#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240604.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240604 loop_ _publ_author_name 'Prohens, Rafel' 'Barbas, Rafael' 'Bofill, Lidia' 'de Sande, Dafne' 'Font-Bardia, Merce' _publ_section_title ; Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00704H _journal_year 2020 _chemical_absolute_configuration rm _chemical_formula_moiety '4(C29 H50 O), C7 H8 O, H2 O' _chemical_formula_sum 'C123 H210 O6' _chemical_formula_weight 1784.90 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2020-05-29 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 84.846(9) _cell_angle_beta 86.089(8) _cell_angle_gamma 88.219(9) _cell_formula_units_Z 1 _cell_length_a 7.597(3) _cell_length_b 9.730(4) _cell_length_c 37.763(14) _cell_measurement_reflns_used 9845 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.18 _cell_measurement_theta_min 2.28 _cell_volume 2772.8(19) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.929 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.1114 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.929 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 43250 _diffrn_reflns_point_group_measured_fraction_full 0.915 _diffrn_reflns_point_group_measured_fraction_max 0.848 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.879 _diffrn_reflns_theta_min 2.171 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.063 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.5118 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.069 _exptl_crystal_description prism _exptl_crystal_F_000 996 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.613 _refine_diff_density_min -0.548 _refine_diff_density_rms 0.039 _refine_ls_abs_structure_details ; Flack x determined using 4511 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.3(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.907 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 992 _refine_ls_number_reflns 20328 _refine_ls_number_restraints 34 _refine_ls_restrained_S_all 0.919 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.0964 _reflns_Friedel_coverage 0.826 _reflns_Friedel_fraction_full 0.846 _reflns_Friedel_fraction_max 0.767 _reflns_number_gt 13964 _reflns_number_total 20328 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00704h2.cif _cod_data_source_block mo_023tb138_0m_ab _cod_database_code 7240604 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL mo_023TB138_0m_a.res in P1 mo_023tb138_0m_ab.res created by SHELXL-2018/1 at 21:22:26 on 24-Apr-2020 REM Old TITL mo_023TB138_0m in P1 REM SHELXT solution in P1 REM R1 0.209, Rweak 0.157, Alpha 0.000, Orientation as input REM Flack x = 0.167 ( 0.753 ) from Parsons' quotients REM Formula found by SHELXT: C111 O7 CELL 0.71073 7.5971 9.7299 37.7633 84.846 86.089 88.219 ZERR 1.000 0.0029 0.0039 0.0142 0.009 0.008 0.009 LATT -1 SFAC C H O UNIT 123 210 6 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 L.S. 10 BOND $H ACTA MERG 0 FMAP 2 PLAN 40 REM EADP c19c c20c c21c c22c c23c c24c c25c c26c REM EADP c19d c20d c21d c22d c23d c24d c25d c26d EADP c18a > c26a EADP c18b > c26b DFIX 1.54 0.01 c21c c22c c22c c23c c22c c24c DFIX 2.5 0.01 c21c c23c c21c c24c DFIX 1.54 0.01 c21c c25c c25c c26c DFIX 2.5 0.01 c26c c21c DFIX 2.5 0.01 c25c c22c DFIX 2.5 0.01 c25c c20c DFIX 1.54 0.01 c21d c22d c22d c23d c22d c24d DFIX 2.5 0.01 c21d c23d c21d c24d DFIX 1.54 0.01 c21d c25d c25d c26d DFIX 2.5 0.01 c26d c21d DFIX 2.5 0.01 c25d c22d DFIX 0.83 o1w h1wa DFIX 0.83 0.01 o1w h1wb DFIX 1.3 0.01 h1wa h1wb DELU 0.001 c17a c18a DELU 0.001 c18a c29a DELU 0.001 c18c c19c DELU 0.001 c18d c19d DELU 0.001 c17b c18b DELU 0.001 c18b c29b DELU 0.001 c21d c22d DELU 0.001 c22d c23d EADP c1 > c7 DFIX 2.2 0.01 h1bo h1co WGHT 0.000000 FVAR 3.15117 O1 3 0.590863 0.403668 0.469262 11.00000 0.02661 0.02143 = 0.04334 -0.00659 0.01356 -0.00328 AFIX 83 H1O 2 0.673669 0.436890 0.455576 11.00000 -1.20000 AFIX 0 C1 1 0.607965 0.258918 0.472511 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 23 H1AA 2 0.685051 0.228605 0.491990 11.00000 -1.20000 H1BA 2 0.663016 0.226849 0.450091 11.00000 -1.20000 AFIX 0 C2 1 0.428303 0.196928 0.480407 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 C3 1 0.282405 0.253266 0.465077 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 43 H3 2 0.294390 0.335555 0.449643 11.00000 -1.20000 AFIX 0 C4 1 0.117026 0.195582 0.471044 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 43 H4 2 0.018346 0.237075 0.459699 11.00000 -1.20000 AFIX 0 C5 1 0.098205 0.075019 0.494108 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 43 H5 2 -0.014191 0.034946 0.499140 11.00000 -1.20000 AFIX 0 C6 1 0.244210 0.015691 0.509309 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 43 H6 2 0.231867 -0.068318 0.524044 11.00000 -1.20000 AFIX 0 C7 1 0.410395 0.074374 0.503900 11.00000 0.02612 0.02269 = 0.03459 -0.00610 0.00068 0.00097 AFIX 43 H7 2 0.508690 0.033760 0.515547 11.00000 -1.20000 AFIX 0 O1A 3 0.834776 0.824764 0.528255 11.00000 0.02957 0.03306 = 0.02784 -0.00707 -0.00434 -0.00036 AFIX 147 H1AO 2 0.751924 0.808890 0.515678 11.00000 -1.20000 AFIX 0 C1A 1 0.794270 0.769021 0.564393 11.00000 0.02906 0.02419 = 0.03969 -0.00960 0.00237 -0.01028 AFIX 13 H1A 2 0.770818 0.668422 0.564483 11.00000 -1.20000 AFIX 0 C2A 1 0.634359 0.840046 0.580971 11.00000 0.02846 0.03479 = 0.02142 -0.00410 -0.00247 -0.00354 AFIX 23 H2A 2 0.529545 0.820992 0.568166 11.00000 -1.20000 H2B 2 0.651130 0.941033 0.578409 11.00000 -1.20000 AFIX 0 C3A 1 0.601568 0.791259 0.620605 11.00000 0.01838 0.02621 = 0.03065 -0.00092 -0.00444 -0.00232 C4A 1 0.755525 0.792666 0.643340 11.00000 0.01940 0.02408 = 0.03456 -0.01328 0.00640 -0.00006 C5A 1 0.919943 0.727890 0.624227 11.00000 0.01765 0.03955 = 0.03615 -0.00353 -0.00361 0.01219 AFIX 23 H5A 2 1.025012 0.744653 0.637213 11.00000 -1.20000 H5B 2 0.905853 0.626797 0.625145 11.00000 -1.20000 AFIX 0 C6A 1 0.952178 0.785561 0.584953 11.00000 0.01849 0.03063 = 0.02942 -0.00399 0.00324 0.00882 AFIX 23 H6A 2 0.979925 0.884633 0.583954 11.00000 -1.20000 H6B 2 1.054964 0.736407 0.573926 11.00000 -1.20000 AFIX 0 C7A 1 0.437748 0.759810 0.633820 11.00000 0.02241 0.02456 = 0.03723 -0.00162 -0.00874 0.00462 AFIX 43 H7A 2 0.345277 0.770493 0.618006 11.00000 -1.20000 AFIX 0 C8A 1 0.390933 0.708923 0.671891 11.00000 0.00925 0.02151 = 0.03890 -0.00639 0.00064 0.00219 AFIX 23 H8A 2 0.368141 0.608915 0.673161 11.00000 -1.20000 H8B 2 0.280473 0.756400 0.680110 11.00000 -1.20000 AFIX 0 C9A 1 0.535119 0.732519 0.697230 11.00000 0.01457 0.01591 = 0.03595 -0.01176 0.00057 -0.00134 AFIX 13 H9A 2 0.527665 0.830930 0.703000 11.00000 -1.20000 AFIX 0 C10A 1 0.719704 0.702703 0.679700 11.00000 0.01177 0.01578 = 0.03485 -0.00534 -0.00040 0.00449 AFIX 13 H10A 2 0.719159 0.604814 0.673601 11.00000 -1.20000 AFIX 0 C11A 1 0.510285 0.637895 0.732178 11.00000 0.01528 0.01409 = 0.03904 -0.00056 -0.00308 -0.00008 AFIX 13 H11A 2 0.529060 0.541588 0.725153 11.00000 -1.20000 AFIX 0 C12A 1 0.646259 0.655000 0.759473 11.00000 0.01900 0.01066 = 0.04002 -0.00617 0.00046 0.00026 C13A 1 0.829954 0.617837 0.741192 11.00000 0.02274 0.03094 = 0.03666 -0.00611 -0.00059 -0.00268 AFIX 23 H13A 2 0.924201 0.633560 0.757123 11.00000 -1.20000 H13B 2 0.834765 0.519103 0.736656 11.00000 -1.20000 AFIX 0 C14A 1 0.859815 0.707780 0.705825 11.00000 0.01357 0.04425 = 0.04087 -0.00494 0.00009 -0.00352 AFIX 23 H14A 2 0.870014 0.804770 0.711255 11.00000 -1.20000 H14B 2 0.974096 0.679248 0.694148 11.00000 -1.20000 AFIX 0 C15A 1 0.330240 0.638850 0.753510 11.00000 0.01973 0.01657 = 0.03592 -0.00356 0.00108 0.00205 AFIX 23 H15A 2 0.243667 0.584083 0.742715 11.00000 -1.20000 H15B 2 0.282600 0.734168 0.755009 11.00000 -1.20000 AFIX 0 C16A 1 0.376390 0.569825 0.791545 11.00000 0.03254 0.02778 = 0.03166 -0.00443 0.00337 -0.00542 AFIX 23 H16A 2 0.334860 0.630066 0.810350 11.00000 -1.20000 H16B 2 0.319072 0.479534 0.796590 11.00000 -1.20000 AFIX 0 C17A 1 0.578313 0.550721 0.790478 11.00000 0.03857 0.01061 = 0.04434 -0.00556 0.00598 0.00263 AFIX 13 H17A 2 0.606270 0.456442 0.782724 11.00000 -1.20000 AFIX 0 C18A 1 0.650139 0.553410 0.827707 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 13 H18A 2 0.612476 0.643319 0.837122 11.00000 -1.20000 AFIX 0 C19A 1 0.575567 0.435683 0.854289 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 23 H19A 2 0.448106 0.427595 0.851142 11.00000 -1.20000 H19B 2 0.635019 0.347472 0.848727 11.00000 -1.20000 AFIX 0 C20A 1 0.600501 0.458915 0.893421 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 23 H20A 2 0.726198 0.479251 0.895342 11.00000 -1.20000 H20B 2 0.530620 0.542564 0.899145 11.00000 -1.20000 AFIX 0 C21A 1 0.551936 0.346004 0.921283 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 13 H21A 2 0.646224 0.273611 0.917710 11.00000 -1.20000 AFIX 0 C22A 1 0.380742 0.270125 0.918451 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 13 H22A 2 0.385598 0.235386 0.894263 11.00000 -1.20000 AFIX 0 C23A 1 0.223675 0.367161 0.921143 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 33 H23A 2 0.241489 0.447487 0.903805 11.00000 -1.50000 H23B 2 0.117424 0.319666 0.916144 11.00000 -1.50000 H23C 2 0.209637 0.397636 0.945236 11.00000 -1.50000 AFIX 0 C24A 1 0.350210 0.150023 0.944890 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 137 H24A 2 0.239772 0.106715 0.940606 11.00000 -1.50000 H24B 2 0.342270 0.180886 0.968959 11.00000 -1.50000 H24C 2 0.448376 0.082967 0.942606 11.00000 -1.50000 AFIX 0 C25A 1 0.576189 0.387758 0.960187 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 23 H25A 2 0.486185 0.459995 0.965594 11.00000 -1.20000 H25B 2 0.551511 0.306177 0.977222 11.00000 -1.20000 AFIX 0 C26A 1 0.744364 0.437169 0.966463 11.00000 0.08013 0.07924 = 0.05067 -0.00710 -0.00311 -0.01634 AFIX 33 H26A 2 0.744513 0.459778 0.991232 11.00000 -1.20000 H26B 2 0.835044 0.365741 0.962076 11.00000 -1.20000 H26C 2 0.769506 0.520059 0.950410 11.00000 -1.20000 AFIX 0 C27A 1 0.789946 0.942709 0.649744 11.00000 0.06114 0.01884 = 0.03569 -0.00277 0.00725 -0.01196 AFIX 137 H27A 2 0.797025 0.999338 0.626906 11.00000 -1.50000 H27B 2 0.901468 0.946754 0.661166 11.00000 -1.50000 H27C 2 0.693333 0.977872 0.665249 11.00000 -1.50000 AFIX 0 C28A 1 0.641742 0.801910 0.771795 11.00000 0.05251 0.01578 = 0.03559 -0.00900 -0.00424 -0.00226 AFIX 137 H28A 2 0.661892 0.869016 0.751069 11.00000 -1.50000 H28B 2 0.734214 0.809204 0.788350 11.00000 -1.50000 H28C 2 0.526247 0.820928 0.783801 11.00000 -1.50000 AFIX 0 C29A 1 0.855780 0.542772 0.826214 11.00000 0.07659 0.03409 = 0.02536 0.00683 -0.01933 -0.00689 AFIX 137 H29A 2 0.896623 0.462962 0.813527 11.00000 -1.50000 H29B 2 0.895185 0.531602 0.850505 11.00000 -1.50000 H29C 2 0.904716 0.627067 0.813671 11.00000 -1.50000 AFIX 0 O1B 3 0.373077 0.554059 0.509670 11.00000 0.02515 0.02251 = 0.03881 -0.00600 0.00439 0.00264 AFIX 147 H1BO 2 0.433039 0.495089 0.498805 11.00000 -1.20000 AFIX 0 EADP c1b > c6B C1B 1 0.342587 0.504196 0.546155 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 AFIX 13 H1B 2 0.333292 0.585736 0.560579 11.00000 -1.20000 AFIX 0 C2B 1 0.492154 0.408832 0.560005 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 AFIX 23 H2C 2 0.605458 0.457172 0.555892 11.00000 -1.20000 H2D 2 0.501409 0.325500 0.546689 11.00000 -1.20000 AFIX 0 C3B 1 0.458186 0.365536 0.600174 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 C4B 1 0.275490 0.302640 0.611149 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 C5B 1 0.130094 0.388026 0.592373 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 AFIX 23 H5C 2 0.019982 0.335224 0.595570 11.00000 -1.20000 H5D 2 0.108207 0.474037 0.604310 11.00000 -1.20000 AFIX 0 C6B 1 0.169290 0.426393 0.552854 11.00000 0.01602 0.02916 = 0.03665 -0.00792 -0.00179 0.00027 AFIX 23 H6C 2 0.071413 0.485137 0.543404 11.00000 -1.20000 H6D 2 0.177956 0.341612 0.540109 11.00000 -1.20000 AFIX 0 C7B 1 0.590969 0.346181 0.621226 11.00000 0.02128 0.06115 = 0.04783 0.00777 -0.00443 -0.01366 AFIX 43 H7B 2 0.707661 0.356385 0.610765 11.00000 -1.20000 AFIX 0 C8B 1 0.567530 0.309320 0.660376 11.00000 0.01492 0.02699 = 0.04007 -0.01047 -0.00450 0.00811 AFIX 23 H8C 2 0.572975 0.394712 0.672632 11.00000 -1.20000 H8D 2 0.667643 0.248186 0.667715 11.00000 -1.20000 AFIX 0 C9B 1 0.396380 0.237843 0.673032 11.00000 0.02298 0.01485 = 0.03502 -0.00805 -0.00698 0.00121 AFIX 13 H9B 2 0.408785 0.138588 0.668124 11.00000 -1.20000 AFIX 0 C10B 1 0.244360 0.305189 0.652210 11.00000 0.00858 0.01866 = 0.03058 -0.00731 -0.00656 0.00495 AFIX 13 H10B 2 0.240697 0.404811 0.656890 11.00000 -1.20000 AFIX 0 C11B 1 0.353063 0.245268 0.712256 11.00000 0.01505 0.00930 = 0.04386 -0.00791 -0.00729 0.00539 AFIX 13 H11B 2 0.334696 0.345693 0.715503 11.00000 -1.20000 AFIX 0 C12B 1 0.180898 0.176684 0.727254 11.00000 0.01686 0.01477 = 0.03433 -0.01044 -0.00642 -0.00162 C13B 1 0.034475 0.251697 0.707635 11.00000 0.01132 0.02911 = 0.03182 -0.00492 -0.00337 -0.00141 AFIX 23 H13C 2 0.027012 0.348913 0.713522 11.00000 -1.20000 H13D 2 -0.079309 0.208573 0.715724 11.00000 -1.20000 AFIX 0 C14B 1 0.064704 0.248142 0.666743 11.00000 0.01096 0.02843 = 0.03694 -0.00824 -0.00560 0.00281 AFIX 23 H14C 2 0.057270 0.151712 0.660659 11.00000 -1.20000 H14D 2 -0.030261 0.303126 0.655009 11.00000 -1.20000 AFIX 0 C15B 1 0.492919 0.192691 0.738349 11.00000 0.01803 0.02096 = 0.04580 -0.00256 -0.00937 0.00658 AFIX 23 H15C 2 0.587151 0.260562 0.738597 11.00000 -1.20000 H15D 2 0.546746 0.103544 0.731951 11.00000 -1.20000 AFIX 0 C16B 1 0.385517 0.175365 0.774989 11.00000 0.03275 0.01988 = 0.03644 0.00041 -0.01030 0.00552 AFIX 23 H16C 2 0.404280 0.081059 0.786507 11.00000 -1.20000 H16D 2 0.424065 0.242453 0.790917 11.00000 -1.20000 AFIX 0 C17B 1 0.189917 0.200879 0.768161 11.00000 0.03599 0.01593 = 0.02929 -0.00286 -0.01098 0.01087 AFIX 13 H17B 2 0.163730 0.301238 0.770339 11.00000 -1.20000 AFIX 0 C18B 1 0.064394 0.119923 0.796138 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 13 H18B 2 0.096394 0.019619 0.795621 11.00000 -1.20000 AFIX 0 C19B 1 0.094800 0.160281 0.833338 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 23 H19C 2 0.082949 0.262020 0.832914 11.00000 -1.20000 H19D 2 0.218194 0.134542 0.838446 11.00000 -1.20000 AFIX 0 C20B 1 -0.028056 0.096570 0.864760 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 23 H20C 2 0.008410 0.128572 0.887252 11.00000 -1.20000 H20D 2 -0.150356 0.131090 0.861494 11.00000 -1.20000 AFIX 0 C21B 1 -0.026133 -0.062175 0.868192 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 13 H21B 2 -0.044140 -0.091824 0.844047 11.00000 -1.20000 AFIX 0 C22B 1 -0.177927 -0.119716 0.893362 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 13 H22B 2 -0.164000 -0.222524 0.894492 11.00000 -1.20000 AFIX 0 C23B 1 -0.172066 -0.080931 0.931704 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 137 H23D 2 -0.175821 0.019798 0.931818 11.00000 -1.50000 H23E 2 -0.062844 -0.118269 0.941635 11.00000 -1.50000 H23F 2 -0.273786 -0.119521 0.946176 11.00000 -1.50000 AFIX 0 C24B 1 -0.362189 -0.084614 0.880577 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 137 H24D 2 -0.394974 0.010870 0.884973 11.00000 -1.50000 H24E 2 -0.447673 -0.147169 0.893570 11.00000 -1.50000 H24F 2 -0.361912 -0.095064 0.855003 11.00000 -1.50000 AFIX 0 C25B 1 0.155555 -0.116198 0.878198 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 23 H25C 2 0.184421 -0.074163 0.899942 11.00000 -1.20000 H25D 2 0.242919 -0.083715 0.858841 11.00000 -1.20000 AFIX 0 C26B 1 0.178550 -0.272918 0.884981 11.00000 0.03477 0.05157 = 0.05450 0.00290 -0.00671 0.00106 AFIX 137 H26D 2 0.149470 -0.316639 0.863803 11.00000 -1.50000 H26E 2 0.099752 -0.306268 0.905362 11.00000 -1.50000 H26F 2 0.301158 -0.296234 0.890121 11.00000 -1.50000 AFIX 0 C27B 1 0.278540 0.151909 0.599536 11.00000 0.04274 0.02339 = 0.03839 -0.01318 -0.00423 -0.00248 AFIX 137 H27D 2 0.327486 0.151833 0.574847 11.00000 -1.50000 H27E 2 0.158070 0.117555 0.601359 11.00000 -1.50000 H27F 2 0.351971 0.092081 0.615142 11.00000 -1.50000 AFIX 0 C28B 1 0.184602 0.022269 0.723139 11.00000 0.03587 0.01523 = 0.03595 -0.01278 0.00254 -0.00108 AFIX 137 H28D 2 0.201481 0.006966 0.697821 11.00000 -1.50000 H28E 2 0.072690 -0.017107 0.733032 11.00000 -1.50000 H28F 2 0.282017 -0.022383 0.735918 11.00000 -1.50000 AFIX 0 C29B 1 -0.127956 0.138423 0.788059 11.00000 0.03050 0.02928 = 0.03658 -0.00082 -0.00314 0.00385 AFIX 137 H29D 2 -0.162303 0.236466 0.787554 11.00000 -1.50000 H29E 2 -0.201178 0.085775 0.806560 11.00000 -1.50000 H29F 2 -0.144804 0.104995 0.764836 11.00000 -1.50000 AFIX 0 O1C 3 0.581857 0.775752 0.484429 11.00000 0.03445 0.01911 = 0.03458 -0.00502 -0.00449 -0.00162 AFIX 83 H1CO 2 0.539759 0.699082 0.492069 11.00000 -1.20000 AFIX 0 C1C 1 0.592141 0.788220 0.446095 11.00000 0.03241 0.01729 = 0.02534 -0.00199 -0.00193 0.00260 AFIX 13 H1C 2 0.639077 0.699179 0.437452 11.00000 -1.20000 AFIX 0 C2C 1 0.717775 0.900892 0.432951 11.00000 0.01310 0.02518 = 0.03860 0.00157 -0.01062 0.00165 AFIX 23 H2E 2 0.836794 0.873903 0.440716 11.00000 -1.20000 H2F 2 0.679734 0.986187 0.444080 11.00000 -1.20000 AFIX 0 C3C 1 0.729047 0.931305 0.392960 11.00000 0.01429 0.01626 = 0.04349 -0.00336 -0.00649 -0.00291 EADP c4c c5c C4C 1 0.552741 0.951703 0.374687 11.00000 0.01294 0.03180 = 0.03639 -0.01189 -0.00015 -0.00238 C5C 1 0.427285 0.836568 0.391019 11.00000 0.01294 0.03180 = 0.03639 -0.01189 -0.00015 -0.00238 AFIX 23 H5E 2 0.308270 0.856780 0.382387 11.00000 -1.20000 H5F 2 0.469875 0.747643 0.382330 11.00000 -1.20000 AFIX 0 C6C 1 0.412377 0.820865 0.431605 11.00000 0.02578 0.03909 = 0.03376 -0.00606 0.00656 -0.01276 AFIX 23 H6E 2 0.363166 0.907447 0.440625 11.00000 -1.20000 H6F 2 0.330801 0.745694 0.440053 11.00000 -1.20000 AFIX 0 C7C 1 0.885991 0.943087 0.374180 11.00000 0.01739 0.03031 = 0.04836 -0.00848 -0.01247 0.00076 AFIX 43 H7C 2 0.989345 0.929638 0.387010 11.00000 -1.20000 AFIX 0 C8C 1 0.910195 0.975786 0.334593 11.00000 0.03002 0.02200 = 0.04162 -0.00662 0.00662 -0.00088 AFIX 23 H8E 2 0.956582 0.892043 0.323695 11.00000 -1.20000 H8F 2 0.999866 1.047825 0.329479 11.00000 -1.20000 AFIX 0 C9C 1 0.740952 1.025934 0.316920 11.00000 0.01636 0.01815 = 0.04381 -0.01291 0.00140 0.00241 AFIX 13 H9C 2 0.718515 1.124985 0.321310 11.00000 -1.20000 AFIX 0 C10C 1 0.583293 0.942374 0.333946 11.00000 0.02933 0.01505 = 0.03159 -0.00710 -0.00228 -0.00012 AFIX 13 H10C 2 0.615948 0.843539 0.330950 11.00000 -1.20000 AFIX 0 C11C 1 0.757037 1.015746 0.276711 11.00000 0.02910 0.01439 = 0.04683 -0.00520 -0.00059 -0.00189 AFIX 13 H11C 2 0.773355 0.915042 0.273627 11.00000 -1.20000 AFIX 0 C12C 1 0.590570 1.063135 0.256557 11.00000 0.03141 0.01434 = 0.03436 -0.00574 0.00057 0.00304 C13C 1 0.441655 0.969879 0.273701 11.00000 0.00785 0.03478 = 0.03430 -0.00043 -0.00092 0.00044 AFIX 23 H13E 2 0.329411 1.000213 0.263226 11.00000 -1.20000 H13F 2 0.468016 0.873819 0.267933 11.00000 -1.20000 AFIX 0 C14C 1 0.418432 0.972480 0.313885 11.00000 0.01127 0.03318 = 0.04586 -0.00902 -0.00519 -0.00151 AFIX 23 H14F 2 0.370705 1.064700 0.319252 11.00000 -1.20000 H14E 2 0.328999 0.904115 0.323136 11.00000 -1.20000 AFIX 0 C15C 1 0.909570 1.085534 0.254404 11.00000 0.02356 0.02708 = 0.05075 -0.00245 0.00328 0.00084 AFIX 23 H15F 2 1.021208 1.031780 0.257351 11.00000 -1.20000 H15E 2 0.924979 1.180127 0.261207 11.00000 -1.20000 AFIX 0 C16C 1 0.853848 1.088820 0.215389 11.00000 0.05271 0.03137 = 0.03530 -0.00480 0.01203 0.00175 AFIX 23 H16E 2 0.863062 1.183194 0.203326 11.00000 -1.20000 H16F 2 0.930136 1.025235 0.201703 11.00000 -1.20000 AFIX 0 C17C 1 0.661372 1.042552 0.218296 11.00000 0.04983 0.02165 = 0.03282 0.00013 -0.00040 0.00610 AFIX 13 H17C 2 0.665241 0.940807 0.216130 11.00000 -1.20000 AFIX 0 C18C 1 0.553926 1.110082 0.186925 11.00000 0.06166 0.03203 = 0.04935 -0.00512 -0.01425 -0.01230 AFIX 13 H18C 2 0.564305 1.212253 0.187015 11.00000 -1.20000 AFIX 0 C19C 1 0.641503 1.070829 0.151239 11.00000 0.10510 0.10174 = 0.04826 -0.00522 0.00242 -0.00614 AFIX 23 H19E 2 0.762607 1.106792 0.148937 11.00000 -1.20000 H19F 2 0.652700 0.968895 0.152468 11.00000 -1.20000 AFIX 0 C20C 1 0.553960 1.118780 0.117934 11.00000 0.16625 0.15142 = 0.07467 0.01027 -0.00391 0.00186 AFIX 23 H20E 2 0.628940 1.088066 0.097501 11.00000 -1.20000 H20F 2 0.440552 1.070958 0.118466 11.00000 -1.20000 AFIX 0 C21C 1 0.518220 1.264945 0.111052 11.00000 0.19795 0.13073 = 0.08035 -0.00922 -0.00677 -0.01963 AFIX 13 H21C 2 0.480019 1.300657 0.134456 11.00000 -1.20000 AFIX 0 C22C 1 0.380330 1.322122 0.083815 11.00000 0.17008 0.15501 = 0.10063 0.00469 -0.01087 -0.01907 AFIX 13 H22C 2 0.384028 1.425191 0.081771 11.00000 -1.20000 AFIX 0 C23C 1 0.185862 1.278757 0.098946 11.00000 0.21098 0.15616 = 0.10496 0.01686 -0.00810 -0.00217 AFIX 137 H23G 2 0.098434 1.329619 0.084591 11.00000 -1.50000 H23H 2 0.167098 1.300730 0.123765 11.00000 -1.50000 H23I 2 0.173116 1.179401 0.097734 11.00000 -1.50000 AFIX 0 C24C 1 0.428506 1.275681 0.048452 11.00000 0.19292 0.17715 = 0.09023 0.00725 0.00694 0.01942 AFIX 137 H24G 2 0.431308 1.174567 0.049974 11.00000 -1.50000 H24H 2 0.545246 1.309818 0.039944 11.00000 -1.50000 H24I 2 0.341139 1.311642 0.031821 11.00000 -1.50000 AFIX 0 C25C 1 0.699825 1.327400 0.099132 11.00000 0.14449 0.13450 = 0.13552 0.01099 -0.00084 -0.00589 AFIX 23 H25E 2 0.763161 1.270253 0.081698 11.00000 -1.20000 H25F 2 0.772000 1.328171 0.119970 11.00000 -1.20000 AFIX 0 C26C 1 0.673276 1.476644 0.081962 11.00000 0.22076 0.16705 = 0.10134 0.01053 0.01935 -0.00634 AFIX 33 H26G 2 0.788480 1.515955 0.074437 11.00000 -1.50000 H26H 2 0.602867 1.475299 0.061202 11.00000 -1.50000 H26I 2 0.611686 1.533084 0.099386 11.00000 -1.50000 AFIX 0 C27C 1 0.472890 1.094452 0.383307 11.00000 0.04716 0.03375 = 0.03411 -0.01558 -0.00758 0.02096 AFIX 137 H27G 2 0.537381 1.167564 0.368825 11.00000 -1.50000 H27H 2 0.482468 1.105843 0.408621 11.00000 -1.50000 H27I 2 0.348360 1.100157 0.377923 11.00000 -1.50000 AFIX 0 C28C 1 0.544206 1.214852 0.260864 11.00000 0.04158 0.02699 = 0.03546 -0.00603 -0.00960 0.00748 AFIX 137 H28G 2 0.649379 1.270196 0.254805 11.00000 -1.50000 H28H 2 0.501809 1.225305 0.285596 11.00000 -1.50000 H28I 2 0.451681 1.246405 0.244953 11.00000 -1.50000 AFIX 0 C29C 1 0.354836 1.080279 0.190581 11.00000 0.04987 0.05354 = 0.03605 0.00700 -0.01532 -0.00513 AFIX 137 H29G 2 0.298230 1.124323 0.169769 11.00000 -1.50000 H29H 2 0.301418 1.117222 0.212224 11.00000 -1.50000 H29I 2 0.338456 0.980368 0.192071 11.00000 -1.50000 AFIX 0 O1D 3 0.905668 0.489963 0.440950 11.00000 0.02042 0.02685 = 0.03306 -0.00862 0.00131 -0.00013 AFIX 147 H1DO 2 0.960548 0.540293 0.453156 11.00000 -1.20000 AFIX 0 EADP c1d > c6d C1D 1 0.934050 0.535693 0.404179 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 AFIX 13 H1D 2 0.891928 0.634093 0.400780 11.00000 -1.20000 AFIX 0 C2D 1 0.823179 0.450540 0.382636 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 AFIX 23 H2G 2 0.697332 0.461350 0.390829 11.00000 -1.20000 H2H 2 0.857545 0.351819 0.387039 11.00000 -1.20000 AFIX 0 C3D 1 0.844978 0.492903 0.342789 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 C4D 1 1.035683 0.500189 0.327168 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 C5D 1 1.143906 0.578652 0.350949 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 AFIX 23 H5G 2 1.108895 0.677671 0.348034 11.00000 -1.20000 H5H 2 1.270093 0.570395 0.342773 11.00000 -1.20000 AFIX 0 C6D 1 1.122940 0.528414 0.390572 11.00000 0.01577 0.02466 = 0.03274 -0.00416 -0.00420 -0.00336 AFIX 23 H6G 2 1.168147 0.431965 0.394100 11.00000 -1.20000 H6H 2 1.193635 0.586154 0.404261 11.00000 -1.20000 AFIX 0 C7D 1 0.702614 0.513507 0.323950 11.00000 0.01419 0.03610 = 0.04364 -0.00339 -0.00510 -0.00217 AFIX 43 H7D 2 0.589686 0.501282 0.336064 11.00000 -1.20000 AFIX 0 C8D 1 0.711689 0.555210 0.284410 11.00000 0.03718 0.01505 = 0.04638 -0.01065 -0.00031 0.00379 AFIX 23 H8H 2 0.675663 0.653748 0.280437 11.00000 -1.20000 H8G 2 0.626770 0.500540 0.273131 11.00000 -1.20000 AFIX 0 C9D 1 0.895994 0.534004 0.266383 11.00000 0.02822 0.02196 = 0.03480 -0.00812 -0.00130 0.00361 AFIX 13 H9D 2 0.915795 0.433459 0.263450 11.00000 -1.20000 AFIX 0 C10D 1 1.035386 0.579909 0.288993 11.00000 0.03144 0.01832 = 0.02306 -0.00380 -0.00577 0.00089 AFIX 13 H10D 2 1.005961 0.678599 0.292814 11.00000 -1.20000 AFIX 0 C11D 1 0.908210 0.613265 0.229631 11.00000 0.03297 0.02219 = 0.03095 -0.00699 -0.00901 0.00437 AFIX 13 H11D 2 0.893130 0.712947 0.233984 11.00000 -1.20000 AFIX 0 C12D 1 1.087943 0.600638 0.208239 11.00000 0.04368 0.02258 = 0.02386 -0.00409 -0.00337 0.00176 C13D 1 1.223449 0.657142 0.231007 11.00000 0.03064 0.04302 = 0.03950 -0.00971 -0.00043 -0.00410 AFIX 23 H13G 2 1.197776 0.756536 0.233154 11.00000 -1.20000 H13H 2 1.342820 0.647798 0.219079 11.00000 -1.20000 AFIX 0 C14D 1 1.220312 0.578624 0.269136 11.00000 0.02858 0.04015 = 0.02596 -0.00743 -0.00350 0.00305 AFIX 23 H14G 2 1.260328 0.481730 0.267013 11.00000 -1.20000 H14H 2 1.304580 0.621666 0.283410 11.00000 -1.20000 AFIX 0 C15D 1 0.774091 0.588240 0.202530 11.00000 0.04624 0.05890 = 0.04306 -0.01079 -0.01400 0.00400 AFIX 23 H15G 2 0.658315 0.631974 0.208976 11.00000 -1.20000 H15H 2 0.758236 0.488150 0.201411 11.00000 -1.20000 AFIX 0 C16D 1 0.853441 0.654899 0.166501 11.00000 0.05269 0.05250 = 0.03385 -0.00023 -0.01291 0.00560 AFIX 23 H16G 2 0.785211 0.739414 0.158825 11.00000 -1.20000 H16H 2 0.852641 0.589661 0.147851 11.00000 -1.20000 AFIX 0 C17D 1 1.047031 0.690744 0.173227 11.00000 0.03913 0.02981 = 0.03396 -0.00351 -0.00842 0.00481 AFIX 13 H17D 2 1.043669 0.789044 0.179080 11.00000 -1.20000 AFIX 0 C18D 1 1.169912 0.683825 0.139362 11.00000 0.04583 0.04772 = 0.04448 -0.01922 -0.00007 -0.01041 AFIX 13 H18D 2 1.160856 0.589467 0.131210 11.00000 -1.20000 AFIX 0 C19D 1 1.107107 0.788979 0.109180 11.00000 0.10803 0.12528 = 0.04957 0.01906 -0.00141 -0.00201 AFIX 23 H19G 2 0.976801 0.787362 0.109410 11.00000 -1.20000 H19H 2 1.139580 0.882759 0.114166 11.00000 -1.20000 AFIX 0 C20D 1 1.185783 0.760777 0.071512 11.00000 0.13503 0.16800 = 0.06366 0.01231 -0.01293 0.02124 AFIX 23 H20G 2 1.316090 0.757824 0.071710 11.00000 -1.20000 H20H 2 1.148763 0.668557 0.066204 11.00000 -1.20000 AFIX 0 C21D 1 1.132212 0.866903 0.041467 11.00000 0.14564 0.25690 = 0.05175 0.01720 -0.00024 0.01615 AFIX 13 H21D 2 1.219233 0.942258 0.040829 11.00000 -1.20000 AFIX 0 C22D 1 0.952780 0.938020 0.045852 11.00000 0.15732 0.21619 = 0.08110 0.00876 -0.00951 0.01723 AFIX 13 H22D 2 0.942404 0.969868 0.070376 11.00000 -1.20000 AFIX 0 C23D 1 0.802402 0.830755 0.044374 11.00000 0.19093 0.27363 = 0.07684 0.02340 -0.02860 -0.02700 AFIX 137 H23J 2 0.687262 0.879078 0.045037 11.00000 -1.50000 H23K 2 0.806518 0.761694 0.064875 11.00000 -1.50000 H23L 2 0.820048 0.784887 0.022292 11.00000 -1.50000 AFIX 0 C24D 1 0.938891 1.067240 0.019845 11.00000 0.17716 0.18509 = 0.07213 0.02514 -0.01606 0.02757 AFIX 33 H24J 2 0.821728 1.110905 0.023299 11.00000 -1.50000 H24K 2 1.029339 1.132192 0.024236 11.00000 -1.50000 H24L 2 0.956710 1.041400 -0.004659 11.00000 -1.50000 AFIX 0 C25D 1 1.163353 0.805752 0.004844 11.00000 0.13638 0.22263 = 0.06538 0.02550 -0.00519 0.00819 AFIX 23 H25G 2 1.101674 0.717393 0.005324 11.00000 -1.20000 H25H 2 1.116642 0.870572 -0.014195 11.00000 -1.20000 AFIX 0 C26D 1 1.361112 0.782188 -0.002379 11.00000 0.12405 0.18959 = 0.08359 0.01486 -0.00203 0.00862 AFIX 33 H26J 2 1.383719 0.743574 -0.025396 11.00000 -1.20000 H26K 2 1.420910 0.870230 -0.002921 11.00000 -1.20000 H26L 2 1.405996 0.717594 0.016529 11.00000 -1.20000 AFIX 0 C27D 1 1.113742 0.353580 0.325381 11.00000 0.05090 0.01643 = 0.03575 -0.00323 -0.00679 0.00535 AFIX 137 H27J 2 1.061842 0.309712 0.306315 11.00000 -1.50000 H27K 2 1.087377 0.299543 0.348194 11.00000 -1.50000 H27L 2 1.241906 0.357768 0.320489 11.00000 -1.50000 AFIX 0 C28D 1 1.133203 0.450315 0.200268 11.00000 0.05968 0.02386 = 0.03225 -0.00110 0.00325 0.00862 AFIX 137 H28J 2 1.048102 0.419793 0.184432 11.00000 -1.50000 H28K 2 1.127848 0.390521 0.222607 11.00000 -1.50000 H28L 2 1.252399 0.445178 0.188703 11.00000 -1.50000 AFIX 0 C29D 1 1.358927 0.704096 0.145244 11.00000 0.06364 0.06529 = 0.03130 -0.01280 0.00636 -0.00896 AFIX 137 H29J 2 1.425461 0.721395 0.122195 11.00000 -1.50000 H29K 2 1.407141 0.620997 0.158144 11.00000 -1.50000 H29L 2 1.368523 0.783231 0.159262 11.00000 -1.50000 AFIX 0 O1W 3 1.052939 0.663277 0.480863 11.00000 0.03453 0.04362 = 0.02885 -0.01171 0.00269 0.00033 H1WA 2 1.006049 0.710833 0.497311 11.00000 -1.20000 H1WB 2 1.133700 0.621719 0.491449 11.00000 -1.20000 HKLF 4 REM mo_023TB138_0m_a.res in P1 REM R1 = 0.0461 for 13964 Fo > 4sig(Fo) and 0.0729 for all 20328 data REM 992 parameters refined using 34 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.613, deepest hole -0.548, 1-sigma level 0.039 Q1 1 0.1551 0.0317 0.5062 11.00000 0.05 0.34 Q2 1 0.8805 0.5203 0.4008 11.00000 0.05 0.30 Q3 1 0.0802 0.1413 0.4846 11.00000 0.05 0.25 Q4 1 1.0747 0.6453 0.0006 11.00000 0.05 0.22 Q5 1 0.3186 0.0193 0.5112 11.00000 0.05 0.21 Q6 1 0.3300 0.0489 0.5075 11.00000 0.05 0.20 Q7 1 0.3046 0.2218 0.4572 11.00000 0.05 0.20 Q8 1 0.4662 0.0874 0.5068 11.00000 0.05 0.20 Q9 1 0.6828 1.2004 0.0837 11.00000 0.05 0.19 Q10 1 0.8970 0.4772 0.3294 11.00000 0.05 0.19 Q11 1 0.9982 0.5609 0.4078 11.00000 0.05 0.18 Q12 1 0.6130 0.3208 0.9581 11.00000 0.05 0.18 Q13 1 0.8078 0.5443 0.3485 11.00000 0.05 0.17 Q14 1 0.2577 0.2732 0.4760 11.00000 0.05 0.16 Q15 1 0.1265 0.3405 0.5987 11.00000 0.05 0.16 Q16 1 -0.1351 -0.1457 0.9270 11.00000 0.05 0.16 Q17 1 0.3981 0.9038 0.3827 11.00000 0.05 0.16 Q18 1 0.1389 0.2101 0.4529 11.00000 0.05 0.15 Q19 1 0.6625 1.3270 0.0648 11.00000 0.05 0.15 Q20 1 0.8606 1.3384 0.0912 11.00000 0.05 0.15 Q21 1 1.1220 1.0038 0.0396 11.00000 0.05 0.15 Q22 1 -0.3871 -0.0139 0.8724 11.00000 0.05 0.15 Q23 1 0.2051 0.3971 0.9037 11.00000 0.05 0.15 Q24 1 0.5965 0.9607 0.3742 11.00000 0.05 0.15 Q25 1 -0.0504 1.2973 0.0994 11.00000 0.05 0.15 Q26 1 0.7716 0.3544 0.9658 11.00000 0.05 0.15 Q27 1 0.4997 0.9420 0.3756 11.00000 0.05 0.15 Q28 1 1.1155 0.5768 0.3751 11.00000 0.05 0.14 Q29 1 0.0770 0.2123 0.4871 11.00000 0.05 0.14 Q30 1 -0.0944 -0.0820 0.8700 11.00000 0.05 0.14 Q31 1 -0.1696 -0.0799 0.9032 11.00000 0.05 0.14 Q32 1 0.6304 0.6695 0.7361 11.00000 0.05 0.14 Q33 1 0.4975 0.2556 0.9155 11.00000 0.05 0.14 Q34 1 0.5442 0.5025 0.3945 11.00000 0.05 0.14 Q35 1 -0.0614 0.1289 0.8952 11.00000 0.05 0.13 Q36 1 0.8039 0.5161 0.3804 11.00000 0.05 0.13 Q37 1 0.2695 0.4952 0.5419 11.00000 0.05 0.13 Q38 1 -0.1646 -0.1566 0.8868 11.00000 0.05 0.13 Q39 1 -0.3817 0.1020 0.8894 11.00000 0.05 0.13 Q40 1 0.9417 1.1140 0.2587 11.00000 0.05 0.13 ; _shelx_res_checksum 31186 loop_ _space_group_symop_operation_xyz 'x, y, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.5909(3) 0.40367(18) 0.46926(5) 0.0309(5) Uani 1 1 d . . . . . H1O H 0.673669 0.436890 0.455576 0.037 Uiso 1 1 calc R U . . . C1 C 0.6080(4) 0.2589(3) 0.47251(8) 0.0277(3) Uani 1 1 d . . . . . H1AA H 0.685051 0.228605 0.491990 0.033 Uiso 1 1 calc R U . . . H1BA H 0.663016 0.226849 0.450091 0.033 Uiso 1 1 calc R U . . . C2 C 0.4283(4) 0.1969(3) 0.48041(8) 0.0277(3) Uani 1 1 d . . . . . C3 C 0.2824(4) 0.2533(3) 0.46508(8) 0.0277(3) Uani 1 1 d . . . . . H3 H 0.294390 0.335555 0.449643 0.033 Uiso 1 1 calc R U . . . C4 C 0.1170(4) 0.1956(3) 0.47104(8) 0.0277(3) Uani 1 1 d . . . . . H4 H 0.018346 0.237075 0.459699 0.033 Uiso 1 1 calc R U . . . C5 C 0.0982(4) 0.0750(3) 0.49411(7) 0.0277(3) Uani 1 1 d . . . . . H5 H -0.014191 0.034946 0.499140 0.033 Uiso 1 1 calc R U . . . C6 C 0.2442(4) 0.0157(3) 0.50931(8) 0.0277(3) Uani 1 1 d . . . . . H6 H 0.231867 -0.068318 0.524044 0.033 Uiso 1 1 calc R U . . . C7 C 0.4104(4) 0.0744(3) 0.50390(7) 0.0277(3) Uani 1 1 d . . . . . H7 H 0.508690 0.033760 0.515547 0.033 Uiso 1 1 calc R U . . . O1A O 0.8348(3) 0.8248(2) 0.52825(5) 0.0298(5) Uani 1 1 d . . . . . H1AO H 0.751924 0.808890 0.515678 0.036 Uiso 1 1 calc R U . . . C1A C 0.7943(4) 0.7690(3) 0.56439(8) 0.0306(8) Uani 1 1 d . . . . . H1A H 0.770818 0.668422 0.564483 0.037 Uiso 1 1 calc R U . . . C2A C 0.6344(4) 0.8400(3) 0.58097(7) 0.0280(7) Uani 1 1 d . . . . . H2A H 0.529545 0.820992 0.568166 0.034 Uiso 1 1 calc R U . . . H2B H 0.651130 0.941033 0.578409 0.034 Uiso 1 1 calc R U . . . C3A C 0.6016(4) 0.7913(3) 0.62060(7) 0.0250(7) Uani 1 1 d . . . . . C4A C 0.7555(4) 0.7927(3) 0.64334(8) 0.0258(7) Uani 1 1 d . . . . . C5A C 0.9199(4) 0.7279(3) 0.62423(8) 0.0313(7) Uani 1 1 d . . . . . H5A H 1.025012 0.744653 0.637213 0.038 Uiso 1 1 calc R U . . . H5B H 0.905853 0.626797 0.625145 0.038 Uiso 1 1 calc R U . . . C6A C 0.9522(4) 0.7856(3) 0.58495(7) 0.0265(7) Uani 1 1 d . . . . . H6A H 0.979925 0.884633 0.583954 0.032 Uiso 1 1 calc R U . . . H6B H 1.054964 0.736407 0.573926 0.032 Uiso 1 1 calc R U . . . C7A C 0.4377(4) 0.7598(3) 0.63382(8) 0.0279(7) Uani 1 1 d . . . . . H7A H 0.345277 0.770493 0.618006 0.034 Uiso 1 1 calc R U . . . C8A C 0.3909(4) 0.7089(3) 0.67189(7) 0.0231(7) Uani 1 1 d . . . . . H8A H 0.368141 0.608915 0.673161 0.028 Uiso 1 1 calc R U . . . H8B H 0.280473 0.756400 0.680110 0.028 Uiso 1 1 calc R U . . . C9A C 0.5351(4) 0.7325(3) 0.69723(7) 0.0216(7) Uani 1 1 d . . . . . H9A H 0.527665 0.830930 0.703000 0.026 Uiso 1 1 calc R U . . . C10A C 0.7197(4) 0.7027(3) 0.67970(7) 0.0208(6) Uani 1 1 d . . . . . H10A H 0.719159 0.604814 0.673601 0.025 Uiso 1 1 calc R U . . . C11A C 0.5103(4) 0.6379(3) 0.73218(7) 0.0229(7) Uani 1 1 d . . . . . H11A H 0.529060 0.541588 0.725153 0.027 Uiso 1 1 calc R U . . . C12A C 0.6463(4) 0.6550(3) 0.75947(8) 0.0231(7) Uani 1 1 d . . . . . C13A C 0.8300(4) 0.6178(3) 0.74119(8) 0.0299(7) Uani 1 1 d . . . . . H13A H 0.924201 0.633560 0.757123 0.036 Uiso 1 1 calc R U . . . H13B H 0.834765 0.519103 0.736656 0.036 Uiso 1 1 calc R U . . . C14A C 0.8598(4) 0.7078(3) 0.70583(8) 0.0329(8) Uani 1 1 d . . . . . H14A H 0.870014 0.804770 0.711255 0.039 Uiso 1 1 calc R U . . . H14B H 0.974096 0.679248 0.694148 0.039 Uiso 1 1 calc R U . . . C15A C 0.3302(4) 0.6389(3) 0.75351(7) 0.0242(7) Uani 1 1 d . . . . . H15A H 0.243667 0.584083 0.742715 0.029 Uiso 1 1 calc R U . . . H15B H 0.282600 0.734168 0.755009 0.029 Uiso 1 1 calc R U . . . C16A C 0.3764(4) 0.5698(3) 0.79155(8) 0.0307(8) Uani 1 1 d . . . . . H16A H 0.334860 0.630066 0.810350 0.037 Uiso 1 1 calc R U . . . H16B H 0.319072 0.479534 0.796590 0.037 Uiso 1 1 calc R U . . . C17A C 0.5783(4) 0.5507(3) 0.79048(8) 0.0315(7) Uani 1 1 d . U . . . H17A H 0.606270 0.456442 0.782724 0.038 Uiso 1 1 calc R U . . . C18A C 0.6501(6) 0.5534(5) 0.82771(10) 0.0697(4) Uani 1 1 d . U . . . H18A H 0.612476 0.643319 0.837122 0.084 Uiso 1 1 calc R U . . . C19A C 0.5756(7) 0.4357(4) 0.85429(10) 0.0697(4) Uani 1 1 d . . . . . H19A H 0.448106 0.427595 0.851142 0.084 Uiso 1 1 calc R U . . . H19B H 0.635019 0.347472 0.848727 0.084 Uiso 1 1 calc R U . . . C20A C 0.6005(6) 0.4589(4) 0.89342(10) 0.0697(4) Uani 1 1 d . . . . . H20A H 0.726198 0.479251 0.895342 0.084 Uiso 1 1 calc R U . . . H20B H 0.530620 0.542564 0.899145 0.084 Uiso 1 1 calc R U . . . C21A C 0.5519(6) 0.3460(5) 0.92128(10) 0.0697(4) Uani 1 1 d . . . . . H21A H 0.646224 0.273611 0.917710 0.084 Uiso 1 1 calc R U . . . C22A C 0.3807(6) 0.2701(5) 0.91845(11) 0.0697(4) Uani 1 1 d . . . . . H22A H 0.385598 0.235386 0.894263 0.084 Uiso 1 1 calc R U . . . C23A C 0.2237(6) 0.3672(4) 0.92114(10) 0.0697(4) Uani 1 1 d . . . . . H23A H 0.241489 0.447487 0.903805 0.105 Uiso 1 1 calc R U . . . H23B H 0.117424 0.319666 0.916144 0.105 Uiso 1 1 calc R U . . . H23C H 0.209637 0.397636 0.945236 0.105 Uiso 1 1 calc R U . . . C24A C 0.3502(6) 0.1500(4) 0.94489(10) 0.0697(4) Uani 1 1 d . . . . . H24A H 0.239772 0.106715 0.940606 0.105 Uiso 1 1 calc R U . . . H24B H 0.342270 0.180886 0.968959 0.105 Uiso 1 1 calc R U . . . H24C H 0.448376 0.082967 0.942606 0.105 Uiso 1 1 calc R U . . . C25A C 0.5762(6) 0.3878(5) 0.96019(10) 0.0697(4) Uani 1 1 d . . . . . H25A H 0.486185 0.459995 0.965594 0.084 Uiso 1 1 calc R U . . . H25B H 0.551511 0.306177 0.977222 0.084 Uiso 1 1 calc R U . . . C26A C 0.7444(6) 0.4372(4) 0.96646(10) 0.0697(4) Uani 1 1 d . . . . . H26A H 0.744513 0.459778 0.991232 0.084 Uiso 1 1 calc R U . . . H26B H 0.835044 0.365741 0.962076 0.084 Uiso 1 1 calc R U . . . H26C H 0.769506 0.520059 0.950410 0.084 Uiso 1 1 calc R U . . . C27A C 0.7899(5) 0.9427(3) 0.64974(8) 0.0388(9) Uani 1 1 d . . . . . H27A H 0.797025 0.999338 0.626906 0.058 Uiso 1 1 calc R U . . . H27B H 0.901468 0.946754 0.661166 0.058 Uiso 1 1 calc R U . . . H27C H 0.693333 0.977872 0.665249 0.058 Uiso 1 1 calc R U . . . C28A C 0.6417(5) 0.8019(3) 0.77180(8) 0.0341(8) Uani 1 1 d . . . . . H28A H 0.661892 0.869016 0.751069 0.051 Uiso 1 1 calc R U . . . H28B H 0.734214 0.809204 0.788350 0.051 Uiso 1 1 calc R U . . . H28C H 0.526247 0.820928 0.783801 0.051 Uiso 1 1 calc R U . . . C29A C 0.8558(5) 0.5428(3) 0.82621(8) 0.0451(8) Uani 1 1 d . U . . . H29A H 0.896623 0.462962 0.813527 0.068 Uiso 1 1 calc R U . . . H29B H 0.895185 0.531602 0.850505 0.068 Uiso 1 1 calc R U . . . H29C H 0.904716 0.627067 0.813671 0.068 Uiso 1 1 calc R U . . . O1B O 0.3731(3) 0.55406(18) 0.50967(5) 0.0290(5) Uani 1 1 d . . . . . H1BO H 0.433039 0.495089 0.498805 0.035 Uiso 1 1 calc DR U . . . C1B C 0.3426(4) 0.5042(3) 0.54616(8) 0.0270(3) Uani 1 1 d . . . . . H1B H 0.333292 0.585736 0.560579 0.032 Uiso 1 1 calc R U . . . C2B C 0.4922(4) 0.4088(3) 0.56000(7) 0.0270(3) Uani 1 1 d . . . . . H2C H 0.605458 0.457172 0.555892 0.032 Uiso 1 1 calc R U . . . H2D H 0.501409 0.325500 0.546689 0.032 Uiso 1 1 calc R U . . . C3B C 0.4582(4) 0.3655(3) 0.60017(8) 0.0270(3) Uani 1 1 d . . . . . C4B C 0.2755(4) 0.3026(3) 0.61115(8) 0.0270(3) Uani 1 1 d . . . . . C5B C 0.1301(4) 0.3880(3) 0.59237(7) 0.0270(3) Uani 1 1 d . . . . . H5C H 0.019982 0.335224 0.595570 0.032 Uiso 1 1 calc R U . . . H5D H 0.108207 0.474037 0.604310 0.032 Uiso 1 1 calc R U . . . C6B C 0.1693(4) 0.4264(3) 0.55285(8) 0.0270(3) Uani 1 1 d . . . . . H6C H 0.071413 0.485137 0.543404 0.032 Uiso 1 1 calc R U . . . H6D H 0.177956 0.341612 0.540109 0.032 Uiso 1 1 calc R U . . . C7B C 0.5910(5) 0.3462(4) 0.62123(9) 0.0438(9) Uani 1 1 d . . . . . H7B H 0.707661 0.356385 0.610765 0.053 Uiso 1 1 calc R U . . . C8B C 0.5675(4) 0.3093(3) 0.66038(8) 0.0269(7) Uani 1 1 d . . . . . H8C H 0.572975 0.394712 0.672632 0.032 Uiso 1 1 calc R U . . . H8D H 0.667643 0.248186 0.667715 0.032 Uiso 1 1 calc R U . . . C9B C 0.3964(4) 0.2378(3) 0.67303(7) 0.0237(7) Uani 1 1 d . . . . . H9B H 0.408785 0.138588 0.668124 0.028 Uiso 1 1 calc R U . . . C10B C 0.2444(4) 0.3052(3) 0.65221(7) 0.0188(6) Uani 1 1 d . . . . . H10B H 0.240697 0.404811 0.656890 0.023 Uiso 1 1 calc R U . . . C11B C 0.3531(4) 0.2453(3) 0.71226(8) 0.0223(7) Uani 1 1 d . . . . . H11B H 0.334696 0.345693 0.715503 0.027 Uiso 1 1 calc R U . . . C12B C 0.1809(4) 0.1767(3) 0.72725(7) 0.0212(6) Uani 1 1 d . . . . . C13B C 0.0345(4) 0.2517(3) 0.70764(7) 0.0238(7) Uani 1 1 d . . . . . H13C H 0.027012 0.348913 0.713522 0.029 Uiso 1 1 calc R U . . . H13D H -0.079309 0.208573 0.715724 0.029 Uiso 1 1 calc R U . . . C14B C 0.0647(4) 0.2481(3) 0.66674(7) 0.0250(7) Uani 1 1 d . . . . . H14C H 0.057270 0.151712 0.660659 0.030 Uiso 1 1 calc R U . . . H14D H -0.030261 0.303126 0.655009 0.030 Uiso 1 1 calc R U . . . C15B C 0.4929(4) 0.1927(3) 0.73835(8) 0.0281(7) Uani 1 1 d . . . . . H15C H 0.587151 0.260562 0.738597 0.034 Uiso 1 1 calc R U . . . H15D H 0.546746 0.103544 0.731951 0.034 Uiso 1 1 calc R U . . . C16B C 0.3855(4) 0.1754(3) 0.77499(8) 0.0296(7) Uani 1 1 d . . . . . H16C H 0.404280 0.081059 0.786507 0.036 Uiso 1 1 calc R U . . . H16D H 0.424065 0.242453 0.790917 0.036 Uiso 1 1 calc R U . . . C17B C 0.1899(4) 0.2009(3) 0.76816(7) 0.0269(7) Uani 1 1 d . U . . . H17B H 0.163730 0.301238 0.770339 0.032 Uiso 1 1 calc R U . . . C18B C 0.0644(5) 0.1199(4) 0.79614(9) 0.0473(3) Uani 1 1 d . U . . . H18B H 0.096394 0.019619 0.795621 0.057 Uiso 1 1 calc R U . . . C19B C 0.0948(5) 0.1603(4) 0.83334(9) 0.0473(3) Uani 1 1 d . . . . . H19C H 0.082949 0.262020 0.832914 0.057 Uiso 1 1 calc R U . . . H19D H 0.218194 0.134542 0.838446 0.057 Uiso 1 1 calc R U . . . C20B C -0.0281(5) 0.0966(4) 0.86476(9) 0.0473(3) Uani 1 1 d . . . . . H20C H 0.008410 0.128572 0.887252 0.057 Uiso 1 1 calc R U . . . H20D H -0.150356 0.131090 0.861494 0.057 Uiso 1 1 calc R U . . . C21B C -0.0261(5) -0.0622(4) 0.86819(10) 0.0473(3) Uani 1 1 d . . . . . H21B H -0.044140 -0.091824 0.844047 0.057 Uiso 1 1 calc R U . . . C22B C -0.1779(5) -0.1197(4) 0.89336(9) 0.0473(3) Uani 1 1 d . . . . . H22B H -0.164000 -0.222524 0.894492 0.057 Uiso 1 1 calc R U . . . C23B C -0.1721(5) -0.0809(4) 0.93170(9) 0.0473(3) Uani 1 1 d . . . . . H23D H -0.175821 0.019798 0.931818 0.071 Uiso 1 1 calc R U . . . H23E H -0.062844 -0.118269 0.941635 0.071 Uiso 1 1 calc R U . . . H23F H -0.273786 -0.119521 0.946176 0.071 Uiso 1 1 calc R U . . . C24B C -0.3622(5) -0.0846(4) 0.88058(10) 0.0473(3) Uani 1 1 d . . . . . H24D H -0.394974 0.010870 0.884973 0.071 Uiso 1 1 calc R U . . . H24E H -0.447673 -0.147169 0.893570 0.071 Uiso 1 1 calc R U . . . H24F H -0.361912 -0.095064 0.855003 0.071 Uiso 1 1 calc R U . . . C25B C 0.1556(5) -0.1162(4) 0.87820(10) 0.0473(3) Uani 1 1 d . . . . . H25C H 0.184421 -0.074163 0.899942 0.057 Uiso 1 1 calc R U . . . H25D H 0.242919 -0.083715 0.858841 0.057 Uiso 1 1 calc R U . . . C26B C 0.1786(5) -0.2729(3) 0.88498(9) 0.0473(3) Uani 1 1 d . . . . . H26D H 0.149470 -0.316639 0.863803 0.071 Uiso 1 1 calc R U . . . H26E H 0.099752 -0.306268 0.905362 0.071 Uiso 1 1 calc R U . . . H26F H 0.301158 -0.296234 0.890121 0.071 Uiso 1 1 calc R U . . . C27B C 0.2785(5) 0.1519(3) 0.59954(8) 0.0341(8) Uani 1 1 d . . . . . H27D H 0.327486 0.151833 0.574847 0.051 Uiso 1 1 calc R U . . . H27E H 0.158070 0.117555 0.601359 0.051 Uiso 1 1 calc R U . . . H27F H 0.351971 0.092081 0.615142 0.051 Uiso 1 1 calc R U . . . C28B C 0.1846(4) 0.0223(3) 0.72314(8) 0.0286(7) Uani 1 1 d . . . . . H28D H 0.201481 0.006966 0.697821 0.043 Uiso 1 1 calc R U . . . H28E H 0.072690 -0.017107 0.733032 0.043 Uiso 1 1 calc R U . . . H28F H 0.282017 -0.022383 0.735918 0.043 Uiso 1 1 calc R U . . . C29B C -0.1280(4) 0.1384(3) 0.78806(8) 0.0323(7) Uani 1 1 d . U . . . H29D H -0.162303 0.236466 0.787554 0.048 Uiso 1 1 calc R U . . . H29E H -0.201178 0.085775 0.806560 0.048 Uiso 1 1 calc R U . . . H29F H -0.144804 0.104995 0.764836 0.048 Uiso 1 1 calc R U . . . O1C O 0.5819(3) 0.77575(18) 0.48443(5) 0.0291(5) Uani 1 1 d . . . . . H1CO H 0.539759 0.699082 0.492069 0.035 Uiso 1 1 calc DR U . . . C1C C 0.5921(4) 0.7882(3) 0.44610(7) 0.0251(7) Uani 1 1 d . . . . . H1C H 0.639077 0.699179 0.437452 0.030 Uiso 1 1 calc R U . . . C2C C 0.7178(4) 0.9009(3) 0.43295(8) 0.0255(7) Uani 1 1 d . . . . . H2E H 0.836794 0.873903 0.440716 0.031 Uiso 1 1 calc R U . . . H2F H 0.679734 0.986187 0.444080 0.031 Uiso 1 1 calc R U . . . C3C C 0.7290(4) 0.9313(3) 0.39296(8) 0.0244(7) Uani 1 1 d . . . . . C4C C 0.5527(4) 0.9517(3) 0.37469(8) 0.0265(5) Uani 1 1 d . . . . . C5C C 0.4273(4) 0.8366(3) 0.39102(7) 0.0265(5) Uani 1 1 d . . . . . H5E H 0.308270 0.856780 0.382387 0.032 Uiso 1 1 calc R U . . . H5F H 0.469875 0.747643 0.382330 0.032 Uiso 1 1 calc R U . . . C6C C 0.4124(4) 0.8209(3) 0.43160(8) 0.0328(8) Uani 1 1 d . . . . . H6E H 0.363166 0.907447 0.440625 0.039 Uiso 1 1 calc R U . . . H6F H 0.330801 0.745694 0.440053 0.039 Uiso 1 1 calc R U . . . C7C C 0.8860(4) 0.9431(3) 0.37418(8) 0.0313(8) Uani 1 1 d . . . . . H7C H 0.989345 0.929638 0.387010 0.038 Uiso 1 1 calc R U . . . C8C C 0.9102(4) 0.9758(3) 0.33459(8) 0.0314(8) Uani 1 1 d . . . . . H8E H 0.956582 0.892043 0.323695 0.038 Uiso 1 1 calc R U . . . H8F H 0.999866 1.047825 0.329479 0.038 Uiso 1 1 calc R U . . . C9C C 0.7410(4) 1.0259(3) 0.31692(8) 0.0257(7) Uani 1 1 d . . . . . H9C H 0.718515 1.124985 0.321310 0.031 Uiso 1 1 calc R U . . . C10C C 0.5833(4) 0.9424(3) 0.33395(8) 0.0250(7) Uani 1 1 d . . . . . H10C H 0.615948 0.843539 0.330950 0.030 Uiso 1 1 calc R U . . . C11C C 0.7570(4) 1.0157(3) 0.27671(8) 0.0300(8) Uani 1 1 d . . . . . H11C H 0.773355 0.915042 0.273627 0.036 Uiso 1 1 calc R U . . . C12C C 0.5906(4) 1.0631(3) 0.25656(8) 0.0267(7) Uani 1 1 d . . . . . C13C C 0.4417(4) 0.9699(3) 0.27370(7) 0.0258(7) Uani 1 1 d . . . . . H13E H 0.329411 1.000213 0.263226 0.031 Uiso 1 1 calc R U . . . H13F H 0.468016 0.873819 0.267933 0.031 Uiso 1 1 calc R U . . . C14C C 0.4184(4) 0.9725(3) 0.31388(8) 0.0296(7) Uani 1 1 d . . . . . H14F H 0.370705 1.064700 0.319252 0.036 Uiso 1 1 calc R U . . . H14E H 0.328999 0.904115 0.323136 0.036 Uiso 1 1 calc R U . . . C15C C 0.9096(4) 1.0855(3) 0.25440(8) 0.0341(8) Uani 1 1 d . . . . . H15F H 1.021208 1.031780 0.257351 0.041 Uiso 1 1 calc R U . . . H15E H 0.924979 1.180127 0.261207 0.041 Uiso 1 1 calc R U . . . C16C C 0.8538(5) 1.0888(3) 0.21539(8) 0.0404(9) Uani 1 1 d . . . . . H16E H 0.863062 1.183194 0.203326 0.049 Uiso 1 1 calc R U . . . H16F H 0.930136 1.025235 0.201703 0.049 Uiso 1 1 calc R U . . . C17C C 0.6614(5) 1.0426(3) 0.21830(8) 0.0352(8) Uani 1 1 d . . . . . H17C H 0.665241 0.940807 0.216130 0.042 Uiso 1 1 calc R U . . . C18C C 0.5539(5) 1.1101(3) 0.18692(9) 0.0469(10) Uani 1 1 d . U . . . H18C H 0.564305 1.212253 0.187015 0.056 Uiso 1 1 calc R U . . . C19C C 0.6415(7) 1.0708(5) 0.15124(11) 0.0854(16) Uani 1 1 d . U . . . H19E H 0.762607 1.106792 0.148937 0.102 Uiso 1 1 calc R U . . . H19F H 0.652700 0.968895 0.152468 0.102 Uiso 1 1 calc R U . . . C20C C 0.5540(10) 1.1188(7) 0.11793(15) 0.132(3) Uani 1 1 d D . . . . H20E H 0.628940 1.088066 0.097501 0.159 Uiso 1 1 calc R U . . . H20F H 0.440552 1.070958 0.118466 0.159 Uiso 1 1 calc R U . . . C21C C 0.5182(10) 1.2649(7) 0.11105(16) 0.136(3) Uani 1 1 d D . . . . H21C H 0.480019 1.300657 0.134456 0.163 Uiso 1 1 calc R U . . . C22C C 0.3803(10) 1.3221(8) 0.08382(18) 0.142(3) Uani 1 1 d D . . . . H22C H 0.384028 1.425191 0.081771 0.171 Uiso 1 1 calc R U . . . C23C C 0.1859(10) 1.2788(8) 0.09895(17) 0.159(3) Uani 1 1 d D . . . . H23G H 0.098434 1.329619 0.084591 0.239 Uiso 1 1 calc R U . . . H23H H 0.167098 1.300730 0.123765 0.239 Uiso 1 1 calc R U . . . H23I H 0.173116 1.179401 0.097734 0.239 Uiso 1 1 calc R U . . . C24C C 0.4285(10) 1.2757(7) 0.04845(15) 0.156(3) Uani 1 1 d D . . . . H24G H 0.431308 1.174567 0.049974 0.234 Uiso 1 1 calc R U . . . H24H H 0.545246 1.309818 0.039944 0.234 Uiso 1 1 calc R U . . . H24I H 0.341139 1.311642 0.031821 0.234 Uiso 1 1 calc R U . . . C25C C 0.6998(9) 1.3274(7) 0.09913(19) 0.140(3) Uani 1 1 d D . . . . H25E H 0.763161 1.270253 0.081698 0.168 Uiso 1 1 calc R U . . . H25F H 0.772000 1.328171 0.119970 0.168 Uiso 1 1 calc R U . . . C26C C 0.6733(11) 1.4766(7) 0.08196(17) 0.166(3) Uani 1 1 d D . . . . H26G H 0.788480 1.515955 0.074437 0.249 Uiso 1 1 calc R U . . . H26H H 0.602867 1.475299 0.061202 0.249 Uiso 1 1 calc R U . . . H26I H 0.611686 1.533084 0.099386 0.249 Uiso 1 1 calc R U . . . C27C C 0.4729(5) 1.0945(3) 0.38331(8) 0.0378(8) Uani 1 1 d . . . . . H27G H 0.537381 1.167564 0.368825 0.057 Uiso 1 1 calc R U . . . H27H H 0.482468 1.105843 0.408621 0.057 Uiso 1 1 calc R U . . . H27I H 0.348360 1.100157 0.377923 0.057 Uiso 1 1 calc R U . . . C28C C 0.5442(5) 1.2149(3) 0.26086(8) 0.0343(8) Uani 1 1 d . . . . . H28G H 0.649379 1.270196 0.254805 0.051 Uiso 1 1 calc R U . . . H28H H 0.501809 1.225305 0.285596 0.051 Uiso 1 1 calc R U . . . H28I H 0.451681 1.246405 0.244953 0.051 Uiso 1 1 calc R U . . . C29C C 0.3548(5) 1.0803(4) 0.19058(9) 0.0465(10) Uani 1 1 d . . . . . H29G H 0.298230 1.124323 0.169769 0.070 Uiso 1 1 calc R U . . . H29H H 0.301418 1.117222 0.212224 0.070 Uiso 1 1 calc R U . . . H29I H 0.338456 0.980368 0.192071 0.070 Uiso 1 1 calc R U . . . O1D O 0.9057(3) 0.48996(19) 0.44095(5) 0.0266(5) Uani 1 1 d . . . . . H1DO H 0.960548 0.540293 0.453156 0.032 Uiso 1 1 calc R U . . . C1D C 0.9341(4) 0.5357(3) 0.40418(7) 0.0241(3) Uani 1 1 d . . . . . H1D H 0.891928 0.634093 0.400780 0.029 Uiso 1 1 calc R U . . . C2D C 0.8232(4) 0.4505(3) 0.38264(7) 0.0241(3) Uani 1 1 d . . . . . H2G H 0.697332 0.461350 0.390829 0.029 Uiso 1 1 calc R U . . . H2H H 0.857545 0.351819 0.387039 0.029 Uiso 1 1 calc R U . . . C3D C 0.8450(4) 0.4929(3) 0.34279(8) 0.0241(3) Uani 1 1 d . . . . . C4D C 1.0357(4) 0.5002(3) 0.32717(8) 0.0241(3) Uani 1 1 d . . . . . C5D C 1.1439(4) 0.5787(3) 0.35095(7) 0.0241(3) Uani 1 1 d . . . . . H5G H 1.108895 0.677671 0.348034 0.029 Uiso 1 1 calc R U . . . H5H H 1.270093 0.570395 0.342773 0.029 Uiso 1 1 calc R U . . . C6D C 1.1229(4) 0.5284(3) 0.39057(7) 0.0241(3) Uani 1 1 d . . . . . H6G H 1.168147 0.431965 0.394100 0.029 Uiso 1 1 calc R U . . . H6H H 1.193635 0.586154 0.404261 0.029 Uiso 1 1 calc R U . . . C7D C 0.7026(4) 0.5135(3) 0.32395(8) 0.0311(8) Uani 1 1 d . . . . . H7D H 0.589686 0.501282 0.336064 0.037 Uiso 1 1 calc R U . . . C8D C 0.7117(4) 0.5552(3) 0.28441(8) 0.0326(8) Uani 1 1 d . . . . . H8H H 0.675663 0.653748 0.280437 0.039 Uiso 1 1 calc R U . . . H8G H 0.626770 0.500540 0.273131 0.039 Uiso 1 1 calc R U . . . C9D C 0.8960(4) 0.5340(3) 0.26638(8) 0.0281(7) Uani 1 1 d . . . . . H9D H 0.915795 0.433459 0.263450 0.034 Uiso 1 1 calc R U . . . C10D C 1.0354(4) 0.5799(3) 0.28899(7) 0.0240(7) Uani 1 1 d . . . . . H10D H 1.005961 0.678599 0.292814 0.029 Uiso 1 1 calc R U . . . C11D C 0.9082(4) 0.6133(3) 0.22963(7) 0.0282(7) Uani 1 1 d . . . . . H11D H 0.893130 0.712947 0.233984 0.034 Uiso 1 1 calc R U . . . C12D C 1.0879(4) 0.6006(3) 0.20824(7) 0.0299(8) Uani 1 1 d . . . . . C13D C 1.2234(4) 0.6571(3) 0.23101(8) 0.0374(8) Uani 1 1 d . . . . . H13G H 1.197776 0.756536 0.233154 0.045 Uiso 1 1 calc R U . . . H13H H 1.342820 0.647798 0.219079 0.045 Uiso 1 1 calc R U . . . C14D C 1.2203(4) 0.5786(3) 0.26914(8) 0.0313(8) Uani 1 1 d . . . . . H14G H 1.260328 0.481730 0.267013 0.038 Uiso 1 1 calc R U . . . H14H H 1.304580 0.621666 0.283410 0.038 Uiso 1 1 calc R U . . . C15D C 0.7741(5) 0.5882(4) 0.20253(9) 0.0486(10) Uani 1 1 d . . . . . H15G H 0.658315 0.631974 0.208976 0.058 Uiso 1 1 calc R U . . . H15H H 0.758236 0.488150 0.201411 0.058 Uiso 1 1 calc R U . . . C16D C 0.8534(5) 0.6549(4) 0.16650(8) 0.0462(9) Uani 1 1 d . . . . . H16G H 0.785211 0.739414 0.158825 0.055 Uiso 1 1 calc R U . . . H16H H 0.852641 0.589661 0.147851 0.055 Uiso 1 1 calc R U . . . C17D C 1.0470(5) 0.6907(3) 0.17323(8) 0.0341(8) Uani 1 1 d . . . . . H17D H 1.043669 0.789044 0.179080 0.041 Uiso 1 1 calc R U . . . C18D C 1.1699(5) 0.6838(4) 0.13936(9) 0.0450(9) Uani 1 1 d . U . . . H18D H 1.160856 0.589467 0.131210 0.054 Uiso 1 1 calc R U . . . C19D C 1.1071(8) 0.7890(6) 0.10918(11) 0.0961(18) Uani 1 1 d . U . . . H19G H 0.976801 0.787362 0.109410 0.115 Uiso 1 1 calc R U . . . H19H H 1.139580 0.882759 0.114166 0.115 Uiso 1 1 calc R U . . . C20D C 1.1858(9) 0.7608(7) 0.07151(13) 0.124(2) Uani 1 1 d . . . . . H20G H 1.316090 0.757824 0.071710 0.149 Uiso 1 1 calc R U . . . H20H H 1.148763 0.668557 0.066204 0.149 Uiso 1 1 calc R U . . . C21D C 1.1322(9) 0.8669(8) 0.04147(14) 0.154(3) Uani 1 1 d D U . . . H21D H 1.219233 0.942258 0.040829 0.185 Uiso 1 1 calc R U . . . C22D C 0.9528(10) 0.9380(8) 0.04585(17) 0.153(3) Uani 1 1 d D U . . . H22D H 0.942404 0.969868 0.070376 0.184 Uiso 1 1 calc R U . . . C23D C 0.8024(10) 0.8308(9) 0.04437(17) 0.181(4) Uani 1 1 d D U . . . H23J H 0.687262 0.879078 0.045037 0.272 Uiso 1 1 calc R U . . . H23K H 0.806518 0.761694 0.064875 0.272 Uiso 1 1 calc R U . . . H23L H 0.820048 0.784887 0.022292 0.272 Uiso 1 1 calc R U . . . C24D C 0.9389(10) 1.0672(7) 0.01984(15) 0.147(3) Uani 1 1 d D . . . . H24J H 0.821728 1.110905 0.023299 0.221 Uiso 1 1 calc R U . . . H24K H 1.029339 1.132192 0.024236 0.221 Uiso 1 1 calc R U . . . H24L H 0.956710 1.041400 -0.004659 0.221 Uiso 1 1 calc R U . . . C25D C 1.1634(9) 0.8058(8) 0.00484(14) 0.144(3) Uani 1 1 d D . . . . H25G H 1.101674 0.717393 0.005324 0.173 Uiso 1 1 calc R U . . . H25H H 1.116642 0.870572 -0.014195 0.173 Uiso 1 1 calc R U . . . C26D C 1.3611(9) 0.7822(7) -0.00238(15) 0.135(3) Uani 1 1 d D . . . . H26J H 1.383719 0.743574 -0.025396 0.161 Uiso 1 1 calc R U . . . H26K H 1.420910 0.870230 -0.002921 0.161 Uiso 1 1 calc R U . . . H26L H 1.405996 0.717594 0.016529 0.161 Uiso 1 1 calc R U . . . C27D C 1.1137(5) 0.3536(3) 0.32538(8) 0.0342(8) Uani 1 1 d . . . . . H27J H 1.061842 0.309712 0.306315 0.051 Uiso 1 1 calc R U . . . H27K H 1.087377 0.299543 0.348194 0.051 Uiso 1 1 calc R U . . . H27L H 1.241906 0.357768 0.320489 0.051 Uiso 1 1 calc R U . . . C28D C 1.1332(5) 0.4503(3) 0.20027(8) 0.0392(9) Uani 1 1 d . . . . . H28J H 1.048102 0.419793 0.184432 0.059 Uiso 1 1 calc R U . . . H28K H 1.127848 0.390521 0.222607 0.059 Uiso 1 1 calc R U . . . H28L H 1.252399 0.445178 0.188703 0.059 Uiso 1 1 calc R U . . . C29D C 1.3589(5) 0.7041(4) 0.14524(9) 0.0532(11) Uani 1 1 d . . . . . H29J H 1.425461 0.721395 0.122195 0.080 Uiso 1 1 calc R U . . . H29K H 1.407141 0.620997 0.158144 0.080 Uiso 1 1 calc R U . . . H29L H 1.368523 0.783231 0.159262 0.080 Uiso 1 1 calc R U . . . O1W O 1.0529(3) 0.6633(2) 0.48086(5) 0.0354(6) Uani 1 1 d D . . . . H1WA H 1.006(4) 0.711(3) 0.4973(7) 0.042 Uiso 1 1 d D U . . . H1WB H 1.134(3) 0.622(3) 0.4914(7) 0.042 Uiso 1 1 d D U . . . 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 0.0266(13) 0.0214(10) 0.0433(12) -0.0066(9) 0.0136(10) -0.0033(9) C1 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C2 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C3 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C4 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C5 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C6 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) C7 0.0261(7) 0.0227(5) 0.0346(6) -0.0061(4) 0.0007(5) 0.0010(5) O1A 0.0296(14) 0.0331(11) 0.0278(11) -0.0071(9) -0.0043(10) -0.0004(10) C1A 0.029(2) 0.0242(16) 0.0397(19) -0.0096(13) 0.0024(15) -0.0103(14) C2A 0.0285(19) 0.0348(18) 0.0214(16) -0.0041(13) -0.0025(14) -0.0035(14) C3A 0.0184(18) 0.0262(16) 0.0307(17) -0.0009(12) -0.0044(14) -0.0023(13) C4A 0.0194(17) 0.0241(15) 0.0346(17) -0.0133(12) 0.0064(14) -0.0001(13) C5A 0.0177(18) 0.0395(18) 0.0362(18) -0.0035(14) -0.0036(14) 0.0122(14) C6A 0.0185(17) 0.0306(16) 0.0294(17) -0.0040(12) 0.0032(14) 0.0088(13) C7A 0.0224(19) 0.0246(16) 0.0372(18) -0.0016(13) -0.0087(15) 0.0046(13) C8A 0.0092(15) 0.0215(15) 0.0389(17) -0.0064(12) 0.0006(13) 0.0022(12) C9A 0.0146(16) 0.0159(14) 0.0359(16) -0.0118(12) 0.0006(13) -0.0013(12) C10A 0.0118(16) 0.0158(14) 0.0348(16) -0.0053(11) -0.0004(13) 0.0045(12) C11A 0.0153(17) 0.0141(13) 0.0390(18) -0.0006(12) -0.0031(14) -0.0001(12) C12A 0.0190(17) 0.0107(13) 0.0400(17) -0.0062(12) 0.0005(14) 0.0003(12) C13A 0.0227(19) 0.0309(17) 0.0367(18) -0.0061(13) -0.0006(15) -0.0027(14) C14A 0.0136(17) 0.044(2) 0.0409(19) -0.0049(15) 0.0001(15) -0.0035(15) C15A 0.0197(17) 0.0166(14) 0.0359(17) -0.0036(12) 0.0011(14) 0.0021(12) C16A 0.033(2) 0.0278(16) 0.0317(17) -0.0044(13) 0.0034(15) -0.0054(14) C17A 0.039(2) 0.0106(13) 0.0443(15) -0.0056(12) 0.0060(14) 0.0026(13) C18A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C19A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C20A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C21A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C22A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C23A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C24A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C25A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C26A 0.0801(11) 0.0792(11) 0.0507(8) -0.0071(7) -0.0031(8) -0.0163(9) C27A 0.061(3) 0.0188(15) 0.0357(18) -0.0028(13) 0.0073(17) -0.0120(16) C28A 0.053(2) 0.0158(14) 0.0356(18) -0.0090(12) -0.0042(16) -0.0023(15) C29A 0.0766(16) 0.0341(18) 0.0254(17) 0.0068(14) -0.0193(18) -0.0069(19) O1B 0.0252(13) 0.0225(10) 0.0388(12) -0.0060(8) 0.0044(10) 0.0026(9) C1B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C2B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C3B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C4B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C5B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C6B 0.0160(7) 0.0292(7) 0.0366(7) -0.0079(5) -0.0018(6) 0.0003(5) C7B 0.021(2) 0.061(2) 0.048(2) 0.0078(17) -0.0044(17) -0.0137(18) C8B 0.0149(17) 0.0270(16) 0.0401(18) -0.0105(13) -0.0045(14) 0.0081(13) C9B 0.0230(18) 0.0148(14) 0.0350(17) -0.0081(12) -0.0070(14) 0.0012(13) C10B 0.0086(15) 0.0187(14) 0.0306(16) -0.0073(11) -0.0066(12) 0.0050(11) C11B 0.0150(16) 0.0093(13) 0.0439(18) -0.0079(12) -0.0073(14) 0.0054(11) C12B 0.0169(16) 0.0148(13) 0.0343(16) -0.0104(12) -0.0064(13) -0.0016(12) C13B 0.0113(16) 0.0291(16) 0.0318(17) -0.0049(13) -0.0034(13) -0.0014(13) C14B 0.0110(16) 0.0284(16) 0.0369(17) -0.0082(13) -0.0056(14) 0.0028(13) C15B 0.0180(17) 0.0210(15) 0.0458(19) -0.0026(13) -0.0094(15) 0.0066(13) C16B 0.033(2) 0.0199(15) 0.0364(18) 0.0004(13) -0.0103(15) 0.0055(14) C17B 0.036(2) 0.0159(14) 0.0293(16) -0.0029(11) -0.0110(12) 0.0109(12) C18B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C19B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C20B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C21B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C22B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C23B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C24B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C25B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C26B 0.0348(7) 0.0516(7) 0.0545(7) 0.0029(6) -0.0067(6) 0.0011(6) C27B 0.043(2) 0.0234(16) 0.0384(18) -0.0132(13) -0.0042(16) -0.0025(15) C28B 0.036(2) 0.0152(14) 0.0359(17) -0.0128(12) 0.0025(15) -0.0011(13) C29B 0.0305(14) 0.0293(16) 0.0366(18) -0.0008(13) -0.0031(14) 0.0038(14) O1C 0.0345(14) 0.0191(10) 0.0346(12) -0.0050(8) -0.0045(10) -0.0016(9) C1C 0.032(2) 0.0173(14) 0.0253(16) -0.0020(11) -0.0019(14) 0.0026(13) C2C 0.0131(17) 0.0252(16) 0.0386(18) 0.0016(13) -0.0106(14) 0.0017(13) C3C 0.0143(17) 0.0163(14) 0.0435(18) -0.0034(12) -0.0065(14) -0.0029(12) C4C 0.0129(11) 0.0318(12) 0.0364(12) -0.0119(9) -0.0002(10) -0.0024(9) C5C 0.0129(11) 0.0318(12) 0.0364(12) -0.0119(9) -0.0002(10) -0.0024(9) C6C 0.026(2) 0.0391(18) 0.0338(18) -0.0061(14) 0.0066(15) -0.0128(15) C7C 0.0174(18) 0.0303(17) 0.048(2) -0.0085(14) -0.0125(16) 0.0008(14) C8C 0.030(2) 0.0220(16) 0.0416(19) -0.0066(13) 0.0066(16) -0.0009(14) C9C 0.0164(17) 0.0182(14) 0.0438(19) -0.0129(13) 0.0014(14) 0.0024(12) C10C 0.0293(19) 0.0151(14) 0.0316(16) -0.0071(12) -0.0023(14) -0.0001(13) C11C 0.029(2) 0.0144(14) 0.0468(19) -0.0052(13) -0.0006(16) -0.0019(13) C12C 0.031(2) 0.0143(14) 0.0344(17) -0.0057(12) 0.0006(15) 0.0030(13) C13C 0.0078(15) 0.0348(17) 0.0343(17) -0.0004(13) -0.0009(13) 0.0004(13) C14C 0.0113(17) 0.0332(17) 0.0459(19) -0.0090(14) -0.0052(14) -0.0015(14) C15C 0.0236(19) 0.0271(16) 0.051(2) -0.0024(14) 0.0033(16) 0.0008(14) C16C 0.053(3) 0.0314(17) 0.0353(19) -0.0048(14) 0.0120(17) 0.0017(16) C17C 0.050(2) 0.0216(16) 0.0328(18) 0.0001(13) -0.0004(16) 0.0061(15) C18C 0.062(3) 0.0320(19) 0.049(2) -0.0051(16) -0.0143(18) -0.0123(19) C19C 0.105(5) 0.102(4) 0.048(2) -0.005(2) 0.002(2) -0.006(3) C20C 0.166(7) 0.151(7) 0.075(4) 0.010(4) -0.004(4) 0.002(5) C21C 0.198(9) 0.131(6) 0.080(5) -0.009(4) -0.007(5) -0.020(6) C22C 0.170(8) 0.155(7) 0.101(5) 0.005(5) -0.011(6) -0.019(6) C23C 0.211(10) 0.156(7) 0.105(5) 0.017(4) -0.008(6) -0.002(6) C24C 0.193(9) 0.177(7) 0.090(5) 0.007(5) 0.007(5) 0.019(6) C25C 0.144(8) 0.134(6) 0.136(6) 0.011(5) -0.001(5) -0.006(6) C26C 0.221(10) 0.167(8) 0.101(5) 0.011(5) 0.019(5) -0.006(7) C27C 0.047(2) 0.0338(18) 0.0341(18) -0.0156(14) -0.0076(16) 0.0210(16) C28C 0.042(2) 0.0270(16) 0.0355(18) -0.0060(13) -0.0096(16) 0.0075(15) C29C 0.050(3) 0.054(2) 0.036(2) 0.0070(16) -0.0153(18) -0.0051(19) O1D 0.0204(12) 0.0269(11) 0.0331(11) -0.0086(9) 0.0013(9) -0.0001(9) C1D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C2D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C3D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C4D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C5D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C6D 0.0158(7) 0.0247(6) 0.0327(6) -0.0042(5) -0.0042(5) -0.0034(5) C7D 0.0142(18) 0.0361(18) 0.0436(19) -0.0034(14) -0.0051(15) -0.0022(14) C8D 0.037(2) 0.0150(14) 0.046(2) -0.0106(13) -0.0003(16) 0.0038(14) C9D 0.0282(19) 0.0220(15) 0.0348(18) -0.0081(13) -0.0013(15) 0.0036(14) C10D 0.0314(19) 0.0183(14) 0.0231(15) -0.0038(11) -0.0058(14) 0.0009(13) C11D 0.033(2) 0.0222(15) 0.0310(17) -0.0070(12) -0.0090(15) 0.0044(14) C12D 0.044(2) 0.0226(16) 0.0239(16) -0.0041(12) -0.0034(15) 0.0018(15) C13D 0.031(2) 0.043(2) 0.0395(19) -0.0097(15) -0.0004(16) -0.0041(16) C14D 0.029(2) 0.0401(18) 0.0260(17) -0.0074(13) -0.0035(14) 0.0030(15) C15D 0.046(3) 0.059(2) 0.043(2) -0.0108(17) -0.0140(18) 0.004(2) C16D 0.053(3) 0.052(2) 0.034(2) -0.0002(16) -0.0129(18) 0.0056(19) C17D 0.039(2) 0.0298(17) 0.0340(18) -0.0035(14) -0.0084(16) 0.0048(15) C18D 0.046(2) 0.048(2) 0.044(2) -0.0192(14) -0.0001(18) -0.0104(18) C19D 0.108(5) 0.125(5) 0.050(3) 0.019(2) -0.001(3) -0.002(3) C20D 0.135(6) 0.168(6) 0.064(4) 0.012(4) -0.013(4) 0.021(5) C21D 0.146(6) 0.257(9) 0.052(4) 0.017(4) 0.000(4) 0.016(6) C22D 0.157(6) 0.216(9) 0.081(4) 0.009(5) -0.010(5) 0.017(5) C23D 0.191(9) 0.274(11) 0.077(4) 0.023(6) -0.029(5) -0.027(6) C24D 0.177(8) 0.185(7) 0.072(4) 0.025(4) -0.016(4) 0.028(6) C25D 0.136(7) 0.223(8) 0.065(4) 0.026(4) -0.005(4) 0.008(6) C26D 0.124(6) 0.190(7) 0.084(4) 0.015(4) -0.002(4) 0.009(5) C27D 0.051(2) 0.0164(15) 0.0357(18) -0.0032(12) -0.0068(16) 0.0053(15) C28D 0.060(3) 0.0239(16) 0.0322(18) -0.0011(13) 0.0032(17) 0.0086(16) C29D 0.064(3) 0.065(3) 0.031(2) -0.0128(17) 0.0064(19) -0.009(2) O1W 0.0345(16) 0.0436(14) 0.0289(12) -0.0117(10) 0.0027(11) 0.0003(11) 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' 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 C1 O1 H1O 109.5 . . ? O1 C1 C2 109.6(2) . . ? O1 C1 H1AA 109.7 . . ? C2 C1 H1AA 109.7 . . ? O1 C1 H1BA 109.7 . . ? C2 C1 H1BA 109.7 . . ? H1AA C1 H1BA 108.2 . . ? C3 C2 C7 118.7(3) . . ? C3 C2 C1 121.8(3) . . ? C7 C2 C1 119.4(3) . . ? C2 C3 C4 122.8(3) . . ? C2 C3 H3 118.6 . . ? C4 C3 H3 118.6 . . ? C3 C4 C5 118.8(3) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 119.1(3) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C7 122.3(3) . . ? C5 C6 H6 118.8 . . ? C7 C6 H6 118.8 . . ? C6 C7 C2 118.1(3) . . ? C6 C7 H7 121.0 . . ? C2 C7 H7 121.0 . . ? C1A O1A H1AO 109.5 . . ? O1A C1A C6A 107.8(2) . . ? O1A C1A C2A 111.5(2) . . ? C6A C1A C2A 110.7(2) . . ? O1A C1A H1A 108.9 . . ? C6A C1A H1A 108.9 . . ? C2A C1A H1A 108.9 . . ? C1A C2A C3A 111.7(2) . . ? C1A C2A H2A 109.3 . . ? C3A C2A H2A 109.3 . . ? C1A C2A H2B 109.3 . . ? C3A C2A H2B 109.3 . . ? H2A C2A H2B 107.9 . . ? C7A C3A C4A 123.1(3) . . ? C7A C3A C2A 119.8(3) . . ? C4A C3A C2A 116.9(2) . . ? C3A C4A C27A 108.6(3) . . ? C3A C4A C5A 109.6(2) . . ? C27A C4A C5A 110.2(2) . . ? C3A C4A C10A 111.0(2) . . ? C27A C4A C10A 110.8(2) . . ? C5A C4A C10A 106.7(2) . . ? C6A C5A C4A 113.4(2) . . ? C6A C5A H5A 108.9 . . ? C4A C5A H5A 108.9 . . ? C6A C5A H5B 108.9 . . ? C4A C5A H5B 108.9 . . ? H5A C5A H5B 107.7 . . ? C1A C6A C5A 111.3(3) . . ? C1A C6A H6A 109.4 . . ? C5A C6A H6A 109.4 . . ? C1A C6A H6B 109.4 . . ? C5A C6A H6B 109.4 . . ? H6A C6A H6B 108.0 . . ? C3A C7A C8A 124.4(3) . . ? C3A C7A H7A 117.8 . . ? C8A C7A H7A 117.8 . . ? C7A C8A C9A 113.6(2) . . ? C7A C8A H8A 108.8 . . ? C9A C8A H8A 108.8 . . ? C7A C8A H8B 108.8 . . ? C9A C8A H8B 108.8 . . ? H8A C8A H8B 107.7 . . ? C8A C9A C10A 110.8(2) . . ? C8A C9A C11A 110.9(2) . . ? C10A C9A C11A 108.5(2) . . ? C8A C9A H9A 108.9 . . ? C10A C9A H9A 108.9 . . ? C11A C9A H9A 108.9 . . ? C14A C10A C9A 111.1(2) . . ? C14A C10A C4A 115.1(2) . . ? C9A C10A C4A 112.1(2) . . ? C14A C10A H10A 105.9 . . ? C9A C10A H10A 105.9 . . ? C4A C10A H10A 105.9 . . ? C12A C11A C15A 105.1(2) . . ? C12A C11A C9A 114.9(2) . . ? C15A C11A C9A 119.0(2) . . ? C12A C11A H11A 105.6 . . ? C15A C11A H11A 105.6 . . ? C9A C11A H11A 105.6 . . ? C11A C12A C28A 112.4(2) . . ? C11A C12A C17A 100.7(2) . . ? C28A C12A C17A 110.1(2) . . ? C11A C12A C13A 106.3(2) . . ? C28A C12A C13A 111.5(2) . . ? C17A C12A C13A 115.4(2) . . ? C14A C13A C12A 109.7(2) . . ? C14A C13A H13A 109.7 . . ? C12A C13A H13A 109.7 . . ? C14A C13A H13B 109.7 . . ? C12A C13A H13B 109.7 . . ? H13A C13A H13B 108.2 . . ? C10A C14A C13A 116.0(2) . . ? C10A C14A H14A 108.3 . . ? C13A C14A H14A 108.3 . . ? C10A C14A H14B 108.3 . . ? C13A C14A H14B 108.3 . . ? H14A C14A H14B 107.4 . . ? C11A C15A C16A 102.7(2) . . ? C11A C15A H15A 111.2 . . ? C16A C15A H15A 111.2 . . ? C11A C15A H15B 111.2 . . ? C16A C15A H15B 111.2 . . ? H15A C15A H15B 109.1 . . ? C17A C16A C15A 106.6(2) . . ? C17A C16A H16A 110.4 . . ? C15A C16A H16A 110.4 . . ? C17A C16A H16B 110.4 . . ? C15A C16A H16B 110.4 . . ? H16A C16A H16B 108.6 . . ? C16A C17A C18A 112.1(3) . . ? C16A C17A C12A 104.3(2) . . ? C18A C17A C12A 119.8(3) . . ? C16A C17A H17A 106.6 . . ? C18A C17A H17A 106.6 . . ? C12A C17A H17A 106.6 . . ? C17A C18A C19A 111.9(3) . . ? C17A C18A C29A 112.0(3) . . ? C19A C18A C29A 108.6(4) . . ? C17A C18A H18A 108.0 . . ? C19A C18A H18A 108.0 . . ? C29A C18A H18A 108.0 . . ? C20A C19A C18A 113.0(3) . . ? C20A C19A H19A 109.0 . . ? C18A C19A H19A 109.0 . . ? C20A C19A H19B 109.0 . . ? C18A C19A H19B 109.0 . . ? H19A C19A H19B 107.8 . . ? C21A C20A C19A 118.1(4) . . ? C21A C20A H20A 107.8 . . ? C19A C20A H20A 107.8 . . ? C21A C20A H20B 107.8 . . ? C19A C20A H20B 107.8 . . ? H20A C20A H20B 107.1 . . ? C20A C21A C22A 118.4(4) . . ? C20A C21A C25A 112.2(3) . . ? C22A C21A C25A 113.1(3) . . ? C20A C21A H21A 103.7 . . ? C22A C21A H21A 103.7 . . ? C25A C21A H21A 103.7 . . ? C24A C22A C23A 108.3(4) . . ? C24A C22A C21A 115.3(4) . . ? C23A C22A C21A 110.8(4) . . ? C24A C22A H22A 107.4 . . ? C23A C22A H22A 107.4 . . ? C21A C22A H22A 107.4 . . ? C22A C23A H23A 109.5 . . ? C22A C23A H23B 109.5 . . ? H23A C23A H23B 109.5 . . ? C22A C23A H23C 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C22A C24A H24A 109.5 . . ? C22A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C22A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C26A C25A C21A 116.4(4) . . ? C26A C25A H25A 108.2 . . ? C21A C25A H25A 108.2 . . ? C26A C25A H25B 108.2 . . ? C21A C25A H25B 108.2 . . ? H25A C25A H25B 107.3 . . ? C25A C26A H26A 109.5 . . ? C25A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C25A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C4A C27A H27A 109.5 . . ? C4A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C4A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C12A C28A H28A 109.5 . . ? C12A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C12A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C18A C29A H29A 109.5 . . ? C18A C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C18A C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C1B O1B H1BO 109.5 . . ? O1B C1B C6B 111.9(2) . . ? O1B C1B C2B 113.1(2) . . ? C6B C1B C2B 108.2(2) . . ? O1B C1B H1B 107.8 . . ? C6B C1B H1B 107.8 . . ? C2B C1B H1B 107.8 . . ? C1B C2B C3B 110.9(2) . . ? C1B C2B H2C 109.5 . . ? C3B C2B H2C 109.5 . . ? C1B C2B H2D 109.5 . . ? C3B C2B H2D 109.5 . . ? H2C C2B H2D 108.0 . . ? C7B C3B C2B 120.8(3) . . ? C7B C3B C4B 121.2(3) . . ? C2B C3B C4B 115.2(3) . . ? C5B C4B C3B 110.2(2) . . ? C5B C4B C10B 110.0(2) . . ? C3B C4B C10B 107.4(2) . . ? C5B C4B C27B 109.2(2) . . ? C3B C4B C27B 108.2(2) . . ? C10B C4B C27B 111.8(2) . . ? C6B C5B C4B 115.3(2) . . ? C6B C5B H5C 108.4 . . ? C4B C5B H5C 108.4 . . ? C6B C5B H5D 108.4 . . ? C4B C5B H5D 108.4 . . ? H5C C5B H5D 107.5 . . ? C5B C6B C1B 110.8(2) . . ? C5B C6B H6C 109.5 . . ? C1B C6B H6C 109.5 . . ? C5B C6B H6D 109.5 . . ? C1B C6B H6D 109.5 . . ? H6C C6B H6D 108.1 . . ? C3B C7B C8B 123.7(3) . . ? C3B C7B H7B 118.2 . . ? C8B C7B H7B 118.2 . . ? C7B C8B C9B 115.1(3) . . ? C7B C8B H8C 108.5 . . ? C9B C8B H8C 108.5 . . ? C7B C8B H8D 108.5 . . ? C9B C8B H8D 108.5 . . ? H8C C8B H8D 107.5 . . ? C11B C9B C8B 112.0(2) . . ? C11B C9B C10B 109.3(2) . . ? C8B C9B C10B 109.4(2) . . ? C11B C9B H9B 108.7 . . ? C8B C9B H9B 108.7 . . ? C10B C9B H9B 108.7 . . ? C14B C10B C9B 111.7(2) . . ? C14B C10B C4B 113.0(2) . . ? C9B C10B C4B 113.5(2) . . ? C14B C10B H10B 105.9 . . ? C9B C10B H10B 105.9 . . ? C4B C10B H10B 105.9 . . ? C9B C11B C12B 115.5(2) . . ? C9B C11B C15B 118.4(2) . . ? C12B C11B C15B 105.2(2) . . ? C9B C11B H11B 105.5 . . ? C12B C11B H11B 105.5 . . ? C15B C11B H11B 105.5 . . ? C13B C12B C28B 111.9(2) . . ? C13B C12B C11B 106.2(2) . . ? C28B C12B C11B 112.2(2) . . ? C13B C12B C17B 117.0(2) . . ? C28B C12B C17B 109.4(2) . . ? C11B C12B C17B 99.5(2) . . ? C12B C13B C14B 112.0(2) . . ? C12B C13B H13C 109.2 . . ? C14B C13B H13C 109.2 . . ? C12B C13B H13D 109.2 . . ? C14B C13B H13D 109.2 . . ? H13C C13B H13D 107.9 . . ? C10B C14B C13B 112.6(2) . . ? C10B C14B H14C 109.1 . . ? C13B C14B H14C 109.1 . . ? C10B C14B H14D 109.1 . . ? C13B C14B H14D 109.1 . . ? H14C C14B H14D 107.8 . . ? C11B C15B C16B 103.4(2) . . ? C11B C15B H15C 111.1 . . ? C16B C15B H15C 111.1 . . ? C11B C15B H15D 111.1 . . ? C16B C15B H15D 111.1 . . ? H15C C15B H15D 109.0 . . ? C17B C16B C15B 107.7(2) . . ? C17B C16B H16C 110.2 . . ? C15B C16B H16C 110.2 . . ? C17B C16B H16D 110.2 . . ? C15B C16B H16D 110.2 . . ? H16C C16B H16D 108.5 . . ? C16B C17B C18B 113.0(2) . . ? C16B C17B C12B 103.8(2) . . ? C18B C17B C12B 118.9(2) . . ? C16B C17B H17B 106.8 . . ? C18B C17B H17B 106.8 . . ? C12B C17B H17B 106.8 . . ? C29B C18B C19B 111.4(3) . . ? C29B C18B C17B 112.9(3) . . ? C19B C18B C17B 109.8(3) . . ? C29B C18B H18B 107.5 . . ? C19B C18B H18B 107.5 . . ? C17B C18B H18B 107.5 . . ? C18B C19B C20B 117.2(3) . . ? C18B C19B H19C 108.0 . . ? C20B C19B H19C 108.0 . . ? C18B C19B H19D 108.0 . . ? C20B C19B H19D 108.0 . . ? H19C C19B H19D 107.2 . . ? C21B C20B C19B 113.8(3) . . ? C21B C20B H20C 108.8 . . ? C19B C20B H20C 108.8 . . ? C21B C20B H20D 108.8 . . ? C19B C20B H20D 108.8 . . ? H20C C20B H20D 107.7 . . ? C25B C21B C22B 114.0(3) . . ? C25B C21B C20B 109.2(3) . . ? C22B C21B C20B 111.9(3) . . ? C25B C21B H21B 107.1 . . ? C22B C21B H21B 107.1 . . ? C20B C21B H21B 107.1 . . ? C24B C22B C23B 108.9(3) . . ? C24B C22B C21B 114.7(3) . . ? C23B C22B C21B 113.8(3) . . ? C24B C22B H22B 106.3 . . ? C23B C22B H22B 106.3 . . ? C21B C22B H22B 106.3 . . ? C22B C23B H23D 109.5 . . ? C22B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? C22B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? C22B C24B H24D 109.5 . . ? C22B C24B H24E 109.5 . . ? H24D C24B H24E 109.5 . . ? C22B C24B H24F 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C21B C25B C26B 116.4(3) . . ? C21B C25B H25C 108.2 . . ? C26B C25B H25C 108.2 . . ? C21B C25B H25D 108.2 . . ? C26B C25B H25D 108.2 . . ? H25C C25B H25D 107.3 . . ? C25B C26B H26D 109.5 . . ? C25B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C25B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C4B C27B H27D 109.5 . . ? C4B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C4B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C12B C28B H28D 109.5 . . ? C12B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C12B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C18B C29B H29D 109.5 . . ? C18B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C18B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C1C O1C H1CO 109.5 . . ? O1C C1C C2C 108.5(2) . . ? O1C C1C C6C 111.6(2) . . ? C2C C1C C6C 109.9(2) . . ? O1C C1C H1C 108.9 . . ? C2C C1C H1C 108.9 . . ? C6C C1C H1C 108.9 . . ? C1C C2C C3C 113.5(2) . . ? C1C C2C H2E 108.9 . . ? C3C C2C H2E 108.9 . . ? C1C C2C H2F 108.9 . . ? C3C C2C H2F 108.9 . . ? H2E C2C H2F 107.7 . . ? C7C C3C C2C 121.3(3) . . ? C7C C3C C4C 121.6(3) . . ? C2C C3C C4C 117.1(2) . . ? C3C C4C C10C 110.6(2) . . ? C3C C4C C27C 107.5(2) . . ? C10C C4C C27C 111.5(2) . . ? C3C C4C C5C 107.9(2) . . ? C10C C4C C5C 109.8(2) . . ? C27C C4C C5C 109.4(2) . . ? C6C C5C C4C 114.1(2) . . ? C6C C5C H5E 108.7 . . ? C4C C5C H5E 108.7 . . ? C6C C5C H5F 108.7 . . ? C4C C5C H5F 108.7 . . ? H5E C5C H5F 107.6 . . ? C1C C6C C5C 110.6(2) . . ? C1C C6C H6E 109.5 . . ? C5C C6C H6E 109.5 . . ? C1C C6C H6F 109.5 . . ? C5C C6C H6F 109.5 . . ? H6E C6C H6F 108.1 . . ? C3C C7C C8C 125.1(3) . . ? C3C C7C H7C 117.5 . . ? C8C C7C H7C 117.5 . . ? C7C C8C C9C 114.2(2) . . ? C7C C8C H8E 108.7 . . ? C9C C8C H8E 108.7 . . ? C7C C8C H8F 108.7 . . ? C9C C8C H8F 108.7 . . ? H8E C8C H8F 107.6 . . ? C11C C9C C8C 112.1(2) . . ? C11C C9C C10C 110.1(2) . . ? C8C C9C C10C 109.9(2) . . ? C11C C9C H9C 108.2 . . ? C8C C9C H9C 108.2 . . ? C10C C9C H9C 108.2 . . ? C14C C10C C9C 112.0(2) . . ? C14C C10C C4C 113.6(2) . . ? C9C C10C C4C 113.5(2) . . ? C14C C10C H10C 105.6 . . ? C9C C10C H10C 105.6 . . ? C4C C10C H10C 105.6 . . ? C15C C11C C9C 119.3(3) . . ? C15C C11C C12C 104.4(2) . . ? C9C C11C C12C 115.7(2) . . ? C15C C11C H11C 105.4 . . ? C9C C11C H11C 105.4 . . ? C12C C11C H11C 105.4 . . ? C28C C12C C17C 111.2(2) . . ? C28C C12C C13C 110.7(2) . . ? C17C C12C C13C 118.5(2) . . ? C28C C12C C11C 110.9(2) . . ? C17C C12C C11C 99.5(2) . . ? C13C C12C C11C 105.2(2) . . ? C14C C13C C12C 113.0(2) . . ? C14C C13C H13E 109.0 . . ? C12C C13C H13E 109.0 . . ? C14C C13C H13F 109.0 . . ? C12C C13C H13F 109.0 . . ? H13E C13C H13F 107.8 . . ? C10C C14C C13C 115.9(2) . . ? C10C C14C H14F 108.3 . . ? C13C C14C H14F 108.3 . . ? C10C C14C H14E 108.3 . . ? C13C C14C H14E 108.3 . . ? H14F C14C H14E 107.4 . . ? C11C C15C C16C 104.1(3) . . ? C11C C15C H15F 110.9 . . ? C16C C15C H15F 110.9 . . ? C11C C15C H15E 110.9 . . ? C16C C15C H15E 110.9 . . ? H15F C15C H15E 108.9 . . ? C17C C16C C15C 105.8(2) . . ? C17C C16C H16E 110.6 . . ? C15C C16C H16E 110.6 . . ? C17C C16C H16F 110.6 . . ? C15C C16C H16F 110.6 . . ? H16E C16C H16F 108.7 . . ? C12C C17C C16C 106.0(3) . . ? C12C C17C C18C 118.0(3) . . ? C16C C17C C18C 112.3(3) . . ? C12C C17C H17C 106.6 . . ? C16C C17C H17C 106.6 . . ? C18C C17C H17C 106.6 . . ? C19C C18C C29C 112.2(3) . . ? C19C C18C C17C 109.6(3) . . ? C29C C18C C17C 114.7(3) . . ? C19C C18C H18C 106.6 . . ? C29C C18C H18C 106.6 . . ? C17C C18C H18C 106.6 . . ? C20C C19C C18C 118.2(5) . . ? C20C C19C H19E 107.8 . . ? C18C C19C H19E 107.8 . . ? C20C C19C H19F 107.8 . . ? C18C C19C H19F 107.8 . . ? H19E C19C H19F 107.1 . . ? C21C C20C C19C 117.7(6) . . ? C21C C20C H20E 107.9 . . ? C19C C20C H20E 107.9 . . ? C21C C20C H20F 107.9 . . ? C19C C20C H20F 107.9 . . ? H20E C20C H20F 107.2 . . ? C20C C21C C25C 104.9(6) . . ? C20C C21C C22C 121.5(6) . . ? C25C C21C C22C 108.8(5) . . ? C20C C21C H21C 107.0 . . ? C25C C21C H21C 107.0 . . ? C22C C21C H21C 107.0 . . ? C24C C22C C21C 110.4(6) . . ? C24C C22C C23C 113.1(6) . . ? C21C C22C C23C 109.6(5) . . ? C24C C22C H22C 107.9 . . ? C21C C22C H22C 107.9 . . ? C23C C22C H22C 107.9 . . ? C22C C23C H23G 109.5 . . ? C22C C23C H23H 109.5 . . ? H23G C23C H23H 109.5 . . ? C22C C23C H23I 109.5 . . ? H23G C23C H23I 109.5 . . ? H23H C23C H23I 109.5 . . ? C22C C24C H24G 109.5 . . ? C22C C24C H24H 109.5 . . ? H24G C24C H24H 109.5 . . ? C22C C24C H24I 109.5 . . ? H24G C24C H24I 109.5 . . ? H24H C24C H24I 109.5 . . ? C21C C25C C26C 109.6(6) . . ? C21C C25C H25E 109.7 . . ? C26C C25C H25E 109.7 . . ? C21C C25C H25F 109.7 . . ? C26C C25C H25F 109.7 . . ? H25E C25C H25F 108.2 . . ? C25C C26C H26G 109.5 . . ? C25C C26C H26H 109.5 . . ? H26G C26C H26H 109.5 . . ? C25C C26C H26I 109.5 . . ? H26G C26C H26I 109.5 . . ? H26H C26C H26I 109.5 . . ? C4C C27C H27G 109.5 . . ? C4C C27C H27H 109.5 . . ? H27G C27C H27H 109.5 . . ? C4C C27C H27I 109.5 . . ? H27G C27C H27I 109.5 . . ? H27H C27C H27I 109.5 . . ? C12C C28C H28G 109.5 . . ? C12C C28C H28H 109.5 . . ? H28G C28C H28H 109.5 . . ? C12C C28C H28I 109.5 . . ? H28G C28C H28I 109.5 . . ? H28H C28C H28I 109.5 . . ? C18C C29C H29G 109.5 . . ? C18C C29C H29H 109.5 . . ? H29G C29C H29H 109.5 . . ? C18C C29C H29I 109.5 . . ? H29G C29C H29I 109.5 . . ? H29H C29C H29I 109.5 . . ? C1D O1D H1DO 109.5 . . ? O1D C1D C6D 113.7(2) . . ? O1D C1D C2D 108.9(2) . . ? C6D C1D C2D 109.9(2) . . ? O1D C1D H1D 108.0 . . ? C6D C1D H1D 108.0 . . ? C2D C1D H1D 108.0 . . ? C1D C2D C3D 112.5(2) . . ? C1D C2D H2G 109.1 . . ? C3D C2D H2G 109.1 . . ? C1D C2D H2H 109.1 . . ? C3D C2D H2H 109.1 . . ? H2G C2D H2H 107.8 . . ? C7D C3D C2D 119.8(3) . . ? C7D C3D C4D 125.0(3) . . ? C2D C3D C4D 115.1(3) . . ? C5D C4D C3D 109.4(2) . . ? C5D C4D C27D 109.3(3) . . ? C3D C4D C27D 109.4(2) . . ? C5D C4D C10D 109.5(2) . . ? C3D C4D C10D 108.0(2) . . ? C27D C4D C10D 111.2(2) . . ? C4D C5D C6D 114.3(2) . . ? C4D C5D H5G 108.7 . . ? C6D C5D H5G 108.7 . . ? C4D C5D H5H 108.7 . . ? C6D C5D H5H 108.7 . . ? H5G C5D H5H 107.6 . . ? C1D C6D C5D 111.0(2) . . ? C1D C6D H6G 109.4 . . ? C5D C6D H6G 109.4 . . ? C1D C6D H6H 109.4 . . ? C5D C6D H6H 109.4 . . ? H6G C6D H6H 108.0 . . ? C3D C7D C8D 123.4(3) . . ? C3D C7D H7D 118.3 . . ? C8D C7D H7D 118.3 . . ? C7D C8D C9D 113.0(3) . . ? C7D C8D H8H 109.0 . . ? C9D C8D H8H 109.0 . . ? C7D C8D H8G 109.0 . . ? C9D C8D H8G 109.0 . . ? H8H C8D H8G 107.8 . . ? C10D C9D C11D 110.6(2) . . ? C10D C9D C8D 110.6(2) . . ? C11D C9D C8D 109.8(3) . . ? C10D C9D H9D 108.6 . . ? C11D C9D H9D 108.6 . . ? C8D C9D H9D 108.6 . . ? C9D C10D C14D 111.6(2) . . ? C9D C10D C4D 114.0(2) . . ? C14D C10D C4D 112.0(2) . . ? C9D C10D H10D 106.2 . . ? C14D C10D H10D 106.2 . . ? C4D C10D H10D 106.2 . . ? C9D C11D C15D 119.8(3) . . ? C9D C11D C12D 115.4(3) . . ? C15D C11D C12D 103.5(2) . . ? C9D C11D H11D 105.7 . . ? C15D C11D H11D 105.7 . . ? C12D C11D H11D 105.7 . . ? C13D C12D C28D 111.8(3) . . ? C13D C12D C11D 105.6(2) . . ? C28D C12D C11D 111.9(2) . . ? C13D C12D C17D 116.3(3) . . ? C28D C12D C17D 110.4(2) . . ? C11D C12D C17D 100.0(3) . . ? C12D C13D C14D 111.5(3) . . ? C12D C13D H13G 109.3 . . ? C14D C13D H13G 109.3 . . ? C12D C13D H13H 109.3 . . ? C14D C13D H13H 109.3 . . ? H13G C13D H13H 108.0 . . ? C10D C14D C13D 113.0(3) . . ? C10D C14D H14G 109.0 . . ? C13D C14D H14G 109.0 . . ? C10D C14D H14H 109.0 . . ? C13D C14D H14H 109.0 . . ? H14G C14D H14H 107.8 . . ? C11D C15D C16D 105.1(3) . . ? C11D C15D H15G 110.7 . . ? C16D C15D H15G 110.7 . . ? C11D C15D H15H 110.7 . . ? C16D C15D H15H 110.7 . . ? H15G C15D H15H 108.8 . . ? C15D C16D C17D 105.6(3) . . ? C15D C16D H16G 110.6 . . ? C17D C16D H16G 110.6 . . ? C15D C16D H16H 110.6 . . ? C17D C16D H16H 110.6 . . ? H16G C16D H16H 108.8 . . ? C18D C17D C12D 120.5(3) . . ? C18D C17D C16D 111.4(3) . . ? C12D C17D C16D 104.4(3) . . ? C18D C17D H17D 106.6 . . ? C12D C17D H17D 106.6 . . ? C16D C17D H17D 106.6 . . ? C29D C18D C17D 113.5(3) . . ? C29D C18D C19D 110.6(3) . . ? C17D C18D C19D 110.4(3) . . ? C29D C18D H18D 107.4 . . ? C17D C18D H18D 107.4 . . ? C19D C18D H18D 107.4 . . ? C20D C19D C18D 113.9(4) . . ? C20D C19D H19G 108.8 . . ? C18D C19D H19G 108.8 . . ? C20D C19D H19H 108.8 . . ? C18D C19D H19H 108.8 . . ? H19G C19D H19H 107.7 . . ? C21D C20D C19D 114.9(5) . . ? C21D C20D H20G 108.5 . . ? C19D C20D H20G 108.5 . . ? C21D C20D H20H 108.5 . . ? C19D C20D H20H 108.5 . . ? H20G C20D H20H 107.5 . . ? C22D C21D C20D 117.6(5) . . ? C22D C21D C25D 112.4(5) . . ? C20D C21D C25D 110.3(6) . . ? C22D C21D H21D 105.1 . . ? C20D C21D H21D 105.1 . . ? C25D C21D H21D 105.1 . . ? C21D C22D C24D 111.3(6) . . ? C21D C22D C23D 110.0(7) . . ? C24D C22D C23D 114.9(7) . . ? C21D C22D H22D 106.7 . . ? C24D C22D H22D 106.7 . . ? C23D C22D H22D 106.7 . . ? C22D C23D H23J 109.5 . . ? C22D C23D H23K 109.5 . . ? H23J C23D H23K 109.5 . . ? C22D C23D H23L 109.5 . . ? H23J C23D H23L 109.5 . . ? H23K C23D H23L 109.5 . . ? C22D C24D H24J 109.5 . . ? C22D C24D H24K 109.5 . . ? H24J C24D H24K 109.5 . . ? C22D C24D H24L 109.5 . . ? H24J C24D H24L 109.5 . . ? H24K C24D H24L 109.5 . . ? C26D C25D C21D 108.1(5) . . ? C26D C25D H25G 110.1 . . ? C21D C25D H25G 110.1 . . ? C26D C25D H25H 110.1 . . ? C21D C25D H25H 110.1 . . ? H25G C25D H25H 108.4 . . ? C25D C26D H26J 109.5 . . ? C25D C26D H26K 109.5 . . ? H26J C26D H26K 109.5 . . ? C25D C26D H26L 109.5 . . ? H26J C26D H26L 109.5 . . ? H26K C26D H26L 109.5 . . ? C4D C27D H27J 109.5 . . ? C4D C27D H27K 109.5 . . ? H27J C27D H27K 109.5 . . ? C4D C27D H27L 109.5 . . ? H27J C27D H27L 109.5 . . ? H27K C27D H27L 109.5 . . ? C12D C28D H28J 109.5 . . ? C12D C28D H28K 109.5 . . ? H28J C28D H28K 109.5 . . ? C12D C28D H28L 109.5 . . ? H28J C28D H28L 109.5 . . ? H28K C28D H28L 109.5 . . ? C18D C29D H29J 109.5 . . ? C18D C29D H29K 109.5 . . ? H29J C29D H29K 109.5 . . ? C18D C29D H29L 109.5 . . ? H29J C29D H29L 109.5 . . ? H29K C29D H29L 109.5 . . ? H1WA O1W H1WB 101(2) . . ? 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 C1 1.405(3) . ? O1 H1O 0.8400 . ? C1 C2 1.510(4) . ? C1 H1AA 0.9900 . ? C1 H1BA 0.9900 . ? C2 C3 1.363(4) . ? C2 C7 1.425(4) . ? C3 C4 1.388(4) . ? C3 H3 0.9500 . ? C4 C5 1.402(4) . ? C4 H4 0.9500 . ? C5 C6 1.371(4) . ? C5 H5 0.9500 . ? C6 C7 1.397(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? O1A C1A 1.439(3) . ? O1A H1AO 0.8400 . ? C1A C6A 1.493(4) . ? C1A C2A 1.506(4) . ? C1A H1A 1.0000 . ? C2A C3A 1.535(4) . ? C2A H2A 0.9900 . ? C2A H2B 0.9900 . ? C3A C7A 1.343(4) . ? C3A C4A 1.498(4) . ? C4A C27A 1.534(4) . ? C4A C5A 1.545(4) . ? C4A C10A 1.573(4) . ? C5A C6A 1.544(4) . ? C5A H5A 0.9900 . ? C5A H5B 0.9900 . ? C6A H6A 0.9900 . ? C6A H6B 0.9900 . ? C7A C8A 1.501(4) . ? C7A H7A 0.9500 . ? C8A C9A 1.538(4) . ? C8A H8A 0.9900 . ? C8A H8B 0.9900 . ? C9A C10A 1.540(4) . ? C9A C11A 1.544(4) . ? C9A H9A 1.0000 . ? C10A C14A 1.505(4) . ? C10A H10A 1.0000 . ? C11A C12A 1.531(4) . ? C11A C15A 1.540(4) . ? C11A H11A 1.0000 . ? C12A C28A 1.541(3) . ? C12A C17A 1.550(4) . ? C12A C13A 1.561(4) . ? C13A C14A 1.537(4) . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C15A C16A 1.587(4) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C17A 1.538(4) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A C18A 1.545(5) . ? C17A H17A 1.0000 . ? C18A C19A 1.548(5) . ? C18A C29A 1.560(6) . ? C18A H18A 1.0000 . ? C19A C20A 1.540(5) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.488(5) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A C22A 1.530(6) . ? C21A C25A 1.583(5) . ? C21A H21A 1.0000 . ? C22A C24A 1.480(5) . ? C22A C23A 1.502(6) . ? C22A H22A 1.0000 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C25A C26A 1.421(6) . ? C25A H25A 0.9900 . ? C25A H25B 0.9900 . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? O1B C1B 1.425(3) . ? O1B H1BO 0.8400 . ? C1B C6B 1.534(4) . ? C1B C2B 1.534(4) . ? C1B H1B 1.0000 . ? C2B C3B 1.544(4) . ? C2B H2C 0.9900 . ? C2B H2D 0.9900 . ? C3B C7B 1.325(4) . ? C3B C4B 1.550(4) . ? C4B C5B 1.535(4) . ? C4B C10B 1.555(4) . ? C4B C27B 1.567(4) . ? C5B C6B 1.517(4) . ? C5B H5C 0.9900 . ? C5B H5D 0.9900 . ? C6B H6C 0.9900 . ? C6B H6D 0.9900 . ? C7B C8B 1.490(4) . ? C7B H7B 0.9500 . ? C8B C9B 1.521(4) . ? C8B H8C 0.9900 . ? C8B H8D 0.9900 . ? C9B C11B 1.503(4) . ? C9B C10B 1.538(4) . ? C9B H9B 1.0000 . ? C10B C14B 1.537(4) . ? C10B H10B 1.0000 . ? C11B C12B 1.537(4) . ? C11B C15B 1.543(4) . ? C11B H11B 1.0000 . ? C12B C13B 1.511(4) . ? C12B C28B 1.523(3) . ? C12B C17B 1.590(4) . ? C13B C14B 1.549(4) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C15B C16B 1.556(4) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C17B 1.534(4) . ? C16B H16C 0.9900 . ? C16B H16D 0.9900 . ? C17B C18B 1.551(4) . ? C17B H17B 1.0000 . ? C18B C29B 1.515(5) . ? C18B C19B 1.526(5) . ? C18B H18B 1.0000 . ? C19B C20B 1.554(5) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C21B 1.538(5) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B C25B 1.521(5) . ? C21B C22B 1.530(5) . ? C21B H21B 1.0000 . ? C22B C24B 1.530(5) . ? C22B C23B 1.533(5) . ? C22B H22B 1.0000 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C25B C26B 1.530(4) . ? C25B H25C 0.9900 . ? C25B H25D 0.9900 . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C27B H27D 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? O1C C1C 1.439(3) . ? O1C H1CO 0.8400 . ? C1C C2C 1.504(4) . ? C1C C6C 1.520(4) . ? C1C H1C 1.0000 . ? C2C C3C 1.510(4) . ? C2C H2E 0.9900 . ? C2C H2F 0.9900 . ? C3C C7C 1.348(4) . ? C3C C4C 1.547(4) . ? C4C C10C 1.551(4) . ? C4C C27C 1.551(4) . ? C4C C5C 1.551(4) . ? C5C C6C 1.523(4) . ? C5C H5E 0.9900 . ? C5C H5F 0.9900 . ? C6C H6E 0.9900 . ? C6C H6F 0.9900 . ? C7C C8C 1.500(4) . ? C7C H7C 0.9500 . ? C8C C9C 1.535(4) . ? C8C H8E 0.9900 . ? C8C H8F 0.9900 . ? C9C C11C 1.527(4) . ? C9C C10C 1.540(4) . ? C9C H9C 1.0000 . ? C10C C14C 1.515(4) . ? C10C H10C 1.0000 . ? C11C C15C 1.525(4) . ? C11C C12C 1.557(4) . ? C11C H11C 1.0000 . ? C12C C28C 1.527(4) . ? C12C C17C 1.535(4) . ? C12C C13C 1.543(4) . ? C13C C14C 1.518(4) . ? C13C H13E 0.9900 . ? C13C H13F 0.9900 . ? C14C H14F 0.9900 . ? C14C H14E 0.9900 . ? C15C C16C 1.558(5) . ? C15C H15F 0.9900 . ? C15C H15E 0.9900 . ? C16C C17C 1.537(5) . ? C16C H16E 0.9900 . ? C16C H16F 0.9900 . ? C17C C18C 1.569(5) . ? C17C H17C 1.0000 . ? C18C C19C 1.536(5) . ? C18C C29C 1.544(5) . ? C18C H18C 1.0000 . ? C19C C20C 1.494(7) . ? C19C H19E 0.9900 . ? C19C H19F 0.9900 . ? C20C C21C 1.443(8) . ? C20C H20E 0.9900 . ? C20C H20F 0.9900 . ? C21C C25C 1.547(7) . ? C21C C22C 1.573(7) . ? C21C H21C 1.0000 . ? C22C C24C 1.467(7) . ? C22C C23C 1.602(8) . ? C22C H22C 1.0000 . ? C23C H23G 0.9800 . ? C23C H23H 0.9800 . ? C23C H23I 0.9800 . ? C24C H24G 0.9800 . ? C24C H24H 0.9800 . ? C24C H24I 0.9800 . ? C25C C26C 1.549(7) . ? C25C H25E 0.9900 . ? C25C H25F 0.9900 . ? C26C H26G 0.9800 . ? C26C H26H 0.9800 . ? C26C H26I 0.9800 . ? C27C H27G 0.9800 . ? C27C H27H 0.9800 . ? C27C H27I 0.9800 . ? C28C H28G 0.9800 . ? C28C H28H 0.9800 . ? C28C H28I 0.9800 . ? C29C H29G 0.9800 . ? C29C H29H 0.9800 . ? C29C H29I 0.9800 . ? O1D C1D 1.424(3) . ? O1D H1DO 0.8400 . ? C1D C6D 1.493(4) . ? C1D C2D 1.522(4) . ? C1D H1D 1.0000 . ? C2D C3D 1.523(4) . ? C2D H2G 0.9900 . ? C2D H2H 0.9900 . ? C3D C7D 1.335(4) . ? C3D C4D 1.528(4) . ? C4D C5D 1.526(4) . ? C4D C27D 1.533(4) . ? C4D C10D 1.575(4) . ? C5D C6D 1.531(4) . ? C5D H5G 0.9900 . ? C5D H5H 0.9900 . ? C6D H6G 0.9900 . ? C6D H6H 0.9900 . ? C7D C8D 1.509(4) . ? C7D H7D 0.9500 . ? C8D C9D 1.531(4) . ? C8D H8H 0.9900 . ? C8D H8G 0.9900 . ? C9D C10D 1.507(4) . ? C9D C11D 1.525(4) . ? C9D H9D 1.0000 . ? C10D C14D 1.547(4) . ? C10D H10D 1.0000 . ? C11D C15D 1.532(5) . ? C11D C12D 1.546(4) . ? C11D H11D 1.0000 . ? C12D C13D 1.530(4) . ? C12D C28D 1.543(4) . ? C12D C17D 1.563(4) . ? C13D C14D 1.567(4) . ? C13D H13G 0.9900 . ? C13D H13H 0.9900 . ? C14D H14G 0.9900 . ? C14D H14H 0.9900 . ? C15D C16D 1.546(5) . ? C15D H15G 0.9900 . ? C15D H15H 0.9900 . ? C16D C17D 1.565(5) . ? C16D H16G 0.9900 . ? C16D H16H 0.9900 . ? C17D C18D 1.536(4) . ? C17D H17D 1.0000 . ? C18D C29D 1.490(5) . ? C18D C19D 1.552(6) . ? C18D H18D 1.0000 . ? C19D C20D 1.549(7) . ? C19D H19G 0.9900 . ? C19D H19H 0.9900 . ? C20D C21D 1.532(8) . ? C20D H20G 0.9900 . ? C20D H20H 0.9900 . ? C21D C22D 1.515(7) . ? C21D C25D 1.555(7) . ? C21D H21D 1.0000 . ? C22D C24D 1.530(7) . ? C22D C23D 1.578(8) . ? C22D H22D 1.0000 . ? C23D H23J 0.9800 . ? C23D H23K 0.9800 . ? C23D H23L 0.9800 . ? C24D H24J 0.9800 . ? C24D H24K 0.9800 . ? C24D H24L 0.9800 . ? C25D C26D 1.523(7) . ? C25D H25G 0.9900 . ? C25D H25H 0.9900 . ? C26D H26J 0.9800 . ? C26D H26K 0.9800 . ? C26D H26L 0.9800 . ? C27D H27J 0.9800 . ? C27D H27K 0.9800 . ? C27D H27L 0.9800 . ? C28D H28J 0.9800 . ? C28D H28K 0.9800 . ? C28D H28L 0.9800 . ? C29D H29J 0.9800 . ? C29D H29K 0.9800 . ? C29D H29L 0.9800 . ? O1W H1WA 0.859(19) . ? O1W H1WB 0.830(13) . ?