#------------------------------------------------------------------------------ #$Date: 2024-05-01 03:35:29 +0300 (Wed, 01 May 2024) $ #$Revision: 291429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159927.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_7159927 loop_ _publ_author_name 'Li, Xiao-Dong' 'Li, Xiao-Ming' 'Wang, Bin-Gui' 'Li, Xin' _publ_section_title ; Antimicrobial sesterterpenoids with a unique 5/8/6/5 tetracyclic carbon-ring-system and diepoxide polyketides from a deep sea-sediment-sourced fungus Chaetomium globosum SD-347 ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB00449C _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C25 H42 O3' _chemical_formula_sum 'C25 H42 O3' _chemical_formula_weight 390.58 _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 geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-12-10 deposited with the CCDC. 2024-04-26 downloaded from the CCDC. ; _cell_angle_alpha 86.790(2) _cell_angle_beta 89.802(2) _cell_angle_gamma 73.896(2) _cell_formula_units_Z 2 _cell_length_a 7.9393(3) _cell_length_b 12.0041(5) _cell_length_c 12.3904(5) _cell_measurement_reflns_used 9948 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 68.37 _cell_measurement_theta_min 3.84 _cell_volume 1132.65(8) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_av_unetI/netI 0.0645 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 14451 _diffrn_reflns_point_group_measured_fraction_full 0.902 _diffrn_reflns_point_group_measured_fraction_max 0.898 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.364 _diffrn_reflns_theta_min 3.839 _exptl_absorpt_coefficient_mu 0.563 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.145 _exptl_crystal_description block _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.140 _exptl_transmission_factor_max 0.7531 _exptl_transmission_factor_min 0.5901 _refine_diff_density_max 0.321 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.064 _refine_ls_abs_structure_details ; Flack x determined using 2603 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.05(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 521 _refine_ls_number_reflns 7466 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0701 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.7950P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2320 _refine_ls_wR_factor_ref 0.2412 _reflns_Friedel_coverage 0.843 _reflns_Friedel_fraction_full 0.827 _reflns_Friedel_fraction_max 0.821 _reflns_number_gt 6571 _reflns_number_total 7466 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00449c2.cif _cod_data_source_block a _cod_database_code 7159927 _shelx_shelxl_version_number 2018/3 _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_estimated_absorpt_t_min 0.896 _shelx_estimated_absorpt_t_max 0.925 _shelx_res_file ; TITL a_a.res in P1 a.res created by SHELXL-2018/3 at 18:23:58 on 04-Dec-2019 CELL 1.54178 7.9393 12.0041 12.3904 86.790 89.802 73.896 ZERR 2.00 0.0003 0.0005 0.0005 0.002 0.002 0.002 LATT -1 SFAC C H O UNIT 50 84 6 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 21.600 ACTA size 0.20 0.18 0.14 conf omit -2 2 6 omit -1 2 0 omit -2 4 1 L.S. 4 FMAP 2 PLAN -5 0 0.00 HTAB BOND $H CONF WGHT 0.127300 0.795000 FVAR 1.81648 O1 3 0.270906 0.716350 0.293280 11.00000 0.03345 0.07396 = 0.05251 0.00293 -0.00543 -0.01121 O2 3 -0.157778 0.520298 0.242243 11.00000 0.08570 0.06462 = 0.08246 -0.00131 -0.00643 -0.03583 AFIX 147 H2A 2 -0.254681 0.511659 0.255833 11.00000 -1.50000 AFIX 0 O3 3 0.031279 0.606027 0.378290 11.00000 0.04048 0.04683 = 0.05834 0.00057 -0.00223 -0.00854 AFIX 147 H3D 2 0.134807 0.586000 0.396968 11.00000 -1.50000 AFIX 0 O4 3 0.724766 0.153510 0.632940 11.00000 0.04933 0.05054 = 0.05149 0.00374 0.00225 -0.01815 AFIX 147 H4D 2 0.745441 0.108494 0.584066 11.00000 -1.50000 AFIX 0 O5 3 0.379361 0.539634 0.456820 11.00000 0.04669 0.05050 = 0.06591 0.00871 -0.00544 -0.00462 AFIX 147 H5D 2 0.396190 0.567211 0.397044 11.00000 -1.50000 AFIX 0 O6 3 0.893028 0.128406 0.450434 11.00000 0.05013 0.05231 = 0.05448 -0.00211 0.00391 -0.00347 C1 1 0.107996 0.850912 0.709894 11.00000 0.09217 0.10872 = 0.07662 -0.01984 0.01196 -0.04782 AFIX 137 H5 2 0.181842 0.777371 0.737651 11.00000 -1.50000 H4 2 0.133101 0.912121 0.747869 11.00000 -1.50000 H1 2 0.129740 0.861428 0.634264 11.00000 -1.50000 AFIX 0 C2 1 -0.082840 0.853784 0.725545 11.00000 0.06831 0.06461 = 0.04705 0.00705 0.00124 -0.01171 AFIX 13 H38 2 -0.155887 0.922259 0.684587 11.00000 -1.20000 AFIX 0 C3 1 -0.125476 0.746483 0.686286 11.00000 0.05346 0.05216 = 0.05493 0.00609 0.00596 -0.00468 AFIX 13 H37 2 -0.040380 0.678122 0.720007 11.00000 -1.20000 AFIX 0 C4 1 -0.129404 0.729338 0.562931 11.00000 0.04379 0.04478 = 0.06233 0.00703 0.00013 -0.00876 AFIX 13 H8 2 -0.093347 0.644888 0.557585 11.00000 -1.20000 AFIX 0 C5 1 -0.012817 0.773508 0.483003 11.00000 0.03713 0.05822 = 0.05112 -0.00337 -0.00044 -0.01435 AFIX 23 H10 2 0.108261 0.745988 0.507636 11.00000 -1.20000 H9 2 -0.046473 0.857736 0.479627 11.00000 -1.20000 AFIX 0 C6 1 -0.029663 0.730458 0.368332 11.00000 0.03748 0.04665 = 0.05431 -0.00186 -0.00506 -0.01209 C7 1 0.084658 0.779552 0.287928 11.00000 0.03500 0.05879 = 0.05156 -0.00011 -0.00254 -0.01358 C8 1 0.171285 0.716731 0.194323 11.00000 0.03460 0.06840 = 0.04697 0.00596 -0.00531 -0.01230 C9 1 0.165251 0.599168 0.159548 11.00000 0.04874 0.06483 = 0.04823 -0.00733 -0.00453 -0.00647 AFIX 13 H27 2 0.182052 0.543447 0.222174 11.00000 -1.20000 AFIX 0 C10 1 0.325547 0.568276 0.085384 11.00000 0.05335 0.08441 = 0.06341 -0.01691 -0.00469 0.00159 AFIX 13 H22 2 0.430191 0.549224 0.132081 11.00000 -1.20000 AFIX 0 C11 1 0.340024 0.463090 0.015606 11.00000 0.08519 0.10857 = 0.07524 -0.02959 0.00494 0.00077 AFIX 137 H21 2 0.253292 0.484420 -0.041266 11.00000 -1.50000 H20 2 0.321022 0.399664 0.060027 11.00000 -1.50000 H2 2 0.454736 0.439952 -0.015219 11.00000 -1.50000 AFIX 0 C12 1 -0.121604 0.868519 0.846737 11.00000 0.09373 0.09019 = 0.05321 -0.00412 0.00809 -0.01772 AFIX 137 H3 2 -0.244076 0.877720 0.858893 11.00000 -1.50000 H40 2 -0.091226 0.935959 0.868771 11.00000 -1.50000 H39 2 -0.053646 0.801052 0.888007 11.00000 -1.50000 AFIX 0 C13 1 -0.314645 0.738894 0.719002 11.00000 0.05811 0.06345 = 0.06627 0.01022 0.01246 -0.01057 AFIX 23 H7 2 -0.306318 0.678351 0.775598 11.00000 -1.20000 H6 2 -0.382715 0.812103 0.745622 11.00000 -1.20000 AFIX 0 C14 1 -0.402395 0.711451 0.618412 11.00000 0.05639 0.06730 = 0.07478 0.00404 0.01561 -0.01905 AFIX 23 H35 2 -0.377571 0.628264 0.612312 11.00000 -1.20000 H36 2 -0.528384 0.745250 0.619746 11.00000 -1.20000 AFIX 0 C15 1 -0.320769 0.766680 0.525910 11.00000 0.04251 0.05960 = 0.05758 0.00313 0.00842 -0.01141 C16 1 -0.223078 0.762027 0.329126 11.00000 0.03098 0.05771 = 0.05830 -0.00063 -0.00222 -0.00995 AFIX 13 H11 2 -0.263108 0.846967 0.328763 11.00000 -1.20000 AFIX 0 C17 1 -0.267667 0.733320 0.214041 11.00000 0.03770 0.06952 = 0.06191 -0.00044 -0.00783 -0.01029 AFIX 13 H29 2 -0.389507 0.730540 0.220548 11.00000 -1.20000 AFIX 0 C18 1 -0.280914 0.834764 0.130102 11.00000 0.05473 0.08297 = 0.06661 0.01000 -0.00771 -0.00175 AFIX 137 H12 2 -0.165550 0.841326 0.114067 11.00000 -1.50000 H14 2 -0.349890 0.905586 0.158626 11.00000 -1.50000 H13 2 -0.335576 0.820725 0.065199 11.00000 -1.50000 AFIX 0 C19 1 -0.176270 0.616814 0.165782 11.00000 0.06030 0.06999 = 0.06685 -0.00389 -0.01386 -0.02672 AFIX 13 H28 2 -0.261898 0.606876 0.113030 11.00000 -1.20000 AFIX 0 C20 1 -0.007891 0.605145 0.099147 11.00000 0.05691 0.06309 = 0.06133 -0.01333 -0.00584 -0.00895 AFIX 23 H16 2 -0.030401 0.670556 0.046414 11.00000 -1.20000 H15 2 0.011440 0.535565 0.059195 11.00000 -1.20000 AFIX 0 C21 1 0.053111 0.910421 0.285563 11.00000 0.06417 0.05644 = 0.06892 0.00385 0.00596 -0.02344 AFIX 137 H19 2 0.099502 0.931048 0.350613 11.00000 -1.50000 H18 2 -0.070533 0.947725 0.280419 11.00000 -1.50000 H17 2 0.110431 0.935184 0.224161 11.00000 -1.50000 AFIX 0 C22 1 0.231808 0.779099 0.096592 11.00000 0.05789 0.08339 = 0.05398 0.00790 0.00337 -0.02270 AFIX 23 H26 2 0.314760 0.819716 0.118709 11.00000 -1.20000 H25 2 0.132793 0.834603 0.060449 11.00000 -1.20000 AFIX 0 C23 1 0.319250 0.681905 0.021829 11.00000 0.05673 0.11772 = 0.06351 -0.00409 0.00983 -0.01780 AFIX 23 H24 2 0.251245 0.689073 -0.044362 11.00000 -1.20000 H23 2 0.436617 0.685384 0.003456 11.00000 -1.20000 AFIX 0 C24 1 -0.336192 0.719960 0.416521 11.00000 0.03869 0.06531 = 0.06675 -0.00051 -0.00018 -0.01796 AFIX 23 H31 2 -0.458032 0.744402 0.393111 11.00000 -1.20000 H30 2 -0.299923 0.635756 0.423356 11.00000 -1.20000 AFIX 0 C25 1 -0.405815 0.899995 0.522784 11.00000 0.05548 0.05718 = 0.07230 0.00147 0.01071 -0.00105 AFIX 137 H34 2 -0.423052 0.924895 0.595287 11.00000 -1.50000 H32 2 -0.516857 0.918615 0.485582 11.00000 -1.50000 H33 2 -0.330103 0.938877 0.485553 11.00000 -1.50000 AFIX 0 C26 1 1.406226 0.117786 0.958640 11.00000 0.06063 0.13803 = 0.07839 -0.01796 -0.01425 -0.00527 AFIX 137 H77 2 1.400369 0.041727 0.983343 11.00000 -1.50000 H76 2 1.366713 0.170747 1.014658 11.00000 -1.50000 H41 2 1.525083 0.114979 0.940912 11.00000 -1.50000 AFIX 0 C27 1 1.288812 0.159176 0.857995 11.00000 0.05239 0.07196 = 0.06150 -0.00143 -0.00569 -0.01298 AFIX 13 H78 2 1.283587 0.240691 0.840401 11.00000 -1.20000 AFIX 0 C28 1 1.101911 0.152678 0.883177 11.00000 0.05410 0.06692 = 0.05072 0.00815 -0.00333 -0.00779 AFIX 13 H75 2 1.109935 0.070237 0.897519 11.00000 -1.20000 AFIX 0 C29 1 0.952528 0.200333 0.796913 11.00000 0.03958 0.06417 = 0.04899 0.00013 -0.00058 -0.01552 AFIX 13 H53 2 0.875631 0.149317 0.806395 11.00000 -1.20000 AFIX 0 C30 1 0.983098 0.208302 0.675555 11.00000 0.03547 0.05451 = 0.05176 0.00165 0.00006 -0.00680 AFIX 23 H51 2 1.053697 0.133625 0.653394 11.00000 -1.20000 H52 2 1.047589 0.264900 0.659395 11.00000 -1.20000 AFIX 0 C31 1 0.809198 0.243750 0.611106 11.00000 0.03394 0.04723 = 0.05077 0.00153 0.00391 -0.00790 C32 1 0.860052 0.245296 0.488746 11.00000 0.03909 0.05226 = 0.04811 0.00060 0.00158 -0.00735 C33 1 0.753771 0.223666 0.399097 11.00000 0.04419 0.04809 = 0.04427 0.00355 -0.00045 -0.00926 C34 1 0.566300 0.218477 0.405318 11.00000 0.04811 0.05224 = 0.04597 0.00179 0.00126 -0.01472 AFIX 13 H68 2 0.546108 0.176433 0.472004 11.00000 -1.20000 AFIX 0 C35 1 0.549210 0.152106 0.305582 11.00000 0.05805 0.05748 = 0.05554 0.00264 -0.00628 -0.01815 AFIX 13 H60 2 0.615226 0.070890 0.321671 11.00000 -1.20000 AFIX 0 C36 1 0.364860 0.152046 0.271157 11.00000 0.06967 0.08992 = 0.07051 -0.01300 0.00180 -0.03734 AFIX 137 H59 2 0.313879 0.114110 0.327400 11.00000 -1.50000 H58 2 0.370867 0.111366 0.206090 11.00000 -1.50000 H42 2 0.293867 0.230626 0.258326 11.00000 -1.50000 AFIX 0 C37 1 1.376206 0.089162 0.765701 11.00000 0.04442 0.12047 = 0.07317 -0.00922 -0.00451 -0.00768 AFIX 137 H43 2 1.374542 0.009865 0.778550 11.00000 -1.50000 H79 2 1.495363 0.092539 0.760314 11.00000 -1.50000 H80 2 1.314346 0.120512 0.699486 11.00000 -1.50000 AFIX 0 C38 1 1.020804 0.214896 0.985094 11.00000 0.06714 0.10847 = 0.04863 -0.00431 -0.00466 -0.00419 AFIX 23 H45 2 1.015929 0.158280 1.043176 11.00000 -1.20000 H44 2 1.091271 0.263260 1.009305 11.00000 -1.20000 AFIX 0 C39 1 0.836608 0.289225 0.954322 11.00000 0.06025 0.09470 = 0.04814 -0.00799 0.00363 -0.01252 AFIX 23 H74 2 0.751119 0.246456 0.969415 11.00000 -1.20000 H46 2 0.805761 0.359298 0.994036 11.00000 -1.20000 AFIX 0 C40 1 0.843623 0.318556 0.833926 11.00000 0.04536 0.07021 = 0.04832 -0.00646 0.00468 -0.01346 C41 1 0.934297 0.415092 0.816961 11.00000 0.06053 0.06399 = 0.07771 -0.01155 -0.00846 -0.00933 AFIX 137 H47 2 0.863163 0.484912 0.846097 11.00000 -1.50000 H49 2 0.950217 0.428924 0.741048 11.00000 -1.50000 H48 2 1.046418 0.392027 0.853092 11.00000 -1.50000 AFIX 0 C42 1 0.666802 0.351891 0.773798 11.00000 0.04415 0.06546 = 0.05033 -0.00750 0.00770 -0.00327 AFIX 23 H73 2 0.598421 0.427161 0.795928 11.00000 -1.20000 H50 2 0.603674 0.295858 0.795348 11.00000 -1.20000 AFIX 0 C43 1 0.680707 0.357351 0.649968 11.00000 0.03777 0.05057 = 0.05262 -0.00423 0.00764 -0.00932 AFIX 13 H72 2 0.729239 0.421900 0.628690 11.00000 -1.20000 AFIX 0 C44 1 0.786170 0.247318 0.280944 11.00000 0.06064 0.07020 = 0.04299 0.00397 0.00589 -0.01783 AFIX 23 H54 2 0.905139 0.206664 0.262012 11.00000 -1.20000 H55 2 0.767502 0.329819 0.264378 11.00000 -1.20000 AFIX 0 C45 1 0.651270 0.201485 0.218697 11.00000 0.06480 0.07859 = 0.04523 0.00271 -0.00386 -0.02419 AFIX 23 H56 2 0.572628 0.264072 0.175248 11.00000 -1.20000 H57 2 0.711023 0.141467 0.171556 11.00000 -1.20000 AFIX 0 C46 1 0.446168 0.344070 0.397928 11.00000 0.04165 0.05839 = 0.05870 0.00470 -0.00325 -0.01604 AFIX 23 H61 2 0.446950 0.375672 0.324201 11.00000 -1.20000 H62 2 0.327191 0.342164 0.413638 11.00000 -1.20000 AFIX 0 C47 1 0.496678 0.425912 0.473823 11.00000 0.03355 0.04785 = 0.06040 0.00706 -0.00095 -0.00509 AFIX 13 H63 2 0.615444 0.429725 0.456175 11.00000 -1.20000 AFIX 0 C48 1 0.495299 0.382752 0.594848 11.00000 0.03798 0.04901 = 0.05588 0.00559 0.00230 -0.01018 AFIX 13 H64 2 0.466333 0.308493 0.595576 11.00000 -1.20000 AFIX 0 C49 1 0.349911 0.465381 0.655582 11.00000 0.04024 0.06352 = 0.06985 0.00257 0.01107 -0.00222 AFIX 137 H65 2 0.381495 0.535649 0.666180 11.00000 -1.50000 H66 2 0.333996 0.429256 0.724511 11.00000 -1.50000 H67 2 0.242705 0.483260 0.614292 11.00000 -1.50000 AFIX 0 C50 1 0.999749 0.306688 0.460883 11.00000 0.04819 0.07818 = 0.04930 0.00409 0.00834 -0.01985 AFIX 137 H69 2 1.110965 0.260838 0.489819 11.00000 -1.50000 H71 2 0.969270 0.381295 0.491487 11.00000 -1.50000 H70 2 1.007160 0.316669 0.383763 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM a_a.res in P1 REM wR2 = 0.241230, GooF = S = 1.08745, Restrained GooF = 1.08721 for all data REM R1 = 0.070135 for 6571 Fo > 4sig(Fo) and 0.082955 for all 7466 data REM 521 parameters refined using 3 restraints END WGHT 0.1141 0.8416 REM Instructions for potential hydrogen bonds HTAB O3 O5 HTAB O4 O6 HTAB O5 O1 HTAB C9 O3 HTAB C34 O4 EQIV $1 x+1, y, z HTAB C44 O2_$1 REM Highest difference peak 0.321, deepest hole -0.214, 1-sigma level 0.064 Q1 1 0.4512 0.2211 0.4975 11.00000 0.05 0.32 Q2 1 0.2369 0.5386 0.5628 11.00000 0.05 0.32 Q3 1 0.4317 0.8771 0.1760 11.00000 0.05 0.30 Q4 1 0.6933 0.4482 0.4355 11.00000 0.05 0.27 Q5 1 -0.4026 0.8765 0.0688 11.00000 0.05 0.26 ; _shelx_res_checksum 38165 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 0.2709(5) 0.7164(4) 0.2933(4) 0.0543(11) Uani 1 1 d . . . . . O2 O -0.1578(9) 0.5203(5) 0.2422(5) 0.0747(16) Uani 1 1 d . . . . . H2A H -0.254681 0.511659 0.255833 0.112 Uiso 1 1 calc R U . . . O3 O 0.0313(6) 0.6060(4) 0.3783(4) 0.0494(10) Uani 1 1 d . . . . . H3D H 0.134807 0.586000 0.396968 0.074 Uiso 1 1 calc R U . . . O4 O 0.7248(6) 0.1535(4) 0.6329(3) 0.0499(10) Uani 1 1 d . . . . . H4D H 0.745441 0.108494 0.584066 0.075 Uiso 1 1 calc R U . . . O5 O 0.3794(6) 0.5396(4) 0.4568(4) 0.0566(11) Uani 1 1 d . . . . . H5D H 0.396190 0.567211 0.397044 0.085 Uiso 1 1 calc R U . . . O6 O 0.8930(6) 0.1284(4) 0.4504(4) 0.0545(11) Uani 1 1 d . . . . . C1 C 0.1080(14) 0.8509(10) 0.7099(8) 0.088(3) Uani 1 1 d . . . . . H5 H 0.181842 0.777371 0.737651 0.132 Uiso 1 1 calc R U . . . H4 H 0.133101 0.912121 0.747869 0.132 Uiso 1 1 calc R U . . . H1 H 0.129740 0.861428 0.634264 0.132 Uiso 1 1 calc R U . . . C2 C -0.0828(11) 0.8538(7) 0.7255(6) 0.0617(18) Uani 1 1 d . . . . . H38 H -0.155887 0.922259 0.684587 0.074 Uiso 1 1 calc R U . . . C3 C -0.1255(9) 0.7465(6) 0.6863(6) 0.0559(16) Uani 1 1 d . . . . . H37 H -0.040380 0.678122 0.720007 0.067 Uiso 1 1 calc R U . . . C4 C -0.1294(9) 0.7293(6) 0.5629(6) 0.0514(15) Uani 1 1 d . . . . . H8 H -0.093347 0.644888 0.557585 0.062 Uiso 1 1 calc R U . . . C5 C -0.0128(8) 0.7735(6) 0.4830(5) 0.0486(14) Uani 1 1 d . . . . . H10 H 0.108261 0.745988 0.507636 0.058 Uiso 1 1 calc R U . . . H9 H -0.046473 0.857736 0.479627 0.058 Uiso 1 1 calc R U . . . C6 C -0.0297(8) 0.7305(6) 0.3683(5) 0.0461(13) Uani 1 1 d . . . . . C7 C 0.0847(8) 0.7796(6) 0.2879(5) 0.0484(14) Uani 1 1 d . . . . . C8 C 0.1713(8) 0.7167(6) 0.1943(5) 0.0507(15) Uani 1 1 d . . . . . C9 C 0.1653(9) 0.5992(7) 0.1595(5) 0.0556(16) Uani 1 1 d . . . . . H27 H 0.182052 0.543447 0.222174 0.067 Uiso 1 1 calc R U . . . C10 C 0.3255(11) 0.5683(8) 0.0854(7) 0.071(2) Uani 1 1 d . . . . . H22 H 0.430191 0.549224 0.132081 0.085 Uiso 1 1 calc R U . . . C11 C 0.3400(15) 0.4631(11) 0.0156(8) 0.094(3) Uani 1 1 d . . . . . H21 H 0.253292 0.484420 -0.041266 0.141 Uiso 1 1 calc R U . . . H20 H 0.321022 0.399664 0.060027 0.141 Uiso 1 1 calc R U . . . H2 H 0.454736 0.439952 -0.015219 0.141 Uiso 1 1 calc R U . . . C12 C -0.1216(14) 0.8685(9) 0.8467(7) 0.081(2) Uani 1 1 d . . . . . H3 H -0.244076 0.877720 0.858893 0.121 Uiso 1 1 calc R U . . . H40 H -0.091226 0.935959 0.868771 0.121 Uiso 1 1 calc R U . . . H39 H -0.053646 0.801052 0.888007 0.121 Uiso 1 1 calc R U . . . C13 C -0.3146(10) 0.7389(7) 0.7190(6) 0.0644(19) Uani 1 1 d . . . . . H7 H -0.306318 0.678351 0.775598 0.077 Uiso 1 1 calc R U . . . H6 H -0.382715 0.812103 0.745622 0.077 Uiso 1 1 calc R U . . . C14 C -0.4024(11) 0.7115(8) 0.6184(7) 0.0661(19) Uani 1 1 d . . . . . H35 H -0.377571 0.628264 0.612312 0.079 Uiso 1 1 calc R U . . . H36 H -0.528384 0.745250 0.619746 0.079 Uiso 1 1 calc R U . . . C15 C -0.3208(9) 0.7667(6) 0.5259(6) 0.0541(15) Uani 1 1 d . . . . . C16 C -0.2231(8) 0.7620(6) 0.3291(5) 0.0496(14) Uani 1 1 d . . . . . H11 H -0.263108 0.846967 0.328763 0.059 Uiso 1 1 calc R U . . . C17 C -0.2677(9) 0.7333(7) 0.2140(6) 0.0574(16) Uani 1 1 d . . . . . H29 H -0.389507 0.730540 0.220548 0.069 Uiso 1 1 calc R U . . . C18 C -0.2809(11) 0.8348(8) 0.1301(7) 0.072(2) Uani 1 1 d . . . . . H12 H -0.165550 0.841326 0.114067 0.108 Uiso 1 1 calc R U . . . H14 H -0.349890 0.905586 0.158626 0.108 Uiso 1 1 calc R U . . . H13 H -0.335576 0.820725 0.065199 0.108 Uiso 1 1 calc R U . . . C19 C -0.1763(11) 0.6168(7) 0.1658(6) 0.0639(19) Uani 1 1 d . . . . . H28 H -0.261898 0.606876 0.113030 0.077 Uiso 1 1 calc R U . . . C20 C -0.0079(10) 0.6051(7) 0.0991(6) 0.0616(18) Uani 1 1 d . . . . . H16 H -0.030401 0.670556 0.046414 0.074 Uiso 1 1 calc R U . . . H15 H 0.011440 0.535565 0.059195 0.074 Uiso 1 1 calc R U . . . C21 C 0.0531(11) 0.9104(7) 0.2856(6) 0.0621(18) Uani 1 1 d . . . . . H19 H 0.099502 0.931048 0.350613 0.093 Uiso 1 1 calc R U . . . H18 H -0.070533 0.947725 0.280419 0.093 Uiso 1 1 calc R U . . . H17 H 0.110431 0.935184 0.224161 0.093 Uiso 1 1 calc R U . . . C22 C 0.2318(11) 0.7791(8) 0.0966(6) 0.0649(19) Uani 1 1 d . . . . . H26 H 0.314760 0.819716 0.118709 0.078 Uiso 1 1 calc R U . . . H25 H 0.132793 0.834603 0.060449 0.078 Uiso 1 1 calc R U . . . C23 C 0.3192(12) 0.6819(10) 0.0218(7) 0.081(3) Uani 1 1 d . . . . . H24 H 0.251245 0.689073 -0.044362 0.097 Uiso 1 1 calc R U . . . H23 H 0.436617 0.685384 0.003456 0.097 Uiso 1 1 calc R U . . . C24 C -0.3362(9) 0.7200(7) 0.4165(6) 0.0563(16) Uani 1 1 d . . . . . H31 H -0.458032 0.744402 0.393111 0.068 Uiso 1 1 calc R U . . . H30 H -0.299923 0.635756 0.423356 0.068 Uiso 1 1 calc R U . . . C25 C -0.4058(10) 0.9000(7) 0.5228(7) 0.0648(18) Uani 1 1 d . . . . . H34 H -0.423052 0.924895 0.595287 0.097 Uiso 1 1 calc R U . . . H32 H -0.516857 0.918615 0.485582 0.097 Uiso 1 1 calc R U . . . H33 H -0.330103 0.938877 0.485553 0.097 Uiso 1 1 calc R U . . . C26 C 1.4062(13) 0.1178(12) 0.9586(8) 0.096(3) Uani 1 1 d . . . . . H77 H 1.400369 0.041727 0.983343 0.144 Uiso 1 1 calc R U . . . H76 H 1.366713 0.170747 1.014658 0.144 Uiso 1 1 calc R U . . . H41 H 1.525083 0.114979 0.940912 0.144 Uiso 1 1 calc R U . . . C27 C 1.2888(10) 0.1592(8) 0.8580(6) 0.0629(18) Uani 1 1 d . . . . . H78 H 1.283587 0.240691 0.840401 0.075 Uiso 1 1 calc R U . . . C28 C 1.1019(10) 0.1527(7) 0.8832(6) 0.0595(17) Uani 1 1 d . . . . . H75 H 1.109935 0.070237 0.897519 0.071 Uiso 1 1 calc R U . . . C29 C 0.9525(8) 0.2003(6) 0.7969(5) 0.0508(15) Uani 1 1 d . . . . . H53 H 0.875631 0.149317 0.806395 0.061 Uiso 1 1 calc R U . . . C30 C 0.9831(8) 0.2083(6) 0.6756(5) 0.0486(14) Uani 1 1 d . . . . . H51 H 1.053697 0.133625 0.653394 0.058 Uiso 1 1 calc R U . . . H52 H 1.047589 0.264900 0.659395 0.058 Uiso 1 1 calc R U . . . C31 C 0.8092(7) 0.2437(5) 0.6111(5) 0.0448(13) Uani 1 1 d . . . . . C32 C 0.8601(8) 0.2453(6) 0.4887(5) 0.0477(14) Uani 1 1 d . . . . . C33 C 0.7538(8) 0.2237(6) 0.3991(5) 0.0465(13) Uani 1 1 d . . . . . C34 C 0.5663(9) 0.2185(6) 0.4053(5) 0.0488(14) Uani 1 1 d . . . . . H68 H 0.546108 0.176433 0.472004 0.059 Uiso 1 1 calc R U . . . C35 C 0.5492(10) 0.1521(7) 0.3056(6) 0.0568(16) Uani 1 1 d . . . . . H60 H 0.615226 0.070890 0.321671 0.068 Uiso 1 1 calc R U . . . C36 C 0.3649(12) 0.1520(9) 0.2712(7) 0.073(2) Uani 1 1 d . . . . . H59 H 0.313879 0.114110 0.327400 0.110 Uiso 1 1 calc R U . . . H58 H 0.370867 0.111366 0.206090 0.110 Uiso 1 1 calc R U . . . H42 H 0.293867 0.230626 0.258326 0.110 Uiso 1 1 calc R U . . . C37 C 1.3762(11) 0.0892(10) 0.7657(7) 0.082(3) Uani 1 1 d . . . . . H43 H 1.374542 0.009865 0.778550 0.123 Uiso 1 1 calc R U . . . H79 H 1.495363 0.092539 0.760314 0.123 Uiso 1 1 calc R U . . . H80 H 1.314346 0.120512 0.699486 0.123 Uiso 1 1 calc R U . . . C38 C 1.0208(12) 0.2149(10) 0.9851(6) 0.079(2) Uani 1 1 d . . . . . H45 H 1.015929 0.158280 1.043176 0.095 Uiso 1 1 calc R U . . . H44 H 1.091271 0.263260 1.009305 0.095 Uiso 1 1 calc R U . . . C39 C 0.8366(11) 0.2892(9) 0.9543(6) 0.069(2) Uani 1 1 d . . . . . H74 H 0.751119 0.246456 0.969415 0.083 Uiso 1 1 calc R U . . . H46 H 0.805761 0.359298 0.994036 0.083 Uiso 1 1 calc R U . . . C40 C 0.8436(9) 0.3186(7) 0.8339(5) 0.0550(16) Uani 1 1 d . . . . . C41 C 0.9343(11) 0.4151(7) 0.8170(7) 0.069(2) Uani 1 1 d . . . . . H47 H 0.863163 0.484912 0.846097 0.103 Uiso 1 1 calc R U . . . H49 H 0.950217 0.428924 0.741048 0.103 Uiso 1 1 calc R U . . . H48 H 1.046418 0.392027 0.853092 0.103 Uiso 1 1 calc R U . . . C42 C 0.6668(9) 0.3519(7) 0.7738(5) 0.0556(16) Uani 1 1 d . . . . . H73 H 0.598421 0.427161 0.795928 0.067 Uiso 1 1 calc R U . . . H50 H 0.603674 0.295858 0.795348 0.067 Uiso 1 1 calc R U . . . C43 C 0.6807(8) 0.3574(6) 0.6500(5) 0.0475(14) Uani 1 1 d . . . . . H72 H 0.729239 0.421900 0.628690 0.057 Uiso 1 1 calc R U . . . C44 C 0.7862(10) 0.2473(7) 0.2809(5) 0.0583(17) Uani 1 1 d . . . . . H54 H 0.905139 0.206664 0.262012 0.070 Uiso 1 1 calc R U . . . H55 H 0.767502 0.329819 0.264378 0.070 Uiso 1 1 calc R U . . . C45 C 0.6513(11) 0.2015(8) 0.2187(6) 0.0622(18) Uani 1 1 d . . . . . H56 H 0.572628 0.264072 0.175248 0.075 Uiso 1 1 calc R U . . . H57 H 0.711023 0.141467 0.171556 0.075 Uiso 1 1 calc R U . . . C46 C 0.4462(8) 0.3441(6) 0.3979(6) 0.0528(15) Uani 1 1 d . . . . . H61 H 0.446950 0.375672 0.324201 0.063 Uiso 1 1 calc R U . . . H62 H 0.327191 0.342164 0.413638 0.063 Uiso 1 1 calc R U . . . C47 C 0.4967(8) 0.4259(6) 0.4738(5) 0.0489(14) Uani 1 1 d . . . . . H63 H 0.615444 0.429725 0.456175 0.059 Uiso 1 1 calc R U . . . C48 C 0.4953(8) 0.3828(6) 0.5948(5) 0.0483(14) Uani 1 1 d . . . . . H64 H 0.466333 0.308493 0.595576 0.058 Uiso 1 1 calc R U . . . C49 C 0.3499(9) 0.4654(7) 0.6556(6) 0.0606(17) Uani 1 1 d . . . . . H65 H 0.381495 0.535649 0.666180 0.091 Uiso 1 1 calc R U . . . H66 H 0.333996 0.429256 0.724511 0.091 Uiso 1 1 calc R U . . . H67 H 0.242705 0.483260 0.614292 0.091 Uiso 1 1 calc R U . . . C50 C 0.9997(9) 0.3067(7) 0.4609(5) 0.0584(17) Uani 1 1 d . . . . . H69 H 1.110965 0.260838 0.489819 0.088 Uiso 1 1 calc R U . . . H71 H 0.969270 0.381295 0.491487 0.088 Uiso 1 1 calc R U . . . H70 H 1.007160 0.316669 0.383763 0.088 Uiso 1 1 calc R 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 0.033(2) 0.074(3) 0.053(2) 0.003(2) -0.0054(17) -0.011(2) O2 0.086(4) 0.065(3) 0.082(4) -0.001(3) -0.006(3) -0.036(3) O3 0.040(2) 0.047(2) 0.058(2) 0.0006(19) -0.0022(19) -0.0085(18) O4 0.049(2) 0.051(3) 0.051(2) 0.0037(19) 0.0023(19) -0.018(2) O5 0.047(2) 0.051(3) 0.066(3) 0.009(2) -0.005(2) -0.005(2) O6 0.050(3) 0.052(3) 0.054(3) -0.002(2) 0.004(2) -0.003(2) C1 0.092(7) 0.109(8) 0.077(5) -0.020(5) 0.012(5) -0.048(6) C2 0.068(5) 0.065(4) 0.047(3) 0.007(3) 0.001(3) -0.012(4) C3 0.053(4) 0.052(4) 0.055(4) 0.006(3) 0.006(3) -0.005(3) C4 0.044(3) 0.045(3) 0.062(4) 0.007(3) 0.000(3) -0.009(3) C5 0.037(3) 0.058(4) 0.051(3) -0.003(3) 0.000(2) -0.014(3) C6 0.037(3) 0.047(3) 0.054(3) -0.002(3) -0.005(2) -0.012(3) C7 0.035(3) 0.059(4) 0.052(3) 0.000(3) -0.003(2) -0.014(3) C8 0.035(3) 0.068(4) 0.047(3) 0.006(3) -0.005(2) -0.012(3) C9 0.049(3) 0.065(4) 0.048(3) -0.007(3) -0.005(3) -0.006(3) C10 0.053(4) 0.084(6) 0.063(4) -0.017(4) -0.005(3) 0.002(4) C11 0.085(6) 0.109(8) 0.075(6) -0.030(5) 0.005(5) 0.001(6) C12 0.094(7) 0.090(6) 0.053(4) -0.004(4) 0.008(4) -0.018(5) C13 0.058(4) 0.063(5) 0.066(4) 0.010(3) 0.012(3) -0.011(3) C14 0.056(4) 0.067(5) 0.075(5) 0.004(4) 0.016(4) -0.019(4) C15 0.043(3) 0.060(4) 0.058(4) 0.003(3) 0.008(3) -0.011(3) C16 0.031(3) 0.058(4) 0.058(4) -0.001(3) -0.002(2) -0.010(3) C17 0.038(3) 0.070(5) 0.062(4) 0.000(3) -0.008(3) -0.010(3) C18 0.055(4) 0.083(6) 0.067(4) 0.010(4) -0.008(3) -0.002(4) C19 0.060(4) 0.070(5) 0.067(4) -0.004(4) -0.014(3) -0.027(4) C20 0.057(4) 0.063(4) 0.061(4) -0.013(3) -0.006(3) -0.009(3) C21 0.064(4) 0.056(4) 0.069(4) 0.004(3) 0.006(3) -0.023(4) C22 0.058(4) 0.083(5) 0.054(4) 0.008(4) 0.003(3) -0.023(4) C23 0.057(5) 0.118(8) 0.064(5) -0.004(5) 0.010(4) -0.018(5) C24 0.039(3) 0.065(4) 0.067(4) -0.001(3) 0.000(3) -0.018(3) C25 0.055(4) 0.057(4) 0.072(5) 0.001(3) 0.011(3) -0.001(3) C26 0.061(5) 0.138(10) 0.078(6) -0.018(6) -0.014(4) -0.005(6) C27 0.052(4) 0.072(5) 0.062(4) -0.001(4) -0.006(3) -0.013(4) C28 0.054(4) 0.067(4) 0.051(3) 0.008(3) -0.003(3) -0.008(3) C29 0.040(3) 0.064(4) 0.049(3) 0.000(3) -0.001(3) -0.016(3) C30 0.035(3) 0.055(4) 0.052(3) 0.002(3) 0.000(2) -0.007(3) C31 0.034(3) 0.047(3) 0.051(3) 0.002(3) 0.004(2) -0.008(2) C32 0.039(3) 0.052(4) 0.048(3) 0.001(3) 0.002(2) -0.007(3) C33 0.044(3) 0.048(3) 0.044(3) 0.004(2) 0.000(2) -0.009(3) C34 0.048(3) 0.052(4) 0.046(3) 0.002(3) 0.001(3) -0.015(3) C35 0.058(4) 0.057(4) 0.056(4) 0.003(3) -0.006(3) -0.018(3) C36 0.070(5) 0.090(6) 0.071(5) -0.013(4) 0.002(4) -0.037(5) C37 0.044(4) 0.120(8) 0.073(5) -0.009(5) -0.005(3) -0.008(4) C38 0.067(5) 0.108(7) 0.049(4) -0.004(4) -0.005(3) -0.004(5) C39 0.060(4) 0.095(6) 0.048(4) -0.008(4) 0.004(3) -0.013(4) C40 0.045(3) 0.070(4) 0.048(3) -0.006(3) 0.005(3) -0.013(3) C41 0.061(4) 0.064(5) 0.078(5) -0.012(4) -0.008(4) -0.009(4) C42 0.044(3) 0.065(4) 0.050(3) -0.007(3) 0.008(3) -0.003(3) C43 0.038(3) 0.051(4) 0.053(3) -0.004(3) 0.008(2) -0.009(3) C44 0.061(4) 0.070(5) 0.043(3) 0.004(3) 0.006(3) -0.018(4) C45 0.065(4) 0.079(5) 0.045(3) 0.003(3) -0.004(3) -0.024(4) C46 0.042(3) 0.058(4) 0.059(4) 0.005(3) -0.003(3) -0.016(3) C47 0.034(3) 0.048(3) 0.060(4) 0.007(3) -0.001(2) -0.005(2) C48 0.038(3) 0.049(3) 0.056(3) 0.006(3) 0.002(3) -0.010(3) C49 0.040(3) 0.064(4) 0.070(4) 0.003(3) 0.011(3) -0.002(3) C50 0.048(4) 0.078(5) 0.049(3) 0.004(3) 0.008(3) -0.020(3) 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' 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 C8 O1 C7 60.9(4) . . ? C19 O2 H2A 109.5 . . ? C6 O3 H3D 109.5 . . ? C31 O4 H4D 109.5 . . ? C47 O5 H5D 109.5 . . ? C32 O6 C33 60.4(4) . . ? C2 C1 H5 109.5 . . ? C2 C1 H4 109.5 . . ? H5 C1 H4 109.5 . . ? C2 C1 H1 109.5 . . ? H5 C1 H1 109.5 . . ? H4 C1 H1 109.5 . . ? C1 C2 C3 112.9(7) . . ? C1 C2 C12 107.0(7) . . ? C3 C2 C12 111.9(7) . . ? C1 C2 H38 108.3 . . ? C3 C2 H38 108.3 . . ? C12 C2 H38 108.3 . . ? C2 C3 C4 119.5(5) . . ? C2 C3 C13 113.2(6) . . ? C4 C3 C13 100.7(6) . . ? C2 C3 H37 107.6 . . ? C4 C3 H37 107.6 . . ? C13 C3 H37 107.6 . . ? C15 C4 C5 111.6(5) . . ? C15 C4 C3 107.5(5) . . ? C5 C4 C3 122.6(6) . . ? C15 C4 H8 104.4 . . ? C5 C4 H8 104.4 . . ? C3 C4 H8 104.4 . . ? C4 C5 C6 110.7(5) . . ? C4 C5 H10 109.5 . . ? C6 C5 H10 109.5 . . ? C4 C5 H9 109.5 . . ? C6 C5 H9 109.5 . . ? H10 C5 H9 108.1 . . ? O3 C6 C7 110.5(5) . . ? O3 C6 C16 106.7(5) . . ? C7 C6 C16 111.5(5) . . ? O3 C6 C5 106.4(5) . . ? C7 C6 C5 109.8(5) . . ? C16 C6 C5 111.8(5) . . ? O1 C7 C8 59.5(4) . . ? O1 C7 C21 112.8(5) . . ? C8 C7 C21 118.4(6) . . ? O1 C7 C6 114.0(5) . . ? C8 C7 C6 123.3(6) . . ? C21 C7 C6 115.1(6) . . ? O1 C8 C7 59.6(4) . . ? O1 C8 C9 116.0(5) . . ? C7 C8 C9 128.1(6) . . ? O1 C8 C22 113.5(5) . . ? C7 C8 C22 122.2(6) . . ? C9 C8 C22 107.0(6) . . ? C8 C9 C10 101.0(6) . . ? C8 C9 C20 112.2(6) . . ? C10 C9 C20 112.4(6) . . ? C8 C9 H27 110.3 . . ? C10 C9 H27 110.3 . . ? C20 C9 H27 110.3 . . ? C23 C10 C9 104.4(7) . . ? C23 C10 C11 115.0(8) . . ? C9 C10 C11 115.6(8) . . ? C23 C10 H22 107.1 . . ? C9 C10 H22 107.1 . . ? C11 C10 H22 107.1 . . ? C10 C11 H21 109.5 . . ? C10 C11 H20 109.5 . . ? H21 C11 H20 109.5 . . ? C10 C11 H2 109.5 . . ? H21 C11 H2 109.5 . . ? H20 C11 H2 109.5 . . ? C2 C12 H3 109.5 . . ? C2 C12 H40 109.5 . . ? H3 C12 H40 109.5 . . ? C2 C12 H39 109.5 . . ? H3 C12 H39 109.5 . . ? H40 C12 H39 109.5 . . ? C14 C13 C3 107.6(6) . . ? C14 C13 H7 110.2 . . ? C3 C13 H7 110.2 . . ? C14 C13 H6 110.2 . . ? C3 C13 H6 110.2 . . ? H7 C13 H6 108.5 . . ? C15 C14 C13 103.6(6) . . ? C15 C14 H35 111.0 . . ? C13 C14 H35 111.0 . . ? C15 C14 H36 111.0 . . ? C13 C14 H36 111.0 . . ? H35 C14 H36 109.0 . . ? C24 C15 C14 114.7(6) . . ? C24 C15 C4 109.4(6) . . ? C14 C15 C4 100.0(6) . . ? C24 C15 C25 110.6(6) . . ? C14 C15 C25 108.0(6) . . ? C4 C15 C25 114.0(6) . . ? C6 C16 C17 120.1(5) . . ? C6 C16 C24 109.8(5) . . ? C17 C16 C24 111.8(5) . . ? C6 C16 H11 104.6 . . ? C17 C16 H11 104.6 . . ? C24 C16 H11 104.6 . . ? C18 C17 C19 110.6(6) . . ? C18 C17 C16 112.6(6) . . ? C19 C17 C16 122.1(6) . . ? C18 C17 H29 102.9 . . ? C19 C17 H29 102.9 . . ? C16 C17 H29 102.9 . . ? C17 C18 H12 109.5 . . ? C17 C18 H14 109.5 . . ? H12 C18 H14 109.5 . . ? C17 C18 H13 109.5 . . ? H12 C18 H13 109.5 . . ? H14 C18 H13 109.5 . . ? O2 C19 C17 112.4(6) . . ? O2 C19 C20 111.5(7) . . ? C17 C19 C20 119.7(6) . . ? O2 C19 H28 103.8 . . ? C17 C19 H28 103.8 . . ? C20 C19 H28 103.8 . . ? C19 C20 C9 118.6(6) . . ? C19 C20 H16 107.7 . . ? C9 C20 H16 107.7 . . ? C19 C20 H15 107.7 . . ? C9 C20 H15 107.7 . . ? H16 C20 H15 107.1 . . ? C7 C21 H19 109.5 . . ? C7 C21 H18 109.5 . . ? H19 C21 H18 109.5 . . ? C7 C21 H17 109.5 . . ? H19 C21 H17 109.5 . . ? H18 C21 H17 109.5 . . ? C8 C22 C23 104.9(7) . . ? C8 C22 H26 110.8 . . ? C23 C22 H26 110.8 . . ? C8 C22 H25 110.8 . . ? C23 C22 H25 110.8 . . ? H26 C22 H25 108.8 . . ? C10 C23 C22 105.8(6) . . ? C10 C23 H24 110.6 . . ? C22 C23 H24 110.6 . . ? C10 C23 H23 110.6 . . ? C22 C23 H23 110.6 . . ? H24 C23 H23 108.7 . . ? C15 C24 C16 112.7(5) . . ? C15 C24 H31 109.0 . . ? C16 C24 H31 109.0 . . ? C15 C24 H30 109.0 . . ? C16 C24 H30 109.0 . . ? H31 C24 H30 107.8 . . ? C15 C25 H34 109.5 . . ? C15 C25 H32 109.5 . . ? H34 C25 H32 109.5 . . ? C15 C25 H33 109.5 . . ? H34 C25 H33 109.5 . . ? H32 C25 H33 109.5 . . ? C27 C26 H77 109.5 . . ? C27 C26 H76 109.5 . . ? H77 C26 H76 109.5 . . ? C27 C26 H41 109.5 . . ? H77 C26 H41 109.5 . . ? H76 C26 H41 109.5 . . ? C37 C27 C26 107.7(7) . . ? C37 C27 C28 115.4(7) . . ? C26 C27 C28 109.6(7) . . ? C37 C27 H78 108.0 . . ? C26 C27 H78 108.0 . . ? C28 C27 H78 108.0 . . ? C27 C28 C38 114.8(7) . . ? C27 C28 C29 119.7(6) . . ? C38 C28 C29 102.3(6) . . ? C27 C28 H75 106.4 . . ? C38 C28 H75 106.4 . . ? C29 C28 H75 106.4 . . ? C30 C29 C40 110.1(6) . . ? C30 C29 C28 124.0(6) . . ? C40 C29 C28 106.3(6) . . ? C30 C29 H53 105.0 . . ? C40 C29 H53 105.0 . . ? C28 C29 H53 105.0 . . ? C29 C30 C31 111.6(5) . . ? C29 C30 H51 109.3 . . ? C31 C30 H51 109.3 . . ? C29 C30 H52 109.3 . . ? C31 C30 H52 109.3 . . ? H51 C30 H52 108.0 . . ? O4 C31 C30 106.8(5) . . ? O4 C31 C43 106.1(4) . . ? C30 C31 C43 112.4(5) . . ? O4 C31 C32 108.9(5) . . ? C30 C31 C32 106.1(5) . . ? C43 C31 C32 116.2(5) . . ? O6 C32 C33 60.1(4) . . ? O6 C32 C50 115.4(5) . . ? C33 C32 C50 117.6(5) . . ? O6 C32 C31 109.4(5) . . ? C33 C32 C31 125.1(5) . . ? C50 C32 C31 114.9(5) . . ? O6 C33 C32 59.5(4) . . ? O6 C33 C34 119.3(5) . . ? C32 C33 C34 126.3(5) . . ? O6 C33 C44 113.0(5) . . ? C32 C33 C44 124.4(6) . . ? C34 C33 C44 105.8(5) . . ? C33 C34 C35 102.4(5) . . ? C33 C34 C46 108.0(5) . . ? C35 C34 C46 112.4(5) . . ? C33 C34 H68 111.2 . . ? C35 C34 H68 111.2 . . ? C46 C34 H68 111.2 . . ? C36 C35 C34 117.4(6) . . ? C36 C35 C45 114.7(6) . . ? C34 C35 C45 103.5(6) . . ? C36 C35 H60 106.9 . . ? C34 C35 H60 106.9 . . ? C45 C35 H60 106.9 . . ? C35 C36 H59 109.5 . . ? C35 C36 H58 109.5 . . ? H59 C36 H58 109.5 . . ? C35 C36 H42 109.5 . . ? H59 C36 H42 109.5 . . ? H58 C36 H42 109.5 . . ? C27 C37 H43 109.5 . . ? C27 C37 H79 109.5 . . ? H43 C37 H79 109.5 . . ? C27 C37 H80 109.5 . . ? H43 C37 H80 109.5 . . ? H79 C37 H80 109.5 . . ? C39 C38 C28 107.4(6) . . ? C39 C38 H45 110.2 . . ? C28 C38 H45 110.2 . . ? C39 C38 H44 110.2 . . ? C28 C38 H44 110.2 . . ? H45 C38 H44 108.5 . . ? C40 C39 C38 105.0(6) . . ? C40 C39 H74 110.8 . . ? C38 C39 H74 110.8 . . ? C40 C39 H46 110.8 . . ? C38 C39 H46 110.8 . . ? H74 C39 H46 108.8 . . ? C39 C40 C41 108.7(6) . . ? C39 C40 C42 115.5(6) . . ? C41 C40 C42 110.4(6) . . ? C39 C40 C29 99.9(6) . . ? C41 C40 C29 113.7(6) . . ? C42 C40 C29 108.4(6) . . ? C40 C41 H47 109.5 . . ? C40 C41 H49 109.5 . . ? H47 C41 H49 109.5 . . ? C40 C41 H48 109.5 . . ? H47 C41 H48 109.5 . . ? H49 C41 H48 109.5 . . ? C40 C42 C43 114.4(5) . . ? C40 C42 H73 108.7 . . ? C43 C42 H73 108.7 . . ? C40 C42 H50 108.7 . . ? C43 C42 H50 108.7 . . ? H73 C42 H50 107.6 . . ? C42 C43 C31 110.7(5) . . ? C42 C43 C48 111.1(5) . . ? C31 C43 C48 111.6(5) . . ? C42 C43 H72 107.7 . . ? C31 C43 H72 107.7 . . ? C48 C43 H72 107.7 . . ? C33 C44 C45 105.1(5) . . ? C33 C44 H54 110.7 . . ? C45 C44 H54 110.7 . . ? C33 C44 H55 110.7 . . ? C45 C44 H55 110.7 . . ? H54 C44 H55 108.8 . . ? C35 C45 C44 105.9(5) . . ? C35 C45 H56 110.6 . . ? C44 C45 H56 110.6 . . ? C35 C45 H57 110.6 . . ? C44 C45 H57 110.6 . . ? H56 C45 H57 108.7 . . ? C47 C46 C34 114.9(5) . . ? C47 C46 H61 108.5 . . ? C34 C46 H61 108.5 . . ? C47 C46 H62 108.5 . . ? C34 C46 H62 108.5 . . ? H61 C46 H62 107.5 . . ? O5 C47 C46 109.4(5) . . ? O5 C47 C48 110.1(5) . . ? C46 C47 C48 112.0(5) . . ? O5 C47 H63 108.4 . . ? C46 C47 H63 108.4 . . ? C48 C47 H63 108.4 . . ? C49 C48 C47 110.8(5) . . ? C49 C48 C43 113.6(6) . . ? C47 C48 C43 112.0(5) . . ? C49 C48 H64 106.6 . . ? C47 C48 H64 106.6 . . ? C43 C48 H64 106.6 . . ? C48 C49 H65 109.5 . . ? C48 C49 H66 109.5 . . ? H65 C49 H66 109.5 . . ? C48 C49 H67 109.5 . . ? H65 C49 H67 109.5 . . ? H66 C49 H67 109.5 . . ? C32 C50 H69 109.5 . . ? C32 C50 H71 109.5 . . ? H69 C50 H71 109.5 . . ? C32 C50 H70 109.5 . . ? H69 C50 H70 109.5 . . ? H71 C50 H70 109.5 . . ? 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 C8 1.460(7) . ? O1 C7 1.463(7) . ? O2 C19 1.430(10) . ? O2 H2A 0.8200 . ? O3 C6 1.435(8) . ? O3 H3D 0.8200 . ? O4 C31 1.437(7) . ? O4 H4D 0.8200 . ? O5 C47 1.428(8) . ? O5 H5D 0.8200 . ? O6 C32 1.460(8) . ? O6 C33 1.469(8) . ? C1 C2 1.518(13) . ? C1 H5 0.9600 . ? C1 H4 0.9600 . ? C1 H1 0.9600 . ? C2 C3 1.524(11) . ? C2 C12 1.542(10) . ? C2 H38 0.9800 . ? C3 C4 1.555(10) . ? C3 C13 1.580(10) . ? C3 H37 0.9800 . ? C4 C15 1.524(9) . ? C4 C5 1.525(9) . ? C4 H8 0.9800 . ? C5 C6 1.557(9) . ? C5 H10 0.9700 . ? C5 H9 0.9700 . ? C6 C7 1.545(9) . ? C6 C16 1.549(8) . ? C7 C8 1.480(10) . ? C7 C21 1.519(10) . ? C8 C9 1.512(11) . ? C8 C22 1.534(9) . ? C9 C10 1.539(10) . ? C9 C20 1.550(10) . ? C9 H27 0.9800 . ? C10 C23 1.525(14) . ? C10 C11 1.548(13) . ? C10 H22 0.9800 . ? C11 H21 0.9600 . ? C11 H20 0.9600 . ? C11 H2 0.9600 . ? C12 H3 0.9600 . ? C12 H40 0.9600 . ? C12 H39 0.9600 . ? C13 C14 1.525(12) . ? C13 H7 0.9700 . ? C13 H6 0.9700 . ? C14 C15 1.524(9) . ? C14 H35 0.9700 . ? C14 H36 0.9700 . ? C15 C24 1.514(10) . ? C15 C25 1.553(10) . ? C16 C17 1.550(10) . ? C16 C24 1.555(9) . ? C16 H11 0.9800 . ? C17 C18 1.537(11) . ? C17 C19 1.539(12) . ? C17 H29 0.9800 . ? C18 H12 0.9600 . ? C18 H14 0.9600 . ? C18 H13 0.9600 . ? C19 C20 1.546(11) . ? C19 H28 0.9800 . ? C20 H16 0.9700 . ? C20 H15 0.9700 . ? C21 H19 0.9600 . ? C21 H18 0.9600 . ? C21 H17 0.9600 . ? C22 C23 1.539(13) . ? C22 H26 0.9700 . ? C22 H25 0.9700 . ? C23 H24 0.9700 . ? C23 H23 0.9700 . ? C24 H31 0.9700 . ? C24 H30 0.9700 . ? C25 H34 0.9600 . ? C25 H32 0.9600 . ? C25 H33 0.9600 . ? C26 C27 1.534(12) . ? C26 H77 0.9600 . ? C26 H76 0.9600 . ? C26 H41 0.9600 . ? C27 C37 1.508(12) . ? C27 C28 1.537(11) . ? C27 H78 0.9800 . ? C28 C38 1.549(11) . ? C28 C29 1.562(10) . ? C28 H75 0.9800 . ? C29 C30 1.524(9) . ? C29 C40 1.537(10) . ? C29 H53 0.9800 . ? C30 C31 1.539(8) . ? C30 H51 0.9700 . ? C30 H52 0.9700 . ? C31 C43 1.559(9) . ? C31 C32 1.568(8) . ? C32 C33 1.474(9) . ? C32 C50 1.521(9) . ? C33 C34 1.508(9) . ? C33 C44 1.510(8) . ? C34 C35 1.534(10) . ? C34 C46 1.542(10) . ? C34 H68 0.9800 . ? C35 C36 1.526(11) . ? C35 C45 1.535(10) . ? C35 H60 0.9800 . ? C36 H59 0.9600 . ? C36 H58 0.9600 . ? C36 H42 0.9600 . ? C37 H43 0.9600 . ? C37 H79 0.9600 . ? C37 H80 0.9600 . ? C38 C39 1.524(12) . ? C38 H45 0.9700 . ? C38 H44 0.9700 . ? C39 C40 1.518(10) . ? C39 H74 0.9700 . ? C39 H46 0.9700 . ? C40 C41 1.530(11) . ? C40 C42 1.532(9) . ? C41 H47 0.9600 . ? C41 H49 0.9600 . ? C41 H48 0.9600 . ? C42 C43 1.537(9) . ? C42 H73 0.9700 . ? C42 H50 0.9700 . ? C43 C48 1.569(9) . ? C43 H72 0.9800 . ? C44 C45 1.557(10) . ? C44 H54 0.9700 . ? C44 H55 0.9700 . ? C45 H56 0.9700 . ? C45 H57 0.9700 . ? C46 C47 1.528(10) . ? C46 H61 0.9700 . ? C46 H62 0.9700 . ? C47 C48 1.560(9) . ? C47 H63 0.9800 . ? C48 C49 1.525(10) . ? C48 H64 0.9800 . ? C49 H65 0.9600 . ? C49 H66 0.9600 . ? C49 H67 0.9600 . ? C50 H69 0.9600 . ? C50 H71 0.9600 . ? C50 H70 0.9600 . ? 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 C1 C2 C3 C4 -70.9(9) . . . . ? C12 C2 C3 C4 168.4(7) . . . . ? C1 C2 C3 C13 170.7(7) . . . . ? C12 C2 C3 C13 50.0(9) . . . . ? C2 C3 C4 C15 -100.2(7) . . . . ? C13 C3 C4 C15 24.4(7) . . . . ? C2 C3 C4 C5 31.3(9) . . . . ? C13 C3 C4 C5 155.9(6) . . . . ? C15 C4 C5 C6 -57.2(7) . . . . ? C3 C4 C5 C6 173.1(6) . . . . ? C4 C5 C6 O3 -62.3(6) . . . . ? C4 C5 C6 C7 178.1(5) . . . . ? C4 C5 C6 C16 53.8(7) . . . . ? C8 O1 C7 C21 -110.6(6) . . . . ? C8 O1 C7 C6 115.8(6) . . . . ? O3 C6 C7 O1 -37.2(7) . . . . ? C16 C6 C7 O1 -155.7(5) . . . . ? C5 C6 C7 O1 79.8(7) . . . . ? O3 C6 C7 C8 30.9(8) . . . . ? C16 C6 C7 C8 -87.6(7) . . . . ? C5 C6 C7 C8 148.0(6) . . . . ? O3 C6 C7 C21 -169.7(5) . . . . ? C16 C6 C7 C21 71.8(7) . . . . ? C5 C6 C7 C21 -52.7(7) . . . . ? C7 O1 C8 C9 -120.7(6) . . . . ? C7 O1 C8 C22 114.8(7) . . . . ? C21 C7 C8 O1 101.1(6) . . . . ? C6 C7 C8 O1 -100.2(6) . . . . ? O1 C7 C8 C9 100.7(7) . . . . ? C21 C7 C8 C9 -158.2(6) . . . . ? C6 C7 C8 C9 0.5(10) . . . . ? O1 C7 C8 C22 -100.2(7) . . . . ? C21 C7 C8 C22 0.8(9) . . . . ? C6 C7 C8 C22 159.5(6) . . . . ? O1 C8 C9 C10 -91.0(6) . . . . ? C7 C8 C9 C10 -161.6(6) . . . . ? C22 C8 C9 C10 36.8(7) . . . . ? O1 C8 C9 C20 149.1(6) . . . . ? C7 C8 C9 C20 78.5(8) . . . . ? C22 C8 C9 C20 -83.1(7) . . . . ? C8 C9 C10 C23 -40.7(7) . . . . ? C20 C9 C10 C23 79.0(8) . . . . ? C8 C9 C10 C11 -168.0(7) . . . . ? C20 C9 C10 C11 -48.3(10) . . . . ? C2 C3 C13 C14 132.3(7) . . . . ? C4 C3 C13 C14 3.5(8) . . . . ? C3 C13 C14 C15 -29.8(8) . . . . ? C13 C14 C15 C24 160.3(6) . . . . ? C13 C14 C15 C4 43.5(7) . . . . ? C13 C14 C15 C25 -75.8(7) . . . . ? C5 C4 C15 C24 59.1(7) . . . . ? C3 C4 C15 C24 -163.7(5) . . . . ? C5 C4 C15 C14 179.8(6) . . . . ? C3 C4 C15 C14 -42.9(7) . . . . ? C5 C4 C15 C25 -65.3(8) . . . . ? C3 C4 C15 C25 71.9(7) . . . . ? O3 C6 C16 C17 -67.6(7) . . . . ? C7 C6 C16 C17 53.1(8) . . . . ? C5 C6 C16 C17 176.4(6) . . . . ? O3 C6 C16 C24 64.0(7) . . . . ? C7 C6 C16 C24 -175.4(6) . . . . ? C5 C6 C16 C24 -52.0(7) . . . . ? C6 C16 C17 C18 -92.7(8) . . . . ? C24 C16 C17 C18 136.6(6) . . . . ? C6 C16 C17 C19 42.6(9) . . . . ? C24 C16 C17 C19 -88.1(8) . . . . ? C18 C17 C19 O2 178.7(6) . . . . ? C16 C17 C19 O2 42.6(9) . . . . ? C18 C17 C19 C20 45.1(9) . . . . ? C16 C17 C19 C20 -91.0(8) . . . . ? O2 C19 C20 C9 -60.6(9) . . . . ? C17 C19 C20 C9 73.4(9) . . . . ? C8 C9 C20 C19 -76.1(9) . . . . ? C10 C9 C20 C19 170.9(7) . . . . ? O1 C8 C22 C23 110.2(7) . . . . ? C7 C8 C22 C23 178.0(6) . . . . ? C9 C8 C22 C23 -19.1(8) . . . . ? C9 C10 C23 C22 29.7(8) . . . . ? C11 C10 C23 C22 157.5(8) . . . . ? C8 C22 C23 C10 -6.9(8) . . . . ? C14 C15 C24 C16 -169.6(6) . . . . ? C4 C15 C24 C16 -58.3(8) . . . . ? C25 C15 C24 C16 68.0(7) . . . . ? C6 C16 C24 C15 55.2(8) . . . . ? C17 C16 C24 C15 -169.0(6) . . . . ? C37 C27 C28 C38 174.2(8) . . . . ? C26 C27 C28 C38 52.5(10) . . . . ? C37 C27 C28 C29 -63.6(10) . . . . ? C26 C27 C28 C29 174.7(8) . . . . ? C27 C28 C29 C30 26.0(11) . . . . ? C38 C28 C29 C30 154.2(7) . . . . ? C27 C28 C29 C40 -102.9(8) . . . . ? C38 C28 C29 C40 25.2(8) . . . . ? C40 C29 C30 C31 -60.0(7) . . . . ? C28 C29 C30 C31 172.6(6) . . . . ? C29 C30 C31 O4 -62.5(7) . . . . ? C29 C30 C31 C43 53.5(7) . . . . ? C29 C30 C31 C32 -178.5(5) . . . . ? C33 O6 C32 C50 -108.6(6) . . . . ? C33 O6 C32 C31 120.0(5) . . . . ? O4 C31 C32 O6 -29.3(6) . . . . ? C30 C31 C32 O6 85.3(6) . . . . ? C43 C31 C32 O6 -149.0(5) . . . . ? O4 C31 C32 C33 37.1(8) . . . . ? C30 C31 C32 C33 151.8(6) . . . . ? C43 C31 C32 C33 -82.5(8) . . . . ? O4 C31 C32 C50 -161.0(5) . . . . ? C30 C31 C32 C50 -46.3(7) . . . . ? C43 C31 C32 C50 79.4(7) . . . . ? C32 O6 C33 C34 -117.2(6) . . . . ? C32 O6 C33 C44 117.5(6) . . . . ? C50 C32 C33 O6 104.9(6) . . . . ? C31 C32 C33 O6 -93.6(6) . . . . ? O6 C32 C33 C34 105.7(7) . . . . ? C50 C32 C33 C34 -149.4(7) . . . . ? C31 C32 C33 C34 12.1(10) . . . . ? O6 C32 C33 C44 -98.4(7) . . . . ? C50 C32 C33 C44 6.4(10) . . . . ? C31 C32 C33 C44 167.9(7) . . . . ? O6 C33 C34 C35 -88.4(6) . . . . ? C32 C33 C34 C35 -160.3(6) . . . . ? C44 C33 C34 C35 40.3(7) . . . . ? O6 C33 C34 C46 152.9(5) . . . . ? C32 C33 C34 C46 81.0(8) . . . . ? C44 C33 C34 C46 -78.5(6) . . . . ? C33 C34 C35 C36 -167.3(6) . . . . ? C46 C34 C35 C36 -51.6(8) . . . . ? C33 C34 C35 C45 -39.8(7) . . . . ? C46 C34 C35 C45 75.8(7) . . . . ? C27 C28 C38 C39 132.4(8) . . . . ? C29 C28 C38 C39 1.2(10) . . . . ? C28 C38 C39 C40 -27.4(10) . . . . ? C38 C39 C40 C41 -77.6(9) . . . . ? C38 C39 C40 C42 157.8(8) . . . . ? C38 C39 C40 C29 41.8(8) . . . . ? C30 C29 C40 C39 -178.4(6) . . . . ? C28 C29 C40 C39 -41.7(7) . . . . ? C30 C29 C40 C41 -62.8(7) . . . . ? C28 C29 C40 C41 73.9(7) . . . . ? C30 C29 C40 C42 60.4(7) . . . . ? C28 C29 C40 C42 -162.9(5) . . . . ? C39 C40 C42 C43 -168.4(7) . . . . ? C41 C40 C42 C43 67.8(8) . . . . ? C29 C40 C42 C43 -57.4(8) . . . . ? C40 C42 C43 C31 51.1(8) . . . . ? C40 C42 C43 C48 175.7(6) . . . . ? O4 C31 C43 C42 68.6(6) . . . . ? C30 C31 C43 C42 -47.8(7) . . . . ? C32 C31 C43 C42 -170.3(5) . . . . ? O4 C31 C43 C48 -55.7(6) . . . . ? C30 C31 C43 C48 -172.1(5) . . . . ? C32 C31 C43 C48 65.4(7) . . . . ? O6 C33 C44 C45 107.7(7) . . . . ? C32 C33 C44 C45 175.5(6) . . . . ? C34 C33 C44 C45 -24.5(8) . . . . ? C36 C35 C45 C44 154.1(7) . . . . ? C34 C35 C45 C44 25.0(8) . . . . ? C33 C44 C45 C35 -0.7(8) . . . . ? C33 C34 C46 C47 -49.1(7) . . . . ? C35 C34 C46 C47 -161.3(5) . . . . ? C34 C46 C47 O5 178.2(5) . . . . ? C34 C46 C47 C48 -59.4(7) . . . . ? O5 C47 C48 C49 8.8(7) . . . . ? C46 C47 C48 C49 -113.2(6) . . . . ? O5 C47 C48 C43 -119.3(6) . . . . ? C46 C47 C48 C43 118.7(6) . . . . ? C42 C43 C48 C49 36.0(8) . . . . ? C31 C43 C48 C49 160.1(5) . . . . ? C42 C43 C48 C47 162.5(6) . . . . ? C31 C43 C48 C47 -73.3(6) . . . . ?