# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_method CRYSTALS_ver_12-03-99 _publ_contact_author_name 'Sofia I. Pascu' _publ_contact_author_address ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW UK ; _publ_contact_author_email sip22@cam.ac.uk _publ_contact_author_fax '(01223) 336362' _publ_contact_author_phone '(01223) 336317' _publ_section_title ; Dynamic synthesis of a macrocycle containing a porphyrin and an electron donor ; loop_ _publ_author_name 'J. Sanders' 'Maxwell Gunter' 'Thibaut Jarrosson' 'Amy L. Kieran' 'Sofia Ioana Pascu' data_Zn4 _database_code_depnum_ccdc_archive 'CCDC 256715' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _diffrn_special_details ; The small crystal size, large unit cell and high degree of disorder within the crystl gave rise to very weak scattering. ; _exptl_special_details ; Ca 1.5 molecules of H2O were found in the asymetric unit, disordered over several sites. An additional half molecule of CH3CN (disordered over more than 2 positions) has also been found. This assigment was only tentative in view of severe data shortage. Therefore, treatment of rezidual electron density using the SQUEEZE procedure (P. v.d. Sluis & A. L. Spek, Acta Crystallogr. 1990, A46, 194.), implemented in PLATON (PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands, A. L. Spek, 1998.) was used. In the current model, the structure Contains Solvent Accessible VOIDS of 230.00 A**3, equiv to ca 1.5 H2O molecules and 0.5 CH3CN molecules / asym unit. Identification of the crystalising solvents as water and CH3CN is reliant upon additional chemical evidence; it cannot be deduced from the X-ray data alone 2 of the 4 S-alkyl chains are disordered over two positions; modelling has been performed with refined occupancies and tight restrains on distances, vibs & temperature factors. Due to the low number of observed data, anisotropic atomic displacement parameters were included in the model only for the porphyrin core and the donor unit. Geometric restraints were applied to the hexyl groups. All C-C bond lengths were restrained to 1.54(2) \%A and C-C-C angles to 112(2) \%. However, examination of the Fourier maps indicated that each hexyl group is disordered over more than two sites. There are several Short H...H intermolecular contact for terminal carbons of disordered hexyl chains: no great faith can be placed in their coordinates Severe shortage of data made the modelling described for disordered groups (above) only tentative! ; #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 17.5480(4) _cell_angle_alpha 95.4860(11) _cell_length_b 19.9870(5) _cell_angle_beta 99.0310(11) _cell_length_c 25.2150(9) _cell_angle_gamma 106.4290(13) _cell_volume 8285.5(4) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration . 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_IV_Table_2.2B 'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C160 H200 N8 O8 S8 Zn2 ' _chemical_formula_moiety ; 2(C80 H100 N4 O4 S4 Zn) ; _chemical_compound_source ; ? ; _chemical_formula_weight 2750.69 _cell_measurement_reflns_used 52898 _cell_measurement_theta_min 5 _cell_measurement_theta_max 25 _cell_measurement_temperature 180 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.07 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.102 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2936 _exptl_absorpt_coefficient_mu 0.443 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.938 _exptl_absorpt_correction_T_max 0.969 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 180 _diffrn_reflns_number 52898 _reflns_number_total 21019 _diffrn_reflns_av_R_equivalents 0.15 _diffrn_reflns_theta_min 1.346 _diffrn_reflns_theta_max 22.488 _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 17.766 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -0.92 _refine_diff_density_max 1.18 _refine_ls_number_reflns 7819 _refine_ls_number_restraints 334 _refine_ls_number_parameters 1031 _refine_ls_wR_factor_ref 0.1594 _refine_ls_goodness_of_fit_ref 1.0098 _refine_ls_R_factor_all 0.2342 _refine_ls_wR_factor_all 0.2449 _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 7819 _refine_ls_R_factor_gt 0.1479 _refine_ls_wR_factor_gt 0.1594 _refine_ls_shift/su_max 0.039893 _refine_ls_structure_factor_coef F _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: 3.59 1.05 2.06 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, 1997-2001 Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Spek,A. L. 1998, PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands, Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Sluis, P. v.d. & Spek, A. L. Acta Crystallogr. 1990, A46, 194. Sortav (Blessing 1995) 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 trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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 Zn1 Zn 0.04152(16) 0.19276(12) 0.32409(10) 0.0761 1.0000 Uani . . . . . . N1 N 0.0646(11) 0.1142(9) 0.2779(7) 0.0779 1.0000 Uani . . . . . . N2 N 0.1506(11) 0.2117(8) 0.3786(6) 0.0681 1.0000 Uani . . . . . . N3 N 0.0093(14) 0.2671(8) 0.3740(7) 0.0768 1.0000 Uani . . . . . . N4 N -0.0661(10) 0.1696(9) 0.2704(7) 0.0716 1.0000 Uani . . . . . . C1 C 0.0171(13) 0.0682(11) 0.2323(8) 0.0682 1.0000 Uani . . . . . . C2 C 0.0586(14) 0.0174(10) 0.2163(8) 0.0742 1.0000 Uani . . . . . . C3 C 0.1312(14) 0.0374(12) 0.2500(10) 0.0920 1.0000 Uani . . . . . . C4 C 0.1318(14) 0.0951(11) 0.2882(8) 0.0759 1.0000 Uani . . . . . . C5 C 0.1986(14) 0.1251(11) 0.3279(11) 0.0914 1.0000 Uani . . . . . . C6 C 0.2068(14) 0.1808(13) 0.3705(10) 0.0877 1.0000 Uani . . . . . . C7 C 0.2756(18) 0.2124(15) 0.4151(13) 0.1176 1.0000 Uani . . . . . . C8 C 0.2549(17) 0.2566(12) 0.4471(9) 0.0928 1.0000 Uani . . . . . . C9 C 0.1733(17) 0.2598(12) 0.4268(10) 0.0880 1.0000 Uani . . . . . . C10 C 0.1333(17) 0.3046(11) 0.4466(8) 0.0780 1.0000 Uani . . . . . . C11 C 0.0575(18) 0.3049(10) 0.4221(10) 0.0953 1.0000 Uani . . . . . . C12 C 0.010(2) 0.3500(13) 0.4416(11) 0.1203 1.0000 Uani . . . . . . C13 C -0.056(2) 0.3366(14) 0.4051(13) 0.1209 1.0000 Uani . . . . . . C14 C -0.0582(19) 0.2845(13) 0.3601(13) 0.0967 1.0000 Uani . . . . . . C15 C -0.1171(19) 0.2566(13) 0.3175(10) 0.0988 1.0000 Uani . . . . . . C16 C -0.1225(15) 0.2040(10) 0.2722(9) 0.0766 1.0000 Uani . . . . . . C17 C -0.1889(16) 0.1774(15) 0.2286(9) 0.1007 1.0000 Uani . . . . . . C18 C -0.1746(14) 0.1222(11) 0.1979(8) 0.0761 1.0000 Uani . . . . . . C19 C -0.0959(15) 0.1176(12) 0.2266(8) 0.0739 1.0000 Uani . . . . . . C20 C -0.0582(13) 0.0710(9) 0.2098(8) 0.0627 1.0000 Uani . . . . . . C32 C -0.175(2) 0.0414(17) 0.4070(14) 0.1669 1.0000 Uani . U . . . . C33 C -0.128(2) 0.1154(17) 0.4143(14) 0.1679 1.0000 Uani . U . . . . C34 C -0.077(2) 0.1453(16) 0.4626(14) 0.1686 1.0000 Uani . U . . . . C35 C -0.061(2) 0.1019(17) 0.5006(13) 0.1683 1.0000 Uani . U . . . . C36 C -0.088(3) -0.0085(18) 0.5366(14) 0.1671 1.0000 Uani . U . . . . C37 C -0.138(2) -0.0807(18) 0.5255(14) 0.1672 1.0000 Uani . U . . . . C38 C -0.187(2) -0.1132(17) 0.4783(14) 0.1680 1.0000 Uani . U . . . . C39 C -0.202(2) -0.0706(17) 0.4420(13) 0.1680 1.0000 Uani . U . . . . C40 C -0.168(2) 0.0001(18) 0.4458(13) 0.1667 1.0000 Uani . U . . . . C41 C -0.106(2) 0.0310(17) 0.4938(13) 0.1672 1.0000 Uani . U . . . . S1 S -0.3459(6) -0.1948(5) 0.1128(4) 0.180(3) 1.0000 Uiso D U . . . . S2 S -0.3812(7) -0.1166(6) 0.1426(5) 0.198(3) 1.0000 Uiso D U . . . . O1 O -0.2886(16) -0.0729(15) 0.2575(10) 0.194(7) 1.0000 Uiso D U . . . . O2 O -0.2337(15) 0.0090(13) 0.3632(11) 0.177(6) 1.0000 Uiso D U . . . . O3 O -0.0300(16) 0.0236(13) 0.5775(11) 0.184(6) 1.0000 Uiso D U . . . . O4 O 0.0379(17) 0.0744(16) 0.6917(11) 0.212(6) 1.0000 Uiso D U . . . . C21 C -0.1032(11) 0.0151(10) 0.1599(8) 0.071(5) 1.0000 Uiso . . . . . . C22 C -0.0979(12) 0.0282(10) 0.1084(8) 0.078(6) 1.0000 Uiso . . . . . . C23 C -0.1353(12) -0.0243(11) 0.0645(8) 0.080(6) 1.0000 Uiso . . . . . . C24 C -0.1806(13) -0.0880(12) 0.0720(9) 0.092(6) 1.0000 Uiso . . . . . . C25 C -0.1921(13) -0.1052(11) 0.1216(9) 0.089(6) 1.0000 Uiso . . . . . . C26 C -0.1551(13) -0.0507(12) 0.1690(9) 0.092(6) 1.0000 Uiso . . . . . . C27 C -0.2372(12) -0.1778(19) 0.1359(14) 0.173(5) 1.0000 Uiso D U . . . . C28 C -0.418(2) -0.136(2) 0.2051(11) 0.201(5) 1.0000 Uiso D U . . . . C29 C -0.348(2) -0.144(2) 0.2483(16) 0.204(7) 1.0000 Uiso D U . . . . C30 C -0.313(2) -0.0140(17) 0.2729(15) 0.187(6) 1.0000 Uiso D U . . . . C31 C -0.247(2) 0.0429(18) 0.3171(13) 0.181(6) 1.0000 Uiso D U . . . . C42 C -0.013(2) -0.0156(19) 0.6200(14) 0.191(6) 1.0000 Uiso D U . . . . C43 C 0.064(2) 0.026(2) 0.6616(15) 0.200(6) 1.0000 Uiso D U . . . . C44 C 0.019(3) 0.132(2) 0.6712(18) 0.224(5) 1.0000 Uiso D U . . . . C46 C 0.172(3) 0.3428(19) 0.6474(19) 0.229(6) 1.0000 Uiso D U . . . . C47 C 0.1974(16) 0.3728(15) 0.6019(11) 0.114(8) 1.0000 Uiso . . . . . . C48 C 0.1573(17) 0.3240(15) 0.5475(12) 0.128(9) 1.0000 Uiso . . . . . . C49 C 0.1710(15) 0.3479(14) 0.4988(11) 0.110(8) 1.0000 Uiso . . . . . . C50 C 0.2239(16) 0.4180(15) 0.5010(11) 0.122(8) 1.0000 Uiso . . . . . . C51 C 0.2543(19) 0.4587(18) 0.5541(15) 0.154(11) 1.0000 Uiso . . . . . . C52 C 0.2432(18) 0.4305(17) 0.5967(12) 0.129(9) 1.0000 Uiso . . . . . . C53 C 0.0259(18) 0.4016(16) 0.4944(12) 0.147(10) 1.0000 Uiso . . . . . . C54 C -0.2337(13) 0.0814(11) 0.1477(9) 0.086(6) 1.0000 Uiso . . . . . . C55 C 0.0315(14) -0.0462(12) 0.1722(9) 0.098(7) 1.0000 Uiso . . . . . . C56 C 0.3194(18) 0.3016(16) 0.4985(12) 0.146(10) 1.0000 Uiso . . . . . . C57 C -0.1341(11) 0.3666(12) 0.4127(10) 0.345(6) 1.0000 Uiso D U . . . . C58 C -0.2075(10) 0.3161(12) 0.4297(9) 0.352(5) 1.0000 Uiso D U . . . . C59 C -0.2827(10) 0.3431(11) 0.4206(8) 0.363(5) 1.0000 Uiso D U . . . . C60 C -0.3433(10) 0.3023(11) 0.3683(8) 0.371(5) 1.0000 Uiso D U . . . . C61 C -0.4183(11) 0.3297(11) 0.3588(8) 0.375(6) 1.0000 Uiso D U . . . . C62 C -0.4822(12) 0.2836(13) 0.3094(9) 0.378(6) 1.0000 Uiso D U . . . . C63 C -0.2568(8) 0.2072(7) 0.2175(6) 0.216(4) 1.0000 Uiso D U . . . . C64 C -0.3233(7) 0.1714(7) 0.2476(6) 0.220(3) 1.0000 Uiso D U . . . . C65 C -0.3947(7) 0.2032(7) 0.2395(6) 0.225(3) 1.0000 Uiso D U . . . . C66 C -0.4567(7) 0.1692(7) 0.2741(6) 0.233(3) 1.0000 Uiso D U . . . . C67 C -0.5415(7) 0.1367(7) 0.2371(6) 0.243(3) 1.0000 Uiso D U . . . . C68 C -0.5740(8) 0.1991(8) 0.2230(7) 0.249(4) 1.0000 Uiso D U . . . . C69 C 0.1921(17) -0.0106(17) 0.2559(14) 0.319(10) 1.0000 Uiso D U . . . . C70 C 0.2487(17) 0.0150(15) 0.2159(11) 0.325(10) 1.0000 Uiso D U . . . . C71 C 0.3334(16) 0.0052(14) 0.2356(10) 0.332(10) 1.0000 Uiso D U . . . . C72 C 0.3874(16) 0.0230(13) 0.1920(11) 0.338(10) 1.0000 Uiso D U . . . . C73 C 0.4248(17) -0.0380(14) 0.1810(11) 0.341(10) 1.0000 Uiso D U . . . . C74 C 0.5014(17) -0.0108(16) 0.1557(14) 0.342(10) 1.0000 Uiso D U . . . . C75 C 0.3573(15) 0.1981(12) 0.4133(11) 0.275(7) 1.0000 Uiso D U . . . . C76 C 0.3632(14) 0.1450(11) 0.4525(9) 0.281(7) 1.0000 Uiso D U . . . . C77 C 0.3032(13) 0.0716(11) 0.4322(9) 0.292(7) 1.0000 Uiso D U . . . . C78 C 0.3398(13) 0.0133(11) 0.4524(10) 0.302(7) 1.0000 Uiso D U . . . . C79 C 0.2702(15) -0.0504(11) 0.4608(9) 0.309(7) 1.0000 Uiso D U . . . . C80 C 0.2314(17) -0.1011(12) 0.4076(10) 0.312(8) 1.0000 Uiso D U . . . . Zn101 Zn -0.03932(13) 0.30083(12) 0.17343(10) 0.0633 1.0000 Uani . . . . . . N101 N -0.0343(10) 0.3777(8) 0.2371(7) 0.0634 1.0000 Uani . . . . . . N102 N 0.0739(10) 0.2979(9) 0.2058(7) 0.0723 1.0000 Uani . . . . . . N103 N -0.0378(9) 0.2317(7) 0.1061(7) 0.0659 1.0000 Uani . . . . . . N104 N -0.1465(10) 0.3081(8) 0.1398(6) 0.0780 1.0000 Uani . . . . . . C101 C -0.0903(14) 0.4094(9) 0.2407(8) 0.0734 1.0000 Uani . . . . . . C102 C -0.0627(17) 0.4593(12) 0.2916(10) 0.0964 1.0000 Uani . . . . . . C103 C 0.0102(15) 0.4533(12) 0.3145(9) 0.0968 1.0000 Uani . . . . . . C104 C 0.0264(14) 0.3992(11) 0.2794(8) 0.0763 1.0000 Uani . . . . . . C105 C 0.0947(14) 0.3777(12) 0.2914(8) 0.0709 1.0000 Uani . . . . . . C106 C 0.1164(14) 0.3303(12) 0.2568(10) 0.0742 1.0000 Uani . . . . . . C107 C 0.1886(13) 0.3101(11) 0.2671(11) 0.0849 1.0000 Uani . . . . . . C108 C 0.1894(12) 0.2656(11) 0.2244(9) 0.0661 1.0000 Uani . . . . . . C109 C 0.1184(13) 0.2599(11) 0.1890(9) 0.0654 1.0000 Uani . . . . . . C110 C 0.0972(12) 0.2177(10) 0.1318(10) 0.0714 1.0000 Uani . . . . . . C111 C 0.0257(12) 0.2087(10) 0.0975(10) 0.0810 1.0000 Uani . . . . . . C112 C 0.0013(12) 0.1709(9) 0.0390(8) 0.0672 1.0000 Uani . . . . . . C113 C -0.0747(12) 0.1665(10) 0.0215(8) 0.0761 1.0000 Uani . . . . . . C114 C -0.0986(11) 0.2099(9) 0.0653(8) 0.0546 1.0000 Uani . . . . . . C115 C -0.1724(11) 0.2187(10) 0.0576(8) 0.0674 1.0000 Uani . . . . . . C116 C -0.1988(12) 0.2655(10) 0.0928(9) 0.0661 1.0000 Uani . . . . . . C117 C -0.2745(10) 0.2779(10) 0.0835(8) 0.0586 1.0000 Uani . . . . . . C118 C -0.2729(10) 0.3314(10) 0.1212(9) 0.0655 1.0000 Uani . . . . . . C119 C -0.1924(12) 0.3507(10) 0.1582(9) 0.0712 1.0000 Uani . . . . . . C120 C -0.1681(11) 0.3979(10) 0.2053(8) 0.0727 1.0000 Uani . . . . . . C132 C 0.0545(16) 0.5930(13) 0.0288(10) 0.1079 1.0000 Uani . U . . . . C133 C 0.1173(17) 0.6161(13) 0.0025(10) 0.1077 1.0000 Uani . U . . . . C134 C 0.1910(17) 0.6126(13) 0.0157(11) 0.1074 1.0000 Uani . U . . . . C135 C 0.2048(15) 0.5817(13) 0.0614(10) 0.1063 1.0000 Uani . U . . . . C136 C 0.1555(15) 0.5194(12) 0.1353(10) 0.1018 1.0000 Uani . U . . . . C137 C 0.0985(15) 0.4912(12) 0.1646(10) 0.1023 1.0000 Uani . U . . . . C138 C 0.0188(15) 0.4995(12) 0.1449(10) 0.1033 1.0000 Uani . U . . . . C139 C 0.0066(15) 0.5323(12) 0.1011(10) 0.1032 1.0000 Uani . U . . . . C140 C 0.0664(15) 0.5599(12) 0.0737(10) 0.1026 1.0000 Uani . U . . . . C141 C 0.1415(16) 0.5519(12) 0.0872(10) 0.1030 1.0000 Uani . U . . . . S101 S -0.3132(8) 0.5309(6) 0.0665(5) 0.205(3) 1.0000 Uiso D U . . . . S102 S -0.3307(8) 0.6018(6) 0.1194(5) 0.205(4) 1.0000 Uiso D U . . . . S103 S 0.4440(4) 0.2661(4) 0.0934(3) 0.115(2) 1.0000 Uiso D U . . . . S104 S 0.4379(5) 0.3260(4) 0.1615(3) 0.124(2) 1.0000 Uiso D U . . . . O101 O -0.1487(14) 0.6624(12) -0.0008(9) 0.166(5) 1.0000 Uiso D U . . . . O102 O -0.0232(12) 0.5994(10) 0.0150(8) 0.133(5) 1.0000 Uiso D U . . . . O103 O 0.2351(11) 0.5158(9) 0.1504(7) 0.125(4) 1.0000 Uiso D U . . . . C121 C -0.2191(11) 0.4428(10) 0.2151(7) 0.069(5) 1.0000 Uiso . . . . . . C122 C -0.2768(13) 0.4231(11) 0.2493(9) 0.092(6) 1.0000 Uiso . . . . . . C123 C -0.3337(14) 0.4592(13) 0.2582(10) 0.106(7) 1.0000 Uiso . . . . . . C124 C -0.3227(13) 0.5185(12) 0.2325(9) 0.093(7) 1.0000 Uiso . . . . . . C125 C -0.2638(13) 0.5431(11) 0.2061(8) 0.085(6) 1.0000 Uiso . . . . . . C126 C -0.2107(12) 0.5053(10) 0.1956(8) 0.077(6) 1.0000 Uiso . . . . . . C127 C -0.255(2) 0.607(2) 0.1791(12) 0.199(6) 1.0000 Uiso D U . . . . C128 C -0.2144(15) 0.5784(18) 0.0533(15) 0.194(5) 1.0000 Uiso D U . . . . C129 C -0.2228(18) 0.6298(18) 0.0121(14) 0.180(5) 1.0000 Uiso D U . . . . C130 C -0.1294(17) 0.6246(16) -0.0440(12) 0.154(5) 1.0000 Uiso D U . . . . C131 C -0.0373(16) 0.6335(15) -0.0311(11) 0.142(5) 1.0000 Uiso D U . . . . C146 C 0.3452(11) 0.2431(13) 0.0492(9) 0.111(4) 1.0000 Uiso D U . . . . C147 C 0.2768(12) 0.1973(10) 0.0733(8) 0.075(5) 1.0000 Uiso . . . . . . C148 C 0.2195(11) 0.2274(9) 0.0920(7) 0.065(5) 1.0000 Uiso . . . . . . C149 C 0.1559(11) 0.1887(9) 0.1159(7) 0.065(5) 1.0000 Uiso . . . . . . C150 C 0.1499(12) 0.1186(11) 0.1177(8) 0.086(6) 1.0000 Uiso . . . . . . C151 C 0.2690(14) 0.1270(12) 0.0787(9) 0.096(7) 1.0000 Uiso . . . . . . C152 C 0.2078(14) 0.0868(12) 0.1001(9) 0.099(7) 1.0000 Uiso . . . . . . C153 C 0.2578(15) 0.2328(12) 0.2260(9) 0.103(7) 1.0000 Uiso . . . . . . C154 C -0.3442(13) 0.3586(11) 0.1233(9) 0.094(7) 1.0000 Uiso . . . . . . C155 C 0.0512(12) 0.1374(11) 0.0081(8) 0.084(6) 1.0000 Uiso . . . . . . C156 C -0.0980(17) 0.5159(15) 0.3169(11) 0.131(9) 1.0000 Uiso . . . . . . C157 C -0.1282(11) 0.1340(12) -0.0325(10) 0.134(6) 1.0000 Uiso D U . . . . C158 C -0.1347(10) 0.1854(12) -0.0728(9) 0.143(5) 1.0000 Uiso D U . . . . C159 C -0.0552(10) 0.2161(11) -0.0927(8) 0.156(5) 1.0000 Uiso D U . . . . C160 C -0.0688(10) 0.2577(11) -0.1406(8) 0.165(5) 1.0000 Uiso D U . . . . C161 C 0.0124(11) 0.2928(11) -0.1579(8) 0.171(6) 1.0000 Uiso D U . . . . C162 C -0.0035(12) 0.3283(13) -0.2095(9) 0.175(6) 1.0000 Uiso D U . . . . C163 C -0.3442(8) 0.2402(7) 0.0358(6) 0.071(4) 1.0000 Uiso D U . . . . C164 C -0.4028(7) 0.1776(7) 0.0544(6) 0.072(3) 1.0000 Uiso D U . . . . C165 C -0.4788(7) 0.1417(7) 0.0102(6) 0.075(3) 1.0000 Uiso D U . . . . C166 C -0.5367(7) 0.0797(7) 0.0299(6) 0.079(3) 1.0000 Uiso D U . . . . C167 C -0.6125(7) 0.0432(7) -0.0144(6) 0.086(3) 1.0000 Uiso D U . . . . C168 C -0.6680(8) -0.0207(8) 0.0036(7) 0.091(4) 1.0000 Uiso D U . . . . C169 C 0.0625(17) 0.4948(17) 0.3661(14) 0.302(10) 1.0000 Uiso D U . . . . C170 C 0.1300(17) 0.5568(15) 0.3526(11) 0.308(10) 1.0000 Uiso D U . . . . C171 C 0.2043(16) 0.5771(14) 0.3997(10) 0.317(10) 1.0000 Uiso D U . . . . C172 C 0.2701(16) 0.6420(13) 0.3902(11) 0.324(10) 1.0000 Uiso D U . . . . C173 C 0.3491(17) 0.6563(14) 0.4335(11) 0.328(10) 1.0000 Uiso D U . . . . C174 C 0.4003(17) 0.7341(16) 0.4400(14) 0.330(10) 1.0000 Uiso D U . . . . C175 C 0.2489(15) 0.3396(12) 0.3216(11) 0.203(7) 1.0000 Uiso D U . . . . C176 C 0.3168(14) 0.4095(11) 0.3188(9) 0.210(7) 1.0000 Uiso D U . . . . C177 C 0.3742(13) 0.4336(11) 0.3761(9) 0.222(7) 1.0000 Uiso D U . . . . C178 C 0.4443(13) 0.5011(11) 0.3760(10) 0.234(7) 1.0000 Uiso D U . . . . C179 C 0.4915(15) 0.5315(11) 0.4354(9) 0.242(7) 1.0000 Uiso D U . . . . C180 C 0.5210(17) 0.4751(12) 0.4624(10) 0.246(8) 1.0000 Uiso D U . . . . S30 S 0.2337(12) 0.2878(10) 0.6703(8) 0.234(5) 0.7288 Uiso D U . 2 1 . S40 S 0.1677(12) 0.2314(10) 0.7203(8) 0.236(5) 0.7288 Uiso D U . 2 1 . C450 C 0.0617(18) 0.191(3) 0.719(2) 0.231(6) 0.7288 Uiso D U . 2 1 . S31 S 0.179(3) 0.2546(19) 0.654(2) 0.227(6) 0.2712 Uiso D U . 2 2 . S41 S 0.101(3) 0.294(3) 0.688(2) 0.230(6) 0.2712 Uiso D U . 2 2 . C451 C 0.031(7) 0.208(2) 0.658(5) 0.227(6) 0.2712 Uiso D U . 2 2 . C921 C 0.248(3) 0.459(2) 0.177(2) 0.121(5) 0.4465 Uiso D U . 1 2 . C931 C 0.333(3) 0.448(3) 0.1774(18) 0.119(6) 0.4465 Uiso D U . 1 2 . C941 C 0.415(3) 0.434(3) 0.114(2) 0.118(5) 0.4465 Uiso D U . 1 2 . C951 C 0.460(6) 0.4168(19) 0.149(4) 0.121(5) 0.4465 Uiso D U . 1 2 . O1041 O 0.337(2) 0.4198(19) 0.1249(14) 0.117(6) 0.4465 Uiso D U . 1 2 . C920 C 0.258(2) 0.502(3) 0.2035(12) 0.123(5) 0.5535 Uiso D U . 1 1 . C930 C 0.350(2) 0.514(2) 0.2070(17) 0.123(5) 0.5535 Uiso D U . 1 1 . C940 C 0.448(2) 0.470(2) 0.1754(19) 0.123(5) 0.5535 Uiso D U . 1 1 . C950 C 0.473(5) 0.4129(15) 0.142(3) 0.123(5) 0.5535 Uiso D U . 1 1 . O1040 O 0.3656(19) 0.4639(17) 0.1705(13) 0.123(5) 0.5535 Uiso D U . 1 1 . H51 H 0.2458 0.1066 0.3273 0.1074 1.0000 Uiso . . . . . . H151 H -0.1651 0.2743 0.3164 0.1289 1.0000 Uiso . . . . . . H331 H -0.1323 0.1439 0.3841 0.1988 1.0000 Uiso . . . . . . H341 H -0.0516 0.1976 0.4709 0.1990 1.0000 Uiso . . . . . . H351 H -0.0168 0.1222 0.5332 0.1983 1.0000 Uiso . . . . . . H371 H -0.1359 -0.1095 0.5558 0.1976 1.0000 Uiso . . . . . . H381 H -0.2116 -0.1656 0.4705 0.1981 1.0000 Uiso . . . . . . H391 H -0.2436 -0.0941 0.4083 0.1981 1.0000 Uiso . . . . . . H221 H -0.0667 0.0761 0.1023 0.0937 1.0000 Uiso . . . . . . H231 H -0.1285 -0.0148 0.0270 0.0956 1.0000 Uiso . . . . . . H241 H -0.2073 -0.1245 0.0394 0.1100 1.0000 Uiso . . . . . . H261 H -0.1655 -0.0590 0.2060 0.1098 1.0000 Uiso . . . . . . H271 H -0.2251 -0.1770 0.1761 0.2075 1.0000 Uiso . . . . . . H272 H -0.2192 -0.2156 0.1175 0.2075 1.0000 Uiso . . . . . . H281 H -0.4638 -0.1813 0.1972 0.2406 1.0000 Uiso . . . . . . H282 H -0.4373 -0.0970 0.2196 0.2406 1.0000 Uiso . . . . . . H291 H -0.3677 -0.1567 0.2824 0.2449 1.0000 Uiso . . . . . . H292 H -0.3251 -0.1810 0.2339 0.2449 1.0000 Uiso . . . . . . H301 H -0.3634 -0.0302 0.2878 0.2245 1.0000 Uiso . . . . . . H302 H -0.3241 0.0085 0.2400 0.2245 1.0000 Uiso . . . . . . H311 H -0.2672 0.0836 0.3269 0.2174 1.0000 Uiso . . . . . . H312 H -0.1957 0.0601 0.3033 0.2174 1.0000 Uiso . . . . . . H421 H -0.0602 -0.0266 0.6392 0.2298 1.0000 Uiso . . . . . . H422 H -0.0063 -0.0606 0.6037 0.2298 1.0000 Uiso . . . . . . H431 H 0.0842 -0.0054 0.6851 0.2399 1.0000 Uiso . . . . . . H432 H 0.1085 0.0507 0.6430 0.2399 1.0000 Uiso . . . . . . H441 H -0.0283 0.1417 0.6843 0.2692 1.0000 Uiso . . . . . . H442 H 0.0089 0.1263 0.6306 0.2692 1.0000 Uiso . . . . . . H4501 H 0.0563 0.1710 0.7540 0.2775 0.7288 Uiso . . . 2 1 . H4502 H 0.0340 0.2287 0.7176 0.2775 0.7288 Uiso . . . 2 1 . H4551 H -0.0235 0.2146 0.6583 0.2725 0.2712 Uiso . . . 2 2 . H4552 H 0.0392 0.2037 0.6192 0.2725 0.2712 Uiso . . . 2 2 . H461 H 0.1775 0.3814 0.6775 0.2747 1.0000 Uiso . . . . . . H462 H 0.1137 0.3134 0.6368 0.2747 1.0000 Uiso . . . . . . H481 H 0.1215 0.2751 0.5472 0.1540 1.0000 Uiso . . . . . . H501 H 0.2387 0.4373 0.4675 0.1464 1.0000 Uiso . . . . . . H511 H 0.2847 0.5099 0.5577 0.1853 1.0000 Uiso . . . . . . H521 H 0.2768 0.4597 0.6314 0.1545 1.0000 Uiso . . . . . . H531 H -0.0192 0.4231 0.4936 0.1759 1.0000 Uiso . . . . . . H532 H 0.0288 0.3756 0.5262 0.1759 1.0000 Uiso . . . . . . H533 H 0.0783 0.4397 0.4975 0.1759 1.0000 Uiso . . . . . . H541 H -0.2130 0.0441 0.1314 0.1034 1.0000 Uiso . . . . . . H542 H -0.2873 0.0589 0.1574 0.1034 1.0000 Uiso . . . . . . H543 H -0.2402 0.1142 0.1209 0.1034 1.0000 Uiso . . . . . . H551 H 0.0754 -0.0691 0.1727 0.1179 1.0000 Uiso . . . . . . H552 H -0.0185 -0.0807 0.1789 0.1179 1.0000 Uiso . . . . . . H553 H 0.0197 -0.0308 0.1360 0.1179 1.0000 Uiso . . . . . . H561 H 0.2949 0.3329 0.5189 0.1751 1.0000 Uiso . . . . . . H562 H 0.3359 0.2692 0.5226 0.1751 1.0000 Uiso . . . . . . H563 H 0.3680 0.3311 0.4864 0.1751 1.0000 Uiso . . . . . . H571 H -0.1131 0.4094 0.4410 0.4136 1.0000 Uiso . . . . . . H572 H -0.1541 0.3802 0.3772 0.4136 1.0000 Uiso . . . . . . H581 H -0.1931 0.3124 0.4690 0.4223 1.0000 Uiso . . . . . . H582 H -0.2211 0.2685 0.4076 0.4223 1.0000 Uiso . . . . . . H591 H -0.3102 0.3363 0.4524 0.4351 1.0000 Uiso . . . . . . H592 H -0.2646 0.3944 0.4173 0.4351 1.0000 Uiso . . . . . . H601 H -0.3617 0.2511 0.3718 0.4448 1.0000 Uiso . . . . . . H602 H -0.3156 0.3088 0.3366 0.4448 1.0000 Uiso . . . . . . H611 H -0.4431 0.3276 0.3920 0.4501 1.0000 Uiso . . . . . . H612 H -0.4008 0.3796 0.3517 0.4501 1.0000 Uiso . . . . . . H621 H -0.5300 0.3018 0.3038 0.4531 1.0000 Uiso . . . . . . H622 H -0.5001 0.2336 0.3164 0.4531 1.0000 Uiso . . . . . . H623 H -0.4577 0.2856 0.2761 0.4531 1.0000 Uiso . . . . . . H631 H -0.2373 0.2591 0.2305 0.2597 1.0000 Uiso . . . . . . H632 H -0.2789 0.1984 0.1776 0.2597 1.0000 Uiso . . . . . . H641 H -0.2998 0.1783 0.2872 0.2635 1.0000 Uiso . . . . . . H642 H -0.3440 0.1199 0.2333 0.2635 1.0000 Uiso . . . . . . H651 H -0.3740 0.2553 0.2514 0.2705 1.0000 Uiso . . . . . . H652 H -0.4214 0.1932 0.2003 0.2705 1.0000 Uiso . . . . . . H661 H -0.4591 0.2059 0.3030 0.2798 1.0000 Uiso . . . . . . H662 H -0.4397 0.1313 0.2912 0.2798 1.0000 Uiso . . . . . . H671 H -0.5788 0.1051 0.2567 0.2917 1.0000 Uiso . . . . . . H672 H -0.5370 0.1091 0.2031 0.2917 1.0000 Uiso . . . . . . H681 H -0.6288 0.1801 0.1990 0.2984 1.0000 Uiso . . . . . . H682 H -0.5779 0.2266 0.2572 0.2984 1.0000 Uiso . . . . . . H683 H -0.5361 0.2306 0.2036 0.2984 1.0000 Uiso . . . . . . H691 H 0.2234 -0.0023 0.2939 0.3830 1.0000 Uiso . . . . . . H692 H 0.1615 -0.0619 0.2453 0.3830 1.0000 Uiso . . . . . . H701 H 0.2555 0.0661 0.2140 0.3902 1.0000 Uiso . . . . . . H702 H 0.2243 -0.0130 0.1791 0.3902 1.0000 Uiso . . . . . . H711 H 0.3605 0.0374 0.2705 0.3990 1.0000 Uiso . . . . . . H712 H 0.3260 -0.0448 0.2416 0.3990 1.0000 Uiso . . . . . . H721 H 0.4318 0.0682 0.2057 0.4056 1.0000 Uiso . . . . . . H722 H 0.3536 0.0279 0.1577 0.4056 1.0000 Uiso . . . . . . H731 H 0.4403 -0.0550 0.2159 0.4095 1.0000 Uiso . . . . . . H732 H 0.3840 -0.0777 0.1551 0.4095 1.0000 Uiso . . . . . . H741 H 0.5251 -0.0501 0.1487 0.4109 1.0000 Uiso . . . . . . H742 H 0.5423 0.0288 0.1815 0.4109 1.0000 Uiso . . . . . . H743 H 0.4860 0.0061 0.1208 0.4109 1.0000 Uiso . . . . . . H751 H 0.4031 0.2428 0.4253 0.3295 1.0000 Uiso . . . . . . H752 H 0.3584 0.1779 0.3757 0.3295 1.0000 Uiso . . . . . . H761 H 0.3524 0.1631 0.4880 0.3371 1.0000 Uiso . . . . . . H762 H 0.4193 0.1410 0.4578 0.3371 1.0000 Uiso . . . . . . H771 H 0.2523 0.0681 0.4463 0.3504 1.0000 Uiso . . . . . . H772 H 0.2908 0.0640 0.3916 0.3504 1.0000 Uiso . . . . . . H781 H 0.3788 0.0330 0.4875 0.3627 1.0000 Uiso . . . . . . H782 H 0.3685 -0.0024 0.4247 0.3627 1.0000 Uiso . . . . . . H791 H 0.2925 -0.0764 0.4882 0.3703 1.0000 Uiso . . . . . . H792 H 0.2279 -0.0327 0.4744 0.3703 1.0000 Uiso . . . . . . H801 H 0.1870 -0.1415 0.4143 0.3740 1.0000 Uiso . . . . . . H802 H 0.2733 -0.1192 0.3938 0.3740 1.0000 Uiso . . . . . . H803 H 0.2087 -0.0755 0.3800 0.3740 1.0000 Uiso . . . . . . H1051 H 0.1313 0.3975 0.3275 0.0832 1.0000 Uiso . . . . . . H1151 H -0.2125 0.1906 0.0247 0.0700 1.0000 Uiso . . . . . . H1331 H 0.1056 0.6382 -0.0306 0.1291 1.0000 Uiso . . . . . . H1341 H 0.2339 0.6309 -0.0057 0.1291 1.0000 Uiso . . . . . . H1351 H 0.2607 0.5806 0.0761 0.1281 1.0000 Uiso . . . . . . H1371 H 0.1099 0.4671 0.1966 0.1255 1.0000 Uiso . . . . . . H1381 H -0.0269 0.4807 0.1639 0.1264 1.0000 Uiso . . . . . . H1391 H -0.0486 0.5364 0.0883 0.1258 1.0000 Uiso . . . . . . H1221 H -0.2771 0.3812 0.2681 0.1098 1.0000 Uiso . . . . . . H1231 H -0.3763 0.4438 0.2803 0.1268 1.0000 Uiso . . . . . . H1241 H -0.3630 0.5451 0.2341 0.1114 1.0000 Uiso . . . . . . H1261 H -0.1677 0.5235 0.1743 0.0925 1.0000 Uiso . . . . . . H1271 H -0.2558 0.6465 0.2066 0.2394 1.0000 Uiso . . . . . . H1272 H -0.2008 0.6193 0.1680 0.2394 1.0000 Uiso . . . . . . H1281 H -0.1791 0.6059 0.0882 0.2332 1.0000 Uiso . . . . . . H1282 H -0.1891 0.5438 0.0383 0.2332 1.0000 Uiso . . . . . . H1291 H -0.2444 0.6666 0.0283 0.2157 1.0000 Uiso . . . . . . H1292 H -0.2612 0.6029 -0.0217 0.2157 1.0000 Uiso . . . . . . H1301 H -0.1430 0.6435 -0.0784 0.1847 1.0000 Uiso . . . . . . H1302 H -0.1608 0.5736 -0.0481 0.1847 1.0000 Uiso . . . . . . H1311 H -0.0057 0.6847 -0.0227 0.1708 1.0000 Uiso . . . . . . H1312 H -0.0208 0.6111 -0.0628 0.1708 1.0000 Uiso . . . . . . H1461 H 0.3325 0.2876 0.0423 0.1334 1.0000 Uiso . . . . . . H1462 H 0.3475 0.2166 0.0140 0.1334 1.0000 Uiso . . . . . . H1481 H 0.2242 0.2777 0.0881 0.0783 1.0000 Uiso . . . . . . H1501 H 0.1037 0.0886 0.1318 0.1031 1.0000 Uiso . . . . . . H1511 H 0.3094 0.1054 0.0665 0.1149 1.0000 Uiso . . . . . . H1521 H 0.2033 0.0364 0.1035 0.1189 1.0000 Uiso . . . . . . H1531 H 0.2494 0.2010 0.1911 0.1233 1.0000 Uiso . . . . . . H1532 H 0.3106 0.2709 0.2312 0.1233 1.0000 Uiso . . . . . . H1533 H 0.2585 0.2049 0.2569 0.1233 1.0000 Uiso . . . . . . H1541 H -0.3298 0.3980 0.1542 0.1123 1.0000 Uiso . . . . . . H1542 H -0.3587 0.3762 0.0885 0.1123 1.0000 Uiso . . . . . . H1543 H -0.3913 0.3197 0.1287 0.1123 1.0000 Uiso . . . . . . H1551 H 0.0198 0.1166 -0.0293 0.1010 1.0000 Uiso . . . . . . H1552 H 0.1025 0.1740 0.0058 0.1010 1.0000 Uiso . . . . . . H1553 H 0.0644 0.0994 0.0273 0.1010 1.0000 Uiso . . . . . . H1561 H -0.0626 0.5403 0.3525 0.1571 1.0000 Uiso . . . . . . H1562 H -0.1001 0.5513 0.2916 0.1571 1.0000 Uiso . . . . . . H1563 H -0.1539 0.4924 0.3226 0.1571 1.0000 Uiso . . . . . . H1571 H -0.1838 0.1108 -0.0261 0.1607 1.0000 Uiso . . . . . . H1572 H -0.1065 0.0976 -0.0492 0.1607 1.0000 Uiso . . . . . . H1581 H -0.1499 0.2252 -0.0548 0.1710 1.0000 Uiso . . . . . . H1582 H -0.1779 0.1600 -0.1049 0.1710 1.0000 Uiso . . . . . . H1591 H -0.0143 0.2486 -0.0621 0.1866 1.0000 Uiso . . . . . . H1592 H -0.0347 0.1766 -0.1051 0.1866 1.0000 Uiso . . . . . . H1601 H -0.0930 0.2950 -0.1290 0.1983 1.0000 Uiso . . . . . . H1602 H -0.1067 0.2245 -0.1722 0.1983 1.0000 Uiso . . . . . . H1611 H 0.0485 0.3295 -0.1276 0.2055 1.0000 Uiso . . . . . . H1612 H 0.0392 0.2562 -0.1663 0.2055 1.0000 Uiso . . . . . . H1621 H 0.0492 0.3508 -0.2204 0.2100 1.0000 Uiso . . . . . . H1622 H -0.0302 0.3650 -0.2011 0.2100 1.0000 Uiso . . . . . . H1623 H -0.0395 0.2918 -0.2398 0.2100 1.0000 Uiso . . . . . . H1631 H -0.3737 0.2739 0.0237 0.0848 1.0000 Uiso . . . . . . H1632 H -0.3221 0.2225 0.0050 0.0848 1.0000 Uiso . . . . . . H1641 H -0.4199 0.1953 0.0877 0.0861 1.0000 Uiso . . . . . . H1642 H -0.3741 0.1422 0.0631 0.0861 1.0000 Uiso . . . . . . H1651 H -0.5076 0.1770 0.0012 0.0900 1.0000 Uiso . . . . . . H1652 H -0.4621 0.1235 -0.0230 0.0900 1.0000 Uiso . . . . . . H1661 H -0.5538 0.0980 0.0630 0.0949 1.0000 Uiso . . . . . . H1662 H -0.5077 0.0446 0.0392 0.0949 1.0000 Uiso . . . . . . H1671 H -0.6430 0.0776 -0.0222 0.1032 1.0000 Uiso . . . . . . H1672 H -0.5952 0.0273 -0.0481 0.1032 1.0000 Uiso . . . . . . H1681 H -0.7165 -0.0432 -0.0258 0.1092 1.0000 Uiso . . . . . . H1682 H -0.6858 -0.0052 0.0373 0.1092 1.0000 Uiso . . . . . . H1683 H -0.6380 -0.0555 0.0113 0.1092 1.0000 Uiso . . . . . . H1691 H 0.0291 0.5140 0.3885 0.3623 1.0000 Uiso . . . . . . H1692 H 0.0878 0.4637 0.3868 0.3623 1.0000 Uiso . . . . . . H1701 H 0.1096 0.5983 0.3484 0.3702 1.0000 Uiso . . . . . . H1702 H 0.1459 0.5417 0.3181 0.3702 1.0000 Uiso . . . . . . H1711 H 0.1870 0.5884 0.4346 0.3802 1.0000 Uiso . . . . . . H1712 H 0.2268 0.5366 0.4019 0.3802 1.0000 Uiso . . . . . . H1721 H 0.2501 0.6841 0.3929 0.3886 1.0000 Uiso . . . . . . H1722 H 0.2821 0.6331 0.3531 0.3886 1.0000 Uiso . . . . . . H1731 H 0.3344 0.6453 0.4691 0.3934 1.0000 Uiso . . . . . . H1732 H 0.3812 0.6256 0.4217 0.3934 1.0000 Uiso . . . . . . H1741 H 0.4506 0.7425 0.4678 0.3956 1.0000 Uiso . . . . . . H1742 H 0.3684 0.7650 0.4519 0.3956 1.0000 Uiso . . . . . . H1743 H 0.4152 0.7452 0.4044 0.3956 1.0000 Uiso . . . . . . H1751 H 0.2181 0.3496 0.3501 0.2434 1.0000 Uiso . . . . . . H1752 H 0.2753 0.3032 0.3319 0.2434 1.0000 Uiso . . . . . . H1761 H 0.2917 0.4470 0.3095 0.2518 1.0000 Uiso . . . . . . H1762 H 0.3484 0.4006 0.2907 0.2518 1.0000 Uiso . . . . . . H1771 H 0.3422 0.4434 0.4037 0.2667 1.0000 Uiso . . . . . . H1772 H 0.3973 0.3950 0.3856 0.2667 1.0000 Uiso . . . . . . H1781 H 0.4217 0.5371 0.3603 0.2811 1.0000 Uiso . . . . . . H1782 H 0.4822 0.4893 0.3534 0.2811 1.0000 Uiso . . . . . . H1791 H 0.5393 0.5727 0.4345 0.2902 1.0000 Uiso . . . . . . H1792 H 0.4548 0.5473 0.4569 0.2902 1.0000 Uiso . . . . . . H1801 H 0.5510 0.4955 0.5003 0.2948 1.0000 Uiso . . . . . . H1802 H 0.5579 0.4593 0.4410 0.2948 1.0000 Uiso . . . . . . H1803 H 0.4734 0.4339 0.4635 0.2948 1.0000 Uiso . . . . . . H9201 H 0.2476 0.5360 0.2313 0.1480 0.5535 Uiso . . . 1 1 . H9202 H 0.2293 0.4528 0.2080 0.1480 0.5535 Uiso . . . 1 1 . H9211 H 0.2423 0.4690 0.2159 0.1453 0.4465 Uiso . . . 1 2 . H9212 H 0.2057 0.4149 0.1589 0.1453 0.4465 Uiso . . . 1 2 . H9301 H 0.3757 0.5622 0.1985 0.1478 0.5535 Uiso . . . 1 1 . H9302 H 0.3750 0.5103 0.2448 0.1478 0.5535 Uiso . . . 1 1 . H9311 H 0.3763 0.4947 0.1888 0.1429 0.4465 Uiso . . . 1 2 . H9312 H 0.3416 0.4152 0.2035 0.1429 0.4465 Uiso . . . 1 1 . H9401 H 0.4748 0.5162 0.1651 0.1479 0.5535 Uiso . . . 1 1 . H9402 H 0.4686 0.4690 0.2145 0.1479 0.5535 Uiso . . . 1 1 . H9411 H 0.4375 0.4851 0.1118 0.1415 0.4465 Uiso . . . 1 2 . H9412 H 0.4125 0.4059 0.0777 0.1415 0.4465 Uiso . . . 1 2 . H9501 H 0.5334 0.4276 0.1470 0.1479 0.5535 Uiso . . . 1 1 . H9502 H 0.4496 0.4102 0.1024 0.1479 0.5535 Uiso . . . 1 1 . H9511 H 0.5148 0.4305 0.1401 0.1454 0.4465 Uiso . . . 1 2 . H9512 H 0.4602 0.4455 0.1841 0.1454 0.4465 Uiso . . . 1 2 . 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 Zn1 0.0914(18) 0.0561(15) 0.0703(17) -0.0069(12) 0.0111(14) 0.0132(13) N1 0.063(12) 0.086(13) 0.090(14) -0.001(11) 0.012(11) 0.036(11) N2 0.085(12) 0.050(10) 0.066(12) 0.001(9) 0.014(10) 0.019(10) N3 0.106(15) 0.045(10) 0.064(12) -0.003(9) 0.007(12) 0.007(11) N4 0.079(12) 0.067(11) 0.081(13) 0.004(10) 0.037(10) 0.032(10) C1 0.068(15) 0.072(14) 0.049(13) -0.009(11) -0.009(12) 0.014(12) C2 0.088(16) 0.056(13) 0.055(13) -0.020(10) -0.008(12) 0.006(12) C3 0.088(17) 0.092(17) 0.101(18) 0.004(15) 0.028(16) 0.034(14) C4 0.064(16) 0.076(14) 0.052(13) -0.028(12) -0.001(12) -0.016(13) C5 0.096(18) 0.060(14) 0.112(19) -0.013(14) 0.031(16) 0.017(13) C6 0.062(15) 0.092(18) 0.091(18) -0.001(15) -0.015(14) 0.016(14) C7 0.13(3) 0.09(2) 0.13(2) 0.000(18) 0.01(2) 0.043(19) C8 0.11(2) 0.063(15) 0.066(15) -0.007(12) -0.032(15) -0.003(14) C9 0.12(2) 0.068(16) 0.066(16) 0.007(14) 0.013(16) 0.011(15) C10 0.094(19) 0.068(15) 0.043(13) -0.017(11) -0.005(14) -0.004(14) C11 0.11(2) 0.040(13) 0.089(18) -0.006(13) -0.019(17) -0.023(14) C12 0.21(3) 0.073(17) 0.082(19) -0.031(15) 0.03(2) 0.06(2) C13 0.14(3) 0.10(2) 0.10(2) -0.032(18) 0.030(19) 0.033(19) C14 0.10(2) 0.084(18) 0.10(2) 0.004(16) 0.009(18) 0.029(17) C15 0.16(3) 0.095(18) 0.069(16) 0.001(15) 0.023(18) 0.083(18) C16 0.104(18) 0.057(13) 0.075(17) 0.013(12) 0.046(15) 0.018(13) C17 0.12(2) 0.14(2) 0.038(13) 0.025(15) -0.003(14) 0.039(18) C18 0.085(17) 0.079(15) 0.062(14) 0.002(12) 0.010(13) 0.025(13) C19 0.098(19) 0.067(15) 0.052(14) 0.006(12) 0.025(13) 0.011(14) C20 0.068(14) 0.033(10) 0.067(13) -0.016(9) -0.003(12) 0.001(10) C32 0.246(15) 0.121(11) 0.128(11) 0.061(10) 0.031(11) 0.036(11) C33 0.247(15) 0.121(10) 0.129(10) 0.059(10) 0.029(10) 0.036(11) C34 0.247(14) 0.121(10) 0.129(10) 0.058(9) 0.029(10) 0.034(10) C35 0.247(14) 0.122(9) 0.127(10) 0.059(9) 0.031(10) 0.031(10) C36 0.244(14) 0.123(10) 0.127(10) 0.061(9) 0.035(10) 0.031(10) C37 0.244(14) 0.124(10) 0.126(10) 0.063(9) 0.035(10) 0.030(10) C38 0.244(14) 0.124(10) 0.127(10) 0.061(9) 0.035(10) 0.029(10) C39 0.244(14) 0.124(10) 0.127(10) 0.061(9) 0.034(10) 0.029(10) C40 0.245(14) 0.122(10) 0.126(10) 0.061(9) 0.033(10) 0.031(10) C41 0.245(14) 0.122(9) 0.127(10) 0.060(8) 0.033(9) 0.031(10) Zn101 0.0485(13) 0.0599(15) 0.0717(16) -0.0046(12) 0.0089(11) 0.0073(11) N101 0.041(9) 0.057(10) 0.085(12) -0.006(9) 0.004(9) 0.013(9) N102 0.066(11) 0.069(11) 0.072(12) -0.011(9) 0.028(10) 0.004(10) N103 0.032(9) 0.050(9) 0.089(12) -0.015(9) 0.002(9) -0.015(8) N104 0.098(13) 0.052(10) 0.068(11) -0.029(9) 0.035(10) -0.001(10) C101 0.082(17) 0.044(11) 0.084(16) -0.013(11) 0.022(14) 0.007(12) C102 0.11(2) 0.081(16) 0.100(19) -0.023(14) 0.030(17) 0.038(15) C103 0.084(18) 0.091(17) 0.078(16) -0.032(14) -0.020(14) 0.002(14) C104 0.062(16) 0.059(13) 0.063(14) -0.014(11) -0.008(13) -0.033(12) C105 0.063(15) 0.081(15) 0.064(15) 0.017(12) -0.005(12) 0.021(13) C106 0.067(16) 0.072(15) 0.077(17) 0.028(14) 0.018(14) 0.003(13) C107 0.060(15) 0.046(13) 0.13(2) 0.013(14) -0.021(14) -0.001(11) C108 0.051(13) 0.058(13) 0.087(15) 0.014(12) 0.001(12) 0.018(11) C109 0.056(14) 0.072(14) 0.065(15) 0.007(12) 0.023(13) 0.008(12) C110 0.038(12) 0.079(14) 0.12(2) 0.046(14) 0.049(13) 0.030(11) C111 0.043(13) 0.067(13) 0.14(2) -0.007(13) 0.037(14) 0.032(11) C112 0.062(14) 0.067(13) 0.067(13) -0.027(10) 0.023(11) 0.016(10) C113 0.045(13) 0.077(14) 0.095(16) -0.025(12) 0.011(12) 0.014(11) C114 0.025(11) 0.045(11) 0.079(15) 0.012(10) 0.000(11) -0.007(9) C115 0.044(13) 0.059(13) 0.072(14) -0.006(11) -0.010(11) -0.011(10) C116 0.063(14) 0.045(11) 0.084(16) 0.010(12) 0.010(13) 0.008(11) C117 0.041(12) 0.053(12) 0.079(14) 0.001(11) 0.011(11) 0.012(10) C118 0.023(10) 0.062(13) 0.104(16) 0.008(12) 0.004(11) 0.006(9) C119 0.072(15) 0.050(12) 0.081(15) -0.005(12) 0.016(13) 0.007(11) C120 0.042(12) 0.083(14) 0.070(14) -0.031(12) -0.013(11) 0.008(11) C132 0.117(9) 0.098(8) 0.107(9) 0.029(8) 0.033(8) 0.018(8) C133 0.117(9) 0.099(8) 0.107(8) 0.032(7) 0.033(8) 0.020(8) C134 0.115(8) 0.099(7) 0.109(8) 0.033(6) 0.035(7) 0.020(7) C135 0.113(8) 0.099(7) 0.109(8) 0.034(6) 0.036(7) 0.021(6) C136 0.107(8) 0.097(7) 0.108(8) 0.038(6) 0.036(7) 0.026(6) C137 0.107(8) 0.099(7) 0.109(8) 0.040(6) 0.035(7) 0.026(7) C138 0.107(8) 0.099(7) 0.109(8) 0.039(6) 0.035(7) 0.025(7) C139 0.109(8) 0.097(7) 0.109(8) 0.038(6) 0.033(7) 0.025(7) C140 0.110(7) 0.095(7) 0.107(8) 0.037(6) 0.033(7) 0.024(6) C141 0.109(7) 0.096(6) 0.108(7) 0.037(5) 0.035(7) 0.024(6) _refine_ls_extinction_method None 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 Zn1 . N1 . 2.035(16) yes Zn1 . N2 . 2.088(17) yes Zn1 . N3 . 2.110(17) yes Zn1 . N4 . 2.049(17) yes N1 . C1 . 1.39(2) yes N1 . C4 . 1.33(2) yes N2 . C6 . 1.33(2) yes N2 . C9 . 1.40(3) yes N3 . C11 . 1.38(3) yes N3 . C14 . 1.33(3) yes N4 . C16 . 1.36(2) yes N4 . C19 . 1.37(2) yes C1 . C2 . 1.47(3) yes C1 . C20 . 1.37(2) yes C2 . C3 . 1.35(3) yes C2 . C55 . 1.52(3) yes C3 . C4 . 1.43(3) yes C3 . C69 . 1.62(4) yes C4 . C5 . 1.36(3) yes C5 . C6 . 1.43(3) yes C5 . H51 . 1.000 no C6 . C7 . 1.46(3) yes C7 . C8 . 1.30(3) yes C7 . C75 . 1.55(4) yes C8 . C9 . 1.46(3) yes C8 . C56 . 1.58(3) yes C9 . C10 . 1.39(3) yes C10 . C11 . 1.38(3) yes C10 . C49 . 1.45(3) yes C11 . C12 . 1.48(3) yes C12 . C13 . 1.31(4) yes C12 . C53 . 1.54(4) yes C13 . C14 . 1.45(3) yes C13 . C57 . 1.68(3) yes C14 . C15 . 1.32(3) yes C15 . C16 . 1.45(3) yes C15 . H151 . 1.000 no C16 . C17 . 1.41(3) yes C17 . C18 . 1.39(3) yes C17 . C63 . 1.48(3) yes C18 . C19 . 1.49(3) yes C18 . C54 . 1.50(3) yes C19 . C20 . 1.36(3) yes C20 . C21 . 1.54(2) yes C32 . C33 . 1.45(4) yes C32 . C40 . 1.35(4) yes C32 . O2 . 1.35(4) yes C33 . C34 . 1.36(4) yes C33 . H331 . 1.000 no C34 . C35 . 1.40(4) yes C34 . H341 . 1.000 no C35 . C41 . 1.39(4) yes C35 . H351 . 1.000 no C36 . C37 . 1.44(4) yes C36 . C41 . 1.44(4) yes C36 . O3 . 1.30(4) yes C37 . C38 . 1.34(4) yes C37 . H371 . 1.000 no C38 . C39 . 1.35(4) yes C38 . H381 . 1.000 no C39 . C40 . 1.36(4) yes C39 . H391 . 1.000 no C40 . C41 . 1.45(4) yes S1 . S2 . 1.963(12) yes S1 . C27 . 1.828(17) yes S2 . C28 . 1.831(18) yes O1 . C29 . 1.49(4) yes O1 . C30 . 1.402(18) yes O2 . C31 . 1.420(18) yes O3 . C42 . 1.428(18) yes O4 . C43 . 1.396(18) yes O4 . C44 . 1.402(18) yes C21 . C22 . 1.36(2) yes C21 . C26 . 1.43(3) yes C22 . C23 . 1.39(2) yes C22 . H221 . 1.000 no C23 . C24 . 1.35(3) yes C23 . H231 . 1.000 no C24 . C25 . 1.36(3) yes C24 . H241 . 1.000 no C25 . C26 . 1.47(3) yes C25 . C27 . 1.55(4) yes C26 . H261 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C28 . C29 . 1.556(18) yes C28 . H281 . 1.000 no C28 . H282 . 1.000 no C29 . H291 . 1.000 no C29 . H292 . 1.000 no C30 . C31 . 1.575(18) yes C30 . H301 . 1.000 no C30 . H302 . 1.000 no C31 . H311 . 1.000 no C31 . H312 . 1.000 no C42 . C43 . 1.550(18) yes C42 . H421 . 1.000 no C42 . H422 . 1.000 no C43 . H431 . 1.000 no C43 . H432 . 1.000 no C44 . C450 . 1.547(19) yes C44 . C451 . 1.56(2) yes C44 . H441 . 1.000 no C44 . H442 . 1.001 no C46 . C47 . 1.42(5) yes C46 . S30 . 1.824(18) yes C46 . S31 . 1.821(19) yes C46 . S41 . 1.85(6) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C47 . C48 . 1.54(3) yes C47 . C52 . 1.24(3) yes C48 . C49 . 1.39(3) yes C48 . H481 . 1.000 no C49 . C50 . 1.44(3) yes C50 . C51 . 1.44(4) yes C50 . H501 . 1.000 no C51 . C52 . 1.28(4) yes C51 . H511 . 1.000 no C52 . H521 . 1.000 no C53 . H531 . 1.000 no C53 . H532 . 1.000 no C53 . H533 . 1.000 no C54 . H541 . 1.000 no C54 . H542 . 1.000 no C54 . H543 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no C57 . C58 . 1.543(14) yes C57 . H571 . 1.000 no C57 . H572 . 1.000 no C58 . C59 . 1.553(15) yes C58 . H581 . 1.000 no C58 . H582 . 1.000 no C59 . C60 . 1.549(17) yes C59 . H591 . 1.000 no C59 . H592 . 1.000 no C60 . C61 . 1.557(16) yes C60 . H601 . 1.000 no C60 . H602 . 1.000 no C61 . C62 . 1.556(17) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . C64 . 1.535(12) yes C63 . H631 . 1.000 no C63 . H632 . 1.000 no C64 . C65 . 1.553(14) yes C64 . H641 . 1.000 no C64 . H642 . 1.000 no C65 . C66 . 1.548(12) yes C65 . H651 . 1.000 no C65 . H652 . 1.000 no C66 . C67 . 1.551(11) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C67 . C68 . 1.559(14) yes C67 . H671 . 1.000 no C67 . H672 . 1.000 no C68 . H681 . 1.000 no C68 . H682 . 1.000 no C68 . H683 . 1.000 no C69 . C70 . 1.547(16) yes C69 . H691 . 1.000 no C69 . H692 . 1.000 no C70 . C71 . 1.564(15) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C71 . C72 . 1.564(15) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C72 . C73 . 1.562(16) yes C72 . H721 . 1.000 no C72 . H722 . 1.000 no C73 . C74 . 1.559(16) yes C73 . H731 . 1.000 no C73 . H732 . 1.000 no C74 . H741 . 1.000 no C74 . H742 . 1.000 no C74 . H743 . 1.000 no C75 . C76 . 1.531(16) yes C75 . H751 . 1.000 no C75 . H752 . 1.000 no C76 . C77 . 1.529(12) yes C76 . H761 . 1.000 no C76 . H762 . 1.000 no C77 . C78 . 1.568(16) yes C77 . H771 . 1.000 no C77 . H772 . 1.000 no C78 . C79 . 1.553(16) yes C78 . H781 . 1.000 no C78 . H782 . 1.000 no C79 . C80 . 1.533(16) yes C79 . H791 . 1.000 no C79 . H792 . 1.000 no C80 . H801 . 1.000 no C80 . H802 . 1.000 no C80 . H803 . 1.001 no Zn101 . N101 . 2.086(16) yes Zn101 . N102 . 2.046(18) yes Zn101 . N103 . 2.093(15) yes Zn101 . N104 . 1.989(19) yes N101 . C101 . 1.32(2) yes N101 . C104 . 1.33(2) yes N102 . C106 . 1.38(2) yes N102 . C109 . 1.32(2) yes N103 . C111 . 1.36(2) yes N103 . C114 . 1.30(2) yes N104 . C116 . 1.41(2) yes N104 . C119 . 1.42(2) yes C101 . C102 . 1.47(3) yes C101 . C120 . 1.45(3) yes C102 . C103 . 1.36(3) yes C102 . C156 . 1.57(3) yes C103 . C104 . 1.45(3) yes C103 . C169 . 1.49(3) yes C104 . C105 . 1.38(3) yes C105 . C106 . 1.40(3) yes C105 . H1051 . 1.000 no C106 . C107 . 1.43(3) yes C107 . C108 . 1.33(3) yes C107 . C175 . 1.55(3) yes C108 . C109 . 1.38(2) yes C108 . C153 . 1.52(3) yes C109 . C110 . 1.53(3) yes C110 . C111 . 1.36(3) yes C110 . C149 . 1.41(2) yes C111 . C112 . 1.53(3) yes C112 . C113 . 1.31(2) yes C112 . C155 . 1.51(3) yes C113 . C114 . 1.52(2) yes C113 . C157 . 1.50(3) yes C114 . C115 . 1.34(2) yes C115 . C116 . 1.45(3) yes C115 . H1151 . 1.000 no C116 . C117 . 1.41(2) yes C117 . C118 . 1.35(2) yes C117 . C163 . 1.54(2) yes C118 . C119 . 1.49(2) yes C118 . C154 . 1.50(3) yes C119 . C120 . 1.37(2) yes C120 . C121 . 1.47(3) yes C132 . C133 . 1.37(3) yes C132 . C140 . 1.38(3) yes C132 . O102 . 1.40(3) yes C133 . C134 . 1.31(3) yes C133 . H1331 . 1.000 no C134 . C135 . 1.38(3) yes C134 . H1341 . 1.000 no C135 . C141 . 1.39(3) yes C135 . H1351 . 1.000 no C136 . C137 . 1.36(3) yes C136 . C141 . 1.45(3) yes C136 . O103 . 1.41(3) yes C137 . C138 . 1.47(3) yes C137 . H1371 . 1.000 no C138 . C139 . 1.36(3) yes C138 . H1381 . 1.000 no C139 . C140 . 1.36(3) yes C139 . H1391 . 1.000 no C140 . C141 . 1.37(3) yes S101 . S102 . 1.974(13) yes S101 . C128 . 1.825(18) yes S102 . C127 . 1.819(18) yes S103 . S104 . 2.031(9) yes S103 . C146 . 1.818(16) yes S104 . C951 . 1.812(19) yes S104 . C950 . 1.817(19) yes O101 . C129 . 1.384(17) yes O101 . C130 . 1.406(17) yes O102 . C131 . 1.427(17) yes O103 . C921 . 1.423(19) yes O103 . C920 . 1.411(18) yes C121 . C122 . 1.43(3) yes C121 . C126 . 1.36(2) yes C122 . C123 . 1.42(3) yes C122 . H1221 . 1.000 no C123 . C124 . 1.38(3) yes C123 . H1231 . 1.000 no C124 . C125 . 1.32(3) yes C124 . H1241 . 1.000 no C125 . C126 . 1.40(3) yes C125 . C127 . 1.49(4) yes C126 . H1261 . 1.000 no C127 . H1271 . 1.000 no C127 . H1272 . 1.000 no C128 . C129 . 1.548(18) yes C128 . H1281 . 1.001 no C128 . H1282 . 1.000 no C129 . H1291 . 1.000 no C129 . H1292 . 1.000 no C130 . C131 . 1.553(18) yes C130 . H1301 . 1.000 no C130 . H1302 . 1.000 no C131 . H1311 . 1.000 no C131 . H1312 . 1.000 no C146 . C147 . 1.54(3) yes C146 . H1461 . 1.000 no C146 . H1462 . 1.000 no C147 . C148 . 1.43(2) yes C147 . C151 . 1.39(3) yes C148 . C149 . 1.42(2) yes C148 . H1481 . 1.000 no C149 . C150 . 1.38(2) yes C150 . C152 . 1.44(3) yes C150 . H1501 . 1.000 no C151 . C152 . 1.37(3) yes C151 . H1511 . 1.000 no C152 . H1521 . 1.000 no C153 . H1531 . 1.000 no C153 . H1532 . 1.000 no C153 . H1533 . 1.000 no C154 . H1541 . 1.000 no C154 . H1542 . 1.000 no C154 . H1543 . 1.000 no C155 . H1551 . 1.000 no C155 . H1552 . 1.000 no C155 . H1553 . 1.000 no C156 . H1561 . 1.000 no C156 . H1562 . 1.000 no C156 . H1563 . 1.000 no C157 . C158 . 1.527(15) yes C157 . H1571 . 1.000 no C157 . H1572 . 1.000 no C158 . C159 . 1.539(12) yes C158 . H1581 . 1.000 no C158 . H1582 . 1.000 no C159 . C160 . 1.557(13) yes C159 . H1591 . 1.000 no C159 . H1592 . 1.000 no C160 . C161 . 1.549(14) yes C160 . H1601 . 1.000 no C160 . H1602 . 1.000 no C161 . C162 . 1.563(15) yes C161 . H1611 . 1.000 no C161 . H1612 . 1.000 no C162 . H1621 . 1.000 no C162 . H1622 . 1.000 no C162 . H1623 . 1.000 no C163 . C164 . 1.542(12) yes C163 . H1631 . 1.000 no C163 . H1632 . 1.000 no C164 . C165 . 1.541(13) yes C164 . H1641 . 1.000 no C164 . H1642 . 1.000 no C165 . C166 . 1.542(12) yes C165 . H1651 . 1.000 no C165 . H1652 . 1.000 no C166 . C167 . 1.543(12) yes C166 . H1661 . 1.000 no C166 . H1662 . 1.000 no C167 . C168 . 1.527(14) yes C167 . H1671 . 1.000 no C167 . H1672 . 1.000 no C168 . H1681 . 1.000 no C168 . H1682 . 1.000 no C168 . H1683 . 1.000 no C169 . C170 . 1.560(16) yes C169 . H1691 . 1.000 no C169 . H1692 . 1.000 no C170 . C171 . 1.549(15) yes C170 . H1701 . 1.000 no C170 . H1702 . 1.000 no C171 . C172 . 1.541(15) yes C171 . H1711 . 1.000 no C171 . H1712 . 1.000 no C172 . C173 . 1.562(17) yes C172 . H1721 . 1.000 no C172 . H1722 . 1.000 no C173 . C174 . 1.537(16) yes C173 . H1731 . 1.000 no C173 . H1732 . 1.000 no C174 . H1741 . 1.000 no C174 . H1742 . 1.000 no C174 . H1743 . 1.000 no C175 . C176 . 1.576(14) yes C175 . H1751 . 1.000 no C175 . H1752 . 1.000 no C176 . C177 . 1.569(15) yes C176 . H1761 . 1.000 no C176 . H1762 . 1.000 no C177 . C178 . 1.548(14) yes C177 . H1771 . 1.000 no C177 . H1772 . 1.000 no C178 . C179 . 1.565(15) yes C178 . H1781 . 1.000 no C178 . H1782 . 1.000 no C179 . C180 . 1.540(17) yes C179 . H1791 . 1.000 no C179 . H1792 . 1.000 no C180 . H1801 . 1.000 no C180 . H1802 . 1.000 no C180 . H1803 . 1.000 no S30 . S40 . 2.047(16) yes S30 . S41 . 2.48(4) yes S40 . C450 . 1.802(19) yes S40 . S31 . 1.81(5) yes S40 . S41 . 2.09(5) yes C450 . S41 . 2.24(8) yes C450 . C451 . 1.67(11) yes C450 . H4501 . 1.000 no C450 . H4502 . 1.001 no S31 . S41 . 2.021(19) yes S41 . C451 . 1.82(2) yes S41 . H462 . 1.407 no C451 . H4551 . 1.000 no C451 . H4552 . 1.001 no C921 . C931 . 1.565(19) yes C921 . H9211 . 1.001 no C921 . H9212 . 1.000 no C931 . O1041 . 1.410(19) yes C931 . H9311 . 1.000 no C931 . H9312 . 1.000 no C941 . C951 . 1.23(10) yes C941 . O1041 . 1.401(19) yes C941 . H9411 . 1.000 no C941 . H9412 . 1.000 no C951 . H9511 . 0.999 no C951 . H9512 . 1.001 no O1041 . O1040 . 1.31(4) yes C920 . C930 . 1.555(19) yes C920 . H9201 . 1.000 no C920 . H9202 . 1.000 no C930 . O1040 . 1.407(19) yes C930 . H9301 . 1.000 no C930 . H9302 . 1.000 no C940 . C950 . 1.557(14) yes C940 . O1040 . 1.393(18) yes C940 . H9401 . 1.000 no C940 . H9402 . 1.000 no C950 . H9501 . 1.001 no C950 . H9502 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Zn1 . N2 . 91.4(7) yes N1 . Zn1 . N3 . 174.9(7) yes N2 . Zn1 . N3 . 90.4(8) yes N1 . Zn1 . N4 . 86.7(7) yes N2 . Zn1 . N4 . 177.6(7) yes N3 . Zn1 . N4 . 91.3(7) yes Zn1 . N1 . C1 . 130.3(15) yes Zn1 . N1 . C4 . 124.5(14) yes C1 . N1 . C4 . 105.1(17) yes Zn1 . N2 . C6 . 123.5(14) yes Zn1 . N2 . C9 . 123.4(17) yes C6 . N2 . C9 . 113.0(20) yes Zn1 . N3 . C11 . 123.7(19) yes Zn1 . N3 . C14 . 122.6(16) yes C11 . N3 . C14 . 114(2) yes Zn1 . N4 . C16 . 125.7(15) yes Zn1 . N4 . C19 . 127.8(15) yes C16 . N4 . C19 . 106.5(19) yes N1 . C1 . C2 . 109.3(17) yes N1 . C1 . C20 . 122.2(19) yes C2 . C1 . C20 . 128.4(18) yes C1 . C2 . C3 . 106.0(16) yes C1 . C2 . C55 . 130.9(20) yes C3 . C2 . C55 . 123(2) yes C2 . C3 . C4 . 106.6(19) yes C2 . C3 . C69 . 124(2) yes C4 . C3 . C69 . 127(2) yes C3 . C4 . N1 . 112.7(19) yes C3 . C4 . C5 . 119(2) yes N1 . C4 . C5 . 128(2) yes C4 . C5 . C6 . 125(2) yes C4 . C5 . H51 . 117.272 no C6 . C5 . H51 . 117.272 no C5 . C6 . N2 . 126(2) yes C5 . C6 . C7 . 127(2) yes N2 . C6 . C7 . 106(2) yes C6 . C7 . C8 . 107(2) yes C6 . C7 . C75 . 120(3) yes C8 . C7 . C75 . 132(3) yes C7 . C8 . C9 . 112(2) yes C7 . C8 . C56 . 119(3) yes C9 . C8 . C56 . 129(3) yes C8 . C9 . N2 . 101(2) yes C8 . C9 . C10 . 129(2) yes N2 . C9 . C10 . 129(2) yes C9 . C10 . C11 . 124(2) yes C9 . C10 . C49 . 117(2) yes C11 . C10 . C49 . 119(2) yes N3 . C11 . C10 . 130(2) yes N3 . C11 . C12 . 104(2) yes C10 . C11 . C12 . 127(2) yes C11 . C12 . C13 . 107(2) yes C11 . C12 . C53 . 132(3) yes C13 . C12 . C53 . 121(3) yes C12 . C13 . C14 . 112(3) yes C12 . C13 . C57 . 125(3) yes C14 . C13 . C57 . 123(3) yes C13 . C14 . N3 . 104(3) yes C13 . C14 . C15 . 128(3) yes N3 . C14 . C15 . 128(2) yes C14 . C15 . C16 . 130(2) yes C14 . C15 . H151 . 115.157 no C16 . C15 . H151 . 115.182 no C15 . C16 . N4 . 122(2) yes C15 . C16 . C17 . 125(2) yes N4 . C16 . C17 . 112.3(19) yes C16 . C17 . C18 . 107(2) yes C16 . C17 . C63 . 125(2) yes C18 . C17 . C63 . 128(2) yes C17 . C18 . C19 . 105.0(18) yes C17 . C18 . C54 . 121(2) yes C19 . C18 . C54 . 133.7(20) yes C18 . C19 . N4 . 109.3(19) yes C18 . C19 . C20 . 124.7(20) yes N4 . C19 . C20 . 126(2) yes C1 . C20 . C19 . 126.9(18) yes C1 . C20 . C21 . 115.4(17) yes C19 . C20 . C21 . 117.7(19) yes C33 . C32 . C40 . 122(3) yes C33 . C32 . O2 . 124(3) yes C40 . C32 . O2 . 114(3) yes C32 . C33 . C34 . 119(3) yes C32 . C33 . H331 . 120.415 no C34 . C33 . H331 . 120.388 no C33 . C34 . C35 . 119(3) yes C33 . C34 . H341 . 120.439 no C35 . C34 . H341 . 120.426 no C34 . C35 . C41 . 121(3) yes C34 . C35 . H351 . 119.502 no C41 . C35 . H351 . 119.493 no C37 . C36 . C41 . 112(3) yes C37 . C36 . O3 . 130(3) yes C41 . C36 . O3 . 118(3) yes C36 . C37 . C38 . 126(3) yes C36 . C37 . H371 . 116.996 no C38 . C37 . H371 . 117.022 no C37 . C38 . C39 . 116(3) yes C37 . C38 . H381 . 122.041 no C39 . C38 . H381 . 122.026 no C38 . C39 . C40 . 128(3) yes C38 . C39 . H391 . 116.182 no C40 . C39 . H391 . 116.184 no C39 . C40 . C32 . 128(4) yes C39 . C40 . C41 . 114(3) yes C32 . C40 . C41 . 117(3) yes C40 . C41 . C36 . 123(3) yes C40 . C41 . C35 . 120(3) yes C36 . C41 . C35 . 117(3) yes S2 . S1 . C27 . 110.8(13) yes S1 . S2 . C28 . 109.6(14) yes C29 . O1 . C30 . 119(3) yes C32 . O2 . C31 . 122(3) yes C36 . O3 . C42 . 118(3) yes C43 . O4 . C44 . 124(3) yes C20 . C21 . C22 . 121.8(17) yes C20 . C21 . C26 . 117.9(17) yes C22 . C21 . C26 . 120.2(18) yes C21 . C22 . C23 . 120.6(19) yes C21 . C22 . H221 . 119.689 no C23 . C22 . H221 . 119.685 no C22 . C23 . C24 . 120.2(19) yes C22 . C23 . H231 . 119.881 no C24 . C23 . H231 . 119.878 no C23 . C24 . C25 . 123(2) yes C23 . C24 . H241 . 118.258 no C25 . C24 . H241 . 118.254 no C24 . C25 . C26 . 118(2) yes C24 . C25 . C27 . 128(2) yes C26 . C25 . C27 . 114(2) yes C25 . C26 . C21 . 117.0(19) yes C25 . C26 . H261 . 121.471 no C21 . C26 . H261 . 121.482 no C25 . C27 . S1 . 108.5(19) yes C25 . C27 . H271 . 109.710 no S1 . C27 . H271 . 109.762 no C25 . C27 . H272 . 109.699 no S1 . C27 . H272 . 109.754 no H271 . C27 . H272 . 109.429 no S2 . C28 . C29 . 110(2) yes S2 . C28 . H281 . 109.388 no C29 . C28 . H281 . 109.345 no S2 . C28 . H282 . 109.391 no C29 . C28 . H282 . 109.355 no H281 . C28 . H282 . 109.403 no C28 . C29 . O1 . 102(3) yes C28 . C29 . H291 . 111.318 no O1 . C29 . H291 . 111.185 no C28 . C29 . H292 . 111.291 no O1 . C29 . H292 . 111.206 no H291 . C29 . H292 . 109.413 no O1 . C30 . C31 . 113(3) yes O1 . C30 . H301 . 108.507 no C31 . C30 . H301 . 108.563 no O1 . C30 . H302 . 108.510 no C31 . C30 . H302 . 108.546 no H301 . C30 . H302 . 109.435 no C30 . C31 . O2 . 107(3) yes C30 . C31 . H311 . 110.247 no O2 . C31 . H311 . 110.164 no C30 . C31 . H312 . 110.252 no O2 . C31 . H312 . 110.174 no H311 . C31 . H312 . 109.450 no O3 . C42 . C43 . 112(3) yes O3 . C42 . H421 . 108.907 no C43 . C42 . H421 . 108.940 no O3 . C42 . H422 . 108.902 no C43 . C42 . H422 . 108.946 no H421 . C42 . H422 . 109.434 no C42 . C43 . O4 . 102(3) yes C42 . C43 . H431 . 111.297 no O4 . C43 . H431 . 111.242 no C42 . C43 . H432 . 111.279 no O4 . C43 . H432 . 111.226 no H431 . C43 . H432 . 109.414 no O4 . C44 . C450 . 101(4) yes O4 . C44 . C451 . 159(6) yes C450 . C44 . C451 . 65(5) yes O4 . C44 . H441 . 112.937 no C450 . C44 . H441 . 78.396 no C451 . C44 . H441 . 80.176 no O4 . C44 . H442 . 112.897 no C450 . C44 . H442 . 137.516 no C451 . C44 . H442 . 75.170 no H441 . C44 . H442 . 109.414 no C47 . C46 . S30 . 110(3) yes C47 . C46 . S31 . 117(3) yes S30 . C46 . S31 . 32.0(17) yes C47 . C46 . S41 . 158(3) yes S30 . C46 . S41 . 85(2) yes S31 . C46 . S41 . 66.7(15) yes C47 . C46 . H461 . 109.377 no S30 . C46 . H461 . 109.466 no S31 . C46 . H461 . 127.346 no S41 . C46 . H461 . 80.046 no C47 . C46 . H462 . 109.390 no S30 . C46 . H462 . 109.478 no S31 . C46 . H462 . 77.959 no S41 . C46 . H462 . 48.502 no H461 . C46 . H462 . 109.444 no C46 . C47 . C48 . 113(3) yes C46 . C47 . C52 . 133(3) yes C48 . C47 . C52 . 114(3) yes C47 . C48 . C49 . 120(3) yes C47 . C48 . H481 . 119.965 no C49 . C48 . H481 . 119.963 no C10 . C49 . C48 . 122(2) yes C10 . C49 . C50 . 120(2) yes C48 . C49 . C50 . 118(3) yes C49 . C50 . C51 . 116(3) yes C49 . C50 . H501 . 122.069 no C51 . C50 . H501 . 122.063 no C50 . C51 . C52 . 121(3) yes C50 . C51 . H511 . 119.433 no C52 . C51 . H511 . 119.428 no C51 . C52 . C47 . 130(3) yes C51 . C52 . H521 . 114.901 no C47 . C52 . H521 . 114.890 no C12 . C53 . H531 . 109.463 no C12 . C53 . H532 . 109.471 no H531 . C53 . H532 . 109.481 no C12 . C53 . H533 . 109.467 no H531 . C53 . H533 . 109.472 no H532 . C53 . H533 . 109.473 no C18 . C54 . H541 . 109.469 no C18 . C54 . H542 . 109.470 no H541 . C54 . H542 . 109.468 no C18 . C54 . H543 . 109.472 no H541 . C54 . H543 . 109.472 no H542 . C54 . H543 . 109.477 no C2 . C55 . H551 . 109.462 no C2 . C55 . H552 . 109.468 no H551 . C55 . H552 . 109.480 no C2 . C55 . H553 . 109.464 no H551 . C55 . H553 . 109.473 no H552 . C55 . H553 . 109.481 no C8 . C56 . H561 . 109.471 no C8 . C56 . H562 . 109.471 no H561 . C56 . H562 . 109.486 no C8 . C56 . H563 . 109.459 no H561 . C56 . H563 . 109.468 no H562 . C56 . H563 . 109.472 no C13 . C57 . C58 . 117.7(16) yes C13 . C57 . H571 . 107.404 no C58 . C57 . H571 . 107.382 no C13 . C57 . H572 . 107.385 no C58 . C57 . H572 . 107.371 no H571 . C57 . H572 . 109.452 no C57 . C58 . C59 . 111.5(10) yes C57 . C58 . H581 . 108.966 no C59 . C58 . H581 . 108.974 no C57 . C58 . H582 . 108.970 no C59 . C58 . H582 . 108.981 no H581 . C58 . H582 . 109.476 no C58 . C59 . C60 . 111.0(15) yes C58 . C59 . H591 . 109.080 no C60 . C59 . H591 . 109.080 no C58 . C59 . H592 . 109.096 no C60 . C59 . H592 . 109.082 no H591 . C59 . H592 . 109.483 no C59 . C60 . C61 . 111.1(14) yes C59 . C60 . H601 . 109.043 no C61 . C60 . H601 . 109.064 no C59 . C60 . H602 . 109.048 no C61 . C60 . H602 . 109.056 no H601 . C60 . H602 . 109.466 no C60 . C61 . C62 . 110.4(15) yes C60 . C61 . H611 . 109.209 no C62 . C61 . H611 . 109.226 no C60 . C61 . H612 . 109.230 no C62 . C61 . H612 . 109.232 no H611 . C61 . H612 . 109.485 no C61 . C62 . H621 . 109.461 no C61 . C62 . H622 . 109.445 no H621 . C62 . H622 . 109.471 no C61 . C62 . H623 . 109.462 no H621 . C62 . H623 . 109.521 no H622 . C62 . H623 . 109.467 no C17 . C63 . C64 . 109.0(14) yes C17 . C63 . H631 . 109.596 no C64 . C63 . H631 . 109.578 no C17 . C63 . H632 . 109.588 no C64 . C63 . H632 . 109.571 no H631 . C63 . H632 . 109.474 no C63 . C64 . C65 . 111.3(10) yes C63 . C64 . H641 . 109.018 no C65 . C64 . H641 . 109.011 no C63 . C64 . H642 . 109.021 no C65 . C64 . H642 . 109.007 no H641 . C64 . H642 . 109.472 no C64 . C65 . C66 . 108.9(10) yes C64 . C65 . H651 . 109.604 no C66 . C65 . H651 . 109.606 no C64 . C65 . H652 . 109.607 no C66 . C65 . H652 . 109.608 no H651 . C65 . H652 . 109.475 no C65 . C66 . C67 . 109.4(9) yes C65 . C66 . H661 . 109.479 no C67 . C66 . H661 . 109.489 no C65 . C66 . H662 . 109.485 no C67 . C66 . H662 . 109.488 no H661 . C66 . H662 . 109.476 no C66 . C67 . C68 . 107.2(9) yes C66 . C67 . H671 . 110.027 no C68 . C67 . H671 . 110.032 no C66 . C67 . H672 . 110.031 no C68 . C67 . H672 . 110.038 no H671 . C67 . H672 . 109.479 no C67 . C68 . H681 . 109.468 no C67 . C68 . H682 . 109.465 no H681 . C68 . H682 . 109.497 no C67 . C68 . H683 . 109.454 no H681 . C68 . H683 . 109.479 no H682 . C68 . H683 . 109.465 no C3 . C69 . C70 . 103(2) yes C3 . C69 . H691 . 110.995 no C70 . C69 . H691 . 110.978 no C3 . C69 . H692 . 110.993 no C70 . C69 . H692 . 110.974 no H691 . C69 . H692 . 109.483 no C69 . C70 . C71 . 110.0(13) yes C69 . C70 . H701 . 109.336 no C71 . C70 . H701 . 109.333 no C69 . C70 . H702 . 109.332 no C71 . C70 . H702 . 109.328 no H701 . C70 . H702 . 109.466 no C70 . C71 . C72 . 110.1(13) yes C70 . C71 . H711 . 109.308 no C72 . C71 . H711 . 109.317 no C70 . C71 . H712 . 109.310 no C72 . C71 . H712 . 109.322 no H711 . C71 . H712 . 109.486 no C71 . C72 . C73 . 108.9(13) yes C71 . C72 . H721 . 109.601 no C73 . C72 . H721 . 109.608 no C71 . C72 . H722 . 109.597 no C73 . C72 . H722 . 109.614 no H721 . C72 . H722 . 109.476 no C72 . C73 . C74 . 109.8(12) yes C72 . C73 . H731 . 109.377 no C74 . C73 . H731 . 109.415 no C72 . C73 . H732 . 109.358 no C74 . C73 . H732 . 109.397 no H731 . C73 . H732 . 109.463 no C73 . C74 . H741 . 109.432 no C73 . C74 . H742 . 109.440 no H741 . C74 . H742 . 109.510 no C73 . C74 . H743 . 109.446 no H741 . C74 . H743 . 109.496 no H742 . C74 . H743 . 109.505 no C7 . C75 . C76 . 106(2) yes C7 . C75 . H751 . 110.378 no C76 . C75 . H751 . 110.342 no C7 . C75 . H752 . 110.397 no C76 . C75 . H752 . 110.363 no H751 . C75 . H752 . 109.468 no C75 . C76 . C77 . 113.4(10) yes C75 . C76 . H761 . 108.499 no C77 . C76 . H761 . 108.479 no C75 . C76 . H762 . 108.500 no C77 . C76 . H762 . 108.479 no H761 . C76 . H762 . 109.458 no C76 . C77 . C78 . 110.6(11) yes C76 . C77 . H771 . 109.186 no C78 . C77 . H771 . 109.199 no C76 . C77 . H772 . 109.174 no C78 . C77 . H772 . 109.191 no H771 . C77 . H772 . 109.469 no C77 . C78 . C79 . 109.2(13) yes C77 . C78 . H781 . 109.540 no C79 . C78 . H781 . 109.534 no C77 . C78 . H782 . 109.532 no C79 . C78 . H782 . 109.550 no H781 . C78 . H782 . 109.490 no C78 . C79 . C80 . 111.3(15) yes C78 . C79 . H791 . 109.014 no C80 . C79 . H791 . 108.993 no C78 . C79 . H792 . 109.015 no C80 . C79 . H792 . 108.997 no H791 . C79 . H792 . 109.509 no C79 . C80 . H801 . 109.488 no C79 . C80 . H802 . 109.479 no H801 . C80 . H802 . 109.503 no C79 . C80 . H803 . 109.460 no H801 . C80 . H803 . 109.463 no H802 . C80 . H803 . 109.435 no N101 . Zn101 . N102 . 91.2(7) yes N101 . Zn101 . N103 . 174.4(6) yes N102 . Zn101 . N103 . 88.0(7) yes N101 . Zn101 . N104 . 88.7(6) yes N102 . Zn101 . N104 . 176.8(7) yes N103 . Zn101 . N104 . 91.8(6) yes Zn101 . N101 . C101 . 125.0(14) yes Zn101 . N101 . C104 . 122.6(15) yes C101 . N101 . C104 . 112.5(18) yes Zn101 . N102 . C106 . 124.6(16) yes Zn101 . N102 . C109 . 131.2(15) yes C106 . N102 . C109 . 103.6(19) yes Zn101 . N103 . C111 . 125.9(14) yes Zn101 . N103 . C114 . 121.4(13) yes C111 . N103 . C114 . 112.5(17) yes Zn101 . N104 . C116 . 126.4(13) yes Zn101 . N104 . C119 . 130.2(13) yes C116 . N104 . C119 . 103.2(17) yes N101 . C101 . C102 . 107(2) yes N101 . C101 . C120 . 130.0(17) yes C102 . C101 . C120 . 123(2) yes C101 . C102 . C103 . 106.1(18) yes C101 . C102 . C156 . 132(2) yes C103 . C102 . C156 . 122(2) yes C102 . C103 . C104 . 107.2(18) yes C102 . C103 . C169 . 126(3) yes C104 . C103 . C169 . 127(3) yes C103 . C104 . N101 . 107(2) yes C103 . C104 . C105 . 123(2) yes N101 . C104 . C105 . 130(2) yes C104 . C105 . C106 . 124.8(19) yes C104 . C105 . H1051 . 117.595 no C106 . C105 . H1051 . 117.583 no C105 . C106 . N102 . 126(2) yes C105 . C106 . C107 . 126(2) yes N102 . C106 . C107 . 108(2) yes C106 . C107 . C108 . 108.8(20) yes C106 . C107 . C175 . 120(2) yes C108 . C107 . C175 . 132(2) yes C107 . C108 . C109 . 103.6(18) yes C107 . C108 . C153 . 120(2) yes C109 . C108 . C153 . 137(2) yes C108 . C109 . N102 . 115.8(19) yes C108 . C109 . C110 . 122(2) yes N102 . C109 . C110 . 122.3(19) yes C109 . C110 . C111 . 122.3(16) yes C109 . C110 . C149 . 116.6(19) yes C111 . C110 . C149 . 121(2) yes C110 . C111 . N103 . 129.1(20) yes C110 . C111 . C112 . 125.9(17) yes N103 . C111 . C112 . 105.0(18) yes C111 . C112 . C113 . 107.7(15) yes C111 . C112 . C155 . 127.1(17) yes C113 . C112 . C155 . 125.0(17) yes C112 . C113 . C114 . 106.4(16) yes C112 . C113 . C157 . 129.6(17) yes C114 . C113 . C157 . 123.6(17) yes C113 . C114 . N103 . 107.8(15) yes C113 . C114 . C115 . 120.3(18) yes N103 . C114 . C115 . 131.8(18) yes C114 . C115 . C116 . 125.5(16) yes C114 . C115 . H1151 . 117.265 no C116 . C115 . H1151 . 117.272 no C115 . C116 . N104 . 121.7(17) yes C115 . C116 . C117 . 125.8(18) yes N104 . C116 . C117 . 112.4(17) yes C116 . C117 . C118 . 108.6(16) yes C116 . C117 . C163 . 124.9(17) yes C118 . C117 . C163 . 126.3(16) yes C117 . C118 . C119 . 106.2(15) yes C117 . C118 . C154 . 122.9(17) yes C119 . C118 . C154 . 130.8(18) yes C118 . C119 . N104 . 109.5(16) yes C118 . C119 . C120 . 125.9(19) yes N104 . C119 . C120 . 124.5(19) yes C101 . C120 . C119 . 121.7(17) yes C101 . C120 . C121 . 120.8(16) yes C119 . C120 . C121 . 117.1(18) yes C133 . C132 . C140 . 119(3) yes C133 . C132 . O102 . 126(2) yes C140 . C132 . O102 . 115(2) yes C132 . C133 . C134 . 127(3) yes C132 . C133 . H1331 . 116.313 no C134 . C133 . H1331 . 116.325 no C133 . C134 . C135 . 115(2) yes C133 . C134 . H1341 . 122.690 no C135 . C134 . H1341 . 122.706 no C134 . C135 . C141 . 121(2) yes C134 . C135 . H1351 . 119.721 no C141 . C135 . H1351 . 119.725 no C137 . C136 . C141 . 125(2) yes C137 . C136 . O103 . 120(2) yes C141 . C136 . O103 . 115(2) yes C136 . C137 . C138 . 114(2) yes C136 . C137 . H1371 . 123.104 no C138 . C137 . H1371 . 123.113 no C137 . C138 . C139 . 121(2) yes C137 . C138 . H1381 . 119.655 no C139 . C138 . H1381 . 119.663 no C138 . C139 . C140 . 123(2) yes C138 . C139 . H1391 . 118.643 no C140 . C139 . H1391 . 118.653 no C132 . C140 . C139 . 123(3) yes C132 . C140 . C141 . 116(2) yes C139 . C140 . C141 . 121(2) yes C136 . C141 . C135 . 121(2) yes C136 . C141 . C140 . 116(2) yes C135 . C141 . C140 . 122(2) yes S102 . S101 . C128 . 101.1(14) yes S101 . S102 . C127 . 103.0(14) yes S104 . S103 . C146 . 106.6(8) yes S103 . S104 . C951 . 108(2) yes S103 . S104 . C950 . 99.3(16) yes C951 . S104 . C950 . 11(3) yes C129 . O101 . C130 . 114(3) yes C132 . O102 . C131 . 116(2) yes C136 . O103 . C921 . 120(3) yes C136 . O103 . C920 . 117(2) yes C921 . O103 . C920 . 41(3) yes C120 . C121 . C122 . 119.1(18) yes C120 . C121 . C126 . 122.8(18) yes C122 . C121 . C126 . 118.0(19) yes C121 . C122 . C123 . 124(2) yes C121 . C122 . H1221 . 117.988 no C123 . C122 . H1221 . 117.984 no C122 . C123 . C124 . 112(2) yes C122 . C123 . H1231 . 124.204 no C124 . C123 . H1231 . 124.207 no C123 . C124 . C125 . 126(2) yes C123 . C124 . H1241 . 117.054 no C125 . C124 . H1241 . 117.062 no C124 . C125 . C126 . 121(2) yes C124 . C125 . C127 . 124(2) yes C126 . C125 . C127 . 114(2) yes C125 . C126 . C121 . 118.2(19) yes C125 . C126 . H1261 . 120.908 no C121 . C126 . H1261 . 120.902 no C125 . C127 . S102 . 117(2) yes C125 . C127 . H1271 . 107.541 no S102 . C127 . H1271 . 107.620 no C125 . C127 . H1272 . 107.532 no S102 . C127 . H1272 . 107.611 no H1271 . C127 . H1272 . 109.444 no S101 . C128 . C129 . 111(2) yes S101 . C128 . H1281 . 109.143 no C129 . C128 . H1281 . 109.124 no S101 . C128 . H1282 . 109.159 no C129 . C128 . H1282 . 109.140 no H1281 . C128 . H1282 . 109.367 no C128 . C129 . O101 . 111(2) yes C128 . C129 . H1291 . 109.122 no O101 . C129 . H1291 . 109.084 no C128 . C129 . H1292 . 109.107 no O101 . C129 . H1292 . 109.066 no H1291 . C129 . H1292 . 109.429 no O101 . C130 . C131 . 108(2) yes O101 . C130 . H1301 . 109.722 no C131 . C130 . H1301 . 109.787 no O101 . C130 . H1302 . 109.716 no C131 . C130 . H1302 . 109.775 no H1301 . C130 . H1302 . 109.433 no C130 . C131 . O102 . 107(2) yes C130 . C131 . H1311 . 110.100 no O102 . C131 . H1311 . 110.065 no C130 . C131 . H1312 . 110.111 no O102 . C131 . H1312 . 110.073 no H1311 . C131 . H1312 . 109.433 no S103 . C146 . C147 . 113.2(15) yes S103 . C146 . H1461 . 108.559 no C147 . C146 . H1461 . 108.512 no S103 . C146 . H1462 . 108.561 no C147 . C146 . H1462 . 108.514 no H1461 . C146 . H1462 . 109.441 no C146 . C147 . C148 . 119.4(17) yes C146 . C147 . C151 . 122.6(19) yes C148 . C147 . C151 . 118.0(18) yes C147 . C148 . C149 . 122.5(17) yes C147 . C148 . H1481 . 118.749 no C149 . C148 . H1481 . 118.751 no C148 . C149 . C110 . 122.2(16) yes C148 . C149 . C150 . 116.1(17) yes C110 . C149 . C150 . 121.3(18) yes C149 . C150 . C152 . 122.6(20) yes C149 . C150 . H1501 . 118.685 no C152 . C150 . H1501 . 118.679 no C147 . C151 . C152 . 122(2) yes C147 . C151 . H1511 . 119.006 no C152 . C151 . H1511 . 119.002 no C150 . C152 . C151 . 119(2) yes C150 . C152 . H1521 . 120.695 no C151 . C152 . H1521 . 120.690 no C108 . C153 . H1531 . 109.465 no C108 . C153 . H1532 . 109.470 no H1531 . C153 . H1532 . 109.474 no C108 . C153 . H1533 . 109.467 no H1531 . C153 . H1533 . 109.471 no H1532 . C153 . H1533 . 109.480 no C118 . C154 . H1541 . 109.463 no C118 . C154 . H1542 . 109.466 no H1541 . C154 . H1542 . 109.474 no C118 . C154 . H1543 . 109.468 no H1541 . C154 . H1543 . 109.477 no H1542 . C154 . H1543 . 109.480 no C112 . C155 . H1551 . 109.471 no C112 . C155 . H1552 . 109.468 no H1551 . C155 . H1552 . 109.471 no C112 . C155 . H1553 . 109.471 no H1551 . C155 . H1553 . 109.477 no H1552 . C155 . H1553 . 109.470 no C102 . C156 . H1561 . 109.464 no C102 . C156 . H1562 . 109.464 no H1561 . C156 . H1562 . 109.469 no C102 . C156 . H1563 . 109.472 no H1561 . C156 . H1563 . 109.481 no H1562 . C156 . H1563 . 109.478 no C113 . C157 . C158 . 115.2(18) yes C113 . C157 . H1571 . 108.038 no C158 . C157 . H1571 . 108.010 no C113 . C157 . H1572 . 108.049 no C158 . C157 . H1572 . 108.025 no H1571 . C157 . H1572 . 109.468 no C157 . C158 . C159 . 113.0(9) yes C157 . C158 . H1581 . 108.591 no C159 . C158 . H1581 . 108.569 no C157 . C158 . H1582 . 108.594 no C159 . C158 . H1582 . 108.583 no H1581 . C158 . H1582 . 109.462 no C158 . C159 . C160 . 110.9(9) yes C158 . C159 . H1591 . 109.122 no C160 . C159 . H1591 . 109.131 no C158 . C159 . H1592 . 109.100 no C160 . C159 . H1592 . 109.112 no H1591 . C159 . H1592 . 109.466 no C159 . C160 . C161 . 110.8(8) yes C159 . C160 . H1601 . 109.133 no C161 . C160 . H1601 . 109.143 no C159 . C160 . H1602 . 109.146 no C161 . C160 . H1602 . 109.154 no H1601 . C160 . H1602 . 109.478 no C160 . C161 . C162 . 110.0(10) yes C160 . C161 . H1611 . 109.341 no C162 . C161 . H1611 . 109.372 no C160 . C161 . H1612 . 109.322 no C162 . C161 . H1612 . 109.357 no H1611 . C161 . H1612 . 109.451 no C161 . C162 . H1621 . 109.437 no C161 . C162 . H1622 . 109.440 no H1621 . C162 . H1622 . 109.505 no C161 . C162 . H1623 . 109.445 no H1621 . C162 . H1623 . 109.495 no H1622 . C162 . H1623 . 109.506 no C117 . C163 . C164 . 109.0(12) yes C117 . C163 . H1631 . 109.594 no C164 . C163 . H1631 . 109.576 no C117 . C163 . H1632 . 109.598 no C164 . C163 . H1632 . 109.575 no H1631 . C163 . H1632 . 109.472 no C163 . C164 . C165 . 111.9(10) yes C163 . C164 . H1641 . 108.862 no C165 . C164 . H1641 . 108.855 no C163 . C164 . H1642 . 108.867 no C165 . C164 . H1642 . 108.865 no H1641 . C164 . H1642 . 109.471 no C164 . C165 . C166 . 110.9(10) yes C164 . C165 . H1651 . 109.126 no C166 . C165 . H1651 . 109.123 no C164 . C165 . H1652 . 109.118 no C166 . C165 . H1652 . 109.121 no H1651 . C165 . H1652 . 109.474 no C165 . C166 . C167 . 111.0(9) yes C165 . C166 . H1661 . 109.085 no C167 . C166 . H1661 . 109.091 no C165 . C166 . H1662 . 109.085 no C167 . C166 . H1662 . 109.089 no H1661 . C166 . H1662 . 109.477 no C166 . C167 . C168 . 111.3(11) yes C166 . C167 . H1671 . 108.993 no C168 . C167 . H1671 . 109.003 no C166 . C167 . H1672 . 108.995 no C168 . C167 . H1672 . 109.013 no H1671 . C167 . H1672 . 109.468 no C167 . C168 . H1681 . 109.461 no C167 . C168 . H1682 . 109.462 no H1681 . C168 . H1682 . 109.500 no C167 . C168 . H1683 . 109.448 no H1681 . C168 . H1683 . 109.481 no H1682 . C168 . H1683 . 109.475 no C103 . C169 . C170 . 109(2) yes C103 . C169 . H1691 . 109.632 no C170 . C169 . H1691 . 109.623 no C103 . C169 . H1692 . 109.623 no C170 . C169 . H1692 . 109.623 no H1691 . C169 . H1692 . 109.489 no C169 . C170 . C171 . 108.6(13) yes C169 . C170 . H1701 . 109.701 no C171 . C170 . H1701 . 109.708 no C169 . C170 . H1702 . 109.701 no C171 . C170 . H1702 . 109.698 no H1701 . C170 . H1702 . 109.466 no C170 . C171 . C172 . 110.3(13) yes C170 . C171 . H1711 . 109.242 no C172 . C171 . H1711 . 109.260 no C170 . C171 . H1712 . 109.251 no C172 . C171 . H1712 . 109.260 no H1711 . C171 . H1712 . 109.483 no C171 . C172 . C173 . 110.2(13) yes C171 . C172 . H1721 . 109.270 no C173 . C172 . H1721 . 109.296 no C171 . C172 . H1722 . 109.275 no C173 . C172 . H1722 . 109.290 no H1721 . C172 . H1722 . 109.470 no C172 . C173 . C174 . 110.3(15) yes C172 . C173 . H1731 . 109.247 no C174 . C173 . H1731 . 109.286 no C172 . C173 . H1732 . 109.260 no C174 . C173 . H1732 . 109.284 no H1731 . C173 . H1732 . 109.487 no C173 . C174 . H1741 . 109.445 no C173 . C174 . H1742 . 109.440 no H1741 . C174 . H1742 . 109.477 no C173 . C174 . H1743 . 109.461 no H1741 . C174 . H1743 . 109.524 no H1742 . C174 . H1743 . 109.481 no C107 . C175 . C176 . 112.9(15) yes C107 . C175 . H1751 . 108.645 no C176 . C175 . H1751 . 108.616 no C107 . C175 . H1752 . 108.633 no C176 . C175 . H1752 . 108.610 no H1751 . C175 . H1752 . 109.445 no C175 . C176 . C177 . 108.0(11) yes C175 . C176 . H1761 . 109.841 no C177 . C176 . H1761 . 109.850 no C175 . C176 . H1762 . 109.840 no C177 . C176 . H1762 . 109.843 no H1761 . C176 . H1762 . 109.478 no C176 . C177 . C178 . 111.0(12) yes C176 . C177 . H1771 . 109.100 no C178 . C177 . H1771 . 109.097 no C176 . C177 . H1772 . 109.103 no C178 . C177 . H1772 . 109.084 no H1771 . C177 . H1772 . 109.477 no C177 . C178 . C179 . 110.0(12) yes C177 . C178 . H1781 . 109.332 no C179 . C178 . H1781 . 109.358 no C177 . C178 . H1782 . 109.352 no C179 . C178 . H1782 . 109.376 no H1781 . C178 . H1782 . 109.455 no C178 . C179 . C180 . 110.7(11) yes C178 . C179 . H1791 . 109.136 no C180 . C179 . H1791 . 109.194 no C178 . C179 . H1792 . 109.163 no C180 . C179 . H1792 . 109.198 no H1791 . C179 . H1792 . 109.477 no C179 . C180 . H1801 . 109.437 no C179 . C180 . H1802 . 109.438 no H1801 . C180 . H1802 . 109.490 no C179 . C180 . H1803 . 109.449 no H1801 . C180 . H1803 . 109.523 no H1802 . C180 . H1803 . 109.490 no C46 . S30 . S40 . 102.0(18) yes S30 . S40 . C450 . 136(2) yes C450 . S40 . S31 . 108(3) yes C44 . C450 . S40 . 114(3) yes C44 . C450 . S41 . 109(3) yes C44 . C450 . H4501 . 108.377 no S40 . C450 . H4501 . 108.405 no S41 . C450 . H4501 . 142.008 no C451 . C450 . H4501 . 156.698 no C44 . C450 . H4502 . 108.353 no S40 . C450 . H4502 . 108.381 no C451 . C450 . H4502 . 63.690 no H4501 . C450 . H4502 . 109.379 no C46 . S31 . S40 . 112(3) yes C46 . S41 . S40 . 99.4(20) yes C46 . S41 . C451 . 119(5) yes S40 . S41 . C451 . 81(4) yes S31 . S41 . C451 . 82(6) yes S30 . S41 . C451 . 104(5) yes C450 . S41 . H462 . 134.561 no C451 . S41 . H462 . 92.954 no C44 . C451 . S41 . 134(6) yes C44 . C451 . C450 . 57(3) yes S41 . C451 . C450 . 80(4) yes C44 . C451 . H4551 . 103.021 no S41 . C451 . H4551 . 102.934 no C450 . C451 . H4551 . 105.004 no C44 . C451 . H4552 . 102.990 no S41 . C451 . H4552 . 102.906 no H4551 . C451 . H4552 . 109.356 no C931 . C921 . C920 . 106(5) yes O103 . C921 . H9202 . 117.953 no C931 . C921 . H9202 . 114.978 no O103 . C921 . H9211 . 108.050 no C931 . C921 . H9211 . 108.072 no O103 . C921 . H9212 . 108.108 no C931 . C921 . H9212 . 108.128 no C920 . C921 . H9212 . 143.203 no C930 . C921 . H9212 . 155.090 no H9211 . C921 . H9212 . 109.439 no C921 . C931 . O1041 . 110(4) yes O1041 . C931 . C930 . 138(5) yes C921 . C931 . H9311 . 109.444 no O1041 . C931 . H9311 . 109.338 no C921 . C931 . H9312 . 109.438 no O1041 . C931 . H9312 . 109.339 no C930 . C931 . H9312 . 107.563 no H9311 . C931 . H9312 . 109.409 no C951 . C941 . O1041 . 110(6) yes C951 . C941 . H9411 . 109.308 no O1041 . C941 . H9411 . 109.289 no C950 . C941 . H9411 . 108.114 no C951 . C941 . H9412 . 109.257 no O1041 . C941 . H9412 . 109.321 no H9411 . C941 . H9412 . 109.453 no H9411 . C941 . H9502 . 109.526 no C941 . C951 . H9501 . 119.625 no C940 . C951 . H9501 . 111.819 no S104 . C951 . H9502 . 101.818 no C940 . C951 . H9502 . 119.718 no S104 . C951 . H9511 . 106.686 no C941 . C951 . H9511 . 106.596 no C940 . C951 . H9511 . 110.201 no S104 . C951 . H9512 . 106.619 no C941 . C951 . H9512 . 106.501 no H9501 . C951 . H9512 . 104.345 no H9502 . C951 . H9512 . 148.483 no H9511 . C951 . H9512 . 109.458 no C931 . O1041 . C941 . 115(4) yes O103 . C920 . C930 . 101(3) yes O103 . C920 . H9201 . 111.438 no C921 . C920 . H9201 . 159.047 no C930 . C920 . H9201 . 111.487 no O103 . C920 . H9202 . 111.451 no C930 . C920 . H9202 . 111.494 no H9201 . C920 . H9202 . 109.411 no C930 . C920 . H9211 . 106.195 no C920 . C930 . O1040 . 112(4) yes C920 . C930 . H9301 . 108.869 no C931 . C930 . H9301 . 131.215 no C921 . C930 . H9301 . 124.389 no O1040 . C930 . H9301 . 108.832 no C920 . C930 . H9302 . 108.886 no C931 . C930 . H9302 . 106.165 no C921 . C930 . H9302 . 119.827 no O1040 . C930 . H9302 . 108.820 no H9301 . C930 . H9302 . 109.433 no C920 . C930 . H9311 . 132.444 no H9302 . C930 . H9311 . 101.085 no C951 . C940 . O1040 . 113(6) yes C950 . C940 . O1040 . 119(4) yes C951 . C940 . H9401 . 114.697 no C950 . C940 . H9401 . 107.053 no O1040 . C940 . H9401 . 106.969 no C941 . C940 . H9402 . 153.093 no C951 . C940 . H9402 . 105.753 no C950 . C940 . H9402 . 106.999 no O1040 . C940 . H9402 . 106.946 no H9401 . C940 . H9402 . 109.409 no O1040 . C940 . H9512 . 119.587 no H9401 . C940 . H9512 . 133.348 no C940 . C950 . S104 . 113(3) yes S104 . C950 . C941 . 114(5) yes C940 . C950 . H9501 . 108.722 no S104 . C950 . H9501 . 108.722 no C941 . C950 . H9501 . 134.711 no C940 . C950 . H9502 . 108.729 no S104 . C950 . H9502 . 108.744 no H9501 . C950 . H9502 . 109.356 no C940 . C950 . H9511 . 104.225 no S104 . C950 . H9511 . 124.209 no C941 . C950 . H9511 . 118.140 no H9501 . C950 . H9512 . 103.056 no H9502 . C950 . H9512 . 130.347 no H9511 . C950 . H9512 . 105.346 no C930 . O1040 . C940 . 114(3) yes #===END ########################## ## denoted 2H-4 in text ## ########################## data_2H4 _database_code_depnum_ccdc_archive 'CCDC 256716' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _exptl_special_details ; Geometric restraints were applied to the hexyl groups. All C-C bond lengths were restrained to 1.54(2) \%A and C-C-C angles to 112(2) \%. Disorder in some of the hexyl chains was modelled as follows: C176 continues with two 0.5-occupancy chains labeled as C177-C178-C179-C190 and C377-C378-C379-C380; C165 continues with two 0.5-occupancy chains labeled as C166-C167-C168 and C366-C367-C368; C60 continues with two 0.5-occupancy chains labeled as C61-C62 and C261-C262, C67 continues with C68 and C268 each of 0.5-occupancy All hydrogen atoms were positioned geometrically, the protonation sites of the porphyrin N atoms having been previously identified by examination of a difference Fourier map. Shortage of data made the modelling described for disordered groups (above) only tentative! ; #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 15.45070(10) _cell_angle_alpha 90.5208(3) _cell_length_b 18.8773(2) _cell_angle_beta 99.9292(3) _cell_length_c 26.9207(3) _cell_angle_gamma 102.8035(4) _cell_volume 7532.83(12) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration . 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_IV_Table_2.2B '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_IV_Table_2.2B '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_IV_Table_2.2B '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_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C160 H204 N8 O8 S8 ' _chemical_formula_moiety ' C160 H204 N8 O8 S8 ' _chemical_compound_source ; ? ; _chemical_formula_weight 2623.96 _cell_measurement_reflns_used 227070 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _cell_measurement_temperature 180 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.23 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_max 0.46 _exptl_crystal_density_diffrn 1.157 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2824 _exptl_absorpt_coefficient_mu 0.176 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR97 (Altomare et al, 1999) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.97 _exptl_absorpt_correction_T_max 0.98 # Sheldrick geometric definitions 0.97 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 180 _diffrn_reflns_number 106913 _reflns_number_total 26438 _diffrn_reflns_av_R_equivalents 0.17 # Number of reflections with Friedels Law is 26438 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 26525 _diffrn_reflns_theta_min 1.108 _diffrn_reflns_theta_max 24.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -18 _reflns_limit_h_max 17 _reflns_limit_k_min -22 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 31 _refine_diff_density_min -1.42 _refine_diff_density_max 1.67 _refine_ls_number_reflns 12878 _refine_ls_number_restraints 459 _refine_ls_number_parameters 1648 #_refine_ls_R_factor_ref 0.1055 _refine_ls_wR_factor_ref 0.1243 _refine_ls_goodness_of_fit_ref 1.1964 #_reflns_number_all 26310 _refine_ls_R_factor_all 0.1625 _refine_ls_wR_factor_all 0.1573 # 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 12878 _refine_ls_R_factor_gt 0.1055 _refine_ls_wR_factor_gt 0.1243 _refine_ls_shift/su_max 0.036799 _refine_ls_structure_factor_coef F _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: 3.00 2.60 2.06 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999) SIR97: a new tool for crystal structure determination and refinement.J. App. Cryst. 32, 115-119 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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 -0.0769(3) 0.3540(3) -0.02374(19) 0.0361 1.0000 Uani . . . . . . N2 N 0.0836(3) 0.3112(3) -0.06584(19) 0.0336 1.0000 Uani . . . . . . N3 N -0.0375(3) 0.2440(3) -0.14662(18) 0.0349 1.0000 Uani . . . . . . N4 N -0.1989(3) 0.2827(3) -0.1038(2) 0.0376 1.0000 Uani . . . . . . S1 S -0.49571(14) 0.22721(13) 0.10118(10) 0.0747 1.0000 Uani . . . . . . S2 S -0.42330(14) 0.15867(11) 0.07994(9) 0.0660 1.0000 Uani . . . . . . S3 S 0.39789(14) 0.10456(11) -0.03764(8) 0.0625 1.0000 Uani . . . . . . S4 S 0.39064(14) 0.03866(12) -0.09856(8) 0.0634 1.0000 Uani . . . . . . O1 O -0.2257(3) 0.2414(3) 0.1215(2) 0.0569 1.0000 Uani . . . . . . O2 O -0.0738(3) 0.1751(3) 0.0942(2) 0.0592 1.0000 Uani . . . . . . O3 O 0.1437(4) -0.0358(3) 0.0525(2) 0.0680 1.0000 Uani . . . . . . O4 O 0.3302(4) -0.0513(4) 0.0593(3) 0.0865 1.0000 Uani . . . . . . C1 C -0.1496(4) 0.3726(3) -0.0091(2) 0.0381 1.0000 Uani . . . . . . C2 C -0.1201(4) 0.4273(3) 0.0337(2) 0.0401 1.0000 Uani . . . . . . C3 C -0.0286(4) 0.4384(3) 0.0444(2) 0.0395 1.0000 Uani . . . . . . C4 C -0.0032(4) 0.3923(3) 0.0089(2) 0.0377 1.0000 Uani . . . . . . C5 C 0.0860(4) 0.3879(3) 0.0097(2) 0.0392 1.0000 Uani . . . . . . C6 C 0.1246(4) 0.3504(3) -0.0217(2) 0.0367 1.0000 Uani . . . . . . C7 C 0.2191(4) 0.3480(3) -0.0136(2) 0.0393 1.0000 Uani . . . . . . C8 C 0.2314(4) 0.3070(3) -0.0529(3) 0.0398 1.0000 Uani . . . . . . C9 C 0.1456(4) 0.2833(3) -0.0870(2) 0.0347 1.0000 Uani . . . . . . C10 C 0.1233(4) 0.2427(3) -0.1323(2) 0.0337 1.0000 Uani . . . . . . C11 C 0.0363(4) 0.2252(3) -0.1621(2) 0.0335 1.0000 Uani . . . . . . C12 C 0.0080(4) 0.1850(3) -0.2119(2) 0.0374 1.0000 Uani . . . . . . C13 C -0.0821(4) 0.1807(3) -0.2250(2) 0.0404 1.0000 Uani . . . . . . C14 C -0.1098(4) 0.2162(3) -0.1833(2) 0.0370 1.0000 Uani . . . . . . C15 C -0.2001(4) 0.2150(3) -0.1820(2) 0.0385 1.0000 Uani . . . . . . C16 C -0.2399(4) 0.2407(3) -0.1458(2) 0.0374 1.0000 Uani . . . . . . C17 C -0.3359(4) 0.2259(4) -0.1464(2) 0.0423 1.0000 Uani . . . . . . C18 C -0.3501(4) 0.2591(3) -0.1043(3) 0.0404 1.0000 Uani . . . . . . C19 C -0.2627(4) 0.2979(3) -0.0774(3) 0.0397 1.0000 Uani . . . . . . C20 C -0.2397(4) 0.3426(3) -0.0334(2) 0.0392 1.0000 Uani . . . . . . C21 C -0.3143(4) 0.3611(3) -0.0112(3) 0.0414 1.0000 Uani . . . . . . C22 C -0.3334(4) 0.3312(4) 0.0345(3) 0.0429 1.0000 Uani . . . . . . C23 C -0.4019(4) 0.3484(4) 0.0569(3) 0.0448 1.0000 Uani . . . . . . C24 C -0.4521(4) 0.3946(4) 0.0323(3) 0.0476 1.0000 Uani . . . . . . C25 C -0.4352(5) 0.4236(4) -0.0128(3) 0.0499 1.0000 Uani . . . . . . C26 C -0.3656(5) 0.4070(4) -0.0342(3) 0.0443 1.0000 Uani . . . . . . C27 C 0.1956(4) 0.2123(3) -0.1496(2) 0.0358 1.0000 Uani . . . . . . C28 C 0.2069(4) 0.1443(3) -0.1361(2) 0.0386 1.0000 Uani . . . . . . C29 C 0.2700(4) 0.1139(4) -0.1527(3) 0.0454 1.0000 Uani . . . . . . C30 C 0.3250(4) 0.1532(4) -0.1837(3) 0.0493 1.0000 Uani . . . . . . C31 C 0.3159(5) 0.2222(4) -0.1962(3) 0.0518 1.0000 Uani . . . . . . C32 C 0.2520(4) 0.2523(4) -0.1802(2) 0.0419 1.0000 Uani . . . . . . C33 C -0.4186(5) 0.3178(4) 0.1062(3) 0.0548 1.0000 Uani . . . . . . C34 C -0.3474(5) 0.1497(4) 0.1376(3) 0.0621 1.0000 Uani . . . . . . C35 C -0.2502(5) 0.1668(4) 0.1307(3) 0.0556 1.0000 Uani . . . . . . C36 C -0.1323(5) 0.2713(4) 0.1241(3) 0.0599 1.0000 Uani . . . . . . C37 C -0.0920(5) 0.2449(4) 0.0824(3) 0.0554 1.0000 Uani . . . . . . C38 C -0.0204(5) 0.1486(4) 0.0667(3) 0.0521 1.0000 Uani . . . . . . C39 C 0.0084(5) 0.1800(4) 0.0247(3) 0.0552 1.0000 Uani . . . . . . C40 C 0.0637(6) 0.1474(4) -0.0002(3) 0.0606 1.0000 Uani . . . . . . C41 C 0.0903(6) 0.0860(4) 0.0167(3) 0.0613 1.0000 Uani . . . . . . C42 C 0.0879(5) -0.0106(4) 0.0788(3) 0.0541 1.0000 Uani . . . . . . C43 C 0.0596(5) -0.0415(4) 0.1207(3) 0.0607 1.0000 Uani . . . . . . C44 C 0.0043(5) -0.0102(4) 0.1453(3) 0.0605 1.0000 Uani . . . . . . C45 C -0.0233(5) 0.0508(4) 0.1283(3) 0.0553 1.0000 Uani . . . . . . C46 C 0.0049(4) 0.0835(4) 0.0855(3) 0.0479 1.0000 Uani . . . . . . C47 C 0.0614(5) 0.0531(4) 0.0597(3) 0.0526 1.0000 Uani . . . . . . C48 C 0.1781(6) -0.0976(4) 0.0706(3) 0.0643 1.0000 Uani . . . . . . C49 C 0.2501(7) -0.1045(5) 0.0409(4) 0.0776 1.0000 Uani . . . . . . C50 C 0.3797(6) -0.0119(6) 0.0241(4) 0.0823 1.0000 Uani . . . . . . C51 C 0.3350(6) 0.0480(5) 0.0029(4) 0.0737 1.0000 Uani . . . . . . C52 C 0.2816(5) 0.0395(4) -0.1373(3) 0.0616 1.0000 Uani . . . . . . C53 C 0.3223(4) 0.2918(4) -0.0592(3) 0.0535 1.0000 Uani . . . . . . C54 C -0.1732(5) 0.4666(4) 0.0608(3) 0.0485 1.0000 Uani . . . . . . C55 C -0.4409(5) 0.2517(4) -0.0891(3) 0.0551 1.0000 Uani . . . . . . C56 C 0.0619(4) 0.1546(4) -0.2442(2) 0.0448 1.0000 Uani . . . . . . C57 C 0.2876(5) 0.3837(5) 0.0305(3) 0.0638 1.0000 Uani D U . . . . C58 C 0.3139(6) 0.3312(6) 0.0691(3) 0.0854 1.0000 Uani D U . . . . C59 C 0.2456(15) 0.3025(13) 0.1014(9) 0.0941 0.5000 Uani D U . . . . C259 C 0.2400(15) 0.2935(12) 0.0946(9) 0.0950 0.5000 Uani D U . . . . C60 C 0.2617(7) 0.2393(6) 0.1318(4) 0.1018 1.0000 Uani D U . . . . C61 C 0.2071(14) 0.2052(11) 0.1669(7) 0.1076 0.5000 Uani D U . . . . C62 C 0.2329(16) 0.1378(11) 0.1913(8) 0.1109 0.5000 Uani D U . . . . C261 C 0.2657(16) 0.1665(9) 0.1153(8) 0.1099 0.5000 Uani D U . . . . C262 C 0.2761(17) 0.1116(10) 0.1528(9) 0.1145 0.5000 Uani D U . . . . C63 C 0.0352(5) 0.4881(4) 0.0850(3) 0.0564 1.0000 Uani D U . . . . C64 C 0.0473(6) 0.4495(5) 0.1347(3) 0.0719 1.0000 Uani D U . . . . C65 C 0.1193(7) 0.4911(6) 0.1756(3) 0.0908 1.0000 Uani D U . . . . C66 C 0.1279(8) 0.4528(6) 0.2248(4) 0.1083 1.0000 Uani D U . . . . C67 C 0.1445(9) 0.3786(7) 0.2233(4) 0.1195 1.0000 Uani D U . . . . C68 C 0.0721(16) 0.3164(10) 0.2268(10) 0.1253 0.5000 Uani D U . 3 1 . C268 C 0.1458(19) 0.3344(12) 0.2687(8) 0.1189 0.5000 Uani D U . 3 2 . C69 C -0.4047(3) 0.1763(3) -0.1856(2) 0.0549 1.0000 Uani D U . . . . C70 C -0.4078(4) 0.0967(3) -0.1775(2) 0.0637 1.0000 Uani D U . . . . C71 C -0.4747(5) 0.0463(3) -0.2175(3) 0.0899 1.0000 Uani D U . . . . C72 C -0.4694(6) -0.0316(4) -0.2157(3) 0.1098 1.0000 Uani D U . . . . C73 C -0.5356(6) -0.0823(4) -0.2545(4) 0.1289 1.0000 Uani D U . . . . C74 C -0.5210(7) -0.1586(5) -0.2540(5) 0.1415 1.0000 Uani D U . . . . C75 C -0.1446(3) 0.1435(3) -0.2713(2) 0.0552 1.0000 Uani D U . . . . C76 C -0.1886(4) 0.0656(3) -0.2651(2) 0.0715 1.0000 Uani D U . . . . C77 C -0.2476(5) 0.0241(3) -0.3108(3) 0.0883 1.0000 Uani D U . . . . C78 C -0.2758(6) -0.0575(4) -0.3041(3) 0.1141 1.0000 Uani D U . . . . C79 C -0.3231(6) -0.1054(4) -0.3479(4) 0.1312 1.0000 Uani D U . . . . C80 C -0.3457(7) -0.1864(5) -0.3455(5) 0.1380 1.0000 Uani D U . . . . N5 N -0.1884(4) -0.6034(3) -0.6342(2) 0.0433 1.0000 Uani . . . . . . N6 N -0.1787(3) -0.6484(3) -0.5224(2) 0.0402 1.0000 Uani . . . . . . N7 N -0.1141(3) -0.5053(3) -0.4918(2) 0.0402 1.0000 Uani . . . . . . N8 N -0.1318(4) -0.4592(3) -0.6038(2) 0.0436 1.0000 Uani . . . . . . S5 S -0.4034(2) -0.73515(18) -0.31710(15) 0.1094 1.0000 Uani . . . . . . S6 S -0.5169(3) -0.7452(3) -0.28799(19) 0.1689 1.0000 Uani . . . . . . S7 S -0.58290(18) -0.46408(18) -0.83249(12) 0.0987 1.0000 Uani . . . . . . S8 S -0.44978(16) -0.41455(13) -0.82237(12) 0.0836 1.0000 Uani . . . . . . O5 O -0.6434(4) -0.6271(4) -0.3791(3) 0.0913 1.0000 Uani . . . . . . O6 O -0.5994(4) -0.5702(4) -0.4707(2) 0.0743 1.0000 Uani . . . . . . O7 O -0.5074(4) -0.6322(3) -0.6695(2) 0.0673 1.0000 Uani . . . . . . O8 O -0.4932(4) -0.5875(3) -0.7689(3) 0.0814 1.0000 Uani . . . . . . C101 C -0.1882(4) -0.5775(4) -0.6827(2) 0.0452 1.0000 Uani . . . . . . C102 C -0.2035(5) -0.6405(4) -0.7185(3) 0.0507 1.0000 Uani . . . . . . C103 C -0.2162(5) -0.7010(4) -0.6924(3) 0.0519 1.0000 Uani . . . . . . C104 C -0.2069(5) -0.6772(4) -0.6393(3) 0.0474 1.0000 Uani . . . . . . C105 C -0.2195(5) -0.7258(4) -0.6014(3) 0.0502 1.0000 Uani . . . . . . C106 C -0.2115(4) -0.7123(4) -0.5489(3) 0.0452 1.0000 Uani . . . . . . C107 C -0.2365(5) -0.7683(4) -0.5146(3) 0.0534 1.0000 Uani . . . . . . C108 C -0.2183(5) -0.7361(4) -0.4674(3) 0.0508 1.0000 Uani . . . . . . C109 C -0.1800(4) -0.6588(4) -0.4722(3) 0.0424 1.0000 Uani . . . . . . C110 C -0.1489(4) -0.6031(4) -0.4347(3) 0.0432 1.0000 Uani . . . . . . C111 C -0.1135(4) -0.5291(4) -0.4437(2) 0.0408 1.0000 Uani . . . . . . C112 C -0.0763(4) -0.4674(4) -0.4064(2) 0.0410 1.0000 Uani . . . . . . C113 C -0.0573(4) -0.4084(4) -0.4338(3) 0.0450 1.0000 Uani . . . . . . C114 C -0.0822(4) -0.4312(4) -0.4869(2) 0.0387 1.0000 Uani . . . . . . C115 C -0.0801(4) -0.3837(3) -0.5254(3) 0.0426 1.0000 Uani . . . . . . C116 C -0.1088(4) -0.3948(4) -0.5769(3) 0.0433 1.0000 Uani . . . . . . C117 C -0.1245(5) -0.3384(4) -0.6115(3) 0.0457 1.0000 Uani . . . . . . C118 C -0.1538(4) -0.3709(4) -0.6584(3) 0.0456 1.0000 Uani . . . . . . C119 C -0.1567(4) -0.4477(4) -0.6541(3) 0.0442 1.0000 Uani . . . . . . C120 C -0.1791(4) -0.5036(4) -0.6921(2) 0.0433 1.0000 Uani . . . . . . C121 C -0.1941(5) -0.4821(4) -0.7456(3) 0.0471 1.0000 Uani . . . . . . C122 C -0.2823(5) -0.4913(4) -0.7722(3) 0.0561 1.0000 Uani . . . . . . C123 C -0.2992(6) -0.4712(4) -0.8217(3) 0.0546 1.0000 Uani . . . . . . C124 C -0.2274(6) -0.4406(4) -0.8447(3) 0.0565 1.0000 Uani . . . . . . C125 C -0.1389(6) -0.4306(4) -0.8184(3) 0.0595 1.0000 Uani . . . . . . C126 C -0.1227(5) -0.4522(4) -0.7692(3) 0.0554 1.0000 Uani . . . . . . C127 C -0.1563(4) -0.6223(4) -0.3812(3) 0.0440 1.0000 Uani . . . . . . C128 C -0.2355(5) -0.6200(4) -0.3633(3) 0.0497 1.0000 Uani . . . . . . C129 C -0.2448(6) -0.6378(5) -0.3146(3) 0.0676 1.0000 Uani . . . . . . C130 C -0.1731(7) -0.6586(5) -0.2829(3) 0.0669 1.0000 Uani . . . . . . C131 C -0.0962(5) -0.6616(4) -0.3005(3) 0.0599 1.0000 Uani . . . . . . C132 C -0.0869(5) -0.6433(4) -0.3488(3) 0.0531 1.0000 Uani . . . . . . C133 C -0.3950(6) -0.4816(5) -0.8487(3) 0.0738 1.0000 Uani . . . . . . C134 C -0.5972(7) -0.5106(7) -0.7749(4) 0.0891 1.0000 Uani . . . . . . C135 C -0.5869(6) -0.5877(6) -0.7738(4) 0.0801 1.0000 Uani . . . . . . C136 C -0.4718(7) -0.6543(5) -0.7500(4) 0.0765 1.0000 Uani . . . . . . C137 C -0.4392(6) -0.6484(5) -0.6946(4) 0.0719 1.0000 Uani . . . . . . C138 C -0.4920(5) -0.6290(5) -0.6183(3) 0.0633 1.0000 Uani . . . . . . C139 C -0.4211(6) -0.6502(6) -0.5878(4) 0.0765 1.0000 Uani . . . . . . C140 C -0.4135(6) -0.6460(6) -0.5351(4) 0.0798 1.0000 Uani . . . . . . C141 C -0.4747(5) -0.6210(5) -0.5129(3) 0.0675 1.0000 Uani . . . . . . C142 C -0.6140(5) -0.5716(5) -0.5221(4) 0.0654 1.0000 Uani . . . . . . C143 C -0.6828(5) -0.5492(5) -0.5525(4) 0.0729 1.0000 Uani . . . . . . C144 C -0.6883(6) -0.5527(6) -0.6039(4) 0.0764 1.0000 Uani . . . . . . C145 C -0.6292(5) -0.5787(5) -0.6257(3) 0.0660 1.0000 Uani . . . . . . C146 C -0.5566(5) -0.6022(4) -0.5961(3) 0.0532 1.0000 Uani . . . . . . C147 C -0.5482(5) -0.5989(4) -0.5448(3) 0.0588 1.0000 Uani . . . . . . C148 C -0.6655(6) -0.5469(6) -0.4458(4) 0.0779 1.0000 Uani . . . . . . C149 C -0.6350(6) -0.5518(6) -0.3922(4) 0.0825 1.0000 Uani . . . . . . C150 C -0.5809(7) -0.6375(7) -0.3414(4) 0.0922 1.0000 Uani . . . . . . C151 C -0.5949(8) -0.7189(9) -0.3359(6) 0.1323 1.0000 Uani . . . . . . C152 C -0.3330(8) -0.6409(7) -0.2970(4) 0.0994 1.0000 Uani . . . . . . C153 C -0.2388(6) -0.7745(4) -0.4202(3) 0.0641 1.0000 Uani . . . . . . C154 C -0.2011(7) -0.6383(5) -0.7750(3) 0.0732 1.0000 Uani . . . . . . C155 C -0.1847(6) -0.3321(4) -0.7046(3) 0.0600 1.0000 Uani . . . . . . C156 C -0.0581(5) -0.4677(4) -0.3505(3) 0.0520 1.0000 Uani . . . . . . C157 C -0.2799(5) -0.8454(4) -0.5312(3) 0.1777 1.0000 Uani D U . . . . C158 C -0.3825(6) -0.8586(4) -0.5424(4) 0.1963 1.0000 Uani D U . . . . C159 C -0.4255(7) -0.9398(4) -0.5562(5) 0.2149 1.0000 Uani D U . . . . C160 C -0.5231(8) -0.9645(5) -0.5574(6) 0.2298 1.0000 Uani D U . . . . C161 C -0.5713(9) -1.0371(6) -0.5841(6) 0.2378 1.0000 Uani D U . . . . C162 C -0.5160(9) -1.0742(7) -0.6090(6) 0.2407 1.0000 Uani D U . . . . C163 C -0.2312(8) -0.7775(5) -0.7116(4) 0.0889 1.0000 Uani D U . . . . C164 C -0.1457(8) -0.8057(5) -0.7079(4) 0.0987 1.0000 Uani D U . . . . C165 C -0.1638(8) -0.8852(5) -0.7241(5) 0.1109 1.0000 Uani D U . . . . C166 C -0.0872(13) -0.9119(12) -0.7366(8) 0.1139 0.5000 Uani D U . 5 1 . C167 C -0.0088(14) -0.8987(13) -0.6931(9) 0.1196 0.5000 Uani D U . 5 1 . C168 C 0.0573(16) -0.9441(14) -0.6943(10) 0.1224 0.5000 Uani D U . 5 1 . C366 C -0.188(2) -0.9464(7) -0.6889(8) 0.1198 0.5000 Uani D U . 5 2 . C367 C -0.194(2) -1.0213(8) -0.7031(9) 0.1173 0.5000 Uani D U . 5 2 . C368 C -0.2178(19) -1.0953(9) -0.6836(8) 0.1068 0.5000 Uani D U . 5 2 . C169 C -0.1120(5) -0.2600(4) -0.5960(3) 0.0753 1.0000 Uani D U . . . . C170 C -0.0198(6) -0.2133(4) -0.5978(4) 0.0932 1.0000 Uani D U . . . . C171 C -0.0108(7) -0.1348(4) -0.5808(5) 0.1211 1.0000 Uani D U . . . . C172 C 0.0761(8) -0.0840(5) -0.5768(6) 0.1488 1.0000 Uani D U . . . . C173 C 0.0869(9) -0.0084(6) -0.5545(6) 0.1667 1.0000 Uani D U . . . . C174 C 0.1820(9) 0.0344(7) -0.5438(6) 0.1774 1.0000 Uani D U . . . . C175 C -0.0229(5) -0.3299(4) -0.4142(3) 0.0623 1.0000 Uani D U . . . . C176 C -0.0951(6) -0.2904(5) -0.4107(3) 0.0755 1.0000 Uani D U . . . . C177 C -0.1607(10) -0.2775(10) -0.4522(6) 0.0731 0.5000 Uani D U . 1 1 . C178 C -0.2374(10) -0.2427(10) -0.4450(6) 0.0777 0.5000 Uani D U . 1 1 . C179 C -0.2962(11) -0.2287(11) -0.4949(7) 0.0860 0.5000 Uani D U . 1 1 . C180 C -0.3729(12) -0.1946(12) -0.4869(8) 0.0924 0.5000 Uani D U . 1 1 . C377 C -0.1391(12) -0.2911(11) -0.3680(7) 0.0898 0.5000 Uani D U . 1 2 . C378 C -0.2112(13) -0.2464(12) -0.3709(7) 0.1001 0.5000 Uani D U . 1 2 . C379 C -0.2488(14) -0.2464(13) -0.3238(8) 0.1058 0.5000 Uani D U . 1 2 . C380 C -0.3111(16) -0.2020(14) -0.3155(9) 0.1092 0.5000 Uani D U . 1 2 . H1 H -0.1365 0.3055 -0.0925 0.0500 1.0000 Uiso . . . . . . H2 H 0.0183 0.3043 -0.0818 0.0500 1.0000 Uiso . . . . . . H3 H -0.1571 -0.6013 -0.5414 0.0500 1.0000 Uiso . . . . . . H4 H -0.1335 -0.5092 -0.5949 0.0500 1.0000 Uiso . . . . . . H51 H 0.1301 0.4171 0.0381 0.0466 1.0000 Uiso . . . . . . H151 H -0.2434 0.1913 -0.2127 0.0457 1.0000 Uiso . . . . . . H221 H -0.2975 0.2972 0.0512 0.0542 1.0000 Uiso . . . . . . H241 H -0.5016 0.4070 0.0477 0.0587 1.0000 Uiso . . . . . . H251 H -0.4726 0.4563 -0.0300 0.0609 1.0000 Uiso . . . . . . H261 H -0.3527 0.4286 -0.0667 0.0534 1.0000 Uiso . . . . . . H281 H 0.1680 0.1164 -0.1135 0.0470 1.0000 Uiso . . . . . . H301 H 0.3706 0.1315 -0.1967 0.0606 1.0000 Uiso . . . . . . H311 H 0.3569 0.2509 -0.2174 0.0636 1.0000 Uiso . . . . . . H321 H 0.2456 0.3020 -0.1901 0.0504 1.0000 Uiso . . . . . . H331 H -0.4451 0.3522 0.1241 0.0705 1.0000 Uiso . . . . . . H332 H -0.3594 0.3141 0.1266 0.0705 1.0000 Uiso . . . . . . H341 H -0.3544 0.1840 0.1644 0.0756 1.0000 Uiso . . . . . . H342 H -0.3636 0.0987 0.1485 0.0756 1.0000 Uiso . . . . . . H351 H -0.2108 0.1559 0.1619 0.0667 1.0000 Uiso . . . . . . H352 H -0.2434 0.1369 0.1013 0.0667 1.0000 Uiso . . . . . . H361 H -0.1231 0.3253 0.1228 0.0700 1.0000 Uiso . . . . . . H362 H -0.0995 0.2587 0.1570 0.0700 1.0000 Uiso . . . . . . H371 H -0.0345 0.2800 0.0794 0.0669 1.0000 Uiso . . . . . . H372 H -0.1354 0.2406 0.0498 0.0669 1.0000 Uiso . . . . . . H391 H -0.0098 0.2252 0.0121 0.0671 1.0000 Uiso . . . . . . H401 H 0.0842 0.1696 -0.0309 0.0754 1.0000 Uiso . . . . . . H411 H 0.1303 0.0643 -0.0015 0.0790 1.0000 Uiso . . . . . . H431 H 0.0786 -0.0863 0.1335 0.0740 1.0000 Uiso . . . . . . H441 H -0.0158 -0.0326 0.1761 0.0728 1.0000 Uiso . . . . . . H451 H -0.0636 0.0720 0.1464 0.0662 1.0000 Uiso . . . . . . H481 H 0.2043 -0.0897 0.1074 0.0798 1.0000 Uiso . . . . . . H482 H 0.1285 -0.1426 0.0650 0.0798 1.0000 Uiso . . . . . . H491 H 0.2627 -0.1541 0.0444 0.0976 1.0000 Uiso . . . . . . H492 H 0.2288 -0.0971 0.0045 0.0976 1.0000 Uiso . . . . . . H501 H 0.4426 0.0102 0.0416 0.1020 1.0000 Uiso . . . . . . H502 H 0.3814 -0.0460 -0.0042 0.1020 1.0000 Uiso . . . . . . H511 H 0.3285 0.0790 0.0317 0.0910 1.0000 Uiso . . . . . . H512 H 0.2740 0.0251 -0.0168 0.0910 1.0000 Uiso . . . . . . H521 H 0.2743 0.0083 -0.1686 0.0749 1.0000 Uiso . . . . . . H522 H 0.2334 0.0186 -0.1177 0.0749 1.0000 Uiso . . . . . . H531 H 0.3142 0.2607 -0.0907 0.0642 1.0000 Uiso . . . . . . H532 H 0.3661 0.3388 -0.0617 0.0642 1.0000 Uiso . . . . . . H533 H 0.3460 0.2659 -0.0294 0.0642 1.0000 Uiso . . . . . . H541 H -0.1315 0.5000 0.0880 0.0605 1.0000 Uiso . . . . . . H542 H -0.2060 0.4956 0.0364 0.0605 1.0000 Uiso . . . . . . H543 H -0.2178 0.4306 0.0760 0.0605 1.0000 Uiso . . . . . . H551 H -0.4340 0.2811 -0.0570 0.0657 1.0000 Uiso . . . . . . H552 H -0.4823 0.2698 -0.1163 0.0657 1.0000 Uiso . . . . . . H553 H -0.4669 0.1995 -0.0840 0.0657 1.0000 Uiso . . . . . . H561 H 0.0214 0.1306 -0.2756 0.0542 1.0000 Uiso . . . . . . H562 H 0.1098 0.1948 -0.2533 0.0542 1.0000 Uiso . . . . . . H563 H 0.0908 0.1181 -0.2252 0.0542 1.0000 Uiso . . . . . . H571 H 0.3429 0.4094 0.0180 0.0748 1.0000 Uiso . . . . . . H572 H 0.2623 0.4199 0.0474 0.0748 1.0000 Uiso . . . . . . H581 H 0.3708 0.3567 0.0918 0.0966 1.0000 Uiso . . . . . . H582 H 0.3253 0.2889 0.0507 0.0966 1.0000 Uiso . . . . . . H591 H 0.2443 0.3429 0.1253 0.1060 0.5000 Uiso . . . 4 1 . H592 H 0.1854 0.2870 0.0788 0.1060 0.5000 Uiso . . . 4 1 . H2591 H 0.2197 0.3316 0.1128 0.1065 0.5000 Uiso . . . 4 2 . H2592 H 0.1893 0.2676 0.0679 0.1065 0.5000 Uiso . . . 4 2 . H601 H 0.3240 0.2557 0.1520 0.1140 1.0000 Uiso . . . . . . H602 H 0.2607 0.1998 0.1067 0.1140 1.0000 Uiso . . . . . . H611 H 0.2110 0.2421 0.1946 0.1202 0.5000 Uiso . . . 2 1 . H612 H 0.1433 0.1903 0.1485 0.1202 0.5000 Uiso . . . 2 1 . H2611 H 0.3179 0.1723 0.0972 0.1230 0.5000 Uiso . . . 2 2 . H2612 H 0.2084 0.1464 0.0911 0.1230 0.5000 Uiso . . . 2 2 . H2621 H 0.2776 0.0650 0.1353 0.1283 0.5000 Uiso . . . . . . H2622 H 0.3337 0.1291 0.1774 0.1283 0.5000 Uiso . . . . . . H2623 H 0.2241 0.1032 0.1713 0.1283 0.5000 Uiso . . . . . . H621 H 0.1909 0.1184 0.2149 0.1233 0.5000 Uiso . . . . . . H622 H 0.2961 0.1514 0.2105 0.1233 0.5000 Uiso . . . . . . H623 H 0.2284 0.0996 0.1644 0.1233 0.5000 Uiso . . . . . . H631 H 0.0105 0.5317 0.0903 0.0687 1.0000 Uiso . . . . . . H632 H 0.0950 0.5038 0.0743 0.0687 1.0000 Uiso . . . . . . H641 H -0.0112 0.4401 0.1473 0.0848 1.0000 Uiso . . . . . . H642 H 0.0629 0.4022 0.1276 0.0848 1.0000 Uiso . . . . . . H651 H 0.1051 0.5392 0.1821 0.1055 1.0000 Uiso . . . . . . H652 H 0.1784 0.4992 0.1636 0.1055 1.0000 Uiso . . . . . . H661 H 0.1791 0.4837 0.2489 0.1260 1.0000 Uiso . . . . . . H662 H 0.0705 0.4494 0.2379 0.1260 1.0000 Uiso . . . . . . H671 H 0.1947 0.3771 0.2519 0.1396 1.0000 Uiso . . . . . . H672 H 0.1648 0.3718 0.1905 0.1396 1.0000 Uiso . . . . . . H681 H 0.0944 0.2708 0.2253 0.1455 0.5000 Uiso . . . 3 1 . H682 H 0.0508 0.3205 0.2596 0.1455 0.5000 Uiso . . . 3 1 . H683 H 0.0209 0.3152 0.1982 0.1455 0.5000 Uiso . . . 3 1 . H691 H -0.4655 0.1855 -0.1843 0.0655 1.0000 Uiso . . . . . . H692 H -0.3892 0.1877 -0.2197 0.0655 1.0000 Uiso . . . . . . H701 H -0.4250 0.0852 -0.1439 0.0765 1.0000 Uiso . . . . . . H702 H -0.3464 0.0880 -0.1778 0.0765 1.0000 Uiso . . . . . . H711 H -0.5369 0.0493 -0.2133 0.1061 1.0000 Uiso . . . . . . H712 H -0.4639 0.0636 -0.2513 0.1061 1.0000 Uiso . . . . . . H721 H -0.4796 -0.0486 -0.1816 0.1302 1.0000 Uiso . . . . . . H722 H -0.4074 -0.0345 -0.2202 0.1302 1.0000 Uiso . . . . . . H731 H -0.5978 -0.0838 -0.2481 0.1514 1.0000 Uiso . . . . . . H732 H -0.5300 -0.0632 -0.2886 0.1514 1.0000 Uiso . . . . . . H741 H -0.5670 -0.1899 -0.2807 0.1664 1.0000 Uiso . . . . . . H742 H -0.5270 -0.1786 -0.2202 0.1664 1.0000 Uiso . . . . . . H743 H -0.4592 -0.1580 -0.2608 0.1664 1.0000 Uiso . . . . . . H751 H -0.1932 0.1708 -0.2806 0.0656 1.0000 Uiso . . . . . . H752 H -0.1093 0.1450 -0.2992 0.0656 1.0000 Uiso . . . . . . H761 H -0.2264 0.0649 -0.2384 0.0829 1.0000 Uiso . . . . . . H762 H -0.1395 0.0395 -0.2535 0.0829 1.0000 Uiso . . . . . . H771 H -0.2140 0.0317 -0.3396 0.1013 1.0000 Uiso . . . . . . H772 H -0.3033 0.0436 -0.3188 0.1013 1.0000 Uiso . . . . . . H781 H -0.3162 -0.0641 -0.2783 0.1301 1.0000 Uiso . . . . . . H782 H -0.2197 -0.0743 -0.2906 0.1301 1.0000 Uiso . . . . . . H791 H -0.3817 -0.0910 -0.3589 0.1486 1.0000 Uiso . . . . . . H792 H -0.2851 -0.0943 -0.3746 0.1486 1.0000 Uiso . . . . . . H801 H -0.3779 -0.2088 -0.3794 0.1557 1.0000 Uiso . . . . . . H802 H -0.3855 -0.2007 -0.3200 0.1557 1.0000 Uiso . . . . . . H803 H -0.2890 -0.2040 -0.3357 0.1557 1.0000 Uiso . . . . . . H1051 H -0.2370 -0.7783 -0.6130 0.0600 1.0000 Uiso . . . . . . H1151 H -0.0528 -0.3318 -0.5140 0.0526 1.0000 Uiso . . . . . . H1221 H -0.3341 -0.5127 -0.7551 0.0659 1.0000 Uiso . . . . . . H1241 H -0.2388 -0.4254 -0.8803 0.0704 1.0000 Uiso . . . . . . H1251 H -0.0872 -0.4080 -0.8352 0.0748 1.0000 Uiso . . . . . . H1261 H -0.0593 -0.4460 -0.7508 0.0676 1.0000 Uiso . . . . . . H1281 H -0.2861 -0.6052 -0.3861 0.0617 1.0000 Uiso . . . . . . H1301 H -0.1785 -0.6712 -0.2474 0.0795 1.0000 Uiso . . . . . . H1311 H -0.0461 -0.6773 -0.2779 0.0692 1.0000 Uiso . . . . . . H1321 H -0.0297 -0.6450 -0.3608 0.0621 1.0000 Uiso . . . . . . H1331 H -0.3957 -0.4741 -0.8855 0.0833 1.0000 Uiso . . . . . . H1332 H -0.4290 -0.5320 -0.8442 0.0833 1.0000 Uiso . . . . . . H1341 H -0.6592 -0.5106 -0.7687 0.1058 1.0000 Uiso . . . . . . H1342 H -0.5515 -0.4821 -0.7468 0.1058 1.0000 Uiso . . . . . . H1351 H -0.6209 -0.6149 -0.8058 0.0922 1.0000 Uiso . . . . . . H1352 H -0.6110 -0.6115 -0.7444 0.0922 1.0000 Uiso . . . . . . H1361 H -0.5273 -0.6944 -0.7580 0.0924 1.0000 Uiso . . . . . . H1362 H -0.4237 -0.6659 -0.7671 0.0924 1.0000 Uiso . . . . . . H1371 H -0.4253 -0.6956 -0.6831 0.0893 1.0000 Uiso . . . . . . H1372 H -0.3834 -0.6087 -0.6863 0.0893 1.0000 Uiso . . . . . . H1391 H -0.3755 -0.6685 -0.6034 0.0976 1.0000 Uiso . . . . . . H1401 H -0.3623 -0.6615 -0.5134 0.0996 1.0000 Uiso . . . . . . H1411 H -0.4687 -0.6180 -0.4753 0.0830 1.0000 Uiso . . . . . . H1431 H -0.7286 -0.5306 -0.5372 0.0918 1.0000 Uiso . . . . . . H1441 H -0.7378 -0.5353 -0.6257 0.0938 1.0000 Uiso . . . . . . H1451 H -0.6365 -0.5816 -0.6634 0.0794 1.0000 Uiso . . . . . . H1481 H -0.7266 -0.5795 -0.4568 0.0981 1.0000 Uiso . . . . . . H1482 H -0.6681 -0.4957 -0.4538 0.0981 1.0000 Uiso . . . . . . H1491 H -0.6724 -0.5288 -0.3729 0.1006 1.0000 Uiso . . . . . . H1492 H -0.5703 -0.5254 -0.3830 0.1006 1.0000 Uiso . . . . . . H1501 H -0.5194 -0.6172 -0.3491 0.1130 1.0000 Uiso . . . . . . H1502 H -0.5874 -0.6133 -0.3095 0.1130 1.0000 Uiso . . . . . . H1511 H -0.5904 -0.7418 -0.3687 0.1675 1.0000 Uiso . . . . . . H1512 H -0.6568 -0.7376 -0.3282 0.1675 1.0000 Uiso . . . . . . H1521 H -0.3633 -0.6032 -0.3134 0.1311 1.0000 Uiso . . . . . . H1522 H -0.3229 -0.6330 -0.2595 0.1311 1.0000 Uiso . . . . . . H1531 H -0.2188 -0.7389 -0.3904 0.0739 1.0000 Uiso . . . . . . H1532 H -0.2059 -0.8146 -0.4148 0.0739 1.0000 Uiso . . . . . . H1533 H -0.3051 -0.7952 -0.4241 0.0739 1.0000 Uiso . . . . . . H1541 H -0.2139 -0.6891 -0.7898 0.0891 1.0000 Uiso . . . . . . H1542 H -0.2479 -0.6131 -0.7919 0.0891 1.0000 Uiso . . . . . . H1543 H -0.1401 -0.6114 -0.7802 0.0891 1.0000 Uiso . . . . . . H1551 H -0.2030 -0.3672 -0.7347 0.0743 1.0000 Uiso . . . . . . H1552 H -0.1342 -0.2915 -0.7105 0.0743 1.0000 Uiso . . . . . . H1553 H -0.2372 -0.3119 -0.6994 0.0743 1.0000 Uiso . . . . . . H1561 H -0.0328 -0.4168 -0.3361 0.0612 1.0000 Uiso . . . . . . H1562 H -0.0136 -0.4982 -0.3395 0.0612 1.0000 Uiso . . . . . . H1563 H -0.1156 -0.4882 -0.3382 0.0612 1.0000 Uiso . . . . . . H1571 H -0.2584 -0.8577 -0.5625 0.1998 1.0000 Uiso . . . . . . H1572 H -0.2618 -0.8776 -0.5039 0.1998 1.0000 Uiso . . . . . . H1581 H -0.4010 -0.8290 -0.5712 0.2206 1.0000 Uiso . . . . . . H1582 H -0.4040 -0.8436 -0.5118 0.2206 1.0000 Uiso . . . . . . H1591 H -0.4137 -0.9507 -0.5906 0.2413 1.0000 Uiso . . . . . . H1592 H -0.3944 -0.9688 -0.5310 0.2413 1.0000 Uiso . . . . . . H1601 H -0.5524 -0.9267 -0.5743 0.2589 1.0000 Uiso . . . . . . H1602 H -0.5325 -0.9672 -0.5216 0.2589 1.0000 Uiso . . . . . . H1611 H -0.6219 -1.0287 -0.6103 0.2681 1.0000 Uiso . . . . . . H1612 H -0.5964 -1.0698 -0.5585 0.2681 1.0000 Uiso . . . . . . H1621 H -0.5537 -1.1213 -0.6254 0.2718 1.0000 Uiso . . . . . . H1622 H -0.4909 -1.0428 -0.6352 0.2718 1.0000 Uiso . . . . . . H1623 H -0.4653 -1.0839 -0.5835 0.2718 1.0000 Uiso . . . . . . H1631 H -0.2608 -0.7810 -0.7479 0.1089 1.0000 Uiso . . . . . . H1632 H -0.2723 -0.8090 -0.6917 0.1089 1.0000 Uiso . . . . . . H1641 H -0.1064 -0.7769 -0.7299 0.1215 1.0000 Uiso . . . . . . H1642 H -0.1135 -0.7990 -0.6720 0.1215 1.0000 Uiso . . . . . . H1651 H -0.2124 -0.8941 -0.7547 0.1343 1.0000 Uiso . . . . . . H1652 H -0.1857 -0.9141 -0.6960 0.1343 1.0000 Uiso . . . . . . H3661 H -0.2475 -0.9438 -0.6807 0.1421 0.5000 Uiso . . . . . . H3662 H -0.1406 -0.9349 -0.6576 0.1421 0.5000 Uiso . . . . . . H3671 H -0.2376 -1.0271 -0.7359 0.1384 0.5000 Uiso . . . . . . H3672 H -0.1322 -1.0195 -0.7098 0.1384 0.5000 Uiso . . . . . . H3681 H -0.2120 -1.1321 -0.7091 0.1267 0.5000 Uiso . . . . . . H3682 H -0.2813 -1.1055 -0.6775 0.1267 0.5000 Uiso . . . . . . H3683 H -0.1759 -1.0980 -0.6513 0.1267 0.5000 Uiso . . . . . . H1661 H -0.1072 -0.9654 -0.7452 0.1385 0.5000 Uiso . . . . . . H1662 H -0.0671 -0.8862 -0.7663 0.1385 0.5000 Uiso . . . . . . H1671 H 0.0239 -0.8466 -0.6927 0.1451 0.5000 Uiso . . . . . . H1672 H -0.0336 -0.9079 -0.6612 0.1451 0.5000 Uiso . . . . . . H1681 H 0.1063 -0.9311 -0.6640 0.1486 0.5000 Uiso . . . . . . H1682 H 0.0839 -0.9353 -0.7256 0.1486 0.5000 Uiso . . . . . . H1683 H 0.0264 -0.9965 -0.6942 0.1486 0.5000 Uiso . . . . . . H1691 H -0.1575 -0.2398 -0.6191 0.0936 1.0000 Uiso . . . . . . H1692 H -0.1231 -0.2572 -0.5606 0.0936 1.0000 Uiso . . . . . . H1701 H -0.0087 -0.2147 -0.6332 0.1113 1.0000 Uiso . . . . . . H1702 H 0.0264 -0.2334 -0.5751 0.1113 1.0000 Uiso . . . . . . H1711 H -0.0550 -0.1151 -0.6053 0.1406 1.0000 Uiso . . . . . . H1712 H -0.0280 -0.1353 -0.5466 0.1406 1.0000 Uiso . . . . . . H1721 H 0.0900 -0.0789 -0.6117 0.1706 1.0000 Uiso . . . . . . H1722 H 0.1217 -0.1064 -0.5555 0.1706 1.0000 Uiso . . . . . . H1731 H 0.0507 0.0183 -0.5788 0.1905 1.0000 Uiso . . . . . . H1732 H 0.0630 -0.0125 -0.5221 0.1905 1.0000 Uiso . . . . . . H1741 H 0.1841 0.0837 -0.5291 0.2020 1.0000 Uiso . . . . . . H1742 H 0.2068 0.0395 -0.5759 0.2020 1.0000 Uiso . . . . . . H1743 H 0.2191 0.0087 -0.5192 0.2020 1.0000 Uiso . . . . . . H1751 H 0.0160 -0.3037 -0.4374 0.0738 1.0000 Uiso . . . . . . H1752 H 0.0140 -0.3292 -0.3797 0.0738 1.0000 Uiso . . . . . . H1761 H -0.1309 -0.3176 -0.3864 0.0903 1.0000 Uiso . . . . . . H1762 H -0.0629 -0.2411 -0.3954 0.0903 1.0000 Uiso . . . . . . H3771 H -0.1686 -0.3428 -0.3633 0.1068 0.5000 Uiso . . . 1 2 . H3772 H -0.0917 -0.2721 -0.3378 0.1068 0.5000 Uiso . . . 1 2 . H3781 H -0.2614 -0.2672 -0.3994 0.1194 0.5000 Uiso . . . 1 2 . H3782 H -0.1835 -0.1951 -0.3775 0.1194 0.5000 Uiso . . . 1 2 . H3791 H -0.2806 -0.2979 -0.3203 0.1267 0.5000 Uiso . . . 1 2 . H3792 H -0.1958 -0.2319 -0.2957 0.1267 0.5000 Uiso . . . 1 2 . H3801 H -0.3277 -0.2106 -0.2814 0.1309 0.5000 Uiso . . . 1 2 . H3802 H -0.3668 -0.2155 -0.3420 0.1309 0.5000 Uiso . . . 1 2 . H3803 H -0.2819 -0.1495 -0.3175 0.1309 0.5000 Uiso . . . 1 2 . H1771 H -0.1894 -0.3260 -0.4698 0.0885 0.5000 Uiso . . . 1 1 . H1772 H -0.1260 -0.2457 -0.4750 0.0885 0.5000 Uiso . . . 1 1 . H1781 H -0.2770 -0.2756 -0.4250 0.0944 0.5000 Uiso . . . 1 1 . H1782 H -0.2112 -0.1951 -0.4257 0.0944 0.5000 Uiso . . . 1 1 . H1791 H -0.3221 -0.2762 -0.5144 0.1037 0.5000 Uiso . . . 1 1 . H1792 H -0.2569 -0.1954 -0.5148 0.1037 0.5000 Uiso . . . 1 1 . H1801 H -0.4082 -0.1870 -0.5204 0.1112 0.5000 Uiso . . . 1 1 . H1802 H -0.4131 -0.2276 -0.4673 0.1112 0.5000 Uiso . . . 1 1 . H1803 H -0.3479 -0.1468 -0.4677 0.1112 0.5000 Uiso . . . 1 1 . H2681 H 0.1580 0.2862 0.2603 0.1394 0.5000 Uiso . . . 3 2 . H2682 H 0.1942 0.3605 0.2965 0.1394 0.5000 Uiso . . . 3 2 . H2683 H 0.0860 0.3267 0.2798 0.1394 0.5000 Uiso . . . 3 2 . 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 0.036(3) 0.034(3) 0.043(3) 0.009(2) 0.013(2) 0.013(2) N2 0.030(3) 0.035(3) 0.037(3) 0.006(2) 0.006(2) 0.009(2) N3 0.035(3) 0.037(3) 0.035(3) 0.006(2) 0.010(2) 0.009(2) N4 0.034(3) 0.037(3) 0.044(3) 0.009(2) 0.010(2) 0.009(2) S1 0.0497(11) 0.0687(14) 0.1164(19) 0.0327(13) 0.0365(12) 0.0184(10) S2 0.0601(12) 0.0537(12) 0.0792(15) -0.0020(10) 0.0038(10) 0.0094(9) S3 0.0671(12) 0.0510(11) 0.0657(13) 0.0073(9) 0.0098(10) 0.0070(9) S4 0.0608(12) 0.0709(13) 0.0679(13) 0.0073(10) 0.0086(10) 0.0370(10) O1 0.052(3) 0.044(3) 0.072(3) 0.007(2) 0.005(2) 0.012(2) O2 0.062(3) 0.055(3) 0.067(3) 0.023(3) 0.021(3) 0.018(2) O3 0.086(4) 0.056(3) 0.071(4) 0.033(3) 0.020(3) 0.031(3) O4 0.079(4) 0.088(5) 0.094(5) 0.046(4) 0.021(4) 0.014(4) C1 0.043(4) 0.035(3) 0.040(4) 0.011(3) 0.016(3) 0.009(3) C2 0.045(4) 0.039(4) 0.041(4) 0.009(3) 0.018(3) 0.011(3) C3 0.046(4) 0.033(3) 0.039(4) 0.000(3) 0.008(3) 0.008(3) C4 0.038(3) 0.038(3) 0.038(4) 0.004(3) 0.008(3) 0.009(3) C5 0.037(3) 0.037(3) 0.043(4) -0.004(3) 0.009(3) 0.005(3) C6 0.033(3) 0.032(3) 0.042(4) 0.006(3) 0.006(3) 0.001(3) C7 0.035(3) 0.036(3) 0.046(4) 0.006(3) 0.009(3) 0.006(3) C8 0.034(3) 0.036(3) 0.050(4) 0.002(3) 0.011(3) 0.007(3) C9 0.035(3) 0.029(3) 0.042(4) 0.010(3) 0.011(3) 0.006(2) C10 0.037(3) 0.027(3) 0.040(4) 0.011(3) 0.011(3) 0.011(2) C11 0.039(3) 0.028(3) 0.034(3) 0.009(3) 0.010(3) 0.006(2) C12 0.038(3) 0.037(3) 0.039(4) 0.013(3) 0.011(3) 0.011(3) C13 0.044(4) 0.038(3) 0.040(4) 0.011(3) 0.009(3) 0.008(3) C14 0.039(3) 0.035(3) 0.037(4) 0.005(3) 0.009(3) 0.009(3) C15 0.039(3) 0.041(4) 0.035(4) 0.004(3) 0.000(3) 0.012(3) C16 0.039(3) 0.036(3) 0.038(4) 0.009(3) 0.006(3) 0.010(3) C17 0.035(3) 0.049(4) 0.043(4) 0.008(3) 0.004(3) 0.011(3) C18 0.035(3) 0.040(4) 0.049(4) 0.011(3) 0.010(3) 0.012(3) C19 0.039(3) 0.035(3) 0.049(4) 0.010(3) 0.013(3) 0.014(3) C20 0.040(4) 0.036(3) 0.048(4) 0.015(3) 0.015(3) 0.016(3) C21 0.037(3) 0.039(4) 0.051(4) 0.007(3) 0.011(3) 0.011(3) C22 0.040(3) 0.045(4) 0.051(4) 0.008(3) 0.016(3) 0.018(3) C23 0.040(4) 0.042(4) 0.055(4) 0.004(3) 0.012(3) 0.011(3) C24 0.033(3) 0.051(4) 0.062(5) 0.001(3) 0.014(3) 0.013(3) C25 0.041(4) 0.049(4) 0.062(5) -0.002(4) 0.002(3) 0.021(3) C26 0.050(4) 0.039(4) 0.045(4) 0.002(3) 0.005(3) 0.014(3) C27 0.028(3) 0.042(4) 0.037(3) 0.006(3) 0.006(3) 0.007(3) C28 0.033(3) 0.040(4) 0.045(4) 0.008(3) 0.007(3) 0.012(3) C29 0.043(4) 0.038(4) 0.052(4) -0.004(3) 0.000(3) 0.007(3) C30 0.038(4) 0.059(5) 0.055(4) -0.007(4) 0.011(3) 0.017(3) C31 0.041(4) 0.066(5) 0.052(4) 0.008(4) 0.022(3) 0.009(3) C32 0.045(4) 0.041(4) 0.040(4) 0.005(3) 0.011(3) 0.008(3) C33 0.062(4) 0.052(4) 0.062(5) 0.009(4) 0.031(4) 0.022(4) C34 0.065(5) 0.052(4) 0.072(5) 0.014(4) 0.018(4) 0.014(4) C35 0.056(4) 0.046(4) 0.065(5) 0.007(4) 0.008(4) 0.013(3) C36 0.057(5) 0.056(5) 0.062(5) 0.005(4) 0.008(4) 0.005(4) C37 0.062(5) 0.049(4) 0.056(5) 0.007(3) 0.011(4) 0.014(3) C38 0.048(4) 0.050(4) 0.056(5) 0.017(4) 0.008(3) 0.007(3) C39 0.065(5) 0.044(4) 0.058(5) 0.019(4) 0.013(4) 0.014(4) C40 0.082(6) 0.049(4) 0.057(5) 0.026(4) 0.026(4) 0.017(4) C41 0.073(5) 0.058(5) 0.067(5) 0.029(4) 0.030(4) 0.029(4) C42 0.059(4) 0.042(4) 0.064(5) 0.015(4) 0.017(4) 0.013(3) C43 0.065(5) 0.052(4) 0.069(5) 0.027(4) 0.015(4) 0.016(4) C44 0.053(4) 0.062(5) 0.068(5) 0.033(4) 0.017(4) 0.008(4) C45 0.053(4) 0.052(4) 0.061(5) 0.025(4) 0.012(4) 0.009(3) C46 0.040(4) 0.044(4) 0.056(4) 0.015(3) 0.005(3) 0.003(3) C47 0.055(4) 0.043(4) 0.056(4) 0.018(3) 0.005(3) 0.008(3) C48 0.069(5) 0.046(4) 0.085(6) 0.031(4) 0.014(4) 0.025(4) C49 0.105(8) 0.066(6) 0.073(6) 0.019(5) 0.012(5) 0.046(6) C50 0.066(5) 0.095(7) 0.095(7) 0.013(6) 0.013(5) 0.036(5) C51 0.085(6) 0.069(6) 0.073(6) 0.007(5) 0.022(5) 0.025(5) C52 0.053(4) 0.053(5) 0.081(6) -0.005(4) 0.005(4) 0.023(4) C53 0.036(4) 0.066(5) 0.058(5) -0.010(4) 0.004(3) 0.015(3) C54 0.054(4) 0.042(4) 0.056(4) -0.005(3) 0.021(3) 0.015(3) C55 0.041(4) 0.055(4) 0.068(5) -0.008(4) 0.010(3) 0.009(3) C56 0.044(4) 0.053(4) 0.038(4) 0.005(3) 0.013(3) 0.009(3) C57 0.053(4) 0.078(4) 0.056(4) -0.010(3) 0.003(3) 0.011(3) C58 0.077(4) 0.102(4) 0.063(4) -0.002(3) -0.007(3) 0.004(3) C59 0.083(5) 0.113(5) 0.068(5) -0.002(4) -0.005(4) 0.000(4) C259 0.085(5) 0.115(5) 0.067(5) 0.000(4) -0.006(4) -0.001(4) C60 0.091(4) 0.121(5) 0.074(4) 0.006(3) -0.007(3) -0.003(4) C61 0.097(6) 0.124(6) 0.079(6) 0.009(5) -0.004(5) -0.007(5) C62 0.101(7) 0.127(8) 0.081(7) 0.015(6) -0.005(6) -0.010(7) C261 0.095(6) 0.127(6) 0.086(6) -0.001(5) -0.007(5) -0.003(6) C262 0.098(7) 0.130(7) 0.093(7) 0.000(6) -0.010(7) -0.001(7) C63 0.053(4) 0.071(4) 0.047(3) 0.000(3) 0.014(3) 0.015(3) C64 0.068(4) 0.091(4) 0.053(3) 0.007(3) 0.011(3) 0.011(3) C65 0.085(4) 0.117(5) 0.062(3) -0.001(3) 0.006(3) 0.010(4) C66 0.102(5) 0.140(5) 0.072(4) 0.007(4) 0.006(4) 0.014(4) C67 0.114(5) 0.150(6) 0.085(5) 0.010(5) 0.005(4) 0.019(5) C68 0.117(7) 0.155(8) 0.091(6) 0.010(7) 0.004(6) 0.017(6) C268 0.114(7) 0.148(8) 0.087(6) 0.011(6) 0.006(6) 0.022(7) C69 0.038(2) 0.059(2) 0.067(3) -0.006(2) 0.011(2) 0.009(2) C70 0.046(2) 0.063(2) 0.083(3) -0.008(2) 0.015(2) 0.011(2) C71 0.065(3) 0.086(3) 0.114(3) -0.021(3) 0.013(2) 0.011(2) C72 0.084(3) 0.094(3) 0.148(4) -0.027(3) 0.018(3) 0.016(3) C73 0.103(4) 0.105(3) 0.170(4) -0.036(3) 0.017(3) 0.014(3) C74 0.116(4) 0.113(4) 0.187(5) -0.030(4) 0.015(4) 0.018(4) C75 0.054(2) 0.059(2) 0.050(3) -0.006(2) 0.009(2) 0.010(2) C76 0.071(2) 0.068(2) 0.068(3) -0.010(2) 0.014(2) 0.000(2) C77 0.085(3) 0.082(3) 0.087(3) -0.021(3) 0.015(2) -0.004(2) C78 0.112(3) 0.097(3) 0.117(4) -0.017(3) 0.018(3) -0.010(3) C79 0.128(4) 0.112(3) 0.131(4) -0.023(3) 0.013(3) -0.011(3) C80 0.137(4) 0.117(4) 0.136(5) -0.020(4) 0.012(4) -0.013(4) N5 0.045(3) 0.047(3) 0.039(3) 0.007(3) 0.005(2) 0.015(2) N6 0.040(3) 0.043(3) 0.042(3) 0.010(3) 0.011(2) 0.016(2) N7 0.038(3) 0.044(3) 0.040(3) 0.006(2) 0.008(2) 0.011(2) N8 0.049(3) 0.045(3) 0.039(3) 0.007(3) 0.008(2) 0.015(3) S5 0.0909(19) 0.105(2) 0.159(3) 0.059(2) 0.076(2) 0.0359(16) S6 0.111(2) 0.240(5) 0.216(4) 0.166(4) 0.112(3) 0.099(3) S7 0.0688(15) 0.111(2) 0.105(2) 0.0402(17) -0.0084(14) 0.0144(14) S8 0.0634(13) 0.0591(13) 0.122(2) 0.0109(13) -0.0008(13) 0.0130(10) O5 0.068(4) 0.100(5) 0.105(5) 0.019(4) 0.017(4) 0.013(4) O6 0.053(3) 0.099(5) 0.080(4) 0.011(3) 0.023(3) 0.028(3) O7 0.056(3) 0.086(4) 0.064(4) 0.009(3) 0.013(3) 0.024(3) O8 0.076(4) 0.078(4) 0.090(5) 0.029(3) 0.016(3) 0.014(3) C101 0.043(4) 0.058(4) 0.037(4) 0.001(3) 0.007(3) 0.016(3) C102 0.056(4) 0.055(4) 0.037(4) -0.007(3) 0.003(3) 0.010(3) C103 0.051(4) 0.048(4) 0.053(4) -0.008(4) 0.002(3) 0.009(3) C104 0.046(4) 0.047(4) 0.049(4) 0.000(3) 0.006(3) 0.012(3) C105 0.052(4) 0.034(4) 0.063(5) 0.002(3) 0.011(3) 0.008(3) C106 0.045(4) 0.041(4) 0.048(4) 0.005(3) 0.001(3) 0.013(3) C107 0.054(4) 0.048(4) 0.055(5) 0.011(4) 0.002(3) 0.009(3) C108 0.051(4) 0.046(4) 0.055(5) 0.017(4) 0.007(3) 0.011(3) C109 0.036(3) 0.047(4) 0.047(4) 0.008(3) 0.004(3) 0.016(3) C110 0.034(3) 0.053(4) 0.045(4) 0.014(3) 0.005(3) 0.017(3) C111 0.039(3) 0.048(4) 0.042(4) 0.010(3) 0.007(3) 0.022(3) C112 0.034(3) 0.051(4) 0.039(4) 0.007(3) 0.001(3) 0.015(3) C113 0.039(4) 0.048(4) 0.049(4) 0.000(3) 0.007(3) 0.012(3) C114 0.033(3) 0.048(4) 0.037(4) 0.001(3) 0.005(3) 0.013(3) C115 0.046(4) 0.037(3) 0.049(4) 0.004(3) 0.015(3) 0.012(3) C116 0.042(4) 0.048(4) 0.044(4) 0.008(3) 0.018(3) 0.012(3) C117 0.052(4) 0.048(4) 0.041(4) 0.012(3) 0.017(3) 0.013(3) C118 0.045(4) 0.050(4) 0.049(4) 0.017(3) 0.019(3) 0.016(3) C119 0.039(3) 0.052(4) 0.048(4) 0.012(3) 0.014(3) 0.016(3) C120 0.039(3) 0.054(4) 0.036(4) 0.004(3) 0.005(3) 0.010(3) C121 0.055(4) 0.046(4) 0.039(4) 0.004(3) 0.009(3) 0.008(3) C122 0.060(5) 0.047(4) 0.057(5) 0.006(4) 0.008(4) 0.006(3) C123 0.080(5) 0.044(4) 0.036(4) 0.003(3) -0.001(4) 0.015(4) C124 0.087(6) 0.051(4) 0.037(4) 0.004(3) 0.017(4) 0.025(4) C125 0.080(6) 0.056(5) 0.051(5) 0.005(4) 0.029(4) 0.019(4) C126 0.068(5) 0.053(4) 0.048(4) 0.002(3) 0.016(4) 0.016(4) C127 0.045(4) 0.046(4) 0.043(4) 0.011(3) 0.007(3) 0.015(3) C128 0.052(4) 0.064(5) 0.038(4) 0.016(3) 0.007(3) 0.025(3) C129 0.070(5) 0.070(5) 0.072(6) 0.021(4) 0.027(4) 0.025(4) C130 0.095(7) 0.063(5) 0.041(4) 0.024(4) 0.004(4) 0.018(5) C131 0.054(5) 0.059(5) 0.060(5) 0.026(4) -0.004(4) 0.009(4) C132 0.045(4) 0.049(4) 0.062(5) 0.017(4) 0.001(3) 0.008(3) C133 0.088(6) 0.071(6) 0.049(5) 0.008(4) -0.009(4) 0.006(5) C134 0.071(6) 0.106(8) 0.087(7) 0.011(6) 0.008(5) 0.018(5) C135 0.072(6) 0.090(7) 0.068(6) 0.013(5) 0.005(5) 0.003(5) C136 0.086(6) 0.068(6) 0.077(6) 0.015(5) 0.021(5) 0.015(5) C137 0.078(6) 0.071(6) 0.074(6) 0.011(5) 0.018(5) 0.029(5) C138 0.051(4) 0.066(5) 0.071(6) 0.008(4) 0.005(4) 0.015(4) C139 0.054(5) 0.116(8) 0.074(6) 0.016(5) 0.017(4) 0.045(5) C140 0.052(5) 0.122(8) 0.075(6) 0.010(5) 0.005(4) 0.044(5) C141 0.049(4) 0.098(7) 0.061(5) 0.008(5) 0.012(4) 0.026(4) C142 0.047(4) 0.069(5) 0.081(6) 0.009(4) 0.016(4) 0.013(4) C143 0.044(4) 0.081(6) 0.104(8) 0.019(5) 0.024(5) 0.028(4) C144 0.055(5) 0.093(7) 0.086(7) 0.024(5) 0.008(5) 0.031(5) C145 0.047(4) 0.074(5) 0.078(6) 0.010(4) 0.006(4) 0.019(4) C146 0.039(4) 0.058(5) 0.063(5) 0.013(4) 0.013(3) 0.008(3) C147 0.036(4) 0.061(5) 0.082(6) 0.006(4) 0.016(4) 0.013(3) C148 0.058(5) 0.103(7) 0.084(7) 0.013(5) 0.027(5) 0.032(5) C149 0.061(5) 0.086(7) 0.105(8) 0.005(6) 0.025(5) 0.017(5) C150 0.075(6) 0.114(9) 0.093(8) 0.026(6) 0.017(6) 0.031(6) C151 0.082(8) 0.165(13) 0.172(13) 0.079(11) 0.062(8) 0.041(8) C152 0.114(8) 0.136(10) 0.079(7) 0.027(7) 0.044(6) 0.069(8) C153 0.075(5) 0.052(5) 0.057(5) 0.013(4) 0.012(4) -0.002(4) C154 0.104(7) 0.070(6) 0.049(5) -0.001(4) 0.015(5) 0.025(5) C155 0.075(5) 0.058(5) 0.052(5) 0.018(4) 0.020(4) 0.020(4) C156 0.057(4) 0.055(4) 0.042(4) 0.005(3) -0.001(3) 0.014(3) C157 0.228(4) 0.083(3) 0.188(4) 0.006(3) 0.069(4) -0.060(3) C158 0.235(4) 0.109(3) 0.207(4) -0.001(3) 0.064(4) -0.058(3) C159 0.249(5) 0.126(3) 0.228(5) -0.008(3) 0.060(4) -0.057(3) C160 0.254(5) 0.145(4) 0.247(5) -0.012(4) 0.059(4) -0.054(4) C161 0.261(6) 0.152(4) 0.258(6) -0.017(4) 0.059(5) -0.053(4) C162 0.262(6) 0.156(5) 0.261(7) -0.021(5) 0.057(6) -0.049(5) C163 0.125(6) 0.062(4) 0.085(5) -0.009(4) 0.021(5) 0.032(4) C164 0.134(6) 0.071(4) 0.098(5) -0.012(4) 0.024(4) 0.038(4) C165 0.152(6) 0.079(4) 0.104(5) -0.013(4) 0.021(4) 0.035(4) C166 0.153(7) 0.082(5) 0.112(6) -0.015(5) 0.018(6) 0.041(5) C167 0.154(8) 0.088(7) 0.120(7) -0.017(6) 0.015(6) 0.044(6) C168 0.155(9) 0.090(8) 0.126(9) -0.018(7) 0.015(8) 0.046(7) C366 0.158(7) 0.094(5) 0.103(6) -0.007(5) 0.021(6) 0.022(6) C367 0.157(8) 0.095(6) 0.093(7) -0.006(6) 0.024(6) 0.015(7) C368 0.149(9) 0.095(7) 0.073(8) -0.008(6) 0.033(7) 0.010(8) C169 0.102(4) 0.048(3) 0.084(4) 0.014(3) 0.032(4) 0.022(3) C170 0.115(4) 0.056(3) 0.108(4) 0.008(3) 0.029(4) 0.010(3) C171 0.142(5) 0.068(3) 0.141(5) -0.002(3) 0.023(4) 0.001(3) C172 0.160(5) 0.095(4) 0.172(5) -0.011(4) 0.023(4) -0.008(4) C173 0.179(6) 0.107(4) 0.190(6) -0.022(4) 0.022(5) -0.008(4) C174 0.186(6) 0.118(5) 0.201(7) -0.020(5) 0.020(6) -0.011(5) C175 0.062(4) 0.058(4) 0.064(4) 0.001(3) 0.004(3) 0.015(3) C176 0.074(4) 0.067(4) 0.084(4) -0.002(3) 0.002(3) 0.024(3) C177 0.071(5) 0.067(5) 0.083(5) 0.002(4) 0.008(4) 0.024(4) C178 0.073(5) 0.071(5) 0.092(6) 0.003(5) 0.008(5) 0.027(4) C179 0.080(6) 0.078(6) 0.101(7) 0.006(6) 0.004(5) 0.029(5) C180 0.083(7) 0.086(7) 0.108(8) 0.004(7) 0.003(6) 0.032(6) C377 0.087(5) 0.085(5) 0.095(5) -0.003(5) 0.007(4) 0.022(4) C378 0.095(6) 0.097(6) 0.107(6) -0.002(6) 0.006(5) 0.027(5) C379 0.100(7) 0.106(7) 0.112(7) 0.001(7) 0.009(6) 0.029(6) C380 0.102(8) 0.110(8) 0.115(8) 0.005(8) 0.007(7) 0.033(7) _refine_ls_extinction_method None 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 . C1 . 1.367(8) yes N1 . C4 . 1.367(8) yes N2 . C6 . 1.370(8) yes N2 . C9 . 1.387(8) yes N2 . H2 . 1.005 no N3 . C11 . 1.392(8) yes N3 . C14 . 1.360(8) yes N4 . C16 . 1.350(8) yes N4 . C19 . 1.385(8) yes N4 . H1 . 0.959 no S1 . S2 . 2.025(3) yes S1 . C33 . 1.843(8) yes S2 . C34 . 1.811(9) yes S3 . S4 . 2.022(3) yes S3 . C51 . 1.789(9) yes S4 . C52 . 1.825(8) yes O1 . C35 . 1.410(9) yes O1 . C36 . 1.418(9) yes O2 . C37 . 1.434(9) yes O2 . C38 . 1.364(9) yes O3 . C42 . 1.361(9) yes O3 . C48 . 1.441(8) yes O4 . C49 . 1.420(12) yes O4 . C50 . 1.430(12) yes C1 . C2 . 1.479(9) yes C1 . C20 . 1.420(9) yes C2 . C3 . 1.362(9) yes C2 . C54 . 1.490(9) yes C3 . C4 . 1.446(9) yes C3 . C63 . 1.498(10) yes C4 . C5 . 1.395(9) yes C5 . C6 . 1.387(9) yes C5 . H51 . 1.000 no C6 . C7 . 1.449(9) yes C7 . C8 . 1.368(9) yes C7 . C57 . 1.491(10) yes C8 . C9 . 1.453(9) yes C8 . C53 . 1.531(9) yes C9 . C10 . 1.385(9) yes C10 . C11 . 1.409(8) yes C10 . C27 . 1.501(8) yes C11 . C12 . 1.482(9) yes C12 . C13 . 1.359(9) yes C12 . C56 . 1.494(9) yes C13 . C14 . 1.475(9) yes C13 . C75 . 1.499(8) yes C14 . C15 . 1.397(9) yes C15 . C16 . 1.376(9) yes C15 . H151 . 1.000 no C16 . C17 . 1.445(9) yes C17 . C18 . 1.365(9) yes C17 . C69 . 1.508(8) yes C18 . C19 . 1.449(9) yes C18 . C55 . 1.506(9) yes C19 . C20 . 1.395(10) yes C20 . C21 . 1.490(9) yes C21 . C22 . 1.409(9) yes C21 . C26 . 1.381(9) yes C22 . C23 . 1.399(9) yes C22 . H221 . 1.000 no C23 . C24 . 1.390(10) yes C23 . C33 . 1.491(10) yes C24 . C25 . 1.378(10) yes C24 . H241 . 1.000 no C25 . C26 . 1.397(10) yes C25 . H251 . 1.000 no C26 . H261 . 1.000 no C27 . C28 . 1.377(9) yes C27 . C32 . 1.405(9) yes C28 . C29 . 1.370(9) yes C28 . H281 . 1.000 no C29 . C30 . 1.393(10) yes C29 . C52 . 1.507(10) yes C30 . C31 . 1.381(10) yes C30 . H301 . 1.000 no C31 . C32 . 1.368(10) yes C31 . H311 . 1.000 no C32 . H321 . 1.000 no C33 . H331 . 1.000 no C33 . H332 . 1.000 no C34 . C35 . 1.510(11) yes C34 . H341 . 1.000 no C34 . H342 . 1.000 no C35 . H351 . 1.000 no C35 . H352 . 1.000 no C36 . C37 . 1.504(11) yes C36 . H361 . 1.000 no C36 . H362 . 1.000 no C37 . H371 . 1.000 no C37 . H372 . 1.000 no C38 . C39 . 1.378(10) yes C38 . C46 . 1.440(10) yes C39 . C40 . 1.409(11) yes C39 . H391 . 1.000 no C40 . C41 . 1.369(10) yes C40 . H401 . 1.000 no C41 . C47 . 1.412(10) yes C41 . H411 . 1.000 no C42 . C43 . 1.369(11) yes C42 . C47 . 1.426(10) yes C43 . C44 . 1.391(12) yes C43 . H431 . 1.000 no C44 . C45 . 1.369(10) yes C44 . H441 . 1.000 no C45 . C46 . 1.402(10) yes C45 . H451 . 1.000 no C46 . C47 . 1.413(11) yes C48 . C49 . 1.504(13) yes C48 . H481 . 1.000 no C48 . H482 . 1.000 no C49 . H491 . 1.000 no C49 . H492 . 1.000 no C50 . C51 . 1.516(13) yes C50 . H501 . 1.000 no C50 . H502 . 1.000 no C51 . H511 . 1.000 no C51 . H512 . 1.000 no C52 . H521 . 1.000 no C52 . H522 . 1.000 no C53 . H531 . 1.000 no C53 . H532 . 1.000 no C53 . H533 . 1.000 no C54 . H541 . 1.000 no C54 . H542 . 1.000 no C54 . H543 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no C57 . C58 . 1.509(11) yes C57 . H571 . 1.000 no C57 . H572 . 1.000 no C58 . C59 . 1.496(16) yes C58 . C259 . 1.484(16) yes C58 . H581 . 1.000 no C58 . H582 . 1.000 no C59 . C60 . 1.495(16) yes C59 . H591 . 1.000 no C59 . H592 . 1.000 no C59 . H2591 . 0.832 no C59 . H2592 . 1.211 no C259 . C60 . 1.489(15) yes C259 . H591 . 1.223 no C259 . H592 . 0.859 no C259 . H2591 . 1.000 no C259 . H2592 . 1.000 no C60 . C61 . 1.437(15) yes C60 . C261 . 1.458(16) yes C60 . H601 . 1.000 no C60 . H602 . 1.000 no C61 . C62 . 1.536(17) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C62 . C262 . 1.46(3) yes C62 . H2623 . 0.815 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C261 . C262 . 1.470(17) yes C261 . H602 . 0.687 no C261 . H2611 . 1.000 no C261 . H2612 . 1.000 no C262 . H2621 . 1.000 no C262 . H2622 . 1.000 no C262 . H2623 . 1.000 no C262 . H623 . 0.835 no C63 . C64 . 1.532(10) yes C63 . H631 . 1.000 no C63 . H632 . 1.000 no C64 . C65 . 1.497(11) yes C64 . H641 . 1.000 no C64 . H642 . 1.000 no C65 . C66 . 1.516(11) yes C65 . H651 . 1.000 no C65 . H652 . 1.000 no C66 . C67 . 1.480(13) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C67 . C68 . 1.448(16) yes C67 . C268 . 1.487(15) yes C67 . H671 . 1.000 no C67 . H672 . 1.000 no C68 . C268 . 1.44(3) yes C68 . H681 . 1.000 no C68 . H682 . 1.001 no C68 . H683 . 1.000 no C268 . H671 . 1.131 no C268 . H2681 . 1.000 no C268 . H2682 . 1.000 no C268 . H2683 . 1.000 no C69 . C70 . 1.510(7) yes C69 . H691 . 1.000 no C69 . H692 . 1.000 no C70 . C71 . 1.515(7) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C71 . C72 . 1.492(9) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C72 . C73 . 1.495(9) yes C72 . H721 . 1.000 no C72 . H722 . 1.000 no C73 . C74 . 1.508(11) yes C73 . H731 . 1.000 no C73 . H732 . 1.000 no C74 . H741 . 1.000 no C74 . H742 . 1.000 no C74 . H743 . 1.000 no C75 . C76 . 1.501(7) yes C75 . H751 . 1.000 no C75 . H752 . 1.000 no C76 . C77 . 1.497(8) yes C76 . H761 . 1.000 no C76 . H762 . 1.000 no C77 . C78 . 1.526(9) yes C77 . H771 . 1.000 no C77 . H772 . 1.000 no C78 . C79 . 1.461(9) yes C78 . H781 . 1.000 no C78 . H782 . 1.000 no C79 . C80 . 1.496(10) yes C79 . H791 . 1.000 no C79 . H792 . 1.000 no C80 . C380 . 0.98(2) yes C80 . H801 . 1.000 no C80 . H802 . 1.000 no C80 . H803 . 1.000 no C80 . H3802 . 0.590 no C80 . H3803 . 1.207 no N5 . C101 . 1.399(9) yes N5 . C104 . 1.360(9) yes N6 . C106 . 1.345(9) yes N6 . C109 . 1.371(9) yes N6 . H3 . 1.047 no N7 . C111 . 1.374(8) yes N7 . C114 . 1.373(8) yes N8 . C116 . 1.354(9) yes N8 . C119 . 1.377(9) yes N8 . H4 . 0.970 no S5 . S6 . 2.013(4) yes S5 . C152 . 1.887(15) yes S6 . C151 . 1.761(15) yes S7 . S8 . 2.032(4) yes S7 . C134 . 1.812(11) yes S8 . C133 . 1.866(11) yes O5 . C149 . 1.450(12) yes O5 . C150 . 1.325(12) yes O6 . C142 . 1.363(11) yes O6 . C148 . 1.456(10) yes O7 . C137 . 1.431(10) yes O7 . C138 . 1.355(10) yes O8 . C135 . 1.431(11) yes O8 . C136 . 1.448(11) yes C101 . C102 . 1.475(10) yes C101 . C120 . 1.400(10) yes C102 . C103 . 1.342(10) yes C102 . C154 . 1.528(11) yes C103 . C104 . 1.469(10) yes C103 . C163 . 1.483(12) yes C104 . C105 . 1.387(10) yes C105 . C106 . 1.412(10) yes C105 . H1051 . 1.000 no C106 . C107 . 1.442(10) yes C107 . C108 . 1.360(11) yes C107 . C157 . 1.491(10) yes C108 . C109 . 1.464(10) yes C108 . C153 . 1.514(10) yes C109 . C110 . 1.395(10) yes C110 . C111 . 1.421(9) yes C110 . C127 . 1.506(9) yes C111 . C112 . 1.475(10) yes C112 . C113 . 1.346(9) yes C112 . C156 . 1.484(10) yes C113 . C114 . 1.450(10) yes C113 . C175 . 1.516(11) yes C114 . C115 . 1.376(9) yes C115 . C116 . 1.379(10) yes C115 . H1151 . 1.000 no C116 . C117 . 1.455(9) yes C117 . C118 . 1.356(10) yes C117 . C169 . 1.496(10) yes C118 . C119 . 1.448(10) yes C118 . C155 . 1.509(10) yes C119 . C120 . 1.405(10) yes C120 . C121 . 1.495(9) yes C121 . C122 . 1.399(10) yes C121 . C126 . 1.382(10) yes C122 . C123 . 1.387(10) yes C122 . H1221 . 1.000 no C123 . C124 . 1.382(11) yes C123 . C133 . 1.502(12) yes C124 . C125 . 1.399(12) yes C124 . H1241 . 1.000 no C125 . C126 . 1.387(11) yes C125 . H1251 . 1.000 no C126 . H1261 . 1.000 no C127 . C128 . 1.399(10) yes C127 . C132 . 1.394(9) yes C128 . C129 . 1.380(11) yes C128 . H1281 . 1.000 no C129 . C130 . 1.407(12) yes C129 . C152 . 1.507(13) yes C130 . C131 . 1.364(12) yes C130 . H1301 . 1.000 no C131 . C132 . 1.372(11) yes C131 . H1311 . 1.000 no C132 . H1321 . 1.000 no C133 . H1331 . 1.000 no C133 . H1332 . 1.000 no C134 . C135 . 1.499(15) yes C134 . H1341 . 1.000 no C134 . H1342 . 1.000 no C135 . H1351 . 1.000 no C135 . H1352 . 1.000 no C136 . C137 . 1.485(13) yes C136 . H1361 . 1.000 no C136 . H1362 . 1.000 no C137 . H1371 . 1.000 no C137 . H1372 . 1.000 no C138 . C139 . 1.386(11) yes C138 . C146 . 1.425(11) yes C139 . C140 . 1.404(13) yes C139 . H1391 . 1.000 no C140 . C141 . 1.364(12) yes C140 . H1401 . 1.000 no C141 . C147 . 1.443(11) yes C141 . H1411 . 1.000 no C142 . C143 . 1.371(12) yes C142 . C147 . 1.453(11) yes C143 . C144 . 1.371(14) yes C143 . H1431 . 1.000 no C144 . C145 . 1.342(13) yes C144 . H1441 . 1.000 no C145 . C146 . 1.418(11) yes C145 . H1451 . 1.000 no C146 . C147 . 1.365(11) yes C148 . C149 . 1.450(14) yes C148 . H1481 . 1.000 no C148 . H1482 . 1.000 no C149 . H1491 . 1.000 no C149 . H1492 . 1.000 no C150 . C151 . 1.516(19) yes C150 . H1501 . 1.000 no C150 . H1502 . 1.000 no C151 . H1511 . 1.000 no C151 . H1512 . 1.000 no C152 . H1521 . 1.000 no C152 . H1522 . 1.000 no C153 . H1531 . 1.000 no C153 . H1532 . 1.000 no C153 . H1533 . 1.000 no C154 . H1541 . 1.000 no C154 . H1542 . 1.000 no C154 . H1543 . 1.000 no C155 . H1551 . 1.000 no C155 . H1552 . 1.000 no C155 . H1553 . 1.000 no C156 . H1561 . 1.000 no C156 . H1562 . 1.000 no C156 . H1563 . 1.000 no C157 . C158 . 1.525(10) yes C157 . H1571 . 1.000 no C157 . H1572 . 1.000 no C158 . C159 . 1.544(9) yes C158 . H1581 . 1.000 no C158 . H1582 . 1.000 no C159 . C160 . 1.471(12) yes C159 . H1591 . 1.000 no C159 . H1592 . 1.000 no C160 . C161 . 1.515(10) yes C160 . H1601 . 1.000 no C160 . H1602 . 1.000 no C161 . C162 . 1.458(14) yes C161 . H1611 . 1.000 no C161 . H1612 . 1.000 no C162 . H1621 . 1.000 no C162 . H1622 . 1.000 no C162 . H1623 . 1.000 no C163 . C164 . 1.520(12) yes C163 . H1631 . 1.000 no C163 . H1632 . 1.000 no C164 . C165 . 1.509(11) yes C164 . H1641 . 1.000 no C164 . H1642 . 1.000 no C165 . C166 . 1.472(15) yes C165 . C366 . 1.524(15) yes C165 . H1651 . 1.000 no C165 . H1652 . 1.000 no C166 . C167 . 1.508(17) yes C166 . H1661 . 1.000 no C166 . H1662 . 1.000 no C167 . C168 . 1.474(17) yes C167 . H1671 . 1.000 no C167 . H1672 . 1.000 no C168 . H1681 . 1.000 no C168 . H1682 . 1.000 no C168 . H1683 . 1.000 no C366 . C367 . 1.438(16) yes C366 . H1652 . 0.637 no C366 . H3661 . 1.000 no C366 . H3662 . 1.000 no C367 . C368 . 1.486(16) yes C367 . H3671 . 1.000 no C367 . H3672 . 1.001 no C368 . H3681 . 1.000 no C368 . H3682 . 1.000 no C368 . H3683 . 1.000 no C169 . C170 . 1.508(9) yes C169 . H1691 . 1.000 no C169 . H1692 . 1.000 no C170 . C171 . 1.516(10) yes C170 . H1701 . 1.000 no C170 . H1702 . 1.000 no C171 . C172 . 1.454(9) yes C171 . H1711 . 1.000 no C171 . H1712 . 1.000 no C172 . C173 . 1.506(11) yes C172 . H1721 . 1.000 no C172 . H1722 . 1.000 no C173 . C174 . 1.491(13) yes C173 . H1731 . 1.000 no C173 . H1732 . 1.000 no C174 . H1741 . 1.000 no C174 . H1742 . 1.000 no C174 . H1743 . 1.000 no C175 . C176 . 1.487(9) yes C175 . H1751 . 1.000 no C175 . H1752 . 1.000 no C176 . C177 . 1.435(13) yes C176 . C377 . 1.432(14) yes C176 . H1761 . 1.000 no C176 . H1762 . 1.000 no C177 . C178 . 1.514(15) yes C177 . H1771 . 1.000 no C177 . H1772 . 1.000 no C178 . C179 . 1.545(16) yes C178 . H1781 . 1.000 no C178 . H1782 . 1.000 no C179 . C180 . 1.512(16) yes C179 . H1791 . 1.000 no C179 . H1792 . 1.000 no C180 . H1801 . 1.000 no C180 . H1802 . 1.000 no C180 . H1803 . 1.000 no C377 . C378 . 1.531(16) yes C377 . H1761 . 0.747 no C377 . H3771 . 1.000 no C377 . H3772 . 1.000 no C378 . C379 . 1.484(17) yes C379 . C380 . 1.451(16) yes C379 . H3791 . 1.000 no C379 . H3792 . 1.000 no C380 . H3801 . 1.000 no C380 . H3802 . 1.001 no C380 . H3803 . 0.999 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . N1 . C4 . 105.5(5) yes C6 . N2 . C9 . 110.5(5) yes C6 . N2 . H2 . 125.770 no C9 . N2 . H2 . 123.705 no C11 . N3 . C14 . 106.0(5) yes C16 . N4 . C19 . 110.2(5) yes C16 . N4 . H1 . 130.227 no C19 . N4 . H1 . 119.239 no S2 . S1 . C33 . 104.5(2) yes S1 . S2 . C34 . 103.5(3) yes S4 . S3 . C51 . 104.4(3) yes S3 . S4 . C52 . 104.2(3) yes C35 . O1 . C36 . 116.2(5) yes C37 . O2 . C38 . 117.7(5) yes C42 . O3 . C48 . 118.5(6) yes C49 . O4 . C50 . 119.2(8) yes N1 . C1 . C2 . 110.6(5) yes N1 . C1 . C20 . 122.7(6) yes C2 . C1 . C20 . 126.7(6) yes C1 . C2 . C3 . 105.5(5) yes C1 . C2 . C54 . 130.7(6) yes C3 . C2 . C54 . 123.8(6) yes C2 . C3 . C4 . 106.8(5) yes C2 . C3 . C63 . 127.6(6) yes C4 . C3 . C63 . 125.6(6) yes C3 . C4 . N1 . 111.5(5) yes C3 . C4 . C5 . 122.7(6) yes N1 . C4 . C5 . 125.8(6) yes C4 . C5 . C6 . 131.7(6) yes C4 . C5 . H51 . 114.130 no C6 . C5 . H51 . 114.131 no C5 . C6 . N2 . 127.8(5) yes C5 . C6 . C7 . 124.7(6) yes N2 . C6 . C7 . 107.4(5) yes C6 . C7 . C8 . 107.5(6) yes C6 . C7 . C57 . 124.6(6) yes C8 . C7 . C57 . 128.0(6) yes C7 . C8 . C9 . 108.5(5) yes C7 . C8 . C53 . 124.3(6) yes C9 . C8 . C53 . 127.1(6) yes C8 . C9 . N2 . 106.1(5) yes C8 . C9 . C10 . 130.8(6) yes N2 . C9 . C10 . 123.1(5) yes C9 . C10 . C11 . 124.3(5) yes C9 . C10 . C27 . 117.7(5) yes C11 . C10 . C27 . 117.9(5) yes C10 . C11 . N3 . 122.2(5) yes C10 . C11 . C12 . 127.6(5) yes N3 . C11 . C12 . 110.2(5) yes C11 . C12 . C13 . 105.8(5) yes C11 . C12 . C56 . 130.4(5) yes C13 . C12 . C56 . 123.8(6) yes C12 . C13 . C14 . 107.1(6) yes C12 . C13 . C75 . 127.7(6) yes C14 . C13 . C75 . 125.1(5) yes C13 . C14 . N3 . 110.8(5) yes C13 . C14 . C15 . 122.2(6) yes N3 . C14 . C15 . 126.8(6) yes C14 . C15 . C16 . 131.1(6) yes C14 . C15 . H151 . 114.438 no C16 . C15 . H151 . 114.439 no C15 . C16 . N4 . 127.9(6) yes C15 . C16 . C17 . 124.6(6) yes N4 . C16 . C17 . 107.5(5) yes C16 . C17 . C18 . 108.2(6) yes C16 . C17 . C69 . 123.6(6) yes C18 . C17 . C69 . 127.9(5) yes C17 . C18 . C19 . 107.1(5) yes C17 . C18 . C55 . 124.4(6) yes C19 . C18 . C55 . 128.4(6) yes C18 . C19 . N4 . 106.9(6) yes C18 . C19 . C20 . 130.5(6) yes N4 . C19 . C20 . 122.7(6) yes C1 . C20 . C19 . 124.0(6) yes C1 . C20 . C21 . 118.1(6) yes C19 . C20 . C21 . 117.9(6) yes C20 . C21 . C22 . 119.4(5) yes C20 . C21 . C26 . 121.8(6) yes C22 . C21 . C26 . 118.8(6) yes C21 . C22 . C23 . 121.0(6) yes C21 . C22 . H221 . 119.507 no C23 . C22 . H221 . 119.509 no C22 . C23 . C24 . 118.3(6) yes C22 . C23 . C33 . 119.8(6) yes C24 . C23 . C33 . 122.0(6) yes C23 . C24 . C25 . 121.6(6) yes C23 . C24 . H241 . 119.194 no C25 . C24 . H241 . 119.190 no C24 . C25 . C26 . 119.5(6) yes C24 . C25 . H251 . 120.238 no C26 . C25 . H251 . 120.237 no C25 . C26 . C21 . 120.8(6) yes C25 . C26 . H261 . 119.609 no C21 . C26 . H261 . 119.610 no C10 . C27 . C28 . 120.3(5) yes C10 . C27 . C32 . 120.7(5) yes C28 . C27 . C32 . 119.0(6) yes C27 . C28 . C29 . 121.8(6) yes C27 . C28 . H281 . 119.096 no C29 . C28 . H281 . 119.095 no C28 . C29 . C30 . 119.0(6) yes C28 . C29 . C52 . 120.9(6) yes C30 . C29 . C52 . 120.0(6) yes C29 . C30 . C31 . 119.6(6) yes C29 . C30 . H301 . 120.216 no C31 . C30 . H301 . 120.217 no C30 . C31 . C32 . 121.4(6) yes C30 . C31 . H311 . 119.301 no C32 . C31 . H311 . 119.303 no C27 . C32 . C31 . 119.2(6) yes C27 . C32 . H321 . 120.423 no C31 . C32 . H321 . 120.422 no S1 . C33 . C23 . 114.8(6) yes S1 . C33 . H331 . 108.121 no C23 . C33 . H331 . 108.121 no S1 . C33 . H332 . 108.120 no C23 . C33 . H332 . 108.119 no H331 . C33 . H332 . 109.462 no S2 . C34 . C35 . 111.9(6) yes S2 . C34 . H341 . 108.866 no C35 . C34 . H341 . 108.867 no S2 . C34 . H342 . 108.865 no C35 . C34 . H342 . 108.866 no H341 . C34 . H342 . 109.467 no C34 . C35 . O1 . 107.8(6) yes C34 . C35 . H351 . 109.893 no O1 . C35 . H351 . 109.892 no C34 . C35 . H352 . 109.889 no O1 . C35 . H352 . 109.889 no H351 . C35 . H352 . 109.466 no O1 . C36 . C37 . 114.9(6) yes O1 . C36 . H361 . 108.100 no C37 . C36 . H361 . 108.099 no O1 . C36 . H362 . 108.099 no C37 . C36 . H362 . 108.097 no H361 . C36 . H362 . 109.468 no C36 . C37 . O2 . 108.9(6) yes C36 . C37 . H371 . 109.626 no O2 . C37 . H371 . 109.625 no C36 . C37 . H372 . 109.622 no O2 . C37 . H372 . 109.622 no H371 . C37 . H372 . 109.464 no O2 . C38 . C39 . 124.5(6) yes O2 . C38 . C46 . 114.1(6) yes C39 . C38 . C46 . 121.4(7) yes C38 . C39 . C40 . 118.9(6) yes C38 . C39 . H391 . 120.561 no C40 . C39 . H391 . 120.563 no C39 . C40 . C41 . 121.7(7) yes C39 . C40 . H401 . 119.155 no C41 . C40 . H401 . 119.154 no C40 . C41 . C47 . 120.2(7) yes C40 . C41 . H411 . 119.918 no C47 . C41 . H411 . 119.918 no O3 . C42 . C43 . 124.3(6) yes O3 . C42 . C47 . 114.5(6) yes C43 . C42 . C47 . 121.2(7) yes C42 . C43 . C44 . 119.5(7) yes C42 . C43 . H431 . 120.258 no C44 . C43 . H431 . 120.258 no C43 . C44 . C45 . 121.4(7) yes C43 . C44 . H441 . 119.322 no C45 . C44 . H441 . 119.320 no C44 . C45 . C46 . 120.2(7) yes C44 . C45 . H451 . 119.888 no C46 . C45 . H451 . 119.888 no C38 . C46 . C45 . 122.4(7) yes C38 . C46 . C47 . 117.9(6) yes C45 . C46 . C47 . 119.7(6) yes C42 . C47 . C46 . 118.0(6) yes C42 . C47 . C41 . 122.0(7) yes C46 . C47 . C41 . 120.0(6) yes O3 . C48 . C49 . 106.9(6) yes O3 . C48 . H481 . 110.124 no C49 . C48 . H481 . 110.123 no O3 . C48 . H482 . 110.123 no C49 . C48 . H482 . 110.124 no H481 . C48 . H482 . 109.467 no C48 . C49 . O4 . 109.8(8) yes C48 . C49 . H491 . 109.395 no O4 . C49 . H491 . 109.398 no C48 . C49 . H492 . 109.395 no O4 . C49 . H492 . 109.396 no H491 . C49 . H492 . 109.462 no O4 . C50 . C51 . 110.3(7) yes O4 . C50 . H501 . 109.272 no C51 . C50 . H501 . 109.268 no O4 . C50 . H502 . 109.268 no C51 . C50 . H502 . 109.269 no H501 . C50 . H502 . 109.467 no C50 . C51 . S3 . 113.0(7) yes C50 . C51 . H511 . 108.576 no S3 . C51 . H511 . 108.574 no C50 . C51 . H512 . 108.573 no S3 . C51 . H512 . 108.570 no H511 . C51 . H512 . 109.466 no C29 . C52 . S4 . 114.6(5) yes C29 . C52 . H521 . 108.187 no S4 . C52 . H521 . 108.187 no C29 . C52 . H522 . 108.187 no S4 . C52 . H522 . 108.186 no H521 . C52 . H522 . 109.467 no C8 . C53 . H531 . 109.465 no C8 . C53 . H532 . 109.467 no H531 . C53 . H532 . 109.476 no C8 . C53 . H533 . 109.467 no H531 . C53 . H533 . 109.475 no H532 . C53 . H533 . 109.477 no C2 . C54 . H541 . 109.468 no C2 . C54 . H542 . 109.464 no H541 . C54 . H542 . 109.477 no C2 . C54 . H543 . 109.465 no H541 . C54 . H543 . 109.478 no H542 . C54 . H543 . 109.474 no C18 . C55 . H551 . 109.467 no C18 . C55 . H552 . 109.466 no H551 . C55 . H552 . 109.475 no C18 . C55 . H553 . 109.467 no H551 . C55 . H553 . 109.477 no H552 . C55 . H553 . 109.475 no C12 . C56 . H561 . 109.468 no C12 . C56 . H562 . 109.464 no H561 . C56 . H562 . 109.479 no C12 . C56 . H563 . 109.464 no H561 . C56 . H563 . 109.478 no H562 . C56 . H563 . 109.474 no C7 . C57 . C58 . 113.5(7) yes C7 . C57 . H571 . 108.454 no C58 . C57 . H571 . 108.448 no C7 . C57 . H572 . 108.450 no C58 . C57 . H572 . 108.445 no H571 . C57 . H572 . 109.465 no C57 . C58 . C59 . 115.4(10) yes C57 . C58 . C259 . 114.7(10) yes C59 . C58 . C259 . 9(2) yes C57 . C58 . H581 . 107.971 no C59 . C58 . H581 . 107.964 no C259 . C58 . H581 . 115.914 no C57 . C58 . H582 . 107.967 no C59 . C58 . H582 . 107.970 no C259 . C58 . H582 . 100.252 no H581 . C58 . H582 . 109.466 no C58 . C59 . C60 . 115.8(15) yes C58 . C59 . H591 . 107.875 no C60 . C59 . H591 . 107.874 no C58 . C59 . H592 . 107.865 no C60 . C59 . H592 . 107.869 no H591 . C59 . H592 . 109.463 no C58 . C59 . H2591 . 118.055 no C60 . C59 . H2591 . 118.583 no H591 . C59 . H2591 . 27.926 no H592 . C59 . H2591 . 81.539 no C58 . C59 . H2592 . 96.301 no C60 . C59 . H2592 . 96.615 no H591 . C59 . H2592 . 132.505 no H592 . C59 . H2592 . 23.043 no H2591 . C59 . H2592 . 104.580 no C58 . C259 . C60 . 116.8(14) yes C58 . C259 . H591 . 97.236 no C60 . C259 . H591 . 96.938 no C58 . C259 . H592 . 118.451 no C60 . C259 . H592 . 117.921 no H591 . C259 . H592 . 101.946 no C58 . C259 . H2591 . 107.600 no C60 . C259 . H2591 . 107.599 no H591 . C259 . H2591 . 21.643 no H592 . C259 . H2591 . 80.305 no C58 . C259 . H2592 . 107.595 no C60 . C259 . H2592 . 107.598 no H591 . C259 . H2592 . 131.109 no H592 . C259 . H2592 . 29.164 no H2591 . C259 . H2592 . 109.467 no C59 . C60 . C259 . 9(2) yes C59 . C60 . C61 . 125.2(13) yes C259 . C60 . C61 . 126.9(13) yes C59 . C60 . C261 . 129.8(16) yes C259 . C60 . C261 . 121.1(14) yes C61 . C60 . C261 . 87.3(14) yes C59 . C60 . H601 . 105.407 no C259 . C60 . H601 . 111.634 no C61 . C60 . H601 . 105.412 no C261 . C60 . H601 . 99.541 no C59 . C60 . H602 . 105.407 no C259 . C60 . H602 . 96.717 no C61 . C60 . H602 . 105.404 no C261 . C60 . H602 . 24.457 no H601 . C60 . H602 . 109.465 no C60 . C61 . C62 . 116.0(16) yes C60 . C61 . H611 . 107.815 no C62 . C61 . H611 . 107.831 no C60 . C61 . H612 . 107.821 no C62 . C61 . H612 . 107.820 no H611 . C61 . H612 . 109.461 no C61 . C62 . C262 . 101.2(14) yes C61 . C62 . H2623 . 113.180 no C262 . C62 . H2623 . 40.838 no C61 . C62 . H621 . 109.461 no C262 . C62 . H621 . 139.835 no H2623 . C62 . H621 . 101.644 no C61 . C62 . H622 . 109.456 no C262 . C62 . H622 . 82.960 no H2623 . C62 . H622 . 113.312 no H621 . C62 . H622 . 109.464 no C61 . C62 . H623 . 109.473 no C262 . C62 . H623 . 33.393 no H2623 . C62 . H623 . 7.845 no H621 . C62 . H623 . 109.489 no H622 . C62 . H623 . 109.484 no C60 . C261 . C262 . 119.6(16) yes C60 . C261 . H602 . 37.091 no C262 . C261 . H602 . 156.708 no C60 . C261 . H2611 . 106.875 no C262 . C261 . H2611 . 106.869 no H602 . C261 . H2611 . 86.789 no C60 . C261 . H2612 . 106.875 no C262 . C261 . H2612 . 106.877 no H602 . C261 . H2612 . 85.254 no H2611 . C261 . H2612 . 109.459 no C261 . C262 . C62 . 99.3(16) yes C261 . C262 . H2621 . 109.469 no C62 . C262 . H2621 . 139.885 no C261 . C262 . H2622 . 109.469 no C62 . C262 . H2622 . 85.416 no H2621 . C262 . H2622 . 109.487 no C261 . C262 . H2623 . 109.456 no C62 . C262 . H2623 . 32.199 no H2621 . C262 . H2623 . 109.469 no H2622 . C262 . H2623 . 109.476 no C261 . C262 . H623 . 108.697 no C62 . C262 . H623 . 41.220 no H2621 . C262 . H623 . 101.566 no H2622 . C262 . H623 . 117.740 no H2623 . C262 . H623 . 9.346 no C3 . C63 . C64 . 110.8(6) yes C3 . C63 . H631 . 109.129 no C64 . C63 . H631 . 109.126 no C3 . C63 . H632 . 109.129 no C64 . C63 . H632 . 109.125 no H631 . C63 . H632 . 109.466 no C63 . C64 . C65 . 114.8(7) yes C63 . C64 . H641 . 108.126 no C65 . C64 . H641 . 108.128 no C63 . C64 . H642 . 108.126 no C65 . C64 . H642 . 108.128 no H641 . C64 . H642 . 109.465 no C64 . C65 . C66 . 113.6(8) yes C64 . C65 . H651 . 108.420 no C66 . C65 . H651 . 108.418 no C64 . C65 . H652 . 108.420 no C66 . C65 . H652 . 108.417 no H651 . C65 . H652 . 109.467 no C65 . C66 . C67 . 117.5(9) yes C65 . C66 . H661 . 107.429 no C67 . C66 . H661 . 107.429 no C65 . C66 . H662 . 107.431 no C67 . C66 . H662 . 107.431 no H661 . C66 . H662 . 109.466 no C66 . C67 . C68 . 119.6(14) yes C66 . C67 . C268 . 121.1(13) yes C68 . C67 . C268 . 58.6(15) yes C66 . C67 . H671 . 106.888 no C68 . C67 . H671 . 106.899 no C268 . C67 . H671 . 49.466 no C66 . C67 . H672 . 106.882 no C68 . C67 . H672 . 106.860 no C268 . C67 . H672 . 130.932 no H671 . C67 . H672 . 109.465 no C67 . C68 . C268 . 62.1(11) yes C67 . C68 . H681 . 109.482 no C268 . C68 . H681 . 82.214 no C67 . C68 . H682 . 109.432 no C268 . C68 . H682 . 68.005 no H681 . C68 . H682 . 109.451 no C67 . C68 . H683 . 109.487 no C268 . C68 . H683 . 167.837 no H681 . C68 . H683 . 109.519 no H682 . C68 . H683 . 109.457 no C67 . C268 . C68 . 59.4(10) yes C67 . C268 . H671 . 42.237 no C68 . C268 . H671 . 100.619 no C67 . C268 . H2681 . 109.459 no C68 . C268 . H2681 . 85.437 no H671 . C268 . H2681 . 106.925 no C67 . C268 . H2682 . 109.466 no C68 . C268 . H2682 . 164.372 no H671 . C268 . H2682 . 71.154 no H2681 . C268 . H2682 . 109.479 no C67 . C268 . H2683 . 109.462 no C68 . C268 . H2683 . 68.020 no H671 . C268 . H2683 . 140.535 no H2681 . C268 . H2683 . 109.474 no H2682 . C268 . H2683 . 109.487 no C17 . C69 . C70 . 112.8(5) yes C17 . C69 . H691 . 108.640 no C70 . C69 . H691 . 108.639 no C17 . C69 . H692 . 108.640 no C70 . C69 . H692 . 108.638 no H691 . C69 . H692 . 109.464 no C69 . C70 . C71 . 113.4(5) yes C69 . C70 . H701 . 108.484 no C71 . C70 . H701 . 108.485 no C69 . C70 . H702 . 108.485 no C71 . C70 . H702 . 108.485 no H701 . C70 . H702 . 109.468 no C70 . C71 . C72 . 114.9(6) yes C70 . C71 . H711 . 108.086 no C72 . C71 . H711 . 108.087 no C70 . C71 . H712 . 108.087 no C72 . C71 . H712 . 108.088 no H711 . C71 . H712 . 109.470 no C71 . C72 . C73 . 115.6(7) yes C71 . C72 . H721 . 107.911 no C73 . C72 . H721 . 107.907 no C71 . C72 . H722 . 107.911 no C73 . C72 . H722 . 107.911 no H721 . C72 . H722 . 109.463 no C72 . C73 . C74 . 113.0(8) yes C72 . C73 . H731 . 108.572 no C74 . C73 . H731 . 108.579 no C72 . C73 . H732 . 108.566 no C74 . C73 . H732 . 108.576 no H731 . C73 . H732 . 109.454 no C73 . C74 . H741 . 109.453 no C73 . C74 . H742 . 109.462 no H741 . C74 . H742 . 109.481 no C73 . C74 . H743 . 109.461 no H741 . C74 . H743 . 109.474 no H742 . C74 . H743 . 109.497 no C13 . C75 . C76 . 114.4(5) yes C13 . C75 . H751 . 108.241 no C76 . C75 . H751 . 108.239 no C13 . C75 . H752 . 108.241 no C76 . C75 . H752 . 108.238 no H751 . C75 . H752 . 109.464 no C75 . C76 . C77 . 116.9(5) yes C75 . C76 . H761 . 107.574 no C77 . C76 . H761 . 107.574 no C75 . C76 . H762 . 107.575 no C77 . C76 . H762 . 107.575 no H761 . C76 . H762 . 109.467 no C76 . C77 . C78 . 113.6(6) yes C76 . C77 . H771 . 108.440 no C78 . C77 . H771 . 108.441 no C76 . C77 . H772 . 108.440 no C78 . C77 . H772 . 108.441 no H771 . C77 . H772 . 109.470 no C77 . C78 . C79 . 118.9(8) yes C77 . C78 . H781 . 107.057 no C79 . C78 . H781 . 107.056 no C77 . C78 . H782 . 107.056 no C79 . C78 . H782 . 107.053 no H781 . C78 . H782 . 109.463 no C78 . C79 . C80 . 122.3(9) yes C78 . C79 . H791 . 106.177 no C80 . C79 . H791 . 106.188 no C78 . C79 . H792 . 106.180 no C80 . C79 . H792 . 106.185 no H791 . C79 . H792 . 109.453 no C79 . C80 . C380 . 111.1(18) yes C79 . C80 . H801 . 109.454 no C380 . C80 . H801 . 136.486 no C79 . C80 . H802 . 109.460 no C380 . C80 . H802 . 70.567 no H801 . C80 . H802 . 109.470 no C79 . C80 . H803 . 109.467 no C380 . C80 . H803 . 41.174 no H801 . C80 . H803 . 109.480 no H802 . C80 . H803 . 109.496 no C79 . C80 . H3802 . 157.641 no C380 . C80 . H3802 . 74.996 no H801 . C80 . H3802 . 73.500 no H802 . C80 . H3802 . 50.944 no H803 . C80 . H3802 . 89.411 no C79 . C80 . H3803 . 59.044 no C380 . C80 . H3803 . 53.193 no H801 . C80 . H3803 . 152.970 no H802 . C80 . H3803 . 97.559 no H803 . C80 . H3803 . 59.478 no H3802 . C80 . H3803 . 127.219 no C101 . N5 . C104 . 106.9(6) yes C106 . N6 . C109 . 109.5(5) yes C106 . N6 . H3 . 119.403 no C109 . N6 . H3 . 131.119 no C111 . N7 . C114 . 106.5(5) yes C116 . N8 . C119 . 109.5(5) yes C116 . N8 . H4 . 133.747 no C119 . N8 . H4 . 116.707 no S6 . S5 . C152 . 106.5(4) yes S5 . S6 . C151 . 105.1(4) yes S8 . S7 . C134 . 105.1(4) yes S7 . S8 . C133 . 105.1(3) yes C149 . O5 . C150 . 114.2(8) yes C142 . O6 . C148 . 117.1(7) yes C137 . O7 . C138 . 118.1(6) yes C135 . O8 . C136 . 113.1(7) yes N5 . C101 . C102 . 108.1(6) yes N5 . C101 . C120 . 122.3(6) yes C102 . C101 . C120 . 129.5(6) yes C101 . C102 . C103 . 108.0(6) yes C101 . C102 . C154 . 126.8(7) yes C103 . C102 . C154 . 125.2(7) yes C102 . C103 . C104 . 106.6(6) yes C102 . C103 . C163 . 128.0(8) yes C104 . C103 . C163 . 125.4(7) yes C103 . C104 . N5 . 110.4(6) yes C103 . C104 . C105 . 122.6(6) yes N5 . C104 . C105 . 126.9(7) yes C104 . C105 . C106 . 129.8(6) yes C104 . C105 . H1051 . 115.101 no C106 . C105 . H1051 . 115.097 no C105 . C106 . N6 . 127.7(6) yes C105 . C106 . C107 . 123.5(6) yes N6 . C106 . C107 . 108.8(6) yes C106 . C107 . C108 . 107.5(6) yes C106 . C107 . C157 . 123.6(7) yes C108 . C107 . C157 . 128.8(7) yes C107 . C108 . C109 . 106.8(6) yes C107 . C108 . C153 . 125.1(7) yes C109 . C108 . C153 . 128.0(7) yes C108 . C109 . N6 . 107.4(6) yes C108 . C109 . C110 . 129.2(6) yes N6 . C109 . C110 . 123.4(6) yes C109 . C110 . C111 . 124.7(6) yes C109 . C110 . C127 . 117.5(6) yes C111 . C110 . C127 . 117.7(6) yes C110 . C111 . N7 . 121.5(6) yes C110 . C111 . C112 . 128.4(6) yes N7 . C111 . C112 . 110.0(5) yes C111 . C112 . C113 . 105.4(6) yes C111 . C112 . C156 . 129.0(6) yes C113 . C112 . C156 . 125.5(6) yes C112 . C113 . C114 . 108.6(6) yes C112 . C113 . C175 . 127.2(7) yes C114 . C113 . C175 . 124.1(6) yes C113 . C114 . N7 . 109.4(5) yes C113 . C114 . C115 . 123.8(6) yes N7 . C114 . C115 . 126.6(6) yes C114 . C115 . C116 . 131.6(6) yes C114 . C115 . H1151 . 114.177 no C116 . C115 . H1151 . 114.181 no C115 . C116 . N8 . 127.0(6) yes C115 . C116 . C117 . 125.1(6) yes N8 . C116 . C117 . 107.9(6) yes C116 . C117 . C118 . 107.4(6) yes C116 . C117 . C169 . 124.4(7) yes C118 . C117 . C169 . 128.1(6) yes C117 . C118 . C119 . 107.6(6) yes C117 . C118 . C155 . 124.1(7) yes C119 . C118 . C155 . 128.1(7) yes C118 . C119 . N8 . 107.4(6) yes C118 . C119 . C120 . 129.5(6) yes N8 . C119 . C120 . 123.1(6) yes C119 . C120 . C101 . 124.1(6) yes C119 . C120 . C121 . 117.3(6) yes C101 . C120 . C121 . 118.6(6) yes C120 . C121 . C122 . 119.2(6) yes C120 . C121 . C126 . 121.4(6) yes C122 . C121 . C126 . 119.3(7) yes C121 . C122 . C123 . 121.1(7) yes C121 . C122 . H1221 . 119.456 no C123 . C122 . H1221 . 119.452 no C122 . C123 . C124 . 119.1(7) yes C122 . C123 . C133 . 119.4(7) yes C124 . C123 . C133 . 121.5(7) yes C123 . C124 . C125 . 120.3(7) yes C123 . C124 . H1241 . 119.855 no C125 . C124 . H1241 . 119.855 no C124 . C125 . C126 . 120.1(7) yes C124 . C125 . H1251 . 119.946 no C126 . C125 . H1251 . 119.955 no C125 . C126 . C121 . 120.1(7) yes C125 . C126 . H1261 . 119.960 no C121 . C126 . H1261 . 119.961 no C110 . C127 . C128 . 119.5(5) yes C110 . C127 . C132 . 122.0(6) yes C128 . C127 . C132 . 118.4(6) yes C127 . C128 . C129 . 121.0(6) yes C127 . C128 . H1281 . 119.516 no C129 . C128 . H1281 . 119.516 no C128 . C129 . C130 . 118.9(7) yes C128 . C129 . C152 . 120.4(8) yes C130 . C129 . C152 . 120.5(8) yes C129 . C130 . C131 . 120.2(7) yes C129 . C130 . H1301 . 119.890 no C131 . C130 . H1301 . 119.893 no C130 . C131 . C132 . 120.7(7) yes C130 . C131 . H1311 . 119.644 no C132 . C131 . H1311 . 119.642 no C127 . C132 . C131 . 120.7(7) yes C127 . C132 . H1321 . 119.633 no C131 . C132 . H1321 . 119.631 no S8 . C133 . C123 . 109.9(6) yes S8 . C133 . H1331 . 109.372 no C123 . C133 . H1331 . 109.371 no S8 . C133 . H1332 . 109.373 no C123 . C133 . H1332 . 109.373 no H1331 . C133 . H1332 . 109.467 no S7 . C134 . C135 . 116.8(8) yes S7 . C134 . H1341 . 107.604 no C135 . C134 . H1341 . 107.602 no S7 . C134 . H1342 . 107.603 no C135 . C134 . H1342 . 107.604 no H1341 . C134 . H1342 . 109.465 no C134 . C135 . O8 . 108.7(8) yes C134 . C135 . H1351 . 109.668 no O8 . C135 . H1351 . 109.666 no C134 . C135 . H1352 . 109.665 no O8 . C135 . H1352 . 109.666 no H1351 . C135 . H1352 . 109.468 no O8 . C136 . C137 . 112.0(8) yes O8 . C136 . H1361 . 108.829 no C137 . C136 . H1361 . 108.825 no O8 . C136 . H1362 . 108.828 no C137 . C136 . H1362 . 108.823 no H1361 . C136 . H1362 . 109.469 no C136 . C137 . O7 . 109.5(7) yes C136 . C137 . H1371 . 109.452 no O7 . C137 . H1371 . 109.453 no C136 . C137 . H1372 . 109.453 no O7 . C137 . H1372 . 109.453 no H1371 . C137 . H1372 . 109.468 no O7 . C138 . C139 . 125.3(8) yes O7 . C138 . C146 . 114.8(7) yes C139 . C138 . C146 . 120.0(8) yes C138 . C139 . C140 . 120.1(8) yes C138 . C139 . H1391 . 119.969 no C140 . C139 . H1391 . 119.977 no C139 . C140 . C141 . 121.1(7) yes C139 . C140 . H1401 . 119.429 no C141 . C140 . H1401 . 119.425 no C140 . C141 . C147 . 118.6(8) yes C140 . C141 . H1411 . 120.704 no C147 . C141 . H1411 . 120.702 no O6 . C142 . C143 . 125.8(8) yes O6 . C142 . C147 . 114.4(7) yes C143 . C142 . C147 . 119.7(9) yes C142 . C143 . C144 . 119.4(8) yes C142 . C143 . H1431 . 120.297 no C144 . C143 . H1431 . 120.290 no C143 . C144 . C145 . 122.0(8) yes C143 . C144 . H1441 . 118.979 no C145 . C144 . H1441 . 118.983 no C144 . C145 . C146 . 120.8(8) yes C144 . C145 . H1451 . 119.605 no C146 . C145 . H1451 . 119.608 no C138 . C146 . C145 . 122.0(8) yes C138 . C146 . C147 . 119.1(7) yes C145 . C146 . C147 . 119.0(7) yes C142 . C147 . C141 . 119.8(8) yes C142 . C147 . C146 . 119.1(7) yes C141 . C147 . C146 . 121.1(7) yes O6 . C148 . C149 . 105.7(7) yes O6 . C148 . H1481 . 110.395 no C149 . C148 . H1481 . 110.398 no O6 . C148 . H1482 . 110.398 no C149 . C148 . H1482 . 110.401 no H1481 . C148 . H1482 . 109.465 no O5 . C149 . C148 . 110.8(9) yes O5 . C149 . H1491 . 109.139 no C148 . C149 . H1491 . 109.137 no O5 . C149 . H1492 . 109.139 no C148 . C149 . H1492 . 109.136 no H1491 . C149 . H1492 . 109.467 no O5 . C150 . C151 . 107.1(11) yes O5 . C150 . H1501 . 110.054 no C151 . C150 . H1501 . 110.054 no O5 . C150 . H1502 . 110.055 no C151 . C150 . H1502 . 110.057 no H1501 . C150 . H1502 . 109.465 no C150 . C151 . S6 . 114.6(11) yes C150 . C151 . H1511 . 108.168 no S6 . C151 . H1511 . 108.166 no C150 . C151 . H1512 . 108.164 no S6 . C151 . H1512 . 108.162 no H1511 . C151 . H1512 . 109.474 no S5 . C152 . C129 . 105.3(7) yes S5 . C152 . H1521 . 110.521 no C129 . C152 . H1521 . 110.513 no S5 . C152 . H1522 . 110.515 no C129 . C152 . H1522 . 110.509 no H1521 . C152 . H1522 . 109.464 no C108 . C153 . H1531 . 109.466 no C108 . C153 . H1532 . 109.468 no H1531 . C153 . H1532 . 109.474 no C108 . C153 . H1533 . 109.469 no H1531 . C153 . H1533 . 109.474 no H1532 . C153 . H1533 . 109.477 no C102 . C154 . H1541 . 109.467 no C102 . C154 . H1542 . 109.467 no H1541 . C154 . H1542 . 109.471 no C102 . C154 . H1543 . 109.471 no H1541 . C154 . H1543 . 109.475 no H1542 . C154 . H1543 . 109.476 no C118 . C155 . H1551 . 109.466 no C118 . C155 . H1552 . 109.469 no H1551 . C155 . H1552 . 109.475 no C118 . C155 . H1553 . 109.468 no H1551 . C155 . H1553 . 109.473 no H1552 . C155 . H1553 . 109.476 no C112 . C156 . H1561 . 109.467 no C112 . C156 . H1562 . 109.465 no H1561 . C156 . H1562 . 109.477 no C112 . C156 . H1563 . 109.464 no H1561 . C156 . H1563 . 109.477 no H1562 . C156 . H1563 . 109.476 no C107 . C157 . C158 . 111.9(6) yes C107 . C157 . H1571 . 108.863 no C158 . C157 . H1571 . 108.862 no C107 . C157 . H1572 . 108.860 no C158 . C157 . H1572 . 108.861 no H1571 . C157 . H1572 . 109.467 no C157 . C158 . C159 . 110.7(7) yes C157 . C158 . H1581 . 109.173 no C159 . C158 . H1581 . 109.171 no C157 . C158 . H1582 . 109.173 no C159 . C158 . H1582 . 109.174 no H1581 . C158 . H1582 . 109.467 no C158 . C159 . C160 . 117.4(8) yes C158 . C159 . H1591 . 107.466 no C160 . C159 . H1591 . 107.465 no C158 . C159 . H1592 . 107.462 no C160 . C159 . H1592 . 107.466 no H1591 . C159 . H1592 . 109.468 no C159 . C160 . C161 . 118.3(9) yes C159 . C160 . H1601 . 107.226 no C161 . C160 . H1601 . 107.231 no C159 . C160 . H1602 . 107.222 no C161 . C160 . H1602 . 107.220 no H1601 . C160 . H1602 . 109.467 no C160 . C161 . C162 . 115.6(8) yes C160 . C161 . H1611 . 107.918 no C162 . C161 . H1611 . 107.922 no C160 . C161 . H1612 . 107.928 no C162 . C161 . H1612 . 107.925 no H1611 . C161 . H1612 . 109.467 no C161 . C162 . H1621 . 109.467 no C161 . C162 . H1622 . 109.467 no H1621 . C162 . H1622 . 109.473 no C161 . C162 . H1623 . 109.467 no H1621 . C162 . H1623 . 109.477 no H1622 . C162 . H1623 . 109.477 no C103 . C163 . C164 . 114.3(9) yes C103 . C163 . H1631 . 108.255 no C164 . C163 . H1631 . 108.250 no C103 . C163 . H1632 . 108.255 no C164 . C163 . H1632 . 108.255 no H1631 . C163 . H1632 . 109.470 no C163 . C164 . C165 . 113.0(9) yes C163 . C164 . H1641 . 108.593 no C165 . C164 . H1641 . 108.594 no C163 . C164 . H1642 . 108.584 no C165 . C164 . H1642 . 108.582 no H1641 . C164 . H1642 . 109.458 no C164 . C165 . C166 . 116.8(12) yes C164 . C165 . C366 . 123.1(11) yes C166 . C165 . C366 . 93.1(16) yes C164 . C165 . H1651 . 107.609 no C166 . C165 . H1651 . 107.614 no C366 . C165 . H1651 . 107.285 no C164 . C165 . H1652 . 107.619 no C166 . C165 . H1652 . 107.615 no C366 . C165 . H1652 . 16.849 no H1651 . C165 . H1652 . 109.469 no C165 . C166 . C167 . 111.8(14) yes C165 . C166 . H1661 . 108.897 no C167 . C166 . H1661 . 108.895 no C165 . C166 . H1662 . 108.892 no C167 . C166 . H1662 . 108.892 no H1661 . C166 . H1662 . 109.469 no C166 . C167 . C168 . 115.8(15) yes C166 . C167 . H1671 . 107.860 no C168 . C167 . H1671 . 107.858 no C166 . C167 . H1672 . 107.861 no C168 . C167 . H1672 . 107.862 no H1671 . C167 . H1672 . 109.463 no C167 . C168 . H1681 . 109.474 no C167 . C168 . H1682 . 109.464 no H1681 . C168 . H1682 . 109.479 no C167 . C168 . H1683 . 109.462 no H1681 . C168 . H1683 . 109.481 no H1682 . C168 . H1683 . 109.468 no C165 . C366 . C367 . 122.3(16) yes C165 . C366 . H1652 . 27.060 no C367 . C366 . H1652 . 147.283 no C165 . C366 . H3661 . 106.191 no C367 . C366 . H3661 . 106.163 no H1652 . C366 . H3661 . 85.118 no C165 . C366 . H3662 . 106.185 no C367 . C366 . H3662 . 106.195 no H1652 . C366 . H3662 . 98.284 no H3661 . C366 . H3662 . 109.465 no C366 . C367 . C368 . 140.7(19) yes C366 . C367 . H3671 . 101.217 no C368 . C367 . H3671 . 101.243 no C366 . C367 . H3672 . 101.177 no C368 . C367 . H3672 . 101.178 no H3671 . C367 . H3672 . 109.407 no C367 . C368 . H3681 . 109.482 no C367 . C368 . H3682 . 109.413 no H3681 . C368 . H3682 . 109.464 no C367 . C368 . H3683 . 109.480 no H3681 . C368 . H3683 . 109.506 no H3682 . C368 . H3683 . 109.482 no C117 . C169 . C170 . 115.0(6) yes C117 . C169 . H1691 . 108.071 no C170 . C169 . H1691 . 108.070 no C117 . C169 . H1692 . 108.071 no C170 . C169 . H1692 . 108.070 no H1691 . C169 . H1692 . 109.466 no C169 . C170 . C171 . 112.5(7) yes C169 . C170 . H1701 . 108.707 no C171 . C170 . H1701 . 108.705 no C169 . C170 . H1702 . 108.707 no C171 . C170 . H1702 . 108.708 no H1701 . C170 . H1702 . 109.466 no C170 . C171 . C172 . 119.1(9) yes C170 . C171 . H1711 . 107.021 no C172 . C171 . H1711 . 107.016 no C170 . C171 . H1712 . 107.017 no C172 . C171 . H1712 . 107.018 no H1711 . C171 . H1712 . 109.466 no C171 . C172 . C173 . 118.5(9) yes C171 . C172 . H1721 . 107.165 no C173 . C172 . H1721 . 107.168 no C171 . C172 . H1722 . 107.160 no C173 . C172 . H1722 . 107.157 no H1721 . C172 . H1722 . 109.466 no C172 . C173 . C174 . 113.8(9) yes C172 . C173 . H1731 . 108.368 no C174 . C173 . H1731 . 108.373 no C172 . C173 . H1732 . 108.379 no C174 . C173 . H1732 . 108.375 no H1731 . C173 . H1732 . 109.466 no C173 . C174 . H1741 . 109.467 no C173 . C174 . H1742 . 109.466 no H1741 . C174 . H1742 . 109.473 no C173 . C174 . H1743 . 109.466 no H1741 . C174 . H1743 . 109.478 no H1742 . C174 . H1743 . 109.476 no C113 . C175 . C176 . 114.3(7) yes C113 . C175 . H1751 . 108.252 no C176 . C175 . H1751 . 108.250 no C113 . C175 . H1752 . 108.250 no C176 . C175 . H1752 . 108.249 no H1751 . C175 . H1752 . 109.465 no C175 . C176 . C177 . 125.6(9) yes C175 . C176 . C377 . 124.0(9) yes C177 . C176 . C377 . 104.0(11) yes C175 . C176 . H1761 . 105.301 no C177 . C176 . H1761 . 105.302 no C377 . C176 . H1761 . 29.510 no C175 . C176 . H1762 . 105.299 no C177 . C176 . H1762 . 105.295 no C377 . C176 . H1762 . 81.776 no H1761 . C176 . H1762 . 109.462 no C176 . C177 . C178 . 122.5(13) yes C176 . C177 . H1771 . 106.116 no C178 . C177 . H1771 . 106.120 no C176 . C177 . H1772 . 106.126 no C178 . C177 . H1772 . 106.124 no H1771 . C177 . H1772 . 109.458 no C177 . C178 . C179 . 114.1(13) yes C177 . C178 . H1781 . 108.307 no C179 . C178 . H1781 . 108.306 no C177 . C178 . H1782 . 108.306 no C179 . C178 . H1782 . 108.315 no H1781 . C178 . H1782 . 109.470 no C178 . C179 . C180 . 113.3(14) yes C178 . C179 . H1791 . 108.514 no C180 . C179 . H1791 . 108.512 no C178 . C179 . H1792 . 108.503 no C180 . C179 . H1792 . 108.506 no H1791 . C179 . H1792 . 109.474 no C179 . C180 . H1801 . 109.473 no C179 . C180 . H1802 . 109.464 no H1801 . C180 . H1802 . 109.482 no C179 . C180 . H1803 . 109.467 no H1801 . C180 . H1803 . 109.478 no H1802 . C180 . H1803 . 109.463 no C176 . C377 . C378 . 116.6(14) yes C176 . C377 . H1761 . 41.256 no C378 . C377 . H1761 . 131.668 no C176 . C377 . H3771 . 107.663 no C378 . C377 . H3771 . 107.663 no H1761 . C377 . H3771 . 66.454 no C176 . C377 . H3772 . 107.670 no C378 . C377 . H3772 . 107.670 no H1761 . C377 . H3772 . 119.665 no H3771 . C377 . H3772 . 109.461 no C377 . C378 . C379 . 112.9(14) yes C377 . C378 . H3781 . 108.621 no C379 . C378 . H3781 . 108.630 no C377 . C378 . H3782 . 108.612 no C379 . C378 . H3782 . 108.622 no H3781 . C378 . H3782 . 109.465 no C378 . C379 . C380 . 123.0(17) yes C378 . C379 . H3791 . 105.973 no C380 . C379 . H3791 . 106.021 no H803 . C379 . H3791 . 120.222 no C378 . C379 . H3792 . 105.980 no C380 . C379 . H3792 . 105.943 no H803 . C379 . H3792 . 117.219 no H3791 . C379 . H3792 . 109.475 no C379 . C380 . C80 . 117(2) yes C379 . C380 . H802 . 144.270 no C379 . C380 . H3801 . 109.465 no C379 . C380 . H3802 . 109.400 no H3801 . C380 . H3802 . 109.407 no C379 . C380 . H3803 . 109.520 no H3801 . C380 . H3803 . 109.565 no H3802 . C380 . H3803 . 109.471 no #===END