# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2007 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Mohamed Makha' _publ_contact_author_address ; Chemistry The University of Western Australia 35 stirling Hwy Crawely Nedlans Perth WA 6009 AUSTRALIA ; _publ_contact_author_email MMAKHA@CHEM.UWA.EDU.AU _publ_section_title ; Solution and solid state interplay of isomeric 4'-(Pyridyl)-3,2':6',3''-terpyridines with p-sulfonatocalix[4]arene ; loop_ _publ_author_name M.Makha C.Raston C.Smith A.N.Sobolev data_cs2354 _database_code_depnum_ccdc_archive 'CCDC 615242' # 4. TEXT _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C28 H20 O16 S4), 5(C20 H14 N4), 24(H2 O)' _chemical_formula_sum 'C212 H198 N20 O88 S16' _chemical_formula_weight 4946.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.349(2) _cell_length_b 33.402(4) _cell_length_c 42.855(5) _cell_angle_alpha 90.0 _cell_angle_beta 93.069(2) _cell_angle_gamma 90.0 _cell_volume 24798(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 9476 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 24.87 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10280 _exptl_absorpt_coefficient_mu 0.231 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8738 _exptl_absorpt_correction_T_max 0.9773 _exptl_absorpt_process_details 'SADABS - Bruker area detector absorption corrections' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77928 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.0939 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 25.00 _reflns_number_total 21192 _reflns_number_gt 7728 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL, v. 5.1' _computing_structure_refinement 'Bruker SHELXTL, v. 5.1' _computing_molecular_graphics 'Bruker SHELXTL, v. 5.1' _computing_publication_material 'Bruker SHELXTL, v. 5.1' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+750.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens constr _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21192 _refine_ls_number_parameters 1141 _refine_ls_number_restraints 415 _refine_ls_R_factor_all 0.3617 _refine_ls_R_factor_gt 0.2234 _refine_ls_wR_factor_ref 0.5783 _refine_ls_wR_factor_gt 0.4862 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.978 _refine_ls_shift/su_max 2.540 _refine_ls_shift/su_mean 0.033 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1125(6) 0.0880(3) 0.1148(2) 0.079(3) Uani 1 1 d D . . C11 C 0.0568(7) 0.1152(4) 0.1210(3) 0.071(4) Uani 1 1 d D . . C12 C 0.0069(9) 0.1321(4) 0.0965(4) 0.080(4) Uani 1 1 d . . . C13 C -0.0446(9) 0.1602(5) 0.1058(4) 0.079(4) Uani 1 1 d . . . H13A H -0.0759 0.1732 0.0900 0.095 Uiso 1 1 calc R . . C14 C -0.0544(6) 0.1711(3) 0.1360(3) 0.081(4) Uani 1 1 d D . . C15 C -0.0072(9) 0.1541(4) 0.1596(3) 0.075(4) Uani 1 1 d . . . H15A H -0.0122 0.1618 0.1807 0.090 Uiso 1 1 calc R . . C16 C 0.0475(8) 0.1259(4) 0.1520(3) 0.068(4) Uani 1 1 d . . . S1 S -0.1218(3) 0.20636(18) 0.14711(13) 0.129(2) Uani 1 1 d D . . O11 O -0.1603(7) 0.2209(4) 0.1194(3) 0.181(4) Uani 1 1 d D . . O12 O -0.1733(7) 0.1864(4) 0.1665(3) 0.181(4) Uani 1 1 d D . . O13 O -0.0805(8) 0.2372(4) 0.1635(3) 0.181(4) Uani 1 1 d D . . C1 C 0.0188(8) 0.1232(4) 0.0639(3) 0.079(4) Uani 1 1 d . . . H1A H -0.0292 0.1290 0.0511 0.095 Uiso 1 1 calc R . . H1B H 0.0307 0.0944 0.0616 0.095 Uiso 1 1 calc R . . O2 O 0.1646(7) 0.0913(2) 0.0532(2) 0.091(3) Uani 1 1 d D . . C21 C 0.1606(10) 0.1317(3) 0.0488(3) 0.074(4) Uani 1 1 d D . . C22 C 0.2211(8) 0.1551(4) 0.0398(3) 0.060(3) Uani 1 1 d . . . C23 C 0.2091(8) 0.1952(4) 0.0351(3) 0.065(3) Uani 1 1 d . . . H23A H 0.2508 0.2111 0.0287 0.078 Uiso 1 1 calc R . . C24 C 0.1372(6) 0.2140(2) 0.0392(2) 0.067(4) Uani 1 1 d D A . C25 C 0.0774(8) 0.1895(4) 0.0480(3) 0.065(4) Uani 1 1 d . . . H25A H 0.0287 0.2012 0.0516 0.078 Uiso 1 1 calc R . . C26 C 0.0867(8) 0.1489(4) 0.0517(3) 0.065(4) Uani 1 1 d . . . S2 S 0.1233(2) 0.26534(11) 0.03355(9) 0.0795(11) Uani 1 1 d D . . O21 O 0.0462(6) 0.2738(4) 0.0414(3) 0.115(3) Uiso 0.75 1 d PD A 1 O22 O 0.1796(7) 0.2849(4) 0.0539(3) 0.115(3) Uiso 0.75 1 d PD A 1 O23 O 0.1358(7) 0.2728(4) 0.0013(2) 0.115(3) Uiso 0.75 1 d PD A 1 O21' O 0.1927(9) 0.2805(4) 0.0216(7) 0.115(3) Uiso 0.25 1 d PD A 2 O22' O 0.1085(19) 0.2817(4) 0.0635(3) 0.115(3) Uiso 0.25 1 d PD A 2 O23' O 0.0584(13) 0.2693(4) 0.0117(6) 0.115(3) Uiso 0.25 1 d PD A 2 C2 C 0.3022(8) 0.1381(5) 0.0370(3) 0.080(4) Uani 1 1 d . . . H2A H 0.2991 0.1085 0.0361 0.096 Uiso 1 1 calc R . . H2B H 0.3227 0.1475 0.0171 0.096 Uiso 1 1 calc R . . O3 O 0.2919(6) 0.1064(3) 0.0956(2) 0.084(3) Uani 1 1 d D . . C31 C 0.3499(7) 0.1337(4) 0.0939(4) 0.075(4) Uani 1 1 d D . . C32 C 0.3966(9) 0.1467(4) 0.1191(3) 0.070(4) Uani 1 1 d . . . C33 C 0.4525(9) 0.1741(5) 0.1137(4) 0.087(4) Uani 1 1 d . . . H33A H 0.4832 0.1841 0.1310 0.104 Uiso 1 1 calc R . . C34 C 0.4664(6) 0.1881(4) 0.0840(3) 0.092(5) Uani 1 1 d D . . C35 C 0.4136(10) 0.1778(5) 0.0595(4) 0.087(5) Uani 1 1 d . . . H35A H 0.4172 0.1903 0.0398 0.105 Uiso 1 1 calc R . . C36 C 0.3569(9) 0.1502(4) 0.0636(3) 0.072(4) Uani 1 1 d . . . S3 S 0.5429(3) 0.2210(2) 0.07874(15) 0.156(3) Uani 1 1 d D . . O31 O 0.5536(9) 0.2229(5) 0.0472(3) 0.195(4) Uiso 1 1 d D . . O32 O 0.5221(9) 0.2575(4) 0.0903(3) 0.195(4) Uiso 1 1 d D . . O33 O 0.6068(8) 0.2058(5) 0.0949(3) 0.195(4) Uiso 1 1 d D . . C3 C 0.3840(8) 0.1297(5) 0.1517(3) 0.081(4) Uani 1 1 d . . . H3A H 0.3812 0.1001 0.1501 0.098 Uiso 1 1 calc R . . H3B H 0.4296 0.1364 0.1656 0.098 Uiso 1 1 calc R . . O4 O 0.2561(6) 0.0833(3) 0.1537(2) 0.086(3) Uani 1 1 d D . . C41 C 0.2479(10) 0.1204(3) 0.1664(3) 0.074(4) Uani 1 1 d D . . C42 C 0.1783(9) 0.1335(4) 0.1784(3) 0.072(4) Uani 1 1 d . . . C43 C 0.1776(10) 0.1706(4) 0.1923(3) 0.076(4) Uani 1 1 d . . . H43A H 0.1320 0.1792 0.2017 0.091 Uiso 1 1 calc R . . C44 C 0.2412(7) 0.1963(3) 0.1932(2) 0.083(4) Uani 1 1 d D . . C45 C 0.3083(10) 0.1834(5) 0.1798(3) 0.085(5) Uani 1 1 d . . . H45A H 0.3516 0.2008 0.1795 0.102 Uiso 1 1 calc R . . C46 C 0.3124(9) 0.1446(5) 0.1667(3) 0.079(4) Uani 1 1 d . . . S4 S 0.2382(3) 0.24236(13) 0.21240(9) 0.1003(15) Uani 1 1 d D . . O41 O 0.1586(6) 0.2552(3) 0.2094(2) 0.133(3) Uiso 1 1 d D . . O42 O 0.2642(6) 0.2347(3) 0.2444(2) 0.133(3) Uiso 1 1 d D . . O43 O 0.2893(6) 0.2686(3) 0.1965(3) 0.133(3) Uiso 1 1 d D . . C4 C 0.1038(9) 0.1101(5) 0.1772(4) 0.088(5) Uiso 1 1 d . . . H4A H 0.0803 0.1118 0.1977 0.106 Uiso 1 1 calc R . . H4B H 0.1148 0.0815 0.1730 0.106 Uiso 1 1 calc R . . O5 O 0.2910(13) 0.6082(7) 0.1194(3) 0.067(3) Uiso 0.50 1 d PD B 1 C51 C 0.3418(18) 0.5780(10) 0.1136(3) 0.064(4) Uiso 0.50 1 d PGD B 1 C52 C 0.3541(19) 0.5677(10) 0.0841(3) 0.067(4) Uiso 0.50 1 d PGD B 1 C53 C 0.4063(18) 0.5395(8) 0.0782(4) 0.072(4) Uiso 0.50 1 d PG B 1 H53A H 0.4150 0.5322 0.0573 0.086 Uiso 0.50 1 calc PR B 1 C54 C 0.4463(10) 0.5216(4) 0.1019(5) 0.079(4) Uiso 0.50 1 d PGD B 1 C55 C 0.4339(19) 0.5319(9) 0.1315(5) 0.077(4) Uiso 0.50 1 d PG B 1 H55A H 0.4623 0.5192 0.1483 0.093 Uiso 0.50 1 calc PR B 1 C56 C 0.382(2) 0.5601(12) 0.1373(4) 0.069(4) Uiso 0.50 1 d PGD B 1 S5 S 0.4925(5) 0.4756(2) 0.09753(18) 0.0940(19) Uiso 0.50 1 d PD B 1 O51 O 0.5543(9) 0.4731(6) 0.1226(4) 0.119(3) Uiso 0.50 1 d PD B 1 O52 O 0.4329(10) 0.4442(5) 0.1006(4) 0.119(3) Uiso 0.50 1 d PD B 1 O53 O 0.5237(11) 0.4758(6) 0.0660(3) 0.119(3) Uiso 0.50 1 d PD B 1 O5' O 0.2849(13) 0.6063(7) 0.1136(4) 0.067(3) Uiso 0.50 1 d PD C 2 C51' C 0.3448(19) 0.5801(11) 0.1109(3) 0.064(4) Uiso 0.50 1 d PGD C 2 C52' C 0.3578(18) 0.5677(11) 0.0800(3) 0.067(4) Uiso 0.50 1 d PGD C 2 C53' C 0.4154(16) 0.5389(9) 0.0746(4) 0.072(4) Uiso 0.50 1 d PG C 2 H53B H 0.4240 0.5305 0.0539 0.086 Uiso 0.50 1 calc PR C 2 C54' C 0.4601(9) 0.5224(5) 0.1001(5) 0.079(4) Uiso 0.50 1 d PGD C 2 C55' C 0.4471(18) 0.5348(10) 0.1310(5) 0.077(4) Uiso 0.50 1 d PG C 2 H55B H 0.4771 0.5237 0.1481 0.093 Uiso 0.50 1 calc PR C 2 C56' C 0.390(2) 0.5637(12) 0.1364(4) 0.069(4) Uiso 0.50 1 d PGD C 2 S5' S 0.5398(5) 0.4925(2) 0.09272(18) 0.0940(19) Uiso 0.50 1 d PD C 2 O51' O 0.5770(11) 0.4818(6) 0.1235(3) 0.119(3) Uiso 0.50 1 d PD C 2 O52' O 0.5095(11) 0.4568(4) 0.0755(4) 0.119(3) Uiso 0.50 1 d PD C 2 O53' O 0.5908(9) 0.5170(5) 0.0737(4) 0.119(3) Uiso 0.50 1 d PD C 2 C5 C 0.3085(9) 0.5845(5) 0.0530(3) 0.088(5) Uani 0.50 1 d P B 1 H5A H 0.3025 0.6139 0.0545 0.105 Uiso 0.50 1 calc PR B 1 H5B H 0.3378 0.5784 0.0344 0.105 Uiso 0.50 1 calc PR B 1 C5' C 0.3085(9) 0.5845(5) 0.0530(3) 0.088(5) Uani 0.50 1 d P C 2 H5'A H 0.3018 0.6137 0.0560 0.105 Uiso 0.50 1 calc PR C 2 H5'B H 0.3351 0.5805 0.0334 0.105 Uiso 0.50 1 calc PR C 2 O6 O 0.1648(7) 0.6212(3) 0.0709(2) 0.110(4) Uani 1 1 d D . . C61 C 0.1630(11) 0.5828(3) 0.0600(3) 0.079(4) Uani 1 1 d D B . C62 C 0.0944(11) 0.5638(5) 0.0579(4) 0.100(5) Uani 1 1 d . . . C63 C 0.0908(10) 0.5236(6) 0.0442(4) 0.111(6) Uani 1 1 d . . . H63A H 0.0421 0.5111 0.0403 0.133 Uiso 1 1 calc R . . C64 C 0.1573(9) 0.5037(3) 0.0368(4) 0.118(7) Uani 1 1 d D . . C65 C 0.2260(10) 0.5260(5) 0.0385(4) 0.093(5) Uani 1 1 d . B . H65A H 0.2715 0.5139 0.0314 0.112 Uiso 1 1 calc R . . C66 C 0.2306(10) 0.5649(5) 0.0501(4) 0.082(4) Uani 1 1 d . . . S6 S 0.1540(4) 0.4551(2) 0.02175(19) 0.195(4) Uani 1 1 d D . . O61 O 0.2346(9) 0.4438(6) 0.0199(4) 0.238(6) Uiso 1 1 d D . . O62 O 0.1130(10) 0.4322(5) 0.0445(4) 0.238(6) Uiso 1 1 d D . . O63 O 0.1126(9) 0.4590(6) -0.0085(4) 0.238(6) Uiso 1 1 d D . . C6 C 0.0189(9) 0.5797(6) 0.0720(5) 0.104(6) Uani 1 1 d . . . H6A H 0.0229 0.6092 0.0740 0.125 Uiso 1 1 calc R . . H6B H -0.0252 0.5738 0.0570 0.125 Uiso 1 1 calc R . . O7 O 0.0953(6) 0.6058(3) 0.1258(3) 0.093(3) Uani 1 1 d D . . C71 C 0.0445(8) 0.5754(4) 0.1301(4) 0.079(4) Uani 1 1 d D . . C72 C 0.0327(10) 0.5584(5) 0.1584(5) 0.094(5) Uani 1 1 d . . . C73 C -0.0218(10) 0.5279(6) 0.1607(6) 0.123(7) Uani 1 1 d . . . H73A H -0.0322 0.5175 0.1806 0.147 Uiso 1 1 calc R . . C74 C -0.0605(9) 0.5130(4) 0.1346(6) 0.132(8) Uani 1 1 d D . . C75 C -0.0533(11) 0.5302(7) 0.1066(6) 0.119(7) Uani 1 1 d . . . H75A H -0.0847 0.5212 0.0891 0.143 Uiso 1 1 calc R . . C76 C 0.0023(12) 0.5629(6) 0.1024(5) 0.108(6) Uani 1 1 d . . . S7 S -0.1278(4) 0.4743(2) 0.1366(2) 0.200(4) Uani 1 1 d D . . O71 O -0.1512(13) 0.4751(7) 0.1671(5) 0.300(8) Uiso 1 1 d D . . O72 O -0.1864(12) 0.4841(7) 0.1146(5) 0.300(8) Uiso 1 1 d D . . O73 O -0.0880(14) 0.4397(6) 0.1294(5) 0.300(8) Uiso 1 1 d D . . C7 C 0.0762(10) 0.5718(5) 0.1867(4) 0.096(5) Uani 1 1 d . . . H7A H 0.0481 0.5642 0.2053 0.115 Uiso 1 1 calc R . . H7B H 0.0812 0.6013 0.1865 0.115 Uiso 1 1 calc R . . O8 O 0.2162(6) 0.6114(3) 0.1711(2) 0.086(3) Uani 1 1 d D . . C81 C 0.2232(9) 0.5725(3) 0.1803(3) 0.070(4) Uani 1 1 d D . . C82 C 0.2942(9) 0.5540(4) 0.1810(3) 0.072(4) Uani 1 1 d . . . C83 C 0.2992(10) 0.5150(4) 0.1923(3) 0.076(4) Uani 1 1 d . . . H83A H 0.3480 0.5020 0.1932 0.091 Uiso 1 1 calc R . . C84 C 0.2374(8) 0.4948(2) 0.2019(3) 0.090(5) Uani 1 1 d D . . C85 C 0.1654(12) 0.5135(5) 0.1990(4) 0.100(6) Uani 1 1 d . . . H85A H 0.1208 0.4990 0.2043 0.120 Uiso 1 1 calc R . . C86 C 0.1570(9) 0.5526(5) 0.1888(3) 0.078(4) Uani 1 1 d . . . S8 S 0.2430(3) 0.44678(13) 0.21797(12) 0.1186(18) Uani 1 1 d D . . O81 O 0.1668(7) 0.4320(4) 0.2187(3) 0.159(3) Uiso 1 1 d D . . O82 O 0.2877(7) 0.4232(4) 0.1985(3) 0.159(3) Uiso 1 1 d D . . O83 O 0.2777(7) 0.4501(4) 0.2483(3) 0.159(3) Uiso 1 1 d D . . C8 C 0.3658(8) 0.5742(4) 0.1699(3) 0.069(4) Uani 0.50 1 d P B 1 H8A H 0.3585 0.6036 0.1698 0.083 Uiso 0.50 1 calc PR B 1 H8B H 0.4106 0.5678 0.1843 0.083 Uiso 0.50 1 calc PR B 1 C8' C 0.3658(8) 0.5742(4) 0.1699(3) 0.069(4) Uani 0.50 1 d P C 2 H8'A H 0.4096 0.5675 0.1847 0.083 Uiso 0.50 1 calc PR C 2 H8'B H 0.3580 0.6035 0.1709 0.083 Uiso 0.50 1 calc PR C 2 C11A C 0.0236(9) 0.3512(3) 0.1762(4) 0.121(7) Uani 1 1 d D . . C12A C 0.0539(8) 0.3151(2) 0.1662(4) 0.098(5) Uani 1 1 d D D . H12A H 0.0331 0.2903 0.1727 0.118 Uiso 1 1 calc R . . C13A C 0.1153(7) 0.3162(3) 0.1465(3) 0.082(4) Uani 1 1 d D . . N14A N 0.1471(7) 0.3502(2) 0.1368(3) 0.078(3) Uani 1 1 d D D . C15A C 0.1170(8) 0.3848(3) 0.1463(4) 0.091(5) Uani 1 1 d D . . C16A C 0.0560(9) 0.3868(2) 0.1661(4) 0.109(6) Uani 1 1 d D D . H16A H 0.0369 0.4120 0.1727 0.130 Uiso 1 1 calc R . . C21A C 0.1503(7) 0.2793(2) 0.1351(3) 0.075(4) Uani 1 1 d D D . C22A C 0.1101(6) 0.2434(3) 0.1314(3) 0.085(5) Uani 1 1 d D . . H22A H 0.0577 0.2416 0.1367 0.102 Uiso 1 1 calc R D . C23A C 0.1482(8) 0.2102(2) 0.1199(3) 0.099(6) Uani 1 1 d D D . H23B H 0.1224 0.1853 0.1172 0.118 Uiso 1 1 calc R . . C24A C 0.2249(8) 0.2144(4) 0.1125(3) 0.110(7) Uani 1 1 d D . . H24A H 0.2510 0.1918 0.1047 0.132 Uiso 1 1 calc R D . N25A N 0.2636(8) 0.2490(4) 0.1158(3) 0.105(5) Uani 1 1 d D D . C26A C 0.2268(7) 0.2808(3) 0.1270(3) 0.092(5) Uani 1 1 d D . . H26A H 0.2541 0.3054 0.1294 0.111 Uiso 1 1 calc R D . C31A C 0.1587(7) 0.4207(3) 0.1349(4) 0.088(5) Uani 1 1 d D D . C32A C 0.1242(7) 0.4584(3) 0.1326(4) 0.099(5) Uani 1 1 d D . . H32A H 0.0737 0.4624 0.1395 0.119 Uiso 1 1 calc R D . C33A C 0.1645(8) 0.4901(3) 0.1199(4) 0.117(7) Uani 1 1 d D D . H33B H 0.1398 0.5152 0.1162 0.141 Uiso 1 1 calc R . . C34A C 0.2412(9) 0.4847(4) 0.1127(4) 0.109(6) Uani 1 1 d D . . H34A H 0.2707 0.5064 0.1054 0.131 Uiso 1 1 calc R D . N35A N 0.2724(9) 0.4481(4) 0.1163(3) 0.116(5) Uani 1 1 d D D . C36A C 0.2346(8) 0.4160(4) 0.1263(4) 0.119(7) Uani 1 1 d D . . H36A H 0.2589 0.3905 0.1275 0.142 Uiso 1 1 calc R D . C41A C -0.0376(8) 0.3495(6) 0.1993(4) 0.126(7) Uiso 0.50 1 d PD D 1 C42A C -0.0899(12) 0.3178(5) 0.1994(5) 0.122(9) Uiso 0.50 1 d PD D 1 H42A H -0.0860 0.2965 0.1849 0.147 Uiso 0.50 1 calc PR D 1 C43A C -0.1479(12) 0.3174(7) 0.2207(6) 0.178(15) Uiso 0.50 1 d PD D 1 H43B H -0.1846 0.2963 0.2215 0.214 Uiso 0.50 1 calc PR D 1 N44A N -0.1479(13) 0.3490(6) 0.2399(5) 0.181(8) Uiso 0.50 1 d PD D 1 C45A C -0.1006(13) 0.3808(7) 0.2420(5) 0.147(12) Uiso 0.50 1 d PD D 1 H45B H -0.1060 0.4015 0.2568 0.177 Uiso 0.50 1 calc PR D 1 C46A C -0.0429(12) 0.3809(5) 0.2205(5) 0.141(11) Uiso 0.50 1 d PD D 1 H46A H -0.0071 0.4024 0.2204 0.169 Uiso 0.50 1 calc PR D 1 C41' C -0.0376(8) 0.3495(6) 0.1993(4) 0.126(7) Uiso 0.50 1 d PD D 2 C42' C -0.0383(11) 0.3197(6) 0.2221(5) 0.122(9) Uiso 0.50 1 d PD D 2 H42B H 0.0007 0.2997 0.2231 0.147 Uiso 0.50 1 calc PR D 2 C43' C -0.0962(13) 0.3193(7) 0.2435(5) 0.178(15) Uiso 0.50 1 d PD D 2 H43C H -0.0988 0.2995 0.2593 0.214 Uiso 0.50 1 calc PR D 2 N44' N -0.1479(13) 0.3490(6) 0.2399(5) 0.181(8) Uiso 0.50 1 d PD D 2 C45' C -0.1530(12) 0.3787(7) 0.2189(6) 0.147(12) Uiso 0.50 1 d PD D 2 H45C H -0.1931 0.3981 0.2185 0.177 Uiso 0.50 1 calc PR D 2 C46' C -0.0948(13) 0.3788(6) 0.1977(5) 0.141(11) Uiso 0.50 1 d PD D 2 H46B H -0.0941 0.3990 0.1821 0.169 Uiso 0.50 1 calc PR D 2 C11B C -0.2658(9) 0.1584(8) 0.0001(7) 0.217(14) Uiso 1 1 d D . . C12B C -0.2599(9) 0.1927(7) 0.0185(6) 0.200(12) Uiso 1 1 d D . . H12B H -0.3034 0.2030 0.0284 0.240 Uiso 1 1 calc R . . C13B C -0.1882(11) 0.2113(5) 0.0220(5) 0.140(8) Uiso 1 1 d D . . N14B N -0.1231(10) 0.2001(6) 0.0092(5) 0.168(8) Uiso 1 1 d D . . C15B C -0.1305(9) 0.1651(7) -0.0057(6) 0.183(11) Uiso 1 1 d D . . C16B C -0.1992(12) 0.1451(5) -0.0136(5) 0.166(10) Uiso 1 1 d D . . H16B H -0.2007 0.1232 -0.0277 0.200 Uiso 1 1 calc R . . C21B C -0.2002(11) 0.2448(5) 0.0435(5) 0.155(9) Uiso 1 1 d D . . C22B C -0.2648(8) 0.2581(6) 0.0584(5) 0.153(8) Uiso 1 1 d D . . H22B H -0.3124 0.2441 0.0560 0.184 Uiso 1 1 calc R . . C23B C -0.2584(9) 0.2924(6) 0.0769(5) 0.174(10) Uiso 1 1 d D . . H23C H -0.3030 0.3046 0.0847 0.209 Uiso 1 1 calc R . . C24B C -0.1851(12) 0.3084(6) 0.0839(5) 0.186(11) Uiso 1 1 d D . . H24B H -0.1787 0.3286 0.0994 0.223 Uiso 1 1 calc R . . N25B N -0.1238(8) 0.2957(6) 0.0689(5) 0.170(8) Uiso 1 1 d D . . C26B C -0.1302(9) 0.2647(6) 0.0492(5) 0.145(8) Uiso 1 1 d D . . H26B H -0.0861 0.2560 0.0388 0.174 Uiso 1 1 calc R . . C31B C -0.0553(9) 0.1537(8) -0.0181(6) 0.178(10) Uiso 1 1 d D . . C32B C -0.0336(14) 0.1135(7) -0.0151(8) 0.263(18) Uiso 1 1 d D . . H32B H -0.0678 0.0944 -0.0070 0.315 Uiso 1 1 calc R . . C33B C 0.0392(17) 0.1022(5) -0.0242(8) 0.245(16) Uiso 1 1 d D . . H33C H 0.0539 0.0748 -0.0240 0.294 Uiso 1 1 calc R . . C34B C 0.0900(11) 0.1317(8) -0.0334(7) 0.198(12) Uiso 1 1 d D . . H34B H 0.1395 0.1240 -0.0398 0.238 Uiso 1 1 calc R . . N35B N 0.0707(12) 0.1706(7) -0.0335(6) 0.209(10) Uiso 1 1 d D . . C36B C 0.0017(15) 0.1819(5) -0.0238(7) 0.216(13) Uiso 1 1 d D . . H36B H -0.0086 0.2096 -0.0209 0.260 Uiso 1 1 calc R . . C41B C -0.3416(10) 0.1394(8) -0.0090(7) 0.196(12) Uiso 1 1 d D . . C42B C -0.4147(15) 0.1529(6) -0.0019(6) 0.192(12) Uiso 1 1 d D . . H42C H -0.4207 0.1775 0.0088 0.231 Uiso 1 1 calc R . . C43B C -0.4788(9) 0.1296(8) -0.0109(8) 0.233(15) Uiso 1 1 d D . . H43D H -0.5291 0.1404 -0.0094 0.279 Uiso 1 1 calc R . . N44B N -0.4708(12) 0.0921(8) -0.0215(7) 0.247(13) Uiso 1 1 d D . . C45B C -0.4001(17) 0.0775(5) -0.0261(7) 0.206(13) Uiso 1 1 d D . . H45D H -0.3949 0.0505 -0.0325 0.247 Uiso 1 1 calc R . . C46B C -0.3343(11) 0.1012(8) -0.0216(7) 0.215(13) Uiso 1 1 d D . . H46C H -0.2854 0.0914 -0.0269 0.258 Uiso 1 1 calc R . . C11C C 0.5000 0.2103(5) 0.2500 0.175(14) Uiso 1 2 d SD . . C12C C 0.4310(2) 0.1885(4) 0.2484(6) 0.154(9) Uiso 1 1 d D . . H12C H 0.3823 0.2016 0.2469 0.185 Uiso 1 1 calc R . . C13C C 0.4365(8) 0.1467(4) 0.2492(5) 0.130(7) Uiso 1 1 d D . . N14C N 0.5000 0.1239(7) 0.2500 0.123(7) Uiso 1 2 d SD . . C21C C 0.3669(11) 0.1213(6) 0.2455(5) 0.122(6) Uiso 1 1 d D . . C22C C 0.3021(14) 0.1364(7) 0.2542(5) 0.138(7) Uiso 1 1 d . . . H22C H 0.3001 0.1629 0.2621 0.166 Uiso 1 1 calc R . . C23C C 0.2395(13) 0.1139(7) 0.2518(5) 0.131(7) Uiso 1 1 d . . . H23D H 0.1926 0.1253 0.2581 0.158 Uiso 1 1 calc R . . C24C C 0.2372(10) 0.0764(6) 0.2411(4) 0.106(5) Uiso 1 1 d D . . H24C H 0.1907 0.0613 0.2405 0.127 Uiso 1 1 calc R . . N25C N 0.3028(10) 0.0606(6) 0.2314(5) 0.157(7) Uiso 1 1 d D . . C26C C 0.3683(11) 0.0819(6) 0.2338(5) 0.118(6) Uiso 1 1 d D . . H26C H 0.4153 0.0705 0.2276 0.142 Uiso 1 1 calc R . . C41C C 0.5000 0.2550(5) 0.2500 0.43(2) Uiso 1 2 d SD . . C42C C 0.4311(4) 0.2763(6) 0.250(2) 0.43(2) Uiso 0.50 1 d PD E 1 H42D H 0.3827 0.2630 0.2476 0.522 Uiso 0.50 1 calc PR E 1 C43C C 0.4348(15) 0.3178(6) 0.254(2) 0.43(2) Uiso 0.50 1 d PD E 1 H43E H 0.3900 0.3318 0.2597 0.522 Uiso 0.50 1 calc PR E 1 C42" C 0.440(3) 0.2763(6) 0.262(2) 0.43(2) Uiso 0.50 1 d PD E 2 H42E H 0.3941 0.2631 0.2681 0.522 Uiso 0.50 1 calc PR E 2 C43" C 0.448(4) 0.3178(6) 0.2655(18) 0.43(2) Uiso 0.50 1 d PD E 2 H43F H 0.4154 0.3317 0.2790 0.522 Uiso 0.50 1 calc PR E 2 N44C N 0.5000 0.3382(6) 0.2500 0.43(2) Uiso 1 2 d SD . . O1W O 0.1785(7) 0.0149(4) 0.1588(3) 0.124(4) Uiso 1 1 d . . . O2W O 0.2349(12) 0.3611(7) 0.0612(5) 0.158(7) Uiso 0.75 1 d P . . O3W O 0.4019(12) 0.2772(6) 0.1158(5) 0.154(7) Uiso 0.75 1 d P . . O4W O 0.3415(13) 0.2764(7) 0.0465(5) 0.150(8) Uiso 0.67 1 d P . . O5W O 0.5000 0.0106(12) 0.2500 0.129(12) Uiso 0.50 2 d SP . . O6W O 0.659(2) 0.2054(13) 0.1543(10) 0.132(13) Uiso 0.33 1 d P . . O7W O -0.2571(10) 0.3455(5) 0.2824(4) 0.123(5) Uiso 0.75 1 d P . . O8W O -0.0042(13) 0.3285(7) 0.0857(5) 0.148(8) Uiso 0.67 1 d P . . O9W O 0.0000 0.1221(16) 0.2500 0.184(19) Uiso 0.50 2 d SP . . O10W O -0.5006(15) 0.0910(8) -0.0852(6) 0.127(8) Uiso 0.50 1 d P . . O11W O 0.3727(19) 0.3525(10) 0.1119(8) 0.163(12) Uiso 0.50 1 d P . . O12W O 0.127(2) 0.0045(11) 0.2192(9) 0.114(11) Uiso 0.33 1 d P . . O13W O -0.2515(17) 0.5193(9) 0.0773(8) 0.148(10) Uiso 0.50 1 d P F 1 O14W O 0.364(2) 0.4748(13) -0.0090(9) 0.198(15) Uiso 0.50 1 d P G 1 O15W O -0.2537(19) 0.5318(10) 0.0477(9) 0.164(12) Uiso 0.50 1 d P H 2 O16W O 0.364(3) 0.5265(18) -0.0220(14) 0.28(2) Uiso 0.50 1 d P I 2 O17W O 0.411(2) 0.4165(11) 0.1134(9) 0.177(13) Uiso 0.50 1 d P J 2 O18W O -0.2495(18) 0.1789(10) 0.0888(7) 0.153(11) Uiso 0.50 1 d P . . O19W O 0.428(2) -0.0344(11) 0.2273(9) 0.179(13) Uiso 0.50 1 d P . . O20W O 0.1328(18) 0.1611(10) 0.2739(8) 0.208(12) Uiso 0.67 1 d P . . O21W O 0.725(2) 0.2374(13) 0.1965(10) 0.141(14) Uiso 0.33 1 d P . . O22W O 0.1346(19) 0.5018(10) -0.0392(8) 0.167(12) Uiso 0.50 1 d P . . O23W O 0.0000 0.0486(18) 0.2500 0.20(2) Uiso 0.50 2 d SP . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.092(7) 0.066(6) 0.080(7) 0.007(5) 0.018(5) -0.005(5) C11 0.091(11) 0.069(9) 0.054(8) 0.023(7) 0.006(8) -0.022(8) C12 0.085(11) 0.065(9) 0.091(12) 0.011(8) 0.030(9) -0.028(8) C13 0.080(10) 0.084(11) 0.073(10) 0.025(8) 0.013(8) -0.021(9) C14 0.090(11) 0.070(9) 0.086(11) 0.020(8) 0.026(9) 0.000(8) C15 0.092(11) 0.061(9) 0.073(9) 0.020(7) 0.027(8) -0.017(8) C16 0.076(9) 0.060(8) 0.070(9) 0.020(7) 0.015(7) -0.008(7) S1 0.129(5) 0.136(5) 0.126(4) 0.046(4) 0.048(4) 0.035(4) O11 0.182(9) 0.172(9) 0.198(10) 0.051(8) 0.090(8) 0.063(7) O12 0.182(9) 0.172(9) 0.198(10) 0.051(8) 0.090(8) 0.063(7) O13 0.182(9) 0.172(9) 0.198(10) 0.051(8) 0.090(8) 0.063(7) C1 0.086(10) 0.084(10) 0.067(9) 0.016(7) 0.010(8) -0.041(8) O2 0.143(10) 0.047(5) 0.085(7) -0.003(5) 0.016(6) -0.012(6) C21 0.101(12) 0.069(10) 0.052(8) -0.008(7) 0.008(8) -0.003(9) C22 0.074(9) 0.059(8) 0.048(7) 0.001(6) 0.013(6) -0.014(7) C23 0.074(9) 0.074(10) 0.047(7) 0.005(6) 0.011(6) -0.013(7) C24 0.088(10) 0.061(8) 0.054(8) 0.013(6) 0.010(7) -0.007(8) C25 0.068(9) 0.073(9) 0.057(8) 0.014(7) 0.018(7) -0.015(7) C26 0.081(10) 0.078(10) 0.036(7) 0.005(6) -0.001(6) -0.023(8) S2 0.089(3) 0.076(2) 0.075(2) 0.023(2) 0.019(2) -0.005(2) C2 0.088(11) 0.086(10) 0.068(9) -0.002(8) 0.034(8) 0.008(8) O3 0.104(8) 0.081(7) 0.069(6) -0.012(5) 0.021(5) 0.003(6) C31 0.084(10) 0.056(8) 0.088(11) -0.011(8) 0.031(9) 0.007(8) C32 0.072(10) 0.072(9) 0.067(9) -0.005(7) 0.006(8) 0.012(8) C33 0.075(10) 0.102(12) 0.082(11) -0.007(9) 0.000(8) 0.006(9) C34 0.070(10) 0.114(13) 0.093(12) 0.022(10) 0.001(9) -0.001(9) C35 0.091(12) 0.075(10) 0.100(12) 0.021(9) 0.037(10) 0.023(9) C36 0.078(10) 0.080(10) 0.060(9) -0.002(7) 0.019(8) 0.014(8) S3 0.106(4) 0.203(7) 0.159(6) 0.067(5) -0.009(4) -0.025(4) C3 0.072(10) 0.104(12) 0.068(9) -0.006(8) 0.003(8) 0.017(9) O4 0.128(9) 0.066(6) 0.066(6) 0.008(5) 0.014(6) 0.013(6) C41 0.106(12) 0.066(9) 0.050(8) 0.002(7) 0.006(8) 0.016(9) C42 0.101(12) 0.069(9) 0.046(7) 0.008(7) -0.001(7) -0.005(8) C43 0.105(12) 0.076(10) 0.048(8) 0.010(7) 0.018(8) 0.009(9) C44 0.113(13) 0.096(12) 0.040(7) 0.003(7) 0.002(8) 0.009(10) C45 0.108(12) 0.089(11) 0.059(9) -0.024(8) 0.015(8) -0.025(9) C46 0.091(11) 0.089(11) 0.057(9) 0.011(8) 0.011(8) 0.004(9) S4 0.156(4) 0.084(3) 0.063(2) -0.012(2) 0.026(3) -0.014(3) C5 0.102(12) 0.106(12) 0.054(8) 0.009(8) 0.003(8) -0.030(10) C5' 0.102(12) 0.106(12) 0.054(8) 0.009(8) 0.003(8) -0.030(10) O6 0.176(12) 0.059(6) 0.089(8) -0.005(5) -0.050(8) 0.003(7) C61 0.102(13) 0.060(9) 0.070(9) -0.007(7) -0.030(9) -0.019(9) C62 0.120(15) 0.093(12) 0.086(11) -0.032(10) -0.011(10) 0.026(11) C63 0.089(12) 0.113(14) 0.128(15) -0.058(12) -0.018(11) -0.010(11) C64 0.099(14) 0.113(14) 0.142(17) -0.084(13) 0.009(12) -0.002(12) C65 0.085(11) 0.111(13) 0.083(11) -0.038(10) 0.006(9) -0.008(10) C66 0.092(12) 0.082(11) 0.072(10) -0.008(8) -0.012(9) -0.015(9) S6 0.154(6) 0.154(6) 0.281(10) -0.140(7) 0.044(6) -0.018(5) C6 0.073(11) 0.113(14) 0.121(15) -0.050(12) -0.048(11) 0.027(10) O7 0.090(7) 0.083(7) 0.105(8) -0.026(6) 0.004(6) 0.003(6) C71 0.071(10) 0.075(10) 0.091(12) -0.025(9) -0.005(9) 0.015(9) C72 0.078(11) 0.090(12) 0.116(15) -0.009(11) 0.043(11) 0.011(10) C73 0.072(12) 0.100(14) 0.20(2) -0.028(15) 0.039(14) -0.003(11) C74 0.081(14) 0.115(18) 0.20(3) -0.021(19) 0.030(17) -0.009(12) C75 0.068(12) 0.103(16) 0.18(2) -0.044(15) -0.013(14) 0.016(11) C76 0.104(15) 0.101(14) 0.122(17) -0.023(13) 0.021(13) 0.027(12) S7 0.120(5) 0.164(7) 0.318(12) -0.026(7) 0.040(6) -0.052(5) C7 0.104(13) 0.091(12) 0.095(13) -0.003(10) 0.039(11) -0.002(10) O8 0.123(8) 0.061(6) 0.075(6) -0.005(5) 0.029(6) 0.001(6) C81 0.105(12) 0.054(8) 0.052(8) -0.002(6) 0.021(8) -0.003(8) C82 0.101(12) 0.055(8) 0.059(8) -0.010(7) 0.009(8) -0.012(8) C83 0.108(12) 0.062(9) 0.059(8) -0.002(7) 0.010(8) -0.007(8) C84 0.124(15) 0.059(9) 0.088(11) -0.011(8) 0.017(11) -0.005(10) C85 0.139(16) 0.072(11) 0.094(12) -0.022(9) 0.054(11) -0.033(11) C86 0.098(12) 0.075(10) 0.063(9) -0.006(7) 0.022(8) -0.017(9) S8 0.177(5) 0.065(3) 0.119(4) 0.001(3) 0.051(4) -0.011(3) C8 0.096(10) 0.052(8) 0.057(8) 0.009(6) -0.008(7) -0.016(7) C8' 0.096(10) 0.052(8) 0.057(8) 0.009(6) -0.008(7) -0.016(7) C11A 0.157(18) 0.088(13) 0.127(16) 0.021(11) 0.075(14) 0.022(12) C12A 0.130(14) 0.069(10) 0.101(12) 0.012(9) 0.056(11) 0.021(10) C13A 0.110(12) 0.058(9) 0.080(10) -0.003(7) 0.017(9) -0.005(8) N14A 0.102(9) 0.056(7) 0.078(8) -0.005(6) 0.019(7) 0.000(7) C15A 0.129(14) 0.048(8) 0.099(12) -0.004(8) 0.041(10) 0.008(9) C16A 0.125(15) 0.064(10) 0.143(16) -0.001(10) 0.065(13) 0.012(10) C21A 0.108(12) 0.067(10) 0.050(8) -0.001(7) 0.015(8) 0.012(9) C22A 0.136(14) 0.050(9) 0.069(9) 0.011(7) 0.019(9) -0.006(9) C23A 0.19(2) 0.048(9) 0.058(9) 0.006(7) 0.005(11) 0.000(11) C24A 0.20(2) 0.070(12) 0.058(10) -0.004(8) 0.011(12) 0.059(14) N25A 0.142(13) 0.068(9) 0.106(11) 0.008(8) 0.020(9) 0.026(9) C26A 0.158(17) 0.037(8) 0.081(10) 0.000(7) 0.002(11) 0.015(9) C31A 0.103(13) 0.059(10) 0.105(12) -0.013(8) 0.023(10) 0.005(9) C32A 0.135(15) 0.060(10) 0.103(13) -0.011(9) 0.013(11) 0.005(10) C33A 0.16(2) 0.054(10) 0.135(17) -0.027(10) 0.018(15) -0.010(12) C34A 0.17(2) 0.055(10) 0.111(14) -0.025(9) 0.034(13) -0.007(11) N35A 0.140(13) 0.090(11) 0.122(12) -0.023(9) 0.033(10) -0.022(10) C36A 0.17(2) 0.048(9) 0.140(17) -0.025(10) 0.049(15) -0.013(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C11 1.362(6) . ? C11 C16 1.394(18) . ? C11 C12 1.44(2) . ? C12 C13 1.37(2) . ? C12 C1 1.45(2) . ? C13 C14 1.366(18) . ? C14 C15 1.384(18) . ? C14 S1 1.745(6) . ? C15 C16 1.388(19) . ? C16 C4 1.51(2) . ? S1 O13 1.418(11) . ? S1 O11 1.418(11) . ? S1 O12 1.420(11) . ? C1 C26 1.569(17) . ? O2 C21 1.364(6) . ? C21 C22 1.379(18) . ? C21 C26 1.415(19) . ? C22 C23 1.369(18) . ? C22 C2 1.528(18) . ? C23 C24 1.416(16) . ? C24 C25 1.389(15) . ? C24 S2 1.748(6) . ? C25 C26 1.375(18) . ? S2 O21 1.424(9) . ? S2 O21' 1.427(9) . ? S2 O22' 1.430(9) . ? S2 O23' 1.430(9) . ? S2 O22 1.431(9) . ? S2 O23 1.432(9) . ? C2 C36 1.50(2) . ? O3 C31 1.364(6) . ? C31 C32 1.384(19) . ? C31 C36 1.420(19) . ? C32 C33 1.36(2) . ? C32 C3 1.536(19) . ? C33 C34 1.389(19) . ? C34 C35 1.40(2) . ? C34 S3 1.746(7) . ? C35 C36 1.37(2) . ? S3 O32 1.371(12) . ? S3 O33 1.372(12) . ? S3 O31 1.374(12) . ? C3 C46 1.515(19) . ? O4 C41 1.364(6) . ? C41 C46 1.38(2) . ? C41 C42 1.41(2) . ? C42 C43 1.378(19) . ? C42 C4 1.51(2) . ? C43 C44 1.396(18) . ? C44 C45 1.393(18) . ? C44 S4 1.746(6) . ? C45 C46 1.42(2) . ? S4 O42 1.443(9) . ? S4 O43 1.443(9) . ? S4 O41 1.446(9) . ? O5 C51 1.371(8) . ? C51 C52 1.340(6) . ? C51 C56 1.340(6) . ? C52 C53 1.340(6) . ? C52 C5 1.61(2) . ? C53 C54 1.339(6) . ? C54 C55 1.340(6) . ? C54 S5 1.748(7) . ? C55 C56 1.340(6) . ? C56 C8 1.51(2) . ? S5 O51 1.480(10) . ? S5 O52 1.483(10) . ? S5 O53 1.483(10) . ? O5' C51' 1.367(8) . ? C51' C52' 1.416(6) . ? C51' C56' 1.417(6) . ? C52' C53' 1.417(6) . ? C53' C54' 1.417(6) . ? C54' C55' 1.417(6) . ? C54' S5' 1.749(7) . ? C55' C56' 1.417(6) . ? S5' O53' 1.480(10) . ? S5' O51' 1.481(10) . ? S5' O52' 1.483(10) . ? C5 C66 1.50(2) . ? O6 C61 1.363(6) . ? C61 C62 1.35(2) . ? C61 C66 1.40(2) . ? C62 C63 1.46(2) . ? C62 C6 1.56(2) . ? C63 C64 1.38(2) . ? C64 C65 1.40(2) . ? C64 S6 1.747(6) . ? C65 C66 1.39(2) . ? S6 O63 1.452(14) . ? S6 O62 1.452(14) . ? S6 O61 1.454(14) . ? C6 C76 1.46(3) . ? O7 C71 1.364(6) . ? C71 C72 1.36(2) . ? C71 C76 1.42(2) . ? C72 C73 1.40(2) . ? C72 C7 1.47(2) . ? C73 C74 1.37(3) . ? C74 C75 1.35(3) . ? C74 S7 1.746(7) . ? C75 C76 1.48(3) . ? S7 O73 1.387(17) . ? S7 O72 1.390(17) . ? S7 O71 1.390(17) . ? C7 C86 1.54(2) . ? O8 C81 1.363(6) . ? C81 C82 1.376(19) . ? C81 C86 1.390(19) . ? C82 C83 1.391(19) . ? C82 C8 1.513(19) . ? C83 C84 1.350(18) . ? C84 C85 1.40(2) . ? C84 S8 1.746(6) . ? C85 C86 1.38(2) . ? S8 O83 1.409(10) . ? S8 O82 1.410(10) . ? S8 O81 1.414(10) . ? C11A C12A 1.392(5) . ? C11A C16A 1.393(5) . ? C11A C41A 1.490(9) . ? C12A C13A 1.395(4) . ? C13A N14A 1.340(5) . ? C13A C21A 1.470(8) . ? N14A C15A 1.341(5) . ? C15A C16A 1.395(4) . ? C15A C31A 1.497(8) . ? C21A C26A 1.391(4) . ? C21A C22A 1.391(5) . ? C22A C23A 1.394(5) . ? C23A C24A 1.392(4) . ? C24A N25A 1.339(5) . ? N25A C26A 1.340(5) . ? C31A C32A 1.394(5) . ? C31A C36A 1.395(4) . ? C32A C33A 1.395(5) . ? C33A C34A 1.394(4) . ? C34A N35A 1.341(5) . ? N35A C36A 1.340(5) . ? C41A C42A 1.393(4) . ? C41A C46A 1.397(4) . ? C42A C43A 1.396(4) . ? C43A N44A 1.339(5) . ? N44A C45A 1.341(5) . ? C45A C46A 1.395(4) . ? C42' C43' 1.395(4) . ? C45' C46' 1.395(4) . ? C11B C12B 1.394(5) . ? C11B C16B 1.394(5) . ? C11B C41B 1.492(9) . ? C12B C13B 1.391(5) . ? C13B N14B 1.335(5) . ? C13B C21B 1.469(9) . ? N14B C15B 1.337(5) . ? C15B C16B 1.392(5) . ? C15B C31B 1.485(9) . ? C21B C22B 1.394(3) . ? C21B C26B 1.394(3) . ? C22B C23B 1.394(3) . ? C23B C24B 1.397(3) . ? C24B N25B 1.341(3) . ? N25B C26B 1.339(3) . ? C31B C36B 1.396(5) . ? C31B C32B 1.397(5) . ? C32B C33B 1.394(4) . ? C33B C34B 1.394(4) . ? C34B N35B 1.342(4) . ? N35B C36B 1.342(5) . ? C41B C46B 1.394(4) . ? C41B C42B 1.395(4) . ? C42B C43B 1.395(4) . ? C43B N44B 1.342(4) . ? N44B C45B 1.343(4) . ? C45B C46B 1.393(4) . ? C11C C12C 1.400(5) . ? C11C C12C 1.400(5) 2_655 ? C11C C41C 1.494(10) . ? C12C C13C 1.398(5) . ? C13C N14C 1.339(5) . ? C13C C21C 1.479(9) . ? N14C C13C 1.339(5) 2_655 ? C21C C22C 1.30(3) . ? C21C C26C 1.41(2) . ? C22C C23C 1.32(3) . ? C23C C24C 1.33(2) . ? C24C N25C 1.341(5) . ? N25C C26C 1.339(5) . ? C41C C42" 1.392(6) 2_655 ? C41C C42" 1.392(6) . ? C41C C42C 1.393(5) 2_655 ? C41C C42C 1.393(5) . ? C42C C43C 1.394(5) . ? C43C N44C 1.340(5) . ? C42" C43" 1.397(10) . ? C43" N44C 1.340(5) . ? N44C C43C 1.340(5) 2_655 ? N44C C43" 1.340(5) 2_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C11 C16 118.5(12) . . ? O1 C11 C12 121.5(12) . . ? C16 C11 C12 119.9(12) . . ? C13 C12 C11 115.7(14) . . ? C13 C12 C1 123.1(16) . . ? C11 C12 C1 120.7(15) . . ? C14 C13 C12 125.0(14) . . ? C13 C14 C15 119.0(11) . . ? C13 C14 S1 123.8(10) . . ? C15 C14 S1 117.2(9) . . ? C14 C15 C16 119.5(13) . . ? C11 C16 C15 120.8(13) . . ? C11 C16 C4 119.2(13) . . ? C15 C16 C4 119.7(14) . . ? O13 S1 O11 111.6(5) . . ? O13 S1 O12 111.7(5) . . ? O11 S1 O12 111.6(5) . . ? O13 S1 C14 107.3(5) . . ? O11 S1 C14 107.3(5) . . ? O12 S1 C14 107.0(5) . . ? C12 C1 C26 110.9(11) . . ? O2 C21 C22 124.3(14) . . ? O2 C21 C26 115.4(13) . . ? C22 C21 C26 120.1(10) . . ? C23 C22 C21 118.9(12) . . ? C23 C22 C2 119.0(12) . . ? C21 C22 C2 122.0(12) . . ? C22 C23 C24 122.9(11) . . ? C25 C24 C23 116.7(9) . . ? C25 C24 S2 121.0(9) . . ? C23 C24 S2 122.3(8) . . ? C24 C25 C26 121.8(12) . . ? C25 C26 C21 119.5(11) . . ? C25 C26 C1 119.4(13) . . ? C21 C26 C1 120.5(13) . . ? O21 S2 O21' 146.7(8) . . ? O21 S2 O22' 59.9(12) . . ? O21' S2 O22' 112.4(4) . . ? O21 S2 O23' 54.5(12) . . ? O21' S2 O23' 112.5(4) . . ? O22' S2 O23' 112.2(4) . . ? O21 S2 O22 112.7(4) . . ? O21' S2 O22 59.6(12) . . ? O22' S2 O22 55.2(12) . . ? O23' S2 O22 147.5(8) . . ? O21 S2 O23 112.6(4) . . ? O21' S2 O23 54.4(12) . . ? O22' S2 O23 147.4(8) . . ? O23' S2 O23 60.5(12) . . ? O22 S2 O23 112.0(4) . . ? O21 S2 C24 106.6(4) . . ? O21' S2 C24 106.5(5) . . ? O22' S2 C24 106.3(5) . . ? O23' S2 C24 106.3(5) . . ? O22 S2 C24 106.2(4) . . ? O23 S2 C24 106.1(4) . . ? C36 C2 C22 112.9(11) . . ? O3 C31 C32 124.6(14) . . ? O3 C31 C36 114.1(13) . . ? C32 C31 C36 121.2(12) . . ? C33 C32 C31 118.1(14) . . ? C33 C32 C3 122.6(14) . . ? C31 C32 C3 119.3(14) . . ? C32 C33 C34 122.7(14) . . ? C33 C34 C35 117.7(11) . . ? C33 C34 S3 120.0(11) . . ? C35 C34 S3 122.0(10) . . ? C36 C35 C34 121.3(14) . . ? C35 C36 C31 118.3(14) . . ? C35 C36 C2 121.1(14) . . ? C31 C36 C2 120.6(13) . . ? O32 S3 O33 111.6(6) . . ? O32 S3 O31 111.3(6) . . ? O33 S3 O31 111.4(6) . . ? O32 S3 C34 107.3(6) . . ? O33 S3 C34 107.5(6) . . ? O31 S3 C34 107.5(6) . . ? C46 C3 C32 115.2(12) . . ? O4 C41 C46 115.8(14) . . ? O4 C41 C42 122.5(14) . . ? C46 C41 C42 121.7(11) . . ? C43 C42 C41 117.7(13) . . ? C43 C42 C4 117.0(15) . . ? C41 C42 C4 125.3(13) . . ? C44 C43 C42 122.7(13) . . ? C43 C44 C45 118.4(10) . . ? C43 C44 S4 120.7(9) . . ? C45 C44 S4 120.8(9) . . ? C44 C45 C46 120.4(13) . . ? C41 C46 C45 118.9(14) . . ? C41 C46 C3 119.1(14) . . ? C45 C46 C3 121.9(15) . . ? O42 S4 O43 112.9(4) . . ? O42 S4 O41 112.6(4) . . ? O43 S4 O41 112.7(4) . . ? O42 S4 C44 106.0(4) . . ? O43 S4 C44 106.0(4) . . ? O41 S4 C44 105.8(4) . . ? C42 C4 C16 111.2(12) . . ? C52 C51 C56 120.0 . . ? C52 C51 O5 119.7(4) . . ? C56 C51 O5 120.2(3) . . ? C51 C52 C53 120.0 . . ? C51 C52 C5 126.5(9) . . ? C53 C52 C5 113.5(9) . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 S5 122.2(12) . . ? C55 C54 S5 115.1(11) . . ? C56 C55 C54 120.0 . . ? C55 C56 C51 120.0 . . ? C55 C56 C8 123.4(8) . . ? C51 C56 C8 116.6(7) . . ? O51 S5 O52 112.2(5) . . ? O51 S5 O53 112.1(5) . . ? O52 S5 O53 111.9(5) . . ? O51 S5 C54 106.8(5) . . ? O52 S5 C54 106.7(5) . . ? O53 S5 C54 106.6(5) . . ? O5' C51' C52' 115.1(6) . . ? O5' C51' C56' 124.8(5) . . ? C52' C51' C56' 120.0 . . ? C51' C52' C53' 120.0 . . ? C54' C53' C52' 120.0 . . ? C55' C54' C53' 120.0 . . ? C55' C54' S5' 120.2(11) . . ? C53' C54' S5' 119.1(10) . . ? C54' C55' C56' 120.0 . . ? C55' C56' C51' 120.0 . . ? O53' S5' O51' 112.2(5) . . ? O53' S5' O52' 112.2(5) . . ? O51' S5' O52' 112.1(5) . . ? O53' S5' C54' 106.6(5) . . ? O51' S5' C54' 106.6(5) . . ? O52' S5' C54' 106.6(5) . . ? C66 C5 C52 108.4(19) . . ? C62 C61 O6 118.1(16) . . ? C62 C61 C66 121.8(11) . . ? O6 C61 C66 120.0(15) . . ? C61 C62 C63 118.6(15) . . ? C61 C62 C6 124.5(15) . . ? C63 C62 C6 116.6(17) . . ? C64 C63 C62 120.9(15) . . ? C63 C64 C65 116.8(12) . . ? C63 C64 S6 121.3(11) . . ? C65 C64 S6 121.5(11) . . ? C66 C65 C64 123.0(15) . . ? C65 C66 C61 118.2(14) . . ? C65 C66 C5 118.1(16) . . ? C61 C66 C5 123.6(14) . . ? O63 S6 O62 114.1(6) . . ? O63 S6 O61 114.0(6) . . ? O62 S6 O61 114.0(6) . . ? O63 S6 C64 104.4(7) . . ? O62 S6 C64 104.5(7) . . ? O61 S6 C64 104.3(7) . . ? C76 C6 C62 115.0(15) . . ? O7 C71 C72 123.9(15) . . ? O7 C71 C76 114.4(16) . . ? C72 C71 C76 121.6(15) . . ? C71 C72 C73 120(2) . . ? C71 C72 C7 121.0(16) . . ? C73 C72 C7 119.0(19) . . ? C74 C73 C72 121(2) . . ? C75 C74 C73 120.6(15) . . ? C75 C74 S7 117.0(17) . . ? C73 C74 S7 122.1(17) . . ? C74 C75 C76 121.2(19) . . ? C71 C76 C6 120.9(18) . . ? C71 C76 C75 115.3(19) . . ? C6 C76 C75 124(2) . . ? O73 S7 O72 113.5(8) . . ? O73 S7 O71 113.6(8) . . ? O72 S7 O71 113.2(8) . . ? O73 S7 C74 105.2(9) . . ? O72 S7 C74 105.1(9) . . ? O71 S7 C74 105.1(9) . . ? C72 C7 C86 110.3(13) . . ? O8 C81 C82 120.0(13) . . ? O8 C81 C86 117.9(14) . . ? C82 C81 C86 122.1(11) . . ? C81 C82 C83 117.8(13) . . ? C81 C82 C8 122.9(12) . . ? C83 C82 C8 119.3(14) . . ? C84 C83 C82 122.6(14) . . ? C83 C84 C85 118.1(11) . . ? C83 C84 S8 123.4(10) . . ? C85 C84 S8 118.5(10) . . ? C86 C85 C84 121.9(14) . . ? C85 C86 C81 117.3(15) . . ? C85 C86 C7 119.3(15) . . ? C81 C86 C7 123.4(14) . . ? O83 S8 O82 111.7(5) . . ? O83 S8 O81 111.2(5) . . ? O82 S8 O81 111.2(5) . . ? O83 S8 C84 107.7(5) . . ? O82 S8 C84 107.5(5) . . ? O81 S8 C84 107.3(5) . . ? C56 C8 C82 110(2) . . ? C12A C11A C16A 118.7(3) . . ? C12A C11A C41A 117.6(10) . . ? C16A C11A C41A 123.5(10) . . ? C11A C12A C13A 118.5(3) . . ? N14A C13A C12A 123.4(7) . . ? N14A C13A C21A 115.0(8) . . ? C12A C13A C21A 121.6(8) . . ? C15A N14A C13A 117.5(9) . . ? N14A C15A C16A 123.3(7) . . ? N14A C15A C31A 112.9(9) . . ? C16A C15A C31A 123.7(8) . . ? C11A C16A C15A 118.5(3) . . ? C26A C21A C22A 118.9(3) . . ? C26A C21A C13A 118.0(9) . . ? C22A C21A C13A 123.1(9) . . ? C21A C22A C23A 118.7(4) . . ? C24A C23A C22A 118.6(4) . . ? N25A C24A C23A 122.8(10) . . ? C24A N25A C26A 118.5(13) . . ? N25A C26A C21A 122.5(9) . . ? C32A C31A C36A 119.4(4) . . ? C32A C31A C15A 122.3(9) . . ? C36A C31A C15A 118.4(9) . . ? C31A C32A C33A 119.4(4) . . ? C34A C33A C32A 119.4(4) . . ? N35A C34A C33A 118.5(10) . . ? C36A N35A C34A 124.4(15) . . ? N35A C36A C31A 118.6(10) . . ? C42A C41A C46A 120.2(4) . . ? C42A C41A C11A 121.3(14) . . ? C46A C41A C11A 118.5(14) . . ? C41A C42A C43A 120.2(4) . . ? N44A C43A C42A 114.7(16) . . ? C43A N44A C45A 130(2) . . ? N44A C45A C46A 114.7(16) . . ? C45A C46A C41A 120.1(4) . . ? C12B C11B C16B 117.6(4) . . ? C12B C11B C41B 122(2) . . ? C16B C11B C41B 120(2) . . ? C13B C12B C11B 117.8(4) . . ? N14B C13B C12B 127.0(12) . . ? N14B C13B C21B 128.4(19) . . ? C12B C13B C21B 104.6(16) . . ? C13B N14B C15B 112.3(17) . . ? N14B C15B C16B 126.6(13) . . ? N14B C15B C31B 109.4(19) . . ? C16B C15B C31B 123(2) . . ? C15B C16B C11B 117.6(4) . . ? C22B C21B C26B 118.8(3) . . ? C22B C21B C13B 132.5(15) . . ? C26B C21B C13B 108.7(15) . . ? C23B C22B C21B 118.9(3) . . ? C22B C23B C24B 118.6(4) . . ? N25B C24B C23B 121.0(4) . . ? C26B N25B C24B 120.3(5) . . ? N25B C26B C21B 121.5(4) . . ? C36B C31B C32B 118.4(5) . . ? C36B C31B C15B 122(2) . . ? C32B C31B C15B 117(2) . . ? C33B C32B C31B 118.6(4) . . ? C34B C33B C32B 118.9(4) . . ? N35B C34B C33B 121.6(4) . . ? C36B N35B C34B 120.0(5) . . ? N35B C36B C31B 121.0(5) . . ? C46B C41B C42B 118.8(3) . . ? C46B C41B C11B 113(2) . . ? C42B C41B C11B 127(2) . . ? C43B C42B C41B 118.7(4) . . ? N44B C43B C42B 121.3(5) . . ? C43B N44B C45B 119.9(5) . . ? N44B C45B C46B 121.5(4) . . ? C45B C46B C41B 118.9(4) . . ? C12C C11C C12C 117.3(5) . 2_655 ? C12C C11C C41C 121.3(3) . . ? C12C C11C C41C 121.3(3) 2_655 . ? C13C C12C C11C 117.4(4) . . ? N14C C13C C12C 128.6(16) . . ? N14C C13C C21C 110.0(13) . . ? C12C C13C C21C 121.1(12) . . ? C13C N14C C13C 111(2) . 2_655 ? C22C C21C C26C 119.7(19) . . ? C22C C21C C13C 117(2) . . ? C26C C21C C13C 123.0(18) . . ? C21C C22C C23C 118(2) . . ? C24C C23C C22C 125(2) . . ? C23C C24C N25C 118(2) . . ? C26C N25C C24C 120(2) . . ? N25C C26C C21C 119.4(19) . . ? C42" C41C C42" 118.4(9) 2_655 . ? C42" C41C C42C 22(6) 2_655 2_655 ? C42" C41C C42C 114(3) . 2_655 ? C42" C41C C42C 114(3) 2_655 . ? C42" C41C C42C 22(6) . . ? C42C C41C C42C 118.4(8) 2_655 . ? C42" C41C C11C 120.8(4) 2_655 . ? C42" C41C C11C 120.8(4) . . ? C42C C41C C11C 120.8(4) 2_655 . ? C42C C41C C11C 120.8(4) . . ? C41C C42C C43C 118.3(7) . . ? N44C C43C C42C 121.6(7) . . ? C41C C42" C43" 118.1(7) . . ? N44C C43" C42" 121.4(7) . . ? C43C N44C C43C 118.7(13) 2_655 . ? C43C N44C C43" 23(7) 2_655 2_655 ? C43C N44C C43" 114(3) . 2_655 ? C43C N44C C43" 114(3) 2_655 . ? C43C N44C C43" 23(7) . . ? C43" N44C C43" 118.7(13) 2_655 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C11 C12 C13 -177.5(12) . . . . ? C16 C11 C12 C13 3.9(18) . . . . ? O1 C11 C12 C1 -5.3(19) . . . . ? C16 C11 C12 C1 176.1(12) . . . . ? C11 C12 C13 C14 -4(2) . . . . ? C1 C12 C13 C14 -176.1(12) . . . . ? C12 C13 C14 C15 3(2) . . . . ? C12 C13 C14 S1 -178.7(11) . . . . ? C13 C14 C15 C16 -1.6(19) . . . . ? S1 C14 C15 C16 -179.9(9) . . . . ? O1 C11 C16 C15 178.5(12) . . . . ? C12 C11 C16 C15 -2.8(19) . . . . ? O1 C11 C16 C4 5.4(18) . . . . ? C12 C11 C16 C4 -175.9(12) . . . . ? C14 C15 C16 C11 1.6(19) . . . . ? C14 C15 C16 C4 174.7(12) . . . . ? C13 C14 S1 O13 -121.2(12) . . . . ? C15 C14 S1 O13 57.0(11) . . . . ? C13 C14 S1 O11 -1.2(12) . . . . ? C15 C14 S1 O11 177.1(10) . . . . ? C13 C14 S1 O12 118.8(12) . . . . ? C15 C14 S1 O12 -63.0(11) . . . . ? C13 C12 C1 C26 92.9(17) . . . . ? C11 C12 C1 C26 -78.7(16) . . . . ? O2 C21 C22 C23 177.7(12) . . . . ? C26 C21 C22 C23 2.6(19) . . . . ? O2 C21 C22 C2 -6(2) . . . . ? C26 C21 C22 C2 178.8(12) . . . . ? C21 C22 C23 C24 0.6(19) . . . . ? C2 C22 C23 C24 -175.7(11) . . . . ? C22 C23 C24 C25 -1.0(17) . . . . ? C22 C23 C24 S2 179.2(9) . . . . ? C23 C24 C25 C26 -1.8(17) . . . . ? S2 C24 C25 C26 178.0(9) . . . . ? C24 C25 C26 C21 4.9(19) . . . . ? C24 C25 C26 C1 175.8(11) . . . . ? O2 C21 C26 C25 179.2(11) . . . . ? C22 C21 C26 C25 -5.4(19) . . . . ? O2 C21 C26 C1 8.4(17) . . . . ? C22 C21 C26 C1 -176.2(11) . . . . ? C12 C1 C26 C25 -69.2(17) . . . . ? C12 C1 C26 C21 101.5(16) . . . . ? C25 C24 S2 O21 3.2(11) . . . . ? C23 C24 S2 O21 -177.0(10) . . . . ? C25 C24 S2 O21' -174.0(16) . . . . ? C23 C24 S2 O21' 5.8(16) . . . . ? C25 C24 S2 O22' 65.9(16) . . . . ? C23 C24 S2 O22' -114.3(16) . . . . ? C25 C24 S2 O23' -53.8(16) . . . . ? C23 C24 S2 O23' 126.0(16) . . . . ? C25 C24 S2 O22 123.6(10) . . . . ? C23 C24 S2 O22 -56.6(10) . . . . ? C25 C24 S2 O23 -117.1(10) . . . . ? C23 C24 S2 O23 62.7(10) . . . . ? C23 C22 C2 C36 71.7(16) . . . . ? C21 C22 C2 C36 -104.5(15) . . . . ? O3 C31 C32 C33 179.8(13) . . . . ? C36 C31 C32 C33 -4(2) . . . . ? O3 C31 C32 C3 0(2) . . . . ? C36 C31 C32 C3 176.8(12) . . . . ? C31 C32 C33 C34 -3(2) . . . . ? C3 C32 C33 C34 176.8(13) . . . . ? C32 C33 C34 C35 9(2) . . . . ? C32 C33 C34 S3 -176.1(11) . . . . ? C33 C34 C35 C36 -10(2) . . . . ? S3 C34 C35 C36 175.9(11) . . . . ? C34 C35 C36 C31 4(2) . . . . ? C34 C35 C36 C2 -177.8(13) . . . . ? O3 C31 C36 C35 -180.0(12) . . . . ? C32 C31 C36 C35 3(2) . . . . ? O3 C31 C36 C2 1.6(18) . . . . ? C32 C31 C36 C2 -175.4(13) . . . . ? C22 C2 C36 C35 -106.9(15) . . . . ? C22 C2 C36 C31 71.5(17) . . . . ? C33 C34 S3 O32 -73.1(13) . . . . ? C35 C34 S3 O32 101.2(13) . . . . ? C33 C34 S3 O33 47.1(13) . . . . ? C35 C34 S3 O33 -138.6(13) . . . . ? C33 C34 S3 O31 167.1(13) . . . . ? C35 C34 S3 O31 -18.6(13) . . . . ? C33 C32 C3 C46 107.5(17) . . . . ? C31 C32 C3 C46 -72.9(18) . . . . ? O4 C41 C42 C43 176.4(12) . . . . ? C46 C41 C42 C43 -4(2) . . . . ? O4 C41 C42 C4 -4(2) . . . . ? C46 C41 C42 C4 176.2(13) . . . . ? C41 C42 C43 C44 3.9(19) . . . . ? C4 C42 C43 C44 -175.9(12) . . . . ? C42 C43 C44 C45 -1.0(19) . . . . ? C42 C43 C44 S4 -177.6(10) . . . . ? C43 C44 C45 C46 -2(2) . . . . ? S4 C44 C45 C46 174.3(10) . . . . ? O4 C41 C46 C45 -179.5(12) . . . . ? C42 C41 C46 C45 0(2) . . . . ? O4 C41 C46 C3 3.7(19) . . . . ? C42 C41 C46 C3 -176.4(12) . . . . ? C44 C45 C46 C41 3(2) . . . . ? C44 C45 C46 C3 179.3(12) . . . . ? C32 C3 C46 C41 101.1(17) . . . . ? C32 C3 C46 C45 -75.6(19) . . . . ? C43 C44 S4 O42 88.7(10) . . . . ? C45 C44 S4 O42 -87.8(11) . . . . ? C43 C44 S4 O43 -151.0(10) . . . . ? C45 C44 S4 O43 32.5(11) . . . . ? C43 C44 S4 O41 -31.1(10) . . . . ? C45 C44 S4 O41 152.3(11) . . . . ? C43 C42 C4 C16 76.7(16) . . . . ? C41 C42 C4 C16 -103.1(16) . . . . ? C11 C16 C4 C42 79.1(17) . . . . ? C15 C16 C4 C42 -94.0(15) . . . . ? C56 C51 C52 C53 0.0 . . . . ? O5 C51 C52 C53 177(4) . . . . ? C56 C51 C52 C5 177(4) . . . . ? O5 C51 C52 C5 -6(5) . . . . ? C51 C52 C53 C54 0.0 . . . . ? C5 C52 C53 C54 -177(3) . . . . ? C52 C53 C54 C55 0.0 . . . . ? C52 C53 C54 S5 160.4(16) . . . . ? C53 C54 C55 C56 0.0 . . . . ? S5 C54 C55 C56 -161.7(16) . . . . ? C54 C55 C56 C51 0.0 . . . . ? C54 C55 C56 C8 -178(5) . . . . ? C52 C51 C56 C55 0.0 . . . . ? O5 C51 C56 C55 -177(4) . . . . ? C52 C51 C56 C8 178(4) . . . . ? O5 C51 C56 C8 2(4) . . . . ? C53 C54 S5 O51 157(2) . . . . ? C55 C54 S5 O51 -41(2) . . . . ? C53 C54 S5 O52 -83(2) . . . . ? C55 C54 S5 O52 79(2) . . . . ? C53 C54 S5 O53 37(2) . . . . ? C55 C54 S5 O53 -162(2) . . . . ? O5' C51' C52' C53' -176(4) . . . . ? C56' C51' C52' C53' 0.0 . . . . ? C51' C52' C53' C54' 0.0 . . . . ? C52' C53' C54' C55' 0.0 . . . . ? C52' C53' C54' S5' -170.8(16) . . . . ? C53' C54' C55' C56' 0.0 . . . . ? S5' C54' C55' C56' 170.7(16) . . . . ? C54' C55' C56' C51' 0.0 . . . . ? O5' C51' C56' C55' 176(4) . . . . ? C52' C51' C56' C55' 0.0 . . . . ? C55' C54' S5' O53' -114(2) . . . . ? C53' C54' S5' O53' 57(2) . . . . ? C55' C54' S5' O51' 6(2) . . . . ? C53' C54' S5' O51' 177(2) . . . . ? C55' C54' S5' O52' 126(2) . . . . ? C53' C54' S5' O52' -63(2) . . . . ? C51 C52 C5 C66 -76(3) . . . . ? C53 C52 C5 C66 101(2) . . . . ? O6 C61 C62 C63 175.7(15) . . . . ? C66 C61 C62 C63 -1(3) . . . . ? O6 C61 C62 C6 -10(2) . . . . ? C66 C61 C62 C6 172.3(16) . . . . ? C61 C62 C63 C64 7(3) . . . . ? C6 C62 C63 C64 -167.1(18) . . . . ? C62 C63 C64 C65 -9(3) . . . . ? C62 C63 C64 S6 177.6(14) . . . . ? C63 C64 C65 C66 7(3) . . . . ? S6 C64 C65 C66 179.6(13) . . . . ? C64 C65 C66 C61 -1(3) . . . . ? C64 C65 C66 C5 175.5(15) . . . . ? C62 C61 C66 C65 -1(2) . . . . ? O6 C61 C66 C65 -178.5(13) . . . . ? C62 C61 C66 C5 -178.0(15) . . . . ? O6 C61 C66 C5 5(2) . . . . ? C52 C5 C66 C65 -78.8(17) . . . . ? C52 C5 C66 C61 97.8(17) . . . . ? C63 C64 S6 O63 65.2(17) . . . . ? C65 C64 S6 O63 -107.4(16) . . . . ? C63 C64 S6 O62 -54.9(17) . . . . ? C65 C64 S6 O62 132.5(16) . . . . ? C63 C64 S6 O61 -174.9(16) . . . . ? C65 C64 S6 O61 12.5(16) . . . . ? C61 C62 C6 C76 -97(2) . . . . ? C63 C62 C6 C76 77(2) . . . . ? O7 C71 C72 C73 178.5(14) . . . . ? C76 C71 C72 C73 0(2) . . . . ? O7 C71 C72 C7 -1(2) . . . . ? C76 C71 C72 C7 -179.6(14) . . . . ? C71 C72 C73 C74 4(3) . . . . ? C7 C72 C73 C74 -176.2(17) . . . . ? C72 C73 C74 C75 -8(3) . . . . ? C72 C73 C74 S7 178.8(13) . . . . ? C73 C74 C75 C76 7(3) . . . . ? S7 C74 C75 C76 -179.5(12) . . . . ? O7 C71 C76 C6 5(2) . . . . ? C72 C71 C76 C6 -176.2(15) . . . . ? O7 C71 C76 C75 -179.6(13) . . . . ? C72 C71 C76 C75 -1(2) . . . . ? C62 C6 C76 C71 75(2) . . . . ? C62 C6 C76 C75 -100(2) . . . . ? C74 C75 C76 C71 -2(3) . . . . ? C74 C75 C76 C6 172.8(18) . . . . ? C75 C74 S7 O73 87.8(18) . . . . ? C73 C74 S7 O73 -98.3(18) . . . . ? C75 C74 S7 O72 -32.3(18) . . . . ? C73 C74 S7 O72 141.5(18) . . . . ? C75 C74 S7 O71 -152.0(18) . . . . ? C73 C74 S7 O71 21.9(18) . . . . ? C71 C72 C7 C86 -80.3(19) . . . . ? C73 C72 C7 C86 100.0(17) . . . . ? O8 C81 C82 C83 176.5(11) . . . . ? C86 C81 C82 C83 -4(2) . . . . ? O8 C81 C82 C8 -4(2) . . . . ? C86 C81 C82 C8 175.6(12) . . . . ? C81 C82 C83 C84 1(2) . . . . ? C8 C82 C83 C84 -178.4(12) . . . . ? C82 C83 C84 C85 3(2) . . . . ? C82 C83 C84 S8 -176.6(10) . . . . ? C83 C84 C85 C86 -5(2) . . . . ? S8 C84 C85 C86 175.1(11) . . . . ? C84 C85 C86 C81 2(2) . . . . ? C84 C85 C86 C7 -178.8(14) . . . . ? O8 C81 C86 C85 -178.0(13) . . . . ? C82 C81 C86 C85 2(2) . . . . ? O8 C81 C86 C7 3(2) . . . . ? C82 C81 C86 C7 -177.0(14) . . . . ? C72 C7 C86 C85 -79.2(18) . . . . ? C72 C7 C86 C81 99.9(18) . . . . ? C83 C84 S8 O83 73.2(12) . . . . ? C85 C84 S8 O83 -106.5(12) . . . . ? C83 C84 S8 O82 -47.4(12) . . . . ? C85 C84 S8 O82 133.0(12) . . . . ? C83 C84 S8 O81 -167.0(12) . . . . ? C85 C84 S8 O81 13.4(12) . . . . ? C55 C56 C8 C82 -100(3) . . . . ? C51 C56 C8 C82 82(3) . . . . ? C81 C82 C8 C56 -100.1(15) . . . . ? C83 C82 C8 C56 79.1(15) . . . . ? C16A C11A C12A C13A 0(3) . . . . ? C41A C11A C12A C13A -175.1(17) . . . . ? C11A C12A C13A N14A 0(3) . . . . ? C11A C12A C13A C21A 179.8(17) . . . . ? C12A C13A N14A C15A -1(2) . . . . ? C21A C13A N14A C15A 179.5(14) . . . . ? C13A N14A C15A C16A 2(3) . . . . ? C13A N14A C15A C31A 178.0(14) . . . . ? C12A C11A C16A C15A 1(3) . . . . ? C41A C11A C16A C15A 175.2(19) . . . . ? N14A C15A C16A C11A -1(3) . . . . ? C31A C15A C16A C11A -177.4(18) . . . . ? N14A C13A C21A C26A 25(2) . . . . ? C12A C13A C21A C26A -154.1(16) . . . . ? N14A C13A C21A C22A -153.1(14) . . . . ? C12A C13A C21A C22A 27(2) . . . . ? C26A C21A C22A C23A 0(2) . . . . ? C13A C21A C22A C23A 178.9(13) . . . . ? C21A C22A C23A C24A 0(2) . . . . ? C22A C23A C24A N25A 0(2) . . . . ? C23A C24A N25A C26A 0(2) . . . . ? C24A N25A C26A C21A 0(2) . . . . ? C22A C21A C26A N25A 0(2) . . . . ? C13A C21A C26A N25A -178.9(14) . . . . ? N14A C15A C31A C32A 157.7(16) . . . . ? C16A C15A C31A C32A -26(3) . . . . ? N14A C15A C31A C36A -22(2) . . . . ? C16A C15A C31A C36A 154.6(19) . . . . ? C36A C31A C32A C33A 4(3) . . . . ? C15A C31A C32A C33A -175.9(16) . . . . ? C31A C32A C33A C34A -6(3) . . . . ? C32A C33A C34A N35A 4(3) . . . . ? C33A C34A N35A C36A 0(3) . . . . ? C34A N35A C36A C31A -3(3) . . . . ? C32A C31A C36A N35A 1(3) . . . . ? C15A C31A C36A N35A -179.6(16) . . . . ? C12A C11A C41A C42A -32(3) . . . . ? C16A C11A C41A C42A 153(2) . . . . ? C12A C11A C41A C46A 149.4(18) . . . . ? C16A C11A C41A C46A -25(3) . . . . ? C46A C41A C42A C43A 0.0(3) . . . . ? C11A C41A C42A C43A -178.3(18) . . . . ? C41A C42A C43A N44A 0.1(3) . . . . ? C42A C43A N44A C45A -0.4(8) . . . . ? C43A N44A C45A C46A 0.4(9) . . . . ? N44A C45A C46A C41A -0.2(8) . . . . ? C42A C41A C46A C45A 0.0(6) . . . . ? C11A C41A C46A C45A 178.4(18) . . . . ? C16B C11B C12B C13B 0(5) . . . . ? C41B C11B C12B C13B -171(3) . . . . ? C11B C12B C13B N14B 1(5) . . . . ? C11B C12B C13B C21B -177(3) . . . . ? C12B C13B N14B C15B -7(4) . . . . ? C21B C13B N14B C15B 171(3) . . . . ? C13B N14B C15B C16B 13(4) . . . . ? C13B N14B C15B C31B -178(2) . . . . ? N14B C15B C16B C11B -13(5) . . . . ? C31B C15B C16B C11B 179(3) . . . . ? C12B C11B C16B C15B 5(5) . . . . ? C41B C11B C16B C15B 177(3) . . . . ? N14B C13B C21B C22B -178(3) . . . . ? C12B C13B C21B C22B 0(4) . . . . ? N14B C13B C21B C26B 0(4) . . . . ? C12B C13B C21B C26B 178(2) . . . . ? C26B C21B C22B C23B 4(4) . . . . ? C13B C21B C22B C23B -178(3) . . . . ? C21B C22B C23B C24B -10(4) . . . . ? C22B C23B C24B N25B 12(4) . . . . ? C23B C24B N25B C26B -7(4) . . . . ? C24B N25B C26B C21B 0(4) . . . . ? C22B C21B C26B N25B 1(4) . . . . ? C13B C21B C26B N25B -178(2) . . . . ? N14B C15B C31B C36B -23(4) . . . . ? C16B C15B C31B C36B 147(3) . . . . ? N14B C15B C31B C32B 138(3) . . . . ? C16B C15B C31B C32B -52(4) . . . . ? C36B C31B C32B C33B -13(5) . . . . ? C15B C31B C32B C33B -175(3) . . . . ? C31B C32B C33B C34B 5(6) . . . . ? C32B C33B C34B N35B 1(6) . . . . ? C33B C34B N35B C36B 2(5) . . . . ? C34B N35B C36B C31B -10(5) . . . . ? C32B C31B C36B N35B 15(4) . . . . ? C15B C31B C36B N35B 176(3) . . . . ? C12B C11B C41B C46B -167(3) . . . . ? C16B C11B C41B C46B 22(5) . . . . ? C12B C11B C41B C42B 2(6) . . . . ? C16B C11B C41B C42B -169(3) . . . . ? C46B C41B C42B C43B -7(5) . . . . ? C11B C41B C42B C43B -176(3) . . . . ? C41B C42B C43B N44B 11(5) . . . . ? C42B C43B N44B C45B -5(6) . . . . ? C43B N44B C45B C46B -3(5) . . . . ? N44B C45B C46B C41B 6(5) . . . . ? C42B C41B C46B C45B -1(5) . . . . ? C11B C41B C46B C45B 169(3) . . . . ? C12C C11C C12C C13C 1.2(15) 2_655 . . . ? C41C C11C C12C C13C -178.8(15) . . . . ? C11C C12C C13C N14C -3(4) . . . . ? C11C C12C C13C C21C -176.0(17) . . . . ? C12C C13C N14C C13C 1.5(19) . . . 2_655 ? C21C C13C N14C C13C 175(2) . . . 2_655 ? N14C C13C C21C C22C 158.3(19) . . . . ? C12C C13C C21C C22C -27(3) . . . . ? N14C C13C C21C C26C -20(3) . . . . ? C12C C13C C21C C26C 154(2) . . . . ? C26C C21C C22C C23C 0(3) . . . . ? C13C C21C C22C C23C -179(2) . . . . ? C21C C22C C23C C24C 0(4) . . . . ? C22C C23C C24C N25C -2(3) . . . . ? C23C C24C N25C C26C 3(3) . . . . ? C24C N25C C26C C21C -2(3) . . . . ? C22C C21C C26C N25C 1(3) . . . . ? C13C C21C C26C N25C 179.5(19) . . . . ? C12C C11C C41C C42" -151(5) . . . 2_655 ? C12C C11C C41C C42" 29(5) 2_655 . . 2_655 ? C12C C11C C41C C42" 29(5) . . . . ? C12C C11C C41C C42" -151(5) 2_655 . . . ? C12C C11C C41C C42C -176(5) . . . 2_655 ? C12C C11C C41C C42C 4(5) 2_655 . . 2_655 ? C12C C11C C41C C42C 4(5) . . . . ? C12C C11C C41C C42C -176(5) 2_655 . . . ? C42" C41C C42C C43C -32(7) 2_655 . . . ? C42" C41C C42C C43C 76(4) . . . . ? C42C C41C C42C C43C -8(4) 2_655 . . . ? C11C C41C C42C C43C 172(4) . . . . ? C41C C42C C43C N44C 17(8) . . . . ? C42" C41C C42" C43" -9(4) 2_655 . . . ? C42C C41C C42" C43" 15(8) 2_655 . . . ? C42C C41C C42" C43" -92(4) . . . . ? C11C C41C C42" C43" 171(4) . . . . ? C41C C42" C43" N44C 18(8) . . . . ? C42C C43C N44C C43C -8(4) . . . 2_655 ? C42C C43C N44C C43" 16(8) . . . 2_655 ? C42C C43C N44C C43" -92(5) . . . . ? C42" C43" N44C C43C -34(7) . . . 2_655 ? C42" C43" N44C C43C 74(5) . . . . ? C42" C43" N44C C43" -9(4) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.756 _refine_diff_density_min -1.343 _refine_diff_density_rms 0.158 data_compound1.3 _database_code_depnum_ccdc_archive 'CCDC 615243' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H20 O16 S4, C28 H19 O16 S4, 3(C20 H17 N4), 26(H2 O)' _chemical_formula_sum 'C116 H142 N12 O58 S8' _chemical_formula_weight 2888.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.195(1) _cell_length_b 17.804(3) _cell_length_c 23.132(2) _cell_angle_alpha 78.326(9) _cell_angle_beta 86.573(4) _cell_angle_gamma 68.775(9) _cell_volume 6464.0(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 29910 _cell_measurement_theta_min 2.6261 _cell_measurement_theta_max 27.3505 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.484 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3028 _exptl_absorpt_coefficient_mu 0.241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8787 _exptl_absorpt_correction_T_max 0.9716 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 109967 _diffrn_reflns_av_R_equivalents 0.0662 _diffrn_reflns_av_sigmaI/netI 0.1195 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.40 _reflns_number_total 25823 _reflns_number_gt 14332 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1887P)^2^+56.4165P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 25823 _refine_ls_number_parameters 1745 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2007 _refine_ls_R_factor_gt 0.1382 _refine_ls_wR_factor_ref 0.4013 _refine_ls_wR_factor_gt 0.3765 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1719(3) 0.5058(3) 0.0046(3) 0.0296(13) Uani 1 1 d . . . H1 H 0.1711 0.5220 -0.0327 0.044 Uiso 0.50 1 calc PR A 1 C11 C 0.1262(5) 0.4565(5) 0.0185(3) 0.0220(16) Uani 1 1 d . . . C12 C 0.1126(5) 0.4356(5) 0.0796(4) 0.0269(18) Uani 1 1 d . . . C13 C 0.0692(5) 0.3822(5) 0.0981(4) 0.0248(17) Uani 1 1 d . . . H13 H 0.0580 0.3682 0.1387 0.030 Uiso 1 1 calc R . . C14 C 0.0427(5) 0.3496(5) 0.0567(4) 0.0259(17) Uani 1 1 d . . . C15 C 0.0561(5) 0.3712(5) -0.0028(4) 0.0286(19) Uani 1 1 d . . . H15 H 0.0361 0.3494 -0.0304 0.034 Uiso 1 1 calc R . . C16 C 0.0990(4) 0.4248(5) -0.0229(3) 0.0233(17) Uani 1 1 d . . . S1 S -0.01195(13) 0.28132(14) 0.07917(10) 0.0321(5) Uani 1 1 d . . . O11 O 0.0037(4) 0.2492(4) 0.1417(3) 0.0402(15) Uani 1 1 d . . . O12 O -0.0999(4) 0.3283(4) 0.0640(3) 0.0500(18) Uani 1 1 d . . . O13 O 0.0223(5) 0.2163(4) 0.0445(3) 0.0532(19) Uani 1 1 d . . . C1 C 0.1478(5) 0.4687(5) 0.1218(3) 0.0256(17) Uani 1 1 d . . . H1A H 0.1177 0.4659 0.1596 0.031 Uiso 1 1 calc R . . H1B H 0.1390 0.5271 0.1056 0.031 Uiso 1 1 calc R . . O2 O 0.2868(3) 0.5306(3) 0.0764(2) 0.0271(12) Uani 1 1 d . . . H2 H 0.2344 0.5566 0.0750 0.041 Uiso 1 1 calc R . . C21 C 0.3036(5) 0.4534(5) 0.1087(3) 0.0260(18) Uani 1 1 d . . . C22 C 0.3885(5) 0.4052(5) 0.1167(3) 0.0243(17) Uani 1 1 d . . . C23 C 0.4116(5) 0.3267(5) 0.1506(3) 0.0266(18) Uani 1 1 d . . . H23 H 0.4690 0.2935 0.1558 0.032 Uiso 1 1 calc R . . C24 C 0.3521(5) 0.2962(5) 0.1769(3) 0.0260(18) Uani 1 1 d . . . C25 C 0.2671(5) 0.3438(5) 0.1680(3) 0.0262(18) Uani 1 1 d . . . H25 H 0.2269 0.3220 0.1864 0.031 Uiso 1 1 calc R . . C26 C 0.2402(5) 0.4209(5) 0.1333(3) 0.0235(17) Uani 1 1 d . . . S2 S 0.38203(15) 0.20017(14) 0.22631(10) 0.0366(5) Uani 1 1 d . . . O21 O 0.4701(5) 0.1604(5) 0.2175(4) 0.067(2) Uani 1 1 d . . . O22 O 0.3738(8) 0.2222(5) 0.2844(3) 0.101(4) Uani 1 1 d . . . O23 O 0.3337(6) 0.1573(5) 0.2153(5) 0.094(4) Uani 1 1 d . . . C2 C 0.4530(5) 0.4375(5) 0.0898(3) 0.0265(18) Uani 1 1 d . . . H2A H 0.4982 0.4236 0.1190 0.032 Uiso 1 1 calc R . . H2B H 0.4281 0.4981 0.0785 0.032 Uiso 1 1 calc R . . O3 O 0.3671(3) 0.4932(3) -0.0253(2) 0.0266(12) Uani 1 1 d . . . H3 H 0.3503 0.5057 0.0080 0.040 Uiso 1 1 calc R . . C31 C 0.4432(5) 0.4299(5) -0.0182(4) 0.0246(17) Uani 1 1 d . . . C32 C 0.4718(5) 0.3945(5) -0.0683(3) 0.0245(17) Uani 1 1 d . . . C33 C 0.5494(5) 0.3303(5) -0.0636(4) 0.0293(19) Uani 1 1 d . . . H33 H 0.5712 0.3062 -0.0969 0.035 Uiso 1 1 calc R . . C34 C 0.5951(5) 0.3013(5) -0.0107(3) 0.0266(18) Uani 1 1 d . . . C35 C 0.5655(5) 0.3374(5) 0.0378(4) 0.0292(19) Uani 1 1 d . . . H35 H 0.5976 0.3178 0.0733 0.035 Uiso 1 1 calc R . . C36 C 0.4896(5) 0.4017(5) 0.0351(3) 0.0253(17) Uani 1 1 d . . . S3 S 0.69053(13) 0.21718(15) -0.00628(11) 0.0366(6) Uani 1 1 d . . . O31 O 0.7176(4) 0.1910(5) 0.0552(3) 0.0542(19) Uani 1 1 d . . . O32 O 0.6718(4) 0.1557(5) -0.0298(4) 0.057(2) Uani 1 1 d . . . O33 O 0.7480(4) 0.2454(4) -0.0444(3) 0.0445(16) Uani 1 1 d . . . C3 C 0.4202(5) 0.4218(6) -0.1236(3) 0.034(2) Uani 1 1 d . . . H3A H 0.4565 0.4036 -0.1567 0.040 Uiso 1 1 calc R . . H3B H 0.3958 0.4825 -0.1326 0.040 Uiso 1 1 calc R . . O4 O 0.2435(4) 0.5143(4) -0.1063(3) 0.0350(14) Uani 1 1 d . . . H4 H 0.2122 0.5238 -0.0768 0.052 Uiso 0.50 1 calc PR B 2 C41 C 0.2688(5) 0.4323(5) -0.1085(3) 0.0302(19) Uani 1 1 d . . . C42 C 0.2054(5) 0.3983(5) -0.1024(4) 0.0301(19) Uani 1 1 d . . . C43 C 0.2288(5) 0.3160(6) -0.1077(4) 0.034(2) Uani 1 1 d . . . H43 H 0.1881 0.2908 -0.1037 0.041 Uiso 1 1 calc R . . C44 C 0.3113(5) 0.2708(6) -0.1189(4) 0.034(2) Uani 1 1 d . C . C45 C 0.3715(5) 0.3046(6) -0.1234(4) 0.031(2) Uani 1 1 d . . . H45 H 0.4277 0.2722 -0.1299 0.037 Uiso 1 1 calc R . . C46 C 0.3508(5) 0.3877(6) -0.1183(3) 0.033(2) Uani 1 1 d . . . S4 S 0.33671(17) 0.16829(18) -0.12826(13) 0.0535(7) Uani 1 1 d . . . O41 O 0.2610(9) 0.1403(8) -0.1068(6) 0.040(3) Uiso 0.50 1 d P C 1 O42 O 0.3578(9) 0.1637(8) -0.1862(6) 0.039(3) Uiso 0.50 1 d P C 1 O43 O 0.4095(8) 0.1140(8) -0.0895(6) 0.042(3) Uiso 0.50 1 d P C 1 O41' O 0.4242(18) 0.1479(17) -0.1464(13) 0.131(9) Uiso 0.50 1 d P C 2 O42' O 0.3047(13) 0.1304(12) -0.0873(9) 0.079(5) Uiso 0.50 1 d P C 2 O43' O 0.3133(19) 0.1780(18) -0.1903(13) 0.122(9) Uiso 0.50 1 d P C 2 C4 C 0.1162(5) 0.4462(5) -0.0888(4) 0.0295(18) Uani 1 1 d . . . H4A H 0.0779 0.4334 -0.1122 0.035 Uiso 1 1 calc R . . H4B H 0.1055 0.5058 -0.1002 0.035 Uiso 1 1 calc R . . O5 O 0.3586(3) 0.5047(3) 0.4725(3) 0.0338(14) Uani 1 1 d . . . H5 H 0.3223 0.5126 0.4470 0.051 Uiso 1 1 calc R . . C51 C 0.3908(5) 0.5654(5) 0.4596(4) 0.0305(19) Uani 1 1 d . . . C52 C 0.4183(5) 0.5911(5) 0.5050(3) 0.0248(17) Uani 1 1 d . . . C53 C 0.4504(5) 0.6539(5) 0.4878(4) 0.0260(18) Uani 1 1 d . . . H53 H 0.4708 0.6726 0.5173 0.031 Uiso 1 1 calc R . . C54 C 0.4533(5) 0.6899(5) 0.4287(4) 0.0284(18) Uani 1 1 d . . . C55 C 0.4257(5) 0.6643(6) 0.3851(4) 0.032(2) Uani 1 1 d . . . H55 H 0.4281 0.6890 0.3449 0.039 Uiso 1 1 calc R . . C56 C 0.3940(5) 0.6016(5) 0.4000(4) 0.0284(19) Uani 1 1 d . . . S5 S 0.49411(14) 0.77053(15) 0.41164(10) 0.0342(5) Uani 1 1 d . . . O51 O 0.4728(4) 0.8077(4) 0.3500(3) 0.0478(17) Uani 1 1 d . . . O52 O 0.4570(4) 0.8233(4) 0.4525(3) 0.0504(18) Uani 1 1 d . . . O53 O 0.5849(4) 0.7312(5) 0.4216(3) 0.0528(19) Uani 1 1 d . . . C5 C 0.4102(5) 0.5575(5) 0.5687(4) 0.0284(18) Uani 1 1 d . . . H5A H 0.4467 0.5716 0.5927 0.034 Uiso 1 1 calc R . . H5B H 0.4286 0.4969 0.5751 0.034 Uiso 1 1 calc R . . O6 O 0.3029(4) 0.4686(4) 0.5830(3) 0.0361(14) Uani 1 1 d . . . H6 H 0.3238 0.4700 0.5492 0.054 Uiso 1 1 calc R . . C61 C 0.2672(6) 0.5477(5) 0.5937(4) 0.032(2) Uani 1 1 d . . . C62 C 0.1845(6) 0.5805(5) 0.6099(3) 0.0312(19) Uani 1 1 d . . . C63 C 0.1552(6) 0.6604(6) 0.6204(3) 0.034(2) Uani 1 1 d . . . H63 H 0.0986 0.6844 0.6310 0.041 Uiso 1 1 calc R . . C64 C 0.2084(5) 0.7063(5) 0.6157(4) 0.0298(19) Uani 1 1 d . . . C65 C 0.2907(5) 0.6705(5) 0.6006(3) 0.0290(18) Uani 1 1 d . . . H65 H 0.3271 0.7003 0.5985 0.035 Uiso 1 1 calc R . . C66 C 0.3211(5) 0.5919(5) 0.5884(3) 0.0263(18) Uani 1 1 d . . . S6 S 0.17037(14) 0.80628(14) 0.63110(10) 0.0356(5) Uani 1 1 d . . . O61 O 0.2389(4) 0.8370(4) 0.6185(3) 0.0466(17) Uani 1 1 d . . . O62 O 0.0994(4) 0.8544(4) 0.5927(3) 0.0468(17) Uani 1 1 d . . . O63 O 0.1492(5) 0.7974(5) 0.6928(3) 0.0529(19) Uani 1 1 d . . . C6 C 0.1241(5) 0.5350(6) 0.6136(4) 0.0316(19) Uani 1 1 d . . . H6A H 0.1560 0.4758 0.6152 0.038 Uiso 1 1 calc R . . H6B H 0.0919 0.5407 0.6504 0.038 Uiso 1 1 calc R . . O7 O 0.1703(4) 0.4860(4) 0.5064(3) 0.0346(14) Uani 1 1 d . . . H7 H 0.2016 0.4939 0.5292 0.052 Uiso 1 1 calc R . . C71 C 0.0916(5) 0.5442(5) 0.5061(3) 0.0275(18) Uani 1 1 d . . . C72 C 0.0402(6) 0.5762(6) 0.4563(4) 0.036(2) Uani 1 1 d . . . C73 C -0.0394(5) 0.6329(5) 0.4607(4) 0.0275(18) Uani 1 1 d . . . H73 H -0.0753 0.6556 0.4270 0.033 Uiso 1 1 calc R . . C74 C -0.0658(5) 0.6558(5) 0.5127(4) 0.032(2) Uani 1 1 d . . . C75 C -0.0142(6) 0.6239(5) 0.5643(4) 0.032(2) Uani 1 1 d . . . H75 H -0.0343 0.6412 0.6003 0.039 Uiso 1 1 calc R . . C76 C 0.0647(5) 0.5678(5) 0.5614(4) 0.0287(19) Uani 1 1 d . . . S7 S -0.16862(14) 0.72667(15) 0.52028(10) 0.0360(5) Uani 1 1 d . . . O71 O -0.2071(4) 0.7525(4) 0.4622(3) 0.0513(18) Uani 1 1 d . . . O72 O -0.2095(4) 0.6821(4) 0.5633(3) 0.0455(17) Uani 1 1 d . . . O73 O -0.1605(4) 0.7952(4) 0.5432(3) 0.0495(17) Uani 1 1 d . . . C7 C 0.0719(5) 0.5514(5) 0.3980(3) 0.0290(18) Uani 1 1 d . . . H7A H 0.0237 0.5636 0.3717 0.035 Uiso 1 1 calc R . . H7B H 0.1032 0.4914 0.4049 0.035 Uiso 1 1 calc R . . O8 O 0.2497(4) 0.4827(3) 0.4010(2) 0.0332(14) Uani 1 1 d . . . H8 H 0.2132 0.4683 0.4210 0.050 Uiso 1 1 calc R . . C81 C 0.2141(5) 0.5638(5) 0.3720(3) 0.0267(18) Uani 1 1 d . . . C82 C 0.2649(5) 0.6062(5) 0.3479(3) 0.0240(17) Uani 1 1 d . . . C83 C 0.2252(5) 0.6857(5) 0.3155(3) 0.0297(19) Uani 1 1 d . . . H83 H 0.2579 0.7170 0.2977 0.036 Uiso 1 1 calc R . . C84 C 0.1402(5) 0.7191(5) 0.3090(3) 0.0302(19) Uani 1 1 d . D . C85 C 0.0908(5) 0.6748(6) 0.3366(4) 0.0320(19) Uani 1 1 d . . . H85 H 0.0317 0.6992 0.3338 0.038 Uiso 1 1 calc R . . C86 C 0.1281(5) 0.5960(5) 0.3679(3) 0.0274(18) Uani 1 1 d . . . S8 S 0.09249(17) 0.81753(15) 0.26559(12) 0.0470(7) Uani 1 1 d . . . O81 O 0.0033(6) 0.8485(6) 0.2835(5) 0.024(2) Uiso 0.50 1 d P D 1 O82 O 0.1351(7) 0.8669(7) 0.2688(5) 0.031(3) Uiso 0.50 1 d P D 1 O83 O 0.0919(7) 0.7980(7) 0.2036(5) 0.031(3) Uiso 0.50 1 d P D 1 O81' O 0.1608(13) 0.8418(13) 0.2365(9) 0.085(6) Uiso 0.50 1 d P D 2 O82' O 0.0285(17) 0.8276(16) 0.2384(12) 0.116(8) Uiso 0.50 1 d P D 2 O83' O 0.0765(19) 0.8688(18) 0.3142(13) 0.141(10) Uiso 0.50 1 d P D 2 C8 C 0.3612(5) 0.5725(5) 0.3523(4) 0.0296(19) Uani 1 1 d . . . H8A H 0.3815 0.5117 0.3608 0.035 Uiso 1 1 calc R . . H8B H 0.3839 0.5901 0.3137 0.035 Uiso 1 1 calc R . . C11A C 0.2374(5) 0.1244(5) 0.0824(4) 0.034(2) Uani 1 1 d . . . C12A C 0.2052(5) 0.1363(6) 0.1367(4) 0.036(2) Uani 1 1 d . . . H12A H 0.2169 0.1739 0.1553 0.043 Uiso 1 1 calc R . . C13A C 0.1552(5) 0.0935(6) 0.1649(4) 0.035(2) Uani 1 1 d . . . N14A N 0.1328(4) 0.0433(5) 0.1386(3) 0.0352(17) Uani 1 1 d . . . C15A C 0.1606(5) 0.0349(6) 0.0840(4) 0.038(2) Uani 1 1 d . . . C16A C 0.2146(5) 0.0713(6) 0.0556(4) 0.035(2) Uani 1 1 d . . . H16A H 0.2362 0.0605 0.0181 0.041 Uiso 1 1 calc R . . C21A C 0.1264(5) 0.0979(6) 0.2262(4) 0.039(2) Uani 1 1 d . . . C22A C 0.1583(6) 0.1324(7) 0.2633(5) 0.047(2) Uani 1 1 d . . . H22A H 0.2019 0.1525 0.2504 0.056 Uiso 1 1 calc R . . C23A C 0.1258(7) 0.1372(7) 0.3191(5) 0.055(3) Uani 1 1 d . . . H23A H 0.1447 0.1642 0.3436 0.066 Uiso 1 1 calc R . . C24A C 0.0682(7) 0.1047(7) 0.3395(5) 0.053(3) Uani 1 1 d . . . H24A H 0.0482 0.1062 0.3786 0.063 Uiso 1 1 calc R . . N25A N 0.0399(6) 0.0706(6) 0.3044(4) 0.059(3) Uani 1 1 d . . . H25A H 0.0014 0.0499 0.3176 0.071 Uiso 1 1 calc R . . C26A C 0.0677(7) 0.0659(7) 0.2485(5) 0.050(3) Uani 1 1 d . . . H26A H 0.0459 0.0401 0.2248 0.061 Uiso 1 1 calc R . . C31A C 0.1301(5) -0.0175(6) 0.0563(4) 0.037(2) Uani 1 1 d . . . C32A C 0.1333(6) -0.0158(6) -0.0033(5) 0.043(2) Uani 1 1 d . . . H32A H 0.1577 0.0189 -0.0281 0.052 Uiso 1 1 calc R . . N33A N 0.1028(6) -0.0621(7) -0.0275(5) 0.066(3) Uani 1 1 d . . . H33A H 0.1039 -0.0583 -0.0661 0.079 Uiso 1 1 calc R . . C34A C 0.0708(6) -0.1138(7) 0.0061(7) 0.059(3) Uani 1 1 d . . . H34A H 0.0508 -0.1470 -0.0118 0.071 Uiso 1 1 calc R . . C35A C 0.0663(6) -0.1196(7) 0.0664(6) 0.057(3) Uani 1 1 d . . . H35A H 0.0425 -0.1555 0.0903 0.068 Uiso 1 1 calc R . . C36A C 0.0970(6) -0.0725(6) 0.0906(5) 0.048(3) Uani 1 1 d . . . H36A H 0.0958 -0.0770 0.1323 0.057 Uiso 1 1 calc R . . C41A C 0.2977(5) 0.1625(6) 0.0573(4) 0.033(2) Uani 1 1 d . . . C42A C 0.3755(6) 0.1177(6) 0.0410(4) 0.038(2) Uani 1 1 d . . . H42A H 0.3901 0.0607 0.0416 0.045 Uiso 1 1 calc R . . N43A N 0.4318(5) 0.1544(4) 0.0240(3) 0.0372(18) Uani 1 1 d . . . H43A H 0.4828 0.1238 0.0161 0.045 Uiso 1 1 calc R . . C44A C 0.4130(5) 0.2356(5) 0.0187(4) 0.0317(19) Uani 1 1 d . . . H44A H 0.4542 0.2593 0.0064 0.038 Uiso 1 1 calc R . . C45A C 0.3326(5) 0.2850(5) 0.0314(3) 0.0283(18) Uani 1 1 d . . . H45A H 0.3172 0.3428 0.0267 0.034 Uiso 1 1 calc R . . C46A C 0.2762(5) 0.2471(5) 0.0510(3) 0.0287(18) Uani 1 1 d . . . H46A H 0.2214 0.2794 0.0606 0.034 Uiso 1 1 calc R . . C11B C 0.2374(5) 0.9012(5) 0.4039(4) 0.034(2) Uani 1 1 d . . . C12B C 0.2600(6) 0.9498(6) 0.4336(4) 0.035(2) Uani 1 1 d . . . H12B H 0.2419 0.9553 0.4726 0.042 Uiso 1 1 calc R . . C13B C 0.3114(5) 0.9914(6) 0.4036(4) 0.035(2) Uani 1 1 d . . . N14B N 0.3340(5) 0.9891(4) 0.3479(3) 0.0358(17) Uani 1 1 d . . . C15B C 0.3101(6) 0.9424(5) 0.3198(4) 0.034(2) Uani 1 1 d . . . C16B C 0.2618(6) 0.8973(5) 0.3465(4) 0.036(2) Uani 1 1 d . . . H16B H 0.2460 0.8643 0.3255 0.044 Uiso 1 1 calc R . . C21B C 0.3448(6) 1.0400(5) 0.4338(4) 0.033(2) Uani 1 1 d . . . C22B C 0.3574(6) 1.0241(6) 0.4942(4) 0.040(2) Uani 1 1 d . . . H22B H 0.3420 0.9825 0.5192 0.048 Uiso 1 1 calc R . . C23B C 0.3934(6) 1.0708(6) 0.5178(4) 0.043(2) Uani 1 1 d . . . H23B H 0.4047 1.0592 0.5590 0.051 Uiso 1 1 calc R . . C24B C 0.4115(7) 1.1300(7) 0.4836(5) 0.053(3) Uani 1 1 d . . . H24B H 0.4345 1.1617 0.5007 0.064 Uiso 1 1 calc R . . N25B N 0.3982(6) 1.1473(6) 0.4246(5) 0.066(3) Uani 1 1 d . . . H25B H 0.4115 1.1873 0.4026 0.079 Uiso 1 1 calc R . . C26B C 0.3647(6) 1.1035(6) 0.3986(5) 0.045(2) Uani 1 1 d . . . H26B H 0.3550 1.1162 0.3571 0.054 Uiso 1 1 calc R . . C31B C 0.3391(6) 0.9407(5) 0.2581(4) 0.037(2) Uani 1 1 d . . . C32B C 0.3082(6) 0.9078(6) 0.2181(4) 0.039(2) Uani 1 1 d . . . H32B H 0.2647 0.8871 0.2298 0.047 Uiso 1 1 calc R . . C33B C 0.3407(7) 0.9054(6) 0.1617(5) 0.049(3) Uani 1 1 d . . . H33B H 0.3174 0.8862 0.1342 0.058 Uiso 1 1 calc R . . C34B C 0.4047(7) 0.9303(6) 0.1466(4) 0.046(3) Uani 1 1 d . . . H34B H 0.4289 0.9260 0.1089 0.055 Uiso 1 1 calc R . . N35B N 0.4354(5) 0.9616(5) 0.1845(3) 0.046(2) Uani 1 1 d . . . H35B H 0.4768 0.9790 0.1734 0.055 Uiso 1 1 calc R . . C36B C 0.4042(6) 0.9666(6) 0.2387(4) 0.043(2) Uani 1 1 d . . . H36B H 0.4274 0.9887 0.2644 0.052 Uiso 1 1 calc R . . C41B C 0.1861(5) 0.8517(5) 0.4324(4) 0.0297(19) Uani 1 1 d . . . C42B C 0.2158(5) 0.7662(5) 0.4394(3) 0.0277(18) Uani 1 1 d . . . H42B H 0.2708 0.7382 0.4275 0.033 Uiso 1 1 calc R . . C43B C 0.1669(6) 0.7216(5) 0.4632(3) 0.0313(19) Uani 1 1 d . . . H43B H 0.1877 0.6634 0.4680 0.038 Uiso 1 1 calc R . . C44B C 0.0871(5) 0.7631(5) 0.4800(4) 0.0301(19) Uani 1 1 d . . . H44B H 0.0514 0.7340 0.4956 0.036 Uiso 1 1 calc R . . N45B N 0.0606(4) 0.8439(5) 0.4742(3) 0.0369(18) Uani 1 1 d . . . H45B H 0.0093 0.8693 0.4850 0.044 Uiso 1 1 calc R . . C46B C 0.1071(6) 0.8898(6) 0.4527(4) 0.038(2) Uani 1 1 d . . . H46B H 0.0860 0.9474 0.4516 0.046 Uiso 1 1 calc R . . C11C C 0.4874(8) 0.4140(7) 0.2548(4) 0.051(3) Uani 1 1 d . . . C12C C 0.5224(7) 0.3285(7) 0.2596(4) 0.049(3) Uani 1 1 d . . . H12C H 0.4878 0.2967 0.2626 0.059 Uiso 1 1 calc R . . C13C C 0.6085(8) 0.2915(7) 0.2599(5) 0.055(3) Uani 1 1 d . . . C14C C 0.6540(7) 0.3416(7) 0.2593(4) 0.048(3) Uani 1 1 d . . . H14C H 0.7132 0.3180 0.2610 0.058 Uiso 1 1 calc R . . C15C C 0.6164(7) 0.4228(7) 0.2565(4) 0.050(3) Uani 1 1 d . . . N16C N 0.5322(6) 0.4600(6) 0.2537(3) 0.048(2) Uani 1 1 d . . . C21C C 0.6467(9) 0.2029(8) 0.2622(6) 0.064(3) Uani 1 1 d . . . C22C C 0.6095(9) 0.1476(8) 0.2904(6) 0.072(4) Uani 1 1 d . . . H22C H 0.5582 0.1679 0.3101 0.086 Uiso 1 1 calc R . . C23C C 0.6441(14) 0.0652(11) 0.2906(7) 0.097(5) Uani 1 1 d . . . H23C H 0.6201 0.0266 0.3102 0.116 Uiso 1 1 calc R . . C24C C 0.7202(17) 0.0429(13) 0.2584(9) 0.119(7) Uani 1 1 d . . . H24C H 0.7459 -0.0135 0.2562 0.143 Uiso 1 1 calc R . . N25C N 0.7568(10) 0.0900(10) 0.2327(7) 0.111(5) Uani 1 1 d . . . H25C H 0.8048 0.0707 0.2152 0.133 Uiso 1 1 calc R . . C26C C 0.7193(12) 0.1721(11) 0.2329(7) 0.101(5) Uani 1 1 d . . . H26C H 0.7445 0.2089 0.2121 0.121 Uiso 1 1 calc R . . C31C C 0.6672(7) 0.4749(6) 0.2576(4) 0.045(2) Uani 1 1 d . . . C32C C 0.6302(7) 0.5513(7) 0.2689(4) 0.048(3) Uani 1 1 d . . . H32C H 0.5723 0.5702 0.2772 0.058 Uiso 1 1 calc R . . C33C C 0.6737(8) 0.6024(8) 0.2690(4) 0.057(3) Uani 1 1 d . . . H33C H 0.6467 0.6561 0.2768 0.068 Uiso 1 1 calc R . . C34C C 0.7549(9) 0.5742(10) 0.2576(5) 0.065(3) Uani 1 1 d . . . H34C H 0.7860 0.6083 0.2590 0.077 Uiso 1 1 calc R . . N35C N 0.7943(7) 0.5008(10) 0.2445(4) 0.088(4) Uani 1 1 d . . . H35C H 0.8475 0.4854 0.2356 0.106 Uiso 1 1 calc R . . C36C C 0.7517(6) 0.4489(7) 0.2449(4) 0.045(2) Uani 1 1 d . . . H36C H 0.7797 0.3955 0.2366 0.054 Uiso 1 1 calc R . . C41C C 0.3939(8) 0.4571(6) 0.2492(4) 0.048(3) Uani 1 1 d . . . C42C C 0.3636(8) 0.5374(6) 0.2168(4) 0.049(3) Uani 1 1 d . . . H42C H 0.4010 0.5642 0.2007 0.058 Uiso 1 1 calc R . . N43C N 0.2814(9) 0.5761(7) 0.2087(4) 0.079(4) Uani 1 1 d . . . H43C H 0.2620 0.6260 0.1871 0.095 Uiso 1 1 calc R . . C44C C 0.2265(9) 0.5386(9) 0.2336(5) 0.067(4) Uani 1 1 d . . . H44C H 0.1681 0.5680 0.2293 0.081 Uiso 1 1 calc R . . C45C C 0.2556(7) 0.4597(7) 0.2644(5) 0.052(3) Uani 1 1 d . . . H45C H 0.2174 0.4337 0.2805 0.062 Uiso 1 1 calc R . . C46C C 0.3379(7) 0.4186(7) 0.2721(4) 0.047(3) Uani 1 1 d . . . H46C H 0.3580 0.3634 0.2930 0.057 Uiso 1 1 calc R . . O01W O 0.1507(4) 0.6606(4) 0.0507(3) 0.0425(16) Uani 1 1 d . . . H011 H 0.1795 0.6904 0.0381 0.064 Uiso 1 1 d . . . H012 H 0.1336 0.6703 0.0846 0.064 Uiso 1 1 d . . . O02W O 0.4232(5) 0.6894(5) 0.2207(3) 0.061(2) Uani 1 1 d . . . H021 H 0.3808 0.7270 0.2028 0.091 Uiso 1 1 d . . . H022 H 0.4564 0.7114 0.2290 0.091 Uiso 1 1 d . . . O03W O -0.0963(4) 0.9155(5) 0.5086(3) 0.0551(19) Uani 1 1 d . . . H031 H -0.1186 0.8935 0.4884 0.083 Uiso 1 1 d . . . H032 H -0.0817 0.9526 0.4871 0.083 Uiso 1 1 d . . . O04W O 0.3958(4) 0.8258(5) 0.5670(3) 0.0506(18) Uani 1 1 d . . . H041 H 0.4224 0.8174 0.5354 0.076 Uiso 1 1 d . . . H042 H 0.3490 0.8228 0.5604 0.076 Uiso 1 1 d . . . O05W O 0.3501(4) 0.3417(4) 0.4662(3) 0.0508(18) Uani 1 1 d . . . H051 H 0.3737 0.3466 0.4957 0.076 Uiso 1 1 d . . . H052 H 0.3262 0.3894 0.4457 0.076 Uiso 1 1 d . . . O06W O 0.5859(4) 0.0508(5) 0.0053(3) 0.057(2) Uani 1 1 d . . . H061 H 0.6136 0.0826 -0.0022 0.086 Uiso 1 1 d . . . H062 H 0.6044 0.0149 0.0364 0.086 Uiso 1 1 d . . . O07W O -0.2549(5) 0.6670(5) 0.3856(4) 0.073(2) Uani 1 1 d . . . H071 H -0.2558 0.6820 0.4183 0.110 Uiso 1 1 d . . . H072 H -0.2163 0.6720 0.3622 0.110 Uiso 1 1 d . . . O08W O 0.5328(7) 0.7612(6) 0.2469(4) 0.092(3) Uani 1 1 d . . . H081 H 0.5145 0.7744 0.2798 0.138 Uiso 1 1 d . . . H082 H 0.5682 0.7840 0.2355 0.138 Uiso 1 1 d . . . O09W O 0.3087(5) 0.9620(6) -0.1146(4) 0.077(3) Uani 1 1 d . . . H091 H 0.2914 0.9273 -0.0922 0.115 Uiso 1 1 d . . . H092 H 0.2644 1.0035 -0.1242 0.115 Uiso 1 1 d . . . O10W O -0.0648(6) 0.3015(6) 0.2429(4) 0.080(3) Uani 1 1 d . . . H101 H -0.0565 0.2784 0.2132 0.120 Uiso 1 1 d . . . H102 H -0.0516 0.3439 0.2321 0.120 Uiso 1 1 d . . . O11W O -0.1891(5) 0.9954(5) 0.4077(4) 0.081(3) Uani 1 1 d . . . H111 H -0.2095 1.0471 0.4055 0.122 Uiso 1 1 d . . . H112 H -0.2029 0.9739 0.4411 0.122 Uiso 1 1 d . . . O12W O 0.2478(6) 0.6903(8) -0.1180(4) 0.100(4) Uani 1 1 d . . . H121 H 0.2430 0.6511 -0.0919 0.149 Uiso 1 1 d . . . H122 H 0.2582 0.7228 -0.0999 0.149 Uiso 1 1 d . . . O13W O 0.2624(6) 0.7453(6) 0.1637(4) 0.090(3) Uani 1 1 d . . . H131 H 0.2736 0.7670 0.1296 0.134 Uiso 1 1 d . . . H132 H 0.2276 0.7829 0.1795 0.134 Uiso 1 1 d . . . O14W O -0.1269(6) 0.6802(7) 0.3088(6) 0.106(4) Uani 1 1 d . . . H141 H -0.1732 0.7084 0.2909 0.159 Uiso 1 1 d . . . H142 H -0.0933 0.6686 0.2806 0.159 Uiso 1 1 d . . . O15W O -0.0888(5) 1.0289(7) 0.1587(4) 0.091(3) Uani 1 1 d . . . H151 H -0.0602 0.9787 0.1584 0.136 Uiso 1 1 d . . . H152 H -0.1407 1.0419 0.1525 0.136 Uiso 1 1 d . . . O16W O 0.5303(6) 0.0497(6) 0.1476(5) 0.082(3) Uani 1 1 d . . . H161 H 0.5011 0.0932 0.1598 0.123 Uiso 1 1 d . . . H162 H 0.5782 0.0538 0.1440 0.123 Uiso 1 1 d . . . O17W O 0.2002(6) 0.3113(9) 0.3191(4) 0.113(4) Uani 1 1 d . . . H171 H 0.2498 0.2850 0.3098 0.169 Uiso 1 1 d . . . H172 H 0.1918 0.3502 0.3376 0.169 Uiso 1 1 d . . . O18W O -0.2497(8) 0.8903(6) 0.3762(5) 0.107(4) Uani 1 1 d . . . H181 H -0.2048 0.8504 0.3880 0.160 Uiso 1 1 d . . . H182 H -0.2540 0.8967 0.3390 0.160 Uiso 1 1 d . . . O19W O -0.0397(8) -0.0308(8) 0.3482(6) 0.132(5) Uani 1 1 d . . . H191 H 0.0024 -0.0672 0.3368 0.198 Uiso 1 1 d . . . H192 H -0.0616 -0.0564 0.3753 0.198 Uiso 1 1 d . . . O20W O 0.4553(6) 1.2811(10) 0.3851(4) 0.145(6) Uani 1 1 d . . . H201 H 0.4111 1.2972 0.4048 0.218 Uiso 1 1 d . . . H202 H 0.5012 1.2462 0.4003 0.218 Uiso 1 1 d . . . O21W O -0.0234(8) 0.5744(9) 0.2400(5) 0.133(5) Uani 1 1 d . . . H211 H -0.0027 0.6119 0.2308 0.200 Uiso 1 1 d . . . H212 H 0.0086 0.5371 0.2662 0.200 Uiso 1 1 d . . . O22W O -0.0926(10) 0.8088(9) 0.0681(7) 0.059(4) Uiso 0.50 1 d P . . O23W O 0.4578(13) 1.0417(13) 0.6442(9) 0.091(6) Uiso 0.50 1 d P . . O24W O 0.352(2) 1.134(2) 0.7065(16) 0.078(10) Uiso 0.25 1 d P . . O25W O 0.0542(12) 0.6748(12) 0.1720(9) 0.079(5) Uiso 0.50 1 d P E 1 O26W O -0.119(2) 0.886(2) 0.1679(16) 0.180(13) Uiso 0.50 1 d P F 1 O27W O 0.0390(12) 0.4002(12) 0.2640(9) 0.078(5) Uiso 0.50 1 d P G 1 O28W O 0.2151(14) 0.1625(14) -0.2547(10) 0.099(6) Uiso 0.50 1 d P H 1 O29W O -0.0458(13) 0.4745(13) 0.2238(9) 0.094(6) Uiso 0.50 1 d P I 2 O30W O 0.0415(15) 0.3423(16) 0.2898(11) 0.105(7) Uiso 0.50 1 d P J 2 O31W O 0.1463(18) 0.1547(18) -0.2737(13) 0.136(9) Uiso 0.50 1 d P K 2 O33W O 0.010(3) 0.687(3) 0.1320(19) 0.092(12) Uiso 0.25 1 d P L 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 O1 0.031(3) 0.029(3) 0.033(3) -0.011(3) 0.000(3) -0.013(3) C11 0.021(4) 0.020(4) 0.023(4) -0.005(3) 0.002(3) -0.005(3) C12 0.013(4) 0.027(4) 0.036(5) -0.009(4) -0.003(3) 0.002(3) C13 0.017(4) 0.034(4) 0.028(4) -0.011(4) -0.002(3) -0.010(3) C14 0.017(4) 0.024(4) 0.037(5) -0.007(4) -0.005(3) -0.006(3) C15 0.016(4) 0.038(5) 0.029(5) -0.010(4) -0.002(3) -0.004(4) C16 0.015(4) 0.030(4) 0.023(4) -0.008(3) 0.000(3) -0.004(3) S1 0.0281(11) 0.0400(13) 0.0323(12) -0.0047(10) -0.0032(9) -0.0177(10) O11 0.034(3) 0.048(4) 0.033(3) -0.002(3) -0.002(3) -0.011(3) O12 0.030(3) 0.047(4) 0.069(5) 0.007(4) -0.014(3) -0.016(3) O13 0.073(5) 0.054(4) 0.052(4) -0.025(4) -0.003(4) -0.036(4) C1 0.026(4) 0.034(5) 0.025(4) -0.017(4) 0.008(3) -0.015(4) O2 0.025(3) 0.024(3) 0.030(3) -0.002(2) -0.009(2) -0.007(2) C21 0.030(4) 0.027(4) 0.026(4) -0.012(4) -0.003(3) -0.012(4) C22 0.028(4) 0.030(4) 0.017(4) -0.003(3) -0.004(3) -0.013(4) C23 0.025(4) 0.031(4) 0.024(4) -0.006(4) -0.006(3) -0.008(4) C24 0.032(4) 0.030(4) 0.023(4) -0.014(3) -0.002(3) -0.014(4) C25 0.028(4) 0.037(5) 0.024(4) -0.023(4) 0.008(3) -0.016(4) C26 0.027(4) 0.035(5) 0.017(4) -0.019(3) 0.002(3) -0.015(4) S2 0.0464(14) 0.0352(12) 0.0287(12) -0.0027(10) -0.0048(10) -0.0163(11) O21 0.053(5) 0.048(5) 0.091(6) 0.001(4) -0.009(4) -0.013(4) O22 0.192(11) 0.058(6) 0.033(4) -0.002(4) -0.029(6) -0.022(6) O23 0.094(7) 0.044(5) 0.146(9) 0.035(5) -0.054(6) -0.045(5) C2 0.028(4) 0.027(4) 0.028(4) -0.002(3) -0.007(3) -0.015(4) O3 0.021(3) 0.029(3) 0.022(3) -0.006(2) -0.005(2) 0.000(2) C31 0.016(4) 0.028(4) 0.029(4) -0.002(3) -0.004(3) -0.009(3) C32 0.027(4) 0.034(4) 0.014(4) -0.003(3) 0.003(3) -0.014(4) C33 0.024(4) 0.045(5) 0.025(4) -0.007(4) 0.001(3) -0.018(4) C34 0.027(4) 0.042(5) 0.021(4) -0.012(4) 0.006(3) -0.022(4) C35 0.024(4) 0.032(5) 0.036(5) -0.011(4) -0.008(4) -0.011(4) C36 0.016(4) 0.038(5) 0.026(4) -0.009(4) -0.002(3) -0.013(3) S3 0.0201(10) 0.0478(14) 0.0418(13) -0.0196(11) -0.0011(9) -0.0061(10) O31 0.038(4) 0.063(5) 0.040(4) -0.007(3) 0.001(3) 0.006(3) O32 0.036(4) 0.058(5) 0.085(6) -0.041(4) -0.005(4) -0.012(3) O33 0.030(3) 0.062(4) 0.046(4) -0.019(3) 0.002(3) -0.018(3) C3 0.034(5) 0.049(6) 0.013(4) -0.004(4) -0.001(3) -0.010(4) O4 0.028(3) 0.039(4) 0.030(3) 0.001(3) 0.000(3) -0.008(3) C41 0.028(4) 0.040(5) 0.019(4) -0.004(4) -0.008(3) -0.007(4) C42 0.025(4) 0.041(5) 0.021(4) -0.005(4) 0.003(3) -0.009(4) C43 0.036(5) 0.050(6) 0.032(5) -0.022(4) 0.012(4) -0.028(4) C44 0.033(5) 0.048(5) 0.027(5) -0.019(4) 0.005(4) -0.017(4) C45 0.014(4) 0.052(6) 0.024(4) -0.018(4) -0.003(3) -0.003(4) C46 0.034(5) 0.057(6) 0.014(4) -0.007(4) 0.005(3) -0.023(4) S4 0.0431(15) 0.0630(18) 0.0610(18) -0.0409(15) 0.0119(13) -0.0132(13) C4 0.024(4) 0.038(5) 0.025(4) -0.006(4) -0.005(3) -0.009(4) O5 0.029(3) 0.029(3) 0.042(4) -0.006(3) -0.015(3) -0.008(3) C51 0.023(4) 0.030(5) 0.033(5) -0.012(4) -0.004(4) 0.001(4) C52 0.018(4) 0.022(4) 0.026(4) -0.002(3) -0.004(3) 0.002(3) C53 0.018(4) 0.030(4) 0.029(4) -0.011(4) -0.006(3) -0.003(3) C54 0.019(4) 0.044(5) 0.028(4) -0.016(4) 0.004(3) -0.014(4) C55 0.019(4) 0.050(6) 0.023(4) -0.008(4) 0.000(3) -0.006(4) C56 0.022(4) 0.032(5) 0.027(4) -0.018(4) 0.004(3) 0.001(4) S5 0.0309(11) 0.0465(13) 0.0297(12) -0.0046(10) -0.0019(9) -0.0204(10) O51 0.059(4) 0.059(4) 0.023(3) -0.003(3) 0.000(3) -0.021(4) O52 0.055(4) 0.057(4) 0.044(4) -0.019(3) 0.013(3) -0.024(4) O53 0.032(4) 0.070(5) 0.060(5) -0.004(4) -0.001(3) -0.026(4) C5 0.023(4) 0.026(4) 0.039(5) -0.007(4) -0.011(4) -0.010(3) O6 0.040(3) 0.032(3) 0.035(3) -0.009(3) -0.003(3) -0.008(3) C61 0.041(5) 0.032(5) 0.023(4) -0.002(4) -0.014(4) -0.013(4) C62 0.043(5) 0.036(5) 0.018(4) -0.003(4) -0.005(4) -0.018(4) C63 0.034(5) 0.058(6) 0.014(4) -0.004(4) -0.002(3) -0.021(4) C64 0.028(4) 0.035(5) 0.027(4) -0.009(4) -0.005(4) -0.010(4) C65 0.033(5) 0.034(5) 0.024(4) 0.001(4) -0.003(4) -0.018(4) C66 0.026(4) 0.028(4) 0.022(4) -0.003(3) -0.009(3) -0.007(4) S6 0.0286(11) 0.0381(13) 0.0374(13) -0.0157(10) -0.0027(9) -0.0038(10) O61 0.044(4) 0.039(4) 0.063(5) -0.019(3) -0.004(3) -0.016(3) O62 0.041(4) 0.039(4) 0.048(4) -0.008(3) -0.014(3) 0.001(3) O63 0.057(4) 0.063(5) 0.032(4) -0.019(3) 0.007(3) -0.011(4) C6 0.027(4) 0.039(5) 0.027(4) 0.005(4) 0.002(4) -0.016(4) O7 0.030(3) 0.039(3) 0.036(3) -0.006(3) -0.011(3) -0.013(3) C71 0.037(5) 0.032(5) 0.024(4) -0.005(4) 0.003(4) -0.025(4) C72 0.041(5) 0.034(5) 0.041(5) -0.001(4) -0.006(4) -0.028(4) C73 0.031(5) 0.037(5) 0.024(4) 0.000(4) -0.002(4) -0.027(4) C74 0.036(5) 0.026(4) 0.035(5) 0.007(4) -0.003(4) -0.018(4) C75 0.043(5) 0.040(5) 0.027(4) -0.015(4) 0.009(4) -0.028(4) C76 0.029(4) 0.033(5) 0.027(4) 0.009(4) -0.009(4) -0.022(4) S7 0.0314(12) 0.0402(13) 0.0359(12) -0.0001(10) -0.0036(10) -0.0154(10) O71 0.040(4) 0.054(4) 0.047(4) -0.001(3) -0.006(3) -0.004(3) O72 0.035(4) 0.063(5) 0.040(4) -0.007(3) -0.002(3) -0.019(3) O73 0.038(4) 0.054(4) 0.051(4) 0.002(3) -0.004(3) -0.016(3) C7 0.037(5) 0.029(4) 0.024(4) -0.004(4) -0.013(4) -0.015(4) O8 0.038(3) 0.032(3) 0.025(3) -0.006(3) -0.008(3) -0.005(3) C81 0.039(5) 0.021(4) 0.016(4) -0.004(3) -0.009(3) -0.004(4) C82 0.028(4) 0.035(5) 0.020(4) -0.021(4) 0.003(3) -0.015(4) C83 0.028(4) 0.039(5) 0.021(4) -0.017(4) 0.010(3) -0.007(4) C84 0.041(5) 0.027(4) 0.019(4) 0.005(3) 0.001(4) -0.013(4) C85 0.030(5) 0.044(5) 0.026(4) -0.007(4) -0.005(4) -0.016(4) C86 0.035(5) 0.031(5) 0.020(4) -0.008(3) -0.004(3) -0.014(4) S8 0.0462(15) 0.0364(13) 0.0467(15) 0.0083(11) 0.0068(12) -0.0109(11) C8 0.033(5) 0.036(5) 0.022(4) -0.007(4) -0.001(4) -0.014(4) C11A 0.034(5) 0.028(5) 0.038(5) -0.008(4) -0.002(4) -0.010(4) C12A 0.027(5) 0.040(5) 0.043(5) -0.014(4) 0.010(4) -0.013(4) C13A 0.030(5) 0.037(5) 0.041(5) -0.008(4) -0.007(4) -0.012(4) N14A 0.031(4) 0.041(4) 0.037(4) -0.012(4) 0.002(3) -0.014(3) C15A 0.029(5) 0.039(5) 0.045(6) -0.010(4) -0.008(4) -0.008(4) C16A 0.027(4) 0.043(5) 0.035(5) -0.015(4) 0.002(4) -0.011(4) C21A 0.024(4) 0.048(6) 0.041(5) -0.009(4) 0.002(4) -0.009(4) C22A 0.046(6) 0.059(7) 0.047(6) -0.019(5) 0.007(5) -0.028(5) C23A 0.041(6) 0.068(7) 0.047(6) -0.021(6) -0.003(5) -0.003(5) C24A 0.050(6) 0.063(7) 0.046(6) -0.013(6) 0.011(5) -0.021(6) N25A 0.062(6) 0.068(6) 0.053(6) -0.008(5) 0.026(5) -0.035(5) C26A 0.054(6) 0.049(6) 0.049(6) -0.008(5) 0.009(5) -0.020(5) C31A 0.025(4) 0.036(5) 0.050(6) -0.011(4) -0.006(4) -0.010(4) C32A 0.037(5) 0.034(5) 0.056(6) -0.017(5) -0.010(5) -0.004(4) N33A 0.047(6) 0.070(7) 0.077(7) -0.036(6) -0.012(5) -0.002(5) C34A 0.031(6) 0.042(6) 0.106(11) -0.031(7) -0.011(6) -0.004(5) C35A 0.032(5) 0.041(6) 0.108(11) -0.027(6) -0.005(6) -0.017(5) C36A 0.028(5) 0.049(6) 0.062(7) -0.018(5) 0.004(5) -0.006(5) C41A 0.032(5) 0.039(5) 0.033(5) -0.005(4) 0.007(4) -0.019(4) C42A 0.036(5) 0.031(5) 0.051(6) -0.019(4) 0.017(4) -0.015(4) N43A 0.032(4) 0.031(4) 0.043(5) -0.001(3) 0.009(3) -0.009(3) C44A 0.035(5) 0.027(5) 0.032(5) 0.004(4) 0.002(4) -0.015(4) C45A 0.036(5) 0.026(4) 0.023(4) -0.003(3) -0.004(4) -0.011(4) C46A 0.033(5) 0.028(4) 0.023(4) -0.004(3) -0.007(4) -0.008(4) C11B 0.029(5) 0.028(5) 0.039(5) -0.005(4) 0.004(4) -0.005(4) C12B 0.041(5) 0.039(5) 0.029(5) -0.005(4) 0.005(4) -0.020(4) C13B 0.032(5) 0.036(5) 0.038(5) -0.016(4) 0.000(4) -0.009(4) N14B 0.040(4) 0.030(4) 0.034(4) -0.003(3) -0.007(3) -0.010(3) C15B 0.039(5) 0.031(5) 0.029(5) -0.009(4) 0.003(4) -0.009(4) C16B 0.041(5) 0.034(5) 0.042(5) -0.015(4) -0.008(4) -0.018(4) C21B 0.038(5) 0.033(5) 0.030(5) -0.011(4) 0.009(4) -0.016(4) C22B 0.039(5) 0.044(6) 0.038(5) -0.012(4) 0.002(4) -0.016(5) C23B 0.050(6) 0.042(6) 0.038(5) -0.010(5) -0.004(5) -0.017(5) C24B 0.054(7) 0.054(7) 0.061(7) -0.019(6) -0.010(6) -0.025(6) N25B 0.075(7) 0.069(7) 0.075(7) -0.031(6) 0.016(6) -0.044(6) C26B 0.056(6) 0.043(6) 0.048(6) -0.020(5) -0.001(5) -0.025(5) C31B 0.046(5) 0.026(5) 0.034(5) 0.001(4) -0.001(4) -0.010(4) C32B 0.058(6) 0.033(5) 0.030(5) -0.004(4) -0.005(4) -0.022(5) C33B 0.064(7) 0.043(6) 0.042(6) -0.016(5) 0.011(5) -0.020(5) C34B 0.076(7) 0.026(5) 0.035(5) -0.002(4) 0.001(5) -0.021(5) N35B 0.055(5) 0.051(5) 0.035(5) -0.001(4) 0.010(4) -0.028(4) C36B 0.049(6) 0.053(6) 0.033(5) -0.012(5) 0.005(4) -0.023(5) C41B 0.029(4) 0.033(5) 0.032(5) -0.011(4) 0.005(4) -0.014(4) C42B 0.026(4) 0.035(5) 0.023(4) -0.008(4) -0.004(3) -0.011(4) C43B 0.044(5) 0.026(4) 0.022(4) 0.000(4) -0.002(4) -0.012(4) C44B 0.037(5) 0.035(5) 0.022(4) -0.002(4) -0.004(4) -0.019(4) N45B 0.027(4) 0.045(5) 0.039(4) -0.003(4) 0.006(3) -0.016(4) C46B 0.056(6) 0.032(5) 0.033(5) -0.011(4) 0.006(4) -0.022(5) C11C 0.077(8) 0.058(7) 0.026(5) -0.007(5) -0.013(5) -0.033(6) C12C 0.070(8) 0.052(7) 0.036(5) -0.009(5) -0.005(5) -0.032(6) C13C 0.080(9) 0.047(6) 0.037(6) -0.010(5) -0.002(6) -0.021(6) C14C 0.051(6) 0.062(7) 0.030(5) -0.008(5) -0.014(5) -0.016(5) C15C 0.060(7) 0.057(7) 0.026(5) 0.003(5) -0.013(5) -0.016(6) N16C 0.065(6) 0.058(5) 0.027(4) -0.009(4) -0.005(4) -0.028(5) C21C 0.076(9) 0.065(8) 0.054(7) -0.014(6) -0.029(7) -0.023(7) C22C 0.093(10) 0.067(9) 0.056(8) -0.011(7) -0.022(7) -0.026(8) C23C 0.157(17) 0.088(12) 0.064(10) -0.013(8) -0.021(11) -0.062(12) C24C 0.20(2) 0.083(13) 0.090(13) -0.025(11) -0.025(14) -0.059(15) N25C 0.125(13) 0.086(11) 0.114(12) -0.044(10) -0.023(10) -0.012(10) C26C 0.126(15) 0.102(13) 0.072(10) -0.033(9) -0.022(10) -0.026(11) C31C 0.063(7) 0.051(6) 0.024(5) -0.001(4) -0.011(5) -0.025(5) C32C 0.057(6) 0.054(7) 0.028(5) -0.008(5) -0.006(5) -0.013(5) C33C 0.073(8) 0.073(8) 0.030(5) -0.006(5) 0.000(5) -0.035(7) C34C 0.074(9) 0.090(10) 0.032(6) 0.001(6) -0.013(6) -0.038(8) N35C 0.062(7) 0.145(13) 0.031(5) 0.009(7) -0.017(5) -0.017(8) C36C 0.041(6) 0.063(7) 0.019(4) 0.003(4) -0.016(4) -0.007(5) C41C 0.087(8) 0.052(6) 0.027(5) -0.023(5) -0.001(5) -0.042(6) C42C 0.073(8) 0.043(6) 0.032(5) -0.012(5) -0.008(5) -0.019(6) N43C 0.129(11) 0.058(7) 0.041(6) -0.025(5) -0.012(7) -0.012(7) C44C 0.078(9) 0.080(10) 0.048(7) -0.049(7) -0.006(7) -0.012(8) C45C 0.069(8) 0.065(8) 0.045(6) -0.033(6) 0.002(6) -0.039(7) C46C 0.079(8) 0.048(6) 0.031(5) -0.016(5) -0.003(5) -0.036(6) O01W 0.033(3) 0.046(4) 0.050(4) -0.013(3) -0.007(3) -0.013(3) O02W 0.067(5) 0.053(5) 0.055(5) -0.010(4) 0.010(4) -0.013(4) O03W 0.040(4) 0.063(5) 0.069(5) -0.025(4) 0.021(4) -0.023(4) O04W 0.041(4) 0.063(5) 0.052(4) -0.019(4) 0.009(3) -0.021(4) O05W 0.046(4) 0.036(4) 0.070(5) 0.010(3) -0.026(4) -0.021(3) O06W 0.048(4) 0.057(5) 0.063(5) -0.028(4) 0.005(4) -0.008(4) O07W 0.067(5) 0.071(6) 0.077(6) -0.024(5) 0.018(5) -0.018(5) O08W 0.133(9) 0.080(6) 0.073(6) -0.039(5) 0.049(6) -0.044(6) O09W 0.060(5) 0.075(6) 0.089(7) -0.001(5) 0.007(5) -0.025(5) O10W 0.082(6) 0.104(7) 0.046(5) -0.024(5) 0.004(4) -0.018(5) O11W 0.068(6) 0.050(5) 0.103(7) 0.004(5) 0.022(5) -0.008(4) O12W 0.097(7) 0.184(12) 0.055(5) -0.031(6) 0.018(5) -0.092(8) O13W 0.085(6) 0.098(7) 0.043(5) 0.003(5) 0.015(5) 0.005(5) O14W 0.079(7) 0.115(9) 0.137(10) -0.041(8) 0.004(7) -0.043(7) O15W 0.039(5) 0.134(9) 0.079(6) -0.041(6) 0.005(4) 0.002(5) O16W 0.083(6) 0.074(6) 0.110(8) -0.046(6) 0.048(6) -0.044(5) O17W 0.076(7) 0.224(14) 0.054(6) -0.037(7) 0.009(5) -0.068(8) O18W 0.144(10) 0.069(6) 0.089(8) -0.001(6) -0.009(7) -0.023(7) O19W 0.145(10) 0.122(9) 0.176(12) -0.080(9) 0.118(10) -0.095(9) O20W 0.063(6) 0.262(17) 0.052(6) -0.028(8) 0.001(5) 0.010(8) O21W 0.118(10) 0.160(12) 0.067(7) -0.014(7) 0.004(7) 0.010(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C11 1.359(9) . ? C11 C16 1.386(11) . ? C11 C12 1.414(11) . ? C12 C13 1.399(11) . ? C12 C1 1.493(11) . ? C13 C14 1.389(11) . ? C14 C15 1.380(12) . ? C14 S1 1.773(8) . ? C15 C16 1.399(11) . ? C16 C4 1.532(11) . ? S1 O11 1.447(6) . ? S1 O12 1.463(7) . ? S1 O13 1.468(7) . ? C1 C26 1.517(11) . ? O2 C21 1.361(10) . ? C21 C22 1.401(11) . ? C21 C26 1.447(11) . ? C22 C23 1.384(11) . ? C22 C2 1.478(11) . ? C23 C24 1.382(11) . ? C24 C25 1.402(11) . ? C24 S2 1.770(9) . ? C25 C26 1.372(12) . ? S2 O23 1.379(8) . ? S2 O21 1.443(8) . ? S2 O22 1.459(8) . ? C2 C36 1.531(11) . ? O3 C31 1.375(9) . ? C31 C36 1.408(11) . ? C31 C32 1.409(11) . ? C32 C33 1.400(12) . ? C32 C3 1.494(11) . ? C33 C34 1.394(11) . ? C34 C35 1.385(11) . ? C34 S3 1.768(9) . ? C35 C36 1.384(11) . ? S3 O33 1.444(7) . ? S3 O31 1.454(7) . ? S3 O32 1.454(7) . ? C3 C46 1.512(12) . ? O4 C41 1.375(10) . ? C41 C46 1.377(12) . ? C41 C42 1.413(12) . ? C42 C43 1.403(12) . ? C42 C4 1.510(11) . ? C43 C44 1.391(12) . ? C44 C45 1.363(12) . ? C44 S4 1.773(9) . ? C45 C46 1.419(13) . ? S4 O42' 1.27(2) . ? S4 O42 1.378(14) . ? S4 O41' 1.47(3) . ? S4 O43' 1.47(3) . ? S4 O43 1.487(13) . ? S4 O41 1.576(14) . ? O5 C51 1.359(10) . ? C51 C52 1.394(11) . ? C51 C56 1.406(12) . ? C52 C53 1.398(11) . ? C52 C5 1.493(11) . ? C53 C54 1.394(12) . ? C54 C55 1.361(11) . ? C54 S5 1.783(9) . ? C55 C56 1.387(12) . ? C56 C8 1.523(11) . ? S5 O52 1.428(7) . ? S5 O51 1.452(7) . ? S5 O53 1.472(7) . ? C5 C66 1.509(11) . ? O6 C61 1.386(10) . ? C61 C62 1.388(13) . ? C61 C66 1.403(12) . ? C62 C63 1.393(13) . ? C62 C6 1.521(12) . ? C63 C64 1.418(12) . ? C64 C65 1.381(12) . ? C64 S6 1.763(9) . ? C65 C66 1.386(12) . ? S6 O62 1.441(7) . ? S6 O63 1.443(7) . ? S6 O61 1.460(7) . ? C6 C76 1.508(11) . ? O7 C71 1.373(10) . ? C71 C72 1.388(12) . ? C71 C76 1.425(12) . ? C72 C73 1.388(13) . ? C72 C7 1.513(12) . ? C73 C74 1.348(12) . ? C74 C75 1.420(12) . ? C74 S7 1.785(9) . ? C75 C76 1.371(12) . ? S7 O71 1.447(7) . ? S7 O72 1.454(7) . ? S7 O73 1.478(8) . ? C7 C86 1.518(12) . ? O8 C81 1.387(10) . ? C81 C82 1.377(12) . ? C81 C86 1.379(12) . ? C82 C83 1.400(12) . ? C82 C8 1.546(11) . ? C83 C84 1.368(12) . ? C84 C85 1.403(12) . ? C84 S8 1.761(8) . ? C85 C86 1.377(12) . ? S8 O82' 1.24(3) . ? S8 O82 1.347(12) . ? S8 O81' 1.47(2) . ? S8 O81 1.494(11) . ? S8 O83' 1.54(3) . ? S8 O83 1.544(12) . ? C11A C12A 1.367(12) . ? C11A C16A 1.400(12) . ? C11A C41A 1.466(12) . ? C12A C13A 1.395(12) . ? C13A N14A 1.348(11) . ? C13A C21A 1.481(13) . ? N14A C15A 1.341(12) . ? C15A C16A 1.380(13) . ? C15A C31A 1.481(13) . ? C21A C26A 1.359(14) . ? C21A C22A 1.388(13) . ? C22A C23A 1.384(14) . ? C23A C24A 1.336(15) . ? C24A N25A 1.313(14) . ? N25A C26A 1.360(13) . ? C31A C32A 1.371(14) . ? C31A C36A 1.396(14) . ? C32A N33A 1.343(13) . ? N33A C34A 1.335(16) . ? C34A C35A 1.377(18) . ? C35A C36A 1.357(14) . ? C41A C42A 1.362(12) . ? C41A C46A 1.394(12) . ? C42A N43A 1.352(11) . ? N43A C44A 1.344(11) . ? C44A C45A 1.396(12) . ? C45A C46A 1.378(12) . ? C11B C12B 1.374(13) . ? C11B C16B 1.376(13) . ? C11B C41B 1.499(12) . ? C12B C13B 1.415(12) . ? C13B N14B 1.327(11) . ? C13B C21B 1.491(12) . ? N14B C15B 1.335(11) . ? C15B C16B 1.392(13) . ? C15B C31B 1.486(12) . ? C21B C22B 1.383(13) . ? C21B C26B 1.390(13) . ? C22B C23B 1.402(13) . ? C23B C24B 1.305(15) . ? C24B N25B 1.353(15) . ? N25B C26B 1.363(13) . ? C31B C36B 1.377(13) . ? C31B C32B 1.408(13) . ? C32B C33B 1.391(13) . ? C33B C34B 1.332(15) . ? C34B N35B 1.352(13) . ? N35B C36B 1.341(12) . ? C41B C46B 1.383(12) . ? C41B C42B 1.397(12) . ? C42B C43B 1.375(12) . ? C43B C44B 1.377(12) . ? C44B N45B 1.323(11) . ? N45B C46B 1.347(11) . ? C11C N16C 1.308(13) . ? C11C C12C 1.403(15) . ? C11C C41C 1.511(16) . ? C12C C13C 1.385(16) . ? C13C C14C 1.382(15) . ? C13C C21C 1.464(16) . ? C14C C15C 1.344(15) . ? C15C N16C 1.355(14) . ? C15C C31C 1.491(15) . ? C21C C26C 1.37(2) . ? C21C C22C 1.397(18) . ? C22C C23C 1.37(2) . ? C23C C24C 1.43(3) . ? C24C N25C 1.26(2) . ? N25C C26C 1.37(2) . ? C31C C32C 1.350(15) . ? C31C C36C 1.387(14) . ? C32C C33C 1.371(15) . ? C33C C34C 1.332(17) . ? C34C N35C 1.325(18) . ? N35C C36C 1.371(17) . ? C41C C46C 1.395(14) . ? C41C C42C 1.397(15) . ? C42C N43C 1.334(16) . ? N43C C44C 1.380(17) . ? C44C C45C 1.365(18) . ? C45C C46C 1.340(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C11 C16 123.3(7) . . ? O1 C11 C12 114.6(7) . . ? C16 C11 C12 122.0(7) . . ? C13 C12 C11 118.4(7) . . ? C13 C12 C1 122.6(7) . . ? C11 C12 C1 119.0(7) . . ? C14 C13 C12 119.7(8) . . ? C15 C14 C13 121.0(7) . . ? C15 C14 S1 118.6(6) . . ? C13 C14 S1 120.4(6) . . ? C14 C15 C16 120.9(7) . . ? C11 C16 C15 118.0(7) . . ? C11 C16 C4 121.4(7) . . ? C15 C16 C4 120.6(7) . . ? O11 S1 O12 113.7(4) . . ? O11 S1 O13 111.6(4) . . ? O12 S1 O13 110.7(4) . . ? O11 S1 C14 107.8(4) . . ? O12 S1 C14 106.8(4) . . ? O13 S1 C14 105.8(4) . . ? C12 C1 C26 111.7(6) . . ? O2 C21 C22 115.1(7) . . ? O2 C21 C26 124.1(7) . . ? C22 C21 C26 120.8(7) . . ? C23 C22 C21 119.2(7) . . ? C23 C22 C2 120.1(7) . . ? C21 C22 C2 120.7(7) . . ? C24 C23 C22 120.8(8) . . ? C23 C24 C25 120.0(8) . . ? C23 C24 S2 120.5(6) . . ? C25 C24 S2 119.3(6) . . ? C26 C25 C24 121.9(8) . . ? C25 C26 C21 117.1(7) . . ? C25 C26 C1 120.4(7) . . ? C21 C26 C1 122.5(7) . . ? O23 S2 O21 114.3(6) . . ? O23 S2 O22 116.4(7) . . ? O21 S2 O22 106.5(6) . . ? O23 S2 C24 109.3(4) . . ? O21 S2 C24 105.7(4) . . ? O22 S2 C24 103.6(4) . . ? C22 C2 C36 111.2(6) . . ? O3 C31 C36 123.0(7) . . ? O3 C31 C32 115.1(7) . . ? C36 C31 C32 121.9(7) . . ? C33 C32 C31 117.4(7) . . ? C33 C32 C3 121.0(7) . . ? C31 C32 C3 121.6(7) . . ? C34 C33 C32 121.0(8) . . ? C35 C34 C33 120.3(8) . . ? C35 C34 S3 120.5(6) . . ? C33 C34 S3 119.2(6) . . ? C36 C35 C34 120.8(8) . . ? C35 C36 C31 118.6(7) . . ? C35 C36 C2 121.2(7) . . ? C31 C36 C2 120.0(7) . . ? O33 S3 O31 113.2(4) . . ? O33 S3 O32 109.8(4) . . ? O31 S3 O32 113.8(5) . . ? O33 S3 C34 106.8(4) . . ? O31 S3 C34 107.7(4) . . ? O32 S3 C34 105.0(4) . . ? C32 C3 C46 112.1(7) . . ? O4 C41 C46 121.1(8) . . ? O4 C41 C42 116.1(7) . . ? C46 C41 C42 122.8(8) . . ? C43 C42 C41 117.1(7) . . ? C43 C42 C4 120.2(8) . . ? C41 C42 C4 122.7(8) . . ? C44 C43 C42 120.6(8) . . ? C45 C44 C43 121.1(8) . . ? C45 C44 S4 120.2(7) . . ? C43 C44 S4 118.7(7) . . ? C44 C45 C46 120.4(8) . . ? C41 C46 C45 118.0(8) . . ? C41 C46 C3 123.9(8) . . ? C45 C46 C3 118.1(8) . . ? O42' S4 O42 135.9(11) . . ? O42' S4 O41' 129.7(15) . . ? O42 S4 O41' 59.8(12) . . ? O42' S4 O43' 120.2(15) . . ? O42 S4 O43' 29.0(11) . . ? O41' S4 O43' 88.6(15) . . ? O42' S4 O43 76.7(11) . . ? O42 S4 O43 109.0(8) . . ? O41' S4 O43 55.7(12) . . ? O43' S4 O43 135.2(13) . . ? O42' S4 O41 32.3(9) . . ? O42 S4 O41 113.9(8) . . ? O41' S4 O41 149.9(12) . . ? O43' S4 O41 90.5(12) . . ? O43 S4 O41 107.2(7) . . ? O42' S4 C44 109.6(9) . . ? O42 S4 C44 109.2(7) . . ? O41' S4 C44 101.1(11) . . ? O43' S4 C44 103.3(12) . . ? O43 S4 C44 109.0(6) . . ? O41 S4 C44 108.4(6) . . ? C42 C4 C16 110.8(7) . . ? O5 C51 C52 120.0(8) . . ? O5 C51 C56 118.1(7) . . ? C52 C51 C56 121.9(8) . . ? C51 C52 C53 116.2(7) . . ? C51 C52 C5 122.7(7) . . ? C53 C52 C5 120.9(7) . . ? C54 C53 C52 121.8(7) . . ? C55 C54 C53 121.0(8) . . ? C55 C54 S5 120.7(7) . . ? C53 C54 S5 118.2(6) . . ? C54 C55 C56 119.2(8) . . ? C55 C56 C51 119.8(7) . . ? C55 C56 C8 120.5(8) . . ? C51 C56 C8 119.7(8) . . ? O52 S5 O51 115.1(4) . . ? O52 S5 O53 111.0(4) . . ? O51 S5 O53 112.1(4) . . ? O52 S5 C54 105.7(4) . . ? O51 S5 C54 106.0(4) . . ? O53 S5 C54 106.1(4) . . ? C52 C5 C66 111.0(6) . . ? O6 C61 C62 122.5(8) . . ? O6 C61 C66 115.3(8) . . ? C62 C61 C66 122.2(8) . . ? C61 C62 C63 117.9(8) . . ? C61 C62 C6 123.1(8) . . ? C63 C62 C6 119.0(8) . . ? C62 C63 C64 121.2(8) . . ? C65 C64 C63 118.8(8) . . ? C65 C64 S6 120.9(6) . . ? C63 C64 S6 120.2(7) . . ? C64 C65 C66 121.3(8) . . ? C65 C66 C61 118.6(8) . . ? C65 C66 C5 119.2(7) . . ? C61 C66 C5 122.2(7) . . ? O62 S6 O63 113.0(4) . . ? O62 S6 O61 111.6(4) . . ? O63 S6 O61 112.1(4) . . ? O62 S6 C64 107.6(4) . . ? O63 S6 C64 106.1(4) . . ? O61 S6 C64 105.8(4) . . ? C76 C6 C62 111.5(7) . . ? O7 C71 C72 122.9(7) . . ? O7 C71 C76 115.4(7) . . ? C72 C71 C76 121.7(8) . . ? C73 C72 C71 118.8(8) . . ? C73 C72 C7 121.0(8) . . ? C71 C72 C7 120.2(8) . . ? C74 C73 C72 120.2(8) . . ? C73 C74 C75 122.0(8) . . ? C73 C74 S7 121.3(7) . . ? C75 C74 S7 116.7(7) . . ? C76 C75 C74 119.3(8) . . ? C75 C76 C71 118.0(7) . . ? C75 C76 C6 121.9(8) . . ? C71 C76 C6 120.0(8) . . ? O71 S7 O72 113.5(4) . . ? O71 S7 O73 112.8(4) . . ? O72 S7 O73 110.2(4) . . ? O71 S7 C74 106.3(4) . . ? O72 S7 C74 106.0(4) . . ? O73 S7 C74 107.5(4) . . ? C72 C7 C86 112.1(6) . . ? C82 C81 C86 124.0(8) . . ? C82 C81 O8 119.5(7) . . ? C86 C81 O8 116.5(7) . . ? C81 C82 C83 116.5(7) . . ? C81 C82 C8 125.4(8) . . ? C83 C82 C8 118.1(7) . . ? C84 C83 C82 121.3(8) . . ? C83 C84 C85 120.1(8) . . ? C83 C84 S8 120.2(7) . . ? C85 C84 S8 119.7(7) . . ? C86 C85 C84 119.8(8) . . ? C85 C86 C81 118.2(8) . . ? C85 C86 C7 117.8(7) . . ? C81 C86 C7 124.0(8) . . ? O82' S8 O82 133.1(13) . . ? O82' S8 O81' 122.0(15) . . ? O82 S8 O81' 39.1(8) . . ? O82' S8 O81 50.3(12) . . ? O82 S8 O81 115.2(7) . . ? O81' S8 O81 144.6(9) . . ? O82' S8 O83' 113.5(17) . . ? O82 S8 O83' 58.0(12) . . ? O81' S8 O83' 97.0(14) . . ? O81 S8 O83' 66.3(12) . . ? O82' S8 O83 55.8(12) . . ? O82 S8 O83 113.8(7) . . ? O81' S8 O83 78.0(9) . . ? O81 S8 O83 106.1(6) . . ? O83' S8 O83 158.9(12) . . ? O82' S8 C84 115.4(12) . . ? O82 S8 C84 111.5(6) . . ? O81' S8 C84 106.1(9) . . ? O81 S8 C84 107.2(5) . . ? O83' S8 C84 99.0(12) . . ? O83 S8 C84 102.0(5) . . ? C56 C8 C82 112.8(6) . . ? C12A C11A C16A 117.2(8) . . ? C12A C11A C41A 119.0(8) . . ? C16A C11A C41A 123.6(8) . . ? C11A C12A C13A 120.6(8) . . ? N14A C13A C12A 121.7(8) . . ? N14A C13A C21A 116.0(8) . . ? C12A C13A C21A 122.3(8) . . ? C15A N14A C13A 117.9(8) . . ? N14A C15A C16A 122.8(8) . . ? N14A C15A C31A 115.2(8) . . ? C16A C15A C31A 122.0(9) . . ? C15A C16A C11A 119.6(8) . . ? C26A C21A C22A 117.5(9) . . ? C26A C21A C13A 119.9(9) . . ? C22A C21A C13A 122.6(8) . . ? C23A C22A C21A 119.1(10) . . ? C24A C23A C22A 121.4(11) . . ? N25A C24A C23A 118.7(10) . . ? C24A N25A C26A 122.7(10) . . ? N25A C26A C21A 120.4(10) . . ? C32A C31A C36A 116.5(9) . . ? C32A C31A C15A 122.8(9) . . ? C36A C31A C15A 120.7(9) . . ? N33A C32A C31A 121.6(11) . . ? C34A N33A C32A 120.9(11) . . ? N33A C34A C35A 120.8(10) . . ? C36A C35A C34A 118.0(11) . . ? C35A C36A C31A 122.1(11) . . ? C42A C41A C46A 118.2(8) . . ? C42A C41A C11A 122.3(8) . . ? C46A C41A C11A 119.5(8) . . ? N43A C42A C41A 120.0(8) . . ? C44A N43A C42A 122.6(8) . . ? N43A C44A C45A 119.5(8) . . ? C46A C45A C44A 117.8(8) . . ? C45A C46A C41A 121.6(8) . . ? C12B C11B C16B 119.9(8) . . ? C12B C11B C41B 121.7(8) . . ? C16B C11B C41B 118.4(8) . . ? C11B C12B C13B 117.3(8) . . ? N14B C13B C12B 123.1(8) . . ? N14B C13B C21B 115.7(8) . . ? C12B C13B C21B 121.1(8) . . ? C13B N14B C15B 118.3(8) . . ? N14B C15B C16B 122.3(8) . . ? N14B C15B C31B 115.8(8) . . ? C16B C15B C31B 121.8(8) . . ? C11B C16B C15B 118.9(8) . . ? C22B C21B C26B 119.5(8) . . ? C22B C21B C13B 123.2(8) . . ? C26B C21B C13B 117.3(8) . . ? C21B C22B C23B 118.5(9) . . ? C24B C23B C22B 120.6(10) . . ? C23B C24B N25B 121.6(10) . . ? C24B N25B C26B 120.9(10) . . ? N25B C26B C21B 118.8(10) . . ? C36B C31B C32B 116.3(9) . . ? C36B C31B C15B 119.7(8) . . ? C32B C31B C15B 123.8(8) . . ? C33B C32B C31B 120.6(9) . . ? C34B C33B C32B 119.5(10) . . ? C33B C34B N35B 120.6(9) . . ? C36B N35B C34B 121.3(9) . . ? N35B C36B C31B 121.6(9) . . ? C46B C41B C42B 117.7(8) . . ? C46B C41B C11B 120.6(8) . . ? C42B C41B C11B 121.7(7) . . ? C43B C42B C41B 121.3(8) . . ? C42B C43B C44B 118.6(8) . . ? N45B C44B C43B 119.3(8) . . ? C44B N45B C46B 124.1(8) . . ? N45B C46B C41B 118.8(8) . . ? N16C C11C C12C 123.1(11) . . ? N16C C11C C41C 117.1(10) . . ? C12C C11C C41C 119.8(10) . . ? C13C C12C C11C 118.6(10) . . ? C14C C13C C12C 116.8(10) . . ? C14C C13C C21C 123.4(12) . . ? C12C C13C C21C 119.8(11) . . ? C15C C14C C13C 121.4(11) . . ? C14C C15C N16C 122.1(11) . . ? C14C C15C C31C 120.1(10) . . ? N16C C15C C31C 117.8(10) . . ? C11C N16C C15C 117.9(10) . . ? C26C C21C C22C 117.5(14) . . ? C26C C21C C13C 119.7(14) . . ? C22C C21C C13C 122.7(13) . . ? C23C C22C C21C 122.4(16) . . ? C22C C23C C24C 113.1(16) . . ? N25C C24C C23C 127.1(19) . . ? C24C N25C C26C 118(2) . . ? N25C C26C C21C 122.1(19) . . ? C32C C31C C36C 118.1(10) . . ? C32C C31C C15C 119.7(10) . . ? C36C C31C C15C 122.2(10) . . ? C31C C32C C33C 122.0(11) . . ? C34C C33C C32C 117.8(12) . . ? N35C C34C C33C 123.1(13) . . ? C34C N35C C36C 119.6(12) . . ? N35C C36C C31C 119.4(11) . . ? C46C C41C C42C 119.5(11) . . ? C46C C41C C11C 122.8(10) . . ? C42C C41C C11C 117.5(10) . . ? N43C C42C C41C 119.2(12) . . ? C42C N43C C44C 120.7(12) . . ? C45C C44C N43C 120.4(13) . . ? C46C C45C C44C 120.2(12) . . ? C45C C46C C41C 119.9(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C11 C12 C13 -177.3(7) . . . . ? C16 C11 C12 C13 -0.9(11) . . . . ? O1 C11 C12 C1 0.4(10) . . . . ? C16 C11 C12 C1 176.8(7) . . . . ? C11 C12 C13 C14 1.6(11) . . . . ? C1 C12 C13 C14 -176.0(7) . . . . ? C12 C13 C14 C15 -2.0(11) . . . . ? C12 C13 C14 S1 179.7(6) . . . . ? C13 C14 C15 C16 1.7(12) . . . . ? S1 C14 C15 C16 -179.9(6) . . . . ? O1 C11 C16 C15 176.6(7) . . . . ? C12 C11 C16 C15 0.6(11) . . . . ? O1 C11 C16 C4 -2.3(11) . . . . ? C12 C11 C16 C4 -178.3(7) . . . . ? C14 C15 C16 C11 -1.0(11) . . . . ? C14 C15 C16 C4 178.0(7) . . . . ? C15 C14 S1 O11 163.0(6) . . . . ? C13 C14 S1 O11 -18.7(7) . . . . ? C15 C14 S1 O12 -74.5(7) . . . . ? C13 C14 S1 O12 103.8(7) . . . . ? C15 C14 S1 O13 43.4(7) . . . . ? C13 C14 S1 O13 -138.2(7) . . . . ? C13 C12 C1 C26 98.8(9) . . . . ? C11 C12 C1 C26 -78.8(9) . . . . ? O2 C21 C22 C23 177.9(7) . . . . ? C26 C21 C22 C23 -2.7(11) . . . . ? O2 C21 C22 C2 -1.6(10) . . . . ? C26 C21 C22 C2 177.8(7) . . . . ? C21 C22 C23 C24 -0.7(11) . . . . ? C2 C22 C23 C24 178.8(7) . . . . ? C22 C23 C24 C25 2.1(11) . . . . ? C22 C23 C24 S2 -173.4(6) . . . . ? C23 C24 C25 C26 0.1(11) . . . . ? S2 C24 C25 C26 175.7(6) . . . . ? C24 C25 C26 C21 -3.4(10) . . . . ? C24 C25 C26 C1 176.6(6) . . . . ? O2 C21 C26 C25 -175.9(7) . . . . ? C22 C21 C26 C25 4.8(10) . . . . ? O2 C21 C26 C1 4.0(11) . . . . ? C22 C21 C26 C1 -175.3(7) . . . . ? C12 C1 C26 C25 -74.1(9) . . . . ? C12 C1 C26 C21 105.9(8) . . . . ? C23 C24 S2 O23 -138.3(8) . . . . ? C25 C24 S2 O23 46.2(8) . . . . ? C23 C24 S2 O21 -14.9(8) . . . . ? C25 C24 S2 O21 169.6(6) . . . . ? C23 C24 S2 O22 96.9(8) . . . . ? C25 C24 S2 O22 -78.6(8) . . . . ? C23 C22 C2 C36 77.1(9) . . . . ? C21 C22 C2 C36 -103.4(8) . . . . ? O3 C31 C32 C33 179.4(7) . . . . ? C36 C31 C32 C33 -0.9(11) . . . . ? O3 C31 C32 C3 -3.1(11) . . . . ? C36 C31 C32 C3 176.7(8) . . . . ? C31 C32 C33 C34 1.8(11) . . . . ? C3 C32 C33 C34 -175.8(8) . . . . ? C32 C33 C34 C35 -2.0(12) . . . . ? C32 C33 C34 S3 177.3(6) . . . . ? C33 C34 C35 C36 1.2(12) . . . . ? S3 C34 C35 C36 -178.1(6) . . . . ? C34 C35 C36 C31 -0.3(12) . . . . ? C34 C35 C36 C2 175.1(7) . . . . ? O3 C31 C36 C35 179.8(7) . . . . ? C32 C31 C36 C35 0.1(12) . . . . ? O3 C31 C36 C2 4.4(11) . . . . ? C32 C31 C36 C2 -175.3(7) . . . . ? C22 C2 C36 C35 -100.1(9) . . . . ? C22 C2 C36 C31 75.3(9) . . . . ? C35 C34 S3 O33 -113.1(7) . . . . ? C33 C34 S3 O33 67.6(7) . . . . ? C35 C34 S3 O31 8.7(8) . . . . ? C33 C34 S3 O31 -170.6(7) . . . . ? C35 C34 S3 O32 130.3(7) . . . . ? C33 C34 S3 O32 -49.0(8) . . . . ? C33 C32 C3 C46 100.8(9) . . . . ? C31 C32 C3 C46 -76.7(10) . . . . ? O4 C41 C42 C43 176.6(7) . . . . ? C46 C41 C42 C43 -1.2(12) . . . . ? O4 C41 C42 C4 -5.2(11) . . . . ? C46 C41 C42 C4 177.0(8) . . . . ? C41 C42 C43 C44 -0.3(12) . . . . ? C4 C42 C43 C44 -178.6(8) . . . . ? C42 C43 C44 C45 1.8(13) . . . . ? C42 C43 C44 S4 -177.5(7) . . . . ? C43 C44 C45 C46 -1.8(13) . . . . ? S4 C44 C45 C46 177.4(6) . . . . ? O4 C41 C46 C45 -176.5(7) . . . . ? C42 C41 C46 C45 1.1(12) . . . . ? O4 C41 C46 C3 4.0(12) . . . . ? C42 C41 C46 C3 -178.4(7) . . . . ? C44 C45 C46 C41 0.4(12) . . . . ? C44 C45 C46 C3 179.9(7) . . . . ? C32 C3 C46 C41 101.9(10) . . . . ? C32 C3 C46 C45 -77.6(9) . . . . ? C45 C44 S4 O42' 133.3(12) . . . . ? C43 C44 S4 O42' -47.5(13) . . . . ? C45 C44 S4 O42 -67.9(10) . . . . ? C43 C44 S4 O42 111.3(10) . . . . ? C45 C44 S4 O41' -6.3(14) . . . . ? C43 C44 S4 O41' 173.0(13) . . . . ? C45 C44 S4 O43' -97.5(14) . . . . ? C43 C44 S4 O43' 81.7(14) . . . . ? C45 C44 S4 O43 51.1(9) . . . . ? C43 C44 S4 O43 -129.7(9) . . . . ? C45 C44 S4 O41 167.4(8) . . . . ? C43 C44 S4 O41 -13.3(10) . . . . ? C43 C42 C4 C16 79.0(9) . . . . ? C41 C42 C4 C16 -99.2(9) . . . . ? C11 C16 C4 C42 77.2(10) . . . . ? C15 C16 C4 C42 -101.8(8) . . . . ? O5 C51 C52 C53 -179.9(7) . . . . ? C56 C51 C52 C53 -1.0(11) . . . . ? O5 C51 C52 C5 -3.2(11) . . . . ? C56 C51 C52 C5 175.7(7) . . . . ? C51 C52 C53 C54 1.2(11) . . . . ? C5 C52 C53 C54 -175.6(7) . . . . ? C52 C53 C54 C55 -0.9(12) . . . . ? C52 C53 C54 S5 179.2(6) . . . . ? C53 C54 C55 C56 0.3(12) . . . . ? S5 C54 C55 C56 -179.7(6) . . . . ? C54 C55 C56 C51 -0.1(12) . . . . ? C54 C55 C56 C8 178.9(7) . . . . ? O5 C51 C56 C55 179.4(7) . . . . ? C52 C51 C56 C55 0.5(12) . . . . ? O5 C51 C56 C8 0.4(11) . . . . ? C52 C51 C56 C8 -178.5(7) . . . . ? C55 C54 S5 O52 134.9(7) . . . . ? C53 C54 S5 O52 -45.1(8) . . . . ? C55 C54 S5 O51 12.2(8) . . . . ? C53 C54 S5 O51 -167.8(6) . . . . ? C55 C54 S5 O53 -107.1(7) . . . . ? C53 C54 S5 O53 72.9(7) . . . . ? C51 C52 C5 C66 -74.8(9) . . . . ? C53 C52 C5 C66 101.7(8) . . . . ? O6 C61 C62 C63 179.0(7) . . . . ? C66 C61 C62 C63 0.6(12) . . . . ? O6 C61 C62 C6 -3.9(12) . . . . ? C66 C61 C62 C6 177.6(7) . . . . ? C61 C62 C63 C64 -0.9(12) . . . . ? C6 C62 C63 C64 -178.1(7) . . . . ? C62 C63 C64 C65 -0.3(12) . . . . ? C62 C63 C64 S6 -178.4(6) . . . . ? C63 C64 C65 C66 1.9(12) . . . . ? S6 C64 C65 C66 -180.0(6) . . . . ? C64 C65 C66 C61 -2.2(12) . . . . ? C64 C65 C66 C5 176.5(7) . . . . ? O6 C61 C66 C65 -177.6(7) . . . . ? C62 C61 C66 C65 1.0(12) . . . . ? O6 C61 C66 C5 3.7(11) . . . . ? C62 C61 C66 C5 -177.7(7) . . . . ? C52 C5 C66 C65 -78.6(9) . . . . ? C52 C5 C66 C61 100.0(9) . . . . ? C65 C64 S6 O62 124.7(7) . . . . ? C63 C64 S6 O62 -57.1(8) . . . . ? C65 C64 S6 O63 -114.1(7) . . . . ? C63 C64 S6 O63 64.1(8) . . . . ? C65 C64 S6 O61 5.3(8) . . . . ? C63 C64 S6 O61 -176.6(7) . . . . ? C61 C62 C6 C76 -103.8(9) . . . . ? C63 C62 C6 C76 73.2(10) . . . . ? O7 C71 C72 C73 178.0(7) . . . . ? C76 C71 C72 C73 0.1(12) . . . . ? O7 C71 C72 C7 -3.9(12) . . . . ? C76 C71 C72 C7 178.3(7) . . . . ? C71 C72 C73 C74 -0.2(11) . . . . ? C7 C72 C73 C74 -178.4(7) . . . . ? C72 C73 C74 C75 0.3(12) . . . . ? C72 C73 C74 S7 -178.5(6) . . . . ? C73 C74 C75 C76 -0.3(12) . . . . ? S7 C74 C75 C76 178.6(6) . . . . ? C74 C75 C76 C71 0.2(11) . . . . ? C74 C75 C76 C6 176.7(7) . . . . ? O7 C71 C76 C75 -178.1(7) . . . . ? C72 C71 C76 C75 -0.2(11) . . . . ? O7 C71 C76 C6 5.3(10) . . . . ? C72 C71 C76 C6 -176.7(7) . . . . ? C62 C6 C76 C75 -97.7(9) . . . . ? C62 C6 C76 C71 78.7(10) . . . . ? C73 C74 S7 O71 -3.4(8) . . . . ? C75 C74 S7 O71 177.8(6) . . . . ? C73 C74 S7 O72 117.7(7) . . . . ? C75 C74 S7 O72 -61.2(7) . . . . ? C73 C74 S7 O73 -124.4(7) . . . . ? C75 C74 S7 O73 56.7(7) . . . . ? C73 C72 C7 C86 100.0(9) . . . . ? C71 C72 C7 C86 -78.1(10) . . . . ? C86 C81 C82 C83 -2.6(11) . . . . ? O8 C81 C82 C83 175.4(6) . . . . ? C86 C81 C82 C8 179.2(7) . . . . ? O8 C81 C82 C8 -2.8(11) . . . . ? C81 C82 C83 C84 0.7(11) . . . . ? C8 C82 C83 C84 179.0(7) . . . . ? C82 C83 C84 C85 2.2(12) . . . . ? C82 C83 C84 S8 -177.5(6) . . . . ? C83 C84 C85 C86 -3.3(12) . . . . ? S8 C84 C85 C86 176.4(6) . . . . ? C84 C85 C86 C81 1.5(12) . . . . ? C84 C85 C86 C7 178.8(7) . . . . ? C82 C81 C86 C85 1.5(12) . . . . ? O8 C81 C86 C85 -176.6(7) . . . . ? C82 C81 C86 C7 -175.6(7) . . . . ? O8 C81 C86 C7 6.3(11) . . . . ? C72 C7 C86 C85 -80.9(9) . . . . ? C72 C7 C86 C81 96.2(9) . . . . ? C83 C84 S8 O82' 146.0(15) . . . . ? C85 C84 S8 O82' -33.7(16) . . . . ? C83 C84 S8 O82 -33.5(10) . . . . ? C85 C84 S8 O82 146.8(8) . . . . ? C83 C84 S8 O81' 7.5(12) . . . . ? C85 C84 S8 O81' -172.2(11) . . . . ? C83 C84 S8 O81 -160.4(7) . . . . ? C85 C84 S8 O81 19.9(9) . . . . ? C83 C84 S8 O83' -92.5(13) . . . . ? C85 C84 S8 O83' 87.8(13) . . . . ? C83 C84 S8 O83 88.3(8) . . . . ? C85 C84 S8 O83 -91.4(8) . . . . ? C55 C56 C8 C82 -102.2(9) . . . . ? C51 C56 C8 C82 76.8(9) . . . . ? C81 C82 C8 C56 -99.7(9) . . . . ? C83 C82 C8 C56 82.1(9) . . . . ? C16A C11A C12A C13A 3.2(13) . . . . ? C41A C11A C12A C13A -172.6(8) . . . . ? C11A C12A C13A N14A -4.1(14) . . . . ? C11A C12A C13A C21A 173.4(8) . . . . ? C12A C13A N14A C15A 0.5(13) . . . . ? C21A C13A N14A C15A -177.2(8) . . . . ? C13A N14A C15A C16A 3.9(13) . . . . ? C13A N14A C15A C31A -176.8(8) . . . . ? N14A C15A C16A C11A -4.8(14) . . . . ? C31A C15A C16A C11A 176.1(8) . . . . ? C12A C11A C16A C15A 1.0(13) . . . . ? C41A C11A C16A C15A 176.6(8) . . . . ? N14A C13A C21A C26A -12.6(13) . . . . ? C12A C13A C21A C26A 169.7(9) . . . . ? N14A C13A C21A C22A 166.1(9) . . . . ? C12A C13A C21A C22A -11.6(14) . . . . ? C26A C21A C22A C23A -3.9(15) . . . . ? C13A C21A C22A C23A 177.4(9) . . . . ? C21A C22A C23A C24A 4.3(17) . . . . ? C22A C23A C24A N25A -2.8(17) . . . . ? C23A C24A N25A C26A 1.0(17) . . . . ? C24A N25A C26A C21A -0.7(17) . . . . ? C22A C21A C26A N25A 2.2(15) . . . . ? C13A C21A C26A N25A -179.1(9) . . . . ? N14A C15A C31A C32A 162.2(8) . . . . ? C16A C15A C31A C32A -18.6(14) . . . . ? N14A C15A C31A C36A -18.4(12) . . . . ? C16A C15A C31A C36A 160.8(9) . . . . ? C36A C31A C32A N33A 2.8(13) . . . . ? C15A C31A C32A N33A -177.8(8) . . . . ? C31A C32A N33A C34A -2.4(15) . . . . ? C32A N33A C34A C35A 1.6(15) . . . . ? N33A C34A C35A C36A -1.3(15) . . . . ? C34A C35A C36A C31A 1.8(15) . . . . ? C32A C31A C36A C35A -2.5(14) . . . . ? C15A C31A C36A C35A 178.1(9) . . . . ? C12A C11A C41A C42A 122.7(10) . . . . ? C16A C11A C41A C42A -52.8(13) . . . . ? C12A C11A C41A C46A -55.6(12) . . . . ? C16A C11A C41A C46A 128.9(9) . . . . ? C46A C41A C42A N43A 5.4(14) . . . . ? C11A C41A C42A N43A -172.9(9) . . . . ? C41A C42A N43A C44A -4.3(14) . . . . ? C42A N43A C44A C45A 0.4(13) . . . . ? N43A C44A C45A C46A 2.2(12) . . . . ? C44A C45A C46A C41A -1.0(12) . . . . ? C42A C41A C46A C45A -2.8(13) . . . . ? C11A C41A C46A C45A 175.6(8) . . . . ? C16B C11B C12B C13B -2.7(13) . . . . ? C41B C11B C12B C13B 177.4(8) . . . . ? C11B C12B C13B N14B 4.1(14) . . . . ? C11B C12B C13B C21B -175.0(8) . . . . ? C12B C13B N14B C15B -3.1(13) . . . . ? C21B C13B N14B C15B 176.0(8) . . . . ? C13B N14B C15B C16B 0.9(13) . . . . ? C13B N14B C15B C31B -178.4(8) . . . . ? C12B C11B C16B C15B 0.7(13) . . . . ? C41B C11B C16B C15B -179.4(8) . . . . ? N14B C15B C16B C11B 0.3(14) . . . . ? C31B C15B C16B C11B 179.6(8) . . . . ? N14B C13B C21B C22B -153.1(9) . . . . ? C12B C13B C21B C22B 26.0(14) . . . . ? N14B C13B C21B C26B 26.2(12) . . . . ? C12B C13B C21B C26B -154.7(9) . . . . ? C26B C21B C22B C23B -2.7(14) . . . . ? C13B C21B C22B C23B 176.6(8) . . . . ? C21B C22B C23B C24B 2.6(15) . . . . ? C22B C23B C24B N25B -1.6(17) . . . . ? C23B C24B N25B C26B 0.5(17) . . . . ? C24B N25B C26B C21B -0.6(16) . . . . ? C22B C21B C26B N25B 1.7(14) . . . . ? C13B C21B C26B N25B -177.6(9) . . . . ? N14B C15B C31B C36B 17.2(13) . . . . ? C16B C15B C31B C36B -162.1(9) . . . . ? N14B C15B C31B C32B -167.8(8) . . . . ? C16B C15B C31B C32B 12.9(14) . . . . ? C36B C31B C32B C33B -2.3(14) . . . . ? C15B C31B C32B C33B -177.5(9) . . . . ? C31B C32B C33B C34B 3.7(15) . . . . ? C32B C33B C34B N35B -3.3(15) . . . . ? C33B C34B N35B C36B 1.7(15) . . . . ? C34B N35B C36B C31B -0.4(15) . . . . ? C32B C31B C36B N35B 0.7(14) . . . . ? C15B C31B C36B N35B 176.1(9) . . . . ? C12B C11B C41B C46B 60.2(12) . . . . ? C16B C11B C41B C46B -119.7(9) . . . . ? C12B C11B C41B C42B -119.8(9) . . . . ? C16B C11B C41B C42B 60.4(12) . . . . ? C46B C41B C42B C43B 2.9(12) . . . . ? C11B C41B C42B C43B -177.1(8) . . . . ? C41B C42B C43B C44B 0.3(12) . . . . ? C42B C43B C44B N45B -1.7(12) . . . . ? C43B C44B N45B C46B -0.3(13) . . . . ? C44B N45B C46B C41B 3.6(13) . . . . ? C42B C41B C46B N45B -4.8(13) . . . . ? C11B C41B C46B N45B 175.3(8) . . . . ? N16C C11C C12C C13C -3.7(15) . . . . ? C41C C11C C12C C13C 174.8(9) . . . . ? C11C C12C C13C C14C 4.2(14) . . . . ? C11C C12C C13C C21C -177.3(10) . . . . ? C12C C13C C14C C15C -2.4(15) . . . . ? C21C C13C C14C C15C 179.2(10) . . . . ? C13C C14C C15C N16C -0.3(15) . . . . ? C13C C14C C15C C31C 178.4(9) . . . . ? C12C C11C N16C C15C 1.0(14) . . . . ? C41C C11C N16C C15C -177.6(8) . . . . ? C14C C15C N16C C11C 1.0(14) . . . . ? C31C C15C N16C C11C -177.7(8) . . . . ? C14C C13C C21C C26C -36.2(17) . . . . ? C12C C13C C21C C26C 145.5(12) . . . . ? C14C C13C C21C C22C 148.0(11) . . . . ? C12C C13C C21C C22C -30.4(16) . . . . ? C26C C21C C22C C23C 1.7(19) . . . . ? C13C C21C C22C C23C 177.6(12) . . . . ? C21C C22C C23C C24C -1(2) . . . . ? C22C C23C C24C N25C 2(3) . . . . ? C23C C24C N25C C26C -3(3) . . . . ? C24C N25C C26C C21C 3(2) . . . . ? C22C C21C C26C N25C -3(2) . . . . ? C13C C21C C26C N25C -178.7(12) . . . . ? C14C C15C C31C C32C -164.1(9) . . . . ? N16C C15C C31C C32C 14.6(13) . . . . ? C14C C15C C31C C36C 18.5(14) . . . . ? N16C C15C C31C C36C -162.8(9) . . . . ? C36C C31C C32C C33C -0.8(14) . . . . ? C15C C31C C32C C33C -178.3(9) . . . . ? C31C C32C C33C C34C -0.4(15) . . . . ? C32C C33C C34C N35C 2.3(17) . . . . ? C33C C34C N35C C36C -3.0(17) . . . . ? C34C N35C C36C C31C 1.7(14) . . . . ? C32C C31C C36C N35C 0.2(13) . . . . ? C15C C31C C36C N35C 177.6(9) . . . . ? N16C C11C C41C C46C -153.9(9) . . . . ? C12C C11C C41C C46C 27.5(13) . . . . ? N16C C11C C41C C42C 29.7(12) . . . . ? C12C C11C C41C C42C -148.9(9) . . . . ? C46C C41C C42C N43C 0.5(13) . . . . ? C11C C41C C42C N43C 177.0(8) . . . . ? C41C C42C N43C C44C 2.3(14) . . . . ? C42C N43C C44C C45C -3.6(15) . . . . ? N43C C44C C45C C46C 1.9(15) . . . . ? C44C C45C C46C C41C 0.9(14) . . . . ? C42C C41C C46C C45C -2.1(13) . . . . ? C11C C41C C46C C45C -178.5(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O4 0.85 2.05 2.778(8) 143.7 . O1 H1 O12 0.85 2.47 2.909(9) 113.2 2_565 O2 H2 O01W 0.85 1.89 2.623(8) 143.8 . O2 H2 O1 0.85 2.48 2.861(8) 108.3 . O3 H3 O2 0.85 1.90 2.733(8) 165.0 . O4 H4 O1 0.85 1.97 2.778(8) 158.2 . O5 H5 O8 0.84 1.96 2.750(8) 156.3 . O6 H6 O5 0.84 1.89 2.712(9) 164.2 . O7 H7 O6 0.84 2.06 2.861(8) 158.6 . O8 H8 O7 0.84 2.11 2.723(8) 129.4 . N25A H25A O19W 0.88 1.82 2.653(13) 156.2 . N33A H33A O15W 0.88 2.11 2.978(14) 169.7 2_565 N43A H43A O06W 0.88 1.82 2.693(10) 173.3 . N25B H25B O20W 0.88 2.03 2.86(2) 156.7 . N35B H35B O16W 0.88 1.80 2.646(11) 159.1 1_565 N45B H45B O03W 0.88 1.81 2.684(10) 176.6 . N25C H25C O15W 0.88 2.18 3.048(19) 170.5 1_645 N35C H35C O29W 0.88 1.78 2.65(2) 166.8 1_655 N43C H43C O13W 0.88 2.09 2.886(16) 150.6 . O01W H011 O33 0.85 2.00 2.799(9) 156.2 2_665 O01W H012 O33W 0.85 2.29 2.94(4) 133.6 . O01W H012 O25W 0.85 2.37 3.18(2) 159.9 . O02W H021 O13W 0.85 2.16 2.878(13) 141.4 . O02W H022 O08W 0.85 1.93 2.782(14) 179.1 . O03W H031 O73 0.85 2.26 2.712(10) 113.6 . O04W H041 O52 0.85 1.97 2.794(9) 164.3 . O04W H042 O61 0.85 2.22 2.839(9) 129.3 . O05W H051 O53 0.85 2.11 2.758(10) 132.5 2_666 O05W H052 O8 0.85 1.86 2.683(8) 163.9 . O05W H052 O5 0.85 2.51 2.991(9) 116.9 . O06W H061 O32 0.85 1.91 2.752(11) 172.3 . O06W H062 O43 0.85 2.46 3.154(15) 139.3 2_655 O06W H062 O09W 0.85 2.60 3.123(12) 121.2 2_665 O07W H071 O71 0.85 2.16 2.882(12) 142.0 . O07W H072 O14W 0.85 1.94 2.792(14) 178.4 . O08W H081 O51 0.85 1.86 2.707(10) 177.6 . O08W H082 O42 0.85 2.01 2.838(17) 163.8 2_665 O08W H082 O41' 0.85 2.19 2.78(3) 125.7 2_665 O09W H091 O31 0.85 2.16 2.969(12) 157.8 2_665 O09W H092 O41 0.85 2.53 3.019(16) 117.8 1_565 O10W H101 O11 0.85 1.96 2.735(10) 152.1 . O10W H102 O30W 0.85 2.13 2.56(3) 110.8 . O10W H102 O29W 0.85 2.33 3.15(2) 162.5 . O10W H102 O27W 0.85 2.36 3.04(2) 137.8 . O11W H111 O61 0.85 1.91 2.736(11) 164.6 2_576 O11W H112 O03W 0.85 2.28 2.734(13) 113.8 . O12W H121 O12 0.85 2.42 2.862(11) 113.1 2_565 O12W H121 O4 0.85 2.52 3.118(14) 128.1 . O12W H122 O31 0.85 2.18 3.029(13) 178.4 2_665 O13W H131 O33 0.85 2.09 2.743(11) 132.8 2_665 O13W H132 O81' 0.85 1.91 2.74(2) 162.2 . O13W H132 O83 0.85 2.30 2.892(14) 127.1 . O14W H141 O28W 0.85 2.14 2.73(3) 125.6 2_565 O14W H142 O21W 0.85 2.05 2.774(16) 143.2 . O15W H151 O26W 0.85 2.21 2.75(4) 121.6 . O15W H152 N33A 0.85 2.91 2.978(14) 86.6 2_565 O16W H161 O21 0.85 1.90 2.681(12) 152.9 . O16W H162 O09W 0.85 1.96 2.771(12) 158.9 2_665 O17W H172 O72 0.85 2.26 2.764(11) 118.1 2_566 O17W H171 O22 0.85 2.13 2.979(16) 178.3 . O18W H181 O71 0.85 2.19 2.721(12) 120.0 . O18W H182 O24W 0.85 2.32 2.87(4) 123.2 2_576 O18W H182 O31W 0.85 2.35 2.94(3) 126.7 2_565 O18W H182 O28W 0.85 2.35 3.10(2) 147.1 2_565 O19W H191 O83' 0.85 1.52 2.37(3) 177.9 1_545 O19W H191 O81 0.85 2.12 2.724(15) 127.6 1_545 O19W H192 O11W 0.85 2.20 2.771(13) 124.5 1_545 O20W H201 O05W 0.85 1.85 2.637(13) 153.5 1_565 O20W H202 O04W 0.85 1.86 2.713(13) 177.0 2_676 O21W H211 O25W 0.85 2.02 2.79(2) 150.3 . O21W H211 O33W 0.85 2.44 3.04(4) 127.4 . O21W H212 O27W 0.85 2.31 2.83(2) 120.3 . _diffrn_measured_fraction_theta_max 0.879 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.879 _refine_diff_density_max 1.312 _refine_diff_density_min -0.708 _refine_diff_density_rms 0.141 # Attachment 'CS30514.CIF' data_cs30514 _database_code_depnum_ccdc_archive 'CCDC 615244' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H20 O16 S4, C20 H17 N4, 8(H2 O)' _chemical_formula_sum 'C48 H53 N4 O24 S4' _chemical_formula_weight 1198.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 49.471(2) _cell_length_b 11.382(1) _cell_length_c 21.920(1) _cell_angle_alpha 90.0 _cell_angle_beta 115.321(4) _cell_angle_gamma 90.0 _cell_volume 11156.9(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2624 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 25.0 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.427 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5000 _exptl_absorpt_coefficient_mu 0.256 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8615 _exptl_absorpt_correction_T_max 0.9748 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83737 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 25.08 _reflns_number_total 9860 _reflns_number_gt 9425 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9860 _refine_ls_number_parameters 708 _refine_ls_number_restraints 94 _refine_ls_R_factor_all 0.1444 _refine_ls_R_factor_gt 0.1391 _refine_ls_wR_factor_ref 0.3218 _refine_ls_wR_factor_gt 0.3170 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.104 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.07106(10) -0.4320(4) 0.0106(2) 0.0409(10) Uani 1 1 d . . . H1 H 0.0577 -0.3803 0.0000 0.061 Uiso 1 1 calc R . . C11 C 0.09723(14) -0.3875(5) 0.0565(3) 0.0349(13) Uani 1 1 d . . . C12 C 0.09825(14) -0.3062(5) 0.1057(3) 0.0363(13) Uani 1 1 d . . . C13 C 0.12628(16) -0.2676(7) 0.1520(3) 0.0495(17) Uani 1 1 d . . . H13 H 0.1278 -0.2120 0.1856 0.059 Uiso 1 1 calc R . . C14 C 0.15229(17) -0.3103(7) 0.1491(3) 0.061(2) Uani 1 1 d D A . C15 C 0.15071(16) -0.3885(7) 0.1000(3) 0.0536(18) Uani 1 1 d . . . H15 H 0.1685 -0.4156 0.0982 0.064 Uiso 1 1 calc R . . C16 C 0.12294(15) -0.4282(6) 0.0529(3) 0.0424(15) Uani 1 1 d . . . S1 S 0.18745(6) -0.2580(3) 0.20737(12) 0.1072(12) Uani 1 1 d D . . O11 O 0.21016(18) -0.3219(13) 0.1956(7) 0.086(2) Uiso 0.33 1 d PD A 1 O12 O 0.1881(3) -0.1322(7) 0.1943(7) 0.086(2) Uiso 0.33 1 d PD A 1 O13 O 0.1893(3) -0.2788(15) 0.2746(4) 0.086(2) Uiso 0.33 1 d PD A 1 O11' O 0.2080(2) -0.3589(9) 0.2232(7) 0.086(2) Uiso 0.33 1 d PD A 2 O12' O 0.1964(3) -0.1645(11) 0.1756(6) 0.086(2) Uiso 0.33 1 d PD A 2 O13' O 0.1841(2) -0.2204(14) 0.2672(5) 0.086(2) Uiso 0.33 1 d PD A 2 O11" O 0.1989(3) -0.3374(11) 0.2639(5) 0.086(2) Uiso 0.33 1 d PD A 3 O12" O 0.2065(2) -0.2508(15) 0.1722(5) 0.086(2) Uiso 0.33 1 d PD A 3 O13" O 0.1823(2) -0.1403(9) 0.2276(7) 0.086(2) Uiso 0.33 1 d PD A 3 C1 C 0.07034(15) -0.2611(5) 0.1093(3) 0.0372(14) Uani 1 1 d . . . H1A H 0.0749 -0.2446 0.1571 0.045 Uiso 1 1 calc R . . H1B H 0.0550 -0.3237 0.0935 0.045 Uiso 1 1 calc R . . O2 O 0.02766(10) -0.2692(4) -0.0241(2) 0.0402(10) Uani 1 1 d . . . H2 H 0.0196 -0.2672 -0.0664 0.060 Uiso 1 1 calc R . . C21 C 0.03646(13) -0.1577(5) 0.0008(3) 0.0326(12) Uani 1 1 d . . . C22 C 0.02494(13) -0.0578(5) -0.0382(3) 0.0313(12) Uani 1 1 d . . . C23 C 0.03484(12) 0.0513(5) -0.0088(3) 0.0305(12) Uani 1 1 d . . . H23 H 0.0273 0.1206 -0.0346 0.037 Uiso 1 1 calc R . . C24 C 0.05572(14) 0.0597(5) 0.0581(3) 0.0338(13) Uani 1 1 d . . . C25 C 0.06683(14) -0.0412(5) 0.0959(3) 0.0363(13) Uani 1 1 d . . . H25 H 0.0812 -0.0346 0.1415 0.044 Uiso 1 1 calc R . . C26 C 0.05735(14) -0.1516(5) 0.0684(3) 0.0345(13) Uani 1 1 d . . . S2 S 0.06842(4) 0.19948(13) 0.09371(8) 0.0392(4) Uani 1 1 d . . . O21 O 0.08897(12) 0.1804(4) 0.1638(2) 0.0537(13) Uani 1 1 d . . . O22 O 0.08338(10) 0.2508(4) 0.0557(2) 0.0431(10) Uani 1 1 d . . . O23 O 0.04207(12) 0.2658(4) 0.0857(3) 0.0554(13) Uani 1 1 d . . . C2 C 0.00307(13) -0.0664(5) -0.1132(3) 0.0348(13) Uani 1 1 d . . . H2A H -0.0094 -0.1379 -0.1209 0.042 Uiso 1 1 calc R . . H2B H -0.0104 0.0027 -0.1263 0.042 Uiso 1 1 calc R . . O3 O 0.01969(9) -0.2790(4) -0.1548(2) 0.0363(9) Uani 1 1 d . . . H3 H 0.0295 -0.3361 -0.1589 0.054 Uiso 1 1 calc R . . C31 C 0.02910(12) -0.1761(5) -0.1743(3) 0.0315(12) Uani 1 1 d . . . C32 C 0.04640(13) -0.1813(5) -0.2106(3) 0.0327(12) Uani 1 1 d . . . C33 C 0.05530(13) -0.0752(5) -0.2282(3) 0.0328(12) Uani 1 1 d . . . H33 H 0.0673 -0.0756 -0.2524 0.039 Uiso 1 1 calc R . . C34 C 0.04670(13) 0.0314(5) -0.2105(3) 0.0335(13) Uani 1 1 d . . . C35 C 0.02911(13) 0.0335(5) -0.1754(3) 0.0332(12) Uani 1 1 d . . . H35 H 0.0230 0.1065 -0.1645 0.040 Uiso 1 1 calc R . . C36 C 0.02046(12) -0.0713(5) -0.1562(3) 0.0317(12) Uani 1 1 d . . . S3 S 0.05780(4) 0.16398(14) -0.23406(7) 0.0389(4) Uani 1 1 d . . . O31 O 0.08528(9) 0.1395(4) -0.24044(19) 0.0397(10) Uani 1 1 d . . . O32 O 0.03376(10) 0.2004(4) -0.2978(2) 0.0468(11) Uani 1 1 d . . . O33 O 0.06286(14) 0.2467(4) -0.1793(3) 0.0639(16) Uani 1 1 d . . . C3 C 0.05796(14) -0.2946(5) -0.2264(3) 0.0367(13) Uani 1 1 d . . . H3A H 0.0434 -0.3582 -0.2326 0.044 Uiso 1 1 calc R . . H3B H 0.0600 -0.2855 -0.2693 0.044 Uiso 1 1 calc R . . O4 O 0.06317(10) -0.4514(4) -0.1258(2) 0.0417(10) Uani 1 1 d . . . H4 H 0.0656 -0.4851 -0.0898 0.063 Uiso 1 1 calc R . . C41 C 0.08981(14) -0.4047(5) -0.1191(3) 0.0367(13) Uani 1 1 d . . . C42 C 0.11713(15) -0.4304(6) -0.0651(3) 0.0410(14) Uani 1 1 d . . . C43 C 0.14277(15) -0.3776(6) -0.0642(3) 0.0462(15) Uani 1 1 d . . . H43 H 0.1616 -0.3941 -0.0278 0.055 Uiso 1 1 calc R . . C44 C 0.14159(16) -0.3018(6) -0.1147(3) 0.0469(16) Uani 1 1 d . . . C45 C 0.11388(15) -0.2779(6) -0.1678(3) 0.0413(14) Uani 1 1 d . . . H45 H 0.1129 -0.2260 -0.2027 0.050 Uiso 1 1 calc R . . C46 C 0.08784(15) -0.3280(5) -0.1709(3) 0.0369(14) Uani 1 1 d . . . S4 S 0.17370(5) -0.2301(2) -0.11046(11) 0.0633(6) Uani 1 1 d . . . O41 O 0.19857(16) -0.2761(9) -0.0542(5) 0.139(4) Uani 1 1 d . . . O42 O 0.17547(16) -0.2492(7) -0.1728(4) 0.091(2) Uani 1 1 d . . . O43 O 0.16909(16) -0.1074(6) -0.1014(4) 0.088(2) Uani 1 1 d . . . C4 C 0.12111(15) -0.5063(6) -0.0049(3) 0.0426(15) Uani 1 1 d . . . H4A H 0.1396 -0.5534 0.0092 0.051 Uiso 1 1 calc R . . H4B H 0.1040 -0.5610 -0.0175 0.051 Uiso 1 1 calc R . . C11A C 0.15486(15) 0.3542(6) -0.1221(3) 0.0452(15) Uani 1 1 d . . . N12A N 0.18257(14) 0.3873(6) -0.0791(3) 0.0598(16) Uani 1 1 d . . . C13A C 0.19654(17) 0.3290(7) -0.0204(4) 0.060(2) Uani 1 1 d . . . C14A C 0.18310(16) 0.2388(7) -0.0021(4) 0.061(2) Uani 1 1 d . B . H14A H 0.1930 0.2035 0.0412 0.073 Uiso 1 1 calc R . . C15A C 0.15576(16) 0.2003(7) -0.0457(3) 0.0527(18) Uani 1 1 d D . . C16A C 0.14092(16) 0.2587(6) -0.1073(3) 0.0468(16) Uani 1 1 d . B . H16A H 0.1216 0.2338 -0.1387 0.056 Uiso 1 1 calc R . . C21A C 0.22725(19) 0.3649(9) 0.0238(5) 0.080(3) Uani 1 1 d . . . C22A C 0.2400(3) 0.4600(14) 0.0073(7) 0.145(7) Uani 1 1 d . . . H22A H 0.2284 0.5050 -0.0316 0.175 Uiso 1 1 calc R . . C23A C 0.2692(3) 0.4913(17) 0.0459(8) 0.159(8) Uani 1 1 d . . . H23A H 0.2782 0.5561 0.0343 0.190 Uiso 1 1 calc R . . C24A C 0.2850(3) 0.4228(18) 0.1031(8) 0.153(7) Uani 1 1 d . . . H24A H 0.3053 0.4410 0.1313 0.184 Uiso 1 1 calc R . . C25A C 0.2727(2) 0.3372(10) 0.1179(5) 0.082(3) Uani 1 1 d . . . H25A H 0.2839 0.2954 0.1584 0.098 Uiso 1 1 calc R . . N26A N 0.2455(2) 0.3034(10) 0.0801(5) 0.114(3) Uani 1 1 d . . . H26A H 0.2386 0.2394 0.0910 0.136 Uiso 1 1 calc R . . C31A C 0.1447(3) 0.0899(7) -0.0279(5) 0.025(3) Uiso 0.50 1 d PD B 1 N32A N 0.1616(2) 0.0122(8) 0.0147(4) 0.035(2) Uiso 0.50 1 d PD B 1 H32A H 0.1810 0.0256 0.0338 0.042 Uiso 0.50 1 calc PR B 1 C33A C 0.1517(3) -0.0880(10) 0.0321(5) 0.037(3) Uiso 0.50 1 d PD B 1 H33A H 0.1658 -0.1397 0.0640 0.044 Uiso 0.50 1 calc PR B 1 C34A C 0.1231(2) -0.1149(10) 0.0056(5) 0.033(2) Uiso 0.50 1 d PD B 1 H34A H 0.1165 -0.1858 0.0177 0.040 Uiso 0.50 1 calc PR B 1 C35A C 0.1021(3) -0.0352(10) -0.0417(5) 0.028(3) Uiso 0.50 1 d PD B 1 H35A H 0.0813 -0.0516 -0.0612 0.034 Uiso 0.50 1 calc PR B 1 C36A C 0.1130(2) 0.0671(9) -0.0584(5) 0.029(2) Uiso 0.50 1 d PD B 1 H36A H 0.0997 0.1213 -0.0898 0.035 Uiso 0.50 1 calc PR B 1 C31B C 0.1375(3) 0.1129(11) -0.0296(8) 0.056(5) Uiso 0.50 1 d PD B 2 C32B C 0.1445(4) 0.1199(17) 0.0405(8) 0.096(6) Uiso 0.50 1 d PD B 2 H32B H 0.1567 0.1788 0.0704 0.115 Uiso 0.50 1 calc PR B 2 C33B C 0.1310(4) 0.0277(15) 0.0588(10) 0.088(6) Uiso 0.50 1 d PD B 2 H33B H 0.1341 0.0230 0.1046 0.106 Uiso 0.50 1 calc PR B 2 C34B C 0.1128(4) -0.0607(18) 0.0132(9) 0.091(6) Uiso 0.50 1 d PD B 2 H34B H 0.1042 -0.1220 0.0284 0.109 Uiso 0.50 1 calc PR B 2 C35B C 0.1084(4) -0.0545(17) -0.0501(10) 0.080(6) Uiso 0.50 1 d PD B 2 H35B H 0.0964 -0.1118 -0.0815 0.096 Uiso 0.50 1 calc PR B 2 N36B N 0.1211(3) 0.0342(14) -0.0710(9) 0.105(6) Uiso 0.50 1 d PD B 2 H36B H 0.1180 0.0375 -0.1136 0.126 Uiso 0.50 1 calc PR B 2 C41A C 0.13979(17) 0.4204(6) -0.1855(3) 0.0485(16) Uani 1 1 d . . . C42A C 0.15706(19) 0.4817(7) -0.2103(4) 0.0564(19) Uani 1 1 d . . . H42A H 0.1782 0.4789 -0.1865 0.068 Uiso 1 1 calc R . . N43A N 0.1449(2) 0.5439(6) -0.2662(4) 0.076(2) Uani 1 1 d . . . H43A H 0.1566 0.5832 -0.2799 0.091 Uiso 1 1 calc R . . C44A C 0.1149(3) 0.5493(7) -0.3031(4) 0.069(2) Uani 1 1 d . . . H44A H 0.1066 0.5925 -0.3441 0.082 Uiso 1 1 calc R . . C45A C 0.0968(2) 0.4918(6) -0.2805(3) 0.0554(19) Uani 1 1 d . . . H45A H 0.0757 0.4966 -0.3053 0.066 Uiso 1 1 calc R . . C46A C 0.10905(17) 0.4261(6) -0.2214(3) 0.0488(17) Uani 1 1 d . . . H46A H 0.0964 0.3856 -0.2058 0.059 Uiso 1 1 calc R . . O1W O 0.05336(10) -0.6626(4) -0.0746(2) 0.0486(11) Uiso 1 1 d . . . O2W O 0.36152(16) 0.4748(7) 0.2152(4) 0.0883(19) Uiso 1 1 d . . . O3W O 0.2257(3) 0.0185(11) 0.1043(6) 0.068(3) Uiso 0.50 1 d P . . O4W O -0.0210(3) -0.4841(12) -0.0790(7) 0.075(3) Uiso 0.50 1 d P C 1 O5W O 0.1932(3) 0.3554(11) 0.1586(6) 0.071(3) Uiso 0.50 1 d P D 1 O6W O 0.1432(2) 0.1860(9) 0.1066(5) 0.058(3) Uiso 0.50 1 d P E 1 O7W O -0.0043(3) -0.5983(12) -0.1373(7) 0.082(4) Uiso 0.50 1 d P F 1 O8W O -0.0125(5) -0.543(2) -0.2564(12) 0.066(6) Uiso 0.25 1 d P . 1 O9W O 0.1533(4) 0.0231(16) 0.1875(8) 0.099(4) Uiso 0.50 1 d P G 1 O10W O -0.0206(2) -0.4826(9) -0.0423(6) 0.055(2) Uiso 0.50 1 d P H 2 O11W O 0.1823(6) 0.663(2) -0.3129(13) 0.157(8) Uiso 0.50 1 d P I 2 O12W O 0.0098(5) -0.517(2) -0.1032(12) 0.067(6) Uiso 0.25 1 d P J 2 O13W O -0.0207(5) -0.576(2) -0.2032(11) 0.143(7) Uiso 0.50 1 d P K 2 O14W O 0.1411(5) 0.092(2) 0.1908(10) 0.129(6) Uiso 0.50 1 d P L 2 O15W O 0.2530(6) 0.698(3) -0.0618(14) 0.086(7) Uiso 0.25 1 d P . . O16W O 0.2139(8) 0.041(3) 0.2333(19) 0.124(11) Uiso 0.25 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.046(2) 0.040(2) 0.036(2) -0.0114(18) 0.0172(19) -0.0046(19) C11 0.046(3) 0.033(3) 0.025(3) 0.003(2) 0.014(2) 0.002(3) C12 0.050(4) 0.035(3) 0.021(3) 0.003(2) 0.013(3) -0.003(3) C13 0.062(4) 0.060(4) 0.024(3) -0.004(3) 0.016(3) -0.010(4) C14 0.055(4) 0.087(6) 0.038(4) -0.009(4) 0.017(3) -0.014(4) C15 0.045(4) 0.079(5) 0.034(3) 0.007(3) 0.014(3) 0.005(4) C16 0.051(4) 0.049(4) 0.026(3) 0.008(3) 0.015(3) 0.005(3) S1 0.0614(14) 0.191(4) 0.0548(13) -0.0342(18) 0.0114(11) -0.0374(18) C1 0.056(4) 0.034(3) 0.022(3) 0.001(2) 0.017(3) 0.000(3) O2 0.052(3) 0.035(2) 0.029(2) -0.0008(17) 0.0123(19) -0.0047(19) C21 0.040(3) 0.031(3) 0.030(3) -0.003(2) 0.019(2) -0.004(2) C22 0.035(3) 0.034(3) 0.026(3) 0.001(2) 0.015(2) -0.002(2) C23 0.035(3) 0.031(3) 0.028(3) 0.004(2) 0.016(2) 0.001(2) C24 0.049(3) 0.031(3) 0.026(3) -0.002(2) 0.020(3) -0.001(3) C25 0.051(4) 0.035(3) 0.024(3) -0.004(2) 0.017(3) -0.001(3) C26 0.046(3) 0.036(3) 0.028(3) 0.001(2) 0.021(3) -0.001(3) S2 0.0566(10) 0.0320(8) 0.0340(8) -0.0034(6) 0.0244(7) -0.0046(7) O21 0.090(4) 0.042(3) 0.025(2) -0.0058(19) 0.021(2) -0.016(2) O22 0.055(3) 0.040(2) 0.036(2) -0.0022(18) 0.021(2) -0.011(2) O23 0.066(3) 0.039(3) 0.076(3) -0.007(2) 0.043(3) -0.001(2) C2 0.038(3) 0.038(3) 0.029(3) 0.003(2) 0.015(2) -0.001(3) O3 0.044(2) 0.032(2) 0.034(2) 0.0007(17) 0.0181(18) -0.0059(18) C31 0.034(3) 0.036(3) 0.019(2) 0.003(2) 0.007(2) -0.009(2) C32 0.036(3) 0.037(3) 0.020(3) 0.001(2) 0.008(2) -0.004(2) C33 0.039(3) 0.039(3) 0.022(3) -0.003(2) 0.015(2) -0.006(3) C34 0.038(3) 0.041(3) 0.021(3) -0.001(2) 0.012(2) -0.007(3) C35 0.042(3) 0.033(3) 0.027(3) 0.003(2) 0.017(2) -0.001(2) C36 0.031(3) 0.041(3) 0.018(2) 0.002(2) 0.006(2) -0.003(2) S3 0.0572(10) 0.0353(8) 0.0302(7) -0.0016(6) 0.0243(7) -0.0086(7) O31 0.046(2) 0.047(3) 0.029(2) 0.0047(18) 0.0187(18) -0.009(2) O32 0.047(3) 0.040(2) 0.052(3) 0.015(2) 0.020(2) 0.002(2) O33 0.116(5) 0.044(3) 0.059(3) -0.025(2) 0.064(3) -0.032(3) C3 0.050(4) 0.036(3) 0.027(3) -0.004(2) 0.019(3) -0.008(3) O4 0.051(3) 0.043(2) 0.035(2) 0.0053(19) 0.023(2) -0.002(2) C41 0.048(3) 0.033(3) 0.035(3) -0.004(2) 0.023(3) 0.003(3) C42 0.057(4) 0.040(3) 0.027(3) -0.004(3) 0.020(3) 0.005(3) C43 0.047(4) 0.053(4) 0.038(3) -0.001(3) 0.018(3) 0.001(3) C44 0.055(4) 0.051(4) 0.038(3) 0.003(3) 0.023(3) -0.007(3) C45 0.052(4) 0.042(4) 0.033(3) 0.000(3) 0.021(3) -0.005(3) C46 0.058(4) 0.031(3) 0.027(3) -0.006(2) 0.024(3) -0.002(3) S4 0.0544(11) 0.0723(14) 0.0589(12) 0.0063(10) 0.0200(9) -0.0134(10) O41 0.057(4) 0.173(9) 0.150(8) 0.089(7) 0.008(4) -0.024(5) O42 0.095(5) 0.111(6) 0.093(5) -0.026(4) 0.064(4) -0.042(4) O43 0.095(5) 0.075(4) 0.100(5) -0.027(4) 0.048(4) -0.030(4) C4 0.051(4) 0.045(4) 0.038(3) 0.003(3) 0.024(3) 0.010(3) C11A 0.049(4) 0.047(4) 0.039(3) 0.000(3) 0.018(3) -0.002(3) N12A 0.050(4) 0.058(4) 0.062(4) 0.015(3) 0.015(3) -0.004(3) C13A 0.048(4) 0.063(5) 0.054(4) 0.018(4) 0.009(3) -0.007(4) C14A 0.047(4) 0.071(5) 0.047(4) 0.016(4) 0.003(3) -0.017(4) C15A 0.053(4) 0.064(5) 0.036(3) 0.005(3) 0.013(3) -0.006(4) C16A 0.053(4) 0.051(4) 0.034(3) -0.005(3) 0.016(3) -0.004(3) C21A 0.060(5) 0.084(6) 0.071(6) 0.031(5) 0.003(4) -0.024(5) C22A 0.098(8) 0.171(14) 0.106(9) 0.050(9) -0.016(7) -0.091(9) C23A 0.100(9) 0.206(18) 0.117(11) 0.035(12) -0.005(8) -0.079(11) C24A 0.062(7) 0.23(2) 0.125(12) 0.028(13) 0.002(7) -0.046(10) C25A 0.050(5) 0.101(8) 0.060(5) 0.019(5) -0.010(4) -0.010(5) N26A 0.099(7) 0.119(8) 0.088(7) 0.030(6) 0.008(6) 0.000(6) C41A 0.065(4) 0.039(4) 0.045(4) -0.003(3) 0.027(3) 0.000(3) C42A 0.076(5) 0.047(4) 0.054(4) 0.012(3) 0.036(4) -0.001(4) N43A 0.120(7) 0.049(4) 0.075(5) 0.003(4) 0.057(5) -0.003(4) C44A 0.119(8) 0.038(4) 0.049(4) 0.001(3) 0.036(5) 0.012(5) C45A 0.083(5) 0.042(4) 0.033(3) -0.008(3) 0.017(3) 0.019(4) C46A 0.069(5) 0.038(4) 0.034(3) -0.008(3) 0.017(3) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C11 1.353(7) . ? C11 C16 1.387(9) . ? C11 C12 1.405(8) . ? C12 C13 1.394(9) . ? C12 C1 1.507(9) . ? C13 C14 1.402(10) . ? C14 C15 1.372(10) . ? C14 S1 1.764(8) . ? C15 C16 1.394(10) . ? C16 C4 1.519(9) . ? S1 O11" 1.440(7) . ? S1 O12' 1.442(7) . ? S1 O11 1.451(7) . ? S1 O12" 1.454(7) . ? S1 O13' 1.455(7) . ? S1 O13 1.457(7) . ? S1 O12 1.463(7) . ? S1 O13" 1.467(7) . ? S1 O11' 1.473(7) . ? C1 C26 1.508(8) . ? O2 C21 1.376(7) . ? C21 C22 1.390(8) . ? C21 C26 1.400(8) . ? C22 C23 1.388(8) . ? C22 C2 1.537(8) . ? C23 C24 1.390(8) . ? C24 C25 1.385(8) . ? C24 S2 1.765(6) . ? C25 C26 1.386(8) . ? S2 O23 1.451(5) . ? S2 O21 1.451(5) . ? S2 O22 1.453(4) . ? C2 C36 1.525(8) . ? O3 C31 1.393(7) . ? C31 C36 1.382(8) . ? C31 C32 1.396(8) . ? C32 C33 1.395(8) . ? C32 C3 1.510(8) . ? C33 C34 1.395(8) . ? C34 C35 1.387(8) . ? C34 S3 1.757(6) . ? C35 C36 1.392(8) . ? S3 O31 1.452(5) . ? S3 O32 1.456(5) . ? S3 O33 1.461(5) . ? C3 C46 1.508(9) . ? O4 C41 1.370(7) . ? C41 C42 1.395(9) . ? C41 C46 1.401(8) . ? C42 C43 1.396(10) . ? C42 C4 1.519(9) . ? C43 C44 1.385(9) . ? C44 C45 1.394(9) . ? C44 S4 1.752(7) . ? C45 C46 1.384(9) . ? S4 O41 1.418(8) . ? S4 O42 1.423(7) . ? S4 O43 1.443(7) . ? C11A N12A 1.343(9) . ? C11A C16A 1.398(10) . ? C11A C41A 1.472(10) . ? N12A C13A 1.345(9) . ? C13A C14A 1.374(10) . ? C13A C21A 1.468(11) . ? C14A C15A 1.353(10) . ? C15A C16A 1.398(10) . ? C15A C31B 1.485(10) . ? C15A C31A 1.489(10) . ? C21A N26A 1.369(12) . ? C21A C22A 1.377(13) . ? C22A C23A 1.371(15) . ? C23A C24A 1.40(2) . ? C24A C25A 1.261(18) . ? C25A N26A 1.303(12) . ? C31A N32A 1.298(14) . ? C31A C36A 1.439(15) . ? N32A C33A 1.358(14) . ? C33A C34A 1.316(15) . ? C34A C35A 1.435(15) . ? C35A C36A 1.397(14) . ? C31B N36B 1.287(16) . ? C31B C32B 1.424(17) . ? C32B C33B 1.392(16) . ? C33B C34B 1.432(17) . ? C34B C35B 1.312(17) . ? C35B N36B 1.368(16) . ? C41A C42A 1.383(10) . ? C41A C46A 1.383(10) . ? C42A N43A 1.316(10) . ? N43A C44A 1.353(13) . ? C44A C45A 1.362(12) . ? C45A C46A 1.391(10) . ? O8W O8W 1.14(4) 2_554 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C11 C16 116.2(5) . . ? O1 C11 C12 121.7(5) . . ? C16 C11 C12 122.0(6) . . ? C13 C12 C11 117.7(6) . . ? C13 C12 C1 120.2(6) . . ? C11 C12 C1 122.1(5) . . ? C12 C13 C14 120.3(6) . . ? C15 C14 C13 121.0(7) . . ? C15 C14 S1 119.6(5) . . ? C13 C14 S1 119.3(5) . . ? C14 C15 C16 119.9(7) . . ? C11 C16 C15 119.1(6) . . ? C11 C16 C4 120.9(6) . . ? C15 C16 C4 119.8(6) . . ? O11" S1 O12' 142.2(6) . . ? O11" S1 O11 77.7(6) . . ? O12' S1 O11 82.1(6) . . ? O11" S1 O12" 112.6(4) . . ? O12' S1 O12" 45.5(7) . . ? O11 S1 O12" 37.5(6) . . ? O11" S1 O13' 64.1(7) . . ? O12' S1 O13' 113.3(4) . . ? O11 S1 O13' 134.6(6) . . ? O12" S1 O13' 144.2(6) . . ? O11" S1 O13 36.4(6) . . ? O12' S1 O13 135.2(6) . . ? O11 S1 O13 112.3(4) . . ? O12" S1 O13 140.4(6) . . ? O13' S1 O13 28.1(7) . . ? O11" S1 O12 138.5(6) . . ? O12' S1 O12 31.4(7) . . ? O11 S1 O12 111.9(4) . . ? O12" S1 O12 76.6(6) . . ? O13' S1 O12 84.7(7) . . ? O13 S1 O12 111.1(4) . . ? O11" S1 O13" 111.6(4) . . ? O12' S1 O13" 66.5(7) . . ? O11 S1 O13" 139.4(6) . . ? O12" S1 O13" 110.2(4) . . ? O13' S1 O13" 50.0(7) . . ? O13 S1 O13" 77.7(6) . . ? O12 S1 O13" 35.6(6) . . ? O11" S1 O11' 47.9(7) . . ? O12' S1 O11' 111.5(4) . . ? O11 S1 O11' 31.0(6) . . ? O12" S1 O11' 68.3(7) . . ? O13' S1 O11' 110.5(4) . . ? O13 S1 O11' 84.0(6) . . ? O12 S1 O11' 137.7(6) . . ? O13" S1 O11' 146.3(6) . . ? O11" S1 C14 108.3(4) . . ? O12' S1 C14 108.1(4) . . ? O11 S1 C14 107.5(4) . . ? O12" S1 C14 107.4(4) . . ? O13' S1 C14 107.2(4) . . ? O13 S1 C14 107.1(4) . . ? O12 S1 C14 106.6(3) . . ? O13" S1 C14 106.4(4) . . ? O11' S1 C14 105.9(3) . . ? C12 C1 C26 114.7(5) . . ? O2 C21 C22 122.3(5) . . ? O2 C21 C26 115.5(5) . . ? C22 C21 C26 122.2(5) . . ? C23 C22 C21 118.5(5) . . ? C23 C22 C2 120.0(5) . . ? C21 C22 C2 121.4(5) . . ? C22 C23 C24 120.5(5) . . ? C25 C24 C23 119.9(5) . . ? C25 C24 S2 120.6(4) . . ? C23 C24 S2 119.5(4) . . ? C24 C25 C26 121.2(5) . . ? C25 C26 C21 117.7(5) . . ? C25 C26 C1 120.8(5) . . ? C21 C26 C1 121.5(5) . . ? O23 S2 O21 113.0(3) . . ? O23 S2 O22 111.9(3) . . ? O21 S2 O22 111.7(3) . . ? O23 S2 C24 106.5(3) . . ? O21 S2 C24 106.8(3) . . ? O22 S2 C24 106.4(3) . . ? C36 C2 C22 109.8(5) . . ? C36 C31 O3 116.9(5) . . ? C36 C31 C32 122.7(5) . . ? O3 C31 C32 120.4(5) . . ? C33 C32 C31 117.7(5) . . ? C33 C32 C3 118.6(5) . . ? C31 C32 C3 123.5(5) . . ? C34 C33 C32 120.4(5) . . ? C35 C34 C33 120.5(5) . . ? C35 C34 S3 119.8(5) . . ? C33 C34 S3 119.6(4) . . ? C34 C35 C36 120.0(6) . . ? C31 C36 C35 118.7(5) . . ? C31 C36 C2 122.4(5) . . ? C35 C36 C2 118.9(5) . . ? O31 S3 O32 112.1(3) . . ? O31 S3 O33 111.4(3) . . ? O32 S3 O33 112.8(3) . . ? O31 S3 C34 106.6(3) . . ? O32 S3 C34 107.3(3) . . ? O33 S3 C34 106.1(3) . . ? C46 C3 C32 111.5(5) . . ? O4 C41 C42 123.2(5) . . ? O4 C41 C46 115.1(5) . . ? C42 C41 C46 121.6(6) . . ? C41 C42 C43 117.8(6) . . ? C41 C42 C4 125.1(6) . . ? C43 C42 C4 117.0(6) . . ? C44 C43 C42 121.9(6) . . ? C43 C44 C45 118.6(6) . . ? C43 C44 S4 121.3(5) . . ? C45 C44 S4 119.9(5) . . ? C46 C45 C44 121.5(6) . . ? C45 C46 C41 118.4(6) . . ? C45 C46 C3 120.4(5) . . ? C41 C46 C3 121.0(6) . . ? O41 S4 O42 113.1(6) . . ? O41 S4 O43 111.5(6) . . ? O42 S4 O43 111.0(5) . . ? O41 S4 C44 107.7(4) . . ? O42 S4 C44 107.7(4) . . ? O43 S4 C44 105.4(4) . . ? C42 C4 C16 109.4(5) . . ? N12A C11A C16A 120.7(6) . . ? N12A C11A C41A 118.2(6) . . ? C16A C11A C41A 121.1(6) . . ? C11A N12A C13A 119.1(6) . . ? N12A C13A C14A 122.2(7) . . ? N12A C13A C21A 117.3(7) . . ? C14A C13A C21A 120.5(7) . . ? C15A C14A C13A 119.8(7) . . ? C14A C15A C16A 118.8(7) . . ? C14A C15A C31B 125.1(8) . . ? C16A C15A C31B 115.3(8) . . ? C14A C15A C31A 117.2(8) . . ? C16A C15A C31A 123.7(7) . . ? C31B C15A C31A 16.6(6) . . ? C11A C16A C15A 119.1(6) . . ? N26A C21A C22A 116.0(9) . . ? N26A C21A C13A 123.4(8) . . ? C22A C21A C13A 120.5(8) . . ? C23A C22A C21A 121.5(12) . . ? C22A C23A C24A 116.5(13) . . ? C25A C24A C23A 120.9(11) . . ? C24A C25A N26A 123.1(11) . . ? C25A N26A C21A 121.7(10) . . ? N32A C31A C36A 116.8(8) . . ? N32A C31A C15A 124.5(10) . . ? C36A C31A C15A 118.6(10) . . ? C31A N32A C33A 125.0(10) . . ? C34A C33A N32A 121.4(11) . . ? C33A C34A C35A 118.8(11) . . ? C36A C35A C34A 118.4(11) . . ? C35A C36A C31A 119.6(10) . . ? N36B C31B C32B 126.1(14) . . ? N36B C31B C15A 124.1(14) . . ? C32B C31B C15A 109.1(12) . . ? C33B C32B C31B 110.1(17) . . ? C32B C33B C34B 124(2) . . ? C35B C34B C33B 118(2) . . ? C34B C35B N36B 120(2) . . ? C31B N36B C35B 121.2(18) . . ? C42A C41A C46A 117.8(7) . . ? C42A C41A C11A 118.8(7) . . ? C46A C41A C11A 123.4(6) . . ? N43A C42A C41A 121.6(8) . . ? C42A N43A C44A 122.0(8) . . ? N43A C44A C45A 118.9(8) . . ? C44A C45A C46A 120.3(8) . . ? C41A C46A C45A 119.4(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C11 C12 C13 178.3(5) . . . . ? C16 C11 C12 C13 -0.7(9) . . . . ? O1 C11 C12 C1 -1.6(9) . . . . ? C16 C11 C12 C1 179.4(5) . . . . ? C11 C12 C13 C14 -0.6(9) . . . . ? C1 C12 C13 C14 179.4(6) . . . . ? C12 C13 C14 C15 1.5(11) . . . . ? C12 C13 C14 S1 178.9(5) . . . . ? C13 C14 C15 C16 -1.2(11) . . . . ? S1 C14 C15 C16 -178.5(5) . . . . ? O1 C11 C16 C15 -178.1(6) . . . . ? C12 C11 C16 C15 1.0(9) . . . . ? O1 C11 C16 C4 7.2(8) . . . . ? C12 C11 C16 C4 -173.7(6) . . . . ? C14 C15 C16 C11 0.0(10) . . . . ? C14 C15 C16 C4 174.7(6) . . . . ? C15 C14 S1 O11" -88.7(9) . . . . ? C13 C14 S1 O11" 94.0(9) . . . . ? C15 C14 S1 O12' 81.1(9) . . . . ? C13 C14 S1 O12' -96.3(9) . . . . ? C15 C14 S1 O11 -6.1(10) . . . . ? C13 C14 S1 O11 176.5(9) . . . . ? C15 C14 S1 O12" 33.2(9) . . . . ? C13 C14 S1 O12" -144.1(9) . . . . ? C15 C14 S1 O13' -156.4(9) . . . . ? C13 C14 S1 O13' 26.2(9) . . . . ? C15 C14 S1 O13 -127.0(9) . . . . ? C13 C14 S1 O13 55.6(9) . . . . ? C15 C14 S1 O12 114.0(9) . . . . ? C13 C14 S1 O12 -63.4(9) . . . . ? C15 C14 S1 O13" 151.2(9) . . . . ? C13 C14 S1 O13" -26.2(9) . . . . ? C15 C14 S1 O11' -38.5(9) . . . . ? C13 C14 S1 O11' 144.2(9) . . . . ? C13 C12 C1 C26 90.0(7) . . . . ? C11 C12 C1 C26 -90.0(7) . . . . ? O2 C21 C22 C23 179.3(5) . . . . ? C26 C21 C22 C23 0.6(8) . . . . ? O2 C21 C22 C2 -4.0(8) . . . . ? C26 C21 C22 C2 177.3(5) . . . . ? C21 C22 C23 C24 -0.2(8) . . . . ? C2 C22 C23 C24 -176.9(5) . . . . ? C22 C23 C24 C25 0.2(9) . . . . ? C22 C23 C24 S2 178.8(4) . . . . ? C23 C24 C25 C26 -0.6(9) . . . . ? S2 C24 C25 C26 -179.2(5) . . . . ? C24 C25 C26 C21 0.9(9) . . . . ? C24 C25 C26 C1 178.0(6) . . . . ? O2 C21 C26 C25 -179.7(5) . . . . ? C22 C21 C26 C25 -1.0(9) . . . . ? O2 C21 C26 C1 3.2(8) . . . . ? C22 C21 C26 C1 -178.0(5) . . . . ? C12 C1 C26 C25 -87.9(7) . . . . ? C12 C1 C26 C21 89.1(7) . . . . ? C25 C24 S2 O23 -124.3(5) . . . . ? C23 C24 S2 O23 57.0(5) . . . . ? C25 C24 S2 O21 -3.3(6) . . . . ? C23 C24 S2 O21 178.1(5) . . . . ? C25 C24 S2 O22 116.1(5) . . . . ? C23 C24 S2 O22 -62.5(5) . . . . ? C23 C22 C2 C36 87.9(6) . . . . ? C21 C22 C2 C36 -88.7(6) . . . . ? C36 C31 C32 C33 0.5(8) . . . . ? O3 C31 C32 C33 -179.6(5) . . . . ? C36 C31 C32 C3 175.3(5) . . . . ? O3 C31 C32 C3 -4.7(8) . . . . ? C31 C32 C33 C34 -0.7(8) . . . . ? C3 C32 C33 C34 -175.8(5) . . . . ? C32 C33 C34 C35 -0.2(8) . . . . ? C32 C33 C34 S3 -179.3(4) . . . . ? C33 C34 C35 C36 1.5(8) . . . . ? S3 C34 C35 C36 -179.5(4) . . . . ? O3 C31 C36 C35 -179.2(5) . . . . ? C32 C31 C36 C35 0.7(8) . . . . ? O3 C31 C36 C2 3.6(7) . . . . ? C32 C31 C36 C2 -176.5(5) . . . . ? C34 C35 C36 C31 -1.7(8) . . . . ? C34 C35 C36 C2 175.6(5) . . . . ? C22 C2 C36 C31 91.4(6) . . . . ? C22 C2 C36 C35 -85.8(6) . . . . ? C35 C34 S3 O31 154.5(5) . . . . ? C33 C34 S3 O31 -26.5(5) . . . . ? C35 C34 S3 O32 -85.3(5) . . . . ? C33 C34 S3 O32 93.8(5) . . . . ? C35 C34 S3 O33 35.6(6) . . . . ? C33 C34 S3 O33 -145.3(5) . . . . ? C33 C32 C3 C46 86.5(6) . . . . ? C31 C32 C3 C46 -88.3(7) . . . . ? O4 C41 C42 C43 179.7(6) . . . . ? C46 C41 C42 C43 -0.3(9) . . . . ? O4 C41 C42 C4 -3.9(9) . . . . ? C46 C41 C42 C4 176.1(6) . . . . ? C41 C42 C43 C44 0.0(10) . . . . ? C4 C42 C43 C44 -176.7(6) . . . . ? C42 C43 C44 C45 0.2(10) . . . . ? C42 C43 C44 S4 176.5(5) . . . . ? C43 C44 C45 C46 -0.1(10) . . . . ? S4 C44 C45 C46 -176.5(5) . . . . ? C44 C45 C46 C41 -0.2(9) . . . . ? C44 C45 C46 C3 176.0(6) . . . . ? O4 C41 C46 C45 -179.6(5) . . . . ? C42 C41 C46 C45 0.4(9) . . . . ? O4 C41 C46 C3 4.2(8) . . . . ? C42 C41 C46 C3 -175.8(5) . . . . ? C32 C3 C46 C45 -81.9(7) . . . . ? C32 C3 C46 C41 94.2(6) . . . . ? C43 C44 S4 O41 7.1(9) . . . . ? C45 C44 S4 O41 -176.6(7) . . . . ? C43 C44 S4 O42 129.4(7) . . . . ? C45 C44 S4 O42 -54.3(7) . . . . ? C43 C44 S4 O43 -112.1(7) . . . . ? C45 C44 S4 O43 64.2(7) . . . . ? C41 C42 C4 C16 -96.3(7) . . . . ? C43 C42 C4 C16 80.1(7) . . . . ? C11 C16 C4 C42 83.5(7) . . . . ? C15 C16 C4 C42 -91.1(7) . . . . ? C16A C11A N12A C13A -1.7(11) . . . . ? C41A C11A N12A C13A 179.0(7) . . . . ? C11A N12A C13A C14A -1.9(13) . . . . ? C11A N12A C13A C21A 177.5(8) . . . . ? N12A C13A C14A C15A 4.9(14) . . . . ? C21A C13A C14A C15A -174.5(9) . . . . ? C13A C14A C15A C16A -4.0(13) . . . . ? C13A C14A C15A C31B -173.0(10) . . . . ? C13A C14A C15A C31A 169.8(8) . . . . ? N12A C11A C16A C15A 2.4(11) . . . . ? C41A C11A C16A C15A -178.3(7) . . . . ? C14A C15A C16A C11A 0.5(11) . . . . ? C31B C15A C16A C11A 170.6(9) . . . . ? C31A C15A C16A C11A -172.9(7) . . . . ? N12A C13A C21A N26A -170.7(10) . . . . ? C14A C13A C21A N26A 8.7(17) . . . . ? N12A C13A C21A C22A 4.6(18) . . . . ? C14A C13A C21A C22A -175.9(13) . . . . ? N26A C21A C22A C23A -1(2) . . . . ? C13A C21A C22A C23A -176.4(16) . . . . ? C21A C22A C23A C24A -1(3) . . . . ? C22A C23A C24A C25A 0(3) . . . . ? C23A C24A C25A N26A 3(3) . . . . ? C24A C25A N26A C21A -5(2) . . . . ? C22A C21A N26A C25A 4(2) . . . . ? C13A C21A N26A C25A 179.4(11) . . . . ? C14A C15A C31A N32A -19.9(11) . . . . ? C16A C15A C31A N32A 153.6(7) . . . . ? C31B C15A C31A N32A -142(3) . . . . ? C14A C15A C31A C36A 159.0(7) . . . . ? C16A C15A C31A C36A -27.5(11) . . . . ? C31B C15A C31A C36A 36(3) . . . . ? C36A C31A N32A C33A 0.2(3) . . . . ? C15A C31A N32A C33A 179.1(8) . . . . ? C31A N32A C33A C34A 0.4(3) . . . . ? N32A C33A C34A C35A -0.9(7) . . . . ? C33A C34A C35A C36A 0.9(9) . . . . ? C34A C35A C36A C31A -0.3(9) . . . . ? N32A C31A C36A C35A -0.2(7) . . . . ? C15A C31A C36A C35A -179.2(8) . . . . ? C14A C15A C31B N36B -142.8(11) . . . . ? C16A C15A C31B N36B 47.8(13) . . . . ? C31A C15A C31B N36B -76(3) . . . . ? C14A C15A C31B C32B 28.8(13) . . . . ? C16A C15A C31B C32B -140.6(8) . . . . ? C31A C15A C31B C32B 95(3) . . . . ? N36B C31B C32B C33B 0.1(3) . . . . ? C15A C31B C32B C33B -171.3(12) . . . . ? C31B C32B C33B C34B 0.1(3) . . . . ? C32B C33B C34B C35B -0.2(6) . . . . ? C33B C34B C35B N36B 0.2(8) . . . . ? C32B C31B N36B C35B -0.1(7) . . . . ? C15A C31B N36B C35B 170.1(14) . . . . ? C34B C35B N36B C31B -0.1(8) . . . . ? N12A C11A C41A C42A 23.5(10) . . . . ? C16A C11A C41A C42A -155.8(7) . . . . ? N12A C11A C41A C46A -155.5(7) . . . . ? C16A C11A C41A C46A 25.2(10) . . . . ? C46A C41A C42A N43A 0.1(11) . . . . ? C11A C41A C42A N43A -179.0(7) . . . . ? C41A C42A N43A C44A -1.5(12) . . . . ? C42A N43A C44A C45A 2.3(12) . . . . ? N43A C44A C45A C46A -1.7(11) . . . . ? C42A C41A C46A C45A 0.4(10) . . . . ? C11A C41A C46A C45A 179.4(6) . . . . ? C44A C45A C46A C41A 0.4(10) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.84 1.85 2.688(6) 178.7 . O2 H2 O3 0.84 1.94 2.724(6) 153.9 . O3 H3 O4 0.84 2.00 2.777(6) 154.4 . O4 H4 O1 0.84 2.18 2.855(6) 136.8 . O4 H4 O1W 0.84 2.18 2.783(6) 129.1 . N26A H26A O3W 0.88 2.64 3.493(16) 163.4 . N32A H32A O3W 0.88 2.09 2.931(15) 159.8 . N43A H43A O11W 0.88 1.94 2.82(3) 177.2 . _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.08 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.390 _refine_diff_density_min -1.057 _refine_diff_density_rms 0.125