data_global _journal_coden_Cambridge 177 loop_ _publ_author_name 'Jack Harrowfield' 'Zohair Asfari' 'Alexander Bilyk' 'Cameron Bond' 'George A. Koutsantonis' 'Nigel Lengkeek' 'Mauro Mocerino' 'Brian W. Skelton' 'Alexander N. Sobolev' 'Simon Strano' 'Jacques Vicens' 'Allan H. White' _publ_contact_author_name 'Dr Jack HARROWFIELD' _publ_contact_author_address ; Chemistry University of Western Australia School of Biomedical and Chemical S 35 Stirling Highway Crawley Western Australia WA 6009 AUSTRALIA ; _publ_contact_author_email 'Dr Jack HARROWFIELD' _publ_requested_journal 'Organic & Biomolecular Chemistry' _publ_section_title ; Factors influencing Solvent Adduct Formation by Calixarenes in the Solid State ; data_za24 _database_code_CSD 215809 _audit_creation_method Xtal3.6 _audit_creation_date 02-06-06 _audit_update_record ? _publ_section_references ; Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; _chemical_formula_sum 'C51 H70 O5' _chemical_formula_moiety ? _chemical_formula_weight 763.12 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 12.5942(11) _cell_length_b 18.0596(17) _cell_length_c 22.178(2) _cell_angle_alpha 97.231(2) _cell_angle_beta 97.264(2) _cell_angle_gamma 104.726(2) _cell_volume 4773.3(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.062 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8912 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 19.3 _cell_measurement_temperature 293(2) _exptl_absorpt_coefficient_mu .066 _exptl_crystal_description block _exptl_crystal_size_max .78 _exptl_crystal_size_mid .55 _exptl_crystal_size_min .44 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; ? ; _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 41719 _reflns_number_total 22411 _reflns_Friedel_coverage ? _reflns_number_gt 11558 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.1 _diffrn_reflns_theta_full 29.1 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .074 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 0 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .073 _refine_ls_wR_factor_ref .088 _refine_ls_goodness_of_fit_ref 1.479 _refine_ls_number_reflns 11558 _refine_ls_number_parameters 1092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .103 _refine_diff_density_min -.65 _refine_diff_density_max .637 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 204 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 280 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 20 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O111 1.02393(18) .31831(11) .67549(11) .0757(13) Uani ? ? 1.00000 ? ? C111 .9561(3) .24595(17) .67588(15) .0612(17) Uani ? ? 1.00000 ? ? C112 .8775(3) .23310(17) .71497(14) .0604(16) Uani ? ? 1.00000 ? ? C113 .8157(3) .15739(19) .71402(15) .0722(19) Uani ? ? 1.00000 ? ? C114 .8284(3) .09423(18) .67667(16) .075(2) Uani ? ? 1.00000 ? ? C1141 .7635(4) .0115(2) .6799(2) .109(3) Uani ? ? 1.00000 ? ? C1142 .6474(6) .0061(4) .6888(5) .229(6) Uani ? ? 1.00000 ? ? C1143 .7635(7) -.0448(3) .6236(3) .229(6) Uani ? ? 1.00000 ? ? C1144 .8208(8) -.0126(3) .7365(3) .213(6) Uani ? ? 1.00000 ? ? C115 .9066(3) .10916(18) .63766(17) .074(2) Uani ? ? 1.00000 ? ? C116 .9701(3) .18460(18) .63567(15) .0646(18) Uani ? ? 1.00000 ? ? C11 .8564(3) .29954(18) .75726(14) .0648(17) Uani ? ? 1.00000 ? ? O121 .90964(16) .42518(10) .69089(8) .0542(10) Uani ? ? 1.00000 ? ? C1211 .9650(3) .49379(18) .73502(16) .0716(18) Uani ? ? 1.00000 ? ? C1212 1.0802(4) .5234(3) .7247(2) .119(3) Uani ? ? 1.00000 ? ? C121 .7970(2) .39400(15) .69425(12) .0473(13) Uani ? ? 1.00000 ? ? C122 .7175(3) .42149(16) .66322(12) .0506(14) Uani ? ? 1.00000 ? ? C123 .6069(3) .39104(18) .66983(14) .0599(16) Uani ? ? 1.00000 ? ? C124 .5751(3) .33352(19) .70508(14) .0638(17) Uani ? ? 1.00000 ? ? C1241 .4534(3) .3021(2) .71370(18) .090(2) Uani ? ? 1.00000 ? ? C1242 .3736(7) .3427(7) .6888(6) .157(8) Uani ? ? .50000 ? ? C1243 .4524(7) .3119(6) .7845(4) .108(5) Uani ? ? .50000 ? ? C1244 .4166(8) .2139(5) .6917(4) .122(6) Uani ? ? .50000 ? ? C1242' .4106(8) .3758(8) .7281(7) .185(9) Uani ? ? .50000 ? ? C1243' .4328(11) .2529(17) .7536(12) .46(3) Uani ? ? .50000 ? ? C1244' .3829(8) .2693(10) .6474(6) .218(11) Uani ? ? .50000 ? ? C125 .6576(3) .30429(19) .73202(14) .0663(17) Uani ? ? 1.00000 ? ? C126 .7699(3) .33400(17) .72741(13) .0557(15) Uani ? ? 1.00000 ? ? C12 .7454(3) .47876(16) .61859(13) .0545(15) Uani ? ? 1.00000 ? ? O131 .92000(16) .44763(12) .56081(9) .0648(11) Uani ? ? 1.00000 ? ? C131 .8144(3) .41857(16) .52692(13) .0515(15) Uani ? ? 1.00000 ? ? C132 .7955(3) .37484(17) .46766(13) .0549(15) Uani ? ? 1.00000 ? ? C133 .6885(3) .35177(18) .43537(13) .0607(16) Uani ? ? 1.00000 ? ? C134 .5982(3) .36991(17) .45884(14) .0566(16) Uani ? ? 1.00000 ? ? C1341 .4823(3) .3467(2) .41841(15) .0718(18) Uani ? ? 1.00000 ? ? C1342 .4523(4) .2622(3) .3882(2) .114(3) Uani ? ? 1.00000 ? ? C1343 .4859(3) .3983(3) .36728(18) .100(3) Uani ? ? 1.00000 ? ? C1344 .3937(3) .3605(3) .4550(2) .104(3) Uani ? ? 1.00000 ? ? C135 .6212(3) .41255(17) .51766(13) .0537(15) Uani ? ? 1.00000 ? ? C136 .7269(2) .43666(15) .55240(13) .0490(14) Uani ? ? 1.00000 ? ? C13 .8885(3) .35131(19) .43953(14) .0649(17) Uani ? ? 1.00000 ? ? O141 1.03970(16) .34271(11) .54431(10) .0650(11) Uani ? ? 1.00000 ? ? C1411 1.1509(3) .3687(2) .53071(19) .084(2) Uani ? ? 1.00000 ? ? C1412 1.2140(3) .4362(2) .5780(2) .100(3) Uani ? ? 1.00000 ? ? C141 .9756(3) .27284(17) .50799(15) .0588(16) Uani ? ? 1.00000 ? ? C142 .9821(3) .20309(17) .52662(15) .0629(17) Uani ? ? 1.00000 ? ? C143 .9206(3) .13509(18) .48788(17) .075(2) Uani ? ? 1.00000 ? ? C144 .8505(3) .13420(19) .43430(16) .077(2) Uani ? ? 1.00000 ? ? C1441 .7894(4) .0569(2) .39148(19) .106(3) Uani ? ? 1.00000 ? ? C1442 .7380(7) -.0025(3) .4295(3) .237(5) Uani ? ? 1.00000 ? ? C1443 .8763(6) .0273(3) .3590(3) .182(5) Uani ? ? 1.00000 ? ? C1444 .7044(5) .0661(3) .3404(3) .171(4) Uani ? ? 1.00000 ? ? C145 .8427(3) .20557(19) .41910(15) .0702(18) Uani ? ? 1.00000 ? ? C146 .9045(3) .27572(17) .45565(14) .0588(16) Uani ? ? 1.00000 ? ? C14 1.0461(3) .19916(19) .58832(17) .073(2) Uani ? ? 1.00000 ? ? O211 .61772(18) .54969(11) .94519(9) .0619(11) Uani ? ? 1.00000 ? ? C211 .5817(2) .60510(16) .91830(13) .0509(14) Uani ? ? 1.00000 ? ? C212 .5361(2) .65690(16) .95113(13) .0487(14) Uani ? ? 1.00000 ? ? C213 .4959(3) .70903(17) .92103(14) .0577(16) Uani ? ? 1.00000 ? ? C214 .4989(3) .71158(18) .85801(14) .0623(17) Uani ? ? 1.00000 ? ? C2141 .4528(3) .7682(2) .82429(18) .092(2) Uani ? ? 1.00000 ? ? C2142 .4090(10) .8191(5) .8623(3) .321(9) Uani ? ? 1.00000 ? ? C2143 .3585(6) .7186(4) .7694(3) .198(5) Uani ? ? 1.00000 ? ? C2144 .5358(6) .8112(4) .7897(3) .188(5) Uani ? ? 1.00000 ? ? C215 .5464(3) .65878(18) .82743(13) .0582(16) Uani ? ? 1.00000 ? ? C216 .5885(2) .60669(16) .85596(12) .0494(14) Uani ? ? 1.00000 ? ? C21 .5301(2) .65759(17) 1.01938(13) .0546(15) Uani ? ? 1.00000 ? ? O221 .71004(17) .59959(11) 1.06802(9) .0586(10) Uani ? ? 1.00000 ? ? C221 .7230(2) .67912(16) 1.08119(12) .0474(14) Uani ? ? 1.00000 ? ? C2211 .6771(3) .55623(19) 1.11623(17) .075(2) Uani ? ? 1.00000 ? ? C2212 .7158(4) .4860(2) 1.1089(2) .103(3) Uani ? ? 1.00000 ? ? C222 .8243(2) .72712(17) 1.11257(12) .0505(14) Uani ? ? 1.00000 ? ? C223 .8334(3) .80548(18) 1.12695(14) .0610(16) Uani ? ? 1.00000 ? ? C224 .7471(3) .83789(17) 1.10946(14) .0616(16) Uani ? ? 1.00000 ? ? C2241 .7589(3) .9244(2) 1.12819(19) .090(2) Uani ? ? 1.00000 ? ? C2242 .7332(10) .9615(5) 1.0754(5) .133(7) Uani ? ? .50000 ? ? C2243 .6720(8) .9290(5) 1.1726(5) .122(6) Uani ? ? .50000 ? ? C2244 .8733(7) .9687(4) 1.1645(5) .115(5) Uani ? ? .50000 ? ? C2242' .6677(11) .9492(5) 1.0863(7) .179(10) Uani ? ? .50000 ? ? C2243' .749(2) .9425(6) 1.1908(6) .273(15) Uani ? ? .50000 ? ? C2244' .8678(12) .9711(6) 1.1062(7) .183(9) Uani ? ? .50000 ? ? C225 .6492(3) .78725(17) 1.07565(13) .0562(16) Uani ? ? 1.00000 ? ? C226 .6359(2) .70840(16) 1.06044(12) .0469(14) Uani ? ? 1.00000 ? ? C22 .9247(3) .69768(18) 1.12966(13) .0590(16) Uani ? ? 1.00000 ? ? O231 .91179(18) .58778(12) 1.02501(9) .0693(11) Uani ? ? 1.00000 ? ? C231 .9927(2) .65652(17) 1.03096(13) .0520(15) Uani ? ? 1.00000 ? ? C232 1.0625(2) .67086(17) .98727(13) .0500(14) Uani ? ? 1.00000 ? ? C233 1.1490(3) .73877(17) .99913(13) .0551(15) Uani ? ? 1.00000 ? ? C234 1.1678(3) .79265(17) 1.05211(14) .0561(15) Uani ? ? 1.00000 ? ? C2341 1.2682(3) .86553(18) 1.06781(16) .0744(19) Uani ? ? 1.00000 ? ? C2342 1.3337(5) .8758(3) 1.0154(2) .153(3) Uani ? ? 1.00000 ? ? C2343 1.2303(5) .9376(3) 1.0831(3) .167(4) Uani ? ? 1.00000 ? ? C2344 1.3445(4) .8576(3) 1.1247(2) .140(3) Uani ? ? 1.00000 ? ? C235 1.0938(3) .77752(17) 1.09383(13) .0557(15) Uani ? ? 1.00000 ? ? C236 1.0059(2) .71109(17) 1.08395(13) .0523(15) Uani ? ? 1.00000 ? ? C23 1.0471(3) .61300(17) .92813(13) .0561(15) Uani ? ? 1.00000 ? ? O241 .81812(17) .52421(10) .90578(9) .0572(10) Uani ? ? 1.00000 ? ? C2411 .8130(3) .44634(17) .87975(16) .0685(18) Uani ? ? 1.00000 ? ? C2412 .7421(3) .39176(19) .91281(17) .080(2) Uani ? ? 1.00000 ? ? C241 .8501(2) .57953(15) .86852(12) .0472(14) Uani ? ? 1.00000 ? ? C242 .7694(2) .59318(15) .82550(12) .0481(14) Uani ? ? 1.00000 ? ? C243 .8044(3) .64682(16) .78774(13) .0518(14) Uani ? ? 1.00000 ? ? C244 .9154(2) .68900(16) .79255(13) .0505(14) Uani ? ? 1.00000 ? ? C2441 .9508(3) .74623(18) .74858(15) .0662(18) Uani ? ? 1.00000 ? ? C2442 1.0760(7) .7826(4) .7573(4) .094(5) Uani ? ? .50000 ? ? C2443 .8959(7) .8105(4) .7537(5) .105(5) Uani ? ? .50000 ? ? C2444 .9161(7) .7008(5) .6808(3) .088(4) Uani ? ? .50000 ? ? C2442' 1.0286(13) .8220(5) .7862(4) .185(8) Uani ? ? .50000 ? ? C2443' .8527(9) .7644(8) .7163(7) .216(11) Uani ? ? .50000 ? ? C2444' 1.0175(12) .7108(6) .7074(6) .179(9) Uani ? ? .50000 ? ? C245 .9911(2) .67637(16) .83824(13) .0523(15) Uani ? ? 1.00000 ? ? C246 .9612(2) .62208(15) .87699(12) .0477(14) Uani ? ? 1.00000 ? ? C24 .6457(3) .55442(17) .82146(13) .0561(15) Uani ? ? 1.00000 ? ? C101 .5614(9) .1077(7) .5107(10) .603(18) Uani ? ? 1.00000 ? ? C102 .5765(6) .1532(5) .5519(5) .327(8) Uani ? ? 1.00000 ? ? O102 .6854(5) .2187(3) .5629(2) .223(4) Uani ? ? 1.00000 ? ? C103 .4993(8) .1793(7) .5330(4) .291(9) Uani ? ? 1.00000 ? ? C201 .8223(9) .8894(5) .9049(4) .277(8) Uani ? ? 1.00000 ? ? C202 .8702(4) .8572(3) .9337(2) .118(3) Uani ? ? 1.00000 ? ? O202 .8193(5) .7756(3) .9441(3) .252(5) Uani ? ? 1.00000 ? ? C203 .9745(7) .8874(5) .9596(5) .296(8) Uani ? ? 1.00000 ? ? H111 .98680 .36200 .68330 .09700 Uiso ? ? 1.00000 ? ? H113 .77100 .14652 .74526 .07900 Uiso ? ? 1.00000 ? ? H1142a .65329 .03596 .73129 .30000 Uiso ? ? 1.00000 ? ? H1142b .60759 .02091 .66105 .30000 Uiso ? ? 1.00000 ? ? H1142c .61153 -.04831 .69537 .30000 Uiso ? ? 1.00000 ? ? H1143a .75656 -.03500 .58588 .48000 Uiso ? ? 1.00000 ? ? H1143b .86150 -.04152 .62787 .48000 Uiso ? ? 1.00000 ? ? H1143c .74603 -.09952 .62686 .48000 Uiso ? ? 1.00000 ? ? H1144a .90217 -.01006 .72739 .60000 Uiso ? ? 1.00000 ? ? H1144b .83055 .01971 .77230 .60000 Uiso ? ? 1.00000 ? ? H1144c .79080 -.06572 .73728 .60000 Uiso ? ? 1.00000 ? ? H115 .92599 .06301 .61580 .10100 Uiso ? ? 1.00000 ? ? H11a .84342 .28220 .79414 .10000 Uiso ? ? 1.00000 ? ? H11b .92820 .34086 .76573 .10000 Uiso ? ? 1.00000 ? ? H1211a .93312 .53873 .73061 .09500 Uiso ? ? 1.00000 ? ? H1211b .96385 .48821 .77829 .09500 Uiso ? ? 1.00000 ? ? H1212a 1.11795 .47331 .72837 .20000 Uiso ? ? 1.00000 ? ? H1212b 1.08722 .52383 .68069 .20000 Uiso ? ? 1.00000 ? ? H1212c 1.12015 .56023 .75124 .20000 Uiso ? ? 1.00000 ? ? H123 .55023 .41871 .65422 .07500 Uiso ? ? 1.00000 ? ? H1242a .39092 .38362 .68483 .30000 Uiso ? ? .50000 ? ? H1242b .37565 .31272 .63393 .30000 Uiso ? ? .50000 ? ? H1242c .29604 .30953 .68123 .30000 Uiso ? ? .50000 ? ? H1243a .49862 .28620 .80403 .17000 Uiso ? ? .50000 ? ? H1243b .48164 .36802 .80195 .17000 Uiso ? ? .50000 ? ? H1243c .37849 .29548 .79030 .17000 Uiso ? ? .50000 ? ? H1244a .43110 .19392 .65744 .16000 Uiso ? ? .50000 ? ? H1244b .47068 .19142 .72611 .16000 Uiso ? ? .50000 ? ? H1244c .34784 .19090 .70409 .16000 Uiso ? ? .50000 ? ? H1242'a .43992 .41227 .75053 .24000 Uiso ? ? .50000 ? ? H1242'b .40309 .39391 .67959 .24000 Uiso ? ? .50000 ? ? H1242'c .32497 .35409 .72221 .24000 Uiso ? ? .50000 ? ? H1243'a .46749 .23020 .76989 .41000 Uiso ? ? .50000 ? ? H1243'b .47047 .31191 .80286 .41000 Uiso ? ? .50000 ? ? H1243'c .35896 .25277 .77452 .41000 Uiso ? ? .50000 ? ? H1244'a .39026 .27734 .62247 .34000 Uiso ? ? .50000 ? ? H1244'b .41834 .20724 .64802 .34000 Uiso ? ? .50000 ? ? H1244'c .31209 .23047 .66150 .34000 Uiso ? ? .50000 ? ? H125 .63937 .26542 .75798 .10000 Uiso ? ? 1.00000 ? ? H12a .70225 .51345 .62014 .08300 Uiso ? ? 1.00000 ? ? H12b .82437 .50763 .63125 .08300 Uiso ? ? 1.00000 ? ? H131 .96370 .40740 .54730 .09700 Uiso ? ? 1.00000 ? ? H133 .67323 .32629 .39449 .06500 Uiso ? ? 1.00000 ? ? H1342a .50058 .25357 .35882 .17000 Uiso ? ? 1.00000 ? ? H1342b .45354 .22555 .41614 .17000 Uiso ? ? 1.00000 ? ? H1342c .37644 .24644 .36439 .17000 Uiso ? ? 1.00000 ? ? H1343a .51223 .45419 .38424 .22000 Uiso ? ? 1.00000 ? ? H1343b .53868 .38937 .34014 .22000 Uiso ? ? 1.00000 ? ? H1343c .41487 .38755 .34439 .22000 Uiso ? ? 1.00000 ? ? H1344a .38680 .32729 .48705 .12600 Uiso ? ? 1.00000 ? ? H1344b .40728 .41144 .47270 .12600 Uiso ? ? 1.00000 ? ? H1344c .31502 .34497 .43270 .12600 Uiso ? ? 1.00000 ? ? H135 .55586 .42452 .53868 .10600 Uiso ? ? 1.00000 ? ? H13a .88082 .35556 .39727 .08900 Uiso ? ? 1.00000 ? ? H13b .95767 .39574 .45946 .08900 Uiso ? ? 1.00000 ? ? H1411a 1.18398 .32181 .53137 .09700 Uiso ? ? 1.00000 ? ? H1411b 1.14959 .37623 .48817 .09700 Uiso ? ? 1.00000 ? ? H1412a 1.18347 .47890 .57617 .18000 Uiso ? ? 1.00000 ? ? H1412b 1.21786 .42448 .61937 .18000 Uiso ? ? 1.00000 ? ? H1412c 1.28924 .44951 .56834 .18000 Uiso ? ? 1.00000 ? ? H143 .91911 .08247 .49962 .11500 Uiso ? ? 1.00000 ? ? H1442a .80676 -.01216 .45702 .32000 Uiso ? ? 1.00000 ? ? H1442b .69409 .00948 .45234 .32000 Uiso ? ? 1.00000 ? ? H1442c .71032 -.05458 .40296 .32000 Uiso ? ? 1.00000 ? ? H1443a .91038 .06910 .33646 .22000 Uiso ? ? 1.00000 ? ? H1443b .93513 .02466 .38989 .22000 Uiso ? ? 1.00000 ? ? H1443c .84269 -.01732 .33331 .22000 Uiso ? ? 1.00000 ? ? H1444a .64560 .08537 .36545 .32000 Uiso ? ? 1.00000 ? ? H1444b .73056 .10566 .32065 .32000 Uiso ? ? 1.00000 ? ? H1444c .66254 .01962 .31772 .32000 Uiso ? ? 1.00000 ? ? H145 .78494 .20762 .38198 .10500 Uiso ? ? 1.00000 ? ? H14a 1.08961 .15533 .58398 .09900 Uiso ? ? 1.00000 ? ? H14b 1.11571 .24481 .60335 .09900 Uiso ? ? 1.00000 ? ? H211 .63176 .55856 .99379 .09400 Uiso ? ? 1.00000 ? ? H213 .43774 .74150 .94441 .12600 Uiso ? ? 1.00000 ? ? H2142a .35865 .79343 .88231 .46000 Uiso ? ? 1.00000 ? ? H2142b .47667 .85100 .89400 .46000 Uiso ? ? 1.00000 ? ? H2142c .38700 .85731 .84231 .46000 Uiso ? ? 1.00000 ? ? H2143a .39139 .68919 .74230 .60000 Uiso ? ? 1.00000 ? ? H2143b .30252 .68601 .78509 .60000 Uiso ? ? 1.00000 ? ? H2143c .33169 .75468 .74866 .60000 Uiso ? ? 1.00000 ? ? H2144a .59983 .83939 .81807 .28000 Uiso ? ? 1.00000 ? ? H2144b .55236 .77520 .76065 .28000 Uiso ? ? 1.00000 ? ? H2144c .50582 .84659 .76899 .28000 Uiso ? ? 1.00000 ? ? H215 .55453 .66239 .78086 .15000 Uiso ? ? 1.00000 ? ? H21a .46550 .67970 1.02929 .06000 Uiso ? ? 1.00000 ? ? H21b .51043 .60719 1.03219 .06000 Uiso ? ? 1.00000 ? ? H2211a .68839 .58382 1.15668 .12600 Uiso ? ? 1.00000 ? ? H2211b .58704 .53807 1.10661 .12600 Uiso ? ? 1.00000 ? ? H2212a .69553 .45384 1.06863 .16000 Uiso ? ? 1.00000 ? ? H2212b .79688 .49959 1.11870 .16000 Uiso ? ? 1.00000 ? ? H2212c .68574 .45479 1.13884 .16000 Uiso ? ? 1.00000 ? ? H223 .90083 .83830 1.14655 .08900 Uiso ? ? 1.00000 ? ? H2242a .78381 .95555 1.04636 .19000 Uiso ? ? .50000 ? ? H2242b .65934 .93582 1.05373 .19000 Uiso ? ? .50000 ? ? H2242c .73993 1.01493 1.08546 .19000 Uiso ? ? .50000 ? ? H2243a .59809 .90269 1.15369 .18000 Uiso ? ? .50000 ? ? H2243b .68870 .90678 1.20929 .18000 Uiso ? ? .50000 ? ? H2243c .67812 .98287 1.18572 .18000 Uiso ? ? .50000 ? ? H2244a .87923 .94624 1.20523 .16500 Uiso ? ? .50000 ? ? H2244b .92964 .96362 1.14654 .16500 Uiso ? ? .50000 ? ? H2244c .87850 1.02247 1.18067 .16500 Uiso ? ? .50000 ? ? H2242'a .67795 .94036 1.04355 .25000 Uiso ? ? .50000 ? ? H2242'b .59510 .92037 1.08911 .25000 Uiso ? ? .50000 ? ? H2242'c .67388 1.00355 1.09679 .25000 Uiso ? ? .50000 ? ? H2243'a .67112 .91156 1.19606 .39000 Uiso ? ? .50000 ? ? H2243'b .79791 .92674 1.21777 .39000 Uiso ? ? .50000 ? ? H2243'c .74975 .99465 1.20342 .39000 Uiso ? ? .50000 ? ? H2244'a .93177 .95689 1.13834 .26000 Uiso ? ? .50000 ? ? H2244'b .87658 .95981 1.07238 .26000 Uiso ? ? .50000 ? ? H2244'c .88007 1.02453 1.12668 .26000 Uiso ? ? .50000 ? ? H225 .58996 .80960 1.05973 .07200 Uiso ? ? 1.00000 ? ? H22a .96373 .72147 1.16844 .06300 Uiso ? ? 1.00000 ? ? H22b .90306 .64172 1.12741 .06300 Uiso ? ? 1.00000 ? ? H231 .88462 .56556 .98152 .10300 Uiso ? ? 1.00000 ? ? H233 1.20261 .75229 .96744 .08300 Uiso ? ? 1.00000 ? ? H2342a 1.37137 .83296 1.01229 .26000 Uiso ? ? 1.00000 ? ? H2342b 1.29470 .87576 .97879 .26000 Uiso ? ? 1.00000 ? ? H2342c 1.39986 .92226 1.02462 .26000 Uiso ? ? 1.00000 ? ? H2343a 1.16646 .93900 1.04981 .29000 Uiso ? ? 1.00000 ? ? H2343b 1.18541 .93104 1.11910 .29000 Uiso ? ? 1.00000 ? ? H2343c 1.27957 .98257 1.09139 .29000 Uiso ? ? 1.00000 ? ? H2344a 1.31039 .85504 1.15976 .27000 Uiso ? ? 1.00000 ? ? H2344b 1.37554 .81557 1.11632 .27000 Uiso ? ? 1.00000 ? ? H2344c 1.40735 .90590 1.13298 .27000 Uiso ? ? 1.00000 ? ? H235 1.09358 .81652 1.12958 .06300 Uiso ? ? 1.00000 ? ? H23a 1.12762 .62691 .91103 .09000 Uiso ? ? 1.00000 ? ? H23b 1.04600 .55992 .93360 .09000 Uiso ? ? 1.00000 ? ? H2411a .78635 .43412 .83616 .11600 Uiso ? ? 1.00000 ? ? H2411b .88676 .43730 .88607 .11600 Uiso ? ? 1.00000 ? ? H2412a .76317 .40285 .95657 .11700 Uiso ? ? 1.00000 ? ? H2412b .66276 .39967 .90666 .11700 Uiso ? ? 1.00000 ? ? H2412c .73537 .34150 .89592 .11700 Uiso ? ? 1.00000 ? ? H243 .74327 .66337 .76109 .09300 Uiso ? ? 1.00000 ? ? H2442a 1.09953 .80908 .79733 .13500 Uiso ? ? .50000 ? ? H2442b 1.10956 .74153 .74972 .13500 Uiso ? ? .50000 ? ? H2442c 1.09648 .81740 .72890 .13500 Uiso ? ? .50000 ? ? H2443a .81422 .78591 .74366 .16000 Uiso ? ? .50000 ? ? H2443b .91058 .83623 .79453 .16000 Uiso ? ? .50000 ? ? H2443c .91410 .84420 .72607 .16000 Uiso ? ? .50000 ? ? H2444a .94983 .65998 .67500 .14000 Uiso ? ? .50000 ? ? H2444b .83596 .67884 .67181 .14000 Uiso ? ? .50000 ? ? H2444c .93621 .73576 .65270 .14000 Uiso ? ? .50000 ? ? H2442'a .98576 .84235 .81423 .25000 Uiso ? ? .50000 ? ? H2442'b 1.08921 .81213 .80762 .25000 Uiso ? ? .50000 ? ? H2442'c 1.04697 .85672 .75839 .25000 Uiso ? ? .50000 ? ? H2443'a .80564 .71376 .68842 .26000 Uiso ? ? .50000 ? ? H2443'b .81129 .78262 .73931 .26000 Uiso ? ? .50000 ? ? H2443'c .87359 .79676 .68425 .26000 Uiso ? ? .50000 ? ? H2444'a 1.07580 .70297 .72736 .29000 Uiso ? ? .50000 ? ? H2444'b .96498 .66390 .68251 .29000 Uiso ? ? .50000 ? ? H2444'c 1.03355 .74708 .67773 .29000 Uiso ? ? .50000 ? ? H245 1.08255 .70360 .83754 .11300 Uiso ? ? 1.00000 ? ? H24a .61406 .54790 .78133 .06700 Uiso ? ? 1.00000 ? ? H24b .64049 .51254 .83998 .06700 Uiso ? ? 1.00000 ? ? H101a .58565 .06845 .53736 .60000 Uiso ? ? 1.00000 ? ? H101b .60087 .12415 .48490 .60000 Uiso ? ? 1.00000 ? ? H101c .48545 .07699 .49611 .60000 Uiso ? ? 1.00000 ? ? H103a .48785 .22069 .56473 .33500 Uiso ? ? 1.00000 ? ? H103b .42289 .13980 .52734 .33500 Uiso ? ? 1.00000 ? ? H103c .49776 .20047 .49595 .33500 Uiso ? ? 1.00000 ? ? H201a .83165 .87876 .86128 .38200 Uiso ? ? 1.00000 ? ? H201b .84986 .94501 .91655 .38200 Uiso ? ? 1.00000 ? ? H201c .74523 .87446 .90567 .38200 Uiso ? ? 1.00000 ? ? H203a 1.02429 .87201 .93479 .42200 Uiso ? ? 1.00000 ? ? H203b .98745 .86906 .99880 .42200 Uiso ? ? 1.00000 ? ? H203c .99501 .94286 .96870 .42200 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O111 .0675(16) .0504(13) .110(2) .0156(11) .0190(14) .0113(12) C111 .057(2) .0537(19) .073(2) .0205(16) -.0033(16) .0136(16) C112 .067(2) .059(2) .056(2) .0206(17) -.0024(16) .0183(15) C113 .085(3) .068(2) .065(2) .019(2) .0112(19) .0254(17) C114 .090(3) .052(2) .080(2) .0121(18) .007(2) .0155(17) C1141 .124(4) .065(3) .131(4) .003(2) .038(3) .018(2) C1142 .138(6) .110(5) .425(13) -.012(4) .067(7) .066(6) C1143 .345(10) .071(3) .205(7) -.070(5) .127(7) -.033(4) C1144 .343(11) .105(4) .202(7) .051(5) .037(7) .093(4) C115 .088(3) .053(2) .086(3) .0276(19) .007(2) .0148(17) C116 .061(2) .059(2) .080(2) .0262(17) .0039(18) .0184(17) C11 .078(2) .067(2) .0511(19) .0260(18) -.0027(17) .0131(16) O121 .0554(13) .0525(12) .0509(12) .0149(10) .0031(10) -.0001(9) C1211 .067(2) .058(2) .075(2) .0082(17) -.0010(18) -.0119(17) C1212 .074(3) .095(3) .156(4) -.005(2) .013(3) -.027(3) C121 .0500(19) .0487(17) .0400(16) .0131(14) .0026(13) .0012(13) C122 .060(2) .0516(17) .0397(16) .0202(15) .0037(14) .0004(13) C123 .056(2) .074(2) .0524(19) .0263(17) .0077(15) .0066(16) C124 .056(2) .078(2) .0510(19) .0111(17) .0044(16) .0071(16) C1241 .062(3) .113(3) .088(3) .009(2) .016(2) .017(2) C1242 .058(6) .216(12) .212(12) .023(7) .002(6) .139(10) C1243 .077(6) .161(8) .080(5) .014(5) .046(5) -.004(5) C1244 .108(7) .094(6) .124(7) -.038(5) .038(6) -.015(5) C1242' .061(7) .235(14) .244(15) .012(8) .067(8) .006(11) C1243' .093(10) .80(5) .59(4) .072(18) .106(16) .61(4) C1244' .053(7) .36(2) .165(11) -.047(9) .012(7) -.002(12) C125 .072(2) .072(2) .0504(19) .0104(18) .0082(17) .0125(16) C126 .067(2) .0576(19) .0400(16) .0184(16) .0000(15) .0059(14) C12 .067(2) .0494(18) .0519(18) .0262(15) .0060(15) .0070(14) O131 .0518(14) .0725(14) .0676(14) .0185(11) .0057(11) .0035(11) C131 .055(2) .0492(17) .0529(18) .0161(14) .0074(15) .0140(14) C132 .062(2) .0580(19) .0513(18) .0217(16) .0175(15) .0140(14) C133 .070(2) .069(2) .0441(17) .0237(17) .0072(16) .0079(15) C134 .058(2) .062(2) .0526(18) .0207(16) .0097(15) .0090(15) C1341 .061(2) .086(2) .062(2) .0209(19) -.0015(17) -.0013(18) C1342 .092(3) .091(3) .133(4) .012(3) -.017(3) -.011(3) C1343 .094(3) .133(4) .077(3) .043(3) -.004(2) .032(2) C1344 .058(3) .152(4) .093(3) .025(3) .001(2) .004(3) C135 .057(2) .0599(19) .0480(17) .0235(16) .0071(15) .0096(14) C136 .059(2) .0463(17) .0479(17) .0222(14) .0104(14) .0127(13) C13 .070(2) .076(2) .058(2) .0264(18) .0263(17) .0175(17) O141 .0487(14) .0561(13) .0877(16) .0110(10) .0152(11) .0059(11) C1411 .051(2) .083(3) .120(3) .0092(19) .028(2) .025(2) C1412 .069(3) .084(3) .132(4) -.001(2) .004(2) .022(2) C141 .049(2) .0531(18) .076(2) .0160(15) .0222(16) .0042(16) C142 .057(2) .057(2) .079(2) .0207(16) .0225(17) .0065(16) C143 .082(3) .058(2) .088(3) .0222(19) .030(2) .0064(18) C144 .084(3) .063(2) .078(2) .0091(19) .031(2) -.0021(18) C1441 .119(4) .082(3) .091(3) -.007(3) .021(3) -.014(2) C1442 .334(10) .127(5) .135(5) -.121(6) .036(6) -.015(4) C1443 .233(7) .132(5) .165(6) .062(5) .040(5) -.065(4) C1444 .151(5) .140(5) .167(6) .003(4) -.019(4) -.060(4) C145 .065(2) .076(2) .067(2) .0128(18) .0277(18) -.0014(18) C146 .057(2) .064(2) .063(2) .0215(16) .0289(16) .0106(16) C14 .058(2) .066(2) .101(3) .0301(18) .015(2) .014(2) O211 .0755(15) .0652(13) .0520(12) .0274(11) .0143(11) .0147(10) C211 .0432(18) .0533(18) .0513(17) .0053(14) .0075(14) .0068(14) C212 .0392(18) .0545(18) .0486(17) .0069(14) .0094(13) .0051(14) C213 .051(2) .068(2) .0569(19) .0183(16) .0127(15) .0126(16) C214 .061(2) .071(2) .059(2) .0218(17) .0134(16) .0161(16) C2141 .113(3) .113(3) .083(3) .068(3) .030(2) .043(2) C2142 .69(2) .372(11) .143(6) .461(13) .201(9) .155(7) C2143 .212(7) .229(7) .161(6) .124(6) -.064(5) .026(5) C2144 .254(8) .191(6) .207(7) .127(6) .113(6) .149(5) C215 .052(2) .071(2) .0509(18) .0145(16) .0112(15) .0114(15) C216 .0406(18) .0553(18) .0474(17) .0065(14) .0075(13) .0038(14) C21 .0447(19) .069(2) .0521(18) .0132(15) .0158(14) .0131(15) O221 .0683(15) .0543(12) .0566(13) .0176(11) .0167(11) .0133(10) C221 .0495(19) .0541(17) .0390(15) .0112(14) .0135(13) .0084(13) C2211 .087(3) .066(2) .086(3) .023(2) .041(2) .0336(19) C2212 .096(3) .077(3) .148(4) .025(2) .030(3) .051(3) C222 .0484(19) .065(2) .0389(16) .0151(15) .0098(13) .0101(14) C223 .053(2) .068(2) .0522(19) .0049(16) .0093(15) -.0024(15) C224 .068(2) .056(2) .060(2) .0152(16) .0192(17) .0033(15) C2241 .103(3) .059(2) .103(3) .021(2) .021(2) -.004(2) C2242 .184(11) .066(5) .137(9) .021(6) -.016(7) .041(5) C2243 .116(8) .088(6) .160(9) .040(5) .045(7) -.031(6) C2244 .099(7) .052(5) .160(9) -.008(4) .006(6) -.034(5) C2242' .169(12) .056(6) .304(17) .026(6) .021(11) .034(8) C2243' .63(3) .084(8) .125(10) .100(13) .151(16) -.012(7) C2244' .208(14) .072(7) .246(15) -.019(7) .100(12) -.009(8) C225 .058(2) .062(2) .0528(18) .0223(16) .0140(15) .0073(15) C226 .0433(18) .0567(18) .0411(16) .0113(14) .0138(13) .0083(13) C22 .054(2) .081(2) .0421(17) .0184(17) .0029(14) .0121(15) O231 .0675(15) .0733(15) .0553(13) .0012(12) .0123(11) .0027(11) C231 .0458(19) .0607(19) .0495(17) .0163(15) .0015(14) .0115(14) C232 .0493(19) .0626(19) .0441(16) .0247(15) .0070(14) .0128(14) C233 .053(2) .066(2) .0513(18) .0202(16) .0114(15) .0173(15) C234 .058(2) .0568(19) .0552(19) .0157(15) .0100(15) .0140(15) C2341 .079(3) .059(2) .079(2) .0029(18) .021(2) .0108(18) C2342 .155(5) .132(4) .125(4) -.053(4) .070(4) -.003(3) C2343 .167(6) .064(3) .259(7) .012(3) .067(5) -.008(4) C2344 .090(4) .156(5) .126(4) -.033(3) -.024(3) .032(3) C235 .057(2) .064(2) .0491(18) .0238(16) .0068(15) .0091(15) C236 .0463(19) .068(2) .0449(17) .0195(15) .0041(14) .0156(14) C23 .059(2) .061(2) .0527(18) .0254(16) .0078(15) .0054(15) O241 .0775(15) .0458(11) .0519(12) .0179(10) .0208(11) .0091(9) C2411 .082(3) .0459(18) .082(2) .0205(17) .026(2) .0102(16) C2412 .095(3) .059(2) .093(3) .020(2) .028(2) .0288(19) C241 .057(2) .0441(16) .0427(16) .0160(14) .0144(14) .0047(12) C242 .0514(19) .0453(16) .0463(16) .0131(14) .0118(14) -.0007(13) C243 .055(2) .0544(18) .0484(17) .0194(15) .0100(14) .0061(14) C244 .057(2) .0472(17) .0498(17) .0163(14) .0138(15) .0083(13) C2441 .074(2) .061(2) .070(2) .0200(17) .0218(18) .0238(17) C2442 .084(6) .084(5) .107(6) -.002(4) .028(5) .030(5) C2443 .096(7) .062(5) .178(9) .032(4) .051(6) .047(5) C2444 .113(7) .103(6) .063(5) .035(5) .028(4) .040(4) C2442' .323(18) .067(6) .097(7) -.065(8) .019(9) .018(5) C2443' .109(9) .218(13) .339(18) .007(8) -.014(10) .248(14) C2444' .299(16) .157(10) .167(11) .112(10) .178(12) .100(8) C245 .051(2) .0531(18) .0538(18) .0155(15) .0135(15) .0051(14) C246 .0489(19) .0503(17) .0463(17) .0189(14) .0108(14) .0030(13) C24 .054(2) .0594(19) .0486(18) .0092(15) .0053(15) .0015(14) C101 .209(11) .239(11) 1.16(4) .008(9) -.037(18) -.374(19) C102 .124(6) .190(7) .545(17) .034(5) -.112(8) -.199(9) O102 .222(5) .215(5) .205(5) .035(4) .010(4) .015(4) C103 .245(10) .396(14) .240(10) .045(10) .028(8) .186(10) C201 .393(13) .236(8) .274(10) .219(9) -.019(9) .111(7) C202 .127(4) .085(3) .133(4) .019(3) .005(3) .022(3) O202 .318(7) .174(4) .264(6) .034(4) .126(5) .032(4) C203 .157(7) .221(9) .407(14) -.096(7) -.041(8) .057(8) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O111 C111 . . 1.369(3) ? O111 H111 . . 1.022 ? C111 C112 . . 1.391(5) ? C111 C116 . . 1.394(5) ? C112 C113 . . 1.387(4) ? C112 C11 . . 1.527(5) ? C113 C114 . . 1.379(5) ? C113 H113 . . .955 ? C114 C1141 . . 1.526(5) ? C114 C115 . . 1.390(6) ? C1141 C1142 . . 1.481(9) ? C1141 C1143 . . 1.509(8) ? C1141 C1144 . . 1.534(9) ? C1142 H1142a . . 1.009 ? C1142 H1142b . . .856 ? C1142 H1142c . . 1.009 ? C1143 H1143a . . .874 ? C1143 H1143b . . 1.211 ? C1143 H1143c . . .970 ? C1144 H1144a . . 1.060 ? C1144 H1144b . . .898 ? C1144 H1144c . . .941 ? C115 C116 . . 1.403(4) ? C115 H115 . . 1.010 ? C116 C14 . . 1.511(5) ? C11 C126 . . 1.510(5) ? C11 H11a . . .931 ? C11 H11b . . .994 ? O121 C1211 . . 1.436(3) ? O121 C121 . . 1.402(3) ? C1211 C1212 . . 1.471(6) ? C1211 H1211a . . 1.003 ? C1211 H1211b . . .979 ? C1212 H1212a . . 1.130 ? C1212 H1212b . . .992 ? C1212 H1212c . . .836 ? C121 C122 . . 1.373(4) ? C121 C126 . . 1.381(4) ? C122 C123 . . 1.396(4) ? C122 C12 . . 1.528(4) ? C123 C124 . . 1.387(5) ? C123 H123 . . 1.020 ? C124 C1241 . . 1.538(5) ? C124 C125 . . 1.385(5) ? C1241 C1242 . . 1.479(13) ? C1241 C1243 . . 1.561(9) ? C1241 C1244 . . 1.537(9) ? C1241 C1242' . . 1.570(15) ? C1241 C1243' . . 1.33(3) ? C1241 C1244' . . 1.576(12) ? C1242 H1242a . . .735 ? C1242 H1242b . . 1.274 ? C1242 H1242c . . .989 ? C1243 H1243a . . .931 ? C1243 H1243b . . .994 ? C1243 H1243c . . .932 ? C1244 H1244a . . .861 ? C1244 H1244b . . 1.139 ? C1244 H1244c . . .951 ? C1242' H1242'a . . .751 ? C1242' H1242'b . . 1.162 ? C1242' H1242'c . . 1.035 ? C1243' H1243'a . . .76 ? C1243' H1243'b . . 1.37 ? C1243' H1243'c . . 1.09 ? C1244' H1244'a . . .602 ? C1244' H1244'b . . 1.308 ? C1244' H1244'c . . 1.092 ? C125 C126 . . 1.401(5) ? C125 H125 . . .964 ? C12 C136 . . 1.526(4) ? C12 H12a . . .928 ? C12 H12b . . .984 ? O131 C131 . . 1.379(3) ? O131 H131 . . 1.054 ? C131 C132 . . 1.404(4) ? C131 C136 . . 1.390(5) ? C132 C133 . . 1.378(4) ? C132 C13 . . 1.520(5) ? C133 C134 . . 1.402(5) ? C133 H133 . . .936 ? C134 C1341 . . 1.541(4) ? C134 C135 . . 1.384(4) ? C1341 C1342 . . 1.518(5) ? C1341 C1343 . . 1.553(6) ? C1341 C1344 . . 1.511(6) ? C1342 H1342a . . .971 ? C1342 H1342b . . .963 ? C1342 H1342c . . .984 ? C1343 H1343a . . .987 ? C1343 H1343b . . .981 ? C1343 H1343c . . .931 ? C1344 H1344a . . .986 ? C1344 H1344b . . .917 ? C1344 H1344c . . 1.002 ? C135 C136 . . 1.385(4) ? C135 H135 . . 1.050 ? C13 C146 . . 1.509(5) ? C13 H13a . . .945 ? C13 H13b . . 1.028 ? O141 C1411 . . 1.442(4) ? O141 C141 . . 1.398(3) ? C1411 C1412 . . 1.481(5) ? C1411 H1411a . . 1.036 ? C1411 H1411b . . .969 ? C1412 H1412a . . .948 ? C1412 H1412b . . .965 ? C1412 H1412c . . .974 ? C141 C142 . . 1.392(5) ? C141 C146 . . 1.389(4) ? C142 C143 . . 1.389(4) ? C142 C14 . . 1.517(5) ? C143 C144 . . 1.384(5) ? C143 H143 . . 1.013 ? C144 C1441 . . 1.543(5) ? C144 C145 . . 1.396(5) ? C1441 C1442 . . 1.513(8) ? C1441 C1443 . . 1.550(9) ? C1441 C1444 . . 1.513(8) ? C1442 H1442a . . 1.061 ? C1442 H1442b . . .845 ? C1442 H1442c . . .997 ? C1443 H1443a . . .993 ? C1443 H1443b . . .959 ? C1443 H1443c . . .896 ? C1444 H1444a . . 1.080 ? C1444 H1444b . . .898 ? C1444 H1444c . . .914 ? C145 C146 . . 1.396(4) ? C145 H145 . . 1.039 ? C14 H14a . . 1.073 ? C14 H14b . . 1.024 ? O211 C211 . . 1.370(4) ? O211 H211 . . 1.055 ? C211 C212 . . 1.394(4) ? C211 C216 . . 1.400(4) ? C212 C213 . . 1.379(5) ? C212 C21 . . 1.523(4) ? C213 C214 . . 1.409(4) ? C213 H213 . . 1.178 ? C214 C2141 . . 1.525(6) ? C214 C215 . . 1.399(5) ? C2141 C2142 . . 1.429(12) ? C2141 C2143 . . 1.585(7) ? C2141 C2144 . . 1.492(9) ? C2142 H2142a . . .888 ? C2142 H2142b . . 1.025 ? C2142 H2142c . . .943 ? C2143 H2143a . . .954 ? C2143 H2143b . . .931 ? C2143 H2143c . . .947 ? C2144 H2144a . . .942 ? C2144 H2144b . . .937 ? C2144 H2144c . . .956 ? C215 C216 . . 1.373(5) ? C215 H215 . . 1.059 ? C216 C24 . . 1.515(5) ? C21 C226 . . 1.519(3) ? C21 H21a . . 1.029 ? C21 H21b . . .969 ? O221 C221 . . 1.392(3) ? O221 C2211 . . 1.444(4) ? C221 C222 . . 1.388(3) ? C221 C226 . . 1.387(4) ? C2211 C2212 . . 1.468(6) ? C2211 H2211a . . .945 ? C2211 H2211b . . 1.082 ? C2212 H2212a . . .968 ? C2212 H2212b . . .977 ? C2212 H2212c . . .974 ? C222 C223 . . 1.383(4) ? C222 C22 . . 1.516(5) ? C223 C224 . . 1.396(5) ? C223 H223 . . .920 ? C224 C2241 . . 1.530(5) ? C224 C225 . . 1.393(4) ? C2241 C2242 . . 1.462(11) ? C2241 C2243 . . 1.573(12) ? C2241 C2244 . . 1.524(9) ? C2241 C2242' . . 1.574(15) ? C2241 C2243' . . 1.415(15) ? C2241 C2244' . . 1.586(14) ? C2242 C2242' . . .871(19) ? C2242 C2244' . . 1.704(18) ? C2242 H2242a . . .977 ? C2242 H2242b . . .960 ? C2242 H2242c . . .942 ? C2243 H2243a . . .945 ? C2243 H2243b . . .973 ? C2243 H2243c . . .961 ? C2244 H2244a . . 1.037 ? C2244 H2244b . . .875 ? C2244 H2244c . . .975 ? C2242' H2242'a . . .972 ? C2242' H2242'b . . .944 ? C2242' H2242'c . . .961 ? C2243' H2243'a . . 1.02 ? C2243' H2243'b . . .928 ? C2243' H2243'c . . .945 ? C2244' H2244'a . . 1.108 ? C2244' H2244'b . . .782 ? C2244' H2244'c . . .978 ? C225 C226 . . 1.383(4) ? C225 H225 . . .983 ? C22 C236 . . 1.526(4) ? C22 H22a . . .926 ? C22 H22b . . .971 ? O231 C231 . . 1.370(3) ? O231 H231 . . .9786 ? C231 C232 . . 1.393(4) ? C231 C236 . . 1.398(4) ? C232 C233 . . 1.388(4) ? C232 C23 . . 1.529(4) ? C233 C234 . . 1.381(4) ? C233 H233 . . 1.043 ? C234 C2341 . . 1.543(4) ? C234 C235 . . 1.397(5) ? C2341 C2342 . . 1.511(7) ? C2341 C2343 . . 1.511(7) ? C2341 C2344 . . 1.530(6) ? C2342 H2342a . . 1.004 ? C2342 H2342b . . .895 ? C2342 H2342c . . .999 ? C2343 H2343a . . 1.029 ? C2343 H2343b . . 1.036 ? C2343 H2343c . . .869 ? C2344 H2344a . . .936 ? C2344 H2344b . . .947 ? C2344 H2344c . . .997 ? C235 C236 . . 1.382(4) ? C235 H235 . . .993 ? C23 C246 . . 1.519(4) ? C23 H23a . . 1.108 ? C23 H23b . . .978 ? O241 C2411 . . 1.434(4) ? O241 C241 . . 1.389(3) ? C2411 C2412 . . 1.486(5) ? C2411 H2411a . . .961 ? C2411 H2411b . . .979 ? C2412 H2412a . . .955 ? C2412 H2412b . . 1.039 ? C2412 H2412c . . .916 ? C241 C242 . . 1.395(4) ? C241 C246 . . 1.392(4) ? C242 C243 . . 1.384(4) ? C242 C24 . . 1.523(4) ? C243 C244 . . 1.395(4) ? C243 H243 . . 1.038 ? C244 C2441 . . 1.532(5) ? C244 C245 . . 1.383(4) ? C2441 C2442 . . 1.524(8) ? C2441 C2443 . . 1.495(10) ? C2441 C2444 . . 1.571(7) ? C2441 C2442' . . 1.534(9) ? C2441 C2443' . . 1.480(14) ? C2441 C2444' . . 1.507(15) ? C2442 C2442' . . 1.214(16) ? C2442 C2444' . . 1.547(12) ? C2442 H2442a . . .927 ? C2442 H2442b . . .950 ? C2442 H2442c . . .958 ? C2443 H2443a . . .994 ? C2443 H2443b . . .937 ? C2443 H2443c . . .926 ? C2444 H2444a . . .943 ? C2444 H2444b . . .971 ? C2444 H2444c . . .953 ? C2442' H2442'a . . .970 ? C2442' H2442'b . . .917 ? C2442' H2442'c . . .941 ? C2443' H2443'a . . 1.029 ? C2443' H2443'b . . .868 ? C2443' H2443'c . . .994 ? C2444' H2444'a . . .861 ? C2444' H2444'b . . .983 ? C2444' H2444'c . . .989 ? C245 C246 . . 1.396(4) ? C245 H245 . . 1.135 ? C24 H24a . . .908 ? C24 H24b . . .897 ? C101 C102 . . 1.11(2) ? C101 H101a . . 1.056 ? C101 H101b . . .84 ? C101 H101c . . .967 ? C102 O102 . . 1.535(8) ? C102 C103 . . 1.234(14) ? C103 H103a . . 1.011 ? C103 H103b . . 1.025 ? C103 H103c . . .948 ? C201 C202 . . 1.134(12) ? C201 H201a . . .991 ? C201 H201b . . .964 ? C201 H201c . . .942 ? C202 O202 . . 1.508(7) ? C202 C203 . . 1.312(9) ? C203 H203a . . .955 ? C203 H203b . . .978 ? C203 H203c . . .956 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C111 O111 H111 . . . 113.9 ? O111 C111 C112 . . . 122.2(3) ? O111 C111 C116 . . . 116.9(3) ? C112 C111 C116 . . . 120.9(3) ? C111 C112 C113 . . . 118.2(3) ? C111 C112 C11 . . . 122.0(3) ? C113 C112 C11 . . . 119.8(3) ? C112 C113 C114 . . . 123.5(3) ? C112 C113 H113 . . . 119.0 ? C114 C113 H113 . . . 116.6 ? C113 C114 C1141 . . . 121.7(4) ? C113 C114 C115 . . . 116.9(3) ? C1141 C114 C115 . . . 121.4(3) ? C114 C1141 C1142 . . . 112.1(4) ? C114 C1141 C1143 . . . 112.0(4) ? C114 C1141 C1144 . . . 107.3(4) ? C1142 C1141 C1143 . . . 109.5(5) ? C1142 C1141 C1144 . . . 107.2(6) ? C1143 C1141 C1144 . . . 108.5(5) ? C1141 C1142 H1142a . . . 105.4 ? C1141 C1142 H1142b . . . 116.1 ? C1141 C1142 H1142c . . . 108.4 ? H1142a C1142 H1142b . . . 112.7 ? H1142a C1142 H1142c . . . 100.6 ? H1142b C1142 H1142c . . . 112.3 ? C1141 C1143 H1143a . . . 124.6 ? C1141 C1143 H1143b . . . 101.2 ? C1141 C1143 H1143c . . . 117.4 ? H1143a C1143 H1143b . . . 95.2 ? H1143a C1143 H1143c . . . 114.9 ? H1143b C1143 H1143c . . . 90.4 ? C1141 C1144 H1144a . . . 104.5 ? C1141 C1144 H1144b . . . 115.7 ? C1141 C1144 H1144c . . . 110.7 ? H1144a C1144 H1144b . . . 105.3 ? H1144a C1144 H1144c . . . 102.5 ? H1144b C1144 H1144c . . . 116.3 ? C114 C115 C116 . . . 122.2(3) ? C114 C115 H115 . . . 117.1 ? C116 C115 H115 . . . 119.9 ? C111 C116 C115 . . . 118.3(3) ? C111 C116 C14 . . . 121.0(3) ? C115 C116 C14 . . . 120.6(3) ? C112 C11 C126 . . . 113.6(2) ? C112 C11 H11a . . . 107.4 ? C112 C11 H11b . . . 104.9 ? C126 C11 H11a . . . 115.7 ? C126 C11 H11b . . . 106.7 ? H11a C11 H11b . . . 107.9 ? C1211 O121 C121 . . . 114.7(2) ? O121 C1211 C1212 . . . 109.6(3) ? O121 C1211 H1211a . . . 114.0 ? O121 C1211 H1211b . . . 115.6 ? C1212 C1211 H1211a . . . 103.1 ? C1212 C1211 H1211b . . . 110.3 ? H1211a C1211 H1211b . . . 103.4 ? C1211 C1212 H1212a . . . 104.8 ? C1211 C1212 H1212b . . . 113.8 ? C1211 C1212 H1212c . . . 115.2 ? H1212a C1212 H1212b . . . 94.1 ? H1212a C1212 H1212c . . . 106.0 ? H1212b C1212 H1212c . . . 119.2 ? O121 C121 C122 . . . 119.8(2) ? O121 C121 C126 . . . 117.9(3) ? C122 C121 C126 . . . 122.2(3) ? C121 C122 C123 . . . 117.9(3) ? C121 C122 C12 . . . 122.2(3) ? C123 C122 C12 . . . 119.7(3) ? C122 C123 C124 . . . 122.4(3) ? C122 C123 H123 . . . 117.8 ? C124 C123 H123 . . . 118.9 ? C123 C124 C1241 . . . 122.0(3) ? C123 C124 C125 . . . 117.2(3) ? C1241 C124 C125 . . . 120.8(3) ? C124 C1241 C1242 . . . 116.6(5) ? C124 C1241 C1243 . . . 107.0(4) ? C124 C1241 C1244 . . . 108.6(5) ? C124 C1241 C1242' . . . 105.3(5) ? C124 C1241 C1243' . . . 117.6(7) ? C124 C1241 C1244' . . . 106.9(5) ? C1242 C1241 C1243 . . . 105.4(7) ? C1242 C1241 C1244 . . . 113.7(6) ? C1243 C1241 C1244 . . . 104.7(6) ? C1242' C1241 C1243' . . . 113.5(13) ? C1242' C1241 C1244' . . . 98.3(8) ? C1243' C1241 C1244' . . . 113.3(11) ? C1241 C1242 H1242a . . . 122.4 ? C1241 C1242 H1242b . . . 90.9 ? C1241 C1242 H1242c . . . 112.1 ? H1242a C1242 H1242b . . . 97.5 ? H1242a C1242 H1242c . . . 125.4 ? H1242b C1242 H1242c . . . 84.6 ? C1241 C1243 H1243a . . . 111.3 ? C1241 C1243 H1243b . . . 108.3 ? C1241 C1243 H1243c . . . 107.7 ? H1243a C1243 H1243b . . . 107.4 ? H1243a C1243 H1243c . . . 113.8 ? H1243b C1243 H1243c . . . 108.2 ? C1241 C1244 H1244a . . . 121.2 ? C1241 C1244 H1244b . . . 103.3 ? C1241 C1244 H1244c . . . 111.0 ? H1244a C1244 H1244b . . . 100.8 ? H1244a C1244 H1244c . . . 118.7 ? H1244b C1244 H1244c . . . 96.1 ? C1241 C1242' H1242'a . . . 127.0 ? C1241 C1242' H1242'b . . . 100.0 ? C1241 C1242' H1242'c . . . 104.3 ? H1242'a C1242' H1242'b . . . 106.3 ? H1242'a C1242' H1242'c . . . 120.5 ? H1242'b C1242' H1242'c . . . 90.1 ? C1241 C1243' H1243'a . . . 133 ? C1241 C1243' H1243'b . . . 91.9 ? C1241 C1243' H1243'c . . . 115 ? H1243'a C1243' H1243'b . . . 89 ? H1243'a C1243' H1243'c . . . 111 ? H1243'b C1243' H1243'c . . . 76.3 ? C1241 C1244' H1244'a . . . 131.8 ? C1241 C1244' H1244'b . . . 88.4 ? C1241 C1244' H1244'c . . . 97.3 ? H1244'a C1244' H1244'b . . . 102.3 ? H1244'a C1244' H1244'c . . . 130.7 ? H1244'b C1244' H1244'c . . . 80.1 ? C124 C125 C126 . . . 122.2(3) ? C124 C125 H125 . . . 119.8 ? C126 C125 H125 . . . 117.8 ? C11 C126 C121 . . . 122.2(3) ? C11 C126 C125 . . . 120.0(3) ? C121 C126 C125 . . . 117.8(3) ? C122 C12 C136 . . . 111.3(2) ? C122 C12 H12a . . . 111.2 ? C122 C12 H12b . . . 107.2 ? C136 C12 H12a . . . 108.5 ? C136 C12 H12b . . . 109.5 ? H12a C12 H12b . . . 109.2 ? C131 O131 H131 . . . 105.34 ? O131 C131 C132 . . . 121.6(3) ? O131 C131 C136 . . . 117.7(2) ? C132 C131 C136 . . . 120.7(3) ? C131 C132 C133 . . . 118.0(3) ? C131 C132 C13 . . . 122.0(3) ? C133 C132 C13 . . . 120.0(3) ? C132 C133 C134 . . . 123.2(3) ? C132 C133 H133 . . . 120.8 ? C134 C133 H133 . . . 115.8 ? C133 C134 C1341 . . . 120.2(3) ? C133 C134 C135 . . . 116.4(3) ? C1341 C134 C135 . . . 123.2(3) ? C134 C1341 C1342 . . . 110.3(3) ? C134 C1341 C1343 . . . 108.3(3) ? C134 C1341 C1344 . . . 111.8(3) ? C1342 C1341 C1343 . . . 108.9(3) ? C1342 C1341 C1344 . . . 110.1(3) ? C1343 C1341 C1344 . . . 107.3(4) ? C1341 C1342 H1342a . . . 111.8 ? C1341 C1342 H1342b . . . 115.4 ? C1341 C1342 H1342c . . . 110.4 ? H1342a C1342 H1342b . . . 107.2 ? H1342a C1342 H1342c . . . 105.6 ? H1342b C1342 H1342c . . . 105.9 ? C1341 C1343 H1343a . . . 112.4 ? C1341 C1343 H1343b . . . 111.3 ? C1341 C1343 H1343c . . . 109.2 ? H1343a C1343 H1343b . . . 104.8 ? H1343a C1343 H1343c . . . 109.1 ? H1343b C1343 H1343c . . . 110.0 ? C1341 C1344 H1344a . . . 109.9 ? C1341 C1344 H1344b . . . 112.9 ? C1341 C1344 H1344c . . . 117.3 ? H1344a C1344 H1344b . . . 109.7 ? H1344a C1344 H1344c . . . 100.6 ? H1344b C1344 H1344c . . . 105.7 ? C134 C135 C136 . . . 122.8(3) ? C134 C135 H135 . . . 119.6 ? C136 C135 H135 . . . 117.4 ? C12 C136 C131 . . . 120.8(2) ? C12 C136 C135 . . . 120.3(3) ? C131 C136 C135 . . . 118.8(3) ? C132 C13 C146 . . . 113.0(3) ? C132 C13 H13a . . . 110.1 ? C132 C13 H13b . . . 102.9 ? C146 C13 H13a . . . 116.4 ? C146 C13 H13b . . . 109.2 ? H13a C13 H13b . . . 104.0 ? C1411 O141 C141 . . . 114.1(3) ? O141 C1411 C1412 . . . 108.3(3) ? O141 C1411 H1411a . . . 106.1 ? O141 C1411 H1411b . . . 111.3 ? C1412 C1411 H1411a . . . 112.6 ? C1412 C1411 H1411b . . . 116.3 ? H1411a C1411 H1411b . . . 101.8 ? C1411 C1412 H1412a . . . 111.4 ? C1411 C1412 H1412b . . . 113.0 ? C1411 C1412 H1412c . . . 105.1 ? H1412a C1412 H1412b . . . 108.8 ? H1412a C1412 H1412c . . . 110.0 ? H1412b C1412 H1412c . . . 108.4 ? O141 C141 C142 . . . 119.1(3) ? O141 C141 C146 . . . 118.5(3) ? C142 C141 C146 . . . 122.3(2) ? C141 C142 C143 . . . 117.2(3) ? C141 C142 C14 . . . 122.8(3) ? C143 C142 C14 . . . 119.9(3) ? C142 C143 C144 . . . 123.0(3) ? C142 C143 H143 . . . 121.1 ? C144 C143 H143 . . . 115.6 ? C143 C144 C1441 . . . 120.4(3) ? C143 C144 C145 . . . 117.6(3) ? C1441 C144 C145 . . . 121.9(3) ? C144 C1441 C1442 . . . 109.5(4) ? C144 C1441 C1443 . . . 108.1(4) ? C144 C1441 C1444 . . . 112.7(4) ? C1442 C1441 C1443 . . . 108.7(5) ? C1442 C1441 C1444 . . . 111.9(5) ? C1443 C1441 C1444 . . . 105.7(4) ? C1441 C1442 H1442a . . . 104.7 ? C1441 C1442 H1442b . . . 117.2 ? C1441 C1442 H1442c . . . 109.3 ? H1442a C1442 H1442b . . . 109.4 ? H1442a C1442 H1442c . . . 98.4 ? H1442b C1442 H1442c . . . 115.7 ? C1441 C1443 H1443a . . . 105.8 ? C1441 C1443 H1443b . . . 108.4 ? C1441 C1443 H1443c . . . 109.9 ? H1443a C1443 H1443b . . . 105.6 ? H1443a C1443 H1443c . . . 111.7 ? H1443b C1443 H1443c . . . 114.9 ? C1441 C1444 H1444a . . . 102.5 ? C1441 C1444 H1444b . . . 113.5 ? C1441 C1444 H1444c . . . 112.8 ? H1444a C1444 H1444b . . . 103.5 ? H1444a C1444 H1444c . . . 102.9 ? H1444b C1444 H1444c . . . 118.9 ? C144 C145 C146 . . . 121.7(3) ? C144 C145 H145 . . . 120.2 ? C146 C145 H145 . . . 117.8 ? C13 C146 C141 . . . 122.0(2) ? C13 C146 C145 . . . 120.0(3) ? C141 C146 C145 . . . 117.9(3) ? C116 C14 C142 . . . 111.3(3) ? C116 C14 H14a . . . 110.1 ? C116 C14 H14b . . . 113.7 ? C142 C14 H14a . . . 111.2 ? C142 C14 H14b . . . 113.8 ? H14a C14 H14b . . . 95.8 ? C211 O211 H211 . . . 116.2 ? O211 C211 C212 . . . 121.4(3) ? O211 C211 C216 . . . 118.0(3) ? C212 C211 C216 . . . 120.6(3) ? C211 C212 C213 . . . 119.0(3) ? C211 C212 C21 . . . 121.6(3) ? C213 C212 C21 . . . 119.3(3) ? C212 C213 C214 . . . 122.3(3) ? C212 C213 H213 . . . 118.9 ? C214 C213 H213 . . . 117.0 ? C213 C214 C2141 . . . 122.4(3) ? C213 C214 C215 . . . 116.3(3) ? C2141 C214 C215 . . . 121.2(3) ? C214 C2141 C2142 . . . 114.4(5) ? C214 C2141 C2143 . . . 107.6(4) ? C214 C2141 C2144 . . . 111.1(4) ? C2142 C2141 C2143 . . . 109.7(6) ? C2142 C2141 C2144 . . . 112.1(5) ? C2143 C2141 C2144 . . . 101.0(4) ? C2141 C2142 H2142a . . . 112.0 ? C2141 C2142 H2142b . . . 103.8 ? C2141 C2142 H2142c . . . 114.2 ? H2142a C2142 H2142b . . . 108.1 ? H2142a C2142 H2142c . . . 114.5 ? H2142b C2142 H2142c . . . 102.9 ? C2141 C2143 H2143a . . . 108.2 ? C2141 C2143 H2143b . . . 109.6 ? C2141 C2143 H2143c . . . 106.4 ? H2143a C2143 H2143b . . . 110.8 ? H2143a C2143 H2143c . . . 109.8 ? H2143b C2143 H2143c . . . 111.9 ? C2141 C2144 H2144a . . . 108.4 ? C2141 C2144 H2144b . . . 108.5 ? C2141 C2144 H2144c . . . 110.1 ? H2144a C2144 H2144b . . . 111.3 ? H2144a C2144 H2144c . . . 109.1 ? H2144b C2144 H2144c . . . 109.5 ? C214 C215 C216 . . . 123.2(3) ? C214 C215 H215 . . . 117.5 ? C216 C215 H215 . . . 119.3 ? C211 C216 C215 . . . 118.6(3) ? C211 C216 C24 . . . 120.6(3) ? C215 C216 C24 . . . 120.7(3) ? C212 C21 C226 . . . 112.4(2) ? C212 C21 H21a . . . 108.2 ? C212 C21 H21b . . . 115.9 ? C226 C21 H21a . . . 107.8 ? C226 C21 H21b . . . 109.4 ? H21a C21 H21b . . . 102.5 ? C221 O221 C2211 . . . 115.5(2) ? O221 C221 C222 . . . 119.0(3) ? O221 C221 C226 . . . 119.1(2) ? C222 C221 C226 . . . 121.9(3) ? O221 C2211 C2212 . . . 108.2(3) ? O221 C2211 H2211a . . . 118.0 ? O221 C2211 H2211b . . . 105.0 ? C2212 C2211 H2211a . . . 116.7 ? C2212 C2211 H2211b . . . 107.5 ? H2211a C2211 H2211b . . . 100.0 ? C2211 C2212 H2212a . . . 116.8 ? C2211 C2212 H2212b . . . 110.3 ? C2211 C2212 H2212c . . . 106.9 ? H2212a C2212 H2212b . . . 106.2 ? H2212a C2212 H2212c . . . 108.4 ? H2212b C2212 H2212c . . . 107.9 ? C221 C222 C223 . . . 117.6(3) ? C221 C222 C22 . . . 122.9(3) ? C223 C222 C22 . . . 119.4(2) ? C222 C223 C224 . . . 122.9(3) ? C222 C223 H223 . . . 118.7 ? C224 C223 H223 . . . 118.3 ? C223 C224 C2241 . . . 121.4(3) ? C223 C224 C225 . . . 116.7(3) ? C2241 C224 C225 . . . 121.9(3) ? C224 C2241 C2242 . . . 112.3(4) ? C224 C2241 C2243 . . . 105.6(4) ? C224 C2241 C2244 . . . 112.8(4) ? C224 C2241 C2242' . . . 109.9(4) ? C224 C2241 C2243' . . . 111.6(5) ? C224 C2241 C2244' . . . 107.6(5) ? C2242 C2241 C2243 . . . 108.9(7) ? C2242 C2241 C2244 . . . 109.9(6) ? C2243 C2241 C2244 . . . 107.0(6) ? C2242' C2241 C2243' . . . 109.4(11) ? C2242' C2241 C2244' . . . 100.1(7) ? C2243' C2241 C2244' . . . 117.6(9) ? C2241 C2242 H2242a . . . 108.9 ? C2241 C2242 H2242b . . . 110.3 ? C2241 C2242 H2242c . . . 114.3 ? H2242a C2242 H2242b . . . 106.5 ? H2242a C2242 H2242c . . . 107.6 ? H2242b C2242 H2242c . . . 108.9 ? C2241 C2243 H2243a . . . 112.7 ? C2241 C2243 H2243b . . . 111.0 ? C2241 C2243 H2243c . . . 107.6 ? H2243a C2243 H2243b . . . 107.9 ? H2243a C2243 H2243c . . . 109.9 ? H2243b C2243 H2243c . . . 107.6 ? C2241 C2244 H2244a . . . 105.5 ? C2241 C2244 H2244b . . . 115.2 ? C2241 C2244 H2244c . . . 113.1 ? H2244a C2244 H2244b . . . 108.1 ? H2244a C2244 H2244c . . . 100.2 ? H2244b C2244 H2244c . . . 113.1 ? C2241 C2242' H2242'a . . . 109.5 ? C2241 C2242' H2242'b . . . 111.7 ? C2241 C2242' H2242'c . . . 111.6 ? H2242'a C2242' H2242'b . . . 108.1 ? H2242'a C2242' H2242'c . . . 106.7 ? H2242'b C2242' H2242'c . . . 109.0 ? C2241 C2243' H2243'a . . . 107.4 ? C2241 C2243' H2243'b . . . 113.6 ? C2241 C2243' H2243'c . . . 114.4 ? H2243'a C2243' H2243'b . . . 105.1 ? H2243'a C2243' H2243'c . . . 104 ? H2243'b C2243' H2243'c . . . 111.7 ? C2241 C2244' H2244'a . . . 99.6 ? C2241 C2244' H2244'b . . . 118.7 ? C2241 C2244' H2244'c . . . 104.1 ? H2244'a C2244' H2244'b . . . 109.1 ? H2244'a C2244' H2244'c . . . 96.4 ? H2244'b C2244' H2244'c . . . 124.1 ? C224 C225 C226 . . . 122.5(3) ? C224 C225 H225 . . . 117.9 ? C226 C225 H225 . . . 119.5 ? C21 C226 C221 . . . 122.2(3) ? C21 C226 C225 . . . 119.6(3) ? C221 C226 C225 . . . 118.1(2) ? C222 C22 C236 . . . 112.2(3) ? C222 C22 H22a . . . 111.9 ? C222 C22 H22b . . . 111.0 ? C236 C22 H22a . . . 107.6 ? C236 C22 H22b . . . 103.7 ? H22a C22 H22b . . . 110.2 ? C231 O231 H231 . . . 110.7 ? O231 C231 C232 . . . 121.6(3) ? O231 C231 C236 . . . 117.6(3) ? C232 C231 C236 . . . 120.8(2) ? C231 C232 C233 . . . 118.4(3) ? C231 C232 C23 . . . 121.5(2) ? C233 C232 C23 . . . 120.1(3) ? C232 C233 C234 . . . 122.6(3) ? C232 C233 H233 . . . 121.0 ? C234 C233 H233 . . . 116.3 ? C233 C234 C2341 . . . 123.0(3) ? C233 C234 C235 . . . 117.3(2) ? C2341 C234 C235 . . . 119.6(3) ? C234 C2341 C2342 . . . 112.2(3) ? C234 C2341 C2343 . . . 110.6(3) ? C234 C2341 C2344 . . . 108.4(3) ? C2342 C2341 C2343 . . . 108.4(4) ? C2342 C2341 C2344 . . . 109.1(4) ? C2343 C2341 C2344 . . . 108.1(4) ? C2341 C2342 H2342a . . . 106.6 ? C2341 C2342 H2342b . . . 116.0 ? C2341 C2342 H2342c . . . 113.8 ? H2342a C2342 H2342b . . . 110.0 ? H2342a C2342 H2342c . . . 100.5 ? H2342b C2342 H2342c . . . 108.6 ? C2341 C2343 H2343a . . . 110.5 ? C2341 C2343 H2343b . . . 108.9 ? C2341 C2343 H2343c . . . 118.9 ? H2343a C2343 H2343b . . . 97.8 ? H2343a C2343 H2343c . . . 109.6 ? H2343b C2343 H2343c . . . 109.0 ? C2341 C2344 H2344a . . . 113.3 ? C2341 C2344 H2344b . . . 111.3 ? C2341 C2344 H2344c . . . 105.2 ? H2344a C2344 H2344b . . . 111.9 ? H2344a C2344 H2344c . . . 107.8 ? H2344b C2344 H2344c . . . 106.8 ? C234 C235 C236 . . . 122.3(3) ? C234 C235 H235 . . . 122.7 ? C236 C235 H235 . . . 114.5 ? C22 C236 C231 . . . 120.7(2) ? C22 C236 C235 . . . 120.8(3) ? C231 C236 C235 . . . 118.5(3) ? C232 C23 C246 . . . 113.3(3) ? C232 C23 H23a . . . 106.1 ? C232 C23 H23b . . . 115.9 ? C246 C23 H23a . . . 105.9 ? C246 C23 H23b . . . 116.7 ? H23a C23 H23b . . . 96.3 ? C2411 O241 C241 . . . 115.1(2) ? O241 C2411 C2412 . . . 108.7(3) ? O241 C2411 H2411a . . . 113.4 ? O241 C2411 H2411b . . . 110.9 ? C2412 C2411 H2411a . . . 110.6 ? C2412 C2411 H2411b . . . 106.3 ? H2411a C2411 H2411b . . . 106.7 ? C2411 C2412 H2412a . . . 113.9 ? C2411 C2412 H2412b . . . 108.2 ? C2411 C2412 H2412c . . . 110.2 ? H2412a C2412 H2412b . . . 102.5 ? H2412a C2412 H2412c . . . 114.2 ? H2412b C2412 H2412c . . . 107.1 ? O241 C241 C242 . . . 119.2(2) ? O241 C241 C246 . . . 118.9(2) ? C242 C241 C246 . . . 121.8(3) ? C241 C242 C243 . . . 117.8(3) ? C241 C242 C24 . . . 122.2(3) ? C243 C242 C24 . . . 119.9(3) ? C242 C243 C244 . . . 122.8(3) ? C242 C243 H243 . . . 117.2 ? C244 C243 H243 . . . 119.0 ? C243 C244 C2441 . . . 120.9(3) ? C243 C244 C245 . . . 117.0(3) ? C2441 C244 C245 . . . 122.0(3) ? C244 C2441 C2442 . . . 113.8(4) ? C244 C2441 C2443 . . . 112.2(5) ? C244 C2441 C2444 . . . 108.3(4) ? C244 C2441 C2442' . . . 108.8(4) ? C244 C2441 C2443' . . . 110.6(6) ? C244 C2441 C2444' . . . 106.4(5) ? C2442 C2441 C2443 . . . 107.9(5) ? C2442 C2441 C2444 . . . 106.0(5) ? C2443 C2441 C2444 . . . 108.2(5) ? C2442' C2441 C2443' . . . 108.0(8) ? C2442' C2441 C2444' . . . 107.6(7) ? C2443' C2441 C2444' . . . 115.3(8) ? C2441 C2442 H2442a . . . 108.2 ? C2441 C2442 H2442b . . . 107.2 ? C2441 C2442 H2442c . . . 112.5 ? H2442a C2442 H2442b . . . 111.5 ? H2442a C2442 H2442c . . . 109.6 ? H2442b C2442 H2442c . . . 107.7 ? C2441 C2443 H2443a . . . 106.8 ? C2441 C2443 H2443b . . . 110.0 ? C2441 C2443 H2443c . . . 113.0 ? H2443a C2443 H2443b . . . 106.9 ? H2443a C2443 H2443c . . . 107.4 ? H2443b C2443 H2443c . . . 112.4 ? C2441 C2444 H2444a . . . 111.4 ? C2441 C2444 H2444b . . . 109.6 ? C2441 C2444 H2444c . . . 109.5 ? H2444a C2444 H2444b . . . 108.3 ? H2444a C2444 H2444c . . . 110.1 ? H2444b C2444 H2444c . . . 107.8 ? C2441 C2442' H2442'a . . . 106.6 ? C2441 C2442' H2442'b . . . 109.8 ? C2441 C2442' H2442'c . . . 107.2 ? H2442'a C2442' H2442'b . . . 110.6 ? H2442'a C2442' H2442'c . . . 108.8 ? H2442'b C2442' H2442'c . . . 113.5 ? C2441 C2443' H2443'a . . . 106.4 ? C2441 C2443' H2443'b . . . 116.5 ? C2441 C2443' H2443'c . . . 111.2 ? H2443'a C2443' H2443'b . . . 109.5 ? H2443'a C2443' H2443'c . . . 99.7 ? H2443'b C2443' H2443'c . . . 112.1 ? C2441 C2444' H2444'a . . . 113.2 ? C2441 C2444' H2444'b . . . 105.8 ? C2441 C2444' H2444'c . . . 104.0 ? H2444'a C2444' H2444'b . . . 114.5 ? H2444'a C2444' H2444'c . . . 114.2 ? H2444'b C2444' H2444'c . . . 104.1 ? C244 C245 C246 . . . 122.8(3) ? C244 C245 H245 . . . 116.9 ? C246 C245 H245 . . . 119.3 ? C23 C246 C241 . . . 121.8(3) ? C23 C246 C245 . . . 120.5(2) ? C241 C246 C245 . . . 117.6(3) ? C216 C24 C242 . . . 111.8(2) ? C216 C24 H24a . . . 105.0 ? C216 C24 H24b . . . 107.5 ? C242 C24 H24a . . . 107.0 ? C242 C24 H24b . . . 106.6 ? H24a C24 H24b . . . 118.9 ? C102 C101 H101a . . . 92.2 ? C102 C101 H101b . . . 110.1 ? C102 C101 H101c . . . 117.3 ? C103 C101 H101a . . . 127.9 ? C103 C101 H101b . . . 106.2 ? C103 C101 H101c . . . 83.5 ? H101a C101 H101b . . . 118.2 ? H101a C101 H101c . . . 97.0 ? H101b C101 H101c . . . 119 ? C101 C102 O102 . . . 117.6(11) ? C101 C102 C103 . . . 94.7(11) ? O102 C102 C103 . . . 108.4(8) ? C102 C103 H103a . . . 112.4 ? C102 C103 H103b . . . 113.0 ? C102 C103 H103c . . . 121.2 ? H103a C103 H103b . . . 99.3 ? H103a C103 H103c . . . 104.6 ? H103b C103 H103c . . . 103.6 ? C202 C201 H201a . . . 109.7 ? C202 C201 H201b . . . 112.8 ? C202 C201 H201c . . . 113.1 ? H201a C201 H201b . . . 105.0 ? H201a C201 H201c . . . 106.7 ? H201b C201 H201c . . . 108.9 ? C201 C202 O202 . . . 122.5(6) ? C201 C202 C203 . . . 122.5(7) ? O202 C202 C203 . . . 115.0(6) ? C202 C203 H203a . . . 111.8 ? C202 C203 H203b . . . 109.5 ? C202 C203 H203c . . . 113.2 ? H203a C203 H203b . . . 106.8 ? H203a C203 H203c . . . 108.6 ? H203b C203 H203c . . . 106.7 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1664 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -24 _reflns_limit_k_max 23 _reflns_limit_l_min -29 _reflns_limit_l_max 29 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 17.169 _diffrn_reflns_av_sigmaI/netI .15 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type atomblock _refine_ls_number_restraints 3 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .13 _refine_ls_wR_factor_all .093 _refine_ls_goodness_of_fit_all 1.344 _refine_ls_shift/su_mean .006 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_abb58 _database_code_CSD 215810 _audit_creation_method Xtal3.6 _audit_creation_date 03-06-24 _audit_update_record ? _publ_section_references ; Sheldrick, G M. (1996). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C60 H91 N1 O35 Ru3 S4' _chemical_formula_moiety ? _chemical_formula_weight 1689.84 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_n_m_a _symmetry_space_group_name_Hall -p_2ac_2n loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,1/2+z +x,1/2-y,+z _cell_length_a 19.111(2) _cell_length_b 19.764(2) _cell_length_c 18.122(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 6844.9(13) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.64 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6193 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 24.5 _cell_measurement_temperature 293(2) _exptl_absorpt_coefficient_mu .859 _exptl_crystal_description rod _exptl_crystal_size_max .60 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .50 _exptl_absorpt_correction_T_max .746 _diffrn_reflns_number 20602 _reflns_number_total 9053 _reflns_Friedel_coverage ? _reflns_number_gt 5481 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.1 _diffrn_reflns_theta_full 29.1 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .034 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .053 _refine_ls_wR_factor_ref .055 _refine_ls_goodness_of_fit_ref 1.23 _refine_ls_number_reflns 5481 _refine_ls_number_parameters 487 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .057 _refine_diff_density_min -.88 _refine_diff_density_max 1.07 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 240 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 364 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 108 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .109985 .124023 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .41219(4) .75000 .51084(4) .0352(3) Uani ? ? 1.00000 ? ? Ru2 .39154(3) .51116(2) .24244(3) .0415(2) Uani ? ? 1.00000 ? ? O1 .4802(3) .75000 .3433(3) .042(3) Uani ? ? 1.00000 ? ? C11 .4250(4) .75000 .3823(4) .032(4) Uani ? ? 1.00000 ? ? C12 .3948(4) .6878(3) .4084(3) .041(3) Uani ? ? 1.00000 ? ? C13 .3333(4) .6892(4) .4519(3) .057(4) Uani ? ? 1.00000 ? ? C14 .3041(6) .75000 .4736(5) .069(7) Uani ? ? 1.00000 ? ? O2 .4841(2) .6577(2) .2384(3) .053(3) Uani ? ? 1.00000 ? ? C21 .4250(4) .6283(3) .2389(3) .042(3) Uani ? ? 1.00000 ? ? C22 .3931(3) .6059(3) .1706(3) .039(3) Uani ? ? 1.00000 ? ? C23 .3266(4) .5757(3) .1713(3) .046(4) Uani ? ? 1.00000 ? ? C24 .2909(4) .5628(3) .2377(4) .055(4) Uani ? ? 1.00000 ? ? C25 .3225(4) .5790(4) .3049(4) .055(5) Uani ? ? 1.00000 ? ? C26 .3909(4) .6075(3) .3067(3) .044(4) Uani ? ? 1.00000 ? ? C2 .4243(5) .6222(3) .3809(4) .057(4) Uani ? ? 1.00000 ? ? O31 .5010(3) .75000 .1171(4) .049(4) Uani ? ? 1.00000 ? ? C31 .4271(5) .75000 .1026(5) .042(5) Uani ? ? 1.00000 ? ? C32 .4077(4) .6856(3) .0601(3) .047(4) Uani ? ? 1.00000 ? ? C33 .3299(4) .6866(4) .0390(4) .057(4) Uani ? ? 1.00000 ? ? C34 .3116(7) .75000 -.0052(6) .068(7) Uani ? ? 1.00000 ? ? C3 .4291(4) .6193(3) .0983(3) .048(4) Uani ? ? 1.00000 ? ? C101 .4052(6) .75000 .6348(5) .062(7) Uani ? ? 1.00000 ? ? C1011 .3436(10) .7693(15) .6869(8) .09(2) Uani ? ? 1.00000 ? ? C1012 .3674(12) .729(3) .7608(9) .15(3) Uani ? ? 1.00000 ? ? C1013 .2787(13) .75000 .6687(12) .19(3) Uani ? ? 1.00000 ? ? C102 .4346(5) .6899(4) .6103(4) .071(6) Uani ? ? 1.00000 ? ? C103 .4927(5) .6895(5) .5648(5) .077(6) Uani ? ? 1.00000 ? ? C104 .5239(6) .75000 .5418(7) .078(9) Uani ? ? 1.00000 ? ? C1041 .5876(9) .75000 .4897(9) .153(17) Uani ? ? 1.00000 ? ? C201 .4849(5) .4533(4) .2061(5) .068(5) Uani ? ? 1.00000 ? ? C2011 .5428(6) .4736(5) .1587(5) .089(7) Uani ? ? 1.00000 ? ? C2012 .5923(6) .5131(7) .1984(6) .114(9) Uani ? ? 1.00000 ? ? C2013 .5766(9) .4094(8) .1268(11) .206(17) Uani ? ? 1.00000 ? ? C202 .4227(6) .4264(4) .1719(4) .078(6) Uani ? ? 1.00000 ? ? C203 .3668(6) .4055(4) .2123(6) .082(7) Uani ? ? 1.00000 ? ? C204 .3664(5) .4081(4) .2882(5) .077(6) Uani ? ? 1.00000 ? ? C2041 .2981(7) .3880(6) .3351(7) .135(10) Uani ? ? 1.00000 ? ? C205 .4248(5) .4350(4) .3235(4) .058(5) Uani ? ? 1.00000 ? ? C206 .4845(4) .4572(4) .2852(4) .057(4) Uani ? ? 1.00000 ? ? S1 .17849(12) .56923(13) .49341(11) .0724(14) Uani ? ? 1.00000 ? ? O11 .2065(3) .6116(3) .5513(3) .089(5) Uani ? ? 1.00000 ? ? O12 .2107(4) .4968(3) .5048(4) .100(5) Uani ? ? 1.00000 ? ? O13 .2018(3) .5925(4) .4216(3) .095(5) Uani ? ? 1.00000 ? ? O14 .1042(3) .5596(5) .4973(4) .116(5) Uani ? ? 1.00000 ? ? S2 .6071(2) .52832(16) .45719(17) .111(2) Uani ? ? 1.00000 ? ? O21 .6569(4) .4999(4) .5070(4) .108(5) Uani ? ? 1.00000 ? ? O22 .5385(8) .5439(7) .5016(10) .100(11) Uani ? ? 1.00000 ? ? O23 .613(2) .476(2) .4049(18) .22(4) Uani ? ? 1.00000 ? ? O24 .630(2) .5812(13) .4173(17) .22(3) Uani ? ? 1.00000 ? ? O22' .5516(17) .4815(14) .4428(15) .22(3) Uani ? ? 1.00000 ? ? O23' .6255(17) .5422(14) .3842(10) .15(2) Uani ? ? 1.00000 ? ? O24' .6018(19) .5981(12) .4822(18) .24(3) Uani ? ? 1.00000 ? ? O01 .6980(5) .4315(5) .3370(5) .144(8) Uani ? ? 1.00000 ? ? O02 .2960(6) .75000 .2494(7) .117(8) Uani ? ? 1.00000 ? ? O03 .6389(7) .6782(5) .3129(5) .175(9) Uani ? ? 1.00000 ? ? O04 .1879(7) .6833(7) .3242(7) .084(9) Uani ? ? 1.00000 ? ? O05 .1283(7) .6911(7) .3377(8) .097(10) Uani ? ? 1.00000 ? ? N01 .0566(12) .75000 .6880(13) .200(9) Uiso ? ? 1.00000 ? ? C01 .0667(11) .75000 .6202(13) .130(7) Uiso ? ? 1.00000 ? ? C02 .0950(12) .75000 .5518(14) .160(8) Uiso ? ? 1.00000 ? ? H13 .31169 .64711 .46681 .07100 Uiso ? ? 1.00000 ? ? H14 .26258 .75000 .50446 .08500 Uiso ? ? 1.00000 ? ? H23 .30469 .56321 .12528 .05600 Uiso ? ? 1.00000 ? ? H24 .24468 .54274 .23648 .06900 Uiso ? ? 1.00000 ? ? H25 .29757 .57055 .35045 .06900 Uiso ? ? 1.00000 ? ? H2a .47467 .62584 .37566 .07300 Uiso ? ? 1.00000 ? ? H2b .41535 .58635 .41513 .07300 Uiso ? ? 1.00000 ? ? H31 .40153 .75000 .14858 .05300 Uiso ? ? 1.00000 ? ? H32 .43101 .68785 .01316 .05800 Uiso ? ? 1.00000 ? ? H33a .30183 .68573 .08291 .07100 Uiso ? ? 1.00000 ? ? H33b .31852 .64714 .01048 .07100 Uiso ? ? 1.00000 ? ? H34a .26285 .75000 -.01754 .10200 Uiso ? ? 1.00000 ? ? H34b .33783 .75000 -.05031 .10200 Uiso ? ? 1.00000 ? ? H3a .41984 .58204 .06575 .06100 Uiso ? ? 1.00000 ? ? H3b .47892 .62014 .10724 .06100 Uiso ? ? 1.00000 ? ? H1011 .34200 .81871 .68993 .12600 Uiso ? ? 1.00000 ? ? H1012a .36522 .67984 .75157 .19600 Uiso ? ? 1.00000 ? ? H1012b .41611 .73790 .77250 .19600 Uiso ? ? 1.00000 ? ? H1012c .34006 .73812 .80245 .19600 Uiso ? ? 1.00000 ? ? H1013a .27625 .70195 .66770 .26600 Uiso ? ? 1.00000 ? ? H1013b .24512 .76593 .70488 .26600 Uiso ? ? 1.00000 ? ? H1013c .26556 .76757 .62204 .26600 Uiso ? ? 1.00000 ? ? H102 .41359 .64678 .62493 .08900 Uiso ? ? 1.00000 ? ? H103 .51251 .64705 .54808 .09600 Uiso ? ? 1.00000 ? ? H1041a .56914 .75000 .44149 .21900 Uiso ? ? 1.00000 ? ? H1041b .60408 .79332 .50515 .21900 Uiso ? ? 1.00000 ? ? H2011 .52683 .50116 .11778 .11200 Uiso ? ? 1.00000 ? ? H2012a .63280 .52607 .16935 .16300 Uiso ? ? 1.00000 ? ? H2012b .61102 .48922 .24138 .16300 Uiso ? ? 1.00000 ? ? H2012c .57239 .55462 .21730 .16300 Uiso ? ? 1.00000 ? ? H2013a .59320 .37876 .16732 .26900 Uiso ? ? 1.00000 ? ? H2013b .61772 .41755 .09754 .26900 Uiso ? ? 1.00000 ? ? H2013c .54451 .38366 .09903 .26900 Uiso ? ? 1.00000 ? ? H2041a .29174 .34089 .34066 .17500 Uiso ? ? 1.00000 ? ? H2041b .29917 .40783 .38469 .17500 Uiso ? ? 1.00000 ? ? H2041c .26304 .40461 .31411 .17500 Uiso ? ? 1.00000 ? ? H202 .42168 .42392 .11840 .09100 Uiso ? ? 1.00000 ? ? H203 .32542 .38894 .18594 .10300 Uiso ? ? 1.00000 ? ? H205 .42410 .43937 .37696 .07200 Uiso ? ? 1.00000 ? ? H206 .52484 .47525 .31136 .07300 Uiso ? ? 1.00000 ? ? H02a .10695 .79330 .52541 .25600 Uiso ? ? 1.00000 ? ? H02b .14082 .72547 .54631 .25600 Uiso ? ? 1.00000 ? ? H02c .06516 .72757 .51539 .25600 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0471(4) .0314(3) .0272(3) .00000 -.0033(3) .00000 Ru2 .0619(3) .0290(2) .0337(2) -.0073(2) -.0051(2) -.0025(2) O1 .043(4) .043(3) .040(3) .00000 .006(3) .00000 C11 .035(5) .035(4) .027(4) .00000 -.008(3) .00000 C12 .061(4) .033(3) .028(3) -.006(3) -.009(3) -.002(2) C13 .070(5) .071(5) .031(3) -.038(4) -.001(3) -.003(3) C14 .047(6) .128(11) .031(5) .00000 .008(4) .00000 O2 .061(3) .043(2) .056(3) -.017(2) -.018(2) .006(2) C21 .062(4) .030(3) .035(3) .001(3) -.011(3) -.002(2) C22 .053(4) .028(3) .037(3) .000(3) -.005(3) -.002(2) C23 .056(4) .040(4) .042(3) -.003(3) -.012(3) -.002(3) C24 .056(4) .047(4) .061(4) -.012(3) .002(4) -.002(3) C25 .081(6) .041(4) .044(4) -.001(4) .014(4) -.004(3) C26 .070(5) .026(3) .036(3) -.005(3) -.008(3) -.003(2) C2 .105(6) .026(3) .041(3) .001(4) -.014(4) .000(3) O31 .050(4) .045(4) .052(4) .00000 .006(3) .00000 C31 .059(6) .036(5) .031(4) .00000 .000(4) .00000 C32 .073(5) .034(3) .033(3) .003(3) .001(3) .002(2) C33 .081(5) .048(4) .043(4) -.006(4) -.021(4) -.006(3) C34 .096(9) .057(6) .052(6) .00000 -.034(6) .00000 C3 .071(5) .036(3) .037(3) .004(3) .004(3) .001(3) C101 .069(8) .082(8) .035(5) .00000 -.016(5) .00000 C1011 .095(12) .14(4) .043(8) -.035(15) .011(8) -.017(11) C1012 .145(18) .26(7) .038(8) -.05(3) .003(10) .04(2) C1013 .131(19) .33(4) .106(16) .00000 .048(14) .00000 C102 .113(8) .057(5) .044(4) -.013(5) -.029(5) .020(4) C103 .097(7) .074(6) .059(5) .037(5) -.033(5) -.011(4) C104 .047(7) .135(13) .053(7) .00000 -.014(5) .00000 C1041 .075(10) .31(3) .074(10) .00000 -.013(9) .00000 C201 .090(7) .048(4) .067(5) .023(4) .021(5) .011(4) C2011 .111(8) .082(7) .075(6) .030(6) .011(6) .000(5) C2012 .113(9) .140(11) .088(7) -.013(9) .021(7) -.011(8) C2013 .198(17) .139(14) .28(2) .009(12) .132(16) -.066(14) C202 .133(9) .053(5) .048(4) .039(5) -.027(5) -.022(4) C203 .125(9) .035(4) .087(7) -.014(5) -.013(6) -.007(4) C204 .106(8) .049(5) .075(6) -.016(5) -.025(5) .017(4) C2041 .144(11) .106(9) .156(11) -.087(8) -.037(9) .069(8) C205 .092(6) .041(4) .042(4) .001(4) -.009(4) .010(3) C206 .073(5) .044(4) .054(4) .015(4) -.004(4) .005(3) S1 .0672(13) .0993(17) .0507(11) -.0200(12) .0127(10) .0041(12) O11 .091(5) .104(5) .071(4) -.023(4) .007(3) -.018(4) O12 .130(6) .072(4) .099(5) -.024(4) .008(4) .017(4) O13 .084(5) .137(6) .063(4) -.020(4) .015(3) .021(4) O14 .068(4) .197(8) .082(4) -.041(5) .023(4) -.018(5) S2 .168(3) .084(2) .0806(18) .002(2) -.049(2) .0226(16) O21 .102(5) .138(6) .083(4) .009(5) -.010(4) .036(5) O22 .087(10) .074(9) .138(13) .029(8) -.029(10) -.029(9) O23 .28(4) .23(4) .16(3) .06(4) -.02(3) -.05(3) O24 .42(5) .081(16) .16(3) .02(2) .08(3) .039(15) O22' .30(4) .16(2) .21(3) -.13(3) -.21(3) .05(2) O23' .27(3) .13(2) .061(10) .07(2) .003(13) .004(11) O24' .31(4) .15(2) .26(3) .15(2) -.16(3) -.12(2) O01 .158(8) .152(8) .122(7) -.012(7) .002(6) -.015(6) O02 .105(8) .110(8) .135(9) .00000 .029(7) .00000 O03 .301(14) .115(7) .109(7) .060(8) .035(8) .016(6) O04 .087(9) .088(9) .078(8) .012(8) -.004(7) -.006(7) O05 .074(9) .100(10) .117(11) .015(8) .023(8) .029(9) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 C11 . . 2.342(7) ? Ru1 C12 . . 2.251(6) ? Ru1 C13 . . 2.204(7) ? Ru1 C14 . . 2.173(11) ? Ru1 C101 . . 2.250(9) ? Ru1 C102 . . 2.201(8) ? Ru1 C103 . . 2.180(10) ? Ru1 C104 . . 2.207(12) ? Ru1 C12 . '8 565' 2.251(6) ? Ru1 C13 . '8 565' 2.204(7) ? Ru1 C102 . '8 565' 2.201(8) ? Ru1 C103 . '8 565' 2.180(10) ? Ru2 C21 . . 2.403(6) ? Ru2 C22 . . 2.281(6) ? Ru2 C23 . . 2.198(6) ? Ru2 C24 . . 2.179(7) ? Ru2 C25 . . 2.195(8) ? Ru2 C26 . . 2.232(6) ? Ru2 C201 . . 2.219(9) ? Ru2 C202 . . 2.190(8) ? Ru2 C203 . . 2.210(8) ? Ru2 C204 . . 2.251(8) ? Ru2 C205 . . 2.197(8) ? Ru2 C206 . . 2.212(8) ? O1 C11 . . 1.270(9) ? C11 C12 . . 1.438(7) ? C11 C12 . '8 565' 1.438(7) ? C12 C13 . . 1.415(10) ? C12 C2 . . 1.499(9) ? C13 C14 . . 1.382(9) ? C13 H13 . . .967 ? C14 H14 . . .971 ? O2 C21 . . 1.270(8) ? C21 C22 . . 1.449(8) ? C21 C26 . . 1.450(8) ? C22 C23 . . 1.404(9) ? C22 C3 . . 1.503(8) ? C23 C24 . . 1.407(9) ? C23 H23 . . .965 ? C24 C25 . . 1.397(10) ? C24 H24 . . .968 ? C25 C26 . . 1.424(11) ? C25 H25 . . .968 ? C26 C2 . . 1.517(10) ? C2 H2a . . .970 ? C2 H2b . . .957 ? O31 C31 . . 1.437(11) ? C31 C32 . . 1.533(8) ? C31 H31 . . .966 ? C31 C32 . '8 565' 1.533(8) ? C32 C33 . . 1.535(11) ? C32 C3 . . 1.537(8) ? C32 H32 . . .961 ? C33 C34 . . 1.528(10) ? C33 H33a . . .960 ? C33 H33b . . .961 ? C34 H34a . . .958 ? C34 H34b . . .959 ? C3 H3a . . .960 ? C3 H3b . . .966 ? C101 C1011 . . 1.56(2) ? C101 C102 . . 1.387(10) ? C101 C1011 . '8 565' 1.56(2) ? C101 C102 . '8 565' 1.387(10) ? C1011 C1012 . . 1.62(4) ? C1011 C1013 . . 1.34(3) ? C1011 H1011 . . .98 ? C1012 H1012a . . .99 ? C1012 H1012b . . .97 ? C1012 H1012c . . .94 ? C1013 H1013a . . .9510 ? C1013 H1013b . . .97 ? C1013 H1013c . . .95 ? C102 C103 . . 1.383(13) ? C102 H102 . . .979 ? C103 C104 . . 1.400(12) ? C103 H103 . . .969 ? C104 C1041 . . 1.54(2) ? C1041 H1041a . . .942 ? C1041 H1041b . . .954 ? C1041 H1041b . '8 565' .954 ? C201 C2011 . . 1.457(14) ? C201 C202 . . 1.442(14) ? C201 C206 . . 1.436(12) ? C2011 C2012 . . 1.422(16) ? C2011 C2013 . . 1.54(2) ? C2011 H2011 . . .969 ? C2012 H2012a . . .971 ? C2012 H2012b . . .978 ? C2012 H2012c . . .967 ? C2013 H2013a . . 1.003 ? C2013 H2013b . . .962 ? C2013 H2013c . . .942 ? C202 C203 . . 1.359(15) ? C202 H202 . . .971 ? C203 C204 . . 1.376(14) ? C203 H203 . . .980 ? C204 C2041 . . 1.607(16) ? C204 C205 . . 1.392(13) ? C2041 H2041a . . .944 ? C2041 H2041b . . .981 ? C2041 H2041c . . .837 ? C205 C206 . . 1.406(12) ? C205 H205 . . .973 ? C206 H206 . . .973 ? S1 O11 . . 1.445(6) ? S1 O12 . . 1.572(7) ? S1 O13 . . 1.450(6) ? S1 O14 . . 1.434(6) ? S2 O21 . . 1.427(8) ? S2 O22 . . 1.569(16) ? S2 O23 . . 1.41(4) ? S2 O24 . . 1.34(3) ? S2 O22' . . 1.43(3) ? S2 O23' . . 1.40(2) ? S2 O24' . . 1.46(2) ? N01 C01 . . 1.24(3) ? C01 C02 . . 1.35(3) ? C02 H02a . . 1.007 ? C02 H02b . . 1.01 ? C02 H02c . . .98 ? C02 H02a . '8 565' 1.007 ? C02 H02b . '8 565' 1.01 ? C02 H02c . '8 565' .98 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 Ru1 C12 . . . 36.42(17) ? C11 Ru1 C13 . . . 65.8(2) ? C11 Ru1 C14 . . . 77.9(3) ? C11 Ru1 C101 . . . 177.4(4) ? C11 Ru1 C102 . . . 142.6(2) ? C11 Ru1 C103 . . . 111.9(3) ? C11 Ru1 C104 . . . 98.7(4) ? C11 Ru1 C12 . . '8 565' 36.42(17) ? C11 Ru1 C13 . . '8 565' 65.8(2) ? C11 Ru1 C102 . . '8 565' 142.6(2) ? C11 Ru1 C103 . . '8 565' 111.9(3) ? C12 Ru1 C13 . . . 37.0(3) ? C12 Ru1 C14 . . . 66.6(3) ? C12 Ru1 C101 . . . 144.53(18) ? C12 Ru1 C102 . . . 114.2(2) ? C12 Ru1 C103 . . . 100.1(3) ? C12 Ru1 C104 . . . 110.6(3) ? C12 Ru1 C12 . . '8 565' 66.2(2) ? C12 Ru1 C13 . . '8 565' 78.3(2) ? C12 Ru1 C102 . . '8 565' 177.3(3) ? C12 Ru1 C103 . . '8 565' 140.7(3) ? C13 Ru1 C14 . . . 36.8(2) ? C13 Ru1 C101 . . . 116.3(3) ? C13 Ru1 C102 . . . 103.6(3) ? C13 Ru1 C103 . . . 113.6(3) ? C13 Ru1 C104 . . . 141.7(3) ? C13 Ru1 C12 . . '8 565' 78.3(2) ? C13 Ru1 C13 . . '8 565' 66.1(3) ? C13 Ru1 C102 . . '8 565' 145.5(3) ? C13 Ru1 C103 . . '8 565' 177.6(3) ? C14 Ru1 C101 . . . 104.7(4) ? C14 Ru1 C102 . . . 116.1(3) ? C14 Ru1 C103 . . . 144.1(3) ? C14 Ru1 C104 . . . 176.6(4) ? C14 Ru1 C12 . . '8 565' 66.6(3) ? C14 Ru1 C13 . . '8 565' 36.8(2) ? C14 Ru1 C102 . . '8 565' 116.1(3) ? C14 Ru1 C103 . . '8 565' 144.1(3) ? C101 Ru1 C102 . . . 36.3(2) ? C101 Ru1 C103 . . . 66.1(3) ? C101 Ru1 C104 . . . 78.7(4) ? C101 Ru1 C12 . . '8 565' 144.53(18) ? C101 Ru1 C13 . . '8 565' 116.3(3) ? C101 Ru1 C102 . . '8 565' 36.3(2) ? C101 Ru1 C103 . . '8 565' 66.1(3) ? C102 Ru1 C103 . . . 36.8(3) ? C102 Ru1 C104 . . . 66.6(4) ? C102 Ru1 C12 . . '8 565' 177.3(3) ? C102 Ru1 C13 . . '8 565' 145.5(3) ? C102 Ru1 C102 . . '8 565' 65.3(3) ? C102 Ru1 C103 . . '8 565' 78.0(3) ? C103 Ru1 C104 . . . 37.2(3) ? C103 Ru1 C12 . . '8 565' 140.7(3) ? C103 Ru1 C13 . . '8 565' 177.6(3) ? C103 Ru1 C102 . . '8 565' 78.0(3) ? C103 Ru1 C103 . . '8 565' 66.5(4) ? C104 Ru1 C12 . . '8 565' 110.6(3) ? C104 Ru1 C13 . . '8 565' 141.7(3) ? C104 Ru1 C102 . . '8 565' 66.6(4) ? C104 Ru1 C103 . . '8 565' 37.2(3) ? C12 Ru1 C13 '8 565' . '8 565' 37.0(3) ? C12 Ru1 C102 '8 565' . '8 565' 114.2(2) ? C12 Ru1 C103 '8 565' . '8 565' 100.1(3) ? C13 Ru1 C102 '8 565' . '8 565' 103.6(3) ? C13 Ru1 C103 '8 565' . '8 565' 113.6(3) ? C102 Ru1 C103 '8 565' . '8 565' 36.8(3) ? C21 Ru2 C22 . . . 35.9(2) ? C21 Ru2 C23 . . . 64.9(2) ? C21 Ru2 C24 . . . 77.4(2) ? C21 Ru2 C25 . . . 65.5(3) ? C21 Ru2 C26 . . . 36.2(2) ? C21 Ru2 C201 . . . 105.9(3) ? C21 Ru2 C202 . . . 130.5(3) ? C21 Ru2 C203 . . . 163.9(3) ? C21 Ru2 C204 . . . 159.8(3) ? C21 Ru2 C205 . . . 126.9(3) ? C21 Ru2 C206 . . . 105.1(3) ? C22 Ru2 C23 . . . 36.5(2) ? C22 Ru2 C24 . . . 66.7(2) ? C22 Ru2 C25 . . . 78.5(2) ? C22 Ru2 C26 . . . 66.3(2) ? C22 Ru2 C201 . . . 104.1(3) ? C22 Ru2 C202 . . . 106.9(2) ? C22 Ru2 C203 . . . 129.6(3) ? C22 Ru2 C204 . . . 162.9(3) ? C22 Ru2 C205 . . . 160.1(3) ? C22 Ru2 C206 . . . 125.8(2) ? C23 Ru2 C24 . . . 37.5(3) ? C23 Ru2 C25 . . . 67.0(2) ? C23 Ru2 C26 . . . 78.9(2) ? C23 Ru2 C201 . . . 125.4(3) ? C23 Ru2 C202 . . . 104.8(3) ? C23 Ru2 C203 . . . 106.4(3) ? C23 Ru2 C204 . . . 128.4(3) ? C23 Ru2 C205 . . . 162.4(3) ? C23 Ru2 C206 . . . 159.9(3) ? C24 Ru2 C25 . . . 37.2(3) ? C24 Ru2 C26 . . . 67.4(3) ? C24 Ru2 C201 . . . 159.9(3) ? C24 Ru2 C202 . . . 125.1(3) ? C24 Ru2 C203 . . . 104.1(3) ? C24 Ru2 C204 . . . 104.5(3) ? C24 Ru2 C205 . . . 127.1(3) ? C24 Ru2 C206 . . . 161.5(3) ? C25 Ru2 C26 . . . 37.5(3) ? C25 Ru2 C201 . . . 162.0(3) ? C25 Ru2 C202 . . . 158.7(4) ? C25 Ru2 C203 . . . 125.2(4) ? C25 Ru2 C204 . . . 103.6(3) ? C25 Ru2 C205 . . . 104.3(3) ? C25 Ru2 C206 . . . 126.6(3) ? C26 Ru2 C201 . . . 126.8(3) ? C26 Ru2 C202 . . . 163.5(3) ? C26 Ru2 C203 . . . 159.1(3) ? C26 Ru2 C204 . . . 125.3(3) ? C26 Ru2 C205 . . . 103.7(2) ? C26 Ru2 C206 . . . 103.5(3) ? C201 Ru2 C202 . . . 38.2(4) ? C201 Ru2 C203 . . . 67.2(4) ? C201 Ru2 C204 . . . 79.3(3) ? C201 Ru2 C205 . . . 67.2(3) ? C201 Ru2 C206 . . . 37.8(3) ? C202 Ru2 C203 . . . 36.0(4) ? C202 Ru2 C204 . . . 65.2(3) ? C202 Ru2 C205 . . . 77.7(3) ? C202 Ru2 C206 . . . 67.5(3) ? C203 Ru2 C204 . . . 35.9(4) ? C203 Ru2 C205 . . . 65.1(3) ? C203 Ru2 C206 . . . 78.6(4) ? C204 Ru2 C205 . . . 36.4(3) ? C204 Ru2 C206 . . . 66.8(3) ? C205 Ru2 C206 . . . 37.2(3) ? Ru1 C11 O1 . . . 129.8(5) ? Ru1 C11 C12 . . . 68.3(3) ? Ru1 C11 C12 . . '8 565' 68.3(3) ? O1 C11 C12 . . . 121.1(4) ? O1 C11 C12 . . '8 565' 121.1(4) ? C12 C11 C12 . . '8 565' 117.5(6) ? Ru1 C12 C11 . . . 75.2(4) ? Ru1 C12 C13 . . . 69.7(4) ? Ru1 C12 C2 . . . 133.7(5) ? C11 C12 C13 . . . 120.0(6) ? C11 C12 C2 . . . 118.6(6) ? C13 C12 C2 . . . 121.0(6) ? Ru1 C13 C12 . . . 73.3(4) ? Ru1 C13 C14 . . . 70.4(5) ? Ru1 C13 H13 . . . 128.7 ? C12 C13 C14 . . . 120.7(7) ? C12 C13 H13 . . . 119.6 ? C14 C13 H13 . . . 119.7 ? Ru1 C14 C13 . . . 72.8(5) ? Ru1 C14 H14 . . . 126.7 ? Ru1 C14 C13 . . '8 565' 72.8(5) ? C13 C14 H14 . . . 119.6 ? C13 C14 C13 . . '8 565' 120.8(9) ? H14 C14 C13 . . '8 565' 119.6 ? Ru2 C21 O2 . . . 132.7(5) ? Ru2 C21 C22 . . . 67.4(3) ? Ru2 C21 C26 . . . 65.5(3) ? O2 C21 C22 . . . 120.5(5) ? O2 C21 C26 . . . 122.4(6) ? C22 C21 C26 . . . 116.6(6) ? Ru2 C22 C21 . . . 76.6(3) ? Ru2 C22 C23 . . . 68.5(3) ? Ru2 C22 C3 . . . 130.4(4) ? C21 C22 C23 . . . 120.2(5) ? C21 C22 C3 . . . 119.9(5) ? C23 C22 C3 . . . 119.8(5) ? Ru2 C23 C22 . . . 75.0(4) ? Ru2 C23 C24 . . . 70.5(4) ? Ru2 C23 H23 . . . 127.1 ? C22 C23 C24 . . . 121.6(6) ? C22 C23 H23 . . . 119.6 ? C24 C23 H23 . . . 118.8 ? Ru2 C24 C23 . . . 72.0(4) ? Ru2 C24 C25 . . . 72.0(4) ? Ru2 C24 H24 . . . 127.9 ? C23 C24 C25 . . . 119.6(7) ? C23 C24 H24 . . . 119.8 ? C25 C24 H24 . . . 120.5 ? Ru2 C25 C24 . . . 70.7(4) ? Ru2 C25 C26 . . . 72.6(4) ? Ru2 C25 H25 . . . 129.1 ? C24 C25 C26 . . . 120.5(6) ? C24 C25 H25 . . . 119.4 ? C26 C25 H25 . . . 120.1 ? Ru2 C26 C21 . . . 78.3(3) ? Ru2 C26 C25 . . . 69.9(4) ? Ru2 C26 C2 . . . 128.6(4) ? C21 C26 C25 . . . 120.4(6) ? C21 C26 C2 . . . 120.5(6) ? C25 C26 C2 . . . 118.9(6) ? C12 C2 C26 . . . 107.6(6) ? C12 C2 H2a . . . 110.0 ? C12 C2 H2b . . . 111.0 ? C26 C2 H2a . . . 110.2 ? C26 C2 H2b . . . 111.0 ? H2a C2 H2b . . . 107.2 ? O31 C31 C32 . . . 109.2(5) ? O31 C31 H31 . . . 109.9 ? O31 C31 C32 . . '8 565' 109.2(5) ? C32 C31 H31 . . . 108.1(5) ? C32 C31 C32 . . '8 565' 112.2(6) ? H31 C31 C32 . . '8 565' 108.1 ? C31 C32 C33 . . . 110.4(6) ? C31 C32 C3 . . . 114.6(5) ? C31 C32 H32 . . . 107.1 ? C33 C32 C3 . . . 112.4(6) ? C33 C32 H32 . . . 103.2 ? C3 C32 H32 . . . 108.3 ? C32 C33 C34 . . . 111.3(7) ? C32 C33 H33a . . . 109.5 ? C32 C33 H33b . . . 110.0 ? C34 C33 H33a . . . 108.7 ? C34 C33 H33b . . . 109.4 ? H33a C33 H33b . . . 107.8 ? C33 C34 H34a . . . 110.2 ? C33 C34 H34b . . . 109.1 ? C33 C34 C33 . . '8 565' 110.2(8) ? H34a C34 H34b . . . 108.0 ? H34a C34 C33 . . '8 565' 110.2 ? H34b C34 C33 . . '8 565' 109.1 ? C22 C3 C32 . . . 114.9(5) ? C22 C3 H3a . . . 108.4 ? C22 C3 H3b . . . 107.9 ? C32 C3 H3a . . . 109.2 ? C32 C3 H3b . . . 108.8 ? H3a C3 H3b . . . 107.3 ? Ru1 C101 C1011 . . . 130.6(9) ? Ru1 C101 C102 . . . 69.9(5) ? Ru1 C101 C1011 . . '8 565' 130.6(9) ? Ru1 C101 C102 . . '8 565' 69.9(5) ? C1011 C101 C102 . . . 135.3(12) ? C1011 C101 C102 . . '8 565' 106.9(12) ? C102 C101 C1011 . . '8 565' 106.9(12) ? C102 C101 C102 . . '8 565' 117.8(9) ? C101 C1011 C1012 . . . 99.7(16) ? C101 C1011 C1013 . . . 118.8(16) ? C101 C1011 H1011 . . . 107.6 ? C101 C1011 C1012 . . '8 565' 109.7(17) ? C1012 C1011 C1013 . . . 109(2) ? C1012 C1011 H1011 . . . 117 ? C1013 C1011 H1011 . . . 105.6 ? C1011 C1012 H1012a . . . 109 ? C1011 C1012 H1012b . . . 111 ? C1011 C1012 H1012c . . . 114 ? H1012a C1012 H1012b . . . 105 ? H1012a C1012 H1012c . . . 108 ? H1012b C1012 H1012c . . . 109 ? C1011 C1013 H1013a . . . 110 ? C1011 C1013 H1013b . . . 110.7 ? C1011 C1013 H1013c . . . 111.1 ? H1013a C1013 H1013b . . . 107.7 ? H1013a C1013 H1013c . . . 109.6 ? H1013b C1013 H1013c . . . 108 ? Ru1 C102 C101 . . . 73.8(5) ? Ru1 C102 C103 . . . 70.8(5) ? Ru1 C102 H102 . . . 127.7 ? C101 C102 C103 . . . 121.4(8) ? C101 C102 H102 . . . 119.5 ? C103 C102 H102 . . . 119.1 ? Ru1 C103 C102 . . . 72.4(5) ? Ru1 C103 C104 . . . 72.5(6) ? Ru1 C103 H103 . . . 127.6 ? C102 C103 C104 . . . 121.0(9) ? C102 C103 H103 . . . 120.3 ? C104 C103 H103 . . . 118.7 ? Ru1 C104 C103 . . . 70.3(6) ? Ru1 C104 C1041 . . . 127.5(9) ? Ru1 C104 C103 . . '8 565' 70.3(6) ? C103 C104 C1041 . . . 121.3(6) ? C103 C104 C103 . . '8 565' 117.4(10) ? C1041 C104 C103 . . '8 565' 121.3(6) ? C104 C1041 H1041a . . . 105.8 ? C104 C1041 H1041b . . . 94.6 ? C104 C1041 H1041b . . '8 565' 94.6 ? H1041a C1041 H1041b . . . 113.3 ? H1041a C1041 H1041b . . '8 565' 113.3 ? H1041b C1041 H1041b . . '8 565' 127.6 ? Ru2 C201 C2011 . . . 130.1(6) ? Ru2 C201 C202 . . . 69.8(5) ? Ru2 C201 C206 . . . 70.8(5) ? C2011 C201 C202 . . . 118.3(8) ? C2011 C201 C206 . . . 125.3(8) ? C202 C201 C206 . . . 116.4(8) ? C201 C2011 C2012 . . . 111.0(8) ? C201 C2011 C2013 . . . 108.3(10) ? C201 C2011 H2011 . . . 111.5 ? C2012 C2011 C2013 . . . 111.3(11) ? C2012 C2011 H2011 . . . 106.7 ? C2013 C2011 H2011 . . . 108.0 ? C2011 C2012 H2012a . . . 113.6 ? C2011 C2012 H2012b . . . 112.4 ? C2011 C2012 H2012c . . . 112.5 ? H2012a C2012 H2012b . . . 105.5 ? H2012a C2012 H2012c . . . 106.4 ? H2012b C2012 H2012c . . . 105.7 ? C2011 C2013 H2013a . . . 110.9 ? C2011 C2013 H2013b . . . 114.4 ? C2011 C2013 H2013c . . . 111.9 ? H2013a C2013 H2013b . . . 104.3 ? H2013a C2013 H2013c . . . 105.7 ? H2013b C2013 H2013c . . . 109 ? Ru2 C202 C201 . . . 72.0(5) ? Ru2 C202 C203 . . . 72.8(5) ? Ru2 C202 H202 . . . 128.0 ? C201 C202 C203 . . . 121.9(8) ? C201 C202 H202 . . . 117.7 ? C203 C202 H202 . . . 120.4 ? Ru2 C203 C202 . . . 71.2(5) ? Ru2 C203 C204 . . . 73.7(5) ? Ru2 C203 H203 . . . 127.5 ? C202 C203 C204 . . . 122.1(10) ? C202 C203 H203 . . . 118.2 ? C204 C203 H203 . . . 119.7 ? Ru2 C204 C203 . . . 70.4(5) ? Ru2 C204 C2041 . . . 126.3(6) ? Ru2 C204 C205 . . . 69.7(5) ? C203 C204 C2041 . . . 121.6(9) ? C203 C204 C205 . . . 118.0(9) ? C2041 C204 C205 . . . 120.2(8) ? C204 C2041 H2041a . . . 113.9 ? C204 C2041 H2041b . . . 111.6 ? C204 C2041 H2041c . . . 108.2 ? H2041a C2041 H2041b . . . 107.4 ? H2041a C2041 H2041c . . . 109.4 ? H2041b C2041 H2041c . . . 106.0 ? Ru2 C205 C204 . . . 73.9(5) ? Ru2 C205 C206 . . . 72.0(4) ? Ru2 C205 H205 . . . 126.9 ? C204 C205 C206 . . . 122.9(7) ? C204 C205 H205 . . . 118.7 ? C206 C205 H205 . . . 118.4 ? Ru2 C206 C201 . . . 71.4(5) ? Ru2 C206 C205 . . . 70.8(5) ? Ru2 C206 H206 . . . 129.1 ? C201 C206 C205 . . . 118.7(7) ? C201 C206 H206 . . . 120.1 ? C205 C206 H206 . . . 121.1 ? O11 S1 O12 . . . 106.7(4) ? O11 S1 O13 . . . 110.7(4) ? O11 S1 O14 . . . 114.1(4) ? O12 S1 O13 . . . 106.6(4) ? O12 S1 O14 . . . 105.1(5) ? O13 S1 O14 . . . 113.0(4) ? O21 S2 O22 . . . 108.1(7) ? O21 S2 O23 . . . 94.8(15) ? O21 S2 O24 . . . 115.4(16) ? O21 S2 O22' . . . 110.8(12) ? O21 S2 O23' . . . 120.6(14) ? O21 S2 O24' . . . 102.9(14) ? O22 S2 O23 . . . 123.8(17) ? O22 S2 O24 . . . 113.3(16) ? O23 S2 O24 . . . 101(2) ? O22' S2 O23' . . . 98.1(16) ? O22' S2 O24' . . . 128.2(19) ? O23' S2 O24' . . . 97.3(17) ? N01 C01 C02 . . . 165(2) ? C01 C02 H02a . . . 121.7 ? C01 C02 H02b . . . 116 ? C01 C02 H02c . . . 113 ? C01 C02 H02a . . '8 565' 121.7 ? C01 C02 H02b . . '8 565' 116 ? C01 C02 H02c . . '8 565' 113 ? H02a C02 H02b . . . 100 ? H02a C02 H02c . . . 101 ? H02b C02 H02c . . . 102.8 ? H02a C02 H02b '8 565' . '8 565' 100 ? H02a C02 H02c '8 565' . '8 565' 101 ? H02b C02 H02c '8 565' . '8 565' 102.8 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3480 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 26 _reflns_limit_k_min 0 _reflns_limit_k_max 26 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 13.357 _diffrn_reflns_av_sigmaI/netI .128 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .103 _refine_ls_wR_factor_all .087 _refine_ls_goodness_of_fit_all 1.24 _refine_ls_shift/su_mean .0014 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_calox _database_code_CSD 215811 _audit_creation_method Xtal3.6 _audit_creation_date 99-04-16 _audit_update_record ? _publ_section_references ; #<< references text Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C29 H30 Cl3 N1 O4' _chemical_formula_moiety ? _chemical_formula_weight 562.92 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 11.187(2) _cell_length_b 12.038(2) _cell_length_c 12.244(2) _cell_angle_alpha 61.561(2) _cell_angle_beta 69.877(2) _cell_angle_gamma 74.679(2) _cell_volume 1351.3(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5836 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 24.6 _cell_measurement_temperature 153(2) _exptl_absorpt_coefficient_mu .375 _exptl_crystal_description wedge _exptl_crystal_size_max .45 _exptl_crystal_size_mid .32 _exptl_crystal_size_min .15 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .80 _exptl_absorpt_correction_T_max .96 _diffrn_reflns_number 15258 _reflns_number_total 6575 _reflns_Friedel_coverage 0 _reflns_number_gt 5077 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.1 _diffrn_reflns_theta_full 29.1 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .042 _refine_ls_wR_factor_ref .047 _refine_ls_goodness_of_fit_ref .99 _refine_ls_number_reflns 5077 _refine_ls_number_parameters 454 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .063 _refine_diff_density_min -.774 _refine_diff_density_max .906 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 58 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 60 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 2 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 6 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N11 .02820(14) .10735(14) .27133(14) .0216(15) Uani ? ? 1.00000 ? ? O11 .15420(12) .04483(14) .27258(14) .0296(15) Uani ? ? 1.00000 ? ? C11 .01145(16) .17790(16) .15885(17) .0190(17) Uani ? ? 1.00000 ? ? C12 .11282(17) .19291(17) .03489(17) .0207(17) Uani ? ? 1.00000 ? ? C13 .06292(18) .15539(19) -.04421(19) .025(2) Uani ? ? 1.00000 ? ? C14 -.0675(2) .2271(2) -.06354(19) .028(2) Uani ? ? 1.00000 ? ? C15 -.16517(19) .2067(2) .0648(2) .028(2) Uani ? ? 1.00000 ? ? C16 -.12373(16) .24357(17) .15013(17) .0208(17) Uani ? ? 1.00000 ? ? C1 -.22606(17) .21275(18) .27989(18) .0225(18) Uani ? ? 1.00000 ? ? O21 .09725(12) .42618(13) .13766(14) .0268(15) Uani ? ? 1.00000 ? ? C21 .22528(16) .38948(17) .09637(17) .0218(17) Uani ? ? 1.00000 ? ? C22 .31993(17) .39954(17) .14164(18) .0236(18) Uani ? ? 1.00000 ? ? C23 .44747(18) .36062(19) .0913(2) .027(2) Uani ? ? 1.00000 ? ? C24 .48096(18) .31467(19) -.0010(2) .028(2) Uani ? ? 1.00000 ? ? C25 .38557(18) .30569(18) -.04377(18) .0251(19) Uani ? ? 1.00000 ? ? C26 .25668(17) .34263(16) .00407(17) .0214(17) Uani ? ? 1.00000 ? ? C2 .15508(18) .32809(17) -.04243(18) .0225(18) Uani ? ? 1.00000 ? ? O31 .02513(14) .47659(13) .35044(13) .0268(14) Uani ? ? 1.00000 ? ? C31 .09318(18) .37066(18) .42792(18) .0245(19) Uani ? ? 1.00000 ? ? C32 .03224(19) .28246(18) .54775(18) .026(2) Uani ? ? 1.00000 ? ? C33 .1101(2) .1821(2) .6190(2) .033(2) Uani ? ? 1.00000 ? ? C34 .2428(2) .1702(2) .5733(2) .037(2) Uani ? ? 1.00000 ? ? C35 .2998(2) .2576(2) .4533(2) .032(2) Uani ? ? 1.00000 ? ? C36 .22626(18) .35834(18) .37695(18) .026(2) Uani ? ? 1.00000 ? ? C3 .28805(18) .4502(2) .2423(2) .027(2) Uani ? ? 1.00000 ? ? O41 -.09898(13) .14174(12) .48130(13) .0245(13) Uani ? ? 1.00000 ? ? C41 -.17511(16) .25603(16) .44324(17) .0211(17) Uani ? ? 1.00000 ? ? C42 -.23943(16) .29318(17) .34877(17) .0216(17) Uani ? ? 1.00000 ? ? C43 -.32139(18) .40731(19) .32121(19) .027(2) Uani ? ? 1.00000 ? ? C44 -.34010(19) .4824(2) .3847(2) .031(2) Uani ? ? 1.00000 ? ? C45 -.27405(19) .44469(19) .4767(2) .029(2) Uani ? ? 1.00000 ? ? C46 -.18953(17) .33224(17) .50634(17) .0237(18) Uani ? ? 1.00000 ? ? C4 -.1123(2) .2942(2) .60171(18) .027(2) Uani ? ? 1.00000 ? ? Cl1 .61293(5) -.00883(6) .10868(7) .0493(7) Uani ? ? 1.00000 ? ? Cl2 .41197(6) -.16498(6) .28030(7) .0590(8) Uani ? ? 1.00000 ? ? Cl3 .44934(8) .03046(8) .33209(8) .0701(11) Uani ? ? 1.00000 ? ? C0 .4573(2) -.0131(2) .2122(2) .034(2) Uani ? ? 1.00000 ? ? H11 .143(2) -.009(3) .351(3) .048(8) Uiso ? ? 1.00000 ? ? H12a .1875(18) .1336(18) .0574(18) .017(5) Uiso ? ? 1.00000 ? ? H13a .058(2) .065(2) -.000(2) .028(5) Uiso ? ? 1.00000 ? ? H13b .126(2) .173(2) -.128(2) .031(6) Uiso ? ? 1.00000 ? ? H14a -.098(2) .199(2) -.110(2) .036(6) Uiso ? ? 1.00000 ? ? H14b -.060(2) .317(2) -.117(2) .031(6) Uiso ? ? 1.00000 ? ? H15a -.180(2) .115(2) .114(2) .033(6) Uiso ? ? 1.00000 ? ? H15b -.249(2) .255(2) .054(2) .043(7) Uiso ? ? 1.00000 ? ? H16a -.1202(19) .338(2) .105(2) .022(5) Uiso ? ? 1.00000 ? ? H1a -.311(2) .229(2) .260(2) .029(6) Uiso ? ? 1.00000 ? ? H1b -.213(2) .123(2) .335(2) .026(5) Uiso ? ? 1.00000 ? ? H21 .083(2) .441(2) .200(2) .041(7) Uiso ? ? 1.00000 ? ? H23 .514(2) .370(2) .119(2) .036(6) Uiso ? ? 1.00000 ? ? H24 .568(2) .291(2) -.036(2) .030(6) Uiso ? ? 1.00000 ? ? H25 .407(2) .278(2) -.108(2) .030(6) Uiso ? ? 1.00000 ? ? H2a .082(2) .393(2) -.041(2) .027(5) Uiso ? ? 1.00000 ? ? H2b .192(2) .340(2) -.131(2) .027(5) Uiso ? ? 1.00000 ? ? H31 -.050(2) .471(2) .382(2) .040(7) Uiso ? ? 1.00000 ? ? H33 .069(2) .119(2) .703(2) .032(6) Uiso ? ? 1.00000 ? ? H34 .292(2) .100(2) .625(2) .044(7) Uiso ? ? 1.00000 ? ? H35 .391(2) .250(2) .418(2) .037(6) Uiso ? ? 1.00000 ? ? H3a .230(2) .533(2) .218(2) .031(6) Uiso ? ? 1.00000 ? ? H3b .369(2) .467(2) .244(2) .031(6) Uiso ? ? 1.00000 ? ? H41 -.058(2) .126(2) .414(3) .047(7) Uiso ? ? 1.00000 ? ? H43 -.364(2) .437(2) .256(2) .033(6) Uiso ? ? 1.00000 ? ? H44 -.400(2) .557(2) .368(2) .031(6) Uiso ? ? 1.00000 ? ? H45 -.285(2) .496(2) .519(2) .036(6) Uiso ? ? 1.00000 ? ? H4a -.136(2) .214(2) .674(2) .033(6) Uiso ? ? 1.00000 ? ? H4b -.139(2) .358(2) .638(2) .036(6) Uiso ? ? 1.00000 ? ? H0 .398(2) .050(2) .165(2) .045(7) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N11 .0185(7) .0225(7) .0233(8) .0006(6) -.0078(6) -.0092(6) O11 .0215(6) .0339(8) .0228(7) .0056(5) -.0088(5) -.0061(6) C11 .0213(8) .0176(8) .0216(9) -.0029(6) -.0075(7) -.0095(7) C12 .0215(8) .0214(8) .0206(9) -.0007(7) -.0073(7) -.0096(7) C13 .0287(9) .0268(10) .0239(10) -.0032(7) -.0078(8) -.0140(8) C14 .0311(10) .0334(11) .0242(10) -.0026(8) -.0126(8) -.0137(9) C15 .0242(9) .0387(11) .0285(10) -.0023(8) -.0116(8) -.0171(9) C16 .0200(8) .0228(9) .0203(9) -.0011(7) -.0074(7) -.0090(7) C1 .0199(8) .0258(9) .0232(9) -.0041(7) -.0063(7) -.0103(8) O21 .0197(6) .0347(8) .0311(8) .0001(5) -.0066(5) -.0196(6) C21 .0196(8) .0206(8) .0227(9) -.0037(7) -.0046(7) -.0072(7) C22 .0246(9) .0216(9) .0260(10) -.0052(7) -.0070(7) -.0097(8) C23 .0218(9) .0296(10) .0325(11) -.0045(7) -.0089(8) -.0127(8) C24 .0194(9) .0296(10) .0327(11) -.0022(7) -.0039(8) -.0128(9) C25 .0255(9) .0245(9) .0241(10) -.0033(7) -.0039(7) -.0109(8) C26 .0231(8) .0181(8) .0198(9) -.0040(7) -.0060(7) -.0044(7) C2 .0244(9) .0228(9) .0198(9) -.0041(7) -.0065(7) -.0076(7) O31 .0236(7) .0244(7) .0283(7) -.0021(5) -.0060(6) -.0090(6) C31 .0294(9) .0241(9) .0260(9) -.0024(7) -.0110(8) -.0133(8) C32 .0328(10) .0292(10) .0236(9) -.0061(8) -.0079(8) -.0150(8) C33 .0451(12) .0313(10) .0248(10) -.0047(9) -.0143(9) -.0109(9) C34 .0430(12) .0361(12) .0349(12) .0052(10) -.0220(10) -.0152(10) C35 .0313(10) .0363(11) .0359(11) .0021(8) -.0152(9) -.0211(10) C36 .0289(9) .0272(9) .0289(10) -.0038(7) -.0091(8) -.0162(8) C3 .0231(9) .0303(10) .0337(11) -.0053(8) -.0077(8) -.0173(9) O41 .0299(7) .0234(6) .0196(7) .0014(5) -.0085(5) -.0095(5) C41 .0209(8) .0205(8) .0183(8) -.0034(7) -.0027(7) -.0067(7) C42 .0190(8) .0230(9) .0202(9) -.0040(7) -.0023(7) -.0083(7) C43 .0224(9) .0283(10) .0244(10) -.0009(7) -.0057(7) -.0087(8) C44 .0262(9) .0240(9) .0330(11) .0020(8) -.0031(8) -.0111(9) C45 .0303(10) .0276(10) .0279(10) -.0056(8) .0018(8) -.0161(9) C46 .0241(9) .0256(9) .0200(9) -.0071(7) -.0012(7) -.0096(8) C4 .0344(10) .0293(10) .0204(9) -.0074(8) -.0044(8) -.0125(8) Cl1 .0268(3) .0415(3) .0715(4) -.0081(2) .0041(3) -.0272(3) Cl2 .0437(3) .0378(3) .0732(5) -.0130(3) .0178(3) -.0244(3) Cl3 .0747(5) .0807(5) .0783(5) .0212(4) -.0324(4) -.0591(5) C0 .0255(10) .0323(11) .0404(12) .0003(8) -.0046(9) -.0178(10) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published N11 O11 . . 1.413(2) ? N11 C11 . . 1.278(2) ? O11 H11 . . .85(3) ? C11 C12 . . 1.512(2) ? C11 C16 . . 1.524(2) ? C12 C13 . . 1.541(4) ? C12 C2 . . 1.549(3) ? C12 H12a . . .970(18) ? C13 C14 . . 1.519(3) ? C13 H13a . . .97(2) ? C13 H13b . . .98(2) ? C14 C15 . . 1.522(3) ? C14 H14a . . .97(3) ? C14 H14b . . .98(2) ? C15 C16 . . 1.545(4) ? C15 H15a . . 1.00(2) ? C15 H15b . . .98(2) ? C16 C1 . . 1.544(2) ? C16 H16a . . 1.00(2) ? C1 C42 . . 1.512(4) ? C1 H1a . . 1.00(3) ? C1 H1b . . .96(2) ? O21 C21 . . 1.372(2) ? O21 H21 . . .82(3) ? C21 C22 . . 1.407(3) ? C21 C26 . . 1.396(3) ? C22 C23 . . 1.397(2) ? C22 C3 . . 1.522(4) ? C23 C24 . . 1.385(4) ? C23 H23 . . .97(3) ? C24 C25 . . 1.387(4) ? C24 H24 . . .95(2) ? C25 C26 . . 1.396(2) ? C25 H25 . . .93(3) ? C26 C2 . . 1.514(4) ? C2 H2a . . .97(2) ? C2 H2b . . .97(2) ? O31 C31 . . 1.392(2) ? O31 H31 . . .80(3) ? C31 C32 . . 1.398(2) ? C31 C36 . . 1.400(3) ? C32 C33 . . 1.394(3) ? C32 C4 . . 1.518(3) ? C33 C34 . . 1.388(3) ? C33 H33 . . .98(2) ? C34 C35 . . 1.382(3) ? C34 H34 . . .95(2) ? C35 C36 . . 1.394(3) ? C35 H35 . . .96(2) ? C36 C3 . . 1.517(2) ? C3 H3a . . 1.01(2) ? C3 H3b . . .98(3) ? O41 C41 . . 1.371(2) ? O41 H41 . . .88(3) ? C41 C42 . . 1.402(3) ? C41 C46 . . 1.406(4) ? C42 C43 . . 1.396(2) ? C43 C44 . . 1.387(4) ? C43 H43 . . .95(3) ? C44 C45 . . 1.389(4) ? C44 H44 . . .95(2) ? C45 C46 . . 1.396(3) ? C45 H45 . . .95(3) ? C46 C4 . . 1.515(3) ? C4 H4a . . .97(2) ? C4 H4b . . 1.00(3) ? Cl1 C0 . . 1.763(2) ? Cl2 C0 . . 1.744(3) ? Cl3 C0 . . 1.748(3) ? C0 H0 . . .96(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O11 N11 C11 . . . 114.19(13) ? N11 O11 H11 . . . 100.7(17) ? N11 C11 C12 . . . 124.89(15) ? N11 C11 C16 . . . 117.04(14) ? C12 C11 C16 . . . 117.90(15) ? C11 C12 C13 . . . 108.78(17) ? C11 C12 C2 . . . 112.69(18) ? C11 C12 H12a . . . 107.3(11) ? C13 C12 C2 . . . 112.18(16) ? C13 C12 H12a . . . 108.2(17) ? C2 C12 H12a . . . 107.4(13) ? C12 C13 C14 . . . 112.2(2) ? C12 C13 H13a . . . 108.6(18) ? C12 C13 H13b . . . 108.4(19) ? C14 C13 H13a . . . 109.8(14) ? C14 C13 H13b . . . 110.0(13) ? H13a C13 H13b . . . 108(2) ? C13 C14 C15 . . . 111.01(17) ? C13 C14 H14a . . . 110.2(13) ? C13 C14 H14b . . . 110.0(14) ? C15 C14 H14a . . . 109.1(12) ? C15 C14 H14b . . . 110.9(14) ? H14a C14 H14b . . . 106(2) ? C14 C15 C16 . . . 113.5(2) ? C14 C15 H15a . . . 109.9(14) ? C14 C15 H15b . . . 111.9(14) ? C16 C15 H15a . . . 108.0(18) ? C16 C15 H15b . . . 107(2) ? H15a C15 H15b . . . 106(2) ? C11 C16 C15 . . . 108.12(17) ? C11 C16 C1 . . . 115.42(15) ? C11 C16 H16a . . . 108.0(12) ? C15 C16 C1 . . . 109.03(17) ? C15 C16 H16a . . . 107.1(16) ? C1 C16 H16a . . . 108.9(12) ? C16 C1 C42 . . . 116.55(18) ? C16 C1 H1a . . . 105.9(12) ? C16 C1 H1b . . . 109.4(12) ? C42 C1 H1a . . . 106.4(16) ? C42 C1 H1b . . . 111.3(18) ? H1a C1 H1b . . . 107(2) ? C21 O21 H21 . . . 111.3(18) ? O21 C21 C22 . . . 122.9(2) ? O21 C21 C26 . . . 115.5(2) ? C22 C21 C26 . . . 121.58(16) ? C21 C22 C23 . . . 117.8(2) ? C21 C22 C3 . . . 122.54(16) ? C23 C22 C3 . . . 119.7(2) ? C22 C23 C24 . . . 121.6(2) ? C22 C23 H23 . . . 118.9(15) ? C24 C23 H23 . . . 119.4(15) ? C23 C24 C25 . . . 119.32(18) ? C23 C24 H24 . . . 121(2) ? C25 C24 H24 . . . 120(2) ? C24 C25 C26 . . . 121.2(2) ? C24 C25 H25 . . . 120.3(15) ? C26 C25 H25 . . . 118.4(15) ? C21 C26 C25 . . . 118.5(2) ? C21 C26 C2 . . . 121.89(16) ? C25 C26 C2 . . . 119.6(2) ? C12 C2 C26 . . . 112.01(15) ? C12 C2 H2a . . . 111.2(13) ? C12 C2 H2b . . . 106.9(15) ? C26 C2 H2a . . . 110.7(19) ? C26 C2 H2b . . . 108.2(16) ? H2a C2 H2b . . . 107.7(18) ? C31 O31 H31 . . . 109.1(16) ? O31 C31 C32 . . . 122.09(16) ? O31 C31 C36 . . . 115.32(14) ? C32 C31 C36 . . . 122.58(16) ? C31 C32 C33 . . . 117.23(17) ? C31 C32 C4 . . . 122.60(16) ? C33 C32 C4 . . . 120.16(15) ? C32 C33 C34 . . . 121.48(17) ? C32 C33 H33 . . . 118.4(13) ? C34 C33 H33 . . . 120.1(13) ? C33 C34 C35 . . . 119.8(2) ? C33 C34 H34 . . . 118.4(14) ? C35 C34 H34 . . . 121.8(13) ? C34 C35 C36 . . . 121.1(2) ? C34 C35 H35 . . . 121.7(12) ? C36 C35 H35 . . . 117.2(12) ? C31 C36 C35 . . . 117.73(15) ? C31 C36 C3 . . . 121.09(16) ? C35 C36 C3 . . . 121.18(16) ? C22 C3 C36 . . . 113.8(2) ? C22 C3 H3a . . . 110.5(17) ? C22 C3 H3b . . . 107.6(15) ? C36 C3 H3a . . . 109.1(11) ? C36 C3 H3b . . . 107.9(12) ? H3a C3 H3b . . . 108(2) ? C41 O41 H41 . . . 108.9(15) ? O41 C41 C42 . . . 121.4(2) ? O41 C41 C46 . . . 117.06(19) ? C42 C41 C46 . . . 121.47(16) ? C1 C42 C41 . . . 122.52(16) ? C1 C42 C43 . . . 119.6(2) ? C41 C42 C43 . . . 117.9(2) ? C42 C43 C44 . . . 121.8(2) ? C42 C43 H43 . . . 120.1(16) ? C44 C43 H43 . . . 118.1(16) ? C43 C44 C45 . . . 119.40(18) ? C43 C44 H44 . . . 121(2) ? C45 C44 H44 . . . 120(2) ? C44 C45 C46 . . . 121.0(2) ? C44 C45 H45 . . . 119.9(14) ? C46 C45 H45 . . . 119.1(14) ? C41 C46 C45 . . . 118.5(2) ? C41 C46 C4 . . . 120.40(16) ? C45 C46 C4 . . . 121.1(2) ? C32 C4 C46 . . . 115.26(17) ? C32 C4 H4a . . . 108.9(13) ? C32 C4 H4b . . . 109.5(14) ? C46 C4 H4a . . . 109.3(19) ? C46 C4 H4b . . . 107.9(15) ? H4a C4 H4b . . . 106(2) ? Cl1 C0 Cl2 . . . 109.70(13) ? Cl1 C0 Cl3 . . . 111.16(16) ? Cl1 C0 H0 . . . 109.6(13) ? Cl2 C0 Cl3 . . . 110.52(12) ? Cl2 C0 H0 . . . 111(2) ? Cl3 C0 H0 . . . 104(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 588 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 15 _reflns_limit_k_min -15 _reflns_limit_k_max 16 _reflns_limit_l_min -14 _reflns_limit_l_max 16 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 10.485 _diffrn_reflns_av_sigmaI/netI .054 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .059 _refine_ls_wR_factor_all .052 _refine_ls_goodness_of_fit_all .943 _refine_ls_shift/su_mean .006 data_jv256b _database_code_CSD 215812 _audit_creation_method Xtal3.6 _audit_creation_date 02-05-28 _audit_update_record ? _publ_section_references ; Sheldrick, G M. (1996). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C50 H60 O4' _chemical_formula_moiety ? _chemical_formula_weight 725.03 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 12.3070(10) _cell_length_b 31.192(3) _cell_length_c 12.4300(10) _cell_angle_alpha 90.00000 _cell_angle_beta 112.5180(10) _cell_angle_gamma 90.00000 _cell_volume 4407.8(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 29.0 _cell_measurement_temperature 150(2) _exptl_absorpt_coefficient_mu .067 _exptl_crystal_description prism _exptl_crystal_size_max .4 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .2 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .78 _exptl_absorpt_correction_T_max .89 _diffrn_reflns_number 43877 _reflns_number_total 9830 _reflns_Friedel_coverage 0 _reflns_number_gt 7111 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.3 _diffrn_reflns_theta_full 29.3 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .046 _refine_ls_wR_factor_ref .052 _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_number_reflns 7111 _refine_ls_number_parameters 727 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .005 _refine_diff_density_min -.206 _refine_diff_density_max .287 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 200 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 240 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .85197(10) .23201(4) .74450(10) .0279(6) Uani ? ? 1.00000 ? ? C11 .91845(14) .20672(5) .83621(13) .0210(7) Uani ? ? 1.00000 ? ? C12 .85880(14) .18734(5) .89905(13) .0202(7) Uani ? ? 1.00000 ? ? C13 .92151(14) .16225(6) .99490(13) .0224(8) Uani ? ? 1.00000 ? ? C14 1.04239(14) .15500(6) 1.03036(13) .0232(8) Uani ? ? 1.00000 ? ? C141 1.10911(15) .12776(6) 1.13815(14) .0291(9) Uani ? ? 1.00000 ? ? C142 1.1410(2) .15556(9) 1.24769(17) .0509(13) Uani ? ? 1.00000 ? ? C143 1.0344(2) .08987(9) 1.1473(2) .0529(13) Uani ? ? 1.00000 ? ? C144 1.2226(2) .10971(9) 1.1345(2) .0458(12) Uani ? ? 1.00000 ? ? C15 1.09831(15) .17439(6) .96463(14) .0243(8) Uani ? ? 1.00000 ? ? C16 1.03886(14) .20001(5) .86765(13) .0215(7) Uani ? ? 1.00000 ? ? C1 1.10281(15) .21751(6) .79410(14) .0241(8) Uani ? ? 1.00000 ? ? O21 .58140(9) .21625(4) .61598(9) .0226(5) Uani ? ? 1.00000 ? ? C21 .59911(13) .17275(5) .64293(13) .0196(7) Uani ? ? 1.00000 ? ? C211 .49060(15) .23699(6) .64324(15) .0255(8) Uani ? ? 1.00000 ? ? C212 .37264(16) .21864(6) .58326(14) .0275(8) Uani ? ? 1.00000 ? ? C213 .27697(18) .20457(7) .53935(16) .0360(10) Uani ? ? 1.00000 ? ? C22 .55689(13) .14355(6) .55076(13) .0215(8) Uani ? ? 1.00000 ? ? C23 .58401(14) .10061(6) .57388(14) .0241(8) Uani ? ? 1.00000 ? ? C24 .65417(14) .08563(6) .68470(14) .0237(8) Uani ? ? 1.00000 ? ? C241 .68507(17) .03788(6) .70417(15) .0322(9) Uani ? ? 1.00000 ? ? C242 .5743(3) .01332(9) .6963(3) .0578(15) Uani ? ? 1.00000 ? ? C243 .7265(3) .02123(9) .6103(2) .0514(14) Uani ? ? 1.00000 ? ? C244 .7832(3) .02935(9) .8225(2) .0533(14) Uani ? ? 1.00000 ? ? C25 .69449(14) .11592(6) .77334(14) .0226(8) Uani ? ? 1.00000 ? ? C26 .66907(13) .15939(5) .75529(13) .0200(7) Uani ? ? 1.00000 ? ? C2 .72606(14) .19100(6) .85482(13) .0209(8) Uani ? ? 1.00000 ? ? O31 .70873(10) .20932(4) .46925(9) .0233(6) Uani ? ? 1.00000 ? ? C31 .67648(14) .17793(5) .38616(12) .0199(7) Uani ? ? 1.00000 ? ? C32 .75199(14) .17182(5) .32708(13) .0200(7) Uani ? ? 1.00000 ? ? C33 .72565(14) .14011(6) .24237(13) .0220(8) Uani ? ? 1.00000 ? ? C34 .62653(14) .11387(5) .21382(13) .0217(7) Uani ? ? 1.00000 ? ? C341 .60364(15) .07667(6) .12736(15) .0272(8) Uani ? ? 1.00000 ? ? C342 .47183(19) .06826(8) .0634(2) .0418(11) Uani ? ? 1.00000 ? ? C343 .6522(2) .08657(9) .0331(2) .0469(13) Uani ? ? 1.00000 ? ? C344 .6637(3) .03706(8) .1954(2) .0524(13) Uani ? ? 1.00000 ? ? C35 .55351(15) .12120(6) .27459(13) .0218(8) Uani ? ? 1.00000 ? ? C36 .57528(14) .15293(6) .35922(13) .0210(7) Uani ? ? 1.00000 ? ? C3 .49504(14) .15833(6) .42539(13) .0234(8) Uani ? ? 1.00000 ? ? O41 .94424(10) .24881(4) .57328(10) .0235(6) Uani ? ? 1.00000 ? ? C41 .99315(14) .20821(5) .57519(13) .0203(7) Uani ? ? 1.00000 ? ? C411 1.01621(17) .28465(6) .56759(15) .0278(9) Uani ? ? 1.00000 ? ? C412 .96815(15) .30471(6) .45198(15) .0265(8) Uani ? ? 1.00000 ? ? C413 .92923(18) .32099(7) .35996(17) .0369(10) Uani ? ? 1.00000 ? ? C42 1.07109(14) .19211(6) .68195(13) .0215(8) Uani ? ? 1.00000 ? ? C43 1.11401(15) .15095(6) .68496(15) .0249(8) Uani ? ? 1.00000 ? ? C44 1.08084(15) .12476(6) .58665(14) .0256(8) Uani ? ? 1.00000 ? ? C441 1.12914(17) .07906(6) .59647(17) .0353(10) Uani ? ? 1.00000 ? ? C442 1.2627(2) .08046(10) .6336(4) .0721(19) Uani ? ? 1.00000 ? ? C443 1.0977(3) .05449(8) .6884(2) .0572(15) Uani ? ? 1.00000 ? ? C444 1.0743(3) .05418(8) .4827(2) .0557(14) Uani ? ? 1.00000 ? ? C45 1.00150(15) .14195(6) .48253(15) .0242(8) Uani ? ? 1.00000 ? ? C46 .95580(14) .18328(5) .47461(13) .0202(7) Uani ? ? 1.00000 ? ? C4 .86315(15) .19844(6) .36016(14) .0219(8) Uani ? ? 1.00000 ? ? H11 .886(2) .2381(8) .694(2) .068(8) Uiso ? ? 1.00000 ? ? H13 .8773(15) .1487(5) 1.0394(14) .024(5) Uiso ? ? 1.00000 ? ? H142a 1.184(2) .1372(7) 1.318(2) .054(6) Uiso ? ? 1.00000 ? ? H142b 1.066(2) .1669(8) 1.255(2) .077(8) Uiso ? ? 1.00000 ? ? H142c 1.193(2) .1829(9) 1.243(2) .074(9) Uiso ? ? 1.00000 ? ? H143a 1.0813(19) .0720(7) 1.212(2) .049(6) Uiso ? ? 1.00000 ? ? H143b 1.002(3) .0732(9) 1.070(3) .095(10) Uiso ? ? 1.00000 ? ? H143c .962(3) .1015(9) 1.164(2) .090(9) Uiso ? ? 1.00000 ? ? H144a 1.263(2) .0903(7) 1.205(2) .054(6) Uiso ? ? 1.00000 ? ? H144b 1.280(2) .1331(8) 1.135(2) .057(7) Uiso ? ? 1.00000 ? ? H144c 1.204(2) .0918(7) 1.061(2) .055(7) Uiso ? ? 1.00000 ? ? H15 1.1834(16) .1698(5) .9853(15) .026(5) Uiso ? ? 1.00000 ? ? H1a 1.0830(15) .2491(6) .7764(15) .028(5) Uiso ? ? 1.00000 ? ? H1b 1.1904(16) .2144(6) .8402(15) .028(5) Uiso ? ? 1.00000 ? ? H211a .4904(16) .2673(7) .6218(16) .035(5) Uiso ? ? 1.00000 ? ? H211b .5109(15) .2365(5) .7302(16) .026(5) Uiso ? ? 1.00000 ? ? H213 .202(2) .1932(7) .503(2) .056(7) Uiso ? ? 1.00000 ? ? H23 .5569(15) .0805(6) .5102(15) .026(5) Uiso ? ? 1.00000 ? ? H242a .596(2) -.0172(9) .704(2) .071(8) Uiso ? ? 1.00000 ? ? H242b .504(2) .0180(9) .614(3) .085(9) Uiso ? ? 1.00000 ? ? H242c .550(2) .0229(9) .763(3) .092(10) Uiso ? ? 1.00000 ? ? H243a .745(2) -.0108(9) .628(2) .079(8) Uiso ? ? 1.00000 ? ? H243b .801(2) .0403(9) .612(2) .078(9) Uiso ? ? 1.00000 ? ? H243c .665(2) .0242(8) .529(2) .067(7) Uiso ? ? 1.00000 ? ? H244a .802(2) -.0029(8) .830(2) .060(7) Uiso ? ? 1.00000 ? ? H244b .759(2) .0364(9) .890(2) .080(8) Uiso ? ? 1.00000 ? ? H244c .861(2) .0456(9) .829(2) .081(9) Uiso ? ? 1.00000 ? ? H25 .7464(15) .1074(6) .8509(15) .025(5) Uiso ? ? 1.00000 ? ? H2a .6995(15) .1852(5) .9195(15) .025(5) Uiso ? ? 1.00000 ? ? H2b .7025(14) .2210(6) .8277(14) .019(4) Uiso ? ? 1.00000 ? ? H31 .6614(19) .2134(7) .5039(18) .044(6) Uiso ? ? 1.00000 ? ? H33 .7775(16) .1364(6) .1995(15) .029(5) Uiso ? ? 1.00000 ? ? H342a .465(2) .0447(8) .004(2) .063(7) Uiso ? ? 1.00000 ? ? H342b .425(2) .0964(8) .020(2) .070(8) Uiso ? ? 1.00000 ? ? H342c .4337(18) .0569(7) .1164(19) .049(6) Uiso ? ? 1.00000 ? ? H343a .629(2) .0627(8) -.025(2) .064(7) Uiso ? ? 1.00000 ? ? H343b .743(2) .0868(7) .072(2) .061(7) Uiso ? ? 1.00000 ? ? H343c .614(2) .1164(10) -.012(2) .095(10) Uiso ? ? 1.00000 ? ? H344a .653(2) .0113(8) .143(2) .064(7) Uiso ? ? 1.00000 ? ? H344b .626(2) .0290(7) .252(2) .051(7) Uiso ? ? 1.00000 ? ? H344c .753(2) .0419(8) .235(2) .064(7) Uiso ? ? 1.00000 ? ? H35 .4839(15) .1034(6) .2596(14) .024(5) Uiso ? ? 1.00000 ? ? H3a .4695(15) .1891(6) .4227(14) .023(5) Uiso ? ? 1.00000 ? ? H3b .4234(15) .1404(6) .3864(14) .022(4) Uiso ? ? 1.00000 ? ? H411a 1.1002(18) .2751(6) .5861(16) .037(5) Uiso ? ? 1.00000 ? ? H411b 1.0154(16) .3054(6) .6277(16) .034(5) Uiso ? ? 1.00000 ? ? H413 .901(2) .3335(8) .287(2) .065(7) Uiso ? ? 1.00000 ? ? H43 1.1684(16) .1406(6) .7609(16) .034(5) Uiso ? ? 1.00000 ? ? H442a 1.294(2) .0496(9) .638(2) .084(9) Uiso ? ? 1.00000 ? ? H442b 1.293(3) .0930(10) .717(3) .105(12) Uiso ? ? 1.00000 ? ? H442c 1.2667(19) .0942(7) .556(2) .050(7) Uiso ? ? 1.00000 ? ? H443a 1.126(2) .0226(8) .696(2) .062(7) Uiso ? ? 1.00000 ? ? H443b 1.000(3) .0530(11) .668(3) .127(13) Uiso ? ? 1.00000 ? ? H443c 1.142(2) .0690(8) .771(2) .082(9) Uiso ? ? 1.00000 ? ? H444a 1.105(2) .0242(8) .495(2) .061(7) Uiso ? ? 1.00000 ? ? H444b 1.098(2) .0691(9) .418(2) .085(9) Uiso ? ? 1.00000 ? ? H444c .982(3) .0516(9) .458(2) .085(9) Uiso ? ? 1.00000 ? ? H45 .9736(16) .1252(6) .4118(16) .032(5) Uiso ? ? 1.00000 ? ? H4a .8436(15) .2289(6) .3645(15) .027(5) Uiso ? ? 1.00000 ? ? H4b .8938(14) .1955(5) .2960(14) .019(4) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .0243(7) .0338(8) .0247(6) .0054(5) .0084(5) .0074(5) C11 .0214(8) .0188(9) .0190(7) .0010(7) .0035(6) -.0021(6) C12 .0187(8) .0208(9) .0190(7) .0004(7) .0048(6) -.0040(6) C13 .0216(8) .0243(10) .0197(7) -.0007(7) .0060(6) -.0012(7) C14 .0203(8) .0260(10) .0198(7) .0017(7) .0038(6) -.0013(7) C141 .0236(9) .0360(12) .0249(8) .0066(8) .0063(7) .0061(8) C142 .0605(16) .0595(17) .0207(9) .0236(14) .0021(9) .0043(10) C143 .0408(13) .0514(17) .0548(14) .0035(12) .0052(11) .0301(13) C144 .0369(12) .0569(16) .0430(12) .0223(12) .0148(10) .0194(12) C15 .0172(9) .0288(10) .0235(8) .0003(7) .0042(6) -.0033(7) C16 .0191(8) .0224(10) .0202(7) -.0040(7) .0045(6) -.0048(7) C1 .0202(9) .0274(11) .0219(8) -.0035(7) .0049(7) -.0015(7) O21 .0206(6) .0226(7) .0240(5) .0017(5) .0079(5) .0029(5) C21 .0163(8) .0206(10) .0227(7) .0005(6) .0083(6) .0019(7) C211 .0238(9) .0219(11) .0272(9) .0047(7) .0060(7) -.0011(7) C212 .0276(10) .0284(11) .0264(8) .0053(8) .0105(7) .0026(7) C213 .0248(11) .0473(14) .0338(10) -.0021(9) .0089(8) -.0023(9) C22 .0159(8) .0289(10) .0199(7) -.0018(7) .0072(6) -.0007(7) C23 .0230(9) .0268(11) .0238(8) -.0051(7) .0102(7) -.0057(7) C24 .0227(9) .0234(10) .0268(8) .0007(7) .0113(7) -.0000(7) C241 .0394(11) .0248(11) .0325(9) .0038(8) .0138(8) -.0013(8) C242 .0650(18) .0264(15) .089(2) -.0042(12) .0378(17) .0069(13) C243 .0720(18) .0384(16) .0463(13) .0164(13) .0256(12) -.0060(11) C244 .0745(19) .0344(15) .0415(12) .0240(13) .0117(12) .0028(10) C25 .0204(8) .0275(11) .0191(7) .0021(7) .0067(6) .0016(7) C26 .0158(8) .0245(10) .0202(7) -.0005(7) .0075(6) -.0013(7) C2 .0183(8) .0246(10) .0188(7) .0014(7) .0059(6) -.0018(7) O31 .0234(6) .0259(7) .0203(5) -.0032(5) .0080(5) -.0045(5) C31 .0212(8) .0191(9) .0156(7) .0008(7) .0030(6) .0011(6) C32 .0199(8) .0188(9) .0188(7) .0004(7) .0045(6) .0032(6) C33 .0208(9) .0237(10) .0214(7) .0028(7) .0078(7) .0015(7) C34 .0217(8) .0203(10) .0202(7) .0004(7) .0047(6) -.0006(7) C341 .0274(9) .0244(10) .0289(8) -.0033(7) .0097(7) -.0074(7) C342 .0323(11) .0494(15) .0399(11) -.0093(10) .0097(9) -.0209(11) C343 .0539(15) .0519(16) .0445(12) -.0168(12) .0293(11) -.0243(12) C344 .0608(17) .0274(14) .0534(14) .0060(11) .0044(12) -.0081(11) C35 .0204(9) .0227(10) .0195(7) -.0025(7) .0045(6) .0019(7) C36 .0189(8) .0254(10) .0164(7) .0005(7) .0041(6) .0027(6) C3 .0171(8) .0311(11) .0192(7) -.0013(8) .0041(6) -.0020(7) O41 .0242(6) .0180(7) .0281(6) -.0024(5) .0096(5) -.0015(5) C41 .0167(8) .0204(10) .0248(8) -.0027(6) .0089(6) .0002(7) C411 .0294(10) .0208(11) .0287(9) -.0070(8) .0060(8) -.0013(8) C412 .0259(9) .0232(10) .0319(9) -.0031(7) .0128(7) -.0023(8) C413 .0392(11) .0379(13) .0330(10) .0002(9) .0130(9) .0032(9) C42 .0173(8) .0241(10) .0232(8) -.0046(7) .0078(6) -.0007(7) C43 .0191(8) .0277(11) .0259(8) .0001(7) .0063(7) .0040(7) C44 .0225(9) .0245(10) .0307(8) .0017(7) .0113(7) .0013(7) C441 .0367(11) .0268(12) .0405(10) .0074(8) .0127(9) .0014(8) C442 .0433(15) .0448(18) .126(3) .0174(13) .0305(18) -.0002(19) C443 .089(2) .0289(15) .0576(15) .0113(13) .0328(15) .0113(11) C444 .081(2) .0284(15) .0554(14) .0141(13) .0232(14) -.0053(11) C45 .0223(9) .0244(10) .0265(8) -.0033(7) .0101(7) -.0045(7) C46 .0172(8) .0213(10) .0232(7) -.0041(7) .0091(6) -.0006(7) C4 .0220(9) .0220(10) .0222(8) -.0031(7) .0088(7) -.0003(7) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.3700(18) ? O11 H11 . . .90(3) ? C11 C12 . . 1.398(3) ? C11 C16 . . 1.396(2) ? C12 C13 . . 1.387(2) ? C12 C2 . . 1.515(2) ? C13 C14 . . 1.399(2) ? C13 H13 . . 1.00(2) ? C14 C141 . . 1.533(2) ? C14 C15 . . 1.392(3) ? C141 C142 . . 1.533(3) ? C141 C143 . . 1.528(3) ? C141 C144 . . 1.522(3) ? C142 H142a . . 1.01(2) ? C142 H142b . . 1.03(3) ? C142 H142c . . 1.08(3) ? C143 H143a . . .97(2) ? C143 H143b . . 1.03(3) ? C143 H143c . . 1.05(3) ? C144 H144a . . 1.02(2) ? C144 H144b . . 1.01(3) ? C144 H144c . . 1.02(2) ? C15 C16 . . 1.397(2) ? C15 H15 . . .99(2) ? C16 C1 . . 1.518(3) ? C1 C42 . . 1.519(2) ? C1 H1a . . 1.02(2) ? C1 H1b . . 1.013(17) ? O21 C21 . . 1.395(2) ? O21 C211 . . 1.440(2) ? C21 C22 . . 1.399(2) ? C21 C26 . . 1.394(2) ? C211 C212 . . 1.470(2) ? C211 H211a . . .98(2) ? C211 H211b . . 1.01(2) ? C212 C213 . . 1.177(3) ? C213 H213 . . .93(2) ? C22 C23 . . 1.384(2) ? C22 C3 . . 1.520(2) ? C23 C24 . . 1.397(2) ? C23 H23 . . .965(17) ? C24 C241 . . 1.533(3) ? C24 C25 . . 1.391(2) ? C241 C242 . . 1.534(4) ? C241 C243 . . 1.532(4) ? C241 C244 . . 1.527(3) ? C242 H242a . . .98(3) ? C242 H242b . . 1.07(2) ? C242 H242c . . 1.03(4) ? C243 H243a . . 1.03(3) ? C243 H243b . . 1.09(3) ? C243 H243c . . 1.01(2) ? C244 H244a . . 1.03(3) ? C244 H244b . . 1.02(3) ? C244 H244c . . 1.06(3) ? C25 C26 . . 1.391(2) ? C25 H25 . . .967(16) ? C26 C2 . . 1.526(2) ? C2 H2a . . .99(2) ? C2 H2b . . 1.000(17) ? O31 C31 . . 1.367(2) ? O31 H31 . . .86(3) ? C31 C32 . . 1.401(3) ? C31 C36 . . 1.397(2) ? C32 C33 . . 1.389(2) ? C32 C4 . . 1.516(2) ? C33 C34 . . 1.397(2) ? C33 H33 . . .98(2) ? C34 C341 . . 1.533(2) ? C34 C35 . . 1.397(3) ? C341 C342 . . 1.531(3) ? C341 C343 . . 1.536(4) ? C341 C344 . . 1.520(3) ? C342 H342a . . 1.02(3) ? C342 H342b . . 1.07(2) ? C342 H342c . . 1.01(3) ? C343 H343a . . 1.00(2) ? C343 H343b . . 1.04(2) ? C343 H343c . . 1.09(3) ? C344 H344a . . 1.01(3) ? C344 H344b . . 1.02(3) ? C344 H344c . . 1.03(2) ? C35 C36 . . 1.394(2) ? C35 H35 . . .976(18) ? C36 C3 . . 1.517(3) ? C3 H3a . . 1.007(19) ? C3 H3b . . .999(16) ? O41 C41 . . 1.398(2) ? O41 C411 . . 1.445(2) ? C41 C42 . . 1.399(2) ? C41 C46 . . 1.392(2) ? C411 C412 . . 1.468(2) ? C411 H411a . . 1.01(2) ? C411 H411b . . .99(2) ? C412 C413 . . 1.173(3) ? C413 H413 . . .92(2) ? C42 C43 . . 1.383(3) ? C43 C44 . . 1.395(2) ? C43 H43 . . .979(17) ? C44 C441 . . 1.531(3) ? C44 C45 . . 1.396(2) ? C441 C442 . . 1.528(4) ? C441 C443 . . 1.544(4) ? C441 C444 . . 1.526(3) ? C442 H442a . . 1.03(3) ? C442 H442b . . 1.03(3) ? C442 H442c . . 1.07(3) ? C443 H443a . . 1.04(3) ? C443 H443b . . 1.13(4) ? C443 H443c . . 1.06(3) ? C444 H444a . . 1.00(3) ? C444 H444b . . 1.06(3) ? C444 H444c . . 1.06(3) ? C45 C46 . . 1.395(2) ? C45 H45 . . .966(18) ? C46 C4 . . 1.518(2) ? C4 H4a . . .99(2) ? C4 H4b . . 1.01(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H11 . . . 114.6(14) ? O11 C11 C12 . . . 116.10(14) ? O11 C11 C16 . . . 123.43(17) ? C12 C11 C16 . . . 120.47(14) ? C11 C12 C13 . . . 119.05(15) ? C11 C12 C2 . . . 119.25(13) ? C13 C12 C2 . . . 121.48(17) ? C12 C13 C14 . . . 122.46(18) ? C12 C13 H13 . . . 118.0(9) ? C14 C13 H13 . . . 119.6(9) ? C13 C14 C141 . . . 120.94(17) ? C13 C14 C15 . . . 116.75(14) ? C141 C14 C15 . . . 122.30(15) ? C14 C141 C142 . . . 109.39(16) ? C14 C141 C143 . . . 110.95(14) ? C14 C141 C144 . . . 111.67(18) ? C142 C141 C143 . . . 109.1(2) ? C142 C141 C144 . . . 108.07(17) ? C143 C141 C144 . . . 107.54(19) ? C141 C142 H142a . . . 108.5(13) ? C141 C142 H142b . . . 110.2(13) ? C141 C142 H142c . . . 110.6(15) ? H142a C142 H142b . . . 108(2) ? H142a C142 H142c . . . 111.6(17) ? H142b C142 H142c . . . 108(2) ? C141 C143 H143a . . . 108.9(13) ? C141 C143 H143b . . . 111(2) ? C141 C143 H143c . . . 109.0(16) ? H143a C143 H143b . . . 112(2) ? H143a C143 H143c . . . 108(2) ? H143b C143 H143c . . . 108(2) ? C141 C144 H144a . . . 110.2(15) ? C141 C144 H144b . . . 112.3(15) ? C141 C144 H144c . . . 109.8(13) ? H144a C144 H144b . . . 108.3(17) ? H144a C144 H144c . . . 108.1(18) ? H144b C144 H144c . . . 108(2) ? C14 C15 C16 . . . 122.80(16) ? C14 C15 H15 . . . 119.9(11) ? C16 C15 H15 . . . 117.3(11) ? C11 C16 C15 . . . 118.45(17) ? C11 C16 C1 . . . 121.14(14) ? C15 C16 C1 . . . 120.29(16) ? C16 C1 C42 . . . 110.78(15) ? C16 C1 H1a . . . 109.9(12) ? C16 C1 H1b . . . 108.0(12) ? C42 C1 H1a . . . 110.5(10) ? C42 C1 H1b . . . 108.3(11) ? H1a C1 H1b . . . 109.2(14) ? C21 O21 C211 . . . 116.40(14) ? O21 C21 C22 . . . 117.51(13) ? O21 C21 C26 . . . 120.73(13) ? C22 C21 C26 . . . 121.28(15) ? O21 C211 C212 . . . 114.23(15) ? O21 C211 H211a . . . 106.9(14) ? O21 C211 H211b . . . 110.3(10) ? C212 C211 H211a . . . 109.7(10) ? C212 C211 H211b . . . 109.1(10) ? H211a C211 H211b . . . 106.2(15) ? C211 C212 C213 . . . 177.0(2) ? C212 C213 H213 . . . 178.6(17) ? C21 C22 C23 . . . 118.41(14) ? C21 C22 C3 . . . 121.69(15) ? C23 C22 C3 . . . 119.51(15) ? C22 C23 C24 . . . 122.52(15) ? C22 C23 H23 . . . 118.7(10) ? C24 C23 H23 . . . 118.7(10) ? C23 C24 C241 . . . 120.20(15) ? C23 C24 C25 . . . 116.90(16) ? C241 C24 C25 . . . 122.89(14) ? C24 C241 C242 . . . 108.33(17) ? C24 C241 C243 . . . 110.12(18) ? C24 C241 C244 . . . 112.22(16) ? C242 C241 C243 . . . 109.2(2) ? C242 C241 C244 . . . 109.3(2) ? C243 C241 C244 . . . 107.7(2) ? C241 C242 H242a . . . 106.2(16) ? C241 C242 H242b . . . 111.3(18) ? C241 C242 H242c . . . 109.3(16) ? H242a C242 H242b . . . 109(2) ? H242a C242 H242c . . . 110(2) ? H242b C242 H242c . . . 111(2) ? C241 C243 H243a . . . 105.8(18) ? C241 C243 H243b . . . 108.9(15) ? C241 C243 H243c . . . 112.9(17) ? H243a C243 H243b . . . 114(2) ? H243a C243 H243c . . . 108.9(19) ? H243b C243 H243c . . . 106(2) ? C241 C244 H244a . . . 108.9(11) ? C241 C244 H244b . . . 112.5(13) ? C241 C244 H244c . . . 110.3(14) ? H244a C244 H244b . . . 105(2) ? H244a C244 H244c . . . 107(2) ? H244b C244 H244c . . . 112(2) ? C24 C25 C26 . . . 123.00(14) ? C24 C25 H25 . . . 120.2(11) ? C26 C25 H25 . . . 116.7(10) ? C21 C26 C25 . . . 117.87(14) ? C21 C26 C2 . . . 122.31(15) ? C25 C26 C2 . . . 119.61(13) ? C12 C2 C26 . . . 110.01(15) ? C12 C2 H2a . . . 109.6(9) ? C12 C2 H2b . . . 109.0(10) ? C26 C2 H2a . . . 110.3(9) ? C26 C2 H2b . . . 110.4(9) ? H2a C2 H2b . . . 107.4(15) ? C31 O31 H31 . . . 115.4(13) ? O31 C31 C32 . . . 115.76(14) ? O31 C31 C36 . . . 123.71(17) ? C32 C31 C36 . . . 120.52(15) ? C31 C32 C33 . . . 119.02(15) ? C31 C32 C4 . . . 119.60(14) ? C33 C32 C4 . . . 121.32(17) ? C32 C33 C34 . . . 122.48(18) ? C32 C33 H33 . . . 118.9(10) ? C34 C33 H33 . . . 118.6(10) ? C33 C34 C341 . . . 121.99(18) ? C33 C34 C35 . . . 116.54(15) ? C341 C34 C35 . . . 121.31(16) ? C34 C341 C342 . . . 111.57(17) ? C34 C341 C343 . . . 111.22(17) ? C34 C341 C344 . . . 107.81(15) ? C342 C341 C343 . . . 106.38(16) ? C342 C341 C344 . . . 110.03(18) ? C343 C341 C344 . . . 109.8(2) ? C341 C342 H342a . . . 105.9(13) ? C341 C342 H342b . . . 112.1(13) ? C341 C342 H342c . . . 112.7(10) ? H342a C342 H342b . . . 110.4(18) ? H342a C342 H342c . . . 107(2) ? H342b C342 H342c . . . 109(2) ? C341 C343 H343a . . . 108.6(17) ? C341 C343 H343b . . . 108.2(15) ? C341 C343 H343c . . . 110.2(19) ? H343a C343 H343b . . . 107(2) ? H343a C343 H343c . . . 108(2) ? H343b C343 H343c . . . 114(2) ? C341 C344 H344a . . . 112.0(13) ? C341 C344 H344b . . . 109.4(12) ? C341 C344 H344c . . . 110.3(13) ? H344a C344 H344b . . . 105(2) ? H344a C344 H344c . . . 106(2) ? H344b C344 H344c . . . 113.6(19) ? C34 C35 C36 . . . 123.17(16) ? C34 C35 H35 . . . 120.2(12) ? C36 C35 H35 . . . 116.7(12) ? C31 C36 C35 . . . 118.25(17) ? C31 C36 C3 . . . 120.91(15) ? C35 C36 C3 . . . 120.74(15) ? C22 C3 C36 . . . 110.34(14) ? C22 C3 H3a . . . 110.6(9) ? C22 C3 H3b . . . 109.3(10) ? C36 C3 H3a . . . 110.3(12) ? C36 C3 H3b . . . 108.1(12) ? H3a C3 H3b . . . 108.1(14) ? C41 O41 C411 . . . 115.70(14) ? O41 C41 C42 . . . 118.38(14) ? O41 C41 C46 . . . 119.90(12) ? C42 C41 C46 . . . 121.44(15) ? O41 C411 C412 . . . 110.67(13) ? O41 C411 H411a . . . 110.6(11) ? O41 C411 H411b . . . 106.5(13) ? C412 C411 H411a . . . 110.0(12) ? C412 C411 H411b . . . 110.1(11) ? H411a C411 H411b . . . 108.9(15) ? C411 C412 C413 . . . 179.4(2) ? C412 C413 H413 . . . 177.8(18) ? C1 C42 C41 . . . 121.67(15) ? C1 C42 C43 . . . 119.88(14) ? C41 C42 C43 . . . 118.34(15) ? C42 C43 C44 . . . 122.64(14) ? C42 C43 H43 . . . 116.4(11) ? C44 C43 H43 . . . 120.9(11) ? C43 C44 C441 . . . 120.07(14) ? C43 C44 C45 . . . 116.97(16) ? C441 C44 C45 . . . 122.95(15) ? C44 C441 C442 . . . 109.71(18) ? C44 C441 C443 . . . 108.7(2) ? C44 C441 C444 . . . 112.28(15) ? C442 C441 C443 . . . 109.7(2) ? C442 C441 C444 . . . 109.7(3) ? C443 C441 C444 . . . 106.7(2) ? C441 C442 H442a . . . 108.9(16) ? C441 C442 H442b . . . 105(2) ? C441 C442 H442c . . . 98.9(11) ? H442a C442 H442b . . . 109(2) ? H442a C442 H442c . . . 106(2) ? H442b C442 H442c . . . 129(2) ? C441 C443 H443a . . . 112.0(16) ? C441 C443 H443b . . . 113.6(18) ? C441 C443 H443c . . . 108.7(17) ? H443a C443 H443b . . . 105(2) ? H443a C443 H443c . . . 106.7(18) ? H443b C443 H443c . . . 110(3) ? C441 C444 H444a . . . 108.8(12) ? C441 C444 H444b . . . 108.8(14) ? C441 C444 H444c . . . 110.8(16) ? H444a C444 H444b . . . 109(2) ? H444a C444 H444c . . . 106(2) ? H444b C444 H444c . . . 113(2) ? C44 C45 C46 . . . 122.72(16) ? C44 C45 H45 . . . 121.0(10) ? C46 C45 H45 . . . 116.3(10) ? C41 C46 C45 . . . 117.85(13) ? C41 C46 C4 . . . 122.59(15) ? C45 C46 C4 . . . 119.46(14) ? C32 C4 C46 . . . 111.06(15) ? C32 C4 H4a . . . 109.2(11) ? C32 C4 H4b . . . 107.9(9) ? C46 C4 H4a . . . 111.1(9) ? C46 C4 H4b . . . 109.7(8) ? H4a C4 H4b . . . 107.7(15) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1568 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 38 _reflns_limit_l_min -16 _reflns_limit_l_max 15 _reflns_number_observed ? _reflns_d_resolution_high .725 _reflns_d_resolution_low 10.752 _diffrn_reflns_av_sigmaI/netI .079 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .071 _refine_ls_wR_factor_all .058 _refine_ls_goodness_of_fit_all 1.127 _refine_ls_shift/su_mean .0005 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_k6 _database_code_CSD 215813 _audit_creation_method Xtal3.6 _audit_creation_date 99-10-31 _audit_update_record ? _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _chemical_formula_sum 'C46.5 H59.75 N1.25 O4' _chemical_formula_moiety ? _chemical_formula_weight 700.24 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_n_a_21 _symmetry_space_group_name_Hall p_2c_-2n loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,+z _cell_length_a 26.3650(10) _cell_length_b 12.6140(10) _cell_length_c 12.585(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4185.4(11) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.111 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 4979 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 24.8 _cell_measurement_temperature 150(2) _exptl_absorpt_coefficient_mu .069 _exptl_crystal_description prism _exptl_crystal_size_max .25 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .06 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min 0.588 _exptl_absorpt_correction_T_max 0.928 _diffrn_reflns_number 40712 _reflns_number_total 3854 _reflns_Friedel_coverage 0 _reflns_number_gt 3310 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .105 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .073 _refine_ls_wR_factor_ref .078 _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_number_reflns 3310 _refine_ls_number_parameters 554 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .036 _refine_diff_density_min -.297 _refine_diff_density_max .328 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 186 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 239 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 5 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .27530(16) .1691(3) .00000 .034(2) Uani ? ? 1.00000 ? ? C11 .2299(2) .1992(5) -.0444(6) .025(3) Uani ? ? 1.00000 ? ? C12 .2070(2) .1282(5) -.1154(6) .030(3) Uani ? ? 1.00000 ? ? C13 .1621(2) .1588(5) -.1637(6) .034(4) Uani ? ? 1.00000 ? ? C14 .1386(2) .2557(5) -.1464(6) .032(3) Uani ? ? 1.00000 ? ? C141 .0892(3) .2854(7) -.2034(7) .052(5) Uani ? ? 1.00000 ? ? C142 .1011(7) .3885(13) -.2738(16) .063(11) Uani ? ? .50000 ? ? C143 .0488(7) .330(2) -.108(2) .073(14) Uani ? ? .50000 ? ? C144 .0637(8) .2113(18) -.259(3) .091(19) Uani ? ? .50000 ? ? C142' .1027(7) .2792(16) -.3292(16) .072(12) Uani ? ? .50000 ? ? C143' .0654(8) .3732(18) -.161(3) .090(18) Uani ? ? .50000 ? ? C144' .0498(8) .190(2) -.1932(18) .064(13) Uani ? ? .50000 ? ? C15 .1637(2) .3244(5) -.0768(6) .030(3) Uani ? ? 1.00000 ? ? C16 .2089(2) .2988(4) -.0260(6) .023(3) Uani ? ? 1.00000 ? ? C1 .2314(2) .3752(5) .0533(6) .030(3) Uani ? ? 1.00000 ? ? O21 .27463(16) -.0328(3) .0708(5) .038(3) Uani ? ? 1.00000 ? ? C21 .2294(2) -.0820(5) .0416(6) .029(3) Uani ? ? 1.00000 ? ? C22 .2082(2) -.1530(5) .1133(6) .030(3) Uani ? ? 1.00000 ? ? C23 .1632(2) -.2021(5) .0863(6) .029(3) Uani ? ? 1.00000 ? ? C24 .1387(2) -.1857(5) -.0097(7) .032(4) Uani ? ? 1.00000 ? ? C241 .0893(3) -.2445(5) -.0370(6) .034(4) Uani ? ? 1.00000 ? ? C242 .1015(5) -.3623(9) -.0412(11) .064(8) Uani ? ? .736(12) ? ? C243 .0659(4) -.2079(11) -.1374(11) .066(8) Uani ? ? .736(12) ? ? C244 .0507(4) -.2288(9) .0551(10) .055(7) Uani ? ? .736(12) ? ? C242' .0965(12) -.308(3) -.152(3) .059(9) Uiso ? ? .264(12) ? ? C243' .0471(15) -.167(3) -.063(4) .084(12) Uiso ? ? .264(12) ? ? C244' .0702(14) -.311(3) .033(3) .075(11) Uiso ? ? .264(12) ? ? C25 .1618(3) -.1142(5) -.0788(7) .032(4) Uani ? ? 1.00000 ? ? C26 .2069(2) -.0623(5) -.0557(6) .027(3) Uani ? ? 1.00000 ? ? C2 .2282(2) .0184(5) -.1345(6) .031(3) Uani ? ? 1.00000 ? ? O31 .27720(16) .0359(3) .2736(4) .033(2) Uani ? ? 1.00000 ? ? C31 .2325(2) .0068(5) .3244(6) .030(3) Uani ? ? 1.00000 ? ? C32 .2106(2) .0791(5) .3960(6) .029(3) Uani ? ? 1.00000 ? ? C33 .1662(2) .0522(4) .4475(6) .031(3) Uani ? ? 1.00000 ? ? C34 .1421(2) -.0471(5) .4313(6) .032(3) Uani ? ? 1.00000 ? ? C341 .0945(3) -.0752(5) .4917(7) .038(4) Uani ? ? 1.00000 ? ? C342 .1055(4) -.0732(7) .6126(10) .050(6) Uani ? ? .795(12) ? ? C343 .0742(4) -.1845(8) .4647(11) .061(7) Uani ? ? .795(12) ? ? C344 .0534(3) .0119(10) .4672(10) .058(7) Uani ? ? .795(12) ? ? C342' .0790(17) -.013(4) .571(4) .069(14) Uiso ? ? .205(12) ? ? C343' .1001(19) -.195(4) .545(5) .077(15) Uiso ? ? .205(12) ? ? C344' .0520(17) -.100(4) .403(4) .069(14) Uiso ? ? .205(12) ? ? C35 .1651(3) -.1155(5) .3590(7) .031(4) Uani ? ? 1.00000 ? ? C36 .2096(3) -.0917(5) .3047(6) .032(4) Uani ? ? 1.00000 ? ? C3 .2308(3) -.1688(5) .2245(6) .030(3) Uani ? ? 1.00000 ? ? O41 .27717(15) .2405(3) .2039(5) .028(2) Uani ? ? 1.00000 ? ? C41 .2327(2) .2868(5) .2341(6) .028(3) Uani ? ? 1.00000 ? ? C42 .2100(2) .3586(4) .1627(6) .028(3) Uani ? ? 1.00000 ? ? C43 .1662(2) .4115(5) .1935(6) .033(4) Uani ? ? 1.00000 ? ? C44 .1427(2) .3950(5) .2919(6) .033(4) Uani ? ? 1.00000 ? ? C441 .0947(3) .4521(6) .3217(8) .053(5) Uani ? ? 1.00000 ? ? C442 .1040(4) .5725(7) .3205(10) .050(6) Uani ? ? .755(12) ? ? C443 .0704(6) .4157(12) .4230(15) .085(11) Uani ? ? .755(12) ? ? C444 .0526(4) .4305(9) .2285(12) .062(7) Uani ? ? .755(12) ? ? C442' .0813(12) .542(3) .259(3) .051(9) Uiso ? ? .245(12) ? ? C443' .1141(10) .518(2) .445(2) .037(8) Uiso ? ? .245(12) ? ? C444' .0584(14) .372(3) .361(3) .054(10) Uiso ? ? .245(12) ? ? C45 .1665(2) .3221(5) .3612(6) .032(4) Uani ? ? 1.00000 ? ? C46 .2110(2) .2686(5) .3331(6) .031(4) Uani ? ? 1.00000 ? ? C4 .2327(2) .1902(5) .4110(6) .032(3) Uani ? ? 1.00000 ? ? N01 .0337(3) .1376(10) .1629(12) .139(9) Uani ? ? 1.00000 ? ? C011 .0748(3) .1216(7) .1540(9) .063(5) Uani ? ? 1.00000 ? ? C012 .1274(2) .1013(7) .1437(9) .054(4) Uani ? ? 1.00000 ? ? N02 -.1342(10) .402(2) .132(3) .070(18) Uani ? ? .243(9) ? ? C021 -.0898(10) .403(2) .126(3) .038(15) Uani ? ? .243(9) ? ? C022 -.0355(12) .389(3) .135(4) .07(2) Uani ? ? .243(9) ? ? H11 .27834 .20841 .05704 .05100 Uiso ? ? 1.00000 ? ? H13 .14676 .11026 -.21378 .04200 Uiso ? ? 1.00000 ? ? H142a .07097 .41063 -.31465 .16400 Uiso ? ? .50000 ? ? H142b .12678 .37407 -.32841 .16400 Uiso ? ? .50000 ? ? H142c .11191 .44631 -.23364 .16400 Uiso ? ? .50000 ? ? H143a .02047 .36319 -.14479 .11800 Uiso ? ? .50000 ? ? H143b .06833 .40535 -.08688 .11800 Uiso ? ? .50000 ? ? H143c .04587 .29582 -.05644 .11800 Uiso ? ? .50000 ? ? H144a .03088 .22847 -.28114 .25800 Uiso ? ? .50000 ? ? H144b .05123 .15338 -.19332 .25800 Uiso ? ? .50000 ? ? H144c .08025 .16428 -.30000 .25800 Uiso ? ? .50000 ? ? H142'a .07269 .30021 -.36784 .04700 Uiso ? ? .50000 ? ? H142'b .11351 .21396 -.34756 .04700 Uiso ? ? .50000 ? ? H142'c .12812 .33300 -.34269 .04700 Uiso ? ? .50000 ? ? H143'a .03884 .39975 -.21076 .05700 Uiso ? ? .50000 ? ? H143'b .09353 .43969 -.18938 .05700 Uiso ? ? .50000 ? ? H143'c .06299 .38516 -.09931 .05700 Uiso ? ? .50000 ? ? H144'a .01888 .20739 -.22476 .07400 Uiso ? ? .50000 ? ? H144'b .04370 .17991 -.11644 .07400 Uiso ? ? .50000 ? ? H144'c .06338 .12708 -.21983 .07400 Uiso ? ? .50000 ? ? H15 .14923 .39257 -.06522 .03900 Uiso ? ? 1.00000 ? ? H1a .22393 .44589 .02917 .03500 Uiso ? ? 1.00000 ? ? H1b .26705 .36593 .05389 .03500 Uiso ? ? 1.00000 ? ? H21 .27778 .02418 .03051 .05400 Uiso ? ? 1.00000 ? ? H23 .14872 -.25077 .13434 .03700 Uiso ? ? 1.00000 ? ? H242a .07010 -.40046 -.05655 .12300 Uiso ? ? .736(12) ? ? H242b .11189 -.38472 .02880 .12300 Uiso ? ? .736(12) ? ? H242c .12559 -.37799 -.09089 .12300 Uiso ? ? .736(12) ? ? H243a .03494 -.24259 -.15144 .12500 Uiso ? ? .736(12) ? ? H243b .08787 -.21199 -.19566 .12500 Uiso ? ? .736(12) ? ? H243c .05702 -.13073 -.12943 .12500 Uiso ? ? .736(12) ? ? H244a .02070 -.26535 .04013 .09700 Uiso ? ? .736(12) ? ? H244b .04483 -.15610 .06570 .09700 Uiso ? ? .736(12) ? ? H244c .06581 -.25798 .11897 .09700 Uiso ? ? .736(12) ? ? H242'a .06520 -.34703 -.17086 .07200 Uiso ? ? .264(12) ? ? H242'b .12266 -.36129 -.14858 .07200 Uiso ? ? .264(12) ? ? H242'c .10360 -.26248 -.21015 .07200 Uiso ? ? .264(12) ? ? H243'a .01517 -.19471 -.07442 .09900 Uiso ? ? .264(12) ? ? H243'b .05523 -.11364 -.11372 .09900 Uiso ? ? .264(12) ? ? H243'c .04111 -.11872 .00584 .09900 Uiso ? ? .264(12) ? ? H244'a .03854 -.34117 .00336 .08600 Uiso ? ? .264(12) ? ? H244'b .06048 -.27415 .09595 .08600 Uiso ? ? .264(12) ? ? H244'c .09196 -.36655 .04835 .08600 Uiso ? ? .264(12) ? ? H25 .14600 -.09980 -.14668 .04100 Uiso ? ? 1.00000 ? ? H2a .26412 .02076 -.12902 .04000 Uiso ? ? 1.00000 ? ? H2b .21985 -.00363 -.20649 .04000 Uiso ? ? 1.00000 ? ? H31 .28210 -.00208 .21035 .05000 Uiso ? ? 1.00000 ? ? H33 .15130 .10069 .49519 .03900 Uiso ? ? 1.00000 ? ? H342a .07531 -.08850 .64915 .08000 Uiso ? ? .795(12) ? ? H342b .11582 -.00125 .63058 .08000 Uiso ? ? .795(12) ? ? H342c .13140 -.11982 .62907 .08000 Uiso ? ? .795(12) ? ? H343a .04329 -.19465 .50067 .10000 Uiso ? ? .795(12) ? ? H343b .09746 -.23588 .47607 .10000 Uiso ? ? .795(12) ? ? H343c .06524 -.18433 .38678 .10000 Uiso ? ? .795(12) ? ? H344a .02314 -.00461 .50338 .09500 Uiso ? ? .795(12) ? ? H344b .04661 .01573 .39219 .09500 Uiso ? ? .795(12) ? ? H344c .06564 .07936 .48985 .09500 Uiso ? ? .795(12) ? ? H342'a .04577 -.03672 .59554 .07000 Uiso ? ? .205(12) ? ? H342'b .06846 .05954 .53528 .07000 Uiso ? ? .205(12) ? ? H342'c .10045 .00119 .62060 .07000 Uiso ? ? .205(12) ? ? H343'a .06900 -.20050 .56989 .09500 Uiso ? ? .205(12) ? ? H343'b .12723 -.18592 .57991 .09500 Uiso ? ? .205(12) ? ? H343'c .10422 -.23230 .47643 .09500 Uiso ? ? .205(12) ? ? H344'a .01900 -.11531 .42847 .08400 Uiso ? ? .205(12) ? ? H344'b .06059 -.15362 .35018 .08400 Uiso ? ? .205(12) ? ? H344'c .04557 -.03476 .35379 .08400 Uiso ? ? .205(12) ? ? H35 .14905 -.18225 .34509 .04000 Uiso ? ? 1.00000 ? ? H3a .26736 -.15850 .21954 .04100 Uiso ? ? 1.00000 ? ? H3b .22508 -.23939 .24744 .04100 Uiso ? ? 1.00000 ? ? H41 .28036 .18181 .24059 .04200 Uiso ? ? 1.00000 ? ? H43 .15098 .46143 .14496 .04000 Uiso ? ? 1.00000 ? ? H442a .07406 .60936 .33615 .08100 Uiso ? ? .755(12) ? ? H442b .11426 .59224 .24778 .08100 Uiso ? ? .755(12) ? ? H442c .13037 .59014 .36632 .08100 Uiso ? ? .755(12) ? ? H443a .03892 .45378 .43027 .13100 Uiso ? ? .755(12) ? ? H443b .09096 .42066 .47726 .13100 Uiso ? ? .755(12) ? ? H443c .05997 .34079 .40964 .13100 Uiso ? ? .755(12) ? ? H444a .02122 .46575 .24574 .10100 Uiso ? ? .755(12) ? ? H444b .04569 .35643 .22206 .10100 Uiso ? ? .755(12) ? ? H444c .06421 .45665 .16207 .10100 Uiso ? ? .755(12) ? ? H442'a .05024 .57177 .27389 .05300 Uiso ? ? .245(12) ? ? H442'b .07653 .51404 .18002 .05300 Uiso ? ? .245(12) ? ? H442'c .10730 .59131 .25103 .05300 Uiso ? ? .245(12) ? ? H443'a .08474 .55591 .47153 .03800 Uiso ? ? .245(12) ? ? H443'b .14075 .56334 .43039 .03800 Uiso ? ? .245(12) ? ? H443'c .12300 .46366 .49483 .03800 Uiso ? ? .245(12) ? ? H444'a .02650 .40502 .37349 .07200 Uiso ? ? .245(12) ? ? H444'b .07034 .33329 .41339 .07200 Uiso ? ? .245(12) ? ? H444'c .05143 .32382 .29705 .07200 Uiso ? ? .245(12) ? ? H45 .15191 .31004 .42876 .04100 Uiso ? ? 1.00000 ? ? H4a .26883 .18688 .40018 .04200 Uiso ? ? 1.00000 ? ? H4b .22595 .21382 .48017 .04200 Uiso ? ? 1.00000 ? ? H012a .14296 .07794 .20655 .07900 Uiso ? ? 1.00000 ? ? H012b .14563 .16216 .11689 .07900 Uiso ? ? 1.00000 ? ? H012c .13330 .04693 .08929 .07900 Uiso ? ? 1.00000 ? ? H022a -.01809 .41713 .07605 .11100 Uiso ? ? .243(9) ? ? H022b -.02669 .31619 .14414 .11100 Uiso ? ? .243(9) ? ? H022c -.02360 .42610 .19840 .11100 Uiso ? ? .243(9) ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .037(2) .031(2) .035(3) .001(2) -.002(2) -.008(2) C11 .024(3) .024(3) .026(3) -.004(3) .002(3) .008(3) C12 .042(4) .024(3) .026(3) -.002(3) .009(3) .004(3) C13 .033(3) .043(4) .027(4) -.008(3) -.005(3) -.001(3) C14 .050(4) .024(3) .023(3) .002(3) -.004(3) .005(3) C141 .049(5) .065(5) .040(4) .002(4) -.017(4) -.002(4) C142 .063(10) .061(11) .066(12) .017(9) -.013(9) .030(9) C143 .031(10) .102(18) .085(16) -.000(10) .015(9) .025(13) C144 .040(12) .058(13) .18(3) .016(10) -.030(16) -.034(18) C142' .076(12) .090(14) .049(10) .002(11) -.014(10) .036(11) C143' .049(13) .070(15) .15(3) .041(11) -.056(15) -.071(17) C144' .050(12) .084(15) .059(13) -.022(10) -.002(10) -.002(11) C15 .037(4) .024(3) .031(4) .001(3) .004(3) -.001(3) C16 .029(3) .018(3) .023(3) -.002(2) .003(3) -.007(3) C1 .029(3) .027(3) .033(4) -.004(3) -.004(3) .008(3) O21 .039(3) .031(2) .044(3) -.003(2) -.001(2) .004(2) C21 .036(3) .029(3) .022(3) .003(3) -.002(3) -.013(3) C22 .038(4) .024(3) .028(3) .003(3) -.004(3) .004(3) C23 .040(4) .021(3) .027(4) .002(3) .007(3) -.003(3) C24 .038(4) .028(3) .031(4) -.002(3) .001(3) .003(3) C241 .053(4) .017(3) .033(4) -.005(3) -.003(3) .003(3) C242 .078(8) .048(7) .067(9) -.018(6) -.003(7) -.008(6) C243 .049(7) .094(10) .054(8) -.040(7) -.029(6) .027(7) C244 .054(7) .063(8) .049(7) -.005(6) .004(6) -.012(6) C25 .045(4) .027(3) .024(4) .006(3) -.001(3) -.004(3) C26 .033(3) .019(3) .029(4) .001(3) .003(3) .002(3) C2 .048(4) .027(3) .017(3) -.001(3) .002(3) .002(3) O31 .038(2) .031(2) .029(2) .003(2) .001(2) -.001(2) C31 .033(3) .026(3) .030(4) .002(3) -.005(3) -.007(3) C32 .035(3) .024(3) .027(4) -.000(3) -.006(3) .001(3) C33 .047(4) .016(3) .030(4) .002(3) -.007(3) -.009(3) C34 .030(3) .034(3) .032(4) .004(3) -.004(3) -.001(3) C341 .043(4) .028(3) .044(4) -.001(3) .001(3) -.004(3) C342 .059(6) .038(5) .054(7) -.004(4) .013(5) .005(5) C343 .058(6) .045(6) .081(9) -.015(5) .021(6) -.020(6) C344 .026(4) .091(8) .058(7) .007(5) .009(5) .017(6) C35 .037(4) .027(3) .028(4) -.003(3) -.006(3) .002(3) C36 .043(4) .027(3) .024(3) .006(3) -.005(3) .007(3) C3 .048(4) .020(3) .021(3) .004(3) -.009(3) -.002(3) O41 .038(2) .025(2) .022(2) .0006(18) -.002(2) .0018(19) C41 .026(3) .021(3) .035(4) -.005(3) -.005(3) .014(3) C42 .035(3) .024(3) .024(3) -.008(3) -.001(3) -.007(3) C43 .040(4) .023(3) .036(4) -.000(3) .004(3) .009(3) C44 .039(4) .027(3) .033(4) -.003(3) .008(3) -.002(3) C441 .044(4) .046(4) .070(6) .012(4) .019(4) .012(4) C442 .061(7) .022(5) .067(8) .010(5) .011(6) -.002(5) C443 .078(10) .081(10) .097(12) .040(8) .054(10) .043(10) C444 .030(5) .052(7) .105(10) .005(5) -.005(6) .010(7) C45 .041(4) .025(3) .029(4) -.004(3) .005(3) .005(3) C46 .043(4) .025(3) .024(4) -.006(3) -.001(3) -.000(3) C4 .038(3) .026(3) .031(4) -.006(3) -.003(3) -.005(3) N01 .064(5) .191(12) .162(11) .016(6) -.013(7) -.073(10) C011 .051(4) .070(6) .068(6) .001(4) -.010(5) -.027(5) C012 .055(4) .048(4) .059(5) .003(4) .003(5) -.000(4) N02 .059(16) .058(17) .09(2) .013(16) .03(2) .001(16) C021 .041(14) .020(13) .05(2) -.012(13) -.004(15) .005(12) C022 .08(2) .07(2) .07(2) -.03(2) .04(2) -.005(18) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.375(7) ? O11 H11 . . .876 ? C11 C12 . . 1.401(9) ? C11 C16 . . 1.393(8) ? C12 C13 . . 1.386(9) ? C12 C2 . . 1.512(9) ? C13 C14 . . 1.387(9) ? C13 H13 . . .967 ? C14 C141 . . 1.534(11) ? C14 C15 . . 1.399(10) ? C141 C142 . . 1.60(2) ? C141 C143 . . 1.70(2) ? C141 C144 . . 1.35(3) ? C141 C142' . . 1.62(2) ? C141 C143' . . 1.38(3) ? C141 C144' . . 1.59(3) ? C142 H142a . . .987 ? C142 H142b . . .982 ? C142 H142c . . .931 ? C143 H143a . . .97 ? C143 H143b . . 1.11 ? C143 H143c . . .79 ? C144 H144a . . .93 ? C144 H144b . . 1.15 ? C144 H144c . . .90 ? C142' H142'a . . .965 ? C142' H142'b . . .90 ? C142' H142'c . . .97 ? C143' H143'a . . .99 ? C143' H143'b . . 1.17 ? C143' H143'c . . .80 ? C144' H144'a . . .93 ? C144' H144'b . . .99 ? C144' H144'c . . .94 ? C15 C16 . . 1.391(9) ? C15 H15 . . .952 ? C16 C1 . . 1.507(9) ? C1 C42 . . 1.503(11) ? C1 H1a . . .962 ? C1 H1b . . .948 ? O21 C21 . . 1.394(8) ? O21 H21 . . .883 ? C21 C22 . . 1.390(10) ? C21 C26 . . 1.383(11) ? C22 C23 . . 1.381(9) ? C22 C3 . . 1.533(11) ? C23 C24 . . 1.386(11) ? C23 H23 . . .942 ? C24 C241 . . 1.538(9) ? C24 C25 . . 1.392(10) ? C241 C242 . . 1.521(13) ? C241 C243 . . 1.480(15) ? C241 C244 . . 1.555(14) ? C241 C242' . . 1.66(3) ? C241 C243' . . 1.51(4) ? C241 C244' . . 1.32(4) ? C242 C242' . . 1.56(4) ? C242 C244' . . 1.40(4) ? C242 H242a . . .976 ? C242 H242b . . .965 ? C242 H242c . . .913 ? C243 H243a . . .943 ? C243 H243b . . .936 ? C243 H243c . . 1.006 ? C244 H244a . . .935 ? C244 H244b . . .939 ? C244 H244c . . .970 ? C242' H242'a . . .99 ? C242' H242'b . . .97 ? C242' H242'c . . .95 ? C243' H243'a . . .92 ? C243' H243'b . . .95 ? C243' H243'c . . 1.07 ? C244' H244'a . . .99 ? C244' H244'b . . .96 ? C244' H244'c . . .93 ? C25 C26 . . 1.390(9) ? C25 H25 . . .967 ? C26 C2 . . 1.528(10) ? C2 H2a . . .951 ? C2 H2b . . .972 ? O31 C31 . . 1.391(8) ? O31 H31 . . .937 ? C31 C32 . . 1.405(10) ? C31 C36 . . 1.403(9) ? C32 C33 . . 1.381(9) ? C32 C4 . . 1.530(9) ? C33 C34 . . 1.419(8) ? C33 H33 . . .943 ? C34 C341 . . 1.508(10) ? C34 C35 . . 1.392(10) ? C341 C342 . . 1.548(15) ? C341 C343 . . 1.518(12) ? C341 C344 . . 1.573(12) ? C341 C342' . . 1.33(5) ? C341 C343' . . 1.66(5) ? C341 C344' . . 1.61(5) ? C342 H342a . . .938 ? C342 H342b . . .974 ? C342 H342c . . .925 ? C343 H343a . . .942 ? C343 H343b . . .903 ? C343 H343c . . 1.008 ? C344 H344a . . .943 ? C344 H344b . . .963 ? C344 H344c . . .954 ? C342' H342'a . . .98 ? C342' H342'b . . 1.05 ? C342' H342'c . . .86 ? C343' H343'a . . .88 ? C343' H343'b . . .85 ? C343' H343'c . . .99 ? C344' H344'a . . .95 ? C344' H344'b . . .98 ? C344' H344'c . . 1.05 ? C35 C36 . . 1.392(10) ? C35 H35 . . .958 ? C36 C3 . . 1.509(10) ? C3 H3a . . .975 ? C3 H3b . . .948 ? O41 C41 . . 1.363(7) ? O41 H41 . . .876 ? C41 C42 . . 1.409(10) ? C41 C46 . . 1.390(11) ? C42 C43 . . 1.389(9) ? C43 C44 . . 1.399(11) ? C43 H43 . . .965 ? C44 C441 . . 1.503(10) ? C44 C45 . . 1.414(10) ? C441 C442 . . 1.539(12) ? C441 C443 . . 1.50(2) ? C441 C444 . . 1.638(15) ? C441 C442' . . 1.43(4) ? C441 C443' . . 1.83(3) ? C441 C444' . . 1.48(4) ? C442 H442a . . .937 ? C442 H442b . . .986 ? C442 H442c . . .930 ? C443 H443a . . .963 ? C443 H443b . . .874 ? C443 H443c . . .998 ? C444 H444a . . .963 ? C444 H444b . . .955 ? C444 H444c . . .950 ? C442' H442'a . . .92 ? C442' H442'b . . 1.07 ? C442' H442'c . . .93 ? C443' H443'a . . .97 ? C443' H443'b . . .93 ? C443' H443'c . . .95 ? C444' H444'a . . .95 ? C444' H444'b . . .88 ? C444' H444'c . . 1.02 ? C45 C46 . . 1.399(9) ? C45 H45 . . .946 ? C46 C4 . . 1.506(10) ? C4 H4a . . .962 ? C4 H4b . . .937 ? N01 C011 . . 1.108(12) ? C011 C012 . . 1.416(10) ? C012 H012a . . .939 ? C012 H012b . . .966 ? C012 H012c . . .981 ? N02 C021 . . 1.17(4) ? C021 C022 . . 1.45(4) ? C022 H022a . . .94 ? C022 H022b . . .95 ? C022 H022c . . .97 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H11 . . . 104.9 ? O11 C11 C12 . . . 117.2(5) ? O11 C11 C16 . . . 121.8(6) ? C12 C11 C16 . . . 120.8(6) ? C11 C12 C13 . . . 118.0(6) ? C11 C12 C2 . . . 121.9(6) ? C13 C12 C2 . . . 120.0(6) ? C12 C13 C14 . . . 123.9(6) ? C12 C13 H13 . . . 117.9 ? C14 C13 H13 . . . 118.2 ? C13 C14 C141 . . . 121.4(6) ? C13 C14 C15 . . . 115.7(6) ? C141 C14 C15 . . . 122.9(6) ? C14 C141 C142 . . . 106.9(8) ? C14 C141 C143 . . . 106.5(10) ? C14 C141 C144 . . . 119.8(11) ? C14 C141 C142' . . . 105.0(8) ? C14 C141 C143' . . . 113.8(13) ? C14 C141 C144' . . . 109.5(10) ? C142 C141 C143 . . . 104.0(12) ? C142 C141 C144 . . . 112.0(15) ? C143 C141 C144 . . . 106.4(14) ? C142' C141 C143' . . . 120.8(16) ? C142' C141 C144' . . . 100.7(12) ? C143' C141 C144' . . . 106.0(13) ? C141 C142 H142a . . . 111.1 ? C141 C142 H142b . . . 111.7 ? C141 C142 H142c . . . 113.3 ? H142a C142 H142b . . . 104.0 ? H142a C142 H142c . . . 108.0 ? H142b C142 H142c . . . 108.3 ? C141 C143 H143a . . . 107 ? C141 C143 H143b . . . 99.3 ? C141 C143 H143c . . . 117 ? H143a C143 H143b . . . 96 ? H143a C143 H143c . . . 124 ? H143b C143 H143c . . . 109 ? C141 C144 H144a . . . 117 ? C141 C144 H144b . . . 102 ? C141 C144 H144c . . . 121 ? H144a C144 H144b . . . 95.6 ? H144a C144 H144c . . . 116 ? H144b C144 H144c . . . 98 ? C141 C142' H142'a . . . 107.4 ? C141 C142' H142'b . . . 111.3 ? C141 C142' H142'c . . . 106.8 ? H142'a C142' H142'b . . . 112 ? H142'a C142' H142'c . . . 107 ? H142'b C142' H142'c . . . 112.1 ? C141 C143' H143'a . . . 111 ? C141 C143' H143'b . . . 99.9 ? C141 C143' H143'c . . . 124 ? H143'a C143' H143'b . . . 91 ? H143'a C143' H143'c . . . 119 ? H143'b C143' H143'c . . . 102 ? C141 C144' H144'a . . . 111 ? C141 C144' H144'b . . . 106.7 ? C141 C144' H144'c . . . 111.3 ? H144'a C144' H144'b . . . 108 ? H144'a C144' H144'c . . . 112 ? H144'b C144' H144'c . . . 107 ? C14 C15 C16 . . . 123.3(6) ? C14 C15 H15 . . . 117.8 ? C16 C15 H15 . . . 118.9 ? C11 C16 C15 . . . 118.2(6) ? C11 C16 C1 . . . 122.1(6) ? C15 C16 C1 . . . 119.5(5) ? C16 C1 C42 . . . 111.8(5) ? C16 C1 H1a . . . 107.7 ? C16 C1 H1b . . . 108.4 ? C42 C1 H1a . . . 110.0 ? C42 C1 H1b . . . 110.3 ? H1a C1 H1b . . . 108.6 ? C21 O21 H21 . . . 106.9 ? O21 C21 C22 . . . 117.4(7) ? O21 C21 C26 . . . 121.4(6) ? C22 C21 C26 . . . 121.2(6) ? C21 C22 C23 . . . 118.4(7) ? C21 C22 C3 . . . 121.3(6) ? C23 C22 C3 . . . 120.0(6) ? C22 C23 C24 . . . 123.2(6) ? C22 C23 H23 . . . 118.8 ? C24 C23 H23 . . . 118.0 ? C23 C24 C241 . . . 121.1(6) ? C23 C24 C25 . . . 116.0(6) ? C241 C24 C25 . . . 122.9(7) ? C24 C241 C242 . . . 107.5(7) ? C24 C241 C243 . . . 113.1(7) ? C24 C241 C244 . . . 109.0(7) ? C24 C241 C242' . . . 109.3(12) ? C24 C241 C243' . . . 111.1(17) ? C24 C241 C244' . . . 118.9(18) ? C242 C241 C243 . . . 111.3(9) ? C242 C241 C244 . . . 106.8(8) ? C243 C241 C244 . . . 108.9(8) ? C242' C241 C243' . . . 102(2) ? C242' C241 C244' . . . 108(2) ? C243' C241 C244' . . . 106(2) ? C241 C242 H242a . . . 108.0 ? C241 C242 H242b . . . 108.3 ? C241 C242 H242c . . . 112.4 ? H242a C242 H242b . . . 106.1 ? H242a C242 H242c . . . 110.3 ? H242b C242 H242c . . . 111.4 ? C241 C243 H243a . . . 112.1 ? C241 C243 H243b . . . 113.2 ? C241 C243 H243c . . . 108.3 ? H243a C243 H243b . . . 111.4 ? H243a C243 H243c . . . 105.5 ? H243b C243 H243c . . . 106.0 ? C241 C244 H244a . . . 109.9 ? C241 C244 H244b . . . 109.8 ? C241 C244 H244c . . . 107.5 ? H244a C244 H244b . . . 111.8 ? H244a C244 H244c . . . 109.1 ? H244b C244 H244c . . . 108.7 ? C241 C242' H242'a . . . 111 ? C241 C242' H242'b . . . 112 ? C241 C242' H242'c . . . 114 ? H242'a C242' H242'b . . . 105 ? H242'a C242' H242'c . . . 106 ? H242'b C242' H242'c . . . 108 ? C241 C243' H243'a . . . 118 ? C241 C243' H243'b . . . 116 ? C241 C243' H243'c . . . 108 ? H243'a C243' H243'b . . . 112 ? H243'a C243' H243'c . . . 102 ? H243'b C243' H243'c . . . 100 ? C241 C244' H244'a . . . 109 ? C241 C244' H244'b . . . 110 ? C241 C244' H244'c . . . 113 ? H244'a C244' H244'b . . . 106 ? H244'a C244' H244'c . . . 108 ? H244'b C244' H244'c . . . 111 ? C24 C25 C26 . . . 123.3(7) ? C24 C25 H25 . . . 119.1 ? C26 C25 H25 . . . 117.7 ? C21 C26 C25 . . . 117.9(6) ? C21 C26 C2 . . . 122.5(6) ? C25 C26 C2 . . . 119.5(7) ? C12 C2 C26 . . . 111.8(6) ? C12 C2 H2a . . . 109.1 ? C12 C2 H2b . . . 109.1 ? C26 C2 H2a . . . 109.8 ? C26 C2 H2b . . . 109.4 ? H2a C2 H2b . . . 107.6 ? C31 O31 H31 . . . 111.9 ? O31 C31 C32 . . . 118.1(5) ? O31 C31 C36 . . . 121.1(6) ? C32 C31 C36 . . . 120.8(6) ? C31 C32 C33 . . . 119.3(6) ? C31 C32 C4 . . . 121.2(6) ? C33 C32 C4 . . . 119.4(6) ? C32 C33 C34 . . . 122.0(6) ? C32 C33 H33 . . . 119.5 ? C34 C33 H33 . . . 118.5 ? C33 C34 C341 . . . 120.5(6) ? C33 C34 C35 . . . 116.5(6) ? C341 C34 C35 . . . 123.1(6) ? C34 C341 C342 . . . 109.7(6) ? C34 C341 C343 . . . 113.2(7) ? C34 C341 C344 . . . 108.0(6) ? C34 C341 C342' . . . 119(2) ? C34 C341 C343' . . . 110.1(18) ? C34 C341 C344' . . . 106.0(18) ? C342 C341 C343 . . . 107.5(8) ? C342 C341 C344 . . . 108.0(7) ? C343 C341 C344 . . . 110.3(7) ? C342' C341 C343' . . . 106(3) ? C342' C341 C344' . . . 114(3) ? C343' C341 C344' . . . 99(2) ? C341 C342 H342a . . . 108.7 ? C341 C342 H342b . . . 107.2 ? C341 C342 H342c . . . 110.3 ? H342a C342 H342b . . . 108.4 ? H342a C342 H342c . . . 112.7 ? H342b C342 H342c . . . 109.4 ? C341 C343 H343a . . . 108.7 ? C341 C343 H343b . . . 112.1 ? C341 C343 H343c . . . 107.4 ? H343a C343 H343b . . . 114.4 ? H343a C343 H343c . . . 105.3 ? H343b C343 H343c . . . 108.4 ? C341 C344 H344a . . . 109.6 ? C341 C344 H344b . . . 110.9 ? C341 C344 H344c . . . 109.4 ? H344a C344 H344b . . . 109.0 ? H344a C344 H344c . . . 109.8 ? H344b C344 H344c . . . 108.1 ? C341 C342' H342'a . . . 109 ? C341 C342' H342'b . . . 106 ? C341 C342' H342'c . . . 117 ? H342'a C342' H342'b . . . 100 ? H342'a C342' H342'c . . . 115 ? H342'b C342' H342'c . . . 108 ? C341 C343' H343'a . . . 97 ? C341 C343' H343'b . . . 99 ? C341 C343' H343'c . . . 95 ? H343'a C343' H343'b . . . 128 ? H343'a C343' H343'c . . . 112 ? H343'b C343' H343'c . . . 115 ? C341 C344' H344'a . . . 117 ? C341 C344' H344'b . . . 116 ? C341 C344' H344'c . . . 112 ? H344'a C344' H344'b . . . 107 ? H344'a C344' H344'c . . . 102 ? H344'b C344' H344'c . . . 100 ? C34 C35 C36 . . . 123.6(6) ? C34 C35 H35 . . . 118.2 ? C36 C35 H35 . . . 118.1 ? C31 C36 C35 . . . 117.8(6) ? C31 C36 C3 . . . 122.0(6) ? C35 C36 C3 . . . 120.1(6) ? C22 C3 C36 . . . 112.5(5) ? C22 C3 H3a . . . 108.0 ? C22 C3 H3b . . . 109.8 ? C36 C3 H3a . . . 108.8 ? C36 C3 H3b . . . 110.1 ? H3a C3 H3b . . . 107.5 ? C41 O41 H41 . . . 107.3 ? O41 C41 C42 . . . 117.6(6) ? O41 C41 C46 . . . 122.2(6) ? C42 C41 C46 . . . 120.1(6) ? C1 C42 C41 . . . 120.9(5) ? C1 C42 C43 . . . 120.1(6) ? C41 C42 C43 . . . 119.0(7) ? C42 C43 C44 . . . 122.9(6) ? C42 C43 H43 . . . 118.8 ? C44 C43 H43 . . . 118.3 ? C43 C44 C441 . . . 121.5(7) ? C43 C44 C45 . . . 116.5(6) ? C441 C44 C45 . . . 122.0(7) ? C44 C441 C442 . . . 109.7(7) ? C44 C441 C443 . . . 115.2(8) ? C44 C441 C444 . . . 108.2(7) ? C44 C441 C442' . . . 117.0(15) ? C44 C441 C443' . . . 101.1(10) ? C44 C441 C444' . . . 107.4(15) ? C442 C441 C443 . . . 112.2(9) ? C442 C441 C444 . . . 105.3(8) ? C443 C441 C444 . . . 105.5(9) ? C442' C441 C443' . . . 100.0(17) ? C442' C441 C444' . . . 125(2) ? C443' C441 C444' . . . 102.1(19) ? C441 C442 H442a . . . 110.7 ? C441 C442 H442b . . . 107.6 ? C441 C442 H442c . . . 110.4 ? H442a C442 H442b . . . 107.6 ? H442a C442 H442c . . . 112.4 ? H442b C442 H442c . . . 108.1 ? C441 C443 H443a . . . 107.3 ? C441 C443 H443b . . . 112.1 ? C441 C443 H443c . . . 105.3 ? H443a C443 H443b . . . 115.1 ? H443a C443 H443c . . . 104.5 ? H443b C443 H443c . . . 111.7 ? C441 C444 H444a . . . 110.2 ? C441 C444 H444b . . . 110.6 ? C441 C444 H444c . . . 110.7 ? H444a C444 H444b . . . 107.9 ? H444a C444 H444c . . . 108.3 ? H444b C444 H444c . . . 109.0 ? C441 C442' H442'a . . . 116 ? C441 C442' H442'b . . . 106 ? C441 C442' H442'c . . . 114 ? H442'a C442' H442'b . . . 102 ? H442'a C442' H442'c . . . 114 ? H442'b C442' H442'c . . . 102 ? C441 C443' H443'a . . . 107 ? C441 C443' H443'b . . . 109 ? C441 C443' H443'c . . . 108 ? H443'a C443' H443'b . . . 111 ? H443'a C443' H443'c . . . 109 ? H443'b C443' H443'c . . . 113 ? C441 C444' H444'a . . . 109 ? C441 C444' H444'b . . . 113 ? C441 C444' H444'c . . . 105 ? H444'a C444' H444'b . . . 115 ? H444'a C444' H444'c . . . 104 ? H444'b C444' H444'c . . . 109 ? C44 C45 C46 . . . 122.0(7) ? C44 C45 H45 . . . 118.6 ? C46 C45 H45 . . . 119.4 ? C41 C46 C45 . . . 119.5(6) ? C41 C46 C4 . . . 122.3(6) ? C45 C46 C4 . . . 118.1(7) ? C32 C4 C46 . . . 112.1(6) ? C32 C4 H4a . . . 108.6 ? C32 C4 H4b . . . 109.5 ? C46 C4 H4a . . . 108.2 ? C46 C4 H4b . . . 108.9 ? H4a C4 H4b . . . 109.6 ? N01 C011 C012 . . . 179.4(14) ? C011 C012 H012a . . . 114.0 ? C011 C012 H012b . . . 112.0 ? C011 C012 H012c . . . 110.2 ? H012a C012 H012b . . . 109.0 ? H012a C012 H012c . . . 107.4 ? H012b C012 H012c . . . 103.5 ? N02 C021 C022 . . . 169(4) ? C021 C022 H022a . . . 112 ? C021 C022 H022b . . . 112 ? C021 C022 H022c . . . 109 ? H022a C022 H022b . . . 110 ? H022a C022 H022c . . . 108 ? H022b C022 H022c . . . 107 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1518 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 31 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 14 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 13.148 _diffrn_reflns_av_sigmaI/netI .075 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .089 _refine_ls_wR_factor_all .08 _refine_ls_goodness_of_fit_all 1.133 _refine_ls_shift/su_mean .006 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_moclx _database_code_CSD 215814 _audit_creation_method Xtal3.6 _audit_creation_date 01-09-12 _audit_update_record ? _publ_section_references ; Sheldrick, G M. (1996). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; _chemical_formula_sum 'C55.5 H76 O8' _chemical_formula_moiety ? _chemical_formula_weight 871.21 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 21.163(2) _cell_length_b 21.401(2) _cell_length_c 25.508(2) _cell_angle_alpha 107.1940(10) _cell_angle_beta 108.9120(10) _cell_angle_gamma 90.083(2) _cell_volume 10380.1(16) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.115 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7526 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 29.0 _cell_measurement_temperature 150(2) _exptl_absorpt_coefficient_mu .073 _exptl_crystal_description plate _exptl_crystal_size_max .65 _exptl_crystal_size_mid .45 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .703 _exptl_absorpt_correction_T_max .860 _diffrn_reflns_number 100479 _reflns_number_total 45822 _reflns_Friedel_coverage 0 _reflns_number_gt 21608 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.21 _diffrn_reflns_theta_full 29.2 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .107 _refine_ls_wR_factor_ref .12 _refine_ls_goodness_of_fit_ref 1.85 _refine_ls_number_reflns 21608 _refine_ls_number_parameters 2228 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .149 _refine_diff_density_min -.687 _refine_diff_density_max 1.794 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 444 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 608 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 64 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O111 1.0483(2) .3349(2) .14181(18) .040(2) Uani ? ? 1.00000 ? ? C111 1.0958(3) .3888(3) .1657(2) .034(3) Uani ? ? 1.00000 ? ? C1111 1.0312(4) .3072(4) .0793(3) .063(4) Uani ? ? 1.00000 ? ? C1112 .9792(4) .2498(5) .0576(4) .074(5) Uani ? ? 1.00000 ? ? O1113 .9176(3) .2748(4) .0519(3) .108(4) Uani ? ? 1.00000 ? ? C112 1.0745(3) .4508(3) .1783(3) .039(3) Uani ? ? 1.00000 ? ? C113 1.1233(3) .5050(3) .2042(3) .043(3) Uani ? ? 1.00000 ? ? C114 1.1923(3) .4989(3) .2180(3) .042(3) Uani ? ? 1.00000 ? ? C1141 1.2451(3) .5587(4) .2496(4) .057(4) Uani ? ? 1.00000 ? ? C1142 1.2188(5) .6211(4) .2391(6) .126(7) Uani ? ? 1.00000 ? ? C1143 1.2690(5) .5663(5) .3157(4) .106(6) Uani ? ? 1.00000 ? ? C1144 1.3059(4) .5490(4) .2295(5) .080(5) Uani ? ? 1.00000 ? ? C115 1.2108(3) .4358(3) .2058(3) .039(3) Uani ? ? 1.00000 ? ? C116 1.1642(3) .3799(3) .1802(3) .035(3) Uani ? ? 1.00000 ? ? C11 1.1864(3) .3113(3) .1735(3) .035(3) Uani ? ? 1.00000 ? ? O121 .8991(2) .3568(2) .15133(18) .039(2) Uani ? ? 1.00000 ? ? C121 .9368(3) .3935(3) .2087(3) .037(3) Uani ? ? 1.00000 ? ? C1211 .8330(3) .3754(3) .1305(3) .043(3) Uani ? ? 1.00000 ? ? C1212 .8300(4) .4246(5) .1014(4) .085(5) Uani ? ? 1.00000 ? ? O1213 .7616(4) .4394(4) .0800(3) .127(5) Uani ? ? 1.00000 ? ? C122 .9273(3) .3774(3) .2552(3) .035(3) Uani ? ? 1.00000 ? ? C123 .9632(3) .4154(3) .3110(3) .041(3) Uani ? ? 1.00000 ? ? C124 1.0081(3) .4693(3) .3230(3) .041(3) Uani ? ? 1.00000 ? ? C1241 1.0475(4) .5120(4) .3857(3) .055(4) Uani ? ? 1.00000 ? ? C1242 1.0204(7) .5793(5) .3954(5) .124(7) Uani ? ? 1.00000 ? ? C1243 1.0375(6) .4843(6) .4305(4) .120(7) Uani ? ? 1.00000 ? ? C1244 1.1210(5) .5222(6) .3950(5) .120(7) Uani ? ? 1.00000 ? ? C125 1.0174(3) .4820(3) .2755(3) .041(3) Uani ? ? 1.00000 ? ? C126 .9834(3) .4450(3) .2185(3) .037(3) Uani ? ? 1.00000 ? ? C12 1.0013(3) .4577(3) .1692(3) .043(3) Uani ? ? 1.00000 ? ? O131 .9564(2) .2245(2) .18490(17) .040(2) Uani ? ? 1.00000 ? ? C131 .9650(3) .2280(3) .2419(3) .032(3) Uani ? ? 1.00000 ? ? C1311 .8968(4) .1838(4) .1425(3) .058(4) Uani ? ? 1.00000 ? ? C1312 .9038(5) .1121(4) .1298(4) .079(5) Uani ? ? 1.00000 ? ? O1313 .9467(4) .0889(3) .0993(3) .109(4) Uani ? ? 1.00000 ? ? C132 1.0139(3) .1954(3) .2703(2) .028(3) Uani ? ? 1.00000 ? ? C133 1.0205(3) .1990(3) .3273(3) .033(3) Uani ? ? 1.00000 ? ? C134 .9808(3) .2354(3) .3572(3) .035(3) Uani ? ? 1.00000 ? ? C1341 .9905(4) .2372(3) .4200(3) .046(3) Uani ? ? 1.00000 ? ? C1342 .9771(5) .1677(4) .4216(4) .067(5) Uani ? ? 1.00000 ? ? C1343 .9452(5) .2816(4) .4462(3) .068(5) Uani ? ? 1.00000 ? ? C1344 1.0636(5) .2652(5) .4595(3) .081(5) Uani ? ? 1.00000 ? ? C135 .9349(3) .2704(3) .3283(3) .037(3) Uani ? ? 1.00000 ? ? C136 .9262(3) .2687(3) .2713(3) .034(3) Uani ? ? 1.00000 ? ? C13 .8832(3) .3155(3) .2448(3) .037(3) Uani ? ? 1.00000 ? ? O141 1.0949(2) .1975(2) .15035(16) .0348(19) Uani ? ? 1.00000 ? ? C141 1.1315(3) .2322(3) .2081(2) .029(3) Uani ? ? 1.00000 ? ? C1411 1.1270(4) .1428(3) .1269(3) .049(3) Uani ? ? 1.00000 ? ? C1412 1.0968(6) .1286(5) .0540(7) .172(8) Uani ? ? 1.00000 ? ? O1413 1.0445(6) .0939(4) .0434(4) .159(6) Uani ? ? 1.00000 ? ? C142 1.1780(3) .2858(3) .2202(2) .030(3) Uani ? ? 1.00000 ? ? C143 1.2159(3) .3181(3) .2778(3) .031(3) Uani ? ? 1.00000 ? ? C144 1.2094(3) .3003(3) .3240(3) .031(3) Uani ? ? 1.00000 ? ? C1441 1.2554(3) .3344(3) .3873(3) .038(3) Uani ? ? 1.00000 ? ? C1442 1.3095(5) .2901(4) .4040(4) .082(5) Uani ? ? 1.00000 ? ? C1443 1.2876(4) .4017(4) .3957(3) .060(4) Uani ? ? 1.00000 ? ? C1444 1.2144(5) .3441(5) .4286(3) .080(5) Uani ? ? 1.00000 ? ? C145 1.1611(3) .2489(3) .3106(2) .031(3) Uani ? ? 1.00000 ? ? C146 1.1207(3) .2147(3) .2533(2) .026(2) Uani ? ? 1.00000 ? ? C14 1.0639(3) .1636(3) .2426(3) .031(3) Uani ? ? 1.00000 ? ? O211 .5527(2) .2641(2) .14173(17) .035(2) Uani ? ? 1.00000 ? ? C211 .6004(3) .2279(3) .1676(3) .033(3) Uani ? ? 1.00000 ? ? C2111 .5382(4) .2483(4) .0802(3) .051(4) Uani ? ? 1.00000 ? ? C2112 .4833(4) .2874(4) .0566(3) .062(4) Uani ? ? 1.00000 ? ? O2113 .4211(3) .2586(3) .0508(2) .080(3) Uani ? ? 1.00000 ? ? C212 .6686(3) .2472(3) .1844(3) .032(3) Uani ? ? 1.00000 ? ? C213 .7137(3) .2099(3) .2107(3) .040(3) Uani ? ? 1.00000 ? ? C214 .6936(3) .1547(3) .2221(3) .045(3) Uani ? ? 1.00000 ? ? C2141 .7458(4) .1166(4) .2542(4) .063(4) Uani ? ? 1.00000 ? ? C2142 .8065(5) .1100(5) .2343(5) .094(6) Uani ? ? 1.00000 ? ? C2144 .7704(6) .1559(7) .3198(5) .122(8) Uani ? ? 1.00000 ? ? C2143 .7174(5) .0490(6) .2464(8) .178(10) Uani ? ? 1.00000 ? ? C215 .6255(3) .1378(3) .2059(3) .043(3) Uani ? ? 1.00000 ? ? C216 .5777(3) .1737(3) .1790(3) .037(3) Uani ? ? 1.00000 ? ? C21 .5032(3) .1601(3) .1677(3) .039(3) Uani ? ? 1.00000 ? ? O221 .6000(2) .4054(2) .15030(17) .0332(19) Uani ? ? 1.00000 ? ? C221 .6351(3) .4133(3) .2087(2) .026(2) Uani ? ? 1.00000 ? ? C2211 .6319(4) .4444(4) .1267(3) .049(3) Uani ? ? 1.00000 ? ? C2212 .6033(4) .4181(5) .0599(4) .085(5) Uani ? ? 1.00000 ? ? O2213 .5396(3) .4317(4) .0369(3) .105(4) Uani ? ? 1.00000 ? ? C222 .6223(3) .4638(3) .2520(2) .026(2) Uani ? ? 1.00000 ? ? C223 .6627(3) .4727(3) .3107(2) .028(3) Uani ? ? 1.00000 ? ? C224 .7119(3) .4334(3) .3263(3) .029(3) Uani ? ? 1.00000 ? ? C2241 .7576(3) .4468(3) .3897(3) .040(3) Uani ? ? 1.00000 ? ? C2242 .8148(6) .4979(7) .4025(5) .156(9) Uani ? ? 1.00000 ? ? C2243 .7858(6) .3859(5) .4020(4) .111(6) Uani ? ? 1.00000 ? ? C2244 .7220(6) .4753(6) .4315(4) .126(7) Uani ? ? 1.00000 ? ? C225 .7191(3) .3805(3) .2812(3) .032(3) Uani ? ? 1.00000 ? ? C226 .6820(3) .3704(3) .2230(3) .028(3) Uani ? ? 1.00000 ? ? C22 .6914(3) .3104(3) .1773(3) .033(3) Uani ? ? 1.00000 ? ? O231 .4571(2) .4021(2) .17968(16) .0337(19) Uani ? ? 1.00000 ? ? C231 .4646(3) .4396(3) .2367(2) .028(3) Uani ? ? 1.00000 ? ? C2311 .3989(4) .4134(3) .1370(3) .048(3) Uani ? ? 1.00000 ? ? C2312 .4061(4) .4755(4) .1246(3) .061(4) Uani ? ? 1.00000 ? ? O2313 .4526(4) .4768(3) .0957(3) .095(4) Uani ? ? 1.00000 ? ? C232 .4255(3) .4207(3) .2657(3) .028(3) Uani ? ? 1.00000 ? ? C233 .4316(3) .4600(3) .3215(3) .030(3) Uani ? ? 1.00000 ? ? C234 .4774(3) .5162(3) .3507(2) .028(3) Uani ? ? 1.00000 ? ? C2341 .4857(3) .5604(3) .4125(3) .035(3) Uani ? ? 1.00000 ? ? C2342 .4720(4) .6304(3) .4117(3) .048(3) Uani ? ? 1.00000 ? ? C2343 .4381(4) .5355(3) .4375(3) .045(3) Uani ? ? 1.00000 ? ? C2344 .5573(3) .5616(4) .4529(3) .048(3) Uani ? ? 1.00000 ? ? C235 .5186(3) .5310(3) .3215(2) .028(3) Uani ? ? 1.00000 ? ? C236 .5132(3) .4929(3) .2649(2) .027(3) Uani ? ? 1.00000 ? ? C23 .5650(3) .5059(3) .2384(3) .030(3) Uani ? ? 1.00000 ? ? O241 .3990(2) .2474(2) .14779(18) .0353(19) Uani ? ? 1.00000 ? ? C241 .4363(3) .2515(3) .2055(3) .031(3) Uani ? ? 1.00000 ? ? C2411 .3324(3) .2155(3) .1277(3) .045(3) Uani ? ? 1.00000 ? ? C2412 .3278(4) .1449(4) .0995(4) .069(4) Uani ? ? 1.00000 ? ? O2413 .2587(3) .1166(3) .0806(3) .103(4) Uani ? ? 1.00000 ? ? C242 .4839(3) .2084(3) .2163(3) .033(3) Uani ? ? 1.00000 ? ? C243 .5188(3) .2121(3) .2733(3) .036(3) Uani ? ? 1.00000 ? ? C244 .5095(3) .2592(3) .3209(3) .036(3) Uani ? ? 1.00000 ? ? C2441 .5488(4) .2642(3) .3838(3) .051(4) Uani ? ? 1.00000 ? ? C2442 .5087(7) .2278(9) .4058(6) .186(12) Uani ? ? 1.00000 ? ? C2443 .5639(8) .3343(6) .4217(4) .185(9) Uani ? ? 1.00000 ? ? C2444 .6149(6) .2345(6) .3898(4) .124(7) Uani ? ? 1.00000 ? ? C245 .4627(3) .3034(3) .3075(3) .035(3) Uani ? ? 1.00000 ? ? C246 .4264(3) .3002(3) .2507(3) .031(3) Uani ? ? 1.00000 ? ? C24 .3828(3) .3554(3) .2405(3) .032(3) Uani ? ? 1.00000 ? ? O311 .9194(2) -.2533(2) .14553(19) .044(2) Uani ? ? 1.00000 ? ? C311 .8915(3) -.2869(3) .1728(3) .039(3) Uani ? ? 1.00000 ? ? C3111 .8961(5) -.2862(4) .0835(4) .076(5) Uani ? ? 1.00000 ? ? C3112 .9341(5) -.2484(4) .0582(3) .082(5) Uani ? ? 1.00000 ? ? O3113 .9122(3) -.1879(3) .0604(2) .073(3) Uani ? ? 1.00000 ? ? C312 .9229(3) -.3379(3) .1902(3) .046(3) Uani ? ? 1.00000 ? ? C313 .8936(3) -.3721(3) .2167(3) .044(3) Uani ? ? 1.00000 ? ? C314 .8334(3) -.3560(3) .2267(3) .036(3) Uani ? ? 1.00000 ? ? C3141 .8040(3) -.3923(3) .2589(3) .043(3) Uani ? ? 1.00000 ? ? C3142 .7286(4) -.3886(3) .2439(4) .056(4) Uani ? ? 1.00000 ? ? C3143 .8158(4) -.4654(3) .2428(4) .057(4) Uani ? ? 1.00000 ? ? C3144 .8394(4) -.3593(4) .3243(3) .067(4) Uani ? ? 1.00000 ? ? C315 .8044(3) -.3032(3) .2100(3) .035(3) Uani ? ? 1.00000 ? ? C316 .8326(3) -.2675(3) .1841(3) .035(3) Uani ? ? 1.00000 ? ? C31 .8043(3) -.2074(3) .1708(3) .034(3) Uani ? ? 1.00000 ? ? O321 1.0687(2) -.2704(2) .15133(19) .042(2) Uani ? ? 1.00000 ? ? C321 1.0807(3) -.2587(3) .2105(3) .038(3) Uani ? ? 1.00000 ? ? C3211 1.1171(4) -.3110(4) .1323(3) .064(4) Uani ? ? 1.00000 ? ? C3212 1.1060(5) -.3215(5) .0717(4) .078(5) Uani ? ? 1.00000 ? ? O3213 1.1318(3) -.2575(3) .0694(3) .089(4) Uani ? ? 1.00000 ? ? C322 1.1243(3) -.2057(3) .2509(3) .033(3) Uani ? ? 1.00000 ? ? C323 1.1379(3) -.1975(3) .3098(3) .042(3) Uani ? ? 1.00000 ? ? C324 1.1075(4) -.2385(3) .3294(3) .051(4) Uani ? ? 1.00000 ? ? C3241 1.1239(5) -.2294(4) .3952(4) .073(5) Uani ? ? 1.00000 ? ? C3242 1.1677(7) -.2838(6) .4104(5) .116(7) Uani ? ? 1.00000 ? ? C3243 1.0588(6) -.2364(6) .4078(5) .120(8) Uani ? ? 1.00000 ? ? C3244 1.1634(7) -.1625(5) .4333(4) .126(8) Uani ? ? 1.00000 ? ? C325 1.0614(4) -.2890(3) .2876(4) .056(4) Uani ? ? 1.00000 ? ? C326 1.0465(3) -.3000(3) .2287(3) .045(3) Uani ? ? 1.00000 ? ? C32 .9911(4) -.3533(3) .1841(4) .063(4) Uani ? ? 1.00000 ? ? O331 1.0329(2) -.1070(2) .17255(17) .036(2) Uani ? ? 1.00000 ? ? C331 1.0702(3) -.0700(3) .2295(2) .029(3) Uani ? ? 1.00000 ? ? C3311 1.0618(4) -.0968(4) .1294(3) .062(4) Uani ? ? 1.00000 ? ? C3312 1.0465(4) -.0377(4) .1173(3) .065(4) Uani ? ? 1.00000 ? ? O3313 .9793(3) -.0365(3) .0846(3) .085(3) Uani ? ? 1.00000 ? ? C332 1.0424(3) -.0170(3) .2587(2) .028(3) Uani ? ? 1.00000 ? ? C333 1.0813(3) .0208(3) .3150(2) .029(3) Uani ? ? 1.00000 ? ? C334 1.1458(3) .0073(3) .3432(2) .029(3) Uani ? ? 1.00000 ? ? C3341 1.1865(3) .0518(3) .4046(3) .035(3) Uani ? ? 1.00000 ? ? C3342 1.1974(3) .1217(3) .4031(3) .046(3) Uani ? ? 1.00000 ? ? C3343 1.2555(4) .0294(4) .4287(3) .054(4) Uani ? ? 1.00000 ? ? C3344 1.1478(4) .0523(4) .4462(3) .054(4) Uani ? ? 1.00000 ? ? C335 1.1690(3) -.0480(3) .3132(3) .030(3) Uani ? ? 1.00000 ? ? C336 1.1317(3) -.0883(3) .2577(2) .025(2) Uani ? ? 1.00000 ? ? C33 1.1545(3) -.1541(3) .2333(3) .031(3) Uani ? ? 1.00000 ? ? O341 .8686(2) -.1057(2) .14496(17) .0338(19) Uani ? ? 1.00000 ? ? C341 .8790(3) -.0992(3) .2035(2) .029(3) Uani ? ? 1.00000 ? ? C3411 .8118(4) -.0739(4) .1210(3) .055(4) Uani ? ? 1.00000 ? ? C3412 .8067(4) -.0758(4) .0606(3) .065(4) Uani ? ? 1.00000 ? ? O3413 .7935(3) -.1425(3) .0213(3) .092(4) Uani ? ? 1.00000 ? ? C342 .8452(3) -.1453(3) .2169(3) .031(3) Uani ? ? 1.00000 ? ? C343 .8533(3) -.1344(3) .2755(3) .033(3) Uani ? ? 1.00000 ? ? C344 .8931(3) -.0801(3) .3197(3) .035(3) Uani ? ? 1.00000 ? ? C3441 .8967(4) -.0674(3) .3831(3) .051(4) Uani ? ? 1.00000 ? ? C3442 .8660(12) -.0093(9) .4019(7) .153(14) Uani ? ? .699(8) ? ? C3443 .8734(8) -.1299(7) .3929(5) .093(8) Uani ? ? .699(8) ? ? C3444 .9747(8) -.0576(8) .4212(5) .095(8) Uani ? ? .699(8) ? ? C3442' .8151(12) -.0608(11) .3819(10) .046(6) Uiso ? ? .301(8) ? ? C3443' .9355(16) -.0023(15) .4245(13) .080(9) Uiso ? ? .301(8) ? ? C3444' .9140(14) -.1151(13) .4045(12) .066(8) Uiso ? ? .301(8) ? ? C345 .9292(3) -.0384(3) .3045(3) .034(3) Uani ? ? 1.00000 ? ? C346 .9239(3) -.0478(3) .2465(2) .027(3) Uani ? ? 1.00000 ? ? C34 .9697(3) -.0050(3) .2327(3) .032(3) Uani ? ? 1.00000 ? ? O411 .4138(2) -.1465(2) .14294(17) .038(2) Uani ? ? 1.00000 ? ? C411 .3867(3) -.0928(3) .1702(2) .031(3) Uani ? ? 1.00000 ? ? C4111 .3878(4) -.1610(4) .0811(3) .062(4) Uani ? ? 1.00000 ? ? C4112 .4323(6) -.2132(4) .0559(3) .087(5) Uani ? ? 1.00000 ? ? O4113 .4138(3) -.2720(3) .0599(2) .075(3) Uani ? ? 1.00000 ? ? C412 .3299(3) -.1031(3) .1842(2) .028(3) Uani ? ? 1.00000 ? ? C413 .3042(3) -.0481(3) .2111(3) .032(3) Uani ? ? 1.00000 ? ? C414 .3328(3) .0160(3) .2248(3) .030(3) Uani ? ? 1.00000 ? ? C4141 .3050(3) .0759(3) .2576(3) .039(3) Uani ? ? 1.00000 ? ? C4142 .3158(4) .1361(3) .2401(4) .060(4) Uani ? ? 1.00000 ? ? C4143 .3426(4) .0894(4) .3230(3) .067(4) Uani ? ? 1.00000 ? ? C4144 .2304(4) .0634(3) .2453(3) .053(4) Uani ? ? 1.00000 ? ? C415 .3908(3) .0239(3) .2119(3) .034(3) Uani ? ? 1.00000 ? ? C416 .4189(3) -.0299(3) .1851(3) .034(3) Uani ? ? 1.00000 ? ? C41 .4856(3) -.0219(3) .1765(3) .043(3) Uani ? ? 1.00000 ? ? O421 .3678(2) -.29029(19) .14678(16) .0317(18) Uani ? ? 1.00000 ? ? C421 .3787(3) -.2558(3) .2056(2) .029(3) Uani ? ? 1.00000 ? ? C4211 .3131(4) -.3403(3) .1240(3) .048(3) Uani ? ? 1.00000 ? ? C4212 .3087(5) -.3808(4) .0623(3) .070(4) Uani ? ? 1.00000 ? ? O4213 .2938(3) -.3438(3) .0232(3) .094(4) Uani ? ? 1.00000 ? ? C422 .4244(3) -.2769(3) .2485(3) .028(3) Uani ? ? 1.00000 ? ? C423 .4303(3) -.2454(3) .3064(3) .033(3) Uani ? ? 1.00000 ? ? C424 .3941(3) -.1932(3) .3228(3) .033(3) Uani ? ? 1.00000 ? ? C4241 .3967(3) -.1626(3) .3856(3) .043(3) Uani ? ? 1.00000 ? ? C4242 .3433(8) -.2008(8) .3949(5) .197(11) Uani ? ? 1.00000 ? ? C4243 .3845(8) -.0929(5) .3992(4) .146(8) Uani ? ? 1.00000 ? ? C4244 .4618(5) -.1692(5) .4287(3) .097(6) Uani ? ? 1.00000 ? ? C425 .3525(3) -.1709(3) .2779(3) .030(3) Uani ? ? 1.00000 ? ? C426 .3444(3) -.2009(3) .2198(2) .028(3) Uani ? ? 1.00000 ? ? C42 .3017(3) -.1720(3) .1738(3) .032(3) Uani ? ? 1.00000 ? ? O431 .5335(2) -.2700(2) .17246(16) .0339(19) Uani ? ? 1.00000 ? ? C431 .5701(3) -.2664(3) .2294(2) .030(3) Uani ? ? 1.00000 ? ? C4311 .5631(4) -.3100(4) .1307(3) .057(4) Uani ? ? 1.00000 ? ? C4312 .5483(4) -.3802(4) .1170(3) .070(4) Uani ? ? 1.00000 ? ? O4313 .4815(3) -.4043(3) .0844(3) .079(3) Uani ? ? 1.00000 ? ? C432 .6320(3) -.2276(3) .2580(2) .028(3) Uani ? ? 1.00000 ? ? C433 .6693(3) -.2288(3) .3139(3) .031(3) Uani ? ? 1.00000 ? ? C434 .6463(3) -.2633(3) .3437(2) .026(2) Uani ? ? 1.00000 ? ? C4341 .6866(3) -.2638(3) .4052(2) .030(3) Uani ? ? 1.00000 ? ? C4342 .6969(3) -.3340(3) .4049(3) .043(3) Uani ? ? 1.00000 ? ? C4343 .6482(3) -.2334(3) .4467(3) .043(3) Uani ? ? 1.00000 ? ? C4344 .7562(3) -.2245(3) .4288(3) .039(3) Uani ? ? 1.00000 ? ? C435 .5814(3) -.2969(3) .3148(2) .028(3) Uani ? ? 1.00000 ? ? C436 .5426(3) -.2988(3) .2590(2) .028(3) Uani ? ? 1.00000 ? ? C43 .4703(3) -.3290(3) .2341(3) .032(3) Uani ? ? 1.00000 ? ? O441 .5687(2) -.1242(2) .14832(18) .041(2) Uani ? ? 1.00000 ? ? C4411 .6171(4) -.0953(4) .1303(4) .067(5) Uani ? ? 1.00000 ? ? C4412 .6083(5) -.1268(4) .0691(4) .078(5) Uani ? ? 1.00000 ? ? O4413 .6340(3) -.1923(3) .0673(3) .093(4) Uani ? ? 1.00000 ? ? C441 .5786(3) -.0936(3) .2067(3) .032(3) Uani ? ? 1.00000 ? ? C442 .5411(3) -.0414(3) .2217(3) .035(3) Uani ? ? 1.00000 ? ? C443 .5529(3) -.0105(3) .2812(3) .043(3) Uani ? ? 1.00000 ? ? C444 .5986(3) -.0296(3) .3240(3) .039(3) Uani ? ? 1.00000 ? ? C4441 .6104(4) .0052(3) .3897(3) .057(4) Uani ? ? 1.00000 ? ? C4442 .6692(8) .0535(9) .4147(6) .220(11) Uani ? ? 1.00000 ? ? C4443 .5522(6) .0408(6) .3987(4) .119(7) Uani ? ? 1.00000 ? ? C4444 .6175(8) -.0445(5) .4220(4) .134(8) Uani ? ? 1.00000 ? ? C445 .6323(3) -.0829(3) .3067(3) .036(3) Uani ? ? 1.00000 ? ? C446 .6225(3) -.1160(3) .2493(3) .031(3) Uani ? ? 1.00000 ? ? C44 .6548(3) -.1791(3) .2333(3) .033(3) Uani ? ? 1.00000 ? ? C101 .2705(3) .3809(4) -.0150(3) .068(4) Uiso ? ? .60000 ? ? C1011 .3182(5) .3623(7) -.0495(5) .086(5) Uiso ? ? .60000 ? ? C102 .2340(5) .4349(3) -.0187(3) .073(4) Uiso ? ? .60000 ? ? C103 .1902(5) .4520(5) .0130(4) .079(4) Uiso ? ? .60000 ? ? C104 .1829(4) .4153(6) .0483(4) .084(5) Uiso ? ? .60000 ? ? C105 .2196(5) .3614(5) .0520(4) .084(5) Uiso ? ? .60000 ? ? C106 .2634(5) .3442(3) .0202(3) .084(5) Uiso ? ? .60000 ? ? H1011a .3533(5) .3435(9) -.0271(6) .14200 Uiso ? ? .60000 ? ? H1011b .2955(7) .3313(7) -.0866(4) .14200 Uiso ? ? .60000 ? ? H1011c .3357(6) .4003(9) -.0544(6) .14200 Uiso ? ? .60000 ? ? H102 .2389(7) .4598(5) -.0426(4) .10200 Uiso ? ? .60000 ? ? H103 .1653(7) .4886(6) .0105(5) .10800 Uiso ? ? .60000 ? ? H104 .1532(6) .4270(8) .0699(5) .11600 Uiso ? ? .60000 ? ? H105 .2148(7) .3365(6) .0760(5) .12100 Uiso ? ? .60000 ? ? H106 .2883(7) .3076(4) .0227(4) .11700 Uiso ? ? .60000 ? ? C101' .1714(7) .4627(7) -.0191(7) .115(10) Uiso ? ? .40000 ? ? C1011' .2267(11) .4476(13) -.0458(11) .48(6) Uiso ? ? .40000 ? ? C102' .1111(9) .4819(8) -.0500(6) .125(11) Uiso ? ? .40000 ? ? C103' .0604(7) .4957(9) -.0255(9) .103(9) Uiso ? ? .40000 ? ? C104' .0699(9) .4903(10) .0298(9) .123(10) Uiso ? ? .40000 ? ? C105' .1302(11) .4710(10) .0606(7) .102(9) Uiso ? ? .40000 ? ? C106' .1809(8) .4572(8) .0362(7) .096(8) Uiso ? ? .40000 ? ? H1011'a .2137(14) .4569(15) -.0818(12) .34700 Uiso ? ? .40000 ? ? H1011'b .2671(10) .4740(15) -.0198(14) .41700 Uiso ? ? .40000 ? ? H1011'c .2335(13) .4024(14) -.0524(13) .41700 Uiso ? ? .40000 ? ? H102' .1047(13) .4856(12) -.0876(7) .20500 Uiso ? ? .40000 ? ? H103' .0195(9) .5088(13) -.0464(12) .17900 Uiso ? ? .40000 ? ? H104' .0355(12) .4997(15) .0464(13) .19300 Uiso ? ? .40000 ? ? H105' .1366(15) .4673(14) .0982(8) .15700 Uiso ? ? .40000 ? ? H106' .2218(10) .4440(11) .0571(9) .10800 Uiso ? ? .40000 ? ? C201 .7695(4) .1054(5) -.0142(3) .076(4) Uiso ? ? .60000 ? ? C2011 .8163(6) .1017(10) -.0490(6) .111(6) Uiso ? ? .60000 ? ? C202 .7649(6) .1657(4) .0247(4) .082(5) Uiso ? ? .60000 ? ? C203 .7218(7) .1690(5) .0568(4) .089(5) Uiso ? ? .60000 ? ? C204 .6832(5) .1121(8) .0500(5) .075(4) Uiso ? ? .60000 ? ? C205 .6878(6) .0520(6) .0113(4) .105(6) Uiso ? ? .60000 ? ? C206 .7310(6) .0486(3) -.0208(3) .075(4) Uiso ? ? .60000 ? ? H2011a .8523(5) .1361(13) -.0307(7) .18500 Uiso ? ? .60000 ? ? H2011b .8345(8) .0607(12) -.0534(7) .18500 Uiso ? ? .60000 ? ? H2011c .7912(7) .1047(10) -.0864(5) .18500 Uiso ? ? .60000 ? ? H202 .7911(9) .2043(5) .0292(5) .12600 Uiso ? ? .60000 ? ? H203 .7187(11) .2098(6) .0831(5) .13400 Uiso ? ? .60000 ? ? H204 .6539(6) .1144(12) .0718(6) .11200 Uiso ? ? .60000 ? ? H205 .6616(8) .0134(8) .0067(6) .15600 Uiso ? ? .60000 ? ? H206 .7342(10) .0077(4) -.0471(4) .11200 Uiso ? ? .60000 ? ? C201' .5558(6) .0044(8) -.0020(7) .131(11) Uiso ? ? .40000 ? ? C2011' .4928(7) -.0238(14) -.0168(11) .26(3) Uiso ? ? .40000 ? ? C202' .5863(9) .0511(8) .0528(7) .137(12) Uiso ? ? .40000 ? ? C203' .6517(10) .0802(8) .0682(7) .092(8) Uiso ? ? .40000 ? ? C204' .6866(7) .0627(12) .0287(9) .066(6) Uiso ? ? .40000 ? ? C205' .6560(9) .0160(11) -.0261(9) .075(6) Uiso ? ? .40000 ? ? C206' .5907(9) -.0132(7) -.0415(6) .101(8) Uiso ? ? .40000 ? ? H2011'a .4673(7) .0101(18) -.0037(14) .42000 Uiso ? ? .40000 ? ? H2011'b .4933(10) -.0566(15) .0016(12) .42000 Uiso ? ? .40000 ? ? H2011'c .4740(10) -.0432(15) -.0579(11) .42000 Uiso ? ? .40000 ? ? H202' .5626(13) .0630(12) .0796(9) .20100 Uiso ? ? .40000 ? ? H203' .6725(15) .1119(11) .1055(8) .12500 Uiso ? ? .40000 ? ? H204' .7310(8) .0824(16) .0391(13) .11200 Uiso ? ? .40000 ? ? H205' .6797(12) .0041(16) -.0529(11) .11200 Uiso ? ? .40000 ? ? H206' .5700(14) -.0448(9) -.0787(7) .14400 Uiso ? ? .40000 ? ? H1111a 1.07197 .29395 .07044 .08900 Uiso ? ? 1.00000 ? ? H1111b 1.01558 .33982 .06044 .08900 Uiso ? ? 1.00000 ? ? H1112a .98858 .22268 .08363 .09800 Uiso ? ? 1.00000 ? ? H1112b .97909 .21945 .01994 .09800 Uiso ? ? 1.00000 ? ? H113 1.10883 .54889 .21275 .06100 Uiso ? ? 1.00000 ? ? H1142a 1.25208 .65801 .25855 .19100 Uiso ? ? 1.00000 ? ? H1142b 1.18068 .63049 .25088 .19100 Uiso ? ? 1.00000 ? ? H1142c 1.20457 .61575 .19745 .19100 Uiso ? ? 1.00000 ? ? H1143a 1.30426 .60125 .33767 .16700 Uiso ? ? 1.00000 ? ? H1143b 1.28932 .52565 .32139 .16700 Uiso ? ? 1.00000 ? ? H1143c 1.23405 .57099 .33028 .16700 Uiso ? ? 1.00000 ? ? H1144a 1.33966 .58471 .24904 .13000 Uiso ? ? 1.00000 ? ? H1144b 1.29226 .54203 .18806 .13000 Uiso ? ? 1.00000 ? ? H1144c 1.32561 .50946 .23570 .13000 Uiso ? ? 1.00000 ? ? H115 1.25796 .42980 .21534 .05500 Uiso ? ? 1.00000 ? ? H11a 1.15971 .28201 .13550 .05200 Uiso ? ? 1.00000 ? ? H11b 1.23226 .31231 .17529 .05200 Uiso ? ? 1.00000 ? ? H1211a .81646 .39169 .16208 .06400 Uiso ? ? 1.00000 ? ? H1211b .80289 .33616 .10336 .06400 Uiso ? ? 1.00000 ? ? H1212a .84804 .40953 .06890 .11400 Uiso ? ? 1.00000 ? ? H1212b .85972 .46504 .12733 .11400 Uiso ? ? 1.00000 ? ? H123 .95695 .40484 .34419 .05900 Uiso ? ? 1.00000 ? ? H1242a 1.04345 .60851 .43365 .17700 Uiso ? ? 1.00000 ? ? H1242b .97360 .57608 .38883 .17700 Uiso ? ? 1.00000 ? ? H1242c 1.02768 .59993 .36799 .17700 Uiso ? ? 1.00000 ? ? H1243a 1.06220 .51188 .46910 .17100 Uiso ? ? 1.00000 ? ? H1243b 1.05160 .44133 .42565 .17100 Uiso ? ? 1.00000 ? ? H1243c .99064 .48120 .42686 .17100 Uiso ? ? 1.00000 ? ? H1244a 1.14483 .54863 .43484 .18200 Uiso ? ? 1.00000 ? ? H1244b 1.12771 .54429 .36986 .18200 Uiso ? ? 1.00000 ? ? H1244c 1.13919 .48114 .38821 .18200 Uiso ? ? 1.00000 ? ? H125 1.05061 .51817 .28338 .06000 Uiso ? ? 1.00000 ? ? H12a .97437 .42758 .13233 .06000 Uiso ? ? 1.00000 ? ? H12b .99199 .50174 .16774 .06000 Uiso ? ? 1.00000 ? ? H1311a .88501 .19497 .10703 .08600 Uiso ? ? 1.00000 ? ? H1311b .85950 .19291 .15712 .08600 Uiso ? ? 1.00000 ? ? H1312a .85910 .08760 .10879 .09800 Uiso ? ? 1.00000 ? ? H1312b .91856 .10203 .16713 .09800 Uiso ? ? 1.00000 ? ? H133 1.05428 .17536 .34732 .04900 Uiso ? ? 1.00000 ? ? H1342a .98217 .16787 .46008 .11100 Uiso ? ? 1.00000 ? ? H1342b 1.00610 .13916 .40720 .11100 Uiso ? ? 1.00000 ? ? H1342c .93115 .14998 .39705 .11100 Uiso ? ? 1.00000 ? ? H1343a .95208 .28121 .48518 .11200 Uiso ? ? 1.00000 ? ? H1343b .89847 .26541 .42346 .11200 Uiso ? ? 1.00000 ? ? H1343c .95245 .32528 .44669 .11200 Uiso ? ? 1.00000 ? ? H1344a 1.07122 .26760 .49870 .12300 Uiso ? ? 1.00000 ? ? H1344b 1.07298 .30924 .45857 .12300 Uiso ? ? 1.00000 ? ? H1344c 1.09499 .23879 .44573 .12300 Uiso ? ? 1.00000 ? ? H135 .90805 .29773 .34831 .05200 Uiso ? ? 1.00000 ? ? H13a .84940 .32733 .26210 .05100 Uiso ? ? 1.00000 ? ? H13b .86164 .29492 .20371 .05100 Uiso ? ? 1.00000 ? ? H1411a 1.11927 .10558 .13975 .06900 Uiso ? ? 1.00000 ? ? H1411b 1.17544 .15312 .14084 .06900 Uiso ? ? 1.00000 ? ? H1412a 1.12607 .10666 .03379 .21800 Uiso ? ? 1.00000 ? ? H1412b 1.08869 .16911 .04328 .21800 Uiso ? ? 1.00000 ? ? H143 1.24780 .35526 .28629 .04700 Uiso ? ? 1.00000 ? ? H1442a 1.33945 .30951 .44331 .13400 Uiso ? ? 1.00000 ? ? H1442b 1.33630 .28308 .37886 .13400 Uiso ? ? 1.00000 ? ? H1442c 1.29064 .24791 .40072 .13400 Uiso ? ? 1.00000 ? ? H1443a 1.31581 .42209 .43573 .09700 Uiso ? ? 1.00000 ? ? H1443b 1.25433 .43061 .38592 .09700 Uiso ? ? 1.00000 ? ? H1443c 1.31506 .39859 .37186 .09700 Uiso ? ? 1.00000 ? ? H1444a 1.24343 .36437 .46784 .13300 Uiso ? ? 1.00000 ? ? H1444b 1.19591 .30158 .42608 .13300 Uiso ? ? 1.00000 ? ? H1444c 1.17955 .36969 .41852 .13300 Uiso ? ? 1.00000 ? ? H145 1.15458 .23613 .34227 .04500 Uiso ? ? 1.00000 ? ? H14a 1.04217 .14301 .20139 .04700 Uiso ? ? 1.00000 ? ? H14b 1.08261 .12921 .25877 .04700 Uiso ? ? 1.00000 ? ? H2111a .52494 .20221 .06114 .07800 Uiso ? ? 1.00000 ? ? H2111b .57832 .25887 .07250 .07800 Uiso ? ? 1.00000 ? ? H2112a .48310 .29091 .01941 .08200 Uiso ? ? 1.00000 ? ? H2112b .49176 .33307 .08280 .08200 Uiso ? ? 1.00000 ? ? H213 .76142 .22260 .22139 .05800 Uiso ? ? 1.00000 ? ? H2142a .83950 .08696 .25528 .14600 Uiso ? ? 1.00000 ? ? H2142b .82829 .15239 .24073 .14600 Uiso ? ? 1.00000 ? ? H2142c .79334 .08621 .19380 .14600 Uiso ? ? 1.00000 ? ? H2144a .80549 .13644 .34324 .18200 Uiso ? ? 1.00000 ? ? H2144b .73661 .16420 .33656 .18200 Uiso ? ? 1.00000 ? ? H2144c .79305 .20061 .32663 .18200 Uiso ? ? 1.00000 ? ? H2143a .75023 .02587 .26532 .25200 Uiso ? ? 1.00000 ? ? H2143b .70333 .02469 .20394 .25200 Uiso ? ? 1.00000 ? ? H2143c .67954 .04976 .25730 .25200 Uiso ? ? 1.00000 ? ? H215 .60961 .09993 .21341 .06200 Uiso ? ? 1.00000 ? ? H21a .47695 .16458 .13034 .05500 Uiso ? ? 1.00000 ? ? H21b .49266 .11550 .16591 .05500 Uiso ? ? 1.00000 ? ? H2211a .67949 .44369 .13967 .07300 Uiso ? ? 1.00000 ? ? H2211b .62352 .49042 .13984 .07300 Uiso ? ? 1.00000 ? ? H2212a .60439 .36936 .04717 .11700 Uiso ? ? 1.00000 ? ? H2212b .63256 .43405 .04308 .11700 Uiso ? ? 1.00000 ? ? H223 .65508 .50851 .34088 .04200 Uiso ? ? 1.00000 ? ? H2242a .84330 .50813 .44111 .25800 Uiso ? ? 1.00000 ? ? H2242b .79535 .53707 .39595 .25800 Uiso ? ? 1.00000 ? ? H2242c .83827 .48224 .37616 .25800 Uiso ? ? 1.00000 ? ? H2243a .81472 .39514 .44130 .17200 Uiso ? ? 1.00000 ? ? H2243b .81307 .36838 .37728 .17200 Uiso ? ? 1.00000 ? ? H2243c .75151 .35217 .39318 .17200 Uiso ? ? 1.00000 ? ? H2244a .75090 .48431 .47083 .18300 Uiso ? ? 1.00000 ? ? H2244b .68351 .44740 .42450 .18300 Uiso ? ? 1.00000 ? ? H2244c .70716 .51709 .42675 .18300 Uiso ? ? 1.00000 ? ? H225 .75099 .34970 .29091 .04600 Uiso ? ? 1.00000 ? ? H22a .66671 .31273 .13922 .04800 Uiso ? ? 1.00000 ? ? H22b .73826 .31088 .18090 .04800 Uiso ? ? 1.00000 ? ? H2311a .36087 .41478 .15023 .07100 Uiso ? ? 1.00000 ? ? H2311b .38813 .37794 .10116 .07100 Uiso ? ? 1.00000 ? ? H2312a .41955 .51241 .16082 .07900 Uiso ? ? 1.00000 ? ? H2312b .36241 .48441 .10110 .07900 Uiso ? ? 1.00000 ? ? H233 .40387 .44754 .34115 .04200 Uiso ? ? 1.00000 ? ? H2342a .47638 .65858 .44892 .07900 Uiso ? ? 1.00000 ? ? H2342b .42695 .62994 .38542 .07900 Uiso ? ? 1.00000 ? ? H2342c .50238 .64754 .39691 .07900 Uiso ? ? 1.00000 ? ? H2343a .44325 .56363 .47561 .08000 Uiso ? ? 1.00000 ? ? H2343b .44535 .49200 .43892 .08000 Uiso ? ? 1.00000 ? ? H2343c .39177 .53418 .41304 .08000 Uiso ? ? 1.00000 ? ? H2344a .56363 .58850 .49182 .08100 Uiso ? ? 1.00000 ? ? H2344b .58941 .57780 .43972 .08100 Uiso ? ? 1.00000 ? ? H2344c .56669 .51770 .45401 .08100 Uiso ? ? 1.00000 ? ? H235 .55191 .56888 .34130 .04200 Uiso ? ? 1.00000 ? ? H23a .58180 .55179 .25386 .04300 Uiso ? ? 1.00000 ? ? H23b .54397 .49571 .19686 .04300 Uiso ? ? 1.00000 ? ? H2411a .30262 .23460 .09926 .06600 Uiso ? ? 1.00000 ? ? H2411b .31521 .22372 .15917 .06600 Uiso ? ? 1.00000 ? ? H2412a .35735 .12464 .12574 .08900 Uiso ? ? 1.00000 ? ? H2412b .34279 .13662 .06604 .08900 Uiso ? ? 1.00000 ? ? H243 .55127 .18109 .28135 .05300 Uiso ? ? 1.00000 ? ? H2442a .53183 .23039 .44541 .24800 Uiso ? ? 1.00000 ? ? H2442b .49778 .18248 .38276 .24800 Uiso ? ? 1.00000 ? ? H2442c .46637 .24636 .40429 .24800 Uiso ? ? 1.00000 ? ? H2443a .58873 .33684 .46124 .24500 Uiso ? ? 1.00000 ? ? H2443b .52324 .35390 .42106 .24500 Uiso ? ? 1.00000 ? ? H2443c .58989 .35876 .40875 .24500 Uiso ? ? 1.00000 ? ? H2444a .63899 .23899 .42965 .19200 Uiso ? ? 1.00000 ? ? H2444b .64272 .25788 .37642 .19200 Uiso ? ? 1.00000 ? ? H2444c .60803 .18968 .36723 .19200 Uiso ? ? 1.00000 ? ? H245 .45617 .33747 .33940 .04800 Uiso ? ? 1.00000 ? ? H24a .36071 .34636 .19892 .04700 Uiso ? ? 1.00000 ? ? H24b .34871 .35634 .25757 .04700 Uiso ? ? 1.00000 ? ? H3111a .84896 -.28612 .06588 .11100 Uiso ? ? 1.00000 ? ? H3111b .90597 -.33155 .07442 .11100 Uiso ? ? 1.00000 ? ? H3112a .92971 -.27337 .01877 .10400 Uiso ? ? 1.00000 ? ? H3112b .98249 -.24258 .08052 .10400 Uiso ? ? 1.00000 ? ? H313 .91626 -.40690 .23067 .06300 Uiso ? ? 1.00000 ? ? H3142a .70945 -.41169 .26301 .09000 Uiso ? ? 1.00000 ? ? H3142b .70524 -.40916 .20182 .09000 Uiso ? ? 1.00000 ? ? H3142c .71748 -.34443 .25312 .09000 Uiso ? ? 1.00000 ? ? H3143a .79807 -.48727 .26339 .09800 Uiso ? ? 1.00000 ? ? H3143b .86341 -.46943 .25342 .09800 Uiso ? ? 1.00000 ? ? H3143c .79553 -.48645 .20214 .09800 Uiso ? ? 1.00000 ? ? H3144a .82309 -.38019 .34652 .11300 Uiso ? ? 1.00000 ? ? H3144b .83229 -.31380 .33546 .11300 Uiso ? ? 1.00000 ? ? H3144c .88700 -.36188 .33468 .11300 Uiso ? ? 1.00000 ? ? H315 .76314 -.29143 .21730 .05000 Uiso ? ? 1.00000 ? ? H31a .75802 -.20711 .16932 .04900 Uiso ? ? 1.00000 ? ? H31b .80420 -.20701 .13292 .04900 Uiso ? ? 1.00000 ? ? H3211a 1.11339 -.35351 .13903 .08400 Uiso ? ? 1.00000 ? ? H3211b 1.16239 -.29120 .15590 .08400 Uiso ? ? 1.00000 ? ? H3212a 1.05745 -.33423 .04880 .10200 Uiso ? ? 1.00000 ? ? H3212b 1.12753 -.35929 .05568 .10200 Uiso ? ? 1.00000 ? ? H323 1.17047 -.16147 .33867 .06000 Uiso ? ? 1.00000 ? ? H3242a 1.17991 -.28010 .45047 .17900 Uiso ? ? 1.00000 ? ? H3242b 1.20830 -.28157 .40120 .17900 Uiso ? ? 1.00000 ? ? H3242c 1.14374 -.32658 .38758 .17900 Uiso ? ? 1.00000 ? ? H3243a 1.06627 -.23092 .44780 .18000 Uiso ? ? 1.00000 ? ? H3243b 1.03397 -.27923 .38511 .18000 Uiso ? ? 1.00000 ? ? H3243c 1.02929 -.20430 .39685 .18000 Uiso ? ? 1.00000 ? ? H3244a 1.17362 -.15726 .47339 .18900 Uiso ? ? 1.00000 ? ? H3244b 1.13732 -.12799 .42408 .18900 Uiso ? ? 1.00000 ? ? H3244c 1.20440 -.15786 .42573 .18900 Uiso ? ? 1.00000 ? ? H325 1.03690 -.31811 .29982 .07500 Uiso ? ? 1.00000 ? ? H32a .98927 -.35535 .14499 .08700 Uiso ? ? 1.00000 ? ? H32b 1.00141 -.39516 .18863 .08700 Uiso ? ? 1.00000 ? ? H3311a 1.04397 -.13309 .09391 .08000 Uiso ? ? 1.00000 ? ? H3311b 1.10941 -.09759 .14409 .08000 Uiso ? ? 1.00000 ? ? H3312a 1.07561 -.02813 .09710 .08200 Uiso ? ? 1.00000 ? ? H3312b 1.05911 -.00172 .15420 .08200 Uiso ? ? 1.00000 ? ? H333 1.06307 .05776 .33558 .04100 Uiso ? ? 1.00000 ? ? H3342a 1.22260 .15116 .44030 .07400 Uiso ? ? 1.00000 ? ? H3342b 1.15458 .13851 .38952 .07400 Uiso ? ? 1.00000 ? ? H3342c 1.22036 .12267 .37623 .07400 Uiso ? ? 1.00000 ? ? H3343a 1.27938 .05780 .46698 .08900 Uiso ? ? 1.00000 ? ? H3343b 1.28095 .02912 .40404 .08900 Uiso ? ? 1.00000 ? ? H3343c 1.25041 -.01446 .43068 .08900 Uiso ? ? 1.00000 ? ? H3344a 1.17244 .07926 .48450 .09400 Uiso ? ? 1.00000 ? ? H3344b 1.13981 .00839 .44674 .09400 Uiso ? ? 1.00000 ? ? H3344c 1.10542 .06838 .43290 .09400 Uiso ? ? 1.00000 ? ? H335 1.21338 -.05932 .33258 .04500 Uiso ? ? 1.00000 ? ? H33a 1.13973 -.16601 .19098 .04600 Uiso ? ? 1.00000 ? ? H33b 1.20252 -.15175 .24689 .04600 Uiso ? ? 1.00000 ? ? H3411a .81571 -.02926 .14528 .08000 Uiso ? ? 1.00000 ? ? H3411b .77111 -.09607 .12008 .08000 Uiso ? ? 1.00000 ? ? H3412a .84911 -.05487 .06192 .09300 Uiso ? ? 1.00000 ? ? H3412b .77258 -.04912 .04586 .09300 Uiso ? ? 1.00000 ? ? H343 .83064 -.16582 .28634 .05000 Uiso ? ? 1.00000 ? ? H3442a .86696 -.00375 .44054 .13000 Uiso ? ? .699(8) ? ? H3442b .82098 -.01448 .37664 .13000 Uiso ? ? .699(8) ? ? H3442c .89019 .02726 .40114 .13000 Uiso ? ? .699(8) ? ? H3443a .87120 -.11967 .43071 .11200 Uiso ? ? .699(8) ? ? H3443b .90780 -.16043 .39038 .11200 Uiso ? ? .699(8) ? ? H3443c .83297 -.14999 .36428 .11200 Uiso ? ? .699(8) ? ? H3444a .98026 -.04890 .46098 .06000 Uiso ? ? .699(8) ? ? H3444b .99619 -.02043 .41680 .06000 Uiso ? ? .699(8) ? ? H3444c .99534 -.09537 .40793 .06000 Uiso ? ? .699(8) ? ? H3442'a .81675 -.05255 .42194 .07800 Uiso ? ? .301(8) ? ? H3442'b .78960 -.10055 .35867 .07800 Uiso ? ? .301(8) ? ? H3442'c .79990 -.02543 .36945 .07800 Uiso ? ? .301(8) ? ? H3443'a .93297 .00450 .46201 .13900 Uiso ? ? .301(8) ? ? H3443'b .92093 .03217 .41020 .13900 Uiso ? ? .301(8) ? ? H3443'c .98319 -.00500 .42818 .13900 Uiso ? ? .301(8) ? ? H3444'a .91581 -.10120 .44413 .12700 Uiso ? ? .301(8) ? ? H3444'b .95871 -.12336 .40412 .12700 Uiso ? ? .301(8) ? ? H3444'c .88426 -.15245 .38272 .12700 Uiso ? ? .301(8) ? ? H345 .95875 -.00162 .33475 .05000 Uiso ? ? 1.00000 ? ? H34a .95728 -.01433 .19149 .04500 Uiso ? ? 1.00000 ? ? H34b .96447 .04077 .24916 .04500 Uiso ? ? 1.00000 ? ? H4111a .39069 -.12244 .06970 .09000 Uiso ? ? 1.00000 ? ? H4111b .34135 -.17901 .06523 .09000 Uiso ? ? 1.00000 ? ? H4112a .48128 -.19922 .07913 .11200 Uiso ? ? 1.00000 ? ? H4112b .42918 -.21544 .01670 .11200 Uiso ? ? 1.00000 ? ? H413 .26475 -.05475 .22120 .04500 Uiso ? ? 1.00000 ? ? H4142a .29857 .17346 .26032 .09900 Uiso ? ? 1.00000 ? ? H4142b .29366 .12821 .19880 .09900 Uiso ? ? 1.00000 ? ? H4142c .36279 .14787 .24856 .09900 Uiso ? ? 1.00000 ? ? H4143a .32709 .12660 .34609 .10700 Uiso ? ? 1.00000 ? ? H4143b .38997 .09918 .33286 .10700 Uiso ? ? 1.00000 ? ? H4143c .33585 .05245 .33556 .10700 Uiso ? ? 1.00000 ? ? H4144a .21434 .10082 .26573 .08900 Uiso ? ? 1.00000 ? ? H4144b .22085 .02645 .25635 .08900 Uiso ? ? 1.00000 ? ? H4144c .20626 .05374 .20408 .08900 Uiso ? ? 1.00000 ? ? H415 .41308 .06852 .22314 .05200 Uiso ? ? 1.00000 ? ? H41a .49580 .02239 .17864 .06000 Uiso ? ? 1.00000 ? ? H41b .48276 -.04975 .13780 .06000 Uiso ? ? 1.00000 ? ? H4211a .27152 -.32129 .12327 .06800 Uiso ? ? 1.00000 ? ? H4211b .31931 -.36831 .14826 .06800 Uiso ? ? 1.00000 ? ? H4212a .27660 -.41955 .04841 .09900 Uiso ? ? 1.00000 ? ? H4212b .35249 -.39910 .06429 .09900 Uiso ? ? 1.00000 ? ? H423 .46081 -.26008 .33666 .04700 Uiso ? ? 1.00000 ? ? H4242a .34312 -.18391 .43355 .28900 Uiso ? ? 1.00000 ? ? H4242b .35145 -.24644 .38750 .28900 Uiso ? ? 1.00000 ? ? H4242c .29974 -.19923 .36829 .28900 Uiso ? ? 1.00000 ? ? H4243a .38721 -.07476 .43892 .21300 Uiso ? ? 1.00000 ? ? H4243b .34215 -.08694 .37453 .21300 Uiso ? ? 1.00000 ? ? H4243c .41879 -.06756 .39369 .21300 Uiso ? ? 1.00000 ? ? H4244a .46410 -.14943 .46768 .14700 Uiso ? ? 1.00000 ? ? H4244b .49924 -.14657 .42355 .14700 Uiso ? ? 1.00000 ? ? H4244c .47074 -.21384 .42268 .14700 Uiso ? ? 1.00000 ? ? H425 .32906 -.13363 .28858 .04300 Uiso ? ? 1.00000 ? ? H42a .30034 -.19989 .13579 .04700 Uiso ? ? 1.00000 ? ? H42b .25686 -.17241 .17436 .04700 Uiso ? ? 1.00000 ? ? H4311a .61131 -.29883 .14612 .08000 Uiso ? ? 1.00000 ? ? H4311b .54691 -.29856 .09509 .08000 Uiso ? ? 1.00000 ? ? H4312a .56127 -.39091 .15357 .08800 Uiso ? ? 1.00000 ? ? H4312b .57740 -.40319 .09643 .08800 Uiso ? ? 1.00000 ? ? H433 .71293 -.20353 .33304 .04300 Uiso ? ? 1.00000 ? ? H4342a .72223 -.33559 .44319 .07200 Uiso ? ? 1.00000 ? ? H4342b .72114 -.35422 .37932 .07200 Uiso ? ? 1.00000 ? ? H4342c .65484 -.36046 .39189 .07200 Uiso ? ? 1.00000 ? ? H4343a .67304 -.23343 .48509 .07700 Uiso ? ? 1.00000 ? ? H4343b .60547 -.25756 .43385 .07700 Uiso ? ? 1.00000 ? ? H4343c .64217 -.18891 .44721 .07700 Uiso ? ? 1.00000 ? ? H4344a .78072 -.22513 .46716 .06600 Uiso ? ? 1.00000 ? ? H4344b .75165 -.17923 .43019 .06600 Uiso ? ? 1.00000 ? ? H4344c .78185 -.24197 .40402 .06600 Uiso ? ? 1.00000 ? ? H435 .56284 -.31975 .33520 .04200 Uiso ? ? 1.00000 ? ? H43a .45718 -.34855 .19225 .04800 Uiso ? ? 1.00000 ? ? H43b .46534 -.36371 .24980 .04800 Uiso ? ? 1.00000 ? ? H4411a .66244 -.09723 .15459 .08700 Uiso ? ? 1.00000 ? ? H4411b .61209 -.04808 .13745 .08700 Uiso ? ? 1.00000 ? ? H4412a .63446 -.09965 .05442 .11400 Uiso ? ? 1.00000 ? ? H4412b .56219 -.12896 .04241 .11400 Uiso ? ? 1.00000 ? ? H443 .52686 .02587 .29194 .05600 Uiso ? ? 1.00000 ? ? H4442a .67977 .07480 .45510 .28200 Uiso ? ? 1.00000 ? ? H4442b .66647 .08534 .39498 .28200 Uiso ? ? 1.00000 ? ? H4442c .70988 .03088 .41081 .28200 Uiso ? ? 1.00000 ? ? H4443a .55993 .06098 .43913 .18300 Uiso ? ? 1.00000 ? ? H4443b .51219 .00904 .38344 .18300 Uiso ? ? 1.00000 ? ? H4443c .54284 .07237 .37897 .18300 Uiso ? ? 1.00000 ? ? H4444a .62301 -.02562 .46195 .18700 Uiso ? ? 1.00000 ? ? H4444b .65171 -.07213 .41786 .18700 Uiso ? ? 1.00000 ? ? H4444c .57475 -.07557 .40518 .18700 Uiso ? ? 1.00000 ? ? H445 .66503 -.09714 .33666 .05200 Uiso ? ? 1.00000 ? ? H44a .64087 -.19822 .19084 .04700 Uiso ? ? 1.00000 ? ? H44b .70238 -.17107 .24759 .04700 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O111 .037(3) .043(3) .032(2) .001(2) .005(2) .008(2) C111 .034(4) .049(4) .021(3) .001(3) .008(3) .015(3) C1111 .062(6) .084(6) .026(4) -.004(5) -.001(4) .010(4) C1112 .043(5) .101(7) .060(6) .005(5) .003(4) .015(5) O1113 .081(5) .140(6) .093(5) .013(4) .025(4) .027(5) C112 .035(4) .046(4) .042(4) .007(3) .011(3) .024(3) C113 .044(4) .039(4) .049(4) .008(3) .015(4) .020(3) C114 .037(4) .047(4) .050(4) .006(3) .012(4) .028(4) C1141 .032(4) .047(5) .093(6) .001(3) .019(4) .027(4) C1142 .055(6) .046(6) .252(15) -.000(5) .021(8) .047(8) C1143 .086(8) .120(9) .083(7) -.050(7) .020(6) -.002(6) C1144 .064(6) .071(6) .124(8) -.001(5) .037(6) .050(6) C115 .029(4) .053(4) .042(4) .006(3) .012(3) .024(3) C116 .040(4) .045(4) .028(3) .007(3) .016(3) .019(3) C11 .035(4) .045(4) .029(4) .006(3) .014(3) .012(3) O121 .029(3) .042(3) .038(3) .007(2) .006(2) .008(2) C121 .027(4) .032(4) .042(4) .008(3) .005(3) .004(3) C1211 .042(4) .046(4) .044(4) .009(3) .012(3) .021(3) C1212 .040(5) .105(8) .106(8) .022(5) .020(5) .033(6) O1213 .108(6) .147(7) .122(7) .024(5) .038(5) .040(5) C122 .027(4) .031(4) .043(4) .007(3) .012(3) .009(3) C123 .038(4) .035(4) .044(4) .010(3) .009(3) .012(3) C124 .033(4) .031(4) .048(4) .007(3) .004(3) .006(3) C1241 .053(5) .051(5) .043(4) -.004(4) -.001(4) .008(4) C1242 .161(12) .073(7) .078(8) .026(7) .004(8) -.023(6) C1243 .135(10) .129(10) .046(6) -.060(8) -.021(6) .014(6) C1244 .061(7) .166(11) .077(8) -.020(7) -.017(6) .003(7) C125 .031(4) .029(4) .055(4) .001(3) .005(3) .014(3) C126 .025(4) .034(4) .048(4) .007(3) .004(3) .017(3) C12 .038(4) .038(4) .050(4) .008(3) .006(3) .019(3) O131 .043(3) .046(3) .025(2) .010(2) .007(2) .009(2) C131 .033(4) .031(3) .027(3) -.005(3) .006(3) .007(3) C1311 .062(5) .046(5) .039(4) .004(4) -.009(4) .005(3) C1312 .077(7) .061(6) .060(6) .015(5) -.012(5) .003(4) O1313 .144(7) .087(5) .071(4) .046(5) .021(4) .005(4) C132 .024(3) .028(3) .026(3) -.002(3) .005(3) .004(3) C133 .034(4) .030(3) .033(4) .000(3) .010(3) .010(3) C134 .036(4) .035(4) .031(4) -.002(3) .012(3) .008(3) C1341 .054(5) .052(4) .038(4) .008(4) .022(4) .014(3) C1342 .094(7) .067(6) .065(6) .017(5) .046(5) .035(5) C1343 .103(7) .071(6) .049(5) .028(5) .049(5) .018(4) C1344 .083(7) .116(8) .029(4) -.010(6) .013(4) .010(5) C135 .035(4) .036(4) .038(4) -.001(3) .017(3) .005(3) C136 .026(4) .036(4) .038(4) .002(3) .009(3) .011(3) C13 .029(4) .043(4) .039(4) .010(3) .013(3) .012(3) O141 .039(3) .040(3) .022(2) .011(2) .010(2) .0057(19) C141 .029(4) .037(4) .023(3) .012(3) .009(3) .011(3) C1411 .060(5) .048(4) .027(4) .017(4) .010(4) -.001(3) C1412 .134(10) .071(7) .276(17) -.050(7) .157(12) -.094(9) O1413 .262(12) .094(6) .151(8) .029(7) .124(8) .022(5) C142 .029(4) .038(4) .028(3) .011(3) .013(3) .014(3) C143 .024(3) .036(4) .035(4) .002(3) .008(3) .016(3) C144 .031(4) .035(4) .028(3) .005(3) .008(3) .014(3) C1441 .037(4) .038(4) .036(4) -.002(3) .004(3) .015(3) C1442 .071(6) .070(6) .062(6) .003(5) -.027(5) .015(5) C1443 .068(6) .058(5) .040(4) -.020(4) .003(4) .012(4) C1444 .090(7) .103(7) .028(4) -.041(6) .019(5) -.005(4) C145 .029(4) .037(4) .026(3) .003(3) .007(3) .012(3) C146 .026(3) .026(3) .029(3) .007(3) .009(3) .010(3) C14 .036(4) .028(3) .028(3) .003(3) .010(3) .006(3) O211 .035(3) .039(3) .030(2) .002(2) .012(2) .008(2) C211 .037(4) .026(3) .030(3) .003(3) .014(3) -.002(3) C2111 .048(5) .070(5) .028(4) .002(4) .011(3) .006(4) C2112 .035(4) .108(7) .036(4) -.000(4) .007(4) .019(4) O2113 .057(4) .117(5) .055(4) -.002(3) .017(3) .013(3) C212 .033(4) .030(3) .033(4) .001(3) .017(3) .004(3) C213 .030(4) .036(4) .050(4) .002(3) .015(3) .006(3) C214 .032(4) .033(4) .065(5) .003(3) .013(4) .011(3) C2141 .037(5) .052(5) .101(7) .005(4) .015(5) .036(5) C2142 .064(6) .073(6) .153(10) .037(5) .042(7) .040(6) C2144 .103(9) .178(12) .102(9) .072(8) .029(7) .076(9) C2143 .061(7) .112(10) .37(2) -.000(7) -.002(10) .172(13) C215 .041(4) .029(4) .061(5) .004(3) .021(4) .012(3) C216 .040(4) .029(3) .038(4) .000(3) .017(3) -.002(3) C21 .041(4) .029(4) .043(4) -.001(3) .015(3) .006(3) O221 .032(2) .038(2) .027(2) -.004(2) .009(2) .007(2) C221 .025(3) .029(3) .024(3) -.005(3) .009(3) .006(3) C2211 .061(5) .059(5) .025(4) -.014(4) .012(4) .013(3) C2212 .041(5) .162(10) .090(7) .007(6) .022(5) .094(7) O2213 .095(5) .142(6) .084(5) .011(5) .018(4) .057(5) C222 .024(3) .028(3) .028(3) -.002(3) .009(3) .011(3) C223 .030(4) .027(3) .027(3) .001(3) .011(3) .005(3) C224 .026(3) .030(3) .031(3) .001(3) .009(3) .010(3) C2241 .037(4) .049(4) .029(4) .008(3) .005(3) .013(3) C2242 .109(10) .232(15) .081(8) -.098(10) -.055(7) .081(9) C2243 .185(12) .091(7) .037(5) .082(8) .011(6) .020(5) C2244 .122(9) .206(13) .030(5) .098(9) .012(6) .023(6) C225 .028(4) .032(3) .036(4) .003(3) .012(3) .011(3) C226 .026(3) .026(3) .033(3) -.000(3) .012(3) .008(3) C22 .026(4) .041(4) .031(4) .003(3) .011(3) .008(3) O231 .033(3) .036(2) .025(2) -.001(2) .007(2) .0029(19) C231 .027(3) .026(3) .023(3) .001(3) .004(3) .003(3) C2311 .055(5) .047(4) .034(4) -.000(4) .007(4) .012(3) C2312 .060(5) .065(5) .051(5) -.003(4) .015(4) .014(4) O2313 .116(6) .094(5) .075(4) -.004(4) .034(4) .026(4) C232 .021(3) .024(3) .035(4) -.000(3) .007(3) .008(3) C233 .029(4) .029(3) .036(4) .004(3) .016(3) .013(3) C234 .031(4) .026(3) .028(3) .006(3) .011(3) .009(3) C2341 .040(4) .039(4) .025(3) -.003(3) .011(3) .007(3) C2342 .070(5) .031(4) .042(4) .001(4) .028(4) .002(3) C2343 .055(5) .046(4) .036(4) -.005(4) .025(4) .005(3) C2344 .042(4) .065(5) .030(4) -.006(4) .007(3) .009(3) C235 .031(4) .023(3) .028(3) .002(3) .008(3) .007(3) C236 .028(3) .027(3) .029(3) .006(3) .010(3) .012(3) C23 .029(4) .029(3) .030(3) -.000(3) .010(3) .006(3) O241 .031(2) .035(2) .037(3) -.004(2) .009(2) .009(2) C241 .029(4) .027(3) .035(4) -.006(3) .011(3) .008(3) C2411 .040(4) .040(4) .051(4) -.004(3) .016(4) .007(3) C2412 .049(5) .082(6) .068(6) -.004(4) .021(5) .012(5) O2413 .094(5) .106(5) .099(5) -.009(4) .037(4) .012(4) C242 .036(4) .021(3) .037(4) -.006(3) .013(3) .001(3) C243 .036(4) .027(3) .045(4) .006(3) .013(3) .014(3) C244 .034(4) .032(4) .039(4) .001(3) .006(3) .012(3) C2441 .056(5) .050(5) .043(4) .015(4) .011(4) .016(4) C2442 .109(10) .35(2) .129(11) -.031(12) -.013(9) .180(14) C2443 .274(18) .096(8) .052(7) .081(10) -.075(9) -.026(6) C2444 .097(8) .179(12) .055(6) .069(8) -.001(6) .009(7) C245 .035(4) .031(3) .036(4) -.002(3) .013(3) .005(3) C246 .023(3) .027(3) .044(4) -.004(3) .015(3) .009(3) C24 .024(3) .037(4) .037(4) .003(3) .012(3) .011(3) O311 .055(3) .036(3) .045(3) -.005(2) .032(3) .002(2) C311 .042(4) .024(3) .050(4) -.009(3) .024(4) -.001(3) C3111 .117(8) .060(5) .062(6) -.017(5) .062(6) .001(4) C3112 .141(9) .064(6) .045(5) .029(6) .045(6) .008(4) O3113 .079(4) .091(4) .062(4) .024(3) .030(3) .036(3) C312 .039(4) .027(4) .072(5) -.004(3) .034(4) .001(3) C313 .038(4) .029(4) .066(5) .003(3) .023(4) .010(3) C314 .035(4) .025(3) .047(4) -.003(3) .017(3) .005(3) C3141 .047(4) .033(4) .054(5) .003(3) .025(4) .013(3) C3142 .048(5) .042(4) .095(6) .004(4) .042(5) .026(4) C3143 .066(5) .036(4) .090(6) .011(4) .049(5) .026(4) C3144 .075(6) .075(6) .052(5) -.007(5) .028(5) .014(4) C315 .026(4) .037(4) .036(4) -.005(3) .012(3) .002(3) C316 .033(4) .028(3) .035(4) -.005(3) .009(3) .002(3) C31 .026(4) .039(4) .031(4) -.004(3) .007(3) .006(3) O321 .036(3) .039(3) .048(3) -.001(2) .021(2) -.001(2) C321 .032(4) .032(4) .057(4) .011(3) .026(3) .010(3) C3211 .047(5) .080(6) .057(5) .012(4) .025(4) .003(4) C3212 .084(7) .098(7) .049(5) .035(6) .022(5) .020(5) O3213 .085(5) .102(5) .082(5) -.001(4) .022(4) .037(4) C322 .029(4) .034(4) .043(4) .006(3) .020(3) .012(3) C323 .050(5) .035(4) .055(5) .013(3) .030(4) .020(3) C324 .061(5) .037(4) .072(5) .015(4) .038(4) .026(4) C3241 .114(8) .071(6) .064(6) .014(5) .057(6) .036(5) C3242 .175(12) .116(9) .093(8) .047(8) .054(8) .075(7) C3243 .161(12) .140(10) .114(9) .033(9) .102(9) .061(8) C3244 .227(15) .105(9) .049(6) -.025(9) .055(8) .020(6) C325 .062(5) .043(4) .093(6) .019(4) .054(5) .033(4) C326 .039(4) .028(4) .081(5) .009(3) .038(4) .016(4) C32 .050(5) .026(4) .124(7) .001(3) .056(5) .008(4) O331 .039(3) .040(3) .024(2) -.007(2) .009(2) .007(2) C331 .033(4) .032(3) .021(3) -.008(3) .007(3) .008(3) C3311 .078(6) .056(5) .042(5) -.001(4) .014(4) .009(4) C3312 .060(6) .067(6) .045(5) .000(4) -.003(4) .007(4) O3313 .089(5) .085(4) .066(4) .011(4) .011(4) .020(3) C332 .027(3) .032(3) .024(3) -.006(3) .005(3) .013(3) C333 .027(3) .031(3) .025(3) -.003(3) .009(3) .004(3) C334 .029(4) .032(3) .023(3) -.007(3) .006(3) .006(3) C3341 .034(4) .038(4) .026(3) -.005(3) .004(3) .004(3) C3342 .045(4) .037(4) .038(4) -.012(3) .006(3) -.004(3) C3343 .046(5) .055(5) .040(4) .003(4) -.005(4) .009(4) C3344 .059(5) .069(5) .026(4) -.014(4) .014(4) .003(4) C335 .026(3) .035(4) .032(3) -.002(3) .010(3) .012(3) C336 .025(3) .026(3) .025(3) -.003(3) .012(3) .007(3) C33 .028(4) .035(4) .030(3) -.001(3) .011(3) .007(3) O341 .027(2) .045(3) .027(2) .004(2) .005(2) .013(2) C341 .027(3) .036(4) .023(3) .009(3) .007(3) .010(3) C3411 .052(5) .073(5) .037(4) .027(4) .010(4) .019(4) C3412 .074(6) .075(6) .032(4) .019(5) .001(4) .014(4) O3413 .086(5) .115(5) .065(4) .006(4) .015(4) .027(4) C342 .024(3) .033(3) .033(4) .004(3) .008(3) .010(3) C343 .027(4) .037(4) .035(4) -.001(3) .010(3) .011(3) C344 .038(4) .041(4) .024(3) -.003(3) .011(3) .005(3) C3441 .059(5) .053(5) .032(4) -.024(4) .013(4) .005(3) C3442 .31(3) .142(15) .096(12) .139(18) .159(17) .064(11) C3443 .135(13) .101(10) .028(6) -.078(9) .031(7) -.003(6) C3444 .115(12) .132(13) .032(7) -.044(10) .011(7) .032(8) C345 .029(4) .033(4) .031(4) -.004(3) .007(3) .002(3) C346 .025(3) .028(3) .027(3) .002(3) .006(3) .008(3) C34 .030(4) .032(3) .032(4) .001(3) .008(3) .011(3) O411 .048(3) .040(3) .032(2) .014(2) .022(2) .014(2) C411 .034(4) .038(4) .026(3) .012(3) .010(3) .014(3) C4111 .093(7) .068(5) .038(4) .039(5) .035(5) .021(4) C4112 .183(11) .044(5) .032(4) -.005(6) .035(6) .011(4) O4113 .081(4) .075(4) .057(4) -.002(3) .026(3) .001(3) C412 .026(3) .036(4) .022(3) .006(3) .005(3) .012(3) C413 .029(4) .044(4) .029(3) .010(3) .011(3) .016(3) C414 .030(4) .036(4) .029(3) .010(3) .010(3) .016(3) C4141 .041(4) .035(4) .049(4) .009(3) .022(4) .018(3) C4142 .072(6) .040(4) .093(6) .015(4) .056(5) .023(4) C4143 .081(6) .075(6) .040(5) .030(5) .025(4) .007(4) C4144 .050(5) .045(4) .082(6) .019(4) .038(4) .027(4) C415 .038(4) .032(4) .036(4) .007(3) .012(3) .017(3) C416 .034(4) .044(4) .037(4) .011(3) .016(3) .025(3) C41 .040(4) .049(4) .061(5) .016(3) .029(4) .035(4) O421 .029(2) .032(2) .026(2) -.0024(19) .005(2) .0026(18) C421 .026(3) .030(3) .024(3) -.006(3) .007(3) .003(3) C4211 .052(5) .047(4) .033(4) -.012(4) .009(4) .002(3) C4212 .101(7) .056(5) .030(4) -.030(5) -.013(4) .020(4) O4213 .095(5) .097(5) .068(4) -.005(4) .016(4) .006(4) C422 .024(3) .028(3) .030(3) -.003(3) .008(3) .006(3) C423 .031(4) .035(4) .033(4) .004(3) .009(3) .014(3) C424 .029(4) .039(4) .028(3) -.001(3) .009(3) .008(3) C4241 .044(4) .059(5) .025(4) .012(4) .013(3) .008(3) C4242 .208(15) .287(19) .080(8) -.121(14) .111(10) -.035(10) C4243 .270(16) .111(8) .036(5) .132(10) .039(8) .009(5) C4244 .087(7) .141(9) .031(5) .056(7) .006(5) -.002(5) C425 .025(3) .031(3) .028(3) -.001(3) .007(3) .004(3) C426 .023(3) .029(3) .028(3) -.002(3) .004(3) .007(3) C42 .028(4) .034(4) .029(3) .006(3) .006(3) .008(3) O431 .037(3) .040(3) .021(2) .009(2) .005(2) .0081(19) C431 .035(4) .026(3) .025(3) .010(3) .009(3) .005(3) C4311 .069(6) .053(5) .038(4) .014(4) .004(4) .013(4) C4312 .063(6) .076(6) .049(5) -.004(5) -.007(4) .017(4) O4313 .080(4) .078(4) .071(4) -.002(3) .014(3) .023(3) C432 .030(4) .027(3) .029(3) .008(3) .014(3) .007(3) C433 .027(4) .025(3) .034(4) .002(3) .008(3) .004(3) C434 .026(3) .029(3) .023(3) .006(3) .008(3) .009(3) C4341 .030(4) .032(3) .027(3) -.001(3) .006(3) .010(3) C4342 .044(4) .045(4) .034(4) -.001(3) .002(3) .017(3) C4343 .038(4) .055(4) .028(4) -.004(3) .006(3) .008(3) C4344 .034(4) .045(4) .026(3) -.004(3) -.001(3) .007(3) C435 .032(4) .024(3) .026(3) .003(3) .010(3) .006(3) C436 .029(3) .023(3) .028(3) .005(3) .007(3) .003(3) C43 .031(4) .029(3) .026(3) -.001(3) .004(3) .001(3) O441 .042(3) .059(3) .038(3) .015(2) .024(2) .025(2) C4411 .061(6) .100(7) .060(5) .012(5) .037(5) .034(5) C4412 .079(7) .075(6) .057(6) -.015(5) .015(5) -.004(5) O4413 .085(5) .098(5) .076(4) .010(4) .021(4) .007(4) C441 .034(4) .037(4) .034(4) .000(3) .020(3) .013(3) C442 .033(4) .033(4) .052(4) .005(3) .022(3) .024(3) C443 .045(4) .030(4) .061(5) .008(3) .028(4) .015(3) C444 .045(4) .030(4) .039(4) .002(3) .012(3) .010(3) C4441 .072(6) .046(4) .040(4) .014(4) .016(4) -.001(3) C4442 .173(14) .253(18) .120(11) -.121(13) .071(11) -.128(12) C4443 .153(11) .153(10) .057(6) .083(9) .056(7) .020(6) C4444 .256(16) .109(9) .053(6) .099(10) .068(8) .032(6) C445 .038(4) .033(4) .037(4) .002(3) .013(3) .011(3) C446 .029(4) .032(3) .040(4) .005(3) .016(3) .016(3) C44 .034(4) .039(4) .031(4) .010(3) .015(3) .015(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O111 C111 . . 1.377(7) ? O111 C1111 . . 1.446(8) ? C111 C112 . . 1.382(9) ? C111 C116 . . 1.402(9) ? C1111 C1112 . . 1.492(12) ? C1111 H1111a . . .982 ? C1111 H1111b . . .961 ? C1112 O1113 . . 1.389(11) ? C1112 H1112a . . .981 ? C1112 H1112b . . .987 ? C112 C113 . . 1.395(9) ? C112 C12 . . 1.504(10) ? C113 C114 . . 1.404(10) ? C113 H113 . . .973 ? C114 C1141 . . 1.529(9) ? C114 C115 . . 1.380(10) ? C1141 C1142 . . 1.511(13) ? C1141 C1143 . . 1.552(14) ? C1141 C1144 . . 1.526(14) ? C1142 H1142a . . .952 ? C1142 H1142b . . .951 ? C1142 H1142c . . .976 ? C1143 H1143a . . .954 ? C1143 H1143b . . .999 ? C1143 H1143c . . .923 ? C1144 H1144a . . .941 ? C1144 H1144b . . .965 ? C1144 H1144c . . .975 ? C115 C116 . . 1.397(9) ? C115 H115 . . .966 ? C116 C11 . . 1.519(9) ? C11 C142 . . 1.508(11) ? C11 H11a . . .968 ? C11 H11b . . .957 ? O121 C121 . . 1.399(6) ? O121 C1211 . . 1.428(8) ? C121 C122 . . 1.399(11) ? C121 C126 . . 1.388(9) ? C1211 C1212 . . 1.449(15) ? C1211 H1211a . . .954 ? C1211 H1211b . . .980 ? C1212 O1213 . . 1.445(12) ? C1212 H1212a . . .991 ? C1212 H1212b . . .986 ? C122 C123 . . 1.371(8) ? C122 C13 . . 1.525(9) ? C123 C124 . . 1.389(10) ? C123 H123 . . .984 ? C124 C1241 . . 1.536(8) ? C124 C125 . . 1.389(12) ? C1241 C1242 . . 1.533(13) ? C1241 C1243 . . 1.502(16) ? C1241 C1244 . . 1.501(14) ? C1242 H1242a . . .954 ? C1242 H1242b . . .949 ? C1242 H1242c . . .978 ? C1243 H1243a . . .955 ? C1243 H1243b . . .952 ? C1243 H1243c . . .967 ? C1244 H1244a . . .966 ? C1244 H1244b . . .946 ? C1244 H1244c . . .951 ? C125 C126 . . 1.376(8) ? C125 H125 . . .974 ? C126 C12 . . 1.521(12) ? C12 H12a . . .959 ? C12 H12b . . .972 ? O131 C131 . . 1.385(8) ? O131 C1311 . . 1.440(7) ? C131 C132 . . 1.376(9) ? C131 C136 . . 1.418(9) ? C1311 C1312 . . 1.489(11) ? C1311 H1311a . . .960 ? C1311 H1311b . . .974 ? C1312 O1313 . . 1.380(13) ? C1312 H1312a . . .981 ? C1312 H1312b . . .990 ? C132 C133 . . 1.395(10) ? C132 C14 . . 1.513(9) ? C133 C134 . . 1.399(10) ? C133 H133 . . .972 ? C134 C1341 . . 1.537(10) ? C134 C135 . . 1.382(9) ? C1341 C1342 . . 1.528(12) ? C1341 C1343 . . 1.519(12) ? C1341 C1344 . . 1.549(10) ? C1342 H1342a . . .951 ? C1342 H1342b . . .948 ? C1342 H1342c . . .973 ? C1343 H1343a . . .961 ? C1343 H1343b . . .971 ? C1343 H1343c . . .942 ? C1344 H1344a . . .945 ? C1344 H1344b . . .971 ? C1344 H1344c . . .958 ? C135 C136 . . 1.395(10) ? C135 H135 . . .967 ? C136 C13 . . 1.515(10) ? C13 H13a . . .954 ? C13 H13b . . .957 ? O141 C141 . . 1.390(6) ? O141 C1411 . . 1.429(8) ? C141 C142 . . 1.404(9) ? C141 C146 . . 1.394(10) ? C1411 C1412 . . 1.688(17) ? C1411 H1411a . . .978 ? C1411 H1411b . . .971 ? C1412 O1413 . . 1.238(17) ? C1412 H1412a . . .968 ? C1412 H1412b . . .983 ? C142 C143 . . 1.384(7) ? C143 C144 . . 1.386(11) ? C143 H143 . . .968 ? C144 C1441 . . 1.539(7) ? C144 C145 . . 1.386(9) ? C1441 C1442 . . 1.523(11) ? C1441 C1443 . . 1.519(11) ? C1441 C1444 . . 1.539(13) ? C1442 H1442a . . .959 ? C1442 H1442b . . .967 ? C1442 H1442c . . .956 ? C1443 H1443a . . .966 ? C1443 H1443b . . .958 ? C1443 H1443c . . .958 ? C1444 H1444a . . .955 ? C1444 H1444b . . .967 ? C1444 H1444c . . .933 ? C145 C146 . . 1.400(7) ? C145 H145 . . .974 ? C146 C14 . . 1.524(9) ? C14 H14a . . .960 ? C14 H14b . . .970 ? O211 C211 . . 1.388(8) ? O211 C2111 . . 1.430(8) ? C211 C212 . . 1.389(9) ? C211 C216 . . 1.398(10) ? C2111 C2112 . . 1.501(11) ? C2111 H2111a . . .958 ? C2111 H2111b . . .972 ? C2112 O2113 . . 1.397(10) ? C2112 H2112a . . .972 ? C2112 H2112b . . .986 ? C212 C213 . . 1.379(9) ? C212 C22 . . 1.517(10) ? C213 C214 . . 1.393(11) ? C213 H213 . . .973 ? C214 C2141 . . 1.539(11) ? C214 C215 . . 1.378(10) ? C2141 C2142 . . 1.520(15) ? C2141 C2144 . . 1.541(14) ? C2141 C2143 . . 1.499(16) ? C2142 H2142a . . .965 ? C2142 H2142b . . .961 ? C2142 H2142c . . .952 ? C2144 H2144a . . .971 ? C2144 H2144b . . .938 ? C2144 H2144c . . 1.011 ? C2143 H2143a . . .940 ? C2143 H2143b . . .996 ? C2143 H2143c . . .928 ? C215 C216 . . 1.395(9) ? C215 H215 . . .971 ? C216 C21 . . 1.520(10) ? C21 C242 . . 1.530(9) ? C21 H21a . . .968 ? C21 H21b . . .963 ? O221 C221 . . 1.390(7) ? O221 C2211 . . 1.440(10) ? C221 C222 . . 1.397(8) ? C221 C226 . . 1.388(8) ? C2211 C2212 . . 1.533(11) ? C2211 H2211a . . .955 ? C2211 H2211b . . .977 ? C2212 O2213 . . 1.354(11) ? C2212 H2212a . . .999 ? C2212 H2212b . . .972 ? C222 C223 . . 1.417(8) ? C222 C23 . . 1.523(8) ? C223 C224 . . 1.372(9) ? C223 H223 . . .968 ? C224 C2241 . . 1.531(8) ? C224 C225 . . 1.406(8) ? C2241 C2242 . . 1.515(16) ? C2241 C2243 . . 1.507(13) ? C2241 C2244 . . 1.489(14) ? C2242 H2242a . . .932 ? C2242 H2242b . . .970 ? C2242 H2242c . . .946 ? C2243 H2243a . . .951 ? C2243 H2243b . . .984 ? C2243 H2243c . . .946 ? C2244 H2244a . . .950 ? C2244 H2244b . . .946 ? C2244 H2244c . . .976 ? C225 C226 . . 1.385(8) ? C225 H225 . . .969 ? C226 C22 . . 1.521(8) ? C22 H22a . . .958 ? C22 H22b . . .966 ? O231 C231 . . 1.395(7) ? O231 C2311 . . 1.431(8) ? C231 C232 . . 1.402(10) ? C231 C236 . . 1.381(7) ? C2311 C2312 . . 1.473(12) ? C2311 H2311a . . .966 ? C2311 H2311b . . .958 ? C2312 O2313 . . 1.411(13) ? C2312 H2312a . . .977 ? C2312 H2312b . . .980 ? C232 C233 . . 1.387(8) ? C232 C24 . . 1.507(8) ? C233 C234 . . 1.393(7) ? C233 H233 . . .968 ? C234 C2341 . . 1.533(8) ? C234 C235 . . 1.406(10) ? C2341 C2342 . . 1.531(10) ? C2341 C2343 . . 1.524(12) ? C2341 C2344 . . 1.528(9) ? C2342 H2342a . . .938 ? C2342 H2342b . . .969 ? C2342 H2342c . . .963 ? C2343 H2343a . . .951 ? C2343 H2343b . . .952 ? C2343 H2343c . . .973 ? C2344 H2344a . . .955 ? C2344 H2344b . . .954 ? C2344 H2344c . . .967 ? C235 C236 . . 1.399(8) ? C235 H235 . . .966 ? C236 C23 . . 1.525(10) ? C23 H23a . . .962 ? C23 H23b . . .963 ? O241 C241 . . 1.402(7) ? O241 C2411 . . 1.428(8) ? C241 C242 . . 1.386(9) ? C241 C246 . . 1.380(8) ? C2411 C2412 . . 1.456(10) ? C2411 H2411a . . .985 ? C2411 H2411b . . .956 ? C2412 O2413 . . 1.451(11) ? C2412 H2412a . . .964 ? C2412 H2412b . . .973 ? C242 C243 . . 1.378(9) ? C243 C244 . . 1.400(9) ? C243 H243 . . .972 ? C244 C2441 . . 1.519(9) ? C244 C245 . . 1.403(9) ? C2441 C2442 . . 1.49(2) ? C2441 C2443 . . 1.491(12) ? C2441 C2444 . . 1.518(14) ? C2442 H2442a . . .954 ? C2442 H2442b . . .955 ? C2442 H2442c . . .974 ? C2443 H2443a . . .960 ? C2443 H2443b . . .955 ? C2443 H2443c . . .952 ? C2444 H2444a . . .952 ? C2444 H2444b . . .972 ? C2444 H2444c . . .945 ? C245 C246 . . 1.385(9) ? C245 H245 . . .966 ? C246 C24 . . 1.532(9) ? C24 H24a . . .968 ? C24 H24b . . .953 ? O311 C311 . . 1.382(10) ? O311 C3111 . . 1.441(9) ? C311 C312 . . 1.388(10) ? C311 C316 . . 1.405(10) ? C3111 C3112 . . 1.538(16) ? C3111 H3111a . . .952 ? C3111 H3111b . . .969 ? C3112 O3113 . . 1.366(11) ? C3112 H3112a . . .963 ? C3112 H3112b . . .985 ? C312 C313 . . 1.393(12) ? C312 C32 . . 1.527(11) ? C313 C314 . . 1.403(10) ? C313 H313 . . .978 ? C314 C3141 . . 1.540(12) ? C314 C315 . . 1.398(9) ? C3141 C3142 . . 1.525(10) ? C3141 C3143 . . 1.539(10) ? C3141 C3144 . . 1.527(9) ? C3142 H3142a . . .957 ? C3142 H3142b . . .982 ? C3142 H3142c . . .953 ? C3143 H3143a . . .954 ? C3143 H3143b . . .965 ? C3143 H3143c . . .947 ? C3144 H3144a . . .957 ? C3144 H3144b . . .957 ? C3144 H3144c . . .961 ? C315 C316 . . 1.389(11) ? C315 H315 . . .968 ? C316 C31 . . 1.503(9) ? C31 C342 . . 1.519(7) ? C31 H31a . . .968 ? C31 H31b . . .969 ? O321 C321 . . 1.391(9) ? O321 C3211 . . 1.455(10) ? C321 C322 . . 1.374(7) ? C321 C326 . . 1.407(12) ? C3211 C3212 . . 1.434(13) ? C3211 H3211a . . .983 ? C3211 H3211b . . .966 ? C3212 O3213 . . 1.498(13) ? C3212 H3212a . . .993 ? C3212 H3212b . . .977 ? C322 C323 . . 1.390(10) ? C322 C33 . . 1.519(11) ? C323 C324 . . 1.379(13) ? C323 H323 . . .973 ? C324 C3241 . . 1.550(13) ? C324 C325 . . 1.377(9) ? C3241 C3242 . . 1.550(16) ? C3241 C3243 . . 1.528(19) ? C3241 C3244 . . 1.529(13) ? C3242 H3242a . . .948 ? C3242 H3242b . . .966 ? C3242 H3242c . . .963 ? C3243 H3243a . . .952 ? C3243 H3243b . . .970 ? C3243 H3243c . . .970 ? C3244 H3244a . . .946 ? C3244 H3244b . . .962 ? C3244 H3244c . . .959 ? C325 C326 . . 1.378(12) ? C325 H325 . . .986 ? C326 C32 . . 1.527(8) ? C32 H32a . . .974 ? C32 H32b . . .953 ? O331 C331 . . 1.392(6) ? O331 C3311 . . 1.486(11) ? C331 C332 . . 1.403(8) ? C331 C336 . . 1.390(8) ? C3311 C3312 . . 1.404(12) ? C3311 H3311a . . .963 ? C3311 H3311b . . .956 ? C3312 O3313 . . 1.401(10) ? C3312 H3312a . . .976 ? C3312 H3312b . . .979 ? C332 C333 . . 1.392(7) ? C332 C34 . . 1.521(8) ? C333 C334 . . 1.398(8) ? C333 H333 . . .968 ? C334 C3341 . . 1.529(7) ? C334 C335 . . 1.392(8) ? C3341 C3342 . . 1.525(10) ? C3341 C3343 . . 1.529(10) ? C3341 C3344 . . 1.535(12) ? C3342 H3342a . . .949 ? C3342 H3342b . . .971 ? C3342 H3342c . . .965 ? C3343 H3343a . . .952 ? C3343 H3343b . . .952 ? C3343 H3343c . . .962 ? C3344 H3344a . . .946 ? C3344 H3344b . . .959 ? C3344 H3344c . . .954 ? C335 C336 . . 1.387(7) ? C335 H335 . . .978 ? C336 C33 . . 1.509(8) ? C33 H33a . . .972 ? C33 H33b . . .958 ? O341 C341 . . 1.399(8) ? O341 C3411 . . 1.434(9) ? C341 C342 . . 1.401(10) ? C341 C346 . . 1.387(7) ? C3411 C3412 . . 1.498(12) ? C3411 H3411a . . .958 ? C3411 H3411b . . .972 ? C3412 O3413 . . 1.446(9) ? C3412 H3412a . . .989 ? C3412 H3412b . . .970 ? C342 C343 . . 1.396(10) ? C343 C344 . . 1.391(7) ? C343 H343 . . .977 ? C344 C3441 . . 1.533(10) ? C344 C345 . . 1.389(11) ? C3441 C3442 . . 1.43(2) ? C3441 C3443 . . 1.540(18) ? C3441 C3444 . . 1.597(15) ? C3441 C3442' . . 1.73(3) ? C3441 C3443' . . 1.52(3) ? C3441 C3444' . . 1.29(3) ? C3442 C3442' . . 1.39(3) ? C3442 C3443' . . 1.39(4) ? C3442 H3442a . . .95 ? C3442 H3442b . . .95 ? C3442 H3442c . . .94 ? C3443 H3443a . . .941 ? C3443 H3443b . . .984 ? C3443 H3443c . . .927 ? C3444 H3444a . . .943 ? C3444 H3444b . . .968 ? C3444 H3444c . . .946 ? C3442' H3442'a . . .97 ? C3442' H3442'b . . .93 ? C3442' H3442'c . . .92 ? C3443' H3443'a . . .95 ? C3443' H3443'b . . .93 ? C3443' H3443'c . . .99 ? C3444' H3444'a . . .95 ? C3444' H3444'b . . .96 ? C3444' H3444'c . . .92 ? C345 C346 . . 1.399(9) ? C345 H345 . . .965 ? C346 C34 . . 1.520(10) ? C34 H34a . . .953 ? C34 H34b . . .967 ? O411 C411 . . 1.385(8) ? O411 C4111 . . 1.427(8) ? C411 C412 . . 1.397(10) ? C411 C416 . . 1.396(9) ? C4111 C4112 . . 1.586(14) ? C4111 H4111a . . .960 ? C4111 H4111b . . .963 ? C4112 O4113 . . 1.359(11) ? C4112 H4112a . . 1.005 ? C4112 H4112b . . .968 ? C412 C413 . . 1.385(9) ? C412 C42 . . 1.504(9) ? C413 C414 . . 1.396(9) ? C413 H413 . . .971 ? C414 C4141 . . 1.541(9) ? C414 C415 . . 1.392(10) ? C4141 C4142 . . 1.523(12) ? C4141 C4143 . . 1.534(10) ? C4141 C4144 . . 1.513(10) ? C4142 H4142a . . .957 ? C4142 H4142b . . .965 ? C4142 H4142c . . .964 ? C4143 H4143a . . .968 ? C4143 H4143b . . .957 ? C4143 H4143c . . .964 ? C4144 H4144a . . .947 ? C4144 H4144b . . .956 ? C4144 H4144c . . .966 ? C415 C416 . . 1.396(9) ? C415 H415 . . .982 ? C416 C41 . . 1.514(11) ? C41 C442 . . 1.514(9) ? C41 H41a . . .954 ? C41 H41b . . .973 ? O421 C421 . . 1.404(7) ? O421 C4211 . . 1.420(8) ? C421 C422 . . 1.394(8) ? C421 C426 . . 1.399(8) ? C4211 C4212 . . 1.530(10) ? C4211 H4211a . . .967 ? C4211 H4211b . . .961 ? C4212 O4213 . . 1.409(12) ? C4212 H4212a . . .971 ? C4212 H4212b . . .998 ? C422 C423 . . 1.394(9) ? C422 C43 . . 1.520(9) ? C423 C424 . . 1.396(9) ? C423 H423 . . .966 ? C424 C4241 . . 1.522(9) ? C424 C425 . . 1.409(9) ? C4241 C4242 . . 1.51(2) ? C4241 C4243 . . 1.471(14) ? C4241 C4244 . . 1.495(11) ? C4242 H4242a . . .945 ? C4242 H4242b . . .964 ? C4242 H4242c . . .960 ? C4243 H4243a . . .955 ? C4243 H4243b . . .947 ? C4243 H4243c . . .976 ? C4244 H4244a . . .943 ? C4244 H4244b . . .992 ? C4244 H4244c . . .951 ? C425 C426 . . 1.381(8) ? C425 H425 . . .958 ? C426 C42 . . 1.523(9) ? C42 H42a . . .967 ? C42 H42b . . .955 ? O431 C431 . . 1.386(7) ? O431 C4311 . . 1.467(9) ? C431 C432 . . 1.399(8) ? C431 C436 . . 1.406(10) ? C4311 C4312 . . 1.448(12) ? C4311 H4311a . . .968 ? C4311 H4311b . . .966 ? C4312 O4313 . . 1.392(9) ? C4312 H4312a . . .979 ? C4312 H4312b . . .977 ? C432 C433 . . 1.396(8) ? C432 C44 . . 1.514(10) ? C433 C434 . . 1.389(10) ? C433 H433 . . .966 ? C434 C4341 . . 1.527(8) ? C434 C435 . . 1.406(8) ? C4341 C4342 . . 1.515(10) ? C4341 C4343 . . 1.534(10) ? C4341 C4344 . . 1.536(9) ? C4342 H4342a . . .960 ? C4342 H4342b . . .962 ? C4342 H4342c . . .959 ? C4343 H4343a . . .951 ? C4343 H4343b . . .949 ? C4343 H4343c . . .957 ? C4344 H4344a . . .952 ? C4344 H4344b . . .965 ? C4344 H4344c . . .958 ? C435 C436 . . 1.383(8) ? C435 H435 . . .972 ? C436 C43 . . 1.514(8) ? C43 H43a . . .968 ? C43 H43b . . .961 ? O441 C4411 . . 1.454(12) ? O441 C441 . . 1.383(7) ? C4411 C4412 . . 1.453(12) ? C4411 H4411a . . .967 ? C4411 H4411b . . .985 ? C4412 O4413 . . 1.498(12) ? C4412 H4412a . . 1.023 ? C4412 H4412b . . .983 ? C441 C442 . . 1.405(9) ? C441 C446 . . 1.387(9) ? C442 C443 . . 1.401(10) ? C443 C444 . . 1.370(10) ? C443 H443 . . .978 ? C444 C4441 . . 1.552(10) ? C444 C445 . . 1.384(9) ? C4441 C4442 . . 1.455(18) ? C4441 C4443 . . 1.495(16) ? C4441 C4444 . . 1.507(15) ? C4442 H4442a . . .945 ? C4442 H4442b . . .95 ? C4442 H4442c . . 1.006 ? C4443 H4443a . . .952 ? C4443 H4443b . . .980 ? C4443 H4443c . . .940 ? C4444 H4444a . . .947 ? C4444 H4444b . . .947 ? C4444 H4444c . . 1.012 ? C445 C446 . . 1.371(9) ? C445 H445 . . .976 ? C446 C44 . . 1.520(9) ? C44 H44a . . .978 ? C44 H44b . . .950 ? C101 C1011 . . 1.521(15) ? C101 C102 . . 1.400(12) ? C101 C106 . . 1.398(13) ? C1011 H1011a . . .95 ? C1011 H1011b . . .950 ? C1011 H1011c . . .95 ? C102 C103 . . 1.399(15) ? C102 H102 . . .950 ? C103 C104 . . 1.401(17) ? C103 H103 . . .950 ? C104 C105 . . 1.401(16) ? C104 H104 . . .950 ? C105 C106 . . 1.400(15) ? C105 H105 . . .95 ? C106 H106 . . .950 ? C101' C1011' . . 1.52(3) ? C101' C102' . . 1.40(2) ? C101' C106' . . 1.40(3) ? C1011' H1011'a . . .95 ? C1011' H1011'b . . .95 ? C1011' H1011'c . . .95 ? C102' C103' . . 1.40(3) ? C102' H102' . . .95 ? C103' C104' . . 1.40(4) ? C103' H103' . . .95 ? C104' C105' . . 1.40(3) ? C104' H104' . . .95 ? C105' C106' . . 1.40(3) ? C105' H105' . . .95 ? C106' H106' . . .95 ? C201 C2011 . . 1.520(18) ? C201 C202 . . 1.400(12) ? C201 C206 . . 1.399(14) ? C2011 H2011a . . .95(2) ? C2011 H2011b . . .95(3) ? C2011 H2011c . . .95(2) ? C202 C203 . . 1.40(2) ? C202 H202 . . .950 ? C203 C204 . . 1.40(2) ? C203 H203 . . .950 ? C204 C205 . . 1.398(18) ? C204 H204 . . .95(2) ? C205 C206 . . 1.400(19) ? C205 H205 . . .95 ? C206 H206 . . .950 ? C201' C2011' . . 1.35(2) ? C201' C202' . . 1.399(19) ? C201' C206' . . 1.40(3) ? C2011' H2011'a . . .95 ? C2011' H2011'b . . .95 ? C2011' H2011'c . . .95 ? C202' C203' . . 1.40(3) ? C202' H202' . . .95 ? C203' C204' . . 1.40(3) ? C203' H203' . . .95 ? C204' C205' . . 1.40(3) ? C204' H204' . . .95 ? C205' C206' . . 1.40(3) ? C205' H205' . . .95 ? C206' H206' . . .950 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C111 O111 C1111 . . . 113.0(6) ? O111 C111 C112 . . . 118.5(6) ? O111 C111 C116 . . . 119.8(6) ? C112 C111 C116 . . . 121.6(6) ? O111 C1111 C1112 . . . 108.9(7) ? O111 C1111 H1111a . . . 109.0 ? O111 C1111 H1111b . . . 110.7 ? C1112 C1111 H1111a . . . 111.2 ? C1112 C1111 H1111b . . . 111.1 ? H1111a C1111 H1111b . . . 105.9 ? C1111 C1112 O1113 . . . 107.0(8) ? C1111 C1112 H1112a . . . 111.8 ? C1111 C1112 H1112b . . . 111.2 ? O1113 C1112 H1112a . . . 111.8 ? O1113 C1112 H1112b . . . 111.0 ? H1112a C1112 H1112b . . . 104.1 ? C111 C112 C113 . . . 117.9(6) ? C111 C112 C12 . . . 119.6(6) ? C113 C112 C12 . . . 122.2(6) ? C112 C113 C114 . . . 122.9(6) ? C112 C113 H113 . . . 118.7 ? C114 C113 H113 . . . 118.4 ? C113 C114 C1141 . . . 122.0(6) ? C113 C114 C115 . . . 116.7(6) ? C1141 C114 C115 . . . 121.0(6) ? C114 C1141 C1142 . . . 112.8(6) ? C114 C1141 C1143 . . . 107.5(8) ? C114 C1141 C1144 . . . 111.4(6) ? C1142 C1141 C1143 . . . 110.5(8) ? C1142 C1141 C1144 . . . 106.5(9) ? C1143 C1141 C1144 . . . 108.2(7) ? C1141 C1142 H1142a . . . 112.4 ? C1141 C1142 H1142b . . . 111.2 ? C1141 C1142 H1142c . . . 109.5 ? H1142a C1142 H1142b . . . 109.2 ? H1142a C1142 H1142c . . . 107.2 ? H1142b C1142 H1142c . . . 107.2 ? C1141 C1143 H1143a . . . 111.6 ? C1141 C1143 H1143b . . . 108.4 ? C1141 C1143 H1143c . . . 112.4 ? H1143a C1143 H1143b . . . 105.1 ? H1143a C1143 H1143c . . . 111.4 ? H1143b C1143 H1143c . . . 107.5 ? C1141 C1144 H1144a . . . 112.9 ? C1141 C1144 H1144b . . . 110.1 ? C1141 C1144 H1144c . . . 110.3 ? H1144a C1144 H1144b . . . 109.0 ? H1144a C1144 H1144c . . . 108.1 ? H1144b C1144 H1144c . . . 106.2 ? C114 C115 C116 . . . 122.8(6) ? C114 C115 H115 . . . 119.0 ? C116 C115 H115 . . . 118.1 ? C111 C116 C115 . . . 118.0(6) ? C111 C116 C11 . . . 120.3(6) ? C115 C116 C11 . . . 121.4(6) ? C116 C11 C142 . . . 110.9(6) ? C116 C11 H11a . . . 109.3 ? C116 C11 H11b . . . 109.5 ? C142 C11 H11a . . . 109.5 ? C142 C11 H11b . . . 110.3 ? H11a C11 H11b . . . 107.4 ? C121 O121 C1211 . . . 114.4(5) ? O121 C121 C122 . . . 119.6(6) ? O121 C121 C126 . . . 119.3(7) ? C122 C121 C126 . . . 121.1(5) ? O121 C1211 C1212 . . . 113.1(7) ? O121 C1211 H1211a . . . 110.1 ? O121 C1211 H1211b . . . 108.7 ? C1212 C1211 H1211a . . . 109.1 ? C1212 C1211 H1211b . . . 109.1 ? H1211a C1211 H1211b . . . 106.7 ? C1211 C1212 O1213 . . . 109.9(9) ? C1211 C1212 H1212a . . . 110.9 ? C1211 C1212 H1212b . . . 111.6 ? O1213 C1212 H1212a . . . 110.4 ? O1213 C1212 H1212b . . . 110.4 ? H1212a C1212 H1212b . . . 103.4 ? C121 C122 C123 . . . 118.6(6) ? C121 C122 C13 . . . 121.3(5) ? C123 C122 C13 . . . 119.9(7) ? C122 C123 C124 . . . 122.3(7) ? C122 C123 H123 . . . 119.6 ? C124 C123 H123 . . . 118.1 ? C123 C124 C1241 . . . 121.9(7) ? C123 C124 C125 . . . 116.9(5) ? C1241 C124 C125 . . . 121.2(6) ? C124 C1241 C1242 . . . 107.6(6) ? C124 C1241 C1243 . . . 112.6(7) ? C124 C1241 C1244 . . . 111.2(7) ? C1242 C1241 C1243 . . . 106.9(9) ? C1242 C1241 C1244 . . . 108.2(8) ? C1243 C1241 C1244 . . . 110.1(8) ? C1241 C1242 H1242a . . . 111.7 ? C1241 C1242 H1242b . . . 112.3 ? C1241 C1242 H1242c . . . 109.4 ? H1242a C1242 H1242b . . . 109.2 ? H1242a C1242 H1242c . . . 106.8 ? H1242b C1242 H1242c . . . 107.2 ? C1241 C1243 H1243a . . . 110.9 ? C1241 C1243 H1243b . . . 110.9 ? C1241 C1243 H1243c . . . 110.4 ? H1243a C1243 H1243b . . . 108.9 ? H1243a C1243 H1243c . . . 107.7 ? H1243b C1243 H1243c . . . 107.9 ? C1241 C1244 H1244a . . . 109.9 ? C1241 C1244 H1244b . . . 110.3 ? C1241 C1244 H1244c . . . 110.5 ? H1244a C1244 H1244b . . . 108.4 ? H1244a C1244 H1244c . . . 108.0 ? H1244b C1244 H1244c . . . 109.7 ? C124 C125 C126 . . . 123.2(6) ? C124 C125 H125 . . . 117.6 ? C126 C125 H125 . . . 119.1 ? C121 C126 C125 . . . 117.7(7) ? C121 C126 C12 . . . 122.1(5) ? C125 C126 C12 . . . 120.0(6) ? C112 C12 C126 . . . 110.0(6) ? C112 C12 H12a . . . 109.8 ? C112 C12 H12b . . . 109.6 ? C126 C12 H12a . . . 110.5 ? C126 C12 H12b . . . 110.0 ? H12a C12 H12b . . . 106.9 ? C131 O131 C1311 . . . 113.9(6) ? O131 C131 C132 . . . 119.6(6) ? O131 C131 C136 . . . 119.2(6) ? C132 C131 C136 . . . 121.1(6) ? O131 C1311 C1312 . . . 113.2(6) ? O131 C1311 H1311a . . . 109.9 ? O131 C1311 H1311b . . . 109.0 ? C1312 C1311 H1311a . . . 109.7 ? C1312 C1311 H1311b . . . 108.3 ? H1311a C1311 H1311b . . . 106.6 ? C1311 C1312 O1313 . . . 115.5(9) ? C1311 C1312 H1312a . . . 108.7 ? C1311 C1312 H1312b . . . 108.4 ? O1313 C1312 H1312a . . . 110.0 ? O1313 C1312 H1312b . . . 109.8 ? H1312a C1312 H1312b . . . 103.8 ? C131 C132 C133 . . . 118.1(6) ? C131 C132 C14 . . . 120.3(6) ? C133 C132 C14 . . . 121.2(5) ? C132 C133 C134 . . . 122.9(6) ? C132 C133 H133 . . . 118.5 ? C134 C133 H133 . . . 118.5 ? C133 C134 C1341 . . . 120.3(6) ? C133 C134 C135 . . . 117.1(6) ? C1341 C134 C135 . . . 122.5(6) ? C134 C1341 C1342 . . . 109.9(5) ? C134 C1341 C1343 . . . 112.8(6) ? C134 C1341 C1344 . . . 109.3(7) ? C1342 C1341 C1343 . . . 109.2(8) ? C1342 C1341 C1344 . . . 109.2(7) ? C1343 C1341 C1344 . . . 106.4(6) ? C1341 C1342 H1342a . . . 111.2 ? C1341 C1342 H1342b . . . 111.3 ? C1341 C1342 H1342c . . . 109.4 ? H1342a C1342 H1342b . . . 109.6 ? H1342a C1342 H1342c . . . 107.5 ? H1342b C1342 H1342c . . . 107.7 ? C1341 C1343 H1343a . . . 110.7 ? C1341 C1343 H1343b . . . 109.7 ? C1341 C1343 H1343c . . . 112.0 ? H1343a C1343 H1343b . . . 106.8 ? H1343a C1343 H1343c . . . 109.2 ? H1343b C1343 H1343c . . . 108.4 ? C1341 C1344 H1344a . . . 111.6 ? C1341 C1344 H1344b . . . 110.1 ? C1341 C1344 H1344c . . . 110.7 ? H1344a C1344 H1344b . . . 108.1 ? H1344a C1344 H1344c . . . 109.2 ? H1344b C1344 H1344c . . . 107.0 ? C134 C135 C136 . . . 122.4(6) ? C134 C135 H135 . . . 119.4 ? C136 C135 H135 . . . 118.2 ? C131 C136 C135 . . . 118.1(6) ? C131 C136 C13 . . . 121.0(6) ? C135 C136 C13 . . . 120.4(6) ? C122 C13 C136 . . . 109.4(5) ? C122 C13 H13a . . . 109.2 ? C122 C13 H13b . . . 109.4 ? C136 C13 H13a . . . 110.3 ? C136 C13 H13b . . . 110.0 ? H13a C13 H13b . . . 108.5 ? C141 O141 C1411 . . . 112.4(4) ? O141 C141 C142 . . . 119.2(6) ? O141 C141 C146 . . . 120.2(5) ? C142 C141 C146 . . . 120.6(5) ? O141 C1411 C1412 . . . 104.9(6) ? O141 C1411 H1411a . . . 110.7 ? O141 C1411 H1411b . . . 111.5 ? C1412 C1411 H1411a . . . 115.2 ? C1412 C1411 H1411b . . . 109.2 ? H1411a C1411 H1411b . . . 105.5 ? C1411 C1412 O1413 . . . 97.7(12) ? C1411 C1412 H1412a . . . 114.1 ? C1411 C1412 H1412b . . . 113.0 ? O1413 C1412 H1412a . . . 113.5 ? O1413 C1412 H1412b . . . 113.5 ? H1412a C1412 H1412b . . . 105.4 ? C11 C142 C141 . . . 122.9(5) ? C11 C142 C143 . . . 118.6(6) ? C141 C142 C143 . . . 118.4(7) ? C142 C143 C144 . . . 122.8(6) ? C142 C143 H143 . . . 118.5 ? C144 C143 H143 . . . 118.6 ? C143 C144 C1441 . . . 121.6(6) ? C143 C144 C145 . . . 117.2(5) ? C1441 C144 C145 . . . 121.2(6) ? C144 C1441 C1442 . . . 108.4(5) ? C144 C1441 C1443 . . . 112.6(6) ? C144 C1441 C1444 . . . 109.9(6) ? C1442 C1441 C1443 . . . 110.0(6) ? C1442 C1441 C1444 . . . 108.6(7) ? C1443 C1441 C1444 . . . 107.3(6) ? C1441 C1442 H1442a . . . 111.2 ? C1441 C1442 H1442b . . . 110.6 ? C1441 C1442 H1442c . . . 111.7 ? H1442a C1442 H1442b . . . 107.3 ? H1442a C1442 H1442c . . . 108.2 ? H1442b C1442 H1442c . . . 107.6 ? C1441 C1443 H1443a . . . 110.9 ? C1441 C1443 H1443b . . . 111.4 ? C1441 C1443 H1443c . . . 111.2 ? H1443a C1443 H1443b . . . 107.5 ? H1443a C1443 H1443c . . . 107.5 ? H1443b C1443 H1443c . . . 108.2 ? C1441 C1444 H1444a . . . 109.4 ? C1441 C1444 H1444b . . . 109.0 ? C1441 C1444 H1444c . . . 110.8 ? H1444a C1444 H1444b . . . 107.6 ? H1444a C1444 H1444c . . . 110.5 ? H1444b C1444 H1444c . . . 109.4 ? C144 C145 C146 . . . 122.6(7) ? C144 C145 H145 . . . 118.9 ? C146 C145 H145 . . . 118.4 ? C141 C146 C145 . . . 118.1(6) ? C141 C146 C14 . . . 122.4(5) ? C145 C146 C14 . . . 119.4(6) ? C132 C14 C146 . . . 110.3(5) ? C132 C14 H14a . . . 110.4 ? C132 C14 H14b . . . 110.2 ? C146 C14 H14a . . . 109.8 ? C146 C14 H14b . . . 109.2 ? H14a C14 H14b . . . 106.9 ? C211 O211 C2111 . . . 113.7(5) ? O211 C211 C212 . . . 121.0(6) ? O211 C211 C216 . . . 117.9(6) ? C212 C211 C216 . . . 121.0(6) ? O211 C2111 C2112 . . . 108.9(6) ? O211 C2111 H2111a . . . 110.7 ? O211 C2111 H2111b . . . 109.8 ? C2112 C2111 H2111a . . . 110.4 ? C2112 C2111 H2111b . . . 110.0 ? H2111a C2111 H2111b . . . 107.0 ? C2111 C2112 O2113 . . . 110.0(8) ? C2111 C2112 H2112a . . . 111.3 ? C2111 C2112 H2112b . . . 109.9 ? O2113 C2112 H2112a . . . 110.4 ? O2113 C2112 H2112b . . . 110.2 ? H2112a C2112 H2112b . . . 104.8 ? C211 C212 C213 . . . 118.4(6) ? C211 C212 C22 . . . 119.6(6) ? C213 C212 C22 . . . 121.8(6) ? C212 C213 C214 . . . 122.7(6) ? C212 C213 H213 . . . 118.3 ? C214 C213 H213 . . . 119.0 ? C213 C214 C2141 . . . 120.8(6) ? C213 C214 C215 . . . 117.3(6) ? C2141 C214 C215 . . . 121.9(7) ? C214 C2141 C2142 . . . 111.9(9) ? C214 C2141 C2144 . . . 107.8(7) ? C214 C2141 C2143 . . . 112.6(7) ? C2142 C2141 C2144 . . . 107.8(7) ? C2142 C2141 C2143 . . . 108.0(8) ? C2144 C2141 C2143 . . . 108.5(11) ? C2141 C2142 H2142a . . . 111.5 ? C2141 C2142 H2142b . . . 111.2 ? C2141 C2142 H2142c . . . 110.4 ? H2142a C2142 H2142b . . . 107.3 ? H2142a C2142 H2142c . . . 108.0 ? H2142b C2142 H2142c . . . 108.4 ? C2141 C2144 H2144a . . . 113.3 ? C2141 C2144 H2144b . . . 115.2 ? C2141 C2144 H2144c . . . 110.2 ? H2144a C2144 H2144b . . . 108.8 ? H2144a C2144 H2144c . . . 103.0 ? H2144b C2144 H2144c . . . 105.4 ? C2141 C2143 H2143a . . . 111.6 ? C2141 C2143 H2143b . . . 106.4 ? C2141 C2143 H2143c . . . 112.1 ? H2143a C2143 H2143b . . . 106.5 ? H2143a C2143 H2143c . . . 112 ? H2143b C2143 H2143c . . . 107.5 ? C214 C215 C216 . . . 122.4(7) ? C214 C215 H215 . . . 119.7 ? C216 C215 H215 . . . 117.9 ? C211 C216 C215 . . . 118.1(6) ? C211 C216 C21 . . . 119.3(6) ? C215 C216 C21 . . . 122.3(7) ? C216 C21 C242 . . . 109.5(4) ? C216 C21 H21a . . . 110.2 ? C216 C21 H21b . . . 110.4 ? C242 C21 H21a . . . 109.8 ? C242 C21 H21b . . . 110.1 ? H21a C21 H21b . . . 106.9 ? C221 O221 C2211 . . . 112.7(4) ? O221 C221 C222 . . . 119.7(5) ? O221 C221 C226 . . . 119.3(5) ? C222 C221 C226 . . . 121.0(5) ? O221 C2211 C2212 . . . 109.1(6) ? O221 C2211 H2211a . . . 111.6 ? O221 C2211 H2211b . . . 110.2 ? C2212 C2211 H2211a . . . 109.7 ? C2212 C2211 H2211b . . . 109.4 ? H2211a C2211 H2211b . . . 106.8 ? C2211 C2212 O2213 . . . 113.8(8) ? C2211 C2212 H2212a . . . 109.0 ? C2211 C2212 H2212b . . . 110.6 ? O2213 C2212 H2212a . . . 108.8 ? O2213 C2212 H2212b . . . 110.2 ? H2212a C2212 H2212b . . . 103.9 ? C221 C222 C223 . . . 117.5(5) ? C221 C222 C23 . . . 122.5(5) ? C223 C222 C23 . . . 120.0(5) ? C222 C223 C224 . . . 123.1(5) ? C222 C223 H223 . . . 117.9 ? C224 C223 H223 . . . 119.0 ? C223 C224 C2241 . . . 121.9(5) ? C223 C224 C225 . . . 116.8(5) ? C2241 C224 C225 . . . 121.3(5) ? C224 C2241 C2242 . . . 108.1(7) ? C224 C2241 C2243 . . . 112.9(5) ? C224 C2241 C2244 . . . 111.9(6) ? C2242 C2241 C2243 . . . 109.5(8) ? C2242 C2241 C2244 . . . 106.4(8) ? C2243 C2241 C2244 . . . 107.9(9) ? C2241 C2242 H2242a . . . 110.8 ? C2241 C2242 H2242b . . . 107.7 ? C2241 C2242 H2242c . . . 109.4 ? H2242a C2242 H2242b . . . 109.3 ? H2242a C2242 H2242c . . . 111.3 ? H2242b C2242 H2242c . . . 108.2 ? C2241 C2243 H2243a . . . 111.9 ? C2241 C2243 H2243b . . . 109.4 ? C2241 C2243 H2243c . . . 112.0 ? H2243a C2243 H2243b . . . 106.5 ? H2243a C2243 H2243c . . . 109.7 ? H2243b C2243 H2243c . . . 107.0 ? C2241 C2244 H2244a . . . 111.5 ? C2241 C2244 H2244b . . . 111.5 ? C2241 C2244 H2244c . . . 109.0 ? H2244a C2244 H2244b . . . 109.8 ? H2244a C2244 H2244c . . . 107.3 ? H2244b C2244 H2244c . . . 107.7 ? C224 C225 C226 . . . 122.3(6) ? C224 C225 H225 . . . 119.1 ? C226 C225 H225 . . . 118.5 ? C221 C226 C225 . . . 119.0(5) ? C221 C226 C22 . . . 122.2(5) ? C225 C226 C22 . . . 118.7(5) ? C212 C22 C226 . . . 111.3(6) ? C212 C22 H22a . . . 110.3 ? C212 C22 H22b . . . 109.2 ? C226 C22 H22a . . . 109.2 ? C226 C22 H22b . . . 109.3 ? H22a C22 H22b . . . 107.5 ? C231 O231 C2311 . . . 113.4(5) ? O231 C231 C232 . . . 119.7(5) ? O231 C231 C236 . . . 119.2(6) ? C232 C231 C236 . . . 121.0(5) ? O231 C2311 C2312 . . . 114.0(6) ? O231 C2311 H2311a . . . 109.8 ? O231 C2311 H2311b . . . 109.9 ? C2312 C2311 H2311a . . . 107.1 ? C2312 C2311 H2311b . . . 108.3 ? H2311a C2311 H2311b . . . 107.5 ? C2311 C2312 O2313 . . . 114.1(7) ? C2311 C2312 H2312a . . . 110.1 ? C2311 C2312 H2312b . . . 109.9 ? O2313 C2312 H2312a . . . 108.8 ? O2313 C2312 H2312b . . . 108.8 ? H2312a C2312 H2312b . . . 104.8 ? C231 C232 C233 . . . 119.0(5) ? C231 C232 C24 . . . 121.7(5) ? C233 C232 C24 . . . 119.0(6) ? C232 C233 C234 . . . 122.1(7) ? C232 C233 H233 . . . 119.0 ? C234 C233 H233 . . . 118.8 ? C233 C234 C2341 . . . 123.4(7) ? C233 C234 C235 . . . 117.0(5) ? C2341 C234 C235 . . . 119.7(5) ? C234 C2341 C2342 . . . 109.7(6) ? C234 C2341 C2343 . . . 112.0(5) ? C234 C2341 C2344 . . . 109.4(5) ? C2342 C2341 C2343 . . . 108.9(6) ? C2342 C2341 C2344 . . . 109.4(5) ? C2343 C2341 C2344 . . . 107.5(6) ? C2341 C2342 H2342a . . . 111.6 ? C2341 C2342 H2342b . . . 109.8 ? C2341 C2342 H2342c . . . 110.1 ? H2342a C2342 H2342b . . . 108.9 ? H2342a C2342 H2342c . . . 109.5 ? H2342b C2342 H2342c . . . 106.8 ? C2341 C2343 H2343a . . . 111.2 ? C2341 C2343 H2343b . . . 111.3 ? C2341 C2343 H2343c . . . 110.0 ? H2343a C2343 H2343b . . . 109.2 ? H2343a C2343 H2343c . . . 107.5 ? H2343b C2343 H2343c . . . 107.4 ? C2341 C2344 H2344a . . . 111.0 ? C2341 C2344 H2344b . . . 111.2 ? C2341 C2344 H2344c . . . 110.4 ? H2344a C2344 H2344b . . . 108.7 ? H2344a C2344 H2344c . . . 107.7 ? H2344b C2344 H2344c . . . 107.7 ? C234 C235 C236 . . . 122.4(5) ? C234 C235 H235 . . . 118.7 ? C236 C235 H235 . . . 118.9 ? C231 C236 C235 . . . 118.3(6) ? C231 C236 C23 . . . 121.3(5) ? C235 C236 C23 . . . 120.0(5) ? C222 C23 C236 . . . 109.6(6) ? C222 C23 H23a . . . 110.4 ? C222 C23 H23b . . . 110.1 ? C236 C23 H23a . . . 109.8 ? C236 C23 H23b . . . 109.6 ? H23a C23 H23b . . . 107.4 ? C241 O241 C2411 . . . 113.9(6) ? O241 C241 C242 . . . 119.8(5) ? O241 C241 C246 . . . 119.2(5) ? C242 C241 C246 . . . 120.9(6) ? O241 C2411 C2412 . . . 113.1(6) ? O241 C2411 H2411a . . . 109.0 ? O241 C2411 H2411b . . . 110.4 ? C2412 C2411 H2411a . . . 108.0 ? C2412 C2411 H2411b . . . 109.9 ? H2411a C2411 H2411b . . . 106.1 ? C2411 C2412 O2413 . . . 109.4(7) ? C2411 C2412 H2412a . . . 110.3 ? C2411 C2412 H2412b . . . 109.8 ? O2413 C2412 H2412a . . . 111.0 ? O2413 C2412 H2412b . . . 109.8 ? H2412a C2412 H2412b . . . 106.5 ? C21 C242 C241 . . . 122.5(6) ? C21 C242 C243 . . . 118.5(6) ? C241 C242 C243 . . . 118.9(6) ? C242 C243 C244 . . . 122.6(6) ? C242 C243 H243 . . . 119.5 ? C244 C243 H243 . . . 117.9 ? C243 C244 C2441 . . . 122.7(6) ? C243 C244 C245 . . . 116.2(6) ? C2441 C244 C245 . . . 121.1(6) ? C244 C2441 C2442 . . . 109.4(7) ? C244 C2441 C2443 . . . 110.9(7) ? C244 C2441 C2444 . . . 112.2(7) ? C2442 C2441 C2443 . . . 108.7(10) ? C2442 C2441 C2444 . . . 107.4(10) ? C2443 C2441 C2444 . . . 108.1(9) ? C2441 C2442 H2442a . . . 111.5 ? C2441 C2442 H2442b . . . 111.7 ? C2441 C2442 H2442c . . . 110.4 ? H2442a C2442 H2442b . . . 109 ? H2442a C2442 H2442c . . . 107.2 ? H2442b C2442 H2442c . . . 107.1 ? C2441 C2443 H2443a . . . 110.1 ? C2441 C2443 H2443b . . . 110.6 ? C2441 C2443 H2443c . . . 110.6 ? H2443a C2443 H2443b . . . 108.2 ? H2443a C2443 H2443c . . . 108.5 ? H2443b C2443 H2443c . . . 108.8 ? C2441 C2444 H2444a . . . 110.7 ? C2441 C2444 H2444b . . . 109.4 ? C2441 C2444 H2444c . . . 111.4 ? H2444a C2444 H2444b . . . 107.4 ? H2444a C2444 H2444c . . . 109.7 ? H2444b C2444 H2444c . . . 108.1 ? C244 C245 C246 . . . 122.4(6) ? C244 C245 H245 . . . 118.3 ? C246 C245 H245 . . . 119.3 ? C241 C246 C245 . . . 118.9(6) ? C241 C246 C24 . . . 122.3(6) ? C245 C246 C24 . . . 118.4(5) ? C232 C24 C246 . . . 110.3(5) ? C232 C24 H24a . . . 109.6 ? C232 C24 H24b . . . 110.6 ? C246 C24 H24a . . . 108.8 ? C246 C24 H24b . . . 109.9 ? H24a C24 H24b . . . 107.7 ? C311 O311 C3111 . . . 110.2(5) ? O311 C311 C312 . . . 119.9(7) ? O311 C311 C316 . . . 119.2(6) ? C312 C311 C316 . . . 120.8(8) ? O311 C3111 C3112 . . . 106.0(6) ? O311 C3111 H3111a . . . 112.5 ? O311 C3111 H3111b . . . 111.6 ? C3112 C3111 H3111a . . . 109.7 ? C3112 C3111 H3111b . . . 109.3 ? H3111a C3111 H3111b . . . 107.7 ? C3111 C3112 O3113 . . . 111.2(9) ? C3111 C3112 H3112a . . . 110.7 ? C3111 C3112 H3112b . . . 109.6 ? O3113 C3112 H3112a . . . 110.6 ? O3113 C3112 H3112b . . . 109.0 ? H3112a C3112 H3112b . . . 105.6 ? C311 C312 C313 . . . 119.3(7) ? C311 C312 C32 . . . 120.3(8) ? C313 C312 C32 . . . 120.2(7) ? C312 C313 C314 . . . 121.6(7) ? C312 C313 H313 . . . 120.0 ? C314 C313 H313 . . . 118.3 ? C313 C314 C3141 . . . 120.6(6) ? C313 C314 C315 . . . 117.3(7) ? C3141 C314 C315 . . . 122.0(6) ? C314 C3141 C3142 . . . 111.4(6) ? C314 C3141 C3143 . . . 111.1(7) ? C314 C3141 C3144 . . . 107.5(6) ? C3142 C3141 C3143 . . . 107.8(6) ? C3142 C3141 C3144 . . . 109.6(7) ? C3143 C3141 C3144 . . . 109.4(6) ? C3141 C3142 H3142a . . . 112.3 ? C3141 C3142 H3142b . . . 110.4 ? C3141 C3142 H3142c . . . 112.4 ? H3142a C3142 H3142b . . . 106.3 ? H3142a C3142 H3142c . . . 108.6 ? H3142b C3142 H3142c . . . 106.5 ? C3141 C3143 H3143a . . . 110.5 ? C3141 C3143 H3143b . . . 109.9 ? C3141 C3143 H3143c . . . 110.7 ? H3143a C3143 H3143b . . . 107.9 ? H3143a C3143 H3143c . . . 109.4 ? H3143b C3143 H3143c . . . 108.5 ? C3141 C3144 H3144a . . . 111.0 ? C3141 C3144 H3144b . . . 110.9 ? C3141 C3144 H3144c . . . 110.7 ? H3144a C3144 H3144b . . . 108.3 ? H3144a C3144 H3144c . . . 107.9 ? H3144b C3144 H3144c . . . 107.9 ? C314 C315 C316 . . . 122.6(6) ? C314 C315 H315 . . . 117.7 ? C316 C315 H315 . . . 119.7 ? C311 C316 C315 . . . 118.3(6) ? C311 C316 C31 . . . 119.4(7) ? C315 C316 C31 . . . 122.2(6) ? C316 C31 C342 . . . 110.6(5) ? C316 C31 H31a . . . 110.5 ? C316 C31 H31b . . . 110.9 ? C342 C31 H31a . . . 109.4 ? C342 C31 H31b . . . 109.0 ? H31a C31 H31b . . . 106.5 ? C321 O321 C3211 . . . 111.1(5) ? O321 C321 C322 . . . 120.0(7) ? O321 C321 C326 . . . 119.7(5) ? C322 C321 C326 . . . 120.3(7) ? O321 C3211 C3212 . . . 111.1(7) ? O321 C3211 H3211a . . . 109.3 ? O321 C3211 H3211b . . . 110.4 ? C3212 C3211 H3211a . . . 109.6 ? C3212 C3211 H3211b . . . 110.8 ? H3211a C3211 H3211b . . . 105.5 ? C3211 C3212 O3213 . . . 104.7(6) ? C3211 C3212 H3212a . . . 109.8 ? C3211 C3212 H3212b . . . 111.2 ? O3213 C3212 H3212a . . . 113.0 ? O3213 C3212 H3212b . . . 114.4 ? H3212a C3212 H3212b . . . 103.9 ? C321 C322 C323 . . . 118.4(7) ? C321 C322 C33 . . . 122.2(6) ? C323 C322 C33 . . . 119.3(5) ? C322 C323 C324 . . . 123.0(6) ? C322 C323 H323 . . . 119.0 ? C324 C323 H323 . . . 118.0 ? C323 C324 C3241 . . . 122.5(6) ? C323 C324 C325 . . . 116.9(8) ? C3241 C324 C325 . . . 120.6(8) ? C324 C3241 C3242 . . . 108.3(8) ? C324 C3241 C3243 . . . 109.8(7) ? C324 C3241 C3244 . . . 111.5(9) ? C3242 C3241 C3243 . . . 109.1(10) ? C3242 C3241 C3244 . . . 108.2(8) ? C3243 C3241 C3244 . . . 109.9(9) ? C3241 C3242 H3242a . . . 111.9 ? C3241 C3242 H3242b . . . 110.7 ? C3241 C3242 H3242c . . . 110.2 ? H3242a C3242 H3242b . . . 108.3 ? H3242a C3242 H3242c . . . 108.5 ? H3242b C3242 H3242c . . . 107.0 ? C3241 C3243 H3243a . . . 113.0 ? C3241 C3243 H3243b . . . 111.1 ? C3241 C3243 H3243c . . . 111.1 ? H3243a C3243 H3243b . . . 107.6 ? H3243a C3243 H3243c . . . 107.6 ? H3243b C3243 H3243c . . . 106.2 ? C3241 C3244 H3244a . . . 111.3 ? C3241 C3244 H3244b . . . 109.6 ? C3241 C3244 H3244c . . . 110.4 ? H3244a C3244 H3244b . . . 108.8 ? H3244a C3244 H3244c . . . 109.0 ? H3244b C3244 H3244c . . . 107.7 ? C324 C325 C326 . . . 122.7(9) ? C324 C325 H325 . . . 119.5 ? C326 C325 H325 . . . 117.8 ? C321 C326 C325 . . . 118.5(6) ? C321 C326 C32 . . . 120.7(7) ? C325 C326 C32 . . . 120.7(8) ? C312 C32 C326 . . . 110.8(6) ? C312 C32 H32a . . . 108.8 ? C312 C32 H32b . . . 111.0 ? C326 C32 H32a . . . 109.0 ? C326 C32 H32b . . . 109.9 ? H32a C32 H32b . . . 107.2 ? C331 O331 C3311 . . . 112.4(5) ? O331 C331 C332 . . . 118.8(5) ? O331 C331 C336 . . . 119.8(5) ? C332 C331 C336 . . . 121.3(5) ? O331 C3311 C3312 . . . 112.4(7) ? O331 C3311 H3311a . . . 108.3 ? O331 C3311 H3311b . . . 108.7 ? C3312 C3311 H3311a . . . 109.2 ? C3312 C3311 H3311b . . . 110.3 ? H3311a C3311 H3311b . . . 107.9 ? C3311 C3312 O3313 . . . 115.2(7) ? C3311 C3312 H3312a . . . 108.6 ? C3311 C3312 H3312b . . . 108.7 ? O3313 C3312 H3312a . . . 109.5 ? O3313 C3312 H3312b . . . 109.4 ? H3312a C3312 H3312b . . . 105.0 ? C331 C332 C333 . . . 117.9(5) ? C331 C332 C34 . . . 121.5(4) ? C333 C332 C34 . . . 120.3(5) ? C332 C333 C334 . . . 122.5(5) ? C332 C333 H333 . . . 119.1 ? C334 C333 H333 . . . 118.4 ? C333 C334 C3341 . . . 119.8(5) ? C333 C334 C335 . . . 116.7(4) ? C3341 C334 C335 . . . 123.5(5) ? C334 C3341 C3342 . . . 109.4(5) ? C334 C3341 C3343 . . . 112.6(5) ? C334 C3341 C3344 . . . 109.5(5) ? C3342 C3341 C3343 . . . 107.8(6) ? C3342 C3341 C3344 . . . 109.3(6) ? C3343 C3341 C3344 . . . 108.2(6) ? C3341 C3342 H3342a . . . 112.5 ? C3341 C3342 H3342b . . . 110.4 ? C3341 C3342 H3342c . . . 111.1 ? H3342a C3342 H3342b . . . 107.8 ? H3342a C3342 H3342c . . . 108.3 ? H3342b C3342 H3342c . . . 106.6 ? C3341 C3343 H3343a . . . 110.6 ? C3341 C3343 H3343b . . . 110.3 ? C3341 C3343 H3343c . . . 110.0 ? H3343a C3343 H3343b . . . 109.2 ? H3343a C3343 H3343c . . . 108.4 ? H3343b C3343 H3343c . . . 108.3 ? C3341 C3344 H3344a . . . 110.7 ? C3341 C3344 H3344b . . . 109.8 ? C3341 C3344 H3344c . . . 109.4 ? H3344a C3344 H3344b . . . 109.1 ? H3344a C3344 H3344c . . . 109.4 ? H3344b C3344 H3344c . . . 108.4 ? C334 C335 C336 . . . 123.2(5) ? C334 C335 H335 . . . 118.2 ? C336 C335 H335 . . . 118.6 ? C331 C336 C335 . . . 118.0(5) ? C331 C336 C33 . . . 122.1(4) ? C335 C336 C33 . . . 119.5(5) ? C322 C33 C336 . . . 109.1(6) ? C322 C33 H33a . . . 109.9 ? C322 C33 H33b . . . 110.8 ? C336 C33 H33a . . . 109.5 ? C336 C33 H33b . . . 110.6 ? H33a C33 H33b . . . 106.9 ? C341 O341 C3411 . . . 111.3(5) ? O341 C341 C342 . . . 119.3(4) ? O341 C341 C346 . . . 118.7(6) ? C342 C341 C346 . . . 122.0(6) ? O341 C3411 C3412 . . . 109.7(7) ? O341 C3411 H3411a . . . 110.4 ? O341 C3411 H3411b . . . 109.6 ? C3412 C3411 H3411a . . . 110.2 ? C3412 C3411 H3411b . . . 110.0 ? H3411a C3411 H3411b . . . 107.0 ? C3411 C3412 O3413 . . . 111.6(8) ? C3411 C3412 H3412a . . . 109.2 ? C3411 C3412 H3412b . . . 110.8 ? O3413 C3412 H3412a . . . 109.6 ? O3413 C3412 H3412b . . . 110.7 ? H3412a C3412 H3412b . . . 104.7 ? C31 C342 C341 . . . 122.5(6) ? C31 C342 C343 . . . 120.0(6) ? C341 C342 C343 . . . 117.4(5) ? C342 C343 C344 . . . 122.4(7) ? C342 C343 H343 . . . 119.4 ? C344 C343 H343 . . . 118.2 ? C343 C344 C3441 . . . 120.7(7) ? C343 C344 C345 . . . 117.9(6) ? C3441 C344 C345 . . . 121.4(5) ? C344 C3441 C3442 . . . 110.3(9) ? C344 C3441 C3443 . . . 111.7(6) ? C344 C3441 C3444 . . . 106.4(8) ? C344 C3441 C3442' . . . 105.3(9) ? C344 C3441 C3443' . . . 113.9(16) ? C344 C3441 C3444' . . . 116.0(14) ? C3442 C3441 C3443 . . . 116.8(13) ? C3442 C3441 C3444 . . . 110.2(10) ? C3443 C3441 C3444 . . . 100.7(9) ? C3442' C3441 C3443' . . . 105.2(15) ? C3442' C3441 C3444' . . . 103.4(18) ? C3443' C3441 C3444' . . . 111.6(17) ? C3441 C3442 H3442a . . . 108.6 ? C3441 C3442 H3442b . . . 109.0 ? C3441 C3442 H3442c . . . 109 ? H3442a C3442 H3442b . . . 110 ? H3442a C3442 H3442c . . . 109.9 ? H3442b C3442 H3442c . . . 110 ? C3441 C3443 H3443a . . . 110.0 ? C3441 C3443 H3443b . . . 107.5 ? C3441 C3443 H3443c . . . 110.9 ? H3443a C3443 H3443b . . . 107.4 ? H3443a C3443 H3443c . . . 112.3 ? H3443b C3443 H3443c . . . 108.5 ? C3441 C3444 H3444a . . . 110.4 ? C3441 C3444 H3444b . . . 108.9 ? C3441 C3444 H3444c . . . 110.2 ? H3444a C3444 H3444b . . . 108.5 ? H3444a C3444 H3444c . . . 110.5 ? H3444b C3444 H3444c . . . 108.2 ? C3441 C3442' H3442'a . . . 106.1 ? C3441 C3442' H3442'b . . . 108 ? C3441 C3442' H3442'c . . . 109 ? H3442'a C3442' H3442'b . . . 110 ? H3442'a C3442' H3442'c . . . 110 ? H3442'b C3442' H3442'c . . . 114 ? C3441 C3443' H3443'a . . . 110 ? C3441 C3443' H3443'b . . . 111 ? C3441 C3443' H3443'c . . . 108 ? H3443'a C3443' H3443'b . . . 112 ? H3443'a C3443' H3443'c . . . 107 ? H3443'b C3443' H3443'c . . . 108 ? C3441 C3444' H3444'a . . . 109 ? C3441 C3444' H3444'b . . . 108 ? C3441 C3444' H3444'c . . . 111 ? H3444'a C3444' H3444'b . . . 108 ? H3444'a C3444' H3444'c . . . 111 ? H3444'b C3444' H3444'c . . . 110 ? C344 C345 C346 . . . 121.9(5) ? C344 C345 H345 . . . 119.2 ? C346 C345 H345 . . . 118.8 ? C341 C346 C345 . . . 118.0(6) ? C341 C346 C34 . . . 122.0(6) ? C345 C346 C34 . . . 119.9(5) ? C332 C34 C346 . . . 109.7(5) ? C332 C34 H34a . . . 110.5 ? C332 C34 H34b . . . 109.5 ? C346 C34 H34a . . . 110.1 ? C346 C34 H34b . . . 109.2 ? H34a C34 H34b . . . 107.8 ? C411 O411 C4111 . . . 111.0(5) ? O411 C411 C412 . . . 119.4(5) ? O411 C411 C416 . . . 118.8(6) ? C412 C411 C416 . . . 121.8(6) ? O411 C4111 C4112 . . . 106.1(6) ? O411 C4111 H4111a . . . 111.6 ? O411 C4111 H4111b . . . 111.6 ? C4112 C4111 H4111a . . . 109.8 ? C4112 C4111 H4111b . . . 110.1 ? H4111a C4111 H4111b . . . 107.5 ? C4111 C4112 O4113 . . . 107.7(9) ? C4111 C4112 H4112a . . . 110.2 ? C4111 C4112 H4112b . . . 112.4 ? O4113 C4112 H4112a . . . 110.0 ? O4113 C4112 H4112b . . . 112.8 ? H4112a C4112 H4112b . . . 103.6 ? C411 C412 C413 . . . 117.5(6) ? C411 C412 C42 . . . 119.9(5) ? C413 C412 C42 . . . 122.5(6) ? C412 C413 C414 . . . 123.0(7) ? C412 C413 H413 . . . 118.1 ? C414 C413 H413 . . . 118.9 ? C413 C414 C4141 . . . 121.5(6) ? C413 C414 C415 . . . 117.6(6) ? C4141 C414 C415 . . . 120.7(5) ? C414 C4141 C4142 . . . 111.2(7) ? C414 C4141 C4143 . . . 107.1(6) ? C414 C4141 C4144 . . . 112.2(5) ? C4142 C4141 C4143 . . . 109.9(5) ? C4142 C4141 C4144 . . . 107.2(6) ? C4143 C4141 C4144 . . . 109.2(7) ? C4141 C4142 H4142a . . . 111.6 ? C4141 C4142 H4142b . . . 111.3 ? C4141 C4142 H4142c . . . 111.2 ? H4142a C4142 H4142b . . . 107.6 ? H4142a C4142 H4142c . . . 107.8 ? H4142b C4142 H4142c . . . 107.1 ? C4141 C4143 H4143a . . . 111.1 ? C4141 C4143 H4143b . . . 111.9 ? C4141 C4143 H4143c . . . 111.8 ? H4143a C4143 H4143b . . . 107.3 ? H4143a C4143 H4143c . . . 106.8 ? H4143b C4143 H4143c . . . 107.7 ? C4141 C4144 H4144a . . . 110.8 ? C4141 C4144 H4144b . . . 110.8 ? C4141 C4144 H4144c . . . 110.0 ? H4144a C4144 H4144b . . . 109.2 ? H4144a C4144 H4144c . . . 108.4 ? H4144b C4144 H4144c . . . 107.7 ? C414 C415 C416 . . . 121.6(6) ? C414 C415 H415 . . . 118.8 ? C416 C415 H415 . . . 119.5 ? C411 C416 C415 . . . 118.4(7) ? C411 C416 C41 . . . 119.7(6) ? C415 C416 C41 . . . 121.7(6) ? C416 C41 C442 . . . 110.6(7) ? C416 C41 H41a . . . 110.3 ? C416 C41 H41b . . . 109.4 ? C442 C41 H41a . . . 110.2 ? C442 C41 H41b . . . 109.1 ? H41a C41 H41b . . . 107.2 ? C421 O421 C4211 . . . 111.2(5) ? O421 C421 C422 . . . 118.6(5) ? O421 C421 C426 . . . 119.6(5) ? C422 C421 C426 . . . 121.8(5) ? O421 C4211 C4212 . . . 108.6(7) ? O421 C4211 H4211a . . . 110.6 ? O421 C4211 H4211b . . . 110.5 ? C4212 C4211 H4211a . . . 110.0 ? C4212 C4211 H4211b . . . 110.0 ? H4211a C4211 H4211b . . . 107.1 ? C4211 C4212 O4213 . . . 112.8(6) ? C4211 C4212 H4212a . . . 109.8 ? C4211 C4212 H4212b . . . 108.2 ? O4213 C4212 H4212a . . . 111.8 ? O4213 C4212 H4212b . . . 109.9 ? H4212a C4212 H4212b . . . 104.0 ? C421 C422 C423 . . . 117.6(6) ? C421 C422 C43 . . . 122.2(5) ? C423 C422 C43 . . . 120.0(5) ? C422 C423 C424 . . . 122.9(6) ? C422 C423 H423 . . . 119.0 ? C424 C423 H423 . . . 118.1 ? C423 C424 C4241 . . . 122.5(6) ? C423 C424 C425 . . . 116.7(6) ? C4241 C424 C425 . . . 120.8(6) ? C424 C4241 C4242 . . . 107.9(6) ? C424 C4241 C4243 . . . 112.9(7) ? C424 C4241 C4244 . . . 112.3(6) ? C4242 C4241 C4243 . . . 108.8(10) ? C4242 C4241 C4244 . . . 105.5(9) ? C4243 C4241 C4244 . . . 109.2(7) ? C4241 C4242 H4242a . . . 111.2 ? C4241 C4242 H4242b . . . 110.0 ? C4241 C4242 H4242c . . . 110.4 ? H4242a C4242 H4242b . . . 108.7 ? H4242a C4242 H4242c . . . 109.0 ? H4242b C4242 H4242c . . . 107.4 ? C4241 C4243 H4243a . . . 111.2 ? C4241 C4243 H4243b . . . 111.9 ? C4241 C4243 H4243c . . . 109.7 ? H4243a C4243 H4243b . . . 109.3 ? H4243a C4243 H4243c . . . 106.9 ? H4243b C4243 H4243c . . . 107.6 ? C4241 C4244 H4244a . . . 112.7 ? C4241 C4244 H4244b . . . 109.3 ? C4241 C4244 H4244c . . . 112.0 ? H4244a C4244 H4244b . . . 106.6 ? H4244a C4244 H4244c . . . 110.0 ? H4244b C4244 H4244c . . . 105.9 ? C424 C425 C426 . . . 122.6(6) ? C424 C425 H425 . . . 117.8 ? C426 C425 H425 . . . 119.6 ? C421 C426 C425 . . . 118.1(6) ? C421 C426 C42 . . . 122.0(5) ? C425 C426 C42 . . . 119.8(5) ? C412 C42 C426 . . . 111.3(4) ? C412 C42 H42a . . . 110.0 ? C412 C42 H42b . . . 110.3 ? C426 C42 H42a . . . 108.7 ? C426 C42 H42b . . . 108.9 ? H42a C42 H42b . . . 107.7 ? C431 O431 C4311 . . . 112.1(5) ? O431 C431 C432 . . . 119.8(6) ? O431 C431 C436 . . . 119.5(5) ? C432 C431 C436 . . . 120.7(5) ? O431 C4311 C4312 . . . 114.0(8) ? O431 C4311 H4311a . . . 109.0 ? O431 C4311 H4311b . . . 108.8 ? C4312 C4311 H4311a . . . 109.1 ? C4312 C4311 H4311b . . . 108.9 ? H4311a C4311 H4311b . . . 106.7 ? C4311 C4312 O4313 . . . 114.5(7) ? C4311 C4312 H4312a . . . 108.5 ? C4311 C4312 H4312b . . . 109.1 ? O4313 C4312 H4312a . . . 109.7 ? O4313 C4312 H4312b . . . 109.6 ? H4312a C4312 H4312b . . . 105.0 ? C431 C432 C433 . . . 118.0(6) ? C431 C432 C44 . . . 121.8(5) ? C433 C432 C44 . . . 119.8(5) ? C432 C433 C434 . . . 123.4(5) ? C432 C433 H433 . . . 118.0 ? C434 C433 H433 . . . 118.6 ? C433 C434 C4341 . . . 123.5(5) ? C433 C434 C435 . . . 116.1(5) ? C4341 C434 C435 . . . 120.4(6) ? C434 C4341 C4342 . . . 109.7(4) ? C434 C4341 C4343 . . . 109.3(5) ? C434 C4341 C4344 . . . 112.1(6) ? C4342 C4341 C4343 . . . 109.4(6) ? C4342 C4341 C4344 . . . 107.9(5) ? C4343 C4341 C4344 . . . 108.2(4) ? C4341 C4342 H4342a . . . 111.2 ? C4341 C4342 H4342b . . . 111.1 ? C4341 C4342 H4342c . . . 111.4 ? H4342a C4342 H4342b . . . 107.5 ? H4342a C4342 H4342c . . . 107.8 ? H4342b C4342 H4342c . . . 107.6 ? C4341 C4343 H4343a . . . 109.9 ? C4341 C4343 H4343b . . . 110.2 ? C4341 C4343 H4343c . . . 109.5 ? H4343a C4343 H4343b . . . 109.5 ? H4343a C4343 H4343c . . . 108.8 ? H4343b C4343 H4343c . . . 109.0 ? C4341 C4344 H4344a . . . 111.3 ? C4341 C4344 H4344b . . . 110.3 ? C4341 C4344 H4344c . . . 110.9 ? H4344a C4344 H4344b . . . 108.0 ? H4344a C4344 H4344c . . . 108.6 ? H4344b C4344 H4344c . . . 107.6 ? C434 C435 C436 . . . 123.1(7) ? C434 C435 H435 . . . 118.3 ? C436 C435 H435 . . . 118.5 ? C431 C436 C435 . . . 118.3(5) ? C431 C436 C43 . . . 122.0(5) ? C435 C436 C43 . . . 119.4(6) ? C422 C43 C436 . . . 110.2(4) ? C422 C43 H43a . . . 109.6 ? C422 C43 H43b . . . 109.8 ? C436 C43 H43a . . . 110.0 ? C436 C43 H43b . . . 110.1 ? H43a C43 H43b . . . 107.1 ? C4411 O441 C441 . . . 110.8(5) ? O441 C4411 C4412 . . . 112.1(6) ? O441 C4411 H4411a . . . 110.4 ? O441 C4411 H4411b . . . 108.7 ? C4412 C4411 H4411a . . . 110.5 ? C4412 C4411 H4411b . . . 109.8 ? H4411a C4411 H4411b . . . 105.2 ? C4411 C4412 O4413 . . . 104.1(8) ? C4411 C4412 H4412a . . . 111.4 ? C4411 C4412 H4412b . . . 114.1 ? O4413 C4412 H4412a . . . 111.6 ? O4413 C4412 H4412b . . . 114.6 ? H4412a C4412 H4412b . . . 101.2 ? O441 C441 C442 . . . 118.5(6) ? O441 C441 C446 . . . 120.6(6) ? C442 C441 C446 . . . 120.9(6) ? C41 C442 C441 . . . 122.5(6) ? C41 C442 C443 . . . 119.9(6) ? C441 C442 C443 . . . 117.5(6) ? C442 C443 C444 . . . 122.6(6) ? C442 C443 H443 . . . 117.8 ? C444 C443 H443 . . . 119.6 ? C443 C444 C4441 . . . 121.6(6) ? C443 C444 C445 . . . 117.5(6) ? C4441 C444 C445 . . . 120.8(6) ? C444 C4441 C4442 . . . 109.9(9) ? C444 C4441 C4443 . . . 111.9(6) ? C444 C4441 C4444 . . . 110.5(6) ? C4442 C4441 C4443 . . . 107.4(9) ? C4442 C4441 C4444 . . . 111.4(10) ? C4443 C4441 C4444 . . . 105.6(10) ? C4441 C4442 H4442a . . . 113.2 ? C4441 C4442 H4442b . . . 113.4 ? C4441 C4442 H4442c . . . 109.5 ? H4442a C4442 H4442b . . . 109.9 ? H4442a C4442 H4442c . . . 105.3 ? H4442b C4442 H4442c . . . 104.9 ? C4441 C4443 H4443a . . . 110.7 ? C4441 C4443 H4443b . . . 109.0 ? C4441 C4443 H4443c . . . 112.0 ? H4443a C4443 H4443b . . . 106.9 ? H4443a C4443 H4443c . . . 110.2 ? H4443b C4443 H4443c . . . 107.8 ? C4441 C4444 H4444a . . . 113.5 ? C4441 C4444 H4444b . . . 113.8 ? C4441 C4444 H4444c . . . 109.4 ? H4444a C4444 H4444b . . . 110.0 ? H4444a C4444 H4444c . . . 104.7 ? H4444b C4444 H4444c . . . 104.7 ? C444 C445 C446 . . . 123.0(6) ? C444 C445 H445 . . . 118.5 ? C446 C445 H445 . . . 118.5 ? C441 C446 C445 . . . 118.5(6) ? C441 C446 C44 . . . 121.4(5) ? C445 C446 C44 . . . 119.9(6) ? C432 C44 C446 . . . 108.7(6) ? C432 C44 H44a . . . 109.0 ? C432 C44 H44b . . . 110.4 ? C446 C44 H44a . . . 110.1 ? C446 C44 H44b . . . 111.4 ? H44a C44 H44b . . . 107.2 ? C1011 C101 C102 . . . 119.9(10) ? C1011 C101 C106 . . . 120.0(9) ? C102 C101 C106 . . . 120.1(8) ? C101 C1011 H1011a . . . 106.0 ? C101 C1011 H1011b . . . 110.3 ? C101 C1011 H1011c . . . 110.3 ? H1011a C1011 H1011b . . . 110 ? H1011a C1011 H1011c . . . 110.3 ? H1011b C1011 H1011c . . . 109.4 ? C101 C102 C103 . . . 120.0(9) ? C101 C102 H102 . . . 120.0 ? C103 C102 H102 . . . 120.0 ? C102 C103 C104 . . . 120.1(9) ? C102 C103 H103 . . . 120.0 ? C104 C103 H103 . . . 120.0 ? C103 C104 C105 . . . 119.9(10) ? C103 C104 H104 . . . 120.0 ? C105 C104 H104 . . . 120.1 ? C104 C105 C106 . . . 120.0(10) ? C104 C105 H105 . . . 120.0 ? C106 C105 H105 . . . 120.0 ? C101 C106 C105 . . . 120.0(8) ? C101 C106 H106 . . . 120.0 ? C105 C106 H106 . . . 120.0 ? C1011' C101' C102' . . . 120.0(18) ? C1011' C101' C106' . . . 120.0(16) ? C102' C101' C106' . . . 120.0(17) ? H1011'a C1011' H1011'b . . . 110 ? H1011'a C1011' H1011'c . . . 109 ? H1011'b C1011' H1011'c . . . 109 ? C101' C102' C103' . . . 119.9(17) ? C101' C102' H102' . . . 120 ? C103' C102' H102' . . . 120 ? C102' C103' C104' . . . 120.1(16) ? C102' C103' H103' . . . 120 ? C104' C103' H103' . . . 120 ? C103' C104' C105' . . . 120(2) ? C103' C104' H104' . . . 120 ? C105' C104' H104' . . . 120 ? C104' C105' C106' . . . 120.1(19) ? C104' C105' H105' . . . 120 ? C106' C105' H105' . . . 120 ? C101' C106' C105' . . . 120.0(15) ? C101' C106' H106' . . . 120 ? C105' C106' H106' . . . 120 ? C2011 C201 C202 . . . 120.0(11) ? C2011 C201 C206 . . . 120.0(10) ? C202 C201 C206 . . . 120.1(9) ? C201 C2011 H2011a . . . 112.5 ? C201 C2011 H2011b . . . 109 ? C201 C2011 H2011c . . . 108.7 ? H2011a C2011 H2011b . . . 109 ? H2011a C2011 H2011c . . . 109 ? H2011b C2011 H2011c . . . 109 ? C201 C202 C203 . . . 119.9(9) ? C201 C202 H202 . . . 120.1 ? C203 C202 H202 . . . 120.1 ? C202 C203 C204 . . . 120.1(9) ? C202 C203 H203 . . . 120.0 ? C204 C203 H203 . . . 120 ? C203 C204 C205 . . . 120.0(12) ? C203 C204 H204 . . . 120 ? C205 C204 H204 . . . 120 ? C204 C205 C206 . . . 120.0(11) ? C204 C205 H205 . . . 120.0 ? C206 C205 H205 . . . 120.0 ? C201 C206 C205 . . . 120.0(8) ? C201 C206 H206 . . . 120.0 ? C2011' C201' C202' . . . 120.0(19) ? C2011' C201' C206' . . . 120.0(16) ? C202' C201' C206' . . . 120.0(14) ? C201' C2011' H2011'a . . . 107 ? C201' C2011' H2011'b . . . 110 ? C201' C2011' H2011'c . . . 110 ? H2011'a C2011' H2011'b . . . 110 ? H2011'a C2011' H2011'c . . . 110 ? H2011'b C2011' H2011'c . . . 109 ? C201' C202' C203' . . . 120.0(17) ? C201' C202' H202' . . . 120 ? C202' C203' C204' . . . 120.0(13) ? C202' C203' H203' . . . 120 ? C204' C203' H203' . . . 120 ? C203' C204' C205' . . . 119.9(16) ? C203' C204' H204' . . . 120 ? C205' C204' H204' . . . 120 ? C204' C205' C206' . . . 120(2) ? C204' C205' H205' . . . 120 ? C206' C205' H205' . . . 120 ? C201' C206' C205' . . . 120.0(13) ? C201' C206' H206' . . . 120 ? C205' C206' H206' . . . 120 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3784 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 28 _reflns_limit_k_min -28 _reflns_limit_k_max 28 _reflns_limit_l_min -34 _reflns_limit_l_max 32 _reflns_number_observed ? _reflns_d_resolution_high .728 _reflns_d_resolution_low 20.244 _diffrn_reflns_av_sigmaI/netI .223 _diffrn_reflns_theta_min 1. _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .201 _refine_ls_wR_factor_all .133 _refine_ls_goodness_of_fit_all 1.5 _refine_ls_shift/su_mean .006 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_24za _database_code_CSD 215815 _audit_creation_method Xtal3.6 _audit_creation_date 02-06-06 _audit_update_record ? _publ_section_references ; Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; _chemical_formula_sum 'C51 H70 O5' _chemical_formula_moiety ? _chemical_formula_weight 763.12 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 12.439(3) _cell_length_b 13.780(3) _cell_length_c 14.061(3) _cell_angle_alpha 78.082(4) _cell_angle_beta 88.428(4) _cell_angle_gamma 76.002(4) _cell_volume 2287.6(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.108 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 4154 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 29.0 _cell_measurement_temperature 293(2) _exptl_absorpt_coefficient_mu .069 _exptl_crystal_description plate _exptl_crystal_size_max .25 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .08 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; ? ; _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 25047 _reflns_number_total 11118 _reflns_Friedel_coverage ? _reflns_number_gt 5999 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.1 _diffrn_reflns_theta_full 29.1 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full .99 _diffrn_reflns_av_R_equivalents .061 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .075 _refine_ls_wR_factor_ref .081 _refine_ls_goodness_of_fit_ref 1.244 _refine_ls_number_reflns 5999 _refine_ls_number_parameters 506 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .029 _refine_diff_density_min -.49 _refine_diff_density_max .978 _refine_ls_extinction_method none _refine_ls_extinction_coef ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 102 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 10 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .4136(2) .86595(17) .54587(16) .035(2) Uani ? ? 1.00000 ? ? C11 .4922(3) .7837(3) .5934(2) .027(3) Uani ? ? 1.00000 ? ? C12 .5623(3) .7888(3) .6674(2) .027(3) Uani ? ? 1.00000 ? ? C13 .6445(3) .7014(3) .7047(2) .029(3) Uani ? ? 1.00000 ? ? C14 .6601(3) .6111(3) .6718(2) .028(3) Uani ? ? 1.00000 ? ? C141 .7547(3) .5159(3) .7095(2) .034(3) Uani ? ? 1.00000 ? ? C142 .8265(4) .5303(3) .7884(3) .061(4) Uani ? ? 1.00000 ? ? C143 .7081(4) .4226(3) .7479(3) .060(4) Uani ? ? 1.00000 ? ? C144 .8304(3) .4925(3) .6240(3) .055(4) Uani ? ? 1.00000 ? ? C15 .5867(3) .6088(2) .5996(2) .027(3) Uani ? ? 1.00000 ? ? C16 .5016(3) .6928(3) .5614(2) .026(3) Uani ? ? 1.00000 ? ? C1 .4181(3) .6869(2) .4874(2) .025(2) Uani ? ? 1.00000 ? ? O21 .33618(19) 1.01013(15) .64575(14) .0293(18) Uani ? ? 1.00000 ? ? C211 .3391(3) 1.1170(3) .6179(2) .034(3) Uani ? ? 1.00000 ? ? C212 .2712(3) 1.1614(3) .5258(3) .045(3) Uani ? ? 1.00000 ? ? C21 .3550(3) .9668(2) .7445(2) .028(3) Uani ? ? 1.00000 ? ? C22 .2664(3) .9782(2) .8070(2) .029(3) Uani ? ? 1.00000 ? ? C23 .2891(3) .9335(3) .9054(2) .032(3) Uani ? ? 1.00000 ? ? C24 .3933(3) .8763(3) .9410(2) .034(3) Uani ? ? 1.00000 ? ? C241 .4169(3) .8293(3) 1.0498(2) .040(3) Uani ? ? 1.00000 ? ? C242 .4802(5) .8918(4) 1.0927(3) .086(5) Uani ? ? 1.00000 ? ? C243 .4838(4) .7190(3) 1.0640(3) .060(4) Uani ? ? 1.00000 ? ? C244 .3085(5) .8281(4) 1.1048(3) .082(5) Uani ? ? 1.00000 ? ? C25 .4775(3) .8626(3) .8741(2) .032(3) Uani ? ? 1.00000 ? ? C26 .4600(3) .9073(2) .7746(2) .029(3) Uani ? ? 1.00000 ? ? C2 .5533(3) .8870(3) .7040(2) .030(3) Uani ? ? 1.00000 ? ? O31 .1172(2) .96637(16) .59870(15) .0332(18) Uani ? ? 1.00000 ? ? C31 .0742(3) .9176(2) .6802(2) .029(3) Uani ? ? 1.00000 ? ? C32 .0221(3) .8383(2) .6792(2) .026(2) Uani ? ? 1.00000 ? ? C33 -.0229(3) .7958(2) .7643(2) .029(3) Uani ? ? 1.00000 ? ? C34 -.0172(3) .8272(3) .8521(2) .031(3) Uani ? ? 1.00000 ? ? C341 -.0657(3) .7747(3) .9445(2) .036(3) Uani ? ? 1.00000 ? ? C342 -.0159(4) .6596(3) .9623(3) .064(4) Uani ? ? 1.00000 ? ? C343 -.1907(4) .7923(4) .9297(3) .078(5) Uani ? ? 1.00000 ? ? C344 -.0385(5) .8103(4) 1.0329(3) .094(6) Uani ? ? 1.00000 ? ? C35 .0342(3) .9065(3) .8501(2) .031(3) Uani ? ? 1.00000 ? ? C36 .0828(3) .9513(2) .7669(2) .028(3) Uani ? ? 1.00000 ? ? C3 .1486(3) 1.0294(3) .7720(2) .031(3) Uani ? ? 1.00000 ? ? O41 .20495(19) .83530(16) .47879(14) .0286(17) Uani ? ? 1.00000 ? ? C411 .1782(3) .8535(3) .3765(2) .037(3) Uani ? ? 1.00000 ? ? C412 .2148(3) .9485(3) .3287(3) .047(3) Uani ? ? 1.00000 ? ? C41 .2135(3) .7353(2) .5303(2) .024(2) Uani ? ? 1.00000 ? ? C42 .3133(3) .6630(2) .5354(2) .023(2) Uani ? ? 1.00000 ? ? C43 .3190(3) .5651(2) .5898(2) .024(2) Uani ? ? 1.00000 ? ? C44 .2283(3) .5379(2) .6385(2) .026(3) Uani ? ? 1.00000 ? ? C441 .2345(3) .4297(3) .6974(2) .032(3) Uani ? ? 1.00000 ? ? C442 .3469(3) .3577(3) .6926(3) .036(3) Uani ? ? 1.00000 ? ? C443 .1472(3) .3855(3) .6589(3) .055(4) Uani ? ? 1.00000 ? ? C444 .2108(4) .4345(3) .8043(3) .058(4) Uani ? ? 1.00000 ? ? C45 .1308(3) .6137(3) .6335(2) .027(3) Uani ? ? 1.00000 ? ? C46 .1209(3) .7128(2) .5816(2) .024(2) Uani ? ? 1.00000 ? ? C4 .0174(3) .7953(2) .5879(2) .028(3) Uani ? ? 1.00000 ? ? C01 .4586(3) .5718(3) .8586(3) .052(4) Uani ? ? 1.00000 ? ? C02 .3439(3) .6202(3) .8840(3) .041(3) Uani ? ? 1.00000 ? ? C03 .2803(3) .7064(3) .8088(3) .046(3) Uani ? ? 1.00000 ? ? O02 .3061(3) .5925(3) .9627(2) .074(3) Uani ? ? 1.00000 ? ? H11 .40564 .92062 .57356 .05100 Uiso ? ? 1.00000 ? ? H13 .69355 .70439 .75528 .03700 Uiso ? ? 1.00000 ? ? H142a .88188 .46967 .81156 .08900 Uiso ? ? 1.00000 ? ? H142b .86232 .58463 .76343 .08900 Uiso ? ? 1.00000 ? ? H142c .78214 .54847 .84165 .08900 Uiso ? ? 1.00000 ? ? H143a .76522 .36496 .77440 .08400 Uiso ? ? 1.00000 ? ? H143b .65450 .43647 .79615 .08400 Uiso ? ? 1.00000 ? ? H143c .67163 .40671 .69529 .08400 Uiso ? ? 1.00000 ? ? H144a .89350 .43737 .64573 .08300 Uiso ? ? 1.00000 ? ? H144b .79171 .47617 .57476 .08300 Uiso ? ? 1.00000 ? ? H144c .85836 .55180 .59491 .08300 Uiso ? ? 1.00000 ? ? H15 .59348 .54712 .57551 .03500 Uiso ? ? 1.00000 ? ? H1a .39724 .75155 .44230 .03300 Uiso ? ? 1.00000 ? ? H1b .45004 .63574 .45170 .03300 Uiso ? ? 1.00000 ? ? H211a .31009 1.15231 .66863 .04500 Uiso ? ? 1.00000 ? ? H211b .41414 1.12251 .60764 .04500 Uiso ? ? 1.00000 ? ? H212a .26621 1.23374 .50652 .06700 Uiso ? ? 1.00000 ? ? H212b .30227 1.12957 .47461 .06700 Uiso ? ? 1.00000 ? ? H212c .19687 1.15299 .53560 .06700 Uiso ? ? 1.00000 ? ? H23 .22914 .94313 .95102 .04100 Uiso ? ? 1.00000 ? ? H242a .49378 .86688 1.16008 .13400 Uiso ? ? 1.00000 ? ? H242b .55068 .88855 1.06102 .13400 Uiso ? ? 1.00000 ? ? H242c .44043 .96184 1.08107 .13400 Uiso ? ? 1.00000 ? ? H243a .49516 .68766 1.13104 .09400 Uiso ? ? 1.00000 ? ? H243b .44683 .67946 1.03325 .09400 Uiso ? ? 1.00000 ? ? H243c .55484 .71662 1.03481 .09400 Uiso ? ? 1.00000 ? ? H244a .32127 .79741 1.17121 .12400 Uiso ? ? 1.00000 ? ? H244b .26254 .89576 1.09844 .12400 Uiso ? ? 1.00000 ? ? H244c .26587 .78925 1.07660 .12400 Uiso ? ? 1.00000 ? ? H25 .55087 .82057 .89730 .04400 Uiso ? ? 1.00000 ? ? H2a .62236 .88421 .73494 .03800 Uiso ? ? 1.00000 ? ? H2b .54132 .94355 .64894 .03800 Uiso ? ? 1.00000 ? ? H31 .14246 .93546 .55227 .04900 Uiso ? ? 1.00000 ? ? H33 -.05874 .74054 .76309 .03900 Uiso ? ? 1.00000 ? ? H342a -.04047 .62535 1.02224 .09700 Uiso ? ? 1.00000 ? ? H342b -.03486 .63050 .91101 .09700 Uiso ? ? 1.00000 ? ? H342c .06404 .64533 .96660 .09700 Uiso ? ? 1.00000 ? ? H343a -.22060 .75491 .98394 .11100 Uiso ? ? 1.00000 ? ? H343b -.22529 .86337 .92276 .11100 Uiso ? ? 1.00000 ? ? H343c -.20601 .77075 .87230 .11100 Uiso ? ? 1.00000 ? ? H344a -.06244 .77197 1.09042 .13500 Uiso ? ? 1.00000 ? ? H344b .03848 .80478 1.03814 .13500 Uiso ? ? 1.00000 ? ? H344c -.07664 .88154 1.02842 .13500 Uiso ? ? 1.00000 ? ? H35 .03846 .93057 .90918 .03900 Uiso ? ? 1.00000 ? ? H3a .14914 1.07199 .70841 .03900 Uiso ? ? 1.00000 ? ? H3b .11369 1.07277 .81495 .03900 Uiso ? ? 1.00000 ? ? H411a .21523 .79717 .34815 .05000 Uiso ? ? 1.00000 ? ? H411b .09974 .86411 .36551 .05000 Uiso ? ? 1.00000 ? ? H412a .20298 .96291 .26010 .07300 Uiso ? ? 1.00000 ? ? H412b .17414 1.00565 .35388 .07300 Uiso ? ? 1.00000 ? ? H412c .29184 .93921 .34240 .07300 Uiso ? ? 1.00000 ? ? H43 .38852 .51478 .59436 .03300 Uiso ? ? 1.00000 ? ? H442a .34674 .28959 .72660 .05300 Uiso ? ? 1.00000 ? ? H442b .36576 .35454 .62636 .05300 Uiso ? ? 1.00000 ? ? H442c .40287 .37956 .72109 .05300 Uiso ? ? 1.00000 ? ? H443a .14946 .31846 .69442 .08400 Uiso ? ? 1.00000 ? ? H443b .07395 .42785 .66439 .08400 Uiso ? ? 1.00000 ? ? H443c .15786 .38334 .59152 .08400 Uiso ? ? 1.00000 ? ? H444a .21504 .36792 .84371 .09300 Uiso ? ? 1.00000 ? ? H444b .26627 .46177 .83084 .09300 Uiso ? ? 1.00000 ? ? H444c .14031 .47744 .81202 .09300 Uiso ? ? 1.00000 ? ? H45 .06664 .59657 .66690 .03400 Uiso ? ? 1.00000 ? ? H4a -.04644 .76746 .58937 .03800 Uiso ? ? 1.00000 ? ? H4b .01011 .84937 .53134 .03800 Uiso ? ? 1.00000 ? ? H01a .49257 .51535 .90959 .07800 Uiso ? ? 1.00000 ? ? H01b .45987 .54692 .79987 .07800 Uiso ? ? 1.00000 ? ? H01c .50361 .61992 .84924 .07800 Uiso ? ? 1.00000 ? ? H03a .20227 .71615 .81797 .07000 Uiso ? ? 1.00000 ? ? H03b .29960 .76934 .81139 .07000 Uiso ? ? 1.00000 ? ? H03c .29483 .69340 .74521 .07000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .0444(16) .0297(13) .0316(13) -.0050(12) -.0031(12) -.0131(11) C11 .032(2) .0286(19) .0211(17) -.0102(16) .0061(15) -.0040(15) C12 .032(2) .031(2) .0219(17) -.0156(17) .0076(15) -.0075(15) C13 .038(2) .034(2) .0204(17) -.0160(18) .0024(16) -.0056(15) C14 .032(2) .031(2) .0225(17) -.0114(16) .0033(15) -.0026(15) C141 .038(2) .031(2) .032(2) -.0091(17) -.0017(17) -.0053(16) C142 .073(3) .048(3) .058(3) -.008(2) -.026(2) -.009(2) C143 .057(3) .039(2) .079(3) -.012(2) -.005(2) .002(2) C144 .041(3) .062(3) .058(3) -.002(2) -.001(2) -.015(2) C15 .031(2) .0280(18) .0263(18) -.0124(16) .0086(16) -.0101(15) C16 .027(2) .033(2) .0213(17) -.0117(16) .0081(15) -.0076(14) C1 .028(2) .0259(18) .0224(17) -.0078(15) .0039(15) -.0096(14) O21 .0487(16) .0214(12) .0203(12) -.0133(11) .0034(11) -.0045(10) C211 .045(2) .0246(18) .034(2) -.0131(17) .0032(17) -.0032(15) C212 .061(3) .041(2) .030(2) -.019(2) .001(2) .0046(17) C21 .048(2) .0212(17) .0186(17) -.0124(17) .0006(16) -.0058(14) C22 .044(2) .0229(18) .0237(18) -.0125(17) .0039(17) -.0083(14) C23 .049(3) .031(2) .0226(18) -.0167(18) .0073(17) -.0109(15) C24 .055(3) .029(2) .0231(18) -.0195(19) .0015(18) -.0073(15) C241 .064(3) .038(2) .0200(18) -.017(2) -.0048(18) -.0035(16) C242 .175(6) .073(3) .031(2) -.078(4) -.032(3) .006(2) C243 .096(4) .049(3) .027(2) -.013(3) -.010(2) .0051(19) C244 .101(4) .095(4) .030(2) -.011(3) .019(3) .015(2) C25 .045(2) .0273(19) .0277(19) -.0138(17) -.0034(17) -.0087(15) C26 .044(2) .0232(18) .0257(18) -.0148(17) .0000(16) -.0099(15) C2 .040(2) .0294(19) .0251(18) -.0147(17) .0010(16) -.0060(15) O31 .0481(16) .0326(13) .0208(12) -.0139(12) .0083(11) -.0060(10) C31 .036(2) .0258(18) .0218(17) -.0036(16) .0062(16) -.0038(14) C32 .025(2) .0258(18) .0244(17) .0017(15) .0016(15) -.0058(14) C33 .032(2) .0275(18) .0287(19) -.0069(16) .0063(16) -.0089(15) C34 .034(2) .032(2) .0243(18) -.0035(17) .0049(16) -.0044(15) C341 .041(2) .041(2) .0261(19) -.0092(19) .0104(17) -.0080(16) C342 .099(4) .054(3) .039(2) -.027(3) .020(2) -.004(2) C343 .071(4) .098(4) .061(3) -.028(3) .026(3) .000(3) C344 .167(6) .120(5) .031(2) -.102(4) .032(3) -.023(3) C35 .039(2) .032(2) .0230(18) -.0075(17) .0058(16) -.0108(15) C36 .038(2) .0215(17) .0250(18) -.0049(16) .0031(16) -.0074(14) C3 .045(2) .0262(18) .0226(17) -.0094(17) .0065(16) -.0078(14) O41 .0391(15) .0269(13) .0188(12) -.0073(11) .0043(10) -.0040(10) C411 .045(2) .045(2) .0193(18) -.011(2) -.0020(16) -.0037(16) C412 .059(3) .043(2) .030(2) -.008(2) .007(2) .0060(18) C41 .034(2) .0248(18) .0152(15) -.0100(16) -.0005(14) -.0063(13) C42 .029(2) .0284(18) .0163(16) -.0103(16) .0023(14) -.0107(14) C43 .024(2) .0262(18) .0244(17) -.0056(15) .0001(15) -.0099(14) C44 .034(2) .0275(18) .0204(17) -.0111(16) .0030(15) -.0096(14) C441 .036(2) .0234(18) .035(2) -.0077(17) .0066(17) -.0041(15) C442 .038(2) .029(2) .039(2) -.0101(17) .0021(18) -.0030(16) C443 .037(3) .038(2) .089(3) -.013(2) -.004(2) -.005(2) C444 .091(4) .036(2) .037(2) -.006(2) .028(2) .0006(18) C45 .031(2) .0301(19) .0229(17) -.0103(16) .0060(15) -.0104(15) C46 .027(2) .0271(18) .0206(17) -.0064(15) .0001(15) -.0096(14) C4 .031(2) .0307(19) .0223(17) -.0074(16) .0032(15) -.0078(14) C01 .052(3) .050(3) .048(3) -.004(2) .004(2) -.004(2) C02 .050(3) .042(2) .035(2) -.017(2) -.000(2) -.0090(18) C03 .047(3) .042(2) .051(2) -.004(2) -.005(2) -.018(2) O02 .071(2) .101(3) .0430(18) -.026(2) .0150(16) .0016(17) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.369(3) ? O11 H11 . . .901 ? C11 C12 . . 1.399(5) ? C11 C16 . . 1.394(5) ? C12 C13 . . 1.395(4) ? C12 C2 . . 1.523(5) ? C13 C14 . . 1.385(5) ? C13 H13 . . .963 ? C14 C141 . . 1.544(4) ? C14 C15 . . 1.393(5) ? C141 C142 . . 1.516(6) ? C141 C143 . . 1.530(6) ? C141 C144 . . 1.544(6) ? C142 H142a . . .949 ? C142 H142b . . .963 ? C142 H142c . . .956 ? C143 H143a . . .945 ? C143 H143b . . .954 ? C143 H143c . . .966 ? C144 H144a . . .957 ? C144 H144b . . .947 ? C144 H144c . . .974 ? C15 C16 . . 1.390(4) ? C15 H15 . . .964 ? C16 C1 . . 1.517(5) ? C1 C42 . . 1.527(5) ? C1 H1a . . .963 ? C1 H1b . . .952 ? O21 C211 . . 1.452(4) ? O21 C21 . . 1.396(3) ? C211 C212 . . 1.500(5) ? C211 H211a . . .959 ? C211 H211b . . .959 ? C212 H212a . . .965 ? C212 H212b . . .945 ? C212 H212c . . .962 ? C21 C22 . . 1.390(5) ? C21 C26 . . 1.387(5) ? C22 C23 . . 1.400(4) ? C22 C3 . . 1.511(5) ? C23 C24 . . 1.389(5) ? C23 H23 . . .973 ? C24 C241 . . 1.539(4) ? C24 C25 . . 1.393(5) ? C241 C242 . . 1.515(8) ? C241 C243 . . 1.522(5) ? C241 C244 . . 1.538(7) ? C242 H242a . . .944 ? C242 H242b . . .967 ? C242 H242c . . .954 ? C243 H243a . . .952 ? C243 H243b . . .961 ? C243 H243c . . .960 ? C244 H244a . . .943 ? C244 H244b . . .957 ? C244 H244c . . .980 ? C25 C26 . . 1.406(4) ? C25 H25 . . .979 ? C26 C2 . . 1.519(5) ? C2 H2a . . .963 ? C2 H2b . . .964 ? O31 C31 . . 1.369(4) ? O31 H31 . . .863 ? C31 C32 . . 1.401(5) ? C31 C36 . . 1.406(5) ? C32 C33 . . 1.386(4) ? C32 C4 . . 1.528(5) ? C33 C34 . . 1.398(5) ? C33 H33 . . .975 ? C34 C341 . . 1.535(5) ? C34 C35 . . 1.389(6) ? C341 C342 . . 1.527(5) ? C341 C343 . . 1.527(7) ? C341 C344 . . 1.502(7) ? C342 H342a . . .958 ? C342 H342b . . .955 ? C342 H342c . . .967 ? C343 H343a . . .949 ? C343 H343b . . .956 ? C343 H343c . . .955 ? C344 H344a . . .953 ? C344 H344b . . .946 ? C344 H344c . . .971 ? C35 C36 . . 1.400(5) ? C35 H35 . . .963 ? C36 C3 . . 1.515(6) ? C3 H3a . . .963 ? C3 H3b . . .960 ? O41 C411 . . 1.443(4) ? O41 C41 . . 1.398(4) ? C411 C412 . . 1.510(6) ? C411 H411a . . .958 ? C411 H411b . . .963 ? C412 H412a . . .952 ? C412 H412b . . .956 ? C412 H412c . . .955 ? C41 C42 . . 1.384(4) ? C41 C46 . . 1.406(5) ? C42 C43 . . 1.393(4) ? C43 C44 . . 1.392(5) ? C43 H43 . . .963 ? C44 C441 . . 1.534(4) ? C44 C45 . . 1.390(4) ? C441 C442 . . 1.516(5) ? C441 C443 . . 1.527(6) ? C441 C444 . . 1.535(5) ? C442 H442a . . .962 ? C442 H442b . . .961 ? C442 H442c . . .950 ? C443 H443a . . .949 ? C443 H443b . . .967 ? C443 H443c . . .958 ? C444 H444a . . .959 ? C444 H444b . . .977 ? C444 H444c . . .949 ? C45 C46 . . 1.387(4) ? C45 H45 . . .968 ? C46 C4 . . 1.512(4) ? C4 H4a . . .959 ? C4 H4b . . .961 ? C01 C02 . . 1.490(6) ? C01 H01a . . .961 ? C01 H01b . . .955 ? C01 H01c . . .954 ? C02 C03 . . 1.493(5) ? C02 O02 . . 1.214(5) ? C03 H03a . . .956 ? C03 H03b . . .962 ? C03 H03c . . .952 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H11 . . . 112.1 ? O11 C11 C12 . . . 123.4(3) ? O11 C11 C16 . . . 115.7(3) ? C12 C11 C16 . . . 120.8(3) ? C11 C12 C13 . . . 117.7(3) ? C11 C12 C2 . . . 121.8(3) ? C13 C12 C2 . . . 120.4(3) ? C12 C13 C14 . . . 123.3(3) ? C12 C13 H13 . . . 118.3 ? C14 C13 H13 . . . 118.4 ? C13 C14 C141 . . . 123.4(3) ? C13 C14 C15 . . . 116.9(3) ? C141 C14 C15 . . . 119.7(3) ? C14 C141 C142 . . . 113.2(3) ? C14 C141 C143 . . . 110.6(3) ? C14 C141 C144 . . . 108.8(3) ? C142 C141 C143 . . . 109.0(3) ? C142 C141 C144 . . . 107.6(3) ? C143 C141 C144 . . . 107.5(3) ? C141 C142 H142a . . . 110.9 ? C141 C142 H142b . . . 110.1 ? C141 C142 H142c . . . 110.4 ? H142a C142 H142b . . . 108.5 ? H142a C142 H142c . . . 109.0 ? H142b C142 H142c . . . 107.8 ? C141 C143 H143a . . . 111.0 ? C141 C143 H143b . . . 110.4 ? C141 C143 H143c . . . 109.5 ? H143a C143 H143b . . . 109.6 ? H143a C143 H143c . . . 108.5 ? H143b C143 H143c . . . 107.8 ? C141 C144 H144a . . . 111.2 ? C141 C144 H144b . . . 111.6 ? C141 C144 H144c . . . 110.1 ? H144a C144 H144b . . . 109.1 ? H144a C144 H144c . . . 106.9 ? H144b C144 H144c . . . 107.7 ? C14 C15 C16 . . . 122.3(3) ? C14 C15 H15 . . . 119.8 ? C16 C15 H15 . . . 117.9 ? C11 C16 C15 . . . 118.8(3) ? C11 C16 C1 . . . 119.7(3) ? C15 C16 C1 . . . 121.5(3) ? C16 C1 C42 . . . 111.9(3) ? C16 C1 H1a . . . 109.3 ? C16 C1 H1b . . . 110.2 ? C42 C1 H1a . . . 108.1 ? C42 C1 H1b . . . 109.0 ? H1a C1 H1b . . . 108.2 ? C211 O21 C21 . . . 115.3(3) ? O21 C211 C212 . . . 107.3(3) ? O21 C211 H211a . . . 110.3 ? O21 C211 H211b . . . 109.9 ? C212 C211 H211a . . . 111.1 ? C212 C211 H211b . . . 110.4 ? H211a C211 H211b . . . 107.9 ? C211 C212 H212a . . . 110.5 ? C211 C212 H212b . . . 111.2 ? C211 C212 H212c . . . 110.1 ? H212a C212 H212b . . . 108.7 ? H212a C212 H212c . . . 107.3 ? H212b C212 H212c . . . 108.9 ? O21 C21 C22 . . . 118.9(3) ? O21 C21 C26 . . . 118.1(3) ? C22 C21 C26 . . . 122.8(3) ? C21 C22 C23 . . . 116.9(3) ? C21 C22 C3 . . . 122.9(3) ? C23 C22 C3 . . . 120.1(3) ? C22 C23 C24 . . . 123.1(3) ? C22 C23 H23 . . . 118.4 ? C24 C23 H23 . . . 118.5 ? C23 C24 C241 . . . 122.2(3) ? C23 C24 C25 . . . 117.4(3) ? C241 C24 C25 . . . 120.4(3) ? C24 C241 C242 . . . 109.1(3) ? C24 C241 C243 . . . 110.6(3) ? C24 C241 C244 . . . 111.0(3) ? C242 C241 C243 . . . 109.9(4) ? C242 C241 C244 . . . 109.2(4) ? C243 C241 C244 . . . 107.0(3) ? C241 C242 H242a . . . 111.6 ? C241 C242 H242b . . . 109.0 ? C241 C242 H242c . . . 110.3 ? H242a C242 H242b . . . 108.5 ? H242a C242 H242c . . . 109.6 ? H242b C242 H242c . . . 107.7 ? C241 C243 H243a . . . 111.5 ? C241 C243 H243b . . . 110.8 ? C241 C243 H243c . . . 109.8 ? H243a C243 H243b . . . 108.4 ? H243a C243 H243c . . . 108.5 ? H243b C243 H243c . . . 107.7 ? C241 C244 H244a . . . 112.3 ? C241 C244 H244b . . . 110.8 ? C241 C244 H244c . . . 109.9 ? H244a C244 H244b . . . 109.5 ? H244a C244 H244c . . . 107.6 ? H244b C244 H244c . . . 106.5 ? C24 C25 C26 . . . 122.0(3) ? C24 C25 H25 . . . 118.7 ? C26 C25 H25 . . . 119.3 ? C21 C26 C25 . . . 117.7(3) ? C21 C26 C2 . . . 122.3(3) ? C25 C26 C2 . . . 120.0(3) ? C12 C2 C26 . . . 113.4(3) ? C12 C2 H2a . . . 109.4 ? C12 C2 H2b . . . 108.7 ? C26 C2 H2a . . . 109.1 ? C26 C2 H2b . . . 108.8 ? H2a C2 H2b . . . 107.2 ? C31 O31 H31 . . . 121.4 ? O31 C31 C32 . . . 122.7(3) ? O31 C31 C36 . . . 117.1(3) ? C32 C31 C36 . . . 120.3(3) ? C31 C32 C33 . . . 118.8(3) ? C31 C32 C4 . . . 121.8(3) ? C33 C32 C4 . . . 119.4(3) ? C32 C33 C34 . . . 123.1(3) ? C32 C33 H33 . . . 118.3 ? C34 C33 H33 . . . 118.6 ? C33 C34 C341 . . . 120.4(3) ? C33 C34 C35 . . . 116.5(3) ? C341 C34 C35 . . . 123.1(3) ? C34 C341 C342 . . . 109.3(3) ? C34 C341 C343 . . . 109.3(3) ? C34 C341 C344 . . . 112.0(4) ? C342 C341 C343 . . . 107.5(4) ? C342 C341 C344 . . . 107.0(3) ? C343 C341 C344 . . . 111.6(4) ? C341 C342 H342a . . . 111.2 ? C341 C342 H342b . . . 111.8 ? C341 C342 H342c . . . 110.2 ? H342a C342 H342b . . . 108.4 ? H342a C342 H342c . . . 107.4 ? H342b C342 H342c . . . 107.7 ? C341 C343 H343a . . . 110.1 ? C341 C343 H343b . . . 109.7 ? C341 C343 H343c . . . 110.1 ? H343a C343 H343b . . . 109.1 ? H343a C343 H343c . . . 109.2 ? H343b C343 H343c . . . 108.6 ? C341 C344 H344a . . . 110.9 ? C341 C344 H344b . . . 110.9 ? C341 C344 H344c . . . 109.9 ? H344a C344 H344b . . . 109.6 ? H344a C344 H344c . . . 107.5 ? H344b C344 H344c . . . 108.0 ? C34 C35 C36 . . . 123.1(3) ? C34 C35 H35 . . . 118.5 ? C36 C35 H35 . . . 118.4 ? C31 C36 C35 . . . 118.2(3) ? C31 C36 C3 . . . 121.1(3) ? C35 C36 C3 . . . 120.6(3) ? C22 C3 C36 . . . 111.2(3) ? C22 C3 H3a . . . 109.4 ? C22 C3 H3b . . . 109.4 ? C36 C3 H3a . . . 109.3 ? C36 C3 H3b . . . 109.8 ? H3a C3 H3b . . . 107.6 ? C411 O41 C41 . . . 115.5(3) ? O41 C411 C412 . . . 106.8(3) ? O41 C411 H411a . . . 111.7 ? O41 C411 H411b . . . 111.1 ? C412 C411 H411a . . . 109.9 ? C412 C411 H411b . . . 109.7 ? H411a C411 H411b . . . 107.7 ? C411 C412 H412a . . . 111.1 ? C411 C412 H412b . . . 109.8 ? C411 C412 H412c . . . 109.6 ? H412a C412 H412b . . . 108.8 ? H412a C412 H412c . . . 108.9 ? H412b C412 H412c . . . 108.6 ? O41 C41 C42 . . . 120.2(3) ? O41 C41 C46 . . . 118.3(3) ? C42 C41 C46 . . . 121.4(3) ? C1 C42 C41 . . . 123.0(3) ? C1 C42 C43 . . . 118.7(3) ? C41 C42 C43 . . . 118.3(3) ? C42 C43 C44 . . . 122.4(3) ? C42 C43 H43 . . . 118.6 ? C44 C43 H43 . . . 119.0 ? C43 C44 C441 . . . 122.3(3) ? C43 C44 C45 . . . 117.3(3) ? C441 C44 C45 . . . 120.4(3) ? C44 C441 C442 . . . 112.5(3) ? C44 C441 C443 . . . 109.8(3) ? C44 C441 C444 . . . 109.2(3) ? C442 C441 C443 . . . 108.2(3) ? C442 C441 C444 . . . 108.5(3) ? C443 C441 C444 . . . 108.6(3) ? C441 C442 H442a . . . 110.5 ? C441 C442 H442b . . . 110.8 ? C441 C442 H442c . . . 110.7 ? H442a C442 H442b . . . 107.6 ? H442a C442 H442c . . . 108.5 ? H442b C442 H442c . . . 108.6 ? C441 C443 H443a . . . 111.2 ? C441 C443 H443b . . . 110.1 ? C441 C443 H443c . . . 111.0 ? H443a C443 H443b . . . 108.1 ? H443a C443 H443c . . . 108.9 ? H443b C443 H443c . . . 107.4 ? C441 C444 H444a . . . 111.6 ? C441 C444 H444b . . . 110.1 ? C441 C444 H444c . . . 112.3 ? H444a C444 H444b . . . 106.5 ? H444a C444 H444c . . . 108.7 ? H444b C444 H444c . . . 107.3 ? C44 C45 C46 . . . 122.7(3) ? C44 C45 H45 . . . 118.7 ? C46 C45 H45 . . . 118.5 ? C41 C46 C45 . . . 117.8(3) ? C41 C46 C4 . . . 121.5(3) ? C45 C46 C4 . . . 120.5(3) ? C32 C4 C46 . . . 110.5(3) ? C32 C4 H4a . . . 109.7 ? C32 C4 H4b . . . 109.5 ? C46 C4 H4a . . . 109.5 ? C46 C4 H4b . . . 109.7 ? H4a C4 H4b . . . 107.8 ? C02 C01 H01a . . . 110.9 ? C02 C01 H01b . . . 112.0 ? C02 C01 H01c . . . 110.6 ? H01a C01 H01b . . . 108.1 ? H01a C01 H01c . . . 107.9 ? H01b C01 H01c . . . 107.2 ? C01 C02 C03 . . . 116.2(3) ? C01 C02 O02 . . . 121.4(3) ? C03 C02 O02 . . . 122.4(4) ? C02 C03 H03a . . . 111.1 ? C02 C03 H03b . . . 111.1 ? C02 C03 H03c . . . 111.1 ? H03a C03 H03b . . . 108.0 ? H03a C03 H03c . . . 107.4 ? H03b C03 H03c . . . 108.1 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 832 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min -17 _reflns_limit_k_max 18 _reflns_limit_l_min -19 _reflns_limit_l_max 18 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 13.716 _diffrn_reflns_av_sigmaI/netI .182 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .142 _refine_ls_wR_factor_all .088 _refine_ls_goodness_of_fit_all 1.224 _refine_ls_shift/su_mean .004 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end