#------------------------------------------------------------------------------ #$Date: 2019-10-23 03:35:44 +0300 (Wed, 23 Oct 2019) $ #$Revision: 219458 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234738.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_7234738 loop_ _publ_author_name 'Chen, Jinyao' 'Zhu, Wenming' 'Ji, Weijie' 'Zhu, Bin' 'Guo, Chunyang' 'Qi, Ming-Hui' 'Ren, Guo-Bin' _publ_section_title ; Crystal Structure and Physical Stability of Ginsenoside Compound-K Solvates ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C9CE00965E _journal_year 2019 _chemical_absolute_configuration ad _chemical_formula_moiety '2(C36 H62 O8), H2 O' _chemical_formula_sum 'C72 H126 O17' _chemical_formula_weight 1263.72 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2019-08-27 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-08-27 deposited with the CCDC. 2019-10-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.3140(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 18.1605(7) _cell_length_b 7.4488(3) _cell_length_c 26.1220(10) _cell_measurement_reflns_used 9978 _cell_measurement_temperature 170 _cell_measurement_theta_max 66.79 _cell_measurement_theta_min 3.16 _cell_volume 3504.9(2) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 170 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0549 _diffrn_reflns_av_unetI/netI 0.0448 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 47095 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 66.960 _diffrn_reflns_theta_max 66.960 _diffrn_reflns_theta_min 4.910 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.669 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.4514 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1294 before and 0.0796 after correction. The Ratio of minimum to maximum transmission is 0.5996. The \l/2 correction factor is Not present.' _exptl_crystal_colour white _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.197 _exptl_crystal_description block _exptl_crystal_F_000 1388 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.658 _refine_diff_density_min -0.241 _refine_diff_density_rms 0.043 _refine_ls_abs_structure_details ; Flack x determined using 4906 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.07(7) _refine_ls_extinction_coef 0.0032(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 865 _refine_ls_number_reflns 12291 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0444 _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^)+(0.0658P)^2^+1.0909P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1184 _refine_ls_wR_factor_ref 0.1204 _reflns_Friedel_coverage 0.829 _reflns_Friedel_fraction_full 0.977 _reflns_Friedel_fraction_max 0.977 _reflns_number_gt 11719 _reflns_number_total 12291 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; sc264_183_38_6_0m_a.res created by SHELXL-2014/7 TITL SC264_183_38_6_0m_a.res in P2(1) REM Old TITL SC264_183_38_6_0m in P2(1) REM SHELXT solution in P2(1) REM R1 0.113, Rweak 0.035, Alpha 0.002, Orientation as input REM Flack x = 0.162 ( 0.062 ) from Parsons' quotients REM Formula found by SHELXT: C36 O8 REM ##### CELL 1.54178 18.1605 7.4488 26.122 90 97.314 90 ZERR 2 0.0007 0.0003 0.001 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 144 252 34 L.S. 10 PLAN 10 SIZE 0.15 0.15 0.2 TEMP -103.15 BOND $H LIST 4 htab conf fmap 2 acta OMIT 1 0 2 OMIT -1 0 2 OMIT -3 0 2 REM REM REM WGHT 0.065800 1.090900 EXTI 0.003186 FVAR 0.52191 O1A 3 0.091116 0.376577 0.189699 11.00000 0.05106 0.03351 = 0.03224 -0.00351 -0.00307 -0.00588 C2A 1 0.173001 0.564505 0.247056 11.00000 0.03243 0.03651 = 0.03243 -0.00318 0.00461 -0.00140 AFIX 23 H2AA 2 0.161304 0.669816 0.224353 11.00000 -1.20000 H2AB 2 0.216016 0.501823 0.235468 11.00000 -1.20000 AFIX 0 O2A 3 0.313725 0.973190 0.462459 11.00000 0.02310 0.04583 = 0.02848 -0.00189 0.00432 -0.00672 AFIX 148 H2A 2 0.330550 0.979932 0.494925 11.00000 -1.50000 AFIX 0 C3A 1 0.106675 0.438569 0.242010 11.00000 0.04133 0.03040 = 0.02865 0.00203 -0.00231 -0.00387 AFIX 13 H3A 2 0.122019 0.330825 0.263608 11.00000 -1.20000 AFIX 0 O3A 3 0.326620 0.994015 0.567024 11.00000 0.02329 0.02828 = 0.02934 -0.00184 0.00224 -0.00060 C4A 1 0.037879 0.515834 0.262466 11.00000 0.03219 0.03805 = 0.03214 0.00437 -0.00226 -0.00870 O7A 3 0.399166 1.237018 0.557508 11.00000 0.02584 0.02686 = 0.02956 0.00468 -0.00092 -0.00037 C29A 1 -0.016078 0.360091 0.266490 11.00000 0.04567 0.04477 = 0.04083 0.00262 -0.00293 -0.01876 AFIX 137 H29A 2 -0.026067 0.299793 0.232981 11.00000 -1.50000 H29B 2 -0.062650 0.406438 0.276563 11.00000 -1.50000 H29C 2 0.005939 0.274337 0.292501 11.00000 -1.50000 AFIX 0 O6A 3 0.592217 1.344079 0.606312 11.00000 0.02832 0.03878 = 0.03223 -0.00388 0.00259 -0.00565 AFIX 148 H6A 2 0.619718 1.379102 0.581887 11.00000 -1.50000 AFIX 0 C5A 1 0.061941 0.593049 0.317687 11.00000 0.02602 0.03648 = 0.02634 0.00494 -0.00074 -0.00323 AFIX 13 H5A 2 0.079220 0.486204 0.339098 11.00000 -1.20000 AFIX 0 O8A 3 0.397595 1.600586 0.534708 11.00000 0.03787 0.02919 = 0.05085 0.00597 0.00228 0.00400 AFIX 148 H8A 2 0.360080 1.536490 0.514803 11.00000 -1.50000 AFIX 0 C28A 1 -0.000181 0.654330 0.224956 11.00000 0.03596 0.04550 = 0.03045 0.00456 -0.00407 -0.00204 AFIX 137 H28A 2 0.036779 0.739810 0.215430 11.00000 -1.50000 H28B 2 -0.037903 0.718738 0.241455 11.00000 -1.50000 H28C 2 -0.023855 0.593367 0.193899 11.00000 -1.50000 AFIX 0 O5A 3 0.588687 0.962272 0.616193 11.00000 0.02815 0.03913 = 0.04738 0.01054 0.00757 0.01003 C1A 1 0.193520 0.628154 0.302387 11.00000 0.02578 0.03277 = 0.03006 -0.00317 0.00236 -0.00254 AFIX 23 H1AA 2 0.236504 0.710546 0.303776 11.00000 -1.20000 H1AB 2 0.208916 0.523291 0.324474 11.00000 -1.20000 AFIX 0 O9 3 0.687788 0.900079 0.545274 11.00000 0.05309 0.05208 = 0.05096 -0.00602 0.01854 -0.00414 C30A 1 0.114541 0.905913 0.295767 11.00000 0.03132 0.03324 = 0.02952 0.00355 0.00406 -0.00303 AFIX 137 H30A 2 0.126486 0.894318 0.260373 11.00000 -1.50000 H30B 2 0.145637 0.999606 0.313813 11.00000 -1.50000 H30C 2 0.062111 0.938335 0.294989 11.00000 -1.50000 AFIX 0 O4A 3 0.444408 0.817509 0.624792 11.00000 0.03649 0.03185 = 0.04519 0.01198 -0.00044 -0.00029 AFIX 148 H4A 2 0.412070 0.736832 0.606610 11.00000 -1.50000 AFIX 0 C10A 1 0.129335 0.725436 0.324333 11.00000 0.02392 0.03038 = 0.02858 0.00304 0.00109 -0.00012 O1 3 0.610757 0.647965 0.670276 11.00000 0.05721 0.03852 = 0.02643 0.00255 0.00288 0.01146 C9A 1 0.151230 0.748968 0.383738 11.00000 0.01964 0.03062 = 0.02738 0.00091 0.00211 -0.00036 AFIX 13 H9A 2 0.164888 0.625657 0.396795 11.00000 -1.20000 AFIX 0 O2 3 0.825313 0.141958 0.961424 11.00000 0.02104 0.04038 = 0.03679 0.01371 0.00348 0.00503 C6A 1 -0.002392 0.670042 0.343493 11.00000 0.02457 0.05162 = 0.03411 0.00576 0.00137 -0.00513 AFIX 23 H6AA 2 -0.016923 0.788320 0.328122 11.00000 -1.20000 H6AB 2 -0.045784 0.588937 0.337168 11.00000 -1.20000 AFIX 0 O3 3 0.795745 -0.125596 1.028660 11.00000 0.02554 0.02900 = 0.02614 0.00039 0.00250 0.00433 C7A 1 0.019780 0.691291 0.401384 11.00000 0.02279 0.05357 = 0.03086 0.00249 0.00412 -0.00583 AFIX 23 H7AA 2 0.029881 0.571046 0.416843 11.00000 -1.20000 H7AB 2 -0.022466 0.743642 0.416746 11.00000 -1.20000 AFIX 0 O7 3 0.914698 -0.076004 1.063849 11.00000 0.02875 0.02384 = 0.02985 0.00209 -0.00121 -0.00077 C8A 1 0.088694 0.810933 0.415472 11.00000 0.02130 0.03645 = 0.02649 0.00159 0.00321 -0.00036 O4 3 0.822903 -0.495572 1.024993 11.00000 0.03163 0.02781 = 0.05158 -0.00739 -0.00477 -0.00161 C19A 1 0.064021 1.005716 0.404217 11.00000 0.03509 0.04491 = 0.03161 0.00332 0.00247 0.01270 AFIX 137 H19A 2 0.035909 1.012957 0.369676 11.00000 -1.50000 H19B 2 0.107836 1.083326 0.405885 11.00000 -1.50000 H19C 2 0.032576 1.045155 0.429909 11.00000 -1.50000 AFIX 0 O5 3 0.971467 -0.601457 1.040647 11.00000 0.04314 0.02975 = 0.03764 -0.00626 -0.00154 0.00900 AFIX 148 H5 2 0.984722 -0.673702 1.061313 11.00000 -1.50000 AFIX 0 C11A 1 0.221757 0.862500 0.398474 11.00000 0.02434 0.03822 = 0.02847 -0.00297 0.00461 -0.00548 AFIX 23 H11A 2 0.261119 0.819828 0.378473 11.00000 -1.20000 H11B 2 0.210806 0.989058 0.388734 11.00000 -1.20000 AFIX 0 O6 3 1.071219 -0.371476 1.107702 11.00000 0.02386 0.03662 = 0.03063 0.00256 0.00353 0.00432 C12A 1 0.250462 0.854049 0.455588 11.00000 0.01862 0.03338 = 0.03095 -0.00006 0.00333 -0.00211 AFIX 13 H12A 2 0.267306 0.728938 0.464682 11.00000 -1.20000 AFIX 0 O8 3 1.000058 0.164892 1.124113 11.00000 0.05044 0.02899 = 0.05525 -0.00839 -0.01817 0.00076 C13A 1 0.190123 0.907077 0.488245 11.00000 0.02047 0.02634 = 0.02933 -0.00025 0.00206 0.00013 AFIX 13 H13A 2 0.175642 1.033878 0.479321 11.00000 -1.20000 AFIX 0 C14A 1 0.119878 0.787180 0.473757 11.00000 0.02178 0.03432 = 0.02957 -0.00010 0.00542 -0.00276 C18A 1 0.137084 0.589357 0.487927 11.00000 0.02855 0.03397 = 0.03164 0.00335 0.00102 -0.00374 AFIX 137 H18A 2 0.092277 0.516788 0.479002 11.00000 -1.50000 H18B 2 0.153433 0.579846 0.525053 11.00000 -1.50000 H18C 2 0.176480 0.545682 0.468734 11.00000 -1.50000 AFIX 0 C16A 1 0.123876 0.882284 0.563293 11.00000 0.02731 0.04018 = 0.02921 0.00277 0.00682 -0.00096 AFIX 23 H16A 2 0.119966 0.779582 0.586851 11.00000 -1.20000 H16B 2 0.111845 0.993818 0.581096 11.00000 -1.20000 AFIX 0 C15A 1 0.070349 0.857277 0.513103 11.00000 0.02372 0.04387 = 0.02995 0.00160 0.00650 0.00029 AFIX 23 H15A 2 0.030992 0.769376 0.518079 11.00000 -1.20000 H15B 2 0.046836 0.972688 0.501514 11.00000 -1.20000 AFIX 0 C17A 1 0.203722 0.893372 0.547494 11.00000 0.02368 0.02584 = 0.02993 0.00370 0.00604 0.00160 AFIX 13 H17A 2 0.227836 0.774496 0.555948 11.00000 -1.20000 AFIX 0 C24A 1 0.202681 1.430421 0.636823 11.00000 0.02991 0.03418 = 0.05744 -0.00918 0.00421 0.00318 AFIX 43 H24A 2 0.151305 1.416984 0.625005 11.00000 -1.20000 AFIX 0 C23A 1 0.255229 1.382561 0.599325 11.00000 0.02998 0.02847 = 0.04592 -0.00135 0.00312 0.00317 AFIX 23 H23A 2 0.303590 1.349596 0.618963 11.00000 -1.20000 H23B 2 0.263329 1.490255 0.578546 11.00000 -1.20000 AFIX 0 C22A 1 0.229588 1.228195 0.562469 11.00000 0.03100 0.02827 = 0.03510 0.00280 0.00451 0.00346 AFIX 23 H22A 2 0.248825 1.251670 0.529306 11.00000 -1.20000 H22B 2 0.174742 1.233099 0.555603 11.00000 -1.20000 AFIX 0 C20A 1 0.251491 1.035761 0.579046 11.00000 0.02382 0.02911 = 0.02711 0.00034 0.00452 0.00110 C25A 1 0.219782 1.489452 0.684672 11.00000 0.04180 0.03530 = 0.05219 -0.00617 0.00785 0.00296 C26A 1 0.161152 1.543280 0.717168 11.00000 0.06242 0.06289 = 0.07361 -0.02224 0.02177 0.00520 AFIX 137 H26A 2 0.167099 1.670481 0.726355 11.00000 -1.50000 H26B 2 0.166022 1.470561 0.748683 11.00000 -1.50000 H26C 2 0.111987 1.524005 0.697720 11.00000 -1.50000 AFIX 0 C27A 1 0.297337 1.512684 0.710443 11.00000 0.05265 0.07832 = 0.04961 -0.01064 -0.00048 -0.00190 AFIX 137 H27A 2 0.331440 1.445181 0.691463 11.00000 -1.50000 H27B 2 0.300961 1.467857 0.745947 11.00000 -1.50000 H27C 2 0.310558 1.640277 0.710850 11.00000 -1.50000 AFIX 0 C32A 1 0.454627 0.966075 0.593364 11.00000 0.03030 0.02651 = 0.02729 0.00046 0.00269 0.00098 AFIX 13 H32A 2 0.461001 0.922996 0.557938 11.00000 -1.20000 AFIX 0 C33A 1 0.524477 1.068576 0.615897 11.00000 0.02487 0.03240 = 0.02772 0.00115 0.00199 0.00680 AFIX 13 H33A 2 0.519290 1.105617 0.652060 11.00000 -1.20000 AFIX 0 C34A 1 0.532595 1.234809 0.583637 11.00000 0.02490 0.02962 = 0.02514 -0.00234 0.00323 -0.00035 AFIX 13 H34A 2 0.543050 1.196703 0.548570 11.00000 -1.20000 AFIX 0 C35A 1 0.460960 1.344801 0.577894 11.00000 0.02612 0.02809 = 0.02886 -0.00140 0.00340 -0.00072 AFIX 13 H35A 2 0.452359 1.392900 0.612378 11.00000 -1.20000 AFIX 0 C36A 1 0.463577 1.498208 0.540598 11.00000 0.03141 0.03153 = 0.04291 0.00581 0.00719 0.00098 AFIX 23 H36A 2 0.505906 1.577342 0.553015 11.00000 -1.20000 H36B 2 0.472162 1.449905 0.506550 11.00000 -1.20000 AFIX 0 C21A 1 0.249693 1.001764 0.636469 11.00000 0.03088 0.03630 = 0.03008 0.00234 0.00415 -0.00229 AFIX 137 H21A 2 0.199985 1.028398 0.645294 11.00000 -1.50000 H21B 2 0.286131 1.079306 0.656641 11.00000 -1.50000 H21C 2 0.261808 0.875748 0.644355 11.00000 -1.50000 AFIX 0 C31A 1 0.388219 1.089630 0.590022 11.00000 0.02636 0.02706 = 0.02488 0.00347 0.00261 -0.00099 AFIX 13 H31A 2 0.379999 1.132331 0.625143 11.00000 -1.20000 AFIX 0 C27 1 0.649908 0.463594 1.188228 11.00000 0.09040 0.09564 = 0.12134 -0.03766 0.04844 -0.01593 AFIX 137 H27D 2 0.631618 0.584464 1.178834 11.00000 -1.50000 H27E 2 0.640257 0.435849 1.223438 11.00000 -1.50000 H27F 2 0.624326 0.376022 1.164222 11.00000 -1.50000 AFIX 0 C26 1 0.776794 0.586901 1.218039 11.00000 0.08464 0.06452 = 0.04845 -0.00904 0.00119 0.00316 AFIX 137 H26D 2 0.828517 0.580324 1.211133 11.00000 -1.50000 H26E 2 0.774260 0.559977 1.254496 11.00000 -1.50000 H26F 2 0.757454 0.707934 1.210126 11.00000 -1.50000 AFIX 0 C25 1 0.731846 0.455092 1.185458 11.00000 0.08251 0.06182 = 0.03706 -0.00669 0.01636 -0.01385 C24 1 0.760314 0.351985 1.153925 11.00000 0.06497 0.05475 = 0.06195 -0.00910 0.00794 -0.00329 AFIX 43 H24 2 0.812598 0.358297 1.154130 11.00000 -1.20000 AFIX 0 C23 1 0.718689 0.221005 1.116352 11.00000 0.05227 0.05775 = 0.06444 -0.01655 0.01069 -0.00028 AFIX 23 H23C 2 0.688124 0.140817 1.135309 11.00000 -1.20000 H23D 2 0.684820 0.288488 1.090537 11.00000 -1.20000 AFIX 0 C22 1 0.770089 0.110537 1.089264 11.00000 0.03820 0.03870 = 0.02808 -0.00016 0.00657 -0.00337 AFIX 23 H22C 2 0.808085 0.059069 1.115746 11.00000 -1.20000 H22D 2 0.796162 0.192203 1.067680 11.00000 -1.20000 AFIX 0 C20 1 0.737099 -0.043859 1.054769 11.00000 0.02527 0.02766 = 0.03040 0.00079 0.00769 0.00198 C21 1 0.703142 -0.190695 1.085143 11.00000 0.03661 0.03385 = 0.03830 0.00860 0.00774 -0.00029 AFIX 137 H21D 2 0.687194 -0.290926 1.062061 11.00000 -1.50000 H21E 2 0.660217 -0.142262 1.099800 11.00000 -1.50000 H21F 2 0.740218 -0.233152 1.113068 11.00000 -1.50000 AFIX 0 C17 1 0.679814 0.010092 1.008923 11.00000 0.02326 0.02610 = 0.02963 0.00037 0.00447 -0.00327 AFIX 13 H17 2 0.673524 -0.096870 0.985642 11.00000 -1.20000 AFIX 0 C16 1 0.601371 0.052035 1.024351 11.00000 0.02261 0.03777 = 0.03735 0.00365 0.00879 0.00102 AFIX 23 H16C 2 0.568346 -0.053320 1.017528 11.00000 -1.20000 H16D 2 0.605133 0.081692 1.061536 11.00000 -1.20000 AFIX 0 C15 1 0.570462 0.212157 0.991747 11.00000 0.02462 0.03920 = 0.03952 0.00555 0.01141 0.00502 AFIX 23 H15C 2 0.577287 0.325086 1.011773 11.00000 -1.20000 H15D 2 0.516946 0.195769 0.979752 11.00000 -1.20000 AFIX 0 C14 1 0.615795 0.215257 0.945786 11.00000 0.02011 0.02658 = 0.03254 -0.00158 0.00316 0.00116 C13 1 0.694317 0.171524 0.974356 11.00000 0.02109 0.02227 = 0.02810 -0.00025 0.00129 0.00012 AFIX 13 H13 2 0.710085 0.275090 0.997549 11.00000 -1.20000 AFIX 0 C12 1 0.750603 0.152827 0.936178 11.00000 0.01852 0.02977 = 0.02942 0.00075 0.00336 0.00077 AFIX 13 H12 2 0.738936 0.043475 0.914446 11.00000 -1.20000 AFIX 0 C11 1 0.749448 0.318531 0.901481 11.00000 0.02446 0.02959 = 0.03172 0.00327 0.00527 0.00138 AFIX 23 H11C 2 0.782528 0.296873 0.874780 11.00000 -1.20000 H11D 2 0.769656 0.421961 0.922565 11.00000 -1.20000 AFIX 0 C9 1 0.671892 0.367485 0.874737 11.00000 0.02309 0.02567 = 0.02754 -0.00137 0.00344 0.00362 AFIX 13 H9 2 0.653697 0.256775 0.855479 11.00000 -1.20000 AFIX 0 C19 1 0.641514 0.550663 0.953176 11.00000 0.04744 0.02772 = 0.02845 -0.00147 0.00804 0.00684 AFIX 137 H19D 2 0.635578 0.665032 0.934564 11.00000 -1.50000 H19E 2 0.693690 0.534747 0.967407 11.00000 -1.50000 H19F 2 0.610647 0.550930 0.981338 11.00000 -1.50000 AFIX 0 C18 1 0.585096 0.058646 0.910713 11.00000 0.02719 0.03065 = 0.03965 -0.00190 -0.00161 -0.00238 AFIX 137 H18D 2 0.534298 0.086431 0.895368 11.00000 -1.50000 H18E 2 0.584996 -0.051443 0.931246 11.00000 -1.50000 H18F 2 0.616498 0.041488 0.883248 11.00000 -1.50000 AFIX 0 C7 1 0.539714 0.441986 0.888842 11.00000 0.02591 0.04364 = 0.03399 0.00491 0.00830 0.00910 AFIX 23 H7A 2 0.517289 0.332884 0.871713 11.00000 -1.20000 H7B 2 0.508139 0.479604 0.915154 11.00000 -1.20000 AFIX 0 C6 1 0.540137 0.590830 0.848792 11.00000 0.02981 0.03925 = 0.03313 0.00412 0.00452 0.01387 AFIX 23 H6B 2 0.488910 0.613480 0.832139 11.00000 -1.20000 H6C 2 0.559486 0.703084 0.865791 11.00000 -1.20000 AFIX 0 C5 1 0.588929 0.534735 0.808278 11.00000 0.02792 0.02943 = 0.02784 -0.00104 0.00182 0.00452 AFIX 13 H5B 2 0.573236 0.408585 0.799513 11.00000 -1.20000 AFIX 0 C8 1 0.617378 0.395667 0.915839 11.00000 0.02462 0.02629 = 0.02808 -0.00269 0.00359 0.00438 C10 1 0.671635 0.516579 0.832412 11.00000 0.02541 0.02754 = 0.02827 0.00184 0.00285 0.00465 C30 1 0.708048 0.692928 0.853065 11.00000 0.03787 0.03265 = 0.03473 0.00475 -0.00025 -0.00270 AFIX 137 H30D 2 0.725475 0.759685 0.824596 11.00000 -1.50000 H30E 2 0.750230 0.666063 0.879219 11.00000 -1.50000 H30F 2 0.671651 0.765462 0.868546 11.00000 -1.50000 AFIX 0 C1 1 0.716271 0.447591 0.790062 11.00000 0.03143 0.03787 = 0.03177 0.00510 0.00758 0.01155 AFIX 23 H1B 2 0.769843 0.451155 0.803210 11.00000 -1.20000 H1C 2 0.702668 0.320921 0.782250 11.00000 -1.20000 AFIX 0 C2 1 0.702663 0.557622 0.740204 11.00000 0.03849 0.04268 = 0.03142 0.00639 0.01107 0.01025 AFIX 23 H2B 2 0.719612 0.682569 0.747209 11.00000 -1.20000 H2C 2 0.731848 0.506151 0.714223 11.00000 -1.20000 AFIX 0 C3 1 0.621880 0.557899 0.719142 11.00000 0.04240 0.02999 = 0.02633 0.00247 0.00221 0.00732 AFIX 13 H3 2 0.606588 0.429973 0.712927 11.00000 -1.20000 AFIX 0 C4 1 0.571870 0.637390 0.756297 11.00000 0.03369 0.03523 = 0.03109 0.00513 0.00307 0.00979 C29 1 0.581787 0.842643 0.760950 11.00000 0.05837 0.03629 = 0.03883 0.00666 0.00951 0.02029 AFIX 137 H29D 2 0.564373 0.898979 0.727703 11.00000 -1.50000 H29E 2 0.634404 0.870859 0.770739 11.00000 -1.50000 H29F 2 0.552887 0.888500 0.787363 11.00000 -1.50000 AFIX 0 C28 1 0.491072 0.599282 0.733982 11.00000 0.03742 0.07381 = 0.03545 0.01059 -0.00440 0.01032 AFIX 137 H28D 2 0.482768 0.638225 0.697872 11.00000 -1.50000 H28E 2 0.457612 0.665032 0.753903 11.00000 -1.50000 H28F 2 0.481244 0.470257 0.735922 11.00000 -1.50000 AFIX 0 C31 1 0.856097 -0.203787 1.058957 11.00000 0.02687 0.02760 = 0.02577 0.00404 0.00240 -0.00030 AFIX 13 H31 2 0.842527 -0.236524 1.093683 11.00000 -1.20000 AFIX 0 C32 1 0.881374 -0.368293 1.031933 11.00000 0.02787 0.02933 = 0.02697 -0.00119 0.00026 -0.00220 AFIX 13 H32 2 0.895539 -0.333116 0.997557 11.00000 -1.20000 AFIX 0 C33 1 0.948589 -0.446342 1.065254 11.00000 0.03068 0.02560 = 0.02566 -0.00011 0.00406 0.00573 AFIX 13 H33 2 0.933636 -0.481508 1.099408 11.00000 -1.20000 AFIX 0 C34 1 1.009029 -0.305940 1.073964 11.00000 0.02597 0.02951 = 0.02334 0.00246 0.00218 0.00040 AFIX 13 H34 2 1.025572 -0.274067 1.040034 11.00000 -1.20000 AFIX 0 C35 1 0.978030 -0.138333 1.097144 11.00000 0.02737 0.02672 = 0.02545 0.00272 -0.00095 -0.00001 AFIX 13 H35 2 0.962819 -0.168929 1.131566 11.00000 -1.20000 AFIX 0 C36 1 1.032845 0.013671 1.103433 11.00000 0.03387 0.02941 = 0.04812 0.00418 -0.00275 -0.00266 AFIX 23 H36C 2 1.077512 -0.023226 1.126802 11.00000 -1.20000 H36D 2 1.048335 0.044662 1.069532 11.00000 -1.20000 AFIX 0 H6 2 1.103690 -0.382664 1.090606 11.00000 0.02684 H4 2 0.841224 -0.596661 1.017402 11.00000 0.04660 H2 2 0.826671 0.052062 0.982176 11.00000 0.05684 H1 2 0.601065 0.568609 0.649549 11.00000 0.05748 H9B 2 0.686686 0.773004 0.546518 11.00000 0.10606 H9C 2 0.658900 0.911513 0.561866 11.00000 0.08659 H5AA 2 0.589076 0.869390 0.636712 11.00000 0.08129 H8 2 1.035237 0.218705 1.144825 11.00000 0.04987 H1A 2 0.083312 0.465518 0.170076 11.00000 0.08300 HKLF 4 REM SC264_183_38_6_0m_a.res in P2(1) REM R1 = 0.0444 for 11719 Fo > 4sig(Fo) and 0.0465 for all 12291 data REM 865 parameters refined using 1 restraints END WGHT 0.0656 1.0942 REM Instructions for potential hydrogen bonds HTAB O2A O3A EQIV $1 -x+1, y+1/2, -z+1 HTAB O6A O2A_$1 HTAB O8A O9_$1 EQIV $2 x, y-1, z HTAB O4A O8A_$2 HTAB O5 O8_$2 EQIV $3 -x+1, y-1/2, -z+1 HTAB C11A O6A_$3 HTAB C12A O9_$3 HTAB C22A O9_$1 HTAB C34A O8A_$3 EQIV $4 x, y+1, z HTAB C22 O4_$4 EQIV $5 -x+2, y+1/2, -z+2 HTAB C34 O5_$5 EQIV $6 -x+2, y-1/2, -z+2 HTAB O6 O2_$6 HTAB O4 O2_$2 HTAB O4 O5 HTAB O2 O3 HTAB O1 O6A_$2 HTAB O9 O2A_$3 HTAB O9 O5A HTAB O5A O1 EQIV $7 x+1, y, z+1 HTAB O8 O1A_$7 EQIV $8 x-1, y+1, z-1 HTAB O1A O6_$8 REM Highest difference peak 0.658, deepest hole -0.241, 1-sigma level 0.043 Q1 1 0.8069 0.2758 1.1686 11.00000 0.05 0.66 Q2 1 0.7915 0.1104 1.1441 11.00000 0.05 0.63 Q3 1 0.7609 0.3569 1.1906 11.00000 0.05 0.37 Q4 1 0.6768 0.3457 1.1844 11.00000 0.05 0.36 Q5 1 0.2321 1.1303 0.5713 11.00000 0.05 0.24 Q6 1 0.6553 0.1771 0.9546 11.00000 0.05 0.22 Q7 1 0.6308 0.5350 0.8175 11.00000 0.05 0.21 Q8 1 0.1060 0.7958 0.4430 11.00000 0.05 0.21 Q9 1 0.1431 0.7546 0.3517 11.00000 0.05 0.20 Q10 1 0.0614 0.7219 0.4087 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0444 for 11719 Fo > 4sig(Fo) and 0.0465 for all 47118 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.66, deepest hole -0.24 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0465 REM R1_gt = 0.0444 REM wR_ref = 0.1204 REM GOOF = 1.034 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 47118 REM Reflections_gt = 11719 REM Parameters = n/a REM Hole = -0.24 REM Peak = 0.66 REM Flack = 0.07(7) ; _cod_data_source_file c9ce00965e2.cif _cod_data_source_block sc264_183_38_6_0m_a _cod_database_code 7234738 _shelx_shelxl_version_number 2014/7 _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_max 0.906 _shelx_estimated_absorpt_t_min 0.878 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C3A(H3A), C5A(H5A), C9A(H9A), C12A(H12A), C13A(H13A), C17A(H17A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C31A(H31A), C17(H17), C13(H13), C12(H12), C9(H9), C5(H5B), C3(H3), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35) 2.b Secondary CH2 refined with riding coordinates: C2A(H2AA,H2AB), C1A(H1AA,H1AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C11A(H11A, H11B), C16A(H16A,H16B), C15A(H15A,H15B), C23A(H23A,H23B), C22A(H22A,H22B), C36A(H36A,H36B), C23(H23C,H23D), C22(H22C,H22D), C16(H16C,H16D), C15(H15C, H15D), C11(H11C,H11D), C7(H7A,H7B), C6(H6B,H6C), C1(H1B,H1C), C2(H2B,H2C), C36(H36C,H36D) 2.c Aromatic/amide H refined with riding coordinates: C24A(H24A), C24(H24) 2.d Idealised Me refined as rotating group: C29A(H29A,H29B,H29C), C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C19A(H19A, H19B,H19C), C18A(H18A,H18B,H18C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C21A(H21A,H21B,H21C), C27(H27D,H27E,H27F), C26(H26D,H26E,H26F), C21(H21D,H21E, H21F), C19(H19D,H19E,H19F), C18(H18D,H18E,H18F), C30(H30D,H30E,H30F), C29(H29D, H29E,H29F), C28(H28D,H28E,H28F) 2.e Idealised tetrahedral OH refined as rotating group with stretchable bonds: O2A(H2A), O6A(H6A), O8A(H8A), O4A(H4A), O5(H5) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 O1A O 0.09112(15) 0.3766(4) 0.18970(10) 0.0397(6) Uani 1 1 d . C2A C 0.17300(18) 0.5645(5) 0.24706(13) 0.0337(7) Uani 1 1 d . H2AA H 0.1613 0.6698 0.2244 0.040 Uiso 1 1 calc R H2AB H 0.2160 0.5018 0.2355 0.040 Uiso 1 1 calc R O2A O 0.31372(11) 0.9732(3) 0.46246(9) 0.0324(5) Uani 1 1 d . H2A H 0.3305(18) 0.980(5) 0.4949(19) 0.049 Uiso 1 1 calc GR C3A C 0.10668(19) 0.4386(5) 0.24201(13) 0.0340(7) Uani 1 1 d . H3A H 0.1220 0.3308 0.2636 0.041 Uiso 1 1 calc R O3A O 0.32662(11) 0.9940(3) 0.56702(8) 0.0271(4) Uani 1 1 d . C4A C 0.03788(18) 0.5158(5) 0.26247(13) 0.0347(7) Uani 1 1 d . O7A O 0.39917(11) 1.2370(3) 0.55751(8) 0.0278(4) Uani 1 1 d . C29A C -0.0161(2) 0.3601(6) 0.26649(15) 0.0445(9) Uani 1 1 d . H29A H -0.0261 0.2998 0.2330 0.067 Uiso 1 1 calc GR H29B H -0.0626 0.4064 0.2766 0.067 Uiso 1 1 calc GR H29C H 0.0059 0.2743 0.2925 0.067 Uiso 1 1 calc GR O6A O 0.59222(12) 1.3441(3) 0.60631(9) 0.0332(5) Uani 1 1 d . H6A H 0.620(2) 1.379(6) 0.5819(14) 0.050 Uiso 1 1 calc GR C5A C 0.06194(16) 0.5930(5) 0.31769(12) 0.0300(7) Uani 1 1 d . H5A H 0.0792 0.4862 0.3391 0.036 Uiso 1 1 calc R O8A O 0.39760(14) 1.6006(3) 0.53471(11) 0.0396(6) Uani 1 1 d . H8A H 0.360(2) 1.536(5) 0.515(2) 0.059 Uiso 1 1 calc GR C28A C -0.00018(19) 0.6543(5) 0.22496(13) 0.0380(8) Uani 1 1 d . H28A H 0.0368 0.7398 0.2154 0.057 Uiso 1 1 calc GR H28B H -0.0379 0.7187 0.2415 0.057 Uiso 1 1 calc GR H28C H -0.0239 0.5934 0.1939 0.057 Uiso 1 1 calc GR O5A O 0.58869(13) 0.9623(4) 0.61619(10) 0.0380(5) Uani 1 1 d . C1A C 0.19352(16) 0.6282(5) 0.30239(12) 0.0296(6) Uani 1 1 d . H1AA H 0.2365 0.7105 0.3038 0.036 Uiso 1 1 calc R H1AB H 0.2089 0.5233 0.3245 0.036 Uiso 1 1 calc R O9 O 0.68779(18) 0.9001(5) 0.54527(12) 0.0510(7) Uani 1 1 d . C30A C 0.11454(17) 0.9059(5) 0.29577(12) 0.0313(7) Uani 1 1 d . H30A H 0.1265 0.8943 0.2604 0.047 Uiso 1 1 calc GR H30B H 0.1456 0.9996 0.3138 0.047 Uiso 1 1 calc GR H30C H 0.0621 0.9383 0.2950 0.047 Uiso 1 1 calc GR O4A O 0.44441(13) 0.8175(3) 0.62479(10) 0.0383(5) Uani 1 1 d . H4A H 0.412(3) 0.737(6) 0.6066(13) 0.057 Uiso 1 1 calc GR C10A C 0.12934(16) 0.7254(4) 0.32433(12) 0.0278(6) Uani 1 1 d . O1 O 0.61076(16) 0.6480(4) 0.67028(10) 0.0409(6) Uani 1 1 d . C9A C 0.15123(15) 0.7490(4) 0.38374(11) 0.0260(6) Uani 1 1 d . H9A H 0.1649 0.6257 0.3968 0.031 Uiso 1 1 calc R O2 O 0.82531(11) 0.1420(3) 0.96142(9) 0.0328(5) Uani 1 1 d . C6A C -0.00239(17) 0.6700(6) 0.34349(13) 0.0370(8) Uani 1 1 d . H6AA H -0.0169 0.7883 0.3281 0.044 Uiso 1 1 calc R H6AB H -0.0458 0.5889 0.3372 0.044 Uiso 1 1 calc R O3 O 0.79575(11) -0.1256(3) 1.02866(8) 0.0270(4) Uani 1 1 d . C7A C 0.01978(17) 0.6913(5) 0.40138(13) 0.0357(8) Uani 1 1 d . H7AA H 0.0299 0.5710 0.4168 0.043 Uiso 1 1 calc R H7AB H -0.0225 0.7436 0.4167 0.043 Uiso 1 1 calc R O7 O 0.91470(11) -0.0760(3) 1.06385(8) 0.0279(4) Uani 1 1 d . C8A C 0.08869(16) 0.8109(5) 0.41547(12) 0.0281(6) Uani 1 1 d . O4 O 0.82290(13) -0.4956(4) 1.02499(10) 0.0379(5) Uani 1 1 d . C19A C 0.06402(19) 1.0057(5) 0.40422(13) 0.0374(8) Uani 1 1 d . H19A H 0.0359 1.0130 0.3697 0.056 Uiso 1 1 calc GR H19B H 0.1078 1.0833 0.4059 0.056 Uiso 1 1 calc GR H19C H 0.0326 1.0452 0.4299 0.056 Uiso 1 1 calc GR O5 O 0.97147(14) -0.6015(3) 1.04065(10) 0.0374(5) Uani 1 1 d . H5 H 0.985(3) -0.674(6) 1.0613(15) 0.056 Uiso 1 1 calc GR C11A C 0.22176(16) 0.8625(5) 0.39847(12) 0.0302(7) Uani 1 1 d . H11A H 0.2611 0.8198 0.3785 0.036 Uiso 1 1 calc R H11B H 0.2108 0.9891 0.3887 0.036 Uiso 1 1 calc R O6 O 1.07122(12) -0.3715(3) 1.10770(9) 0.0304(5) Uani 1 1 d . C12A C 0.25046(15) 0.8540(5) 0.45559(12) 0.0276(6) Uani 1 1 d . H12A H 0.2673 0.7289 0.4647 0.033 Uiso 1 1 calc R O8 O 1.00006(16) 0.1649(4) 1.12411(11) 0.0470(7) Uani 1 1 d . C13A C 0.19012(15) 0.9071(4) 0.48825(11) 0.0255(6) Uani 1 1 d . H13A H 0.1756 1.0339 0.4793 0.031 Uiso 1 1 calc R C14A C 0.11988(16) 0.7872(5) 0.47376(12) 0.0284(7) Uani 1 1 d . C18A C 0.13708(17) 0.5894(5) 0.48793(13) 0.0316(7) Uani 1 1 d . H18A H 0.0923 0.5168 0.4790 0.047 Uiso 1 1 calc GR H18B H 0.1534 0.5798 0.5251 0.047 Uiso 1 1 calc GR H18C H 0.1765 0.5457 0.4687 0.047 Uiso 1 1 calc GR C16A C 0.12388(16) 0.8823(5) 0.56329(12) 0.0320(7) Uani 1 1 d . H16A H 0.1200 0.7796 0.5869 0.038 Uiso 1 1 calc R H16B H 0.1118 0.9938 0.5811 0.038 Uiso 1 1 calc R C15A C 0.07035(16) 0.8573(5) 0.51310(12) 0.0322(7) Uani 1 1 d . H15A H 0.0310 0.7694 0.5181 0.039 Uiso 1 1 calc R H15B H 0.0468 0.9727 0.5015 0.039 Uiso 1 1 calc R C17A C 0.20372(16) 0.8934(4) 0.54749(11) 0.0263(6) Uani 1 1 d . H17A H 0.2278 0.7745 0.5559 0.032 Uiso 1 1 calc R C24A C 0.20268(19) 1.4304(5) 0.63682(16) 0.0406(8) Uani 1 1 d . H24A H 0.1513 1.4170 0.6250 0.049 Uiso 1 1 calc R C23A C 0.25523(17) 1.3826(5) 0.59932(14) 0.0349(7) Uani 1 1 d . H23A H 0.3036 1.3496 0.6190 0.042 Uiso 1 1 calc R H23B H 0.2633 1.4903 0.5785 0.042 Uiso 1 1 calc R C22A C 0.22959(18) 1.2282(5) 0.56247(13) 0.0314(7) Uani 1 1 d . H22A H 0.2488 1.2517 0.5293 0.038 Uiso 1 1 calc R H22B H 0.1747 1.2331 0.5556 0.038 Uiso 1 1 calc R C20A C 0.25149(16) 1.0358(4) 0.57905(11) 0.0266(6) Uani 1 1 d . C25A C 0.2198(2) 1.4895(5) 0.68467(15) 0.0429(8) Uani 1 1 d . C26A C 0.1612(3) 1.5433(8) 0.7172(2) 0.0652(13) Uani 1 1 d . H26A H 0.1671 1.6705 0.7264 0.098 Uiso 1 1 calc GR H26B H 0.1660 1.4706 0.7487 0.098 Uiso 1 1 calc GR H26C H 0.1120 1.5240 0.6977 0.098 Uiso 1 1 calc GR C27A C 0.2973(2) 1.5127(8) 0.71044(18) 0.0608(12) Uani 1 1 d . H27A H 0.3314 1.4452 0.6915 0.091 Uiso 1 1 calc GR H27B H 0.3010 1.4679 0.7459 0.091 Uiso 1 1 calc GR H27C H 0.3106 1.6403 0.7109 0.091 Uiso 1 1 calc GR C32A C 0.45463(17) 0.9661(4) 0.59336(12) 0.0281(6) Uani 1 1 d . H32A H 0.4610 0.9230 0.5579 0.034 Uiso 1 1 calc R C33A C 0.52448(16) 1.0686(5) 0.61590(12) 0.0285(6) Uani 1 1 d . H33A H 0.5193 1.1056 0.6521 0.034 Uiso 1 1 calc R C34A C 0.53260(16) 1.2348(4) 0.58364(11) 0.0266(6) Uani 1 1 d . H34A H 0.5430 1.1967 0.5486 0.032 Uiso 1 1 calc R C35A C 0.46096(16) 1.3448(4) 0.57789(12) 0.0277(6) Uani 1 1 d . H35A H 0.4524 1.3929 0.6124 0.033 Uiso 1 1 calc R C36A C 0.46358(18) 1.4982(5) 0.54060(14) 0.0351(7) Uani 1 1 d . H36A H 0.5059 1.5773 0.5530 0.042 Uiso 1 1 calc R H36B H 0.4722 1.4499 0.5066 0.042 Uiso 1 1 calc R C21A C 0.24969(17) 1.0018(5) 0.63647(12) 0.0324(7) Uani 1 1 d . H21A H 0.2000 1.0284 0.6453 0.049 Uiso 1 1 calc GR H21B H 0.2861 1.0793 0.6566 0.049 Uiso 1 1 calc GR H21C H 0.2618 0.8757 0.6444 0.049 Uiso 1 1 calc GR C31A C 0.38822(16) 1.0896(4) 0.59002(11) 0.0262(6) Uani 1 1 d . H31A H 0.3800 1.1323 0.6251 0.031 Uiso 1 1 calc R C27 C 0.6499(4) 0.4636(11) 1.1882(3) 0.099(2) Uani 1 1 d . H27D H 0.6316 0.5845 1.1788 0.149 Uiso 1 1 calc GR H27E H 0.6403 0.4358 1.2234 0.149 Uiso 1 1 calc GR H27F H 0.6243 0.3760 1.1642 0.149 Uiso 1 1 calc GR C26 C 0.7768(3) 0.5869(8) 1.21804(19) 0.0665(13) Uani 1 1 d . H26D H 0.8285 0.5803 1.2111 0.100 Uiso 1 1 calc GR H26E H 0.7743 0.5600 1.2545 0.100 Uiso 1 1 calc GR H26F H 0.7575 0.7079 1.2101 0.100 Uiso 1 1 calc GR C25 C 0.7318(3) 0.4551(7) 1.18546(16) 0.0597(12) Uani 1 1 d . C24 C 0.7603(3) 0.3520(7) 1.15392(19) 0.0606(11) Uani 1 1 d . H24 H 0.8126 0.3583 1.1541 0.073 Uiso 1 1 calc R C23 C 0.7187(3) 0.2210(7) 1.11635(19) 0.0579(11) Uani 1 1 d . H23C H 0.6881 0.1408 1.1353 0.069 Uiso 1 1 calc R H23D H 0.6848 0.2885 1.0905 0.069 Uiso 1 1 calc R C22 C 0.77009(19) 0.1105(5) 1.08926(13) 0.0348(7) Uani 1 1 d . H22C H 0.8081 0.0591 1.1157 0.042 Uiso 1 1 calc R H22D H 0.7962 0.1922 1.0677 0.042 Uiso 1 1 calc R C20 C 0.73710(16) -0.0439(4) 1.05477(12) 0.0274(6) Uani 1 1 d . C21 C 0.70314(19) -0.1907(5) 1.08514(14) 0.0360(7) Uani 1 1 d . H21D H 0.6872 -0.2909 1.0621 0.054 Uiso 1 1 calc GR H21E H 0.6602 -0.1423 1.0998 0.054 Uiso 1 1 calc GR H21F H 0.7402 -0.2332 1.1131 0.054 Uiso 1 1 calc GR C17 C 0.67981(15) 0.0101(4) 1.00892(12) 0.0262(6) Uani 1 1 d . H17 H 0.6735 -0.0969 0.9856 0.031 Uiso 1 1 calc R C16 C 0.60137(16) 0.0520(5) 1.02435(13) 0.0322(7) Uani 1 1 d . H16C H 0.5683 -0.0533 1.0175 0.039 Uiso 1 1 calc R H16D H 0.6051 0.0817 1.0615 0.039 Uiso 1 1 calc R C15 C 0.57046(17) 0.2122(5) 0.99175(13) 0.0338(7) Uani 1 1 d . H15C H 0.5773 0.3251 1.0118 0.041 Uiso 1 1 calc R H15D H 0.5169 0.1958 0.9798 0.041 Uiso 1 1 calc R C14 C 0.61580(15) 0.2153(4) 0.94579(12) 0.0264(6) Uani 1 1 d . C13 C 0.69432(15) 0.1715(4) 0.97436(11) 0.0240(6) Uani 1 1 d . H13 H 0.7101 0.2751 0.9975 0.029 Uiso 1 1 calc R C12 C 0.75060(15) 0.1528(4) 0.93618(12) 0.0259(6) Uani 1 1 d . H12 H 0.7389 0.0435 0.9144 0.031 Uiso 1 1 calc R C11 C 0.74945(16) 0.3185(4) 0.90148(12) 0.0284(6) Uani 1 1 d . H11C H 0.7825 0.2969 0.8748 0.034 Uiso 1 1 calc R H11D H 0.7697 0.4220 0.9226 0.034 Uiso 1 1 calc R C9 C 0.67189(15) 0.3675(4) 0.87474(11) 0.0254(6) Uani 1 1 d . H9 H 0.6537 0.2568 0.8555 0.030 Uiso 1 1 calc R C19 C 0.6415(2) 0.5507(5) 0.95318(12) 0.0343(7) Uani 1 1 d . H19D H 0.6356 0.6650 0.9346 0.051 Uiso 1 1 calc GR H19E H 0.6937 0.5347 0.9674 0.051 Uiso 1 1 calc GR H19F H 0.6106 0.5509 0.9813 0.051 Uiso 1 1 calc GR C18 C 0.58510(17) 0.0586(5) 0.91071(13) 0.0330(7) Uani 1 1 d . H18D H 0.5343 0.0864 0.8954 0.050 Uiso 1 1 calc GR H18E H 0.5850 -0.0514 0.9312 0.050 Uiso 1 1 calc GR H18F H 0.6165 0.0415 0.8832 0.050 Uiso 1 1 calc GR C7 C 0.53971(17) 0.4420(5) 0.88884(13) 0.0341(7) Uani 1 1 d . H7A H 0.5173 0.3329 0.8717 0.041 Uiso 1 1 calc R H7B H 0.5081 0.4796 0.9152 0.041 Uiso 1 1 calc R C6 C 0.54014(18) 0.5908(5) 0.84879(13) 0.0340(7) Uani 1 1 d . H6B H 0.4889 0.6135 0.8321 0.041 Uiso 1 1 calc R H6C H 0.5595 0.7031 0.8658 0.041 Uiso 1 1 calc R C5 C 0.58893(16) 0.5347(4) 0.80828(12) 0.0285(6) Uani 1 1 d . H5B H 0.5732 0.4086 0.7995 0.034 Uiso 1 1 calc R C8 C 0.61738(16) 0.3957(4) 0.91584(11) 0.0263(6) Uani 1 1 d . C10 C 0.67163(16) 0.5166(4) 0.83241(12) 0.0271(6) Uani 1 1 d . C30 C 0.70805(19) 0.6929(5) 0.85306(13) 0.0355(7) Uani 1 1 d . H30D H 0.7255 0.7597 0.8246 0.053 Uiso 1 1 calc GR H30E H 0.7502 0.6661 0.8792 0.053 Uiso 1 1 calc GR H30F H 0.6717 0.7655 0.8685 0.053 Uiso 1 1 calc GR C1 C 0.71627(17) 0.4476(5) 0.79006(12) 0.0334(7) Uani 1 1 d . H1B H 0.7698 0.4512 0.8032 0.040 Uiso 1 1 calc R H1C H 0.7027 0.3209 0.7822 0.040 Uiso 1 1 calc R C2 C 0.70266(19) 0.5576(5) 0.74020(13) 0.0370(7) Uani 1 1 d . H2B H 0.7196 0.6826 0.7472 0.044 Uiso 1 1 calc R H2C H 0.7318 0.5062 0.7142 0.044 Uiso 1 1 calc R C3 C 0.62188(19) 0.5579(5) 0.71914(12) 0.0331(7) Uani 1 1 d . H3 H 0.6066 0.4300 0.7129 0.040 Uiso 1 1 calc R C4 C 0.57187(18) 0.6374(5) 0.75630(13) 0.0334(7) Uani 1 1 d . C29 C 0.5818(2) 0.8426(5) 0.76095(15) 0.0442(9) Uani 1 1 d . H29D H 0.5644 0.8990 0.7277 0.066 Uiso 1 1 calc GR H29E H 0.6344 0.8709 0.7707 0.066 Uiso 1 1 calc GR H29F H 0.5529 0.8885 0.7874 0.066 Uiso 1 1 calc GR C28 C 0.4911(2) 0.5993(7) 0.73398(15) 0.0497(10) Uani 1 1 d . H28D H 0.4828 0.6382 0.6979 0.075 Uiso 1 1 calc GR H28E H 0.4576 0.6650 0.7539 0.075 Uiso 1 1 calc GR H28F H 0.4812 0.4703 0.7359 0.075 Uiso 1 1 calc GR C31 C 0.85610(16) -0.2038(4) 1.05896(12) 0.0268(6) Uani 1 1 d . H31 H 0.8425 -0.2365 1.0937 0.032 Uiso 1 1 calc R C32 C 0.88137(16) -0.3683(4) 1.03193(12) 0.0283(6) Uani 1 1 d . H32 H 0.8955 -0.3331 0.9976 0.034 Uiso 1 1 calc R C33 C 0.94859(17) -0.4463(4) 1.06525(12) 0.0273(6) Uani 1 1 d . H33 H 0.9336 -0.4815 1.0994 0.033 Uiso 1 1 calc R C34 C 1.00903(16) -0.3059(4) 1.07396(11) 0.0264(6) Uani 1 1 d . H34 H 1.0256 -0.2741 1.0400 0.032 Uiso 1 1 calc R C35 C 0.97803(16) -0.1383(4) 1.09714(11) 0.0269(6) Uani 1 1 d . H35 H 0.9628 -0.1689 1.1316 0.032 Uiso 1 1 calc R C36 C 1.03284(19) 0.0137(5) 1.10343(15) 0.0378(8) Uani 1 1 d . H36C H 1.0775 -0.0232 1.1268 0.045 Uiso 1 1 calc R H36D H 1.0483 0.0447 1.0695 0.045 Uiso 1 1 calc R H6 H 1.104(2) -0.383(5) 1.0906(15) 0.027(9) Uiso 1 1 d . H4 H 0.841(2) -0.597(7) 1.0174(17) 0.047(12) Uiso 1 1 d . H2 H 0.827(3) 0.052(8) 0.982(2) 0.057(14) Uiso 1 1 d . H1 H 0.601(3) 0.569(8) 0.650(2) 0.057(15) Uiso 1 1 d . H9B H 0.687(4) 0.773(12) 0.547(3) 0.11(3) Uiso 1 1 d . H9C H 0.659(4) 0.912(10) 0.562(3) 0.09(2) Uiso 1 1 d . H5AA H 0.589(3) 0.869(10) 0.637(2) 0.081(19) Uiso 1 1 d . H8 H 1.035(3) 0.219(7) 1.1448(19) 0.050(12) Uiso 1 1 d . H1A H 0.083(3) 0.466(10) 0.170(3) 0.083(19) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.0511(14) 0.0335(13) 0.0322(12) -0.0035(11) -0.0031(10) -0.0059(12) C2A 0.0324(16) 0.0365(18) 0.0324(17) -0.0032(14) 0.0046(12) -0.0014(15) O2A 0.0231(10) 0.0458(14) 0.0285(11) -0.0019(10) 0.0043(8) -0.0067(10) C3A 0.0413(17) 0.0304(17) 0.0286(16) 0.0020(13) -0.0023(13) -0.0039(14) O3A 0.0233(9) 0.0283(11) 0.0293(10) -0.0018(9) 0.0022(8) -0.0006(9) C4A 0.0322(16) 0.0381(18) 0.0321(16) 0.0044(14) -0.0023(12) -0.0087(15) O7A 0.0258(10) 0.0269(11) 0.0296(11) 0.0047(9) -0.0009(8) -0.0004(9) C29A 0.0457(19) 0.045(2) 0.0408(19) 0.0026(17) -0.0029(15) -0.0188(18) O6A 0.0283(10) 0.0388(13) 0.0322(11) -0.0039(10) 0.0026(9) -0.0057(10) C5A 0.0260(14) 0.0365(18) 0.0263(15) 0.0049(13) -0.0007(11) -0.0032(13) O8A 0.0379(12) 0.0292(13) 0.0509(15) 0.0060(11) 0.0023(11) 0.0040(10) C28A 0.0360(16) 0.046(2) 0.0304(16) 0.0046(15) -0.0041(13) -0.0020(16) O5A 0.0281(11) 0.0391(14) 0.0474(14) 0.0105(12) 0.0076(10) 0.0100(10) C1A 0.0258(14) 0.0328(17) 0.0301(16) -0.0032(13) 0.0024(11) -0.0025(13) O9 0.0531(16) 0.0521(19) 0.0510(16) -0.0060(14) 0.0185(13) -0.0041(14) C30A 0.0313(14) 0.0332(18) 0.0295(15) 0.0036(13) 0.0041(12) -0.0030(13) O4A 0.0365(12) 0.0319(12) 0.0452(14) 0.0120(11) -0.0004(10) -0.0003(10) C10A 0.0239(14) 0.0304(16) 0.0286(15) 0.0030(13) 0.0011(11) -0.0001(13) O1 0.0572(15) 0.0385(14) 0.0264(12) 0.0025(11) 0.0029(10) 0.0115(12) C9A 0.0196(13) 0.0306(16) 0.0274(15) 0.0009(12) 0.0021(11) -0.0004(12) O2 0.0210(10) 0.0404(13) 0.0368(12) 0.0137(11) 0.0035(8) 0.0050(10) C6A 0.0246(14) 0.052(2) 0.0341(17) 0.0058(16) 0.0014(12) -0.0051(15) O3 0.0255(10) 0.0290(11) 0.0261(10) 0.0004(9) 0.0025(8) 0.0043(9) C7A 0.0228(14) 0.054(2) 0.0309(16) 0.0025(15) 0.0041(12) -0.0058(15) O7 0.0288(10) 0.0238(11) 0.0299(10) 0.0021(8) -0.0012(8) -0.0008(9) C8A 0.0213(13) 0.0365(17) 0.0265(15) 0.0016(13) 0.0032(11) -0.0004(13) O4 0.0316(12) 0.0278(13) 0.0516(15) -0.0074(11) -0.0048(10) -0.0016(10) C19A 0.0351(16) 0.045(2) 0.0316(16) 0.0033(15) 0.0025(13) 0.0127(15) O5 0.0431(13) 0.0298(12) 0.0376(12) -0.0063(10) -0.0015(10) 0.0090(11) C11A 0.0243(13) 0.0382(18) 0.0285(15) -0.0030(13) 0.0046(11) -0.0055(13) O6 0.0239(10) 0.0366(13) 0.0306(11) 0.0026(10) 0.0035(9) 0.0043(9) C12A 0.0186(13) 0.0334(17) 0.0309(15) -0.0001(13) 0.0033(11) -0.0021(12) O8 0.0504(15) 0.0290(13) 0.0553(16) -0.0084(12) -0.0182(13) 0.0008(12) C13A 0.0205(12) 0.0263(15) 0.0293(15) -0.0003(12) 0.0021(11) 0.0001(12) C14A 0.0218(13) 0.0343(18) 0.0296(16) -0.0001(13) 0.0054(11) -0.0028(13) C18A 0.0286(15) 0.0340(18) 0.0316(16) 0.0033(13) 0.0010(12) -0.0037(13) C16A 0.0273(14) 0.0402(18) 0.0292(15) 0.0028(14) 0.0068(12) -0.0010(14) C15A 0.0237(14) 0.0439(19) 0.0300(15) 0.0016(14) 0.0065(12) 0.0003(14) C17A 0.0237(13) 0.0258(15) 0.0299(15) 0.0037(12) 0.0060(11) 0.0016(12) C24A 0.0299(16) 0.0342(19) 0.057(2) -0.0092(16) 0.0042(15) 0.0032(14) C23A 0.0300(15) 0.0285(16) 0.0459(19) -0.0014(15) 0.0031(13) 0.0032(14) C22A 0.0310(15) 0.0283(16) 0.0351(16) 0.0028(13) 0.0045(12) 0.0035(13) C20A 0.0238(13) 0.0291(16) 0.0271(15) 0.0003(12) 0.0045(11) 0.0011(12) C25A 0.0418(19) 0.035(2) 0.052(2) -0.0062(17) 0.0078(16) 0.0030(16) C26A 0.062(3) 0.063(3) 0.074(3) -0.022(3) 0.022(2) 0.005(2) C27A 0.053(2) 0.078(3) 0.050(2) -0.011(2) -0.0005(18) -0.002(2) C32A 0.0303(15) 0.0265(16) 0.0273(14) 0.0005(12) 0.0027(11) 0.0010(13) C33A 0.0249(14) 0.0324(17) 0.0277(15) 0.0012(13) 0.0020(11) 0.0068(13) C34A 0.0249(14) 0.0296(16) 0.0251(14) -0.0023(12) 0.0032(11) -0.0004(13) C35A 0.0261(14) 0.0281(16) 0.0289(15) -0.0014(12) 0.0034(11) -0.0007(12) C36A 0.0314(16) 0.0315(17) 0.0429(18) 0.0058(15) 0.0072(13) 0.0010(14) C21A 0.0309(15) 0.0363(18) 0.0301(16) 0.0023(14) 0.0042(12) -0.0023(14) C31A 0.0264(14) 0.0271(16) 0.0249(14) 0.0035(12) 0.0026(11) -0.0010(12) C27 0.090(4) 0.096(5) 0.121(6) -0.038(4) 0.048(4) -0.016(4) C26 0.085(3) 0.065(3) 0.048(2) -0.009(2) 0.001(2) 0.003(3) C25 0.083(3) 0.062(3) 0.037(2) -0.007(2) 0.016(2) -0.014(3) C24 0.065(3) 0.055(3) 0.062(3) -0.009(2) 0.008(2) -0.003(2) C23 0.052(2) 0.058(3) 0.064(3) -0.017(2) 0.011(2) 0.000(2) C22 0.0382(16) 0.0387(19) 0.0281(16) -0.0002(14) 0.0066(12) -0.0034(15) C20 0.0253(13) 0.0277(16) 0.0304(15) 0.0008(12) 0.0077(11) 0.0020(12) C21 0.0366(16) 0.0338(17) 0.0383(17) 0.0086(15) 0.0077(14) -0.0003(15) C17 0.0233(13) 0.0261(15) 0.0296(15) 0.0004(12) 0.0045(11) -0.0033(12) C16 0.0226(14) 0.0378(18) 0.0374(17) 0.0037(14) 0.0088(12) 0.0010(13) C15 0.0246(14) 0.0392(19) 0.0395(18) 0.0056(15) 0.0114(13) 0.0050(14) C14 0.0201(13) 0.0266(15) 0.0325(16) -0.0016(13) 0.0032(11) 0.0012(12) C13 0.0211(13) 0.0223(14) 0.0281(14) -0.0002(12) 0.0013(11) 0.0001(11) C12 0.0185(13) 0.0298(16) 0.0294(15) 0.0007(13) 0.0034(11) 0.0008(12) C11 0.0245(14) 0.0296(16) 0.0317(15) 0.0033(13) 0.0053(12) 0.0014(12) C9 0.0231(13) 0.0257(15) 0.0275(14) -0.0014(12) 0.0034(11) 0.0036(12) C19 0.0474(18) 0.0277(17) 0.0285(16) -0.0015(13) 0.0080(13) 0.0068(14) C18 0.0272(14) 0.0306(17) 0.0396(17) -0.0019(14) -0.0016(12) -0.0024(13) C7 0.0259(14) 0.0436(19) 0.0340(16) 0.0049(14) 0.0083(12) 0.0091(14) C6 0.0298(15) 0.0392(19) 0.0331(16) 0.0041(14) 0.0045(12) 0.0139(14) C5 0.0279(14) 0.0294(16) 0.0278(15) -0.0010(13) 0.0018(11) 0.0045(13) C8 0.0246(13) 0.0263(15) 0.0281(14) -0.0027(12) 0.0036(11) 0.0044(12) C10 0.0254(14) 0.0275(16) 0.0283(15) 0.0018(12) 0.0028(11) 0.0046(12) C30 0.0379(17) 0.0326(18) 0.0347(17) 0.0047(14) -0.0003(13) -0.0027(14) C1 0.0314(15) 0.0379(18) 0.0318(16) 0.0051(14) 0.0076(12) 0.0116(14) C2 0.0385(17) 0.0427(19) 0.0314(16) 0.0064(15) 0.0111(13) 0.0103(16) C3 0.0424(17) 0.0300(16) 0.0263(15) 0.0025(13) 0.0022(13) 0.0073(14) C4 0.0337(16) 0.0352(18) 0.0311(16) 0.0051(14) 0.0031(13) 0.0098(14) C29 0.058(2) 0.036(2) 0.0388(19) 0.0067(16) 0.0095(16) 0.0203(18) C28 0.0374(18) 0.074(3) 0.0355(19) 0.0106(19) -0.0044(14) 0.0103(19) C31 0.0269(14) 0.0276(16) 0.0258(14) 0.0040(12) 0.0024(11) -0.0003(12) C32 0.0279(14) 0.0293(16) 0.0270(15) -0.0012(13) 0.0003(11) -0.0022(13) C33 0.0307(14) 0.0256(15) 0.0257(14) -0.0001(12) 0.0041(11) 0.0057(13) C34 0.0260(14) 0.0295(16) 0.0233(14) 0.0025(12) 0.0022(11) 0.0004(12) C35 0.0274(14) 0.0267(15) 0.0254(14) 0.0027(12) -0.0010(11) 0.0000(13) C36 0.0339(16) 0.0294(17) 0.048(2) 0.0042(15) -0.0027(14) -0.0027(14) 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 C3A O1A H1A 109(5) H2AA C2A H2AB 107.9 C3A C2A H2AA 109.3 C3A C2A H2AB 109.3 C3A C2A C1A 111.7(3) C1A C2A H2AA 109.3 C1A C2A H2AB 109.3 C12A O2A H2A 109.5 O1A C3A C2A 109.8(3) O1A C3A H3A 106.6 O1A C3A C4A 112.5(3) C2A C3A H3A 106.6 C2A C3A C4A 114.2(3) C4A C3A H3A 106.6 C31A O3A C20A 121.0(2) C3A C4A C5A 108.4(2) C29A C4A C3A 107.3(3) C29A C4A C5A 108.8(3) C28A C4A C3A 110.7(3) C28A C4A C29A 108.3(3) C28A C4A C5A 113.2(3) C31A O7A C35A 112.1(2) C4A C29A H29A 109.5 C4A C29A H29B 109.5 C4A C29A H29C 109.5 H29A C29A H29B 109.5 H29A C29A H29C 109.5 H29B C29A H29C 109.5 C34A O6A H6A 109.5 C4A C5A H5A 104.7 C4A C5A C10A 117.2(3) C10A C5A H5A 104.7 C6A C5A C4A 113.9(3) C6A C5A H5A 104.7 C6A C5A C10A 110.2(3) C36A O8A H8A 109.5 C4A C28A H28A 109.5 C4A C28A H28B 109.5 C4A C28A H28C 109.5 H28A C28A H28B 109.5 H28A C28A H28C 109.5 H28B C28A H28C 109.5 C33A O5A H5AA 113(4) C2A C1A H1AA 108.9 C2A C1A H1AB 108.9 C2A C1A C10A 113.2(3) H1AA C1A H1AB 107.8 C10A C1A H1AA 108.9 C10A C1A H1AB 108.9 H9B O9 H9C 94(7) H30A C30A H30B 109.5 H30A C30A H30C 109.5 H30B C30A H30C 109.5 C10A C30A H30A 109.5 C10A C30A H30B 109.5 C10A C30A H30C 109.5 C32A O4A H4A 109.5 C1A C10A C5A 106.3(3) C1A C10A C30A 108.8(3) C1A C10A C9A 108.2(2) C30A C10A C5A 114.2(2) C30A C10A C9A 112.9(3) C9A C10A C5A 106.1(2) C3 O1 H1 104(4) C10A C9A H9A 104.9 C8A C9A C10A 116.8(2) C8A C9A H9A 104.9 C11A C9A C10A 114.1(2) C11A C9A H9A 104.9 C11A C9A C8A 110.1(3) C12 O2 H2 106(3) C5A C6A H6AA 109.5 C5A C6A H6AB 109.5 H6AA C6A H6AB 108.1 C7A C6A C5A 110.8(3) C7A C6A H6AA 109.5 C7A C6A H6AB 109.5 C31 O3 C20 118.3(2) C6A C7A H7AA 108.8 C6A C7A H7AB 108.8 C6A C7A C8A 113.6(3) H7AA C7A H7AB 107.7 C8A C7A H7AA 108.8 C8A C7A H7AB 108.8 C31 O7 C35 111.9(2) C9A C8A C14A 106.6(2) C7A C8A C9A 109.0(3) C7A C8A C14A 110.4(3) C19A C8A C9A 113.1(3) C19A C8A C7A 107.0(3) C19A C8A C14A 110.7(3) C32 O4 H4 108(3) C8A C19A H19A 109.5 C8A C19A H19B 109.5 C8A C19A H19C 109.5 H19A C19A H19B 109.5 H19A C19A H19C 109.5 H19B C19A H19C 109.5 C33 O5 H5 109.5 C9A C11A H11A 109.0 C9A C11A H11B 109.0 H11A C11A H11B 107.8 C12A C11A C9A 113.1(3) C12A C11A H11A 109.0 C12A C11A H11B 109.0 C34 O6 H6 106(3) O2A C12A C11A 105.4(2) O2A C12A H12A 109.2 O2A C12A C13A 112.9(3) C11A C12A H12A 109.2 C11A C12A C13A 111.0(2) C13A C12A H12A 109.2 C36 O8 H8 107(3) C12A C13A H13A 107.5 C12A C13A C14A 109.8(2) C12A C13A C17A 120.7(2) C14A C13A H13A 107.5 C17A C13A H13A 107.5 C17A C13A C14A 103.1(2) C13A C14A C8A 110.7(2) C18A C14A C8A 112.3(3) C18A C14A C13A 110.7(2) C15A C14A C8A 116.2(3) C15A C14A C13A 99.9(2) C15A C14A C18A 106.3(3) C14A C18A H18A 109.5 C14A C18A H18B 109.5 C14A C18A H18C 109.5 H18A C18A H18B 109.5 H18A C18A H18C 109.5 H18B C18A H18C 109.5 H16A C16A H16B 108.6 C15A C16A H16A 110.4 C15A C16A H16B 110.4 C15A C16A C17A 106.8(2) C17A C16A H16A 110.4 C17A C16A H16B 110.4 C14A C15A C16A 104.5(2) C14A C15A H15A 110.9 C14A C15A H15B 110.9 C16A C15A H15A 110.9 C16A C15A H15B 110.9 H15A C15A H15B 108.9 C13A C17A C16A 103.5(2) C13A C17A H17A 106.9 C13A C17A C20A 120.0(3) C16A C17A H17A 106.9 C20A C17A C16A 112.0(2) C20A C17A H17A 106.9 C23A C24A H24A 116.4 C25A C24A H24A 116.4 C25A C24A C23A 127.2(3) C24A C23A H23A 108.5 C24A C23A H23B 108.5 C24A C23A C22A 115.0(3) H23A C23A H23B 107.5 C22A C23A H23A 108.5 C22A C23A H23B 108.5 C23A C22A H22A 107.7 C23A C22A H22B 107.7 C23A C22A C20A 118.4(3) H22A C22A H22B 107.1 C20A C22A H22A 107.7 C20A C22A H22B 107.7 O3A C20A C17A 102.4(2) O3A C20A C22A 110.6(2) O3A C20A C21A 108.1(2) C22A C20A C17A 112.6(2) C21A C20A C17A 109.3(3) C21A C20A C22A 113.3(3) C24A C25A C26A 121.7(4) C24A C25A C27A 124.0(4) C27A C25A C26A 114.3(4) C25A C26A H26A 109.5 C25A C26A H26B 109.5 C25A C26A H26C 109.5 H26A C26A H26B 109.5 H26A C26A H26C 109.5 H26B C26A H26C 109.5 C25A C27A H27A 109.5 C25A C27A H27B 109.5 C25A C27A H27C 109.5 H27A C27A H27B 109.5 H27A C27A H27C 109.5 H27B C27A H27C 109.5 O4A C32A H32A 109.1 O4A C32A C33A 109.4(3) O4A C32A C31A 110.5(2) C33A C32A H32A 109.1 C31A C32A H32A 109.1 C31A C32A C33A 109.5(3) O5A C33A C32A 111.5(3) O5A C33A H33A 109.1 O5A C33A C34A 108.9(2) C32A C33A H33A 109.1 C34A C33A C32A 109.1(2) C34A C33A H33A 109.1 O6A C34A C33A 111.0(2) O6A C34A H34A 108.7 O6A C34A C35A 109.1(3) C33A C34A H34A 108.7 C33A C34A C35A 110.5(2) C35A C34A H34A 108.7 O7A C35A C34A 110.7(3) O7A C35A H35A 109.4 O7A C35A C36A 105.9(2) C34A C35A H35A 109.4 C36A C35A C34A 111.9(3) C36A C35A H35A 109.4 O8A C36A C35A 112.6(3) O8A C36A H36A 109.1 O8A C36A H36B 109.1 C35A C36A H36A 109.1 C35A C36A H36B 109.1 H36A C36A H36B 107.8 C20A C21A H21A 109.5 C20A C21A H21B 109.5 C20A C21A H21C 109.5 H21A C21A H21B 109.5 H21A C21A H21C 109.5 H21B C21A H21C 109.5 O3A C31A O7A 107.6(2) O3A C31A C32A 107.7(2) O3A C31A H31A 110.6 O7A C31A C32A 109.6(2) O7A C31A H31A 110.6 C32A C31A H31A 110.6 H27D C27 H27E 109.5 H27D C27 H27F 109.5 H27E C27 H27F 109.5 C25 C27 H27D 109.5 C25 C27 H27E 109.5 C25 C27 H27F 109.5 H26D C26 H26E 109.5 H26D C26 H26F 109.5 H26E C26 H26F 109.5 C25 C26 H26D 109.5 C25 C26 H26E 109.5 C25 C26 H26F 109.5 C26 C25 C27 115.0(5) C24 C25 C27 122.7(5) C24 C25 C26 122.0(5) C25 C24 H24 116.8 C25 C24 C23 126.4(5) C23 C24 H24 116.8 C24 C23 H23C 109.2 C24 C23 H23D 109.2 H23C C23 H23D 107.9 C22 C23 C24 111.9(4) C22 C23 H23C 109.2 C22 C23 H23D 109.2 C23 C22 H22C 107.8 C23 C22 H22D 107.8 C23 C22 C20 118.1(3) H22C C22 H22D 107.1 C20 C22 H22C 107.8 C20 C22 H22D 107.8 O3 C20 C22 109.4(2) O3 C20 C21 108.0(3) O3 C20 C17 101.9(2) C22 C20 C17 115.9(3) C21 C20 C22 112.6(3) C21 C20 C17 108.3(3) C20 C21 H21D 109.5 C20 C21 H21E 109.5 C20 C21 H21F 109.5 H21D C21 H21E 109.5 H21D C21 H21F 109.5 H21E C21 H21F 109.5 C20 C17 H17 106.2 C20 C17 C16 113.6(2) C20 C17 C13 120.6(2) C16 C17 H17 106.2 C13 C17 H17 106.2 C13 C17 C16 102.9(2) C17 C16 H16C 110.3 C17 C16 H16D 110.3 H16C C16 H16D 108.5 C15 C16 C17 107.1(3) C15 C16 H16C 110.3 C15 C16 H16D 110.3 C16 C15 H15C 110.8 C16 C15 H15D 110.8 C16 C15 C14 104.5(2) H15C C15 H15D 108.9 C14 C15 H15C 110.8 C14 C15 H15D 110.8 C15 C14 C13 99.8(2) C15 C14 C18 105.2(3) C15 C14 C8 116.8(3) C18 C14 C13 111.5(3) C18 C14 C8 112.5(3) C8 C14 C13 110.3(2) C17 C13 C14 103.2(2) C17 C13 H13 107.6 C14 C13 H13 107.6 C12 C13 C17 119.3(3) C12 C13 C14 110.8(2) C12 C13 H13 107.6 O2 C12 C13 112.3(2) O2 C12 H12 109.6 O2 C12 C11 105.0(2) C13 C12 H12 109.6 C13 C12 C11 110.8(2) C11 C12 H12 109.6 C12 C11 H11C 108.8 C12 C11 H11D 108.8 C12 C11 C9 113.8(2) H11C C11 H11D 107.7 C9 C11 H11C 108.8 C9 C11 H11D 108.8 C11 C9 H9 105.0 C11 C9 C8 110.1(2) C11 C9 C10 114.2(2) C8 C9 H9 105.0 C8 C9 C10 116.4(2) C10 C9 H9 105.0 H19D C19 H19E 109.5 H19D C19 H19F 109.5 H19E C19 H19F 109.5 C8 C19 H19D 109.5 C8 C19 H19E 109.5 C8 C19 H19F 109.5 C14 C18 H18D 109.5 C14 C18 H18E 109.5 C14 C18 H18F 109.5 H18D C18 H18E 109.5 H18D C18 H18F 109.5 H18E C18 H18F 109.5 H7A C7 H7B 107.7 C6 C7 H7A 108.9 C6 C7 H7B 108.9 C6 C7 C8 113.2(3) C8 C7 H7A 108.9 C8 C7 H7B 108.9 C7 C6 H6B 109.8 C7 C6 H6C 109.8 H6B C6 H6C 108.3 C5 C6 C7 109.4(3) C5 C6 H6B 109.8 C5 C6 H6C 109.8 C6 C5 H5B 104.1 C6 C5 C10 111.0(2) C6 C5 C4 113.8(3) C10 C5 H5B 104.1 C4 C5 H5B 104.1 C4 C5 C10 118.1(3) C14 C8 C9 106.4(2) C19 C8 C14 110.6(2) C19 C8 C9 112.4(3) C7 C8 C14 110.5(3) C7 C8 C9 109.9(2) C7 C8 C19 107.1(3) C5 C10 C9 105.3(2) C30 C10 C9 113.3(2) C30 C10 C5 114.6(3) C30 C10 C1 107.2(3) C1 C10 C9 108.4(2) C1 C10 C5 107.8(2) C10 C30 H30D 109.5 C10 C30 H30E 109.5 C10 C30 H30F 109.5 H30D C30 H30E 109.5 H30D C30 H30F 109.5 H30E C30 H30F 109.5 C10 C1 H1B 109.0 C10 C1 H1C 109.0 H1B C1 H1C 107.8 C2 C1 C10 112.9(3) C2 C1 H1B 109.0 C2 C1 H1C 109.0 C1 C2 H2B 109.5 C1 C2 H2C 109.5 H2B C2 H2C 108.0 C3 C2 C1 110.9(3) C3 C2 H2B 109.5 C3 C2 H2C 109.5 O1 C3 C2 110.3(3) O1 C3 H3 107.3 O1 C3 C4 110.9(3) C2 C3 H3 107.3 C2 C3 C4 113.6(3) C4 C3 H3 107.3 C3 C4 C5 107.2(2) C3 C4 C29 111.1(3) C3 C4 C28 107.7(3) C29 C4 C5 114.2(3) C28 C4 C5 108.4(3) C28 C4 C29 108.0(3) C4 C29 H29D 109.5 C4 C29 H29E 109.5 C4 C29 H29F 109.5 H29D C29 H29E 109.5 H29D C29 H29F 109.5 H29E C29 H29F 109.5 C4 C28 H28D 109.5 C4 C28 H28E 109.5 C4 C28 H28F 109.5 H28D C28 H28E 109.5 H28D C28 H28F 109.5 H28E C28 H28F 109.5 O3 C31 O7 107.3(2) O3 C31 H31 110.5 O3 C31 C32 109.7(2) O7 C31 H31 110.5 O7 C31 C32 108.4(2) C32 C31 H31 110.5 O4 C32 C31 109.5(2) O4 C32 H32 109.5 O4 C32 C33 110.5(3) C31 C32 H32 109.5 C31 C32 C33 108.1(2) C33 C32 H32 109.5 O5 C33 C32 108.3(3) O5 C33 H33 108.7 O5 C33 C34 112.6(3) C32 C33 H33 108.7 C34 C33 C32 109.6(3) C34 C33 H33 108.7 O6 C34 C33 111.0(3) O6 C34 H34 109.0 O6 C34 C35 109.7(2) C33 C34 H34 109.0 C33 C34 C35 109.2(2) C35 C34 H34 109.0 O7 C35 C34 109.5(2) O7 C35 H35 109.2 O7 C35 C36 107.0(3) C34 C35 H35 109.2 C36 C35 C34 112.8(3) C36 C35 H35 109.2 O8 C36 C35 109.7(3) O8 C36 H36C 109.7 O8 C36 H36D 109.7 C35 C36 H36C 109.7 C35 C36 H36D 109.7 H36C C36 H36D 108.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1A C3A 1.436(4) O1A H1A 0.84(7) C2A H2AA 0.9900 C2A H2AB 0.9900 C2A C3A 1.519(5) C2A C1A 1.522(4) O2A H2A 0.87(5) O2A C12A 1.445(4) C3A H3A 1.0000 C3A C4A 1.532(5) O3A C20A 1.472(3) O3A C31A 1.396(4) C4A C29A 1.531(5) C4A C5A 1.563(5) C4A C28A 1.526(5) O7A C35A 1.427(4) O7A C31A 1.417(4) C29A H29A 0.9800 C29A H29B 0.9800 C29A H29C 0.9800 O6A H6A 0.90(5) O6A C34A 1.422(4) C5A H5A 1.0000 C5A C10A 1.564(4) C5A C6A 1.533(5) O8A H8A 0.93(5) O8A C36A 1.412(4) C28A H28A 0.9800 C28A H28B 0.9800 C28A H28C 0.9800 O5A C33A 1.409(4) O5A H5AA 0.87(7) C1A H1AA 0.9900 C1A H1AB 0.9900 C1A C10A 1.544(4) O9 H9B 0.95(9) O9 H9C 0.73(7) C30A H30A 0.9800 C30A H30B 0.9800 C30A H30C 0.9800 C30A C10A 1.544(5) O4A H4A 0.93(6) O4A C32A 1.404(4) C10A C9A 1.562(4) O1 C3 1.433(4) O1 H1 0.81(6) C9A H9A 1.0000 C9A C8A 1.559(4) C9A C11A 1.542(4) O2 C12 1.433(3) O2 H2 0.86(6) C6A H6AA 0.9900 C6A H6AB 0.9900 C6A C7A 1.523(5) O3 C20 1.468(4) O3 C31 1.395(4) C7A H7AA 0.9900 C7A H7AB 0.9900 C7A C8A 1.542(4) O7 C31 1.421(4) O7 C35 1.428(4) C8A C19A 1.536(5) C8A C14A 1.565(4) O4 C32 1.418(4) O4 H4 0.86(5) C19A H19A 0.9800 C19A H19B 0.9800 C19A H19C 0.9800 O5 H5 0.78(6) O5 C33 1.410(4) C11A H11A 0.9900 C11A H11B 0.9900 C11A C12A 1.518(4) O6 C34 1.427(4) O6 H6 0.79(4) C12A H12A 1.0000 C12A C13A 1.524(4) O8 C36 1.413(5) O8 H8 0.88(5) C13A H13A 1.0000 C13A C14A 1.564(4) C13A C17A 1.539(4) C14A C18A 1.542(5) C14A C15A 1.541(4) C18A H18A 0.9800 C18A H18B 0.9800 C18A H18C 0.9800 C16A H16A 0.9900 C16A H16B 0.9900 C16A C15A 1.541(4) C16A C17A 1.560(4) C15A H15A 0.9900 C15A H15B 0.9900 C17A H17A 1.0000 C17A C20A 1.541(4) C24A H24A 0.9500 C24A C23A 1.495(5) C24A C25A 1.324(6) C23A H23A 0.9900 C23A H23B 0.9900 C23A C22A 1.534(5) C22A H22A 0.9900 C22A H22B 0.9900 C22A C20A 1.535(5) C20A C21A 1.526(4) C25A C26A 1.498(6) C25A C27A 1.492(6) C26A H26A 0.9800 C26A H26B 0.9800 C26A H26C 0.9800 C27A H27A 0.9800 C27A H27B 0.9800 C27A H27C 0.9800 C32A H32A 1.0000 C32A C33A 1.532(4) C32A C31A 1.511(4) C33A H33A 1.0000 C33A C34A 1.516(5) C34A H34A 1.0000 C34A C35A 1.529(4) C35A H35A 1.0000 C35A C36A 1.506(5) C36A H36A 0.9900 C36A H36B 0.9900 C21A H21A 0.9800 C21A H21B 0.9800 C21A H21C 0.9800 C31A H31A 1.0000 C27 H27D 0.9800 C27 H27E 0.9800 C27 H27F 0.9800 C27 C25 1.500(8) C26 H26D 0.9800 C26 H26E 0.9800 C26 H26F 0.9800 C26 C25 1.476(7) C25 C24 1.282(7) C24 H24 0.9500 C24 C23 1.516(7) C23 H23C 0.9900 C23 H23D 0.9900 C23 C22 1.489(6) C22 H22C 0.9900 C22 H22D 0.9900 C22 C20 1.535(5) C20 C21 1.527(5) C20 C17 1.536(4) C21 H21D 0.9800 C21 H21E 0.9800 C21 H21F 0.9800 C17 H17 1.0000 C17 C16 1.561(4) C17 C13 1.546(4) C16 H16C 0.9900 C16 H16D 0.9900 C16 C15 1.530(5) C15 H15C 0.9900 C15 H15D 0.9900 C15 C14 1.540(4) C14 C13 1.557(4) C14 C18 1.543(5) C14 C8 1.557(4) C13 H13 1.0000 C13 C12 1.523(4) C12 H12 1.0000 C12 C11 1.530(4) C11 H11C 0.9900 C11 H11D 0.9900 C11 C9 1.534(4) C9 H9 1.0000 C9 C8 1.564(4) C9 C10 1.567(4) C19 H19D 0.9800 C19 H19E 0.9800 C19 H19F 0.9800 C19 C8 1.539(4) C18 H18D 0.9800 C18 H18E 0.9800 C18 H18F 0.9800 C7 H7A 0.9900 C7 H7B 0.9900 C7 C6 1.525(5) C7 C8 1.534(4) C6 H6B 0.9900 C6 H6C 0.9900 C6 C5 1.523(4) C5 H5B 1.0000 C5 C10 1.559(4) C5 C4 1.555(4) C10 C30 1.537(5) C10 C1 1.541(4) C30 H30D 0.9800 C30 H30E 0.9800 C30 H30F 0.9800 C1 H1B 0.9900 C1 H1C 0.9900 C1 C2 1.532(5) C2 H2B 0.9900 C2 H2C 0.9900 C2 C3 1.500(5) C3 H3 1.0000 C3 C4 1.530(4) C4 C29 1.542(5) C4 C28 1.535(5) C29 H29D 0.9800 C29 H29E 0.9800 C29 H29F 0.9800 C28 H28D 0.9800 C28 H28E 0.9800 C28 H28F 0.9800 C31 H31 1.0000 C31 C32 1.514(4) C32 H32 1.0000 C32 C33 1.522(4) C33 H33 1.0000 C33 C34 1.512(4) C34 H34 1.0000 C34 C35 1.526(4) C35 H35 1.0000 C35 C36 1.503(5) C36 H36C 0.9900 C36 H36D 0.9900 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 O1A C3A C4A C29A 67.2(4) O1A C3A C4A C5A -175.5(3) O1A C3A C4A C28A -50.8(4) C2A C3A C4A C29A -166.8(3) C2A C3A C4A C5A -49.5(4) C2A C3A C4A C28A 75.3(4) C2A C1A C10A C5A 55.0(3) C2A C1A C10A C30A -68.3(3) C2A C1A C10A C9A 168.7(3) O2A C12A C13A C14A 173.0(2) O2A C12A C13A C17A -67.3(4) C3A C2A C1A C10A -58.1(4) C3A C4A C5A C10A 51.1(4) C3A C4A C5A C6A -178.3(3) C4A C5A C10A C1A -53.5(4) C4A C5A C10A C30A 66.5(4) C4A C5A C10A C9A -168.5(3) C4A C5A C6A C7A 163.3(3) O7A C35A C36A O8A 59.0(3) C29A C4A C5A C10A 167.4(3) C29A C4A C5A C6A -61.9(4) O6A C34A C35A O7A -177.2(2) O6A C34A C35A C36A 64.9(3) C5A C10A C9A C8A -55.0(4) C5A C10A C9A C11A 174.8(3) C5A C6A C7A C8A 57.3(4) C28A C4A C5A C10A -72.1(4) C28A C4A C5A C6A 58.6(4) O5A C33A C34A O6A -64.3(3) O5A C33A C34A C35A 174.4(3) C1A C2A C3A O1A -177.8(3) C1A C2A C3A C4A 54.8(4) C1A C10A C9A C8A -168.7(3) C1A C10A C9A C11A 61.0(3) C30A C10A C9A C8A 70.8(3) C30A C10A C9A C11A -59.5(3) O4A C32A C33A O5A 63.1(3) O4A C32A C33A C34A -176.6(2) O4A C32A C31A O3A -62.3(3) O4A C32A C31A O7A -179.1(2) C10A C5A C6A C7A -62.7(4) C10A C9A C8A C7A 49.8(4) C10A C9A C8A C19A -69.1(4) C10A C9A C8A C14A 169.0(3) C10A C9A C11A C12A -168.9(3) O1 C3 C4 C5 -178.8(3) O1 C3 C4 C29 -53.3(4) O1 C3 C4 C28 64.8(4) C9A C8A C14A C13A 61.3(3) C9A C8A C14A C18A -63.0(3) C9A C8A C14A C15A 174.3(3) C9A C11A C12A O2A -177.5(3) C9A C11A C12A C13A -55.0(4) O2 C12 C11 C9 -173.9(2) C6A C5A C10A C1A 174.2(3) C6A C5A C10A C30A -65.9(3) C6A C5A C10A C9A 59.1(3) C6A C7A C8A C9A -48.7(4) C6A C7A C8A C19A 73.9(4) C6A C7A C8A C14A -165.5(3) O3 C20 C17 C16 163.7(3) O3 C20 C17 C13 -73.4(3) O3 C31 C32 O4 -61.2(3) O3 C31 C32 C33 178.3(2) C7A C8A C14A C13A 179.6(3) C7A C8A C14A C18A 55.3(3) C7A C8A C14A C15A -67.4(4) O7 C31 C32 O4 -178.0(2) O7 C31 C32 C33 61.5(3) O7 C35 C36 O8 58.5(3) C8A C9A C11A C12A 57.6(4) C8A C14A C15A C16A -159.6(3) O4 C32 C33 O5 59.1(3) O4 C32 C33 C34 -177.7(2) C19A C8A C14A C13A -62.1(3) C19A C8A C14A C18A 173.6(3) C19A C8A C14A C15A 50.9(4) O5 C33 C34 O6 -62.9(3) O5 C33 C34 C35 176.0(2) C11A C9A C8A C7A -178.1(3) C11A C9A C8A C19A 63.0(3) C11A C9A C8A C14A -58.9(3) C11A C12A C13A C14A 55.1(3) C11A C12A C13A C17A 174.7(3) O6 C34 C35 O7 -178.6(2) O6 C34 C35 C36 62.4(3) C12A C13A C14A C8A -60.1(3) C12A C13A C14A C18A 65.0(3) C12A C13A C14A C15A 176.9(3) C12A C13A C17A C16A -157.8(3) C12A C13A C17A C20A 76.5(4) C13A C14A C15A C16A -40.5(3) C13A C17A C20A O3A -71.2(3) C13A C17A C20A C22A 47.6(4) C13A C17A C20A C21A 174.4(3) C14A C13A C17A C16A -34.9(3) C14A C13A C17A C20A -160.5(3) C18A C14A C15A C16A 74.7(3) C16A C17A C20A O3A 167.3(2) C16A C17A C20A C22A -74.0(3) C16A C17A C20A C21A 52.8(3) C15A C16A C17A C13A 9.5(3) C15A C16A C17A C20A 140.1(3) C17A C13A C14A C8A 170.0(2) C17A C13A C14A C18A -64.9(3) C17A C13A C14A C15A 46.9(3) C17A C16A C15A C14A 19.8(4) C24A C23A C22A C20A -90.1(4) C23A C24A C25A C26A 176.2(4) C23A C24A C25A C27A -2.2(7) C23A C22A C20A O3A -83.7(3) C23A C22A C20A C17A 162.5(3) C23A C22A C20A C21A 37.8(4) C20A O3A C31A O7A -90.9(3) C20A O3A C31A C32A 151.0(2) C25A C24A C23A C22A 146.6(4) C32A C33A C34A O6A 173.8(2) C32A C33A C34A C35A 52.5(3) C33A C32A C31A O3A 177.1(2) C33A C32A C31A O7A 60.3(3) C33A C34A C35A O7A -54.9(3) C33A C34A C35A C36A -172.8(3) C34A C35A C36A O8A 179.7(3) C35A O7A C31A O3A 179.6(2) C35A O7A C31A C32A -63.6(3) C31A O3A C20A C17A -177.4(2) C31A O3A C20A C22A 62.5(3) C31A O3A C20A C21A -62.0(3) C31A O7A C35A C34A 60.7(3) C31A O7A C35A C36A -177.8(2) C31A C32A C33A O5A -175.6(2) C31A C32A C33A C34A -55.4(3) C27 C25 C24 C23 -1.9(9) C26 C25 C24 C23 -175.8(5) C25 C24 C23 C22 -174.5(5) C24 C23 C22 C20 172.8(4) C23 C22 C20 O3 175.5(3) C23 C22 C20 C21 -64.4(4) C23 C22 C20 C17 61.1(4) C22 C20 C17 C16 -77.7(3) C22 C20 C17 C13 45.2(4) C20 O3 C31 O7 -98.1(3) C20 O3 C31 C32 144.3(3) C20 C17 C16 C15 141.3(3) C20 C17 C13 C14 -162.6(3) C20 C17 C13 C12 73.9(4) C21 C20 C17 C16 50.0(4) C21 C20 C17 C13 172.9(3) C17 C16 C15 C14 20.1(3) C17 C13 C12 O2 -70.0(4) C17 C13 C12 C11 173.0(2) C16 C17 C13 C14 -34.7(3) C16 C17 C13 C12 -158.2(3) C16 C15 C14 C13 -40.9(3) C16 C15 C14 C18 74.8(3) C16 C15 C14 C8 -159.7(3) C15 C14 C13 C17 47.0(3) C15 C14 C13 C12 175.9(3) C15 C14 C8 C9 175.3(3) C15 C14 C8 C19 52.9(3) C15 C14 C8 C7 -65.4(3) C14 C13 C12 O2 170.4(3) C14 C13 C12 C11 53.4(3) C13 C17 C16 C15 9.2(3) C13 C14 C8 C9 62.3(3) C13 C14 C8 C19 -60.1(3) C13 C14 C8 C7 -178.4(2) C13 C12 C11 C9 -52.5(3) C12 C11 C9 C8 56.4(4) C12 C11 C9 C10 -170.5(3) C11 C9 C8 C14 -59.5(3) C11 C9 C8 C19 61.6(3) C11 C9 C8 C7 -179.2(3) C11 C9 C10 C5 176.3(3) C11 C9 C10 C30 -57.7(3) C11 C9 C10 C1 61.1(3) C9 C10 C1 C2 164.4(3) C18 C14 C13 C17 -63.8(3) C18 C14 C13 C12 65.1(3) C18 C14 C8 C9 -62.8(3) C18 C14 C8 C19 174.8(3) C18 C14 C8 C7 56.4(3) C7 C6 C5 C10 -65.1(4) C7 C6 C5 C4 158.8(3) C6 C7 C8 C14 -166.2(3) C6 C7 C8 C9 -49.1(4) C6 C7 C8 C19 73.3(3) C6 C5 C10 C9 60.7(3) C6 C5 C10 C30 -64.5(4) C6 C5 C10 C1 176.3(3) C6 C5 C4 C3 -176.6(3) C6 C5 C4 C29 59.8(4) C6 C5 C4 C28 -60.7(4) C5 C10 C1 C2 51.0(4) C8 C14 C13 C17 170.5(2) C8 C14 C13 C12 -60.6(3) C8 C9 C10 C5 -53.7(3) C8 C9 C10 C30 72.3(3) C8 C9 C10 C1 -168.9(3) C8 C7 C6 C5 58.3(4) C10 C9 C8 C14 168.5(2) C10 C9 C8 C19 -70.3(3) C10 C9 C8 C7 48.8(4) C10 C5 C4 C3 50.6(4) C10 C5 C4 C29 -73.0(4) C10 C5 C4 C28 166.5(3) C10 C1 C2 C3 -58.0(4) C30 C10 C1 C2 -73.0(3) C1 C2 C3 O1 -175.0(3) C1 C2 C3 C4 59.8(4) C2 C3 C4 C5 -53.9(4) C2 C3 C4 C29 71.5(4) C2 C3 C4 C28 -170.3(3) C4 C5 C10 C9 -165.3(3) C4 C5 C10 C30 69.5(4) C4 C5 C10 C1 -49.8(4) C31 O3 C20 C22 61.5(3) C31 O3 C20 C21 -61.4(3) C31 O3 C20 C17 -175.4(2) C31 O7 C35 C34 62.9(3) C31 O7 C35 C36 -174.5(3) C31 C32 C33 O5 179.0(2) C31 C32 C33 C34 -57.8(3) C32 C33 C34 O6 176.5(2) C32 C33 C34 C35 55.4(3) C33 C34 C35 O7 -56.7(3) C33 C34 C35 C36 -175.7(3) C34 C35 C36 O8 178.9(3) C35 O7 C31 O3 176.2(2) C35 O7 C31 C32 -65.5(3)