Supplementary Material (ESI) for Chemical Science This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 #TrackingRef '- CrystallographicData.cif' #============================================================================== _publ_contact_author_name 'Paul D. Beer' _publ_contact_author_address ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; _publ_contact_author_email paul.beer@chem.ox.ac.uk _publ_section_title ; Cation-induced molecular motion of spring-like [2]catenanes ; loop_ _publ_author_name _publ_author_address 'Alexandre V. Leontiev' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; 'Christopher J. Serpell' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford, OX1 3TA. UK. ; 'Nicholas G. White' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford, OX1 3TA. UK. ; 'Paul D. Beer' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; _publ_section_abstract ; We describe the synthesis and cation recognition studies of two novel heteroditopic [2]catenanes that are capable of reversible rotary motion. Prepared by chloride anion templation, both catenanes possess a calixdiquinone unit able to bind Na+, K+, NH4+ and Ba2+ cations. Following characterization of the chloride salts of both catenanes by NMR, mass spectrometry and crystal structure determination, hexafluorophosphate salts were investigated for their behaviour upon addition of cations. Ba2+ complexation caused a partial intra- ring rotation of the two macrocycles in both species, which was reversed upon addition of the sequestering SO42- anion. ; #============================================================================== data_1 _database_code_depnum_ccdc_archive 'CCDC 809243' #TrackingRef '- CrystallographicData.cif' #============================================================================== _audit_creation_date 09-02-02 _audit_creation_method CRYSTALS_ver_12.86 # start Validation Reply Form _vrf_PLAT220_1 ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.05 Ratio RESPONSE: This ratio was large due to disorder in the t-butyl groups. Attempts were made to resolve this disorder, but no satisfactory model could be constructed. Slant Fourier map (see supporting information) confirms that C76 is best modelled as a more diffuse elipsoid. ; _vrf_PLAT063_1 ; PROBLEM: Crystal Probably too Large for Beam Size ....... 0.65 mm RESPONSE: Attempts to cut the crystal resulted in degradation and the diffraction was weak, so use of an oversize crystal was deemed appropriate in this case. ; # end Validation Reply Form _oxford_structure_analysis_title 031CJS08 _chemical_name_systematic . _chemical_melting_point . _cell_length_a 11.58150(10) _cell_length_b 11.82310(10) _cell_length_c 25.3961(3) _cell_angle_alpha 80.0523(4) _cell_angle_beta 87.1768(4) _cell_angle_gamma 66.4893(5) _cell_volume 3140.10(5) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C68 H61 N5 O12 # Dc = 1.21 Fooo = 1248.00 Mu = 0.83 M = 1140.26 # Found Formula = C70 H73 N5 O12 # Dc = 1.24 FOOO = 1248.00 Mu = 0.85 M = 1176.38 _chemical_formula_sum 'C70 H73 N5 O12' _chemical_formula_moiety 'C64 H64 N2 O12, 3(C2 H3 N)' _chemical_compound_source . _chemical_formula_weight 1176.38 _cell_measurement_reflns_used 10505 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour clear_orange _exptl_crystal_size_min 0.52 _exptl_crystal_size_mid 0.62 _exptl_crystal_size_max 0.65 _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 0.085 # Sheldrick geometric approximatio 0.95 0.96 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_T_max 0.96 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 32129 _reflns_number_total 13807 _diffrn_reflns_av_R_equivalents 0.028 # Number of reflections with Friedels Law is 13807 # Number of reflections without Friedels Law is 22284 # Theoretical number of reflections is about 14473 _diffrn_reflns_theta_min 5.135 _diffrn_reflns_theta_max 27.531 _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 26.155 _diffrn_measured_fraction_theta_full 0.960 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 33 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -15 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 33 _oxford_diffrn_Wilson_B_factor 2.67 _oxford_diffrn_Wilson_scale 1.08 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.40 _refine_diff_density_max 0.36 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 13807 _refine_ls_number_restraints 63 _refine_ls_number_parameters 784 _oxford_refine_ls_R_factor_ref 0.0646 _refine_ls_wR_factor_ref 0.1259 _refine_ls_goodness_of_fit_ref 0.9815 _refine_ls_shift/su_max 0.000597 # The values computed from all data _oxford_reflns_number_all 13807 _refine_ls_R_factor_all 0.0646 _refine_ls_wR_factor_all 0.1259 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 11210 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_gt 0.1151 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.90P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens O1 O 0.33484(10) 0.28443(10) 0.73526(4) 0.0300 1.0000 Uani . . . . . . . C2 C 0.41739(13) 0.18511(14) 0.71162(6) 0.0271 1.0000 Uani . . . . . . . C3 C 0.45816(14) 0.20994(14) 0.66008(6) 0.0284 1.0000 Uani . . . . . . . C4 C 0.54991(15) 0.11178(15) 0.63873(6) 0.0320 1.0000 Uani . . . . . . . C5 C 0.60026(15) -0.00974(15) 0.66730(6) 0.0326 1.0000 Uani . . . . . . . C6 C 0.54926(14) -0.03218(15) 0.71707(6) 0.0314 1.0000 Uani . . . . . . . C7 C 0.45778(14) 0.06346(15) 0.73983(6) 0.0285 1.0000 Uani . . . . . . . C8 C 0.40631(14) 0.03532(16) 0.79443(6) 0.0329 1.0000 Uani . . . . . . . C9 C 0.26445(14) 0.08272(15) 0.79482(6) 0.0289 1.0000 Uani . . . . . . . C10 C 0.19258(15) 0.17750(15) 0.81968(6) 0.0310 1.0000 Uani . . . . . . . C11 C 0.05460(15) 0.22859(15) 0.81573(6) 0.0307 1.0000 Uani . . . . . . . O12 O -0.01055(11) 0.31688(12) 0.83791(5) 0.0428 1.0000 Uani . . . . . . . C13 C -0.00406(15) 0.17390(15) 0.78292(6) 0.0309 1.0000 Uani . . . . . . . C14 C 0.06407(14) 0.07605(14) 0.75920(6) 0.0282 1.0000 Uani . . . . . . . C15 C 0.20425(14) 0.01957(14) 0.76634(6) 0.0294 1.0000 Uani . . . . . . . O16 O 0.26693(11) -0.07751(11) 0.74974(5) 0.0422 1.0000 Uani . . . . . . . C17 C 0.00614(15) 0.01918(15) 0.72515(6) 0.0322 1.0000 Uani . . . . . . . C18 C 0.04478(14) 0.03386(14) 0.66725(6) 0.0283 1.0000 Uani . . . . . . . C19 C 0.00428(14) 0.15167(14) 0.63570(6) 0.0267 1.0000 Uani . . . . . . . O20 O -0.07871(10) 0.25439(10) 0.65728(4) 0.0293 1.0000 Uani . . . . . . . C21 C -0.20800(14) 0.28615(15) 0.64373(6) 0.0317 1.0000 Uani . . . . . . . C22 C -0.28899(14) 0.39624(15) 0.66937(6) 0.0301 1.0000 Uani . . . . . . . O23 O -0.28941(10) 0.35442(10) 0.72554(4) 0.0326 1.0000 Uani . . . . . . . C24 C -0.35839(14) 0.44339(14) 0.75637(6) 0.0279 1.0000 Uani . . . . . . . C25 C -0.43204(14) 0.56751(14) 0.73616(6) 0.0294 1.0000 Uani . . . . . . . C26 C -0.50021(14) 0.64897(14) 0.77101(7) 0.0307 1.0000 Uani . . . . . . . C27 C -0.49640(14) 0.60634(14) 0.82558(6) 0.0297 1.0000 Uani . . . . . . . O28 O -0.56935(11) 0.69258(10) 0.85626(5) 0.0356 1.0000 Uani . . . . . . . C29 C -0.57525(17) 0.64806(16) 0.91181(7) 0.0386 1.0000 Uani . . . . . . . C30 C -0.67022(18) 0.75392(17) 0.93641(8) 0.0424 1.0000 Uani . . . . . . . N31 N -0.63076(13) 0.85709(13) 0.93363(6) 0.0352 1.0000 Uani . . . . . . . C32 C -0.70887(15) 0.96606(16) 0.94796(6) 0.0332 1.0000 Uani . . . . . . . O33 O -0.81898(12) 0.98594(13) 0.95874(6) 0.0519 1.0000 Uani . . . . . . . C34 C -0.65599(14) 1.06185(15) 0.95072(6) 0.0295 1.0000 Uani . . . . . . . C35 C -0.72741(15) 1.16421(16) 0.97518(6) 0.0352 1.0000 Uani . . . . . . . C36 C -0.68298(17) 1.25506(16) 0.97902(7) 0.0393 1.0000 Uani . . . . . . . C37 C -0.56706(16) 1.24509(15) 0.95831(7) 0.0364 1.0000 Uani . . . . . . . C38 C -0.49358(15) 1.14223(14) 0.93424(6) 0.0303 1.0000 Uani . . . . . . . C39 C -0.53892(14) 1.05166(14) 0.93077(6) 0.0287 1.0000 Uani . . . . . . . C40 C -0.36719(16) 1.13447(15) 0.91453(6) 0.0338 1.0000 Uani . . . . . . . O41 O -0.32800(12) 1.21394(12) 0.92116(6) 0.0453 1.0000 Uani . . . . . . . N42 N -0.29883(13) 1.03831(13) 0.88897(6) 0.0379 1.0000 Uani . . . . . . . C43 C -0.17263(16) 1.02045(17) 0.87086(7) 0.0411 1.0000 Uani . . . . . . . C44 C -0.07242(16) 0.94662(15) 0.91341(7) 0.0377 1.0000 Uani . . . . . . . O45 O -0.05961(11) 0.81925(10) 0.92701(5) 0.0368 1.0000 Uani . . . . . . . C46 C 0.01340(15) 0.73408(15) 0.89559(6) 0.0302 1.0000 Uani . . . . . . . C47 C 0.02543(16) 0.61160(15) 0.91298(6) 0.0335 1.0000 Uani . . . . . . . C48 C 0.09879(16) 0.51735(15) 0.88545(6) 0.0333 1.0000 Uani . . . . . . . C49 C 0.16162(15) 0.54406(15) 0.83987(6) 0.0314 1.0000 Uani . . . . . . . O50 O 0.23290(11) 0.44284(11) 0.81561(5) 0.0380 1.0000 Uani . . . . . . . C51 C 0.31286(16) 0.46322(16) 0.77405(7) 0.0371 1.0000 Uani . . . . . . . C52 C 0.40216(16) 0.33884(17) 0.76144(8) 0.0392 1.0000 Uani . . . . . . . C53 C 0.14984(16) 0.66533(15) 0.82223(7) 0.0352 1.0000 Uani . . . . . . . C54 C 0.07482(16) 0.76094(15) 0.85021(7) 0.0351 1.0000 Uani . . . . . . . C55 C -0.42280(15) 0.48208(15) 0.84567(6) 0.0322 1.0000 Uani . . . . . . . C56 C -0.35437(15) 0.40158(15) 0.81085(6) 0.0316 1.0000 Uani . . . . . . . C57 C 0.05037(14) 0.16894(14) 0.58440(6) 0.0279 1.0000 Uani . . . . . . . C58 C 0.13211(15) 0.06382(15) 0.56430(6) 0.0310 1.0000 Uani . . . . . . . C59 C 0.17183(15) -0.05698(15) 0.59400(6) 0.0319 1.0000 Uani . . . . . . . C60 C 0.12782(15) -0.06899(15) 0.64562(6) 0.0312 1.0000 Uani . . . . . . . C61 C 0.26353(19) -0.16937(17) 0.56985(7) 0.0443 1.0000 Uani . . . . . . . C62 C 0.3083(3) -0.29058(19) 0.61109(10) 0.0717 1.0000 Uani . . . . . . . C63 C 0.1977(3) -0.1870(2) 0.52315(9) 0.0669 1.0000 Uani . . . . . . . C64 C 0.3798(2) -0.1438(2) 0.55020(11) 0.0683 1.0000 Uani . . . . . . . C65 C 0.02082(15) 0.29912(14) 0.55308(6) 0.0314 1.0000 Uani . . . . . . . C66 C 0.13588(15) 0.32765(14) 0.54139(6) 0.0296 1.0000 Uani . . . . . . . C67 C 0.21564(14) 0.31627(13) 0.58839(6) 0.0278 1.0000 Uani . . . . . . . O68 O 0.18753(11) 0.28462(11) 0.63364(4) 0.0328 1.0000 Uani . . . . . . . C69 C 0.32866(15) 0.34828(14) 0.57891(6) 0.0302 1.0000 Uani . . . . . . . C70 C 0.40327(16) 0.34020(15) 0.62725(7) 0.0336 1.0000 Uani . . . . . . . C71 C 0.35509(16) 0.38674(15) 0.52888(7) 0.0365 1.0000 Uani . . . . . . . C72 C 0.27682(17) 0.40011(15) 0.48269(7) 0.0382 1.0000 Uani . . . . . . . C73 C 0.16736(16) 0.36651(15) 0.49220(6) 0.0347 1.0000 Uani . . . . . . . O74 O 0.30125(14) 0.44027(14) 0.43758(5) 0.0543 1.0000 Uani . . . . . . . C75 C 0.71324(13) -0.11546(12) 0.64788(6) 0.0408 1.0000 Uani D . . . . . . C76 C 0.7425(3) -0.0815(2) 0.58988(7) 0.1346 1.0000 Uani D . . . . . . C77 C 0.82737(16) -0.1401(2) 0.68218(10) 0.0875 1.0000 Uani D . . . . . . C78 C 0.69160(17) -0.23556(15) 0.65416(8) 0.0521 1.0000 Uani D . . . . . . N79 N 0.66251(16) 0.80105(16) 0.87220(8) 0.0552 1.0000 Uani D . . . . . . C80 C 0.72472(16) 0.71973(17) 0.85170(8) 0.0405 1.0000 Uani D . . . . . . C81 C 0.80371(17) 0.61688(18) 0.82501(8) 0.0438 1.0000 Uani D . . . . . . N82 N 0.0410(2) 0.58947(18) 0.61789(8) 0.0655 1.0000 Uani D . . . . . . C83 C 0.03142(18) 0.53298(18) 0.65790(8) 0.0470 1.0000 Uani D . . . . . . C84 C 0.01890(19) 0.45933(19) 0.70827(8) 0.0478 1.0000 Uani D . . . . . . N85 N 0.7713(3) 0.4771(2) 0.96118(10) 0.0982 1.0000 Uani D U . . . . . C86 C 0.8331(2) 0.3753(2) 0.95972(8) 0.0573 1.0000 Uani D U . . . . . C87 C 0.90925(19) 0.2475(2) 0.95706(8) 0.0548 1.0000 Uani D U . . . . . H41 H 0.5765 0.1313 0.6040 0.0366 1.0000 Uiso R . . . . . . H61 H 0.5775 -0.1175 0.7373 0.0337 1.0000 Uiso R . . . . . . H81 H 0.4327 0.0753 0.8200 0.0355 1.0000 Uiso R . . . . . . H82 H 0.4408 -0.0560 0.8074 0.0358 1.0000 Uiso R . . . . . . H101 H 0.2307 0.2166 0.8404 0.0330 1.0000 Uiso R . . . . . . H131 H -0.0937 0.2104 0.7782 0.0355 1.0000 Uiso R . . . . . . H171 H 0.0320 -0.0689 0.7388 0.0370 1.0000 Uiso R . . . . . . H172 H -0.0862 0.0598 0.7268 0.0370 1.0000 Uiso R . . . . . . H211 H -0.2303 0.2144 0.6572 0.0362 1.0000 Uiso R . . . . . . H212 H -0.2223 0.3082 0.6051 0.0356 1.0000 Uiso R . . . . . . H222 H -0.2566 0.4619 0.6630 0.0328 1.0000 Uiso R . . . . . . H221 H -0.3742 0.4313 0.6528 0.0333 1.0000 Uiso R . . . . . . H251 H -0.4347 0.5977 0.6979 0.0310 1.0000 Uiso R . . . . . . H261 H -0.5520 0.7337 0.7578 0.0356 1.0000 Uiso R . . . . . . H292 H -0.4924 0.6196 0.9295 0.0445 1.0000 Uiso R . . . . . . H291 H -0.6017 0.5782 0.9171 0.0434 1.0000 Uiso R . . . . . . H302 H -0.6802 0.7223 0.9740 0.0526 1.0000 Uiso R . . . . . . H301 H -0.7503 0.7855 0.9150 0.0517 1.0000 Uiso R . . . . . . H351 H -0.8075 1.1725 0.9902 0.0373 1.0000 Uiso R . . . . . . H361 H -0.7314 1.3236 0.9964 0.0429 1.0000 Uiso R . . . . . . H371 H -0.5373 1.3074 0.9609 0.0409 1.0000 Uiso R . . . . . . H391 H -0.4889 0.9804 0.9144 0.0312 1.0000 Uiso R . . . . . . H431 H -0.1691 1.1042 0.8613 0.0463 1.0000 Uiso R . . . . . . H432 H -0.1590 0.9791 0.8387 0.0462 1.0000 Uiso R . . . . . . H442 H -0.0983 0.9815 0.9461 0.0431 1.0000 Uiso R . . . . . . H441 H 0.0084 0.9519 0.9020 0.0440 1.0000 Uiso R . . . . . . H471 H -0.0181 0.5930 0.9447 0.0374 1.0000 Uiso R . . . . . . H481 H 0.1067 0.4328 0.8974 0.0389 1.0000 Uiso R . . . . . . H512 H 0.3604 0.5049 0.7864 0.0472 1.0000 Uiso R . . . . . . H511 H 0.2616 0.5139 0.7418 0.0472 1.0000 Uiso R . . . . . . H522 H 0.4430 0.2798 0.7953 0.0481 1.0000 Uiso R . . . . . . H521 H 0.4674 0.3529 0.7371 0.0483 1.0000 Uiso R . . . . . . H531 H 0.1918 0.6850 0.7909 0.0402 1.0000 Uiso R . . . . . . H541 H 0.0680 0.8443 0.8370 0.0393 1.0000 Uiso R . . . . . . H551 H -0.4186 0.4510 0.8837 0.0365 1.0000 Uiso R . . . . . . H561 H -0.3016 0.3155 0.8237 0.0344 1.0000 Uiso R . . . . . . H581 H 0.1639 0.0735 0.5290 0.0336 1.0000 Uiso R . . . . . . H601 H 0.1535 -0.1498 0.6685 0.0349 1.0000 Uiso R . . . . . . H622 H 0.3663 -0.3550 0.5935 0.0947 1.0000 Uiso R . . . . . . H623 H 0.3532 -0.2775 0.6394 0.0947 1.0000 Uiso R . . . . . . H621 H 0.2378 -0.3120 0.6254 0.0957 1.0000 Uiso R . . . . . . H631 H 0.2568 -0.2580 0.5081 0.0955 1.0000 Uiso R . . . . . . H633 H 0.1279 -0.2066 0.5378 0.0961 1.0000 Uiso R . . . . . . H632 H 0.1695 -0.1119 0.4972 0.0954 1.0000 Uiso R . . . . . . H641 H 0.4428 -0.2149 0.5367 0.0923 1.0000 Uiso R . . . . . . H642 H 0.4180 -0.1270 0.5798 0.0927 1.0000 Uiso R . . . . . . H643 H 0.3594 -0.0696 0.5215 0.0921 1.0000 Uiso R . . . . . . H651 H -0.0368 0.3601 0.5749 0.0348 1.0000 Uiso R . . . . . . H652 H -0.0215 0.3095 0.5192 0.0343 1.0000 Uiso R . . . . . . H701 H 0.3473 0.3981 0.6497 0.0396 1.0000 Uiso R . . . . . . H702 H 0.4721 0.3678 0.6152 0.0396 1.0000 Uiso R . . . . . . H711 H 0.4273 0.4068 0.5221 0.0382 1.0000 Uiso R . . . . . . H731 H 0.1145 0.3720 0.4638 0.0358 1.0000 Uiso R . . . . . . H761 H 0.8113 -0.1537 0.5796 0.1500 1.0000 Uiso R . . . . . . H762 H 0.7676 -0.0092 0.5875 0.1496 1.0000 Uiso R . . . . . . H763 H 0.6637 -0.0618 0.5703 0.1501 1.0000 Uiso R . . . . . . H772 H 0.9003 -0.2088 0.6716 0.1224 1.0000 Uiso R . . . . . . H773 H 0.8075 -0.1666 0.7188 0.1237 1.0000 Uiso R . . . . . . H771 H 0.8419 -0.0627 0.6796 0.1234 1.0000 Uiso R . . . . . . H781 H 0.7651 -0.2959 0.6391 0.0762 1.0000 Uiso R . . . . . . H783 H 0.6845 -0.2637 0.6937 0.0782 1.0000 Uiso R . . . . . . H782 H 0.6136 -0.2164 0.6333 0.0781 1.0000 Uiso R . . . . . . H811 H 0.8242 0.5399 0.8505 0.0638 1.0000 Uiso R . . . . . . H812 H 0.8788 0.6296 0.8148 0.0629 1.0000 Uiso R . . . . . . H813 H 0.7622 0.6134 0.7935 0.0629 1.0000 Uiso R . . . . . . H842 H 0.0971 0.4254 0.7267 0.0667 1.0000 Uiso R . . . . . . H843 H -0.0484 0.5091 0.7285 0.0675 1.0000 Uiso R . . . . . . H841 H 0.0002 0.3937 0.7007 0.0669 1.0000 Uiso R . . . . . . H421 H -0.3275 0.9803 0.8853 0.0419 1.0000 Uiso R . . . . . . H311 H -0.5516 0.8458 0.9259 0.0425 1.0000 Uiso R . . . . . . H872 H 0.9927 0.2394 0.9445 0.0779 1.0000 Uiso R . . . . . . H871 H 0.8694 0.2203 0.9325 0.0775 1.0000 Uiso R . . . . . . H873 H 0.9145 0.1988 0.9918 0.0777 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0246(5) 0.0310(6) 0.0345(6) -0.0156(5) 0.0035(4) -0.0072(4) C2 0.0217(7) 0.0302(8) 0.0283(7) -0.0121(6) 0.0015(6) -0.0061(6) C3 0.0281(7) 0.0281(8) 0.0295(7) -0.0082(6) 0.0020(6) -0.0107(6) C4 0.0348(8) 0.0337(8) 0.0279(7) -0.0093(6) 0.0087(6) -0.0132(7) C5 0.0321(8) 0.0307(8) 0.0330(8) -0.0105(6) 0.0083(6) -0.0090(7) C6 0.0274(7) 0.0303(8) 0.0311(8) -0.0056(6) 0.0034(6) -0.0059(6) C7 0.0233(7) 0.0335(8) 0.0251(7) -0.0071(6) 0.0005(6) -0.0067(6) C8 0.0264(7) 0.0404(9) 0.0236(7) -0.0053(6) 0.0009(6) -0.0049(7) C9 0.0275(7) 0.0325(8) 0.0200(7) -0.0006(6) 0.0022(6) -0.0066(6) C10 0.0301(8) 0.0368(8) 0.0234(7) -0.0067(6) 0.0041(6) -0.0103(7) C11 0.0307(8) 0.0312(8) 0.0258(7) -0.0053(6) 0.0074(6) -0.0082(6) O12 0.0357(6) 0.0442(7) 0.0454(7) -0.0220(6) 0.0119(5) -0.0079(5) C13 0.0268(7) 0.0355(8) 0.0269(7) -0.0044(6) 0.0056(6) -0.0096(6) C14 0.0296(7) 0.0294(8) 0.0229(7) -0.0013(6) 0.0047(6) -0.0105(6) C15 0.0313(8) 0.0278(8) 0.0222(7) -0.0021(6) 0.0027(6) -0.0056(6) O16 0.0386(7) 0.0325(6) 0.0447(7) -0.0133(5) -0.0023(5) 0.0001(5) C17 0.0338(8) 0.0322(8) 0.0302(8) -0.0048(6) 0.0049(6) -0.0135(7) C18 0.0279(7) 0.0302(8) 0.0286(7) -0.0073(6) 0.0024(6) -0.0126(6) C19 0.0252(7) 0.0270(7) 0.0278(7) -0.0101(6) 0.0010(6) -0.0081(6) O20 0.0249(5) 0.0303(6) 0.0311(5) -0.0130(4) 0.0019(4) -0.0064(4) C21 0.0271(7) 0.0358(8) 0.0315(8) -0.0105(6) 0.0004(6) -0.0099(6) C22 0.0272(7) 0.0320(8) 0.0273(7) -0.0062(6) 0.0020(6) -0.0076(6) O23 0.0338(6) 0.0268(5) 0.0291(5) -0.0062(4) 0.0075(4) -0.0039(5) C24 0.0244(7) 0.0256(7) 0.0317(8) -0.0083(6) 0.0050(6) -0.0070(6) C25 0.0265(7) 0.0279(7) 0.0309(8) -0.0040(6) 0.0024(6) -0.0083(6) C26 0.0267(7) 0.0235(7) 0.0380(8) -0.0053(6) 0.0010(6) -0.0060(6) C27 0.0260(7) 0.0277(8) 0.0357(8) -0.0114(6) 0.0048(6) -0.0089(6) O28 0.0361(6) 0.0306(6) 0.0361(6) -0.0134(5) 0.0072(5) -0.0067(5) C29 0.0425(9) 0.0358(9) 0.0381(9) -0.0126(7) 0.0125(7) -0.0149(8) C30 0.0415(10) 0.0434(10) 0.0471(10) -0.0214(8) 0.0166(8) -0.0180(8) N31 0.0293(7) 0.0374(8) 0.0397(8) -0.0175(6) 0.0096(6) -0.0106(6) C32 0.0296(8) 0.0380(9) 0.0284(8) -0.0103(7) 0.0054(6) -0.0082(7) O33 0.0338(7) 0.0519(8) 0.0746(10) -0.0312(7) 0.0199(6) -0.0155(6) C34 0.0288(7) 0.0317(8) 0.0215(7) -0.0051(6) 0.0012(6) -0.0051(6) C35 0.0298(8) 0.0365(9) 0.0313(8) -0.0097(7) 0.0051(6) -0.0038(7) C36 0.0382(9) 0.0309(8) 0.0407(9) -0.0132(7) 0.0060(7) -0.0030(7) C37 0.0387(9) 0.0291(8) 0.0374(9) -0.0075(7) 0.0019(7) -0.0085(7) C38 0.0310(8) 0.0286(8) 0.0230(7) -0.0014(6) -0.0001(6) -0.0044(6) C39 0.0297(7) 0.0289(8) 0.0205(7) -0.0050(6) 0.0010(6) -0.0040(6) C40 0.0351(8) 0.0282(8) 0.0302(8) 0.0000(6) 0.0029(6) -0.0067(7) O41 0.0457(7) 0.0339(7) 0.0559(8) -0.0074(6) 0.0104(6) -0.0164(6) N42 0.0339(7) 0.0344(7) 0.0423(8) -0.0092(6) 0.0103(6) -0.0102(6) C43 0.0372(9) 0.0364(9) 0.0435(10) -0.0051(7) 0.0140(8) -0.0103(7) C44 0.0362(9) 0.0300(8) 0.0472(10) -0.0157(7) 0.0109(7) -0.0111(7) O45 0.0429(7) 0.0296(6) 0.0348(6) -0.0126(5) 0.0114(5) -0.0093(5) C46 0.0296(8) 0.0300(8) 0.0290(7) -0.0113(6) 0.0029(6) -0.0074(6) C47 0.0382(9) 0.0324(8) 0.0275(7) -0.0065(6) 0.0043(6) -0.0114(7) C48 0.0394(9) 0.0274(8) 0.0316(8) -0.0075(6) 0.0027(7) -0.0107(7) C49 0.0283(8) 0.0318(8) 0.0337(8) -0.0148(6) 0.0027(6) -0.0081(6) O50 0.0393(6) 0.0331(6) 0.0424(7) -0.0188(5) 0.0139(5) -0.0117(5) C51 0.0334(8) 0.0411(9) 0.0431(9) -0.0209(8) 0.0098(7) -0.0168(7) C52 0.0293(8) 0.0463(10) 0.0477(10) -0.0270(8) 0.0053(7) -0.0138(7) C53 0.0352(8) 0.0338(8) 0.0362(8) -0.0114(7) 0.0112(7) -0.0122(7) C54 0.0379(9) 0.0278(8) 0.0382(9) -0.0082(7) 0.0084(7) -0.0114(7) C55 0.0313(8) 0.0312(8) 0.0305(8) -0.0071(6) 0.0030(6) -0.0081(6) C56 0.0289(8) 0.0264(8) 0.0334(8) -0.0047(6) 0.0032(6) -0.0049(6) C57 0.0274(7) 0.0271(7) 0.0262(7) -0.0063(6) -0.0021(6) -0.0067(6) C58 0.0327(8) 0.0320(8) 0.0252(7) -0.0088(6) 0.0018(6) -0.0084(6) C59 0.0330(8) 0.0285(8) 0.0317(8) -0.0108(6) -0.0007(6) -0.0070(6) C60 0.0340(8) 0.0254(7) 0.0322(8) -0.0051(6) -0.0017(6) -0.0094(6) C61 0.0508(11) 0.0309(9) 0.0393(9) -0.0132(7) 0.0032(8) -0.0012(8) C62 0.0920(18) 0.0322(10) 0.0590(14) -0.0102(10) 0.0098(13) 0.0087(11) C63 0.0902(18) 0.0511(13) 0.0562(13) -0.0318(11) 0.0007(12) -0.0154(12) C64 0.0464(12) 0.0608(14) 0.0769(16) -0.0214(12) 0.0157(11) 0.0027(10) C65 0.0328(8) 0.0274(8) 0.0269(7) -0.0039(6) -0.0023(6) -0.0047(6) C66 0.0325(8) 0.0212(7) 0.0265(7) -0.0051(6) 0.0023(6) -0.0014(6) C67 0.0317(8) 0.0202(7) 0.0250(7) -0.0049(5) 0.0042(6) -0.0036(6) O68 0.0373(6) 0.0376(6) 0.0229(5) -0.0049(4) 0.0042(4) -0.0148(5) C69 0.0333(8) 0.0207(7) 0.0316(8) -0.0049(6) 0.0048(6) -0.0057(6) C70 0.0375(9) 0.0284(8) 0.0362(8) -0.0075(7) 0.0048(7) -0.0142(7) C71 0.0369(9) 0.0278(8) 0.0379(9) -0.0011(7) 0.0088(7) -0.0085(7) C72 0.0443(9) 0.0292(8) 0.0282(8) -0.0003(6) 0.0087(7) -0.0039(7) C73 0.0413(9) 0.0273(8) 0.0250(7) -0.0024(6) -0.0006(6) -0.0034(7) O74 0.0608(9) 0.0581(9) 0.0314(7) 0.0061(6) 0.0112(6) -0.0172(7) C75 0.0410(9) 0.0315(9) 0.0474(10) -0.0138(7) 0.0193(8) -0.0110(7) C76 0.186(4) 0.0472(15) 0.094(2) 0.0011(14) 0.104(3) 0.0170(18) C77 0.0314(11) 0.0812(18) 0.162(3) -0.078(2) 0.0141(14) -0.0133(11) C78 0.0438(10) 0.0431(11) 0.0708(14) -0.0268(10) 0.0096(10) -0.0127(9) N79 0.0459(9) 0.0486(10) 0.0644(11) -0.0243(8) -0.0039(8) -0.0053(8) C80 0.0333(8) 0.0408(9) 0.0453(9) -0.0124(8) -0.0038(7) -0.0099(7) C81 0.0348(9) 0.0477(10) 0.0471(10) -0.0199(8) 0.0034(8) -0.0100(8) N82 0.0679(12) 0.0452(10) 0.0617(12) -0.0049(9) 0.0076(10) -0.0022(9) C83 0.0405(9) 0.0398(10) 0.0491(10) -0.0140(8) 0.0027(8) -0.0016(8) C84 0.0428(10) 0.0498(11) 0.0447(10) -0.0142(8) 0.0037(8) -0.0098(8) N85 0.155(2) 0.0563(9) 0.0819(15) -0.0174(12) -0.0178(16) -0.0356(11) C86 0.0846(14) 0.0547(8) 0.0425(10) -0.0016(9) -0.0110(10) -0.0392(9) C87 0.0446(11) 0.0687(9) 0.0445(10) -0.0032(10) 0.0045(9) -0.0185(8) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.004(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C2 . 1.3945(17) yes O1 . C52 . 1.4361(19) yes C2 . C3 . 1.393(2) yes C2 . C7 . 1.393(2) yes C3 . C4 . 1.395(2) yes C3 . C70 . 1.516(2) yes C4 . C5 . 1.394(2) yes C4 . H41 . 0.941 no C5 . C6 . 1.397(2) yes C5 . C75 . 1.537(2) yes C6 . C7 . 1.395(2) yes C6 . H61 . 0.982 no C7 . C8 . 1.519(2) yes C8 . C9 . 1.510(2) yes C8 . H81 . 0.989 no C8 . H82 . 0.990 no C9 . C10 . 1.340(2) yes C9 . C15 . 1.489(2) yes C10 . C11 . 1.467(2) yes C10 . H101 . 0.977 no C11 . O12 . 1.2284(18) yes C11 . C13 . 1.472(2) yes C13 . C14 . 1.338(2) yes C13 . H131 . 0.956 no C14 . C15 . 1.496(2) yes C14 . C17 . 1.506(2) yes C15 . O16 . 1.2224(18) yes C17 . C18 . 1.517(2) yes C17 . H171 . 0.965 no C17 . H172 . 0.984 no C18 . C19 . 1.390(2) yes C18 . C60 . 1.397(2) yes C19 . O20 . 1.3949(17) yes C19 . C57 . 1.397(2) yes O20 . C21 . 1.4349(18) yes C21 . C22 . 1.502(2) yes C21 . H211 . 0.984 no C21 . H212 . 0.976 no C22 . O23 . 1.4271(18) yes C22 . H222 . 0.976 no C22 . H221 . 0.989 no O23 . C24 . 1.3821(17) yes C24 . C25 . 1.389(2) yes C24 . C56 . 1.383(2) yes C25 . C26 . 1.398(2) yes C25 . H251 . 0.973 no C26 . C27 . 1.387(2) yes C26 . H261 . 0.948 no C27 . O28 . 1.3722(17) yes C27 . C55 . 1.389(2) yes O28 . C29 . 1.426(2) yes C29 . C30 . 1.507(2) yes C29 . H292 . 0.984 no C29 . H291 . 0.976 no C30 . N31 . 1.454(2) yes C30 . H302 . 0.983 no C30 . H301 . 0.999 no N31 . C32 . 1.345(2) yes N31 . H311 . 0.889 no C32 . O33 . 1.227(2) yes C32 . C34 . 1.499(2) yes C34 . C35 . 1.395(2) yes C34 . C39 . 1.390(2) yes C35 . C36 . 1.382(3) yes C35 . H351 . 0.959 no C36 . C37 . 1.385(2) yes C36 . H361 . 0.950 no C37 . C38 . 1.399(2) yes C37 . H371 . 0.942 no C38 . C39 . 1.384(2) yes C38 . C40 . 1.496(2) yes C39 . H391 . 0.962 no C40 . O41 . 1.233(2) yes C40 . N42 . 1.352(2) yes N42 . C43 . 1.454(2) yes N42 . H421 . 0.892 no C43 . C44 . 1.505(3) yes C43 . H431 . 0.995 no C43 . H432 . 0.998 no C44 . O45 . 1.434(2) yes C44 . H442 . 0.971 no C44 . H441 . 0.989 no O45 . C46 . 1.3774(17) yes C46 . C47 . 1.391(2) yes C46 . C54 . 1.381(2) yes C47 . C48 . 1.381(2) yes C47 . H471 . 0.969 no C48 . C49 . 1.394(2) yes C48 . H481 . 0.962 no C49 . O50 . 1.3818(17) yes C49 . C53 . 1.380(2) yes O50 . C51 . 1.423(2) yes C51 . C52 . 1.501(2) yes C51 . H512 . 0.965 no C51 . H511 . 0.988 no C52 . H522 . 1.010 no C52 . H521 . 0.999 no C53 . C54 . 1.404(2) yes C53 . H531 . 0.955 no C54 . H541 . 0.957 no C55 . C56 . 1.391(2) yes C55 . H551 . 0.969 no C56 . H561 . 0.961 no C57 . C58 . 1.391(2) yes C57 . C65 . 1.517(2) yes C58 . C59 . 1.399(2) yes C58 . H581 . 0.959 no C59 . C60 . 1.388(2) yes C59 . C61 . 1.537(2) yes C60 . H601 . 0.968 no C61 . C62 . 1.537(3) yes C61 . C63 . 1.528(3) yes C61 . C64 . 1.536(3) yes C62 . H622 . 0.954 no C62 . H623 . 0.975 no C62 . H621 . 0.984 no C63 . H631 . 0.972 no C63 . H633 . 0.967 no C63 . H632 . 0.959 no C64 . H641 . 0.972 no C64 . H642 . 0.977 no C64 . H643 . 0.993 no C65 . C66 . 1.504(2) yes C65 . H651 . 0.994 no C65 . H652 . 0.977 no C66 . C67 . 1.500(2) yes C66 . C73 . 1.340(2) yes C67 . O68 . 1.2158(18) yes C67 . C69 . 1.499(2) yes C69 . C70 . 1.504(2) yes C69 . C71 . 1.337(2) yes C70 . H701 . 0.980 no C70 . H702 . 0.992 no C71 . C72 . 1.466(3) yes C71 . H711 . 0.957 no C72 . C73 . 1.470(3) yes C72 . O74 . 1.227(2) yes C73 . H731 . 0.947 no C75 . C76 . 1.5168(9) yes C75 . C77 . 1.5198(9) yes C75 . C78 . 1.5185(9) yes C76 . H761 . 0.973 no C76 . H762 . 0.999 no C76 . H763 . 0.984 no C77 . H772 . 0.975 no C77 . H773 . 0.975 no C77 . H771 . 0.985 no C78 . H781 . 0.978 no C78 . H783 . 1.012 no C78 . H782 . 0.995 no N79 . C80 . 1.139(2) yes C80 . C81 . 1.453(2) yes C81 . H811 . 0.971 no C81 . H812 . 0.957 no C81 . H813 . 0.968 no N82 . C83 . 1.142(3) yes C83 . C84 . 1.454(3) yes C84 . H842 . 0.942 no C84 . H843 . 0.958 no C84 . H841 . 0.935 no N85 . C86 . 1.135(3) yes C86 . C87 . 1.425(3) yes C87 . H872 . 0.976 no C87 . H871 . 0.959 no C87 . H873 . 0.957 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . O1 . C52 . 111.14(11) yes O1 . C2 . C3 . 119.04(13) yes O1 . C2 . C7 . 119.69(13) yes C3 . C2 . C7 . 121.27(13) yes C2 . C3 . C4 . 118.61(14) yes C2 . C3 . C70 . 121.08(13) yes C4 . C3 . C70 . 120.31(14) yes C3 . C4 . C5 . 121.84(14) yes C3 . C4 . H41 . 116.9 no C5 . C4 . H41 . 121.3 no C4 . C5 . C6 . 117.47(14) yes C4 . C5 . C75 . 122.74(14) yes C6 . C5 . C75 . 119.67(14) yes C5 . C6 . C7 . 122.24(15) yes C5 . C6 . H61 . 120.2 no C7 . C6 . H61 . 117.6 no C6 . C7 . C2 . 118.16(14) yes C6 . C7 . C8 . 120.56(14) yes C2 . C7 . C8 . 121.27(13) yes C7 . C8 . C9 . 113.46(12) yes C7 . C8 . H81 . 108.8 no C9 . C8 . H81 . 108.0 no C7 . C8 . H82 . 110.3 no C9 . C8 . H82 . 107.8 no H81 . C8 . H82 . 108.3 no C8 . C9 . C10 . 122.70(15) yes C8 . C9 . C15 . 117.56(13) yes C10 . C9 . C15 . 119.75(14) yes C9 . C10 . C11 . 121.58(15) yes C9 . C10 . H101 . 120.8 no C11 . C10 . H101 . 117.6 no C10 . C11 . O12 . 121.16(15) yes C10 . C11 . C13 . 118.19(13) yes O12 . C11 . C13 . 120.62(14) yes C11 . C13 . C14 . 122.07(14) yes C11 . C13 . H131 . 118.7 no C14 . C13 . H131 . 119.2 no C13 . C14 . C15 . 119.23(14) yes C13 . C14 . C17 . 122.97(14) yes C15 . C14 . C17 . 117.80(13) yes C14 . C15 . C9 . 118.60(13) yes C14 . C15 . O16 . 120.11(14) yes C9 . C15 . O16 . 121.28(14) yes C14 . C17 . C18 . 112.18(13) yes C14 . C17 . H171 . 109.6 no C18 . C17 . H171 . 108.4 no C14 . C17 . H172 . 109.1 no C18 . C17 . H172 . 109.0 no H171 . C17 . H172 . 108.5 no C17 . C18 . C19 . 120.33(13) yes C17 . C18 . C60 . 120.87(14) yes C19 . C18 . C60 . 118.68(14) yes C18 . C19 . O20 . 118.69(13) yes C18 . C19 . C57 . 121.13(13) yes O20 . C19 . C57 . 120.09(13) yes C19 . O20 . C21 . 112.82(11) yes O20 . C21 . C22 . 108.50(12) yes O20 . C21 . H211 . 109.5 no C22 . C21 . H211 . 109.7 no O20 . C21 . H212 . 110.9 no C22 . C21 . H212 . 109.1 no H211 . C21 . H212 . 109.2 no C21 . C22 . O23 . 108.25(12) yes C21 . C22 . H222 . 111.1 no O23 . C22 . H222 . 109.4 no C21 . C22 . H221 . 108.2 no O23 . C22 . H221 . 112.5 no H222 . C22 . H221 . 107.5 no C22 . O23 . C24 . 116.89(11) yes O23 . C24 . C25 . 124.60(14) yes O23 . C24 . C56 . 115.91(13) yes C25 . C24 . C56 . 119.46(14) yes C24 . C25 . C26 . 119.79(14) yes C24 . C25 . H251 . 119.9 no C26 . C25 . H251 . 120.3 no C25 . C26 . C27 . 120.49(14) yes C25 . C26 . H261 . 120.8 no C27 . C26 . H261 . 118.6 no C26 . C27 . O28 . 116.08(13) yes C26 . C27 . C55 . 119.58(14) yes O28 . C27 . C55 . 124.33(15) yes C27 . O28 . C29 . 116.92(12) yes O28 . C29 . C30 . 108.00(14) yes O28 . C29 . H292 . 110.6 no C30 . C29 . H292 . 109.9 no O28 . C29 . H291 . 111.0 no C30 . C29 . H291 . 109.0 no H292 . C29 . H291 . 108.4 no C29 . C30 . N31 . 111.62(14) yes C29 . C30 . H302 . 108.6 no N31 . C30 . H302 . 109.3 no C29 . C30 . H301 . 107.2 no N31 . C30 . H301 . 107.7 no H302 . C30 . H301 . 112.4 no C30 . N31 . C32 . 120.73(14) yes C30 . N31 . H311 . 119.9 no C32 . N31 . H311 . 119.0 no N31 . C32 . O33 . 121.25(16) yes N31 . C32 . C34 . 117.50(14) yes O33 . C32 . C34 . 121.24(15) yes C32 . C34 . C35 . 118.00(14) yes C32 . C34 . C39 . 122.84(13) yes C35 . C34 . C39 . 119.15(15) yes C34 . C35 . C36 . 120.43(15) yes C34 . C35 . H351 . 121.0 no C36 . C35 . H351 . 118.6 no C35 . C36 . C37 . 120.01(15) yes C35 . C36 . H361 . 120.0 no C37 . C36 . H361 . 120.0 no C36 . C37 . C38 . 120.26(16) yes C36 . C37 . H371 . 119.7 no C38 . C37 . H371 . 120.0 no C37 . C38 . C39 . 119.18(15) yes C37 . C38 . C40 . 117.67(15) yes C39 . C38 . C40 . 123.13(14) yes C34 . C39 . C38 . 120.95(14) yes C34 . C39 . H391 . 119.3 no C38 . C39 . H391 . 119.8 no C38 . C40 . O41 . 120.76(15) yes C38 . C40 . N42 . 117.62(15) yes O41 . C40 . N42 . 121.62(15) yes C40 . N42 . C43 . 121.12(15) yes C40 . N42 . H421 . 120.5 no C43 . N42 . H421 . 118.1 no N42 . C43 . C44 . 113.09(15) yes N42 . C43 . H431 . 108.0 no C44 . C43 . H431 . 106.5 no N42 . C43 . H432 . 106.7 no C44 . C43 . H432 . 111.9 no H431 . C43 . H432 . 110.5 no C43 . C44 . O45 . 111.90(14) yes C43 . C44 . H442 . 108.6 no O45 . C44 . H442 . 105.2 no C43 . C44 . H441 . 110.1 no O45 . C44 . H441 . 111.6 no H442 . C44 . H441 . 109.3 no C44 . O45 . C46 . 118.91(13) yes O45 . C46 . C47 . 115.17(14) yes O45 . C46 . C54 . 125.44(14) yes C47 . C46 . C54 . 119.38(14) yes C46 . C47 . C48 . 120.47(15) yes C46 . C47 . H471 . 119.3 no C48 . C47 . H471 . 120.3 no C47 . C48 . C49 . 120.27(15) yes C47 . C48 . H481 . 120.4 no C49 . C48 . H481 . 119.3 no C48 . C49 . O50 . 115.49(14) yes C48 . C49 . C53 . 119.65(14) yes O50 . C49 . C53 . 124.86(15) yes C49 . O50 . C51 . 116.76(13) yes O50 . C51 . C52 . 108.69(14) yes O50 . C51 . H512 . 108.7 no C52 . C51 . H512 . 109.1 no O50 . C51 . H511 . 109.7 no C52 . C51 . H511 . 109.5 no H512 . C51 . H511 . 111.0 no C51 . C52 . O1 . 109.73(13) yes C51 . C52 . H522 . 110.5 no O1 . C52 . H522 . 108.5 no C51 . C52 . H521 . 108.1 no O1 . C52 . H521 . 109.7 no H522 . C52 . H521 . 110.4 no C49 . C53 . C54 . 119.91(15) yes C49 . C53 . H531 . 120.5 no C54 . C53 . H531 . 119.6 no C53 . C54 . C46 . 120.33(15) yes C53 . C54 . H541 . 118.2 no C46 . C54 . H541 . 121.5 no C27 . C55 . C56 . 119.70(15) yes C27 . C55 . H551 . 120.6 no C56 . C55 . H551 . 119.7 no C55 . C56 . C24 . 120.97(14) yes C55 . C56 . H561 . 121.5 no C24 . C56 . H561 . 117.5 no C19 . C57 . C58 . 118.16(14) yes C19 . C57 . C65 . 121.09(13) yes C58 . C57 . C65 . 120.58(14) yes C57 . C58 . C59 . 122.51(14) yes C57 . C58 . H581 . 119.5 no C59 . C58 . H581 . 118.0 no C58 . C59 . C60 . 117.28(14) yes C58 . C59 . C61 . 120.11(15) yes C60 . C59 . C61 . 122.58(15) yes C18 . C60 . C59 . 122.13(15) yes C18 . C60 . H601 . 116.6 no C59 . C60 . H601 . 121.3 no C59 . C61 . C62 . 111.91(15) yes C59 . C61 . C63 . 109.04(16) yes C62 . C61 . C63 . 108.89(19) yes C59 . C61 . C64 . 108.88(16) yes C62 . C61 . C64 . 108.00(19) yes C63 . C61 . C64 . 110.09(19) yes C61 . C62 . H622 . 106.9 no C61 . C62 . H623 . 106.7 no H622 . C62 . H623 . 108.8 no C61 . C62 . H621 . 112.0 no H622 . C62 . H621 . 111.0 no H623 . C62 . H621 . 111.2 no C61 . C63 . H631 . 108.2 no C61 . C63 . H633 . 106.9 no H631 . C63 . H633 . 108.9 no C61 . C63 . H632 . 109.5 no H631 . C63 . H632 . 111.7 no H633 . C63 . H632 . 111.5 no C61 . C64 . H641 . 111.7 no C61 . C64 . H642 . 109.6 no H641 . C64 . H642 . 108.0 no C61 . C64 . H643 . 113.1 no H641 . C64 . H643 . 107.7 no H642 . C64 . H643 . 106.6 no C57 . C65 . C66 . 113.19(12) yes C57 . C65 . H651 . 107.5 no C66 . C65 . H651 . 108.5 no C57 . C65 . H652 . 110.2 no C66 . C65 . H652 . 108.4 no H651 . C65 . H652 . 108.9 no C65 . C66 . C67 . 117.03(13) yes C65 . C66 . C73 . 123.80(15) yes C67 . C66 . C73 . 119.13(15) yes C66 . C67 . O68 . 120.66(14) yes C66 . C67 . C69 . 118.99(13) yes O68 . C67 . C69 . 120.32(14) yes C67 . C69 . C70 . 117.28(13) yes C67 . C69 . C71 . 119.09(15) yes C70 . C69 . C71 . 123.57(15) yes C3 . C70 . C69 . 113.21(13) yes C3 . C70 . H701 . 108.9 no C69 . C70 . H701 . 108.1 no C3 . C70 . H702 . 109.7 no C69 . C70 . H702 . 108.5 no H701 . C70 . H702 . 108.3 no C69 . C71 . C72 . 122.46(16) yes C69 . C71 . H711 . 120.2 no C72 . C71 . H711 . 117.4 no C71 . C72 . C73 . 118.13(14) yes C71 . C72 . O74 . 120.62(18) yes C73 . C72 . O74 . 121.24(17) yes C72 . C73 . C66 . 122.18(15) yes C72 . C73 . H731 . 121.7 no C66 . C73 . H731 . 116.1 no C5 . C75 . C76 . 112.44(13) yes C5 . C75 . C77 . 107.79(12) yes C76 . C75 . C77 . 108.37(8) yes C5 . C75 . C78 . 111.49(12) yes C76 . C75 . C78 . 108.43(8) yes C77 . C75 . C78 . 108.20(8) yes C75 . C76 . H761 . 108.3 no C75 . C76 . H762 . 107.2 no H761 . C76 . H762 . 110.9 no C75 . C76 . H763 . 104.1 no H761 . C76 . H763 . 111.8 no H762 . C76 . H763 . 114.0 no C75 . C77 . H772 . 109.8 no C75 . C77 . H773 . 106.3 no H772 . C77 . H773 . 108.0 no C75 . C77 . H771 . 109.8 no H772 . C77 . H771 . 112.5 no H773 . C77 . H771 . 110.2 no C75 . C78 . H781 . 106.1 no C75 . C78 . H783 . 107.6 no H781 . C78 . H783 . 111.6 no C75 . C78 . H782 . 107.1 no H781 . C78 . H782 . 111.0 no H783 . C78 . H782 . 112.9 no N79 . C80 . C81 . 179.4(2) yes C80 . C81 . H811 . 107.7 no C80 . C81 . H812 . 107.5 no H811 . C81 . H812 . 110.0 no C80 . C81 . H813 . 111.8 no H811 . C81 . H813 . 110.4 no H812 . C81 . H813 . 109.3 no N82 . C83 . C84 . 178.9(2) yes C83 . C84 . H842 . 107.8 no C83 . C84 . H843 . 110.8 no H842 . C84 . H843 . 112.6 no C83 . C84 . H841 . 108.3 no H842 . C84 . H841 . 108.8 no H843 . C84 . H841 . 108.4 no N85 . C86 . C87 . 178.9(2) yes C86 . C87 . H872 . 109.8 no C86 . C87 . H871 . 108.2 no H872 . C87 . H871 . 109.7 no C86 . C87 . H873 . 108.8 no H872 . C87 . H873 . 111.0 no H871 . C87 . H873 . 109.3 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C13 . H131 . O23 . 151 0.96 2.50 3.372(3) yes C26 . H261 . O16 1_465 157 0.95 2.36 3.256(3) yes C35 . H351 . O45 2_477 148 0.96 2.54 3.387(3) yes C39 . H391 . N79 1_455 174 0.96 2.52 3.479(3) yes C44 . H442 . O33 2_477 163 0.97 2.59 3.529(3) yes C55 . H551 . O41 1_545 122 0.97 2.59 3.203(3) yes C84 . H842 . O1 . 152 0.94 2.58 3.443(3) yes C84 . H841 . O20 . 165 0.94 2.59 3.498(3) yes N42 . H421 . N79 1_455 163 0.89 2.25 3.112(3) yes C87 . H871 . O41 1_645 138 0.96 2.35 3.127(3) yes #===END #============================================================================== data_4Cl _database_code_depnum_ccdc_archive 'CCDC 809244' #TrackingRef '- CrystallographicData.cif' #============================================================================== _audit_creation_date 10-10-08 _audit_creation_method CRYSTALS_ver_14.07 _oxford_structure_analysis_title 016CJS10 _chemical_name_systematic . _chemical_melting_point . # start Validation Reply Form _vrf_PLAT220_4Cl ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.79 Ratio RESPONSE: The structure contains both rigid aromatic portions, and tert- butyl groups which possess rotational freedom, and therefore are subject to large vibrations, resulting in the disparity. ; _vrf_PLAT242_4Cl ; PROBLEM: Check Low Ueq as Compared to Neighbors for C149 RESPONSE: This carbon is the pivot of a tert-butyl group, and is thus does not participate in the same vibrations as the peripheral atoms. ; # end Validation Reply Form _refine_special_details ; Structure solution was only successful in the spacegroup P1. After iterative Fourier cycles the full structure of the catenane was established, revealing two crystallographically independent interlocked molecules. Since the crystallisation of non-chiral species in P1 is extremely usual, attempts were made to collapse the structure into P-1. However, despite the presence of an inversion centre appearing likely by visual inspection, this was unsuccessful. Close examination of the two structures reveals that the polyether portion of the pyridinium macrocycle is differently structured and that the proximal isophthalamide group of the calixquinone macrocycle is correspondingly displaced to fit this chain, resulting in a slight rotation of the two macrocycles with respect to each other. Additionally, attempting to model these possibilities using partial occupancies in P-1 did not yield a stable refinement. While we recognise that P1 is still a very unlikely spacegroup for a non-chiral molecule, and that the structure presented is unsatisfactory in terms of parameters:data ratio and Flack parameter precision, in this case P1 appears to be provide the best fit for the data. Twinning was detected using Rotax, and the element scales were refined. Due to the low resolution of the data, bond lengths and angles lacked accuracy. This was accounted for by use of the MOGUL tool in CRYSTALS to add restraints to any unlikely geometric parameters. Additionally, restraints were added to the thermal parameters to ensure a physically reasonable model. Hydrogen atoms were located geometrically, and then refined against the data, after which their locations were constrained using rides. ; _cell_length_a 11.009(7) _cell_length_b 17.213(10) _cell_length_c 25.060(16) _cell_angle_alpha 73.30(2) _cell_angle_beta 82.60(3) _cell_angle_gamma 79.77(3) _cell_volume 4461(5) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C103.50 Cl1 I1 N1 # Dc = 1.06 Fooo = 1780.00 Mu = 4.31 M = 2839.00 # Found Formula = C96 H102 Cl1 N5 O20 # Dc = 1.25 FOOO = 1780.00 Mu = 1.16 M = 3362.70 _chemical_formula_sum 'C96 H102 Cl1 N5 O20' _chemical_formula_moiety 'C64 H64 N2 O12, C32 H38 N3 O8, Cl' _chemical_compound_source . _chemical_formula_weight 1681.35 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 1 _cell_measurement_theta_max 32 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_min 0.015 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_max 0.120 _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1780 _exptl_absorpt_coefficient_mu 0.116 # Sheldrick geometric approximatio 0.99 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku, 1997--2009)' _exptl_absorpt_correction_T_min 0.50 _exptl_absorpt_correction_T_max 1.00 _diffrn_measurement_device_type Unknown _diffrn_measurement_device Serial _diffrn_radiation_monochromator 'Si(1 1 1) double-crystal monochromator' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68890 _diffrn_measurement_method \w-scans # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'CrystalClear (Rigaku, 1997--2009)' _computing_cell_refinement 'CrystalClear (Rigaku, 1997--2009)' _computing_data_reduction 'CrystalClear (Rigaku, 1997--2009)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_ambient_temperature 150 _diffrn_reflns_number 56767 _reflns_number_total 40992 _diffrn_reflns_av_R_equivalents 0.111 # Number of reflections without Friedels Law is 40992 # Number of reflections with Friedels Law is 27726 # Theoretical number of reflections is about 10696 _diffrn_reflns_theta_min 1.249 _diffrn_reflns_theta_max 32.870 _diffrn_measured_fraction_theta_max 0.833 _diffrn_reflns_theta_full 25.310 _diffrn_measured_fraction_theta_full 0.967 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 35 _reflns_limit_h_min -16 _reflns_limit_h_max 15 _reflns_limit_k_min -25 _reflns_limit_k_max 20 _reflns_limit_l_min -37 _reflns_limit_l_max 35 _oxford_diffrn_Wilson_B_factor 4.11 _oxford_diffrn_Wilson_scale 16.42 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.71 _refine_diff_density_max 0.72 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 16351 _refine_ls_number_restraints 2843 _refine_ls_number_parameters 2199 _oxford_refine_ls_R_factor_ref 0.1273 _refine_ls_wR_factor_ref 0.3295 _refine_ls_goodness_of_fit_ref 1.0058 _refine_ls_shift/su_max 0.0015008 _refine_ls_shift/su_mean 0.0000925 # The values computed from all data _oxford_reflns_number_all 16351 _refine_ls_R_factor_all 0.1273 _refine_ls_wR_factor_all 0.3295 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 14671 _refine_ls_R_factor_gt 0.1200 _refine_ls_wR_factor_gt 0.3229 _refine_ls_abs_structure_Flack 0.47(17) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.18P)^2^ +18.40P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Cl1 Cl 1.2272(3) 0.8803(2) 0.40732(14) 0.0530 1.0000 Uani . . . . . . . C2 C 1.0390(14) 1.3102(8) 0.2022(6) 0.0664 1.0000 Uani D U . . . . . N3 N 1.0716(9) 1.2266(5) 0.2400(3) 0.0458 1.0000 Uani D U . . . . . C4 C 1.1305(11) 1.1660(6) 0.2179(4) 0.0525 1.0000 Uani D U . . . . . C5 C 1.1603(12) 1.0871(6) 0.2510(4) 0.0523 1.0000 Uani D U . . . . . C6 C 1.1372(11) 1.0726(6) 0.3081(4) 0.0455 1.0000 Uani D U . . . . . C7 C 1.0802(10) 1.1357(6) 0.3316(4) 0.0435 1.0000 Uani D U . . . . . C8 C 1.0456(10) 1.2127(6) 0.2957(4) 0.0471 1.0000 Uani D U . . . . . C9 C 1.0512(10) 1.1258(6) 0.3936(4) 0.0448 1.0000 Uani D U . . . . . O10 O 0.9895(9) 1.1825(5) 0.4094(4) 0.0572 1.0000 Uani D U . . . . . N11 N 1.0980(9) 1.0552(6) 0.4269(4) 0.0485 1.0000 Uani D U . . . . . C12 C 1.0853(11) 1.0366(8) 0.4869(5) 0.0526 1.0000 Uani D U . . . . . C13 C 0.9774(12) 0.9938(9) 0.5094(5) 0.0569 1.0000 Uani D U . . . . . O14 O 0.9777(8) 0.9677(6) 0.5684(4) 0.0617 1.0000 Uani D U . . . . . C15 C 0.9101(10) 0.9061(6) 0.5982(4) 0.0490 1.0000 Uani D U . . . . . C16 C 0.8175(10) 0.8828(7) 0.5766(4) 0.0528 1.0000 Uani D U . . . . . C17 C 0.7577(10) 0.8192(7) 0.6092(4) 0.0517 1.0000 Uani D U . . . . . C18 C 0.7931(10) 0.7771(7) 0.6626(4) 0.0510 1.0000 Uani D U . . . . . C19 C 0.8903(11) 0.7982(8) 0.6820(4) 0.0533 1.0000 Uani D U . . . . . C20 C 0.9449(11) 0.8642(8) 0.6514(4) 0.0540 1.0000 Uani D U . . . . . O21 O 0.7389(9) 0.7130(6) 0.6968(4) 0.0650 1.0000 Uani D U . . . . . C22 C 0.6408(13) 0.6869(9) 0.6762(7) 0.0743 1.0000 Uani D U . . . . . C23 C 0.6188(15) 0.6021(9) 0.7137(7) 0.0776 1.0000 Uani D U . . . . . O24 O 0.7149(9) 0.5433(6) 0.7034(5) 0.0742 1.0000 Uani D U . . . . . C25 C 0.6889(13) 0.4606(8) 0.7210(6) 0.0608 1.0000 Uani D U . . . . . C26 C 0.7929(13) 0.4072(9) 0.6987(6) 0.0656 1.0000 Uani D U . . . . . C27 C 0.8889(13) 0.4345(10) 0.6695(6) 0.0661 1.0000 Uani D U . . . . . C28 C 0.9956(15) 0.3829(10) 0.6458(7) 0.0829 1.0000 Uani D U . . . . . O29 O 1.0671(9) 0.4266(8) 0.5986(5) 0.0850 1.0000 Uani D U . . . . . C30 C 0.9991(12) 0.4684(10) 0.5508(6) 0.0713 1.0000 Uani D U . . . . . C31 C 1.0828(13) 0.5130(9) 0.5069(6) 0.0675 1.0000 Uani D U . . . . . O32 O 1.0234(9) 0.5390(7) 0.4554(4) 0.0759 1.0000 Uani D U . . . . . C33 C 1.0773(10) 0.5946(7) 0.4112(5) 0.0548 1.0000 Uani D U . . . . . C34 C 1.1923(11) 0.6151(8) 0.4107(5) 0.0667 1.0000 Uani D U . . . . . C35 C 1.2367(10) 0.6718(7) 0.3649(5) 0.0556 1.0000 Uani D U . . . . . C36 C 1.1654(11) 0.7129(7) 0.3219(5) 0.0599 1.0000 Uani D U . . . . . C37 C 1.0549(12) 0.6900(10) 0.3211(6) 0.0756 1.0000 Uani D U . . . . . C38 C 1.0096(12) 0.6314(10) 0.3662(6) 0.0808 1.0000 Uani D U . . . . . O39 O 1.1960(9) 0.7760(6) 0.2759(4) 0.0660 1.0000 Uani D U . . . . . C40 C 1.3158(12) 0.8015(8) 0.2708(6) 0.0585 1.0000 Uani D U . . . . . C41 C 1.3170(13) 0.8825(7) 0.2293(6) 0.0587 1.0000 Uani D U . . . . . N42 N 1.2564(9) 0.9480(6) 0.2535(4) 0.0521 1.0000 Uani D U . . . . . C43 C 1.2283(12) 1.0245(7) 0.2219(4) 0.0553 1.0000 Uani D U . . . . . O44 O 1.2460(12) 1.0438(7) 0.1705(4) 0.0938 1.0000 Uani D U . . . . . C101 C 1.1967(11) 0.7760(7) 0.5585(4) 0.0585 1.0000 Uani D U . . . . . C102 C 1.1086(10) 0.7223(7) 0.5786(4) 0.0584 1.0000 Uani D U . . . . . C103 C 1.1069(11) 0.6745(8) 0.6338(5) 0.0669 1.0000 Uani D U . . . . . C104 C 1.1961(14) 0.6764(8) 0.6666(5) 0.0712 1.0000 Uani D U . . . . . C105 C 1.2850(12) 0.7284(9) 0.6466(5) 0.0725 1.0000 Uani D U . . . . . C106 C 1.2845(9) 0.7802(7) 0.5923(4) 0.0512 1.0000 Uani D U . . . . . C107 C 1.3834(10) 0.8341(7) 0.5718(4) 0.0532 1.0000 Uani D U . . . . . O108 O 1.4514(9) 0.8412(6) 0.6042(4) 0.0627 1.0000 Uani D U . . . . . N109 N 1.3960(9) 0.8741(6) 0.5179(4) 0.0515 1.0000 Uani D U . . . . . C110 C 1.5046(11) 0.9164(8) 0.4954(5) 0.0595 1.0000 Uani D U . . . . . C111 C 1.4944(13) 0.9616(8) 0.4336(5) 0.0600 1.0000 Uani D U . . . . . O112 O 1.4022(8) 1.0314(5) 0.4284(3) 0.0581 1.0000 Uani D U . . . . . C113 C 1.3983(11) 1.0862(7) 0.3761(4) 0.0497 1.0000 Uani D U . . . . . C114 C 1.4510(11) 1.0670(7) 0.3265(4) 0.0532 1.0000 Uani D U . . . . . C115 C 1.4421(12) 1.1256(7) 0.2763(4) 0.0566 1.0000 Uani D U . . . . . C116 C 1.3892(13) 1.2038(7) 0.2737(4) 0.0613 1.0000 Uani D U . . . . . C117 C 1.3297(12) 1.2224(7) 0.3218(4) 0.0579 1.0000 Uani D U . . . . . C118 C 1.3378(13) 1.1647(7) 0.3727(4) 0.0576 1.0000 Uani D U . . . . . O119 O 1.3890(9) 1.2606(6) 0.2215(3) 0.0616 1.0000 Uani D U . . . . . C120 C 1.3616(15) 1.3449(9) 0.2203(5) 0.0665 1.0000 Uani D U . . . . . C121 C 1.3827(12) 1.3954(10) 0.1609(5) 0.0611 1.0000 Uani D U . . . . . O122 O 1.2877(8) 1.3844(5) 0.1303(3) 0.0506 1.0000 Uani D U . . . . . C123 C 1.3088(9) 1.4132(6) 0.0727(4) 0.0441 1.0000 Uani D U . . . . . C124 C 1.2546(11) 1.4928(6) 0.0453(4) 0.0522 1.0000 Uani D U . . . . . C125 C 1.2796(11) 1.5208(7) -0.0129(4) 0.0523 1.0000 Uani D U . . . . . C126 C 1.3561(11) 1.4717(6) -0.0433(4) 0.0554 1.0000 Uani D U . . . . . C127 C 1.4028(11) 1.3918(7) -0.0143(4) 0.0553 1.0000 Uani D U . . . . . C128 C 1.3792(11) 1.3617(6) 0.0434(4) 0.0516 1.0000 Uani D U . . . . . C129 C 1.3940(15) 1.5047(8) -0.1061(5) 0.0873 1.0000 Uani D U . . . . . C130 C 1.5351(18) 1.4996(14) -0.1151(9) 0.1478 1.0000 Uani D U . . . . . C131 C 1.357(3) 1.4539(13) -0.1378(8) 0.1722 1.0000 Uani D U . . . . . C132 C 1.3335(18) 1.5929(10) -0.1306(7) 0.0948 1.0000 Uani D U . . . . . C133 C 1.4282(10) 1.2743(7) 0.0725(5) 0.0528 1.0000 Uani D U . . . . . C134 C 1.3750(9) 1.2115(7) 0.0552(5) 0.0512 1.0000 Uani D U . . . . . C135 C 1.2385(8) 1.2129(7) 0.0663(5) 0.0459 1.0000 Uani D U . . . . . C136 C 1.1793(9) 1.1534(7) 0.0488(5) 0.0490 1.0000 Uani D U . . . . . C137 C 1.2501(11) 1.0976(7) 0.0277(6) 0.0628 1.0000 Uani D U . . . . . C138 C 1.3854(10) 1.0965(8) 0.0161(6) 0.0676 1.0000 Uani D U . . . . . C139 C 1.4436(10) 1.1541(8) 0.0320(5) 0.0604 1.0000 Uani D U . . . . . O140 O 1.4490(11) 1.0436(7) -0.0043(6) 0.1052 1.0000 Uani D U . . . . . O141 O 1.1763(7) 1.2603(5) 0.0910(3) 0.0514 1.0000 Uani D U . . . . . C142 C 1.0387(11) 1.1594(7) 0.0604(5) 0.0577 1.0000 Uani D U . . . . . C143 C 0.9729(11) 1.2398(7) 0.0267(4) 0.0546 1.0000 Uani D U . . . . . C144 C 0.9861(12) 1.2603(7) -0.0316(4) 0.0594 1.0000 Uani D U . . . . . C145 C 0.9327(11) 1.3347(7) -0.0651(4) 0.0583 1.0000 Uani D U . . . . . C146 C 0.8673(11) 1.3909(7) -0.0377(4) 0.0585 1.0000 Uani D U . . . . . C147 C 0.8485(10) 1.3737(7) 0.0212(4) 0.0539 1.0000 Uani D U . . . . . C148 C 0.8991(10) 1.2962(6) 0.0522(4) 0.0544 1.0000 Uani D U . . . . . C149 C 0.9435(13) 1.3519(8) -0.1292(5) 0.0728 1.0000 Uani D U . . . . . C150 C 1.0739(18) 1.342(2) -0.1508(8) 0.1944 1.0000 Uani D U . . . . . C151 C 0.867(3) 1.3005(15) -0.1462(10) 0.1827 1.0000 Uani D U . . . . . C152 C 0.8870(19) 1.4400(10) -0.1588(7) 0.0906 1.0000 Uani D U . . . . . O153 O 1.0005(8) 1.4316(6) 0.0975(4) 0.0599 1.0000 Uani D U . . . . . C154 C 0.7814(11) 1.4394(7) 0.0481(5) 0.0578 1.0000 Uani D U . . . . . C155 C 0.8474(10) 1.5112(6) 0.0376(5) 0.0556 1.0000 Uani D U . . . . . C156 C 0.9658(9) 1.4977(6) 0.0641(5) 0.0518 1.0000 Uani D U . . . . . C157 C 1.0371(10) 1.5661(6) 0.0526(5) 0.0550 1.0000 Uani D U . . . . . C158 C 0.9893(12) 1.6408(7) 0.0213(5) 0.0657 1.0000 Uani D U . . . . . C159 C 0.8722(11) 1.6554(7) -0.0021(6) 0.0728 1.0000 Uani D U . . . . . C160 C 0.8040(11) 1.5877(8) 0.0076(6) 0.0688 1.0000 Uani D U . . . . . O161 O 0.8303(13) 1.7237(7) -0.0285(5) 0.1063 1.0000 Uani D U . . . . . C162 C 1.1650(11) 1.5461(8) 0.0757(5) 0.0599 1.0000 Uani D U . . . . . O163 O 0.8792(7) 1.2743(6) 0.1103(3) 0.0578 1.0000 Uani D U . . . . . C164 C 0.7593(12) 1.2468(11) 0.1277(6) 0.0789 1.0000 Uani D U . . . . . C165 C 0.7581(12) 1.2078(8) 0.1900(6) 0.0591 1.0000 Uani D U . . . . . O166 O 0.8483(9) 1.1327(6) 0.1973(4) 0.0705 1.0000 Uani D U . . . . . C167 C 0.8554(11) 1.0788(7) 0.2500(4) 0.0571 1.0000 Uani D U . . . . . C168 C 0.9229(11) 1.0029(7) 0.2516(5) 0.0592 1.0000 Uani D U . . . . . C169 C 0.9339(11) 0.9425(7) 0.3011(5) 0.0616 1.0000 Uani D U . . . . . C170 C 0.8802(11) 0.9601(7) 0.3508(4) 0.0584 1.0000 Uani D U . . . . . C171 C 0.8123(12) 1.0379(7) 0.3494(5) 0.0579 1.0000 Uani D U . . . . . C172 C 0.8016(11) 1.0961(7) 0.2993(5) 0.0564 1.0000 Uani D U . . . . . O173 O 0.8853(9) 0.9027(6) 0.4022(4) 0.0681 1.0000 Uani D U . . . . . C174 C 0.9269(13) 0.8183(8) 0.4011(6) 0.0629 1.0000 Uani D U . . . . . C175 C 0.9078(11) 0.7634(8) 0.4581(5) 0.0543 1.0000 Uani D U . . . . . N176 N 1.0029(9) 0.7649(7) 0.4937(4) 0.0575 1.0000 Uani D U . . . . . C177 C 1.0075(10) 0.7172(6) 0.5456(4) 0.0494 1.0000 Uani D U . . . . . O178 O 0.9345(9) 0.6675(5) 0.5645(4) 0.0665 1.0000 Uani D U . . . . . Cl201 Cl 0.4209(3) 0.4007(2) 0.47745(14) 0.0502 1.0000 Uani . . . . . . . C202 C 0.6466(13) -0.0215(8) 0.6791(5) 0.0631 1.0000 Uani D U . . . . . N203 N 0.6055(8) 0.0608(5) 0.6415(3) 0.0436 1.0000 Uani D U . . . . . C204 C 0.5493(10) 0.1205(6) 0.6641(4) 0.0465 1.0000 Uani D U . . . . . C205 C 0.5053(10) 0.1963(6) 0.6300(4) 0.0458 1.0000 Uani D U . . . . . C206 C 0.5231(11) 0.2090(6) 0.5721(4) 0.0445 1.0000 Uani D U . . . . . C207 C 0.5801(10) 0.1466(6) 0.5501(3) 0.0435 1.0000 Uani D U . . . . . C208 C 0.6212(10) 0.0730(6) 0.5859(4) 0.0453 1.0000 Uani D U . . . . . C209 C 0.6074(10) 0.1530(6) 0.4874(4) 0.0439 1.0000 Uani D U . . . . . O210 O 0.6602(8) 0.0926(5) 0.4731(3) 0.0550 1.0000 Uani D U . . . . . N211 N 0.5650(10) 0.2230(7) 0.4529(4) 0.0550 1.0000 Uani D U . . . . . C212 C 0.5792(11) 0.2409(8) 0.3919(4) 0.0476 1.0000 Uani D U . . . . . C213 C 0.6807(12) 0.2898(9) 0.3662(5) 0.0587 1.0000 Uani D U . . . . . O214 O 0.6794(10) 0.3096(7) 0.3074(4) 0.0731 1.0000 Uani D U . . . . . C215 C 0.7274(12) 0.3800(8) 0.2752(5) 0.0614 1.0000 Uani D U . . . . . C216 C 0.8191(11) 0.4101(7) 0.2928(5) 0.0556 1.0000 Uani D U . . . . . C217 C 0.8688(12) 0.4770(9) 0.2582(5) 0.0759 1.0000 Uani D U . . . . . C218 C 0.8237(12) 0.5161(7) 0.2061(5) 0.0719 1.0000 Uani D U . . . . . C219 C 0.7388(14) 0.4821(8) 0.1872(5) 0.0761 1.0000 Uani D U . . . . . C220 C 0.6859(12) 0.4177(9) 0.2229(5) 0.0732 1.0000 Uani D U . . . . . O221 O 0.8673(13) 0.5836(7) 0.1684(5) 0.1022 1.0000 Uani D U . . . . . C222 C 0.943(2) 0.6303(14) 0.1883(11) 0.1413 1.0000 Uani D U . . . . . C223 C 0.946(2) 0.7120(12) 0.1478(11) 0.1343 1.0000 Uani D U . . . . . O224 O 0.8747(17) 0.7696(10) 0.1691(8) 0.1376 1.0000 Uani D U . . . . . C225 C 0.751(2) 0.7585(17) 0.1717(13) 0.1487 1.0000 Uani D U . . . . . C226 C 0.682(2) 0.8075(15) 0.2107(11) 0.1319 1.0000 Uani D U . . . . . C227 C 0.704(2) 0.8754(15) 0.2168(9) 0.1204 1.0000 Uani D U . . . . . C228 C 0.6213(16) 0.9274(11) 0.2484(7) 0.0910 1.0000 Uani D U . . . . . O229 O 0.5586(11) 0.8746(8) 0.2936(4) 0.0905 1.0000 Uani D U . . . . . C230 C 0.6357(14) 0.8337(9) 0.3369(6) 0.0665 1.0000 Uani D U . . . . . C231 C 0.5578(14) 0.7769(11) 0.3821(6) 0.0706 1.0000 Uani D U . . . . . O232 O 0.6209(8) 0.7476(6) 0.4303(4) 0.0665 1.0000 Uani D U . . . . . C233 C 0.5713(10) 0.6907(8) 0.4750(5) 0.0552 1.0000 Uani D U . . . . . C234 C 0.4505(10) 0.6753(7) 0.4795(5) 0.0514 1.0000 Uani D U . . . . . C235 C 0.4075(10) 0.6155(8) 0.5249(5) 0.0562 1.0000 Uani D U . . . . . C236 C 0.4891(10) 0.5694(6) 0.5653(4) 0.0472 1.0000 Uani D U . . . . . C237 C 0.6068(10) 0.5893(6) 0.5620(5) 0.0479 1.0000 Uani D U . . . . . C238 C 0.6490(10) 0.6478(8) 0.5168(5) 0.0524 1.0000 Uani D U . . . . . O239 O 0.4545(8) 0.5055(6) 0.6097(4) 0.0560 1.0000 Uani D U . . . . . C240 C 0.3363(12) 0.4834(8) 0.6137(6) 0.0585 1.0000 Uani D U . . . . . C241 C 0.3366(13) 0.4005(8) 0.6538(6) 0.0596 1.0000 Uani D U . . . . . N242 N 0.4031(10) 0.3357(6) 0.6286(4) 0.0513 1.0000 Uani D U . . . . . C243 C 0.4442(11) 0.2599(6) 0.6593(4) 0.0487 1.0000 Uani D U . . . . . O244 O 0.4331(10) 0.2411(6) 0.7111(4) 0.0685 1.0000 Uani D U . . . . . C301 C 0.3855(11) 0.4959(7) 0.3283(4) 0.0530 1.0000 Uani D U . . . . . C302 C 0.2833(11) 0.4823(7) 0.3068(4) 0.0598 1.0000 Uani D U . . . . . C303 C 0.2532(13) 0.5274(10) 0.2532(5) 0.0816 1.0000 Uani D U . . . . . C304 C 0.3276(15) 0.5834(9) 0.2202(5) 0.0803 1.0000 Uani D U . . . . . C305 C 0.4308(15) 0.5954(9) 0.2418(5) 0.0821 1.0000 Uani D U . . . . . C306 C 0.4610(11) 0.5513(7) 0.2960(5) 0.0607 1.0000 Uani D U . . . . . C307 C 0.5672(12) 0.5706(8) 0.3181(5) 0.0654 1.0000 Uani D U . . . . . O308 O 0.6267(10) 0.6268(6) 0.2898(4) 0.0795 1.0000 Uani D U . . . . . N309 N 0.5941(10) 0.5269(6) 0.3690(5) 0.0616 1.0000 Uani D U . . . . . C310 C 0.7054(11) 0.5390(8) 0.3916(6) 0.0569 1.0000 Uani D U . . . . . C311 C 0.7099(13) 0.4908(8) 0.4519(6) 0.0582 1.0000 Uani D U . . . . . O312 O 0.7492(8) 0.4070(5) 0.4508(4) 0.0596 1.0000 Uani D U . . . . . C313 C 0.7625(11) 0.3502(7) 0.5019(4) 0.0549 1.0000 Uani D U . . . . . C314 C 0.7145(11) 0.3636(7) 0.5523(5) 0.0522 1.0000 Uani D U . . . . . C315 C 0.7434(12) 0.3057(7) 0.6017(5) 0.0604 1.0000 Uani D U . . . . . C316 C 0.8074(10) 0.2290(7) 0.6007(4) 0.0515 1.0000 Uani D U . . . . . C317 C 0.8479(11) 0.2131(7) 0.5498(5) 0.0536 1.0000 Uani D U . . . . . C318 C 0.8294(11) 0.2731(7) 0.5004(4) 0.0548 1.0000 Uani D U . . . . . O319 O 0.8249(8) 0.1728(6) 0.6517(4) 0.0676 1.0000 Uani D U . . . . . C320 C 0.9207(13) 0.1026(9) 0.6540(6) 0.0705 1.0000 Uani D U . . . . . C321 C 0.9516(11) 0.0721(9) 0.7145(6) 0.0604 1.0000 Uani D U . . . . . O322 O 0.8457(7) 0.0377(6) 0.7469(4) 0.0585 1.0000 Uani D U . . . . . C323 C 0.8505(10) 0.0206(7) 0.8042(4) 0.0574 1.0000 Uani D U . . . . . C324 C 0.9148(11) -0.0538(6) 0.8333(4) 0.0571 1.0000 Uani D U . . . . . C325 C 0.9226(11) -0.0673(7) 0.8906(5) 0.0616 1.0000 Uani D U . . . . . C326 C 0.8642(12) -0.0115(7) 0.9199(5) 0.0671 1.0000 Uani D U . . . . . C327 C 0.7960(13) 0.0596(8) 0.8895(5) 0.0672 1.0000 Uani D U . . . . . C328 C 0.7883(12) 0.0764(7) 0.8321(5) 0.0635 1.0000 Uani D U . . . . . C329 C 0.8789(15) -0.0276(9) 0.9825(6) 0.0932 1.0000 Uani D U . . . . . C330 C 1.009(2) -0.0332(17) 0.9919(11) 0.1599 1.0000 Uani D U . . . . . C331 C 0.8090(19) 0.0414(13) 1.0060(8) 0.1085 1.0000 Uani D U . . . . . C332 C 0.825(3) -0.1016(16) 1.0159(9) 0.1969 1.0000 Uani D U . . . . . C333 C 0.7026(11) 0.1510(7) 0.8033(5) 0.0644 1.0000 Uani D U . . . . . C334 C 0.5708(10) 0.1503(7) 0.8297(5) 0.0610 1.0000 Uani D U . . . . . C335 C 0.5039(8) 0.0879(6) 0.8220(5) 0.0489 1.0000 Uani D U . . . . . C336 C 0.3780(10) 0.0794(7) 0.8497(5) 0.0592 1.0000 Uani D U . . . . . C337 C 0.3229(11) 0.1333(8) 0.8785(6) 0.0729 1.0000 Uani D U . . . . . C338 C 0.3857(11) 0.1970(7) 0.8859(6) 0.0729 1.0000 Uani D U . . . . . C339 C 0.5131(11) 0.2024(8) 0.8591(6) 0.0680 1.0000 Uani D U . . . . . O340 O 0.3355(11) 0.2442(7) 0.9126(4) 0.0914 1.0000 Uani D U . . . . . O341 O 0.5513(8) 0.0434(5) 0.7932(4) 0.0544 1.0000 Uani D U . . . . . C342 C 0.3151(11) 0.0120(7) 0.8410(5) 0.0593 1.0000 Uani D U . . . . . C343 C 0.3761(10) -0.0734(6) 0.8682(4) 0.0480 1.0000 Uani D U . . . . . C344 C 0.3754(11) -0.1014(7) 0.9268(4) 0.0517 1.0000 Uani D U . . . . . C345 C 0.4328(11) -0.1791(6) 0.9534(4) 0.0500 1.0000 Uani D U . . . . . C346 C 0.5010(11) -0.2265(7) 0.9196(4) 0.0513 1.0000 Uani D U . . . . . C347 C 0.5057(9) -0.2009(6) 0.8610(4) 0.0425 1.0000 Uani D U . . . . . C348 C 0.4389(10) -0.1240(6) 0.8365(3) 0.0464 1.0000 Uani D U . . . . . C349 C 0.4243(11) -0.2138(9) 1.0172(5) 0.0739 1.0000 Uani D U . . . . . C350 C 0.535(3) -0.194(2) 1.0394(11) 0.2280 1.0000 Uani D U . . . . . C351 C 0.312(2) -0.1803(19) 1.0428(8) 0.2421 1.0000 Uani D U . . . . . C352 C 0.449(3) -0.3064(12) 1.0355(7) 0.1697 1.0000 Uani D U . . . . . O353 O 0.7263(7) -0.1248(5) 0.7919(4) 0.0563 1.0000 Uani D U . . . . . C354 C 0.5857(10) -0.2528(8) 0.8263(5) 0.0596 1.0000 Uani D U . . . . . C355 C 0.7200(9) -0.2640(6) 0.8362(5) 0.0515 1.0000 Uani D U . . . . . C356 C 0.7827(8) -0.1897(6) 0.8159(5) 0.0513 1.0000 Uani D U . . . . . C357 C 0.9146(9) -0.1958(6) 0.8259(6) 0.0592 1.0000 Uani D U . . . . . C358 C 0.9767(10) -0.2689(8) 0.8499(6) 0.0660 1.0000 Uani D U . . . . . C359 C 0.9201(10) -0.3440(7) 0.8672(6) 0.0643 1.0000 Uani D U . . . . . C360 C 0.7878(11) -0.3378(7) 0.8586(6) 0.0655 1.0000 Uani D U . . . . . O361 O 0.9794(10) -0.4088(7) 0.8910(5) 0.0918 1.0000 Uani D U . . . . . C362 C 0.9730(11) -0.1195(7) 0.8052(6) 0.0674 1.0000 Uani D U . . . . . O363 O 0.4369(7) -0.0984(5) 0.7787(3) 0.0456 1.0000 Uani D U . . . . . C364 C 0.3298(12) -0.1170(9) 0.7609(5) 0.0552 1.0000 Uani D U . . . . . C365 C 0.3258(14) -0.0696(8) 0.7000(5) 0.0590 1.0000 Uani D U . . . . . O366 O 0.2935(8) 0.0145(5) 0.6970(3) 0.0574 1.0000 Uani D U . . . . . C367 C 0.2773(10) 0.0692(7) 0.6443(4) 0.0484 1.0000 Uani D U . . . . . C368 C 0.2305(10) 0.1495(7) 0.6433(4) 0.0495 1.0000 Uani D U . . . . . C369 C 0.2061(11) 0.2061(7) 0.5923(4) 0.0500 1.0000 Uani D U . . . . . C370 C 0.2400(11) 0.1841(7) 0.5423(4) 0.0501 1.0000 Uani D U . . . . . C371 C 0.2939(11) 0.1050(7) 0.5439(4) 0.0525 1.0000 Uani D U . . . . . C372 C 0.3136(11) 0.0483(7) 0.5944(4) 0.0517 1.0000 Uani D U . . . . . O373 O 0.2249(8) 0.2365(5) 0.4901(3) 0.0561 1.0000 Uani D U . . . . . C374 C 0.1407(13) 0.3115(7) 0.4867(5) 0.0561 1.0000 Uani D U . . . . . C375 C 0.1100(12) 0.3469(9) 0.4281(6) 0.0607 1.0000 Uani D U . . . . . N376 N 0.2026(10) 0.3939(7) 0.3934(4) 0.0591 1.0000 Uani D U . . . . . C377 C 0.1923(12) 0.4270(8) 0.3391(5) 0.0675 1.0000 Uani D U . . . . . O378 O 0.1128(11) 0.4109(8) 0.3147(5) 0.0922 1.0000 Uani D U . . . . . H21 H 0.9997 1.3457 0.2242 0.0749 1.0000 Uiso R . . . . . . H22 H 1.1120 1.3298 0.1825 0.0749 1.0000 Uiso R . . . . . . H23 H 0.9842 1.3087 0.1763 0.0749 1.0000 Uiso R . . . . . . H41 H 1.1499 1.1772 0.1786 0.0634 1.0000 Uiso R . . . . . . H61 H 1.1581 1.0189 0.3317 0.0562 1.0000 Uiso R . . . . . . H81 H 1.0021 1.2556 0.3107 0.0632 1.0000 Uiso R . . . . . . H121 H 1.0744 1.0867 0.4969 0.0644 1.0000 Uiso R . . . . . . H122 H 1.1573 1.0024 0.5020 0.0644 1.0000 Uiso R . . . . . . H131 H 0.9038 1.0309 0.4995 0.0744 1.0000 Uiso R . . . . . . H132 H 0.9817 0.9485 0.4944 0.0744 1.0000 Uiso R . . . . . . H161 H 0.7942 0.9110 0.5401 0.0641 1.0000 Uiso R . . . . . . H171 H 0.6937 0.8025 0.5949 0.0663 1.0000 Uiso R . . . . . . H191 H 0.9195 0.7665 0.7170 0.0665 1.0000 Uiso R . . . . . . H201 H 1.0071 0.8815 0.6665 0.0675 1.0000 Uiso R . . . . . . H221 H 0.5673 0.7256 0.6747 0.0910 1.0000 Uiso R . . . . . . H222 H 0.6677 0.6811 0.6398 0.0910 1.0000 Uiso R . . . . . . H231 H 0.6137 0.6040 0.7515 0.0974 1.0000 Uiso R . . . . . . H232 H 0.5434 0.5890 0.7064 0.0974 1.0000 Uiso R . . . . . . H251 H 0.6791 0.4421 0.7607 0.0772 1.0000 Uiso R . . . . . . H252 H 0.6148 0.4587 0.7061 0.0772 1.0000 Uiso R . . . . . . H261 H 0.7911 0.3501 0.7062 0.0724 1.0000 Uiso R . . . . . . H271 H 0.8919 0.4915 0.6618 0.0837 1.0000 Uiso R . . . . . . H281 H 1.0492 0.3571 0.6747 0.1094 1.0000 Uiso R . . . . . . H282 H 0.9618 0.3424 0.6359 0.1094 1.0000 Uiso R . . . . . . H301 H 0.9304 0.5044 0.5615 0.0996 1.0000 Uiso R . . . . . . H302 H 0.9703 0.4301 0.5366 0.0996 1.0000 Uiso R . . . . . . H311 H 1.0940 0.5604 0.5168 0.0901 1.0000 Uiso R . . . . . . H312 H 1.1608 0.4799 0.5036 0.0901 1.0000 Uiso R . . . . . . H341 H 1.2429 0.5870 0.4404 0.0785 1.0000 Uiso R . . . . . . H351 H 1.3169 0.6854 0.3641 0.0677 1.0000 Uiso R . . . . . . H371 H 1.0082 0.7130 0.2894 0.0805 1.0000 Uiso R . . . . . . H381 H 0.9281 0.6195 0.3675 0.0951 1.0000 Uiso R . . . . . . H401 H 1.3308 0.8074 0.3058 0.0727 1.0000 Uiso R . . . . . . H402 H 1.3785 0.7618 0.2603 0.0727 1.0000 Uiso R . . . . . . H411 H 1.3998 0.8908 0.2159 0.0768 1.0000 Uiso R . . . . . . H412 H 1.2727 0.8830 0.1990 0.0768 1.0000 Uiso R . . . . . . H1011 H 1.1983 0.8082 0.5207 0.0696 1.0000 Uiso R . . . . . . H1031 H 1.0449 0.6402 0.6486 0.0869 1.0000 Uiso R . . . . . . H1041 H 1.2000 0.6397 0.7030 0.0866 1.0000 Uiso R . . . . . . H1051 H 1.3417 0.7323 0.6710 0.0874 1.0000 Uiso R . . . . . . H1101 H 1.5065 0.9557 0.5152 0.0741 1.0000 Uiso R . . . . . . H1102 H 1.5785 0.8780 0.4998 0.0741 1.0000 Uiso R . . . . . . H1111 H 1.5717 0.9768 0.4162 0.0700 1.0000 Uiso R . . . . . . H1112 H 1.4691 0.9256 0.4161 0.0700 1.0000 Uiso R . . . . . . H1141 H 1.4938 1.0135 0.3279 0.0605 1.0000 Uiso R . . . . . . H1151 H 1.4728 1.1113 0.2426 0.0661 1.0000 Uiso R . . . . . . H1171 H 1.2859 1.2758 0.3198 0.0697 1.0000 Uiso R . . . . . . H1181 H 1.2994 1.1781 0.4058 0.0651 1.0000 Uiso R . . . . . . H1201 H 1.4122 1.3572 0.2438 0.0830 1.0000 Uiso R . . . . . . H1202 H 1.2769 1.3572 0.2325 0.0830 1.0000 Uiso R . . . . . . H1211 H 1.3810 1.4517 0.1583 0.0686 1.0000 Uiso R . . . . . . H1212 H 1.4612 1.3741 0.1461 0.0686 1.0000 Uiso R . . . . . . H1251 H 1.2412 1.5735 -0.0324 0.0630 1.0000 Uiso R . . . . . . H1271 H 1.4501 1.3564 -0.0347 0.0658 1.0000 Uiso R . . . . . . H1301 H 1.5593 1.5196 -0.1537 0.1794 1.0000 Uiso R . . . . . . H1302 H 1.5605 1.5321 -0.0949 0.1794 1.0000 Uiso R . . . . . . H1303 H 1.5729 1.4443 -0.1018 0.1794 1.0000 Uiso R . . . . . . H1311 H 1.3793 1.4743 -0.1766 0.1871 1.0000 Uiso R . . . . . . H1312 H 1.3945 1.3985 -0.1250 0.1871 1.0000 Uiso R . . . . . . H1313 H 1.2692 1.4567 -0.1318 0.1871 1.0000 Uiso R . . . . . . H1321 H 1.3603 1.6088 -0.1692 0.1175 1.0000 Uiso R . . . . . . H1322 H 1.3570 1.6288 -0.1125 0.1175 1.0000 Uiso R . . . . . . H1323 H 1.2460 1.5958 -0.1263 0.1175 1.0000 Uiso R . . . . . . H1331 H 1.5156 1.2656 0.0648 0.0639 1.0000 Uiso R . . . . . . H1332 H 1.4088 1.2666 0.1116 0.0639 1.0000 Uiso R . . . . . . H1371 H 1.2134 1.0565 0.0200 0.0728 1.0000 Uiso R . . . . . . H1391 H 1.5308 1.1526 0.0256 0.0733 1.0000 Uiso R . . . . . . H1421 H 1.0172 1.1550 0.0990 0.0681 1.0000 Uiso R . . . . . . H1422 H 1.0132 1.1154 0.0511 0.0681 1.0000 Uiso R . . . . . . H1441 H 1.0347 1.2221 -0.0495 0.0737 1.0000 Uiso R . . . . . . H1461 H 0.8338 1.4433 -0.0597 0.0651 1.0000 Uiso R . . . . . . H1501 H 1.0813 1.3526 -0.1904 0.1779 1.0000 Uiso R . . . . . . H1502 H 1.1177 1.3777 -0.1405 0.1779 1.0000 Uiso R . . . . . . H1503 H 1.1077 1.2867 -0.1345 0.1779 1.0000 Uiso R . . . . . . H1511 H 0.8740 1.3106 -0.1857 0.1843 1.0000 Uiso R . . . . . . H1512 H 0.7834 1.3156 -0.1336 0.1843 1.0000 Uiso R . . . . . . H1513 H 0.8924 1.2439 -0.1294 0.1843 1.0000 Uiso R . . . . . . H1521 H 0.8964 1.4481 -0.1982 0.1126 1.0000 Uiso R . . . . . . H1522 H 0.9284 1.4775 -0.1494 0.1126 1.0000 Uiso R . . . . . . H1523 H 0.8015 1.4487 -0.1468 0.1126 1.0000 Uiso R . . . . . . H1541 H 0.7715 1.4151 0.0873 0.0691 1.0000 Uiso R . . . . . . H1542 H 0.7023 1.4578 0.0340 0.0691 1.0000 Uiso R . . . . . . H1581 H 1.0364 1.6845 0.0138 0.0777 1.0000 Uiso R . . . . . . H1601 H 0.7279 1.5965 -0.0088 0.0799 1.0000 Uiso R . . . . . . H1621 H 1.1959 1.5959 0.0714 0.0693 1.0000 Uiso R . . . . . . H1622 H 1.1561 1.5179 0.1143 0.0693 1.0000 Uiso R . . . . . . H1641 H 0.6935 1.2907 0.1176 0.0934 1.0000 Uiso R . . . . . . H1642 H 0.7532 1.2051 0.1107 0.0934 1.0000 Uiso R . . . . . . H1651 H 0.7807 1.2454 0.2069 0.0762 1.0000 Uiso R . . . . . . H1652 H 0.6786 1.1946 0.2055 0.0762 1.0000 Uiso R . . . . . . H1681 H 0.9591 0.9914 0.2176 0.0752 1.0000 Uiso R . . . . . . H1691 H 0.9805 0.8903 0.3016 0.0755 1.0000 Uiso R . . . . . . H1711 H 0.7733 1.0487 0.3831 0.0671 1.0000 Uiso R . . . . . . H1721 H 0.7581 1.1492 0.2984 0.0686 1.0000 Uiso R . . . . . . H1741 H 1.0126 0.8127 0.3890 0.0810 1.0000 Uiso R . . . . . . H1742 H 0.8825 0.8036 0.3762 0.0810 1.0000 Uiso R . . . . . . H1751 H 0.8295 0.7823 0.4744 0.0647 1.0000 Uiso R . . . . . . H1752 H 0.9090 0.7088 0.4563 0.0647 1.0000 Uiso R . . . . . . H2021 H 0.6859 -0.0575 0.6574 0.0784 1.0000 Uiso R . . . . . . H2022 H 0.7031 -0.0167 0.7031 0.0784 1.0000 Uiso R . . . . . . H2023 H 0.5766 -0.0429 0.7008 0.0784 1.0000 Uiso R . . . . . . H2041 H 0.5372 0.1103 0.7036 0.0558 1.0000 Uiso R . . . . . . H2061 H 0.4914 0.2602 0.5480 0.0540 1.0000 Uiso R . . . . . . H2081 H 0.6592 0.0288 0.5710 0.0499 1.0000 Uiso R . . . . . . H2121 H 0.5039 0.2702 0.3770 0.0645 1.0000 Uiso R . . . . . . H2122 H 0.5987 0.1907 0.3818 0.0645 1.0000 Uiso R . . . . . . H2131 H 0.6660 0.3386 0.3780 0.0776 1.0000 Uiso R . . . . . . H2132 H 0.7584 0.2595 0.3775 0.0776 1.0000 Uiso R . . . . . . H2161 H 0.8458 0.3853 0.3293 0.0675 1.0000 Uiso R . . . . . . H2171 H 0.9321 0.4975 0.2701 0.0856 1.0000 Uiso R . . . . . . H2191 H 0.7159 0.5042 0.1500 0.0862 1.0000 Uiso R . . . . . . H2201 H 0.6205 0.3987 0.2113 0.0845 1.0000 Uiso R . . . . . . H2221 H 1.0242 0.6006 0.1931 0.1633 1.0000 Uiso R . . . . . . H2222 H 0.9070 0.6396 0.2229 0.1633 1.0000 Uiso R . . . . . . H2251 H 0.7209 0.7726 0.1358 0.1799 1.0000 Uiso R . . . . . . H2252 H 0.7466 0.7023 0.1897 0.1799 1.0000 Uiso R . . . . . . H2261 H 0.6044 0.7932 0.2283 0.1518 1.0000 Uiso R . . . . . . H2271 H 0.7848 0.8875 0.2035 0.1462 1.0000 Uiso R . . . . . . H2281 H 0.6663 0.9585 0.2624 0.1142 1.0000 Uiso R . . . . . . H2282 H 0.5643 0.9636 0.2237 0.1142 1.0000 Uiso R . . . . . . H2301 H 0.6643 0.8713 0.3519 0.0862 1.0000 Uiso R . . . . . . H2302 H 0.7046 0.8004 0.3238 0.0862 1.0000 Uiso R . . . . . . H2311 H 0.4815 0.8089 0.3897 0.0813 1.0000 Uiso R . . . . . . H2312 H 0.5422 0.7328 0.3695 0.0813 1.0000 Uiso R . . . . . . H2341 H 0.3973 0.7062 0.4514 0.0658 1.0000 Uiso R . . . . . . H2351 H 0.3241 0.6060 0.5282 0.0712 1.0000 Uiso R . . . . . . H2371 H 0.6596 0.5615 0.5909 0.0653 1.0000 Uiso R . . . . . . H2381 H 0.7296 0.6615 0.5149 0.0643 1.0000 Uiso R . . . . . . H2401 H 0.2744 0.5223 0.6257 0.0710 1.0000 Uiso R . . . . . . H2402 H 0.3202 0.4804 0.5781 0.0710 1.0000 Uiso R . . . . . . H2411 H 0.3777 0.3996 0.6852 0.0738 1.0000 Uiso R . . . . . . H2412 H 0.2541 0.3903 0.6658 0.0738 1.0000 Uiso R . . . . . . H3011 H 0.4051 0.4655 0.3650 0.0668 1.0000 Uiso R . . . . . . H3031 H 0.1806 0.5207 0.2392 0.0940 1.0000 Uiso R . . . . . . H3041 H 0.3089 0.6128 0.1832 0.0876 1.0000 Uiso R . . . . . . H3051 H 0.4835 0.6324 0.2191 0.0917 1.0000 Uiso R . . . . . . H3101 H 0.7031 0.5957 0.3882 0.0724 1.0000 Uiso R . . . . . . H3102 H 0.7773 0.5201 0.3709 0.0724 1.0000 Uiso R . . . . . . H3111 H 0.7646 0.5092 0.4705 0.0749 1.0000 Uiso R . . . . . . H3112 H 0.6292 0.4951 0.4706 0.0749 1.0000 Uiso R . . . . . . H3141 H 0.6641 0.4141 0.5534 0.0615 1.0000 Uiso R . . . . . . H3151 H 0.7175 0.3170 0.6367 0.0722 1.0000 Uiso R . . . . . . H3171 H 0.8893 0.1600 0.5491 0.0602 1.0000 Uiso R . . . . . . H3181 H 0.8640 0.2628 0.4660 0.0582 1.0000 Uiso R . . . . . . H3201 H 0.9915 0.1187 0.6301 0.0860 1.0000 Uiso R . . . . . . H3202 H 0.8928 0.0601 0.6438 0.0860 1.0000 Uiso R . . . . . . H3211 H 0.9621 0.1178 0.7267 0.0754 1.0000 Uiso R . . . . . . H3212 H 1.0243 0.0327 0.7197 0.0754 1.0000 Uiso R . . . . . . H3251 H 0.9703 -0.1162 0.9106 0.0764 1.0000 Uiso R . . . . . . H3271 H 0.7522 0.0974 0.9089 0.0822 1.0000 Uiso R . . . . . . H3301 H 1.0152 -0.0432 1.0309 0.1921 1.0000 Uiso R . . . . . . H3302 H 1.0404 0.0163 0.9724 0.1921 1.0000 Uiso R . . . . . . H3303 H 1.0563 -0.0774 0.9794 0.1921 1.0000 Uiso R . . . . . . H3311 H 0.8177 0.0289 1.0449 0.1205 1.0000 Uiso R . . . . . . H3312 H 0.8436 0.0898 0.9871 0.1205 1.0000 Uiso R . . . . . . H3313 H 0.7237 0.0497 1.0000 0.1205 1.0000 Uiso R . . . . . . H3321 H 0.8321 -0.1106 1.0547 0.1986 1.0000 Uiso R . . . . . . H3322 H 0.8669 -0.1479 1.0043 0.1986 1.0000 Uiso R . . . . . . H3323 H 0.7397 -0.0936 1.0094 0.1986 1.0000 Uiso R . . . . . . H3331 H 0.7310 0.1989 0.8056 0.0834 1.0000 Uiso R . . . . . . H3332 H 0.7039 0.1518 0.7652 0.0834 1.0000 Uiso R . . . . . . H3371 H 0.2392 0.1312 0.8932 0.0911 1.0000 Uiso R . . . . . . H3391 H 0.5558 0.2431 0.8638 0.0838 1.0000 Uiso R . . . . . . H3421 H 0.2310 0.0188 0.8554 0.0750 1.0000 Uiso R . . . . . . H3422 H 0.3189 0.0176 0.8020 0.0750 1.0000 Uiso R . . . . . . H3441 H 0.3347 -0.0664 0.9489 0.0632 1.0000 Uiso R . . . . . . H3461 H 0.5458 -0.2780 0.9373 0.0594 1.0000 Uiso R . . . . . . H3501 H 0.5310 -0.2145 1.0789 0.2321 1.0000 Uiso R . . . . . . H3502 H 0.5319 -0.1363 1.0291 0.2321 1.0000 Uiso R . . . . . . H3503 H 0.6094 -0.2186 1.0235 0.2321 1.0000 Uiso R . . . . . . H3511 H 0.3098 -0.2020 1.0822 0.2522 1.0000 Uiso R . . . . . . H3512 H 0.3076 -0.1224 1.0335 0.2522 1.0000 Uiso R . . . . . . H3513 H 0.2435 -0.1935 1.0294 0.2522 1.0000 Uiso R . . . . . . H3521 H 0.4434 -0.3258 1.0752 0.1847 1.0000 Uiso R . . . . . . H3522 H 0.5295 -0.3237 1.0208 0.1847 1.0000 Uiso R . . . . . . H3523 H 0.3897 -0.3279 1.0214 0.1847 1.0000 Uiso R . . . . . . H3541 H 0.5597 -0.3053 0.8363 0.0705 1.0000 Uiso R . . . . . . H3542 H 0.5750 -0.2269 0.7879 0.0705 1.0000 Uiso R . . . . . . H3581 H 1.0615 -0.2726 0.8554 0.0787 1.0000 Uiso R . . . . . . H3601 H 0.7489 -0.3856 0.8702 0.0778 1.0000 Uiso R . . . . . . H3621 H 1.0579 -0.1331 0.8124 0.0821 1.0000 Uiso R . . . . . . H3622 H 0.9665 -0.0983 0.7661 0.0821 1.0000 Uiso R . . . . . . H3641 H 0.2561 -0.1003 0.7815 0.0780 1.0000 Uiso R . . . . . . H3642 H 0.3384 -0.1744 0.7652 0.0780 1.0000 Uiso R . . . . . . H3651 H 0.4059 -0.0784 0.6815 0.0730 1.0000 Uiso R . . . . . . H3652 H 0.2675 -0.0866 0.6825 0.0730 1.0000 Uiso R . . . . . . H3681 H 0.2127 0.1654 0.6770 0.0606 1.0000 Uiso R . . . . . . H3691 H 0.1669 0.2603 0.5911 0.0612 1.0000 Uiso R . . . . . . H3711 H 0.3155 0.0894 0.5101 0.0641 1.0000 Uiso R . . . . . . H3721 H 0.3541 -0.0056 0.5953 0.0599 1.0000 Uiso R . . . . . . H3741 H 0.1793 0.3488 0.4979 0.0693 1.0000 Uiso R . . . . . . H3742 H 0.0679 0.3004 0.5106 0.0693 1.0000 Uiso R . . . . . . H3751 H 0.0330 0.3822 0.4274 0.0679 1.0000 Uiso R . . . . . . H3752 H 0.1030 0.3033 0.4130 0.0679 1.0000 Uiso R . . . . . . H3761 H 0.2564 0.3957 0.4144 0.0724 1.0000 Uiso R . . . . . . H3091 H 0.5525 0.4965 0.3951 0.0767 1.0000 Uiso R . . . . . . H2111 H 0.5288 0.2679 0.4590 0.0696 1.0000 Uiso R . . . . . . H2421 H 0.4070 0.3510 0.5931 0.0647 1.0000 Uiso R . . . . . . H1761 H 1.0562 0.7928 0.4730 0.0679 1.0000 Uiso R . . . . . . H111 H 1.1326 1.0093 0.4218 0.0591 1.0000 Uiso R . . . . . . H1091 H 1.3548 0.8756 0.4911 0.0654 1.0000 Uiso R . . . . . . H421 H 1.2499 0.9324 0.2890 0.0647 1.0000 Uiso R . . . . . . H2231 H 1.0285 0.7236 0.1402 0.1646 1.0000 Uiso R . . . . . . H2232 H 0.9147 0.7123 0.1141 0.1646 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0488(18) 0.047(2) 0.0574(19) -0.0097(16) -0.0006(14) -0.0022(15) C2 0.069(9) 0.044(5) 0.072(7) 0.005(5) -0.003(7) -0.007(7) N3 0.041(5) 0.037(4) 0.058(3) -0.008(3) -0.007(4) -0.008(4) C4 0.053(7) 0.045(4) 0.053(5) -0.007(3) 0.013(5) -0.011(5) C5 0.049(7) 0.045(4) 0.059(4) -0.012(4) -0.002(5) 0.000(5) C6 0.050(7) 0.031(5) 0.056(4) -0.010(4) -0.011(5) -0.009(5) C7 0.021(5) 0.045(5) 0.057(3) -0.009(3) 0.002(5) 0.001(5) C8 0.034(6) 0.039(5) 0.061(4) -0.010(4) 0.007(5) 0.000(5) C9 0.027(6) 0.049(5) 0.057(3) -0.014(3) -0.006(5) -0.002(5) O10 0.074(6) 0.037(5) 0.058(5) -0.014(4) 0.003(4) -0.008(4) N11 0.045(6) 0.043(5) 0.055(3) -0.010(4) -0.002(4) -0.010(4) C12 0.052(7) 0.047(7) 0.055(3) -0.011(5) -0.001(5) -0.005(5) C13 0.053(7) 0.058(8) 0.056(4) -0.014(5) 0.008(5) -0.008(5) O14 0.064(6) 0.060(5) 0.056(4) -0.014(4) 0.009(4) -0.010(4) C15 0.055(7) 0.028(6) 0.055(5) -0.008(4) -0.004(4) 0.010(4) C16 0.052(7) 0.047(7) 0.045(6) 0.004(4) -0.006(4) 0.004(4) C17 0.063(7) 0.039(7) 0.045(5) -0.002(4) -0.007(4) 0.001(4) C18 0.062(7) 0.050(7) 0.033(5) -0.007(4) 0.005(4) -0.001(4) C19 0.061(7) 0.065(7) 0.027(5) -0.012(4) 0.006(4) -0.001(5) C20 0.057(7) 0.063(7) 0.041(5) -0.019(4) 0.004(4) -0.004(5) O21 0.094(6) 0.046(5) 0.048(5) 0.001(4) -0.007(4) -0.012(4) C22 0.061(8) 0.060(5) 0.078(9) 0.020(7) -0.019(6) -0.003(5) C23 0.087(9) 0.051(5) 0.083(10) -0.006(6) 0.010(8) -0.014(4) O24 0.079(6) 0.054(4) 0.081(7) -0.007(5) 0.008(5) -0.016(4) C25 0.082(7) 0.055(5) 0.045(7) -0.009(6) 0.000(6) -0.018(5) C26 0.076(7) 0.059(6) 0.058(8) -0.010(7) -0.002(5) -0.014(5) C27 0.066(7) 0.066(9) 0.073(9) -0.026(7) -0.006(5) -0.018(5) C28 0.075(8) 0.075(10) 0.086(8) -0.013(7) 0.005(6) -0.004(6) O29 0.055(6) 0.100(8) 0.087(6) -0.009(5) -0.002(3) -0.006(5) C30 0.046(7) 0.074(10) 0.086(6) -0.019(6) 0.001(4) 0.003(6) C31 0.066(8) 0.041(8) 0.089(6) -0.017(6) 0.002(5) 0.002(6) O32 0.074(6) 0.063(6) 0.091(5) -0.018(5) 0.000(4) -0.021(5) C33 0.058(6) 0.036(7) 0.077(5) -0.034(4) 0.006(4) -0.002(5) C34 0.053(6) 0.046(8) 0.093(8) -0.012(5) -0.002(5) 0.000(5) C35 0.052(6) 0.034(7) 0.081(7) -0.024(4) -0.001(4) 0.002(5) C36 0.062(6) 0.051(7) 0.073(7) -0.026(4) -0.004(5) -0.010(5) C37 0.067(7) 0.080(10) 0.083(8) -0.019(6) -0.012(6) -0.021(6) C38 0.063(8) 0.073(10) 0.103(9) -0.011(6) -0.011(6) -0.017(6) O39 0.068(5) 0.040(5) 0.090(6) -0.015(4) -0.015(4) -0.003(4) C40 0.065(6) 0.043(4) 0.070(8) -0.025(5) 0.002(6) -0.003(5) C41 0.069(8) 0.044(4) 0.068(8) -0.024(4) -0.009(6) -0.006(5) N42 0.048(6) 0.045(4) 0.060(6) -0.014(3) -0.002(5) 0.002(5) C43 0.058(8) 0.049(4) 0.055(4) -0.013(4) -0.009(6) 0.006(6) O44 0.128(10) 0.074(7) 0.056(4) -0.011(4) 0.001(6) 0.028(7) C101 0.063(7) 0.049(7) 0.061(6) -0.018(5) 0.001(4) -0.001(5) C102 0.056(6) 0.039(7) 0.068(5) -0.008(5) 0.002(4) 0.009(4) C103 0.076(8) 0.048(8) 0.065(5) -0.011(5) 0.006(5) 0.007(6) C104 0.103(10) 0.034(7) 0.064(7) 0.003(6) -0.009(5) 0.000(6) C105 0.088(9) 0.057(9) 0.059(6) -0.001(5) -0.003(6) -0.002(6) C106 0.053(6) 0.041(6) 0.051(5) -0.014(4) 0.003(4) 0.014(4) C107 0.057(7) 0.045(7) 0.050(4) -0.008(5) -0.010(4) 0.009(4) O108 0.076(6) 0.056(6) 0.052(5) -0.010(5) -0.017(4) 0.002(4) N109 0.056(6) 0.044(6) 0.051(4) -0.007(4) -0.015(4) -0.001(4) C110 0.060(7) 0.049(7) 0.065(6) -0.012(5) -0.004(5) -0.004(5) C111 0.071(8) 0.044(6) 0.063(5) -0.013(4) 0.002(5) -0.012(4) O112 0.065(5) 0.052(5) 0.055(4) -0.011(3) -0.002(4) -0.009(4) C113 0.047(7) 0.053(5) 0.053(3) -0.013(3) -0.009(5) -0.016(5) C114 0.061(8) 0.050(5) 0.055(4) -0.016(3) -0.004(5) -0.023(6) C115 0.055(8) 0.061(5) 0.056(4) -0.011(4) 0.002(5) -0.027(6) C116 0.076(9) 0.064(5) 0.044(4) -0.009(3) -0.010(5) -0.016(6) C117 0.061(8) 0.065(6) 0.047(4) -0.008(4) -0.004(5) -0.021(6) C118 0.072(8) 0.055(5) 0.046(4) -0.014(4) -0.014(6) -0.007(6) O119 0.082(6) 0.066(4) 0.041(3) -0.011(3) -0.017(4) -0.018(5) C120 0.094(10) 0.064(4) 0.051(5) -0.009(5) -0.021(6) -0.034(7) C121 0.062(8) 0.068(7) 0.056(5) -0.006(5) -0.012(5) -0.030(7) O122 0.057(5) 0.049(5) 0.047(3) -0.007(3) -0.010(3) -0.017(4) C123 0.035(6) 0.047(5) 0.049(3) -0.008(3) -0.001(4) -0.014(4) C124 0.065(6) 0.040(5) 0.053(4) -0.011(4) -0.005(5) -0.013(4) C125 0.039(6) 0.053(6) 0.055(4) -0.002(4) -0.003(5) 0.000(5) C126 0.054(7) 0.053(6) 0.056(4) -0.010(3) -0.002(4) -0.007(5) C127 0.053(7) 0.054(5) 0.055(4) -0.013(4) -0.003(5) -0.003(5) C128 0.043(6) 0.052(4) 0.056(4) -0.011(3) -0.001(5) -0.007(4) C129 0.135(9) 0.047(7) 0.062(5) -0.006(4) 0.020(7) -0.004(7) C130 0.132(9) 0.111(16) 0.107(15) 0.056(12) 0.064(9) 0.030(10) C131 0.39(3) 0.083(11) 0.049(8) -0.006(10) -0.007(17) -0.069(19) C132 0.132(13) 0.065(7) 0.060(8) -0.002(5) 0.017(9) 0.016(9) C133 0.039(5) 0.056(4) 0.058(6) -0.012(4) -0.001(5) 0.000(4) C134 0.051(4) 0.047(5) 0.048(7) -0.009(5) -0.010(5) 0.009(4) C135 0.052(4) 0.043(6) 0.040(6) -0.010(5) -0.010(5) 0.003(4) C136 0.063(4) 0.046(6) 0.037(6) -0.010(5) -0.017(4) 0.002(4) C137 0.079(5) 0.044(7) 0.067(8) -0.021(6) -0.034(6) 0.017(5) C138 0.081(5) 0.067(8) 0.054(8) -0.034(7) -0.010(6) 0.024(5) C139 0.057(5) 0.060(8) 0.054(8) -0.014(6) -0.008(5) 0.018(5) O140 0.114(8) 0.082(8) 0.120(10) -0.061(7) -0.018(7) 0.048(7) O141 0.053(4) 0.051(5) 0.055(5) -0.023(4) 0.001(4) -0.009(4) C142 0.066(4) 0.049(6) 0.061(6) -0.016(5) -0.012(5) -0.010(4) C143 0.044(6) 0.055(6) 0.063(4) -0.011(4) -0.005(5) -0.011(4) C144 0.055(8) 0.062(7) 0.064(4) -0.017(4) -0.021(5) -0.003(6) C145 0.049(7) 0.065(6) 0.060(4) -0.014(4) -0.013(5) -0.002(5) C146 0.046(7) 0.070(7) 0.061(4) -0.019(4) -0.014(6) -0.003(6) C147 0.037(6) 0.065(5) 0.061(4) -0.016(4) -0.015(5) -0.005(5) C148 0.035(6) 0.063(6) 0.063(4) -0.012(4) -0.006(4) -0.008(5) C149 0.082(7) 0.074(7) 0.061(4) -0.023(5) -0.026(6) 0.014(7) C150 0.103(10) 0.34(3) 0.062(10) -0.005(18) -0.002(8) 0.085(14) C151 0.37(3) 0.119(14) 0.102(15) -0.016(15) -0.08(2) -0.12(2) C152 0.129(13) 0.068(7) 0.065(8) -0.010(7) -0.022(9) 0.006(8) O153 0.048(5) 0.057(5) 0.061(6) 0.007(4) -0.002(4) -0.012(4) C154 0.047(6) 0.068(4) 0.048(6) -0.006(5) -0.006(5) 0.004(4) C155 0.061(6) 0.057(4) 0.038(6) -0.008(4) 0.002(4) 0.006(4) C156 0.053(6) 0.045(5) 0.049(7) -0.012(4) 0.007(4) 0.006(4) C157 0.075(5) 0.044(4) 0.039(6) -0.008(5) 0.002(5) -0.002(3) C158 0.099(8) 0.040(4) 0.050(8) -0.014(5) 0.001(6) 0.008(5) C159 0.094(8) 0.047(4) 0.055(8) 0.001(6) 0.002(6) 0.018(4) C160 0.075(7) 0.063(5) 0.052(8) -0.007(6) -0.002(6) 0.017(4) O161 0.155(11) 0.052(5) 0.086(8) 0.006(6) -0.032(7) 0.025(6) C162 0.066(6) 0.048(6) 0.058(6) -0.006(5) 0.008(4) -0.010(4) O163 0.044(4) 0.067(6) 0.063(3) -0.014(4) -0.004(3) -0.014(4) C164 0.047(6) 0.095(11) 0.077(6) 0.010(7) -0.003(5) -0.021(7) C165 0.049(7) 0.059(7) 0.068(5) -0.019(5) 0.003(5) -0.010(4) O166 0.064(6) 0.064(5) 0.072(4) -0.010(4) 0.007(5) -0.001(4) C167 0.046(7) 0.058(6) 0.068(4) -0.014(4) 0.002(5) -0.020(5) C168 0.043(7) 0.062(6) 0.072(5) -0.015(4) 0.003(6) -0.016(5) C169 0.039(7) 0.064(6) 0.075(5) -0.013(4) 0.006(6) -0.006(6) C170 0.048(7) 0.053(5) 0.074(4) -0.015(3) 0.009(5) -0.022(5) C171 0.052(7) 0.054(5) 0.069(5) -0.017(4) 0.007(6) -0.021(5) C172 0.051(7) 0.052(6) 0.071(5) -0.017(4) 0.003(5) -0.025(5) O173 0.064(6) 0.060(4) 0.072(4) -0.017(3) 0.010(5) 0.000(5) C174 0.052(8) 0.056(4) 0.076(5) -0.014(5) -0.005(5) -0.002(6) C175 0.043(6) 0.053(5) 0.068(5) -0.030(4) 0.017(4) -0.003(6) N176 0.045(6) 0.057(7) 0.060(4) -0.006(4) 0.013(4) -0.011(5) C177 0.054(6) 0.020(6) 0.065(5) -0.009(4) 0.012(4) 0.001(4) O178 0.079(6) 0.033(5) 0.081(6) -0.012(4) 0.023(4) -0.018(4) Cl201 0.0516(18) 0.0422(18) 0.0551(19) -0.0105(15) -0.0010(14) -0.0093(14) C202 0.065(9) 0.047(5) 0.058(6) 0.004(5) 0.010(6) 0.001(6) N203 0.037(5) 0.043(4) 0.045(3) -0.001(3) 0.002(4) -0.013(4) C204 0.033(6) 0.056(5) 0.043(5) -0.006(3) -0.002(5) -0.002(5) C205 0.040(6) 0.044(4) 0.047(3) -0.003(3) 0.009(5) -0.014(5) C206 0.045(7) 0.047(5) 0.046(3) -0.010(4) -0.018(5) -0.012(5) C207 0.045(7) 0.042(5) 0.045(3) -0.006(3) 0.001(4) -0.026(5) C208 0.041(6) 0.045(5) 0.046(3) -0.007(3) 0.006(5) -0.014(5) C209 0.043(7) 0.043(5) 0.047(3) -0.010(3) -0.004(5) -0.013(5) O210 0.059(5) 0.056(5) 0.052(5) -0.020(4) -0.017(4) 0.003(4) N211 0.065(7) 0.048(5) 0.047(3) -0.006(4) -0.004(4) -0.010(5) C212 0.059(7) 0.038(7) 0.048(3) -0.013(4) -0.006(5) -0.009(5) C213 0.050(7) 0.069(9) 0.050(4) 0.004(6) -0.017(5) -0.014(6) O214 0.090(7) 0.081(6) 0.048(3) -0.008(4) -0.004(4) -0.030(5) C215 0.069(8) 0.063(7) 0.047(5) -0.012(4) 0.002(5) -0.008(5) C216 0.064(7) 0.035(6) 0.065(6) -0.019(4) -0.002(5) 0.010(4) C217 0.070(9) 0.079(9) 0.072(7) -0.014(5) 0.013(6) -0.017(6) C218 0.069(9) 0.045(7) 0.083(7) -0.007(5) 0.009(5) 0.011(5) C219 0.111(11) 0.049(8) 0.058(7) -0.008(5) 0.001(6) -0.001(6) C220 0.065(9) 0.089(9) 0.052(6) -0.001(5) 0.000(5) -0.009(6) O221 0.149(10) 0.077(7) 0.076(7) -0.016(5) 0.026(6) -0.036(6) C222 0.132(16) 0.107(8) 0.173(18) 0.009(11) -0.033(13) -0.051(8) C223 0.139(13) 0.070(8) 0.180(18) -0.027(9) 0.040(14) -0.028(8) O224 0.147(10) 0.119(9) 0.159(13) -0.065(10) 0.033(10) -0.037(9) C225 0.131(10) 0.125(16) 0.192(19) -0.062(13) -0.006(15) 0.001(13) C226 0.120(12) 0.106(14) 0.158(17) -0.033(12) -0.013(11) 0.010(11) C227 0.130(15) 0.120(14) 0.103(12) -0.027(11) 0.010(9) -0.014(11) C228 0.087(11) 0.094(10) 0.070(8) 0.006(6) -0.004(6) -0.007(8) O229 0.094(7) 0.109(9) 0.065(5) 0.002(5) -0.021(4) -0.039(6) C230 0.089(9) 0.047(8) 0.067(6) -0.012(5) -0.017(5) -0.019(6) C231 0.077(9) 0.070(9) 0.063(6) -0.007(5) -0.017(5) -0.018(7) O232 0.057(5) 0.074(7) 0.065(5) -0.005(4) -0.011(4) -0.019(4) C233 0.052(5) 0.054(7) 0.057(5) -0.016(4) -0.001(4) -0.003(5) C234 0.053(5) 0.033(6) 0.067(6) -0.012(4) -0.011(5) 0.002(5) C235 0.061(6) 0.047(7) 0.061(7) -0.014(4) -0.008(4) -0.008(5) C236 0.055(5) 0.030(6) 0.059(6) -0.021(3) -0.002(4) 0.001(4) C237 0.060(5) 0.027(6) 0.062(6) -0.022(4) -0.007(5) -0.002(4) C238 0.065(6) 0.056(8) 0.050(6) -0.024(4) -0.012(4) -0.024(5) O239 0.056(4) 0.057(5) 0.056(5) -0.012(3) -0.011(4) -0.012(4) C240 0.056(6) 0.047(4) 0.075(8) -0.020(5) -0.004(6) -0.010(5) C241 0.063(8) 0.052(4) 0.063(8) -0.019(4) 0.007(6) -0.009(4) N242 0.063(7) 0.049(4) 0.043(5) -0.015(3) -0.007(5) -0.008(5) C243 0.040(6) 0.054(5) 0.053(4) -0.013(3) -0.011(5) -0.004(5) O244 0.092(7) 0.049(6) 0.053(3) -0.012(4) 0.001(5) 0.011(5) C301 0.081(7) 0.035(6) 0.042(6) -0.015(4) 0.000(4) -0.001(5) C302 0.076(7) 0.046(7) 0.050(5) -0.008(4) -0.007(4) 0.003(5) C303 0.099(10) 0.071(10) 0.063(7) 0.008(6) -0.024(6) -0.011(7) C304 0.121(11) 0.058(9) 0.054(7) -0.003(6) -0.011(6) -0.013(7) C305 0.124(11) 0.059(9) 0.056(6) 0.002(6) -0.004(6) -0.028(8) C306 0.088(8) 0.022(6) 0.062(6) -0.004(4) -0.003(4) 0.004(5) C307 0.096(8) 0.047(8) 0.051(5) -0.012(4) 0.016(4) -0.022(6) O308 0.090(7) 0.052(6) 0.080(6) -0.003(5) 0.028(5) -0.016(4) N309 0.074(7) 0.028(6) 0.077(5) -0.002(4) -0.007(5) -0.011(5) C310 0.058(7) 0.033(5) 0.082(6) -0.024(4) 0.016(5) -0.015(6) C311 0.062(8) 0.044(4) 0.077(5) -0.035(4) 0.002(5) -0.005(6) O312 0.065(6) 0.040(4) 0.075(4) -0.027(3) 0.009(4) -0.002(4) C313 0.032(6) 0.055(5) 0.076(4) -0.019(3) 0.012(5) -0.011(5) C314 0.049(7) 0.045(6) 0.074(4) -0.028(4) -0.003(5) -0.017(5) C315 0.048(7) 0.059(6) 0.076(5) -0.022(4) 0.000(6) -0.012(5) C316 0.029(6) 0.059(5) 0.066(4) -0.016(3) 0.001(5) -0.012(5) C317 0.042(7) 0.052(6) 0.069(4) -0.015(3) 0.007(5) -0.020(5) C318 0.046(7) 0.057(6) 0.065(4) -0.023(4) -0.006(6) -0.004(5) O319 0.051(5) 0.075(6) 0.067(4) -0.011(4) 0.002(4) -0.004(4) C320 0.059(8) 0.061(8) 0.077(5) -0.004(6) 0.013(5) -0.010(5) C321 0.042(6) 0.047(8) 0.084(6) -0.006(6) 0.004(4) -0.011(5) O322 0.040(4) 0.057(6) 0.071(3) -0.005(4) 0.000(3) -0.012(4) C323 0.036(6) 0.059(6) 0.073(4) -0.011(4) -0.004(4) -0.009(5) C324 0.035(6) 0.055(5) 0.076(5) -0.006(4) 0.000(5) -0.013(4) C325 0.041(7) 0.060(7) 0.080(5) -0.009(5) -0.011(6) -0.010(5) C326 0.062(8) 0.061(7) 0.078(5) -0.013(4) -0.021(5) -0.010(5) C327 0.065(8) 0.059(7) 0.077(5) -0.018(6) -0.015(6) -0.003(6) C328 0.068(7) 0.047(6) 0.078(5) -0.016(5) -0.021(6) -0.010(5) C329 0.115(10) 0.082(9) 0.083(6) -0.018(6) -0.037(8) 0.000(7) C330 0.128(11) 0.20(2) 0.18(2) -0.113(19) -0.104(14) 0.068(12) C331 0.117(13) 0.122(13) 0.081(11) -0.033(10) -0.024(10) 0.016(11) C332 0.41(4) 0.137(15) 0.068(9) -0.008(12) -0.03(2) -0.13(2) C333 0.077(6) 0.040(6) 0.072(7) -0.012(6) -0.006(5) -0.005(4) C334 0.078(5) 0.044(7) 0.058(8) -0.015(5) -0.007(5) 0.002(4) C335 0.056(5) 0.037(6) 0.045(7) -0.004(5) -0.018(4) 0.014(4) C336 0.064(5) 0.043(5) 0.053(7) 0.001(5) -0.005(5) 0.015(4) C337 0.078(7) 0.051(8) 0.070(9) -0.007(6) 0.001(6) 0.021(5) C338 0.098(7) 0.047(7) 0.058(8) -0.012(6) -0.002(6) 0.024(5) C339 0.088(7) 0.045(7) 0.067(9) -0.018(6) -0.017(6) 0.016(5) O340 0.135(9) 0.066(7) 0.057(6) -0.021(5) 0.002(5) 0.029(6) O341 0.062(5) 0.038(5) 0.060(6) -0.012(4) 0.004(4) -0.006(4) C342 0.053(6) 0.055(5) 0.053(6) 0.000(4) 0.007(5) 0.005(4) C343 0.035(6) 0.053(4) 0.043(3) -0.001(3) 0.011(5) -0.001(4) C344 0.042(7) 0.056(6) 0.043(3) 0.000(4) 0.014(5) -0.004(5) C345 0.054(7) 0.050(6) 0.042(3) -0.004(3) 0.000(4) -0.011(5) C346 0.062(8) 0.039(6) 0.045(3) 0.000(4) 0.003(5) -0.010(5) C347 0.034(5) 0.044(5) 0.044(3) -0.005(4) 0.004(4) -0.011(4) C348 0.046(7) 0.046(5) 0.041(3) -0.004(3) 0.003(4) -0.009(4) C349 0.054(7) 0.097(8) 0.043(4) 0.007(5) 0.008(5) 0.008(7) C350 0.25(2) 0.33(3) 0.13(2) -0.02(3) -0.12(2) -0.11(3) C351 0.188(18) 0.32(3) 0.073(11) 0.032(19) 0.057(13) 0.16(2) C352 0.32(3) 0.098(8) 0.045(10) 0.025(8) 0.029(15) -0.002(14) O353 0.045(5) 0.051(4) 0.061(6) -0.006(4) 0.002(4) 0.004(3) C354 0.060(4) 0.062(7) 0.059(6) -0.025(6) 0.004(5) -0.010(4) C355 0.054(4) 0.046(4) 0.052(7) -0.022(5) 0.014(4) 0.000(3) C356 0.047(4) 0.051(4) 0.045(7) -0.002(5) 0.004(5) -0.001(3) C357 0.047(4) 0.055(4) 0.070(8) -0.017(5) -0.001(5) 0.005(3) C358 0.053(6) 0.064(5) 0.070(9) -0.012(7) -0.006(6) 0.011(4) C359 0.066(5) 0.055(4) 0.058(8) -0.015(6) 0.011(6) 0.015(4) C360 0.078(5) 0.047(5) 0.066(9) -0.012(6) -0.003(6) -0.002(4) O361 0.088(7) 0.060(5) 0.104(9) -0.008(6) -0.004(6) 0.022(5) C362 0.040(6) 0.069(4) 0.081(8) -0.011(5) 0.012(6) -0.004(4) O363 0.045(4) 0.043(5) 0.043(3) -0.009(3) -0.004(3) 0.005(4) C364 0.065(7) 0.052(6) 0.048(5) -0.009(5) -0.003(5) -0.019(6) C365 0.080(9) 0.052(4) 0.050(5) -0.008(5) -0.018(5) -0.023(7) O366 0.063(5) 0.054(4) 0.051(3) -0.006(3) -0.006(4) -0.010(4) C367 0.037(6) 0.055(4) 0.051(3) -0.005(3) -0.007(5) -0.014(5) C368 0.040(7) 0.057(5) 0.052(4) -0.010(4) -0.007(5) -0.013(5) C369 0.044(7) 0.050(5) 0.054(4) -0.011(3) -0.005(5) -0.006(5) C370 0.049(7) 0.050(5) 0.050(3) -0.007(3) -0.006(5) -0.012(5) C371 0.050(7) 0.054(5) 0.051(4) -0.011(4) -0.003(5) -0.006(6) C372 0.058(7) 0.046(5) 0.054(4) -0.008(3) -0.008(5) -0.021(5) O373 0.059(5) 0.054(5) 0.050(3) -0.008(3) -0.008(4) -0.004(4) C374 0.068(8) 0.035(6) 0.066(5) -0.009(5) -0.007(5) -0.017(4) C375 0.057(7) 0.048(7) 0.078(6) -0.003(5) -0.023(5) -0.021(5) N376 0.070(7) 0.061(7) 0.054(4) -0.017(5) -0.008(4) -0.027(5) C377 0.095(9) 0.040(8) 0.064(5) 0.000(6) -0.026(5) -0.012(6) O378 0.097(8) 0.104(9) 0.071(6) 0.003(7) -0.038(5) -0.024(6) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.4287(12) loop_ _oxford_twin_element_scale_factors 0.747(3) 0.253(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C2 . N3 . 1.489(13) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C2 . H23 . 0.950 no N3 . C4 . 1.347(10) yes N3 . C8 . 1.349(10) yes C4 . C5 . 1.379(10) yes C4 . H41 . 0.950 no C5 . C6 . 1.378(11) yes C5 . C43 . 1.509(12) yes C6 . C7 . 1.397(11) yes C6 . H61 . 0.950 no C7 . C8 . 1.391(10) yes C7 . C9 . 1.512(12) yes C8 . H81 . 0.950 no C9 . O10 . 1.218(11) yes C9 . N11 . 1.321(12) yes N11 . C12 . 1.438(13) yes N11 . H111 . 0.850 no C12 . C13 . 1.473(17) yes C12 . H121 . 0.950 no C12 . H122 . 0.950 no C13 . O14 . 1.416(14) yes C13 . H131 . 0.950 no C13 . H132 . 0.950 no O14 . C15 . 1.386(12) yes C15 . C16 . 1.379(13) yes C15 . C20 . 1.388(13) yes C16 . C17 . 1.379(13) yes C16 . H161 . 0.950 no C17 . C18 . 1.393(13) yes C17 . H171 . 0.950 no C18 . C19 . 1.376(13) yes C18 . O21 . 1.366(12) yes C19 . C20 . 1.364(13) yes C19 . H191 . 0.950 no C20 . H201 . 0.950 no O21 . C22 . 1.445(16) yes C22 . C23 . 1.533(19) yes C22 . H221 . 0.950 no C22 . H222 . 0.950 no C23 . O24 . 1.382(16) yes C23 . H231 . 0.950 no C23 . H232 . 0.950 no O24 . C25 . 1.433(15) yes C25 . C26 . 1.492(18) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C26 . C27 . 1.286(19) yes C26 . H261 . 0.950 no C27 . C28 . 1.508(18) yes C27 . H271 . 0.950 no C28 . O29 . 1.429(17) yes C28 . H281 . 0.950 no C28 . H282 . 0.950 no O29 . C30 . 1.433(17) yes C30 . C31 . 1.468(19) yes C30 . H301 . 0.950 no C30 . H302 . 0.950 no C31 . O32 . 1.439(17) yes C31 . H311 . 0.950 no C31 . H312 . 0.950 no O32 . C33 . 1.385(12) yes C33 . C34 . 1.371(14) yes C33 . C38 . 1.367(14) yes C34 . C35 . 1.374(13) yes C34 . H341 . 0.950 no C35 . C36 . 1.363(14) yes C35 . H351 . 0.950 no C36 . C37 . 1.348(14) yes C36 . O39 . 1.390(12) yes C37 . C38 . 1.387(14) yes C37 . H371 . 0.950 no C38 . H381 . 0.950 no O39 . C40 . 1.442(15) yes C40 . C41 . 1.481(17) yes C40 . H401 . 0.950 no C40 . H402 . 0.950 no C41 . N42 . 1.451(13) yes C41 . H411 . 0.950 no C41 . H412 . 0.950 no N42 . C43 . 1.333(12) yes N42 . H421 . 0.850 no C43 . O44 . 1.232(12) yes C101 . C102 . 1.405(11) yes C101 . C106 . 1.389(11) yes C101 . H1011 . 0.950 no C102 . C103 . 1.390(12) yes C102 . C177 . 1.499(13) yes C103 . C104 . 1.369(15) yes C103 . H1031 . 0.950 no C104 . C105 . 1.392(15) yes C104 . H1041 . 0.950 no C105 . C106 . 1.396(12) yes C105 . H1051 . 0.950 no C106 . C107 . 1.499(13) yes C107 . O108 . 1.217(12) yes C107 . N109 . 1.329(12) yes N109 . C110 . 1.476(14) yes N109 . H1091 . 0.850 no C110 . C111 . 1.529(17) yes C110 . H1101 . 0.950 no C110 . H1102 . 0.950 no C111 . O112 . 1.415(14) yes C111 . H1111 . 0.950 no C111 . H1112 . 0.950 no O112 . C113 . 1.378(11) yes C113 . C114 . 1.406(13) yes C113 . C118 . 1.380(13) yes C114 . C115 . 1.371(13) yes C114 . H1141 . 0.950 no C115 . C116 . 1.355(14) yes C115 . H1151 . 0.950 no C116 . C117 . 1.389(13) yes C116 . O119 . 1.389(12) yes C117 . C118 . 1.376(13) yes C117 . H1171 . 0.950 no C118 . H1181 . 0.950 no O119 . C120 . 1.420(16) yes C120 . C121 . 1.505(17) yes C120 . H1201 . 0.950 no C120 . H1202 . 0.950 no C121 . O122 . 1.442(14) yes C121 . H1211 . 0.950 no C121 . H1212 . 0.950 no O122 . C123 . 1.387(10) yes C123 . C124 . 1.407(11) yes C123 . C128 . 1.382(11) yes C124 . C125 . 1.405(12) yes C124 . C162 . 1.512(12) yes C125 . C126 . 1.398(12) yes C125 . H1251 . 0.950 no C126 . C127 . 1.398(12) yes C126 . C129 . 1.542(13) yes C127 . C128 . 1.394(12) yes C127 . H1271 . 0.950 no C128 . C133 . 1.507(12) yes C129 . C130 . 1.53(2) yes C129 . C131 . 1.48(2) yes C129 . C132 . 1.529(18) yes C130 . H1301 . 0.950 no C130 . H1302 . 0.950 no C130 . H1303 . 0.950 no C131 . H1311 . 0.950 no C131 . H1312 . 0.950 no C131 . H1313 . 0.950 no C132 . H1321 . 0.950 no C132 . H1322 . 0.950 no C132 . H1323 . 0.950 no C133 . C134 . 1.503(13) yes C133 . H1331 . 0.950 no C133 . H1332 . 0.950 no C134 . C135 . 1.490(12) yes C134 . C139 . 1.356(14) yes C135 . C136 . 1.495(12) yes C135 . O141 . 1.224(11) yes C136 . C137 . 1.315(13) yes C136 . C142 . 1.528(13) yes C137 . C138 . 1.478(14) yes C137 . H1371 . 0.950 no C138 . C139 . 1.440(14) yes C138 . O140 . 1.236(13) yes C139 . H1391 . 0.950 no C142 . C143 . 1.510(12) yes C142 . H1421 . 0.950 no C142 . H1422 . 0.950 no C143 . C144 . 1.394(12) yes C143 . C148 . 1.398(12) yes C144 . C145 . 1.390(12) yes C144 . H1441 . 0.950 no C145 . C146 . 1.391(12) yes C145 . C149 . 1.542(13) yes C146 . C147 . 1.414(12) yes C146 . H1461 . 0.950 no C147 . C148 . 1.395(12) yes C147 . C154 . 1.513(12) yes C148 . O163 . 1.393(11) yes C149 . C150 . 1.47(2) yes C149 . C151 . 1.50(2) yes C149 . C152 . 1.540(18) yes C150 . H1501 . 0.950 no C150 . H1502 . 0.950 no C150 . H1503 . 0.950 no C151 . H1511 . 0.950 no C151 . H1512 . 0.950 no C151 . H1513 . 0.950 no C152 . H1521 . 0.950 no C152 . H1522 . 0.950 no C152 . H1523 . 0.950 no O153 . C156 . 1.234(11) yes C154 . C155 . 1.487(14) yes C154 . H1541 . 0.950 no C154 . H1542 . 0.950 no C155 . C156 . 1.489(12) yes C155 . C160 . 1.353(14) yes C156 . C157 . 1.470(12) yes C157 . C158 . 1.353(14) yes C157 . C162 . 1.537(14) yes C158 . C159 . 1.436(14) yes C158 . H1581 . 0.950 no C159 . C160 . 1.443(15) yes C159 . O161 . 1.213(13) yes C160 . H1601 . 0.950 no C162 . H1621 . 0.950 no C162 . H1622 . 0.950 no O163 . C164 . 1.454(15) yes C164 . C165 . 1.510(19) yes C164 . H1641 . 0.950 no C164 . H1642 . 0.950 no C165 . O166 . 1.466(15) yes C165 . H1651 . 0.950 no C165 . H1652 . 0.950 no O166 . C167 . 1.381(12) yes C167 . C168 . 1.377(13) yes C167 . C172 . 1.386(13) yes C168 . C169 . 1.373(13) yes C168 . H1681 . 0.950 no C169 . C170 . 1.399(14) yes C169 . H1691 . 0.950 no C170 . C171 . 1.407(13) yes C170 . O173 . 1.380(12) yes C171 . C172 . 1.366(13) yes C171 . H1711 . 0.950 no C172 . H1721 . 0.950 no O173 . C174 . 1.451(15) yes C174 . C175 . 1.482(17) yes C174 . H1741 . 0.950 no C174 . H1742 . 0.950 no C175 . N176 . 1.468(14) yes C175 . H1751 . 0.950 no C175 . H1752 . 0.950 no N176 . C177 . 1.325(12) yes N176 . H1761 . 0.850 no C177 . O178 . 1.231(11) yes C202 . N203 . 1.488(13) yes C202 . H2021 . 0.950 no C202 . H2022 . 0.950 no C202 . H2023 . 0.950 no N203 . C204 . 1.334(10) yes N203 . C208 . 1.342(10) yes C204 . C205 . 1.382(10) yes C204 . H2041 . 0.950 no C205 . C206 . 1.397(11) yes C205 . C243 . 1.505(12) yes C206 . C207 . 1.364(11) yes C206 . H2061 . 0.950 no C207 . C208 . 1.366(10) yes C207 . C209 . 1.537(11) yes C208 . H2081 . 0.950 no C209 . O210 . 1.222(11) yes C209 . N211 . 1.311(12) yes N211 . C212 . 1.464(13) yes N211 . H2111 . 0.850 no C212 . C213 . 1.487(17) yes C212 . H2121 . 0.950 no C212 . H2122 . 0.950 no C213 . O214 . 1.415(14) yes C213 . H2131 . 0.950 no C213 . H2132 . 0.950 no O214 . C215 . 1.398(12) yes C215 . C216 . 1.383(14) yes C215 . C220 . 1.381(14) yes C216 . C217 . 1.381(13) yes C216 . H2161 . 0.950 no C217 . C218 . 1.395(14) yes C217 . H2171 . 0.950 no C218 . C219 . 1.382(15) yes C218 . O221 . 1.386(13) yes C219 . C220 . 1.375(14) yes C219 . H2191 . 0.950 no C220 . H2201 . 0.950 no O221 . C222 . 1.47(2) yes C222 . C223 . 1.48(2) yes C222 . H2221 . 0.950 no C222 . H2222 . 0.950 no C223 . O224 . 1.34(2) yes C223 . H2231 . 0.950 no C223 . H2232 . 0.950 no O224 . C225 . 1.40(2) yes C225 . C226 . 1.52(3) yes C225 . H2251 . 0.950 no C225 . H2252 . 0.950 no C226 . C227 . 1.29(3) yes C226 . H2261 . 0.950 no C227 . C228 . 1.48(2) yes C227 . H2271 . 0.950 no C228 . O229 . 1.419(17) yes C228 . H2281 . 0.950 no C228 . H2282 . 0.950 no O229 . C230 . 1.408(17) yes C230 . C231 . 1.543(19) yes C230 . H2301 . 0.950 no C230 . H2302 . 0.950 no C231 . O232 . 1.392(15) yes C231 . H2311 . 0.950 no C231 . H2312 . 0.950 no O232 . C233 . 1.384(12) yes C233 . C234 . 1.386(13) yes C233 . C238 . 1.392(13) yes C234 . C235 . 1.391(13) yes C234 . H2341 . 0.950 no C235 . C236 . 1.408(13) yes C235 . H2351 . 0.950 no C236 . C237 . 1.384(13) yes C236 . O239 . 1.389(11) yes C237 . C238 . 1.374(12) yes C237 . H2371 . 0.950 no C238 . H2381 . 0.950 no O239 . C240 . 1.402(14) yes C240 . C241 . 1.491(17) yes C240 . H2401 . 0.950 no C240 . H2402 . 0.950 no C241 . N242 . 1.474(13) yes C241 . H2411 . 0.950 no C241 . H2412 . 0.950 no N242 . C243 . 1.343(12) yes N242 . H2421 . 0.850 no C243 . O244 . 1.238(11) yes C301 . C302 . 1.390(11) yes C301 . C306 . 1.386(11) yes C301 . H3011 . 0.950 no C302 . C303 . 1.393(12) yes C302 . C377 . 1.501(13) yes C303 . C304 . 1.389(15) yes C303 . H3031 . 0.950 no C304 . C305 . 1.390(16) yes C304 . H3041 . 0.950 no C305 . C306 . 1.402(12) yes C305 . H3051 . 0.950 no C306 . C307 . 1.480(13) yes C307 . O308 . 1.257(12) yes C307 . N309 . 1.324(13) yes N309 . C310 . 1.485(14) yes N309 . H3091 . 0.850 no C310 . C311 . 1.503(18) yes C310 . H3101 . 0.950 no C310 . H3102 . 0.950 no C311 . O312 . 1.438(14) yes C311 . H3111 . 0.950 no C311 . H3112 . 0.950 no O312 . C313 . 1.376(12) yes C313 . C314 . 1.370(13) yes C313 . C318 . 1.406(13) yes C314 . C315 . 1.381(13) yes C314 . H3141 . 0.950 no C315 . C316 . 1.388(13) yes C315 . H3151 . 0.950 no C316 . C317 . 1.382(13) yes C316 . O319 . 1.375(12) yes C317 . C318 . 1.377(13) yes C317 . H3171 . 0.950 no C318 . H3181 . 0.950 no O319 . C320 . 1.449(15) yes C320 . C321 . 1.518(19) yes C320 . H3201 . 0.950 no C320 . H3202 . 0.950 no C321 . O322 . 1.447(14) yes C321 . H3211 . 0.950 no C321 . H3212 . 0.950 no O322 . C323 . 1.388(11) yes C323 . C324 . 1.396(12) yes C323 . C328 . 1.383(12) yes C324 . C325 . 1.399(12) yes C324 . C362 . 1.505(12) yes C325 . C326 . 1.393(12) yes C325 . H3251 . 0.950 no C326 . C327 . 1.389(12) yes C326 . C329 . 1.536(14) yes C327 . C328 . 1.394(12) yes C327 . H3271 . 0.950 no C328 . C333 . 1.508(12) yes C329 . C330 . 1.47(2) yes C329 . C331 . 1.52(2) yes C329 . C332 . 1.49(2) yes C330 . H3301 . 0.950 no C330 . H3302 . 0.950 no C330 . H3303 . 0.950 no C331 . H3311 . 0.950 no C331 . H3312 . 0.950 no C331 . H3313 . 0.950 no C332 . H3321 . 0.950 no C332 . H3322 . 0.950 no C332 . H3323 . 0.950 no C333 . C334 . 1.515(14) yes C333 . H3331 . 0.950 no C333 . H3332 . 0.950 no C334 . C335 . 1.475(12) yes C334 . C339 . 1.345(14) yes C335 . C336 . 1.479(12) yes C335 . O341 . 1.206(11) yes C336 . C337 . 1.349(14) yes C336 . C342 . 1.531(14) yes C337 . C338 . 1.461(15) yes C337 . H3371 . 0.950 no C338 . C339 . 1.481(15) yes C338 . O340 . 1.213(13) yes C339 . H3391 . 0.950 no C342 . C343 . 1.507(11) yes C342 . H3421 . 0.950 no C342 . H3422 . 0.950 no C343 . C344 . 1.408(11) yes C343 . C348 . 1.381(11) yes C344 . C345 . 1.388(11) yes C344 . H3441 . 0.950 no C345 . C346 . 1.400(11) yes C345 . C349 . 1.536(13) yes C346 . C347 . 1.402(11) yes C346 . H3461 . 0.950 no C347 . C348 . 1.405(11) yes C347 . C354 . 1.517(11) yes C348 . O363 . 1.389(10) yes C349 . C350 . 1.52(2) yes C349 . C351 . 1.424(19) yes C349 . C352 . 1.51(2) yes C350 . H3501 . 0.950 no C350 . H3502 . 0.950 no C350 . H3503 . 0.950 no C351 . H3511 . 0.950 no C351 . H3512 . 0.950 no C351 . H3513 . 0.950 no C352 . H3521 . 0.950 no C352 . H3522 . 0.950 no C352 . H3523 . 0.950 no O353 . C356 . 1.209(11) yes C354 . C355 . 1.501(13) yes C354 . H3541 . 0.950 no C354 . H3542 . 0.950 no C355 . C356 . 1.489(12) yes C355 . C360 . 1.359(14) yes C356 . C357 . 1.485(12) yes C357 . C358 . 1.334(14) yes C357 . C362 . 1.494(14) yes C358 . C359 . 1.464(15) yes C358 . H3581 . 0.950 no C359 . C360 . 1.480(14) yes C359 . O361 . 1.219(13) yes C360 . H3601 . 0.950 no C362 . H3621 . 0.950 no C362 . H3622 . 0.950 no O363 . C364 . 1.430(14) yes C364 . C365 . 1.512(17) yes C364 . H3641 . 0.950 no C364 . H3642 . 0.950 no C365 . O366 . 1.411(15) yes C365 . H3651 . 0.950 no C365 . H3652 . 0.950 no O366 . C367 . 1.397(11) yes C367 . C368 . 1.381(13) yes C367 . C372 . 1.389(13) yes C368 . C369 . 1.391(12) yes C368 . H3681 . 0.950 no C369 . C370 . 1.398(13) yes C369 . H3691 . 0.950 no C370 . C371 . 1.377(13) yes C370 . O373 . 1.369(11) yes C371 . C372 . 1.374(12) yes C371 . H3711 . 0.950 no C372 . H3721 . 0.950 no O373 . C374 . 1.437(14) yes C374 . C375 . 1.476(17) yes C374 . H3741 . 0.950 no C374 . H3742 . 0.950 no C375 . N376 . 1.452(14) yes C375 . H3751 . 0.950 no C375 . H3752 . 0.950 no N376 . C377 . 1.328(13) yes N376 . H3761 . 0.850 no C377 . O378 . 1.240(13) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N3 . C2 . H21 . 108.7 no N3 . C2 . H22 . 109.7 no H21 . C2 . H22 . 109.5 no N3 . C2 . H23 . 110.0 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no C2 . N3 . C4 . 119.2(7) yes C2 . N3 . C8 . 120.1(7) yes C4 . N3 . C8 . 120.7(6) yes N3 . C4 . C5 . 121.3(6) yes N3 . C4 . H41 . 119.5 no C5 . C4 . H41 . 119.1 no C4 . C5 . C6 . 118.5(6) yes C4 . C5 . C43 . 116.8(7) yes C6 . C5 . C43 . 124.4(7) yes C5 . C6 . C7 . 120.6(6) yes C5 . C6 . H61 . 119.9 no C7 . C6 . H61 . 119.5 no C6 . C7 . C8 . 118.1(6) yes C6 . C7 . C9 . 124.5(7) yes C8 . C7 . C9 . 117.4(7) yes C7 . C8 . N3 . 120.6(6) yes C7 . C8 . H81 . 119.4 no N3 . C8 . H81 . 119.9 no C7 . C9 . O10 . 119.0(8) yes C7 . C9 . N11 . 116.0(8) yes O10 . C9 . N11 . 124.9(9) yes C9 . N11 . C12 . 123.7(9) yes C9 . N11 . H111 . 134.3 no C12 . N11 . H111 . 101.6 no N11 . C12 . C13 . 110.1(10) yes N11 . C12 . H121 . 108.2 no C13 . C12 . H121 . 109.9 no N11 . C12 . H122 . 110.4 no C13 . C12 . H122 . 108.8 no H121 . C12 . H122 . 109.5 no C12 . C13 . O14 . 108.0(9) yes C12 . C13 . H131 . 109.1 no O14 . C13 . H131 . 109.2 no C12 . C13 . H132 . 109.9 no O14 . C13 . H132 . 111.1 no H131 . C13 . H132 . 109.5 no C13 . O14 . C15 . 118.9(9) yes O14 . C15 . C16 . 123.6(9) yes O14 . C15 . C20 . 116.1(9) yes C16 . C15 . C20 . 120.2(8) yes C15 . C16 . C17 . 119.2(7) yes C15 . C16 . H161 . 120.3 no C17 . C16 . H161 . 120.5 no C16 . C17 . C18 . 120.5(8) yes C16 . C17 . H171 . 120.1 no C18 . C17 . H171 . 119.4 no C17 . C18 . C19 . 119.4(8) yes C17 . C18 . O21 . 123.6(9) yes C19 . C18 . O21 . 117.0(9) yes C18 . C19 . C20 . 120.3(8) yes C18 . C19 . H191 . 119.6 no C20 . C19 . H191 . 120.1 no C15 . C20 . C19 . 120.2(8) yes C15 . C20 . H201 . 119.8 no C19 . C20 . H201 . 120.0 no C18 . O21 . C22 . 118.1(9) yes O21 . C22 . C23 . 108.8(11) yes O21 . C22 . H221 . 111.2 no C23 . C22 . H221 . 111.5 no O21 . C22 . H222 . 108.3 no C23 . C22 . H222 . 107.5 no H221 . C22 . H222 . 109.5 no C22 . C23 . O24 . 109.8(12) yes C22 . C23 . H231 . 107.8 no O24 . C23 . H231 . 110.9 no C22 . C23 . H232 . 110.2 no O24 . C23 . H232 . 108.8 no H231 . C23 . H232 . 109.5 no C23 . O24 . C25 . 115.5(10) yes O24 . C25 . C26 . 108.8(11) yes O24 . C25 . H251 . 110.6 no C26 . C25 . H251 . 110.2 no O24 . C25 . H252 . 108.8 no C26 . C25 . H252 . 108.9 no H251 . C25 . H252 . 109.5 no C25 . C26 . C27 . 122.9(14) yes C25 . C26 . H261 . 120.4 no C27 . C26 . H261 . 116.6 no C26 . C27 . C28 . 124.7(14) yes C26 . C27 . H271 . 117.4 no C28 . C27 . H271 . 117.8 no C27 . C28 . O29 . 115.4(12) yes C27 . C28 . H281 . 107.3 no O29 . C28 . H281 . 108.0 no C27 . C28 . H282 . 106.9 no O29 . C28 . H282 . 109.7 no H281 . C28 . H282 . 109.5 no C28 . O29 . C30 . 114.7(11) yes O29 . C30 . C31 . 108.5(11) yes O29 . C30 . H301 . 109.2 no C31 . C30 . H301 . 111.7 no O29 . C30 . H302 . 110.3 no C31 . C30 . H302 . 107.7 no H301 . C30 . H302 . 109.5 no C30 . C31 . O32 . 108.2(11) yes C30 . C31 . H311 . 107.7 no O32 . C31 . H311 . 108.3 no C30 . C31 . H312 . 111.0 no O32 . C31 . H312 . 112.0 no H311 . C31 . H312 . 109.5 no C31 . O32 . C33 . 117.0(10) yes O32 . C33 . C34 . 123.9(10) yes O32 . C33 . C38 . 117.1(10) yes C34 . C33 . C38 . 119.1(8) yes C33 . C34 . C35 . 119.2(8) yes C33 . C34 . H341 . 119.9 no C35 . C34 . H341 . 120.7 no C34 . C35 . C36 . 121.6(8) yes C34 . C35 . H351 . 119.4 no C36 . C35 . H351 . 118.8 no C35 . C36 . C37 . 118.9(8) yes C35 . C36 . O39 . 126.9(9) yes C37 . C36 . O39 . 114.2(9) yes C36 . C37 . C38 . 120.0(8) yes C36 . C37 . H371 . 120.5 no C38 . C37 . H371 . 119.4 no C37 . C38 . C33 . 120.7(8) yes C37 . C38 . H381 . 120.1 no C33 . C38 . H381 . 119.0 no C36 . O39 . C40 . 118.7(9) yes O39 . C40 . C41 . 110.0(10) yes O39 . C40 . H401 . 108.8 no C41 . C40 . H401 . 107.7 no O39 . C40 . H402 . 110.2 no C41 . C40 . H402 . 110.6 no H401 . C40 . H402 . 109.5 no C40 . C41 . N42 . 110.9(10) yes C40 . C41 . H411 . 110.2 no N42 . C41 . H411 . 109.8 no C40 . C41 . H412 . 107.8 no N42 . C41 . H412 . 108.6 no H411 . C41 . H412 . 109.5 no C41 . N42 . C43 . 121.5(9) yes C41 . N42 . H421 . 112.1 no C43 . N42 . H421 . 126.1 no C5 . C43 . N42 . 117.2(8) yes C5 . C43 . O44 . 119.6(8) yes N42 . C43 . O44 . 123.0(9) yes C102 . C101 . C106 . 121.1(7) yes C102 . C101 . H1011 . 119.3 no C106 . C101 . H1011 . 119.6 no C101 . C102 . C103 . 119.4(7) yes C101 . C102 . C177 . 124.0(8) yes C103 . C102 . C177 . 116.4(8) yes C102 . C103 . C104 . 119.5(8) yes C102 . C103 . H1031 . 120.3 no C104 . C103 . H1031 . 120.1 no C103 . C104 . C105 . 121.3(8) yes C103 . C104 . H1041 . 119.4 no C105 . C104 . H1041 . 119.2 no C104 . C105 . C106 . 120.2(8) yes C104 . C105 . H1051 . 120.0 no C106 . C105 . H1051 . 119.5 no C105 . C106 . C101 . 118.4(7) yes C105 . C106 . C107 . 118.8(8) yes C101 . C106 . C107 . 122.7(8) yes C106 . C107 . O108 . 120.3(9) yes C106 . C107 . N109 . 119.5(8) yes O108 . C107 . N109 . 120.3(9) yes C107 . N109 . C110 . 120.1(9) yes C107 . N109 . H1091 . 130.3 no C110 . N109 . H1091 . 109.2 no N109 . C110 . C111 . 110.1(10) yes N109 . C110 . H1101 . 108.8 no C111 . C110 . H1101 . 108.3 no N109 . C110 . H1102 . 110.1 no C111 . C110 . H1102 . 109.9 no H1101 . C110 . H1102 . 109.5 no C110 . C111 . O112 . 109.6(10) yes C110 . C111 . H1111 . 110.9 no O112 . C111 . H1111 . 110.8 no C110 . C111 . H1112 . 107.8 no O112 . C111 . H1112 . 108.2 no H1111 . C111 . H1112 . 109.5 no C111 . O112 . C113 . 115.9(8) yes O112 . C113 . C114 . 124.2(9) yes O112 . C113 . C118 . 117.4(9) yes C114 . C113 . C118 . 118.4(8) yes C113 . C114 . C115 . 120.1(8) yes C113 . C114 . H1141 . 119.8 no C115 . C114 . H1141 . 120.1 no C114 . C115 . C116 . 121.1(8) yes C114 . C115 . H1151 . 119.6 no C116 . C115 . H1151 . 119.3 no C115 . C116 . C117 . 119.2(8) yes C115 . C116 . O119 . 117.6(9) yes C117 . C116 . O119 . 122.9(9) yes C116 . C117 . C118 . 120.2(8) yes C116 . C117 . H1171 . 119.9 no C118 . C117 . H1171 . 119.8 no C113 . C118 . C117 . 120.5(8) yes C113 . C118 . H1181 . 119.4 no C117 . C118 . H1181 . 120.1 no C116 . O119 . C120 . 117.2(9) yes O119 . C120 . C121 . 108.5(11) yes O119 . C120 . H1201 . 110.6 no C121 . C120 . H1201 . 110.6 no O119 . C120 . H1202 . 109.3 no C121 . C120 . H1202 . 108.3 no H1201 . C120 . H1202 . 109.5 no C120 . C121 . O122 . 107.0(10) yes C120 . C121 . H1211 . 112.3 no O122 . C121 . H1211 . 111.1 no C120 . C121 . H1212 . 107.9 no O122 . C121 . H1212 . 109.0 no H1211 . C121 . H1212 . 109.5 no C121 . O122 . C123 . 113.9(8) yes O122 . C123 . C124 . 119.5(7) yes O122 . C123 . C128 . 119.0(7) yes C124 . C123 . C128 . 121.5(7) yes C123 . C124 . C125 . 118.1(7) yes C123 . C124 . C162 . 122.2(7) yes C125 . C124 . C162 . 119.5(8) yes C124 . C125 . C126 . 121.6(7) yes C124 . C125 . H1251 . 119.4 no C126 . C125 . H1251 . 119.0 no C125 . C126 . C127 . 117.8(7) yes C125 . C126 . C129 . 121.9(8) yes C127 . C126 . C129 . 120.2(8) yes C126 . C127 . C128 . 122.2(7) yes C126 . C127 . H1271 . 118.8 no C128 . C127 . H1271 . 119.0 no C127 . C128 . C123 . 118.7(7) yes C127 . C128 . C133 . 120.2(8) yes C123 . C128 . C133 . 121.1(7) yes C126 . C129 . C130 . 109.3(11) yes C126 . C129 . C131 . 110.1(12) yes C130 . C129 . C131 . 107.7(17) yes C126 . C129 . C132 . 112.7(10) yes C130 . C129 . C132 . 109.7(13) yes C131 . C129 . C132 . 107.2(15) yes C129 . C130 . H1301 . 109.8 no C129 . C130 . H1302 . 108.7 no H1301 . C130 . H1302 . 109.5 no C129 . C130 . H1303 . 109.9 no H1301 . C130 . H1303 . 109.5 no H1302 . C130 . H1303 . 109.5 no C129 . C131 . H1311 . 110.4 no C129 . C131 . H1312 . 110.5 no H1311 . C131 . H1312 . 109.5 no C129 . C131 . H1313 . 107.5 no H1311 . C131 . H1313 . 109.5 no H1312 . C131 . H1313 . 109.5 no C129 . C132 . H1321 . 108.0 no C129 . C132 . H1322 . 110.7 no H1321 . C132 . H1322 . 109.5 no C129 . C132 . H1323 . 109.7 no H1321 . C132 . H1323 . 109.5 no H1322 . C132 . H1323 . 109.5 no C128 . C133 . C134 . 114.0(9) yes C128 . C133 . H1331 . 108.8 no C134 . C133 . H1331 . 108.2 no C128 . C133 . H1332 . 107.9 no C134 . C133 . H1332 . 108.4 no H1331 . C133 . H1332 . 109.5 no C133 . C134 . C135 . 116.3(7) yes C133 . C134 . C139 . 124.1(8) yes C135 . C134 . C139 . 119.6(7) yes C134 . C135 . C136 . 119.0(6) yes C134 . C135 . O141 . 120.5(7) yes C136 . C135 . O141 . 120.4(7) yes C135 . C136 . C137 . 119.0(7) yes C135 . C136 . C142 . 116.3(7) yes C137 . C136 . C142 . 124.7(8) yes C136 . C137 . C138 . 122.1(8) yes C136 . C137 . H1371 . 119.1 no C138 . C137 . H1371 . 118.8 no C137 . C138 . C139 . 119.4(7) yes C137 . C138 . O140 . 120.3(9) yes C139 . C138 . O140 . 120.2(9) yes C138 . C139 . C134 . 120.7(8) yes C138 . C139 . H1391 . 119.8 no C134 . C139 . H1391 . 119.4 no C136 . C142 . C143 . 111.8(9) yes C136 . C142 . H1421 . 109.1 no C143 . C142 . H1421 . 108.8 no C136 . C142 . H1422 . 108.3 no C143 . C142 . H1422 . 109.4 no H1421 . C142 . H1422 . 109.5 no C142 . C143 . C144 . 120.3(8) yes C142 . C143 . C148 . 121.8(8) yes C144 . C143 . C148 . 117.9(7) yes C143 . C144 . C145 . 123.2(8) yes C143 . C144 . H1441 . 118.8 no C145 . C144 . H1441 . 118.0 no C144 . C145 . C146 . 116.6(8) yes C144 . C145 . C149 . 120.9(8) yes C146 . C145 . C149 . 122.4(8) yes C145 . C146 . C147 . 123.1(8) yes C145 . C146 . H1461 . 118.2 no C147 . C146 . H1461 . 118.7 no C146 . C147 . C148 . 117.1(7) yes C146 . C147 . C154 . 120.1(8) yes C148 . C147 . C154 . 122.7(7) yes C143 . C148 . C147 . 121.8(7) yes C143 . C148 . O163 . 118.4(7) yes C147 . C148 . O163 . 119.7(7) yes C145 . C149 . C150 . 110.4(11) yes C145 . C149 . C151 . 110.3(12) yes C150 . C149 . C151 . 113.9(18) yes C145 . C149 . C152 . 112.8(10) yes C150 . C149 . C152 . 106.4(15) yes C151 . C149 . C152 . 102.8(14) yes C149 . C150 . H1501 . 110.9 no C149 . C150 . H1502 . 110.9 no H1501 . C150 . H1502 . 109.5 no C149 . C150 . H1503 . 106.6 no H1501 . C150 . H1503 . 109.5 no H1502 . C150 . H1503 . 109.5 no C149 . C151 . H1511 . 110.5 no C149 . C151 . H1512 . 107.2 no H1511 . C151 . H1512 . 109.5 no C149 . C151 . H1513 . 110.6 no H1511 . C151 . H1513 . 109.5 no H1512 . C151 . H1513 . 109.5 no C149 . C152 . H1521 . 110.1 no C149 . C152 . H1522 . 109.0 no H1521 . C152 . H1522 . 109.5 no C149 . C152 . H1523 . 109.3 no H1521 . C152 . H1523 . 109.5 no H1522 . C152 . H1523 . 109.5 no C147 . C154 . C155 . 113.9(9) yes C147 . C154 . H1541 . 107.7 no C155 . C154 . H1541 . 108.9 no C147 . C154 . H1542 . 108.3 no C155 . C154 . H1542 . 108.6 no H1541 . C154 . H1542 . 109.5 no C154 . C155 . C156 . 117.2(7) yes C154 . C155 . C160 . 124.0(8) yes C156 . C155 . C160 . 118.8(8) yes C155 . C156 . O153 . 120.8(7) yes C155 . C156 . C157 . 118.9(7) yes O153 . C156 . C157 . 120.2(7) yes C156 . C157 . C158 . 119.1(7) yes C156 . C157 . C162 . 116.6(7) yes C158 . C157 . C162 . 124.3(8) yes C157 . C158 . C159 . 122.3(8) yes C157 . C158 . H1581 . 118.5 no C159 . C158 . H1581 . 119.2 no C158 . C159 . C160 . 118.7(8) yes C158 . C159 . O161 . 120.6(9) yes C160 . C159 . O161 . 120.6(9) yes C159 . C160 . C155 . 121.9(8) yes C159 . C160 . H1601 . 119.3 no C155 . C160 . H1601 . 118.7 no C157 . C162 . C124 . 111.0(10) yes C157 . C162 . H1621 . 109.1 no C124 . C162 . H1621 . 109.5 no C157 . C162 . H1622 . 108.6 no C124 . C162 . H1622 . 109.2 no H1621 . C162 . H1622 . 109.5 no C148 . O163 . C164 . 110.4(9) yes O163 . C164 . C165 . 106.2(11) yes O163 . C164 . H1641 . 111.4 no C165 . C164 . H1641 . 113.2 no O163 . C164 . H1642 . 109.1 no C165 . C164 . H1642 . 107.3 no H1641 . C164 . H1642 . 109.5 no C164 . C165 . O166 . 106.0(11) yes C164 . C165 . H1651 . 108.3 no O166 . C165 . H1651 . 111.8 no C164 . C165 . H1652 . 111.4 no O166 . C165 . H1652 . 109.7 no H1651 . C165 . H1652 . 109.5 no C165 . O166 . C167 . 118.7(9) yes O166 . C167 . C168 . 114.9(9) yes O166 . C167 . C172 . 125.2(9) yes C168 . C167 . C172 . 119.9(8) yes C167 . C168 . C169 . 120.9(8) yes C167 . C168 . H1681 . 119.3 no C169 . C168 . H1681 . 119.7 no C168 . C169 . C170 . 119.2(8) yes C168 . C169 . H1691 . 120.2 no C170 . C169 . H1691 . 120.6 no C169 . C170 . C171 . 119.8(8) yes C169 . C170 . O173 . 122.9(9) yes C171 . C170 . O173 . 117.2(9) yes C170 . C171 . C172 . 119.4(8) yes C170 . C171 . H1711 . 119.4 no C172 . C171 . H1711 . 121.2 no C167 . C172 . C171 . 120.7(8) yes C167 . C172 . H1721 . 119.9 no C171 . C172 . H1721 . 119.4 no C170 . O173 . C174 . 116.0(9) yes O173 . C174 . C175 . 109.3(10) yes O173 . C174 . H1741 . 108.3 no C175 . C174 . H1741 . 109.5 no O173 . C174 . H1742 . 110.9 no C175 . C174 . H1742 . 109.3 no H1741 . C174 . H1742 . 109.5 no C174 . C175 . N176 . 111.3(10) yes C174 . C175 . H1751 . 108.3 no N176 . C175 . H1751 . 108.0 no C174 . C175 . H1752 . 110.1 no N176 . C175 . H1752 . 109.7 no H1751 . C175 . H1752 . 109.5 no C175 . N176 . C177 . 121.6(9) yes C175 . N176 . H1761 . 107.4 no C177 . N176 . H1761 . 129.9 no C102 . C177 . N176 . 117.9(8) yes C102 . C177 . O178 . 121.6(9) yes N176 . C177 . O178 . 120.4(9) yes N203 . C202 . H2021 . 109.8 no N203 . C202 . H2022 . 109.3 no H2021 . C202 . H2022 . 109.5 no N203 . C202 . H2023 . 109.3 no H2021 . C202 . H2023 . 109.5 no H2022 . C202 . H2023 . 109.5 no C202 . N203 . C204 . 118.9(7) yes C202 . N203 . C208 . 119.8(7) yes C204 . N203 . C208 . 121.3(6) yes N203 . C204 . C205 . 119.8(6) yes N203 . C204 . H2041 . 120.0 no C205 . C204 . H2041 . 120.2 no C204 . C205 . C206 . 118.8(6) yes C204 . C205 . C243 . 115.9(7) yes C206 . C205 . C243 . 125.3(7) yes C205 . C206 . C207 . 120.2(7) yes C205 . C206 . H2061 . 119.9 no C207 . C206 . H2061 . 119.9 no C206 . C207 . C208 . 118.4(6) yes C206 . C207 . C209 . 125.3(7) yes C208 . C207 . C209 . 116.3(7) yes C207 . C208 . N203 . 121.6(6) yes C207 . C208 . H2081 . 119.0 no N203 . C208 . H2081 . 119.4 no C207 . C209 . O210 . 118.8(8) yes C207 . C209 . N211 . 116.3(8) yes O210 . C209 . N211 . 124.8(9) yes C209 . N211 . C212 . 124.7(9) yes C209 . N211 . H2111 . 131.1 no C212 . N211 . H2111 . 104.1 no N211 . C212 . C213 . 112.8(9) yes N211 . C212 . H2121 . 109.6 no C213 . C212 . H2121 . 108.7 no N211 . C212 . H2122 . 109.0 no C213 . C212 . H2122 . 107.2 no H2121 . C212 . H2122 . 109.5 no C212 . C213 . O214 . 108.1(9) yes C212 . C213 . H2131 . 108.6 no O214 . C213 . H2131 . 109.9 no C212 . C213 . H2132 . 110.4 no O214 . C213 . H2132 . 110.4 no H2131 . C213 . H2132 . 109.5 no C213 . O214 . C215 . 118.0(10) yes O214 . C215 . C216 . 122.2(9) yes O214 . C215 . C220 . 118.3(10) yes C216 . C215 . C220 . 119.4(8) yes C215 . C216 . C217 . 120.1(8) yes C215 . C216 . H2161 . 119.5 no C217 . C216 . H2161 . 120.4 no C216 . C217 . C218 . 120.1(8) yes C216 . C217 . H2171 . 120.2 no C218 . C217 . H2171 . 119.7 no C217 . C218 . C219 . 119.2(8) yes C217 . C218 . O221 . 124.5(11) yes C219 . C218 . O221 . 115.9(11) yes C218 . C219 . C220 . 119.7(8) yes C218 . C219 . H2191 . 119.7 no C220 . C219 . H2191 . 120.5 no C215 . C220 . C219 . 120.8(8) yes C215 . C220 . H2201 . 119.6 no C219 . C220 . H2201 . 119.5 no C218 . O221 . C222 . 118.7(12) yes O221 . C222 . C223 . 109.3(16) yes O221 . C222 . H2221 . 109.6 no C223 . C222 . H2221 . 111.4 no O221 . C222 . H2222 . 110.3 no C223 . C222 . H2222 . 106.8 no H2221 . C222 . H2222 . 109.5 no C222 . C223 . O224 . 109.6(19) yes C222 . C223 . H2231 . 109.6 no O224 . C223 . H2231 . 109.6 no C222 . C223 . H2232 . 109.3 no O224 . C223 . H2232 . 109.1 no H2231 . C223 . H2232 . 109.5 no C223 . O224 . C225 . 108.2(17) yes O224 . C225 . C226 . 104.9(18) yes O224 . C225 . H2251 . 112.6 no C226 . C225 . H2251 . 114.8 no O224 . C225 . H2252 . 107.4 no C226 . C225 . H2252 . 107.3 no H2251 . C225 . H2252 . 109.5 no C225 . C226 . C227 . 129(2) yes C225 . C226 . H2261 . 117.5 no C227 . C226 . H2261 . 112.9 no C226 . C227 . C228 . 126(2) yes C226 . C227 . H2271 . 114.3 no C228 . C227 . H2271 . 119.2 no C227 . C228 . O229 . 107.3(15) yes C227 . C228 . H2281 . 111.8 no O229 . C228 . H2281 . 109.6 no C227 . C228 . H2282 . 107.7 no O229 . C228 . H2282 . 110.8 no H2281 . C228 . H2282 . 109.5 no C228 . O229 . C230 . 112.0(12) yes O229 . C230 . C231 . 106.6(11) yes O229 . C230 . H2301 . 111.4 no C231 . C230 . H2301 . 110.9 no O229 . C230 . H2302 . 110.4 no C231 . C230 . H2302 . 108.0 no H2301 . C230 . H2302 . 109.5 no C230 . C231 . O232 . 108.6(11) yes C230 . C231 . H2311 . 107.5 no O232 . C231 . H2311 . 109.3 no C230 . C231 . H2312 . 111.3 no O232 . C231 . H2312 . 110.7 no H2311 . C231 . H2312 . 109.5 no C231 . O232 . C233 . 118.2(10) yes O232 . C233 . C234 . 123.3(9) yes O232 . C233 . C238 . 116.9(9) yes C234 . C233 . C238 . 119.8(8) yes C233 . C234 . C235 . 120.3(8) yes C233 . C234 . H2341 . 119.2 no C235 . C234 . H2341 . 120.5 no C234 . C235 . C236 . 119.2(8) yes C234 . C235 . H2351 . 120.0 no C236 . C235 . H2351 . 120.8 no C235 . C236 . C237 . 119.5(8) yes C235 . C236 . O239 . 122.2(9) yes C237 . C236 . O239 . 118.3(8) yes C236 . C237 . C238 . 120.6(8) yes C236 . C237 . H2371 . 119.8 no C238 . C237 . H2371 . 119.6 no C233 . C238 . C237 . 120.1(8) yes C233 . C238 . H2381 . 119.4 no C237 . C238 . H2381 . 120.3 no C236 . O239 . C240 . 119.6(8) yes O239 . C240 . C241 . 108.1(10) yes O239 . C240 . H2401 . 111.2 no C241 . C240 . H2401 . 110.7 no O239 . C240 . H2402 . 108.7 no C241 . C240 . H2402 . 108.6 no H2401 . C240 . H2402 . 109.5 no C240 . C241 . N242 . 111.5(10) yes C240 . C241 . H2411 . 107.7 no N242 . C241 . H2411 . 108.8 no C240 . C241 . H2412 . 110.1 no N242 . C241 . H2412 . 109.3 no H2411 . C241 . H2412 . 109.5 no C241 . N242 . C243 . 122.6(9) yes C241 . N242 . H2421 . 112.3 no C243 . N242 . H2421 . 124.9 no C205 . C243 . N242 . 119.0(8) yes C205 . C243 . O244 . 119.3(8) yes N242 . C243 . O244 . 121.6(9) yes C302 . C301 . C306 . 120.6(7) yes C302 . C301 . H3011 . 119.5 no C306 . C301 . H3011 . 119.8 no C301 . C302 . C303 . 119.7(7) yes C301 . C302 . C377 . 124.8(8) yes C303 . C302 . C377 . 115.2(8) yes C302 . C303 . C304 . 120.5(8) yes C302 . C303 . H3031 . 120.0 no C304 . C303 . H3031 . 119.5 no C303 . C304 . C305 . 119.3(9) yes C303 . C304 . H3041 . 120.5 no C305 . C304 . H3041 . 120.2 no C304 . C305 . C306 . 120.8(8) yes C304 . C305 . H3051 . 119.8 no C306 . C305 . H3051 . 119.4 no C305 . C306 . C301 . 119.0(7) yes C305 . C306 . C307 . 118.4(8) yes C301 . C306 . C307 . 122.4(8) yes C306 . C307 . O308 . 121.1(9) yes C306 . C307 . N309 . 116.8(9) yes O308 . C307 . N309 . 122.1(10) yes C307 . N309 . C310 . 119.1(9) yes C307 . N309 . H3091 . 131.2 no C310 . N309 . H3091 . 108.9 no N309 . C310 . C311 . 110.0(10) yes N309 . C310 . H3101 . 109.6 no C311 . C310 . H3101 . 110.1 no N309 . C310 . H3102 . 108.9 no C311 . C310 . H3102 . 108.9 no H3101 . C310 . H3102 . 109.5 no C310 . C311 . O312 . 105.1(9) yes C310 . C311 . H3111 . 111.8 no O312 . C311 . H3111 . 111.9 no C310 . C311 . H3112 . 109.8 no O312 . C311 . H3112 . 108.6 no H3111 . C311 . H3112 . 109.5 no C311 . O312 . C313 . 116.2(9) yes O312 . C313 . C314 . 124.9(9) yes O312 . C313 . C318 . 115.7(8) yes C314 . C313 . C318 . 119.5(8) yes C313 . C314 . C315 . 120.5(8) yes C313 . C314 . H3141 . 119.9 no C315 . C314 . H3141 . 119.6 no C314 . C315 . C316 . 120.0(8) yes C314 . C315 . H3151 . 120.9 no C316 . C315 . H3151 . 119.1 no C315 . C316 . C317 . 119.3(8) yes C315 . C316 . O319 . 116.5(9) yes C317 . C316 . O319 . 124.2(9) yes C316 . C317 . C318 . 120.9(8) yes C316 . C317 . H3171 . 119.2 no C318 . C317 . H3171 . 119.9 no C313 . C318 . C317 . 119.3(8) yes C313 . C318 . H3181 . 120.7 no C317 . C318 . H3181 . 119.9 no C316 . O319 . C320 . 118.1(9) yes O319 . C320 . C321 . 105.4(11) yes O319 . C320 . H3201 . 110.2 no C321 . C320 . H3201 . 110.6 no O319 . C320 . H3202 . 112.0 no C321 . C320 . H3202 . 109.2 no H3201 . C320 . H3202 . 109.5 no C320 . C321 . O322 . 107.1(10) yes C320 . C321 . H3211 . 108.5 no O322 . C321 . H3211 . 108.3 no C320 . C321 . H3212 . 112.7 no O322 . C321 . H3212 . 110.7 no H3211 . C321 . H3212 . 109.5 no C321 . O322 . C323 . 113.8(9) yes O322 . C323 . C324 . 119.7(7) yes O322 . C323 . C328 . 119.5(7) yes C324 . C323 . C328 . 120.8(7) yes C323 . C324 . C325 . 118.0(7) yes C323 . C324 . C362 . 122.2(8) yes C325 . C324 . C362 . 119.8(8) yes C324 . C325 . C326 . 122.8(8) yes C324 . C325 . H3251 . 119.1 no C326 . C325 . H3251 . 118.1 no C325 . C326 . C327 . 116.7(8) yes C325 . C326 . C329 . 121.0(8) yes C327 . C326 . C329 . 122.2(8) yes C326 . C327 . C328 . 122.4(8) yes C326 . C327 . H3271 . 118.3 no C328 . C327 . H3271 . 119.3 no C327 . C328 . C323 . 119.1(7) yes C327 . C328 . C333 . 118.9(8) yes C323 . C328 . C333 . 121.7(8) yes C326 . C329 . C330 . 110.5(13) yes C326 . C329 . C331 . 112.4(10) yes C330 . C329 . C331 . 106.0(14) yes C326 . C329 . C332 . 111.0(12) yes C330 . C329 . C332 . 112.1(18) yes C331 . C329 . C332 . 104.6(16) yes C329 . C330 . H3301 . 108.4 no C329 . C330 . H3302 . 110.9 no H3301 . C330 . H3302 . 109.5 no C329 . C330 . H3303 . 109.1 no H3301 . C330 . H3303 . 109.5 no H3302 . C330 . H3303 . 109.5 no C329 . C331 . H3311 . 110.4 no C329 . C331 . H3312 . 107.6 no H3311 . C331 . H3312 . 109.5 no C329 . C331 . H3313 . 110.3 no H3311 . C331 . H3313 . 109.5 no H3312 . C331 . H3313 . 109.5 no C329 . C332 . H3321 . 110.9 no C329 . C332 . H3322 . 109.1 no H3321 . C332 . H3322 . 109.5 no C329 . C332 . H3323 . 108.4 no H3321 . C332 . H3323 . 109.5 no H3322 . C332 . H3323 . 109.5 no C328 . C333 . C334 . 111.8(10) yes C328 . C333 . H3331 . 109.1 no C334 . C333 . H3331 . 108.9 no C328 . C333 . H3332 . 108.5 no C334 . C333 . H3332 . 109.1 no H3331 . C333 . H3332 . 109.5 no C333 . C334 . C335 . 116.7(8) yes C333 . C334 . C339 . 124.2(8) yes C335 . C334 . C339 . 119.2(7) yes C334 . C335 . C336 . 119.9(7) yes C334 . C335 . O341 . 120.3(7) yes C336 . C335 . O341 . 119.7(7) yes C335 . C336 . C337 . 119.0(8) yes C335 . C336 . C342 . 117.2(7) yes C337 . C336 . C342 . 123.8(8) yes C336 . C337 . C338 . 122.3(8) yes C336 . C337 . H3371 . 118.9 no C338 . C337 . H3371 . 118.8 no C337 . C338 . C339 . 117.5(8) yes C337 . C338 . O340 . 121.5(9) yes C339 . C338 . O340 . 120.9(9) yes C338 . C339 . C334 . 122.0(8) yes C338 . C339 . H3391 . 118.7 no C334 . C339 . H3391 . 119.3 no C336 . C342 . C343 . 113.5(10) yes C336 . C342 . H3421 . 108.8 no C343 . C342 . H3421 . 109.2 no C336 . C342 . H3422 . 108.3 no C343 . C342 . H3422 . 107.4 no H3421 . C342 . H3422 . 109.5 no C342 . C343 . C344 . 120.0(8) yes C342 . C343 . C348 . 121.1(7) yes C344 . C343 . C348 . 118.8(7) yes C343 . C344 . C345 . 121.7(7) yes C343 . C344 . H3441 . 119.4 no C345 . C344 . H3441 . 118.9 no C344 . C345 . C346 . 117.5(7) yes C344 . C345 . C349 . 122.7(7) yes C346 . C345 . C349 . 119.8(7) yes C345 . C346 . C347 . 122.7(7) yes C345 . C346 . H3461 . 118.2 no C347 . C346 . H3461 . 119.0 no C346 . C347 . C348 . 117.2(7) yes C346 . C347 . C354 . 120.7(8) yes C348 . C347 . C354 . 122.1(7) yes C347 . C348 . C343 . 121.8(6) yes C347 . C348 . O363 . 118.7(7) yes C343 . C348 . O363 . 119.5(7) yes C345 . C349 . C350 . 108.5(13) yes C345 . C349 . C351 . 111.7(11) yes C350 . C349 . C351 . 109.8(19) yes C345 . C349 . C352 . 112.7(11) yes C350 . C349 . C352 . 100.1(18) yes C351 . C349 . C352 . 113.2(17) yes C349 . C350 . H3501 . 110.2 no C349 . C350 . H3502 . 108.6 no H3501 . C350 . H3502 . 109.5 no C349 . C350 . H3503 . 109.7 no H3501 . C350 . H3503 . 109.5 no H3502 . C350 . H3503 . 109.5 no C349 . C351 . H3511 . 109.9 no C349 . C351 . H3512 . 108.9 no H3511 . C351 . H3512 . 109.5 no C349 . C351 . H3513 . 109.5 no H3511 . C351 . H3513 . 109.5 no H3512 . C351 . H3513 . 109.5 no C349 . C352 . H3521 . 110.6 no C349 . C352 . H3522 . 108.2 no H3521 . C352 . H3522 . 109.5 no C349 . C352 . H3523 . 109.7 no H3521 . C352 . H3523 . 109.5 no H3522 . C352 . H3523 . 109.5 no C347 . C354 . C355 . 111.7(9) yes C347 . C354 . H3541 . 108.7 no C355 . C354 . H3541 . 108.5 no C347 . C354 . H3542 . 108.8 no C355 . C354 . H3542 . 109.6 no H3541 . C354 . H3542 . 109.5 no C354 . C355 . C356 . 116.8(7) yes C354 . C355 . C360 . 123.9(8) yes C356 . C355 . C360 . 119.2(7) yes C355 . C356 . O353 . 120.2(7) yes C355 . C356 . C357 . 119.6(6) yes O353 . C356 . C357 . 120.2(7) yes C356 . C357 . C358 . 119.1(7) yes C356 . C357 . C362 . 117.6(7) yes C358 . C357 . C362 . 123.2(8) yes C357 . C358 . C359 . 122.7(8) yes C357 . C358 . H3581 . 118.7 no C359 . C358 . H3581 . 118.6 no C358 . C359 . C360 . 118.3(8) yes C358 . C359 . O361 . 120.0(9) yes C360 . C359 . O361 . 121.5(9) yes C359 . C360 . C355 . 120.9(8) yes C359 . C360 . H3601 . 119.6 no C355 . C360 . H3601 . 119.5 no C324 . C362 . C357 . 113.2(9) yes C324 . C362 . H3621 . 108.0 no C357 . C362 . H3621 . 108.3 no C324 . C362 . H3622 . 108.7 no C357 . C362 . H3622 . 109.1 no H3621 . C362 . H3622 . 109.5 no C348 . O363 . C364 . 111.8(8) yes O363 . C364 . C365 . 105.4(10) yes O363 . C364 . H3641 . 111.7 no C365 . C364 . H3641 . 109.8 no O363 . C364 . H3642 . 109.5 no C365 . C364 . H3642 . 111.0 no H3641 . C364 . H3642 . 109.5 no C364 . C365 . O366 . 108.2(10) yes C364 . C365 . H3651 . 108.7 no O366 . C365 . H3651 . 109.1 no C364 . C365 . H3652 . 111.3 no O366 . C365 . H3652 . 110.0 no H3651 . C365 . H3652 . 109.5 no C365 . O366 . C367 . 117.5(9) yes O366 . C367 . C368 . 116.3(9) yes O366 . C367 . C372 . 123.8(9) yes C368 . C367 . C372 . 119.8(8) yes C367 . C368 . C369 . 119.1(8) yes C367 . C368 . H3681 . 120.4 no C369 . C368 . H3681 . 120.5 no C368 . C369 . C370 . 120.4(8) yes C368 . C369 . H3691 . 120.2 no C370 . C369 . H3691 . 119.4 no C369 . C370 . C371 . 119.5(8) yes C369 . C370 . O373 . 124.6(9) yes C371 . C370 . O373 . 115.9(9) yes C370 . C371 . C372 . 120.0(8) yes C370 . C371 . H3711 . 119.9 no C372 . C371 . H3711 . 120.1 no C367 . C372 . C371 . 120.8(8) yes C367 . C372 . H3721 . 119.4 no C371 . C372 . H3721 . 119.8 no C370 . O373 . C374 . 117.1(8) yes O373 . C374 . C375 . 108.4(10) yes O373 . C374 . H3741 . 109.3 no C375 . C374 . H3741 . 109.7 no O373 . C374 . H3742 . 109.5 no C375 . C374 . H3742 . 110.5 no H3741 . C374 . H3742 . 109.5 no C374 . C375 . N376 . 113.0(10) yes C374 . C375 . H3751 . 108.9 no N376 . C375 . H3751 . 108.2 no C374 . C375 . H3752 . 108.3 no N376 . C375 . H3752 . 108.9 no H3751 . C375 . H3752 . 109.5 no C375 . N376 . C377 . 120.9(9) yes C375 . N376 . H3761 . 107.9 no C377 . N376 . H3761 . 131.1 no C302 . C377 . N376 . 118.3(9) yes C302 . C377 . O378 . 120.1(9) yes N376 . C377 . O378 . 121.6(10) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C2 . H22 . O122 . 177 0.95 2.37 3.320(19) yes C2 . H23 . O163 . 166 0.95 2.39 3.322(19) yes C4 . H41 . O141 . 154 0.95 2.27 3.149(19) yes C22 . H221 . O108 1_455 139 0.95 2.52 3.303(19) yes C118 . H1181 . O373 1_665 168 0.95 2.58 3.512(19) yes C202 . H2022 . O322 . 163 0.95 2.47 3.388(19) yes C202 . H2023 . O363 . 162 0.95 2.40 3.319(19) yes C204 . H2041 . O341 . 159 0.95 2.22 3.125(19) yes C217 . H2171 . O378 1_655 124 0.95 2.45 3.081(19) yes C225 . H2252 . O221 . 129 0.95 2.39 3.075(19) yes C318 . H3181 . O10 1_545 154 0.95 2.40 3.284(19) yes C371 . H3711 . O112 1_445 170 0.95 2.54 3.476(19) yes #===END #============================================================================== data_5Cl _database_code_depnum_ccdc_archive 'CCDC 809245' #TrackingRef '- CrystallographicData.cif' #============================================================================== _audit_creation_date 10-07-16 _audit_creation_method CRYSTALS_ver_14.07 _oxford_structure_analysis_title 011NGW10 _chemical_name_systematic . _chemical_melting_point . # start Validation Reply Form _vrf_PLAT241_5Cl ; PROBLEM: Check High Ueq as Compared to Neighbors for C128 RESPONSE: C127, C128, and O129 are part of a poorly defined polyether chain. Attempts were made to model this as disorder over a number of sites, however even with the use of copious restraints a stable refinement could not be obtained. ; _vrf_PLAT242_5Cl ; PROBLEM: Check Low Ueq as Compared to Neighbors for C29 RESPONSE: C29 is the pivotal atom in a tert-butyl group and hence the rotational vibrations of the three terminal atoms do not result in a large Ueq for the central atom. ; # end Validation Reply Form _cell_length_a 12.2168(13) _cell_length_b 24.953(3) _cell_length_c 31.028(3) _cell_angle_alpha 90 _cell_angle_beta 97.6220(10) _cell_angle_gamma 90 _cell_volume 9375.1(17) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall 'P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C102 H110 Cl1 N5 O22 # Dc = 1.27 Fooo = 3800.00 Mu = 1.17 M = 1793.47 # Found Formula = C102 H110 Cl1 N5 O22 # Dc = 1.27 FOOO = 3800.00 Mu = 1.17 M = 1793.47 _chemical_formula_sum 'C102 H110 Cl1 N5 O22' _chemical_formula_moiety 'C64 H64 N2 O12, C38 H42 N3 O8, 2(H2 O), Cl' _chemical_compound_source synthesized _chemical_formula_weight 1793.47 _cell_measurement_reflns_used 16648 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 31.6 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_min 0.01 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_max 0.08 _exptl_crystal_density_diffrn 1.271 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 3800 _exptl_absorpt_coefficient_mu 0.117 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_process_details ; CrystalClear (Rigaku, 1997--2002) ; _exptl_absorpt_correction_T_min 0.317 _exptl_absorpt_correction_T_max 1.0000 _diffrn_measurement_device_type ; Serial ; _diffrn_measurement_device ; Serial ; _diffrn_radiation_monochromator 'Si(1 1 1) double-crystal monochromator' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68890 _diffrn_measurement_method \w-scans # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'CrystalClear (Rigaku, 1997--2002)' _computing_cell_refinement 'CrystalClear (Rigaku, 1997--2002)' _computing_data_reduction 'CrystalClear (Rigaku, 1997--2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 107830 _reflns_number_total 30792 _diffrn_reflns_av_R_equivalents 0.149 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 30792 # Theoretical number of reflections is about 28594 _diffrn_reflns_theta_min 1.9 _diffrn_reflns_theta_max 31.6 _diffrn_measured_fraction_theta_max 0.875 _diffrn_reflns_theta_full 25.019 _diffrn_measured_fraction_theta_full 0.978 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -37 _reflns_limit_k_max 37 _reflns_limit_l_min -47 _reflns_limit_l_max 47 _oxford_diffrn_Wilson_B_factor 3.06 _oxford_diffrn_Wilson_scale 11.11 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.03 _refine_diff_density_max 1.33 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 14003 _refine_ls_number_restraints 78 _refine_ls_number_parameters 1171 _oxford_refine_ls_R_factor_ref 0.1268 _refine_ls_wR_factor_ref 0.1927 _refine_ls_goodness_of_fit_ref 1.0548 _refine_ls_shift/su_max 0.0004240 _refine_ls_shift/su_mean 0.0000409 # The values computed from all data _oxford_reflns_number_all 14003 _refine_ls_R_factor_all 0.1268 _refine_ls_wR_factor_all 0.1927 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 9810 _refine_ls_R_factor_gt 0.0971 _refine_ls_wR_factor_gt 0.1680 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 30.8 38.5 12.2 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. CrystalClear: An Integrated Program for the Collection and Processing of Area Detector Data, Rigaku Corporation, 1997--2002. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C 0.4520(4) 0.7329(2) 0.34541(17) 0.0529 1.0000 Uani . . . . . . . Cl1 Cl 0.60973(12) 0.57702(6) 0.33729(4) 0.0574 1.0000 Uani . . . . . . . C2 C 0.5453(5) 0.7172(2) 0.32729(15) 0.0542 1.0000 Uani . . . . . . . C3 C 0.5762(5) 0.7445(2) 0.29129(16) 0.0554 1.0000 Uani . . . . . . . C4 C 0.5111(5) 0.7858(2) 0.27291(18) 0.0673 1.0000 Uani . . . . . . . C5 C 0.4173(5) 0.8013(3) 0.2911(2) 0.0733 1.0000 Uani . . . . . . . C6 C 0.3893(5) 0.7751(2) 0.32714(18) 0.0633 1.0000 Uani . . . . . . . C7 C 0.4192(4) 0.7065(2) 0.38548(17) 0.0550 1.0000 Uani . . . . . . . O8 O 0.3523(3) 0.72895(17) 0.40655(13) 0.0699 1.0000 Uani . . . . . . . N9 N 0.4650(3) 0.65949(17) 0.39768(12) 0.0484 1.0000 Uani . . . . . . . C10 C 0.4285(4) 0.6306(2) 0.43455(16) 0.0548 1.0000 Uani . . . . . . . C11 C 0.4618(4) 0.5731(2) 0.43547(16) 0.0511 1.0000 Uani . . . . . . . O12 O 0.5776(3) 0.56872(14) 0.45304(10) 0.0493 1.0000 Uani . . . . . . . C13 C 0.6179(4) 0.5173(2) 0.45837(14) 0.0452 1.0000 Uani . . . . . . . C14 C 0.7186(4) 0.5106(2) 0.48455(14) 0.0451 1.0000 Uani . . . . . . . C15 C 0.7649(4) 0.4612(2) 0.49207(14) 0.0467 1.0000 Uani . . . . . . . C16 C 0.7120(4) 0.4161(2) 0.47317(15) 0.0458 1.0000 Uani . . . . . . . C17 C 0.6119(4) 0.4221(2) 0.44631(15) 0.0487 1.0000 Uani . . . . . . . C18 C 0.5659(4) 0.4720(2) 0.43879(15) 0.0487 1.0000 Uani . . . . . . . O19 O 0.7491(3) 0.36411(15) 0.47862(11) 0.0574 1.0000 Uani . . . . . . . C20 C 0.8399(4) 0.3533(2) 0.51159(16) 0.0535 1.0000 Uani . . . . . . . C21 C 0.8405(5) 0.2951(2) 0.52016(16) 0.0590 1.0000 Uani . . . . . . . H21 H 0.5882 0.6877 0.3392 0.0671 1.0000 Uiso R . . . . . . O22 O 0.8609(3) 0.26659(14) 0.48148(10) 0.0520 1.0000 Uani . . . . . . . C23 C 0.8339(4) 0.2130(2) 0.48215(15) 0.0503 1.0000 Uani . . . . . . . C24 C 0.9127(4) 0.1754(2) 0.49731(15) 0.0502 1.0000 Uani . . . . . . . C25 C 0.8817(5) 0.1216(2) 0.49950(16) 0.0576 1.0000 Uani . . . . . . . C26 C 0.7722(5) 0.1044(2) 0.48690(17) 0.0587 1.0000 Uani . . . . . . . C27 C 0.6980(5) 0.1434(2) 0.47020(16) 0.0585 1.0000 Uani . . . . . . . C28 C 0.7247(4) 0.1969(2) 0.46701(16) 0.0538 1.0000 Uani . . . . . . . C29 C 0.7369(6) 0.0470(3) 0.4931(2) 0.0720 1.0000 Uani . . . . . . . C30 C 0.8293(8) 0.0122(3) 0.5123(5) 0.1842 1.0000 Uani . . . . . . . C31 C 0.6818(9) 0.0230(3) 0.4499(3) 0.1373 1.0000 Uani . . . . . . . C32 C 0.6440(7) 0.0468(3) 0.5227(2) 0.1116 1.0000 Uani . . . . . . . C33 C 0.6389(5) 0.2364(3) 0.44618(16) 0.0618 1.0000 Uani . . . . . . . C34 C 0.6007(4) 0.2204(2) 0.39980(17) 0.0584 1.0000 Uani . . . . . . . C35 C 0.5044(5) 0.1970(3) 0.3863(2) 0.0750 1.0000 Uani . . . . . . . C36 C 0.4759(5) 0.1760(3) 0.34150(19) 0.0714 1.0000 Uani . . . . . . . C37 C 0.5552(5) 0.1856(3) 0.31082(18) 0.0672 1.0000 Uani . . . . . . . C38 C 0.6511(5) 0.2104(2) 0.32222(16) 0.0587 1.0000 Uani . . . . . . . C39 C 0.6788(5) 0.2307(2) 0.36734(16) 0.0538 1.0000 Uani . . . . . . . O40 O 0.7650(3) 0.25527(16) 0.37863(11) 0.0622 1.0000 Uani . . . . . . . O41 O 0.3923(4) 0.1499(2) 0.33078(15) 0.0988 1.0000 Uani . . . . . . . H41 H 0.5303 0.8037 0.2479 0.0805 1.0000 Uiso R . . . . . . C42 C 0.7376(4) 0.2182(2) 0.29272(16) 0.0598 1.0000 Uani . . . . . . . C43 C 0.8366(5) 0.1827(2) 0.30720(15) 0.0546 1.0000 Uani . . . . . . . C44 C 0.8223(5) 0.1280(2) 0.31100(16) 0.0589 1.0000 Uani . . . . . . . C45 C 0.9080(5) 0.0939(2) 0.32732(16) 0.0590 1.0000 Uani . . . . . . . C46 C 1.0104(5) 0.1175(2) 0.34070(16) 0.0569 1.0000 Uani . . . . . . . C47 C 1.0287(5) 0.1720(2) 0.33792(16) 0.0555 1.0000 Uani . . . . . . . C48 C 0.9410(5) 0.2048(2) 0.31970(15) 0.0538 1.0000 Uani . . . . . . . C49 C 0.8908(5) 0.0339(3) 0.33251(18) 0.0682 1.0000 Uani . . . . . . . C50 C 0.7686(7) 0.0190(3) 0.3304(3) 0.1212 1.0000 Uani . . . . . . . C51 C 0.9315(8) 0.0041(3) 0.2957(3) 0.1236 1.0000 Uani . . . . . . . H51 H 0.3723 0.8296 0.2782 0.0882 1.0000 Uiso R . . . . . . C52 C 0.9448(8) 0.0138(4) 0.3769(2) 0.1299 1.0000 Uani . . . . . . . C53 C 1.1382(4) 0.1949(3) 0.35774(16) 0.0622 1.0000 Uani . . . . . . . C54 C 1.1672(4) 0.1753(2) 0.40381(17) 0.0552 1.0000 Uani . . . . . . . C55 C 1.2520(4) 0.1432(2) 0.41747(18) 0.0619 1.0000 Uani . . . . . . . C56 C 1.2767(5) 0.1265(2) 0.4631(2) 0.0651 1.0000 Uani . . . . . . . C57 C 1.1988(5) 0.1414(2) 0.49324(17) 0.0589 1.0000 Uani . . . . . . . C58 C 1.1120(4) 0.1727(2) 0.48079(16) 0.0500 1.0000 Uani . . . . . . . C59 C 1.0930(4) 0.1927(2) 0.43552(16) 0.0501 1.0000 Uani . . . . . . . O60 O 1.3624(3) 0.10103(19) 0.47584(15) 0.0838 1.0000 Uani . . . . . . . O61 O 1.0184(3) 0.22455(16) 0.42430(11) 0.0597 1.0000 Uani . . . . . . . H61 H 0.3265 0.7866 0.3398 0.0805 1.0000 Uiso R . . . . . . O62 O 0.9561(3) 0.25969(15) 0.31663(10) 0.0577 1.0000 Uani . . . . . . . C63 C 0.9768(6) 0.2768(3) 0.27384(17) 0.0702 1.0000 Uani . . . . . . . C64 C 0.9205(5) 0.3293(2) 0.26290(17) 0.0674 1.0000 Uani . . . . . . . O65 O 0.9751(3) 0.37053(16) 0.28772(12) 0.0661 1.0000 Uani . . . . . . . C66 C 0.9300(5) 0.4213(2) 0.28274(16) 0.0534 1.0000 Uani . . . . . . . C67 C 0.9922(5) 0.4624(2) 0.30356(16) 0.0581 1.0000 Uani . . . . . . . C68 C 0.9553(5) 0.5146(2) 0.30037(17) 0.0590 1.0000 Uani . . . . . . . C69 C 0.8555(5) 0.5263(2) 0.27562(16) 0.0547 1.0000 Uani . . . . . . . C70 C 0.7927(5) 0.4851(2) 0.25506(16) 0.0581 1.0000 Uani . . . . . . . C71 C 0.8292(5) 0.4331(2) 0.25840(16) 0.0573 1.0000 Uani . . . . . . . O72 O 0.8141(3) 0.57738(17) 0.26747(12) 0.0656 1.0000 Uani . . . . . . . C73 C 0.8822(5) 0.6206(2) 0.28251(19) 0.0650 1.0000 Uani . . . . . . . C74 C 0.8283(6) 0.6705(3) 0.2635(2) 0.0752 1.0000 Uani . . . . . . . N75 N 0.7262(4) 0.68334(19) 0.28122(13) 0.0598 1.0000 Uani . . . . . . . C76 C 0.6788(5) 0.7314(2) 0.27280(16) 0.0628 1.0000 Uani . . . . . . . O77 O 0.7242(4) 0.76515(17) 0.25182(14) 0.0821 1.0000 Uani . . . . . . . H91 H 0.5179 0.6455 0.3834 0.0603 1.0000 Uiso R . . . . . . C101 C 1.1606(6) 0.3607(3) 0.3848(2) 0.0858 1.0000 Uani . . . . . . . H101 H 0.4607 0.6470 0.4608 0.0682 1.0000 Uiso R . . . . . . C102 C 1.2778(7) 0.3713(3) 0.3978(3) 0.1136 1.0000 Uani . . . . . . . H102 H 0.3504 0.6331 0.4323 0.0682 1.0000 Uiso R . . . . . . C103 C 1.3199(6) 0.3647(3) 0.4413(3) 0.0974 1.0000 Uani . . . . . . . C104 C 1.2579(6) 0.3481(3) 0.4715(3) 0.0926 1.0000 Uani . . . . . . . C105 C 1.1496(6) 0.3385(2) 0.4597(2) 0.0719 1.0000 Uani . . . . . . . C106 C 1.1000(5) 0.3455(2) 0.41715(17) 0.0562 1.0000 Uani . . . . . . . C107 C 0.9805(5) 0.3337(2) 0.40622(17) 0.0581 1.0000 Uani . . . . . . . N108 N 0.9110(4) 0.38236(18) 0.39399(12) 0.0515 1.0000 Uani . . . . . . . C109 C 0.8167(5) 0.3744(2) 0.36711(16) 0.0539 1.0000 Uani . . . . . . . C110 C 0.7456(4) 0.4156(2) 0.35483(15) 0.0502 1.0000 Uani . . . . . . . C111 C 0.7716(4) 0.4666(2) 0.37049(14) 0.0479 1.0000 Uani . . . . . . . H111 H 0.4187 0.5532 0.4532 0.0629 1.0000 Uiso R . . . . . . C112 C 0.8705(4) 0.4749(2) 0.39786(14) 0.0459 1.0000 Uani . . . . . . . H112 H 0.4507 0.5594 0.4067 0.0629 1.0000 Uiso R . . . . . . C113 C 0.9376(4) 0.4314(2) 0.40989(15) 0.0501 1.0000 Uani . . . . . . . C114 C 0.6428(5) 0.4004(2) 0.32559(17) 0.0598 1.0000 Uani . . . . . . . O115 O 0.6324(4) 0.35490(18) 0.31060(14) 0.0831 1.0000 Uani . . . . . . . N116 N 0.5674(4) 0.4379(2) 0.31624(14) 0.0608 1.0000 Uani . . . . . . . C117 C 0.4640(5) 0.4258(3) 0.28741(19) 0.0747 1.0000 Uani . . . . . . . C118 C 0.3904(5) 0.4725(3) 0.28470(18) 0.0701 1.0000 Uani . . . . . . . O119 O 0.3528(3) 0.47900(18) 0.32684(12) 0.0701 1.0000 Uani . . . . . . . C120 C 0.2927(4) 0.5244(2) 0.33259(17) 0.0583 1.0000 Uani . . . . . . . C121 C 0.2868(5) 0.5694(3) 0.30707(18) 0.0684 1.0000 Uani . . . . . . . C122 C 0.2267(5) 0.6138(3) 0.31683(18) 0.0669 1.0000 Uani . . . . . . . C123 C 0.1697(5) 0.6123(2) 0.35279(16) 0.0577 1.0000 Uani . . . . . . . C124 C 0.1757(5) 0.5666(2) 0.37816(17) 0.0613 1.0000 Uani . . . . . . . C125 C 0.2343(4) 0.5228(2) 0.36872(16) 0.0585 1.0000 Uani . . . . . . . O126 O 0.1102(4) 0.65423(19) 0.36518(13) 0.0833 1.0000 Uani . U . . . . . C127 C 0.1123(5) 0.7036(2) 0.34252(19) 0.0718 1.0000 Uani D U . . . . . C128 C 0.0586(9) 0.7468(3) 0.3662(2) 0.1674 1.0000 Uani D U . . 1 . . O129 O 0.0463(4) 0.7917(2) 0.34086(13) 0.1002 1.0000 Uani D U . . 1 . . C130 C 0.0612(8) 0.8403(3) 0.3687(3) 0.1647 1.0000 Uani D U . . 1 . . C131 C 0.1712(8) 0.8582(3) 0.3714(3) 0.1646 1.0000 Uani D U . . 1 . . C132 C 0.1951(7) 0.9043(4) 0.3533(2) 0.1718 1.0000 Uani D U . . 1 . . C133 C 0.3021(9) 0.9310(5) 0.3673(2) 0.1943 1.0000 Uani D U . . 1 . . O134 O 0.3626(4) 0.9370(2) 0.33095(16) 0.1229 1.0000 Uani D U . . 1 . . C135 C 0.4661(7) 0.9612(2) 0.3457(3) 0.1465 1.0000 Uani D U . . 1 . . C136 C 0.5540(6) 0.9184(3) 0.3516(3) 0.1252 1.0000 Uani D U . . . . . O137 O 0.5376(5) 0.8850(2) 0.38723(18) 0.1132 1.0000 Uani . . . . . . . C138 C 0.6093(7) 0.8427(3) 0.3963(3) 0.0905 1.0000 Uani . . . . . . . C139 C 0.6993(8) 0.8341(3) 0.3747(3) 0.0974 1.0000 Uani . . . . . . . C140 C 0.7705(6) 0.7894(3) 0.3846(2) 0.0924 1.0000 Uani . . . . . . . C141 C 0.7490(6) 0.7557(2) 0.4179(2) 0.0751 1.0000 Uani . . . . . . . H141 H 0.7558 0.5414 0.4973 0.0577 1.0000 Uiso R . . . . . . C142 C 0.6566(7) 0.7653(3) 0.4399(2) 0.0854 1.0000 Uani . . . . . . . C143 C 0.5888(6) 0.8084(3) 0.4287(2) 0.0895 1.0000 Uani . . . . . . . O144 O 0.8194(4) 0.71298(16) 0.43054(14) 0.0791 1.0000 Uani . . . . . . . C145 C 0.7876(5) 0.6643(2) 0.40881(18) 0.0651 1.0000 Uani . . . . . . . C146 C 0.8754(5) 0.6234(2) 0.42309(17) 0.0582 1.0000 Uani . . . . . . . N147 N 0.8469(3) 0.57173(17) 0.40371(12) 0.0496 1.0000 Uani . . . . . . . C148 C 0.9067(4) 0.5279(2) 0.41695(15) 0.0492 1.0000 Uani . . . . . . . O149 O 0.9920(3) 0.53114(15) 0.44352(11) 0.0590 1.0000 Uani . . . . . . . C149 C 1.0328(4) 0.1914(2) 0.51110(15) 0.0538 1.0000 Uani . . . . . . . H151 H 0.8333 0.4573 0.5103 0.0591 1.0000 Uiso R . . . . . . H171 H 0.5762 0.3913 0.4331 0.0598 1.0000 Uiso R . . . . . . H181 H 0.4979 0.4759 0.4203 0.0620 1.0000 Uiso R . . . . . . O201 O 0.2102(7) 0.3720(3) 0.2371(3) 0.2008 1.0000 Uani . . . . . . . H2010 H 0.8317 0.3731 0.5371 0.0683 1.0000 Uiso . . . . . . . H201 H 0.1511 0.3709 0.2504 0.2190 1.0000 Uiso R . . . . . . H2020 H 0.9072 0.3632 0.5015 0.0683 1.0000 Uiso . . . . . . . H202 H 0.2295 0.3386 0.2412 0.2190 1.0000 Uiso R . . . . . . H211 H 0.8957 0.2863 0.5436 0.0750 1.0000 Uiso R . . . . . . H212 H 0.7701 0.2851 0.5273 0.0750 1.0000 Uiso R . . . . . . H251 H 0.9360 0.0959 0.5102 0.0735 1.0000 Uiso R . . . . . . H271 H 0.6241 0.1328 0.4606 0.0716 1.0000 Uiso R . . . . . . O301 O 0.5367(4) 0.5691(2) 0.23388(14) 0.1027 1.0000 Uani . . . . . . . H3010 H 0.8044 -0.0237 0.5158 0.2104 1.0000 Uiso . . . . . . . H301 H 0.5571 0.5718 0.2612 0.1165 1.0000 Uiso R . . . . . . H3020 H 0.8571 0.0263 0.5401 0.2104 1.0000 Uiso . . . . . . . H302 H 0.5577 0.5924 0.2158 0.1165 1.0000 Uiso R . . . . . . H303 H 0.8859 0.0123 0.4940 0.2104 1.0000 Uiso R . . . . . . H311 H 0.6603 -0.0130 0.4543 0.1611 1.0000 Uiso R . . . . . . H312 H 0.7309 0.0239 0.4286 0.1611 1.0000 Uiso R . . . . . . H313 H 0.6182 0.0439 0.4403 0.1611 1.0000 Uiso R . . . . . . H321 H 0.6200 0.0113 0.5271 0.1309 1.0000 Uiso R . . . . . . H322 H 0.6705 0.0626 0.5500 0.1309 1.0000 Uiso R . . . . . . H323 H 0.5840 0.0673 0.5087 0.1309 1.0000 Uiso R . . . . . . H331 H 0.6711 0.2711 0.4466 0.0742 1.0000 Uiso R . . . . . . H332 H 0.5775 0.2370 0.4620 0.0742 1.0000 Uiso R . . . . . . H351 H 0.4519 0.1938 0.4062 0.0919 1.0000 Uiso R . . . . . . H371 H 0.5376 0.1733 0.2818 0.0800 1.0000 Uiso R . . . . . . H421 H 0.7604 0.2546 0.2940 0.0758 1.0000 Uiso R . . . . . . H422 H 0.7077 0.2094 0.2637 0.0758 1.0000 Uiso R . . . . . . H441 H 0.7511 0.1133 0.3022 0.0708 1.0000 Uiso R . . . . . . H461 H 1.0702 0.0950 0.3520 0.0719 1.0000 Uiso R . . . . . . H501 H 0.7619 -0.0187 0.3336 0.1396 1.0000 Uiso R . . . . . . H502 H 0.7367 0.0367 0.3528 0.1396 1.0000 Uiso R . . . . . . H503 H 0.7313 0.0296 0.3029 0.1396 1.0000 Uiso R . . . . . . H511 H 0.9205 -0.0333 0.2989 0.1449 1.0000 Uiso R . . . . . . H512 H 1.0080 0.0112 0.2959 0.1449 1.0000 Uiso R . . . . . . H513 H 0.8922 0.0158 0.2689 0.1449 1.0000 Uiso R . . . . . . H521 H 0.9334 -0.0237 0.3796 0.1521 1.0000 Uiso R . . . . . . H522 H 1.0217 0.0210 0.3794 0.1521 1.0000 Uiso R . . . . . . H523 H 0.9139 0.0322 0.3992 0.1521 1.0000 Uiso R . . . . . . H531 H 1.1316 0.2328 0.3580 0.0787 1.0000 Uiso R . . . . . . H532 H 1.1944 0.1850 0.3408 0.0787 1.0000 Uiso R . . . . . . H551 H 1.2969 0.1303 0.3969 0.0784 1.0000 Uiso R . . . . . . H571 H 1.2107 0.1287 0.5224 0.0730 1.0000 Uiso R . . . . . . H631 H 1.0539 0.2808 0.2734 0.0855 1.0000 Uiso R . . . . . . H632 H 0.9487 0.2505 0.2531 0.0855 1.0000 Uiso R . . . . . . H641 H 0.9201 0.3371 0.2329 0.0825 1.0000 Uiso R . . . . . . H642 H 0.8467 0.3272 0.2693 0.0825 1.0000 Uiso R . . . . . . H671 H 1.0609 0.4541 0.3203 0.0735 1.0000 Uiso R . . . . . . H681 H 0.9980 0.5426 0.3149 0.0760 1.0000 Uiso R . . . . . . H701 H 0.7237 0.4933 0.2385 0.0725 1.0000 Uiso R . . . . . . H711 H 0.7859 0.4052 0.2441 0.0733 1.0000 Uiso R . . . . . . H731 H 0.8890 0.6224 0.3133 0.0789 1.0000 Uiso R . . . . . . H732 H 0.9532 0.6162 0.2737 0.0789 1.0000 Uiso R . . . . . . H741 H 0.8779 0.6997 0.2693 0.0924 1.0000 Uiso R . . . . . . H742 H 0.8117 0.6657 0.2329 0.0924 1.0000 Uiso R . . . . . . H751 H 0.6956 0.6593 0.2976 0.0716 1.0000 Uiso R . . . . . . H1011 H 1.1271 0.3638 0.3555 0.1051 1.0000 Uiso R . . . . . . H1021 H 1.3239 0.3824 0.3771 0.1351 1.0000 Uiso R . . . . . . H1031 H 1.3959 0.3720 0.4500 0.1173 1.0000 Uiso R . . . . . . H1041 H 1.2898 0.3438 0.5009 0.1103 1.0000 Uiso R . . . . . . H1051 H 1.1055 0.3261 0.4807 0.0866 1.0000 Uiso R . . . . . . H1071 H 0.9558 0.3177 0.4310 0.0716 1.0000 Uiso R . . . . . . H1072 H 0.9711 0.3092 0.3826 0.0716 1.0000 Uiso R . . . . . . H1091 H 0.7993 0.3395 0.3561 0.0664 1.0000 Uiso R . . . . . . H1111 H 0.7231 0.4958 0.3626 0.0603 1.0000 Uiso R . . . . . . H1131 H 1.0034 0.4364 0.4295 0.0641 1.0000 Uiso R . . . . . . H1161 H 0.5790 0.4710 0.3274 0.0744 1.0000 Uiso R . . . . . . H1171 H 0.4282 0.3966 0.2994 0.0943 1.0000 Uiso R . . . . . . H1172 H 0.4807 0.4163 0.2593 0.0943 1.0000 Uiso R . . . . . . H1181 H 0.4312 0.5034 0.2785 0.0881 1.0000 Uiso R . . . . . . H1182 H 0.3293 0.4680 0.2626 0.0881 1.0000 Uiso R . . . . . . H1211 H 0.3257 0.5704 0.2825 0.0839 1.0000 Uiso R . . . . . . H1221 H 0.2231 0.6449 0.2990 0.0829 1.0000 Uiso R . . . . . . H1241 H 0.1383 0.5663 0.4031 0.0748 1.0000 Uiso R . . . . . . H1251 H 0.2352 0.4913 0.3860 0.0726 1.0000 Uiso R . . . . . . H1271 H 0.1868 0.7129 0.3405 0.0881 1.0000 Uiso R . . . . . . H1272 H 0.0729 0.7001 0.3141 0.0881 1.0000 Uiso R . . . . . . H1281 H 0.1054 0.7551 0.3923 0.1838 1.0000 Uiso R . . . 1 . . H1282 H -0.0108 0.7346 0.3730 0.1838 1.0000 Uiso R . . . 1 . . H1301 H 0.0127 0.8674 0.3559 0.1943 1.0000 Uiso R . . . 1 . . H1302 H 0.0430 0.8319 0.3968 0.1943 1.0000 Uiso R . . . 1 . . H1311 H 0.2285 0.8379 0.3874 0.2036 1.0000 Uiso R . . . 1 . . H1321 H 0.1443 0.9193 0.3307 0.2095 1.0000 Uiso R . . . 1 . . H1331 H 0.2879 0.9655 0.3782 0.2258 1.0000 Uiso R . . . 1 . . H1332 H 0.3435 0.9105 0.3896 0.2258 1.0000 Uiso R . . . 1 . . H1351 H 0.4632 0.9775 0.3732 0.1707 1.0000 Uiso R . . . 1 . . H1352 H 0.4824 0.9876 0.3255 0.1707 1.0000 Uiso R . . . 1 . . H1361 H 0.6250 0.9344 0.3571 0.1493 1.0000 Uiso R . . . . . . H1362 H 0.5491 0.8977 0.3257 0.1493 1.0000 Uiso R . . . . . . H1391 H 0.7133 0.8586 0.3526 0.1184 1.0000 Uiso R . . . . . . H1401 H 0.8309 0.7818 0.3691 0.1160 1.0000 Uiso R . . . . . . H1421 H 0.6428 0.7416 0.4626 0.1043 1.0000 Uiso R . . . . . . H1431 H 0.5261 0.8150 0.4431 0.1114 1.0000 Uiso R . . . . . . H1451 H 0.7191 0.6525 0.4168 0.0822 1.0000 Uiso R . . . . . . H1452 H 0.7805 0.6691 0.3782 0.0822 1.0000 Uiso R . . . . . . H1461 H 0.8840 0.6200 0.4539 0.0747 1.0000 Uiso R . . . . . . H1462 H 0.9430 0.6351 0.4142 0.0747 1.0000 Uiso R . . . . . . H1471 H 0.7889 0.5687 0.3827 0.0611 1.0000 Uiso R . . . . . . H1491 H 1.0564 0.1772 0.5392 0.0665 1.0000 Uiso R . . . . . . H1492 H 1.0359 0.2294 0.5122 0.0665 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.048(3) 0.057(3) 0.049(3) -0.001(3) -0.012(2) -0.008(3) Cl1 0.0645(9) 0.0659(9) 0.0402(7) -0.0004(6) 0.0012(6) -0.0026(7) C2 0.063(4) 0.058(3) 0.038(3) 0.006(2) -0.010(2) -0.009(3) C3 0.063(4) 0.059(3) 0.040(3) 0.010(3) -0.007(3) -0.007(3) C4 0.082(4) 0.068(4) 0.046(3) 0.020(3) -0.013(3) -0.007(3) C5 0.066(4) 0.073(4) 0.073(4) 0.023(3) -0.019(3) -0.004(3) C6 0.056(3) 0.069(4) 0.060(3) 0.013(3) -0.009(3) 0.000(3) C7 0.045(3) 0.071(4) 0.044(3) 0.008(3) -0.012(2) -0.008(3) O8 0.068(3) 0.082(3) 0.062(2) 0.010(2) 0.016(2) 0.011(2) N9 0.042(2) 0.064(3) 0.038(2) 0.008(2) 0.0021(18) 0.001(2) C10 0.049(3) 0.072(4) 0.043(3) 0.009(3) 0.002(2) -0.002(3) C11 0.043(3) 0.068(4) 0.040(3) 0.009(3) 0.001(2) -0.004(3) O12 0.0431(19) 0.061(2) 0.0408(18) 0.0034(16) -0.0044(15) -0.0029(17) C13 0.046(3) 0.060(3) 0.028(2) 0.007(2) 0.002(2) -0.002(2) C14 0.041(3) 0.061(3) 0.032(2) 0.003(2) 0.001(2) -0.011(2) C15 0.045(3) 0.064(3) 0.029(2) -0.001(2) -0.001(2) -0.007(3) C16 0.046(3) 0.058(3) 0.033(2) 0.000(2) 0.004(2) 0.003(2) C17 0.049(3) 0.059(3) 0.038(3) -0.003(2) 0.004(2) -0.008(3) C18 0.042(3) 0.070(4) 0.033(3) 0.002(2) 0.001(2) -0.005(3) O19 0.056(2) 0.067(3) 0.045(2) -0.0025(18) -0.0089(17) 0.0019(19) C20 0.053(3) 0.067(4) 0.039(3) -0.004(3) -0.001(2) 0.003(3) C21 0.075(4) 0.067(4) 0.035(3) -0.006(3) 0.007(3) 0.002(3) O22 0.059(2) 0.058(2) 0.0385(18) -0.0066(16) 0.0050(16) -0.0058(18) C23 0.059(3) 0.060(3) 0.032(3) -0.004(2) 0.008(2) -0.011(3) C24 0.058(3) 0.060(3) 0.031(3) -0.001(2) 0.004(2) -0.008(3) C25 0.072(4) 0.061(4) 0.039(3) 0.003(3) 0.004(3) 0.000(3) C26 0.061(4) 0.065(4) 0.050(3) -0.008(3) 0.008(3) -0.016(3) C27 0.055(3) 0.078(4) 0.041(3) -0.003(3) 0.005(2) -0.012(3) C28 0.057(3) 0.067(4) 0.039(3) -0.006(3) 0.011(2) -0.005(3) C29 0.078(4) 0.071(4) 0.068(4) -0.001(3) 0.012(3) -0.018(3) C30 0.104(7) 0.069(6) 0.365(18) 0.073(8) -0.023(9) -0.026(5) C31 0.227(11) 0.102(6) 0.088(6) -0.037(5) 0.040(6) -0.073(7) C32 0.157(8) 0.104(6) 0.085(5) 0.003(5) 0.054(5) -0.037(6) C33 0.056(3) 0.084(4) 0.046(3) -0.008(3) 0.009(3) -0.001(3) C34 0.049(3) 0.078(4) 0.047(3) -0.007(3) -0.001(2) -0.002(3) C35 0.051(4) 0.112(5) 0.062(4) -0.018(4) 0.008(3) -0.012(4) C36 0.049(3) 0.105(5) 0.058(4) -0.021(3) -0.002(3) -0.010(3) C37 0.060(4) 0.096(5) 0.042(3) -0.002(3) -0.005(3) 0.005(3) C38 0.056(3) 0.076(4) 0.041(3) -0.001(3) -0.006(2) -0.002(3) C39 0.053(3) 0.065(4) 0.042(3) -0.002(3) 0.002(2) 0.001(3) O40 0.066(3) 0.071(3) 0.048(2) -0.0019(19) 0.0007(18) -0.013(2) O41 0.058(3) 0.158(5) 0.080(3) -0.040(3) 0.005(2) -0.030(3) C42 0.061(3) 0.081(4) 0.036(3) -0.005(3) -0.001(2) -0.001(3) C43 0.061(4) 0.069(4) 0.033(3) -0.004(3) 0.004(2) -0.005(3) C44 0.059(3) 0.080(4) 0.037(3) -0.004(3) 0.003(2) -0.005(3) C45 0.077(4) 0.072(4) 0.030(3) -0.004(3) 0.012(3) -0.004(3) C46 0.054(3) 0.079(4) 0.039(3) -0.001(3) 0.009(2) 0.009(3) C47 0.059(3) 0.075(4) 0.034(3) -0.007(3) 0.012(2) -0.002(3) C48 0.068(4) 0.066(4) 0.028(2) -0.006(2) 0.012(2) -0.001(3) C49 0.074(4) 0.082(4) 0.051(3) 0.000(3) 0.019(3) 0.001(3) C50 0.108(7) 0.102(6) 0.159(9) 0.017(6) 0.036(6) -0.022(5) C51 0.208(10) 0.085(6) 0.091(6) -0.007(5) 0.067(6) -0.004(6) C52 0.180(9) 0.125(7) 0.080(5) 0.042(5) -0.002(6) -0.023(7) C53 0.049(3) 0.095(5) 0.044(3) 0.007(3) 0.012(2) -0.003(3) C54 0.045(3) 0.070(4) 0.051(3) -0.001(3) 0.007(2) -0.005(3) C55 0.043(3) 0.081(4) 0.060(3) -0.001(3) 0.003(3) -0.003(3) C56 0.053(4) 0.066(4) 0.073(4) 0.013(3) -0.004(3) 0.001(3) C57 0.062(4) 0.070(4) 0.043(3) 0.004(3) -0.001(3) -0.006(3) C58 0.048(3) 0.056(3) 0.044(3) 0.002(2) -0.005(2) -0.005(3) C59 0.049(3) 0.051(3) 0.048(3) 0.001(2) 0.001(2) -0.003(3) O60 0.060(3) 0.098(3) 0.090(3) 0.016(3) -0.003(2) 0.012(2) O61 0.067(3) 0.069(3) 0.043(2) 0.0047(18) 0.0097(18) 0.004(2) O62 0.069(2) 0.069(3) 0.0358(19) -0.0047(17) 0.0097(17) -0.005(2) C63 0.094(5) 0.077(4) 0.044(3) -0.001(3) 0.025(3) -0.003(4) C64 0.091(5) 0.074(4) 0.037(3) -0.004(3) 0.009(3) -0.004(4) O65 0.079(3) 0.069(3) 0.049(2) -0.0052(19) 0.0007(19) -0.002(2) C66 0.061(3) 0.064(4) 0.037(3) 0.004(3) 0.013(2) 0.007(3) C67 0.061(4) 0.075(4) 0.037(3) -0.001(3) 0.002(2) -0.008(3) C68 0.067(4) 0.068(4) 0.043(3) 0.002(3) 0.007(3) -0.006(3) C69 0.066(4) 0.067(4) 0.033(3) 0.002(3) 0.015(2) -0.003(3) C70 0.063(4) 0.078(4) 0.032(3) -0.002(3) 0.004(2) -0.001(3) C71 0.061(4) 0.072(4) 0.037(3) -0.003(3) 0.003(2) -0.004(3) O72 0.075(3) 0.070(3) 0.053(2) -0.003(2) 0.0122(19) -0.002(2) C73 0.071(4) 0.072(4) 0.053(3) -0.001(3) 0.015(3) -0.007(3) C74 0.091(5) 0.082(5) 0.055(4) 0.019(3) 0.019(3) -0.003(4) N75 0.072(3) 0.066(3) 0.043(2) 0.014(2) 0.014(2) -0.007(3) C76 0.086(4) 0.065(4) 0.034(3) 0.009(3) -0.003(3) -0.013(3) O77 0.104(3) 0.075(3) 0.070(3) 0.028(2) 0.022(2) -0.006(3) C101 0.068(4) 0.107(6) 0.085(5) 0.035(4) 0.022(4) 0.006(4) C102 0.110(7) 0.110(7) 0.131(8) 0.043(6) 0.051(6) -0.003(5) C103 0.060(4) 0.115(6) 0.115(7) 0.030(5) 0.004(4) 0.005(4) C104 0.085(5) 0.090(5) 0.096(6) 0.013(4) -0.010(4) -0.007(4) C105 0.078(4) 0.068(4) 0.064(4) -0.003(3) -0.010(3) -0.003(3) C106 0.063(4) 0.059(3) 0.045(3) 0.002(3) 0.000(3) 0.001(3) C107 0.067(4) 0.062(4) 0.044(3) 0.006(3) 0.003(3) 0.002(3) N108 0.061(3) 0.061(3) 0.034(2) 0.003(2) 0.007(2) -0.004(2) C109 0.064(4) 0.062(4) 0.037(3) -0.008(2) 0.012(3) -0.013(3) C110 0.058(3) 0.060(3) 0.034(3) -0.006(2) 0.010(2) -0.005(3) C111 0.052(3) 0.063(3) 0.029(2) 0.001(2) 0.005(2) -0.002(3) C112 0.055(3) 0.054(3) 0.029(2) 0.005(2) 0.008(2) -0.008(3) C113 0.052(3) 0.064(4) 0.035(3) -0.001(2) 0.007(2) -0.006(3) C114 0.063(4) 0.066(4) 0.047(3) -0.017(3) -0.004(3) -0.007(3) O115 0.078(3) 0.079(3) 0.085(3) -0.034(3) -0.012(2) -0.007(2) N116 0.057(3) 0.072(3) 0.053(3) -0.017(2) 0.002(2) -0.005(3) C117 0.075(4) 0.087(5) 0.058(4) -0.023(3) -0.006(3) -0.004(4) C118 0.074(4) 0.087(5) 0.047(3) -0.008(3) 0.003(3) 0.005(4) O119 0.070(3) 0.091(3) 0.051(2) 0.007(2) 0.0136(19) 0.006(2) C120 0.053(3) 0.073(4) 0.046(3) -0.005(3) -0.004(3) -0.001(3) C121 0.079(4) 0.081(5) 0.047(3) 0.010(3) 0.015(3) 0.000(4) C122 0.074(4) 0.079(4) 0.047(3) 0.008(3) 0.006(3) -0.007(3) C123 0.062(4) 0.073(4) 0.037(3) 0.002(3) 0.005(2) -0.006(3) C124 0.067(4) 0.077(4) 0.040(3) 0.002(3) 0.009(3) -0.015(3) C125 0.060(4) 0.073(4) 0.041(3) 0.003(3) 0.000(3) -0.014(3) O126 0.107(4) 0.090(3) 0.060(3) 0.016(2) 0.036(2) 0.003(3) C127 0.076(4) 0.083(3) 0.056(3) 0.020(3) 0.005(3) -0.006(3) C128 0.272(11) 0.133(4) 0.123(7) 0.072(4) 0.120(7) 0.103(7) O129 0.147(4) 0.099(3) 0.059(3) 0.026(2) 0.030(3) 0.028(3) C130 0.214(8) 0.146(5) 0.146(7) -0.036(4) 0.069(8) -0.024(6) C131 0.215(8) 0.201(8) 0.090(6) -0.050(5) 0.065(6) -0.036(6) C132 0.225(8) 0.198(9) 0.104(7) -0.066(6) 0.064(6) -0.064(7) C133 0.235(9) 0.233(9) 0.116(7) -0.057(8) 0.024(5) -0.070(7) O134 0.122(4) 0.140(5) 0.093(3) 0.008(4) -0.037(3) -0.005(3) C135 0.144(5) 0.095(6) 0.175(8) 0.042(6) -0.072(5) -0.013(5) C136 0.113(6) 0.081(5) 0.160(8) 0.048(5) -0.062(6) -0.020(5) O137 0.139(5) 0.070(3) 0.110(4) 0.009(3) -0.062(3) 0.010(3) C138 0.093(6) 0.066(5) 0.095(6) -0.001(4) -0.050(5) -0.005(4) C139 0.110(6) 0.066(5) 0.098(6) 0.025(4) -0.055(5) -0.021(5) C140 0.091(5) 0.075(5) 0.096(5) 0.011(4) -0.045(4) -0.022(4) C141 0.089(5) 0.050(4) 0.071(4) -0.005(3) -0.043(4) -0.006(3) C142 0.108(6) 0.066(4) 0.069(4) 0.000(3) -0.037(4) -0.006(4) C143 0.100(5) 0.072(5) 0.082(5) -0.001(4) -0.040(4) 0.005(4) O144 0.084(3) 0.060(3) 0.080(3) -0.006(2) -0.040(2) -0.006(2) C145 0.075(4) 0.061(4) 0.052(3) -0.005(3) -0.017(3) -0.009(3) C146 0.064(4) 0.061(4) 0.045(3) 0.006(3) -0.010(3) -0.011(3) N147 0.052(3) 0.059(3) 0.035(2) 0.003(2) -0.0058(18) -0.009(2) C148 0.051(3) 0.066(4) 0.030(2) 0.005(2) 0.003(2) -0.010(3) O149 0.056(2) 0.070(3) 0.048(2) 0.0009(18) -0.0055(18) -0.0111(19) C149 0.059(3) 0.066(4) 0.035(3) 0.002(2) -0.002(2) -0.004(3) O201 0.163(7) 0.118(6) 0.332(12) 0.037(7) 0.072(7) 0.021(5) O301 0.120(4) 0.119(4) 0.064(3) 0.019(3) -0.009(3) -0.020(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.4282(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.392(7) yes C1 . C6 . 1.380(7) yes C1 . C7 . 1.507(7) yes C2 . C3 . 1.402(7) yes C2 . H21 . 0.950 no C3 . C4 . 1.379(7) yes C3 . C76 . 1.482(8) yes C4 . C5 . 1.397(9) yes C4 . H41 . 0.950 no C5 . C6 . 1.377(8) yes C5 . H51 . 0.950 no C6 . H61 . 0.950 no C7 . O8 . 1.245(6) yes C7 . N9 . 1.334(7) yes N9 . C10 . 1.471(6) yes N9 . H91 . 0.900 no C10 . C11 . 1.490(7) yes C10 . H101 . 0.950 no C10 . H102 . 0.950 no C11 . O12 . 1.452(5) yes C11 . H111 . 0.950 no C11 . H112 . 0.950 no O12 . C13 . 1.376(6) yes C13 . C14 . 1.392(6) yes C13 . C18 . 1.396(7) yes C14 . C15 . 1.365(7) yes C14 . H141 . 0.950 no C15 . C16 . 1.388(7) yes C15 . H151 . 0.950 no C16 . C17 . 1.394(7) yes C16 . O19 . 1.377(6) yes C17 . C18 . 1.374(7) yes C17 . H171 . 0.950 no C18 . H181 . 0.950 no O19 . C20 . 1.431(6) yes C20 . C21 . 1.477(7) yes C20 . H2010 . 0.951 no C20 . H2020 . 0.951 no C21 . O22 . 1.445(6) yes C21 . H211 . 0.950 no C21 . H212 . 0.950 no O22 . C23 . 1.378(6) yes C23 . C24 . 1.382(7) yes C23 . C28 . 1.412(7) yes C24 . C25 . 1.398(7) yes C24 . C149 . 1.527(7) yes C25 . C26 . 1.409(7) yes C25 . H251 . 0.950 no C26 . C27 . 1.382(8) yes C26 . C29 . 1.517(8) yes C27 . C28 . 1.382(8) yes C27 . H271 . 0.950 no C28 . C33 . 1.518(8) yes C29 . C30 . 1.485(10) yes C29 . C31 . 1.537(9) yes C29 . C32 . 1.551(9) yes C30 . H3010 . 0.956 no C30 . H3020 . 0.952 no C30 . H303 . 0.950 no C31 . H311 . 0.950 no C31 . H312 . 0.950 no C31 . H313 . 0.950 no C32 . H321 . 0.950 no C32 . H322 . 0.950 no C32 . H323 . 0.950 no C33 . C34 . 1.507(7) yes C33 . H331 . 0.950 no C33 . H332 . 0.950 no C34 . C35 . 1.330(7) yes C34 . C39 . 1.499(7) yes C35 . C36 . 1.483(8) yes C35 . H351 . 0.950 no C36 . C37 . 1.465(8) yes C36 . O41 . 1.221(7) yes C37 . C38 . 1.331(8) yes C37 . H371 . 0.950 no C38 . C39 . 1.485(7) yes C38 . C42 . 1.499(7) yes C39 . O40 . 1.228(6) yes C42 . C43 . 1.518(7) yes C42 . H421 . 0.950 no C42 . H422 . 0.950 no C43 . C44 . 1.383(8) yes C43 . C48 . 1.396(7) yes C44 . C45 . 1.392(8) yes C44 . H441 . 0.950 no C45 . C46 . 1.395(8) yes C45 . C49 . 1.523(8) yes C46 . C47 . 1.383(8) yes C46 . H461 . 0.950 no C47 . C48 . 1.406(7) yes C47 . C53 . 1.509(7) yes C48 . O62 . 1.388(6) yes C49 . C50 . 1.531(9) yes C49 . C51 . 1.502(9) yes C49 . C52 . 1.530(9) yes C50 . H501 . 0.950 no C50 . H502 . 0.950 no C50 . H503 . 0.950 no C51 . H511 . 0.950 no C51 . H512 . 0.950 no C51 . H513 . 0.950 no C52 . H521 . 0.950 no C52 . H522 . 0.950 no C52 . H523 . 0.950 no C53 . C54 . 1.508(7) yes C53 . H531 . 0.950 no C53 . H532 . 0.950 no C54 . C55 . 1.334(7) yes C54 . C59 . 1.488(7) yes C55 . C56 . 1.468(8) yes C55 . H551 . 0.950 no C56 . C57 . 1.468(8) yes C56 . O60 . 1.243(6) yes C57 . C58 . 1.332(7) yes C57 . H571 . 0.950 no C58 . C59 . 1.480(7) yes C58 . C149 . 1.510(7) yes C59 . O61 . 1.225(6) yes O62 . C63 . 1.448(6) yes C63 . C64 . 1.499(8) yes C63 . H631 . 0.950 no C63 . H632 . 0.950 no C64 . O65 . 1.399(6) yes C64 . H641 . 0.950 no C64 . H642 . 0.950 no O65 . C66 . 1.382(6) yes C66 . C67 . 1.384(7) yes C66 . C71 . 1.388(7) yes C67 . C68 . 1.377(8) yes C67 . H671 . 0.950 no C68 . C69 . 1.383(7) yes C68 . H681 . 0.950 no C69 . C70 . 1.386(7) yes C69 . O72 . 1.383(7) yes C70 . C71 . 1.370(8) yes C70 . H701 . 0.950 no C71 . H711 . 0.950 no O72 . C73 . 1.404(6) yes C73 . C74 . 1.491(8) yes C73 . H731 . 0.950 no C73 . H732 . 0.950 no C74 . N75 . 1.465(7) yes C74 . H741 . 0.950 no C74 . H742 . 0.950 no N75 . C76 . 1.342(7) yes N75 . H751 . 0.900 no C76 . O77 . 1.240(6) yes C101 . C102 . 1.459(10) yes C101 . C106 . 1.377(8) yes C101 . H1011 . 0.950 no C102 . C103 . 1.388(11) yes C102 . H1021 . 0.950 no C103 . C104 . 1.346(10) yes C103 . H1031 . 0.950 no C104 . C105 . 1.347(9) yes C104 . H1041 . 0.950 no C105 . C106 . 1.388(7) yes C105 . H1051 . 0.950 no C106 . C107 . 1.484(7) yes C107 . N108 . 1.502(7) yes C107 . H1071 . 0.950 no C107 . H1072 . 0.950 no N108 . C109 . 1.344(6) yes N108 . C113 . 1.342(6) yes C109 . C110 . 1.367(7) yes C109 . H1091 . 0.950 no C110 . C111 . 1.385(7) yes C110 . C114 . 1.497(7) yes C111 . C112 . 1.397(7) yes C111 . H1111 . 0.950 no C112 . C113 . 1.382(7) yes C112 . C148 . 1.493(7) yes C113 . H1131 . 0.950 no C114 . O115 . 1.228(6) yes C114 . N116 . 1.317(7) yes N116 . C117 . 1.479(7) yes N116 . H1161 . 0.900 no C117 . C118 . 1.469(8) yes C117 . H1171 . 0.950 no C117 . H1172 . 0.950 no C118 . O119 . 1.452(6) yes C118 . H1181 . 0.950 no C118 . H1182 . 0.950 no O119 . C120 . 1.374(7) yes C120 . C121 . 1.371(8) yes C120 . C125 . 1.408(7) yes C121 . C122 . 1.383(8) yes C121 . H1211 . 0.950 no C122 . C123 . 1.392(7) yes C122 . H1221 . 0.950 no C123 . C124 . 1.382(8) yes C123 . O126 . 1.358(7) yes C124 . C125 . 1.360(8) yes C124 . H1241 . 0.950 no C125 . H1251 . 0.950 no O126 . C127 . 1.421(6) yes C127 . C128 . 1.504(8) yes C127 . H1271 . 0.950 no C127 . H1272 . 0.950 no C128 . O129 . 1.366(7) yes C128 . H1281 . 0.950 no C128 . H1282 . 0.950 no O129 . C130 . 1.486(9) yes C130 . C131 . 1.408(12) yes C130 . H1301 . 0.950 no C130 . H1302 . 0.950 no C131 . C132 . 1.329(11) yes C131 . H1311 . 0.950 no C132 . C133 . 1.479(12) yes C132 . H1321 . 0.950 no C133 . O134 . 1.436(10) yes C133 . H1331 . 0.950 no C133 . H1332 . 0.950 no O134 . C135 . 1.421(8) yes C135 . C136 . 1.509(9) yes C135 . H1351 . 0.950 no C135 . H1352 . 0.950 no C136 . O137 . 1.418(9) yes C136 . H1361 . 0.950 no C136 . H1362 . 0.950 no O137 . C138 . 1.377(8) yes C138 . C139 . 1.378(11) yes C138 . C143 . 1.369(10) yes C139 . C140 . 1.423(10) yes C139 . H1391 . 0.950 no C140 . C141 . 1.384(9) yes C140 . H1401 . 0.950 no C141 . C142 . 1.415(10) yes C141 . O144 . 1.393(7) yes C142 . C143 . 1.374(9) yes C142 . H1421 . 0.950 no C143 . H1431 . 0.950 no O144 . C145 . 1.419(6) yes C145 . C146 . 1.505(7) yes C145 . H1451 . 0.950 no C145 . H1452 . 0.950 no C146 . N147 . 1.445(6) yes C146 . H1461 . 0.950 no C146 . H1462 . 0.950 no N147 . C148 . 1.347(6) yes N147 . H1471 . 0.900 no C148 . O149 . 1.243(6) yes C149 . H1491 . 0.950 no C149 . H1492 . 0.950 no O201 . H201 . 0.879 no O201 . H202 . 0.871 no O301 . H301 . 0.854 no O301 . H302 . 0.870 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . C6 . 119.3(5) yes C2 . C1 . C7 . 122.1(5) yes C6 . C1 . C7 . 118.5(5) yes C1 . C2 . C3 . 120.5(5) yes C1 . C2 . H21 . 119.9 no C3 . C2 . H21 . 119.6 no C2 . C3 . C4 . 119.4(6) yes C2 . C3 . C76 . 122.2(5) yes C4 . C3 . C76 . 118.4(5) yes C3 . C4 . C5 . 119.9(5) yes C3 . C4 . H41 . 119.9 no C5 . C4 . H41 . 120.2 no C4 . C5 . C6 . 120.1(6) yes C4 . C5 . H51 . 119.8 no C6 . C5 . H51 . 120.1 no C1 . C6 . C5 . 120.7(6) yes C1 . C6 . H61 . 119.7 no C5 . C6 . H61 . 119.6 no C1 . C7 . O8 . 120.2(5) yes C1 . C7 . N9 . 118.1(5) yes O8 . C7 . N9 . 121.8(5) yes C7 . N9 . C10 . 119.5(4) yes C7 . N9 . H91 . 120.2 no C10 . N9 . H91 . 120.2 no N9 . C10 . C11 . 112.1(4) yes N9 . C10 . H101 . 108.8 no C11 . C10 . H101 . 108.6 no N9 . C10 . H102 . 108.4 no C11 . C10 . H102 . 109.5 no H101 . C10 . H102 . 109.5 no C10 . C11 . O12 . 109.2(4) yes C10 . C11 . H111 . 110.2 no O12 . C11 . H111 . 109.3 no C10 . C11 . H112 . 109.0 no O12 . C11 . H112 . 109.7 no H111 . C11 . H112 . 109.5 no C11 . O12 . C13 . 115.5(4) yes O12 . C13 . C14 . 117.1(4) yes O12 . C13 . C18 . 124.6(4) yes C14 . C13 . C18 . 118.3(5) yes C13 . C14 . C15 . 121.5(5) yes C13 . C14 . H141 . 118.9 no C15 . C14 . H141 . 119.7 no C14 . C15 . C16 . 120.1(4) yes C14 . C15 . H151 . 120.4 no C16 . C15 . H151 . 119.5 no C15 . C16 . C17 . 119.2(5) yes C15 . C16 . O19 . 125.7(4) yes C17 . C16 . O19 . 115.0(4) yes C16 . C17 . C18 . 120.4(5) yes C16 . C17 . H171 . 119.3 no C18 . C17 . H171 . 120.4 no C13 . C18 . C17 . 120.5(5) yes C13 . C18 . H181 . 119.4 no C17 . C18 . H181 . 120.1 no C16 . O19 . C20 . 118.5(4) yes O19 . C20 . C21 . 107.4(4) yes O19 . C20 . H2010 . 109.9 no C21 . C20 . H2010 . 111.1 no O19 . C20 . H2020 . 109.7 no C21 . C20 . H2020 . 109.3 no H2010 . C20 . H2020 . 109.3 no C20 . C21 . O22 . 109.4(4) yes C20 . C21 . H211 . 110.5 no O22 . C21 . H211 . 109.9 no C20 . C21 . H212 . 108.5 no O22 . C21 . H212 . 109.1 no H211 . C21 . H212 . 109.5 no C21 . O22 . C23 . 113.4(4) yes O22 . C23 . C24 . 120.5(5) yes O22 . C23 . C28 . 119.2(5) yes C24 . C23 . C28 . 120.3(5) yes C23 . C24 . C25 . 119.2(5) yes C23 . C24 . C149 . 121.2(5) yes C25 . C24 . C149 . 119.6(5) yes C24 . C25 . C26 . 122.1(5) yes C24 . C25 . H251 . 118.9 no C26 . C25 . H251 . 119.0 no C25 . C26 . C27 . 116.2(5) yes C25 . C26 . C29 . 121.8(6) yes C27 . C26 . C29 . 121.9(5) yes C26 . C27 . C28 . 123.9(5) yes C26 . C27 . H271 . 118.1 no C28 . C27 . H271 . 118.0 no C23 . C28 . C27 . 118.1(5) yes C23 . C28 . C33 . 121.7(5) yes C27 . C28 . C33 . 120.1(5) yes C26 . C29 . C30 . 112.9(6) yes C26 . C29 . C31 . 110.9(6) yes C30 . C29 . C31 . 110.1(8) yes C26 . C29 . C32 . 108.7(6) yes C30 . C29 . C32 . 109.7(7) yes C31 . C29 . C32 . 104.2(6) yes C29 . C30 . H3010 . 110.9 no C29 . C30 . H3020 . 108.0 no H3010 . C30 . H3020 . 108.8 no C29 . C30 . H303 . 109.6 no H3010 . C30 . H303 . 109.7 no H3020 . C30 . H303 . 109.8 no C29 . C31 . H311 . 110.0 no C29 . C31 . H312 . 110.6 no H311 . C31 . H312 . 109.5 no C29 . C31 . H313 . 107.8 no H311 . C31 . H313 . 109.5 no H312 . C31 . H313 . 109.5 no C29 . C32 . H321 . 110.6 no C29 . C32 . H322 . 109.7 no H321 . C32 . H322 . 109.5 no C29 . C32 . H323 . 108.0 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no C28 . C33 . C34 . 110.1(5) yes C28 . C33 . H331 . 108.8 no C34 . C33 . H331 . 109.3 no C28 . C33 . H332 . 109.7 no C34 . C33 . H332 . 109.5 no H331 . C33 . H332 . 109.5 no C33 . C34 . C35 . 124.4(5) yes C33 . C34 . C39 . 116.9(5) yes C35 . C34 . C39 . 118.7(5) yes C34 . C35 . C36 . 122.5(6) yes C34 . C35 . H351 . 118.6 no C36 . C35 . H351 . 118.9 no C35 . C36 . C37 . 117.3(5) yes C35 . C36 . O41 . 121.9(6) yes C37 . C36 . O41 . 120.8(5) yes C36 . C37 . C38 . 122.5(5) yes C36 . C37 . H371 . 118.6 no C38 . C37 . H371 . 118.9 no C37 . C38 . C39 . 119.5(5) yes C37 . C38 . C42 . 124.4(5) yes C39 . C38 . C42 . 116.1(5) yes C34 . C39 . C38 . 119.3(5) yes C34 . C39 . O40 . 119.5(5) yes C38 . C39 . O40 . 121.2(5) yes C38 . C42 . C43 . 110.0(5) yes C38 . C42 . H421 . 108.9 no C43 . C42 . H421 . 109.1 no C38 . C42 . H422 . 109.6 no C43 . C42 . H422 . 109.7 no H421 . C42 . H422 . 109.5 no C42 . C43 . C44 . 119.8(5) yes C42 . C43 . C48 . 121.0(5) yes C44 . C43 . C48 . 119.1(5) yes C43 . C44 . C45 . 122.5(5) yes C43 . C44 . H441 . 118.5 no C45 . C44 . H441 . 119.0 no C44 . C45 . C46 . 116.9(6) yes C44 . C45 . C49 . 122.1(6) yes C46 . C45 . C49 . 121.0(6) yes C45 . C46 . C47 . 122.8(5) yes C45 . C46 . H461 . 118.4 no C47 . C46 . H461 . 118.7 no C46 . C47 . C48 . 118.5(5) yes C46 . C47 . C53 . 119.3(5) yes C48 . C47 . C53 . 122.0(5) yes C47 . C48 . C43 . 120.1(5) yes C47 . C48 . O62 . 120.1(5) yes C43 . C48 . O62 . 119.7(5) yes C45 . C49 . C50 . 112.4(6) yes C45 . C49 . C51 . 109.9(5) yes C50 . C49 . C51 . 105.5(7) yes C45 . C49 . C52 . 111.6(6) yes C50 . C49 . C52 . 105.1(6) yes C51 . C49 . C52 . 112.1(7) yes C49 . C50 . H501 . 109.4 no C49 . C50 . H502 . 110.3 no H501 . C50 . H502 . 109.5 no C49 . C50 . H503 . 108.7 no H501 . C50 . H503 . 109.5 no H502 . C50 . H503 . 109.5 no C49 . C51 . H511 . 109.8 no C49 . C51 . H512 . 109.1 no H511 . C51 . H512 . 109.5 no C49 . C51 . H513 . 109.5 no H511 . C51 . H513 . 109.5 no H512 . C51 . H513 . 109.5 no C49 . C52 . H521 . 110.6 no C49 . C52 . H522 . 108.3 no H521 . C52 . H522 . 109.5 no C49 . C52 . H523 . 109.4 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no C47 . C53 . C54 . 110.3(4) yes C47 . C53 . H531 . 108.1 no C54 . C53 . H531 . 108.8 no C47 . C53 . H532 . 110.0 no C54 . C53 . H532 . 110.0 no H531 . C53 . H532 . 109.5 no C53 . C54 . C55 . 124.8(5) yes C53 . C54 . C59 . 116.4(5) yes C55 . C54 . C59 . 118.7(5) yes C54 . C55 . C56 . 121.9(5) yes C54 . C55 . H551 . 118.9 no C56 . C55 . H551 . 119.2 no C55 . C56 . C57 . 118.3(5) yes C55 . C56 . O60 . 120.6(6) yes C57 . C56 . O60 . 121.1(5) yes C56 . C57 . C58 . 121.5(5) yes C56 . C57 . H571 . 119.4 no C58 . C57 . H571 . 119.1 no C57 . C58 . C59 . 119.4(5) yes C57 . C58 . C149 . 123.5(5) yes C59 . C58 . C149 . 117.0(4) yes C54 . C59 . C58 . 119.8(5) yes C54 . C59 . O61 . 119.8(5) yes C58 . C59 . O61 . 120.4(5) yes C48 . O62 . C63 . 113.2(4) yes O62 . C63 . C64 . 109.6(5) yes O62 . C63 . H631 . 109.8 no C64 . C63 . H631 . 109.3 no O62 . C63 . H632 . 109.1 no C64 . C63 . H632 . 109.6 no H631 . C63 . H632 . 109.5 no C63 . C64 . O65 . 110.3(5) yes C63 . C64 . H641 . 110.1 no O65 . C64 . H641 . 109.2 no C63 . C64 . H642 . 108.9 no O65 . C64 . H642 . 108.8 no H641 . C64 . H642 . 109.5 no C64 . O65 . C66 . 117.2(4) yes O65 . C66 . C67 . 116.1(5) yes O65 . C66 . C71 . 124.7(5) yes C67 . C66 . C71 . 119.2(5) yes C66 . C67 . C68 . 120.9(5) yes C66 . C67 . H671 . 119.0 no C68 . C67 . H671 . 120.1 no C67 . C68 . C69 . 119.7(6) yes C67 . C68 . H681 . 120.7 no C69 . C68 . H681 . 119.7 no C68 . C69 . C70 . 119.5(6) yes C68 . C69 . O72 . 124.8(5) yes C70 . C69 . O72 . 115.6(5) yes C69 . C70 . C71 . 120.8(5) yes C69 . C70 . H701 . 119.1 no C71 . C70 . H701 . 120.1 no C66 . C71 . C70 . 120.0(5) yes C66 . C71 . H711 . 119.7 no C70 . C71 . H711 . 120.3 no C69 . O72 . C73 . 117.5(4) yes O72 . C73 . C74 . 107.4(5) yes O72 . C73 . H731 . 109.9 no C74 . C73 . H731 . 109.5 no O72 . C73 . H732 . 109.8 no C74 . C73 . H732 . 110.8 no H731 . C73 . H732 . 109.5 no C73 . C74 . N75 . 112.8(5) yes C73 . C74 . H741 . 109.2 no N75 . C74 . H741 . 108.2 no C73 . C74 . H742 . 108.4 no N75 . C74 . H742 . 108.8 no H741 . C74 . H742 . 109.5 no C74 . N75 . C76 . 119.3(5) yes C74 . N75 . H751 . 120.3 no C76 . N75 . H751 . 120.4 no C3 . C76 . N75 . 119.1(5) yes C3 . C76 . O77 . 120.9(6) yes N75 . C76 . O77 . 119.9(6) yes C102 . C101 . C106 . 116.8(7) yes C102 . C101 . H1011 . 122.2 no C106 . C101 . H1011 . 121.1 no C101 . C102 . C103 . 118.1(7) yes C101 . C102 . H1021 . 120.9 no C103 . C102 . H1021 . 121.0 no C102 . C103 . C104 . 122.9(7) yes C102 . C103 . H1031 . 118.5 no C104 . C103 . H1031 . 118.5 no C103 . C104 . C105 . 119.2(7) yes C103 . C104 . H1041 . 120.5 no C105 . C104 . H1041 . 120.3 no C104 . C105 . C106 . 121.7(7) yes C104 . C105 . H1051 . 119.9 no C106 . C105 . H1051 . 118.5 no C105 . C106 . C101 . 121.3(6) yes C105 . C106 . C107 . 118.9(5) yes C101 . C106 . C107 . 119.7(5) yes C106 . C107 . N108 . 113.8(5) yes C106 . C107 . H1071 . 108.0 no N108 . C107 . H1071 . 108.3 no C106 . C107 . H1072 . 108.7 no N108 . C107 . H1072 . 108.6 no H1071 . C107 . H1072 . 109.5 no C107 . N108 . C109 . 116.6(5) yes C107 . N108 . C113 . 122.8(4) yes C109 . N108 . C113 . 120.6(5) yes N108 . C109 . C110 . 121.5(5) yes N108 . C109 . H1091 . 119.4 no C110 . C109 . H1091 . 119.1 no C109 . C110 . C111 . 119.1(5) yes C109 . C110 . C114 . 115.5(5) yes C111 . C110 . C114 . 125.4(5) yes C110 . C111 . C112 . 119.2(5) yes C110 . C111 . H1111 . 120.6 no C112 . C111 . H1111 . 120.2 no C111 . C112 . C113 . 118.8(5) yes C111 . C112 . C148 . 123.9(5) yes C113 . C112 . C148 . 117.2(4) yes C112 . C113 . N108 . 120.7(5) yes C112 . C113 . H1131 . 119.3 no N108 . C113 . H1131 . 120.0 no C110 . C114 . O115 . 120.0(6) yes C110 . C114 . N116 . 117.4(5) yes O115 . C114 . N116 . 122.6(5) yes C114 . N116 . C117 . 120.3(5) yes C114 . N116 . H1161 . 119.8 no C117 . N116 . H1161 . 119.9 no N116 . C117 . C118 . 109.9(5) yes N116 . C117 . H1171 . 108.7 no C118 . C117 . H1171 . 108.7 no N116 . C117 . H1172 . 109.6 no C118 . C117 . H1172 . 110.4 no H1171 . C117 . H1172 . 109.5 no C117 . C118 . O119 . 107.5(5) yes C117 . C118 . H1181 . 108.7 no O119 . C118 . H1181 . 109.3 no C117 . C118 . H1182 . 111.3 no O119 . C118 . H1182 . 110.5 no H1181 . C118 . H1182 . 109.5 no C118 . O119 . C120 . 116.5(4) yes O119 . C120 . C121 . 126.1(5) yes O119 . C120 . C125 . 114.5(5) yes C121 . C120 . C125 . 119.4(6) yes C120 . C121 . C122 . 121.2(6) yes C120 . C121 . H1211 . 119.3 no C122 . C121 . H1211 . 119.5 no C121 . C122 . C123 . 119.4(6) yes C121 . C122 . H1221 . 120.7 no C123 . C122 . H1221 . 119.9 no C122 . C123 . C124 . 119.0(6) yes C122 . C123 . O126 . 123.4(5) yes C124 . C123 . O126 . 117.7(5) yes C123 . C124 . C125 . 122.0(5) yes C123 . C124 . H1241 . 118.4 no C125 . C124 . H1241 . 119.5 no C120 . C125 . C124 . 119.0(5) yes C120 . C125 . H1251 . 120.3 no C124 . C125 . H1251 . 120.7 no C123 . O126 . C127 . 118.9(4) yes O126 . C127 . C128 . 110.0(4) yes O126 . C127 . H1271 . 109.0 no C128 . C127 . H1271 . 110.0 no O126 . C127 . H1272 . 109.7 no C128 . C127 . H1272 . 108.6 no H1271 . C127 . H1272 . 109.5 no C127 . C128 . O129 . 109.16(19) yes C127 . C128 . H1281 . 108.7 no O129 . C128 . H1281 . 108.8 no C127 . C128 . H1282 . 109.8 no O129 . C128 . H1282 . 110.9 no H1281 . C128 . H1282 . 109.5 no C128 . O129 . C130 . 109.76(19) yes O129 . C130 . C131 . 109.6(2) yes O129 . C130 . H1301 . 108.3 no C131 . C130 . H1301 . 109.7 no O129 . C130 . H1302 . 109.0 no C131 . C130 . H1302 . 110.7 no H1301 . C130 . H1302 . 109.5 no C130 . C131 . C132 . 120.8(2) yes C130 . C131 . H1311 . 119.6 no C132 . C131 . H1311 . 119.6 no C131 . C132 . C133 . 120.0(2) yes C131 . C132 . H1321 . 119.7 no C133 . C132 . H1321 . 120.3 no C132 . C133 . O134 . 110.07(19) yes C132 . C133 . H1331 . 108.5 no O134 . C133 . H1331 . 108.7 no C132 . C133 . H1332 . 109.7 no O134 . C133 . H1332 . 110.4 no H1331 . C133 . H1332 . 109.5 no C133 . O134 . C135 . 108.68(19) yes O134 . C135 . C136 . 109.16(19) yes O134 . C135 . H1351 . 109.5 no C136 . C135 . H1351 . 107.7 no O134 . C135 . H1352 . 109.6 no C136 . C135 . H1352 . 111.3 no H1351 . C135 . H1352 . 109.5 no C135 . C136 . O137 . 109.7(8) yes C135 . C136 . H1361 . 109.9 no O137 . C136 . H1361 . 109.2 no C135 . C136 . H1362 . 108.5 no O137 . C136 . H1362 . 110.0 no H1361 . C136 . H1362 . 109.5 no C136 . O137 . C138 . 117.2(8) yes O137 . C138 . C139 . 123.2(8) yes O137 . C138 . C143 . 117.1(9) yes C139 . C138 . C143 . 119.7(7) yes C138 . C139 . C140 . 121.4(8) yes C138 . C139 . H1391 . 118.9 no C140 . C139 . H1391 . 119.7 no C139 . C140 . C141 . 117.8(8) yes C139 . C140 . H1401 . 122.7 no C141 . C140 . H1401 . 119.6 no C140 . C141 . C142 . 120.1(7) yes C140 . C141 . O144 . 120.2(8) yes C142 . C141 . O144 . 119.7(6) yes C141 . C142 . C143 . 120.2(7) yes C141 . C142 . H1421 . 118.9 no C143 . C142 . H1421 . 120.9 no C142 . C143 . C138 . 120.8(8) yes C142 . C143 . H1431 . 120.9 no C138 . C143 . H1431 . 118.3 no C141 . O144 . C145 . 113.6(4) yes O144 . C145 . C146 . 107.5(4) yes O144 . C145 . H1451 . 109.7 no C146 . C145 . H1451 . 109.3 no O144 . C145 . H1452 . 110.4 no C146 . C145 . H1452 . 110.4 no H1451 . C145 . H1452 . 109.5 no C145 . C146 . N147 . 111.1(4) yes C145 . C146 . H1461 . 109.5 no N147 . C146 . H1461 . 109.2 no C145 . C146 . H1462 . 108.6 no N147 . C146 . H1462 . 109.0 no H1461 . C146 . H1462 . 109.5 no C146 . N147 . C148 . 120.3(4) yes C146 . N147 . H1471 . 119.9 no C148 . N147 . H1471 . 119.7 no C112 . C148 . N147 . 118.6(4) yes C112 . C148 . O149 . 119.9(5) yes N147 . C148 . O149 . 121.5(5) yes C24 . C149 . C58 . 114.6(4) yes C24 . C149 . H1491 . 108.8 no C58 . C149 . H1491 . 108.4 no C24 . C149 . H1492 . 107.7 no C58 . C149 . H1492 . 107.8 no H1491 . C149 . H1492 . 109.5 no H201 . O201 . H202 . 97.3 no H301 . O301 . H302 . 121.1 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C15 . H151 . O149 2_766 167 0.95 2.42 3.358(9) yes O201 . H201 . O65 1_455 178 0.88 2.57 3.451(9) yes O201 . H202 . O77 4_645 178 0.87 1.92 2.792(9) yes O301 . H302 . O41 4_655 179 0.87 2.18 3.051(9) yes C32 . H322 . C133 2_666 155 0.95 2.55 3.434(9) yes C55 . H551 . O41 1_655 148 0.95 2.54 3.380(9) yes C107 . H1071 . O22 . 166 0.95 2.43 3.361(9) yes C107 . H1072 . O62 . 171 0.95 2.38 3.317(9) yes C109 . H1091 . O40 . 141 0.95 2.27 3.070(9) yes C118 . H1181 . O301 . 158 0.95 2.60 3.498(9) yes C124 . H1241 . O149 1_455 151 0.95 2.48 3.338(9) yes C133 . H1332 . O137 . 123 0.95 2.47 3.083(9) yes #===END