# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Harry Anderson' _publ_contact_author_email HARRY.ANDERSON@CHEM.OX.AC.UK _publ_section_title ; Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation ; loop_ _publ_author_name 'Harry Anderson' 'Stephen Barlow' 'Jean-Luc Bredas' 'Veaceslav Coropceanu' 'Michael J Frampton' ; E.J.F.Klotz ; 'Marina Kuimova' 'Seth Marder' 'Val Millar' 'Susan A Odom' 'Sofia Pascu' 'David Phillips' ; J.E.Warren ; 'Charlotte C Williams' 'C M Simon Yau' # Attachment 'corrected_pf6.cif' data_ox056 _database_code_depnum_ccdc_archive 'CCDC 661299' _audit_creation_date 07-04-10 _audit_creation_method CRYSTALS_ver_12.80 _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 24.8064(4) _cell_length_b 20.5004(3) _cell_length_c 30.7944(5) _cell_angle_alpha 90 _cell_angle_beta 94.643(1) _cell_angle_gamma 90 _cell_volume 15608.8(4) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-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' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 '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 _chemical_formula_sum 'C260 H298 F24 N8 O134 P4' _chemical_formula_moiety 'C260 H298 F24 N8 O134 P4' _chemical_compound_source ? _chemical_formula_weight 6259.05 _cell_measurement_reflns_used 271130 _cell_measurement_theta_min 1 _cell_measurement_theta_max 30 _cell_measurement_temperature 120(2) _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_max 0.03 _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 6524 _exptl_absorpt_coefficient_mu 0.135 _exptl_absorpt_process_details ; Correction applied by SADABS - note that the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by CRYSTALS. ; _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_T_max 1.00 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker SMART APEX2 CCD' _diffrn_measurement_method 'fine-slice \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5 _diffrn_radiation_wavelength 0.68140 _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution Sir2000 _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_ambient_temperature 120(2) _diffrn_reflns_number 271130 _reflns_number_total 79886 _diffrn_reflns_av_R_equivalents 0.060 # Number of reflections with Friedels Law is 42692 # Number of reflections without Friedels Law is 79886 # Theoretical number of reflections is about 44357 _diffrn_reflns_theta_min 0.645 _diffrn_reflns_theta_max 28.928 _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _reflns_limit_h_min -33 _reflns_limit_h_max 33 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min 0 _reflns_limit_l_max 42 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _diffrn_special_details ; The small crystal size, large unit cell and high degree of disorder within the crystl gave rise to very weak scattering despite the use of a synchrotron radiation source. As high-angle data had negligable intensity, they were not measured. ; _refine_special_details ; Due to the low number of observed data, anisotropic atomic displacement parameters were only included in the model for the rotaxane core There is a large number of disordered water molecules in the asymmetric unit. Hydrogen atoms attached to oxygen could not be identified by examination of a difference Fourier map. Hydrogen atoms on carbon atoms were placed geometrically after each cycle. All disordered PF6 counterions were idealised. Phenyl rings in rotaxane thread severely disordered: refinement with similarity restrains The Flack parameter failed to refine to an unambiguous value. Subsequently, the Friedel pairs were merged for the refinement. ; _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.01 _refine_diff_density_max 1.91 _refine_ls_number_reflns 18317 _refine_ls_number_restraints 1213 _refine_ls_number_parameters 2377 #_refine_ls_R_factor_ref 0.1752 _refine_ls_wR_factor_ref 0.1892 _refine_ls_goodness_of_fit_ref 1.0689 #_reflns_number_all 42541 _refine_ls_R_factor_all 0.2311 _refine_ls_wR_factor_all 0.2309 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 18317 _refine_ls_R_factor_gt 0.1752 _refine_ls_wR_factor_gt 0.1892 _refine_ls_shift/su_max 0.046002 _chemical_absolute_configuration syn _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _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: 1.99 2.39 0.904 ; # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # Insert your own references if required - in alphabetical order _publ_section_references ; Data collection: APEX2, Bruker AXS Inc., Madison, USA, 2004 Data reduction (frames integration): SAINT, Bruker AXS Inc., Madison, USA, 2004 Cell refinement: SAINT, Bruker AXS Inc., Madison, USA, 2004 Absorption correction: SADABS, Bruker AXS Inc., Madison, USA, 2004 Station 9.8: R. J. Cernik, W. Clegg, C. R. A. Catlow, G. Bushnell-Wye, J. V. Flaherty, G. N. Greaves, M. Hamichi, I. Burrows, D. J. Taylor and S. J. Teat, J. Synchotron Radiation 1997, 4, 279-286; 7, 40. Synchrotron chemical crystallography: W. Clegg, J. Chem. Soc., Dalton Trans. 2000, 3223-3232. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Siemens Industrial Automation, Inc (1996). Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of G\"ottingen, Federal Republic of Germany. 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 _atom_site_attached_hydrogens N1 N -0.0128(7) 0.2396(8) 0.7769(5) 0.0414 1.0000 Uani . U . . . . N2 N 0.0056(7) 0.0750(8) 0.4049(5) 0.0425 1.0000 Uani . U . . . . N3 N 0.4997(7) 0.0403(7) 0.5842(4) 0.0395 1.0000 Uani . U . . . . N4 N 0.5157(7) -0.1052(8) 0.2081(5) 0.0429 1.0000 Uani . U . . . . N5 N 0.4888(7) 0.5311(9) -0.0894(5) 0.0456 1.0000 Uani . U . . . . N6 N 0.5249(6) 0.3936(8) 0.2923(5) 0.0401 1.0000 Uani . U . . . . N7 N 1.0154(6) 0.2240(8) 0.2783(4) 0.0386 1.0000 Uani . U . . . . N8 N 1.0045(7) 0.1008(8) -0.1046(5) 0.0463 1.0000 Uani . U . . . . C601 C 0.0142(8) 0.2543(9) 0.8167(6) 0.0414 1.0000 Uani . U . . . . C602 C -0.0073(8) 0.2632(9) 0.8575(6) 0.0416 1.0000 Uani . U . . . . C603 C 0.0273(8) 0.2742(9) 0.8910(6) 0.0416 1.0000 Uani . U . . . . C604 C 0.0825(8) 0.2770(9) 0.8890(6) 0.0415 1.0000 Uani . U . . . . C605 C 0.1044(8) 0.2676(9) 0.8467(6) 0.0415 1.0000 Uani . U . . . . C606 C 0.0680(8) 0.2557(9) 0.8112(6) 0.0414 1.0000 Uani . U . . . . C607 C 0.0783(8) 0.2378(9) 0.7645(6) 0.0415 1.0000 Uani . U . . . . C608 C 0.0184(8) 0.2259(9) 0.7475(6) 0.0413 1.0000 Uani . U . . . . C609 C 0.0026(8) 0.2018(9) 0.7050(6) 0.0408 1.0000 Uani . U . . . . C610 C 0.0332(8) 0.1864(9) 0.6722(6) 0.0401 1.0000 Uani . U . . . . C611 C 0.0125(8) 0.1591(9) 0.6328(6) 0.0395 1.0000 Uani . U . . . . C612 C 0.0422(8) 0.1408(9) 0.5974(6) 0.0396 1.0000 Uani . U . . . . C613 C 0.0195(8) 0.1183(9) 0.5596(6) 0.0398 1.0000 Uani . U . . . . C614 C 0.0453(8) 0.1069(9) 0.5195(6) 0.0403 1.0000 Uani . U . . . . C615 C 0.0182(8) 0.0943(9) 0.4828(6) 0.0412 1.0000 Uani . U . . . . C616 C 0.0365(8) 0.0846(9) 0.4418(6) 0.0421 1.0000 Uani . U . . . . C617 C 0.0960(8) 0.0887(9) 0.4291(6) 0.0426 1.0000 Uani . U . . . . C618 C 0.0872(9) 0.0767(9) 0.3781(6) 0.0430 1.0000 Uani . U . . . . C619 C 0.1260(8) 0.0801(10) 0.3498(6) 0.0438 1.0000 Uani . U . . . . C620 C 0.1082(9) 0.0675(10) 0.3057(6) 0.0442 1.0000 Uani . U . . . . C621 C 0.0539(9) 0.0598(10) 0.2938(6) 0.0444 1.0000 Uani . U . . . . C622 C 0.0128(8) 0.0587(10) 0.3241(6) 0.0439 1.0000 Uani . U . . . . C623 C 0.0347(9) 0.0686(10) 0.3686(6) 0.0431 1.0000 Uani . U . . . . C624 C -0.0529(8) 0.0691(10) 0.4040(6) 0.0428 1.0000 Uani . U . . . . C625 C -0.0716(8) 0.2386(9) 0.7697(6) 0.0419 1.0000 Uani . U . . . . C626 C 0.1141(8) 0.1824(9) 0.7621(6) 0.0415 1.0000 Uani . U . . . . C627 C 0.0982(8) 0.3004(9) 0.7419(6) 0.0421 1.0000 Uani . U . . . . C628 C 0.1287(8) 0.0310(10) 0.4502(6) 0.0429 1.0000 Uani . U . . . . C629 C 0.1257(8) 0.1519(10) 0.4418(6) 0.0427 1.0000 Uani . U . . . . C630 C 0.4700(8) 0.0459(9) 0.6226(5) 0.0396 1.0000 Uani . U . . . . C631 C 0.4891(8) 0.0616(9) 0.6647(5) 0.0397 1.0000 Uani . U . . . . C632 C 0.4453(8) 0.0555(9) 0.6936(5) 0.0398 1.0000 Uani . U . . . . C633 C 0.4001(8) 0.0460(9) 0.6843(5) 0.0397 1.0000 Uani . U . . . . C634 C 0.3773(8) 0.0350(9) 0.6376(5) 0.0396 1.0000 Uani . U . . . . C635 C 0.4151(8) 0.0326(9) 0.6093(5) 0.0393 1.0000 Uani . U . . . . C636 C 0.4113(8) 0.0240(9) 0.5610(5) 0.0391 1.0000 Uani . U . . . . C637 C 0.4675(8) 0.0258(9) 0.5501(5) 0.0394 1.0000 Uani . U . . . . C638 C 0.4905(8) 0.0134(9) 0.5098(5) 0.0400 1.0000 Uani . U . . . . C639 C 0.4608(8) 0.0039(9) 0.4699(6) 0.0403 1.0000 Uani . U . . . . C640 C 0.4858(8) -0.0118(9) 0.4351(6) 0.0411 1.0000 Uani . U . . . . C641 C 0.4603(8) -0.0267(9) 0.3918(6) 0.0416 1.0000 Uani . U . . . . C642 C 0.4932(8) -0.0431(10) 0.3571(6) 0.0419 1.0000 Uani . U . . . . C643 C 0.4677(8) -0.0542(10) 0.3145(6) 0.0420 1.0000 Uani . U . . . . C644 C 0.5003(8) -0.0721(10) 0.2808(6) 0.0424 1.0000 Uani . U . . . . C645 C 0.4799(8) -0.0851(9) 0.2388(6) 0.0425 1.0000 Uani . U . . . . C646 C 0.4246(8) -0.0769(10) 0.2162(6) 0.0426 1.0000 Uani . U . . . . C647 C 0.4332(8) -0.1031(9) 0.1719(6) 0.0431 1.0000 Uani . U . . . . C648 C 0.3947(8) -0.1082(10) 0.1335(6) 0.0439 1.0000 Uani . U . . . . C649 C 0.4156(9) -0.1257(10) 0.0953(6) 0.0444 1.0000 Uani . U . . . . C650 C 0.4710(9) -0.1372(10) 0.0933(6) 0.0442 1.0000 Uani . U . . . . C651 C 0.5098(9) -0.1331(10) 0.1295(6) 0.0437 1.0000 Uani . U . . . . C652 C 0.4859(8) -0.1114(10) 0.1669(6) 0.0433 1.0000 Uani . U . . . . C653 C 0.5693(8) -0.1197(10) 0.2195(6) 0.0433 1.0000 Uani . U . . . . C654 C 0.5604(8) 0.0482(9) 0.5842(6) 0.0401 1.0000 Uani . U . . . . C655 C 0.4016(8) -0.0105(9) 0.2183(6) 0.0423 1.0000 Uani . U . . . . C656 C 0.3872(8) -0.1262(10) 0.2374(6) 0.0427 1.0000 Uani . U . . . . C657 C 0.3777(8) 0.0846(9) 0.5403(5) 0.0390 1.0000 Uani . U . . . . C658 C 0.3811(8) -0.0374(9) 0.5478(5) 0.0389 1.0000 Uani . U . . . . C659 C 0.4528(8) 0.5364(10) -0.1284(6) 0.0461 1.0000 Uani . U . . . . C660 C 0.4639(8) 0.5510(11) -0.1687(6) 0.0465 1.0000 Uani . U . . . . C661 C 0.4204(8) 0.5513(11) -0.2035(6) 0.0469 1.0000 Uani . U . . . . C662 C 0.3665(8) 0.5352(11) -0.1906(6) 0.0471 1.0000 Uani . U . . . . C663 C 0.3579(8) 0.5202(11) -0.1495(6) 0.0468 1.0000 Uani . U . . . . C664 C 0.3985(8) 0.5193(11) -0.1156(6) 0.0463 1.0000 Uani . U . . . . C665 C 0.4014(8) 0.5086(10) -0.0693(6) 0.0461 1.0000 Uani . U . . . . C666 C 0.4601(8) 0.5143(10) -0.0531(6) 0.0451 1.0000 Uani . U . . . . C667 C 0.4890(8) 0.5027(10) -0.0123(6) 0.0437 1.0000 Uani . U . . . . C668 C 0.4651(8) 0.4884(10) 0.0228(6) 0.0424 1.0000 Uani . U . . . . C669 C 0.4909(8) 0.4774(10) 0.0622(6) 0.0416 1.0000 Uani . U . . . . C670 C 0.4688(8) 0.4639(10) 0.1037(6) 0.0407 1.0000 Uani . U . . . . C671 C 0.5006(8) 0.4543(10) 0.1430(6) 0.0402 1.0000 Uani . U . . . . C672 C 0.4766(8) 0.4375(10) 0.1811(6) 0.0394 1.0000 Uani . U . . . . C673 C 0.5095(7) 0.4248(10) 0.2185(6) 0.0394 1.0000 Uani . U . . . . C674 C 0.4905(7) 0.4099(9) 0.2583(6) 0.0394 1.0000 Uani . U . . . . C675 C 0.4322(8) 0.4080(9) 0.2728(6) 0.0395 1.0000 Uani . U . . . . C676 C 0.4458(8) 0.3951(10) 0.3202(6) 0.0399 1.0000 Uani . U . . . . C677 C 0.4080(8) 0.3901(10) 0.3538(6) 0.0407 1.0000 Uani . U . . . . C678 C 0.4308(8) 0.3740(10) 0.3956(6) 0.0414 1.0000 Uani . U . . . . C679 C 0.4806(8) 0.3693(10) 0.4065(6) 0.0415 1.0000 Uani . U . . . . C680 C 0.5235(8) 0.3761(10) 0.3736(6) 0.0411 1.0000 Uani . U . . . . C681 C 0.4984(8) 0.3857(9) 0.3311(6) 0.0402 1.0000 Uani . U . . . . C682 C 0.5848(8) 0.3820(10) 0.2918(6) 0.0403 1.0000 Uani . U . . . . C683 C 0.5449(8) 0.5450(10) -0.0902(6) 0.0460 1.0000 Uani . U . . . . C684 C 0.3769(8) 0.4421(11) -0.0595(6) 0.0465 1.0000 Uani . U . . . . C685 C 0.3713(8) 0.5621(11) -0.0491(6) 0.0464 1.0000 Uani . U . . . . C686 C 0.4042(8) 0.3517(9) 0.2519(6) 0.0395 1.0000 Uani . U . . . . C687 C 0.4029(8) 0.4710(9) 0.2633(6) 0.0393 1.0000 Uani . U . . . . C688 C 0.9879(8) 0.2294(9) 0.3151(5) 0.0383 1.0000 Uani . U . . . . C689 C 1.0128(8) 0.2412(9) 0.3575(5) 0.0386 1.0000 Uani . U . . . . C690 C 0.9711(8) 0.2437(9) 0.3901(5) 0.0388 1.0000 Uani . U . . . . C691 C 0.9181(8) 0.2383(9) 0.3792(5) 0.0386 1.0000 Uani . U . . . . C692 C 0.8978(8) 0.2283(9) 0.3367(5) 0.0383 1.0000 Uani . U . . . . C693 C 0.9332(8) 0.2233(9) 0.3044(5) 0.0380 1.0000 Uani . U . . . . C694 C 0.9235(8) 0.2082(9) 0.2562(5) 0.0378 1.0000 Uani . U . . . . C695 C 0.9812(8) 0.2113(9) 0.2441(5) 0.0385 1.0000 Uani . U . . . . C696 C 0.9989(8) 0.2049(9) 0.2004(6) 0.0397 1.0000 Uani . U . . . . C697 C 0.9686(8) 0.1872(10) 0.1621(5) 0.0405 1.0000 Uani . U . . . . C698 C 0.9906(8) 0.1763(10) 0.1245(6) 0.0421 1.0000 Uani . U . . . . C699 C 0.9658(8) 0.1608(10) 0.0850(6) 0.0430 1.0000 Uani . U . . . . C700 C 0.9884(8) 0.1552(10) 0.0479(6) 0.0440 1.0000 Uani . U . . . . C701 C 0.9628(8) 0.1385(10) 0.0067(6) 0.0444 1.0000 Uani . U . . . . C702 C 0.9944(9) 0.1278(10) -0.0296(6) 0.0451 1.0000 Uani . U . . . . C703 C 0.9720(9) 0.1124(10) -0.0711(6) 0.0461 1.0000 Uani . U . . . . C704 C 0.9128(9) 0.1073(10) -0.0867(6) 0.0471 1.0000 Uani . U . . . . C705 C 0.9202(9) 0.0922(10) -0.1387(6) 0.0478 1.0000 Uani . U . . . . C706 C 0.8822(9) 0.0788(11) -0.1704(6) 0.0489 1.0000 Uani . U . . . . C707 C 0.9017(9) 0.0668(11) -0.2120(6) 0.0493 1.0000 Uani . U . . . . C708 C 0.9540(9) 0.0685(11) -0.2172(6) 0.0490 1.0000 Uani . U . . . . C709 C 0.9893(9) 0.0772(10) -0.1854(6) 0.0481 1.0000 Uani . U . . . . C710 C 0.9742(9) 0.0929(10) -0.1418(6) 0.0473 1.0000 Uani . U . . . . C711 C 1.0661(9) 0.1027(10) -0.1001(6) 0.0463 1.0000 Uani . U . . . . C712 C 1.0734(8) 0.2294(9) 0.2749(5) 0.0390 1.0000 Uani . U . . . . C713 C 0.8982(8) 0.1420(9) 0.2484(5) 0.0378 1.0000 Uani . U . . . . C714 C 0.8873(8) 0.2639(9) 0.2339(5) 0.0376 1.0000 Uani . U . . . . C715 C 0.8864(9) 0.0465(10) -0.0669(6) 0.0472 1.0000 Uani . U . . . . C716 C 0.8816(9) 0.1671(10) -0.0822(6) 0.0477 1.0000 Uani . U . . . . C101 C -0.0534(6) 0.3479(8) 0.5632(5) 0.028(3) 1.0000 Uiso . . . . . . C102 C -0.0938(6) 0.3557(7) 0.5988(5) 0.024(3) 1.0000 Uiso . . . . . . C103 C -0.1039(7) 0.2893(9) 0.6164(6) 0.034(4) 1.0000 Uiso . . . . . . C104 C -0.1248(6) 0.2435(7) 0.5794(4) 0.019(3) 1.0000 Uiso . . . . . . C105 C -0.0885(6) 0.2435(7) 0.5433(4) 0.026(3) 1.0000 Uiso D U . . . . C106 C -0.1759(10) 0.1422(12) 0.5887(8) 0.059(6) 1.0000 Uiso . . . . . . C107 C -0.1947(9) 0.1207(11) 0.6354(7) 0.051(5) 1.0000 Uiso . . . . . . C108 C -0.1553(7) 0.0771(9) 0.6546(6) 0.035(4) 1.0000 Uiso . . . . . . C109 C -0.1395(7) 0.0218(9) 0.6276(6) 0.036(4) 1.0000 Uiso . . . . . . C110 C -0.1268(11) 0.0408(12) 0.5860(7) 0.070(5) 1.0000 Uiso D U . . . . C111 C -0.0781(6) -0.0691(8) 0.6471(5) 0.025(3) 1.0000 Uiso . . . . . . C112 C -0.0525(7) -0.0944(9) 0.6940(5) 0.034(4) 1.0000 Uiso . . . . . . C113 C 0.0053(7) -0.0664(9) 0.7020(6) 0.034(4) 1.0000 Uiso . . . . . . C114 C 0.0387(6) -0.0744(8) 0.6643(5) 0.026(3) 1.0000 Uiso . . . . . . C115 C 0.0084(8) -0.0457(10) 0.6234(5) 0.045(4) 1.0000 Uiso D U . . . . C116 C 0.1358(7) -0.0682(9) 0.6742(5) 0.032(4) 1.0000 Uiso . . . . . . C117 C 0.1717(7) -0.0435(9) 0.7144(6) 0.038(4) 1.0000 Uiso . . . . . . C118 C 0.1817(6) 0.0267(8) 0.7089(5) 0.029(3) 1.0000 Uiso . . . . . . C119 C 0.2044(7) 0.0415(8) 0.6661(5) 0.033(4) 1.0000 Uiso . . . . . . C120 C 0.1708(7) 0.0089(9) 0.6280(4) 0.033(3) 1.0000 Uiso D U . . . . C121 C 0.2574(6) 0.1363(8) 0.6541(5) 0.024(3) 1.0000 Uiso . . . . . . C122 C 0.2610(6) 0.1992(7) 0.6828(5) 0.023(3) 1.0000 Uiso . . . . . . C123 C 0.2173(6) 0.2473(8) 0.6682(5) 0.028(3) 1.0000 Uiso . . . . . . C124 C 0.2142(6) 0.2575(8) 0.6188(5) 0.025(3) 1.0000 Uiso . . . . . . C125 C 0.2195(6) 0.1963(7) 0.5923(4) 0.022(3) 1.0000 Uiso D U . . . . C126 C 0.1577(8) 0.3417(11) 0.5810(7) 0.048(5) 1.0000 Uiso . . . . . . C127 C 0.1302(12) 0.3973(15) 0.6051(10) 0.082(8) 1.0000 Uiso . . . . . . C128 C 0.0747(10) 0.3740(13) 0.6133(8) 0.064(6) 1.0000 Uiso . . . . . . C129 C 0.0451(7) 0.3529(8) 0.5684(5) 0.032(4) 1.0000 Uiso . . . . . . C130 C 0.0747(8) 0.3053(10) 0.5445(5) 0.048(4) 1.0000 Uiso D U . . . . C131 C -0.1096(5) 0.2058(7) 0.5026(4) 0.032(3) 1.0000 Uiso D U . . . . C132 C -0.1278(11) 0.0002(11) 0.5443(6) 0.076(4) 1.0000 Uiso D U . . . . C133 C 0.0369(7) -0.0524(6) 0.5814(5) 0.041(3) 1.0000 Uiso D U . . . . C134 C 0.1969(5) 0.0104(9) 0.5848(5) 0.042(3) 1.0000 Uiso D U . . . . C135 C 0.2313(5) 0.2096(7) 0.5452(4) 0.028(3) 1.0000 Uiso D U . . . . C136 C 0.0482(9) 0.2855(8) 0.5000(5) 0.056(4) 1.0000 Uiso D U . . . . C201 C 0.3085(7) -0.1745(8) 0.3654(5) 0.030(3) 1.0000 Uiso . . . . . . C202 C 0.3452(9) -0.1767(12) 0.4093(7) 0.061(4) 1.0000 Uiso D U . . . . C203 C 0.3876(6) -0.2722(8) 0.3881(5) 0.027(3) 1.0000 Uiso . . . . . . C204 C 0.3487(6) -0.2776(8) 0.3469(5) 0.027(3) 1.0000 Uiso . . . . . . C205 C 0.3323(7) -0.2131(8) 0.3306(5) 0.032(4) 1.0000 Uiso . . . . . . C206 C 0.4848(7) -0.2644(9) 0.3843(6) 0.038(4) 1.0000 Uiso . . . . . . C207 C 0.5165(7) -0.2304(9) 0.4242(5) 0.036(3) 1.0000 Uiso D U . . . . C208 C 0.6004(6) -0.2360(8) 0.3884(5) 0.028(3) 1.0000 Uiso . . . . . . C209 C 0.5738(7) -0.2698(9) 0.3469(6) 0.036(4) 1.0000 Uiso . . . . . . C210 C 0.5151(6) -0.2501(8) 0.3438(5) 0.028(3) 1.0000 Uiso . . . . . . C211 C 0.6461(9) -0.1302(12) 0.3885(7) 0.057(5) 1.0000 Uiso . . . . . . C212 C 0.6555(7) -0.1023(9) 0.3463(6) 0.039(4) 1.0000 Uiso . . . . . . C213 C 0.6982(9) -0.0498(11) 0.3445(7) 0.055(5) 1.0000 Uiso . . . . . . C214 C 0.6848(8) 0.0004(10) 0.3874(6) 0.045(5) 1.0000 Uiso . . . . . . C215 C 0.6377(10) -0.0815(12) 0.4245(6) 0.060(4) 1.0000 Uiso D U . . . . C216 C 0.6281(6) 0.0981(8) 0.3690(5) 0.024(3) 1.0000 Uiso . . . . . . C217 C 0.6079(6) 0.1125(7) 0.3232(5) 0.022(3) 1.0000 Uiso . . . . . . C218 C 0.5906(6) 0.1841(8) 0.3177(5) 0.029(3) 1.0000 Uiso . . . . . . C219 C 0.5533(7) 0.2011(8) 0.3513(5) 0.032(4) 1.0000 Uiso . . . . . . C220 C 0.5908(8) 0.1209(10) 0.4023(5) 0.045(4) 1.0000 Uiso D U . . . . C221 C 0.4538(6) 0.1863(8) 0.3409(5) 0.026(3) 1.0000 Uiso . . . . . . C222 C 0.4247(6) 0.1618(7) 0.2976(5) 0.021(3) 1.0000 Uiso . . . . . . C223 C 0.3641(7) 0.1766(10) 0.2920(6) 0.040(4) 1.0000 Uiso . . . . . . C224 C 0.3375(7) 0.1526(9) 0.3344(5) 0.033(4) 1.0000 Uiso . . . . . . C225 C 0.4207(7) 0.1623(8) 0.3806(4) 0.032(3) 1.0000 Uiso D U . . . . C226 C 0.2931(6) 0.0474(8) 0.3414(5) 0.026(3) 1.0000 Uiso . . . . . . C227 C 0.3016(10) 0.0105(12) 0.3829(7) 0.069(5) 1.0000 Uiso D U . . . . C228 C 0.2546(7) -0.0753(9) 0.3536(5) 0.034(4) 1.0000 Uiso . . . . . . C229 C 0.2419(9) -0.0389(11) 0.3092(7) 0.054(5) 1.0000 Uiso . . . . . . C230 C 0.2816(7) 0.0084(9) 0.3017(6) 0.037(4) 1.0000 Uiso . . . . . . C231 C 0.4934(7) -0.2518(6) 0.4665(5) 0.039(3) 1.0000 Uiso D U . . . . C232 C 0.3193(8) -0.1500(11) 0.4489(7) 0.070(4) 1.0000 Uiso D U . . . . C233 C 0.3144(8) 0.0508(11) 0.4242(7) 0.073(4) 1.0000 Uiso D U . . . . C234 C 0.4412(6) 0.1968(7) 0.4226(3) 0.034(3) 1.0000 Uiso D U . . . . C235 C 0.6137(6) 0.1210(10) 0.4498(5) 0.052(3) 1.0000 Uiso D U . . . . C236 C 0.6313(10) -0.1044(10) 0.4710(6) 0.068(4) 1.0000 Uiso D U . . . . C301 C 0.8362(6) -0.0107(8) 0.1381(5) 0.028(3) 1.0000 Uiso . . . . . . C302 C 0.8603(7) -0.0317(8) 0.1817(5) 0.031(4) 1.0000 Uiso . . . . . . C303 C 0.9216(7) -0.0179(8) 0.1857(5) 0.031(4) 1.0000 Uiso . . . . . . C304 C 0.9468(6) -0.0425(7) 0.1445(4) 0.019(3) 1.0000 Uiso . . . . . . C305 C 0.9190(8) -0.0191(9) 0.1042(5) 0.045(4) 1.0000 Uiso D U . . . . C306 C 1.0450(7) -0.0641(8) 0.1443(5) 0.031(4) 1.0000 Uiso . . . . . . C307 C 1.0855(7) -0.0559(9) 0.1788(6) 0.039(4) 1.0000 Uiso . . . . . . C308 C 1.1072(10) 0.0079(12) 0.1833(8) 0.061(6) 1.0000 Uiso . . . . . . C309 C 1.1297(7) 0.0275(9) 0.1388(6) 0.037(4) 1.0000 Uiso . . . . . . C310 C 1.0866(13) 0.0179(17) 0.1006(9) 0.093(6) 1.0000 Uiso D U . . . . C311 C 1.1862(10) 0.1235(12) 0.1301(8) 0.062(6) 1.0000 Uiso . . . . . . C312 C 1.2040(9) 0.1746(11) 0.1649(7) 0.051(5) 1.0000 Uiso . . . . . . C313 C 1.1614(9) 0.2314(11) 0.1630(7) 0.054(5) 1.0000 Uiso . . . . . . C314 C 1.1481(10) 0.2569(12) 0.1169(8) 0.060(6) 1.0000 Uiso . . . . . . C315 C 1.1415(13) 0.2093(16) 0.0862(8) 0.088(6) 1.0000 Uiso D U . . . . C316 C 1.1021(9) 0.3602(11) 0.1100(7) 0.052(5) 1.0000 Uiso . . . . . . C317 C 1.0760(10) 0.3986(12) 0.1488(8) 0.061(6) 1.0000 Uiso . . . . . . C318 C 1.0175(9) 0.3816(11) 0.1472(7) 0.056(5) 1.0000 Uiso . . . . . . C319 C 0.9894(9) 0.3936(11) 0.1012(7) 0.051(5) 1.0000 Uiso . . . . . . C320 C 1.0174(12) 0.3580(14) 0.0651(7) 0.080(5) 1.0000 Uiso D U . . . . C321 C 0.8936(8) 0.4077(10) 0.0807(6) 0.041(4) 1.0000 Uiso . . . . . . C322 C 0.8608(7) 0.4225(8) 0.1207(5) 0.031(4) 1.0000 Uiso . . . . . . C323 C 0.8371(6) 0.3591(8) 0.1352(5) 0.026(3) 1.0000 Uiso . . . . . . C324 C 0.8080(7) 0.3213(9) 0.0990(5) 0.033(4) 1.0000 Uiso . . . . . . C325 C 0.8407(9) 0.3183(12) 0.0585(6) 0.060(4) 1.0000 Uiso D U . . . . C326 C 0.7521(7) 0.2237(8) 0.1047(5) 0.031(4) 1.0000 Uiso . . . . . . C327 C 0.7374(8) 0.1917(10) 0.1481(6) 0.042(4) 1.0000 Uiso . . . . . . C328 C 0.7798(7) 0.1397(8) 0.1605(5) 0.030(4) 1.0000 Uiso . . . . . . C329 C 0.7909(7) 0.0950(8) 0.1231(5) 0.030(4) 1.0000 Uiso . . . . . . C330 C 0.7986(7) 0.1331(8) 0.0813(5) 0.038(3) 1.0000 Uiso D U . . . . C331 C 0.8060(7) 0.0872(8) 0.0432(5) 0.046(3) 1.0000 Uiso D U . . . . C332 C 0.9953(12) 0.3838(9) 0.0206(8) 0.081(4) 1.0000 Uiso D U . . . . C333 C 1.1440(13) 0.2296(14) 0.0387(7) 0.095(5) 1.0000 Uiso D U . . . . C334 C 1.1082(12) 0.0292(15) 0.0562(9) 0.100(5) 1.0000 Uiso D U . . . . C335 C 0.8121(9) 0.2935(11) 0.0159(7) 0.072(4) 1.0000 Uiso D U . . . . C336 C 0.9363(8) -0.0565(9) 0.0647(4) 0.049(3) 1.0000 Uiso D U . . . . C401 C 0.3893(8) 0.6956(11) 0.1516(7) 0.050(5) 1.0000 Uiso . . . . . . C402 C 0.3561(6) 0.6828(8) 0.1880(5) 0.030(3) 1.0000 Uiso . . . . . . C403 C 0.3402(6) 0.6114(8) 0.1874(5) 0.024(3) 1.0000 Uiso . . . . . . C404 C 0.3070(8) 0.5938(10) 0.1456(6) 0.044(4) 1.0000 Uiso . . . . . . C405 C 0.3263(13) 0.6133(19) 0.1036(11) 0.105(7) 1.0000 Uiso D U . . . . C406 C 0.2516(8) 0.4942(10) 0.1358(6) 0.044(4) 1.0000 Uiso . . . . . . C407 C 0.2462(7) 0.4437(9) 0.1731(6) 0.035(4) 1.0000 Uiso . . . . . . C408 C 0.2896(6) 0.3922(8) 0.1718(5) 0.029(3) 1.0000 Uiso . . . . . . C409 C 0.2912(8) 0.3681(10) 0.1260(6) 0.042(4) 1.0000 Uiso . . . . . . C410 C 0.2948(8) 0.4173(10) 0.0929(5) 0.045(4) 1.0000 Uiso D U . . . . C411 C 0.3403(7) 0.2637(9) 0.1088(5) 0.034(4) 1.0000 Uiso . . . . . . C412 C 0.3641(7) 0.2169(9) 0.1413(6) 0.034(4) 1.0000 Uiso . . . . . . C413 C 0.4252(6) 0.2292(8) 0.1517(5) 0.024(3) 1.0000 Uiso . . . . . . C414 C 0.4515(6) 0.2396(8) 0.1104(5) 0.025(3) 1.0000 Uiso . . . . . . C415 C 0.4228(6) 0.2862(8) 0.0774(4) 0.032(3) 1.0000 Uiso D U . . . . C416 C 0.5524(8) 0.2329(10) 0.1146(6) 0.042(4) 1.0000 Uiso . . . . . . C417 C 0.5895(6) 0.2342(8) 0.1557(5) 0.029(3) 1.0000 Uiso . . . . . . C418 C 0.6034(7) 0.2999(9) 0.1701(5) 0.033(4) 1.0000 Uiso . . . . . . C419 C 0.6280(7) 0.3375(9) 0.1330(5) 0.033(4) 1.0000 Uiso . . . . . . C420 C 0.5908(7) 0.3316(9) 0.0914(5) 0.037(3) 1.0000 Uiso D U . . . . C421 C 0.6871(9) 0.4342(11) 0.1462(7) 0.052(5) 1.0000 Uiso . . . . . . C422 C 0.7002(10) 0.4655(13) 0.1899(8) 0.066(6) 1.0000 Uiso . . . . . . C423 C 0.6611(11) 0.5196(14) 0.1959(9) 0.071(7) 1.0000 Uiso . . . . . . C424 C 0.6535(10) 0.5638(12) 0.1571(8) 0.061(6) 1.0000 Uiso . . . . . . C425 C 0.6460(10) 0.5279(11) 0.1123(7) 0.063(4) 1.0000 Uiso D U . . . . C426 C 0.5996(10) 0.6674(12) 0.1500(8) 0.063(6) 1.0000 Uiso . . . . . . C427 C 0.5822(11) 0.7020(13) 0.1923(9) 0.070(7) 1.0000 Uiso . . . . . . C428 C 0.5167(9) 0.6852(12) 0.1901(7) 0.058(5) 1.0000 Uiso . . . . . . C429 C 0.4835(9) 0.6878(12) 0.1462(7) 0.056(5) 1.0000 Uiso . . . . . . C430 C 0.5133(10) 0.6528(13) 0.1124(7) 0.068(7) 1.0000 Uiso D U . . . . C431 C 0.4862(12) 0.6541(10) 0.0661(7) 0.082(5) 1.0000 Uiso D U . . . . C432 C 0.6505(10) 0.5713(10) 0.0724(5) 0.067(4) 1.0000 Uiso D U . . . . C433 C 0.6168(5) 0.3622(8) 0.0531(5) 0.042(3) 1.0000 Uiso D U . . . . C434 C 0.4478(7) 0.2901(6) 0.0338(4) 0.037(3) 1.0000 Uiso D U . . . . C435 C 0.2886(7) 0.390(1) 0.0466(5) 0.054(3) 1.0000 Uiso D U . . . . C436 C 0.2790(12) 0.627(2) 0.0697(8) 0.111(6) 1.0000 Uiso D U . . . . O1 O -0.0796(4) 0.3086(5) 0.5275(3) 0.025(2) 1.0000 Uiso . . . . . 1 O2 O -0.1274(5) 0.1784(6) 0.5964(4) 0.038(3) 1.0000 Uiso . . . . . 1 O3 O -0.1678(5) 0.0897(6) 0.5649(4) 0.040(3) 1.0000 Uiso . . . . . 1 O4 O -0.0914(5) -0.0029(7) 0.6527(4) 0.043(3) 1.0000 Uiso . . . . . 1 O5 O -0.0427(4) -0.0795(5) 0.6159(3) 0.027(2) 1.0000 Uiso . . . . . 1 O6 O 0.0865(4) -0.0383(5) 0.6736(3) 0.027(2) 1.0000 Uiso . . . . . 1 O7 O 0.1612(5) -0.0581(6) 0.6359(4) 0.037(3) 1.0000 Uiso . . . . . 1 O8 O 0.2069(4) 0.1091(5) 0.6610(3) 0.029(2) 1.0000 Uiso . . . . . 1 O9 O 0.2624(4) 0.1551(5) 0.6107(3) 0.024(2) 1.0000 Uiso . . . . . 1 O10 O 0.1629(5) 0.2853(6) 0.6070(4) 0.033(3) 1.0000 Uiso . . . . . 1 O11 O 0.1281(5) 0.3280(7) 0.5403(4) 0.048(3) 1.0000 Uiso . . . . . 1 O12 O -0.0065(4) 0.3248(5) 0.5794(3) 0.028(2) 1.0000 Uiso . . . . . 1 O13 O -0.0700(5) 0.3990(6) 0.6298(4) 0.040(3) 1.0000 Uiso . . . . . 1 O14 O -0.1452(6) 0.2937(7) 0.6473(5) 0.052(3) 1.0000 Uiso . . . . . 1 O15 O -0.2058(7) 0.1781(9) 0.6549(6) 0.076(5) 1.0000 Uiso . . . . . 1 O16 O -0.1733(7) 0.0508(9) 0.6941(6) 0.075(5) 1.0000 Uiso . . . . . 1 O17 O -0.0829(5) -0.0788(7) 0.7276(4) 0.046(3) 1.0000 Uiso . . . . . 1 O18 O 0.0306(5) -0.0967(6) 0.7377(4) 0.035(3) 1.0000 Uiso . . . . . 1 O19 O 0.1446(5) -0.0588(6) 0.7536(4) 0.040(3) 1.0000 Uiso . . . . . 1 O20 O 0.2154(6) 0.0562(8) 0.7450(5) 0.063(4) 1.0000 Uiso . . . . . 1 O21 O 0.2553(5) 0.1796(6) 0.7264(4) 0.039(3) 1.0000 Uiso . . . . . 1 O22 O 0.2242(5) 0.3106(6) 0.6891(4) 0.042(3) 1.0000 Uiso . . . . . 1 O23 O 0.1612(9) 0.4103(11) 0.6411(7) 0.096(6) 1.0000 Uiso . . . . . 1 O24 O 0.0415(7) 0.4263(9) 0.6301(6) 0.076(5) 1.0000 Uiso . . . . . 1 O25 O 0.0425(6) 0.3367(8) 0.4713(5) 0.065(3) 1.0000 Uiso D U . . . 1 O26 O 0.2775(4) 0.2449(6) 0.5412(4) 0.040(3) 1.0000 Uiso D U . . . 1 O27 O 0.2494(5) -0.0106(7) 0.5875(4) 0.051(3) 1.0000 Uiso D U . . . 1 O28 O -0.1082(7) 0.0266(9) 0.5079(5) 0.078(4) 1.0000 Uiso D U . . . 1 O29 O 0.0473(5) -0.1151(6) 0.5692(4) 0.043(3) 1.0000 Uiso D U . . . 1 O30 O -0.1595(4) 0.2274(6) 0.4861(4) 0.040(3) 1.0000 Uiso D U . . . 1 O101 O 0.2584(6) -0.0354(7) 0.3857(5) 0.053(3) 1.0000 Uiso . . . . . 1 O102 O 0.3023(6) -0.1102(7) 0.3508(5) 0.054(4) 1.0000 Uiso . . . . . 1 O103 O 0.3602(5) -0.2418(6) 0.4194(4) 0.040(3) 1.0000 Uiso . . . . . 1 O104 O 0.4335(4) -0.2355(5) 0.3778(3) 0.027(2) 1.0000 Uiso . . . . . 1 O105 O 0.5702(5) -0.2531(6) 0.4257(4) 0.034(3) 1.0000 Uiso . . . . . 1 O106 O 0.5987(4) -0.1687(5) 0.3808(3) 0.026(2) 1.0000 Uiso . . . . . 1 O107 O 0.6800(6) -0.0319(7) 0.4236(4) 0.051(3) 1.0000 Uiso . . . . . 1 O108 O 0.6345(4) 0.0280(6) 0.3719(4) 0.032(3) 1.0000 Uiso . . . . . 1 O109 O 0.5751(4) 0.1879(5) 0.3945(3) 0.028(2) 1.0000 Uiso . . . . . 1 O110 O 0.5050(4) 0.1582(5) 0.3434(3) 0.026(2) 1.0000 Uiso . . . . . 1 O111 O 0.3648(5) 0.1804(7) 0.3717(4) 0.044(3) 1.0000 Uiso . . . . . 1 O112 O 0.3403(5) 0.0858(6) 0.3350(4) 0.037(3) 1.0000 Uiso . . . . . 1 O113 O 0.2677(6) 0.0434(7) 0.2647(5) 0.057(4) 1.0000 Uiso . . . . . 1 O114 O 0.2336(6) -0.0876(8) 0.2755(5) 0.057(4) 1.0000 Uiso . . . . . 1 O115 O 0.2962(6) -0.2177(8) 0.2927(5) 0.057(4) 1.0000 Uiso . . . . . 1 O116 O 0.3772(5) -0.3164(6) 0.3147(4) 0.037(3) 1.0000 Uiso . . . . . 1 O117 O 0.4858(5) -0.2881(6) 0.3095(4) 0.041(3) 1.0000 Uiso . . . . . 1 O118 O 0.6000(6) -0.2532(7) 0.3111(4) 0.049(3) 1.0000 Uiso . . . . . 1 O119 O 0.6688(6) -0.1488(8) 0.3133(5) 0.058(4) 1.0000 Uiso . . . . . 1 O120 O 0.7005(7) -0.0157(9) 0.3072(6) 0.072(5) 1.0000 Uiso . . . . . 1 O121 O 0.6485(5) 0.1014(6) 0.2919(4) 0.040(3) 1.0000 Uiso . . . . . 1 O122 O 0.5625(5) 0.1986(6) 0.2766(4) 0.033(3) 1.0000 Uiso . . . . . 1 O123 O 0.4514(5) 0.1904(6) 0.2642(4) 0.034(3) 1.0000 Uiso . . . . . 1 O124 O 0.3371(5) 0.1510(7) 0.2573(4) 0.045(3) 1.0000 Uiso . . . . . 1 O125 O 0.2719(7) 0.0900(9) 0.4328(6) 0.076(4) 1.0000 Uiso D U . . . 1 O126 O 0.2723(7) -0.1825(9) 0.4550(6) 0.082(4) 1.0000 Uiso D U . . . 1 O127 O 0.4958(5) -0.3177(5) 0.4742(4) 0.044(3) 1.0000 Uiso D U . . . 1 O128 O 0.6138(7) -0.0596(9) 0.4999(6) 0.076(4) 1.0000 Uiso D U . . . 1 O129 O 0.6610(6) 0.1556(8) 0.4543(5) 0.063(3) 1.0000 Uiso D U . . . 1 O130 O 0.4228(5) 0.1655(6) 0.4579(3) 0.038(3) 1.0000 Uiso D U . . . 1 O201 O 0.3672(4) 0.2662(6) 0.0707(3) 0.030(2) 1.0000 Uiso . . . . . 1 O202 O 0.3405(4) 0.3266(5) 0.1281(3) 0.023(2) 1.0000 Uiso . . . . . 1 O203 O 0.2513(5) 0.4623(6) 0.0966(4) 0.034(3) 1.0000 Uiso . . . . . 1 O204 O 0.3043(5) 0.5236(6) 0.1463(4) 0.035(3) 1.0000 Uiso . . . . . 1 O205 O 0.3560(6) 0.6799(8) 0.1102(5) 0.055(4) 1.0000 Uiso . . . . . 1 O206 O 0.4332(5) 0.6590(7) 0.1521(4) 0.046(3) 1.0000 Uiso . . . . . 1 O207 O 0.5704(8) 0.6773(10) 0.1144(6) 0.082(5) 1.0000 Uiso . . . . . 1 O208 O 0.6868(6) 0.4783(7) 0.1093(4) 0.050(3) 1.0000 Uiso . . . . . 1 O209 O 0.6345(5) 0.4042(6) 0.1458(4) 0.040(3) 1.0000 Uiso . . . . . 1 O210 O 0.5789(4) 0.2670(5) 0.0809(3) 0.029(2) 1.0000 Uiso . . . . . 1 O211 O 0.5053(4) 0.2678(5) 0.1225(3) 0.025(2) 1.0000 Uiso . . . . . 1 O212 O 0.6055(8) 0.6013(11) 0.1619(7) 0.090(6) 1.0000 Uiso . . . . . 1 O213 O 0.2836(5) 0.3407(6) 0.2019(4) 0.039(3) 1.0000 Uiso . . . . . 1 O214 O 0.2480(5) 0.4794(6) 0.2128(4) 0.043(3) 1.0000 Uiso . . . . . 1 O215 O 0.3102(5) 0.5966(6) 0.2248(4) 0.042(3) 1.0000 Uiso . . . . . 1 O216 O 0.3887(5) 0.6983(6) 0.2261(4) 0.037(3) 1.0000 Uiso . . . . . 1 O217 O 0.6745(7) 0.5528(9) 0.2349(6) 0.074(5) 1.0000 Uiso . . . . . 1 O218 O 0.7001(6) 0.4167(8) 0.2242(5) 0.058(4) 1.0000 Uiso . . . . . 1 O219 O 0.6432(6) 0.3016(8) 0.2077(5) 0.060(4) 1.0000 Uiso . . . . . 1 O220 O 0.5625(5) 0.2026(7) 0.1892(4) 0.047(3) 1.0000 Uiso . . . . . 1 O221 O 0.4505(5) 0.1801(6) 0.1742(4) 0.035(3) 1.0000 Uiso . . . . . 1 O222 O 0.3381(4) 0.2213(5) 0.1803(3) 0.030(2) 1.0000 Uiso . . . . . 1 O223 O 0.4524(5) 0.2294(6) 0.0158(4) 0.044(3) 1.0000 Uiso D U . . . 1 O224 O 0.2467(6) 0.3472(8) 0.0390(5) 0.063(3) 1.0000 Uiso D U . . . 1 O225 O 0.3043(10) 0.6157(14) 0.0325(8) 0.120(6) 1.0000 Uiso D U . . . 1 O226 O 0.4874(8) 0.7169(9) 0.0510(6) 0.084(5) 1.0000 Uiso D U . . . 1 O227 O 0.4947(5) 0.7283(6) 0.2218(4) 0.043(3) 1.0000 Uiso . . . . . 1 O228 O 0.6053(9) 0.6826(12) 0.2288(7) 0.097(6) 1.0000 Uiso . . . . . 1 O229 O 0.6376(7) 0.5378(8) 0.0344(5) 0.071(4) 1.0000 Uiso D U . . . 1 O230 O 0.6649(5) 0.3330(7) 0.0456(4) 0.048(3) 1.0000 Uiso D U . . . 1 O301 O 1.0675(5) -0.0498(6) 0.1020(4) 0.042(3) 1.0000 Uiso . . . . . 1 O302 O 1.1370(6) 0.0994(7) 0.1389(4) 0.050(3) 1.0000 Uiso . . . . . 1 O303 O 1.1808(6) 0.1604(8) 0.0877(5) 0.060(4) 1.0000 Uiso . . . . . 1 O304 O 1.1016(5) 0.2968(6) 0.1179(4) 0.042(3) 1.0000 Uiso . . . . . 1 O305 O 1.0779(8) 0.3830(10) 0.0711(6) 0.085(5) 1.0000 Uiso . . . . . 1 O306 O 0.9364(4) 0.3683(6) 0.0986(4) 0.031(2) 1.0000 Uiso . . . . . 1 O307 O 0.8639(5) 0.3798(6) 0.0469(4) 0.036(3) 1.0000 Uiso . . . . . 1 O308 O 0.8016(5) 0.2581(6) 0.1140(4) 0.037(3) 1.0000 Uiso . . . . . 1 O309 O 0.7562(4) 0.1767(6) 0.0719(3) 0.031(2) 1.0000 Uiso . . . . . 1 O310 O 0.8370(5) 0.0589(6) 0.1372(4) 0.034(3) 1.0000 Uiso . . . . . 1 O311 O 0.8635(5) -0.0376(6) 0.1039(4) 0.036(3) 1.0000 Uiso . . . . . 1 O312 O 1.0014(5) -0.0166(6) 0.1489(4) 0.033(3) 1.0000 Uiso . . . . . 1 O313 O 1.0583(7) -0.0728(8) 0.2182(5) 0.065(4) 1.0000 Uiso . . . . . 1 O314 O 1.1545(8) 0.0114(11) 0.2149(7) 0.091(6) 1.0000 Uiso . . . . . 1 O315 O 1.2064(7) 0.1471(8) 0.2054(5) 0.064(4) 1.0000 Uiso . . . . . 1 O316 O 1.1812(6) 0.2846(7) 0.1917(5) 0.054(4) 1.0000 Uiso . . . . . 1 O317 O 1.1036(6) 0.3806(8) 0.1877(5) 0.057(4) 1.0000 Uiso . . . . . 1 O318 O 0.9938(5) 0.4204(6) 0.1788(4) 0.042(3) 1.0000 Uiso . . . . . 1 O319 O 0.8893(5) 0.4567(7) 0.1555(4) 0.045(3) 1.0000 Uiso . . . . . 1 O320 O 0.8047(5) 0.3668(6) 0.1695(4) 0.036(3) 1.0000 Uiso . . . . . 1 O322 O 0.7343(6) 0.2390(7) 0.1796(5) 0.053(3) 1.0000 Uiso . . . . . 1 O323 O 0.7671(5) 0.1039(7) 0.1973(4) 0.046(3) 1.0000 Uiso . . . . . 1 O324 O 0.8352(6) 0.0003(7) 0.2151(4) 0.051(3) 1.0000 Uiso . . . . . 1 O325 O 0.9464(5) -0.0452(6) 0.2234(4) 0.041(3) 1.0000 Uiso . . . . . 1 O326 O 1.1486(9) -0.0131(11) 0.0473(7) 0.104(5) 1.0000 Uiso D U . . . 1 O327 O 1.1180(9) 0.1916(11) 0.0068(7) 0.102(5) 1.0000 Uiso D U . . . 1 O328 O 0.9916(8) 0.4502(9) 0.0162(6) 0.083(4) 1.0000 Uiso D U . . . 1 O329 O 0.9174(6) -0.0256(7) 0.0270(4) 0.052(3) 1.0000 Uiso D U . . . 1 O330 O 0.7599(8) 0.0569(13) 0.0261(8) 0.048(4) 0.5000 Uiso D U . . . 1 O331 O 0.8190(10) 0.1182(12) 0.0062(6) 0.046(4) 0.5000 Uiso D U . . . 1 O332 O 0.7697(7) 0.3348(10) 0.0055(6) 0.084(4) 1.0000 Uiso D U . . . 1 O501 O 0.8507(5) 0.3474(6) 0.4450(4) 0.035(3) 1.0000 Uiso . . . . . 2 O502 O 0.3178(7) 0.2027(8) 0.4658(5) 0.066(4) 1.0000 Uiso . . . . . 2 O503 O 0.7978(10) 0.6492(12) 0.0402(8) 0.108(7) 1.0000 Uiso . . . . . 2 O504 O 0.2938(11) 0.7720(14) 0.0565(9) 0.122(8) 1.0000 Uiso . . . . . 2 O505 O 0.8122(13) 0.5192(17) 0.0306(10) 0.147(10) 1.0000 Uiso . . . . . 2 O506 O 0.7049(11) 0.4471(15) 0.0058(9) 0.130(9) 1.0000 Uiso . . . . . 2 O507 O 0.7601(12) 0.3053(15) 0.2727(10) 0.058(7) 0.5000 Uiso . . . . . 2 O508 O 0.8872(13) 0.3656(16) -0.0465(10) 0.063(8) 0.5000 Uiso . . . . . 2 O509 O 0.8375(6) 0.5574(8) 0.1766(5) 0.060(4) 1.0000 Uiso . . . . . 2 O510 O 0.7402(8) 0.1677(9) 0.2735(6) 0.079(5) 1.0000 Uiso . . . . . 2 O511 O 0.1236(7) 0.8895(9) 0.2899(6) 0.074(5) 1.0000 Uiso . . . . . 2 O512 O 0.7638(10) 0.1777(13) 0.7443(8) 0.110(7) 1.0000 Uiso . . . . . 2 O513 O 0.9037(9) 0.9817(12) 0.3020(8) 0.106(7) 1.0000 Uiso . . . . . 2 O514 O 0.1970(9) 0.9007(11) 0.4813(7) 0.095(6) 1.0000 Uiso . . . . . 2 O515 O 0.2678(9) 0.9821(11) 0.1788(7) 0.100(6) 1.0000 Uiso . . . . . 2 P1 P 0.2810(4) 0.3245(5) 0.8268(3) 0.150(3) 1.0000 Uiso D U . . . . P2 P 0.7908(3) 0.3024(4) 0.8463(2) 0.112(2) 1.0000 Uiso D U . . . . P3 P 0.7181(3) 0.3167(4) 0.3532(3) 0.121(2) 1.0000 Uiso D U . . . . P4 P 0.2227(6) 0.2932(8) 0.3591(5) 0.131(5) 0.5000 Uiso D U . . . . F1 F 0.2939(8) 0.2649(8) 0.7954(6) 0.154(5) 1.0000 Uiso D U . . . . F2 F 0.2686(8) 0.3839(8) 0.8583(6) 0.152(5) 1.0000 Uiso D U . . . . F3 F 0.3021(8) 0.3752(8) 0.7922(5) 0.155(5) 1.0000 Uiso D U . . . . F4 F 0.3411(5) 0.3195(10) 0.8502(6) 0.151(5) 1.0000 Uiso D U . . . . F5 F 0.2607(8) 0.2742(9) 0.8619(5) 0.160(5) 1.0000 Uiso D U . . . . F6 F 0.2207(5) 0.3292(10) 0.8038(6) 0.153(5) 1.0000 Uiso D U . . . . F7 F 0.7848(7) 0.3128(9) 0.7945(3) 0.134(4) 1.0000 Uiso D U . . . . F8 F 0.7977(6) 0.2913(8) 0.8980(3) 0.120(4) 1.0000 Uiso D U . . . . F9 F 0.7264(4) 0.3074(8) 0.8481(5) 0.123(4) 1.0000 Uiso D U . . . . F10 F 0.7857(7) 0.2249(5) 0.8399(5) 0.123(4) 1.0000 Uiso D U . . . . F11 F 0.8554(4) 0.2974(8) 0.8458(5) 0.116(4) 1.0000 Uiso D U . . . . F12 F 0.7953(6) 0.3798(5) 0.8531(5) 0.107(4) 1.0000 Uiso D U . . . . F13 F 0.7778(4) 0.3104(9) 0.3371(5) 0.129(4) 1.0000 Uiso D U . . . . F14 F 0.6582(4) 0.3231(8) 0.3691(5) 0.117(4) 1.0000 Uiso D U . . . . F15 F 0.6929(6) 0.2937(8) 0.3059(4) 0.125(4) 1.0000 Uiso D U . . . . F16 F 0.7204(7) 0.2419(5) 0.3688(5) 0.124(4) 1.0000 Uiso D U . . . . F17 F 0.7426(6) 0.3399(8) 0.4005(4) 0.121(4) 1.0000 Uiso D U . . . . F18 F 0.7157(7) 0.3915(5) 0.3377(5) 0.119(4) 1.0000 Uiso D U . . . . F19 F 0.2580(11) 0.2882(16) 0.3176(7) 0.131(6) 0.5000 Uiso D U . 1 1 . F20 F 0.2274(12) 0.3712(9) 0.3584(10) 0.125(6) 0.5000 Uiso D U . 1 1 . F21 F 0.1883(10) 0.2983(15) 0.4009(7) 0.126(6) 0.5000 Uiso D U . 1 1 . F22 F 0.1681(9) 0.2976(16) 0.3275(8) 0.136(6) 0.5000 Uiso D U . 1 1 . F23 F 0.2771(9) 0.2889(16) 0.3910(8) 0.133(6) 0.5000 Uiso D U . 1 1 . F24 F 0.2177(12) 0.2151(9) 0.3600(10) 0.133(6) 0.5000 Uiso D U . 1 1 . P100 P 0.7112(4) 0.3121(5) 0.3886(4) 0.080(3) 0.5000 Uiso D U . 1 2 . F100 F 0.6922(9) 0.2699(10) 0.3461(5) 0.085(5) 0.5000 Uiso D U . 1 2 . F200 F 0.7301(9) 0.3543(9) 0.4310(5) 0.081(5) 0.5000 Uiso D U . 1 2 . F300 F 0.6527(6) 0.3029(11) 0.4066(7) 0.082(5) 0.5000 Uiso D U . 1 2 . F400 F 0.7321(8) 0.2466(8) 0.4131(7) 0.085(5) 0.5000 Uiso D U . 1 2 . F500 F 0.7698(6) 0.3214(11) 0.3707(7) 0.080(5) 0.5000 Uiso D U . 1 2 . F600 F 0.6905(9) 0.3777(8) 0.3642(7) 0.085(5) 0.5000 Uiso D U . 1 2 . H6021 H -0.0460 0.2568 0.8570 0.0592 1.0000 Uiso . . . . . . H6031 H 0.0139 0.2816 0.9170 0.0592 1.0000 Uiso . . . . . . H6041 H 0.1061 0.2851 0.9141 0.0591 1.0000 Uiso . . . . . . H6051 H 0.1419 0.2682 0.8451 0.0590 1.0000 Uiso . . . . . . H6091 H -0.0352 0.1950 0.6995 0.0571 1.0000 Uiso . . . . . . H6101 H 0.0715 0.1963 0.6765 0.0562 1.0000 Uiso . . . . . . H6111 H -0.0258 0.1484 0.6287 0.0552 1.0000 Uiso . . . . . . H6121 H 0.0790 0.1503 0.6002 0.0562 1.0000 Uiso . . . . . . H6131 H -0.0162 0.1035 0.5596 0.0571 1.0000 Uiso . . . . . . H6141 H 0.0843 0.1129 0.5199 0.0570 1.0000 Uiso . . . . . . H6151 H -0.0199 0.0879 0.4859 0.0580 1.0000 Uiso . . . . . . H6191 H 0.1646 0.0897 0.3589 0.0609 1.0000 Uiso . . . . . . H6201 H 0.1302 0.0622 0.2827 0.0612 1.0000 Uiso . . . . . . H6211 H 0.0370 0.0532 0.2649 0.0620 1.0000 Uiso . . . . . . H6221 H -0.0240 0.0563 0.3141 0.0608 1.0000 Uiso . . . . . . H6251 H -0.0835 0.2500 0.7411 0.0740 1.0000 Uiso . . . . . . H6252 H -0.0851 0.1987 0.7793 0.0740 1.0000 Uiso . . . . . . H6253 H -0.0855 0.2744 0.7898 0.0739 1.0000 Uiso . . . . . . H6261 H 0.1250 0.1782 0.7327 0.0720 1.0000 Uiso . . . . . . H6262 H 0.1464 0.1883 0.7810 0.0720 1.0000 Uiso . . . . . . H6263 H 0.0957 0.1439 0.7695 0.0719 1.0000 Uiso . . . . . . H6271 H 0.1038 0.2939 0.7129 0.0740 1.0000 Uiso . . . . . . H6272 H 0.1340 0.3132 0.7579 0.0741 1.0000 Uiso . . . . . . H6273 H 0.0738 0.3355 0.7464 0.0740 1.0000 Uiso . . . . . . H6281 H 0.1670 0.0396 0.4525 0.0738 1.0000 Uiso . . . . . . H6282 H 0.1170 0.0203 0.4784 0.0741 1.0000 Uiso . . . . . . H6283 H 0.1231 -0.0086 0.4317 0.0738 1.0000 Uiso . . . . . . H6291 H 0.1604 0.1524 0.4300 0.0740 1.0000 Uiso . . . . . . H6292 H 0.1307 0.1537 0.4733 0.0739 1.0000 Uiso . . . . . . H6293 H 0.1050 0.1888 0.4313 0.0740 1.0000 Uiso . . . . . . H6311 H 0.5236 0.0745 0.6730 0.0540 1.0000 Uiso . . . . . . H6321 H 0.4582 0.0637 0.7233 0.0529 1.0000 Uiso . . . . . . H6331 H 0.3744 0.0457 0.7069 0.0532 1.0000 Uiso . . . . . . H6341 H 0.3396 0.0285 0.6285 0.0531 1.0000 Uiso . . . . . . H6381 H 0.5284 0.0093 0.5098 0.0549 1.0000 Uiso . . . . . . H6391 H 0.4222 0.0073 0.4684 0.0550 1.0000 Uiso . . . . . . H6401 H 0.5238 -0.0158 0.4392 0.0559 1.0000 Uiso . . . . . . H6441 H 0.5392 -0.0752 0.2859 0.0580 1.0000 Uiso . . . . . . H6481 H 0.3585 -0.1034 0.1363 0.0601 1.0000 Uiso . . . . . . H6491 H 0.3915 -0.1302 0.0690 0.0611 1.0000 Uiso . . . . . . H6501 H 0.4824 -0.1478 0.0666 0.0610 1.0000 Uiso . . . . . . H6511 H 0.5488 -0.1461 0.1294 0.0599 1.0000 Uiso . . . . . . H6541 H 0.5723 0.0219 0.5606 0.0690 1.0000 Uiso . . . . . . H6542 H 0.5756 0.0322 0.6116 0.0690 1.0000 Uiso . . . . . . H6543 H 0.5680 0.0932 0.5806 0.0689 1.0000 Uiso . . . . . . H6561 H 0.3495 -0.1171 0.2300 0.0741 1.0000 Uiso . . . . . . H6562 H 0.3944 -0.1272 0.2689 0.0739 1.0000 Uiso . . . . . . H6563 H 0.3945 -0.1711 0.2267 0.0740 1.0000 Uiso . . . . . . H6571 H 0.3710 0.0812 0.5095 0.0661 1.0000 Uiso . . . . . . H6572 H 0.3977 0.1257 0.5469 0.0659 1.0000 Uiso . . . . . . H6573 H 0.3434 0.0888 0.5532 0.0659 1.0000 Uiso . . . . . . H6581 H 0.3700 -0.0357 0.5183 0.0671 1.0000 Uiso . . . . . . H6582 H 0.4048 -0.0726 0.5553 0.0671 1.0000 Uiso . . . . . . H6583 H 0.3501 -0.0401 0.5656 0.0670 1.0000 Uiso . . . . . . H6601 H 0.5005 0.5650 -0.1734 0.0660 1.0000 Uiso . . . . . . H6621 H 0.3373 0.5361 -0.2130 0.0671 1.0000 Uiso . . . . . . H6631 H 0.3224 0.5094 -0.1411 0.0669 1.0000 Uiso . . . . . . H6671 H 0.5269 0.5044 -0.0100 0.0630 1.0000 Uiso . . . . . . H6681 H 0.4270 0.4883 0.0191 0.0610 1.0000 Uiso . . . . . . H6691 H 0.5281 0.4778 0.0633 0.0603 1.0000 Uiso . . . . . . H6701 H 0.4313 0.4623 0.1030 0.0570 1.0000 Uiso . . . . . . H6721 H 0.4387 0.4327 0.1841 0.0541 1.0000 Uiso . . . . . . H6731 H 0.5484 0.4250 0.2150 0.0530 1.0000 Uiso . . . . . . H6771 H 0.3702 0.3952 0.3479 0.0550 1.0000 Uiso . . . . . . H6781 H 0.4039 0.3590 0.4161 0.0561 1.0000 Uiso . . . . . . H6791 H 0.4915 0.3672 0.4379 0.0561 1.0000 Uiso . . . . . . H6801 H 0.5612 0.3725 0.3822 0.0550 1.0000 Uiso . . . . . . H6821 H 0.5984 0.3649 0.3194 0.0682 1.0000 Uiso . . . . . . H6822 H 0.6037 0.4208 0.2853 0.0682 1.0000 Uiso . . . . . . H6823 H 0.5902 0.3493 0.2696 0.0679 1.0000 Uiso . . . . . . H6831 H 0.5586 0.5663 -0.0646 0.0820 1.0000 Uiso . . . . . . H6832 H 0.5510 0.5700 -0.1162 0.0821 1.0000 Uiso . . . . . . H6833 H 0.5646 0.5020 -0.0931 0.0818 1.0000 Uiso . . . . . . H6841 H 0.3791 0.4363 -0.0276 0.0840 1.0000 Uiso . . . . . . H6842 H 0.3993 0.4071 -0.0708 0.0840 1.0000 Uiso . . . . . . H6843 H 0.3411 0.4374 -0.0711 0.0841 1.0000 Uiso . . . . . . H6851 H 0.3744 0.5525 -0.0171 0.0831 1.0000 Uiso . . . . . . H6852 H 0.3896 0.6037 -0.0518 0.0829 1.0000 Uiso . . . . . . H6853 H 0.3354 0.5638 -0.0588 0.0831 1.0000 Uiso . . . . . . H6861 H 0.3655 0.3523 0.2596 0.0670 1.0000 Uiso . . . . . . H6862 H 0.4199 0.3128 0.2614 0.0670 1.0000 Uiso . . . . . . H6863 H 0.4019 0.3567 0.2205 0.0670 1.0000 Uiso . . . . . . H6891 H 1.0488 0.2481 0.3625 0.0521 1.0000 Uiso . . . . . . H6901 H 0.9832 0.2521 0.4203 0.0519 1.0000 Uiso . . . . . . H6911 H 0.8923 0.2400 0.4002 0.0519 1.0000 Uiso . . . . . . H6921 H 0.8624 0.2282 0.3272 0.0509 1.0000 Uiso . . . . . . H6961 H 1.0366 0.2182 0.1978 0.0560 1.0000 Uiso . . . . . . H6971 H 0.9309 0.1812 0.1633 0.0581 1.0000 Uiso . . . . . . H6981 H 1.0281 0.1736 0.1262 0.0611 1.0000 Uiso . . . . . . H6991 H 0.9264 0.1620 0.0799 0.0631 1.0000 Uiso . . . . . . H7001 H 1.0296 0.1543 0.0534 0.0640 1.0000 Uiso . . . . . . H7021 H 1.0340 0.1313 -0.0255 0.0661 1.0000 Uiso . . . . . . H7061 H 0.8459 0.0685 -0.1641 0.0719 1.0000 Uiso . . . . . . H7071 H 0.8755 0.0610 -0.2367 0.0722 1.0000 Uiso . . . . . . H7081 H 0.9662 0.0624 -0.2462 0.0720 1.0000 Uiso . . . . . . H7091 H 1.0254 0.0754 -0.1902 0.0700 1.0000 Uiso . . . . . . H7111 H 1.0811 0.0762 -0.1213 0.0850 1.0000 Uiso . . . . . . H7112 H 1.0782 0.1474 -0.1016 0.0851 1.0000 Uiso . . . . . . H7113 H 1.0780 0.0860 -0.0705 0.0850 1.0000 Uiso . . . . . . H7121 H 1.0827 0.2287 0.2459 0.0670 1.0000 Uiso . . . . . . H7122 H 1.0866 0.2711 0.2886 0.0670 1.0000 Uiso . . . . . . H7123 H 1.0933 0.1950 0.2918 0.0671 1.0000 Uiso . . . . . . H7141 H 0.8799 0.2565 0.2031 0.0620 1.0000 Uiso . . . . . . H7142 H 0.9062 0.3044 0.2388 0.0620 1.0000 Uiso . . . . . . H7143 H 0.8528 0.2666 0.2467 0.0621 1.0000 Uiso . . . . . . H7151 H 0.8453 0.0503 -0.0707 0.0859 1.0000 Uiso . . . . . . H7152 H 0.8957 0.0056 -0.0826 0.0860 1.0000 Uiso . . . . . . H7153 H 0.8977 0.0434 -0.0368 0.0861 1.0000 Uiso . . . . . . H7161 H 0.8453 0.1651 -0.1010 0.0870 1.0000 Uiso . . . . . . H7162 H 0.8997 0.2049 -0.0943 0.0870 1.0000 Uiso . . . . . . H7163 H 0.8728 0.1760 -0.0541 0.0871 1.0000 Uiso . . . . . . H1011 H -0.0465 0.3917 0.5514 0.0400 1.0000 Uiso . . . . . . H1021 H -0.1298 0.3737 0.5862 0.0411 1.0000 Uiso . . . . . . H1031 H -0.0705 0.2708 0.6323 0.0550 1.0000 Uiso . . . . . . H1041 H -0.1615 0.2572 0.5676 0.0270 1.0000 Uiso . . . . . . H1051 H -0.0523 0.2254 0.5538 0.0392 1.0000 Uiso . . . . . . H1061 H -0.2037 0.1667 0.5713 0.0880 1.0000 Uiso . . . . . . H1071 H -0.2273 0.0963 0.6301 0.0881 1.0000 Uiso . . . . . . H1081 H -0.1208 0.1020 0.6629 0.0409 1.0000 Uiso . . . . . . H1091 H -0.1667 -0.0121 0.6255 0.0499 1.0000 Uiso . . . . . . H1101 H -0.0890 0.0613 0.5894 0.0980 1.0000 Uiso . . . . . . H1111 H -0.1120 -0.0956 0.6400 0.0359 1.0000 Uiso . . . . . . H1121 H -0.0497 -0.1427 0.6955 0.0629 1.0000 Uiso . . . . . . H1131 H 0.0022 -0.0188 0.7078 0.0449 1.0000 Uiso . . . . . . H1141 H 0.0477 -0.1207 0.6579 0.0390 1.0000 Uiso . . . . . . H1151 H 0.0015 0.0051 0.6291 0.0610 1.0000 Uiso . . . . . . H1161 H 0.1303 -0.1168 0.6786 0.0420 1.0000 Uiso . . . . . . H1171 H 0.2087 -0.0677 0.7137 0.0540 1.0000 Uiso . . . . . . H1181 H 0.1454 0.0453 0.7072 0.0370 1.0000 Uiso . . . . . . H1191 H 0.2426 0.0248 0.6667 0.0473 1.0000 Uiso . . . . . . H1201 H 0.1354 0.0318 0.6242 0.0409 1.0000 Uiso . . . . . . H1211 H 0.2871 0.1048 0.6622 0.0281 1.0000 Uiso . . . . . . H1221 H 0.2968 0.2192 0.6825 0.0299 1.0000 Uiso . . . . . . H1231 H 0.1824 0.2309 0.6743 0.0430 1.0000 Uiso . . . . . . H1241 H 0.2420 0.2912 0.6111 0.0389 1.0000 Uiso . . . . . . H1251 H 0.1856 0.1720 0.5935 0.0343 1.0000 Uiso . . . . . . H1261 H 0.1945 0.3573 0.5777 0.0677 1.0000 Uiso . . . . . . H1271 H 0.1281 0.4365 0.5877 0.1180 1.0000 Uiso . . . . . . H1281 H 0.0779 0.3357 0.6332 0.0859 1.0000 Uiso . . . . . . H1291 H 0.0384 0.3922 0.5486 0.0460 1.0000 Uiso . . . . . . H1301 H 0.0780 0.2652 0.5643 0.0600 1.0000 Uiso . . . . . . H1311 H -0.1132 0.1595 0.5102 0.0469 1.0000 Uiso . . . . . . H1312 H -0.0833 0.2079 0.4804 0.0471 1.0000 Uiso . . . . . . H1321 H -0.1077 -0.0432 0.5515 0.1111 1.0000 Uiso . . . . . . H1322 H -0.1651 -0.0131 0.5381 0.1111 1.0000 Uiso . . . . . . H1331 H 0.0701 -0.0298 0.5844 0.0490 1.0000 Uiso . . . . . . H1332 H 0.0125 -0.0335 0.5584 0.0491 1.0000 Uiso . . . . . . H1341 H 0.1967 0.0563 0.5742 0.0610 1.0000 Uiso . . . . . . H1342 H 0.1761 -0.0155 0.5632 0.0607 1.0000 Uiso . . . . . . H1351 H 0.2005 0.2330 0.5303 0.0430 1.0000 Uiso . . . . . . H1352 H 0.2339 0.1672 0.5300 0.0429 1.0000 Uiso . . . . . . H1361 H 0.0124 0.2665 0.5041 0.0829 1.0000 Uiso . . . . . . H1362 H 0.0704 0.2542 0.4876 0.0829 1.0000 Uiso . . . . . . H2011 H 0.2722 -0.1941 0.3690 0.0448 1.0000 Uiso . . . . . . H2021 H 0.3778 -0.1508 0.4048 0.0809 1.0000 Uiso . . . . . . H2031 H 0.4003 -0.3146 0.3989 0.0359 1.0000 Uiso . . . . . . H2041 H 0.3170 -0.3019 0.3534 0.0380 1.0000 Uiso . . . . . . H2051 H 0.3646 -0.1915 0.3211 0.0441 1.0000 Uiso . . . . . . H2061 H 0.4826 -0.3133 0.3898 0.0482 1.0000 Uiso . . . . . . H2071 H 0.5168 -0.1823 0.4212 0.0430 1.0000 Uiso . . . . . . H2081 H 0.6374 -0.2523 0.3934 0.0430 1.0000 Uiso . . . . . . H2091 H 0.5763 -0.3170 0.3514 0.0469 1.0000 Uiso . . . . . . H2101 H 0.5130 -0.2024 0.3359 0.0400 1.0000 Uiso . . . . . . H2111 H 0.6787 -0.1588 0.3948 0.0780 1.0000 Uiso . . . . . . H2121 H 0.6217 -0.0789 0.3350 0.0550 1.0000 Uiso . . . . . . H2131 H 0.7351 -0.0727 0.3540 0.0781 1.0000 Uiso . . . . . . H2141 H 0.7146 0.0346 0.3890 0.0660 1.0000 Uiso . . . . . . H2151 H 0.6043 -0.0584 0.4156 0.0879 1.0000 Uiso . . . . . . H2161 H 0.6638 0.1195 0.3759 0.0290 1.0000 Uiso . . . . . . H2171 H 0.5754 0.0858 0.3148 0.0292 1.0000 Uiso . . . . . . H2181 H 0.6239 0.2152 0.3221 0.0378 1.0000 Uiso . . . . . . H2191 H 0.5418 0.2488 0.3496 0.0439 1.0000 Uiso . . . . . . H2201 H 0.5582 0.0935 0.3985 0.0511 1.0000 Uiso . . . . . . H2211 H 0.4560 0.2357 0.3402 0.0371 1.0000 Uiso . . . . . . H2221 H 0.4297 0.1154 0.2977 0.0270 1.0000 Uiso . . . . . . H2231 H 0.3597 0.2240 0.2885 0.0661 1.0000 Uiso . . . . . . H2241 H 0.2992 0.1684 0.3332 0.0471 1.0000 Uiso . . . . . . H2251 H 0.4239 0.1135 0.3843 0.0379 1.0000 Uiso . . . . . . H2261 H 0.2635 0.0800 0.3435 0.0371 1.0000 Uiso . . . . . . H2271 H 0.3355 -0.0167 0.3802 0.1001 1.0000 Uiso . . . . . . H2281 H 0.2244 -0.1063 0.3578 0.0481 1.0000 Uiso . . . . . . H2291 H 0.2050 -0.0172 0.3095 0.0799 1.0000 Uiso . . . . . . H2301 H 0.3154 -0.0144 0.2962 0.0510 1.0000 Uiso . . . . . . H2311 H 0.5125 -0.2295 0.4914 0.0511 1.0000 Uiso . . . . . . H2312 H 0.4554 -0.2381 0.4649 0.0509 1.0000 Uiso . . . . . . H2321 H 0.3440 -0.1557 0.4755 0.0929 1.0000 Uiso . . . . . . H2322 H 0.3133 -0.1020 0.4461 0.0929 1.0000 Uiso . . . . . . H2331 H 0.3220 0.0218 0.4497 0.1051 1.0000 Uiso . . . . . . H2332 H 0.3452 0.0795 0.4222 0.1050 1.0000 Uiso . . . . . . H2341 H 0.4812 0.1956 0.4260 0.0439 1.0000 Uiso . . . . . . H2342 H 0.4299 0.2416 0.4221 0.0441 1.0000 Uiso . . . . . . H2351 H 0.6184 0.0766 0.4599 0.0680 1.0000 Uiso . . . . . . H2352 H 0.5877 0.1427 0.4678 0.0679 1.0000 Uiso . . . . . . H2361 H 0.6704 -0.1203 0.4821 0.1010 1.0000 Uiso . . . . . . H2362 H 0.6103 -0.1441 0.4697 0.1010 1.0000 Uiso . . . . . . H3011 H 0.7972 -0.0228 0.1337 0.0391 1.0000 Uiso . . . . . . H3021 H 0.8545 -0.0796 0.1850 0.0481 1.0000 Uiso . . . . . . H3031 H 0.9271 0.0309 0.1862 0.0409 1.0000 Uiso . . . . . . H3041 H 0.9478 -0.0902 0.1446 0.0291 1.0000 Uiso . . . . . . H3051 H 0.9223 0.0298 0.1000 0.0661 1.0000 Uiso . . . . . . H3061 H 1.0292 -0.1089 0.1452 0.0363 1.0000 Uiso . . . . . . H3071 H 1.1152 -0.0858 0.1745 0.0592 1.0000 Uiso . . . . . . H3081 H 1.0803 0.0397 0.1931 0.0830 1.0000 Uiso . . . . . . H3091 H 1.1631 0.0055 0.1328 0.0461 1.0000 Uiso . . . . . . H3101 H 1.0574 0.0478 0.1032 0.1339 1.0000 Uiso . . . . . . H3111 H 1.2138 0.0878 0.1295 0.0921 1.0000 Uiso . . . . . . H3121 H 1.2390 0.1929 0.1597 0.0671 1.0000 Uiso . . . . . . H3131 H 1.1261 0.2179 0.1742 0.0799 1.0000 Uiso . . . . . . H3141 H 1.1785 0.2854 0.1073 0.0790 1.0000 Uiso . . . . . . H3151 H 1.1055 0.1864 0.0888 0.1049 1.0000 Uiso . . . . . . H3161 H 1.1404 0.3736 0.1107 0.0712 1.0000 Uiso . . . . . . H3171 H 1.0776 0.4489 0.1468 0.0720 1.0000 Uiso . . . . . . H3181 H 1.0169 0.3331 0.1567 0.0760 1.0000 Uiso . . . . . . H3191 H 0.9882 0.4404 0.0935 0.0731 1.0000 Uiso . . . . . . H3201 H 1.0141 0.3064 0.0667 0.1229 1.0000 Uiso . . . . . . H3211 H 0.9097 0.4503 0.0706 0.0581 1.0000 Uiso . . . . . . H3221 H 0.8288 0.4507 0.1120 0.0450 1.0000 Uiso . . . . . . H3231 H 0.8701 0.3339 0.1475 0.0301 1.0000 Uiso . . . . . . H3241 H 0.7727 0.3429 0.0926 0.0460 1.0000 Uiso . . . . . . H3261 H 0.7221 0.2557 0.0952 0.0419 1.0000 Uiso . . . . . . H3271 H 0.7013 0.1689 0.1430 0.0649 1.0000 Uiso . . . . . . H3281 H 0.8150 0.1640 0.1690 0.0480 1.0000 Uiso . . . . . . H3291 H 0.7600 0.0653 0.1166 0.0410 1.0000 Uiso . . . . . . H3301 H 0.8335 0.1593 0.0863 0.0540 1.0000 Uiso . . . . . . H3311 H 0.8345 0.0554 0.0505 0.0612 1.0000 Uiso . . . . . . H3321 H 1.0164 0.3655 -0.0026 0.1270 1.0000 Uiso . . . . . . H3322 H 0.9573 0.3655 0.0131 0.1270 1.0000 Uiso . . . . . . H3331 H 1.1794 0.2383 0.0326 0.1220 1.0000 Uiso . . . . . . H3332 H 1.1225 0.2730 0.0359 0.1220 1.0000 Uiso . . . . . . H3341 H 1.1129 0.0806 0.0471 0.1570 1.0000 Uiso . . . . . . H3342 H 1.0718 0.0264 0.0285 0.1570 1.0000 Uiso . . . . . . H3351 H 0.8457 0.2934 -0.0092 0.1339 1.0000 Uiso . . . . . . H3352 H 0.8104 0.2437 0.0156 0.1341 1.0000 Uiso . . . . . . H3361 H 0.9773 -0.0569 0.0666 0.0741 1.0000 Uiso . . . . . . H3362 H 0.9246 -0.1008 0.0642 0.0739 1.0000 Uiso . . . . . . H4011 H 0.3987 0.7430 0.1515 0.0600 1.0000 Uiso . . . . . . H4021 H 0.3227 0.7107 0.1869 0.0502 1.0000 Uiso . . . . . . H4031 H 0.3732 0.5827 0.1893 0.0341 1.0000 Uiso . . . . . . H4041 H 0.2703 0.6151 0.1483 0.0708 1.0000 Uiso . . . . . . H4061 H 0.2219 0.5289 0.1353 0.0731 1.0000 Uiso . . . . . . H4071 H 0.2086 0.4232 0.1687 0.0441 1.0000 Uiso . . . . . . H4081 H 0.3242 0.4141 0.1804 0.0350 1.0000 Uiso . . . . . . H4091 H 0.2584 0.3405 0.1181 0.0601 1.0000 Uiso . . . . . . H4101 H 0.3309 0.4384 0.0977 0.0590 1.0000 Uiso . . . . . . H4111 H 0.3013 0.2522 0.0999 0.0589 1.0000 Uiso . . . . . . H4121 H 0.3606 0.1736 0.1298 0.0451 1.0000 Uiso . . . . . . H4131 H 0.4316 0.2723 0.1686 0.0451 1.0000 Uiso . . . . . . H4141 H 0.4562 0.1961 0.0970 0.0420 1.0000 Uiso . . . . . . H4151 H 0.4239 0.3298 0.0913 0.0379 1.0000 Uiso . . . . . . H4161 H 0.5457 0.1848 0.1079 0.0651 1.0000 Uiso . . . . . . H4171 H 0.6240 0.2108 0.1528 0.0369 1.0000 Uiso . . . . . . H4181 H 0.5679 0.3237 0.1773 0.0480 1.0000 Uiso . . . . . . H4191 H 0.6626 0.3174 0.1277 0.0369 1.0000 Uiso . . . . . . H4201 H 0.5570 0.3560 0.0963 0.0480 1.0000 Uiso . . . . . . H4211 H 0.7138 0.3965 0.1437 0.0609 1.0000 Uiso . . . . . . H4221 H 0.7370 0.4809 0.1906 0.0870 1.0000 Uiso . . . . . . H4231 H 0.6244 0.5021 0.1974 0.0842 1.0000 Uiso . . . . . . H4241 H 0.6849 0.5932 0.1564 0.0791 1.0000 Uiso . . . . . . H4251 H 0.6067 0.5074 0.1083 0.0970 1.0000 Uiso . . . . . . H4261 H 0.6357 0.6855 0.1425 0.0762 1.0000 Uiso . . . . . . H4271 H 0.5851 0.7517 0.1874 0.1060 1.0000 Uiso . . . . . . H4281 H 0.5147 0.6438 0.2007 0.0740 1.0000 Uiso . . . . . . H4291 H 0.4746 0.7317 0.1370 0.1020 1.0000 Uiso . . . . . . H4301 H 0.5164 0.6056 0.1200 0.0959 1.0000 Uiso . . . . . . H4311 H 0.5054 0.6272 0.0459 0.1151 1.0000 Uiso . . . . . . H4312 H 0.4488 0.6377 0.0652 0.1150 1.0000 Uiso . . . . . . H4321 H 0.6851 0.5870 0.0706 0.1010 1.0000 Uiso . . . . . . H4322 H 0.6240 0.6085 0.0709 0.1009 1.0000 Uiso . . . . . . H4331 H 0.6214 0.4084 0.0559 0.0590 1.0000 Uiso . . . . . . H4332 H 0.5906 0.3546 0.0259 0.0589 1.0000 Uiso . . . . . . H4341 H 0.4828 0.3121 0.0376 0.0479 1.0000 Uiso . . . . . . H4342 H 0.4229 0.3178 0.0147 0.0481 1.0000 Uiso . . . . . . H4351 H 0.2825 0.4272 0.0254 0.0750 1.0000 Uiso . . . . . . H4352 H 0.3221 0.3682 0.0388 0.0751 1.0000 Uiso . . . . . . H4361 H 0.2632 0.6734 0.0705 0.1480 1.0000 Uiso . . . . . . H4362 H 0.2444 0.6002 0.0732 0.1481 1.0000 Uiso . . . . . . H6611 H 0.4277 0.5600 -0.2347 0.0557 1.0000 Uiso . . . . . . H6711 H 0.5422 0.4599 0.1448 0.0465 1.0000 Uiso . . . . . . H6871 H 0.4221 0.5079 0.2789 0.0439 1.0000 Uiso . . . . . . H6872 H 0.3648 0.4683 0.2753 0.0439 1.0000 Uiso . . . . . . H6873 H 0.3974 0.4794 0.2319 0.0439 1.0000 Uiso . . . . . . H7011 H 0.9220 0.1371 0.0012 0.0545 1.0000 Uiso . . . . . . H7131 H 0.9232 0.1087 0.2624 0.0416 1.0000 Uiso . . . . . . H7132 H 0.8941 0.1333 0.2158 0.0416 1.0000 Uiso . . . . . . H7133 H 0.8625 0.1402 0.2601 0.0416 1.0000 Uiso . . . . . . H6411 H 0.4190 -0.0225 0.3859 0.0475 1.0000 Uiso . . . . . . H6421 H 0.5356 -0.0449 0.3624 0.0482 1.0000 Uiso . . . . . . H6431 H 0.4264 -0.0527 0.3094 0.0482 1.0000 Uiso . . . . . . H6531 H 0.5897 -0.1328 0.1933 0.0505 1.0000 Uiso . . . . . . H6532 H 0.5888 -0.0802 0.2331 0.0505 1.0000 Uiso . . . . . . H6533 H 0.5725 -0.1562 0.2410 0.0505 1.0000 Uiso . . . . . . H6551 H 0.3959 0.0003 0.2501 0.0483 1.0000 Uiso . . . . . . H6552 H 0.4273 0.0220 0.2078 0.0483 1.0000 Uiso . . . . . . H6553 H 0.3659 -0.0072 0.2012 0.0483 1.0000 Uiso . . . . . . H6241 H -0.0634 0.0768 0.4346 0.0497 1.0000 Uiso . . . . . . H6242 H -0.0645 0.0269 0.3932 0.0497 1.0000 Uiso . . . . . . H6243 H -0.0689 0.1055 0.3850 0.0497 1.0000 Uiso . . . . . . H4051 H 0.3513 0.5793 0.0924 0.1154 1.0000 Uiso . . . . . . 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 N1 0.056(3) 0.037(3) 0.032(2) 0.004(2) 0.010(2) 0.006(3) N2 0.057(3) 0.038(3) 0.033(2) 0.002(2) 0.009(2) 0.012(3) N3 0.057(3) 0.035(3) 0.026(2) -0.003(2) 0.000(2) 0.011(3) N4 0.058(3) 0.040(3) 0.031(2) -0.001(2) 0.007(2) 0.004(3) N5 0.047(3) 0.051(3) 0.040(3) -0.001(3) 0.009(2) 0.006(3) N6 0.043(3) 0.041(3) 0.036(2) -0.006(2) 0.000(2) 0.004(2) N7 0.050(3) 0.037(3) 0.028(2) 0.002(2) 0.001(2) -0.003(2) N8 0.062(3) 0.051(3) 0.028(2) 0.005(2) 0.012(2) 0.001(3) C601 0.056(3) 0.037(3) 0.032(2) 0.004(2) 0.010(2) 0.006(3) C602 0.057(3) 0.037(3) 0.032(3) 0.004(3) 0.010(2) 0.005(3) C603 0.058(3) 0.037(3) 0.031(3) 0.003(3) 0.010(3) 0.005(3) C604 0.058(3) 0.037(3) 0.031(3) 0.003(3) 0.009(3) 0.005(3) C605 0.057(3) 0.037(3) 0.031(3) 0.003(3) 0.009(2) 0.005(3) C606 0.057(3) 0.037(3) 0.031(2) 0.003(2) 0.010(2) 0.005(3) C607 0.056(3) 0.038(3) 0.032(2) 0.004(2) 0.010(2) 0.005(3) C608 0.056(3) 0.037(3) 0.032(2) 0.005(2) 0.010(2) 0.005(2) C609 0.055(3) 0.036(3) 0.032(2) 0.006(2) 0.009(2) 0.005(3) C610 0.054(3) 0.035(3) 0.032(2) 0.007(2) 0.009(2) 0.006(3) C611 0.053(3) 0.035(3) 0.032(2) 0.007(2) 0.010(2) 0.007(3) C612 0.053(3) 0.035(3) 0.032(2) 0.006(3) 0.009(2) 0.007(3) C613 0.053(3) 0.034(3) 0.033(2) 0.005(3) 0.009(2) 0.008(3) C614 0.054(3) 0.035(3) 0.033(2) 0.005(2) 0.009(2) 0.009(3) C615 0.055(3) 0.036(3) 0.033(2) 0.003(2) 0.009(2) 0.010(3) C616 0.057(3) 0.038(3) 0.033(2) 0.003(2) 0.009(2) 0.011(2) C617 0.057(3) 0.039(3) 0.033(2) 0.002(2) 0.010(2) 0.012(3) C618 0.059(3) 0.039(3) 0.033(2) 0.002(2) 0.010(2) 0.013(3) C619 0.060(3) 0.039(3) 0.033(3) 0.002(3) 0.011(2) 0.013(3) C620 0.061(3) 0.039(3) 0.034(3) 0.002(3) 0.011(3) 0.013(3) C621 0.061(3) 0.039(3) 0.033(3) 0.002(3) 0.010(3) 0.013(3) C622 0.060(3) 0.039(3) 0.033(3) 0.002(3) 0.009(3) 0.013(3) C623 0.059(3) 0.038(3) 0.033(2) 0.002(2) 0.009(2) 0.013(3) C624 0.057(3) 0.039(3) 0.033(3) 0.002(3) 0.009(3) 0.012(3) C625 0.056(3) 0.038(3) 0.033(3) 0.004(3) 0.010(3) 0.006(3) C626 0.057(3) 0.038(3) 0.031(3) 0.004(3) 0.010(3) 0.005(3) C627 0.057(3) 0.038(3) 0.032(3) 0.004(3) 0.009(3) 0.005(3) C628 0.057(3) 0.039(3) 0.033(3) 0.002(3) 0.010(3) 0.012(3) C629 0.057(3) 0.039(3) 0.033(3) 0.003(3) 0.010(3) 0.012(3) C630 0.057(3) 0.035(3) 0.026(2) -0.002(2) 0.000(2) 0.012(3) C631 0.058(3) 0.034(3) 0.026(2) -0.002(2) 0.000(2) 0.013(3) C632 0.058(3) 0.035(3) 0.026(3) -0.002(3) 0.000(3) 0.013(3) C633 0.058(3) 0.035(3) 0.026(3) -0.002(3) 0.001(3) 0.013(3) C634 0.058(3) 0.035(3) 0.026(3) -0.002(2) 0.001(2) 0.013(3) C635 0.057(3) 0.034(3) 0.026(2) -0.002(2) 0.000(2) 0.012(3) C636 0.056(3) 0.035(3) 0.026(2) -0.003(2) 0.001(2) 0.011(2) C637 0.057(3) 0.035(3) 0.026(2) -0.003(2) 0.001(2) 0.011(2) C638 0.056(3) 0.036(3) 0.027(2) -0.004(2) 0.001(2) 0.010(3) C639 0.056(3) 0.038(3) 0.027(2) -0.005(2) 0.002(2) 0.009(3) C640 0.056(3) 0.039(3) 0.028(2) -0.005(2) 0.004(2) 0.009(3) C641 0.056(3) 0.040(3) 0.029(2) -0.005(3) 0.004(2) 0.009(3) C642 0.056(3) 0.040(3) 0.030(2) -0.005(3) 0.005(2) 0.008(3) C643 0.056(3) 0.040(3) 0.030(2) -0.004(2) 0.005(2) 0.007(3) C644 0.056(3) 0.041(3) 0.031(2) -0.003(2) 0.006(2) 0.006(3) C645 0.058(3) 0.040(3) 0.031(2) -0.002(2) 0.006(2) 0.004(2) C646 0.058(3) 0.039(3) 0.031(2) -0.001(2) 0.006(2) 0.003(3) C647 0.059(3) 0.039(3) 0.031(2) 0.000(2) 0.007(2) 0.003(3) C648 0.061(3) 0.040(3) 0.031(3) 0.000(3) 0.006(2) 0.003(3) C649 0.062(3) 0.040(3) 0.031(3) 0.001(3) 0.006(3) 0.002(3) C650 0.062(3) 0.040(3) 0.031(3) 0.001(3) 0.006(3) 0.003(3) C651 0.061(3) 0.040(3) 0.031(3) 0.000(3) 0.007(2) 0.003(3) C652 0.060(3) 0.040(3) 0.031(2) -0.001(2) 0.007(2) 0.003(3) C653 0.058(3) 0.041(3) 0.031(3) -0.002(3) 0.006(3) 0.004(3) C654 0.057(3) 0.035(3) 0.028(3) -0.002(3) 0.000(3) 0.010(3) C655 0.057(3) 0.039(3) 0.031(3) -0.001(3) 0.006(3) 0.003(3) C656 0.058(3) 0.040(3) 0.031(3) -0.001(3) 0.006(3) 0.003(3) C657 0.056(3) 0.035(3) 0.025(3) -0.002(3) 0.000(3) 0.011(3) C658 0.056(3) 0.035(3) 0.026(3) -0.002(3) 0.001(3) 0.011(3) C659 0.048(3) 0.051(3) 0.040(3) -0.001(3) 0.009(2) 0.007(3) C660 0.049(3) 0.052(3) 0.040(3) 0.000(3) 0.009(3) 0.007(3) C661 0.049(3) 0.052(3) 0.040(3) 0.000(3) 0.009(3) 0.007(3) C662 0.049(3) 0.052(3) 0.041(3) 0.000(3) 0.009(3) 0.007(3) C663 0.048(3) 0.052(3) 0.041(3) 0.000(3) 0.009(2) 0.007(3) C664 0.048(3) 0.052(3) 0.040(3) -0.001(3) 0.009(2) 0.007(3) C665 0.047(3) 0.052(3) 0.040(3) -0.001(2) 0.009(2) 0.006(3) C666 0.047(3) 0.050(3) 0.039(2) -0.002(2) 0.009(2) 0.006(3) C667 0.045(3) 0.049(3) 0.039(3) -0.003(3) 0.009(2) 0.006(3) C668 0.043(3) 0.047(3) 0.038(3) -0.003(3) 0.008(2) 0.005(3) C669 0.042(3) 0.046(3) 0.037(3) -0.004(3) 0.007(2) 0.004(3) C670 0.041(3) 0.045(3) 0.036(3) -0.005(3) 0.006(2) 0.004(3) C671 0.041(3) 0.044(3) 0.036(3) -0.005(3) 0.005(2) 0.004(3) C672 0.041(3) 0.042(3) 0.035(2) -0.006(2) 0.004(2) 0.004(3) C673 0.041(3) 0.042(3) 0.035(2) -0.006(2) 0.002(2) 0.004(2) C674 0.042(2) 0.041(3) 0.035(2) -0.006(2) 0.001(2) 0.004(2) C675 0.042(2) 0.041(3) 0.035(2) -0.006(2) 0.001(2) 0.004(2) C676 0.043(3) 0.041(3) 0.035(2) -0.006(2) 0.001(2) 0.004(2) C677 0.045(3) 0.042(3) 0.036(3) -0.006(3) 0.001(2) 0.004(3) C678 0.046(3) 0.042(3) 0.037(3) -0.006(3) 0.000(2) 0.004(3) C679 0.046(3) 0.041(3) 0.037(3) -0.006(3) -0.001(2) 0.004(3) C680 0.045(3) 0.041(3) 0.037(3) -0.006(3) -0.002(2) 0.004(3) C681 0.043(3) 0.041(3) 0.036(2) -0.006(2) 0.000(2) 0.004(2) C682 0.043(3) 0.042(3) 0.036(3) -0.005(3) -0.001(3) 0.004(3) C683 0.048(3) 0.051(3) 0.040(3) 0.000(3) 0.008(3) 0.005(3) C684 0.048(3) 0.052(3) 0.040(3) -0.001(3) 0.009(3) 0.006(3) C685 0.047(3) 0.053(3) 0.040(3) -0.002(3) 0.009(3) 0.006(3) C686 0.042(3) 0.041(3) 0.035(3) -0.006(2) 0.002(2) 0.004(3) C687 0.042(3) 0.041(3) 0.035(3) -0.005(2) 0.002(2) 0.005(3) C688 0.051(3) 0.037(3) 0.027(2) 0.002(2) 0.000(2) -0.003(3) C689 0.052(3) 0.037(3) 0.026(2) 0.002(3) 0.000(2) -0.003(3) C690 0.052(3) 0.037(3) 0.026(3) 0.002(3) 0.000(2) -0.002(3) C691 0.052(3) 0.037(3) 0.026(2) 0.002(3) 0.001(2) -0.002(3) C692 0.051(3) 0.037(3) 0.026(2) 0.002(2) 0.001(2) -0.002(3) C693 0.051(3) 0.037(3) 0.026(2) 0.002(2) 0.001(2) -0.002(3) C694 0.050(3) 0.037(3) 0.026(2) 0.002(2) 0.001(2) -0.002(2) C695 0.050(3) 0.038(3) 0.027(2) 0.002(2) 0.002(2) -0.003(2) C696 0.051(3) 0.040(3) 0.028(2) 0.001(2) 0.005(2) -0.004(3) C697 0.051(3) 0.043(3) 0.028(2) 0.000(2) 0.007(2) -0.006(3) C698 0.053(3) 0.045(3) 0.029(2) 0.000(3) 0.009(2) -0.005(3) C699 0.054(3) 0.047(3) 0.029(2) 0.000(3) 0.009(2) -0.005(3) C700 0.055(3) 0.048(3) 0.030(2) 0.000(3) 0.010(2) -0.004(3) C701 0.057(3) 0.049(3) 0.029(2) 0.001(3) 0.011(2) -0.002(3) C702 0.059(3) 0.049(3) 0.028(2) 0.003(2) 0.012(2) -0.001(3) C703 0.061(3) 0.051(3) 0.028(2) 0.004(2) 0.012(2) 0.001(3) C704 0.062(3) 0.052(3) 0.028(2) 0.006(2) 0.010(2) 0.001(3) C705 0.064(3) 0.053(3) 0.028(2) 0.006(2) 0.011(2) 0.001(3) C706 0.065(3) 0.054(3) 0.029(3) 0.007(3) 0.010(3) 0.001(3) C707 0.066(3) 0.054(3) 0.029(3) 0.007(3) 0.010(3) 0.001(3) C708 0.066(3) 0.053(3) 0.029(3) 0.006(3) 0.010(3) 0.001(3) C709 0.065(3) 0.052(3) 0.028(3) 0.006(3) 0.011(3) 0.001(3) C710 0.063(3) 0.052(3) 0.028(2) 0.006(2) 0.011(2) 0.001(3) C711 0.062(3) 0.051(4) 0.028(3) 0.005(3) 0.013(3) 0.002(3) C712 0.050(3) 0.038(3) 0.029(3) 0.002(3) 0.001(3) -0.003(3) C713 0.050(3) 0.037(3) 0.026(3) 0.002(3) 0.001(3) -0.002(3) C714 0.050(3) 0.037(3) 0.025(3) 0.003(3) 0.001(3) -0.002(3) C715 0.062(4) 0.053(3) 0.028(3) 0.006(3) 0.010(3) 0.001(3) C716 0.062(4) 0.053(3) 0.029(3) 0.007(3) 0.010(3) 0.002(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.05327(18) 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 N1 . C601 . 1.38(2) yes N1 . C608 . 1.27(2) yes N1 . C625 . 1.46(3) yes N2 . C616 . 1.34(2) yes N2 . C623 . 1.38(2) yes N2 . C624 . 1.45(3) yes N3 . C630 . 1.45(2) yes N3 . C637 . 1.30(2) yes N3 . C654 . 1.51(3) yes N4 . C645 . 1.41(2) yes N4 . C652 . 1.42(2) yes N4 . C653 . 1.38(3) yes N5 . C659 . 1.44(3) yes N5 . C666 . 1.42(2) yes N5 . C683 . 1.42(3) yes N6 . C674 . 1.34(2) yes N6 . C681 . 1.42(2) yes N6 . C682 . 1.51(2) yes N7 . C688 . 1.37(2) yes N7 . C695 . 1.32(2) yes N7 . C712 . 1.46(2) yes N8 . C703 . 1.38(2) yes N8 . C710 . 1.33(3) yes N8 . C711 . 1.52(3) yes C601 . C602 . 1.42(2) yes C601 . C606 . 1.36(3) yes C602 . C603 . 1.31(3) yes C602 . H6021 . 0.969 no C603 . C604 . 1.38(3) yes C603 . H6031 . 0.905 no C604 . C605 . 1.46(2) yes C604 . H6041 . 0.946 no C605 . C606 . 1.38(3) yes C605 . H6051 . 0.936 no C606 . C607 . 1.53(2) yes C607 . C608 . 1.55(3) yes C607 . C626 . 1.45(3) yes C607 . C627 . 1.56(3) yes C608 . C609 . 1.43(3) yes C609 . C610 . 1.35(2) yes C609 . H6091 . 0.951 no C610 . C611 . 1.39(3) yes C610 . H6101 . 0.970 no C611 . C612 . 1.42(2) yes C611 . H6111 . 0.974 no C612 . C613 . 1.33(3) yes C612 . H6121 . 0.930 no C613 . C614 . 1.45(2) yes C613 . H6131 . 0.935 no C614 . C615 . 1.30(3) yes C614 . H6141 . 0.974 no C615 . C616 . 1.39(2) yes C615 . H6151 . 0.967 no C616 . C617 . 1.56(3) yes C617 . C618 . 1.59(3) yes C617 . C628 . 1.55(3) yes C617 . C629 . 1.53(3) yes C618 . C619 . 1.35(3) yes C618 . C623 . 1.32(3) yes C619 . C620 . 1.42(3) yes C619 . H6191 . 0.997 no C620 . C621 . 1.38(3) yes C620 . H6201 . 0.935 no C621 . C622 . 1.44(3) yes C621 . H6211 . 0.960 no C622 . C623 . 1.45(3) yes C622 . H6221 . 0.942 no C624 . H6241 . 1.010 no C624 . H6242 . 0.962 no C624 . H6243 . 1.011 no C625 . H6251 . 0.935 no C625 . H6252 . 0.941 no C625 . H6253 . 1.038 no C626 . H6261 . 0.970 no C626 . H6262 . 0.959 no C626 . H6263 . 0.949 no C627 . H6271 . 0.925 no C627 . H6272 . 1.014 no C627 . H6273 . 0.957 no C628 . H6281 . 0.963 no C628 . H6282 . 0.962 no C628 . H6283 . 0.995 no C629 . H6291 . 0.961 no C629 . H6292 . 0.968 no C629 . H6293 . 0.956 no C630 . C631 . 1.38(2) yes C630 . C635 . 1.42(3) yes C631 . C632 . 1.46(3) yes C631 . H6311 . 0.911 no C632 . C633 . 1.15(3) yes C632 . H6321 . 0.961 no C633 . C634 . 1.52(2) yes C633 . H6331 . 0.982 no C634 . C635 . 1.33(3) yes C634 . H6341 . 0.964 no C635 . C636 . 1.49(2) yes C636 . C637 . 1.46(3) yes C636 . C657 . 1.60(2) yes C636 . C658 . 1.51(3) yes C637 . C638 . 1.43(2) yes C638 . C639 . 1.39(3) yes C638 . H6381 . 0.944 no C639 . C640 . 1.32(2) yes C639 . H6391 . 0.957 no C640 . C641 . 1.46(3) yes C640 . H6401 . 0.944 no C641 . C642 . 1.43(3) yes C641 . H6411 . 1.029 no C642 . C643 . 1.43(3) yes C642 . H6421 . 1.052 no C643 . C644 . 1.41(3) yes C643 . H6431 . 1.024 no C644 . C645 . 1.38(3) yes C644 . H6441 . 0.968 no C645 . C646 . 1.50(3) yes C646 . C647 . 1.50(3) yes C646 . C655 . 1.48(3) yes C646 . C656 . 1.55(3) yes C647 . C648 . 1.46(3) yes C647 . C652 . 1.34(3) yes C648 . C649 . 1.37(3) yes C648 . H6481 . 0.913 no C649 . C650 . 1.40(3) yes C649 . H6491 . 0.971 no C650 . C651 . 1.41(3) yes C650 . H6501 . 0.918 no C651 . C652 . 1.41(3) yes C651 . H6511 . 1.002 no C653 . H6531 . 1.021 no C653 . H6532 . 1.016 no C653 . H6533 . 0.999 no C654 . H6541 . 0.969 no C654 . H6542 . 0.956 no C654 . H6543 . 0.950 no C655 . H6551 . 1.024 no C655 . H6552 . 0.994 no C655 . H6553 . 0.995 no C656 . H6561 . 0.961 no C656 . H6562 . 0.973 no C656 . H6563 . 0.999 no C657 . H6571 . 0.951 no C657 . H6572 . 0.990 no C657 . H6573 . 0.972 no C658 . H6581 . 0.929 no C658 . H6582 . 0.948 no C658 . H6583 . 0.982 no C659 . C660 . 1.33(3) yes C659 . C664 . 1.47(3) yes C660 . C661 . 1.46(3) yes C660 . H6601 . 0.975 no C661 . C662 . 1.46(3) yes C661 . H6611 . 1.006 no C662 . C663 . 1.34(3) yes C662 . H6621 . 0.959 no C663 . C664 . 1.39(3) yes C663 . H6631 . 0.962 no C664 . C665 . 1.44(3) yes C665 . C666 . 1.50(3) yes C665 . C684 . 1.53(3) yes C665 . C685 . 1.49(3) yes C666 . C667 . 1.42(3) yes C667 . C668 . 1.31(3) yes C667 . H6671 . 0.939 no C668 . C669 . 1.35(3) yes C668 . H6681 . 0.941 no C669 . C670 . 1.46(3) yes C669 . H6691 . 0.921 no C670 . C671 . 1.40(3) yes C670 . H6701 . 0.930 no C671 . C672 . 1.40(3) yes C671 . H6711 . 1.034 no C672 . C673 . 1.38(3) yes C672 . H6721 . 0.956 no C673 . C674 . 1.38(3) yes C673 . H6731 . 0.979 no C674 . C675 . 1.55(3) yes C675 . C676 . 1.49(3) yes C675 . C686 . 1.47(3) yes C675 . C687 . 1.50(3) yes C676 . C677 . 1.46(3) yes C676 . C681 . 1.33(3) yes C677 . C678 . 1.40(3) yes C677 . H6771 . 0.945 no C678 . C679 . 1.26(3) yes C678 . H6781 . 1.003 no C679 . C680 . 1.54(3) yes C679 . H6791 . 0.982 no C680 . C681 . 1.42(3) yes C680 . H6801 . 0.952 no C682 . H6821 . 0.956 no C682 . H6822 . 0.953 no C682 . H6823 . 0.975 no C683 . H6831 . 0.941 no C683 . H6832 . 0.971 no C683 . H6833 . 1.016 no C684 . H6841 . 0.987 no C684 . H6842 . 0.989 no C684 . H6843 . 0.934 no C685 . H6851 . 1.003 no C685 . H6852 . 0.973 no C685 . H6853 . 0.917 no C686 . H6861 . 1.008 no C686 . H6862 . 0.925 no C686 . H6863 . 0.968 no C687 . H6871 . 0.997 no C687 . H6872 . 1.044 no C687 . H6873 . 0.979 no C688 . C689 . 1.42(2) yes C688 . C693 . 1.38(3) yes C689 . C690 . 1.50(3) yes C689 . H6891 . 0.905 no C690 . C691 . 1.33(3) yes C690 . H6901 . 0.970 no C691 . C692 . 1.38(2) yes C691 . H6911 . 0.949 no C692 . C693 . 1.38(3) yes C692 . H6921 . 0.904 no C693 . C694 . 1.52(2) yes C694 . C695 . 1.51(3) yes C694 . C713 . 1.51(3) yes C694 . C714 . 1.57(3) yes C695 . C696 . 1.46(2) yes C696 . C697 . 1.39(3) yes C696 . H6961 . 0.983 no C697 . C698 . 1.34(2) yes C697 . H6971 . 0.947 no C698 . C699 . 1.36(3) yes C698 . H6981 . 0.928 no C699 . C700 . 1.32(2) yes C699 . H6991 . 0.976 no C700 . C701 . 1.41(3) yes C700 . H7001 . 1.024 no C701 . C702 . 1.43(3) yes C701 . H7011 . 1.013 no C702 . C703 . 1.39(3) yes C702 . H7021 . 0.983 no C703 . C704 . 1.51(3) yes C704 . C705 . 1.66(3) yes C704 . C715 . 1.56(3) yes C704 . C716 . 1.46(3) yes C705 . C706 . 1.33(3) yes C705 . C710 . 1.35(3) yes C706 . C707 . 1.43(3) yes C706 . H7061 . 0.958 no C707 . C708 . 1.32(3) yes C707 . H7071 . 0.967 no C708 . C709 . 1.27(3) yes C708 . H7081 . 0.974 no C709 . C710 . 1.46(3) yes C709 . H7091 . 0.922 no C711 . H7111 . 0.947 no C711 . H7112 . 0.966 no C711 . H7113 . 0.997 no C712 . H7121 . 0.940 no C712 . H7122 . 0.998 no C712 . H7123 . 0.985 no C713 . H7131 . 0.997 no C713 . H7132 . 1.016 no C713 . H7133 . 0.983 no C714 . H7141 . 0.962 no C714 . H7142 . 0.961 no C714 . H7143 . 0.971 no C715 . H7151 . 1.020 no C715 . H7152 . 1.003 no C715 . H7153 . 0.950 no C716 . H7161 . 1.033 no C716 . H7162 . 0.982 no C716 . H7163 . 0.926 no C101 . C102 . 1.55(2) yes C101 . O1 . 1.473(19) yes C101 . O12 . 1.316(19) yes C101 . H1011 . 0.988 no C102 . C103 . 1.49(2) yes C102 . O13 . 1.398(19) yes C102 . H1021 . 1.014 no C103 . C104 . 1.54(2) yes C103 . O14 . 1.45(2) yes C103 . H1031 . 1.002 no C104 . C105 . 1.48(2) yes C104 . O2 . 1.438(19) yes C104 . H1041 . 0.993 no C105 . C131 . 1.529(5) yes C105 . O1 . 1.444(19) yes C105 . H1051 . 1.002 no C106 . C107 . 1.61(3) yes C106 . O2 . 1.42(3) yes C106 . O3 . 1.33(3) yes C106 . H1061 . 0.979 no C107 . C108 . 1.42(3) yes C107 . O15 . 1.36(3) yes C107 . H1071 . 0.953 no C108 . C109 . 1.48(3) yes C108 . O16 . 1.43(2) yes C108 . H1081 . 1.012 no C109 . C110 . 1.40(3) yes C109 . O4 . 1.46(2) yes C109 . H1091 . 0.967 no C110 . C132 . 1.527(5) yes C110 . O3 . 1.54(3) yes C110 . H1101 . 1.024 no C111 . C112 . 1.62(2) yes C111 . O4 . 1.41(2) yes C111 . O5 . 1.368(18) yes C111 . H1111 . 1.009 no C112 . C113 . 1.54(2) yes C112 . O17 . 1.37(2) yes C112 . H1121 . 0.995 no C113 . C114 . 1.49(2) yes C113 . O18 . 1.37(2) yes C113 . H1131 . 0.995 no C114 . C115 . 1.53(2) yes C114 . O6 . 1.408(19) yes C114 . H1141 . 0.998 no C115 . C133 . 1.528(5) yes C115 . O5 . 1.45(2) yes C115 . H1151 . 1.072 no C116 . C117 . 1.55(2) yes C116 . O6 . 1.37(2) yes C116 . O7 . 1.40(2) yes C116 . H1161 . 1.016 no C117 . C118 . 1.47(3) yes C117 . O19 . 1.46(2) yes C117 . H1171 . 1.044 no C118 . C119 . 1.51(2) yes C118 . O20 . 1.47(2) yes C118 . H1181 . 0.975 no C119 . C120 . 1.54(2) yes C119 . O8 . 1.40(2) yes C119 . H1191 . 1.008 no C120 . C134 . 1.526(5) yes C120 . O7 . 1.42(2) yes C120 . H1201 . 0.993 no C121 . C122 . 1.56(2) yes C121 . O8 . 1.402(19) yes C121 . O9 . 1.407(18) yes C121 . H1211 . 0.995 no C122 . C123 . 1.51(2) yes C122 . O21 . 1.420(19) yes C122 . H1221 . 0.979 no C123 . C124 . 1.53(2) yes C123 . O22 . 1.45(2) yes C123 . H1231 . 0.963 no C124 . C125 . 1.51(2) yes C124 . O10 . 1.415(19) yes C124 . H1241 . 1.018 no C125 . C135 . 1.527(5) yes C125 . O9 . 1.437(18) yes C125 . H1251 . 0.982 no C126 . C127 . 1.55(4) yes C126 . O10 . 1.41(2) yes C126 . O11 . 1.43(2) yes C126 . H1261 . 0.980 no C127 . C128 . 1.50(4) yes C127 . O23 . 1.32(3) yes C127 . H1271 . 0.965 no C128 . C129 . 1.57(3) yes C128 . O24 . 1.47(3) yes C128 . H1281 . 0.996 no C129 . C130 . 1.46(3) yes C129 . O12 . 1.47(2) yes C129 . H1291 . 1.016 no C130 . C136 . 1.528(5) yes C130 . O11 . 1.42(2) yes C130 . H1301 . 1.022 no C131 . O30 . 1.371(5) yes C131 . H1311 . 0.985 no C131 . H1312 . 0.984 no C132 . O28 . 1.371(5) yes C132 . H1321 . 1.034 no C132 . H1322 . 0.969 no C133 . O29 . 1.371(5) yes C133 . H1331 . 0.942 no C133 . H1332 . 0.973 no C134 . O27 . 1.369(5) yes C134 . H1341 . 0.994 no C134 . H1342 . 0.966 no C135 . O26 . 1.372(5) yes C135 . H1351 . 0.982 no C135 . H1352 . 0.991 no C136 . O25 . 1.372(5) yes C136 . H1361 . 0.987 no C136 . H1362 . 0.946 no C201 . C202 . 1.57(3) yes C201 . C205 . 1.49(2) yes C201 . O102 . 1.40(2) yes C201 . H2011 . 1.002 no C202 . C232 . 1.527(5) yes C202 . O103 . 1.41(3) yes C202 . H2021 . 0.986 no C203 . C204 . 1.53(2) yes C203 . O103 . 1.37(2) yes C203 . O104 . 1.422(19) yes C203 . H2031 . 0.975 no C204 . C205 . 1.46(2) yes C204 . O116 . 1.493(19) yes C204 . H2041 . 0.966 no C205 . O115 . 1.41(2) yes C205 . H2051 . 0.980 no C206 . C207 . 1.57(2) yes C206 . C210 . 1.54(2) yes C206 . O104 . 1.40(2) yes C206 . H2061 . 1.019 no C207 . C231 . 1.528(5) yes C207 . O105 . 1.41(2) yes C207 . H2071 . 0.991 no C208 . C209 . 1.55(2) yes C208 . O105 . 1.463(19) yes C208 . O106 . 1.40(2) yes C208 . H2081 . 0.978 no C209 . C210 . 1.51(2) yes C209 . O118 . 1.37(2) yes C209 . H2091 . 0.977 no C210 . O117 . 1.46(2) yes C210 . H2101 . 1.008 no C211 . C212 . 1.45(3) yes C211 . C215 . 1.52(3) yes C211 . O106 . 1.42(3) yes C211 . H2111 . 1.005 no C212 . C213 . 1.51(3) yes C212 . O119 . 1.45(2) yes C212 . H2121 . 1.005 no C213 . C214 . 1.73(3) yes C213 . O120 . 1.35(3) yes C213 . H2131 . 1.050 no C214 . O107 . 1.31(2) yes C214 . O108 . 1.42(2) yes C214 . H2141 . 1.018 no C215 . C236 . 1.528(5) yes C215 . O107 . 1.46(3) yes C215 . H2151 . 0.974 no C216 . C217 . 1.49(2) yes C216 . C220 . 1.51(2) yes C216 . O108 . 1.448(19) yes C216 . H2161 . 0.996 no C217 . C218 . 1.53(2) yes C217 . O121 . 1.468(19) yes C217 . H2171 . 0.992 no C218 . C219 . 1.48(2) yes C218 . O122 . 1.43(2) yes C218 . H2181 . 1.044 no C219 . O109 . 1.42(2) yes C219 . O110 . 1.49(2) yes C219 . H2191 . 1.019 no C220 . C235 . 1.527(5) yes C220 . O109 . 1.44(2) yes C220 . H2201 . 0.983 no C221 . C222 . 1.55(2) yes C221 . C225 . 1.60(2) yes C221 . O110 . 1.391(19) yes C221 . H2211 . 1.013 no C222 . C223 . 1.53(2) yes C222 . O123 . 1.398(18) yes C222 . H2221 . 0.959 no C223 . C224 . 1.59(2) yes C223 . O124 . 1.32(2) yes C223 . H2231 . 0.983 no C224 . O111 . 1.41(2) yes C224 . O112 . 1.37(2) yes C224 . H2241 . 1.000 no C225 . C234 . 1.525(5) yes C225 . O111 . 1.44(2) yes C225 . H2251 . 1.009 no C226 . C227 . 1.49(3) yes C226 . C230 . 1.47(2) yes C226 . O112 . 1.44(2) yes C226 . H2261 . 1.000 no C227 . C233 . 1.528(5) yes C227 . O101 . 1.43(3) yes C227 . H2271 . 1.016 no C228 . C229 . 1.57(3) yes C228 . O101 . 1.28(2) yes C228 . O102 . 1.39(2) yes C228 . H2281 . 0.998 no C229 . C230 . 1.41(3) yes C229 . O114 . 1.44(3) yes C229 . H2291 . 1.017 no C230 . O113 . 1.37(2) yes C230 . H2301 . 0.986 no C231 . O127 . 1.371(5) yes C231 . H2311 . 0.982 no C231 . H2312 . 0.983 no C232 . O126 . 1.370(5) yes C232 . H2321 . 0.989 no C232 . H2322 . 0.997 no C233 . O125 . 1.369(5) yes C233 . H2331 . 0.991 no C233 . H2332 . 0.969 no C234 . O130 . 1.371(5) yes C234 . H2341 . 0.989 no C234 . H2342 . 0.960 no C235 . O129 . 1.369(5) yes C235 . H2351 . 0.966 no C235 . H2352 . 0.987 no C236 . O128 . 1.372(5) yes C236 . H2361 . 1.054 no C236 . H2362 . 0.966 no C301 . C302 . 1.49(2) yes C301 . O310 . 1.43(2) yes C301 . O311 . 1.41(2) yes C301 . H3011 . 0.999 no C302 . C303 . 1.54(2) yes C302 . O324 . 1.41(2) yes C302 . H3021 . 0.998 no C303 . C304 . 1.54(2) yes C303 . O325 . 1.39(2) yes C303 . H3031 . 1.010 no C304 . C305 . 1.45(2) yes C304 . O312 . 1.450(18) yes C304 . H3041 . 0.980 no C305 . C336 . 1.527(5) yes C305 . O311 . 1.43(2) yes C305 . H3051 . 1.015 no C306 . C307 . 1.41(2) yes C306 . O301 . 1.49(2) yes C306 . O312 . 1.47(2) yes C306 . H3061 . 1.000 no C307 . C308 . 1.42(3) yes C307 . O313 . 1.48(2) yes C307 . H3071 . 0.975 no C308 . C309 . 1.57(3) yes C308 . O314 . 1.46(3) yes C308 . H3081 . 0.998 no C309 . C310 . 1.54(4) yes C309 . O302 . 1.49(2) yes C309 . H3091 . 0.973 no C310 . C334 . 1.527(5) yes C310 . O301 . 1.47(4) yes C310 . H3101 . 0.957 no C311 . C312 . 1.54(3) yes C311 . O302 . 1.36(3) yes C311 . O303 . 1.51(3) yes C311 . H3111 . 1.003 no C312 . C313 . 1.57(3) yes C312 . O315 . 1.37(3) yes C312 . H3121 . 0.972 no C313 . C314 . 1.53(3) yes C313 . O316 . 1.46(3) yes C313 . H3131 . 1.006 no C314 . C315 . 1.36(4) yes C314 . O304 . 1.41(3) yes C314 . H3141 . 1.017 no C315 . C333 . 1.528(5) yes C315 . O303 . 1.40(3) yes C315 . H3151 . 1.018 no C316 . C317 . 1.61(3) yes C316 . O304 . 1.32(3) yes C316 . O305 . 1.38(3) yes C316 . H3161 . 0.987 no C317 . C318 . 1.49(3) yes C317 . O317 . 1.38(3) yes C317 . H3171 . 1.035 no C318 . C319 . 1.55(3) yes C318 . O318 . 1.42(3) yes C318 . H3181 . 1.038 no C319 . C320 . 1.54(4) yes C319 . O306 . 1.41(2) yes C319 . H3191 . 0.987 no C320 . C332 . 1.529(5) yes C320 . O305 . 1.58(3) yes C320 . H3201 . 1.062 no C321 . C322 . 1.56(2) yes C321 . O306 . 1.41(2) yes C321 . O307 . 1.35(2) yes C321 . H3211 . 1.019 no C322 . C323 . 1.51(2) yes C322 . O319 . 1.42(2) yes C322 . H3221 . 1.000 no C323 . C324 . 1.50(2) yes C323 . O320 . 1.390(19) yes C323 . H3231 . 1.015 no C324 . C325 . 1.54(3) yes C324 . O308 . 1.39(2) yes C324 . H3241 . 0.987 no C325 . C335 . 1.527(5) yes C325 . O307 . 1.44(3) yes C326 . C327 . 1.56(2) yes C326 . O308 . 1.42(2) yes C326 . O309 . 1.40(2) yes C326 . H3261 . 1.017 no C327 . C328 . 1.52(3) yes C327 . O322 . 1.38(2) yes C327 . H3271 . 1.009 no C328 . C329 . 1.52(2) yes C328 . O323 . 1.41(2) yes C328 . H3281 . 1.020 no C329 . C330 . 1.53(2) yes C329 . O310 . 1.40(2) yes C329 . H3291 . 0.986 no C330 . C331 . 1.526(5) yes C330 . O309 . 1.39(2) yes C330 . H3301 . 1.020 no C331 . O330 . 1.368(5) yes C331 . O331 . 1.366(5) yes C331 . H3311 . 0.975 no C332 . O328 . 1.369(5) yes C332 . H3321 . 0.992 no C332 . H3322 . 1.022 no C333 . O327 . 1.371(5) yes C333 . H3331 . 0.931 no C333 . H3332 . 1.038 no C334 . O326 . 1.369(5) yes C334 . H3341 . 1.099 no C334 . H3342 . 1.190 no C335 . O332 . 1.368(5) yes C335 . H3351 . 1.182 no C335 . H3352 . 1.021 no C336 . O329 . 1.371(5) yes C336 . H3361 . 1.015 no C336 . H3362 . 0.953 no C401 . C402 . 1.47(3) yes C401 . O205 . 1.50(3) yes C401 . O206 . 1.32(2) yes C401 . H4011 . 1.001 no C402 . C403 . 1.52(2) yes C402 . O216 . 1.41(2) yes C402 . H4021 . 1.005 no C403 . C404 . 1.51(2) yes C403 . O215 . 1.454(19) yes C403 . H4031 . 1.004 no C404 . C405 . 1.47(4) yes C404 . O204 . 1.44(2) yes C404 . H4041 . 1.020 no C405 . C436 . 1.530(5) yes C405 . O205 . 1.56(4) yes C405 . H4051 . 1.012 no C406 . C407 . 1.56(3) yes C406 . O203 . 1.37(2) yes C406 . O204 . 1.45(2) yes C406 . H4061 . 1.026 no C407 . C408 . 1.51(2) yes C407 . O214 . 1.42(2) yes C407 . H4071 . 1.024 no C408 . C409 . 1.50(2) yes C408 . O213 . 1.42(2) yes C408 . H4081 . 0.986 no C409 . C410 . 1.44(3) yes C409 . O202 . 1.49(2) yes C409 . H4091 . 1.006 no C410 . C435 . 1.527(5) yes C410 . O203 . 1.43(2) yes C410 . H4101 . 0.994 no C411 . C412 . 1.47(2) yes C411 . O201 . 1.40(2) yes C411 . O202 . 1.42(2) yes C411 . H4111 . 1.010 no C412 . C413 . 1.55(2) yes C412 . O222 . 1.41(2) yes C412 . H4121 . 0.958 no C413 . C414 . 1.49(2) yes C413 . O221 . 1.348(19) yes C413 . H4131 . 1.031 no C414 . C415 . 1.53(2) yes C414 . O211 . 1.475(18) yes C414 . H4141 . 0.993 no C415 . C434 . 1.525(5) yes C415 . O201 . 1.436(19) yes C415 . H4151 . 0.991 no C416 . C417 . 1.50(2) yes C416 . O210 . 1.45(2) yes C416 . O211 . 1.41(2) yes C416 . H4161 . 1.020 no C417 . C418 . 1.45(2) yes C417 . O220 . 1.43(2) yes C417 . H4171 . 0.990 no C418 . C419 . 1.55(2) yes C418 . O219 . 1.46(2) yes C418 . H4181 . 1.046 no C419 . C420 . 1.52(2) yes C419 . O209 . 1.43(2) yes C419 . H4191 . 0.978 no C420 . C433 . 1.527(5) yes C420 . O210 . 1.39(2) yes C420 . H4201 . 0.998 no C421 . C422 . 1.50(3) yes C421 . O208 . 1.45(3) yes C421 . O209 . 1.44(2) yes C421 . H4211 . 1.025 no C422 . C423 . 1.49(4) yes C422 . O218 . 1.46(3) yes C422 . H4221 . 0.965 no C423 . C424 . 1.50(4) yes C423 . O217 . 1.40(3) yes C423 . H4231 . 0.984 no C424 . C425 . 1.56(3) yes C424 . O212 . 1.43(3) yes C424 . H4241 . 0.988 no C425 . C432 . 1.529(5) yes C425 . O208 . 1.44(3) yes C425 . H4251 . 1.060 no C426 . C427 . 1.57(4) yes C426 . O207 . 1.28(3) yes C426 . O212 . 1.41(3) yes C426 . H4261 . 1.012 no C427 . C428 . 1.66(3) yes C427 . O228 . 1.28(3) yes C427 . H4271 . 1.032 no C428 . C429 . 1.53(3) yes C428 . O227 . 1.45(3) yes C428 . H4281 . 0.912 no C429 . C430 . 1.51(3) yes C429 . O206 . 1.40(3) yes C429 . H4291 . 0.965 no C430 . C431 . 1.528(5) yes C430 . O207 . 1.50(3) yes C430 . H4301 . 0.997 no C431 . O226 . 1.370(5) yes C431 . H4311 . 0.982 no C431 . H4312 . 0.986 no C432 . O229 . 1.371(5) yes C432 . H4321 . 0.923 no C432 . H4322 . 1.004 no C433 . O230 . 1.371(5) yes C433 . H4331 . 0.956 no C433 . H4332 . 1.028 no C434 . O223 . 1.370(5) yes C434 . H4341 . 0.975 no C434 . H4342 . 0.997 no C435 . O224 . 1.369(5) yes C435 . H4351 . 1.004 no C435 . H4352 . 0.991 no C436 . O225 . 1.370(5) yes C436 . H4361 . 1.031 no C436 . H4362 . 1.033 no P1 . F1 . 1.607(5) yes P1 . F2 . 1.604(5) yes P1 . F3 . 1.606(5) yes P1 . F4 . 1.605(5) yes P1 . F5 . 1.605(5) yes P1 . F6 . 1.606(5) yes P2 . F7 . 1.605(5) yes P2 . F8 . 1.604(5) yes P2 . F9 . 1.605(5) yes P2 . F10 . 1.604(5) yes P2 . F11 . 1.607(5) yes P2 . F12 . 1.603(5) yes P3 . F13 . 1.605(5) yes P3 . F14 . 1.606(5) yes P3 . F15 . 1.607(5) yes P3 . F16 . 1.607(5) yes P3 . F17 . 1.606(5) yes P3 . F18 . 1.605(5) yes P3 . F100 . 1.164(18) yes P3 . F500 . 1.354(18) yes P3 . F600 . 1.479(19) yes P4 . F19 . 1.608(5) yes P4 . F20 . 1.604(5) yes P4 . F21 . 1.605(5) yes P4 . F22 . 1.606(5) yes P4 . F23 . 1.606(5) yes P4 . F24 . 1.605(5) yes F13 . F500 . 1.09(2) yes F14 . P100 . 1.418(16) yes F14 . F100 . 1.58(2) yes F14 . F300 . 1.25(2) yes F14 . F600 . 1.39(2) yes F15 . F100 . 1.33(2) yes F16 . P100 . 1.587(17) yes F16 . F100 . 1.11(2) yes F16 . F400 . 1.37(2) yes F17 . P100 . 1.011(16) yes F17 . F200 . 1.053(18) yes F17 . F500 . 1.241(19) yes F18 . F600 . 1.10(2) yes P100 . F100 . 1.607(5) yes P100 . F200 . 1.605(5) yes P100 . F300 . 1.606(5) yes P100 . F400 . 1.606(5) yes P100 . F500 . 1.606(5) yes P100 . F600 . 1.605(5) 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 C601 . N1 . C608 . 113.6(17) yes C601 . N1 . C625 . 123.0(15) yes C608 . N1 . C625 . 123.4(16) yes C616 . N2 . C623 . 113.6(17) yes C616 . N2 . C624 . 122.1(15) yes C623 . N2 . C624 . 124.3(16) yes C630 . N3 . C637 . 110.9(16) yes C630 . N3 . C654 . 124.3(14) yes C637 . N3 . C654 . 124.8(15) yes C645 . N4 . C652 . 108.2(16) yes C645 . N4 . C653 . 122.6(15) yes C652 . N4 . C653 . 129.0(16) yes C659 . N5 . C666 . 110.9(16) yes C659 . N5 . C683 . 120.8(15) yes C666 . N5 . C683 . 128.2(16) yes C674 . N6 . C681 . 112.2(15) yes C674 . N6 . C682 . 126.8(15) yes C681 . N6 . C682 . 120.9(14) yes C688 . N7 . C695 . 110.0(16) yes C688 . N7 . C712 . 128.0(15) yes C695 . N7 . C712 . 122.0(15) yes C703 . N8 . C710 . 110.0(17) yes C703 . N8 . C711 . 124.7(16) yes C710 . N8 . C711 . 125.1(15) yes N1 . C601 . C602 . 128.7(19) yes N1 . C601 . C606 . 107.7(15) yes C602 . C601 . C606 . 123.5(18) yes C601 . C602 . C603 . 116.9(19) yes C601 . C602 . H6021 . 114.3 no C603 . C602 . H6021 . 128.6 no C602 . C603 . C604 . 124.3(17) yes C602 . C603 . H6031 . 117.7 no C604 . C603 . H6031 . 118.0 no C603 . C604 . C605 . 118.5(17) yes C603 . C604 . H6041 . 121.4 no C605 . C604 . H6041 . 120.1 no C604 . C605 . C606 . 117.4(18) yes C604 . C605 . H6051 . 119.2 no C606 . C605 . H6051 . 123.4 no C605 . C606 . C601 . 119.4(16) yes C605 . C606 . C607 . 129.8(18) yes C601 . C606 . C607 . 110.7(17) yes C606 . C607 . C608 . 97.3(14) yes C606 . C607 . C626 . 112.8(15) yes C608 . C607 . C626 . 115.7(17) yes C606 . C607 . C627 . 107.8(15) yes C608 . C607 . C627 . 107.9(15) yes C626 . C607 . C627 . 113.9(16) yes C607 . C608 . N1 . 110.3(16) yes C607 . C608 . C609 . 123.2(16) yes N1 . C608 . C609 . 126.4(19) yes C608 . C609 . C610 . 129.8(19) yes C608 . C609 . H6091 . 114.0 no C610 . C609 . H6091 . 116.2 no C609 . C610 . C611 . 123.7(19) yes C609 . C610 . H6101 . 116.9 no C611 . C610 . H6101 . 119.4 no C610 . C611 . C612 . 126.8(18) yes C610 . C611 . H6111 . 119.5 no C612 . C611 . H6111 . 113.6 no C611 . C612 . C613 . 123.7(19) yes C611 . C612 . H6121 . 116.1 no C613 . C612 . H6121 . 119.8 no C612 . C613 . C614 . 127.7(19) yes C612 . C613 . H6131 . 116.5 no C614 . C613 . H6131 . 115.4 no C613 . C614 . C615 . 122.7(19) yes C613 . C614 . H6141 . 118.3 no C615 . C614 . H6141 . 118.7 no C614 . C615 . C616 . 129.5(20) yes C614 . C615 . H6151 . 112.5 no C616 . C615 . H6151 . 117.8 no C615 . C616 . N2 . 125.9(19) yes C615 . C616 . C617 . 127.4(18) yes N2 . C616 . C617 . 106.5(15) yes C616 . C617 . C618 . 100.6(16) yes C616 . C617 . C628 . 109.1(15) yes C618 . C617 . C628 . 108.8(14) yes C616 . C617 . C629 . 115.5(15) yes C618 . C617 . C629 . 114.2(15) yes C628 . C617 . C629 . 108.4(16) yes C617 . C618 . C619 . 125.7(19) yes C617 . C618 . C623 . 107.1(16) yes C619 . C618 . C623 . 127.0(18) yes C618 . C619 . C620 . 115.3(19) yes C618 . C619 . H6191 . 123.0 no C620 . C619 . H6191 . 121.6 no C619 . C620 . C621 . 119.9(17) yes C619 . C620 . H6201 . 126.4 no C621 . C620 . H6201 . 113.7 no C620 . C621 . C622 . 123.9(17) yes C620 . C621 . H6211 . 127.4 no C622 . C621 . H6211 . 108.7 no C621 . C622 . C623 . 112.5(18) yes C621 . C622 . H6221 . 120.5 no C623 . C622 . H6221 . 126.7 no C622 . C623 . N2 . 126.7(19) yes C622 . C623 . C618 . 121.0(17) yes N2 . C623 . C618 . 112.2(17) yes N2 . C624 . H6241 . 107.7 no N2 . C624 . H6242 . 110.5 no H6241 . C624 . H6242 . 111.8 no N2 . C624 . H6243 . 107.1 no H6241 . C624 . H6243 . 107.8 no H6242 . C624 . H6243 . 111.7 no N1 . C625 . H6251 . 112.0 no N1 . C625 . H6252 . 110.0 no H6251 . C625 . H6252 . 114.9 no N1 . C625 . H6253 . 106.0 no H6251 . C625 . H6253 . 106.9 no H6252 . C625 . H6253 . 106.5 no C607 . C626 . H6261 . 109.7 no C607 . C626 . H6262 . 110.8 no H6261 . C626 . H6262 . 107.3 no C607 . C626 . H6263 . 109.4 no H6261 . C626 . H6263 . 108.9 no H6262 . C626 . H6263 . 110.7 no C607 . C627 . H6271 . 112.9 no C607 . C627 . H6272 . 107.0 no H6271 . C627 . H6272 . 108.2 no C607 . C627 . H6273 . 109.1 no H6271 . C627 . H6273 . 113.2 no H6272 . C627 . H6273 . 106.0 no C617 . C628 . H6281 . 111.8 no C617 . C628 . H6282 . 111.6 no H6281 . C628 . H6282 . 110.0 no C617 . C628 . H6283 . 109.8 no H6281 . C628 . H6283 . 106.4 no H6282 . C628 . H6283 . 106.9 no C617 . C629 . H6291 . 109.9 no C617 . C629 . H6292 . 107.9 no H6291 . C629 . H6292 . 109.6 no C617 . C629 . H6293 . 110.4 no H6291 . C629 . H6293 . 109.7 no H6292 . C629 . H6293 . 109.3 no N3 . C630 . C631 . 128.9(18) yes N3 . C630 . C635 . 106.8(14) yes C631 . C630 . C635 . 124.3(17) yes C630 . C631 . C632 . 109.6(17) yes C630 . C631 . H6311 . 124.7 no C632 . C631 . H6311 . 125.6 no C631 . C632 . C633 . 128.4(18) yes C631 . C632 . H6321 . 111.0 no C633 . C632 . H6321 . 120.4 no C632 . C633 . C634 . 122.6(18) yes C632 . C633 . H6331 . 120.2 no C634 . C633 . H6331 . 117.2 no C633 . C634 . C635 . 113.5(17) yes C633 . C634 . H6341 . 125.1 no C635 . C634 . H6341 . 121.4 no C630 . C635 . C634 . 120.9(16) yes C630 . C635 . C636 . 107.0(16) yes C634 . C635 . C636 . 131.9(18) yes C635 . C636 . C637 . 104.0(15) yes C635 . C636 . C657 . 107.1(14) yes C637 . C636 . C657 . 111.5(15) yes C635 . C636 . C658 . 110.9(15) yes C637 . C636 . C658 . 115.0(15) yes C657 . C636 . C658 . 108.1(14) yes C636 . C637 . N3 . 110.9(15) yes C636 . C637 . C638 . 130.6(17) yes N3 . C637 . C638 . 118.5(18) yes C637 . C638 . C639 . 124.8(18) yes C637 . C638 . H6381 . 118.9 no C639 . C638 . H6381 . 116.3 no C638 . C639 . C640 . 120.0(18) yes C638 . C639 . H6391 . 119.2 no C640 . C639 . H6391 . 120.8 no C639 . C640 . C641 . 126.4(19) yes C639 . C640 . H6401 . 116.2 no C641 . C640 . H6401 . 117.3 no C640 . C641 . C642 . 119.8(17) yes C640 . C641 . H6411 . 119.6 no C642 . C641 . H6411 . 120.5 no C641 . C642 . C643 . 119.1(18) yes C641 . C642 . H6421 . 121.1 no C643 . C642 . H6421 . 119.8 no C642 . C643 . C644 . 118.7(18) yes C642 . C643 . H6431 . 119.9 no C644 . C643 . H6431 . 121.2 no C643 . C644 . C645 . 123.5(19) yes C643 . C644 . H6441 . 121.3 no C645 . C644 . H6441 . 115.2 no N4 . C645 . C644 . 118.8(18) yes N4 . C645 . C646 . 109.0(15) yes C644 . C645 . C646 . 132.0(17) yes C645 . C646 . C647 . 100.9(15) yes C645 . C646 . C655 . 115.1(17) yes C647 . C646 . C655 . 117.1(16) yes C645 . C646 . C656 . 106.7(15) yes C647 . C646 . C656 . 106.5(16) yes C655 . C646 . C656 . 109.5(16) yes C646 . C647 . C648 . 129.0(18) yes C646 . C647 . C652 . 111.3(17) yes C648 . C647 . C652 . 118.5(17) yes C647 . C648 . C649 . 116.4(18) yes C647 . C648 . H6481 . 119.9 no C649 . C648 . H6481 . 123.4 no C648 . C649 . C650 . 121.4(18) yes C648 . C649 . H6491 . 119.4 no C650 . C649 . H6491 . 119.2 no C649 . C650 . C651 . 124.3(17) yes C649 . C650 . H6501 . 116.9 no C651 . C650 . H6501 . 118.8 no C650 . C651 . C652 . 110.9(18) yes C650 . C651 . H6511 . 125.1 no C652 . C651 . H6511 . 123.9 no N4 . C652 . C651 . 122.3(18) yes N4 . C652 . C647 . 109.2(16) yes C651 . C652 . C647 . 127.9(19) yes N4 . C653 . H6531 . 112.6 no N4 . C653 . H6532 . 110.5 no H6531 . C653 . H6532 . 106.6 no N4 . C653 . H6533 . 110.7 no H6531 . C653 . H6533 . 107.9 no H6532 . C653 . H6533 . 108.3 no N3 . C654 . H6541 . 107.7 no N3 . C654 . H6542 . 106.6 no H6541 . C654 . H6542 . 110.5 no N3 . C654 . H6543 . 108.1 no H6541 . C654 . H6543 . 112.2 no H6542 . C654 . H6543 . 111.4 no C646 . C655 . H6551 . 109.0 no C646 . C655 . H6552 . 110.0 no H6551 . C655 . H6552 . 108.0 no C646 . C655 . H6553 . 111.6 no H6551 . C655 . H6553 . 107.9 no H6552 . C655 . H6553 . 110.3 no C646 . C656 . H6561 . 112.2 no C646 . C656 . H6562 . 111.4 no H6561 . C656 . H6562 . 109.7 no C646 . C656 . H6563 . 109.3 no H6561 . C656 . H6563 . 107.5 no H6562 . C656 . H6563 . 106.5 no C636 . C657 . H6571 . 112.7 no C636 . C657 . H6572 . 110.1 no H6571 . C657 . H6572 . 108.0 no C636 . C657 . H6573 . 110.6 no H6571 . C657 . H6573 . 109.0 no H6572 . C657 . H6573 . 106.2 no C636 . C658 . H6581 . 109.5 no C636 . C658 . H6582 . 106.5 no H6581 . C658 . H6582 . 113.4 no C636 . C658 . H6583 . 106.9 no H6581 . C658 . H6583 . 111.5 no H6582 . C658 . H6583 . 108.7 no N5 . C659 . C660 . 129.3(19) yes N5 . C659 . C664 . 106.1(16) yes C660 . C659 . C664 . 124.5(19) yes C659 . C660 . C661 . 119.4(19) yes C659 . C660 . H6601 . 118.1 no C661 . C660 . H6601 . 122.3 no C660 . C661 . C662 . 115.9(17) yes C660 . C661 . H6611 . 121.4 no C662 . C661 . H6611 . 122.6 no C661 . C662 . C663 . 122.0(19) yes C661 . C662 . H6621 . 116.9 no C663 . C662 . H6621 . 121.1 no C662 . C663 . C664 . 123.4(19) yes C662 . C663 . H6631 . 121.8 no C664 . C663 . H6631 . 114.8 no C659 . C664 . C663 . 114.7(17) yes C659 . C664 . C665 . 109.2(17) yes C663 . C664 . C665 . 136.1(19) yes C664 . C665 . C666 . 106.6(16) yes C664 . C665 . C684 . 110.1(17) yes C666 . C665 . C684 . 113.1(17) yes C664 . C665 . C685 . 108.3(17) yes C666 . C665 . C685 . 108.0(17) yes C684 . C665 . C685 . 110.6(16) yes C665 . C666 . N5 . 107.0(16) yes C665 . C666 . C667 . 133.5(17) yes N5 . C666 . C667 . 119.4(17) yes C666 . C667 . C668 . 122.7(19) yes C666 . C667 . H6671 . 119.4 no C668 . C667 . H6671 . 117.8 no C667 . C668 . C669 . 124.7(19) yes C667 . C668 . H6681 . 114.8 no C669 . C668 . H6681 . 120.4 no C668 . C669 . C670 . 129.7(18) yes C668 . C669 . H6691 . 115.6 no C670 . C669 . H6691 . 114.6 no C669 . C670 . C671 . 123.9(17) yes C669 . C670 . H6701 . 115.7 no C671 . C670 . H6701 . 120.4 no C670 . C671 . C672 . 120.6(17) yes C670 . C671 . H6711 . 121.2 no C672 . C671 . H6711 . 118.2 no C671 . C672 . C673 . 118.8(17) yes C671 . C672 . H6721 . 126.4 no C673 . C672 . H6721 . 114.8 no C672 . C673 . C674 . 124.1(17) yes C672 . C673 . H6731 . 115.4 no C674 . C673 . H6731 . 120.5 no C673 . C674 . N6 . 120.5(17) yes C673 . C674 . C675 . 130.9(16) yes N6 . C674 . C675 . 108.6(15) yes C674 . C675 . C676 . 98.3(14) yes C674 . C675 . C686 . 108.3(15) yes C676 . C675 . C686 . 110.6(16) yes C674 . C675 . C687 . 111.8(16) yes C676 . C675 . C687 . 114.2(15) yes C686 . C675 . C687 . 112.7(15) yes C675 . C676 . C677 . 126.8(17) yes C675 . C676 . C681 . 114.2(17) yes C677 . C676 . C681 . 118.9(17) yes C676 . C677 . C678 . 115.7(17) yes C676 . C677 . H6771 . 122.7 no C678 . C677 . H6771 . 121.6 no C677 . C678 . C679 . 125.4(19) yes C677 . C678 . H6781 . 114.2 no C679 . C678 . H6781 . 119.7 no C678 . C679 . C680 . 122.3(17) yes C678 . C679 . H6791 . 117.1 no C680 . C679 . H6791 . 120.1 no C679 . C680 . C681 . 110.2(16) yes C679 . C680 . H6801 . 121.8 no C681 . C680 . H6801 . 128.0 no N6 . C681 . C680 . 126.5(17) yes N6 . C681 . C676 . 106.3(16) yes C680 . C681 . C676 . 127.0(18) yes N6 . C682 . H6821 . 109.1 no N6 . C682 . H6822 . 111.9 no H6821 . C682 . H6822 . 110.5 no N6 . C682 . H6823 . 107.9 no H6821 . C682 . H6823 . 108.1 no H6822 . C682 . H6823 . 109.1 no N5 . C683 . H6831 . 111.5 no N5 . C683 . H6832 . 109.7 no H6831 . C683 . H6832 . 112.1 no N5 . C683 . H6833 . 107.7 no H6831 . C683 . H6833 . 109.4 no H6832 . C683 . H6833 . 106.1 no C665 . C684 . H6841 . 108.3 no C665 . C684 . H6842 . 109.4 no H6841 . C684 . H6842 . 105.9 no C665 . C684 . H6843 . 113.3 no H6841 . C684 . H6843 . 110.1 no H6842 . C684 . H6843 . 109.6 no C665 . C685 . H6851 . 105.5 no C665 . C685 . H6852 . 110.9 no H6851 . C685 . H6852 . 104.8 no C665 . C685 . H6853 . 113.5 no H6851 . C685 . H6853 . 108.7 no H6852 . C685 . H6853 . 112.7 no C675 . C686 . H6861 . 108.3 no C675 . C686 . H6862 . 111.5 no H6861 . C686 . H6862 . 108.6 no C675 . C686 . H6863 . 110.0 no H6861 . C686 . H6863 . 104.7 no H6862 . C686 . H6863 . 113.4 no C675 . C687 . H6871 . 110.6 no C675 . C687 . H6872 . 108.8 no H6871 . C687 . H6872 . 106.3 no C675 . C687 . H6873 . 111.7 no H6871 . C687 . H6873 . 111.5 no H6872 . C687 . H6873 . 107.6 no N7 . C688 . C689 . 124.4(17) yes N7 . C688 . C693 . 110.1(15) yes C689 . C688 . C693 . 125.5(17) yes C688 . C689 . C690 . 110.4(16) yes C688 . C689 . H6891 . 122.1 no C690 . C689 . H6891 . 127.4 no C689 . C690 . C691 . 123.3(15) yes C689 . C690 . H6901 . 118.0 no C691 . C690 . H6901 . 118.6 no C690 . C691 . C692 . 121.8(17) yes C690 . C691 . H6911 . 122.2 no C692 . C691 . H6911 . 115.9 no C691 . C692 . C693 . 119.3(18) yes C691 . C692 . H6921 . 125.4 no C693 . C692 . H6921 . 115.1 no C692 . C693 . C688 . 119.6(16) yes C692 . C693 . C694 . 131.3(17) yes C688 . C693 . C694 . 109.0(15) yes C693 . C694 . C695 . 98.8(14) yes C693 . C694 . C713 . 111.7(14) yes C695 . C694 . C713 . 113.0(15) yes C693 . C694 . C714 . 108.5(15) yes C695 . C694 . C714 . 112.4(14) yes C713 . C694 . C714 . 111.6(15) yes C694 . C695 . N7 . 111.9(15) yes C694 . C695 . C696 . 125.9(16) yes N7 . C695 . C696 . 122.1(17) yes C695 . C696 . C697 . 128.5(18) yes C695 . C696 . H6961 . 114.3 no C697 . C696 . H6961 . 117.0 no C696 . C697 . C698 . 123.1(18) yes C696 . C697 . H6971 . 117.9 no C698 . C697 . H6971 . 119.0 no C697 . C698 . C699 . 128.9(19) yes C697 . C698 . H6981 . 116.0 no C699 . C698 . H6981 . 114.6 no C698 . C699 . C700 . 127.1(20) yes C698 . C699 . H6991 . 120.9 no C700 . C699 . H6991 . 110.7 no C699 . C700 . C701 . 127.4(19) yes C699 . C700 . H7001 . 110.3 no C701 . C700 . H7001 . 121.0 no C700 . C701 . C702 . 120.3(19) yes C700 . C701 . H7011 . 121.8 no C702 . C701 . H7011 . 117.7 no C701 . C702 . C703 . 123.5(19) yes C701 . C702 . H7021 . 119.5 no C703 . C702 . H7021 . 117.1 no C702 . C703 . N8 . 121.0(19) yes C702 . C703 . C704 . 127.8(17) yes N8 . C703 . C704 . 111.2(16) yes C703 . C704 . C705 . 98.0(15) yes C703 . C704 . C715 . 111.0(16) yes C705 . C704 . C715 . 108.1(16) yes C703 . C704 . C716 . 114.8(18) yes C705 . C704 . C716 . 110.6(15) yes C715 . C704 . C716 . 113.2(16) yes C704 . C705 . C706 . 128.3(19) yes C704 . C705 . C710 . 104.7(17) yes C706 . C705 . C710 . 126.9(18) yes C705 . C706 . C707 . 114.9(20) yes C705 . C706 . H7061 . 121.2 no C707 . C706 . H7061 . 122.5 no C706 . C707 . C708 . 120.8(20) yes C706 . C707 . H7071 . 117.9 no C708 . C707 . H7071 . 121.1 no C707 . C708 . C709 . 122.1(19) yes C707 . C708 . H7081 . 119.2 no C709 . C708 . H7081 . 118.7 no C708 . C709 . C710 . 122(2) yes C708 . C709 . H7091 . 119.1 no C710 . C709 . H7091 . 118.9 no C709 . C710 . C705 . 113.0(19) yes C709 . C710 . N8 . 130.7(20) yes C705 . C710 . N8 . 115.9(17) yes N8 . C711 . H7111 . 111.6 no N8 . C711 . H7112 . 109.5 no H7111 . C711 . H7112 . 111.9 no N8 . C711 . H7113 . 107.2 no H7111 . C711 . H7113 . 109.2 no H7112 . C711 . H7113 . 107.3 no N7 . C712 . H7121 . 112.8 no N7 . C712 . H7122 . 109.0 no H7121 . C712 . H7122 . 108.6 no N7 . C712 . H7123 . 111.2 no H7121 . C712 . H7123 . 110.1 no H7122 . C712 . H7123 . 104.8 no C694 . C713 . H7131 . 108.2 no C694 . C713 . H7132 . 108.8 no H7131 . C713 . H7132 . 108.4 no C694 . C713 . H7133 . 110.7 no H7131 . C713 . H7133 . 111.1 no H7132 . C713 . H7133 . 109.6 no C694 . C714 . H7141 . 111.8 no C694 . C714 . H7142 . 107.7 no H7141 . C714 . H7142 . 110.0 no C694 . C714 . H7143 . 110.9 no H7141 . C714 . H7143 . 107.8 no H7142 . C714 . H7143 . 108.7 no C704 . C715 . H7151 . 109.9 no C704 . C715 . H7152 . 111.3 no H7151 . C715 . H7152 . 106.0 no C704 . C715 . H7153 . 109.7 no H7151 . C715 . H7153 . 109.0 no H7152 . C715 . H7153 . 110.8 no C704 . C716 . H7161 . 110.9 no C704 . C716 . H7162 . 111.3 no H7161 . C716 . H7162 . 102.8 no C704 . C716 . H7163 . 114.9 no H7161 . C716 . H7163 . 105.6 no H7162 . C716 . H7163 . 110.4 no C102 . C101 . O1 . 108.2(12) yes C102 . C101 . O12 . 111.9(13) yes O1 . C101 . O12 . 114.1(13) yes C102 . C101 . H1011 . 108.0 no O1 . C101 . H1011 . 107.4 no O12 . C101 . H1011 . 107.0 no C101 . C102 . C103 . 107.5(13) yes C101 . C102 . O13 . 106.6(12) yes C103 . C102 . O13 . 113.9(13) yes C101 . C102 . H1021 . 111.5 no C103 . C102 . H1021 . 107.5 no O13 . C102 . H1021 . 109.9 no C102 . C103 . C104 . 110.1(13) yes C102 . C103 . O14 . 109.2(14) yes C104 . C103 . O14 . 108.1(13) yes C102 . C103 . H1031 . 111.5 no C104 . C103 . H1031 . 110.3 no O14 . C103 . H1031 . 107.6 no C103 . C104 . C105 . 111.6(12) yes C103 . C104 . O2 . 108.6(12) yes C105 . C104 . O2 . 108.9(12) yes C103 . C104 . H1041 . 110.0 no C105 . C104 . H1041 . 108.7 no O2 . C104 . H1041 . 109.2 no C104 . C105 . C131 . 115.2(12) yes C104 . C105 . O1 . 111.8(11) yes C131 . C105 . O1 . 104.0(11) yes C104 . C105 . H1051 . 109.9 no C131 . C105 . H1051 . 108.4 no O1 . C105 . H1051 . 107.1 no C107 . C106 . O2 . 107.3(17) yes C107 . C106 . O3 . 109.8(18) yes O2 . C106 . O3 . 110.8(18) yes C107 . C106 . H1061 . 112.8 no O2 . C106 . H1061 . 112.0 no O3 . C106 . H1061 . 104.1 no C106 . C107 . C108 . 107.9(17) yes C106 . C107 . O15 . 104.0(18) yes C108 . C107 . O15 . 121.2(18) yes C106 . C107 . H1071 . 107.2 no C108 . C107 . H1071 . 106.6 no O15 . C107 . H1071 . 109.3 no C107 . C108 . C109 . 117.0(16) yes C107 . C108 . O16 . 109.9(16) yes C109 . C108 . O16 . 107.8(15) yes C107 . C108 . H1081 . 109.1 no C109 . C108 . H1081 . 105.7 no O16 . C108 . H1081 . 106.8 no C108 . C109 . C110 . 113.2(17) yes C108 . C109 . O4 . 102.1(14) yes C110 . C109 . O4 . 110.4(17) yes C108 . C109 . H1091 . 111.8 no C110 . C109 . H1091 . 110.4 no O4 . C109 . H1091 . 108.7 no C109 . C110 . C132 . 129(2) yes C109 . C110 . O3 . 112.2(18) yes C132 . C110 . O3 . 92.1(17) yes C109 . C110 . H1101 . 106.9 no C132 . C110 . H1101 . 105.2 no O3 . C110 . H1101 . 110.2 no C112 . C111 . O4 . 106.0(12) yes C112 . C111 . O5 . 110.4(12) yes O4 . C111 . O5 . 113.9(13) yes C112 . C111 . H1111 . 106.4 no O4 . C111 . H1111 . 110.2 no O5 . C111 . H1111 . 109.7 no C111 . C112 . C113 . 108.5(13) yes C111 . C112 . O17 . 113.6(14) yes C113 . C112 . O17 . 110.8(14) yes C111 . C112 . H1121 . 112.3 no C113 . C112 . H1121 . 107.7 no O17 . C112 . H1121 . 103.8 no C112 . C113 . C114 . 113.7(14) yes C112 . C113 . O18 . 108.5(14) yes C114 . C113 . O18 . 109.1(14) yes C112 . C113 . H1131 . 108.1 no C114 . C113 . H1131 . 107.7 no O18 . C113 . H1131 . 109.7 no C113 . C114 . C115 . 109.4(13) yes C113 . C114 . O6 . 107.1(13) yes C115 . C114 . O6 . 108.4(13) yes C113 . C114 . H1141 . 114.0 no C115 . C114 . H1141 . 107.9 no O6 . C114 . H1141 . 109.9 no C114 . C115 . C133 . 115.6(15) yes C114 . C115 . O5 . 108.2(14) yes C133 . C115 . O5 . 106.4(14) yes C114 . C115 . H1151 . 108.2 no C133 . C115 . H1151 . 108.4 no O5 . C115 . H1151 . 110.0 no C117 . C116 . O6 . 108.6(13) yes C117 . C116 . O7 . 110.9(14) yes O6 . C116 . O7 . 112.8(13) yes C117 . C116 . H1161 . 106.7 no O6 . C116 . H1161 . 108.2 no O7 . C116 . H1161 . 109.4 no C116 . C117 . C118 . 108.5(15) yes C116 . C117 . O19 . 108.4(14) yes C118 . C117 . O19 . 113.4(15) yes C116 . C117 . H1171 . 106.1 no C118 . C117 . H1171 . 107.8 no O19 . C117 . H1171 . 112.2 no C117 . C118 . C119 . 112.1(14) yes C117 . C118 . O20 . 114.1(14) yes C119 . C118 . O20 . 110.4(14) yes C117 . C118 . H1181 . 103.1 no C119 . C118 . H1181 . 106.4 no O20 . C118 . H1181 . 110.3 no C118 . C119 . C120 . 111.3(13) yes C118 . C119 . O8 . 108.8(13) yes C120 . C119 . O8 . 111.9(14) yes C118 . C119 . H1191 . 109.4 no C120 . C119 . H1191 . 108.6 no O8 . C119 . H1191 . 106.7 no C119 . C120 . C134 . 114.6(14) yes C119 . C120 . O7 . 112.2(13) yes C134 . C120 . O7 . 105.0(13) yes C119 . C120 . H1201 . 107.6 no C134 . C120 . H1201 . 108.7 no O7 . C120 . H1201 . 108.5 no C122 . C121 . O8 . 104.7(11) yes C122 . C121 . O9 . 107.8(12) yes O8 . C121 . O9 . 113.6(12) yes C122 . C121 . H1211 . 112.8 no O8 . C121 . H1211 . 110.9 no O9 . C121 . H1211 . 107.2 no C121 . C122 . C123 . 111.4(12) yes C121 . C122 . O21 . 107.1(12) yes C123 . C122 . O21 . 110.2(12) yes C121 . C122 . H1221 . 110.5 no C123 . C122 . H1221 . 110.7 no O21 . C122 . H1221 . 106.7 no C122 . C123 . C124 . 111.3(12) yes C122 . C123 . O22 . 113.3(13) yes C124 . C123 . O22 . 108.4(12) yes C122 . C123 . H1231 . 110.4 no C124 . C123 . H1231 . 105.7 no O22 . C123 . H1231 . 107.4 no C123 . C124 . C125 . 115.1(12) yes C123 . C124 . O10 . 106.3(12) yes C125 . C124 . O10 . 108.2(12) yes C123 . C124 . H1241 . 110.0 no C125 . C124 . H1241 . 110.5 no O10 . C124 . H1241 . 106.2 no C124 . C125 . C135 . 113.4(12) yes C124 . C125 . O9 . 111.7(11) yes C135 . C125 . O9 . 106.8(11) yes C124 . C125 . H1251 . 106.8 no C135 . C125 . H1251 . 110.9 no O9 . C125 . H1251 . 107.2 no C127 . C126 . O10 . 110.8(18) yes C127 . C126 . O11 . 110.4(18) yes O10 . C126 . O11 . 110.8(16) yes C127 . C126 . H1261 . 105.0 no O10 . C126 . H1261 . 106.5 no O11 . C126 . H1261 . 113.0 no C126 . C127 . C128 . 107(2) yes C126 . C127 . O23 . 108(2) yes C128 . C127 . O23 . 114(2) yes C126 . C127 . H1271 . 110.8 no C128 . C127 . H1271 . 110.4 no O23 . C127 . H1271 . 107.4 no C127 . C128 . C129 . 108.1(20) yes C127 . C128 . O24 . 112(2) yes C129 . C128 . O24 . 105.9(18) yes C127 . C128 . H1281 . 109.1 no C129 . C128 . H1281 . 109.3 no O24 . C128 . H1281 . 112.1 no C128 . C129 . C130 . 114.1(15) yes C128 . C129 . O12 . 105.0(14) yes C130 . C129 . O12 . 109.8(14) yes C128 . C129 . H1291 . 110.5 no C130 . C129 . H1291 . 107.1 no O12 . C129 . H1291 . 110.3 no C129 . C130 . C136 . 115.6(16) yes C129 . C130 . O11 . 109.9(15) yes C136 . C130 . O11 . 110.0(16) yes C129 . C130 . H1301 . 105.0 no C136 . C130 . H1301 . 109.0 no O11 . C130 . H1301 . 106.9 no C105 . C131 . O30 . 112.3(11) yes C105 . C131 . H1311 . 108.9 no O30 . C131 . H1311 . 107.6 no C105 . C131 . H1312 . 110.2 no O30 . C131 . H1312 . 111.1 no H1311 . C131 . H1312 . 106.6 no C110 . C132 . O28 . 119.3(20) yes C110 . C132 . H1321 . 108.4 no O28 . C132 . H1321 . 108.6 no C110 . C132 . H1322 . 105.6 no O28 . C132 . H1322 . 110.2 no H1321 . C132 . H1322 . 103.6 no C115 . C133 . O29 . 115.2(14) yes C115 . C133 . H1331 . 109.5 no O29 . C133 . H1331 . 107.8 no C115 . C133 . H1332 . 106.2 no O29 . C133 . H1332 . 107.0 no H1331 . C133 . H1332 . 111.2 no C120 . C134 . O27 . 114.0(13) yes C120 . C134 . H1341 . 108.2 no O27 . C134 . H1341 . 107.3 no C120 . C134 . H1342 . 110.3 no O27 . C134 . H1342 . 108.8 no H1341 . C134 . H1342 . 108.0 no C125 . C135 . O26 . 113.9(11) yes C125 . C135 . H1351 . 109.2 no O26 . C135 . H1351 . 108.9 no C125 . C135 . H1352 . 108.5 no O26 . C135 . H1352 . 109.4 no H1351 . C135 . H1352 . 106.8 no C130 . C136 . O25 . 112.8(15) yes C130 . C136 . H1361 . 108.5 no O25 . C136 . H1361 . 109.6 no C130 . C136 . H1362 . 108.7 no O25 . C136 . H1362 . 107.0 no H1361 . C136 . H1362 . 110.1 no C202 . C201 . C205 . 111.6(14) yes C202 . C201 . O102 . 110.3(15) yes C205 . C201 . O102 . 108.0(13) yes C202 . C201 . H2011 . 110.9 no C205 . C201 . H2011 . 106.2 no O102 . C201 . H2011 . 109.8 no C201 . C202 . C232 . 115.2(18) yes C201 . C202 . O103 . 110.1(16) yes C232 . C202 . O103 . 106.4(18) yes C201 . C202 . H2021 . 106.9 no C232 . C202 . H2021 . 108.6 no O103 . C202 . H2021 . 109.6 no C204 . C203 . O103 . 107.5(13) yes C204 . C203 . O104 . 108.4(12) yes O103 . C203 . O104 . 111.5(13) yes C204 . C203 . H2031 . 112.5 no O103 . C203 . H2031 . 109.2 no O104 . C203 . H2031 . 107.7 no C203 . C204 . C205 . 111.0(13) yes C203 . C204 . O116 . 106.7(12) yes C205 . C204 . O116 . 112.9(13) yes C203 . C204 . H2041 . 109.5 no C205 . C204 . H2041 . 109.2 no O116 . C204 . H2041 . 107.4 no C201 . C205 . C204 . 110.4(14) yes C201 . C205 . O115 . 111.6(14) yes C204 . C205 . O115 . 111.3(14) yes C201 . C205 . H2051 . 110.8 no C204 . C205 . H2051 . 107.3 no O115 . C205 . H2051 . 105.3 no C207 . C206 . C210 . 107.7(13) yes C207 . C206 . O104 . 108.5(14) yes C210 . C206 . O104 . 107.5(14) yes C207 . C206 . H2061 . 109.9 no C210 . C206 . H2061 . 110.9 no O104 . C206 . H2061 . 112.2 no C206 . C207 . C231 . 109.9(14) yes C206 . C207 . O105 . 106.9(13) yes C231 . C207 . O105 . 107.1(13) yes C206 . C207 . H2071 . 112.2 no C231 . C207 . H2071 . 111.8 no O105 . C207 . H2071 . 108.5 no C209 . C208 . O105 . 109.2(13) yes C209 . C208 . O106 . 107.2(13) yes O105 . C208 . O106 . 111.0(12) yes C209 . C208 . H2081 . 107.8 no O105 . C208 . H2081 . 109.3 no O106 . C208 . H2081 . 112.3 no C208 . C209 . C210 . 106.0(14) yes C208 . C209 . O118 . 110.8(14) yes C210 . C209 . O118 . 113.8(15) yes C208 . C209 . H2091 . 108.0 no C210 . C209 . H2091 . 108.9 no O118 . C209 . H2091 . 109.2 no C206 . C210 . C209 . 115.6(14) yes C206 . C210 . O117 . 103.8(13) yes C209 . C210 . O117 . 109.0(13) yes C206 . C210 . H2101 . 111.3 no C209 . C210 . H2101 . 107.8 no O117 . C210 . H2101 . 109.1 no C212 . C211 . C215 . 115.7(19) yes C212 . C211 . O106 . 105.1(17) yes C215 . C211 . O106 . 109.0(17) yes C212 . C211 . H2111 . 102.6 no C215 . C211 . H2111 . 113.4 no O106 . C211 . H2111 . 110.5 no C211 . C212 . C213 . 118.5(17) yes C211 . C212 . O119 . 115.4(17) yes C213 . C212 . O119 . 104.0(15) yes C211 . C212 . H2121 . 107.8 no C213 . C212 . H2121 . 102.5 no O119 . C212 . H2121 . 107.5 no C212 . C213 . C214 . 102.4(16) yes C212 . C213 . O120 . 118.6(19) yes C214 . C213 . O120 . 111.4(18) yes C212 . C213 . H2131 . 105.6 no C214 . C213 . H2131 . 105.6 no O120 . C213 . H2131 . 112.0 no C213 . C214 . O107 . 112.7(17) yes C213 . C214 . O108 . 101.5(14) yes O107 . C214 . O108 . 110.6(16) yes C213 . C214 . H2141 . 105.2 no O107 . C214 . H2141 . 115.0 no O108 . C214 . H2141 . 110.9 no C211 . C215 . C236 . 120.9(18) yes C211 . C215 . O107 . 107.6(16) yes C236 . C215 . O107 . 111.1(18) yes C211 . C215 . H2151 . 106.1 no C236 . C215 . H2151 . 105.2 no O107 . C215 . H2151 . 104.7 no C217 . C216 . C220 . 113.8(13) yes C217 . C216 . O108 . 106.4(12) yes C220 . C216 . O108 . 109.7(13) yes C217 . C216 . H2161 . 109.8 no C220 . C216 . H2161 . 107.7 no O108 . C216 . H2161 . 109.4 no C216 . C217 . C218 . 111.3(12) yes C216 . C217 . O121 . 113.3(12) yes C218 . C217 . O121 . 106.2(12) yes C216 . C217 . H2171 . 109.8 no C218 . C217 . H2171 . 106.6 no O121 . C217 . H2171 . 109.4 no C217 . C218 . C219 . 109.5(13) yes C217 . C218 . O122 . 114.0(13) yes C219 . C218 . O122 . 106.4(13) yes C217 . C218 . H2181 . 110.9 no C219 . C218 . H2181 . 107.5 no O122 . C218 . H2181 . 108.3 no C218 . C219 . O109 . 113.3(13) yes C218 . C219 . O110 . 106.7(13) yes O109 . C219 . O110 . 106.3(12) yes C218 . C219 . H2191 . 112.2 no O109 . C219 . H2191 . 108.2 no O110 . C219 . H2191 . 110.0 no C216 . C220 . C235 . 116.8(15) yes C216 . C220 . O109 . 110.8(14) yes C235 . C220 . O109 . 103.4(14) yes C216 . C220 . H2201 . 106.7 no C235 . C220 . H2201 . 110.6 no O109 . C220 . H2201 . 108.3 no C222 . C221 . C225 . 109.0(12) yes C222 . C221 . O110 . 105.8(12) yes C225 . C221 . O110 . 110.6(12) yes C222 . C221 . H2211 . 109.2 no C225 . C221 . H2211 . 110.7 no O110 . C221 . H2211 . 111.4 no C221 . C222 . C223 . 114.7(12) yes C221 . C222 . O123 . 106.3(12) yes C223 . C222 . O123 . 110.8(13) yes C221 . C222 . H2221 . 105.6 no C223 . C222 . H2221 . 108.9 no O123 . C222 . H2221 . 110.4 no C222 . C223 . C224 . 108.4(14) yes C222 . C223 . O124 . 116.1(15) yes C224 . C223 . O124 . 109.0(15) yes C222 . C223 . H2231 . 107.8 no C224 . C223 . H2231 . 110.4 no O124 . C223 . H2231 . 104.9 no C223 . C224 . O111 . 109.9(14) yes C223 . C224 . O112 . 107.2(14) yes O111 . C224 . O112 . 111.9(14) yes C223 . C224 . H2241 . 108.9 no O111 . C224 . H2241 . 107.1 no O112 . C224 . H2241 . 111.8 no C221 . C225 . C234 . 110.4(11) yes C221 . C225 . O111 . 108.7(12) yes C234 . C225 . O111 . 107.0(13) yes C221 . C225 . H2251 . 110.5 no C234 . C225 . H2251 . 110.1 no O111 . C225 . H2251 . 110.0 no C227 . C226 . C230 . 116.4(15) yes C227 . C226 . O112 . 109.6(15) yes C230 . C226 . O112 . 106.8(13) yes C227 . C226 . H2261 . 109.8 no C230 . C226 . H2261 . 108.8 no O112 . C226 . H2261 . 104.7 no C226 . C227 . C233 . 116(2) yes C226 . C227 . O101 . 109.2(17) yes C233 . C227 . O101 . 114.3(20) yes C226 . C227 . H2271 . 105.6 no C233 . C227 . H2271 . 104.4 no O101 . C227 . H2271 . 105.8 no C229 . C228 . O101 . 111.5(16) yes C229 . C228 . O102 . 107.6(14) yes O101 . C228 . O102 . 111.5(15) yes C229 . C228 . H2281 . 108.4 no O101 . C228 . H2281 . 108.5 no O102 . C228 . H2281 . 109.2 no C228 . C229 . C230 . 112.1(17) yes C228 . C229 . O114 . 107.8(17) yes C230 . C229 . O114 . 114.6(17) yes C228 . C229 . H2291 . 108.4 no C230 . C229 . H2291 . 110.0 no O114 . C229 . H2291 . 103.5 no C226 . C230 . C229 . 109.1(16) yes C226 . C230 . O113 . 115.3(16) yes C229 . C230 . O113 . 111.4(16) yes C226 . C230 . H2301 . 106.9 no C229 . C230 . H2301 . 108.4 no O113 . C230 . H2301 . 105.4 no C207 . C231 . O127 . 114.7(13) yes C207 . C231 . H2311 . 110.0 no O127 . C231 . H2311 . 108.2 no C207 . C231 . H2312 . 107.5 no O127 . C231 . H2312 . 108.6 no H2311 . C231 . H2312 . 107.7 no C202 . C232 . O126 . 110.7(18) yes C202 . C232 . H2321 . 110.4 no O126 . C232 . H2321 . 107.7 no C202 . C232 . H2322 . 110.8 no O126 . C232 . H2322 . 111.5 no H2321 . C232 . H2322 . 105.6 no C227 . C233 . O125 . 111.6(18) yes C227 . C233 . H2331 . 110.3 no O125 . C233 . H2331 . 107.3 no C227 . C233 . H2332 . 112.7 no O125 . C233 . H2332 . 106.2 no H2331 . C233 . H2332 . 108.4 no C225 . C234 . O130 . 110.2(12) yes C225 . C234 . H2341 . 109.9 no O130 . C234 . H2341 . 107.6 no C225 . C234 . H2342 . 110.5 no O130 . C234 . H2342 . 110.2 no H2341 . C234 . H2342 . 108.3 no C220 . C235 . O129 . 110.2(14) yes C220 . C235 . H2351 . 109.5 no O129 . C235 . H2351 . 112.0 no C220 . C235 . H2352 . 109.2 no O129 . C235 . H2352 . 107.7 no H2351 . C235 . H2352 . 108.1 no C215 . C236 . O128 . 117.6(18) yes C215 . C236 . H2361 . 103.6 no O128 . C236 . H2361 . 109.1 no C215 . C236 . H2362 . 108.4 no O128 . C236 . H2362 . 113.2 no H2361 . C236 . H2362 . 103.4 no C302 . C301 . O310 . 107.6(13) yes C302 . C301 . O311 . 112.3(13) yes O310 . C301 . O311 . 111.6(13) yes C302 . C301 . H3011 . 111.4 no O310 . C301 . H3011 . 105.1 no O311 . C301 . H3011 . 108.6 no C301 . C302 . C303 . 109.9(13) yes C301 . C302 . O324 . 110.7(14) yes C303 . C302 . O324 . 110.4(14) yes C301 . C302 . H3021 . 109.0 no C303 . C302 . H3021 . 108.7 no O324 . C302 . H3021 . 108.0 no C302 . C303 . C304 . 109.7(13) yes C302 . C303 . O325 . 111.1(13) yes C304 . C303 . O325 . 112.1(13) yes C302 . C303 . H3031 . 108.3 no C304 . C303 . H3031 . 105.7 no O325 . C303 . H3031 . 109.8 no C303 . C304 . C305 . 113.6(13) yes C303 . C304 . O312 . 103.9(11) yes C305 . C304 . O312 . 109.6(13) yes C303 . C304 . H3041 . 109.5 no C305 . C304 . H3041 . 110.0 no O312 . C304 . H3041 . 110.1 no C304 . C305 . C336 . 111.8(14) yes C304 . C305 . O311 . 108.0(14) yes C336 . C305 . O311 . 101.2(14) yes C304 . C305 . H3051 . 113.3 no C336 . C305 . H3051 . 111.4 no O311 . C305 . H3051 . 110.4 no C307 . C306 . O301 . 109.9(14) yes C307 . C306 . O312 . 109.4(14) yes O301 . C306 . O312 . 106.6(12) yes C307 . C306 . H3061 . 110.1 no O301 . C306 . H3061 . 112.4 no O312 . C306 . H3061 . 108.2 no C306 . C307 . C308 . 115.1(18) yes C306 . C307 . O313 . 104.3(15) yes C308 . C307 . O313 . 109.4(17) yes C306 . C307 . H3071 . 108.8 no C308 . C307 . H3071 . 107.9 no O313 . C307 . H3071 . 111.4 no C307 . C308 . C309 . 108.1(18) yes C307 . C308 . O314 . 112.8(20) yes C309 . C308 . O314 . 104.2(18) yes C307 . C308 . H3081 . 111.8 no C309 . C308 . H3081 . 113.2 no O314 . C308 . H3081 . 106.6 no C308 . C309 . C310 . 111.1(17) yes C308 . C309 . O302 . 107.6(15) yes C310 . C309 . O302 . 101.9(18) yes C308 . C309 . H3091 . 114.4 no C310 . C309 . H3091 . 110.2 no O302 . C309 . H3091 . 110.9 no C309 . C310 . C334 . 113(2) yes C309 . C310 . O301 . 108(2) yes C334 . C310 . O301 . 108(2) yes C309 . C310 . H3101 . 109.7 no C334 . C310 . H3101 . 107.5 no O301 . C310 . H3101 . 110.8 no C312 . C311 . O302 . 108.6(18) yes C312 . C311 . O303 . 105.3(18) yes O302 . C311 . O303 . 109.6(18) yes C312 . C311 . H3111 . 110.6 no O302 . C311 . H3111 . 111.3 no O303 . C311 . H3111 . 111.2 no C311 . C312 . C313 . 109.0(18) yes C311 . C312 . O315 . 110.1(18) yes C313 . C312 . O315 . 108.7(17) yes C311 . C312 . H3121 . 111.0 no C313 . C312 . H3121 . 108.4 no O315 . C312 . H3121 . 109.6 no C312 . C313 . C314 . 112.6(18) yes C312 . C313 . O316 . 109.8(17) yes C314 . C313 . O316 . 110.1(18) yes C312 . C313 . H3131 . 112.7 no C314 . C313 . H3131 . 106.5 no O316 . C313 . H3131 . 104.9 no C313 . C314 . C315 . 114(2) yes C313 . C314 . O304 . 107.0(18) yes C315 . C314 . O304 . 112(2) yes C313 . C314 . H3141 . 110.9 no C315 . C314 . H3141 . 105.1 no O304 . C314 . H3141 . 107.6 no C314 . C315 . C333 . 117(2) yes C314 . C315 . O303 . 117(2) yes C333 . C315 . O303 . 98(2) yes C314 . C315 . H3151 . 109.5 no C333 . C315 . H3151 . 107.7 no O303 . C315 . H3151 . 106.2 no C317 . C316 . O304 . 109.5(17) yes C317 . C316 . O305 . 107.8(18) yes O304 . C316 . O305 . 119.0(19) yes C317 . C316 . H3161 . 106.8 no O304 . C316 . H3161 . 107.1 no O305 . C316 . H3161 . 106.0 no C316 . C317 . C318 . 108.1(19) yes C316 . C317 . O317 . 108.1(18) yes C318 . C317 . O317 . 112.3(19) yes C316 . C317 . H3171 . 115.2 no C318 . C317 . H3171 . 106.0 no O317 . C317 . H3171 . 107.3 no C317 . C318 . C319 . 111.0(19) yes C317 . C318 . O318 . 107.7(18) yes C319 . C318 . O318 . 110.8(18) yes C317 . C318 . H3181 . 104.7 no C319 . C318 . H3181 . 113.2 no O318 . C318 . H3181 . 109.2 no C318 . C319 . C320 . 112.9(18) yes C318 . C319 . O306 . 110.1(17) yes C320 . C319 . O306 . 104.8(18) yes C318 . C319 . H3191 . 112.4 no C320 . C319 . H3191 . 106.9 no O306 . C319 . H3191 . 109.4 no C319 . C320 . C332 . 109(2) yes C319 . C320 . O305 . 103.9(20) yes C332 . C320 . O305 . 105(2) yes C319 . C320 . H3201 . 113.4 no C332 . C320 . H3201 . 111.3 no O305 . C320 . H3201 . 113.2 no C322 . C321 . O306 . 103.1(14) yes C322 . C321 . O307 . 113.8(15) yes O306 . C321 . O307 . 113.9(15) yes C322 . C321 . H3211 . 108.4 no O306 . C321 . H3211 . 108.0 no O307 . C321 . H3211 . 109.3 no C321 . C322 . C323 . 107.7(14) yes C321 . C322 . O319 . 115.6(14) yes C323 . C322 . O319 . 112.6(13) yes C321 . C322 . H3221 . 110.7 no C323 . C322 . H3221 . 104.9 no O319 . C322 . H3221 . 104.8 no C322 . C323 . C324 . 113.9(13) yes C322 . C323 . O320 . 113.0(13) yes C324 . C323 . O320 . 110.5(13) yes C322 . C323 . H3231 . 103.3 no C324 . C323 . H3231 . 109.9 no O320 . C323 . H3231 . 105.7 no C323 . C324 . C325 . 111.5(14) yes C323 . C324 . O308 . 107.3(13) yes C325 . C324 . O308 . 108.3(15) yes C323 . C324 . H3241 . 106.5 no C325 . C324 . H3241 . 111.9 no O308 . C324 . H3241 . 111.2 no C324 . C325 . C335 . 117.8(19) yes C324 . C325 . O307 . 114.3(16) yes C335 . C325 . O307 . 104.2(18) yes C327 . C326 . O308 . 107.0(13) yes C327 . C326 . O309 . 111.3(14) yes O308 . C326 . O309 . 112.0(13) yes C327 . C326 . H3261 . 107.4 no O308 . C326 . H3261 . 109.7 no O309 . C326 . H3261 . 109.3 no C326 . C327 . C328 . 107.7(14) yes C326 . C327 . O322 . 109.8(15) yes C328 . C327 . O322 . 113.1(15) yes C326 . C327 . H3271 . 109.0 no C328 . C327 . H3271 . 107.6 no O322 . C327 . H3271 . 109.7 no C327 . C328 . C329 . 113.3(14) yes C327 . C328 . O323 . 111.8(14) yes C329 . C328 . O323 . 111.2(14) yes C327 . C328 . H3281 . 106.4 no C329 . C328 . H3281 . 106.6 no O323 . C328 . H3281 . 106.9 no C328 . C329 . C330 . 111.9(13) yes C328 . C329 . O310 . 106.2(13) yes C330 . C329 . O310 . 112.1(13) yes C328 . C329 . H3291 . 110.1 no C330 . C329 . H3291 . 106.8 no O310 . C329 . H3291 . 109.8 no C329 . C330 . C331 . 111.2(14) yes C329 . C330 . O309 . 111.1(13) yes C331 . C330 . O309 . 111.9(14) yes C329 . C330 . H3301 . 107.6 no C331 . C330 . H3301 . 106.7 no O309 . C330 . H3301 . 108.1 no C330 . C331 . O330 . 115.3(17) yes C330 . C331 . O331 . 113.9(17) yes O330 . C331 . O331 . 97.9(19) yes C330 . C331 . H3311 . 111.5 no O330 . C331 . H3311 . 110.6 no O331 . C331 . H3311 . 106.6 no C320 . C332 . O328 . 117(2) yes C320 . C332 . H3321 . 109.9 no O328 . C332 . H3321 . 109.8 no C320 . C332 . H3322 . 109.4 no O328 . C332 . H3322 . 106.9 no H3321 . C332 . H3322 . 103.3 no C315 . C333 . O327 . 119(2) yes C315 . C333 . H3331 . 110.8 no O327 . C333 . H3331 . 111.3 no C315 . C333 . H3332 . 104.6 no O327 . C333 . H3332 . 102.7 no H3331 . C333 . H3332 . 107.7 no C310 . C334 . O326 . 113(2) yes C310 . C334 . H3341 . 115.2 no O326 . C334 . H3341 . 117.5 no C310 . C334 . H3342 . 109.4 no O326 . C334 . H3342 . 110.6 no H3341 . C334 . H3342 . 87.4 no C325 . C335 . O332 . 107.0(18) yes C325 . C335 . H3351 . 104.9 no O332 . C335 . H3351 . 114.6 no C325 . C335 . H3352 . 110.9 no O332 . C335 . H3352 . 125.9 no H3351 . C335 . H3352 . 91.3 no C305 . C336 . O329 . 110.1(14) yes C305 . C336 . H3361 . 107.7 no O329 . C336 . H3361 . 108.9 no C305 . C336 . H3362 . 112.7 no O329 . C336 . H3362 . 110.1 no H3361 . C336 . H3362 . 107.2 no C402 . C401 . O205 . 107.9(16) yes C402 . C401 . O206 . 113.8(17) yes O205 . C401 . O206 . 106.5(16) yes C402 . C401 . H4011 . 108.8 no O205 . C401 . H4011 . 108.5 no O206 . C401 . H4011 . 111.1 no C401 . C402 . C403 . 108.9(15) yes C401 . C402 . O216 . 106.1(14) yes C403 . C402 . O216 . 111.0(13) yes C401 . C402 . H4021 . 112.8 no C403 . C402 . H4021 . 109.7 no O216 . C402 . H4021 . 108.3 no C402 . C403 . C404 . 111.3(14) yes C402 . C403 . O215 . 109.9(12) yes C404 . C403 . O215 . 110.2(13) yes C402 . C403 . H4031 . 110.8 no C404 . C403 . H4031 . 107.2 no O215 . C403 . H4031 . 107.4 no C403 . C404 . C405 . 119.3(19) yes C403 . C404 . O204 . 104.3(14) yes C405 . C404 . O204 . 108(2) yes C403 . C404 . H4041 . 104.9 no C405 . C404 . H4041 . 108.1 no O204 . C404 . H4041 . 112.6 no C404 . C405 . C436 . 111(3) yes C404 . C405 . O205 . 108(2) yes C436 . C405 . O205 . 105(3) yes C404 . C405 . H4051 . 111.4 no C436 . C405 . H4051 . 110.5 no O205 . C405 . H4051 . 110.6 no C407 . C406 . O203 . 109.7(15) yes C407 . C406 . O204 . 104.0(14) yes O203 . C406 . O204 . 109.6(14) yes C407 . C406 . H4061 . 111.5 no O203 . C406 . H4061 . 111.4 no O204 . C406 . H4061 . 110.4 no C406 . C407 . C408 . 110.0(14) yes C406 . C407 . O214 . 107.0(14) yes C408 . C407 . O214 . 114.2(14) yes C406 . C407 . H4071 . 107.9 no C408 . C407 . H4071 . 110.6 no O214 . C407 . H4071 . 106.9 no C407 . C408 . C409 . 109.2(14) yes C407 . C408 . O213 . 113.0(13) yes C409 . C408 . O213 . 112.5(14) yes C407 . C408 . H4081 . 106.3 no C409 . C408 . H4081 . 108.3 no O213 . C408 . H4081 . 107.2 no C408 . C409 . C410 . 116.3(16) yes C408 . C409 . O202 . 103.4(14) yes C410 . C409 . O202 . 109.5(15) yes C408 . C409 . H4091 . 109.3 no C410 . C409 . H4091 . 108.4 no O202 . C409 . H4091 . 109.7 no C409 . C410 . C435 . 113.5(17) yes C409 . C410 . O203 . 107.7(15) yes C435 . C410 . O203 . 106.8(15) yes C409 . C410 . H4101 . 107.7 no C435 . C410 . H4101 . 108.7 no O203 . C410 . H4101 . 112.5 no C412 . C411 . O201 . 113.6(14) yes C412 . C411 . O202 . 108.7(13) yes O201 . C411 . O202 . 109.4(13) yes C412 . C411 . H4111 . 110.8 no O201 . C411 . H4111 . 107.0 no O202 . C411 . H4111 . 107.2 no C411 . C412 . C413 . 111.5(14) yes C411 . C412 . O222 . 110.5(14) yes C413 . C412 . O222 . 108.8(13) yes C411 . C412 . H4121 . 109.5 no C413 . C412 . H4121 . 106.6 no O222 . C412 . H4121 . 109.9 no C412 . C413 . C414 . 109.6(12) yes C412 . C413 . O221 . 113.1(13) yes C414 . C413 . O221 . 109.2(12) yes C412 . C413 . H4131 . 110.6 no C414 . C413 . H4131 . 104.4 no O221 . C413 . H4131 . 109.5 no C413 . C414 . C415 . 116.4(12) yes C413 . C414 . O211 . 106.8(12) yes C415 . C414 . O211 . 106.7(12) yes C413 . C414 . H4141 . 107.4 no C415 . C414 . H4141 . 110.4 no O211 . C414 . H4141 . 108.8 no C414 . C415 . C434 . 114.7(13) yes C414 . C415 . O201 . 107.9(12) yes C434 . C415 . O201 . 110.1(13) yes C414 . C415 . H4151 . 106.2 no C434 . C415 . H4151 . 109.5 no O201 . C415 . H4151 . 108.2 no C417 . C416 . O210 . 108.1(14) yes C417 . C416 . O211 . 107.8(14) yes O210 . C416 . O211 . 108.0(14) yes C417 . C416 . H4161 . 105.3 no O210 . C416 . H4161 . 113.6 no O211 . C416 . H4161 . 113.7 no C416 . C417 . C418 . 112.8(15) yes C416 . C417 . O220 . 108.0(14) yes C418 . C417 . O220 . 108.2(13) yes C416 . C417 . H4171 . 113.0 no C418 . C417 . H4171 . 107.0 no O220 . C417 . H4171 . 107.6 no C417 . C418 . C419 . 109.6(14) yes C417 . C418 . O219 . 113.2(14) yes C419 . C418 . O219 . 107.0(14) yes C417 . C418 . H4181 . 108.4 no C419 . C418 . H4181 . 108.2 no O219 . C418 . H4181 . 110.3 no C418 . C419 . C420 . 109.5(13) yes C418 . C419 . O209 . 108.4(13) yes C420 . C419 . O209 . 110.9(14) yes C418 . C419 . H4191 . 108.4 no C420 . C419 . H4191 . 107.9 no O209 . C419 . H4191 . 111.6 no C419 . C420 . C433 . 110.7(14) yes C419 . C420 . O210 . 112.1(13) yes C433 . C420 . O210 . 107.9(14) yes C419 . C420 . H4201 . 107.0 no C433 . C420 . H4201 . 108.8 no O210 . C420 . H4201 . 110.3 no C422 . C421 . O208 . 115.0(19) yes C422 . C421 . O209 . 108.6(17) yes O208 . C421 . O209 . 108.0(16) yes C422 . C421 . H4211 . 107.2 no O208 . C421 . H4211 . 111.9 no O209 . C421 . H4211 . 105.5 no C421 . C422 . C423 . 110(2) yes C421 . C422 . O218 . 110.1(20) yes C423 . C422 . O218 . 112(2) yes C421 . C422 . H4221 . 107.1 no C423 . C422 . H4221 . 112.1 no O218 . C422 . H4221 . 105.4 no C422 . C423 . C424 . 113(2) yes C422 . C423 . O217 . 111(2) yes C424 . C423 . O217 . 113(2) yes C422 . C423 . H4231 . 110.3 no C424 . C423 . H4231 . 101.5 no O217 . C423 . H4231 . 107.1 no C423 . C424 . C425 . 115(2) yes C423 . C424 . O212 . 107(2) yes C425 . C424 . O212 . 107.7(19) yes C423 . C424 . H4241 . 109.8 no C425 . C424 . H4241 . 107.8 no O212 . C424 . H4241 . 109.7 no C424 . C425 . C432 . 115.2(18) yes C424 . C425 . O208 . 110.9(17) yes C432 . C425 . O208 . 105.2(18) yes C424 . C425 . H4251 . 109.4 no C432 . C425 . H4251 . 105.2 no O208 . C425 . H4251 . 110.8 no C427 . C426 . O207 . 118(2) yes C427 . C426 . O212 . 104(2) yes O207 . C426 . O212 . 115(2) yes C427 . C426 . H4261 . 109.3 no O207 . C426 . H4261 . 101.3 no O212 . C426 . H4261 . 109.7 no C426 . C427 . C428 . 102.0(19) yes C426 . C427 . O228 . 117(2) yes C428 . C427 . O228 . 110(2) yes C426 . C427 . H4271 . 107.4 no C428 . C427 . H4271 . 106.1 no O228 . C427 . H4271 . 113.7 no C427 . C428 . C429 . 119.0(19) yes C427 . C428 . O227 . 105.5(18) yes C429 . C428 . O227 . 111.6(18) yes C427 . C428 . H4281 . 105.0 no C429 . C428 . H4281 . 108.1 no O227 . C428 . H4281 . 107.0 no C428 . C429 . C430 . 109.5(19) yes C428 . C429 . O206 . 106.9(17) yes C430 . C429 . O206 . 112.4(19) yes C428 . C429 . H4291 . 112.8 no C430 . C429 . H4291 . 110.8 no O206 . C429 . H4291 . 104.3 no C429 . C430 . C431 . 116(2) yes C429 . C430 . O207 . 109.1(19) yes C431 . C430 . O207 . 112(2) yes C429 . C430 . H4301 . 109.5 no C431 . C430 . H4301 . 104.8 no O207 . C430 . H4301 . 105.1 no C430 . C431 . O226 . 108.3(19) yes C430 . C431 . H4311 . 112.4 no O226 . C431 . H4311 . 106.8 no C430 . C431 . H4312 . 111.2 no O226 . C431 . H4312 . 111.0 no H4311 . C431 . H4312 . 107.1 no C425 . C432 . O229 . 111.6(17) yes C425 . C432 . H4321 . 112.2 no O229 . C432 . H4321 . 106.1 no C425 . C432 . H4322 . 112.9 no O229 . C432 . H4322 . 103.7 no H4321 . C432 . H4322 . 109.9 no C420 . C433 . O230 . 112.2(13) yes C420 . C433 . H4331 . 112.9 no O230 . C433 . H4331 . 110.5 no C420 . C433 . H4332 . 106.7 no O230 . C433 . H4332 . 107.4 no H4331 . C433 . H4332 . 106.7 no C415 . C434 . O223 . 111.1(12) yes C415 . C434 . H4341 . 109.9 no O223 . C434 . H4341 . 111.4 no C415 . C434 . H4342 . 105.8 no O223 . C434 . H4342 . 110.3 no H4341 . C434 . H4342 . 108.2 no C410 . C435 . O224 . 114.3(15) yes C410 . C435 . H4351 . 109.4 no O224 . C435 . H4351 . 107.7 no C410 . C435 . H4352 . 111.5 no O224 . C435 . H4352 . 107.8 no H4351 . C435 . H4352 . 105.8 no C405 . C436 . O225 . 99(2) yes C405 . C436 . H4361 . 115.2 no O225 . C436 . H4361 . 112.2 no C405 . C436 . H4362 . 115.5 no O225 . C436 . H4362 . 115.9 no H4361 . C436 . H4362 . 99.6 no C101 . O1 . C105 . 108.9(10) yes C104 . O2 . C106 . 119.2(14) yes C110 . O3 . C106 . 114.9(15) yes C109 . O4 . C111 . 117.2(13) yes C115 . O5 . C111 . 114.8(11) yes C114 . O6 . C116 . 120.3(12) yes C120 . O7 . C116 . 112.5(12) yes C121 . O8 . C119 . 117.4(12) yes C125 . O9 . C121 . 114.7(10) yes C124 . O10 . C126 . 121.0(13) yes C126 . O11 . C130 . 113.8(14) yes C129 . O12 . C101 . 122.1(12) yes C227 . O101 . C228 . 112.5(15) yes C201 . O102 . C228 . 122.5(15) yes C202 . O103 . C203 . 114.1(13) yes C203 . O104 . C206 . 118.6(13) yes C208 . O105 . C207 . 115.9(11) yes C211 . O106 . C208 . 120.3(14) yes C215 . O107 . C214 . 118.7(15) yes C216 . O108 . C214 . 120.4(13) yes C220 . O109 . C219 . 114.4(12) yes C219 . O110 . C221 . 118.9(12) yes C225 . O111 . C224 . 116.4(12) yes C226 . O112 . C224 . 120.5(13) yes C415 . O201 . C411 . 114.2(11) yes C409 . O202 . C411 . 121.7(12) yes C410 . O203 . C406 . 115.3(13) yes C406 . O204 . C404 . 117.0(14) yes C405 . O205 . C401 . 121.5(17) yes C429 . O206 . C401 . 120.0(17) yes C430 . O207 . C426 . 116.7(19) yes C421 . O208 . C425 . 110.4(14) yes C421 . O209 . C419 . 119.5(14) yes C416 . O210 . C420 . 113.2(12) yes C414 . O211 . C416 . 120.3(12) yes C424 . O212 . C426 . 124(2) yes C306 . O301 . C310 . 110.9(15) yes C309 . O302 . C311 . 118.0(16) yes C311 . O303 . C315 . 113.6(17) yes C314 . O304 . C316 . 122.9(17) yes C320 . O305 . C316 . 109.5(18) yes C321 . O306 . C319 . 118.8(14) yes C325 . O307 . C321 . 112.5(14) yes C326 . O308 . C324 . 120.9(13) yes C326 . O309 . C330 . 112.9(12) yes C301 . O310 . C329 . 121.5(13) yes C305 . O311 . C301 . 114.4(12) yes C306 . O312 . C304 . 116.0(12) yes F1 . P1 . F2 . 179.6(6) yes F1 . P1 . F3 . 90.1(7) yes F2 . P1 . F3 . 89.9(7) yes F1 . P1 . F4 . 90.0(7) yes F2 . P1 . F4 . 89.6(7) yes F3 . P1 . F4 . 90.0(7) yes F1 . P1 . F5 . 90.3(7) yes F2 . P1 . F5 . 89.6(7) yes F3 . P1 . F5 . 179.1(6) yes F4 . P1 . F5 . 89.2(7) yes F1 . P1 . F6 . 90.3(7) yes F2 . P1 . F6 . 90.1(7) yes F3 . P1 . F6 . 90.6(7) yes F4 . P1 . F6 . 179.3(6) yes F5 . P1 . F6 . 90.1(7) yes F7 . P2 . F8 . 179.0(6) yes F7 . P2 . F9 . 90.8(6) yes F8 . P2 . F9 . 90.1(6) yes F7 . P2 . F10 . 90.6(7) yes F8 . P2 . F10 . 89.0(7) yes F9 . P2 . F10 . 90.0(7) yes F7 . P2 . F11 . 90.7(6) yes F8 . P2 . F11 . 88.4(6) yes F9 . P2 . F11 . 178.5(6) yes F10 . P2 . F11 . 90.2(7) yes F7 . P2 . F12 . 89.9(7) yes F8 . P2 . F12 . 90.6(7) yes F9 . P2 . F12 . 89.5(7) yes F10 . P2 . F12 . 179.3(6) yes F11 . P2 . F12 . 90.4(7) yes F13 . P3 . F14 . 179.8(6) yes F13 . P3 . F15 . 89.9(6) yes F14 . P3 . F15 . 90.0(6) yes F13 . P3 . F16 . 90.2(7) yes F14 . P3 . F16 . 89.9(7) yes F15 . P3 . F16 . 89.6(7) yes F13 . P3 . F17 . 90.7(6) yes F14 . P3 . F17 . 89.4(6) yes F15 . P3 . F17 . 179.4(6) yes F16 . P3 . F17 . 90.5(7) yes F13 . P3 . F18 . 89.9(7) yes F14 . P3 . F18 . 90.0(7) yes F15 . P3 . F18 . 90.5(7) yes F16 . P3 . F18 . 179.8(6) yes F17 . P3 . F18 . 89.3(7) yes F13 . P3 . F100 . 112.6(13) yes F14 . P3 . F100 . 67.4(12) yes F15 . P3 . F100 . 54.6(10) yes F16 . P3 . F100 . 43.7(11) yes F17 . P3 . F100 . 125.3(11) yes F13 . P3 . F500 . 42.3(9) yes F14 . P3 . F500 . 137.8(9) yes F15 . P3 . F500 . 132.0(9) yes F16 . P3 . F500 . 86.5(12) yes F17 . P3 . F500 . 48.7(9) yes F13 . P3 . F600 . 126.5(10) yes F14 . P3 . F600 . 53.5(10) yes F15 . P3 . F600 . 107.6(10) yes F16 . P3 . F600 . 138.2(9) yes F17 . P3 . F600 . 71.9(10) yes F18 . P3 . F100 . 136.4(12) yes F18 . P3 . F500 . 93.4(12) yes F100 . P3 . F500 . 128.6(16) yes F18 . P3 . F600 . 41.7(9) yes F100 . P3 . F600 . 118.8(14) yes F500 . P3 . F600 . 106.7(12) yes F19 . P4 . F20 . 90.4(7) yes F19 . P4 . F21 . 179.2(7) yes F20 . P4 . F21 . 89.4(7) yes F19 . P4 . F22 . 90.6(7) yes F20 . P4 . F22 . 89.7(8) yes F21 . P4 . F22 . 90.2(7) yes F19 . P4 . F23 . 89.9(7) yes F20 . P4 . F23 . 90.2(8) yes F21 . P4 . F23 . 89.3(7) yes F22 . P4 . F23 . 179.5(7) yes F19 . P4 . F24 . 90.0(7) yes F20 . P4 . F24 . 179.6(7) yes F21 . P4 . F24 . 90.2(7) yes F22 . P4 . F24 . 90.3(8) yes F23 . P4 . F24 . 89.8(8) yes P3 . F13 . F500 . 56.5(9) yes P3 . F14 . P100 . 43.0(5) yes P3 . F14 . F100 . 42.9(8) yes P100 . F14 . F100 . 64.6(8) yes P3 . F14 . F300 . 115.4(11) yes P100 . F14 . F300 . 73.8(10) yes F100 . F14 . F300 . 106.8(15) yes P3 . F14 . F600 . 58.6(9) yes P100 . F14 . F600 . 69.7(8) yes F100 . F14 . F600 . 100.0(11) yes F300 . F14 . F600 . 118.4(17) yes P3 . F15 . F100 . 45.5(7) yes P3 . F16 . P100 . 41.1(5) yes P3 . F16 . F100 . 46.4(10) yes P100 . F16 . F100 . 70.6(9) yes P3 . F16 . F400 . 103.3(10) yes P100 . F16 . F400 . 65.2(8) yes F100 . F16 . F400 . 131.3(17) yes P3 . F17 . P100 . 43.8(7) yes P3 . F17 . F200 . 140.8(15) yes P100 . F17 . F200 . 102.1(17) yes P3 . F17 . F500 . 55.0(9) yes P100 . F17 . F500 . 90.4(12) yes F200 . F17 . F500 . 163.7(19) yes P3 . F18 . F600 . 63.0(10) yes F16 . P100 . F14 . 98.0(10) yes F16 . P100 . F17 . 121.4(13) yes F14 . P100 . F17 . 136.4(16) yes F16 . P100 . F100 . 40.7(9) yes F14 . P100 . F100 . 62.6(10) yes F17 . P100 . F100 . 140.0(11) yes F16 . P100 . F200 . 139.4(9) yes F14 . P100 . F200 . 117.4(11) yes F17 . P100 . F200 . 39.9(11) yes F100 . P100 . F200 . 179.9(7) yes F16 . P100 . F300 . 100.9(10) yes F14 . P100 . F300 . 48.2(9) yes F17 . P100 . F300 . 129.2(11) yes F100 . P100 . F300 . 90.3(7) yes F200 . P100 . F300 . 89.8(7) yes F16 . P100 . F400 . 51.0(9) yes F14 . P100 . F400 . 125.8(10) yes F17 . P100 . F400 . 95.2(14) yes F100 . P100 . F400 . 89.7(7) yes F200 . P100 . F400 . 90.4(7) yes F16 . P100 . F500 . 79.3(10) yes F14 . P100 . F500 . 132.0(9) yes F17 . P100 . F500 . 50.6(11) yes F100 . P100 . F500 . 89.9(7) yes F200 . P100 . F500 . 90.0(7) yes F16 . P100 . F600 . 129.1(9) yes F14 . P100 . F600 . 54.4(10) yes F17 . P100 . F600 . 84.5(14) yes F100 . P100 . F600 . 90.4(7) yes F200 . P100 . F600 . 89.4(7) yes F300 . P100 . F400 . 90.3(7) yes F300 . P100 . F500 . 179.8(6) yes F400 . P100 . F500 . 89.6(7) yes F300 . P100 . F600 . 89.8(7) yes F400 . P100 . F600 . 179.7(6) yes F500 . P100 . F600 . 90.2(7) yes F14 . F100 . F15 . 102.2(16) yes F14 . F100 . P100 . 52.8(7) yes F15 . F100 . P100 . 122.4(13) yes F14 . F100 . F16 . 114.0(13) yes F15 . F100 . F16 . 136(2) yes P100 . F100 . F16 . 68.7(10) yes F14 . F100 . P3 . 69.8(10) yes F15 . F100 . P3 . 79.9(14) yes P100 . F100 . P3 . 44.3(6) yes F16 . F100 . P3 . 89.9(13) yes P100 . F200 . F17 . 38.0(9) yes F14 . F300 . P100 . 58.0(7) yes F16 . F400 . P100 . 63.8(7) yes F17 . F500 . P100 . 39.0(7) yes F17 . F500 . F13 . 156.2(20) yes P100 . F500 . F13 . 122.6(14) yes F17 . F500 . P3 . 76.3(8) yes P100 . F500 . P3 . 43.5(5) yes F13 . F500 . P3 . 81.2(13) yes F14 . F600 . P100 . 55.9(8) yes F14 . F600 . F18 . 131(2) yes P100 . F600 . F18 . 112.4(14) yes F14 . F600 . P3 . 68.0(9) yes P100 . F600 . P3 . 42.4(5) yes F18 . F600 . P3 . 75.3(12) yes