#------------------------------------------------------------------------------ #$Date: 2017-10-13 06:28:26 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105319.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_2105319 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 'C45 H30 N6 O12' _chemical_formula_sum 'C45 H30 N6 O12' _chemical_formula_weight 846.75 _chemical_melting_point 490 _chemical_name_common (EsIO)3 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 87.273(5) _cell_angle_beta 83.350(7) _cell_angle_gamma 89.825(4) _cell_formula_units_Z 4 _cell_length_a 16.3411(13) _cell_length_b 16.5747(4) _cell_length_c 17.4806(16) _cell_measurement_reflns_used 784 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 51.86 _cell_measurement_theta_min 2.54 _cell_volume 4697.4(6) _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 0.981 _diffrn_measured_fraction_theta_max 0.981 _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 0.083 _diffrn_reflns_av_sigmaI/netI 0.1347 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 16648 _diffrn_reflns_theta_full 51.36 _diffrn_reflns_theta_max 51.36 _diffrn_reflns_theta_min 2.55 _diffrn_standards_decay_% 1 _exptl_absorpt_coefficient_mu 0.745 _exptl_absorpt_correction_T_max 0.9889 _exptl_absorpt_correction_T_min 0.6634 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(ABSFAC, Clark and Reid, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.197 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lath _exptl_crystal_F_000 1752 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.015 _platon_squeeze_details ; ------------------------ SQUEEZE RUN on 23-2-2012 ------------------------ Void X(av) Y(av) Z(av) Volume Ang^3^ El-Count (e-) Vol/Electron Vol/Atom ========================================================================= "12-015 " PLATON-ADP-Anal Page 233 ========================================================================= 1 0.000 0.498 0.500 977 306 3.2 26 Total (Positive) Electron Count in Voids/Cell = 306 Total (Fo-Fc)map Electron Count in Unit Cell = 305 VOID-Fo-Fc-Map: Rho(min) = -0.66, Rho(max) = 3.98, RhoCutOff = 0.00 PeaksCloseToAtoms: Rho(min) = -0.72, Rho(max) = 1.02, RhoCutOff = 0.50 :: Fo-scale =0.918619E+00 - SinT/L-Min = 0.20 for Fo/Fc-Scaling :: Cycle = 25, R(F) = 0.28, Nref(Hemi) = 10049, R(F > 4SIGF) = 0.15 Nref = 3594 :: Reflection Data are READ from File : platon.fcf - ( OBS-Data) :: Reflection Data are READ from File : platon.fcf - ( OBS-Data) Total (positive electron count in voids/cell = 306) Significant Residual Model Density Excursions: -0.7, 1.0 Number of Missing reflections below sintheta/lambda = 2 Electron count uncertain N: Number of Isotropic Non-H Atoms 72 W: Number of unusual anisotropic displacement parameters 1 N: Total Potential Solvent Accessible Void Vol 978.4 Ang^3^ N: Electron Count / Cell = 306 - To be included in D(calc), F000 & Mol.Wght. The Platon SQUEEZE procedure was applied to recover 306 electrons per unit cell. PLATON Reference : Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13. As the solvent composition derives from a mixture originating from a solvent mixture of diethylether/n-hexane mixtures but with some CHCl3 and ethyl acetate from the recrystallization, it is an extimation as to what could possibly be in the solvent voids. Therefore, Dcalc, F(000), Mw remain as for the known and refined components only. Therefore no changes have been made in the formula for the calculation of intensive properties. ; _refine_diff_density_max 0.468 _refine_diff_density_min -0.354 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1141 _refine_ls_number_reflns 10048 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.914 _refine_ls_R_factor_all 0.1851 _refine_ls_R_factor_gt 0.1214 _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^)+(0.1927P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3073 _refine_ls_wR_factor_ref 0.3517 _reflns_number_gt 4137 _reflns_number_total 10048 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL 12-015 = EsIO3 in P-1 at 40kV40mA [0.5 degrees @ 32/48s to 1.10\%A] CELL 1.54184 16.3411 16.5747 17.4806 87.273 83.350 89.825 ZERR 4 0.0013 0.0004 0.0016 0.005 0.007 0.004 LATT 1 SFAC C H N O UNIT 180 120 24 48 MERG 3 OMIT -1 0 4 L.S. 8 3 FMAP 2 LIST 4 ACTA 105 CONF BOND $H BIND O52A C58A HTAB EQIV $1 1-X,1-Y,2-Z EQIV $2 2-X,-Y,-Z HTAB C35A O31A_$1 HTAB C65A O61A_$2 HTAB C12 N3 HTAB C22 N1 HTAB C23A O22A HTAB C28A O21A HTAB C33A O32A HTAB C36A O5A HTAB C38A O31A HTAB C48A O41A HTAB C55 O3A HTAB C55A O52A HTAB C63A O62A HTAB C66A O5B RTAB OO O1A O6A RTAB OO O2A O5A RTAB OO O22A O32A RTAB OO O1B O6B RTAB OO O2B O5B RTAB OO O52A O62A RTAB NN N1 N2 RTAB NN N1 N3 RTAB NN N2 N3 RTAB NN N4 N5 RTAB NN N4 N6 RTAB NN N5 N6 RTAB CC C18A C38A RTAB CC C48A C68A SIZE 0.015 0.08 0.60 TEMP 21 PLAN 10 MPLA 6 C11 C12 C13 C14 C15 C16 MPLA 6 C21 C22 C23 C24 C25 C26 MPLA 6 C31 C32 C33 C34 C35 C36 MPLA 6 C11 C12 C13 C14 C15 C16 MPLA 6 C11A N12A C13A C14A C15A C16A MPLA 6 C21A N22A C23A C24A C25A C26A MPLA 6 C31A N32A C33A C34A C35A C36A MPLA 6 C11A N12A C13A C14A C15A C16A MPLA 4 O11A O12A C17A C18A MPLA 4 O21A O22A C27A C28A MPLA 4 O31A O32A C37A C38A MPLA 4 O11A O12A C17A C18A MPLA 6 C41 C42 C43 C44 C45 C46 MPLA 6 C51 C52 C53 C54 C55 C56 MPLA 6 C61 C62 C63 C64 C65 C66 MPLA 6 C41 C42 C43 C44 C45 C46 MPLA 6 C41A N42A C43A C44A C45A C46A MPLA 6 C51A N52A C53A C54A C55A C56A MPLA 6 C61A N62A C63A C64A C65A C66A MPLA 6 C41A N42A C43A C44A C45A C46A MPLA 4 O41A O42A C47A C48A MPLA 4 O51A O52A C57A C58A MPLA 4 O61A O62A C67A C68A MPLA 4 O41A O42A C47A C48A WGHT 0.192700 FVAR 1.09534 MOLE 1 O1A 4 0.222838 0.119955 0.839863 11.00000 0.07418 0.06524 = 0.14101 -0.01195 -0.02347 0.00000 C1A 1 0.278293 0.152901 0.863270 11.00000 0.06566 0.07689 = 0.09315 -0.01476 -0.01899 -0.01465 N1 3 0.281307 0.239928 0.864432 11.00000 0.07322 0.05272 = 0.08398 0.00742 -0.01579 0.00607 O2A 4 0.197336 0.342518 0.833249 11.00000 0.08822 0.08145 = 0.11437 -0.00853 -0.00707 0.03261 C2A 1 0.238011 0.283555 0.810589 11.00000 0.06858 0.06322 = 0.10606 -0.01323 -0.01291 0.00239 O3A 4 0.465715 0.200426 0.544837 11.00000 0.13353 0.10671 = 0.10486 0.00823 0.01023 0.01940 C3A 1 0.412101 0.168912 0.591878 11.00000 0.13460 0.06651 = 0.08787 -0.01018 -0.04162 -0.01744 N2 3 0.415538 0.091987 0.618281 11.00000 0.07214 0.06892 = 0.10117 -0.01114 -0.00130 0.00899 O4A 4 0.489374 -0.020300 0.594904 11.00000 0.09499 0.09596 = 0.16998 -0.05021 -0.01619 0.00424 C4A 1 0.490687 0.051533 0.609152 11.00000 0.09912 0.07491 = 0.10298 -0.03269 -0.01276 -0.00597 O5A 4 0.680976 0.285607 0.767201 11.00000 0.09039 0.06288 = 0.12534 0.00310 0.00033 -0.01072 C5A 1 0.641299 0.224581 0.770769 11.00000 0.07460 0.04648 = 0.08789 0.01027 -0.02214 -0.00521 N3 3 0.593482 0.199844 0.839236 11.00000 0.06514 0.04222 = 0.10576 0.00704 -0.02274 -0.01024 O6A 4 0.637894 0.065845 0.846575 11.00000 0.07924 0.06381 = 0.17157 0.00998 -0.01396 0.03771 C6A 1 0.580557 0.111518 0.856795 11.00000 0.08387 0.04814 = 0.08634 0.00409 -0.01582 -0.01261 C11 1 0.493403 0.089293 0.881059 11.00000 0.07417 0.04227 = 0.05563 -0.00026 -0.01391 -0.00959 C12 1 0.426526 0.137193 0.872581 11.00000 0.07099 0.03840 = 0.08089 0.01150 -0.02580 -0.00265 AFIX 43 H12 2 0.434849 0.190888 0.855602 11.00000 -1.20000 AFIX 0 C13 1 0.346488 0.108011 0.888586 11.00000 0.05281 0.04403 = 0.08062 -0.00898 -0.01213 0.00227 C14 1 0.332530 0.028244 0.918585 11.00000 0.08170 0.04539 = 0.07626 0.00344 0.00098 -0.01170 AFIX 43 H14 2 0.279467 0.007128 0.928068 11.00000 -1.20000 AFIX 0 C15 1 0.400775 -0.018145 0.933647 11.00000 0.09297 0.03709 = 0.10386 0.00814 -0.01924 -0.01505 AFIX 43 H15 2 0.392623 -0.068480 0.959212 11.00000 -1.20000 AFIX 0 C16 1 0.479245 0.008769 0.911662 11.00000 0.08984 0.05095 = 0.10509 0.00396 -0.03003 0.00693 AFIX 43 H16 2 0.523583 -0.025612 0.916696 11.00000 -1.20000 AFIX 0 C11A 1 0.292972 0.272598 0.934439 11.00000 0.05985 0.06971 = 0.09726 -0.01950 -0.01306 0.01793 N12A 3 0.268501 0.234042 0.999423 11.00000 0.07686 0.06401 = 0.09079 -0.00835 0.00282 -0.00569 C13A 1 0.274093 0.267498 1.065610 11.00000 0.07219 0.05899 = 0.09430 -0.01860 -0.00800 -0.00614 AFIX 43 H13A 2 0.258599 0.238700 1.111963 11.00000 -1.20000 AFIX 0 C14A 1 0.303557 0.346737 1.065455 11.00000 0.04938 0.07120 = 0.09784 -0.01590 -0.01509 0.01864 C15A 1 0.332300 0.386418 0.996564 11.00000 0.07343 0.07112 = 0.10996 0.00439 -0.00761 0.01010 AFIX 43 H15A 2 0.352624 0.438842 0.995703 11.00000 -1.20000 AFIX 0 C16A 1 0.330590 0.349471 0.932741 11.00000 0.08300 0.06891 = 0.08588 0.01242 -0.00144 0.01253 AFIX 43 H16A 2 0.354007 0.373519 0.886210 11.00000 -1.20000 AFIX 0 C17A 1 0.293818 0.386861 1.142523 11.00000 0.05353 0.07397 = 0.13135 -0.00897 -0.01118 0.00197 O11A 4 0.285558 0.349471 1.202843 11.00000 0.10857 0.10878 = 0.14283 -0.02481 -0.02515 0.00251 O12A 4 0.300966 0.464784 1.135900 11.00000 0.09998 0.07905 = 0.15739 -0.04338 0.00877 -0.01881 C18A 1 0.285893 0.508018 1.210685 11.00000 0.15257 0.12549 = 0.23806 -0.10236 0.01798 -0.03228 AFIX 137 H18A 2 0.306071 0.475548 1.251394 11.00000 -1.50000 H18B 2 0.227878 0.516885 1.223002 11.00000 -1.50000 H18C 2 0.314181 0.559009 1.205031 11.00000 -1.50000 AFIX 0 C21 1 0.252670 0.266999 0.727968 11.00000 0.06752 0.04710 = 0.09078 -0.01637 -0.00881 0.00145 C22 1 0.319292 0.222037 0.700758 11.00000 0.08149 0.07131 = 0.08143 0.00804 -0.00879 -0.00308 AFIX 43 H22 2 0.352182 0.195756 0.734083 11.00000 -1.20000 AFIX 0 C23 1 0.335915 0.217249 0.620388 11.00000 0.05673 0.08881 = 0.11361 -0.01851 -0.00818 0.00968 C24 1 0.286961 0.259374 0.573435 11.00000 0.09570 0.10568 = 0.08373 -0.00058 -0.02370 0.01769 AFIX 43 H24 2 0.301242 0.259887 0.520345 11.00000 -1.20000 AFIX 0 C25 1 0.219349 0.299800 0.601203 11.00000 0.12744 0.10738 = 0.10900 0.00014 -0.03045 0.02556 AFIX 43 H25 2 0.184823 0.323137 0.567685 11.00000 -1.20000 AFIX 0 C26 1 0.202162 0.306203 0.676885 11.00000 0.08539 0.09791 = 0.12050 -0.02822 -0.03072 0.04852 AFIX 43 H26 2 0.157049 0.336367 0.696336 11.00000 -1.20000 AFIX 0 C21A 1 0.340959 0.046089 0.632889 11.00000 0.09975 0.08050 = 0.10802 -0.01826 -0.00762 0.01357 N22A 3 0.292694 0.047764 0.578480 11.00000 0.10373 0.11565 = 0.08156 -0.00541 -0.03149 -0.00397 C23A 1 0.225904 0.004125 0.590635 11.00000 0.09829 0.11859 = 0.07406 0.00208 -0.00430 -0.01955 AFIX 43 H23A 2 0.193639 0.001329 0.550365 11.00000 -1.20000 AFIX 0 C24A 1 0.198873 -0.039187 0.660287 11.00000 0.08653 0.09324 = 0.09949 -0.00887 -0.01359 -0.00614 C25A 1 0.247225 -0.039375 0.715357 11.00000 0.11060 0.06481 = 0.15693 -0.00580 0.03178 -0.00888 AFIX 43 H25A 2 0.231679 -0.068434 0.761555 11.00000 -1.20000 AFIX 0 C26A 1 0.319464 0.002106 0.705986 11.00000 0.14271 0.08391 = 0.08427 -0.00154 -0.02567 0.03540 AFIX 43 H26A 2 0.353734 0.002270 0.744905 11.00000 -1.20000 AFIX 0 C27A 1 0.122574 -0.088279 0.674914 11.00000 0.10317 0.09733 = 0.13081 0.01662 0.01067 0.00900 O21A 4 0.104777 -0.129582 0.729738 11.00000 0.13377 0.14849 = 0.17117 0.01841 0.03025 -0.01087 O22A 4 0.076935 -0.073331 0.616618 11.00000 0.11773 0.11092 = 0.18767 0.02383 -0.02120 -0.03586 C28A 1 0.004555 -0.121206 0.618449 11.00000 0.23117 0.20808 = 0.24031 0.08048 -0.06799 -0.17517 AFIX 137 H28A 2 -0.004463 -0.151672 0.666784 11.00000 -1.50000 H28B 2 0.011148 -0.157549 0.577035 11.00000 -1.50000 H28C 2 -0.041859 -0.086702 0.612765 11.00000 -1.50000 AFIX 0 C31 1 0.568491 0.090230 0.624761 11.00000 0.09311 0.07706 = 0.10134 -0.01755 -0.01972 0.00382 C32 1 0.568004 0.139342 0.686466 11.00000 0.08628 0.06589 = 0.09104 -0.01726 -0.00189 -0.00040 AFIX 43 H32 2 0.518166 0.149876 0.715619 11.00000 -1.20000 AFIX 0 C33 1 0.641871 0.174515 0.706905 11.00000 0.07130 0.07271 = 0.09980 0.00494 -0.01282 -0.00348 C34 1 0.712254 0.162972 0.655342 11.00000 0.08845 0.10801 = 0.10898 -0.01865 -0.01407 0.00217 AFIX 43 H34 2 0.759946 0.191621 0.660682 11.00000 -1.20000 AFIX 0 C35 1 0.712861 0.111784 0.598470 11.00000 0.09322 0.12047 = 0.12709 0.00096 -0.01334 0.01591 AFIX 43 H35 2 0.763010 0.100316 0.570284 11.00000 -1.20000 AFIX 0 C36 1 0.643268 0.075403 0.579676 11.00000 0.08516 0.11319 = 0.12120 -0.03340 -0.00880 0.01213 AFIX 43 H36 2 0.645495 0.041896 0.538300 11.00000 -1.20000 AFIX 0 C31A 1 0.575870 0.248184 0.903086 11.00000 0.06394 0.04470 = 0.07401 -0.00222 -0.01607 -0.00504 N32A 3 0.568874 0.209430 0.969331 11.00000 0.08468 0.05439 = 0.08991 -0.00546 -0.02973 0.00130 C33A 1 0.547819 0.253682 1.033795 11.00000 0.07537 0.07384 = 0.09252 -0.00078 -0.01548 0.01055 AFIX 43 H33A 2 0.537832 0.226121 1.081554 11.00000 -1.20000 AFIX 0 C34A 1 0.540956 0.336279 1.030691 11.00000 0.05616 0.06783 = 0.11554 -0.01015 -0.01945 0.01140 C35A 1 0.547863 0.375623 0.958100 11.00000 0.07030 0.05606 = 0.11545 0.00820 -0.01716 0.01695 AFIX 43 H35A 2 0.541457 0.431338 0.953277 11.00000 -1.20000 AFIX 0 C36A 1 0.564706 0.330089 0.891782 11.00000 0.08906 0.07836 = 0.11236 -0.01255 -0.01277 0.00917 AFIX 43 H36A 2 0.568114 0.354461 0.842481 11.00000 -1.20000 AFIX 0 C37A 1 0.522802 0.382073 1.102952 11.00000 0.10188 0.08929 = 0.11227 -0.03465 -0.03921 0.03153 O31A 4 0.523597 0.454627 1.099115 11.00000 0.19809 0.08644 = 0.16175 -0.05015 -0.07595 0.06799 O32A 4 0.506236 0.336559 1.163938 11.00000 0.07519 0.10489 = 0.13120 -0.02782 -0.00488 -0.00343 C38A 1 0.494135 0.377749 1.234619 11.00000 0.10108 0.11350 = 0.12786 -0.04002 -0.01893 0.00662 AFIX 137 H38A 2 0.508621 0.433668 1.224716 11.00000 -1.50000 H38B 2 0.528302 0.353738 1.270588 11.00000 -1.50000 H38C 2 0.437378 0.373428 1.255890 11.00000 -1.50000 AFIX 0 MOLE 2 O1B 4 0.681532 0.380566 0.160558 11.00000 0.07636 0.05320 = 0.14636 0.00134 -0.00511 0.01237 C1B 1 0.745013 0.348626 0.136428 11.00000 0.07095 0.04734 = 0.09393 -0.01467 -0.02725 0.01274 N4 3 0.746096 0.261469 0.134048 11.00000 0.05865 0.04898 = 0.08071 -0.00465 -0.01135 -0.00795 O2B 4 0.653588 0.160780 0.163658 11.00000 0.08429 0.08090 = 0.10268 -0.00366 -0.01551 -0.02396 C2B 1 0.690546 0.217037 0.185428 11.00000 0.07972 0.06462 = 0.07919 -0.00093 -0.00264 0.00698 O3B 4 0.854339 0.285816 0.451287 11.00000 0.11973 0.10382 = 0.11133 0.01687 -0.02572 -0.01894 C3B 1 0.808834 0.317105 0.409872 11.00000 0.07679 0.10357 = 0.08397 -0.01735 -0.00967 0.02334 N5 3 0.826289 0.400515 0.382194 11.00000 0.05704 0.08232 = 0.09591 -0.02447 -0.01719 -0.00695 O4B 4 0.892931 0.511655 0.414087 11.00000 0.10327 0.07511 = 0.18640 -0.07522 -0.01739 0.00896 C4B 1 0.898651 0.448166 0.394237 11.00000 0.06016 0.11574 = 0.12422 -0.03947 0.00504 0.00651 O5B 4 1.128278 0.210740 0.227276 11.00000 0.07522 0.08220 = 0.11179 -0.01029 -0.01588 0.01713 C5B 1 1.087014 0.273967 0.226215 11.00000 0.05974 0.06499 = 0.09168 -0.00446 -0.01544 0.00744 N6 3 1.055999 0.299065 0.161258 11.00000 0.06073 0.05379 = 0.08992 -0.00014 -0.01302 -0.00273 O6B 4 1.099088 0.430345 0.153017 11.00000 0.08392 0.06424 = 0.13452 -0.00071 -0.01848 -0.02084 C6B 1 1.045990 0.384139 0.141945 11.00000 0.06711 0.02561 = 0.10950 -0.00254 -0.00814 0.00465 C41 1 0.966169 0.411058 0.117277 11.00000 0.06789 0.03878 = 0.08793 -0.00867 -0.00422 0.00318 C42 1 0.896391 0.361790 0.128106 11.00000 0.06032 0.04692 = 0.07558 -0.00150 0.00166 0.00413 AFIX 43 H42 2 0.900375 0.308529 0.146548 11.00000 -1.20000 AFIX 0 C43 1 0.821125 0.392250 0.111369 11.00000 0.06774 0.05523 = 0.09132 -0.01002 -0.01281 -0.00455 C44 1 0.814644 0.472540 0.079715 11.00000 0.08774 0.04919 = 0.09151 -0.00370 -0.00549 0.00053 AFIX 43 H44 2 0.764503 0.493179 0.067591 11.00000 -1.20000 AFIX 0 C45 1 0.887052 0.519361 0.067525 11.00000 0.10240 0.05146 = 0.10476 -0.01549 0.00040 -0.01580 AFIX 43 H45 2 0.885194 0.571487 0.045633 11.00000 -1.20000 AFIX 0 C46 1 0.961107 0.488946 0.087659 11.00000 0.07201 0.05737 = 0.09369 -0.00156 -0.00212 0.00336 AFIX 43 H46 2 1.007827 0.521578 0.081057 11.00000 -1.20000 AFIX 0 C41A 1 0.777445 0.229996 0.064173 11.00000 0.08414 0.05679 = 0.07447 0.00125 -0.00946 -0.00947 N42A 3 0.767096 0.267652 -0.001194 11.00000 0.05317 0.06891 = 0.09955 -0.02959 -0.00470 -0.00039 C43A 1 0.788064 0.234056 -0.063982 11.00000 0.05625 0.05476 = 0.09958 0.00092 -0.00658 0.00096 AFIX 43 H43A 2 0.783473 0.264130 -0.109567 11.00000 -1.20000 AFIX 0 C44A 1 0.818216 0.153480 -0.070003 11.00000 0.05276 0.05963 = 0.09199 0.00083 -0.02318 -0.00735 C45A 1 0.831697 0.116473 -0.002350 11.00000 0.07683 0.05510 = 0.11487 -0.00622 -0.01607 -0.01299 AFIX 43 H45A 2 0.853738 0.064676 -0.002525 11.00000 -1.20000 AFIX 0 C46A 1 0.814498 0.151567 0.065516 11.00000 0.07599 0.05927 = 0.08657 0.00514 -0.02093 0.00157 AFIX 43 H46A 2 0.826205 0.125914 0.111457 11.00000 -1.20000 AFIX 0 C47A 1 0.832051 0.115360 -0.143233 11.00000 0.06223 0.06243 = 0.11482 -0.01449 -0.03003 -0.00191 O41A 4 0.835239 0.151851 -0.205883 11.00000 0.11398 0.10529 = 0.13482 -0.02833 -0.02843 0.00669 O42A 4 0.832993 0.038007 -0.136160 11.00000 0.12060 0.06362 = 0.16738 -0.04861 -0.03104 0.02123 C48A 1 0.837753 -0.007363 -0.208646 11.00000 0.16493 0.11091 = 0.20661 -0.08827 -0.07185 0.03093 AFIX 137 H48A 2 0.862162 0.026501 -0.251251 11.00000 -1.50000 H48B 2 0.783306 -0.022850 -0.217823 11.00000 -1.50000 H48C 2 0.870839 -0.054810 -0.203311 11.00000 -1.50000 AFIX 0 C51 1 0.685422 0.235471 0.269002 11.00000 0.06785 0.04836 = 0.10117 -0.00194 -0.01421 -0.00619 C52 1 0.743941 0.275034 0.301575 11.00000 0.07448 0.06849 = 0.07404 -0.00234 0.00028 0.00437 AFIX 43 H52 2 0.785959 0.300930 0.269184 11.00000 -1.20000 AFIX 0 C53 1 0.744661 0.278944 0.377973 11.00000 0.06039 0.08008 = 0.07383 0.00300 -0.00396 0.00852 C54 1 0.678750 0.241322 0.427178 11.00000 0.07927 0.10022 = 0.08392 -0.00940 -0.00885 0.01417 AFIX 43 H54 2 0.677214 0.243061 0.480423 11.00000 -1.20000 AFIX 0 C55 1 0.616157 0.201635 0.395053 11.00000 0.10177 0.10581 = 0.06548 -0.00413 0.00102 0.00218 AFIX 43 H55 2 0.573259 0.177020 0.427358 11.00000 -1.20000 AFIX 0 C56 1 0.617275 0.198700 0.319035 11.00000 0.06419 0.06098 = 0.12420 0.00174 -0.01687 -0.00982 AFIX 43 H56 2 0.574842 0.173356 0.298191 11.00000 -1.20000 AFIX 0 C51A 1 0.754710 0.449761 0.368615 11.00000 0.07903 0.05884 = 0.08262 -0.00406 -0.00841 -0.01246 N52A 3 0.755188 0.486423 0.300565 11.00000 0.10266 0.08721 = 0.10389 -0.00598 0.00122 -0.00654 C53A 1 0.684515 0.530774 0.287831 11.00000 0.09269 0.11416 = 0.07164 0.00020 -0.00707 0.00028 AFIX 43 H53A 2 0.680868 0.555940 0.239651 11.00000 -1.20000 AFIX 0 C54A 1 0.620849 0.537614 0.345146 11.00000 0.09219 0.05883 = 0.08805 0.00416 -0.01611 0.00116 C55A 1 0.630150 0.493589 0.414576 11.00000 0.08008 0.06843 = 0.12775 -0.00972 0.00224 0.01023 AFIX 43 H55A 2 0.587569 0.494861 0.454703 11.00000 -1.20000 AFIX 0 C56A 1 0.695036 0.451479 0.425235 11.00000 0.07398 0.06872 = 0.04989 0.00737 0.00373 0.01431 AFIX 43 H56A 2 0.699115 0.423215 0.471883 11.00000 -1.20000 AFIX 0 C57A 1 0.545455 0.586405 0.333413 11.00000 0.09894 0.08114 = 0.11691 0.00485 -0.00698 -0.01415 O51A 4 0.541092 0.626837 0.275602 11.00000 0.14207 0.12803 = 0.11883 0.05210 -0.02006 0.00803 O52A 4 0.490341 0.579659 0.395271 11.00000 0.09450 0.09782 = 0.14516 0.03185 -0.00046 0.02490 C58A 1 0.412728 0.627567 0.386656 11.00000 0.13440 0.12079 = 0.22719 0.04648 0.03874 0.04602 AFIX 137 H58A 2 0.381340 0.631501 0.436267 11.00000 -1.50000 H58B 2 0.380412 0.600844 0.352904 11.00000 -1.50000 H58C 2 0.427180 0.680757 0.365329 11.00000 -1.50000 AFIX 0 C61 1 0.978860 0.397714 0.381024 11.00000 0.07985 0.09732 = 0.08946 -0.01845 -0.01344 0.00275 C62 1 0.994836 0.354202 0.313511 11.00000 0.05962 0.08108 = 0.09807 -0.02368 -0.00302 0.00594 AFIX 43 H62 2 0.952884 0.346926 0.282786 11.00000 -1.20000 AFIX 0 C63 1 1.068676 0.323549 0.293210 11.00000 0.07569 0.05424 = 0.07339 -0.00871 -0.00837 0.00274 C64 1 1.131692 0.332594 0.341939 11.00000 0.08665 0.10216 = 0.10509 -0.01330 -0.02147 -0.00403 AFIX 43 H64 2 1.183335 0.309641 0.330078 11.00000 -1.20000 AFIX 0 C65 1 1.114482 0.376214 0.407245 11.00000 0.08956 0.13425 = 0.11634 -0.03250 -0.02560 0.00929 AFIX 43 H65 2 1.154432 0.381882 0.440435 11.00000 -1.20000 AFIX 0 C66 1 1.041299 0.409966 0.422719 11.00000 0.09359 0.11701 = 0.13455 -0.04945 -0.01991 -0.00011 AFIX 43 H66 2 1.032815 0.443467 0.464084 11.00000 -1.20000 AFIX 0 C61A 1 1.051306 0.249624 0.094564 11.00000 0.04607 0.04909 = 0.08294 0.00042 -0.00664 0.00591 N62A 3 1.062694 0.287038 0.028228 11.00000 0.08379 0.03629 = 0.08009 -0.00119 0.00316 -0.00330 C63A 1 1.059759 0.247092 -0.036344 11.00000 0.06011 0.05717 = 0.09549 -0.01352 -0.00346 -0.00195 AFIX 43 H63A 2 1.066326 0.274919 -0.084130 11.00000 -1.20000 AFIX 0 C64A 1 1.046697 0.162795 -0.031708 11.00000 0.06659 0.05505 = 0.10587 -0.00975 -0.00608 -0.00692 C65A 1 1.036952 0.125194 0.036663 11.00000 0.07651 0.05216 = 0.11754 -0.00251 -0.00572 -0.00843 AFIX 43 H65A 2 1.030485 0.069365 0.039561 11.00000 -1.20000 AFIX 0 C66A 1 1.035872 0.166310 0.106526 11.00000 0.06476 0.06328 = 0.09464 0.00258 0.00016 0.00619 AFIX 43 H66A 2 1.025951 0.140606 0.155171 11.00000 -1.20000 AFIX 0 C67A 1 1.045230 0.119944 -0.106990 11.00000 0.05205 0.08006 = 0.15793 -0.06419 0.00752 -0.00540 O61A 4 1.047177 0.044616 -0.100148 11.00000 0.19838 0.07191 = 0.14015 -0.03763 0.03667 -0.07172 O62A 4 1.045980 0.166472 -0.166598 11.00000 0.10562 0.09112 = 0.10594 -0.01419 -0.03016 0.02470 C68A 1 1.054029 0.129466 -0.240561 11.00000 0.10629 0.14245 = 0.13786 -0.04888 0.00207 -0.01992 AFIX 137 H68A 2 1.013637 0.087396 -0.239697 11.00000 -1.50000 H68B 2 1.108188 0.106954 -0.250624 11.00000 -1.50000 H68C 2 1.045593 0.169536 -0.280352 11.00000 -1.50000 HKLF 4 REM 12-015 = EsIO3 in P-1 at 40kV40mA [0.5 degrees @ 32/48s to 1.10\%A] REM R1 = 0.1214 for 4137 Fo > 4sig(Fo) and 0.1851 for all 10048 data REM 1141 parameters refined using 0 restraints END WGHT 0.1928 0.0000 REM Highest difference peak 0.468, deepest hole -0.354, 1-sigma level 0.094 Q1 1 0.4747 0.1759 0.6620 11.00000 0.05 0.47 Q2 1 0.2355 0.2550 1.1706 11.00000 0.05 0.40 Q3 1 1.0030 0.2549 0.1360 11.00000 0.05 0.38 Q4 1 0.4014 0.1639 0.6961 11.00000 0.05 0.37 Q5 1 0.5190 0.2429 1.1225 11.00000 0.05 0.37 Q6 1 1.0182 0.2188 0.1828 11.00000 0.05 0.36 Q7 1 0.8010 0.2536 -0.1329 11.00000 0.05 0.36 Q8 1 1.2451 0.3565 0.2992 11.00000 0.05 0.35 Q9 1 0.2070 0.0150 0.9177 11.00000 0.05 0.34 Q10 1 0.9824 0.2906 0.3946 11.00000 0.05 0.34 ; _cod_data_source_file gp5057.cif _cod_data_source_block EsIO3_II_12-015_Squeeze _cod_database_code 2105319 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 O1A 0.2228(5) 0.1200(4) 0.8399(5) 0.092(2) Uani d . 1 1 C C1A 0.2783(7) 0.1529(7) 0.8633(6) 0.077(3) Uani d . 1 1 N N1 0.2813(5) 0.2399(4) 0.8644(5) 0.070(2) Uani d . 1 1 O O2A 0.1973(4) 0.3425(4) 0.8332(4) 0.095(2) Uani d . 1 1 C C2A 0.2380(6) 0.2836(6) 0.8106(7) 0.079(3) Uani d . 1 1 O O3A 0.4657(6) 0.2004(5) 0.5448(5) 0.117(3) Uani d . 1 1 C C3A 0.4121(9) 0.1689(7) 0.5919(7) 0.094(4) Uani d . 1 1 N N2 0.4155(5) 0.0920(6) 0.6183(5) 0.081(2) Uani d . 1 1 O O4A 0.4894(5) -0.0203(5) 0.5949(5) 0.119(3) Uani d . 1 1 C C4A 0.4907(8) 0.0515(8) 0.6092(6) 0.091(3) Uani d . 1 1 O O5A 0.6810(4) 0.2856(4) 0.7672(4) 0.094(2) Uani d . 1 1 C C5A 0.6413(6) 0.2246(6) 0.7708(6) 0.069(3) Uani d . 1 1 N N3 0.5935(5) 0.1998(4) 0.8392(5) 0.070(2) Uani d . 1 1 O O6A 0.6379(5) 0.0658(4) 0.8466(5) 0.105(3) Uani d . 1 1 C C6A 0.5806(7) 0.1115(6) 0.8568(5) 0.073(3) Uani d . 1 1 C C11 0.4934(6) 0.0893(5) 0.8811(5) 0.057(2) Uani d . 1 1 C C12 0.4265(6) 0.1372(5) 0.8726(5) 0.063(2) Uani d . 1 1 H H12 0.4348 0.1909 0.8556 0.075 Uiso calc R 1 1 C C13 0.3465(5) 0.1080(5) 0.8886(5) 0.059(2) Uani d . 1 1 C C14 0.3325(6) 0.0282(5) 0.9186(5) 0.069(3) Uani d . 1 1 H H14 0.2795 0.0071 0.9281 0.083 Uiso calc R 1 1 C C15 0.4008(7) -0.0181(5) 0.9336(6) 0.078(3) Uani d . 1 1 H H15 0.3926 -0.0685 0.9592 0.093 Uiso calc R 1 1 C C16 0.4792(7) 0.0088(6) 0.9117(6) 0.081(3) Uani d . 1 1 H H16 0.5236 -0.0256 0.9167 0.097 Uiso calc R 1 1 C C11A 0.2930(6) 0.2726(7) 0.9344(7) 0.075(3) Uani d . 1 1 N N12A 0.2685(5) 0.2340(5) 0.9994(6) 0.078(2) Uani d . 1 1 C C13A 0.2741(6) 0.2675(6) 1.0656(7) 0.075(3) Uani d . 1 1 H H13A 0.2586 0.2387 1.1120 0.090 Uiso calc R 1 1 C C14A 0.3036(6) 0.3467(6) 1.0655(7) 0.072(3) Uani d . 1 1 C C15A 0.3323(6) 0.3864(7) 0.9966(8) 0.085(3) Uani d . 1 1 H H15A 0.3526 0.4388 0.9957 0.102 Uiso calc R 1 1 C C16A 0.3306(6) 0.3495(7) 0.9327(7) 0.080(3) Uani d . 1 1 H H16A 0.3540 0.3735 0.8862 0.097 Uiso calc R 1 1 C C17A 0.2938(6) 0.3869(8) 1.1425(9) 0.086(3) Uani d . 1 1 O O11A 0.2856(6) 0.3495(6) 1.2028(6) 0.119(3) Uani d . 1 1 O O12A 0.3010(5) 0.4648(5) 1.1359(5) 0.113(3) Uani d . 1 1 C C18A 0.2859(10) 0.5080(9) 1.2107(10) 0.172(7) Uani d . 1 1 H H18A 0.3061 0.4755 1.2514 0.258 Uiso calc R 1 1 H H18B 0.2279 0.5169 1.2230 0.258 Uiso calc R 1 1 H H18C 0.3142 0.5590 1.2050 0.258 Uiso calc R 1 1 C C21 0.2527(6) 0.2670(5) 0.7280(6) 0.068(3) Uani d . 1 1 C C22 0.3193(6) 0.2220(6) 0.7008(6) 0.078(3) Uani d . 1 1 H H22 0.3522 0.1958 0.7341 0.094 Uiso calc R 1 1 C C23 0.3359(6) 0.2172(7) 0.6204(7) 0.086(3) Uani d . 1 1 C C24 0.2870(8) 0.2594(7) 0.5734(7) 0.094(3) Uani d . 1 1 H H24 0.3012 0.2599 0.5203 0.113 Uiso calc R 1 1 C C25 0.2193(9) 0.2998(8) 0.6012(8) 0.114(4) Uani d . 1 1 H H25 0.1848 0.3231 0.5677 0.136 Uiso calc R 1 1 C C26 0.2022(7) 0.3062(7) 0.6769(8) 0.099(4) Uani d . 1 1 H H26 0.1570 0.3364 0.6963 0.119 Uiso calc R 1 1 C C21A 0.3410(8) 0.0461(7) 0.6329(8) 0.096(3) Uani d . 1 1 N N22A 0.2927(7) 0.0478(6) 0.5785(5) 0.099(3) Uani d . 1 1 C C23A 0.2259(8) 0.0041(8) 0.5906(6) 0.098(3) Uani d . 1 1 H H23A 0.1936 0.0013 0.5504 0.117 Uiso calc R 1 1 C C24A 0.1989(8) -0.0392(7) 0.6603(8) 0.093(4) Uani d . 1 1 C C25A 0.2472(10) -0.0394(7) 0.7154(10) 0.114(5) Uani d . 1 1 H H25A 0.2317 -0.0684 0.7616 0.137 Uiso calc R 1 1 C C26A 0.3195(10) 0.0021(7) 0.7060(7) 0.103(4) Uani d . 1 1 H H26A 0.3537 0.0023 0.7449 0.123 Uiso calc R 1 1 C C27A 0.1226(9) -0.0883(9) 0.6749(11) 0.113(4) Uani d . 1 1 O O21A 0.1048(7) -0.1296(7) 0.7297(7) 0.156(4) Uani d . 1 1 O O22A 0.0769(6) -0.0733(6) 0.6166(7) 0.139(3) Uani d . 1 1 C C28A 0.0046(13) -0.1212(12) 0.6184(12) 0.226(11) Uani d . 1 1 H H28A -0.0045 -0.1517 0.6668 0.339 Uiso calc R 1 1 H H28B 0.0111 -0.1575 0.5770 0.339 Uiso calc R 1 1 H H28C -0.0419 -0.0867 0.6128 0.339 Uiso calc R 1 1 C C31 0.5685(7) 0.0902(7) 0.6248(7) 0.089(3) Uani d . 1 1 C C32 0.5680(7) 0.1393(6) 0.6865(6) 0.081(3) Uani d . 1 1 H H32 0.5182 0.1499 0.7156 0.098 Uiso calc R 1 1 C C33 0.6419(7) 0.1745(6) 0.7069(7) 0.081(3) Uani d . 1 1 C C34 0.7123(8) 0.1630(8) 0.6553(8) 0.101(4) Uani d . 1 1 H H34 0.7599 0.1916 0.6607 0.121 Uiso calc R 1 1 C C35 0.7129(9) 0.1118(9) 0.5985(8) 0.114(4) Uani d . 1 1 H H35 0.7630 0.1003 0.5703 0.137 Uiso calc R 1 1 C C36 0.6433(8) 0.0754(8) 0.5797(7) 0.106(4) Uani d . 1 1 H H36 0.6455 0.0419 0.5383 0.127 Uiso calc R 1 1 C C31A 0.5759(5) 0.2482(6) 0.9031(6) 0.060(2) Uani d . 1 1 N N32A 0.5689(5) 0.2094(5) 0.9693(5) 0.075(2) Uani d . 1 1 C C33A 0.5478(6) 0.2537(7) 1.0338(6) 0.080(3) Uani d . 1 1 H H33A 0.5378 0.2261 1.0816 0.096 Uiso calc R 1 1 C C34A 0.5410(6) 0.3363(7) 1.0307(7) 0.079(3) Uani d . 1 1 C C35A 0.5479(6) 0.3756(6) 0.9581(7) 0.081(3) Uani d . 1 1 H H35A 0.5415 0.4313 0.9533 0.097 Uiso calc R 1 1 C C36A 0.5647(7) 0.3301(7) 0.8918(7) 0.093(3) Uani d . 1 1 H H36A 0.5681 0.3545 0.8425 0.112 Uiso calc R 1 1 C C37A 0.5228(8) 0.3821(10) 1.1030(9) 0.098(4) Uani d . 1 1 O O31A 0.5236(7) 0.4546(6) 1.0991(6) 0.143(4) Uani d . 1 1 O O32A 0.5062(4) 0.3366(5) 1.1639(6) 0.104(2) Uani d . 1 1 C C38A 0.4941(8) 0.3777(8) 1.2346(8) 0.113(4) Uani d . 1 1 H H38A 0.5086 0.4337 1.2247 0.169 Uiso calc R 1 1 H H38B 0.5283 0.3537 1.2706 0.169 Uiso calc R 1 1 H H38C 0.4374 0.3734 1.2559 0.169 Uiso calc R 1 1 O O1B 0.6815(5) 0.3806(4) 0.1606(5) 0.093(2) Uani d . 1 1 C C1B 0.7450(7) 0.3486(5) 0.1364(6) 0.069(3) Uani d . 1 1 N N4 0.7461(4) 0.2615(4) 0.1340(4) 0.0625(19) Uani d . 1 1 O O2B 0.6536(4) 0.1608(5) 0.1637(4) 0.089(2) Uani d . 1 1 C C2B 0.6905(7) 0.2170(7) 0.1854(6) 0.075(3) Uani d . 1 1 O O3B 0.8543(6) 0.2858(5) 0.4513(5) 0.111(3) Uani d . 1 1 C C3B 0.8088(7) 0.3171(8) 0.4099(7) 0.088(3) Uani d . 1 1 N N5 0.8263(5) 0.4005(5) 0.3822(5) 0.077(2) Uani d . 1 1 O O4B 0.8929(5) 0.5117(5) 0.4141(5) 0.119(3) Uani d . 1 1 C C4B 0.8987(6) 0.4482(9) 0.3942(7) 0.100(4) Uani d . 1 1 O O5B 1.1283(4) 0.2107(4) 0.2273(4) 0.089(2) Uani d . 1 1 C C5B 1.0870(6) 0.2740(6) 0.2262(6) 0.072(3) Uani d . 1 1 N N6 1.0560(4) 0.2991(4) 0.1613(5) 0.068(2) Uani d . 1 1 O O6B 1.0991(5) 0.4303(4) 0.1530(4) 0.094(2) Uani d . 1 1 C C6B 1.0460(6) 0.3841(5) 0.1419(6) 0.068(3) Uani d . 1 1 C C41 0.9662(6) 0.4111(5) 0.1173(5) 0.065(2) Uani d . 1 1 C C42 0.8964(6) 0.3618(5) 0.1281(5) 0.062(2) Uani d . 1 1 H H42 0.9004 0.3085 0.1465 0.074 Uiso calc R 1 1 C C43 0.8211(6) 0.3922(6) 0.1114(6) 0.071(3) Uani d . 1 1 C C44 0.8146(7) 0.4725(6) 0.0797(6) 0.077(3) Uani d . 1 1 H H44 0.7645 0.4932 0.0676 0.092 Uiso calc R 1 1 C C45 0.8871(7) 0.5194(6) 0.0675(6) 0.087(3) Uani d . 1 1 H H45 0.8852 0.5715 0.0456 0.104 Uiso calc R 1 1 C C46 0.9611(7) 0.4889(6) 0.0877(5) 0.075(3) Uani d . 1 1 H H46 1.0078 0.5216 0.0811 0.090 Uiso calc R 1 1 C C41A 0.7774(6) 0.2300(6) 0.0642(7) 0.072(3) Uani d . 1 1 N N42A 0.7671(4) 0.2677(5) -0.0012(6) 0.073(2) Uani d . 1 1 C C43A 0.7881(5) 0.2341(6) -0.0640(7) 0.071(3) Uani d . 1 1 H H43A 0.7835 0.2641 -0.1096 0.085 Uiso calc R 1 1 C C44A 0.8182(5) 0.1535(6) -0.0700(7) 0.067(3) Uani d . 1 1 C C45A 0.8317(6) 0.1165(6) -0.0023(8) 0.082(3) Uani d . 1 1 H H45A 0.8537 0.0647 -0.0025 0.098 Uiso calc R 1 1 C C46A 0.8145(6) 0.1516(6) 0.0655(6) 0.073(3) Uani d . 1 1 H H46A 0.8262 0.1259 0.1115 0.088 Uiso calc R 1 1 C C47A 0.8321(6) 0.1154(7) -0.1432(8) 0.078(3) Uani d . 1 1 O O41A 0.8352(5) 0.1519(6) -0.2059(6) 0.116(3) Uani d . 1 1 O O42A 0.8330(5) 0.0380(5) -0.1362(5) 0.115(3) Uani d . 1 1 C C48A 0.8378(10) -0.0074(9) -0.2086(9) 0.154(6) Uani d . 1 1 H H48A 0.8622 0.0265 -0.2513 0.232 Uiso calc R 1 1 H H48B 0.7833 -0.0229 -0.2178 0.232 Uiso calc R 1 1 H H48C 0.8708 -0.0548 -0.2033 0.232 Uiso calc R 1 1 C C51 0.6854(6) 0.2355(5) 0.2690(6) 0.072(3) Uani d . 1 1 C C52 0.7439(6) 0.2750(6) 0.3016(6) 0.073(3) Uani d . 1 1 H H52 0.7860 0.3009 0.2692 0.088 Uiso calc R 1 1 C C53 0.7447(6) 0.2789(6) 0.3780(6) 0.072(3) Uani d . 1 1 C C54 0.6787(7) 0.2413(7) 0.4272(6) 0.088(3) Uani d . 1 1 H H54 0.6772 0.2431 0.4804 0.105 Uiso calc R 1 1 C C55 0.6162(8) 0.2016(7) 0.3951(7) 0.092(3) Uani d . 1 1 H H55 0.5733 0.1770 0.4274 0.110 Uiso calc R 1 1 C C56 0.6173(6) 0.1987(6) 0.3190(7) 0.083(3) Uani d . 1 1 H H56 0.5748 0.1734 0.2982 0.099 Uiso calc R 1 1 C C51A 0.7547(7) 0.4498(6) 0.3686(7) 0.074(3) Uani d . 1 1 N N52A 0.7552(6) 0.4864(6) 0.3006(6) 0.099(3) Uani d . 1 1 C C53A 0.6845(8) 0.5308(7) 0.2878(6) 0.093(3) Uani d . 1 1 H H53A 0.6809 0.5559 0.2397 0.112 Uiso calc R 1 1 C C54A 0.6208(7) 0.5376(6) 0.3451(7) 0.079(3) Uani d . 1 1 C C55A 0.6302(7) 0.4936(6) 0.4146(7) 0.093(3) Uani d . 1 1 H H55A 0.5876 0.4949 0.4547 0.112 Uiso calc R 1 1 C C56A 0.6950(6) 0.4515(5) 0.4252(5) 0.065(2) Uani d . 1 1 H H56A 0.6991 0.4232 0.4719 0.078 Uiso calc R 1 1 C C57A 0.5455(8) 0.5864(7) 0.3334(9) 0.100(4) Uani d . 1 1 O O51A 0.5411(6) 0.6268(6) 0.2756(6) 0.131(3) Uani d . 1 1 O O52A 0.4903(5) 0.5797(5) 0.3953(5) 0.115(3) Uani d . 1 1 C C58A 0.4127(10) 0.6276(9) 0.3867(10) 0.167(7) Uani d . 1 1 H H58A 0.3813 0.6315 0.4363 0.251 Uiso calc R 1 1 H H58B 0.3804 0.6008 0.3529 0.251 Uiso calc R 1 1 H H58C 0.4272 0.6808 0.3653 0.251 Uiso calc R 1 1 C C61 0.9789(7) 0.3977(7) 0.3810(6) 0.088(3) Uani d . 1 1 C C62 0.9948(6) 0.3542(6) 0.3135(6) 0.079(3) Uani d . 1 1 H H62 0.9529 0.3469 0.2828 0.095 Uiso calc R 1 1 C C63 1.0687(6) 0.3235(5) 0.2932(5) 0.068(2) Uani d . 1 1 C C64 1.1317(7) 0.3326(7) 0.3419(7) 0.097(3) Uani d . 1 1 H H64 1.1833 0.3096 0.3301 0.116 Uiso calc R 1 1 C C65 1.1145(9) 0.3762(9) 0.4072(8) 0.111(4) Uani d . 1 1 H H65 1.1544 0.3819 0.4404 0.134 Uiso calc R 1 1 C C66 1.0413(9) 0.4100(8) 0.4227(8) 0.113(4) Uani d . 1 1 H H66 1.0328 0.4435 0.4641 0.136 Uiso calc R 1 1 C C61A 1.0513(5) 0.2496(5) 0.0946(6) 0.060(2) Uani d . 1 1 N N62A 1.0627(5) 0.2870(4) 0.0282(5) 0.068(2) Uani d . 1 1 C C63A 1.0598(5) 0.2471(6) -0.0363(6) 0.071(3) Uani d . 1 1 H H63A 1.0663 0.2749 -0.0841 0.085 Uiso calc R 1 1 C C64A 1.0467(6) 0.1628(6) -0.0317(7) 0.076(3) Uani d . 1 1 C C65A 1.0370(6) 0.1252(6) 0.0367(8) 0.083(3) Uani d . 1 1 H H65A 1.0305 0.0694 0.0396 0.099 Uiso calc R 1 1 C C66A 1.0359(6) 0.1663(6) 0.1065(6) 0.075(3) Uani d . 1 1 H H66A 1.0260 0.1406 0.1552 0.090 Uiso calc R 1 1 C C67A 1.0452(6) 0.1199(9) -0.1070(10) 0.096(4) Uani d . 1 1 O O61A 1.0472(6) 0.0446(5) -0.1001(5) 0.140(4) Uani d . 1 1 O O62A 1.0460(5) 0.1665(5) -0.1666(5) 0.099(3) Uani d . 1 1 C C68A 1.0540(8) 0.1295(9) -0.2406(8) 0.129(5) Uani d . 1 1 H H68A 1.0136 0.0874 -0.2397 0.193 Uiso calc R 1 1 H H68B 1.1082 0.1070 -0.2506 0.193 Uiso calc R 1 1 H H68C 1.0456 0.1695 -0.2804 0.193 Uiso calc R 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 O1A 0.074(5) 0.065(4) 0.141(6) 0.000(4) -0.023(4) -0.012(4) C1A 0.066(7) 0.077(8) 0.093(8) -0.015(6) -0.019(6) -0.015(6) N1 0.073(5) 0.053(5) 0.084(6) 0.006(4) -0.016(4) 0.007(4) O2A 0.088(5) 0.081(5) 0.114(6) 0.033(4) -0.007(4) -0.009(4) C2A 0.069(7) 0.063(7) 0.106(9) 0.002(6) -0.013(6) -0.013(6) O3A 0.134(7) 0.107(7) 0.105(6) 0.019(5) 0.010(6) 0.008(5) C3A 0.135(12) 0.067(8) 0.088(9) -0.017(8) -0.042(8) -0.010(7) N2 0.072(6) 0.069(6) 0.101(6) 0.009(5) -0.001(5) -0.011(5) O4A 0.095(6) 0.096(6) 0.170(8) 0.004(5) -0.016(5) -0.050(6) C4A 0.099(9) 0.075(8) 0.103(8) -0.006(7) -0.013(6) -0.033(6) O5A 0.090(5) 0.063(5) 0.125(6) -0.011(4) 0.000(4) 0.003(4) C5A 0.075(7) 0.046(6) 0.088(8) -0.005(5) -0.022(6) 0.010(6) N3 0.065(5) 0.042(5) 0.106(7) -0.010(4) -0.023(5) 0.007(5) O6A 0.079(5) 0.064(5) 0.172(8) 0.038(4) -0.014(5) 0.010(4) C6A 0.084(8) 0.048(6) 0.086(7) -0.013(6) -0.016(6) 0.004(5) C11 0.074(7) 0.042(5) 0.056(5) -0.010(5) -0.014(4) 0.000(4) C12 0.071(7) 0.038(5) 0.081(6) -0.003(5) -0.026(5) 0.011(4) C13 0.053(6) 0.044(6) 0.081(6) 0.002(4) -0.012(5) -0.009(4) C14 0.082(7) 0.045(6) 0.076(6) -0.012(5) 0.001(5) 0.003(5) C15 0.093(8) 0.037(5) 0.104(8) -0.015(6) -0.019(6) 0.008(5) C16 0.090(8) 0.051(6) 0.105(8) 0.007(6) -0.030(6) 0.004(5) C11A 0.060(6) 0.070(8) 0.097(9) 0.018(6) -0.013(6) -0.020(7) N12A 0.077(6) 0.064(5) 0.091(7) -0.006(4) 0.003(5) -0.008(5) C13A 0.072(7) 0.059(7) 0.094(8) -0.006(5) -0.008(5) -0.019(6) C14A 0.049(6) 0.071(7) 0.098(8) 0.019(5) -0.015(5) -0.016(6) C15A 0.073(7) 0.071(7) 0.110(10) 0.010(5) -0.008(7) 0.004(8) C16A 0.083(7) 0.069(8) 0.086(8) 0.013(6) -0.001(6) 0.012(6) C17A 0.054(6) 0.074(9) 0.131(12) 0.002(6) -0.011(7) -0.009(8) O11A 0.109(7) 0.109(7) 0.143(8) 0.003(5) -0.025(6) -0.025(6) O12A 0.100(6) 0.079(6) 0.157(8) -0.019(4) 0.009(5) -0.043(5) C18A 0.153(14) 0.125(12) 0.238(19) -0.032(10) 0.018(13) -0.102(13) C21 0.068(7) 0.047(5) 0.091(7) 0.001(5) -0.009(6) -0.016(5) C22 0.081(7) 0.071(7) 0.081(8) -0.003(6) -0.009(6) 0.008(5) C23 0.057(6) 0.089(8) 0.114(10) 0.010(6) -0.008(6) -0.019(7) C24 0.096(9) 0.106(9) 0.084(8) 0.018(7) -0.024(7) -0.001(7) C25 0.127(12) 0.107(10) 0.109(11) 0.026(9) -0.030(9) 0.000(8) C26 0.085(8) 0.098(9) 0.120(11) 0.049(7) -0.031(8) -0.028(7) C21A 0.100(10) 0.081(8) 0.108(10) 0.014(7) -0.008(8) -0.018(7) N22A 0.104(8) 0.116(8) 0.082(7) -0.004(6) -0.031(6) -0.005(5) C23A 0.098(9) 0.119(10) 0.074(8) -0.020(8) -0.004(7) 0.002(7) C24A 0.087(9) 0.093(9) 0.099(10) -0.006(7) -0.014(8) -0.009(7) C25A 0.111(11) 0.065(8) 0.157(14) -0.009(8) 0.032(11) -0.006(8) C26A 0.143(12) 0.084(8) 0.084(9) 0.035(9) -0.026(8) -0.002(7) C27A 0.103(12) 0.097(11) 0.131(14) 0.009(9) 0.011(10) 0.017(9) O21A 0.134(9) 0.148(9) 0.171(11) -0.011(7) 0.030(7) 0.018(8) O22A 0.118(7) 0.111(7) 0.188(10) -0.036(6) -0.021(7) 0.024(6) C28A 0.23(2) 0.21(2) 0.24(2) -0.175(19) -0.068(17) 0.080(16) C31 0.093(9) 0.077(7) 0.101(8) 0.004(6) -0.020(7) -0.018(6) C32 0.086(8) 0.066(6) 0.091(8) 0.000(6) -0.002(6) -0.017(6) C33 0.071(7) 0.073(7) 0.100(8) -0.003(6) -0.013(7) 0.005(6) C34 0.088(9) 0.108(10) 0.109(9) 0.002(7) -0.014(8) -0.019(8) C35 0.093(10) 0.120(11) 0.127(11) 0.016(8) -0.013(8) 0.001(9) C36 0.085(9) 0.113(10) 0.121(10) 0.012(7) -0.009(8) -0.033(8) C31A 0.064(6) 0.045(6) 0.074(7) -0.005(4) -0.016(5) -0.002(6) N32A 0.085(6) 0.054(5) 0.090(6) 0.001(4) -0.030(5) -0.005(5) C33A 0.075(7) 0.074(8) 0.093(8) 0.011(5) -0.015(6) -0.001(6) C34A 0.056(6) 0.068(7) 0.116(9) 0.011(5) -0.019(6) -0.010(7) C35A 0.070(7) 0.056(6) 0.115(9) 0.017(5) -0.017(6) 0.008(7) C36A 0.089(8) 0.078(8) 0.112(9) 0.009(6) -0.013(7) -0.013(7) C37A 0.102(9) 0.089(10) 0.112(11) 0.032(8) -0.039(8) -0.035(9) O31A 0.198(10) 0.086(6) 0.162(8) 0.068(7) -0.076(7) -0.050(6) O32A 0.075(5) 0.105(6) 0.131(7) -0.003(4) -0.005(5) -0.028(6) C38A 0.101(9) 0.113(10) 0.128(11) 0.007(7) -0.019(8) -0.040(8) O1B 0.076(5) 0.053(4) 0.146(7) 0.012(4) -0.005(4) 0.001(4) C1B 0.071(7) 0.047(6) 0.094(7) 0.013(5) -0.027(5) -0.015(5) N4 0.059(5) 0.049(5) 0.081(6) -0.008(4) -0.011(4) -0.005(4) O2B 0.084(5) 0.081(5) 0.103(5) -0.024(4) -0.016(4) -0.004(4) C2B 0.080(7) 0.065(7) 0.079(8) 0.007(6) -0.003(6) -0.001(6) O3B 0.120(7) 0.104(6) 0.111(6) -0.019(5) -0.026(5) 0.017(5) C3B 0.077(8) 0.104(10) 0.084(8) 0.023(7) -0.010(7) -0.017(7) N5 0.057(5) 0.082(6) 0.096(6) -0.007(5) -0.017(4) -0.024(5) O4B 0.103(6) 0.075(5) 0.186(9) 0.009(5) -0.017(5) -0.075(6) C4B 0.060(7) 0.116(10) 0.124(10) 0.007(7) 0.005(6) -0.039(8) O5B 0.075(5) 0.082(5) 0.112(6) 0.017(4) -0.016(4) -0.010(4) C5B 0.060(6) 0.065(7) 0.092(8) 0.007(5) -0.015(6) -0.004(6) N6 0.061(5) 0.054(5) 0.090(6) -0.003(4) -0.013(4) 0.000(4) O6B 0.084(5) 0.064(5) 0.135(6) -0.021(4) -0.018(4) -0.001(4) C6B 0.067(7) 0.026(5) 0.109(8) 0.005(5) -0.008(5) -0.003(5) C41 0.068(7) 0.039(6) 0.088(7) 0.003(5) -0.004(5) -0.009(5) C42 0.060(6) 0.047(5) 0.076(6) 0.004(5) 0.002(5) -0.001(4) C43 0.068(7) 0.055(6) 0.091(7) -0.005(5) -0.013(5) -0.010(5) C44 0.088(8) 0.049(6) 0.092(7) 0.001(6) -0.005(6) -0.004(5) C45 0.102(9) 0.051(6) 0.105(8) -0.016(6) 0.000(7) -0.015(5) C46 0.072(7) 0.057(7) 0.094(7) 0.003(5) -0.002(6) -0.002(5) C41A 0.084(7) 0.057(7) 0.074(7) -0.009(5) -0.009(6) 0.001(6) N42A 0.053(5) 0.069(6) 0.100(7) 0.000(4) -0.005(5) -0.030(6) C43A 0.056(6) 0.055(7) 0.100(8) 0.001(5) -0.007(5) 0.001(6) C44A 0.053(6) 0.060(7) 0.092(8) -0.007(5) -0.023(5) 0.001(6) C45A 0.077(7) 0.055(6) 0.115(10) -0.013(5) -0.016(7) -0.006(7) C46A 0.076(7) 0.059(7) 0.087(8) 0.002(5) -0.021(5) 0.005(6) C47A 0.062(6) 0.062(8) 0.115(10) -0.002(5) -0.030(6) -0.014(7) O41A 0.114(7) 0.105(7) 0.135(8) 0.007(5) -0.028(6) -0.028(6) O42A 0.121(6) 0.064(5) 0.167(8) 0.021(4) -0.031(5) -0.049(5) C48A 0.165(14) 0.111(11) 0.207(16) 0.031(10) -0.072(12) -0.088(11) C51 0.068(7) 0.048(6) 0.101(8) -0.006(5) -0.014(6) -0.002(5) C52 0.074(7) 0.068(7) 0.074(8) 0.004(5) 0.000(6) -0.002(5) C53 0.060(7) 0.080(7) 0.074(8) 0.009(5) -0.004(6) 0.003(5) C54 0.079(8) 0.100(8) 0.084(8) 0.014(6) -0.009(7) -0.009(6) C55 0.102(9) 0.106(9) 0.065(8) 0.002(7) 0.001(7) -0.004(6) C56 0.064(7) 0.061(6) 0.124(10) -0.010(5) -0.017(6) 0.002(6) C51A 0.079(8) 0.059(6) 0.083(8) -0.012(5) -0.008(7) -0.004(6) N52A 0.103(8) 0.087(7) 0.104(8) -0.007(6) 0.001(6) -0.006(6) C53A 0.093(9) 0.114(9) 0.072(7) 0.000(7) -0.007(7) 0.000(6) C54A 0.092(8) 0.059(6) 0.088(8) 0.001(6) -0.016(7) 0.004(6) C55A 0.080(8) 0.068(7) 0.128(11) 0.010(6) 0.002(7) -0.010(7) C56A 0.074(7) 0.069(6) 0.050(6) 0.014(5) 0.004(5) 0.007(4) C57A 0.099(10) 0.081(9) 0.117(11) -0.014(7) -0.007(9) 0.005(8) O51A 0.142(8) 0.128(7) 0.119(7) 0.008(6) -0.020(6) 0.052(6) O52A 0.094(6) 0.098(6) 0.145(7) 0.025(5) 0.000(5) 0.032(5) C58A 0.134(13) 0.121(12) 0.227(18) 0.046(10) 0.039(12) 0.046(11) C61 0.080(8) 0.097(8) 0.089(8) 0.003(6) -0.013(6) -0.018(6) C62 0.060(7) 0.081(7) 0.098(8) 0.006(5) -0.003(5) -0.024(6) C63 0.076(7) 0.054(6) 0.073(6) 0.003(5) -0.008(6) -0.009(5) C64 0.087(8) 0.102(9) 0.105(9) -0.004(6) -0.021(7) -0.013(7) C65 0.090(10) 0.134(11) 0.116(10) 0.009(8) -0.026(7) -0.032(9) C66 0.094(10) 0.117(10) 0.135(11) 0.000(8) -0.020(9) -0.049(8) C61A 0.046(5) 0.049(6) 0.083(7) 0.006(4) -0.007(5) 0.000(6) N62A 0.084(6) 0.036(4) 0.080(6) -0.003(4) 0.003(4) -0.001(4) C63A 0.060(6) 0.057(7) 0.095(8) -0.002(5) -0.003(5) -0.014(6) C64A 0.067(7) 0.055(7) 0.106(9) -0.007(5) -0.006(6) -0.010(6) C65A 0.077(7) 0.052(6) 0.118(10) -0.008(5) -0.006(6) -0.003(7) C66A 0.065(6) 0.063(7) 0.095(8) 0.006(5) 0.000(5) 0.003(6) C67A 0.052(6) 0.080(10) 0.158(13) -0.005(6) 0.008(7) -0.064(9) O61A 0.198(10) 0.072(6) 0.140(7) -0.072(6) 0.037(6) -0.038(5) O62A 0.106(6) 0.091(6) 0.106(6) 0.025(5) -0.030(5) -0.014(5) C68A 0.106(10) 0.142(12) 0.138(12) -0.020(8) 0.002(8) -0.049(10) 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 O1A C1A C13 121.2(10) O1A C1A N1 120.9(10) C13 C1A N1 117.8(9) C11A N1 C2A 120.5(8) C11A N1 C1A 116.8(8) C2A N1 C1A 116.6(8) O2A C2A N1 117.7(9) O2A C2A C21 121.4(10) N1 C2A C21 120.2(9) O3A C3A N2 123.0(13) O3A C3A C23 119.8(11) N2 C3A C23 117.2(12) C3A N2 C4A 119.0(11) C3A N2 C21A 119.0(10) C4A N2 C21A 119.2(9) O4A C4A N2 117.4(10) O4A C4A C31 120.4(11) N2 C4A C31 121.8(10) O5A C5A N3 120.3(9) O5A C5A C33 121.9(10) N3 C5A C33 117.8(9) C5A N3 C31A 124.5(8) C5A N3 C6A 118.4(8) C31A N3 C6A 114.6(8) O6A C6A C11 126.7(9) O6A C6A N3 119.7(9) C11 C6A N3 113.5(9) C12 C11 C16 118.1(9) C12 C11 C6A 126.0(8) C16 C11 C6A 115.8(9) C11 C12 C13 121.9(8) C11 C12 H12 119.0 C13 C12 H12 119.0 C12 C13 C14 119.9(8) C12 C13 C1A 120.8(8) C14 C13 C1A 118.5(9) C15 C14 C13 118.0(9) C15 C14 H14 121.0 C13 C14 H14 121.0 C16 C15 C14 121.4(9) C16 C15 H15 119.3 C14 C15 H15 119.3 C15 C16 C11 120.2(9) C15 C16 H16 119.9 C11 C16 H16 119.9 N12A C11A N1 120.8(10) N12A C11A C16A 121.0(10) N1 C11A C16A 118.2(11) C11A N12A C13A 120.7(9) N12A C13A C14A 119.4(10) N12A C13A H13A 120.3 C14A C13A H13A 120.3 C15A C14A C13A 119.6(10) C15A C14A C17A 123.6(11) C13A C14A C17A 116.6(11) C16A C15A C14A 119.0(11) C16A C15A H15A 120.5 C14A C15A H15A 120.5 C15A C16A C11A 119.7(11) C15A C16A H16A 120.1 C11A C16A H16A 120.1 O11A C17A O12A 123.6(13) O11A C17A C14A 122.8(12) O12A C17A C14A 113.4(12) C17A O12A C18A 115.4(11) O12A C18A H18A 109.5 O12A C18A H18B 109.5 H18A C18A H18B 109.5 O12A C18A H18C 109.5 H18A C18A H18C 109.5 H18B C18A H18C 109.5 C22 C21 C26 121.1(10) C22 C21 C2A 120.1(10) C26 C21 C2A 118.4(9) C21 C22 C23 117.3(9) C21 C22 H22 121.4 C23 C22 H22 121.4 C24 C23 C22 119.1(10) C24 C23 C3A 124.8(11) C22 C23 C3A 115.9(10) C25 C24 C23 122.7(11) C25 C24 H24 118.7 C23 C24 H24 118.7 C26 C25 C24 119.6(12) C26 C25 H25 120.2 C24 C25 H25 120.2 C25 C26 C21 120.0(10) C25 C26 H26 120.0 C21 C26 H26 120.0 N22A C21A N2 117.0(12) N22A C21A C26A 122.0(13) N2 C21A C26A 121.0(13) C23A N22A C21A 117.1(11) N22A C23A C24A 124.9(12) N22A C23A H23A 117.6 C24A C23A H23A 117.6 C25A C24A C23A 117.4(13) C25A C24A C27A 117.2(14) C23A C24A C27A 125.3(14) C24A C25A C26A 121.1(14) C24A C25A H25A 119.4 C26A C25A H25A 119.4 C25A C26A C21A 117.2(13) C25A C26A H26A 121.4 C21A C26A H26A 121.4 O21A C27A O22A 126.7(16) O21A C27A C24A 124.6(17) O22A C27A C24A 108.6(14) C27A O22A C28A 115.7(13) O22A C28A H28A 109.5 O22A C28A H28B 109.5 H28A C28A H28B 109.5 O22A C28A H28C 109.5 H28A C28A H28C 109.5 H28B C28A H28C 109.5 C32 C31 C36 119.2(11) C32 C31 C4A 119.6(10) C36 C31 C4A 121.2(11) C31 C32 C33 122.0(10) C31 C32 H32 119.0 C33 C32 H32 119.0 C34 C33 C5A 122.6(11) C34 C33 C32 115.2(11) C5A C33 C32 121.9(10) C35 C34 C33 121.7(12) C35 C34 H34 119.2 C33 C34 H34 119.2 C34 C35 C36 123.2(13) C34 C35 H35 118.4 C36 C35 H35 118.4 C35 C36 C31 117.9(12) C35 C36 H36 121.0 C31 C36 H36 121.0 N32A C31A C36A 125.1(10) N32A C31A N3 115.0(8) C36A C31A N3 119.9(10) C31A N32A C33A 117.3(9) C34A C33A N32A 123.2(10) C34A C33A H33A 118.4 N32A C33A H33A 118.4 C33A C34A C35A 117.5(10) C33A C34A C37A 121.2(12) C35A C34A C37A 121.3(11) C34A C35A C36A 119.4(10) C34A C35A H35A 120.3 C36A C35A H35A 120.3 C31A C36A C35A 117.3(11) C31A C36A H36A 121.3 C35A C36A H36A 121.3 O31A C37A O32A 126.6(12) O31A C37A C34A 119.8(15) O32A C37A C34A 113.6(13) C37A O32A C38A 115.3(10) O32A C38A H38A 109.5 O32A C38A H38B 109.5 H38A C38A H38B 109.5 O32A C38A H38C 109.5 H38A C38A H38C 109.5 H38B C38A H38C 109.5 O1B C1B N4 118.1(9) O1B C1B C43 123.9(8) N4 C1B C43 118.0(9) C2B N4 C41A 120.3(8) C2B N4 C1B 118.6(8) C41A N4 C1B 116.2(8) O2B C2B N4 120.3(9) O2B C2B C51 121.9(9) N4 C2B C51 117.5(10) O3B C3B C53 126.3(12) O3B C3B N5 117.6(11) C53 C3B N5 115.6(11) C51A N5 C3B 115.8(8) C51A N5 C4B 113.4(9) C3B N5 C4B 126.4(10) O4B C4B N5 121.7(10) O4B C4B C61 126.9(11) N5 C4B C61 111.2(11) O5B C5B N6 119.7(9) O5B C5B C63 123.5(10) N6 C5B C63 116.8(9) C5B N6 C6B 121.2(8) C5B N6 C61A 124.7(8) C6B N6 C61A 111.8(8) O6B C6B N6 119.0(9) O6B C6B C41 122.7(8) N6 C6B C41 118.0(8) C46 C41 C42 120.2(9) C46 C41 C6B 117.7(9) C42 C41 C6B 121.9(8) C43 C42 C41 119.9(8) C43 C42 H42 120.0 C41 C42 H42 120.0 C42 C43 C44 120.8(9) C42 C43 C1B 121.0(9) C44 C43 C1B 117.5(9) C45 C44 C43 117.4(10) C45 C44 H44 121.3 C43 C44 H44 121.3 C46 C45 C44 121.0(10) C46 C45 H45 119.5 C44 C45 H45 119.5 C41 C46 C45 120.6(10) C41 C46 H46 119.7 C45 C46 H46 119.7 N42A C41A N4 120.9(9) N42A C41A C46A 120.5(9) N4 C41A C46A 118.3(10) C43A N42A C41A 119.9(9) N42A C43A C44A 124.8(10) N42A C43A H43A 117.6 C44A C43A H43A 117.6 C45A C44A C43A 114.4(10) C45A C44A C47A 123.5(10) C43A C44A C47A 122.1(10) C46A C45A C44A 122.5(10) C46A C45A H45A 118.7 C44A C45A H45A 118.7 C45A C46A C41A 117.4(10) C45A C46A H46A 121.3 C41A C46A H46A 121.3 O41A C47A O42A 122.5(12) O41A C47A C44A 124.1(11) O42A C47A C44A 113.1(12) C47A O42A C48A 117.3(11) O42A C48A H48A 109.5 O42A C48A H48B 109.5 H48A C48A H48B 109.5 O42A C48A H48C 109.5 H48A C48A H48C 109.5 H48B C48A H48C 109.5 C52 C51 C56 118.5(10) C52 C51 C2B 124.9(9) C56 C51 C2B 116.1(9) C53 C52 C51 123.6(10) C53 C52 H52 118.2 C51 C52 H52 118.2 C52 C53 C3B 122.1(10) C52 C53 C54 117.9(10) C3B C53 C54 120.0(10) C55 C54 C53 119.8(10) C55 C54 H54 120.1 C53 C54 H54 120.1 C56 C55 C54 120.9(11) C56 C55 H55 119.5 C54 C55 H55 119.5 C55 C56 C51 119.3(10) C55 C56 H56 120.4 C51 C56 H56 120.4 C56A C51A N52A 126.0(11) C56A C51A N5 116.7(10) N52A C51A N5 117.3(10) C51A N52A C53A 116.3(10) C54A C53A N52A 121.0(11) C54A C53A H53A 119.5 N52A C53A H53A 119.5 C53A C54A C55A 115.2(11) C53A C54A C57A 121.9(12) C55A C54A C57A 122.8(11) C56A C55A C54A 123.2(11) C56A C55A H55A 118.4 C54A C55A H55A 118.4 C55A C56A C51A 118.2(10) C55A C56A H56A 120.9 C51A C56A H56A 120.9 O51A C57A O52A 127.7(13) O51A C57A C54A 121.4(13) O52A C57A C54A 110.8(12) C57A O52A C58A 113.1(10) O52A C58A H58A 109.5 O52A C58A H58B 109.5 H58A C58A H58B 109.5 O52A C58A H58C 109.5 H58A C58A H58C 109.5 H58B C58A H58C 109.5 C66 C61 C62 118.3(10) C66 C61 C4B 120.2(11) C62 C61 C4B 119.6(10) C63 C62 C61 121.0(10) C63 C62 H62 119.5 C61 C62 H62 119.5 C62 C63 C64 119.1(10) C62 C63 C5B 123.0(10) C64 C63 C5B 117.6(10) C65 C64 C63 118.5(11) C65 C64 H64 120.7 C63 C64 H64 120.7 C66 C65 C64 120.2(12) C66 C65 H65 119.9 C64 C65 H65 119.9 C65 C66 C61 122.5(12) C65 C66 H66 118.7 C61 C66 H66 118.7 N62A C61A C66A 124.7(9) N62A C61A N6 116.0(8) C66A C61A N6 119.3(9) C61A N62A C63A 120.5(8) N62A C63A C64A 119.9(10) N62A C63A H63A 120.0 C64A C63A H63A 120.0 C65A C64A C63A 118.7(10) C65A C64A C67A 123.4(11) C63A C64A C67A 117.9(12) C64A C65A C66A 122.8(10) C64A C65A H65A 118.6 C66A C65A H65A 118.6 C61A C66A C65A 113.3(9) C61A C66A H66A 123.4 C65A C66A H66A 123.4 O61A C67A O62A 130.4(12) O61A C67A C64A 114.7(15) O62A C67A C64A 114.8(11) C67A O62A C68A 117.3(10) O62A C68A H68A 109.5 O62A C68A H68B 109.5 H68A C68A H68B 109.5 O62A C68A H68C 109.5 H68A C68A H68C 109.5 H68B C68A H68C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1A C1A 1.182(11) C1A C13 1.438(13) C1A N1 1.445(13) N1 C11A 1.395(12) N1 C2A 1.413(13) O2A C2A 1.235(11) C2A C21 1.475(14) O3A C3A 1.230(14) C3A N2 1.338(13) C3A C23 1.526(16) N2 C4A 1.394(14) N2 C21A 1.430(15) O4A C4A 1.229(12) C4A C31 1.485(15) O5A C5A 1.198(11) C5A N3 1.396(12) C5A C33 1.422(14) N3 C31A 1.407(12) N3 C6A 1.492(11) O6A C6A 1.205(11) C6A C11 1.481(13) C11 C12 1.367(12) C11 C16 1.423(12) C12 C13 1.389(12) C12 H12 0.9300 C13 C14 1.408(12) C14 C15 1.396(13) C14 H14 0.9300 C15 C16 1.365(14) C15 H15 0.9300 C16 H16 0.9300 C11A N12A 1.298(13) C11A C16A 1.414(14) N12A C13A 1.319(12) C13A C14A 1.400(13) C13A H13A 0.9300 C14A C15A 1.378(14) C14A C17A 1.522(16) C15A C16A 1.301(14) C15A H15A 0.9300 C16A H16A 0.9300 C17A O11A 1.191(13) C17A O12A 1.296(13) O12A C18A 1.515(16) C18A H18A 0.9600 C18A H18B 0.9600 C18A H18C 0.9600 C21 C22 1.370(13) C21 C26 1.419(14) C22 C23 1.406(14) C22 H22 0.9300 C23 C24 1.377(15) C24 C25 1.344(16) C24 H24 0.9300 C25 C26 1.329(16) C25 H25 0.9300 C26 H26 0.9300 C21A N22A 1.303(14) C21A C26A 1.448(17) N22A C23A 1.302(14) C23A C24A 1.410(16) C23A H23A 0.9300 C24A C25A 1.314(18) C24A C27A 1.481(19) C25A C26A 1.357(18) C25A H25A 0.9300 C26A H26A 0.9300 C27A O21A 1.160(15) C27A O22A 1.344(17) O22A C28A 1.423(16) C28A H28A 0.9600 C28A H28B 0.9600 C28A H28C 0.9600 C31 C32 1.381(14) C31 C36 1.403(16) C32 C33 1.431(14) C32 H32 0.9300 C33 C34 1.395(15) C34 C35 1.336(16) C34 H34 0.9300 C35 C36 1.369(17) C35 H35 0.9300 C36 H36 0.9300 C31A N32A 1.291(11) C31A C36A 1.377(13) N32A C33A 1.383(12) C33A C34A 1.372(13) C33A H33A 0.9300 C34A C35A 1.392(14) C34A C37A 1.504(16) C35A C36A 1.413(15) C35A H35A 0.9300 C36A H36A 0.9300 C37A O31A 1.201(15) C37A O32A 1.279(15) O32A C38A 1.433(13) C38A H38A 0.9600 C38A H38B 0.9600 C38A H38C 0.9600 O1B C1B 1.204(11) C1B N4 1.447(11) C1B C43 1.453(14) N4 C2B 1.388(12) N4 C41A 1.393(12) O2B C2B 1.212(11) C2B C51 1.500(14) O3B C3B 1.197(12) C3B C53 1.408(15) C3B N5 1.461(15) N5 C51A 1.460(13) N5 C4B 1.465(14) O4B C4B 1.124(12) C4B C61 1.553(16) O5B C5B 1.245(11) C5B N6 1.344(12) C5B C63 1.465(13) N6 C6B 1.447(11) N6 C61A 1.466(12) O6B C6B 1.197(10) C6B C41 1.481(13) C41 C46 1.374(12) C41 C42 1.394(12) C42 C43 1.385(12) C42 H42 0.9300 C43 C44 1.425(13) C44 C45 1.407(14) C44 H44 0.9300 C45 C46 1.386(14) C45 H45 0.9300 C46 H46 0.9300 C41A N42A 1.304(12) C41A C46A 1.433(13) N42A C43A 1.266(12) C43A C44A 1.426(13) C43A H43A 0.9300 C44A C45A 1.347(13) C44A C47A 1.448(15) C45A C46A 1.346(13) C45A H45A 0.9300 C46A H46A 0.9300 C47A O41A 1.221(13) C47A O42A 1.282(12) O42A C48A 1.498(14) C48A H48A 0.9600 C48A H48B 0.9600 C48A H48C 0.9600 C51 C52 1.354(13) C51 C56 1.451(14) C52 C53 1.342(13) C52 H52 0.9300 C53 C54 1.424(14) C54 C55 1.402(15) C54 H54 0.9300 C55 C56 1.330(14) C55 H55 0.9300 C56 H56 0.9300 C51A C56A 1.308(13) C51A N52A 1.309(13) N52A C53A 1.401(14) C53A C54A 1.367(15) C53A H53A 0.9300 C54A C55A 1.409(15) C54A C57A 1.500(16) C55A C56A 1.294(13) C55A H55A 0.9300 C56A H56A 0.9300 C57A O51A 1.195(14) C57A O52A 1.325(14) O52A C58A 1.513(16) C58A H58A 0.9600 C58A H58B 0.9600 C58A H58C 0.9600 C61 C66 1.342(15) C61 C62 1.411(14) C62 C63 1.324(13) C62 H62 0.9300 C63 C64 1.423(14) C64 C65 1.381(16) C64 H64 0.9300 C65 C66 1.324(16) C65 H65 0.9300 C66 H66 0.9300 C61A N62A 1.283(11) C61A C66A 1.406(13) N62A C63A 1.341(11) C63A C64A 1.411(13) C63A H63A 0.9300 C64A C65A 1.314(14) C64A C67A 1.527(16) C65A C66A 1.425(14) C65A H65A 0.9300 C66A H66A 0.9300 C67A O61A 1.249(15) C67A O62A 1.265(16) O62A C68A 1.449(14) C68A H68A 0.9600 C68A H68B 0.9600 C68A H68C 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 C35A H35A O31A 2_667 0.93 2.36 3.204(13) 150 yes C65A H65A O61A 2_755 0.93 2.41 3.227(14) 146 yes C12 H12 N3 . 0.93 2.58 2.907(12) 101 no C22 H22 N1 . 0.93 2.57 2.886(14) 100 no C23A H23A O22A . 0.93 2.42 2.736(17) 100 no C28A H28A O21A . 0.96 2.24 2.68(2) 107 no C33A H33A O32A . 0.93 2.40 2.731(14) 101 no C36A H36A O5A . 0.93 2.45 2.843(13) 105 no C38A H38A O31A . 0.96 2.19 2.630(17) 107 no C48A H48A O41A . 0.96 2.28 2.642(16) 101 no C55 H55 O3A . 0.93 2.59 3.377(14) 143 no C55A H55A O52A . 0.93 2.41 2.735(14) 100 no C63A H63A O62A . 0.93 2.40 2.726(13) 100 no C66A H66A O5B . 0.93 2.52 2.858(13) 101 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 O1A C1A N1 C11A 127.5(10) C13 C1A N1 C11A -54.9(12) O1A C1A N1 C2A -25.2(14) C13 C1A N1 C2A 152.3(9) C11A N1 C2A O2A -14.3(14) C1A N1 C2A O2A 137.4(9) C11A N1 C2A C21 155.7(9) C1A N1 C2A C21 -52.6(12) O3A C3A N2 C4A 17.4(16) C23 C3A N2 C4A -164.8(9) O3A C3A N2 C21A -143.5(12) C23 C3A N2 C21A 34.3(14) C3A N2 C4A O4A -143.1(11) C21A N2 C4A O4A 17.8(16) C3A N2 C4A C31 43.9(15) C21A N2 C4A C31 -155.3(11) O5A C5A N3 C31A 11.6(14) C33 C5A N3 C31A -169.3(8) O5A C5A N3 C6A -149.3(9) C33 C5A N3 C6A 29.8(12) C5A N3 C6A O6A 44.0(13) C31A N3 C6A O6A -118.7(10) C5A N3 C6A C11 -132.1(8) C31A N3 C6A C11 65.2(10) O6A C6A C11 C12 -161.0(10) N3 C6A C11 C12 14.8(12) O6A C6A C11 C16 15.1(14) N3 C6A C11 C16 -169.2(8) C16 C11 C12 C13 -3.8(13) C6A C11 C12 C13 172.1(8) C11 C12 C13 C14 3.7(13) C11 C12 C13 C1A -165.9(8) O1A C1A C13 C12 141.0(10) N1 C1A C13 C12 -36.5(13) O1A C1A C13 C14 -28.7(14) N1 C1A C13 C14 153.8(8) C12 C13 C14 C15 2.1(13) C1A C13 C14 C15 171.9(9) C13 C14 C15 C16 -7.8(14) C14 C15 C16 C11 7.7(15) C12 C11 C16 C15 -1.8(13) C6A C11 C16 C15 -178.2(9) C2A N1 C11A N12A 123.7(10) C1A N1 C11A N12A -27.9(12) C2A N1 C11A C16A -55.0(12) C1A N1 C11A C16A 153.3(9) N1 C11A N12A C13A -175.0(8) C16A C11A N12A C13A 3.7(14) C11A N12A C13A C14A 2.7(14) N12A C13A C14A C15A -5.0(13) N12A C13A C14A C17A 169.2(8) C13A C14A C15A C16A 0.7(14) C17A C14A C15A C16A -173.1(9) C14A C15A C16A C11A 5.5(15) N12A C11A C16A C15A -8.0(15) N1 C11A C16A C15A 170.7(9) C15A C14A C17A O11A -164.0(11) C13A C14A C17A O11A 22.0(15) C15A C14A C17A O12A 11.6(13) C13A C14A C17A O12A -162.4(9) O11A C17A O12A C18A -8.5(16) C14A C17A O12A C18A 175.9(9) O2A C2A C21 C22 156.2(9) N1 C2A C21 C22 -13.4(13) O2A C2A C21 C26 -16.6(14) N1 C2A C21 C26 173.8(9) C26 C21 C22 C23 0.7(14) C2A C21 C22 C23 -171.9(9) C21 C22 C23 C24 2.1(14) C21 C22 C23 C3A 178.1(9) O3A C3A C23 C24 50.7(16) N2 C3A C23 C24 -127.2(12) O3A C3A C23 C22 -125.1(12) N2 C3A C23 C22 57.0(13) C22 C23 C24 C25 -5.7(18) C3A C23 C24 C25 178.6(12) C23 C24 C25 C26 6(2) C24 C25 C26 C21 -3.2(19) C22 C21 C26 C25 -0.2(17) C2A C21 C26 C25 172.6(11) C3A N2 C21A N22A 49.2(14) C4A N2 C21A N22A -111.7(12) C3A N2 C21A C26A -128.9(11) C4A N2 C21A C26A 70.2(13) N2 C21A N22A C23A 178.0(10) C26A C21A N22A C23A -3.9(16) C21A N22A C23A C24A 5.4(18) N22A C23A C24A C25A -4.3(19) N22A C23A C24A C27A 179.3(12) C23A C24A C25A C26A 1.5(18) C27A C24A C25A C26A 178.1(11) C24A C25A C26A C21A -0.2(17) N22A C21A C26A C25A 1.5(16) N2 C21A C26A C25A 179.5(10) C25A C24A C27A O21A -4(2) C23A C24A C27A O21A 172.5(14) C25A C24A C27A O22A 173.0(11) C23A C24A C27A O22A -10.6(17) O21A C27A O22A C28A -9(2) C24A C27A O22A C28A 174.7(15) O4A C4A C31 C32 -134.2(12) N2 C4A C31 C32 38.7(16) O4A C4A C31 C36 43.4(17) N2 C4A C31 C36 -143.8(12) C36 C31 C32 C33 -1.2(17) C4A C31 C32 C33 176.4(10) O5A C5A C33 C34 35.8(15) N3 C5A C33 C34 -143.2(10) O5A C5A C33 C32 -137.4(10) N3 C5A C33 C32 43.6(13) C31 C32 C33 C34 6.8(15) C31 C32 C33 C5A -179.5(10) C5A C33 C34 C35 175.8(11) C32 C33 C34 C35 -10.6(17) C33 C34 C35 C36 9(2) C34 C35 C36 C31 -3(2) C32 C31 C36 C35 -1.0(18) C4A C31 C36 C35 -178.6(12) C5A N3 C31A N32A -147.0(9) C6A N3 C31A N32A 14.5(11) C5A N3 C31A C36A 35.2(13) C6A N3 C31A C36A -163.3(9) C36A C31A N32A C33A 0.6(14) N3 C31A N32A C33A -177.1(7) C31A N32A C33A C34A -5.5(14) N32A C33A C34A C35A 6.4(14) N32A C33A C34A C37A -176.3(9) C33A C34A C35A C36A -2.5(14) C37A C34A C35A C36A -179.8(9) N32A C31A C36A C35A 2.9(15) N3 C31A C36A C35A -179.5(8) C34A C35A C36A C31A -1.9(14) C33A C34A C37A O31A 174.1(11) C35A C34A C37A O31A -8.7(17) C33A C34A C37A O32A -7.0(15) C35A C34A C37A O32A 170.1(10) O31A C37A O32A C38A -5.3(18) C34A C37A O32A C38A 175.9(8) O1B C1B N4 C2B -26.1(13) C43 C1B N4 C2B 152.4(9) O1B C1B N4 C41A 129.3(10) C43 C1B N4 C41A -52.2(11) C41A N4 C2B O2B -18.0(14) C1B N4 C2B O2B 136.3(9) C41A N4 C2B C51 155.4(9) C1B N4 C2B C51 -50.2(11) O3B C3B N5 C51A -148.9(10) C53 C3B N5 C51A 37.7(12) O3B C3B N5 C4B 6.0(15) C53 C3B N5 C4B -167.4(9) C51A N5 C4B O4B 22.6(17) C3B N5 C4B O4B -132.8(13) C51A N5 C4B C61 -160.9(9) C3B N5 C4B C61 43.7(14) O5B C5B N6 C6B -148.1(9) C63 C5B N6 C6B 32.7(12) O5B C5B N6 C61A 13.7(14) C63 C5B N6 C61A -165.5(8) C5B N6 C6B O6B 41.0(13) C61A N6 C6B O6B -122.9(9) C5B N6 C6B C41 -132.4(9) C61A N6 C6B C41 63.6(10) O6B C6B C41 C46 16.7(14) N6 C6B C41 C46 -170.1(8) O6B C6B C41 C42 -159.0(9) N6 C6B C41 C42 14.2(13) C46 C41 C42 C43 -2.1(13) C6B C41 C42 C43 173.5(8) C41 C42 C43 C44 2.9(13) C41 C42 C43 C1B -167.3(8) O1B C1B C43 C42 140.4(10) N4 C1B C43 C42 -38.0(13) O1B C1B C43 C44 -30.2(15) N4 C1B C43 C44 151.4(8) C42 C43 C44 C45 -1.0(14) C1B C43 C44 C45 169.6(9) C43 C44 C45 C46 -1.8(14) C42 C41 C46 C45 -0.6(14) C6B C41 C46 C45 -176.4(9) C44 C45 C46 C41 2.6(15) C2B N4 C41A N42A 121.3(10) C1B N4 C41A N42A -33.6(12) C2B N4 C41A C46A -52.9(12) C1B N4 C41A C46A 152.2(8) N4 C41A N42A C43A -172.3(8) C46A C41A N42A C43A 1.7(14) C41A N42A C43A C44A 4.5(14) N42A C43A C44A C45A -6.8(13) N42A C43A C44A C47A 172.6(9) C43A C44A C45A C46A 2.9(13) C47A C44A C45A C46A -176.6(9) C44A C45A C46A C41A 2.5(14) N42A C41A C46A C45A -5.2(14) N4 C41A C46A C45A 169.0(9) C45A C44A C47A O41A -165.6(11) C43A C44A C47A O41A 15.0(15) C45A C44A C47A O42A 20.6(13) C43A C44A C47A O42A -158.8(9) O41A C47A O42A C48A -0.3(15) C44A C47A O42A C48A 173.6(9) O2B C2B C51 C52 154.6(10) N4 C2B C51 C52 -18.8(13) O2B C2B C51 C56 -17.2(13) N4 C2B C51 C56 169.4(8) C56 C51 C52 C53 3.3(14) C2B C51 C52 C53 -168.3(9) C51 C52 C53 C3B 176.6(10) C51 C52 C53 C54 -1.9(14) O3B C3B C53 C52 -118.5(13) N5 C3B C53 C52 54.3(13) O3B C3B C53 C54 60.1(15) N5 C3B C53 C54 -127.2(10) C52 C53 C54 C55 0.2(14) C3B C53 C54 C55 -178.4(10) C53 C54 C55 C56 -0.1(16) C54 C55 C56 C51 1.5(15) C52 C51 C56 C55 -3.1(14) C2B C51 C56 C55 169.3(9) C3B N5 C51A C56A 52.1(12) C4B N5 C51A C56A -106.0(11) C3B N5 C51A N52A -126.3(10) C4B N5 C51A N52A 75.6(11) C56A C51A N52A C53A -0.6(15) N5 C51A N52A C53A 177.6(8) C51A N52A C53A C54A 2.8(16) N52A C53A C54A C55A -3.5(15) N52A C53A C54A C57A 178.5(10) C53A C54A C55A C56A 2.2(16) C57A C54A C55A C56A -179.9(10) C54A C55A C56A C51A -0.1(16) N52A C51A C56A C55A -0.7(16) N5 C51A C56A C55A -178.9(9) C53A C54A C57A O51A -6.5(18) C55A C54A C57A O51A 175.7(11) C53A C54A C57A O52A 175.9(10) C55A C54A C57A O52A -1.9(15) O51A C57A O52A C58A 2.7(19) C54A C57A O52A C58A -179.9(11) O4B C4B C61 C66 30(2) N5 C4B C61 C66 -146.4(11) O4B C4B C61 C62 -134.3(14) N5 C4B C61 C62 49.5(14) C66 C61 C62 C63 2.5(17) C4B C61 C62 C63 166.9(10) C61 C62 C63 C64 2.1(15) C61 C62 C63 C5B 176.3(10) O5B C5B C63 C62 -136.1(11) N6 C5B C63 C62 43.1(13) O5B C5B C63 C64 38.2(14) N6 C5B C63 C64 -142.7(9) C62 C63 C64 C65 -2.8(16) C5B C63 C64 C65 -177.2(11) C63 C64 C65 C66 -1.4(19) C64 C65 C66 C61 6(2) C62 C61 C66 C65 -7(2) C4B C61 C66 C65 -171.2(13) C5B N6 C61A N62A -144.4(9) C6B N6 C61A N62A 18.9(10) C5B N6 C61A C66A 35.0(12) C6B N6 C61A C66A -161.7(8) C66A C61A N62A C63A 0.5(13) N6 C61A N62A C63A 179.9(7) C61A N62A C63A C64A -2.1(13) N62A C63A C64A C65A 0.5(14) N62A C63A C64A C67A -179.1(8) C63A C64A C65A C66A 2.5(15) C67A C64A C65A C66A -178.0(9) N62A C61A C66A C65A 2.2(13) N6 C61A C66A C65A -177.1(7) C64A C65A C66A C61A -3.7(14) C65A C64A C67A O61A -10.9(15) C63A C64A C67A O61A 168.7(9) C65A C64A C67A O62A 172.1(10) C63A C64A C67A O62A -8.3(13) O61A C67A O62A C68A -3.2(18) C64A C67A O62A C68A 173.2(8) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.498 0.500 977 306 ' ' loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654597