? C24 C25 C26 C21 -2.4(7) . . . . ? C22 C21 C26 O1 -178.1(4) . . . . ? C12 C21 C26 O1 4.7(6) . . . . ? C22 C21 C26 C25 2.8(7) . . . . ? C12 C21 C26 C25 -174.5(4) . . . . ? C11 C16 C31 C32 -59.2(6) . . . . ? C15 C16 C31 C32 120.0(5) . . . . ? K1 C16 C31 C32 -139.5(4) . . . . ? C11 C16 C31 C36 121.6(5) . . . . ? C15 C16 C31 C36 -59.2(6) . . . . ? K1 C16 C31 C36 41.3(4) . . . . ? C36 C31 C32 C33 1.6(7) . . . . ? C16 C31 C32 C33 -177.6(4) . . . . ? C31 C32 C33 C34 -0.7(7) . . . . ? C32 C33 C34 C35 -1.0(8) . . . . ? C33 C34 C35 C36 1.7(8) . . . . ? C8 O5 C36 C35 -15.2(7) . . . . ? K1 O5 C36 C35 125.5(4) . . . . ? C8 O5 C36 C31 166.1(4) . . . . ? K1 O5 C36 C31 -53.2(5) . . . . ? C34 C35 C36 O5 -179.4(4) . . . . ? C34 C35 C36 C31 -0.6(7) . . . . ? C32 C31 C36 O5 177.9(4) . . . . ? C16 C31 C36 O5 -2.9(6) . . . . ? C32 C31 C36 C35 -1.0(6) . . . . ? C16 C31 C36 C35 178.2(4) . . . . ? O1W K2 As2 F1A -110.3(8) . . . . ? F2A K2 As2 F1A 164.8(4) . . . . ? O3A K2 As2 F1A -79.3(2) . . . . ? O2A K2 As2 F1A -138.8(2) . . . . ? O4A K2 As2 F1A -19.4(2) . . . . ? O5A K2 As2 F1A 40.4(2) . . . . ? O1A K2 As2 F1A 164.1(2) . . . . ? C11A K2 As2 F1A 111.5(2) . . . . ? C16A K2 As2 F1A 85.3(2) . . . . ? O1W K2 As2 F4A -94.3(8) . . . . ? F2A K2 As2 F4A -179.2(4) . . . . ? O3A K2 As2 F4A -63.3(3) . . . . ? O2A K2 As2 F4A -122.8(3) . . . . ? O4A K2 As2 F4A -3.4(3) . . . . ? O5A K2 As2 F4A 56.4(3) . . . . ? O1A K2 As2 F4A -179.9(2) . . . . ? C11A K2 As2 F4A 127.5(3) . . . . ? C16A K2 As2 F4A 101.3(3) . . . . ? F1A K2 As2 F4A 16.0(3) . . . . ? O1W K2 As2 F2A 84.9(8) . . . . ? O3A K2 As2 F2A 115.9(3) . . . . ? O2A K2 As2 F2A 56.4(3) . . . . ? O4A K2 As2 F2A 175.8(3) . . . . ? O5A K2 As2 F2A -124.4(3) . . . . ? O1A K2 As2 F2A -0.7(3) . . . . ? C11A K2 As2 F2A -53.3(3) . . . . ? C16A K2 As2 F2A -79.5(3) . . . . ? F1A K2 As2 F2A -164.8(4) . . . . ? O1W K2 As2 F5A -13.6(7) . . . . ? F2A K2 As2 F5A -98.5(3) . . . . ? O3A K2 As2 F5A 17.41(14) . . . . ? O2A K2 As2 F5A -42.04(14) . . . . ? O4A K2 As2 F5A 77.29(14) . . . . ? O5A K2 As2 F5A 137.16(14) . . . . ? O1A K2 As2 F5A -99.14(13) . . . . ? C11A K2 As2 F5A -151.78(15) . . . . ? C16A K2 As2 F5A -178.01(14) . . . . ? F1A K2 As2 F5A 96.7(2) . . . . ? O1W K2 As2 F3A 71.7(8) . . . . ? F2A K2 As2 F3A -13.2(3) . . . . ? O3A K2 As2 F3A 102.73(18) . . . . ? O2A K2 As2 F3A 43.28(18) . . . . ? O4A K2 As2 F3A 162.61(18) . . . . ? O5A K2 As2 F3A -137.53(18) . . . . ? O1A K2 As2 F3A -13.82(18) . . . . ? C11A K2 As2 F3A -66.47(19) . . . . ? C16A K2 As2 F3A -92.69(19) . . . . ? F1A K2 As2 F3A -178.0(3) . . . . ? O1W K2 As2 F6A 164.5(7) . . . . ? F2A K2 As2 F6A 79.6(3) . . . . ? O3A K2 As2 F6A -164.54(13) . . . . ? O2A K2 As2 F6A 136.01(13) . . . . ? O4A K2 As2 F6A -104.66(13) . . . . ? O5A K2 As2 F6A -44.79(13) . . . . ? O1A K2 As2 F6A 78.91(13) . . . . ? C11A K2 As2 F6A 26.27(14) . . . . ? C16A K2 As2 F6A 0.04(14) . . . . ? F1A K2 As2 F6A -85.2(2) . . . . ? F4A As2 F1A K2 -171.21(18) . . . . ? F2A As2 F1A K2 8.7(2) . . . . ? F5A As2 F1A K2 -81.22(19) . . . . ? F6A As2 F1A K2 98.85(16) . . . . ? O1W K2 F1A As2 124.5(7) . . . . ? F2A K2 F1A As2 -7.54(19) . . . . ? O3A K2 F1A As2 103.2(2) . . . . ? O2A K2 F1A As2 42.4(2) . . . . ? O4A K2 F1A As2 158.0(3) . . . . ? O5A K2 F1A As2 -134.7(2) . . . . ? O1A K2 F1A As2 -18.5(3) . . . . ? C11A K2 F1A As2 -80.8(2) . . . . ? C16A K2 F1A As2 -103.8(2) . . . . ? F1A As2 F2A K2 -12.9(3) . . . . ? F5A As2 F2A K2 79.5(3) . . . . ? F3A As2 F2A K2 168.7(3) . . . . ? F6A As2 F2A K2 -102.8(3) . . . . ? O1W K2 F2A As2 -131.8(6) . . . . ? O3A K2 F2A As2 -68.5(3) . . . . ? O2A K2 F2A As2 -120.0(3) . . . . ? O4A K2 F2A As2 -4.4(3) . . . . ? O5A K2 F2A As2 55.6(3) . . . . ? O1A K2 F2A As2 179.3(3) . . . . ? C11A K2 F2A As2 131.5(3) . . . . ? C16A K2 F2A As2 107.7(3) . . . . ? F1A K2 F2A As2 9.0(2) . . . . ? O1W K2 O1A C26A 29.7(5) . . . . ? F2A K2 O1A C26A -174.7(4) . . . . ? O3A K2 O1A C26A 82.9(4) . . . . ? O2A K2 O1A C26A 106.7(4) . . . . ? O5A K2 O1A C26A -87.1(4) . . . . ? C11A K2 O1A C26A -61.0(3) . . . . ? C16A K2 O1A C26A -63.7(4) . . . . ? F1A K2 O1A C26A -166.7(3) . . . . ? As2 K2 O1A C26A -174.5(3) . . . . ? O1W K2 O1A C1A -112.6(4) . . . . ? F2A K2 O1A C1A 43.0(2) . . . . ? O3A K2 O1A C1A -59.4(2) . . . . ? O2A K2 O1A C1A -35.6(2) . . . . ? O5A K2 O1A C1A 130.6(2) . . . . ? C11A K2 O1A C1A 156.7(3) . . . . ? C16A K2 O1A C1A 154.0(2) . . . . ? F1A K2 O1A C1A 51.0(3) . . . . ? As2 K2 O1A C1A 43.2(2) . . . . ? O1W K2 O2A C3A -49.8(4) . . . . ? F2A K2 O2A C3A 136.8(3) . . . . ? O3A K2 O2A C3A 15.8(3) . . . . ? O4A K2 O2A C3A 36.4(3) . . . . ? O5A K2 O2A C3A 114.7(5) . . . . ? O1A K2 O2A C3A -139.4(3) . . . . ? C11A K2 O2A C3A -129.0(3) . . . . ? C16A K2 O2A C3A -126.2(3) . . . . ? F1A K2 O2A C3A 101.8(3) . . . . ? As2 K2 O2A C3A 118.6(3) . . . . ? O1W K2 O2A C2A 94.9(4) . . . . ? F2A K2 O2A C2A -78.5(3) . . . . ? O3A K2 O2A C2A 160.5(3) . . . . ? O4A K2 O2A C2A -178.9(3) . . . . ? O5A K2 O2A C2A -100.6(5) . . . . ? O1A K2 O2A C2A 5.3(3) . . . . ? C11A K2 O2A C2A 15.7(3) . . . . ? C16A K2 O2A C2A 18.5(4) . . . . ? F1A K2 O2A C2A -113.5(3) . . . . ? As2 K2 O2A C2A -96.7(3) . . . . ? O1W K2 O3A C4A 105.2(4) . . . . ? F2A K2 O3A C4A -41.3(3) . . . . ? O2A K2 O3A C4A 17.7(3) . . . . ? O4A K2 O3A C4A -141.7(3) . . . . ? O5A K2 O3A C4A -148.7(3) . . . . ? O1A K2 O3A C4A 40.9(3) . . . . ? C11A K2 O3A C4A 100.5(3) . . . . ? C16A K2 O3A C4A 145.4(3) . . . . ? F1A K2 O3A C4A -85.8(3) . . . . ? As2 K2 O3A C4A -61.0(3) . . . . ? O1W K2 O3A C5A -122.1(5) . . . . ? F2A K2 O3A C5A 91.4(3) . . . . ? O2A K2 O3A C5A 150.4(3) . . . . ? O4A K2 O3A C5A -9.0(3) . . . . ? O5A K2 O3A C5A -16.0(3) . . . . ? O1A K2 O3A C5A 173.6(3) . . . . ? C11A K2 O3A C5A -126.8(3) . . . . ? C16A K2 O3A C5A -82.0(4) . . . . ? F1A K2 O3A C5A 46.8(3) . . . . ? As2 K2 O3A C5A 71.6(3) . . . . ? O1W K2 O4A C6A 29.0(4) . . . . ? F2A K2 O4A C6A -125.4(3) . . . . ? O3A K2 O4A C6A -25.1(3) . . . . ? O2A K2 O4A C6A -45.7(3) . . . . ? O5A K2 O4A C6A 147.8(3) . . . . ? C11A K2 O4A C6A 116.5(3) . . . . ? C16A K2 O4A C6A 121.5(3) . . . . ? F1A K2 O4A C6A -136.2(3) . . . . ? As2 K2 O4A C6A -127.0(3) . . . . ? O1W K2 O4A C7A -100.8(4) . . . . ? F2A K2 O4A C7A 104.8(3) . . . . ? O3A K2 O4A C7A -154.9(3) . . . . ? O2A K2 O4A C7A -175.5(3) . . . . ? O5A K2 O4A C7A 18.0(3) . . . . ? C11A K2 O4A C7A -13.3(3) . . . . ? C16A K2 O4A C7A -8.3(3) . . . . ? F1A K2 O4A C7A 94.0(3) . . . . ? As2 K2 O4A C7A 103.2(3) . . . . ? O1W K2 O5A C36A -120.4(4) . . . . ? F2A K2 O5A C36A 55.1(3) . . . . ? O3A K2 O5A C36A 168.5(3) . . . . ? O2A K2 O5A C36A 76.3(6) . . . . ? O4A K2 O5A C36A 161.3(3) . . . . ? O1A K2 O5A C36A -22.1(3) . . . . ? C11A K2 O5A C36A -43.3(3) . . . . ? C16A K2 O5A C36A -51.5(3) . . . . ? F1A K2 O5A C36A 90.2(3) . . . . ? As2 K2 O5A C36A 72.4(3) . . . . ? O1W K2 O5A C8A 96.3(4) . . . . ? F2A K2 O5A C8A -88.2(3) . . . . ? O3A K2 O5A C8A 25.2(3) . . . . ? O2A K2 O5A C8A -66.9(6) . . . . ? O4A K2 O5A C8A 18.1(3) . . . . ? O1A K2 O5A C8A -165.3(3) . . . . ? C11A K2 O5A C8A 173.4(3) . . . . ? C16A K2 O5A C8A 165.2(3) . . . . ? F1A K2 O5A C8A -53.1(3) . . . . ? As2 K2 O5A C8A -70.8(3) . . . . ? C26A O1A C1A C2A -81.3(5) . . . . ? K2 O1A C1A C2A 68.9(3) . . . . ? C3A O2A C2A C1A 170.8(4) . . . . ? K2 O2A C2A C1A 25.3(4) . . . . ? O1A C1A C2A O2A -70.3(4) . . . . ? C2A O2A C3A C4A 165.6(4) . . . . ? K2 O2A C3A C4A -46.0(4) . . . . ? C5A O3A C4A C3A 176.9(4) . . . . ? K2 O3A C4A C3A -47.9(4) . . . . ? O2A C3A C4A O3A 62.4(5) . . . . ? C4A O3A C5A C6A 174.8(4) . . . . ? K2 O3A C5A C6A 40.3(5) . . . . ? C7A O4A C6A C5A -172.2(4) . . . . ? K2 O4A C6A C5A 56.5(4) . . . . ? O3A C5A C6A O4A -65.3(5) . . . . ? C6A O4A C7A C8A -179.9(4) . . . . ? K2 O4A C7A C8A -50.8(4) . . . . ? C36A O5A C8A C7A 167.4(4) . . . . ? K2 O5A C8A C7A -50.1(4) . . . . ? O4A C7A C8A O5A 66.6(5) . . . . ? O1W K2 C11A C16A 103.3(4) . . . . ? F2A K2 C11A C16A -109.4(3) . . . . ? O3A K2 C11A C16A 107.5(3) . . . . ? O2A K2 C11A C16A 175.1(2) . . . . ? O4A K2 C11A C16A 11.7(3) . . . . ? O5A K2 C11A C16A -15.9(2) . . . . ? O1A K2 C11A C16A -173.8(3) . . . . ? F1A K2 C11A C16A -65.2(3) . . . . ? As2 K2 C11A C16A -92.4(3) . . . . ? O1W K2 C11A C12A -17.1(4) . . . . ? F2A K2 C11A C12A 130.1(3) . . . . ? O3A K2 C11A C12A -13.0(4) . . . . ? O2A K2 C11A C12A 54.7(3) . . . . ? O4A K2 C11A C12A -108.7(3) . . . . ? O5A K2 C11A C12A -136.3(3) . . . . ? O1A K2 C11A C12A 65.8(3) . . . . ? C16A K2 C11A C12A -120.4(4) . . . . ? F1A K2 C11A C12A 174.3(3) . . . . ? As2 K2 C11A C12A 147.1(2) . . . . ? C16A C11A C12A C13A 2.0(6) . . . . ? K2 C11A C12A C13A 83.4(4) . . . . ? C16A C11A C12A C21A -179.0(4) . . . . ? K2 C11A C12A C21A -97.6(4) . . . . ? C11A C12A C13A C14A -2.7(7) . . . . ? C21A C12A C13A C14A 178.3(4) . . . . ? C12A C13A C14A C15A 1.0(7) . . . . ? C13A C14A C15A C16A 1.4(7) . . . . ? C14A C15A C16A C11A -2.1(7) . . . . ? C14A C15A C16A C31A 176.8(4) . . . . ? C14A C15A C16A K2 -79.8(4) . . . . ? C12A C11A C16A C15A 0.4(6) . . . . ? K2 C11A C16A C15A -89.9(4) . . . . ? C12A C11A C16A C31A -178.5(4) . . . . ? K2 C11A C16A C31A 91.2(4) . . . . ? C12A C11A C16A K2 90.3(4) . . . . ? O1W K2 C16A C15A 42.8(4) . . . . ? F2A K2 C16A C15A -165.1(3) . . . . ? O3A K2 C16A C15A 8.2(4) . . . . ? O2A K2 C16A C15A 112.4(3) . . . . ? O4A K2 C16A C15A -51.8(3) . . . . ? O5A K2 C16A C15A -80.8(3) . . . . ? O1A K2 C16A C15A 123.9(3) . . . . ? C11A K2 C16A C15A 118.8(4) . . . . ? F1A K2 C16A C15A -117.0(3) . . . . ? As2 K2 C16A C15A -143.5(3) . . . . ? O1W K2 C16A C11A -76.0(4) . . . . ? F2A K2 C16A C11A 76.1(3) . . . . ? O3A K2 C16A C11A -110.6(3) . . . . ? O2A K2 C16A C11A -6.4(3) . . . . ? O4A K2 C16A C11A -170.6(3) . . . . ? O5A K2 C16A C11A 160.4(3) . . . . ? O1A K2 C16A C11A 5.1(2) . . . . ? F1A K2 C16A C11A 124.2(3) . . . . ? As2 K2 C16A C11A 97.7(3) . . . . ? O1W K2 C16A C31A 165.6(4) . . . . ? F2A K2 C16A C31A -42.3(3) . . . . ? O3A K2 C16A C31A 131.1(2) . . . . ? O2A K2 C16A C31A -124.8(2) . . . . ? O4A K2 C16A C31A 71.1(3) . . . . ? O5A K2 C16A C31A 42.1(2) . . . . ? O1A K2 C16A C31A -113.3(3) . . . . ? C11A K2 C16A C31A -118.4(4) . . . . ? F1A K2 C16A C31A 5.8(3) . . . . ? As2 K2 C16A C31A -20.6(3) . . . . ? C11A C12A C21A C22A -132.2(5) . . . . ? C13A C12A C21A C22A 46.8(6) . . . . ? C11A C12A C21A C26A 52.0(6) . . . . ? C13A C12A C21A C26A -129.0(5) . . . . ? C26A C21A C22A C23A -1.5(7) . . . . ? C12A C21A C22A C23A -177.4(4) . . . . ? C21A C22A C23A C24A 2.2(8) . . . . ? C22A C23A C24A C25A 0.0(8) . . . . ? C23A C24A C25A C26A -2.7(7) . . . . ? C1A O1A C26A C25A -4.8(6) . . . . ? K2 O1A C26A C25A -141.1(3) . . . . ? C1A O1A C26A C21A 175.1(4) . . . . ? K2 O1A C26A C21A 38.8(5) . . . . ? C24A C25A C26A O1A -176.8(4) . . . . ? C24A C25A C26A C21A 3.3(7) . . . . ? C22A C21A C26A O1A 178.9(4) . . . . ? C12A C21A C26A O1A -5.2(6) . . . . ? C22A C21A C26A C25A -1.2(7) . . . . ? C12A C21A C26A C25A 174.7(4) . . . . ? C15A C16A C31A C32A -117.1(5) . . . . ? C11A C16A C31A C32A 61.8(6) . . . . ? K2 C16A C31A C32A 140.1(4) . . . . ? C15A C16A C31A C36A 63.1(6) . . . . ? C11A C16A C31A C36A -118.0(5) . . . . ? K2 C16A C31A C36A -39.8(4) . . . . ? C36A C31A C32A C33A -0.7(7) . . . . ? C16A C31A C32A C33A 179.4(4) . . . . ? C31A C32A C33A C34A 1.3(7) . . . . ? C32A C33A C34A C35A -0.7(7) . . . . ? C33A C34A C35A C36A -0.4(7) . . . . ? C8A O5A C36A C35A 18.6(6) . . . . ? K2 O5A C36A C35A -123.5(4) . . . . ? C8A O5A C36A C31A -162.7(4) . . . . ? K2 O5A C36A C31A 55.2(4) . . . . ? C34A C35A C36A O5A 179.6(4) . . . . ? C34A C35A C36A C31A 1.0(7) . . . . ? C32A C31A C36A O5A -179.2(4) . . . . ? C16A C31A C36A O5A 0.7(6) . . . . ? C32A C31A C36A C35A -0.5(6) . . . . ? C16A C31A C36A C35A 179.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.916 _diffrn_reflns_theta_full 66.63 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 1.150 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.090