#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105318.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105318 loop_ _publ_author_name 'Mocilac, Pavle' 'Gallagher, John F.' _publ_section_title ; Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate ; _journal_coeditor_code GP5057 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 62 _journal_page_last 69 _journal_paper_doi 10.1107/S0108768112047416 _journal_volume 69 _journal_year 2013 _chemical_formula_moiety 'C60 H40 N8 O16' _chemical_formula_sum 'C60 H40 N8 O16' _chemical_formula_weight 1129.00 _chemical_melting_point 476 _chemical_name_common (EsIO)4 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 101.7210(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.68700(10) _cell_length_b 22.4852(2) _cell_length_c 22.6756(2) _cell_measurement_reflns_used 11636 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 63.13 _cell_measurement_theta_min 2.79 _cell_volume 5335.31(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 294(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'Xcalibur, Sapphire3, Gemini Ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 31765 _diffrn_reflns_theta_full 63.13 _diffrn_reflns_theta_max 63.27 _diffrn_reflns_theta_min 2.80 _diffrn_standards_decay_% 1 _exptl_absorpt_coefficient_mu 0.875 _exptl_absorpt_correction_T_max 0.9576 _exptl_absorpt_correction_T_min 0.6309 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(ABSFAC, Clark and Reid, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 2336 _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.266 _refine_diff_density_min -0.172 _refine_ls_extinction_coef 0.00038(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 762 _refine_ls_number_reflns 8619 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0530 _refine_ls_R_factor_gt 0.0411 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.1981P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1086 _refine_ls_wR_factor_ref 0.1195 _reflns_number_gt 6947 _reflns_number_total 8619 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL 12-001 is EsIO4 [CHCl3\MeOH] in P21/n at 40kV30mA to 0.88\%A CELL 1.54184 10.6870 22.4852 22.6756 90.000 101.721 90.000 ZERR 4 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2-X,1/2+Y,1/2-Z SFAC C H N O UNIT 240 160 32 64 MERG 3 FMAP 2 L.S. 8 3 LIST 4 ACTA 126 CONF BOND $H HTAB EQIV $1 -1/2+X,1/2-Y,1/2+Z EQIV $2 -X,1-Y,1-Z EQIV $3 1+X,Y,Z EQIV $4 1/2-X,1/2+Y,1/2-Z EQIV $5 -1+X,Y,Z HTAB C4A O5_$1 HTAB C6A O3_$2 HTAB C26A O5A_$2 HTAB C15A O4_$3 HTAB C35A O7_$4 HTAB C36 O6_$5 HTAB C12 N4 HTAB C13A O2A HTAB C23A O3A HTAB C33A O6A RTAB NN N1 N3 RTAB NN N2 N4 RTAB CN C16A N32A RTAB HN H16A N32A RTAB CN C46A N22A RTAB HN H46A N22A RTAB OO O1 O5 RTAB OO O2 O6 RTAB OO O3 O7 RTAB OO O4 O8 RTAB HH H12 H22 RTAB HH H12 H32 RTAB HH H12 H42 RTAB HH H22 H32 RTAB HH H22 H42 RTAB HH H32 H42 RTAB CCNC C13 C1 N1 C2 RTAB CNCC C1 N1 C2 C21 RTAB CCNC C23 C3 N2 C4 RTAB CNCC C3 N2 C4 C31 RTAB CCNC C33 C5 N3 C6 RTAB CNCC C5 N3 C6 C41 RTAB CCNC C43 C7 N4 C8 RTAB CNCC C7 N4 C8 C11 RTAB OCNC O1 C1 N1 C2 RTAB CNCO C1 N1 C2 O2 RTAB OCNC O3 C3 N2 C4 RTAB CNCO C3 N2 C4 O4 RTAB OCNC O5 C5 N3 C6 RTAB CNCO C5 N3 C6 O6 RTAB OCNC O7 C7 N4 C8 RTAB CNCO C7 N4 C8 O8 RTAB CNCN C1 N1 C11A N12A RTAB CNCN C3 N2 C21A N22A RTAB CNCN C5 N3 C31A N32A RTAB CNCN C7 N4 C41A N42A RTAB OCCO O1 C1 C2 O2 RTAB OCCO O3 C3 C4 O4 RTAB OCCO O5 C5 C6 O6 RTAB OCCO O7 C7 C8 O8 SIZE 0.05 0.06 0.58 TEMP 21 PLAN 10 MPLA 6 C11 C12 C13 C14 C15 C16 C1A MPLA 6 C21 C22 C23 C24 C25 C26 C3A MPLA 6 C31 C32 C33 C34 C35 C36 C5A MPLA 6 C41 C42 C43 C44 C45 C46 C7A MPLA 6 C11 C12 C13 C14 C15 C16 MPLA 6 C31 C32 C33 C34 C35 C36 MPLA 6 C21 C22 C23 C24 C25 C26 MPLA 6 C41 C42 C43 C44 C45 C46 MPLA 3 C1 C2 C11A N1 N3 MPLA 3 C3 C4 C21A N2 N4 MPLA 3 C5 C6 C31A N3 N1 MPLA 3 C7 C8 C41A N4 N2 MPLA 3 C1 C2 N1 O1 O2 C11 C11A C21 MPLA 6 C11A N12A C13A C14A C15A C16A C1A O1A O2A C2A MPLA 6 C11 C12 C13 C14 C15 C16 MPLA 6 C21 C22 C23 C24 C25 C26 MPLA 3 C3 C4 N2 O3 O4 C21 C21A C31 MPLA 6 C21A N22A C23A C24A C25A C26A C3A O3A O4A C4A MPLA 6 C21 C22 C23 C24 C25 C26 MPLA 6 C31 C32 C33 C34 C35 C36 MPLA 3 C5 C6 N3 O5 O6 C31 C31A C41 MPLA 6 C31A N32A C33A C34A C35A C36A C5A O5A O6A C6A MPLA 6 C31 C32 C33 C34 C35 C36 MPLA 6 C41 C42 C43 C44 C45 C46 MPLA 3 C7 C8 N4 O7 O7 C41 C41A C11 MPLA 6 C41A N42A C43A C44A C45A C46A C7A O7A O8A C8A MPLA 6 C41 C42 C43 C44 C45 C46 MPLA 6 C11 C12 C13 C14 C15 C16 MPLA 4 C1A O1A O2A C2A MPLA 4 C3A O3A O4A C4A MPLA 4 C5A O5A O6A C6A MPLA 4 C7A O7A O8A C8A MPLA 4 C1A O1A O2A C2A MPLA 4 C5A O5A O6A C6A MPLA 4 C3A O3A O4A C4A MPLA 4 C7A O7A O8A C8A MPLA 4 C1A O1A O2A C2A MPLA 6 C11A N12A C13A C14A C15A C16A C1A MPLA 4 C3A O3A O4A C4A MPLA 6 C21A N22A C23A C24A C25A C26A C3A MPLA 4 C5A O5A O6A C6A MPLA 6 C31A N32A C33A C34A C35A C36A C5A MPLA 4 C7A O7A O8A C8A MPLA 6 C41A N42A C43A C44A C45A C46A C7A WGHT 0.060000 1.198100 EXTI 0.000376 FVAR 3.09369 MOLE 1 O1 4 0.158314 0.188574 0.468439 11.00000 0.08832 0.05690 = 0.04021 0.00197 0.01767 -0.00228 C1 1 0.201073 0.187887 0.423069 11.00000 0.05715 0.04309 = 0.03726 0.00591 0.00582 0.00791 N1 3 0.301612 0.225986 0.416298 11.00000 0.05374 0.04703 = 0.03983 -0.00546 0.00186 0.00272 O2 4 0.453804 0.283474 0.474319 11.00000 0.05064 0.09934 = 0.06870 -0.03058 -0.00762 0.00357 C2 1 0.342053 0.272453 0.458622 11.00000 0.05361 0.05604 = 0.03927 -0.00364 -0.00517 0.00453 O3 4 -0.071738 0.445289 0.398407 11.00000 0.07020 0.03845 = 0.05906 -0.00132 0.01033 0.00018 C3 1 -0.055049 0.392511 0.406279 11.00000 0.04762 0.04023 = 0.04407 -0.00106 0.01377 -0.00221 N2 3 -0.131460 0.350514 0.369635 11.00000 0.04256 0.03741 = 0.04632 0.00577 0.00490 -0.00309 O4 4 -0.315777 0.344683 0.299566 11.00000 0.04444 0.07177 = 0.09686 0.03282 -0.01040 -0.01996 C4 1 -0.212768 0.367454 0.314915 11.00000 0.03704 0.04097 = 0.05714 0.00649 0.00363 -0.00198 O5 4 0.149182 0.442175 0.159556 11.00000 0.06000 0.08400 = 0.04434 0.01421 0.01636 0.01312 C5 1 0.130484 0.438107 0.210039 11.00000 0.04488 0.03933 = 0.03974 0.00256 0.00906 0.00120 N3 3 0.232896 0.427265 0.258622 11.00000 0.03648 0.04021 = 0.04124 -0.00422 0.00830 -0.00092 O6 4 0.448168 0.434739 0.264514 11.00000 0.04103 0.05566 = 0.07619 -0.01623 0.01571 -0.01006 C6 1 0.350883 0.408996 0.243657 11.00000 0.03841 0.03899 = 0.04604 0.00059 0.01119 -0.00341 O7 4 0.241719 0.154819 0.189347 11.00000 0.06903 0.03875 = 0.07999 -0.00169 0.02217 0.01046 C7 1 0.192581 0.203758 0.184195 11.00000 0.05237 0.03883 = 0.03821 -0.00269 0.00573 0.00370 N4 3 0.065442 0.209860 0.189263 11.00000 0.04304 0.03444 = 0.04102 0.00550 0.00149 -0.00141 O8 4 -0.079959 0.133418 0.170827 11.00000 0.07567 0.05505 = 0.05696 0.00850 -0.01711 -0.02291 C8 1 0.006085 0.155680 0.205587 11.00000 0.05021 0.03713 = 0.04166 0.00118 -0.00067 -0.00466 C11 1 0.054707 0.133015 0.266947 11.00000 0.04661 0.03666 = 0.04019 0.00364 0.00494 -0.00087 C12 1 0.112271 0.170179 0.313341 11.00000 0.04458 0.03447 = 0.04190 0.00364 0.00570 0.00130 AFIX 43 H12 2 0.127423 0.209840 0.305488 11.00000 -1.20000 AFIX 0 C13 1 0.147132 0.148239 0.371286 11.00000 0.05065 0.04248 = 0.03703 0.00232 0.00606 0.00298 C14 1 0.128403 0.088701 0.382584 11.00000 0.07631 0.04645 = 0.04057 0.00953 0.00607 0.00130 AFIX 43 H14 2 0.152402 0.073884 0.421536 11.00000 -1.20000 AFIX 0 C15 1 0.074295 0.051444 0.336202 11.00000 0.09916 0.03710 = 0.05338 0.00911 0.00672 -0.00915 AFIX 43 H15 2 0.063545 0.011316 0.343785 11.00000 -1.20000 AFIX 0 C16 1 0.035919 0.073366 0.278492 11.00000 0.07529 0.03703 = 0.04849 0.00170 0.00318 -0.00833 AFIX 43 H16 2 -0.002400 0.048269 0.247435 11.00000 -1.20000 AFIX 0 C11A 1 0.385788 0.210379 0.377149 11.00000 0.04744 0.04756 = 0.03987 -0.00195 -0.00066 0.00345 N12A 3 0.408905 0.152598 0.373477 11.00000 0.06022 0.04674 = 0.05176 0.00520 0.01301 0.00891 C13A 1 0.472926 0.136126 0.331538 11.00000 0.05704 0.04632 = 0.05813 0.00344 0.01426 0.00695 AFIX 43 H13A 2 0.486666 0.095728 0.326758 11.00000 -1.20000 AFIX 0 C14A 1 0.520069 0.175540 0.294754 11.00000 0.04213 0.05150 = 0.05158 0.00107 0.00472 0.00031 C15A 1 0.502803 0.235891 0.303199 11.00000 0.05263 0.05263 = 0.05405 0.00436 0.00517 -0.00980 AFIX 43 H15A 2 0.538158 0.263845 0.281138 11.00000 -1.20000 AFIX 0 C16A 1 0.432956 0.253741 0.344485 11.00000 0.05859 0.04425 = 0.05177 -0.00121 0.00357 -0.00181 AFIX 43 H16A 2 0.417813 0.293831 0.350309 11.00000 -1.20000 AFIX 0 O1A 4 0.642042 0.187344 0.219202 11.00000 0.11882 0.08231 = 0.12884 0.00376 0.08110 -0.01528 C1A 1 0.583936 0.155411 0.246215 11.00000 0.05511 0.06447 = 0.06441 0.00641 0.01957 -0.00237 C2A 1 0.615476 0.074956 0.185170 11.00000 0.10614 0.08776 = 0.07530 -0.00424 0.04763 0.01053 AFIX 137 H2A1 2 0.577544 0.095727 0.148954 11.00000 -1.50000 H2A2 2 0.596171 0.033325 0.180350 11.00000 -1.50000 H2A3 2 0.706435 0.080472 0.193122 11.00000 -1.50000 AFIX 0 O2A 4 0.565014 0.097920 0.234681 11.00000 0.08747 0.06035 = 0.07103 -0.00377 0.03734 0.00012 C21 1 0.242652 0.309394 0.477434 11.00000 0.05346 0.05013 = 0.03696 -0.00269 0.00167 0.00130 C22 1 0.130168 0.324159 0.437674 11.00000 0.05015 0.04321 = 0.03371 -0.00313 0.00414 -0.00454 AFIX 43 H22 2 0.107481 0.304356 0.401051 11.00000 -1.20000 AFIX 0 C23 1 0.051464 0.368506 0.452562 11.00000 0.04903 0.04743 = 0.04040 -0.00359 0.00759 -0.00260 C24 1 0.083777 0.396443 0.508250 11.00000 0.06618 0.07878 = 0.05314 -0.02006 0.01322 0.00860 AFIX 43 H24 2 0.031875 0.426364 0.518384 11.00000 -1.20000 AFIX 0 C25 1 0.192991 0.379708 0.548473 11.00000 0.07554 0.10886 = 0.04271 -0.02696 0.00207 0.01116 AFIX 43 H25 2 0.212743 0.397422 0.586287 11.00000 -1.20000 AFIX 0 C26 1 0.273075 0.336954 0.533084 11.00000 0.06520 0.08431 = 0.03869 -0.01007 -0.00177 0.00992 AFIX 43 H26 2 0.347569 0.326624 0.560100 11.00000 -1.20000 AFIX 0 C21A 1 -0.160309 0.293514 0.393249 11.00000 0.03926 0.03729 = 0.04511 0.00383 0.00575 -0.00170 N22A 3 -0.130257 0.246966 0.362533 11.00000 0.05165 0.04264 = 0.05271 -0.00130 0.01708 -0.00384 C23A 1 -0.162166 0.193712 0.381180 11.00000 0.05288 0.03864 = 0.05343 -0.00453 0.01617 -0.00036 AFIX 43 H23A 2 -0.143238 0.160327 0.360412 11.00000 -1.20000 AFIX 0 C24A 1 -0.221320 0.185025 0.429200 11.00000 0.04598 0.03708 = 0.04365 0.00165 0.00487 0.00055 C25A 1 -0.250656 0.234561 0.460153 11.00000 0.06923 0.04194 = 0.04685 0.00092 0.02245 -0.00061 AFIX 43 H25A 2 -0.290632 0.230545 0.492739 11.00000 -1.20000 AFIX 0 C26A 1 -0.219021 0.290165 0.441399 11.00000 0.07110 0.03656 = 0.05520 -0.00497 0.02346 -0.00215 AFIX 43 H26A 2 -0.237257 0.324403 0.461068 11.00000 -1.20000 AFIX 0 O3A 4 -0.232597 0.080485 0.416642 11.00000 0.11791 0.04050 = 0.08166 -0.00702 0.04735 -0.00663 C3A 1 -0.255396 0.123335 0.443766 11.00000 0.05850 0.04003 = 0.04836 0.00132 0.01148 -0.00022 C4A 1 -0.359133 0.063585 0.504941 11.00000 0.15805 0.04974 = 0.11124 0.01250 0.07715 -0.01446 AFIX 137 H4A1 2 -0.437347 0.053839 0.477548 11.00000 -1.50000 H4A2 2 -0.373810 0.064662 0.545313 11.00000 -1.50000 H4A3 2 -0.295732 0.034032 0.502203 11.00000 -1.50000 AFIX 0 O4A 4 -0.314494 0.121443 0.489440 11.00000 0.11765 0.04165 = 0.07455 0.00407 0.05025 -0.00400 C31 1 -0.163088 0.409630 0.274860 11.00000 0.03613 0.03717 = 0.04303 0.00167 0.00202 -0.00163 C32 1 -0.036466 0.409208 0.268724 11.00000 0.03695 0.03646 = 0.03874 0.00125 0.00022 0.00097 AFIX 43 H32 2 0.023826 0.386990 0.295054 11.00000 -1.20000 AFIX 0 C33 1 -0.000166 0.442041 0.223182 11.00000 0.03839 0.03712 = 0.03785 -0.00252 0.00311 -0.00150 C34 1 -0.090540 0.476054 0.184515 11.00000 0.04810 0.04185 = 0.04247 0.00529 0.00316 -0.00073 AFIX 43 H34 2 -0.066896 0.497076 0.153186 11.00000 -1.20000 AFIX 0 C35 1 -0.214881 0.478639 0.192558 11.00000 0.04329 0.04695 = 0.05142 0.01016 -0.00226 0.00646 AFIX 43 H35 2 -0.273818 0.503163 0.168179 11.00000 -1.20000 AFIX 0 C36 1 -0.251665 0.444819 0.236786 11.00000 0.03402 0.04714 = 0.05559 0.00450 0.00176 0.00163 AFIX 43 H36 2 -0.336278 0.445521 0.241214 11.00000 -1.20000 AFIX 0 C31A 1 0.242876 0.455179 0.316150 11.00000 0.03559 0.03876 = 0.04346 -0.00224 0.00788 -0.00346 N32A 3 0.291895 0.420677 0.362692 11.00000 0.05675 0.03890 = 0.04427 -0.00259 0.00735 0.00377 C33A 1 0.309753 0.445363 0.417297 11.00000 0.05948 0.04658 = 0.04273 -0.00343 0.00674 0.00208 AFIX 43 H33A 2 0.346364 0.422296 0.450357 11.00000 -1.20000 AFIX 0 C34A 1 0.276643 0.503545 0.427361 11.00000 0.05155 0.04443 = 0.04953 -0.00895 0.01446 -0.00614 C35A 1 0.224309 0.537453 0.377974 11.00000 0.06819 0.03844 = 0.06090 -0.00970 0.01601 0.00277 AFIX 43 H35A 2 0.199419 0.576438 0.383059 11.00000 -1.20000 AFIX 0 C36A 1 0.208845 0.513617 0.321062 11.00000 0.05711 0.03955 = 0.05410 0.00174 0.00873 0.00363 AFIX 43 H36A 2 0.176466 0.536287 0.287083 11.00000 -1.20000 AFIX 0 O5A 4 0.248039 0.576556 0.498458 11.00000 0.13795 0.06802 = 0.07658 -0.02551 0.02846 0.01556 C5A 1 0.294492 0.530200 0.488722 11.00000 0.06471 0.05887 = 0.05682 -0.01613 0.02137 -0.00845 C6A 1 0.381377 0.517438 0.592401 11.00000 0.08449 0.13200 = 0.05324 -0.02864 0.00899 -0.00149 AFIX 137 H6A1 2 0.413512 0.557422 0.594838 11.00000 -1.50000 H6A2 2 0.440906 0.492210 0.618396 11.00000 -1.50000 H6A3 2 0.300584 0.516630 0.604706 11.00000 -1.50000 AFIX 0 O6A 4 0.364919 0.496320 0.530730 11.00000 0.07621 0.08943 = 0.04997 -0.01926 0.00699 0.00631 C41 1 0.345588 0.355740 0.204634 11.00000 0.03932 0.04196 = 0.04239 -0.00081 0.00831 0.00069 C42 1 0.260492 0.309686 0.207536 11.00000 0.03807 0.04075 = 0.03793 0.00071 0.00909 0.00336 AFIX 43 H42 2 0.198612 0.313737 0.230775 11.00000 -1.20000 AFIX 0 C43 1 0.268105 0.257627 0.175659 11.00000 0.04061 0.04070 = 0.04089 -0.00121 0.00326 0.00116 C44 1 0.356932 0.252645 0.139413 11.00000 0.05575 0.05385 = 0.05232 -0.01269 0.01502 0.00278 AFIX 43 H44 2 0.362338 0.217563 0.118350 11.00000 -1.20000 AFIX 0 C45 1 0.437888 0.299436 0.134213 11.00000 0.05699 0.07243 = 0.06116 -0.01316 0.02906 -0.00600 AFIX 43 H45 2 0.494515 0.296672 0.108143 11.00000 -1.20000 AFIX 0 C46 1 0.434220 0.350292 0.167929 11.00000 0.04504 0.05580 = 0.05702 -0.00646 0.01899 -0.00683 AFIX 43 H46 2 0.491440 0.381054 0.166031 11.00000 -1.20000 AFIX 0 C41A 1 -0.017975 0.254962 0.159466 11.00000 0.04524 0.03500 = 0.03447 0.00042 0.00030 -0.00391 N42A 3 0.014181 0.279136 0.111189 11.00000 0.04526 0.04797 = 0.04083 0.00609 0.00648 0.00177 C43A 1 -0.061511 0.322768 0.084224 11.00000 0.04989 0.04482 = 0.04165 0.01095 0.00462 -0.00144 AFIX 43 H43A 2 -0.039135 0.341621 0.051352 11.00000 -1.20000 AFIX 0 C44A 1 -0.170691 0.341422 0.102288 11.00000 0.04190 0.03962 = 0.03902 0.00124 -0.00036 -0.00182 C45A 1 -0.203106 0.313762 0.151814 11.00000 0.04537 0.04968 = 0.04481 0.00243 0.00652 0.00331 AFIX 43 H45A 2 -0.277321 0.324454 0.164626 11.00000 -1.20000 AFIX 0 C46A 1 -0.124503 0.270529 0.181605 11.00000 0.04956 0.04824 = 0.03983 0.00864 0.00839 0.00000 AFIX 43 H46A 2 -0.142418 0.252224 0.215727 11.00000 -1.20000 AFIX 0 O7A 4 -0.210817 0.421441 0.032534 11.00000 0.06865 0.04980 = 0.05954 0.01634 0.00769 0.00102 C7A 1 -0.248441 0.389477 0.067631 11.00000 0.05198 0.03978 = 0.03998 -0.00040 0.00084 0.00115 C8A 1 -0.447554 0.437006 0.046858 11.00000 0.07085 0.08351 = 0.06554 0.01751 0.00647 0.03441 AFIX 137 H8A1 2 -0.407081 0.475277 0.052571 11.00000 -1.50000 H8A2 2 -0.526559 0.438175 0.060784 11.00000 -1.50000 H8A3 2 -0.464343 0.426948 0.004842 11.00000 -1.50000 AFIX 0 O8A 4 -0.364773 0.393040 0.080345 11.00000 0.05603 0.05998 = 0.05041 0.00956 0.00600 0.01533 HKLF 4 REM 12-001 is EsIO4 [CHCl3\MeOH] in P21/n at 40kV30mA to 0.88\%A REM R1 = 0.0411 for 6947 Fo > 4sig(Fo) and 0.0530 for all 8619 data REM 762 parameters refined using 0 restraints END WGHT 0.0600 1.1986 REM Highest difference peak 0.266, deepest hole -0.172, 1-sigma level 0.036 Q1 1 0.3409 0.5795 0.4972 11.00000 0.05 0.27 Q2 1 0.1436 0.3407 0.5593 11.00000 0.05 0.23 Q3 1 0.1584 0.1750 0.0590 11.00000 0.05 0.21 Q4 1 0.6223 0.2250 0.2480 11.00000 0.05 0.19 Q5 1 0.6984 0.1573 0.2439 11.00000 0.05 0.18 Q6 1 0.2020 0.3180 0.5481 11.00000 0.05 0.18 Q7 1 -0.3541 0.0358 0.4657 11.00000 0.05 0.18 Q8 1 0.3909 0.6460 0.4509 11.00000 0.05 0.17 Q9 1 0.2222 0.2980 0.5118 11.00000 0.05 0.15 Q10 1 0.0500 0.3635 0.5204 11.00000 0.05 0.15 ; _cod_data_source_file gp5057.cif _cod_data_source_block EsIO4_I_12-001 _cod_original_cell_volume 5335.31(8) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2105318 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _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_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity O O1 0.15831(17) 0.18857(7) 0.46844(7) 0.0612(4) Uani d . 1 1 C C1 0.2011(2) 0.18789(9) 0.42307(9) 0.0464(5) Uani d . 1 1 N N1 0.30161(16) 0.22599(8) 0.41630(7) 0.0479(4) Uani d . 1 1 O O2 0.45380(16) 0.28347(9) 0.47432(8) 0.0757(5) Uani d . 1 1 C C2 0.3421(2) 0.27245(10) 0.45862(9) 0.0517(5) Uani d . 1 1 O O3 -0.07174(15) 0.44529(6) 0.39841(7) 0.0563(4) Uani d . 1 1 C C3 -0.05505(19) 0.39251(9) 0.40628(9) 0.0433(4) Uani d . 1 1 N N2 -0.13146(15) 0.35051(7) 0.36964(7) 0.0427(4) Uani d . 1 1 O O4 -0.31578(15) 0.34468(8) 0.29957(9) 0.0745(5) Uani d . 1 1 C C4 -0.21277(18) 0.36745(9) 0.31491(10) 0.0459(5) Uani d . 1 1 O O5 0.14918(15) 0.44217(8) 0.15956(7) 0.0620(4) Uani d . 1 1 C C5 0.13048(19) 0.43811(8) 0.21004(9) 0.0413(4) Uani d . 1 1 N N3 0.23290(14) 0.42727(7) 0.25862(7) 0.0393(4) Uani d . 1 1 O O6 0.44817(13) 0.43474(7) 0.26451(7) 0.0571(4) Uani d . 1 1 C C6 0.35088(18) 0.40900(8) 0.24366(9) 0.0408(4) Uani d . 1 1 O O7 0.24172(16) 0.15482(6) 0.18935(8) 0.0616(4) Uani d . 1 1 C C7 0.1926(2) 0.20376(8) 0.18419(9) 0.0436(4) Uani d . 1 1 N N4 0.06544(15) 0.20986(7) 0.18926(7) 0.0405(4) Uani d . 1 1 O O8 -0.07996(16) 0.13342(7) 0.17083(7) 0.0669(5) Uani d . 1 1 C C8 0.00609(19) 0.15568(8) 0.20559(9) 0.0444(5) Uani d . 1 1 C C11 0.05471(19) 0.13301(8) 0.26695(9) 0.0417(4) Uani d . 1 1 C C12 0.11227(18) 0.17018(8) 0.31334(8) 0.0407(4) Uani d . 1 1 H H12 0.1274 0.2098 0.3055 0.049 Uiso calc R 1 1 C C13 0.14713(19) 0.14824(9) 0.37129(9) 0.0438(4) Uani d . 1 1 C C14 0.1284(2) 0.08870(9) 0.38258(10) 0.0553(5) Uani d . 1 1 H H14 0.1524 0.0739 0.4215 0.066 Uiso calc R 1 1 C C15 0.0743(3) 0.05144(10) 0.33620(11) 0.0645(7) Uani d . 1 1 H H15 0.0635 0.0113 0.3438 0.077 Uiso calc R 1 1 C C16 0.0359(2) 0.07337(9) 0.27849(10) 0.0549(5) Uani d . 1 1 H H16 -0.0024 0.0483 0.2474 0.066 Uiso calc R 1 1 C C11A 0.38579(19) 0.21038(9) 0.37715(9) 0.0463(5) Uani d . 1 1 N N12A 0.40890(18) 0.15260(8) 0.37348(8) 0.0527(4) Uani d . 1 1 C C13A 0.4729(2) 0.13613(10) 0.33154(10) 0.0535(5) Uani d . 1 1 H H13A 0.4867 0.0957 0.3268 0.064 Uiso calc R 1 1 C C14A 0.52007(19) 0.17554(9) 0.29475(10) 0.0491(5) Uani d . 1 1 C C15A 0.5028(2) 0.23589(10) 0.30320(10) 0.0539(5) Uani d . 1 1 H H15A 0.5382 0.2638 0.2811 0.065 Uiso calc R 1 1 C C16A 0.4330(2) 0.25374(10) 0.34449(10) 0.0526(5) Uani d . 1 1 H H16A 0.4178 0.2938 0.3503 0.063 Uiso calc R 1 1 O O1A 0.6420(2) 0.18734(9) 0.21920(11) 0.1021(8) Uani d . 1 1 C C1A 0.5839(2) 0.15541(11) 0.24621(11) 0.0603(6) Uani d . 1 1 C C2A 0.6155(3) 0.07496(14) 0.18517(13) 0.0856(9) Uani d . 1 1 H H2A1 0.5775 0.0957 0.1490 0.128 Uiso calc R 1 1 H H2A2 0.5962 0.0333 0.1803 0.128 Uiso calc R 1 1 H H2A3 0.7064 0.0805 0.1931 0.128 Uiso calc R 1 1 O O2A 0.56501(18) 0.09792(7) 0.23468(8) 0.0699(5) Uani d . 1 1 C C21 0.2427(2) 0.30939(9) 0.47743(9) 0.0479(5) Uani d . 1 1 C C22 0.13017(19) 0.32416(8) 0.43767(9) 0.0430(4) Uani d . 1 1 H H22 0.1075 0.3044 0.4011 0.052 Uiso calc R 1 1 C C23 0.05146(19) 0.36851(9) 0.45256(9) 0.0458(5) Uani d . 1 1 C C24 0.0838(2) 0.39644(12) 0.50825(11) 0.0659(6) Uani d . 1 1 H H24 0.0319 0.4264 0.5184 0.079 Uiso calc R 1 1 C C25 0.1930(3) 0.37971(14) 0.54847(11) 0.0771(8) Uani d . 1 1 H H25 0.2127 0.3974 0.5863 0.093 Uiso calc R 1 1 C C26 0.2731(2) 0.33695(12) 0.53308(10) 0.0645(6) Uani d . 1 1 H H26 0.3476 0.3266 0.5601 0.077 Uiso calc R 1 1 C C21A -0.16031(18) 0.29351(8) 0.39325(9) 0.0410(4) Uani d . 1 1 N N22A -0.13026(16) 0.24697(7) 0.36253(8) 0.0481(4) Uani d . 1 1 C C23A -0.1622(2) 0.19371(9) 0.38118(10) 0.0476(5) Uani d . 1 1 H H23A -0.1432 0.1603 0.3604 0.057 Uiso calc R 1 1 C C24A -0.22132(19) 0.18503(8) 0.42920(9) 0.0428(4) Uani d . 1 1 C C25A -0.2507(2) 0.23456(9) 0.46015(10) 0.0512(5) Uani d . 1 1 H H25A -0.2906 0.2305 0.4927 0.061 Uiso calc R 1 1 C C26A -0.2190(2) 0.29017(9) 0.44140(10) 0.0528(5) Uani d . 1 1 H H26A -0.2373 0.3244 0.4611 0.063 Uiso calc R 1 1 O O3A -0.2326(2) 0.08049(7) 0.41664(8) 0.0762(5) Uani d . 1 1 C C3A -0.2554(2) 0.12334(9) 0.44377(10) 0.0489(5) Uani d . 1 1 C C4A -0.3591(4) 0.06359(12) 0.50494(16) 0.0993(12) Uani d . 1 1 H H4A1 -0.4373 0.0538 0.4775 0.149 Uiso calc R 1 1 H H4A2 -0.3738 0.0647 0.5453 0.149 Uiso calc R 1 1 H H4A3 -0.2957 0.0340 0.5022 0.149 Uiso calc R 1 1 O O4A -0.3145(2) 0.12144(7) 0.48944(8) 0.0736(5) Uani d . 1 1 C C31 -0.16309(17) 0.40963(8) 0.27486(9) 0.0396(4) Uani d . 1 1 C C32 -0.03647(17) 0.40921(8) 0.26872(8) 0.0384(4) Uani d . 1 1 H H32 0.0238 0.3870 0.2951 0.046 Uiso calc R 1 1 C C33 -0.00017(18) 0.44204(8) 0.22318(8) 0.0384(4) Uani d . 1 1 C C34 -0.09054(19) 0.47605(9) 0.18452(9) 0.0450(5) Uani d . 1 1 H H34 -0.0669 0.4971 0.1532 0.054 Uiso calc R 1 1 C C35 -0.21488(19) 0.47864(9) 0.19256(10) 0.0489(5) Uani d . 1 1 H H35 -0.2738 0.5032 0.1682 0.059 Uiso calc R 1 1 C C36 -0.25167(19) 0.44482(9) 0.23679(9) 0.0466(5) Uani d . 1 1 H H36 -0.3363 0.4455 0.2412 0.056 Uiso calc R 1 1 C C31A 0.24288(17) 0.45518(8) 0.31615(9) 0.0393(4) Uani d . 1 1 N N32A 0.29189(17) 0.42068(7) 0.36269(7) 0.0471(4) Uani d . 1 1 C C33A 0.3098(2) 0.44536(9) 0.41730(9) 0.0501(5) Uani d . 1 1 H H33A 0.3464 0.4223 0.4504 0.060 Uiso calc R 1 1 C C34A 0.2766(2) 0.50355(9) 0.42736(10) 0.0479(5) Uani d . 1 1 C C35A 0.2243(2) 0.53745(9) 0.37797(10) 0.0554(5) Uani d . 1 1 H H35A 0.1994 0.5764 0.3831 0.067 Uiso calc R 1 1 C C36A 0.2088(2) 0.51362(9) 0.32106(10) 0.0506(5) Uani d . 1 1 H H36A 0.1765 0.5363 0.2871 0.061 Uiso calc R 1 1 O O5A 0.2480(2) 0.57656(9) 0.49846(9) 0.0932(7) Uani d . 1 1 C C5A 0.2945(2) 0.53020(11) 0.48872(11) 0.0589(6) Uani d . 1 1 C C6A 0.3814(3) 0.51744(16) 0.59240(12) 0.0906(10) Uani d . 1 1 H H6A1 0.4135 0.5574 0.5948 0.136 Uiso calc R 1 1 H H6A2 0.4409 0.4922 0.6184 0.136 Uiso calc R 1 1 H H6A3 0.3006 0.5166 0.6047 0.136 Uiso calc R 1 1 O O6A 0.36492(18) 0.49632(9) 0.53073(8) 0.0727(5) Uani d . 1 1 C C41 0.34559(18) 0.35574(8) 0.20463(9) 0.0412(4) Uani d . 1 1 C C42 0.26049(17) 0.30969(8) 0.20754(8) 0.0387(4) Uani d . 1 1 H H42 0.1986 0.3137 0.2308 0.046 Uiso calc R 1 1 C C43 0.26811(18) 0.25763(8) 0.17566(9) 0.0414(4) Uani d . 1 1 C C44 0.3569(2) 0.25264(10) 0.13941(10) 0.0534(5) Uani d . 1 1 H H44 0.3623 0.2176 0.1183 0.064 Uiso calc R 1 1 C C45 0.4379(2) 0.29944(11) 0.13421(11) 0.0611(6) Uani d . 1 1 H H45 0.4945 0.2967 0.1081 0.073 Uiso calc R 1 1 C C46 0.4342(2) 0.35029(10) 0.16793(10) 0.0514(5) Uani d . 1 1 H H46 0.4914 0.3811 0.1660 0.062 Uiso calc R 1 1 C C41A -0.01798(18) 0.25496(8) 0.15947(8) 0.0393(4) Uani d . 1 1 N N42A 0.01418(15) 0.27914(7) 0.11119(7) 0.0450(4) Uani d . 1 1 C C43A -0.06151(19) 0.32277(9) 0.08422(9) 0.0461(5) Uani d . 1 1 H H43A -0.0391 0.3416 0.0514 0.055 Uiso calc R 1 1 C C44A -0.17069(18) 0.34142(8) 0.10229(8) 0.0414(4) Uani d . 1 1 C C45A -0.2031(2) 0.31376(9) 0.15181(9) 0.0470(5) Uani d . 1 1 H H45A -0.2773 0.3245 0.1646 0.056 Uiso calc R 1 1 C C46A -0.12450(19) 0.27053(9) 0.18160(9) 0.0460(5) Uani d . 1 1 H H46A -0.1424 0.2522 0.2157 0.055 Uiso calc R 1 1 O O7A -0.21082(15) 0.42144(7) 0.03253(7) 0.0601(4) Uani d . 1 1 C C7A -0.2484(2) 0.38948(9) 0.06763(9) 0.0451(5) Uani d . 1 1 C C8A -0.4476(3) 0.43701(13) 0.04686(12) 0.0743(8) Uani d . 1 1 H H8A1 -0.4071 0.4753 0.0526 0.112 Uiso calc R 1 1 H H8A2 -0.5266 0.4382 0.0608 0.112 Uiso calc R 1 1 H H8A3 -0.4643 0.4269 0.0048 0.112 Uiso calc R 1 1 O O8A -0.36477(14) 0.39304(7) 0.08034(7) 0.0562(4) Uani d . 1 1 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 O1 0.0883(12) 0.0569(9) 0.0402(8) -0.0023(8) 0.0177(8) 0.0020(7) C1 0.0572(12) 0.0431(11) 0.0373(11) 0.0079(9) 0.0058(9) 0.0059(8) N1 0.0537(10) 0.0470(9) 0.0398(9) 0.0027(8) 0.0019(8) -0.0055(7) O2 0.0506(10) 0.0993(14) 0.0687(11) 0.0036(9) -0.0076(8) -0.0306(10) C2 0.0536(13) 0.0560(13) 0.0393(11) 0.0045(10) -0.0052(9) -0.0036(9) O3 0.0702(10) 0.0384(8) 0.0591(9) 0.0002(7) 0.0103(8) -0.0013(7) C3 0.0476(11) 0.0402(11) 0.0441(11) -0.0022(8) 0.0138(9) -0.0011(8) N2 0.0426(9) 0.0374(8) 0.0463(9) -0.0031(7) 0.0049(7) 0.0058(7) O4 0.0444(9) 0.0718(11) 0.0969(13) -0.0200(8) -0.0104(8) 0.0328(10) C4 0.0370(11) 0.0410(10) 0.0571(13) -0.0020(8) 0.0036(9) 0.0065(9) O5 0.0600(10) 0.0840(11) 0.0443(9) 0.0131(8) 0.0164(7) 0.0142(8) C5 0.0449(11) 0.0393(10) 0.0397(11) 0.0012(8) 0.0091(8) 0.0026(8) N3 0.0365(8) 0.0402(8) 0.0412(9) -0.0009(6) 0.0083(7) -0.0042(7) O6 0.0410(8) 0.0557(9) 0.0762(11) -0.0101(7) 0.0157(7) -0.0162(8) C6 0.0384(10) 0.0390(10) 0.0460(11) -0.0034(8) 0.0112(8) 0.0006(8) O7 0.0690(10) 0.0387(8) 0.0800(11) 0.0105(7) 0.0222(8) -0.0017(7) C7 0.0524(12) 0.0388(11) 0.0382(10) 0.0037(9) 0.0057(9) -0.0027(8) N4 0.0430(9) 0.0344(8) 0.0410(9) -0.0014(7) 0.0015(7) 0.0055(6) O8 0.0757(11) 0.0550(9) 0.0570(10) -0.0229(8) -0.0171(8) 0.0085(7) C8 0.0502(11) 0.0371(10) 0.0417(11) -0.0047(9) -0.0007(9) 0.0012(8) C11 0.0466(11) 0.0367(10) 0.0402(10) -0.0009(8) 0.0049(8) 0.0036(8) C12 0.0446(11) 0.0345(9) 0.0419(11) 0.0013(8) 0.0057(8) 0.0036(8) C13 0.0506(11) 0.0425(10) 0.0370(10) 0.0030(9) 0.0061(9) 0.0023(8) C14 0.0763(15) 0.0465(12) 0.0406(12) 0.0013(11) 0.0061(10) 0.0095(9) C15 0.0992(19) 0.0371(11) 0.0534(14) -0.0091(11) 0.0067(13) 0.0091(10) C16 0.0753(15) 0.0370(11) 0.0485(12) -0.0083(10) 0.0032(11) 0.0017(9) C11A 0.0474(11) 0.0476(12) 0.0399(11) 0.0034(9) -0.0007(9) -0.0020(9) N12A 0.0602(11) 0.0467(10) 0.0518(11) 0.0089(8) 0.0130(9) 0.0052(8) C13A 0.0570(13) 0.0463(12) 0.0581(13) 0.0070(10) 0.0143(11) 0.0034(10) C14A 0.0421(11) 0.0515(12) 0.0516(12) 0.0003(9) 0.0047(9) 0.0011(9) C15A 0.0526(12) 0.0526(13) 0.0541(13) -0.0098(10) 0.0052(10) 0.0044(10) C16A 0.0586(13) 0.0443(11) 0.0518(13) -0.0018(10) 0.0036(10) -0.0012(9) O1A 0.1188(18) 0.0823(14) 0.1288(19) -0.0153(12) 0.0811(16) 0.0038(13) C1A 0.0551(13) 0.0645(15) 0.0644(15) -0.0024(11) 0.0196(11) 0.0064(12) C2A 0.106(2) 0.088(2) 0.0753(19) 0.0105(17) 0.0476(17) -0.0042(15) O2A 0.0875(12) 0.0603(10) 0.0710(11) 0.0001(9) 0.0373(10) -0.0038(8) C21 0.0535(12) 0.0501(11) 0.0370(11) 0.0013(9) 0.0017(9) -0.0027(9) C22 0.0501(11) 0.0432(11) 0.0337(10) -0.0045(9) 0.0041(8) -0.0031(8) C23 0.0490(11) 0.0474(11) 0.0404(11) -0.0026(9) 0.0076(9) -0.0036(9) C24 0.0662(15) 0.0788(17) 0.0531(14) 0.0086(13) 0.0132(12) -0.0201(12) C25 0.0755(17) 0.109(2) 0.0427(13) 0.0112(16) 0.0021(12) -0.0270(14) C26 0.0652(15) 0.0843(17) 0.0387(12) 0.0099(13) -0.0018(10) -0.0101(11) C21A 0.0393(10) 0.0373(10) 0.0451(11) -0.0017(8) 0.0058(8) 0.0038(8) N22A 0.0517(10) 0.0426(9) 0.0527(10) -0.0038(7) 0.0171(8) -0.0013(8) C23A 0.0529(12) 0.0386(10) 0.0534(12) -0.0004(9) 0.0162(10) -0.0045(9) C24A 0.0460(11) 0.0371(10) 0.0436(11) 0.0005(8) 0.0049(9) 0.0016(8) C25A 0.0692(14) 0.0419(11) 0.0469(12) -0.0006(10) 0.0225(10) 0.0009(9) C26A 0.0711(14) 0.0366(11) 0.0552(13) -0.0022(10) 0.0235(11) -0.0050(9) O3A 0.1179(15) 0.0405(9) 0.0817(12) -0.0066(9) 0.0473(11) -0.0070(8) C3A 0.0585(13) 0.0400(11) 0.0484(12) -0.0002(9) 0.0115(10) 0.0013(9) C4A 0.158(3) 0.0497(15) 0.111(3) -0.0145(17) 0.077(2) 0.0125(15) O4A 0.1177(15) 0.0417(8) 0.0746(11) -0.0040(9) 0.0503(11) 0.0041(8) C31 0.0361(10) 0.0372(10) 0.0430(11) -0.0016(7) 0.0020(8) 0.0017(8) C32 0.0369(10) 0.0365(9) 0.0387(10) 0.0010(7) 0.0002(8) 0.0012(8) C33 0.0384(10) 0.0371(9) 0.0379(10) -0.0015(8) 0.0031(8) -0.0025(8) C34 0.0481(11) 0.0418(11) 0.0425(11) -0.0007(8) 0.0032(9) 0.0053(8) C35 0.0433(11) 0.0469(11) 0.0514(12) 0.0065(9) -0.0023(9) 0.0102(9) C36 0.0340(10) 0.0471(11) 0.0556(13) 0.0016(8) 0.0018(9) 0.0045(9) C31A 0.0356(10) 0.0388(10) 0.0435(11) -0.0035(8) 0.0079(8) -0.0022(8) N32A 0.0568(10) 0.0389(9) 0.0443(10) 0.0038(7) 0.0073(8) -0.0026(7) C33A 0.0595(13) 0.0466(11) 0.0427(11) 0.0021(9) 0.0067(10) -0.0034(9) C34A 0.0516(12) 0.0444(11) 0.0495(12) -0.0061(9) 0.0145(9) -0.0089(9) C35A 0.0682(14) 0.0384(11) 0.0609(14) 0.0028(10) 0.0160(11) -0.0097(10) C36A 0.0571(13) 0.0396(11) 0.0541(13) 0.0036(9) 0.0087(10) 0.0017(9) O5A 0.1380(19) 0.0680(12) 0.0766(13) 0.0156(12) 0.0285(13) -0.0255(10) C5A 0.0647(15) 0.0589(14) 0.0568(14) -0.0084(12) 0.0214(12) -0.0161(11) C6A 0.084(2) 0.132(3) 0.0532(16) -0.0015(19) 0.0090(14) -0.0286(17) O6A 0.0762(11) 0.0894(13) 0.0500(10) 0.0063(10) 0.0070(8) -0.0193(9) C41 0.0393(10) 0.0420(10) 0.0424(11) 0.0007(8) 0.0083(8) -0.0008(8) C42 0.0381(10) 0.0408(10) 0.0379(10) 0.0034(8) 0.0091(8) 0.0007(8) C43 0.0406(10) 0.0407(10) 0.0409(10) 0.0012(8) 0.0033(8) -0.0012(8) C44 0.0557(13) 0.0538(12) 0.0523(13) 0.0028(10) 0.0150(10) -0.0127(10) C45 0.0570(14) 0.0724(15) 0.0612(14) -0.0060(11) 0.0291(11) -0.0132(12) C46 0.0450(11) 0.0558(12) 0.0570(13) -0.0068(9) 0.0190(10) -0.0065(10) C41A 0.0452(11) 0.0350(9) 0.0345(10) -0.0039(8) 0.0003(8) 0.0004(7) N42A 0.0453(9) 0.0480(9) 0.0408(9) 0.0018(7) 0.0065(7) 0.0061(7) C43A 0.0499(12) 0.0448(11) 0.0417(11) -0.0014(9) 0.0046(9) 0.0110(9) C44A 0.0419(10) 0.0396(10) 0.0390(10) -0.0018(8) -0.0004(8) 0.0012(8) C45A 0.0454(11) 0.0497(11) 0.0448(11) 0.0033(9) 0.0065(9) 0.0024(9) C46A 0.0496(12) 0.0482(11) 0.0398(11) 0.0000(9) 0.0084(9) 0.0086(9) O7A 0.0687(10) 0.0498(9) 0.0595(10) 0.0010(7) 0.0077(8) 0.0163(7) C7A 0.0520(12) 0.0398(10) 0.0400(11) 0.0012(9) 0.0008(9) -0.0004(9) C8A 0.0709(16) 0.0835(18) 0.0655(16) 0.0344(14) 0.0065(13) 0.0175(14) O8A 0.0560(9) 0.0600(9) 0.0504(9) 0.0153(7) 0.0060(7) 0.0096(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 C1 N1 120.98(19) O1 C1 C13 121.7(2) N1 C1 C13 117.33(17) C1 N1 C2 120.45(17) C1 N1 C11A 120.60(17) C2 N1 C11A 117.07(17) O2 C2 N1 119.9(2) O2 C2 C21 121.9(2) N1 C2 C21 117.97(18) O3 C3 N2 121.49(19) O3 C3 C23 122.06(19) N2 C3 C23 116.35(17) C3 N2 C4 121.16(16) C3 N2 C21A 121.25(16) C4 N2 C21A 115.10(15) O4 C4 N2 120.22(18) O4 C4 C31 121.10(19) N2 C4 C31 118.46(16) O5 C5 N3 120.27(18) O5 C5 C33 121.95(18) N3 C5 C33 117.74(16) C5 N3 C6 116.53(15) C5 N3 C31A 122.64(15) C6 N3 C31A 115.83(15) O6 C6 N3 120.18(17) O6 C6 C41 123.34(18) N3 C6 C41 116.40(16) O7 C7 N4 119.41(18) O7 C7 C43 120.93(19) N4 C7 C43 119.59(16) C7 N4 C41A 123.85(15) C7 N4 C8 114.91(15) C41A N4 C8 116.92(15) O8 C8 N4 120.03(18) O8 C8 C11 123.73(18) N4 C8 C11 116.18(16) C12 C11 C16 119.87(18) C12 C11 C8 121.68(17) C16 C11 C8 118.37(18) C13 C12 C11 119.93(18) C13 C12 H12 120.0 C11 C12 H12 120.0 C12 C13 C14 119.98(19) C12 C13 C1 121.39(17) C14 C13 C1 118.60(18) C15 C14 C13 120.06(19) C15 C14 H14 120.0 C13 C14 H14 120.0 C14 C15 C16 120.3(2) C14 C15 H15 119.8 C16 C15 H15 119.8 C15 C16 C11 119.8(2) C15 C16 H16 120.1 C11 C16 H16 120.1 N12A C11A C16A 124.4(2) N12A C11A N1 115.30(18) C16A C11A N1 120.28(18) C11A N12A C13A 116.48(19) N12A C13A C14A 123.8(2) N12A C13A H13A 118.1 C14A C13A H13A 118.1 C13A C14A C15A 118.0(2) C13A C14A C1A 122.2(2) C15A C14A C1A 119.8(2) C16A C15A C14A 119.1(2) C16A C15A H15A 120.4 C14A C15A H15A 120.4 C15A C16A C11A 117.9(2) C15A C16A H16A 121.0 C11A C16A H16A 121.0 O1A C1A O2A 123.9(2) O1A C1A C14A 124.3(2) O2A C1A C14A 111.72(19) O2A C2A H2A1 109.5 O2A C2A H2A2 109.5 H2A1 C2A H2A2 109.5 O2A C2A H2A3 109.5 H2A1 C2A H2A3 109.5 H2A2 C2A H2A3 109.5 C1A O2A C2A 116.0(2) C26 C21 C22 119.8(2) C26 C21 C2 117.73(19) C22 C21 C2 121.68(18) C21 C22 C23 120.05(18) C21 C22 H22 120.0 C23 C22 H22 120.0 C22 C23 C24 119.6(2) C22 C23 C3 120.28(17) C24 C23 C3 119.43(19) C25 C24 C23 119.9(2) C25 C24 H24 120.1 C23 C24 H24 120.1 C26 C25 C24 120.6(2) C26 C25 H25 119.7 C24 C25 H25 119.7 C25 C26 C21 120.0(2) C25 C26 H26 120.0 C21 C26 H26 120.0 N22A C21A C26A 124.94(18) N22A C21A N2 114.24(17) C26A C21A N2 120.75(17) C21A N22A C23A 115.74(17) N22A C23A C24A 124.31(18) N22A C23A H23A 117.8 C24A C23A H23A 117.8 C23A C24A C25A 118.23(18) C23A C24A C3A 118.63(18) C25A C24A C3A 123.09(18) C26A C25A C24A 118.41(19) C26A C25A H25A 120.8 C24A C25A H25A 120.8 C21A C26A C25A 118.38(19) C21A C26A H26A 120.8 C25A C26A H26A 120.8 O3A C3A O4A 123.96(19) O3A C3A C24A 123.6(2) O4A C3A C24A 112.47(17) O4A C4A H4A1 109.5 O4A C4A H4A2 109.5 H4A1 C4A H4A2 109.5 O4A C4A H4A3 109.5 H4A1 C4A H4A3 109.5 H4A2 C4A H4A3 109.5 C3A O4A C4A 116.87(19) C32 C31 C36 119.73(18) C32 C31 C4 122.29(17) C36 C31 C4 117.41(17) C33 C32 C31 119.78(17) C33 C32 H32 120.1 C31 C32 H32 120.1 C32 C33 C34 119.83(18) C32 C33 C5 122.21(17) C34 C33 C5 117.71(17) C35 C34 C33 120.22(18) C35 C34 H34 119.9 C33 C34 H34 119.9 C36 C35 C34 119.88(18) C36 C35 H35 120.1 C34 C35 H35 120.1 C35 C36 C31 120.45(18) C35 C36 H36 119.8 C31 C36 H36 119.8 N32A C31A C36A 124.21(18) N32A C31A N3 114.33(16) C36A C31A N3 121.40(18) C31A N32A C33A 116.94(17) N32A C33A C34A 123.5(2) N32A C33A H33A 118.2 C34A C33A H33A 118.2 C35A C34A C33A 117.65(19) C35A C34A C5A 119.4(2) C33A C34A C5A 123.0(2) C36A C35A C34A 119.93(19) C36A C35A H35A 120.0 C34A C35A H35A 120.0 C31A C36A C35A 117.7(2) C31A C36A H36A 121.1 C35A C36A H36A 121.1 O5A C5A O6A 124.4(2) O5A C5A C34A 123.0(2) O6A C5A C34A 112.7(2) O6A C6A H6A1 109.5 O6A C6A H6A2 109.5 H6A1 C6A H6A2 109.5 O6A C6A H6A3 109.5 H6A1 C6A H6A3 109.5 H6A2 C6A H6A3 109.5 C5A O6A C6A 116.3(2) C46 C41 C42 119.74(18) C46 C41 C6 118.76(17) C42 C41 C6 121.32(17) C43 C42 C41 119.77(17) C43 C42 H42 120.1 C41 C42 H42 120.1 C44 C43 C42 119.93(18) C44 C43 C7 117.87(17) C42 C43 C7 121.86(17) C43 C44 C45 120.46(19) C43 C44 H44 119.8 C45 C44 H44 119.8 C46 C45 C44 119.6(2) C46 C45 H45 120.2 C44 C45 H45 120.2 C45 C46 C41 120.3(2) C45 C46 H46 119.8 C41 C46 H46 119.8 N42A C41A C46A 124.53(18) N42A C41A N4 116.09(17) C46A C41A N4 119.38(17) C41A N42A C43A 116.30(17) N42A C43A C44A 123.86(18) N42A C43A H43A 118.1 C44A C43A H43A 118.1 C43A C44A C45A 118.01(18) C43A C44A C7A 118.69(17) C45A C44A C7A 123.29(18) C46A C45A C44A 119.22(19) C46A C45A H45A 120.4 C44A C45A H45A 120.4 C45A C46A C41A 117.99(18) C45A C46A H46A 121.0 C41A C46A H46A 121.0 O7A C7A O8A 124.01(19) O7A C7A C44A 123.98(19) O8A C7A C44A 112.00(17) O8A C8A H8A1 109.5 O8A C8A H8A2 109.5 H8A1 C8A H8A2 109.5 O8A C8A H8A3 109.5 H8A1 C8A H8A3 109.5 H8A2 C8A H8A3 109.5 C7A O8A C8A 115.33(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.208(2) C1 N1 1.407(3) C1 C13 1.494(3) N1 C2 1.425(3) N1 C11A 1.430(3) O2 C2 1.201(3) C2 C21 1.478(3) O3 C3 1.208(2) C3 N2 1.405(3) C3 C23 1.484(3) N2 C4 1.415(3) N2 C21A 1.446(2) O4 C4 1.200(2) C4 C31 1.484(3) O5 C5 1.205(2) C5 N3 1.407(2) C5 C33 1.488(3) N3 C6 1.431(2) N3 C31A 1.432(2) O6 C6 1.200(2) C6 C41 1.483(3) O7 C7 1.215(2) C7 N4 1.393(3) C7 C43 1.490(3) N4 C41A 1.427(2) N4 C8 1.456(2) O8 C8 1.193(2) C8 C11 1.474(3) C11 C12 1.386(3) C11 C16 1.389(3) C12 C13 1.382(3) C12 H12 0.9300 C13 C14 1.385(3) C14 C15 1.377(3) C14 H14 0.9300 C15 C16 1.380(3) C15 H15 0.9300 C16 H16 0.9300 C11A N12A 1.328(3) C11A C16A 1.380(3) N12A C13A 1.332(3) C13A C14A 1.380(3) C13A H13A 0.9300 C14A C15A 1.388(3) C14A C1A 1.479(3) C15A C16A 1.371(3) C15A H15A 0.9300 C16A H16A 0.9300 O1A C1A 1.196(3) C1A O2A 1.326(3) C2A O2A 1.437(3) C2A H2A1 0.9600 C2A H2A2 0.9600 C2A H2A3 0.9600 C21 C26 1.384(3) C21 C22 1.388(3) C22 C23 1.390(3) C22 H22 0.9300 C23 C24 1.390(3) C24 C25 1.380(4) C24 H24 0.9300 C25 C26 1.378(4) C25 H25 0.9300 C26 H26 0.9300 C21A N22A 1.332(3) C21A C26A 1.367(3) N22A C23A 1.337(3) C23A C24A 1.380(3) C23A H23A 0.9300 C24A C25A 1.386(3) C24A C3A 1.488(3) C25A C26A 1.384(3) C25A H25A 0.9300 C26A H26A 0.9300 O3A C3A 1.195(3) C3A O4A 1.319(3) C4A O4A 1.453(3) C4A H4A1 0.9600 C4A H4A2 0.9600 C4A H4A3 0.9600 C31 C32 1.388(3) C31 C36 1.391(3) C32 C33 1.387(3) C32 H32 0.9300 C33 C34 1.394(3) C34 C35 1.379(3) C34 H34 0.9300 C35 C36 1.378(3) C35 H35 0.9300 C36 H36 0.9300 C31A N32A 1.329(3) C31A C36A 1.374(3) N32A C33A 1.335(3) C33A C34A 1.386(3) C33A H33A 0.9300 C34A C35A 1.376(3) C34A C5A 1.491(3) C35A C36A 1.376(3) C35A H35A 0.9300 C36A H36A 0.9300 O5A C5A 1.194(3) C5A O6A 1.328(3) C6A O6A 1.453(3) C6A H6A1 0.9600 C6A H6A2 0.9600 C6A H6A3 0.9600 C41 C46 1.388(3) C41 C42 1.389(3) C42 C43 1.387(3) C42 H42 0.9300 C43 C44 1.381(3) C44 C45 1.382(3) C44 H44 0.9300 C45 C46 1.381(3) C45 H45 0.9300 C46 H46 0.9300 C41A N42A 1.328(2) C41A C46A 1.379(3) N42A C43A 1.338(2) C43A C44A 1.378(3) C43A H43A 0.9300 C44A C45A 1.388(3) C44A C7A 1.487(3) C45A C46A 1.370(3) C45A H45A 0.9300 C46A H46A 0.9300 O7A C7A 1.201(2) C7A O8A 1.334(2) C8A O8A 1.437(3) C8A H8A1 0.9600 C8A H8A2 0.9600 C8A H8A3 0.9600 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _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 C4A H4A2 O5 4_566 0.96 2.56 3.491(4) 165 yes C6A H6A3 O3 3_566 0.96 2.58 3.461(4) 153 yes C26A H26A O5A 3_566 0.93 2.42 3.333(3) 167 yes C15A H15A O4 1_655 0.93 2.38 3.133(3) 138 yes C35A H35A O7 2 0.93 2.57 3.107(3) 117 yes C36 H36 O6 1_455 0.93 2.48 3.400(2) 171 yes C12 H12 N4 . 0.93 2.58 2.897(2) 100 no C13A H13A O2A . 0.93 2.40 2.722(3) 100 no C23A H23A O3A . 0.93 2.50 2.818(3) 100 no C33A H33A O6A . 0.93 2.45 2.768(3) 100 no 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 O1 C1 N1 C2 -9.7(3) C13 C1 N1 C2 168.39(17) O1 C1 N1 C11A 154.23(19) C13 C1 N1 C11A -27.7(3) C1 N1 C2 O2 140.5(2) C11A N1 C2 O2 -24.0(3) C1 N1 C2 C21 -45.2(3) C11A N1 C2 C21 150.33(19) O3 C3 N2 C4 13.2(3) C23 C3 N2 C4 -163.31(17) O3 C3 N2 C21A -148.00(19) C23 C3 N2 C21A 35.5(2) C3 N2 C4 O4 -142.5(2) C21A N2 C4 O4 19.8(3) C3 N2 C4 C31 42.9(3) C21A N2 C4 C31 -154.83(17) O5 C5 N3 C6 -13.0(3) C33 C5 N3 C6 164.84(16) O5 C5 N3 C31A 140.89(19) C33 C5 N3 C31A -41.3(2) C5 N3 C6 O6 127.8(2) C31A N3 C6 O6 -27.9(3) C5 N3 C6 C41 -55.4(2) C31A N3 C6 C41 148.91(17) O7 C7 N4 C41A -150.95(19) C43 C7 N4 C41A 32.1(3) O7 C7 N4 C8 4.9(3) C43 C7 N4 C8 -172.03(17) C7 N4 C8 O8 -114.6(2) C41A N4 C8 O8 43.0(3) C7 N4 C8 C11 68.0(2) C41A N4 C8 C11 -134.40(18) O8 C8 C11 C12 -152.3(2) N4 C8 C11 C12 24.9(3) O8 C8 C11 C16 24.5(3) N4 C8 C11 C16 -158.29(19) C16 C11 C12 C13 -2.0(3) C8 C11 C12 C13 174.68(19) C11 C12 C13 C14 2.1(3) C11 C12 C13 C1 -175.73(18) O1 C1 C13 C12 128.9(2) N1 C1 C13 C12 -49.2(3) O1 C1 C13 C14 -49.0(3) N1 C1 C13 C14 132.9(2) C12 C13 C14 C15 -0.4(3) C1 C13 C14 C15 177.5(2) C13 C14 C15 C16 -1.4(4) C14 C15 C16 C11 1.5(4) C12 C11 C16 C15 0.2(3) C8 C11 C16 C15 -176.6(2) C1 N1 C11A N12A -33.3(3) C2 N1 C11A N12A 131.2(2) C1 N1 C11A C16A 144.1(2) C2 N1 C11A C16A -51.4(3) C16A C11A N12A C13A -5.9(3) N1 C11A N12A C13A 171.38(18) C11A N12A C13A C14A 3.1(3) N12A C13A C14A C15A 1.9(3) N12A C13A C14A C1A -176.2(2) C13A C14A C15A C16A -4.3(3) C1A C14A C15A C16A 173.9(2) C14A C15A C16A C11A 1.8(3) N12A C11A C16A C15A 3.6(3) N1 C11A C16A C15A -173.61(19) C13A C14A C1A O1A -168.7(3) C15A C14A C1A O1A 13.2(4) C13A C14A C1A O2A 13.6(3) C15A C14A C1A O2A -164.5(2) O1A C1A O2A C2A -2.1(4) C14A C1A O2A C2A 175.6(2) O2 C2 C21 C26 -31.0(3) N1 C2 C21 C26 154.7(2) O2 C2 C21 C22 138.8(2) N1 C2 C21 C22 -35.4(3) C26 C21 C22 C23 3.1(3) C2 C21 C22 C23 -166.5(2) C21 C22 C23 C24 -2.2(3) C21 C22 C23 C3 168.33(19) O3 C3 C23 C22 -131.0(2) N2 C3 C23 C22 45.5(3) O3 C3 C23 C24 39.6(3) N2 C3 C23 C24 -143.9(2) C22 C23 C24 C25 -0.5(4) C3 C23 C24 C25 -171.1(2) C23 C24 C25 C26 2.4(4) C24 C25 C26 C21 -1.6(5) C22 C21 C26 C25 -1.2(4) C2 C21 C26 C25 168.8(3) C3 N2 C21A N22A -125.4(2) C4 N2 C21A N22A 72.3(2) C3 N2 C21A C26A 57.5(3) C4 N2 C21A C26A -104.8(2) C26A C21A N22A C23A 0.5(3) N2 C21A N22A C23A -176.45(17) C21A N22A C23A C24A -0.6(3) N22A C23A C24A C25A 0.4(3) N22A C23A C24A C3A 178.0(2) C23A C24A C25A C26A -0.1(3) C3A C24A C25A C26A -177.5(2) N22A C21A C26A C25A -0.2(3) N2 C21A C26A C25A 176.57(19) C24A C25A C26A C21A 0.0(3) C23A C24A C3A O3A 1.2(3) C25A C24A C3A O3A 178.6(2) C23A C24A C3A O4A -178.2(2) C25A C24A C3A O4A -0.8(3) O3A C3A O4A C4A -3.1(4) C24A C3A O4A C4A 176.3(2) O4 C4 C31 C32 -139.2(2) N2 C4 C31 C32 35.4(3) O4 C4 C31 C36 32.2(3) N2 C4 C31 C36 -153.30(19) C36 C31 C32 C33 -2.5(3) C4 C31 C32 C33 168.61(18) C31 C32 C33 C34 1.1(3) C31 C32 C33 C5 -173.04(17) O5 C5 C33 C32 145.4(2) N3 C5 C33 C32 -32.4(3) O5 C5 C33 C34 -28.9(3) N3 C5 C33 C34 153.35(17) C32 C33 C34 C35 2.0(3) C5 C33 C34 C35 176.44(18) C33 C34 C35 C36 -3.7(3) C34 C35 C36 C31 2.3(3) C32 C31 C36 C35 0.8(3) C4 C31 C36 C35 -170.72(19) C5 N3 C31A N32A 143.78(18) C6 N3 C31A N32A -62.2(2) C5 N3 C31A C36A -38.9(3) C6 N3 C31A C36A 115.2(2) C36A C31A N32A C33A -0.7(3) N3 C31A N32A C33A 176.55(17) C31A N32A C33A C34A 1.9(3) N32A C33A C34A C35A -0.9(3) N32A C33A C34A C5A 178.6(2) C33A C34A C35A C36A -1.2(3) C5A C34A C35A C36A 179.2(2) N32A C31A C36A C35A -1.3(3) N3 C31A C36A C35A -178.44(19) C34A C35A C36A C31A 2.3(3) C35A C34A C5A O5A 11.9(4) C33A C34A C5A O5A -167.7(2) C35A C34A C5A O6A -169.3(2) C33A C34A C5A O6A 11.1(3) O5A C5A O6A C6A 2.0(4) C34A C5A O6A C6A -176.8(2) O6 C6 C41 C46 -31.0(3) N3 C6 C41 C46 152.34(18) O6 C6 C41 C42 144.2(2) N3 C6 C41 C42 -32.5(3) C46 C41 C42 C43 2.6(3) C6 C41 C42 C43 -172.50(18) C41 C42 C43 C44 -2.5(3) C41 C42 C43 C7 170.79(18) O7 C7 C43 C44 38.6(3) N4 C7 C43 C44 -144.54(19) O7 C7 C43 C42 -134.8(2) N4 C7 C43 C42 42.1(3) C42 C43 C44 C45 -0.5(3) C7 C43 C44 C45 -174.1(2) C43 C44 C45 C46 3.4(4) C44 C45 C46 C41 -3.2(4) C42 C41 C46 C45 0.2(3) C6 C41 C46 C45 175.4(2) C7 N4 C41A N42A 21.8(3) C8 N4 C41A N42A -133.57(18) C7 N4 C41A C46A -158.30(18) C8 N4 C41A C46A 46.3(2) C46A C41A N42A C43A 2.2(3) N4 C41A N42A C43A -177.94(16) C41A N42A C43A C44A -2.7(3) N42A C43A C44A C45A 0.8(3) N42A C43A C44A C7A -178.57(18) C43A C44A C45A C46A 1.7(3) C7A C44A C45A C46A -178.94(19) C44A C45A C46A C41A -2.2(3) N42A C41A C46A C45A 0.2(3) N4 C41A C46A C45A -179.66(17) C43A C44A C7A O7A -15.5(3) C45A C44A C7A O7A 165.2(2) C43A C44A C7A O8A 164.78(17) C45A C44A C7A O8A -14.6(3) O7A C7A O8A C8A 2.6(3) C44A C7A O8A C8A -177.70(19)