#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240609.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_7240609 loop_ _publ_author_name 'Prohens, Rafel' 'Barbas, Rafael' 'Bofill, Lidia' 'de Sande, Dafne' 'Font-Bardia, Merce' _publ_section_title ; Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00704H _journal_year 2020 _chemical_absolute_configuration rm _chemical_formula_moiety '4(C29 H50 O), C3 H6 O2, H2 O' _chemical_formula_sum 'C119 H208 O7' _chemical_formula_weight 1750.84 _chemical_name_systematic 'Sitosterol Propionic acid hydrate cocrystal form II' _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' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-05-01 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.569(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 26.373(3) _cell_length_b 7.4971(7) _cell_length_c 27.183(3) _cell_measurement_reflns_used 3805 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.95 _cell_measurement_theta_min 2.71 _cell_volume 5369.2(10) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.5074 _diffrn_reflns_av_unetI/netI 0.4780 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 84425 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.431 _diffrn_reflns_theta_min 2.202 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6268 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.083 _exptl_crystal_description needle _exptl_crystal_F_000 1956 _exptl_crystal_size_max 0.317 _exptl_crystal_size_mid 0.087 _exptl_crystal_size_min 0.032 _refine_diff_density_max 0.394 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.065 _refine_ls_abs_structure_details ; Flack x determined using 1748 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1166 _refine_ls_number_reflns 21902 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 0.950 _refine_ls_R_factor_all 0.3448 _refine_ls_R_factor_gt 0.1012 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1599 _refine_ls_wR_factor_ref 0.2356 _reflns_Friedel_coverage 0.846 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.987 _reflns_number_gt 6859 _reflns_number_total 21902 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00704h2.cif _cod_data_source_block mo_023WB72_0m_a _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7240609 _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 0.980 _shelx_estimated_absorpt_t_max 0.998 _shelx_res_file ; TITL mo_023WB72_0m_a.res in P2(1) mo_023WB72_0m_a.res created by SHELXL-2018/3 at 12:11:06 on 18-May-2018 REM Old TITL mo_023WB72_0m in P2(1) REM SHELXT solution in P2(1) REM R1 0.320, Rweak 0.253, Alpha 0.053, Orientation as input REM Flack x = 0.360 ( 1.452 ) from Parsons' quotients REM Formula found by SHELXT: C118 O8 CELL 0.71073 26.3732 7.4971 27.1827 90.000 92.569 90.000 ZERR 2.000 0.0030 0.0007 0.0030 0.000 0.006 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H O UNIT 238 416 14 TEMP -173.150 SIZE 0.032 0.087 0.317 L.S. 10 ACTA BOND $H OMIT -2 0 2 OMIT -13 0 13 LIST 6 FMAP 2 PLAN 40 WGHT 0.073000 FVAR 0.20247 O1A 3 0.633750 0.191218 0.526273 11.00000 0.03681 0.04647 = 0.02140 0.00001 -0.00429 -0.00011 AFIX 83 H1AO 2 0.638239 0.169301 0.496477 11.00000 -1.20000 AFIX 0 C1A 1 0.682422 0.218273 0.552035 11.00000 0.01881 0.03371 = 0.03010 0.00628 -0.00282 -0.00071 AFIX 13 H1A 2 0.707441 0.261737 0.528190 11.00000 -1.20000 AFIX 0 C2A 1 0.701814 0.047079 0.575393 11.00000 0.03033 0.02023 = 0.02371 0.00220 0.00922 0.00486 AFIX 23 H2AA 2 0.706492 -0.044257 0.549687 11.00000 -1.20000 H2AB 2 0.676985 0.001140 0.598536 11.00000 -1.20000 AFIX 0 C3A 1 0.752196 0.084962 0.602832 11.00000 0.03650 0.01523 = 0.02334 0.00777 0.01180 0.00985 AFIX 23 H3AA 2 0.776776 0.126321 0.578827 11.00000 -1.20000 H3AB 2 0.765367 -0.027945 0.617324 11.00000 -1.20000 AFIX 0 C4A 1 0.749602 0.225391 0.644267 11.00000 0.02662 0.01542 = 0.01710 0.00429 0.00730 -0.00222 C5A 1 0.724514 0.393039 0.622513 11.00000 0.02467 0.02121 = 0.01935 0.00167 -0.00425 0.00450 C6A 1 0.675610 0.361844 0.591858 11.00000 0.03456 0.02292 = 0.03234 0.01191 0.00577 0.00520 AFIX 23 H6AA 2 0.664740 0.475028 0.575863 11.00000 -1.20000 H6AB 2 0.648596 0.323875 0.613731 11.00000 -1.20000 AFIX 0 C7A 1 0.739422 0.555475 0.632943 11.00000 0.02677 0.03039 = 0.02630 -0.00011 0.00769 0.00423 AFIX 43 H7A 2 0.719857 0.651357 0.619346 11.00000 -1.20000 AFIX 0 C8A 1 0.785472 0.600301 0.665026 11.00000 0.04148 0.00974 = 0.02637 -0.00736 0.01836 0.00244 AFIX 23 H8AA 2 0.777142 0.700256 0.687052 11.00000 -1.20000 H8AB 2 0.812877 0.640833 0.643949 11.00000 -1.20000 AFIX 0 C9A 1 0.804763 0.443203 0.696268 11.00000 0.02922 0.01651 = 0.02402 0.00182 0.01494 0.00175 AFIX 13 H9A 2 0.781815 0.425874 0.724181 11.00000 -1.20000 AFIX 0 C10A 1 0.803621 0.272521 0.664032 11.00000 0.03047 0.01008 = 0.03137 0.00548 0.00266 -0.00064 AFIX 13 H10A 2 0.823045 0.302816 0.634395 11.00000 -1.20000 AFIX 0 C11A 1 0.831717 0.115284 0.688528 11.00000 0.03453 0.01825 = 0.03387 0.00433 -0.00111 0.00363 AFIX 23 H11A 2 0.835550 0.019869 0.663793 11.00000 -1.20000 H11B 2 0.810927 0.067043 0.714888 11.00000 -1.20000 AFIX 0 C12A 1 0.884636 0.164859 0.710885 11.00000 0.02724 0.02133 = 0.04752 0.00972 -0.00316 0.00439 AFIX 23 H12A 2 0.899565 0.060027 0.728300 11.00000 -1.20000 H12B 2 0.907121 0.197289 0.684087 11.00000 -1.20000 AFIX 0 C13A 1 0.881859 0.321408 0.747019 11.00000 0.02468 0.01894 = 0.02316 0.00587 0.00658 0.00014 C14A 1 0.858639 0.476213 0.717105 11.00000 0.01835 0.02686 = 0.02589 -0.00401 0.00880 -0.00162 AFIX 13 H14A 2 0.880321 0.493252 0.688222 11.00000 -1.20000 AFIX 0 C15A 1 0.868019 0.636850 0.750596 11.00000 0.03524 0.02354 = 0.04061 -0.00319 0.00197 0.00822 AFIX 23 H15A 2 0.841888 0.644906 0.775537 11.00000 -1.20000 H15B 2 0.867925 0.748903 0.731322 11.00000 -1.20000 AFIX 0 C16A 1 0.920676 0.600997 0.775033 11.00000 0.03200 0.02638 = 0.03481 -0.01086 0.00263 -0.00968 AFIX 23 H16A 2 0.920010 0.619472 0.811060 11.00000 -1.20000 H16B 2 0.946120 0.682800 0.761675 11.00000 -1.20000 AFIX 0 C17A 1 0.934228 0.404952 0.763509 11.00000 0.02154 0.02480 = 0.03567 -0.01090 0.00034 0.00006 AFIX 13 H17A 2 0.955426 0.406668 0.733919 11.00000 -1.20000 AFIX 0 C18A 1 0.965981 0.317678 0.805031 11.00000 0.02264 0.03991 = 0.03249 0.00075 0.00599 -0.00111 AFIX 13 H18A 2 0.946439 0.324174 0.835668 11.00000 -1.20000 AFIX 0 C19A 1 1.016372 0.419733 0.814447 11.00000 0.03198 0.03777 = 0.02809 -0.00080 -0.00845 -0.00781 AFIX 23 H19A 2 1.039939 0.385854 0.788689 11.00000 -1.20000 H19B 2 1.009562 0.549096 0.811007 11.00000 -1.20000 AFIX 0 C20A 1 1.042496 0.386464 0.864596 11.00000 0.03502 0.05365 = 0.04127 0.00020 -0.00745 -0.00287 AFIX 23 H20A 2 1.044354 0.256102 0.870197 11.00000 -1.20000 H20B 2 1.021216 0.437699 0.890153 11.00000 -1.20000 AFIX 0 C21A 1 1.096487 0.464605 0.871437 11.00000 0.03352 0.04420 = 0.04068 0.00080 -0.01335 -0.01006 AFIX 13 H21A 2 1.109126 0.432905 0.905555 11.00000 -1.20000 AFIX 0 C22A 1 1.133593 0.382245 0.836184 11.00000 0.03309 0.09222 = 0.06954 -0.00954 -0.00252 -0.00724 AFIX 13 H22A 2 1.123150 0.420892 0.802006 11.00000 -1.20000 AFIX 0 C23A 1 1.133116 0.180751 0.837395 11.00000 0.04555 0.08648 = 0.08762 0.01289 0.00803 0.02045 AFIX 137 H23A 2 1.101197 0.136972 0.821976 11.00000 -1.50000 H23B 2 1.136149 0.139820 0.871640 11.00000 -1.50000 H23C 2 1.161693 0.134782 0.819354 11.00000 -1.50000 AFIX 0 C24A 1 1.189214 0.447175 0.847375 11.00000 0.04686 0.11970 = 0.08145 0.02029 -0.00095 -0.00875 AFIX 137 H24A 2 1.212179 0.383696 0.826063 11.00000 -1.50000 H24B 2 1.198997 0.422906 0.881933 11.00000 -1.50000 H24C 2 1.191350 0.575649 0.841148 11.00000 -1.50000 AFIX 0 C25A 1 1.095686 0.671380 0.868454 11.00000 0.05303 0.07971 = 0.05572 -0.00671 0.00505 -0.01231 AFIX 23 H25A 2 1.130682 0.715507 0.875249 11.00000 -1.20000 H25B 2 1.085499 0.706035 0.834283 11.00000 -1.20000 AFIX 0 C26A 1 1.060799 0.765734 0.903163 11.00000 0.10899 0.06172 = 0.08019 -0.00002 0.01679 -0.01788 AFIX 137 H26A 2 1.065668 0.894975 0.900741 11.00000 -1.50000 H26B 2 1.068837 0.726907 0.937045 11.00000 -1.50000 H26C 2 1.025423 0.736095 0.894059 11.00000 -1.50000 AFIX 0 C27A 1 0.978316 0.122904 0.795588 11.00000 0.02954 0.04749 = 0.05124 -0.00391 -0.01771 0.00422 AFIX 137 H27A 2 0.992508 0.110975 0.763043 11.00000 -1.50000 H27B 2 0.947261 0.051543 0.796769 11.00000 -1.50000 H27C 2 1.003129 0.080645 0.820865 11.00000 -1.50000 AFIX 0 C28A 1 0.851933 0.272876 0.793038 11.00000 0.03753 0.04909 = 0.02767 0.01487 0.00833 -0.00228 AFIX 137 H28A 2 0.817093 0.239935 0.782753 11.00000 -1.50000 H28B 2 0.851339 0.375895 0.815196 11.00000 -1.50000 H28C 2 0.868469 0.172152 0.810223 11.00000 -1.50000 AFIX 0 C29A 1 0.717366 0.151847 0.685286 11.00000 0.03136 0.03172 = 0.02225 0.00227 0.01455 -0.01041 AFIX 137 H29A 2 0.681864 0.143203 0.673252 11.00000 -1.50000 H29B 2 0.719856 0.232106 0.713749 11.00000 -1.50000 H29C 2 0.729792 0.033269 0.695053 11.00000 -1.50000 AFIX 0 O1B 3 0.699891 0.520929 0.421292 11.00000 0.03127 0.02066 = 0.04234 0.00161 -0.01305 -0.00249 AFIX 83 H1BO 2 0.686425 0.619219 0.413657 11.00000 -1.20000 AFIX 0 C1B 1 0.738500 0.547921 0.459782 11.00000 0.02020 0.02238 = 0.02652 0.00421 0.00085 0.00506 AFIX 13 H1B 2 0.724076 0.514100 0.491879 11.00000 -1.20000 AFIX 0 C2B 1 0.755854 0.736833 0.463238 11.00000 0.01836 0.01660 = 0.04132 0.00284 0.00197 -0.00309 AFIX 23 H2BA 2 0.726935 0.815104 0.470625 11.00000 -1.20000 H2BB 2 0.769179 0.774889 0.431422 11.00000 -1.20000 AFIX 0 C3B 1 0.797372 0.753332 0.503960 11.00000 0.02815 0.01611 = 0.02842 -0.00184 0.00564 0.00784 AFIX 23 H3BA 2 0.782610 0.722905 0.535742 11.00000 -1.20000 H3BB 2 0.808480 0.879371 0.505894 11.00000 -1.20000 AFIX 0 C4B 1 0.844896 0.634008 0.497463 11.00000 0.02079 0.01099 = 0.02487 0.00763 0.00549 -0.00372 C5B 1 0.826241 0.444191 0.487814 11.00000 0.02166 0.02152 = 0.04351 -0.00968 -0.00932 0.00499 C6B 1 0.782685 0.422681 0.450335 11.00000 0.03705 0.01100 = 0.03362 0.00253 -0.00730 -0.00378 AFIX 23 H6BA 2 0.770478 0.297868 0.451003 11.00000 -1.20000 H6BB 2 0.794973 0.446348 0.417076 11.00000 -1.20000 AFIX 0 C7B 1 0.851793 0.298907 0.504785 11.00000 0.02347 0.01511 = 0.05553 -0.00874 -0.00062 -0.00168 AFIX 43 H7B 2 0.841074 0.185182 0.492931 11.00000 -1.20000 AFIX 0 C8B 1 0.895737 0.306845 0.540958 11.00000 0.01871 0.01153 = 0.03944 -0.00351 0.00479 0.00211 AFIX 23 H8BA 2 0.921549 0.219040 0.531400 11.00000 -1.20000 H8BB 2 0.884236 0.272321 0.573797 11.00000 -1.20000 AFIX 0 C9B 1 0.920218 0.490916 0.544569 11.00000 0.01895 0.00853 = 0.02651 0.00257 0.01189 0.00137 AFIX 13 H9B 2 0.941706 0.508175 0.515555 11.00000 -1.20000 AFIX 0 C10B 1 0.879815 0.639698 0.544379 11.00000 0.03080 0.01318 = 0.02640 0.00422 0.00254 0.00333 AFIX 13 H10B 2 0.857694 0.612507 0.572355 11.00000 -1.20000 AFIX 0 C11B 1 0.903307 0.822533 0.555564 11.00000 0.03470 0.01318 = 0.04293 -0.00072 -0.00182 -0.00174 AFIX 23 H11C 2 0.875597 0.909520 0.559788 11.00000 -1.20000 H11D 2 0.922293 0.861008 0.526806 11.00000 -1.20000 AFIX 0 C12B 1 0.939368 0.828372 0.601697 11.00000 0.02587 0.01144 = 0.03683 -0.00073 -0.01592 0.00384 AFIX 23 H12C 2 0.954946 0.948261 0.604633 11.00000 -1.20000 H12D 2 0.919666 0.807613 0.631320 11.00000 -1.20000 AFIX 0 C13B 1 0.981518 0.687054 0.599457 11.00000 0.01395 0.01671 = 0.02497 0.00777 0.01329 0.00129 C14B 1 0.954306 0.505060 0.591886 11.00000 0.01967 0.00983 = 0.02964 -0.00197 0.00599 0.00419 AFIX 13 H14B 2 0.931098 0.493115 0.619799 11.00000 -1.20000 AFIX 0 C15B 1 0.995746 0.366934 0.601161 11.00000 0.01660 0.02254 = 0.04091 0.00422 -0.00254 0.00555 AFIX 23 H15C 2 1.014642 0.345488 0.571064 11.00000 -1.20000 H15D 2 0.981381 0.252605 0.612296 11.00000 -1.20000 AFIX 0 C16B 1 1.030146 0.451311 0.641811 11.00000 0.03270 0.01069 = 0.03850 -0.00073 -0.00481 -0.00207 AFIX 23 H16C 2 1.065985 0.448018 0.632463 11.00000 -1.20000 H16D 2 1.027314 0.384898 0.673046 11.00000 -1.20000 AFIX 0 C17B 1 1.012657 0.646506 0.648192 11.00000 0.01470 0.02038 = 0.03671 0.00273 -0.00101 -0.00032 AFIX 13 H17B 2 0.988575 0.648712 0.675574 11.00000 -1.20000 AFIX 0 C18B 1 1.057846 0.771257 0.663059 11.00000 0.02177 0.02138 = 0.02312 0.00254 -0.00417 -0.00243 AFIX 13 H18B 2 1.084737 0.753206 0.638749 11.00000 -1.20000 AFIX 0 C19B 1 1.079640 0.715714 0.713088 11.00000 0.02533 0.03176 = 0.02639 0.00956 -0.00782 0.00098 AFIX 23 H19C 2 1.084681 0.584861 0.712990 11.00000 -1.20000 H19D 2 1.054402 0.742907 0.737909 11.00000 -1.20000 AFIX 0 C20B 1 1.130511 0.805365 0.729374 11.00000 0.03903 0.02433 = 0.03310 -0.00185 -0.00782 0.00252 AFIX 23 H20C 2 1.142601 0.752855 0.761195 11.00000 -1.20000 H20D 2 1.124261 0.933816 0.734987 11.00000 -1.20000 AFIX 0 C21B 1 1.173233 0.786726 0.692168 11.00000 0.02463 0.02607 = 0.04394 -0.00121 -0.00945 -0.01016 AFIX 13 H21B 2 1.159147 0.828457 0.659392 11.00000 -1.20000 AFIX 0 C22B 1 1.219852 0.903348 0.706017 11.00000 0.05059 0.03241 = 0.02997 0.00746 -0.00449 0.00203 AFIX 13 H22B 2 1.246060 0.874445 0.681769 11.00000 -1.20000 AFIX 0 C23B 1 1.244172 0.864457 0.757193 11.00000 0.04904 0.06296 = 0.06700 0.01630 -0.01394 -0.02378 AFIX 137 H23D 2 1.250015 0.735911 0.760723 11.00000 -1.50000 H23E 2 1.221434 0.904801 0.782478 11.00000 -1.50000 H23F 2 1.276607 0.927806 0.761084 11.00000 -1.50000 AFIX 0 C24B 1 1.208003 1.104364 0.699965 11.00000 0.04633 0.03053 = 0.05927 0.00624 -0.00479 -0.01081 AFIX 137 H24D 2 1.192443 1.126089 0.667095 11.00000 -1.50000 H24E 2 1.239541 1.172996 0.703998 11.00000 -1.50000 H24F 2 1.184516 1.141398 0.724967 11.00000 -1.50000 AFIX 0 C25B 1 1.187608 0.590363 0.686829 11.00000 0.03843 0.02074 = 0.06142 0.00512 0.00457 0.00411 AFIX 23 H25C 2 1.208617 0.553076 0.716134 11.00000 -1.20000 H25D 2 1.156343 0.517115 0.685557 11.00000 -1.20000 AFIX 0 C26B 1 1.216423 0.556028 0.641406 11.00000 0.05353 0.05402 = 0.06499 0.00014 0.02286 0.00198 AFIX 137 H26D 2 1.195279 0.588386 0.612200 11.00000 -1.50000 H26E 2 1.225325 0.429309 0.639832 11.00000 -1.50000 H26F 2 1.247478 0.627968 0.642527 11.00000 -1.50000 AFIX 0 C27B 1 1.043864 0.969895 0.662739 11.00000 0.04804 0.02266 = 0.05166 -0.00762 -0.01592 -0.00623 AFIX 137 H27D 2 1.033481 1.006385 0.629163 11.00000 -1.50000 H27E 2 1.073366 1.040232 0.674307 11.00000 -1.50000 H27F 2 1.015814 0.989961 0.684540 11.00000 -1.50000 AFIX 0 C28B 1 1.016709 0.722727 0.557269 11.00000 0.03857 0.03723 = 0.03042 0.01373 -0.00591 -0.00925 AFIX 137 H28D 2 0.997879 0.706111 0.525699 11.00000 -1.50000 H28E 2 1.045368 0.639480 0.559540 11.00000 -1.50000 H28F 2 1.029410 0.845426 0.559561 11.00000 -1.50000 AFIX 0 C29B 1 0.872446 0.703357 0.451032 11.00000 0.01820 0.07159 = 0.02284 0.00867 -0.00233 -0.01319 AFIX 137 H29D 2 0.906113 0.648457 0.450112 11.00000 -1.50000 H29E 2 0.876038 0.833309 0.452935 11.00000 -1.50000 H29F 2 0.852355 0.671519 0.421116 11.00000 -1.50000 AFIX 0 O1C 3 0.672335 0.843702 0.381034 11.00000 0.03329 0.03869 = 0.02831 -0.00033 -0.00470 0.00477 AFIX 83 H1C 2 0.660861 0.890623 0.406300 11.00000 -1.20000 AFIX 0 C1C 1 0.633231 0.845233 0.341292 11.00000 0.01586 0.02367 = 0.04871 0.00782 -0.01026 0.00650 AFIX 13 H1CO 2 0.600882 0.890702 0.354482 11.00000 -1.20000 AFIX 0 C2C 1 0.624962 0.656714 0.323168 11.00000 0.03776 0.01557 = 0.04244 0.00268 0.00624 -0.00372 AFIX 23 H2CA 2 0.614441 0.579951 0.350535 11.00000 -1.20000 H2CB 2 0.656931 0.608434 0.310810 11.00000 -1.20000 AFIX 0 C3C 1 0.583154 0.657403 0.281244 11.00000 0.04057 0.01862 = 0.02966 -0.00045 -0.00938 0.00042 AFIX 23 H3CA 2 0.578080 0.533740 0.269234 11.00000 -1.20000 H3CB 2 0.550899 0.697568 0.294886 11.00000 -1.20000 AFIX 0 C4C 1 0.594969 0.777264 0.237336 11.00000 0.03475 0.01704 = 0.02389 0.00987 0.01177 0.00637 C5C 1 0.609859 0.961742 0.257122 11.00000 0.02904 0.03010 = 0.01920 0.00381 -0.00159 -0.00142 C6C 1 0.648556 0.965825 0.300101 11.00000 0.03772 0.01468 = 0.04479 0.00089 0.00277 -0.00255 AFIX 23 H6CA 2 0.681989 0.927607 0.288699 11.00000 -1.20000 H6CB 2 0.652013 1.089504 0.312565 11.00000 -1.20000 AFIX 0 C7C 1 0.595573 1.114756 0.235504 11.00000 0.04849 0.02997 = 0.03656 0.00458 0.00769 0.00737 AFIX 43 H7C 2 0.609794 1.223145 0.247861 11.00000 -1.20000 AFIX 0 C8C 1 0.558023 1.122291 0.192552 11.00000 0.03543 0.02993 = 0.02296 0.00649 0.00823 0.00463 AFIX 23 H8CA 2 0.570187 1.209593 0.168430 11.00000 -1.20000 H8CB 2 0.525317 1.166824 0.204194 11.00000 -1.20000 AFIX 0 C9C 1 0.548607 0.943568 0.166202 11.00000 0.03696 0.01984 = 0.01608 0.00598 0.00771 0.01004 AFIX 13 H9C 2 0.577364 0.920521 0.144299 11.00000 -1.20000 AFIX 0 C10C 1 0.546757 0.793084 0.203591 11.00000 0.03785 0.01980 = 0.02083 -0.00363 -0.00168 0.00964 AFIX 13 H10C 2 0.518815 0.824781 0.225689 11.00000 -1.20000 AFIX 0 C11C 1 0.530539 0.614405 0.178603 11.00000 0.05935 0.02200 = 0.02532 0.00055 -0.00996 0.01144 AFIX 23 H11E 2 0.558678 0.570922 0.158880 11.00000 -1.20000 H11F 2 0.524806 0.524742 0.204507 11.00000 -1.20000 AFIX 0 C12C 1 0.482782 0.628860 0.145340 11.00000 0.05083 0.01127 = 0.03002 0.00743 -0.01247 0.00852 AFIX 23 H12E 2 0.453468 0.655247 0.165657 11.00000 -1.20000 H12F 2 0.476345 0.513022 0.128727 11.00000 -1.20000 AFIX 0 C13C 1 0.487363 0.777817 0.105642 11.00000 0.03821 0.02924 = 0.01727 -0.00223 0.00690 0.01100 C14C 1 0.499858 0.950415 0.134764 11.00000 0.03387 0.01487 = 0.02423 0.00674 0.00022 0.00406 AFIX 13 H14C 2 0.471834 0.967397 0.157910 11.00000 -1.20000 AFIX 0 C15C 1 0.492996 1.097282 0.094981 11.00000 0.04493 0.03262 = 0.03849 0.01399 0.00104 0.00281 AFIX 23 H15E 2 0.486570 1.214964 0.110005 11.00000 -1.20000 H15F 2 0.523190 1.105847 0.074745 11.00000 -1.20000 AFIX 0 C16C 1 0.446228 1.031377 0.064134 11.00000 0.04405 0.03087 = 0.02598 0.00930 -0.00195 -0.00420 AFIX 23 H16E 2 0.452218 1.042382 0.028568 11.00000 -1.20000 H16F 2 0.416050 1.103460 0.071517 11.00000 -1.20000 AFIX 0 C17C 1 0.437438 0.830572 0.077999 11.00000 0.03672 0.02769 = 0.02962 0.00006 0.00374 -0.00190 AFIX 13 H17C 2 0.410004 0.827220 0.102212 11.00000 -1.20000 AFIX 0 C18C 1 0.418964 0.723606 0.032942 11.00000 0.03579 0.04280 = 0.02095 0.00364 -0.01044 0.00139 AFIX 13 H18C 2 0.444473 0.737522 0.007082 11.00000 -1.20000 AFIX 0 C19C 1 0.367717 0.798515 0.012095 11.00000 0.04733 0.04429 = 0.01948 0.00114 -0.00254 -0.00418 AFIX 23 H19E 2 0.339658 0.743542 0.029768 11.00000 -1.20000 H19F 2 0.366677 0.928862 0.017795 11.00000 -1.20000 AFIX 0 C20C 1 0.360080 0.761203 -0.042982 11.00000 0.04406 0.05217 = 0.04023 -0.00153 -0.01053 0.00508 AFIX 23 H20E 2 0.368368 0.634537 -0.049060 11.00000 -1.20000 H20F 2 0.384361 0.835007 -0.060853 11.00000 -1.20000 AFIX 0 C21C 1 0.306245 0.798586 -0.064440 11.00000 0.05919 0.06084 = 0.04300 0.00065 -0.00573 0.01449 AFIX 13 H21C 2 0.283254 0.707099 -0.050603 11.00000 -1.20000 AFIX 0 C22C 1 0.285735 0.981598 -0.050800 11.00000 0.05833 0.10545 = 0.08167 -0.01432 -0.00636 0.02810 AFIX 13 H22C 2 0.284939 0.986641 -0.014081 11.00000 -1.20000 AFIX 0 C23C 1 0.319682 1.139209 -0.067532 11.00000 0.17026 0.08113 = 0.13661 0.06500 0.08097 0.00788 AFIX 137 H23G 2 0.331401 1.114708 -0.100565 11.00000 -1.50000 H23H 2 0.349048 1.151896 -0.044405 11.00000 -1.50000 H23I 2 0.299891 1.249882 -0.068121 11.00000 -1.50000 AFIX 0 C24C 1 0.230854 1.005431 -0.071562 11.00000 0.07870 0.24580 = 0.11137 -0.05910 -0.02931 0.07416 AFIX 137 H24G 2 0.231199 1.034752 -0.106679 11.00000 -1.50000 H24H 2 0.214519 1.102257 -0.053943 11.00000 -1.50000 H24I 2 0.211923 0.894446 -0.067274 11.00000 -1.50000 AFIX 0 C25C 1 0.304030 0.774826 -0.120597 11.00000 0.07012 0.07326 = 0.08534 -0.00141 -0.02371 -0.00199 AFIX 23 H25E 2 0.269900 0.809907 -0.133849 11.00000 -1.20000 H25F 2 0.329053 0.855872 -0.134954 11.00000 -1.20000 AFIX 0 C26C 1 0.314492 0.591814 -0.136051 11.00000 0.09706 0.08928 = 0.08812 -0.01490 -0.01658 0.02298 AFIX 137 H26G 2 0.294520 0.508447 -0.117011 11.00000 -1.50000 H26H 2 0.350706 0.566094 -0.130301 11.00000 -1.50000 H26I 2 0.305250 0.578458 -0.171180 11.00000 -1.50000 AFIX 0 C27C 1 0.412775 0.520722 0.043337 11.00000 0.06940 0.02972 = 0.03807 -0.00366 -0.00659 0.01467 AFIX 137 H27G 2 0.393846 0.464658 0.015605 11.00000 -1.50000 H27H 2 0.394231 0.504479 0.073460 11.00000 -1.50000 H27I 2 0.446351 0.465329 0.047488 11.00000 -1.50000 AFIX 0 C28C 1 0.528617 0.727082 0.069061 11.00000 0.03619 0.05256 = 0.04173 -0.02076 0.00205 0.00729 AFIX 137 H28G 2 0.520537 0.610563 0.054368 11.00000 -1.50000 H28H 2 0.561807 0.721332 0.086702 11.00000 -1.50000 H28I 2 0.529526 0.817353 0.043040 11.00000 -1.50000 AFIX 0 C29C 1 0.638808 0.694714 0.209998 11.00000 0.04289 0.04928 = 0.03551 -0.00772 0.00383 0.02048 AFIX 137 H29G 2 0.634747 0.564828 0.208823 11.00000 -1.50000 H29H 2 0.671095 0.724494 0.227307 11.00000 -1.50000 H29I 2 0.638611 0.742036 0.176383 11.00000 -1.50000 AFIX 0 O1D 3 0.556011 0.146746 0.400389 11.00000 0.03218 0.05195 = 0.03434 -0.00139 0.00165 0.00798 AFIX 83 H1DO 2 0.539669 0.165602 0.425697 11.00000 -1.20000 AFIX 0 C1D 1 0.522643 0.160105 0.357722 11.00000 0.01862 0.03552 = 0.04793 -0.00168 0.00083 0.00147 AFIX 13 H1D 2 0.542554 0.129034 0.328463 11.00000 -1.20000 AFIX 0 C2D 1 0.502323 0.342947 0.350080 11.00000 0.02812 0.02637 = 0.03707 0.00212 -0.00217 -0.00382 AFIX 23 H2DA 2 0.530769 0.429037 0.349731 11.00000 -1.20000 H2DB 2 0.480740 0.374979 0.377616 11.00000 -1.20000 AFIX 0 C3D 1 0.471191 0.354236 0.301597 11.00000 0.03556 0.02848 = 0.03693 0.00312 -0.00339 -0.00633 AFIX 23 H3DA 2 0.493322 0.325088 0.274246 11.00000 -1.20000 H3DB 2 0.459124 0.478318 0.296773 11.00000 -1.20000 AFIX 0 C4D 1 0.425286 0.228324 0.299302 11.00000 0.02868 0.01261 = 0.02669 -0.00192 0.00752 0.00759 C5D 1 0.443510 0.040401 0.314629 11.00000 0.03073 0.02035 = 0.04668 0.00495 -0.00105 0.00299 C6D 1 0.478448 0.028722 0.359489 11.00000 0.04021 0.02282 = 0.03737 0.00060 -0.00250 0.00362 AFIX 23 H6DA 2 0.492039 -0.094086 0.362457 11.00000 -1.20000 H6DB 2 0.459012 0.053470 0.389057 11.00000 -1.20000 AFIX 0 C7D 1 0.426027 -0.106644 0.292514 11.00000 0.04352 0.02103 = 0.04778 0.01031 0.01040 0.00382 AFIX 43 H7D 2 0.436154 -0.218564 0.306078 11.00000 -1.20000 AFIX 0 C8D 1 0.391584 -0.106046 0.247835 11.00000 0.03384 0.02437 = 0.04155 -0.00275 0.00452 0.00314 AFIX 23 H8DA 2 0.366207 -0.202089 0.251182 11.00000 -1.20000 H8DB 2 0.411766 -0.135622 0.219095 11.00000 -1.20000 AFIX 0 C9D 1 0.363576 0.066713 0.237071 11.00000 0.02181 0.01295 = 0.03552 -0.00903 0.00183 0.00498 AFIX 13 H9D 2 0.336111 0.077508 0.261093 11.00000 -1.20000 AFIX 0 C10D 1 0.401076 0.224540 0.246494 11.00000 0.02471 0.01477 = 0.02811 -0.00262 0.01211 0.00550 AFIX 13 H10D 2 0.429682 0.203756 0.224248 11.00000 -1.20000 AFIX 0 C11D 1 0.377844 0.401765 0.230836 11.00000 0.02644 0.01567 = 0.04065 -0.00674 -0.00995 -0.00298 AFIX 23 H11G 2 0.405008 0.492951 0.231143 11.00000 -1.20000 H11H 2 0.353201 0.437874 0.255392 11.00000 -1.20000 AFIX 0 C12D 1 0.350476 0.400395 0.179169 11.00000 0.03926 0.01394 = 0.04481 -0.00340 -0.00411 -0.00720 AFIX 23 H12G 2 0.333563 0.516828 0.173290 11.00000 -1.20000 H12H 2 0.375922 0.384682 0.153830 11.00000 -1.20000 AFIX 0 C13D 1 0.310707 0.250461 0.173899 11.00000 0.01528 0.03090 = 0.02162 0.00321 0.00992 -0.00022 C14D 1 0.339502 0.079713 0.186650 11.00000 0.03078 0.00862 = 0.03214 -0.00857 0.00249 -0.00532 AFIX 13 H14D 2 0.367867 0.073435 0.163500 11.00000 -1.20000 AFIX 0 C15D 1 0.301898 -0.064027 0.170031 11.00000 0.04302 0.01272 = 0.05024 -0.00796 -0.00155 -0.00314 AFIX 23 H15G 2 0.278142 -0.090242 0.196275 11.00000 -1.20000 H15H 2 0.319866 -0.175247 0.161748 11.00000 -1.20000 AFIX 0 C16D 1 0.273267 0.011931 0.124392 11.00000 0.03896 0.02122 = 0.05186 -0.00536 -0.00640 -0.00279 AFIX 23 H16G 2 0.236189 -0.002115 0.127241 11.00000 -1.20000 H16H 2 0.283461 -0.050702 0.094333 11.00000 -1.20000 AFIX 0 C17D 1 0.287637 0.212823 0.122032 11.00000 0.02781 0.03310 = 0.02912 -0.00696 -0.00076 -0.00163 AFIX 13 H17D 2 0.315619 0.224065 0.098589 11.00000 -1.20000 AFIX 0 C18D 1 0.243048 0.327255 0.101547 11.00000 0.03190 0.03995 = 0.02774 -0.01144 -0.00337 -0.01153 AFIX 13 H18D 2 0.213401 0.307994 0.122605 11.00000 -1.20000 AFIX 0 C19D 1 0.227714 0.270710 0.048575 11.00000 0.04907 0.04842 = 0.03173 0.00175 -0.00512 0.00340 AFIX 23 H19G 2 0.231812 0.139953 0.045579 11.00000 -1.20000 H19H 2 0.250912 0.328006 0.025685 11.00000 -1.20000 AFIX 0 C20D 1 0.172456 0.321126 0.033129 11.00000 0.05458 0.04746 = 0.04319 0.00059 -0.00515 -0.00638 AFIX 23 H20G 2 0.168233 0.319073 -0.003240 11.00000 -1.20000 H20H 2 0.165471 0.443961 0.044351 11.00000 -1.20000 AFIX 0 C21D 1 0.133139 0.189210 0.055548 11.00000 0.05744 0.03674 = 0.04597 -0.00570 -0.00250 0.00216 AFIX 13 H21D 2 0.146844 0.155234 0.089146 11.00000 -1.20000 AFIX 0 C22D 1 0.081062 0.270383 0.061535 11.00000 0.06957 0.06344 = 0.04538 0.00688 -0.00137 0.00146 AFIX 13 H22D 2 0.058108 0.173772 0.072717 11.00000 -1.20000 AFIX 0 C23D 1 0.083274 0.415398 0.101159 11.00000 0.13177 0.07959 = 0.06005 -0.01507 0.02069 0.01304 AFIX 137 H23J 2 0.106605 0.509851 0.091697 11.00000 -1.50000 H23K 2 0.095319 0.363494 0.132643 11.00000 -1.50000 H23L 2 0.049313 0.465754 0.104522 11.00000 -1.50000 AFIX 0 C24D 1 0.057453 0.348048 0.013425 11.00000 0.04728 0.14978 = 0.06992 0.01958 -0.00451 0.02995 AFIX 137 H24J 2 0.079449 0.442410 0.001423 11.00000 -1.50000 H24K 2 0.023959 0.397804 0.019553 11.00000 -1.50000 H24L 2 0.053902 0.253432 -0.011366 11.00000 -1.50000 AFIX 0 C25D 1 0.130189 0.016629 0.024259 11.00000 0.06855 0.05103 = 0.08309 0.00083 0.00816 -0.01306 AFIX 23 H25G 2 0.113005 0.043836 -0.007995 11.00000 -1.20000 H25H 2 0.165080 -0.023665 0.018076 11.00000 -1.20000 AFIX 0 C26D 1 0.102044 -0.133608 0.048470 11.00000 0.15359 0.06714 = 0.06698 0.00237 0.01864 -0.03589 AFIX 137 H26J 2 0.065929 -0.103488 0.049229 11.00000 -1.50000 H26K 2 0.115935 -0.150680 0.082184 11.00000 -1.50000 H26L 2 0.106068 -0.243811 0.029651 11.00000 -1.50000 AFIX 0 C27D 1 0.255029 0.527258 0.100720 11.00000 0.05714 0.04119 = 0.07056 0.00365 -0.02495 0.00295 AFIX 137 H27J 2 0.227598 0.590588 0.082562 11.00000 -1.50000 H27K 2 0.287030 0.546566 0.084523 11.00000 -1.50000 H27L 2 0.258118 0.572499 0.134546 11.00000 -1.50000 AFIX 0 C28D 1 0.267787 0.282081 0.210335 11.00000 0.04059 0.04189 = 0.03595 -0.00579 0.00396 0.00689 AFIX 137 H28J 2 0.251956 0.398340 0.203632 11.00000 -1.50000 H28K 2 0.282179 0.279897 0.244199 11.00000 -1.50000 H28L 2 0.242182 0.187928 0.206131 11.00000 -1.50000 AFIX 0 C29D 1 0.387362 0.291871 0.337483 11.00000 0.02382 0.07468 = 0.03123 -0.00838 0.00646 0.02369 AFIX 137 H29J 2 0.381575 0.420342 0.333650 11.00000 -1.50000 H29K 2 0.401376 0.267316 0.370794 11.00000 -1.50000 H29L 2 0.355132 0.228175 0.332170 11.00000 -1.50000 AFIX 0 O1W 3 0.540668 0.165371 0.559903 11.00000 0.03506 0.04738 = 0.04631 -0.00116 -0.00746 -0.01203 AFIX 83 H1W 2 0.557552 0.258819 0.565421 11.00000 -1.20000 AFIX 0 O2W 3 0.512034 0.239043 0.484171 11.00000 0.04602 0.09252 = 0.03392 0.00924 0.00768 0.00099 C1W 1 0.503485 0.198775 0.526316 11.00000 0.03503 0.02926 = 0.05763 -0.01017 0.01625 -0.00859 C2W 1 0.451163 0.182586 0.545475 11.00000 0.03342 0.03977 = 0.03745 -0.01403 0.00867 -0.00493 AFIX 23 H2WA 2 0.446430 0.277371 0.570208 11.00000 -1.20000 H2WB 2 0.448240 0.066170 0.562303 11.00000 -1.20000 AFIX 0 C3W 1 0.409021 0.197096 0.505467 11.00000 0.02790 0.07963 = 0.06976 0.00450 -0.01600 0.00409 AFIX 137 H3WA 2 0.411714 0.311740 0.488462 11.00000 -1.50000 H3WB 2 0.375973 0.189201 0.520430 11.00000 -1.50000 H3WC 2 0.412271 0.099679 0.481776 11.00000 -1.50000 AFIX 0 DFIX 0.8 0.01 o3w h3oa DFIX 0.80 0.01 o3w h3ob DFIX 1.3 0.01 h3oa h3ob O3W 3 0.655113 0.182336 0.426624 11.00000 0.02951 0.02809 = 0.03684 -0.00484 -0.00289 -0.01442 H3OA 2 0.667521 0.267481 0.414128 11.00000 -1.20000 H3OB 2 0.627834 0.164605 0.413060 11.00000 -1.20000 HKLF 4 REM mo_023WB72_0m_a.res in P2(1) REM wR2 = 0.2356, GooF = S = 0.950, Restrained GooF = 0.950 for all data REM R1 = 0.1012 for 6859 Fo > 4sig(Fo) and 0.3448 for all 21902 data REM 1166 parameters refined using 4 restraints END WGHT 0.0730 0.0000 REM Highest difference peak 0.394, deepest hole -0.327, 1-sigma level 0.065 Q1 1 0.2474 0.6670 -0.0392 11.00000 0.05 0.39 Q2 1 0.9189 0.2399 0.6499 11.00000 0.05 0.28 Q3 1 0.5790 0.7848 0.0353 11.00000 0.05 0.27 Q4 1 0.3673 0.5110 0.1297 11.00000 0.05 0.26 Q5 1 0.3885 0.6484 0.3527 11.00000 0.05 0.26 Q6 1 0.7806 0.7287 0.5714 11.00000 0.05 0.26 Q7 1 1.0107 0.9953 0.6526 11.00000 0.05 0.26 Q8 1 0.3788 0.6316 0.0943 11.00000 0.05 0.25 Q9 1 1.0392 1.1804 0.6231 11.00000 0.05 0.24 Q10 1 0.8804 0.5318 0.6570 11.00000 0.05 0.24 Q11 1 0.6497 0.2328 0.6747 11.00000 0.05 0.24 Q12 1 0.4697 0.0517 0.2867 11.00000 0.05 0.24 Q13 1 0.7823 0.1617 0.4685 11.00000 0.05 0.23 Q14 1 0.3262 1.0224 -0.1033 11.00000 0.05 0.23 Q15 1 0.6374 0.1501 0.5919 11.00000 0.05 0.23 Q16 1 0.8033 0.8527 0.4113 11.00000 0.05 0.23 Q17 1 0.9796 0.5008 0.7327 11.00000 0.05 0.23 Q18 1 0.3010 0.7256 0.0001 11.00000 0.05 0.23 Q19 1 0.2134 0.7502 -0.0073 11.00000 0.05 0.23 Q20 1 0.6532 0.8464 0.3649 11.00000 0.05 0.23 Q21 1 1.1885 1.1320 0.7685 11.00000 0.05 0.22 Q22 1 0.1338 0.3135 0.1365 11.00000 0.05 0.22 Q23 1 0.9783 0.6444 0.6948 11.00000 0.05 0.22 Q24 1 1.0677 0.8549 0.7150 11.00000 0.05 0.22 Q25 1 1.1590 0.7063 0.6354 11.00000 0.05 0.22 Q26 1 1.0812 0.2815 0.9227 11.00000 0.05 0.22 Q27 1 0.7817 0.7559 0.5283 11.00000 0.05 0.22 Q28 1 0.3622 0.9464 -0.1248 11.00000 0.05 0.22 Q29 1 0.1667 0.3149 0.0965 11.00000 0.05 0.22 Q30 1 0.4622 0.2486 0.1838 11.00000 0.05 0.22 Q31 1 0.6793 0.9544 0.3926 11.00000 0.05 0.22 Q32 1 0.7016 0.7477 0.2854 11.00000 0.05 0.22 Q33 1 0.1002 0.5420 -0.0038 11.00000 0.05 0.22 Q34 1 0.3609 1.1616 0.0093 11.00000 0.05 0.22 Q35 1 1.0616 0.2262 0.7525 11.00000 0.05 0.22 Q36 1 1.1302 1.0037 0.6737 11.00000 0.05 0.21 Q37 1 0.9079 0.5526 0.8169 11.00000 0.05 0.21 Q38 1 0.6393 0.6445 0.5832 11.00000 0.05 0.21 Q39 1 0.1382 0.2018 0.1101 11.00000 0.05 0.21 Q40 1 0.6565 0.4422 0.2737 11.00000 0.05 0.21 ; _shelx_res_checksum 94361 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.6338(2) 0.1912(9) 0.5263(2) 0.0351(19) Uani 1 1 d . . . . . H1AO H 0.638239 0.169301 0.496477 0.042 Uiso 1 1 calc R U . . . C1A C 0.6824(4) 0.2183(14) 0.5520(4) 0.028(3) Uani 1 1 d . . . . . H1A H 0.707441 0.261737 0.528190 0.033 Uiso 1 1 calc R U . . . C2A C 0.7018(3) 0.0471(13) 0.5754(4) 0.025(3) Uani 1 1 d . . . . . H2AA H 0.706492 -0.044257 0.549687 0.029 Uiso 1 1 calc R U . . . H2AB H 0.676985 0.001140 0.598536 0.029 Uiso 1 1 calc R U . . . C3A C 0.7522(4) 0.0850(12) 0.6028(4) 0.025(3) Uani 1 1 d . . . . . H3AA H 0.776776 0.126321 0.578827 0.030 Uiso 1 1 calc R U . . . H3AB H 0.765367 -0.027945 0.617324 0.030 Uiso 1 1 calc R U . . . C4A C 0.7496(3) 0.2254(12) 0.6443(4) 0.020(2) Uani 1 1 d . . . . . C5A C 0.7245(4) 0.3930(13) 0.6225(4) 0.022(3) Uani 1 1 d . . . . . C6A C 0.6756(4) 0.3618(13) 0.5919(4) 0.030(3) Uani 1 1 d . . . . . H6AA H 0.664740 0.475028 0.575863 0.036 Uiso 1 1 calc R U . . . H6AB H 0.648596 0.323875 0.613731 0.036 Uiso 1 1 calc R U . . . C7A C 0.7394(4) 0.5555(14) 0.6329(4) 0.028(3) Uani 1 1 d . . . . . H7A H 0.719857 0.651357 0.619346 0.033 Uiso 1 1 calc R U . . . C8A C 0.7855(4) 0.6003(12) 0.6650(4) 0.025(3) Uani 1 1 d . . . . . H8AA H 0.777142 0.700256 0.687052 0.030 Uiso 1 1 calc R U . . . H8AB H 0.812877 0.640833 0.643949 0.030 Uiso 1 1 calc R U . . . C9A C 0.8048(4) 0.4432(12) 0.6963(4) 0.023(3) Uani 1 1 d . . . . . H9A H 0.781815 0.425874 0.724181 0.027 Uiso 1 1 calc R U . . . C10A C 0.8036(4) 0.2725(12) 0.6640(4) 0.024(3) Uani 1 1 d . . . . . H10A H 0.823045 0.302816 0.634395 0.029 Uiso 1 1 calc R U . . . C11A C 0.8317(4) 0.1153(13) 0.6885(4) 0.029(3) Uani 1 1 d . . . . . H11A H 0.835550 0.019869 0.663793 0.035 Uiso 1 1 calc R U . . . H11B H 0.810927 0.067043 0.714888 0.035 Uiso 1 1 calc R U . . . C12A C 0.8846(3) 0.1649(13) 0.7109(4) 0.032(3) Uani 1 1 d . . . . . H12A H 0.899565 0.060027 0.728300 0.039 Uiso 1 1 calc R U . . . H12B H 0.907121 0.197289 0.684087 0.039 Uiso 1 1 calc R U . . . C13A C 0.8819(4) 0.3214(13) 0.7470(4) 0.022(3) Uani 1 1 d . . . . . C14A C 0.8586(3) 0.4762(13) 0.7171(4) 0.023(3) Uani 1 1 d . . . . . H14A H 0.880321 0.493252 0.688222 0.028 Uiso 1 1 calc R U . . . C15A C 0.8680(4) 0.6369(13) 0.7506(4) 0.033(3) Uani 1 1 d . . . . . H15A H 0.841888 0.644906 0.775537 0.040 Uiso 1 1 calc R U . . . H15B H 0.867925 0.748903 0.731322 0.040 Uiso 1 1 calc R U . . . C16A C 0.9207(4) 0.6010(13) 0.7750(4) 0.031(3) Uani 1 1 d . . . . . H16A H 0.920010 0.619472 0.811060 0.037 Uiso 1 1 calc R U . . . H16B H 0.946120 0.682800 0.761675 0.037 Uiso 1 1 calc R U . . . C17A C 0.9342(4) 0.4050(13) 0.7635(4) 0.027(3) Uani 1 1 d . . . . . H17A H 0.955426 0.406668 0.733919 0.033 Uiso 1 1 calc R U . . . C18A C 0.9660(4) 0.3177(14) 0.8050(4) 0.032(3) Uani 1 1 d . . . . . H18A H 0.946439 0.324174 0.835668 0.038 Uiso 1 1 calc R U . . . C19A C 1.0164(4) 0.4197(14) 0.8144(4) 0.033(3) Uani 1 1 d . . . . . H19A H 1.039939 0.385854 0.788689 0.039 Uiso 1 1 calc R U . . . H19B H 1.009562 0.549096 0.811007 0.039 Uiso 1 1 calc R U . . . C20A C 1.0425(4) 0.3865(15) 0.8646(4) 0.044(3) Uani 1 1 d . . . . . H20A H 1.044354 0.256102 0.870197 0.052 Uiso 1 1 calc R U . . . H20B H 1.021216 0.437699 0.890153 0.052 Uiso 1 1 calc R U . . . C21A C 1.0965(4) 0.4646(15) 0.8714(4) 0.040(3) Uani 1 1 d . . . . . H21A H 1.109126 0.432905 0.905555 0.048 Uiso 1 1 calc R U . . . C22A C 1.1336(4) 0.3822(19) 0.8362(5) 0.065(4) Uani 1 1 d . . . . . H22A H 1.123150 0.420892 0.802006 0.078 Uiso 1 1 calc R U . . . C23A C 1.1331(4) 0.1808(18) 0.8374(5) 0.073(4) Uani 1 1 d . . . . . H23A H 1.101197 0.136972 0.821976 0.110 Uiso 1 1 calc R U . . . H23B H 1.136149 0.139820 0.871640 0.110 Uiso 1 1 calc R U . . . H23C H 1.161693 0.134782 0.819354 0.110 Uiso 1 1 calc R U . . . C24A C 1.1892(4) 0.447(2) 0.8474(5) 0.083(5) Uani 1 1 d . . . . . H24A H 1.212179 0.383696 0.826063 0.124 Uiso 1 1 calc R U . . . H24B H 1.198997 0.422906 0.881933 0.124 Uiso 1 1 calc R U . . . H24C H 1.191350 0.575649 0.841148 0.124 Uiso 1 1 calc R U . . . C25A C 1.0957(4) 0.6714(18) 0.8685(5) 0.063(4) Uani 1 1 d . . . . . H25A H 1.130682 0.715507 0.875249 0.075 Uiso 1 1 calc R U . . . H25B H 1.085499 0.706035 0.834283 0.075 Uiso 1 1 calc R U . . . C26A C 1.0608(5) 0.7657(17) 0.9032(5) 0.083(5) Uani 1 1 d . . . . . H26A H 1.065668 0.894975 0.900741 0.125 Uiso 1 1 calc R U . . . H26B H 1.068837 0.726907 0.937045 0.125 Uiso 1 1 calc R U . . . H26C H 1.025423 0.736095 0.894059 0.125 Uiso 1 1 calc R U . . . C27A C 0.9783(4) 0.1229(14) 0.7956(4) 0.043(3) Uani 1 1 d . . . . . H27A H 0.992508 0.110975 0.763043 0.065 Uiso 1 1 calc R U . . . H27B H 0.947261 0.051543 0.796769 0.065 Uiso 1 1 calc R U . . . H27C H 1.003129 0.080645 0.820865 0.065 Uiso 1 1 calc R U . . . C28A C 0.8519(4) 0.2729(14) 0.7930(4) 0.038(3) Uani 1 1 d . . . . . H28A H 0.817093 0.239935 0.782753 0.057 Uiso 1 1 calc R U . . . H28B H 0.851339 0.375895 0.815196 0.057 Uiso 1 1 calc R U . . . H28C H 0.868469 0.172152 0.810223 0.057 Uiso 1 1 calc R U . . . C29A C 0.7174(3) 0.1518(13) 0.6853(3) 0.028(3) Uani 1 1 d . . . . . H29A H 0.681864 0.143203 0.673252 0.042 Uiso 1 1 calc R U . . . H29B H 0.719856 0.232106 0.713749 0.042 Uiso 1 1 calc R U . . . H29C H 0.729792 0.033269 0.695053 0.042 Uiso 1 1 calc R U . . . O1B O 0.6999(2) 0.5209(8) 0.4213(3) 0.0319(19) Uani 1 1 d . . . . . H1BO H 0.686425 0.619219 0.413657 0.038 Uiso 1 1 calc R U . . . C1B C 0.7385(3) 0.5479(12) 0.4598(4) 0.023(3) Uani 1 1 d . . . . . H1B H 0.724076 0.514100 0.491879 0.028 Uiso 1 1 calc R U . . . C2B C 0.7559(3) 0.7368(12) 0.4632(4) 0.025(3) Uani 1 1 d . . . . . H2BA H 0.726935 0.815104 0.470625 0.030 Uiso 1 1 calc R U . . . H2BB H 0.769179 0.774889 0.431422 0.030 Uiso 1 1 calc R U . . . C3B C 0.7974(3) 0.7533(12) 0.5040(4) 0.024(3) Uani 1 1 d . . . . . H3BA H 0.782610 0.722905 0.535742 0.029 Uiso 1 1 calc R U . . . H3BB H 0.808480 0.879371 0.505894 0.029 Uiso 1 1 calc R U . . . C4B C 0.8449(3) 0.6340(12) 0.4975(4) 0.019(3) Uani 1 1 d . . . . . C5B C 0.8262(4) 0.4442(14) 0.4878(4) 0.029(3) Uani 1 1 d . . . . . C6B C 0.7827(4) 0.4227(12) 0.4503(4) 0.027(3) Uani 1 1 d . . . . . H6BA H 0.770478 0.297868 0.451003 0.033 Uiso 1 1 calc R U . . . H6BB H 0.794973 0.446348 0.417076 0.033 Uiso 1 1 calc R U . . . C7B C 0.8518(4) 0.2989(13) 0.5048(4) 0.031(3) Uani 1 1 d . . . . . H7B H 0.841074 0.185182 0.492931 0.038 Uiso 1 1 calc R U . . . C8B C 0.8957(3) 0.3068(12) 0.5410(4) 0.023(3) Uani 1 1 d . . . . . H8BA H 0.921549 0.219040 0.531400 0.028 Uiso 1 1 calc R U . . . H8BB H 0.884236 0.272321 0.573797 0.028 Uiso 1 1 calc R U . . . C9B C 0.9202(3) 0.4909(11) 0.5446(4) 0.018(3) Uani 1 1 d . . . . . H9B H 0.941706 0.508175 0.515555 0.021 Uiso 1 1 calc R U . . . C10B C 0.8798(3) 0.6397(12) 0.5444(4) 0.023(3) Uani 1 1 d . . . . . H10B H 0.857694 0.612507 0.572355 0.028 Uiso 1 1 calc R U . . . C11B C 0.9033(4) 0.8225(12) 0.5556(4) 0.030(3) Uani 1 1 d . . . . . H11C H 0.875597 0.909520 0.559788 0.036 Uiso 1 1 calc R U . . . H11D H 0.922293 0.861008 0.526806 0.036 Uiso 1 1 calc R U . . . C12B C 0.9394(3) 0.8284(12) 0.6017(4) 0.025(3) Uani 1 1 d . . . . . H12C H 0.954946 0.948261 0.604633 0.030 Uiso 1 1 calc R U . . . H12D H 0.919666 0.807613 0.631320 0.030 Uiso 1 1 calc R U . . . C13B C 0.9815(3) 0.6871(12) 0.5995(4) 0.018(3) Uani 1 1 d . . . . . C14B C 0.9543(3) 0.5051(11) 0.5919(4) 0.020(3) Uani 1 1 d . . . . . H14B H 0.931098 0.493115 0.619799 0.023 Uiso 1 1 calc R U . . . C15B C 0.9957(3) 0.3669(12) 0.6012(4) 0.027(3) Uani 1 1 d . . . . . H15C H 1.014642 0.345488 0.571064 0.032 Uiso 1 1 calc R U . . . H15D H 0.981381 0.252605 0.612296 0.032 Uiso 1 1 calc R U . . . C16B C 1.0301(4) 0.4513(12) 0.6418(4) 0.027(3) Uani 1 1 d . . . . . H16C H 1.065985 0.448018 0.632463 0.033 Uiso 1 1 calc R U . . . H16D H 1.027314 0.384898 0.673046 0.033 Uiso 1 1 calc R U . . . C17B C 1.0127(3) 0.6465(12) 0.6482(4) 0.024(3) Uani 1 1 d . . . . . H17B H 0.988575 0.648712 0.675574 0.029 Uiso 1 1 calc R U . . . C18B C 1.0578(3) 0.7713(12) 0.6631(4) 0.022(3) Uani 1 1 d . . . . . H18B H 1.084737 0.753206 0.638749 0.027 Uiso 1 1 calc R U . . . C19B C 1.0796(3) 0.7157(14) 0.7131(4) 0.028(3) Uani 1 1 d . . . . . H19C H 1.084681 0.584861 0.712990 0.034 Uiso 1 1 calc R U . . . H19D H 1.054402 0.742907 0.737909 0.034 Uiso 1 1 calc R U . . . C20B C 1.1305(4) 0.8054(14) 0.7294(4) 0.032(3) Uani 1 1 d . . . . . H20C H 1.142601 0.752855 0.761195 0.039 Uiso 1 1 calc R U . . . H20D H 1.124261 0.933816 0.734987 0.039 Uiso 1 1 calc R U . . . C21B C 1.1732(4) 0.7867(13) 0.6922(4) 0.032(3) Uani 1 1 d . . . . . H21B H 1.159147 0.828457 0.659392 0.038 Uiso 1 1 calc R U . . . C22B C 1.2199(4) 0.9033(13) 0.7060(4) 0.038(3) Uani 1 1 d . . . . . H22B H 1.246060 0.874445 0.681769 0.045 Uiso 1 1 calc R U . . . C23B C 1.2442(4) 0.8645(17) 0.7572(5) 0.060(4) Uani 1 1 d . . . . . H23D H 1.250015 0.735911 0.760723 0.090 Uiso 1 1 calc R U . . . H23E H 1.221434 0.904801 0.782478 0.090 Uiso 1 1 calc R U . . . H23F H 1.276607 0.927806 0.761084 0.090 Uiso 1 1 calc R U . . . C24B C 1.2080(4) 1.1044(13) 0.7000(4) 0.046(3) Uani 1 1 d . . . . . H24D H 1.192443 1.126089 0.667095 0.068 Uiso 1 1 calc R U . . . H24E H 1.239541 1.172996 0.703998 0.068 Uiso 1 1 calc R U . . . H24F H 1.184516 1.141398 0.724967 0.068 Uiso 1 1 calc R U . . . C25B C 1.1876(4) 0.5904(13) 0.6868(4) 0.040(3) Uani 1 1 d . . . . . H25C H 1.208617 0.553076 0.716134 0.048 Uiso 1 1 calc R U . . . H25D H 1.156343 0.517115 0.685557 0.048 Uiso 1 1 calc R U . . . C26B C 1.2164(4) 0.5560(16) 0.6414(4) 0.057(4) Uani 1 1 d . . . . . H26D H 1.195279 0.588386 0.612200 0.085 Uiso 1 1 calc R U . . . H26E H 1.225325 0.429309 0.639832 0.085 Uiso 1 1 calc R U . . . H26F H 1.247478 0.627968 0.642527 0.085 Uiso 1 1 calc R U . . . C27B C 1.0439(4) 0.9699(12) 0.6627(4) 0.041(3) Uani 1 1 d . . . . . H27D H 1.033481 1.006385 0.629163 0.062 Uiso 1 1 calc R U . . . H27E H 1.073366 1.040232 0.674307 0.062 Uiso 1 1 calc R U . . . H27F H 1.015814 0.989961 0.684540 0.062 Uiso 1 1 calc R U . . . C28B C 1.0167(4) 0.7227(14) 0.5573(4) 0.036(3) Uani 1 1 d . . . . . H28D H 0.997879 0.706111 0.525699 0.053 Uiso 1 1 calc R U . . . H28E H 1.045368 0.639480 0.559540 0.053 Uiso 1 1 calc R U . . . H28F H 1.029410 0.845426 0.559561 0.053 Uiso 1 1 calc R U . . . C29B C 0.8724(3) 0.7034(15) 0.4510(3) 0.038(3) Uani 1 1 d . . . . . H29D H 0.906113 0.648457 0.450112 0.056 Uiso 1 1 calc R U . . . H29E H 0.876038 0.833309 0.452935 0.056 Uiso 1 1 calc R U . . . H29F H 0.852355 0.671519 0.421116 0.056 Uiso 1 1 calc R U . . . O1C O 0.6723(2) 0.8437(9) 0.3810(3) 0.0336(19) Uani 1 1 d . . . . . H1C H 0.660861 0.890623 0.406300 0.040 Uiso 1 1 calc R U . . . C1C C 0.6332(4) 0.8452(13) 0.3413(4) 0.030(3) Uani 1 1 d . . . . . H1CO H 0.600882 0.890702 0.354482 0.036 Uiso 1 1 calc R U . . . C2C C 0.6250(4) 0.6567(13) 0.3232(4) 0.032(3) Uani 1 1 d . . . . . H2CA H 0.614441 0.579951 0.350535 0.038 Uiso 1 1 calc R U . . . H2CB H 0.656931 0.608434 0.310810 0.038 Uiso 1 1 calc R U . . . C3C C 0.5832(4) 0.6574(13) 0.2812(4) 0.030(3) Uani 1 1 d . . . . . H3CA H 0.578080 0.533740 0.269234 0.036 Uiso 1 1 calc R U . . . H3CB H 0.550899 0.697568 0.294886 0.036 Uiso 1 1 calc R U . . . C4C C 0.5950(4) 0.7773(13) 0.2373(4) 0.025(3) Uani 1 1 d . . . . . C5C C 0.6099(4) 0.9617(14) 0.2571(4) 0.026(3) Uani 1 1 d . . . . . C6C C 0.6486(4) 0.9658(13) 0.3001(4) 0.032(3) Uani 1 1 d . . . . . H6CA H 0.681989 0.927607 0.288699 0.039 Uiso 1 1 calc R U . . . H6CB H 0.652013 1.089504 0.312565 0.039 Uiso 1 1 calc R U . . . C7C C 0.5956(4) 1.1148(15) 0.2355(4) 0.038(3) Uani 1 1 d . . . . . H7C H 0.609794 1.223145 0.247861 0.046 Uiso 1 1 calc R U . . . C8C C 0.5580(4) 1.1223(13) 0.1926(4) 0.029(3) Uani 1 1 d . . . . . H8CA H 0.570187 1.209593 0.168430 0.035 Uiso 1 1 calc R U . . . H8CB H 0.525317 1.166824 0.204194 0.035 Uiso 1 1 calc R U . . . C9C C 0.5486(4) 0.9436(13) 0.1662(4) 0.024(3) Uani 1 1 d . . . . . H9C H 0.577364 0.920521 0.144299 0.029 Uiso 1 1 calc R U . . . C10C C 0.5468(4) 0.7931(13) 0.2036(4) 0.026(3) Uani 1 1 d . . . . . H10C H 0.518815 0.824781 0.225689 0.032 Uiso 1 1 calc R U . . . C11C C 0.5305(4) 0.6144(13) 0.1786(4) 0.036(3) Uani 1 1 d . . . . . H11E H 0.558678 0.570922 0.158880 0.043 Uiso 1 1 calc R U . . . H11F H 0.524806 0.524742 0.204507 0.043 Uiso 1 1 calc R U . . . C12C C 0.4828(4) 0.6289(12) 0.1453(4) 0.031(3) Uani 1 1 d . . . . . H12E H 0.453468 0.655247 0.165657 0.037 Uiso 1 1 calc R U . . . H12F H 0.476345 0.513022 0.128727 0.037 Uiso 1 1 calc R U . . . C13C C 0.4874(4) 0.7778(13) 0.1056(4) 0.028(3) Uani 1 1 d . . . . . C14C C 0.4999(4) 0.9504(12) 0.1348(4) 0.024(3) Uani 1 1 d . . . . . H14C H 0.471834 0.967397 0.157910 0.029 Uiso 1 1 calc R U . . . C15C C 0.4930(4) 1.0973(14) 0.0950(4) 0.039(3) Uani 1 1 d . . . . . H15E H 0.486570 1.214964 0.110005 0.046 Uiso 1 1 calc R U . . . H15F H 0.523190 1.105847 0.074745 0.046 Uiso 1 1 calc R U . . . C16C C 0.4462(4) 1.0314(13) 0.0641(4) 0.034(3) Uani 1 1 d . . . . . H16E H 0.452218 1.042382 0.028568 0.040 Uiso 1 1 calc R U . . . H16F H 0.416050 1.103460 0.071517 0.040 Uiso 1 1 calc R U . . . C17C C 0.4374(4) 0.8306(13) 0.0780(4) 0.031(3) Uani 1 1 d . . . . . H17C H 0.410004 0.827220 0.102212 0.038 Uiso 1 1 calc R U . . . C18C C 0.4190(4) 0.7236(14) 0.0329(4) 0.034(3) Uani 1 1 d . . . . . H18C H 0.444473 0.737522 0.007082 0.040 Uiso 1 1 calc R U . . . C19C C 0.3677(4) 0.7985(15) 0.0121(4) 0.037(3) Uani 1 1 d . . . . . H19E H 0.339658 0.743542 0.029768 0.045 Uiso 1 1 calc R U . . . H19F H 0.366677 0.928862 0.017795 0.045 Uiso 1 1 calc R U . . . C20C C 0.3601(4) 0.7612(16) -0.0430(4) 0.046(3) Uani 1 1 d . . . . . H20E H 0.368368 0.634537 -0.049060 0.055 Uiso 1 1 calc R U . . . H20F H 0.384361 0.835007 -0.060853 0.055 Uiso 1 1 calc R U . . . C21C C 0.3062(5) 0.7986(17) -0.0644(5) 0.055(4) Uani 1 1 d . . . . . H21C H 0.283254 0.707099 -0.050603 0.066 Uiso 1 1 calc R U . . . C22C C 0.2857(5) 0.982(2) -0.0508(6) 0.082(5) Uani 1 1 d . . . . . H22C H 0.284939 0.986641 -0.014081 0.099 Uiso 1 1 calc R U . . . C23C C 0.3197(6) 1.139(2) -0.0675(6) 0.127(7) Uani 1 1 d . . . . . H23G H 0.331401 1.114708 -0.100565 0.191 Uiso 1 1 calc R U . . . H23H H 0.349048 1.151896 -0.044405 0.191 Uiso 1 1 calc R U . . . H23I H 0.299891 1.249882 -0.068121 0.191 Uiso 1 1 calc R U . . . C24C C 0.2309(5) 1.005(3) -0.0716(6) 0.146(9) Uani 1 1 d . . . . . H24G H 0.231199 1.034752 -0.106679 0.219 Uiso 1 1 calc R U . . . H24H H 0.214519 1.102257 -0.053943 0.219 Uiso 1 1 calc R U . . . H24I H 0.211923 0.894446 -0.067274 0.219 Uiso 1 1 calc R U . . . C25C C 0.3040(5) 0.775(2) -0.1206(6) 0.077(5) Uani 1 1 d . . . . . H25E H 0.269900 0.809907 -0.133849 0.092 Uiso 1 1 calc R U . . . H25F H 0.329053 0.855872 -0.134954 0.092 Uiso 1 1 calc R U . . . C26C C 0.3145(5) 0.592(2) -0.1361(5) 0.092(5) Uani 1 1 d . . . . . H26G H 0.294520 0.508447 -0.117011 0.138 Uiso 1 1 calc R U . . . H26H H 0.350706 0.566094 -0.130301 0.138 Uiso 1 1 calc R U . . . H26I H 0.305250 0.578458 -0.171180 0.138 Uiso 1 1 calc R U . . . C27C C 0.4128(4) 0.5207(13) 0.0433(4) 0.046(3) Uani 1 1 d . . . . . H27G H 0.393846 0.464658 0.015605 0.069 Uiso 1 1 calc R U . . . H27H H 0.394231 0.504479 0.073460 0.069 Uiso 1 1 calc R U . . . H27I H 0.446351 0.465329 0.047488 0.069 Uiso 1 1 calc R U . . . C28C C 0.5286(4) 0.7271(15) 0.0691(4) 0.043(3) Uani 1 1 d . . . . . H28G H 0.520537 0.610563 0.054368 0.065 Uiso 1 1 calc R U . . . H28H H 0.561807 0.721332 0.086702 0.065 Uiso 1 1 calc R U . . . H28I H 0.529526 0.817353 0.043040 0.065 Uiso 1 1 calc R U . . . C29C C 0.6388(4) 0.6947(15) 0.2100(4) 0.042(3) Uani 1 1 d . . . . . H29G H 0.634747 0.564828 0.208823 0.064 Uiso 1 1 calc R U . . . H29H H 0.671095 0.724494 0.227307 0.064 Uiso 1 1 calc R U . . . H29I H 0.638611 0.742036 0.176383 0.064 Uiso 1 1 calc R U . . . O1D O 0.5560(2) 0.1467(9) 0.4004(3) 0.039(2) Uani 1 1 d . . . . . H1DO H 0.539669 0.165602 0.425697 0.047 Uiso 1 1 calc R U . . . C1D C 0.5226(4) 0.1601(14) 0.3577(4) 0.034(3) Uani 1 1 d . . . . . H1D H 0.542554 0.129034 0.328463 0.041 Uiso 1 1 calc R U . . . C2D C 0.5023(4) 0.3429(13) 0.3501(4) 0.031(3) Uani 1 1 d . . . . . H2DA H 0.530769 0.429037 0.349731 0.037 Uiso 1 1 calc R U . . . H2DB H 0.480740 0.374979 0.377616 0.037 Uiso 1 1 calc R U . . . C3D C 0.4712(4) 0.3542(14) 0.3016(4) 0.034(3) Uani 1 1 d . . . . . H3DA H 0.493322 0.325088 0.274246 0.041 Uiso 1 1 calc R U . . . H3DB H 0.459124 0.478318 0.296773 0.041 Uiso 1 1 calc R U . . . C4D C 0.4253(4) 0.2283(12) 0.2993(4) 0.022(3) Uani 1 1 d . . . . . C5D C 0.4435(4) 0.0404(14) 0.3146(4) 0.033(3) Uani 1 1 d . . . . . C6D C 0.4784(4) 0.0287(13) 0.3595(4) 0.034(3) Uani 1 1 d . . . . . H6DA H 0.492039 -0.094086 0.362457 0.040 Uiso 1 1 calc R U . . . H6DB H 0.459012 0.053470 0.389057 0.040 Uiso 1 1 calc R U . . . C7D C 0.4260(4) -0.1066(14) 0.2925(4) 0.037(3) Uani 1 1 d . . . . . H7D H 0.436154 -0.218564 0.306078 0.045 Uiso 1 1 calc R U . . . C8D C 0.3916(4) -0.1060(13) 0.2478(4) 0.033(3) Uani 1 1 d . . . . . H8DA H 0.366207 -0.202089 0.251182 0.040 Uiso 1 1 calc R U . . . H8DB H 0.411766 -0.135622 0.219095 0.040 Uiso 1 1 calc R U . . . C9D C 0.3636(3) 0.0667(12) 0.2371(4) 0.023(3) Uani 1 1 d . . . . . H9D H 0.336111 0.077508 0.261093 0.028 Uiso 1 1 calc R U . . . C10D C 0.4011(3) 0.2245(12) 0.2465(4) 0.022(3) Uani 1 1 d . . . . . H10D H 0.429682 0.203756 0.224248 0.027 Uiso 1 1 calc R U . . . C11D C 0.3778(4) 0.4018(12) 0.2308(4) 0.028(3) Uani 1 1 d . . . . . H11G H 0.405008 0.492951 0.231143 0.034 Uiso 1 1 calc R U . . . H11H H 0.353201 0.437874 0.255392 0.034 Uiso 1 1 calc R U . . . C12D C 0.3505(4) 0.4004(12) 0.1792(4) 0.033(3) Uani 1 1 d . . . . . H12G H 0.333563 0.516828 0.173290 0.039 Uiso 1 1 calc R U . . . H12H H 0.375922 0.384682 0.153830 0.039 Uiso 1 1 calc R U . . . C13D C 0.3107(3) 0.2505(13) 0.1739(4) 0.022(3) Uani 1 1 d . . . . . C14D C 0.3395(4) 0.0797(12) 0.1866(4) 0.024(3) Uani 1 1 d . . . . . H14D H 0.367867 0.073435 0.163500 0.029 Uiso 1 1 calc R U . . . C15D C 0.3019(4) -0.0640(13) 0.1700(4) 0.035(3) Uani 1 1 d . . . . . H15G H 0.278142 -0.090242 0.196275 0.043 Uiso 1 1 calc R U . . . H15H H 0.319866 -0.175247 0.161748 0.043 Uiso 1 1 calc R U . . . C16D C 0.2733(4) 0.0119(13) 0.1244(4) 0.038(3) Uani 1 1 d . . . . . H16G H 0.236189 -0.002115 0.127241 0.045 Uiso 1 1 calc R U . . . H16H H 0.283461 -0.050702 0.094333 0.045 Uiso 1 1 calc R U . . . C17D C 0.2876(4) 0.2128(14) 0.1220(4) 0.030(3) Uani 1 1 d . . . . . H17D H 0.315619 0.224065 0.098589 0.036 Uiso 1 1 calc R U . . . C18D C 0.2430(4) 0.3273(14) 0.1015(4) 0.033(3) Uani 1 1 d . . . . . H18D H 0.213401 0.307994 0.122605 0.040 Uiso 1 1 calc R U . . . C19D C 0.2277(4) 0.2707(15) 0.0486(4) 0.043(3) Uani 1 1 d . . . . . H19G H 0.231812 0.139953 0.045579 0.052 Uiso 1 1 calc R U . . . H19H H 0.250912 0.328006 0.025685 0.052 Uiso 1 1 calc R U . . . C20D C 0.1725(4) 0.3211(16) 0.0331(4) 0.049(3) Uani 1 1 d . . . . . H20G H 0.168233 0.319073 -0.003240 0.058 Uiso 1 1 calc R U . . . H20H H 0.165471 0.443961 0.044351 0.058 Uiso 1 1 calc R U . . . C21D C 0.1331(4) 0.1892(15) 0.0555(4) 0.047(3) Uani 1 1 d . . . . . H21D H 0.146844 0.155234 0.089146 0.056 Uiso 1 1 calc R U . . . C22D C 0.0811(5) 0.2704(18) 0.0615(5) 0.060(4) Uani 1 1 d . . . . . H22D H 0.058108 0.173772 0.072717 0.071 Uiso 1 1 calc R U . . . C23D C 0.0833(6) 0.4154(18) 0.1012(5) 0.090(5) Uani 1 1 d . . . . . H23J H 0.106605 0.509851 0.091697 0.135 Uiso 1 1 calc R U . . . H23K H 0.095319 0.363494 0.132643 0.135 Uiso 1 1 calc R U . . . H23L H 0.049313 0.465754 0.104522 0.135 Uiso 1 1 calc R U . . . C24D C 0.0575(5) 0.348(2) 0.0134(5) 0.089(6) Uani 1 1 d . . . . . H24J H 0.079449 0.442410 0.001423 0.134 Uiso 1 1 calc R U . . . H24K H 0.023959 0.397804 0.019553 0.134 Uiso 1 1 calc R U . . . H24L H 0.053902 0.253432 -0.011366 0.134 Uiso 1 1 calc R U . . . C25D C 0.1302(5) 0.0166(16) 0.0243(5) 0.067(4) Uani 1 1 d . . . . . H25G H 0.113005 0.043836 -0.007995 0.081 Uiso 1 1 calc R U . . . H25H H 0.165080 -0.023665 0.018076 0.081 Uiso 1 1 calc R U . . . C26D C 0.1020(6) -0.1336(18) 0.0485(5) 0.095(6) Uani 1 1 d . . . . . H26J H 0.065929 -0.103488 0.049229 0.143 Uiso 1 1 calc R U . . . H26K H 0.115935 -0.150680 0.082184 0.143 Uiso 1 1 calc R U . . . H26L H 0.106068 -0.243811 0.029651 0.143 Uiso 1 1 calc R U . . . C27D C 0.2550(4) 0.5273(14) 0.1007(5) 0.057(4) Uani 1 1 d . . . . . H27J H 0.227598 0.590588 0.082562 0.086 Uiso 1 1 calc R U . . . H27K H 0.287030 0.546566 0.084523 0.086 Uiso 1 1 calc R U . . . H27L H 0.258118 0.572499 0.134546 0.086 Uiso 1 1 calc R U . . . C28D C 0.2678(4) 0.2821(14) 0.2103(4) 0.039(3) Uani 1 1 d . . . . . H28J H 0.251956 0.398340 0.203632 0.059 Uiso 1 1 calc R U . . . H28K H 0.282179 0.279897 0.244199 0.059 Uiso 1 1 calc R U . . . H28L H 0.242182 0.187928 0.206131 0.059 Uiso 1 1 calc R U . . . C29D C 0.3874(3) 0.2919(15) 0.3375(4) 0.043(3) Uani 1 1 d . . . . . H29J H 0.381575 0.420342 0.333650 0.065 Uiso 1 1 calc R U . . . H29K H 0.401376 0.267316 0.370794 0.065 Uiso 1 1 calc R U . . . H29L H 0.355132 0.228175 0.332170 0.065 Uiso 1 1 calc R U . . . O1W O 0.5407(3) 0.1654(10) 0.5599(3) 0.043(2) Uani 1 1 d . . . . . H1W H 0.557552 0.258819 0.565421 0.052 Uiso 1 1 calc R U . . . O2W O 0.5120(3) 0.2390(12) 0.4842(3) 0.057(3) Uani 1 1 d . . . . . C1W C 0.5035(4) 0.1988(15) 0.5263(5) 0.040(3) Uani 1 1 d . . . . . C2W C 0.4512(3) 0.1826(15) 0.5455(4) 0.037(3) Uani 1 1 d . . . . . H2WA H 0.446430 0.277371 0.570208 0.044 Uiso 1 1 calc R U . . . H2WB H 0.448240 0.066170 0.562303 0.044 Uiso 1 1 calc R U . . . C3W C 0.4090(4) 0.1971(18) 0.5055(4) 0.060(4) Uani 1 1 d . . . . . H3WA H 0.411714 0.311740 0.488462 0.089 Uiso 1 1 calc R U . . . H3WB H 0.375973 0.189201 0.520430 0.089 Uiso 1 1 calc R U . . . H3WC H 0.412271 0.099679 0.481776 0.089 Uiso 1 1 calc R U . . . O3W O 0.6551(2) 0.1823(9) 0.4266(3) 0.0316(19) Uani 1 1 d D . . . . H3OA H 0.668(3) 0.267(8) 0.414(3) 0.038 Uiso 1 1 d D U . . . H3OB H 0.6278(17) 0.165(11) 0.413(3) 0.038 Uiso 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.037(4) 0.046(5) 0.021(5) 0.000(4) -0.004(4) 0.000(4) C1A 0.019(6) 0.034(7) 0.030(7) 0.006(6) -0.003(5) -0.001(5) C2A 0.030(6) 0.020(6) 0.024(7) 0.002(5) 0.009(6) 0.005(5) C3A 0.036(7) 0.015(6) 0.023(7) 0.008(5) 0.012(6) 0.010(5) C4A 0.027(6) 0.015(6) 0.017(6) 0.004(5) 0.007(5) -0.002(5) C5A 0.025(6) 0.021(7) 0.019(7) 0.002(5) -0.004(5) 0.005(5) C6A 0.035(7) 0.023(6) 0.032(8) 0.012(6) 0.006(6) 0.005(5) C7A 0.027(6) 0.030(7) 0.026(8) 0.000(6) 0.008(6) 0.004(6) C8A 0.041(7) 0.010(6) 0.026(7) -0.007(5) 0.018(6) 0.002(5) C9A 0.029(6) 0.017(6) 0.024(7) 0.002(5) 0.015(5) 0.002(5) C10A 0.030(6) 0.010(6) 0.031(7) 0.005(5) 0.003(6) -0.001(5) C11A 0.035(7) 0.018(6) 0.034(8) 0.004(5) -0.001(6) 0.004(5) C12A 0.027(7) 0.021(6) 0.048(8) 0.010(6) -0.003(6) 0.004(5) C13A 0.025(6) 0.019(6) 0.023(7) 0.006(5) 0.007(5) 0.000(5) C14A 0.018(6) 0.027(7) 0.026(7) -0.004(5) 0.009(5) -0.002(5) C15A 0.035(7) 0.024(7) 0.041(8) -0.003(6) 0.002(6) 0.008(5) C16A 0.032(7) 0.026(7) 0.035(8) -0.011(6) 0.003(6) -0.010(5) C17A 0.022(6) 0.025(7) 0.036(8) -0.011(5) 0.000(6) 0.000(5) C18A 0.023(6) 0.040(8) 0.032(8) 0.001(6) 0.006(6) -0.001(6) C19A 0.032(7) 0.038(7) 0.028(8) -0.001(6) -0.008(6) -0.008(6) C20A 0.035(7) 0.054(9) 0.041(9) 0.000(7) -0.007(6) -0.003(6) C21A 0.034(7) 0.044(8) 0.041(8) 0.001(7) -0.013(6) -0.010(6) C22A 0.033(8) 0.092(12) 0.070(11) -0.010(9) -0.003(7) -0.007(8) C23A 0.046(9) 0.086(12) 0.088(12) 0.013(10) 0.008(8) 0.020(8) C24A 0.047(9) 0.120(13) 0.081(12) 0.020(10) -0.001(8) -0.009(9) C25A 0.053(9) 0.080(11) 0.056(10) -0.007(9) 0.005(7) -0.012(8) C26A 0.109(12) 0.062(10) 0.080(12) 0.000(9) 0.017(10) -0.018(9) C27A 0.030(7) 0.047(8) 0.051(9) -0.004(7) -0.018(6) 0.004(6) C28A 0.038(7) 0.049(8) 0.028(7) 0.015(6) 0.008(6) -0.002(6) C29A 0.031(6) 0.032(6) 0.022(7) 0.002(5) 0.015(5) -0.010(5) O1B 0.031(4) 0.021(4) 0.042(5) 0.002(4) -0.013(4) -0.002(3) C1B 0.020(6) 0.022(6) 0.027(7) 0.004(5) 0.001(5) 0.005(5) C2B 0.018(6) 0.017(6) 0.041(8) 0.003(5) 0.002(5) -0.003(5) C3B 0.028(6) 0.016(6) 0.028(7) -0.002(5) 0.006(6) 0.008(5) C4B 0.021(6) 0.011(6) 0.025(7) 0.008(5) 0.005(5) -0.004(5) C5B 0.022(6) 0.022(6) 0.044(8) -0.010(6) -0.009(6) 0.005(6) C6B 0.037(7) 0.011(6) 0.034(8) 0.003(5) -0.007(6) -0.004(5) C7B 0.023(6) 0.015(6) 0.056(9) -0.009(6) -0.001(6) -0.002(5) C8B 0.019(6) 0.012(6) 0.039(8) -0.004(5) 0.005(5) 0.002(5) C9B 0.019(6) 0.009(6) 0.027(7) 0.003(5) 0.012(5) 0.001(4) C10B 0.031(6) 0.013(6) 0.026(7) 0.004(5) 0.003(6) 0.003(5) C11B 0.035(7) 0.013(6) 0.043(8) -0.001(6) -0.002(6) -0.002(5) C12B 0.026(6) 0.011(6) 0.037(8) -0.001(5) -0.016(6) 0.004(5) C13B 0.014(5) 0.017(6) 0.025(7) 0.008(5) 0.013(5) 0.001(5) C14B 0.020(6) 0.010(6) 0.030(7) -0.002(5) 0.006(5) 0.004(5) C15B 0.017(6) 0.023(6) 0.041(8) 0.004(6) -0.003(5) 0.006(5) C16B 0.033(7) 0.011(6) 0.039(8) -0.001(5) -0.005(6) -0.002(5) C17B 0.015(6) 0.020(6) 0.037(8) 0.003(5) -0.001(5) 0.000(5) C18B 0.022(6) 0.021(6) 0.023(7) 0.003(5) -0.004(5) -0.002(5) C19B 0.025(6) 0.032(7) 0.026(7) 0.010(6) -0.008(5) 0.001(5) C20B 0.039(7) 0.024(6) 0.033(8) -0.002(6) -0.008(6) 0.003(6) C21B 0.025(6) 0.026(7) 0.044(8) -0.001(6) -0.009(6) -0.010(5) C22B 0.051(8) 0.032(8) 0.030(8) 0.007(6) -0.004(6) 0.002(6) C23B 0.049(8) 0.063(9) 0.067(11) 0.016(8) -0.014(8) -0.024(7) C24B 0.046(8) 0.031(7) 0.059(9) 0.006(7) -0.005(7) -0.011(6) C25B 0.038(7) 0.021(7) 0.061(9) 0.005(6) 0.005(7) 0.004(6) C26B 0.054(8) 0.054(9) 0.065(10) 0.000(8) 0.023(8) 0.002(7) C27B 0.048(8) 0.023(7) 0.052(9) -0.008(6) -0.016(7) -0.006(6) C28B 0.039(7) 0.037(7) 0.030(7) 0.014(6) -0.006(6) -0.009(6) C29B 0.018(6) 0.072(9) 0.023(7) 0.009(6) -0.002(5) -0.013(6) O1C 0.033(4) 0.039(5) 0.028(5) 0.000(4) -0.005(4) 0.005(4) C1C 0.016(6) 0.024(7) 0.049(9) 0.008(6) -0.010(6) 0.007(5) C2C 0.038(7) 0.016(6) 0.042(8) 0.003(6) 0.006(6) -0.004(5) C3C 0.041(7) 0.019(6) 0.030(7) 0.000(6) -0.009(6) 0.000(5) C4C 0.035(7) 0.017(6) 0.024(7) 0.010(5) 0.012(6) 0.006(5) C5C 0.029(6) 0.030(7) 0.019(7) 0.004(6) -0.002(5) -0.001(6) C6C 0.038(7) 0.015(6) 0.045(8) 0.001(6) 0.003(6) -0.003(5) C7C 0.048(8) 0.030(7) 0.037(8) 0.005(6) 0.008(7) 0.007(6) C8C 0.035(7) 0.030(7) 0.023(7) 0.006(5) 0.008(6) 0.005(5) C9C 0.037(7) 0.020(6) 0.016(7) 0.006(5) 0.008(5) 0.010(5) C10C 0.038(7) 0.020(6) 0.021(7) -0.004(5) -0.002(6) 0.010(5) C11C 0.059(8) 0.022(7) 0.025(7) 0.001(5) -0.010(6) 0.011(6) C12C 0.051(7) 0.011(6) 0.030(7) 0.007(5) -0.012(6) 0.009(5) C13C 0.038(7) 0.029(7) 0.017(7) -0.002(5) 0.007(6) 0.011(6) C14C 0.034(7) 0.015(6) 0.024(7) 0.007(5) 0.000(6) 0.004(5) C15C 0.045(7) 0.033(7) 0.038(8) 0.014(6) 0.001(6) 0.003(6) C16C 0.044(7) 0.031(7) 0.026(7) 0.009(6) -0.002(6) -0.004(6) C17C 0.037(7) 0.028(7) 0.030(8) 0.000(6) 0.004(6) -0.002(6) C18C 0.036(7) 0.043(8) 0.021(7) 0.004(6) -0.010(6) 0.001(6) C19C 0.047(8) 0.044(8) 0.019(8) 0.001(6) -0.003(6) -0.004(6) C20C 0.044(8) 0.052(8) 0.040(9) -0.002(7) -0.011(7) 0.005(7) C21C 0.059(9) 0.061(10) 0.043(10) 0.001(8) -0.006(8) 0.014(8) C22C 0.058(10) 0.105(14) 0.082(13) -0.014(11) -0.006(9) 0.028(10) C23C 0.170(17) 0.081(13) 0.137(17) 0.065(12) 0.081(14) 0.008(13) C24C 0.079(13) 0.25(3) 0.111(16) -0.059(16) -0.029(11) 0.074(15) C25C 0.070(10) 0.073(12) 0.085(14) -0.001(10) -0.024(9) -0.002(9) C26C 0.097(12) 0.089(13) 0.088(13) -0.015(11) -0.017(10) 0.023(10) C27C 0.069(9) 0.030(7) 0.038(9) -0.004(6) -0.007(7) 0.015(7) C28C 0.036(7) 0.053(8) 0.042(8) -0.021(7) 0.002(6) 0.007(6) C29C 0.043(7) 0.049(8) 0.036(8) -0.008(6) 0.004(6) 0.020(6) O1D 0.032(4) 0.052(5) 0.034(5) -0.001(4) 0.002(4) 0.008(4) C1D 0.019(6) 0.036(7) 0.048(9) -0.002(6) 0.001(6) 0.001(6) C2D 0.028(7) 0.026(7) 0.037(8) 0.002(6) -0.002(6) -0.004(5) C3D 0.036(7) 0.028(7) 0.037(8) 0.003(6) -0.003(6) -0.006(6) C4D 0.029(6) 0.013(6) 0.027(7) -0.002(5) 0.008(5) 0.008(5) C5D 0.031(7) 0.020(7) 0.047(9) 0.005(6) -0.001(6) 0.003(6) C6D 0.040(7) 0.023(6) 0.037(8) 0.001(6) -0.003(6) 0.004(6) C7D 0.044(8) 0.021(7) 0.048(9) 0.010(6) 0.010(7) 0.004(6) C8D 0.034(7) 0.024(7) 0.042(9) -0.003(6) 0.005(6) 0.003(6) C9D 0.022(6) 0.013(6) 0.036(8) -0.009(5) 0.002(6) 0.005(5) C10D 0.025(6) 0.015(6) 0.028(7) -0.003(5) 0.012(5) 0.005(5) C11D 0.026(6) 0.016(6) 0.041(8) -0.007(5) -0.010(6) -0.003(5) C12D 0.039(7) 0.014(6) 0.045(9) -0.003(5) -0.004(6) -0.007(5) C13D 0.015(6) 0.031(7) 0.022(7) 0.003(5) 0.010(5) 0.000(5) C14D 0.031(6) 0.009(6) 0.032(8) -0.009(5) 0.002(6) -0.005(5) C15D 0.043(7) 0.013(6) 0.050(9) -0.008(6) -0.002(6) -0.003(6) C16D 0.039(7) 0.021(7) 0.052(9) -0.005(6) -0.006(6) -0.003(6) C17D 0.028(6) 0.033(7) 0.029(7) -0.007(6) -0.001(5) -0.002(6) C18D 0.032(7) 0.040(8) 0.028(8) -0.011(6) -0.003(6) -0.012(6) C19D 0.049(8) 0.048(8) 0.032(8) 0.002(6) -0.005(6) 0.003(6) C20D 0.055(8) 0.047(8) 0.043(9) 0.001(7) -0.005(7) -0.006(7) C21D 0.057(9) 0.037(8) 0.046(9) -0.006(7) -0.002(7) 0.002(7) C22D 0.070(10) 0.063(10) 0.045(10) 0.007(8) -0.001(8) 0.001(8) C23D 0.132(14) 0.080(12) 0.060(12) -0.015(9) 0.021(10) 0.013(11) C24D 0.047(9) 0.150(16) 0.070(12) 0.020(11) -0.005(8) 0.030(10) C25D 0.069(10) 0.051(9) 0.083(12) 0.001(9) 0.008(9) -0.013(8) C26D 0.154(15) 0.067(11) 0.067(12) 0.002(9) 0.019(11) -0.036(11) C27D 0.057(9) 0.041(8) 0.071(10) 0.004(7) -0.025(7) 0.003(7) C28D 0.041(7) 0.042(7) 0.036(8) -0.006(6) 0.004(6) 0.007(6) C29D 0.024(6) 0.075(9) 0.031(8) -0.008(7) 0.006(6) 0.024(6) O1W 0.035(5) 0.047(5) 0.046(6) -0.001(4) -0.007(4) -0.012(4) O2W 0.046(5) 0.093(7) 0.034(6) 0.009(5) 0.008(5) 0.001(5) C1W 0.035(8) 0.029(7) 0.058(10) -0.010(7) 0.016(8) -0.009(6) C2W 0.033(7) 0.040(7) 0.037(8) -0.014(6) 0.009(6) -0.005(6) C3W 0.028(7) 0.080(10) 0.070(10) 0.005(8) -0.016(7) 0.004(7) O3W 0.030(5) 0.028(5) 0.037(5) -0.005(4) -0.003(4) -0.014(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A O1A H1AO 109.5 . . ? O1A C1A C2A 111.1(8) . . ? O1A C1A C6A 108.0(8) . . ? C2A C1A C6A 110.2(8) . . ? O1A C1A H1A 109.2 . . ? C2A C1A H1A 109.2 . . ? C6A C1A H1A 109.2 . . ? C1A C2A C3A 108.6(8) . . ? C1A C2A H2AA 110.0 . . ? C3A C2A H2AA 110.0 . . ? C1A C2A H2AB 110.0 . . ? C3A C2A H2AB 110.0 . . ? H2AA C2A H2AB 108.3 . . ? C2A C3A C4A 114.7(8) . . ? C2A C3A H3AA 108.6 . . ? C4A C3A H3AA 108.6 . . ? C2A C3A H3AB 108.6 . . ? C4A C3A H3AB 108.6 . . ? H3AA C3A H3AB 107.6 . . ? C5A C4A C29A 109.4(7) . . ? C5A C4A C10A 108.9(7) . . ? C29A C4A C10A 111.3(8) . . ? C5A C4A C3A 108.1(8) . . ? C29A C4A C3A 109.2(8) . . ? C10A C4A C3A 109.9(8) . . ? C7A C5A C6A 120.1(9) . . ? C7A C5A C4A 124.2(10) . . ? C6A C5A C4A 115.3(8) . . ? C5A C6A C1A 111.6(8) . . ? C5A C6A H6AA 109.3 . . ? C1A C6A H6AA 109.3 . . ? C5A C6A H6AB 109.3 . . ? C1A C6A H6AB 109.3 . . ? H6AA C6A H6AB 108.0 . . ? C5A C7A C8A 124.2(10) . . ? C5A C7A H7A 117.9 . . ? C8A C7A H7A 117.9 . . ? C7A C8A C9A 113.0(8) . . ? C7A C8A H8AA 109.0 . . ? C9A C8A H8AA 109.0 . . ? C7A C8A H8AB 109.0 . . ? C9A C8A H8AB 109.0 . . ? H8AA C8A H8AB 107.8 . . ? C8A C9A C14A 111.3(8) . . ? C8A C9A C10A 109.0(8) . . ? C14A C9A C10A 109.7(8) . . ? C8A C9A H9A 108.9 . . ? C14A C9A H9A 108.9 . . ? C10A C9A H9A 108.9 . . ? C11A C10A C4A 113.4(8) . . ? C11A C10A C9A 113.2(8) . . ? C4A C10A C9A 112.4(8) . . ? C11A C10A H10A 105.7 . . ? C4A C10A H10A 105.7 . . ? C9A C10A H10A 105.7 . . ? C10A C11A C12A 113.5(8) . . ? C10A C11A H11A 108.9 . . ? C12A C11A H11A 108.9 . . ? C10A C11A H11B 108.9 . . ? C12A C11A H11B 108.9 . . ? H11A C11A H11B 107.7 . . ? C13A C12A C11A 111.6(8) . . ? C13A C12A H12A 109.3 . . ? C11A C12A H12A 109.3 . . ? C13A C12A H12B 109.3 . . ? C11A C12A H12B 109.3 . . ? H12A C12A H12B 108.0 . . ? C14A C13A C12A 105.6(8) . . ? C14A C13A C28A 113.6(8) . . ? C12A C13A C28A 112.2(8) . . ? C14A C13A C17A 100.1(7) . . ? C12A C13A C17A 115.0(8) . . ? C28A C13A C17A 109.7(9) . . ? C15A C14A C9A 118.3(8) . . ? C15A C14A C13A 103.4(8) . . ? C9A C14A C13A 114.7(8) . . ? C15A C14A H14A 106.6 . . ? C9A C14A H14A 106.6 . . ? C13A C14A H14A 106.6 . . ? C14A C15A C16A 103.9(8) . . ? C14A C15A H15A 111.0 . . ? C16A C15A H15A 111.0 . . ? C14A C15A H15B 111.0 . . ? C16A C15A H15B 111.0 . . ? H15A C15A H15B 109.0 . . ? C15A C16A C17A 106.9(8) . . ? C15A C16A H16A 110.3 . . ? C17A C16A H16A 110.3 . . ? C15A C16A H16B 110.3 . . ? C17A C16A H16B 110.3 . . ? H16A C16A H16B 108.6 . . ? C18A C17A C16A 112.5(9) . . ? C18A C17A C13A 119.3(8) . . ? C16A C17A C13A 103.3(7) . . ? C18A C17A H17A 107.0 . . ? C16A C17A H17A 107.0 . . ? C13A C17A H17A 107.0 . . ? C27A C18A C17A 113.7(9) . . ? C27A C18A C19A 108.3(8) . . ? C17A C18A C19A 110.5(8) . . ? C27A C18A H18A 108.0 . . ? C17A C18A H18A 108.0 . . ? C19A C18A H18A 108.0 . . ? C20A C19A C18A 114.8(9) . . ? C20A C19A H19A 108.6 . . ? C18A C19A H19A 108.6 . . ? C20A C19A H19B 108.6 . . ? C18A C19A H19B 108.6 . . ? H19A C19A H19B 107.5 . . ? C19A C20A C21A 115.1(9) . . ? C19A C20A H20A 108.5 . . ? C21A C20A H20A 108.5 . . ? C19A C20A H20B 108.5 . . ? C21A C20A H20B 108.5 . . ? H20A C20A H20B 107.5 . . ? C22A C21A C20A 112.6(10) . . ? C22A C21A C25A 112.2(10) . . ? C20A C21A C25A 111.3(10) . . ? C22A C21A H21A 106.8 . . ? C20A C21A H21A 106.8 . . ? C25A C21A H21A 106.8 . . ? C23A C22A C21A 112.6(11) . . ? C23A C22A C24A 108.4(11) . . ? C21A C22A C24A 111.9(11) . . ? C23A C22A H22A 107.9 . . ? C21A C22A H22A 107.9 . . ? C24A C22A H22A 107.9 . . ? C22A C23A H23A 109.5 . . ? C22A C23A H23B 109.5 . . ? H23A C23A H23B 109.5 . . ? C22A C23A H23C 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C22A C24A H24A 109.5 . . ? C22A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C22A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C26A C25A C21A 116.0(11) . . ? C26A C25A H25A 108.3 . . ? C21A C25A H25A 108.3 . . ? C26A C25A H25B 108.3 . . ? C21A C25A H25B 108.3 . . ? H25A C25A H25B 107.4 . . ? C25A C26A H26A 109.5 . . ? C25A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C25A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C18A C27A H27A 109.5 . . ? C18A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C18A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C13A C28A H28A 109.5 . . ? C13A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C13A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C4A C29A H29A 109.5 . . ? C4A C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C4A C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C1B O1B H1BO 109.5 . . ? O1B C1B C2B 112.6(8) . . ? O1B C1B C6B 108.1(8) . . ? C2B C1B C6B 111.1(8) . . ? O1B C1B H1B 108.3 . . ? C2B C1B H1B 108.3 . . ? C6B C1B H1B 108.3 . . ? C1B C2B C3B 109.3(8) . . ? C1B C2B H2BA 109.8 . . ? C3B C2B H2BA 109.8 . . ? C1B C2B H2BB 109.8 . . ? C3B C2B H2BB 109.8 . . ? H2BA C2B H2BB 108.3 . . ? C2B C3B C4B 115.2(8) . . ? C2B C3B H3BA 108.5 . . ? C4B C3B H3BA 108.5 . . ? C2B C3B H3BB 108.5 . . ? C4B C3B H3BB 108.5 . . ? H3BA C3B H3BB 107.5 . . ? C5B C4B C10B 110.2(8) . . ? C5B C4B C3B 107.5(7) . . ? C10B C4B C3B 110.2(8) . . ? C5B C4B C29B 109.1(8) . . ? C10B C4B C29B 112.0(7) . . ? C3B C4B C29B 107.7(8) . . ? C7B C5B C6B 119.8(9) . . ? C7B C5B C4B 122.8(9) . . ? C6B C5B C4B 116.5(9) . . ? C5B C6B C1B 112.6(8) . . ? C5B C6B H6BA 109.1 . . ? C1B C6B H6BA 109.1 . . ? C5B C6B H6BB 109.1 . . ? C1B C6B H6BB 109.1 . . ? H6BA C6B H6BB 107.8 . . ? C5B C7B C8B 123.7(9) . . ? C5B C7B H7B 118.1 . . ? C8B C7B H7B 118.1 . . ? C7B C8B C9B 113.2(8) . . ? C7B C8B H8BA 108.9 . . ? C9B C8B H8BA 108.9 . . ? C7B C8B H8BB 108.9 . . ? C9B C8B H8BB 108.9 . . ? H8BA C8B H8BB 107.8 . . ? C8B C9B C14B 110.2(8) . . ? C8B C9B C10B 111.3(7) . . ? C14B C9B C10B 109.3(8) . . ? C8B C9B H9B 108.6 . . ? C14B C9B H9B 108.6 . . ? C10B C9B H9B 108.6 . . ? C11B C10B C4B 114.3(8) . . ? C11B C10B C9B 112.0(7) . . ? C4B C10B C9B 111.7(8) . . ? C11B C10B H10B 106.1 . . ? C4B C10B H10B 106.1 . . ? C9B C10B H10B 106.1 . . ? C10B C11B C12B 114.7(8) . . ? C10B C11B H11C 108.6 . . ? C12B C11B H11C 108.6 . . ? C10B C11B H11D 108.6 . . ? C12B C11B H11D 108.6 . . ? H11C C11B H11D 107.6 . . ? C13B C12B C11B 111.7(8) . . ? C13B C12B H12C 109.3 . . ? C11B C12B H12C 109.3 . . ? C13B C12B H12D 109.3 . . ? C11B C12B H12D 109.3 . . ? H12C C12B H12D 108.0 . . ? C28B C13B C12B 111.9(8) . . ? C28B C13B C14B 110.3(8) . . ? C12B C13B C14B 106.3(7) . . ? C28B C13B C17B 110.9(7) . . ? C12B C13B C17B 117.1(8) . . ? C14B C13B C17B 99.5(7) . . ? C15B C14B C9B 118.7(8) . . ? C15B C14B C13B 104.6(7) . . ? C9B C14B C13B 114.9(8) . . ? C15B C14B H14B 105.9 . . ? C9B C14B H14B 105.9 . . ? C13B C14B H14B 105.9 . . ? C14B C15B C16B 103.7(8) . . ? C14B C15B H15C 111.0 . . ? C16B C15B H15C 111.0 . . ? C14B C15B H15D 111.0 . . ? C16B C15B H15D 111.0 . . ? H15C C15B H15D 109.0 . . ? C15B C16B C17B 107.5(8) . . ? C15B C16B H16C 110.2 . . ? C17B C16B H16C 110.2 . . ? C15B C16B H16D 110.2 . . ? C17B C16B H16D 110.2 . . ? H16C C16B H16D 108.5 . . ? C16B C17B C18B 111.7(7) . . ? C16B C17B C13B 103.8(8) . . ? C18B C17B C13B 118.2(8) . . ? C16B C17B H17B 107.6 . . ? C18B C17B H17B 107.6 . . ? C13B C17B H17B 107.6 . . ? C19B C18B C27B 110.7(8) . . ? C19B C18B C17B 108.9(8) . . ? C27B C18B C17B 113.7(8) . . ? C19B C18B H18B 107.8 . . ? C27B C18B H18B 107.8 . . ? C17B C18B H18B 107.8 . . ? C18B C19B C20B 115.3(8) . . ? C18B C19B H19C 108.4 . . ? C20B C19B H19C 108.4 . . ? C18B C19B H19D 108.4 . . ? C20B C19B H19D 108.4 . . ? H19C C19B H19D 107.5 . . ? C19B C20B C21B 114.8(8) . . ? C19B C20B H20C 108.6 . . ? C21B C20B H20C 108.6 . . ? C19B C20B H20D 108.6 . . ? C21B C20B H20D 108.6 . . ? H20C C20B H20D 107.5 . . ? C25B C21B C22B 111.8(8) . . ? C25B C21B C20B 109.8(8) . . ? C22B C21B C20B 112.6(9) . . ? C25B C21B H21B 107.5 . . ? C22B C21B H21B 107.5 . . ? C20B C21B H21B 107.5 . . ? C23B C22B C21B 114.2(9) . . ? C23B C22B C24B 110.9(10) . . ? C21B C22B C24B 111.8(9) . . ? C23B C22B H22B 106.5 . . ? C21B C22B H22B 106.5 . . ? C24B C22B H22B 106.5 . . ? C22B C23B H23D 109.5 . . ? C22B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? C22B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? C22B C24B H24D 109.5 . . ? C22B C24B H24E 109.5 . . ? H24D C24B H24E 109.5 . . ? C22B C24B H24F 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C26B C25B C21B 112.3(9) . . ? C26B C25B H25C 109.1 . . ? C21B C25B H25C 109.1 . . ? C26B C25B H25D 109.1 . . ? C21B C25B H25D 109.1 . . ? H25C C25B H25D 107.9 . . ? C25B C26B H26D 109.5 . . ? C25B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C25B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C18B C27B H27D 109.5 . . ? C18B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C18B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C13B C28B H28D 109.5 . . ? C13B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C13B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C4B C29B H29D 109.5 . . ? C4B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C4B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C1C O1C H1C 109.5 . . ? O1C C1C C6C 110.5(8) . . ? O1C C1C C2C 108.7(8) . . ? C6C C1C C2C 111.0(9) . . ? O1C C1C H1CO 108.9 . . ? C6C C1C H1CO 108.9 . . ? C2C C1C H1CO 108.9 . . ? C1C C2C C3C 108.9(8) . . ? C1C C2C H2CA 109.9 . . ? C3C C2C H2CA 109.9 . . ? C1C C2C H2CB 109.9 . . ? C3C C2C H2CB 109.9 . . ? H2CA C2C H2CB 108.3 . . ? C4C C3C C2C 114.2(8) . . ? C4C C3C H3CA 108.7 . . ? C2C C3C H3CA 108.7 . . ? C4C C3C H3CB 108.7 . . ? C2C C3C H3CB 108.7 . . ? H3CA C3C H3CB 107.6 . . ? C5C C4C C29C 110.4(8) . . ? C5C C4C C3C 108.3(8) . . ? C29C C4C C3C 108.9(8) . . ? C5C C4C C10C 109.4(8) . . ? C29C C4C C10C 111.3(8) . . ? C3C C4C C10C 108.5(8) . . ? C7C C5C C6C 119.2(10) . . ? C7C C5C C4C 124.0(10) . . ? C6C C5C C4C 116.3(9) . . ? C1C C6C C5C 111.5(8) . . ? C1C C6C H6CA 109.3 . . ? C5C C6C H6CA 109.3 . . ? C1C C6C H6CB 109.3 . . ? C5C C6C H6CB 109.3 . . ? H6CA C6C H6CB 108.0 . . ? C5C C7C C8C 122.6(10) . . ? C5C C7C H7C 118.7 . . ? C8C C7C H7C 118.7 . . ? C7C C8C C9C 114.7(9) . . ? C7C C8C H8CA 108.6 . . ? C9C C8C H8CA 108.6 . . ? C7C C8C H8CB 108.6 . . ? C9C C8C H8CB 108.6 . . ? H8CA C8C H8CB 107.6 . . ? C14C C9C C10C 110.5(8) . . ? C14C C9C C8C 110.5(8) . . ? C10C C9C C8C 110.2(8) . . ? C14C C9C H9C 108.5 . . ? C10C C9C H9C 108.5 . . ? C8C C9C H9C 108.5 . . ? C9C C10C C4C 113.9(8) . . ? C9C C10C C11C 111.3(8) . . ? C4C C10C C11C 113.5(8) . . ? C9C C10C H10C 105.8 . . ? C4C C10C H10C 105.8 . . ? C11C C10C H10C 105.8 . . ? C12C C11C C10C 113.8(8) . . ? C12C C11C H11E 108.8 . . ? C10C C11C H11E 108.8 . . ? C12C C11C H11F 108.8 . . ? C10C C11C H11F 108.8 . . ? H11E C11C H11F 107.7 . . ? C11C C12C C13C 112.0(9) . . ? C11C C12C H12E 109.2 . . ? C13C C12C H12E 109.2 . . ? C11C C12C H12F 109.2 . . ? C13C C12C H12F 109.2 . . ? H12E C12C H12F 107.9 . . ? C17C C13C C14C 101.1(8) . . ? C17C C13C C28C 111.0(9) . . ? C14C C13C C28C 113.2(8) . . ? C17C C13C C12C 115.5(8) . . ? C14C C13C C12C 105.4(8) . . ? C28C C13C C12C 110.2(8) . . ? C9C C14C C13C 114.7(8) . . ? C9C C14C C15C 119.2(8) . . ? C13C C14C C15C 102.8(8) . . ? C9C C14C H14C 106.4 . . ? C13C C14C H14C 106.4 . . ? C15C C14C H14C 106.4 . . ? C16C C15C C14C 102.6(8) . . ? C16C C15C H15E 111.3 . . ? C14C C15C H15E 111.3 . . ? C16C C15C H15F 111.3 . . ? C14C C15C H15F 111.3 . . ? H15E C15C H15F 109.2 . . ? C15C C16C C17C 107.4(8) . . ? C15C C16C H16E 110.2 . . ? C17C C16C H16E 110.2 . . ? C15C C16C H16F 110.2 . . ? C17C C16C H16F 110.2 . . ? H16E C16C H16F 108.5 . . ? C18C C17C C13C 119.5(8) . . ? C18C C17C C16C 110.9(9) . . ? C13C C17C C16C 103.4(8) . . ? C18C C17C H17C 107.5 . . ? C13C C17C H17C 107.5 . . ? C16C C17C H17C 107.5 . . ? C17C C18C C19C 110.2(9) . . ? C17C C18C C27C 113.6(9) . . ? C19C C18C C27C 108.9(9) . . ? C17C C18C H18C 108.0 . . ? C19C C18C H18C 108.0 . . ? C27C C18C H18C 108.0 . . ? C20C C19C C18C 111.5(9) . . ? C20C C19C H19E 109.3 . . ? C18C C19C H19E 109.3 . . ? C20C C19C H19F 109.3 . . ? C18C C19C H19F 109.3 . . ? H19E C19C H19F 108.0 . . ? C19C C20C C21C 114.7(9) . . ? C19C C20C H20E 108.6 . . ? C21C C20C H20E 108.6 . . ? C19C C20C H20F 108.6 . . ? C21C C20C H20F 108.6 . . ? H20E C20C H20F 107.6 . . ? C22C C21C C25C 110.3(12) . . ? C22C C21C C20C 113.8(11) . . ? C25C C21C C20C 110.5(10) . . ? C22C C21C H21C 107.3 . . ? C25C C21C H21C 107.3 . . ? C20C C21C H21C 107.3 . . ? C21C C22C C24C 110.6(13) . . ? C21C C22C C23C 113.3(11) . . ? C24C C22C C23C 110.3(14) . . ? C21C C22C H22C 107.5 . . ? C24C C22C H22C 107.5 . . ? C23C C22C H22C 107.5 . . ? C22C C23C H23G 109.5 . . ? C22C C23C H23H 109.5 . . ? H23G C23C H23H 109.5 . . ? C22C C23C H23I 109.5 . . ? H23G C23C H23I 109.5 . . ? H23H C23C H23I 109.5 . . ? C22C C24C H24G 109.5 . . ? C22C C24C H24H 109.5 . . ? H24G C24C H24H 109.5 . . ? C22C C24C H24I 109.5 . . ? H24G C24C H24I 109.5 . . ? H24H C24C H24I 109.5 . . ? C26C C25C C21C 113.2(13) . . ? C26C C25C H25E 108.9 . . ? C21C C25C H25E 108.9 . . ? C26C C25C H25F 108.9 . . ? C21C C25C H25F 108.9 . . ? H25E C25C H25F 107.7 . . ? C25C C26C H26G 109.5 . . ? C25C C26C H26H 109.5 . . ? H26G C26C H26H 109.5 . . ? C25C C26C H26I 109.5 . . ? H26G C26C H26I 109.5 . . ? H26H C26C H26I 109.5 . . ? C18C C27C H27G 109.5 . . ? C18C C27C H27H 109.5 . . ? H27G C27C H27H 109.5 . . ? C18C C27C H27I 109.5 . . ? H27G C27C H27I 109.5 . . ? H27H C27C H27I 109.5 . . ? C13C C28C H28G 109.5 . . ? C13C C28C H28H 109.5 . . ? H28G C28C H28H 109.5 . . ? C13C C28C H28I 109.5 . . ? H28G C28C H28I 109.5 . . ? H28H C28C H28I 109.5 . . ? C4C C29C H29G 109.5 . . ? C4C C29C H29H 109.5 . . ? H29G C29C H29H 109.5 . . ? C4C C29C H29I 109.5 . . ? H29G C29C H29I 109.5 . . ? H29H C29C H29I 109.5 . . ? C1D O1D H1DO 109.5 . . ? O1D C1D C2D 112.6(9) . . ? O1D C1D C6D 111.9(9) . . ? C2D C1D C6D 109.2(8) . . ? O1D C1D H1D 107.7 . . ? C2D C1D H1D 107.7 . . ? C6D C1D H1D 107.7 . . ? C1D C2D C3D 110.5(9) . . ? C1D C2D H2DA 109.6 . . ? C3D C2D H2DA 109.6 . . ? C1D C2D H2DB 109.6 . . ? C3D C2D H2DB 109.6 . . ? H2DA C2D H2DB 108.1 . . ? C2D C3D C4D 113.2(8) . . ? C2D C3D H3DA 108.9 . . ? C4D C3D H3DA 108.9 . . ? C2D C3D H3DB 108.9 . . ? C4D C3D H3DB 108.9 . . ? H3DA C3D H3DB 107.7 . . ? C3D C4D C5D 108.4(8) . . ? C3D C4D C10D 110.0(8) . . ? C5D C4D C10D 110.2(8) . . ? C3D C4D C29D 108.4(8) . . ? C5D C4D C29D 107.7(8) . . ? C10D C4D C29D 112.1(8) . . ? C7D C5D C6D 120.6(10) . . ? C7D C5D C4D 122.6(10) . . ? C6D C5D C4D 116.5(9) . . ? C5D C6D C1D 112.3(9) . . ? C5D C6D H6DA 109.2 . . ? C1D C6D H6DA 109.2 . . ? C5D C6D H6DB 109.2 . . ? C1D C6D H6DB 109.2 . . ? H6DA C6D H6DB 107.9 . . ? C5D C7D C8D 123.7(10) . . ? C5D C7D H7D 118.1 . . ? C8D C7D H7D 118.1 . . ? C7D C8D C9D 115.9(9) . . ? C7D C8D H8DA 108.3 . . ? C9D C8D H8DA 108.3 . . ? C7D C8D H8DB 108.3 . . ? C9D C8D H8DB 108.3 . . ? H8DA C8D H8DB 107.4 . . ? C14D C9D C8D 114.8(8) . . ? C14D C9D C10D 110.1(8) . . ? C8D C9D C10D 108.5(8) . . ? C14D C9D H9D 107.7 . . ? C8D C9D H9D 107.7 . . ? C10D C9D H9D 107.7 . . ? C11D C10D C4D 112.9(8) . . ? C11D C10D C9D 112.0(8) . . ? C4D C10D C9D 113.6(8) . . ? C11D C10D H10D 105.9 . . ? C4D C10D H10D 105.9 . . ? C9D C10D H10D 105.9 . . ? C10D C11D C12D 114.5(8) . . ? C10D C11D H11G 108.6 . . ? C12D C11D H11G 108.6 . . ? C10D C11D H11H 108.6 . . ? C12D C11D H11H 108.6 . . ? H11G C11D H11H 107.6 . . ? C13D C12D C11D 112.1(8) . . ? C13D C12D H12G 109.2 . . ? C11D C12D H12G 109.2 . . ? C13D C12D H12H 109.2 . . ? C11D C12D H12H 109.2 . . ? H12G C12D H12H 107.9 . . ? C14D C13D C17D 103.2(8) . . ? C14D C13D C12D 105.2(7) . . ? C17D C13D C12D 117.4(8) . . ? C14D C13D C28D 110.7(8) . . ? C17D C13D C28D 110.0(8) . . ? C12D C13D C28D 110.0(8) . . ? C9D C14D C15D 118.3(8) . . ? C9D C14D C13D 117.0(8) . . ? C15D C14D C13D 102.5(8) . . ? C9D C14D H14D 106.0 . . ? C15D C14D H14D 106.0 . . ? C13D C14D H14D 106.0 . . ? C14D C15D C16D 105.6(8) . . ? C14D C15D H15G 110.6 . . ? C16D C15D H15G 110.6 . . ? C14D C15D H15H 110.6 . . ? C16D C15D H15H 110.6 . . ? H15G C15D H15H 108.8 . . ? C15D C16D C17D 106.3(9) . . ? C15D C16D H16G 110.5 . . ? C17D C16D H16G 110.5 . . ? C15D C16D H16H 110.5 . . ? C17D C16D H16H 110.5 . . ? H16G C16D H16H 108.7 . . ? C13D C17D C18D 119.6(8) . . ? C13D C17D C16D 103.1(9) . . ? C18D C17D C16D 111.8(8) . . ? C13D C17D H17D 107.2 . . ? C18D C17D H17D 107.2 . . ? C16D C17D H17D 107.2 . . ? C27D C18D C19D 107.6(9) . . ? C27D C18D C17D 113.3(9) . . ? C19D C18D C17D 110.5(9) . . ? C27D C18D H18D 108.5 . . ? C19D C18D H18D 108.5 . . ? C17D C18D H18D 108.5 . . ? C18D C19D C20D 113.1(9) . . ? C18D C19D H19G 109.0 . . ? C20D C19D H19G 109.0 . . ? C18D C19D H19H 109.0 . . ? C20D C19D H19H 109.0 . . ? H19G C19D H19H 107.8 . . ? C19D C20D C21D 111.7(10) . . ? C19D C20D H20G 109.3 . . ? C21D C20D H20G 109.3 . . ? C19D C20D H20H 109.3 . . ? C21D C20D H20H 109.3 . . ? H20G C20D H20H 107.9 . . ? C22D C21D C25D 111.7(10) . . ? C22D C21D C20D 113.8(10) . . ? C25D C21D C20D 109.3(9) . . ? C22D C21D H21D 107.2 . . ? C25D C21D H21D 107.2 . . ? C20D C21D H21D 107.2 . . ? C21D C22D C23D 110.8(11) . . ? C21D C22D C24D 113.2(11) . . ? C23D C22D C24D 109.3(12) . . ? C21D C22D H22D 107.8 . . ? C23D C22D H22D 107.8 . . ? C24D C22D H22D 107.8 . . ? C22D C23D H23J 109.5 . . ? C22D C23D H23K 109.5 . . ? H23J C23D H23K 109.5 . . ? C22D C23D H23L 109.5 . . ? H23J C23D H23L 109.5 . . ? H23K C23D H23L 109.5 . . ? C22D C24D H24J 109.5 . . ? C22D C24D H24K 109.5 . . ? H24J C24D H24K 109.5 . . ? C22D C24D H24L 109.5 . . ? H24J C24D H24L 109.5 . . ? H24K C24D H24L 109.5 . . ? C26D C25D C21D 113.3(11) . . ? C26D C25D H25G 108.9 . . ? C21D C25D H25G 108.9 . . ? C26D C25D H25H 108.9 . . ? C21D C25D H25H 108.9 . . ? H25G C25D H25H 107.7 . . ? C25D C26D H26J 109.5 . . ? C25D C26D H26K 109.5 . . ? H26J C26D H26K 109.5 . . ? C25D C26D H26L 109.5 . . ? H26J C26D H26L 109.5 . . ? H26K C26D H26L 109.5 . . ? C18D C27D H27J 109.5 . . ? C18D C27D H27K 109.5 . . ? H27J C27D H27K 109.5 . . ? C18D C27D H27L 109.5 . . ? H27J C27D H27L 109.5 . . ? H27K C27D H27L 109.5 . . ? C13D C28D H28J 109.5 . . ? C13D C28D H28K 109.5 . . ? H28J C28D H28K 109.5 . . ? C13D C28D H28L 109.5 . . ? H28J C28D H28L 109.5 . . ? H28K C28D H28L 109.5 . . ? C4D C29D H29J 109.5 . . ? C4D C29D H29K 109.5 . . ? H29J C29D H29K 109.5 . . ? C4D C29D H29L 109.5 . . ? H29J C29D H29L 109.5 . . ? H29K C29D H29L 109.5 . . ? C1W O1W H1W 109.5 . . ? O2W C1W O1W 122.0(10) . . ? O2W C1W C2W 124.0(12) . . ? O1W C1W C2W 114.0(11) . . ? C1W C2W C3W 113.5(10) . . ? C1W C2W H2WA 108.9 . . ? C3W C2W H2WA 108.9 . . ? C1W C2W H2WB 108.9 . . ? C3W C2W H2WB 108.9 . . ? H2WA C2W H2WB 107.7 . . ? C2W C3W H3WA 109.5 . . ? C2W C3W H3WB 109.5 . . ? H3WA C3W H3WB 109.5 . . ? C2W C3W H3WC 109.5 . . ? H3WA C3W H3WC 109.5 . . ? H3WB C3W H3WC 109.5 . . ? H3OA O3W H3OB 108(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1A C1A 1.449(10) . ? O1A H1AO 0.8400 . ? C1A C2A 1.511(13) . ? C1A C6A 1.543(13) . ? C1A H1A 1.0000 . ? C2A C3A 1.521(12) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.545(12) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A C5A 1.527(13) . ? C4A C29A 1.535(11) . ? C4A C10A 1.541(13) . ? C5A C7A 1.307(13) . ? C5A C6A 1.522(13) . ? C6A H6AA 0.9900 . ? C6A H6AB 0.9900 . ? C7A C8A 1.501(13) . ? C7A H7A 0.9500 . ? C8A C9A 1.526(12) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C9A C14A 1.526(12) . ? C9A C10A 1.550(13) . ? C9A H9A 1.0000 . ? C10A C11A 1.529(12) . ? C10A H10A 1.0000 . ? C11A C12A 1.542(12) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A C13A 1.534(13) . ? C12A H12A 0.9900 . ? C12A H12B 0.9900 . ? C13A C14A 1.529(13) . ? C13A C28A 1.552(12) . ? C13A C17A 1.564(13) . ? C14A C15A 1.523(13) . ? C14A H14A 1.0000 . ? C15A C16A 1.536(12) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C17A 1.548(13) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A C18A 1.523(13) . ? C17A H17A 1.0000 . ? C18A C27A 1.520(13) . ? C18A C19A 1.545(13) . ? C18A H18A 1.0000 . ? C19A C20A 1.520(13) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.543(13) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A C22A 1.530(15) . ? C21A C25A 1.552(16) . ? C21A H21A 1.0000 . ? C22A C23A 1.511(16) . ? C22A C24A 1.562(15) . ? C22A H22A 1.0000 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C25A C26A 1.521(15) . ? C25A H25A 0.9900 . ? C25A H25B 0.9900 . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? O1B C1B 1.441(11) . ? O1B H1BO 0.8400 . ? C1B C2B 1.490(12) . ? C1B C6B 1.527(12) . ? C1B H1B 1.0000 . ? C2B C3B 1.527(12) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.556(11) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B C5B 1.525(13) . ? C4B C10B 1.540(13) . ? C4B C29B 1.573(12) . ? C5B C7B 1.351(13) . ? C5B C6B 1.509(13) . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? C7B C8B 1.487(13) . ? C7B H7B 0.9500 . ? C8B C9B 1.525(12) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C9B C14B 1.540(13) . ? C9B C10B 1.542(12) . ? C9B H9B 1.0000 . ? C10B C11B 1.529(12) . ? C10B H10B 1.0000 . ? C11B C12B 1.540(13) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B C13B 1.539(12) . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? C13B C28B 1.531(12) . ? C13B C14B 1.551(12) . ? C13B C17B 1.557(13) . ? C14B C15B 1.518(12) . ? C14B H14B 1.0000 . ? C15B C16B 1.534(13) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C17B 1.546(12) . ? C16B H16C 0.9900 . ? C16B H16D 0.9900 . ? C17B C18B 1.554(12) . ? C17B H17B 1.0000 . ? C18B C19B 1.511(12) . ? C18B C27B 1.534(12) . ? C18B H18B 1.0000 . ? C19B C20B 1.547(12) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C21B 1.554(13) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B C25B 1.529(13) . ? C21B C22B 1.542(13) . ? C21B H21B 1.0000 . ? C22B C23B 1.533(15) . ? C22B C24B 1.546(13) . ? C22B H22B 1.0000 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C25B C26B 1.501(13) . ? C25B H25C 0.9900 . ? C25B H25D 0.9900 . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C27B H27D 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? O1C C1C 1.460(11) . ? O1C H1C 0.8400 . ? C1C C6C 1.508(13) . ? C1C C2C 1.509(13) . ? C1C H1CO 1.0000 . ? C2C C3C 1.550(12) . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C3C C4C 1.537(12) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C4C C5C 1.529(14) . ? C4C C29C 1.533(12) . ? C4C C10C 1.539(13) . ? C5C C7C 1.335(13) . ? C5C C6C 1.517(13) . ? C6C H6CA 0.9900 . ? C6C H6CB 0.9900 . ? C7C C8C 1.498(13) . ? C7C H7C 0.9500 . ? C8C C9C 1.534(13) . ? C8C H8CA 0.9900 . ? C8C H8CB 0.9900 . ? C9C C14C 1.512(13) . ? C9C C10C 1.521(13) . ? C9C H9C 1.0000 . ? C10C C11C 1.553(13) . ? C10C H10C 1.0000 . ? C11C C12C 1.521(13) . ? C11C H11E 0.9900 . ? C11C H11F 0.9900 . ? C12C C13C 1.561(13) . ? C12C H12E 0.9900 . ? C12C H12F 0.9900 . ? C13C C17C 1.538(14) . ? C13C C14C 1.545(13) . ? C13C C28C 1.554(12) . ? C14C C15C 1.548(13) . ? C14C H14C 1.0000 . ? C15C C16C 1.541(13) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C16C C17C 1.572(13) . ? C16C H16E 0.9900 . ? C16C H16F 0.9900 . ? C17C C18C 1.525(14) . ? C17C H17C 1.0000 . ? C18C C19C 1.547(13) . ? C18C C27C 1.557(14) . ? C18C H18C 1.0000 . ? C19C C20C 1.527(13) . ? C19C H19E 0.9900 . ? C19C H19F 0.9900 . ? C20C C21C 1.536(14) . ? C20C H20E 0.9900 . ? C20C H20F 0.9900 . ? C21C C22C 1.527(17) . ? C21C C25C 1.535(17) . ? C21C H21C 1.0000 . ? C22C C24C 1.540(16) . ? C22C C23C 1.562(18) . ? C22C H22C 1.0000 . ? C23C H23G 0.9800 . ? C23C H23H 0.9800 . ? C23C H23I 0.9800 . ? C24C H24G 0.9800 . ? C24C H24H 0.9800 . ? C24C H24I 0.9800 . ? C25C C26C 1.465(17) . ? C25C H25E 0.9900 . ? C25C H25F 0.9900 . ? C26C H26G 0.9800 . ? C26C H26H 0.9800 . ? C26C H26I 0.9800 . ? C27C H27G 0.9800 . ? C27C H27H 0.9800 . ? C27C H27I 0.9800 . ? C28C H28G 0.9800 . ? C28C H28H 0.9800 . ? C28C H28I 0.9800 . ? C29C H29G 0.9800 . ? C29C H29H 0.9800 . ? C29C H29I 0.9800 . ? O1D C1D 1.428(11) . ? O1D H1DO 0.8400 . ? C1D C2D 1.483(13) . ? C1D C6D 1.528(13) . ? C1D H1D 1.0000 . ? C2D C3D 1.524(13) . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? C3D C4D 1.534(12) . ? C3D H3DA 0.9900 . ? C3D H3DB 0.9900 . ? C4D C5D 1.540(13) . ? C4D C10D 1.545(13) . ? C4D C29D 1.548(12) . ? C5D C7D 1.328(14) . ? C5D C6D 1.498(14) . ? C6D H6DA 0.9900 . ? C6D H6DB 0.9900 . ? C7D C8D 1.484(14) . ? C7D H7D 0.9500 . ? C8D C9D 1.513(12) . ? C8D H8DA 0.9900 . ? C8D H8DB 0.9900 . ? C9D C14D 1.488(13) . ? C9D C10D 1.556(12) . ? C9D H9D 1.0000 . ? C10D C11D 1.516(12) . ? C10D H10D 1.0000 . ? C11D C12D 1.550(13) . ? C11D H11G 0.9900 . ? C11D H11H 0.9900 . ? C12D C13D 1.540(13) . ? C12D H12G 0.9900 . ? C12D H12H 0.9900 . ? C13D C14D 1.521(12) . ? C13D C17D 1.536(13) . ? C13D C28D 1.555(12) . ? C14D C15D 1.519(12) . ? C14D H14D 1.0000 . ? C15D C16D 1.533(13) . ? C15D H15G 0.9900 . ? C15D H15H 0.9900 . ? C16D C17D 1.555(13) . ? C16D H16G 0.9900 . ? C16D H16H 0.9900 . ? C17D C18D 1.540(13) . ? C17D H17D 1.0000 . ? C18D C27D 1.533(13) . ? C18D C19D 1.538(14) . ? C18D H18D 1.0000 . ? C19D C20D 1.545(13) . ? C19D H19G 0.9900 . ? C19D H19H 0.9900 . ? C20D C21D 1.575(14) . ? C20D H20G 0.9900 . ? C20D H20H 0.9900 . ? C21D C22D 1.518(15) . ? C21D C25D 1.548(15) . ? C21D H21D 1.0000 . ? C22D C23D 1.530(16) . ? C22D C24D 1.538(16) . ? C22D H22D 1.0000 . ? C23D H23J 0.9800 . ? C23D H23K 0.9800 . ? C23D H23L 0.9800 . ? C24D H24J 0.9800 . ? C24D H24K 0.9800 . ? C24D H24L 0.9800 . ? C25D C26D 1.515(15) . ? C25D H25G 0.9900 . ? C25D H25H 0.9900 . ? C26D H26J 0.9800 . ? C26D H26K 0.9800 . ? C26D H26L 0.9800 . ? C27D H27J 0.9800 . ? C27D H27K 0.9800 . ? C27D H27L 0.9800 . ? C28D H28J 0.9800 . ? C28D H28K 0.9800 . ? C28D H28L 0.9800 . ? C29D H29J 0.9800 . ? C29D H29K 0.9800 . ? C29D H29L 0.9800 . ? O1W C1W 1.333(13) . ? O1W H1W 0.8400 . ? O2W C1W 1.216(13) . ? C1W C2W 1.501(13) . ? C2W C3W 1.524(13) . ? C2W H2WA 0.9900 . ? C2W H2WB 0.9900 . ? C3W H3WA 0.9800 . ? C3W H3WB 0.9800 . ? C3W H3WC 0.9800 . ? O3W H3OA 0.800(14) . ? O3W H3OB 0.805(14) . ?