# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Coleman, A. W.' _publ_contact_author_email Anthony.Coleman@univ-lyon1.fr _publ_author_name A.W.Coleman data_nab1_17_new _database_code_depnum_ccdc_archive 'CCDC 787974' #TrackingRef '- complex_1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H20 O16 S4, 3(C12 H9 N2), H5 O2, 2(H2 O)' _chemical_formula_sum 'C64 H56 N6 O20 S4' _chemical_formula_weight 1357.39 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' 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' N N 0.0061 0.0033 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4679(9) _cell_length_b 15.7447(7) _cell_length_c 15.7561(9) _cell_angle_alpha 99.217(3) _cell_angle_beta 108.401(2) _cell_angle_gamma 112.951(2) _cell_volume 2966.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9319 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 24.71 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1412 _exptl_absorpt_coefficient_mu 0.247 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaApexII _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18813 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_sigmaI/netI 0.1071 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 24.69 _reflns_number_total 10003 _reflns_number_gt 6556 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; One of the sulfonate group is probably disordered. We were unable to resolve disorder into two sites (an attempt results in 'non-positive-define' ADP), so the long ellipsoids remained. 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^ > 2\s(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^)+(0.0598P)^2^+13.0408P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10003 _refine_ls_number_parameters 887 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1381 _refine_ls_R_factor_gt 0.0857 _refine_ls_wR_factor_ref 0.2002 _refine_ls_wR_factor_gt 0.1791 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.004 _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 S1D S 0.38361(12) 0.40778(10) 0.08907(10) 0.0218(3) Uani 1 1 d . . . S1A S 0.14748(12) 0.56666(9) -0.30371(10) 0.0205(3) Uani 1 1 d . . . S1B S -0.42665(12) 0.15439(10) -0.55538(10) 0.0204(3) Uani 1 1 d . . . S1C S -0.20743(13) 0.06845(12) -0.09898(11) 0.0343(4) Uani 1 1 d . . . O4B O -0.0632(3) 0.0554(3) -0.4933(3) 0.0212(9) Uani 1 1 d . . . H4B H -0.0606 0.0251 -0.4540 0.032 Uiso 1 1 calc R . . O1A O 0.2355(3) 0.6181(3) -0.2094(3) 0.0215(9) Uani 1 1 d . . . O2A O 0.0407(3) 0.5447(3) -0.3050(3) 0.0281(10) Uani 1 1 d . . . O4A O 0.1461(3) 0.1936(3) -0.4414(3) 0.0231(9) Uani 1 1 d . . . H4A H 0.0845 0.1532 -0.4854 0.035 Uiso 1 1 calc R . . O4C O -0.0154(3) -0.0240(3) -0.3581(3) 0.0237(9) Uani 1 1 d . . . H4C H 0.0533 0.0113 -0.3343 0.036 Uiso 1 1 calc R . . O2D O 0.3664(4) 0.4915(3) 0.0807(3) 0.0309(10) Uani 1 1 d . . . O3D O 0.5013(3) 0.4339(3) 0.1236(3) 0.0247(9) Uani 1 1 d . . . O1D O 0.3321(3) 0.3555(3) 0.1431(3) 0.0286(10) Uani 1 1 d . . . O4D O 0.1886(3) 0.1262(3) -0.2937(3) 0.0236(9) Uani 1 1 d . . . H4D H 0.1977 0.1556 -0.3328 0.035 Uiso 1 1 calc R . . O1B O -0.4061(3) 0.2313(3) -0.5996(3) 0.0239(9) Uani 1 1 d . . . O2B O -0.4291(3) 0.1857(3) -0.4645(3) 0.0257(9) Uani 1 1 d . . . O3B O -0.5245(3) 0.0627(3) -0.6191(3) 0.0244(9) Uani 1 1 d . . . O3A O 0.1688(4) 0.6153(3) -0.3718(3) 0.0305(10) Uani 1 1 d . . . N2X N -0.1258(4) 0.3399(3) -0.2529(3) 0.0276(12) Uani 1 1 d . . . C6A C 0.1440(5) 0.2799(4) -0.4085(4) 0.0192(12) Uani 1 1 d . . . O2C O -0.1273(4) 0.0987(3) -0.0044(3) 0.0408(12) Uani 1 1 d . . . N1X N -0.1490(4) 0.4987(3) -0.1902(3) 0.0240(11) Uani 1 1 d . . . H1X1 H -0.200(5) 0.449(4) -0.250(4) 0.029 Uiso 1 1 d . . . C1A C 0.2310(4) 0.3479(4) -0.3242(4) 0.0146(11) Uani 1 1 d . . . C5A C 0.0585(4) 0.2958(4) -0.4621(4) 0.0167(12) Uani 1 1 d . . . C6C C -0.0574(5) 0.0003(3) -0.2961(4) 0.0171(12) Uani 1 1 d . . . C4D C 0.3474(5) 0.3560(4) -0.0973(4) 0.0204(12) Uani 1 1 d . . . H4D1 H 0.3967 0.4227 -0.0833 0.024 Uiso 1 1 calc R . . C7C C 0.1255(5) 0.0534(4) -0.1563(4) 0.0215(13) Uani 1 1 d . . . H7C1 H 0.1368 0.0105 -0.2008 0.026 Uiso 1 1 calc R . . H7C2 H 0.1402 0.0370 -0.0970 0.026 Uiso 1 1 calc R . . C7A C -0.0382(4) 0.2211(4) -0.5525(4) 0.0173(12) Uani 1 1 d . . . H7A1 H -0.0154 0.1771 -0.5822 0.021 Uiso 1 1 calc R . . H7A2 H -0.0588 0.2551 -0.5970 0.021 Uiso 1 1 calc R . . C4X C 0.0333(5) 0.5802(4) -0.0668(4) 0.0273(14) Uani 1 1 d . . . C6B C -0.1458(4) 0.0808(4) -0.5040(4) 0.0158(11) Uani 1 1 d . . . C3D C 0.3223(4) 0.3239(4) -0.0266(4) 0.0188(12) Uani 1 1 d . . . C2B C -0.2249(4) 0.1831(4) -0.5507(4) 0.0193(12) Uani 1 1 d . . . H2B H -0.2227 0.2363 -0.5728 0.023 Uiso 1 1 calc R . . C2C C -0.2104(5) 0.0069(4) -0.2724(4) 0.0199(12) Uani 1 1 d . . . H2C H -0.2839 -0.0024 -0.2964 0.024 Uiso 1 1 calc R . . C5B C -0.2344(5) 0.0274(4) -0.4821(4) 0.0186(12) Uani 1 1 d . . . C1C C -0.1667(5) -0.0146(4) -0.3345(4) 0.0177(12) Uani 1 1 d . . . C4A C 0.0615(5) 0.3849(4) -0.4263(4) 0.0200(12) Uani 1 1 d . . . H4A1 H 0.0051 0.3987 -0.4606 0.024 Uiso 1 1 calc R . . C7D C 0.3236(4) 0.3292(4) -0.2666(4) 0.0173(12) Uani 1 1 d . . . H7D1 H 0.3305 0.2805 -0.3089 0.021 Uiso 1 1 calc R . . H7D2 H 0.3943 0.3904 -0.2388 0.021 Uiso 1 1 calc R . . C4B C -0.3177(4) 0.0521(4) -0.4983(4) 0.0184(12) Uani 1 1 d . . . H4B1 H -0.3791 0.0162 -0.4857 0.022 Uiso 1 1 calc R . . C2A C 0.2306(4) 0.4356(4) -0.2907(4) 0.0182(12) Uani 1 1 d . . . H2A H 0.2883 0.4835 -0.2331 0.022 Uiso 1 1 calc R . . C5D C 0.3016(4) 0.2922(4) -0.1879(4) 0.0188(12) Uani 1 1 d . . . C9X C -0.0516(5) 0.4991(4) -0.1461(4) 0.0207(12) Uani 1 1 d . . . C3C C -0.1478(5) 0.0418(4) -0.1756(4) 0.0201(13) Uani 1 1 d . . . C5C C 0.0066(5) 0.0346(4) -0.1989(4) 0.0212(13) Uani 1 1 d . . . C7B C -0.2371(5) -0.0533(4) -0.4407(4) 0.0187(12) Uani 1 1 d . . . H7B1 H -0.2102 -0.0919 -0.4724 0.022 Uiso 1 1 calc R . . H7B2 H -0.3144 -0.0973 -0.4534 0.022 Uiso 1 1 calc R . . C1D C 0.2066(4) 0.1597(4) -0.1354(4) 0.0189(12) Uani 1 1 d . . . C3A C 0.1454(5) 0.4523(4) -0.3421(4) 0.0190(12) Uani 1 1 d . . . C1B C -0.1387(5) 0.1604(4) -0.5365(4) 0.0181(12) Uani 1 1 d . . . C10X C 0.0754(5) 0.3383(5) -0.1690(5) 0.0321(15) Uani 1 1 d . . . H10X H 0.1426 0.3362 -0.1406 0.039 Uiso 1 1 calc R . . C2D C 0.2519(4) 0.2260(4) -0.0458(4) 0.0196(12) Uani 1 1 d . . . H2D H 0.2347 0.2044 0.0028 0.024 Uiso 1 1 calc R . . C4C C -0.0414(5) 0.0554(4) -0.1394(4) 0.0256(14) Uani 1 1 d . . . H4C1 H 0.0003 0.0792 -0.0729 0.031 Uiso 1 1 calc R . . C7X C 0.0648(5) 0.4212(4) -0.1353(4) 0.0259(14) Uani 1 1 d . . . C1X C -0.1712(5) 0.5688(4) -0.1596(4) 0.0268(14) Uani 1 1 d . . . H1X H -0.2411 0.5646 -0.1925 0.032 Uiso 1 1 calc R . . C11X C -0.0126(6) 0.2616(4) -0.2428(4) 0.0333(15) Uani 1 1 d . . . H11X H -0.0064 0.2058 -0.2670 0.040 Uiso 1 1 calc R . . C6D C 0.2319(4) 0.1934(4) -0.2055(4) 0.0190(12) Uani 1 1 d . . . C3B C -0.3141(4) 0.1290(4) -0.5328(4) 0.0175(12) Uani 1 1 d . . . C8X C -0.0379(5) 0.4169(4) -0.1803(4) 0.0232(13) Uani 1 1 d . . . C12X C -0.1115(5) 0.2643(4) -0.2831(4) 0.0278(14) Uani 1 1 d . . . H12X H -0.1714 0.2095 -0.3346 0.033 Uiso 1 1 calc R . . O1C O -0.2322(5) 0.1452(5) -0.1208(4) 0.0653(17) Uani 1 1 d . . . C3X C 0.0081(6) 0.6545(4) -0.0352(4) 0.0338(16) Uani 1 1 d . . . H3X H 0.0629 0.7098 0.0183 0.041 Uiso 1 1 calc R . . O3C O -0.3068(5) -0.0202(4) -0.1225(5) 0.116(3) Uani 1 1 d . . . C6X C 0.1521(5) 0.5055(4) -0.0567(4) 0.0305(15) Uani 1 1 d . . . H6X H 0.2216 0.5077 -0.0271 0.037 Uiso 1 1 calc R . . C2X C -0.0927(6) 0.6483(4) -0.0795(4) 0.0309(15) Uani 1 1 d . . . H2X H -0.1091 0.6975 -0.0561 0.037 Uiso 1 1 calc R . . C5X C 0.1370(5) 0.5817(4) -0.0242(4) 0.0276(14) Uani 1 1 d . . . H5X H 0.1960 0.6367 0.0276 0.033 Uiso 1 1 calc R . . N2Z N 0.4681(4) 0.9120(3) 0.2523(3) 0.0241(11) Uani 1 1 d . . . H2Z1 H 0.484(5) 0.969(5) 0.283(4) 0.029 Uiso 1 1 d . . . N1Z N 0.5946(4) 1.0751(3) 0.2240(3) 0.0227(11) Uani 1 1 d . . . C9Z C 0.5678(5) 0.9880(4) 0.1659(4) 0.0220(13) Uani 1 1 d . . . C7Z C 0.4792(5) 0.8087(4) 0.1313(4) 0.0255(14) Uani 1 1 d . . . C1Z C 0.6568(5) 1.1531(4) 0.2082(4) 0.0261(14) Uani 1 1 d . . . H1Z H 0.6781 1.2154 0.2486 0.031 Uiso 1 1 calc R . . C3Z C 0.6658(5) 1.0613(4) 0.0785(5) 0.0340(16) Uani 1 1 d . . . H3Z H 0.6897 1.0578 0.0290 0.041 Uiso 1 1 calc R . . C10Z C 0.4226(5) 0.7299(4) 0.1579(4) 0.0323(16) Uani 1 1 d . . . H10Z H 0.4081 0.6663 0.1267 0.039 Uiso 1 1 calc R . . C6Z C 0.5142(5) 0.8004(4) 0.0563(4) 0.0265(14) Uani 1 1 d . . . H6Z H 0.4969 0.7379 0.0193 0.032 Uiso 1 1 calc R . . C8Z C 0.5027(5) 0.9019(4) 0.1835(4) 0.0207(12) Uani 1 1 d . . . C5Z C 0.5704(5) 0.8789(4) 0.0381(4) 0.0271(14) Uani 1 1 d . . . H5Z H 0.5906 0.8710 -0.0134 0.033 Uiso 1 1 calc R . . C11Z C 0.3878(5) 0.7435(4) 0.2284(4) 0.0353(16) Uani 1 1 d . . . H11Z H 0.3483 0.6897 0.2451 0.042 Uiso 1 1 calc R . . C4Z C 0.6022(5) 0.9755(4) 0.0931(4) 0.0265(14) Uani 1 1 d . . . C2Z C 0.6926(5) 1.1499(4) 0.1368(4) 0.0308(15) Uani 1 1 d . . . H2Z H 0.7355 1.2085 0.1281 0.037 Uiso 1 1 calc R . . C12Z C 0.4118(5) 0.8374(4) 0.2746(4) 0.0323(15) Uani 1 1 d . . . H12Z H 0.3872 0.8478 0.3227 0.039 Uiso 1 1 calc R . . N2Y N 0.1325(4) 0.3493(3) 0.3515(3) 0.0234(11) Uani 1 1 d . . . N1Y N 0.2995(4) 0.4771(3) 0.5190(3) 0.0203(10) Uani 1 1 d . . . H1Y1 H 0.235(5) 0.489(4) 0.489(4) 0.024 Uiso 1 1 d . . . C9Y C 0.3090(5) 0.4013(4) 0.4740(4) 0.0198(12) Uani 1 1 d . . . C4Y C 0.4034(5) 0.3916(4) 0.5164(4) 0.0223(13) Uani 1 1 d . . . C1Y C 0.3777(5) 0.5431(4) 0.6023(4) 0.0234(13) Uani 1 1 d . . . H1Y H 0.3687 0.5956 0.6308 0.028 Uiso 1 1 calc R . . C8Y C 0.2219(5) 0.3365(4) 0.3840(4) 0.0235(13) Uani 1 1 d . . . C3Y C 0.4848(5) 0.4600(4) 0.6044(4) 0.0258(14) Uani 1 1 d . . . H3Y H 0.5494 0.4545 0.6348 0.031 Uiso 1 1 calc R . . C2Y C 0.4711(5) 0.5350(4) 0.6467(4) 0.0276(14) Uani 1 1 d . . . H2Y H 0.5259 0.5811 0.7064 0.033 Uiso 1 1 calc R . . C6Y C 0.3362(5) 0.2562(4) 0.3775(5) 0.0289(15) Uani 1 1 d . . . H6Y H 0.3469 0.2082 0.3431 0.035 Uiso 1 1 calc R . . C12Y C 0.0549(5) 0.2882(4) 0.2679(4) 0.0282(14) Uani 1 1 d . . . H12Y H -0.0096 0.2955 0.2436 0.034 Uiso 1 1 calc R . . C7Y C 0.2387(5) 0.2642(4) 0.3352(4) 0.0284(14) Uani 1 1 d . . . C11Y C 0.0612(5) 0.2131(4) 0.2125(4) 0.0290(15) Uani 1 1 d . . . H11Y H 0.0019 0.1706 0.1533 0.035 Uiso 1 1 calc R . . C10Y C 0.1535(5) 0.2023(4) 0.2451(4) 0.0290(15) Uani 1 1 d . . . H10Y H 0.1606 0.1535 0.2077 0.035 Uiso 1 1 calc R . . C5Y C 0.4128(5) 0.3137(4) 0.4637(4) 0.0270(14) Uani 1 1 d . . . H5Y H 0.4746 0.3034 0.4910 0.032 Uiso 1 1 calc R . . O1W O 0.5498(4) 0.3013(3) 0.1682(3) 0.0327(10) Uani 1 1 d D . . H1W1 H 0.531(6) 0.343(4) 0.158(5) 0.049 Uiso 1 1 d D . . H1W2 H 0.609(3) 0.312(5) 0.164(5) 0.049 Uiso 1 1 d D . . O4W O 0.1627(3) 0.5495(3) 0.4553(3) 0.0256(10) Uani 1 1 d . . . H4W1 H 0.104(6) 0.521(5) 0.419(5) 0.038 Uiso 1 1 d . . . H4W2 H 0.149(5) 0.581(5) 0.510(5) 0.038 Uiso 1 1 d . . . O3W O 0.3108(4) 0.6103(3) 0.3723(3) 0.0251(9) Uani 1 1 d . . . H3W1 H 0.262(6) 0.598(5) 0.400(5) 0.038 Uiso 1 1 d . . . H3W2 H 0.343(6) 0.674(5) 0.396(5) 0.038 Uiso 1 1 d . . . O2W O 0.4448(4) 0.1918(3) 0.2329(3) 0.0307(10) Uani 1 1 d D . . H2W1 H 0.489(5) 0.198(5) 0.286(3) 0.046 Uiso 1 1 d D . . H2W2 H 0.404(5) 0.135(2) 0.200(4) 0.046 Uiso 1 1 d D . . H2W3 H 0.505(6) 0.239(5) 0.200(5) 0.046 Uiso 1 1 d . . . 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 S1D 0.0215(8) 0.0168(7) 0.0216(8) 0.0037(6) 0.0050(6) 0.0080(6) S1A 0.0229(8) 0.0149(7) 0.0244(8) 0.0070(6) 0.0105(6) 0.0086(6) S1B 0.0193(8) 0.0183(7) 0.0228(8) 0.0051(6) 0.0084(6) 0.0091(6) S1C 0.0259(9) 0.0346(9) 0.0254(9) -0.0046(7) 0.0138(7) 0.0013(7) O4B 0.023(2) 0.018(2) 0.026(2) 0.0085(17) 0.0136(18) 0.0101(17) O1A 0.021(2) 0.0168(19) 0.021(2) 0.0023(16) 0.0054(18) 0.0082(17) O2A 0.024(2) 0.023(2) 0.038(3) 0.0058(19) 0.013(2) 0.0132(18) O4A 0.024(2) 0.0145(19) 0.026(2) 0.0006(17) 0.0052(19) 0.0108(17) O4C 0.024(2) 0.017(2) 0.031(2) 0.0064(17) 0.017(2) 0.0068(17) O2D 0.038(3) 0.020(2) 0.032(2) 0.0061(18) 0.012(2) 0.0146(19) O3D 0.024(2) 0.0157(19) 0.025(2) 0.0031(17) 0.0044(18) 0.0066(17) O1D 0.026(2) 0.024(2) 0.027(2) 0.0047(18) 0.011(2) 0.0068(19) O4D 0.030(2) 0.0167(19) 0.021(2) 0.0053(17) 0.0082(19) 0.0094(18) O1B 0.028(2) 0.020(2) 0.029(2) 0.0125(18) 0.0137(19) 0.0137(18) O2B 0.033(3) 0.025(2) 0.027(2) 0.0095(18) 0.019(2) 0.0169(19) O3B 0.019(2) 0.019(2) 0.032(2) 0.0065(18) 0.0093(19) 0.0075(17) O3A 0.048(3) 0.020(2) 0.027(2) 0.0097(18) 0.017(2) 0.018(2) N2X 0.029(3) 0.020(3) 0.027(3) 0.007(2) 0.006(2) 0.010(2) C6A 0.024(3) 0.015(3) 0.027(3) 0.010(2) 0.015(3) 0.013(2) O2C 0.050(3) 0.048(3) 0.024(2) 0.006(2) 0.016(2) 0.024(2) N1X 0.028(3) 0.019(2) 0.022(3) 0.004(2) 0.008(2) 0.012(2) C1A 0.009(3) 0.018(3) 0.015(3) 0.007(2) 0.004(2) 0.004(2) C5A 0.016(3) 0.016(3) 0.022(3) 0.007(2) 0.014(2) 0.006(2) C6C 0.027(3) 0.009(2) 0.020(3) 0.005(2) 0.013(3) 0.009(2) C4D 0.019(3) 0.012(3) 0.023(3) 0.004(2) 0.004(3) 0.005(2) C7C 0.029(3) 0.013(3) 0.024(3) 0.007(2) 0.012(3) 0.010(2) C7A 0.022(3) 0.010(2) 0.017(3) 0.004(2) 0.008(2) 0.006(2) C4X 0.032(4) 0.027(3) 0.020(3) 0.013(3) 0.014(3) 0.006(3) C6B 0.020(3) 0.012(3) 0.015(3) 0.000(2) 0.007(2) 0.008(2) C3D 0.016(3) 0.023(3) 0.018(3) 0.005(2) 0.005(2) 0.012(2) C2B 0.021(3) 0.013(3) 0.017(3) 0.003(2) 0.005(2) 0.005(2) C2C 0.020(3) 0.013(3) 0.023(3) 0.003(2) 0.011(3) 0.002(2) C5B 0.019(3) 0.013(3) 0.016(3) -0.001(2) 0.005(2) 0.005(2) C1C 0.027(3) 0.008(2) 0.024(3) 0.008(2) 0.014(3) 0.010(2) C4A 0.021(3) 0.019(3) 0.023(3) 0.011(2) 0.014(3) 0.007(2) C7D 0.010(3) 0.009(2) 0.024(3) -0.001(2) 0.004(2) 0.000(2) C4B 0.017(3) 0.014(3) 0.016(3) -0.001(2) 0.004(2) 0.004(2) C2A 0.015(3) 0.015(3) 0.023(3) 0.008(2) 0.009(2) 0.005(2) C5D 0.018(3) 0.012(3) 0.030(3) 0.010(2) 0.011(3) 0.009(2) C9X 0.022(3) 0.030(3) 0.021(3) 0.015(3) 0.011(3) 0.017(3) C3C 0.021(3) 0.010(3) 0.023(3) 0.001(2) 0.012(3) 0.001(2) C5C 0.020(3) 0.009(3) 0.030(3) 0.009(2) 0.010(3) 0.002(2) C7B 0.020(3) 0.015(3) 0.020(3) 0.006(2) 0.011(3) 0.005(2) C1D 0.018(3) 0.014(3) 0.023(3) 0.006(2) 0.008(3) 0.007(2) C3A 0.026(3) 0.013(3) 0.021(3) 0.005(2) 0.014(3) 0.009(2) C1B 0.021(3) 0.010(3) 0.015(3) 0.000(2) 0.004(2) 0.003(2) C10X 0.029(4) 0.038(4) 0.039(4) 0.018(3) 0.017(3) 0.020(3) C2D 0.015(3) 0.021(3) 0.029(3) 0.013(3) 0.012(3) 0.010(2) C4C 0.025(4) 0.020(3) 0.022(3) 0.003(2) 0.010(3) 0.003(3) C7X 0.034(4) 0.026(3) 0.028(3) 0.017(3) 0.018(3) 0.016(3) C1X 0.029(4) 0.034(3) 0.030(3) 0.019(3) 0.018(3) 0.020(3) C11X 0.047(4) 0.026(3) 0.034(4) 0.013(3) 0.017(3) 0.022(3) C6D 0.016(3) 0.020(3) 0.016(3) -0.002(2) -0.001(2) 0.012(2) C3B 0.014(3) 0.016(3) 0.015(3) 0.003(2) 0.002(2) 0.004(2) C8X 0.028(4) 0.023(3) 0.027(3) 0.010(3) 0.015(3) 0.016(3) C12X 0.034(4) 0.020(3) 0.021(3) 0.000(3) 0.003(3) 0.013(3) O1C 0.080(4) 0.109(5) 0.044(3) 0.019(3) 0.029(3) 0.078(4) C3X 0.054(5) 0.018(3) 0.024(3) 0.009(3) 0.018(3) 0.010(3) O3C 0.090(5) 0.075(4) 0.093(5) -0.052(4) 0.083(4) -0.051(4) C6X 0.021(3) 0.027(3) 0.037(4) 0.013(3) 0.009(3) 0.006(3) C2X 0.048(4) 0.027(3) 0.029(4) 0.012(3) 0.022(3) 0.022(3) C5X 0.022(3) 0.020(3) 0.023(3) 0.006(3) 0.003(3) -0.001(3) N2Z 0.029(3) 0.017(2) 0.022(3) 0.004(2) 0.010(2) 0.007(2) N1Z 0.027(3) 0.018(2) 0.024(3) 0.007(2) 0.010(2) 0.011(2) C9Z 0.019(3) 0.023(3) 0.027(3) 0.008(3) 0.008(3) 0.014(3) C7Z 0.025(3) 0.023(3) 0.028(3) 0.011(3) 0.006(3) 0.013(3) C1Z 0.022(3) 0.023(3) 0.030(3) 0.006(3) 0.008(3) 0.010(3) C3Z 0.040(4) 0.034(4) 0.038(4) 0.015(3) 0.028(3) 0.016(3) C10Z 0.031(4) 0.015(3) 0.028(4) 0.000(3) -0.003(3) 0.005(3) C6Z 0.027(4) 0.016(3) 0.030(3) 0.001(3) 0.008(3) 0.009(3) C8Z 0.023(3) 0.021(3) 0.022(3) 0.007(2) 0.010(3) 0.013(3) C5Z 0.036(4) 0.024(3) 0.027(3) 0.004(3) 0.016(3) 0.018(3) C11Z 0.037(4) 0.021(3) 0.030(4) 0.010(3) 0.006(3) 0.001(3) C4Z 0.026(3) 0.025(3) 0.029(3) 0.007(3) 0.012(3) 0.012(3) C2Z 0.037(4) 0.015(3) 0.032(4) 0.004(3) 0.015(3) 0.005(3) C12Z 0.033(4) 0.028(3) 0.028(3) 0.007(3) 0.014(3) 0.006(3) N2Y 0.026(3) 0.017(2) 0.026(3) 0.008(2) 0.012(2) 0.009(2) N1Y 0.023(3) 0.022(2) 0.018(3) 0.008(2) 0.009(2) 0.013(2) C9Y 0.017(3) 0.018(3) 0.029(3) 0.012(3) 0.014(3) 0.007(2) C4Y 0.025(3) 0.020(3) 0.028(3) 0.013(3) 0.016(3) 0.010(3) C1Y 0.026(3) 0.020(3) 0.017(3) 0.004(2) 0.009(3) 0.005(3) C8Y 0.025(3) 0.019(3) 0.033(3) 0.012(3) 0.014(3) 0.014(3) C3Y 0.025(3) 0.030(3) 0.031(3) 0.017(3) 0.017(3) 0.014(3) C2Y 0.025(4) 0.029(3) 0.021(3) 0.008(3) 0.009(3) 0.007(3) C6Y 0.036(4) 0.019(3) 0.040(4) 0.011(3) 0.025(3) 0.013(3) C12Y 0.027(4) 0.026(3) 0.026(3) 0.010(3) 0.009(3) 0.008(3) C7Y 0.036(4) 0.017(3) 0.033(4) 0.012(3) 0.020(3) 0.008(3) C11Y 0.030(4) 0.021(3) 0.019(3) 0.004(3) 0.005(3) 0.001(3) C10Y 0.045(4) 0.012(3) 0.034(4) 0.010(3) 0.028(3) 0.008(3) C5Y 0.030(4) 0.028(3) 0.043(4) 0.020(3) 0.024(3) 0.022(3) O1W 0.031(3) 0.028(2) 0.048(3) 0.018(2) 0.019(2) 0.018(2) O4W 0.023(2) 0.019(2) 0.032(3) 0.0035(19) 0.012(2) 0.0092(19) O3W 0.025(2) 0.026(2) 0.028(2) 0.0110(19) 0.012(2) 0.014(2) O2W 0.028(3) 0.026(2) 0.031(3) 0.006(2) 0.010(2) 0.009(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 S1D O1D 1.450(4) . ? S1D O2D 1.451(4) . ? S1D O3D 1.470(4) . ? S1D C3D 1.774(5) . ? S1A O2A 1.439(4) . ? S1A O1A 1.450(4) . ? S1A O3A 1.456(4) . ? S1A C3A 1.790(5) . ? S1B O2B 1.453(4) . ? S1B O3B 1.463(4) . ? S1B O1B 1.470(4) . ? S1B C3B 1.768(6) . ? S1C O2C 1.429(5) . ? S1C O3C 1.444(5) . ? S1C O1C 1.450(6) . ? S1C C3C 1.777(6) . ? O4B C6B 1.374(6) . ? O4B H4B 0.8400 . ? O4A C6A 1.391(6) . ? O4A H4A 0.8400 . ? O4C C6C 1.381(6) . ? O4C H4C 0.8400 . ? O4D C6D 1.379(6) . ? O4D H4D 0.8400 . ? N2X C12X 1.328(7) . ? N2X C8X 1.353(7) . ? C6A C1A 1.390(7) . ? C6A C5A 1.398(8) . ? N1X C1X 1.326(7) . ? N1X C9X 1.357(7) . ? N1X H1X1 0.96(6) . ? C1A C2A 1.400(7) . ? C1A C7D 1.527(7) . ? C5A C4A 1.404(7) . ? C5A C7A 1.513(7) . ? C6C C5C 1.394(8) . ? C6C C1C 1.409(8) . ? C4D C5D 1.383(8) . ? C4D C3D 1.386(8) . ? C4D H4D1 0.9500 . ? C7C C5C 1.520(8) . ? C7C C1D 1.529(7) . ? C7C H7C1 0.9900 . ? C7C H7C2 0.9900 . ? C7A C1B 1.521(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C4X C9X 1.413(8) . ? C4X C3X 1.417(9) . ? C4X C5X 1.426(9) . ? C6B C1B 1.407(7) . ? C6B C5B 1.414(7) . ? C3D C2D 1.392(7) . ? C2B C3B 1.384(7) . ? C2B C1B 1.390(8) . ? C2B H2B 0.9500 . ? C2C C3C 1.385(8) . ? C2C C1C 1.387(7) . ? C2C H2C 0.9500 . ? C5B C4B 1.367(8) . ? C5B C7B 1.512(7) . ? C1C C7B 1.524(7) . ? C4A C3A 1.374(8) . ? C4A H4A1 0.9500 . ? C7D C5D 1.522(7) . ? C7D H7D1 0.9900 . ? C7D H7D2 0.9900 . ? C4B C3B 1.396(7) . ? C4B H4B1 0.9500 . ? C2A C3A 1.391(8) . ? C2A H2A 0.9500 . ? C5D C6D 1.406(7) . ? C9X C8X 1.432(8) . ? C3C C4C 1.376(8) . ? C5C C4C 1.398(8) . ? C7B H7B1 0.9900 . ? C7B H7B2 0.9900 . ? C1D C2D 1.386(8) . ? C1D C6D 1.388(8) . ? C10X C11X 1.359(9) . ? C10X C7X 1.412(8) . ? C10X H10X 0.9500 . ? C2D H2D 0.9500 . ? C4C H4C1 0.9500 . ? C7X C8X 1.398(8) . ? C7X C6X 1.439(8) . ? C1X C2X 1.389(9) . ? C1X H1X 0.9500 . ? C11X C12X 1.391(9) . ? C11X H11X 0.9500 . ? C12X H12X 0.9500 . ? C3X C2X 1.359(9) . ? C3X H3X 0.9500 . ? C6X C5X 1.352(9) . ? C6X H6X 0.9500 . ? C2X H2X 0.9500 . ? C5X H5X 0.9500 . ? N2Z C12Z 1.317(7) . ? N2Z C8Z 1.342(7) . ? N2Z H2Z1 0.85(6) . ? N1Z C1Z 1.326(7) . ? N1Z C9Z 1.353(7) . ? C9Z C4Z 1.402(8) . ? C9Z C8Z 1.445(8) . ? C7Z C10Z 1.405(8) . ? C7Z C8Z 1.411(8) . ? C7Z C6Z 1.432(8) . ? C1Z C2Z 1.381(8) . ? C1Z H1Z 0.9500 . ? C3Z C2Z 1.371(8) . ? C3Z C4Z 1.411(8) . ? C3Z H3Z 0.9500 . ? C10Z C11Z 1.375(9) . ? C10Z H10Z 0.9500 . ? C6Z C5Z 1.322(8) . ? C6Z H6Z 0.9500 . ? C5Z C4Z 1.435(8) . ? C5Z H5Z 0.9500 . ? C11Z C12Z 1.391(9) . ? C11Z H11Z 0.9500 . ? C2Z H2Z 0.9500 . ? C12Z H12Z 0.9500 . ? N2Y C12Y 1.318(7) . ? N2Y C8Y 1.339(7) . ? N1Y C1Y 1.338(7) . ? N1Y C9Y 1.365(7) . ? N1Y H1Y1 1.01(6) . ? C9Y C4Y 1.398(8) . ? C9Y C8Y 1.431(8) . ? C4Y C3Y 1.404(8) . ? C4Y C5Y 1.445(8) . ? C1Y C2Y 1.378(8) . ? C1Y H1Y 0.9500 . ? C8Y C7Y 1.414(8) . ? C3Y C2Y 1.376(8) . ? C3Y H3Y 0.9500 . ? C2Y H2Y 0.9500 . ? C6Y C5Y 1.328(9) . ? C6Y C7Y 1.422(9) . ? C6Y H6Y 0.9500 . ? C12Y C11Y 1.404(8) . ? C12Y H12Y 0.9500 . ? C7Y C10Y 1.414(9) . ? C11Y C10Y 1.360(9) . ? C11Y H11Y 0.9500 . ? C10Y H10Y 0.9500 . ? C5Y H5Y 0.9500 . ? O1W H1W1 0.82(2) . ? O1W H1W2 0.83(2) . ? O1W H2W3 1.22(7) . ? O4W H4W1 0.75(7) . ? O4W H4W2 1.04(7) . ? O3W H3W1 0.91(7) . ? O3W H3W2 0.88(7) . ? O2W H2W1 0.84(2) . ? O2W H2W2 0.82(2) . ? O2W H2W3 1.22(7) . ? 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 O1D S1D O2D 114.4(3) . . ? O1D S1D O3D 111.8(2) . . ? O2D S1D O3D 111.4(2) . . ? O1D S1D C3D 106.3(2) . . ? O2D S1D C3D 107.5(2) . . ? O3D S1D C3D 104.6(2) . . ? O2A S1A O1A 112.6(2) . . ? O2A S1A O3A 112.3(3) . . ? O1A S1A O3A 112.7(2) . . ? O2A S1A C3A 106.7(2) . . ? O1A S1A C3A 106.3(2) . . ? O3A S1A C3A 105.6(2) . . ? O2B S1B O3B 112.3(2) . . ? O2B S1B O1B 112.4(2) . . ? O3B S1B O1B 112.3(2) . . ? O2B S1B C3B 106.6(2) . . ? O3B S1B C3B 105.6(2) . . ? O1B S1B C3B 107.0(2) . . ? O2C S1C O3C 113.2(4) . . ? O2C S1C O1C 112.7(3) . . ? O3C S1C O1C 111.4(5) . . ? O2C S1C C3C 107.0(3) . . ? O3C S1C C3C 106.2(3) . . ? O1C S1C C3C 105.7(3) . . ? C6B O4B H4B 109.5 . . ? C6A O4A H4A 109.5 . . ? C6C O4C H4C 109.5 . . ? C6D O4D H4D 109.5 . . ? C12X N2X C8X 116.6(5) . . ? C1A C6A O4A 117.1(5) . . ? C1A C6A C5A 123.5(5) . . ? O4A C6A C5A 119.4(5) . . ? C1X N1X C9X 123.1(5) . . ? C1X N1X H1X1 119(4) . . ? C9X N1X H1X1 117(4) . . ? C6A C1A C2A 117.7(5) . . ? C6A C1A C7D 122.7(5) . . ? C2A C1A C7D 119.6(5) . . ? C6A C5A C4A 117.0(5) . . ? C6A C5A C7A 123.8(5) . . ? C4A C5A C7A 119.1(5) . . ? O4C C6C C5C 120.0(5) . . ? O4C C6C C1C 117.7(5) . . ? C5C C6C C1C 122.3(5) . . ? C5D C4D C3D 120.9(5) . . ? C5D C4D H4D1 119.6 . . ? C3D C4D H4D1 119.6 . . ? C5C C7C C1D 111.6(4) . . ? C5C C7C H7C1 109.3 . . ? C1D C7C H7C1 109.3 . . ? C5C C7C H7C2 109.3 . . ? C1D C7C H7C2 109.3 . . ? H7C1 C7C H7C2 108.0 . . ? C5A C7A C1B 113.0(4) . . ? C5A C7A H7A1 109.0 . . ? C1B C7A H7A1 109.0 . . ? C5A C7A H7A2 109.0 . . ? C1B C7A H7A2 109.0 . . ? H7A1 C7A H7A2 107.8 . . ? C9X C4X C3X 116.8(6) . . ? C9X C4X C5X 118.4(5) . . ? C3X C4X C5X 124.7(6) . . ? O4B C6B C1B 118.2(5) . . ? O4B C6B C5B 119.7(4) . . ? C1B C6B C5B 122.1(5) . . ? C4D C3D C2D 120.1(5) . . ? C4D C3D S1D 119.5(4) . . ? C2D C3D S1D 120.4(4) . . ? C3B C2B C1B 120.6(5) . . ? C3B C2B H2B 119.7 . . ? C1B C2B H2B 119.7 . . ? C3C C2C C1C 120.6(5) . . ? C3C C2C H2C 119.7 . . ? C1C C2C H2C 119.7 . . ? C4B C5B C6B 117.9(5) . . ? C4B C5B C7B 120.5(5) . . ? C6B C5B C7B 121.6(5) . . ? C2C C1C C6C 118.0(5) . . ? C2C C1C C7B 119.8(5) . . ? C6C C1C C7B 122.3(5) . . ? C3A C4A C5A 120.6(5) . . ? C3A C4A H4A1 119.7 . . ? C5A C4A H4A1 119.7 . . ? C5D C7D C1A 111.4(4) . . ? C5D C7D H7D1 109.3 . . ? C1A C7D H7D1 109.3 . . ? C5D C7D H7D2 109.3 . . ? C1A C7D H7D2 109.3 . . ? H7D1 C7D H7D2 108.0 . . ? C5B C4B C3B 121.1(5) . . ? C5B C4B H4B1 119.4 . . ? C3B C4B H4B1 119.4 . . ? C3A C2A C1A 119.8(5) . . ? C3A C2A H2A 120.1 . . ? C1A C2A H2A 120.1 . . ? C4D C5D C6D 118.2(5) . . ? C4D C5D C7D 120.5(4) . . ? C6D C5D C7D 121.3(5) . . ? N1X C9X C4X 119.2(5) . . ? N1X C9X C8X 119.2(5) . . ? C4X C9X C8X 121.6(5) . . ? C4C C3C C2C 120.6(5) . . ? C4C C3C S1C 120.5(4) . . ? C2C C3C S1C 118.9(4) . . ? C6C C5C C4C 117.4(5) . . ? C6C C5C C7C 123.0(5) . . ? C4C C5C C7C 119.5(5) . . ? C5B C7B C1C 112.4(4) . . ? C5B C7B H7B1 109.1 . . ? C1C C7B H7B1 109.1 . . ? C5B C7B H7B2 109.1 . . ? C1C C7B H7B2 109.1 . . ? H7B1 C7B H7B2 107.8 . . ? C2D C1D C6D 118.6(5) . . ? C2D C1D C7C 119.7(5) . . ? C6D C1D C7C 121.6(5) . . ? C4A C3A C2A 121.4(5) . . ? C4A C3A S1A 118.0(4) . . ? C2A C3A S1A 120.4(4) . . ? C2B C1B C6B 117.7(5) . . ? C2B C1B C7A 121.4(5) . . ? C6B C1B C7A 120.9(5) . . ? C11X C10X C7X 118.6(6) . . ? C11X C10X H10X 120.7 . . ? C7X C10X H10X 120.7 . . ? C1D C2D C3D 120.5(5) . . ? C1D C2D H2D 119.8 . . ? C3D C2D H2D 119.8 . . ? C3C C4C C5C 121.1(5) . . ? C3C C4C H4C1 119.4 . . ? C5C C4C H4C1 119.4 . . ? C8X C7X C10X 116.6(6) . . ? C8X C7X C6X 120.3(5) . . ? C10X C7X C6X 123.1(6) . . ? N1X C1X C2X 120.2(6) . . ? N1X C1X H1X 119.9 . . ? C2X C1X H1X 119.9 . . ? C10X C11X C12X 120.6(6) . . ? C10X C11X H11X 119.7 . . ? C12X C11X H11X 119.7 . . ? O4D C6D C1D 118.0(5) . . ? O4D C6D C5D 120.3(5) . . ? C1D C6D C5D 121.7(5) . . ? C2B C3B C4B 120.5(5) . . ? C2B C3B S1B 120.8(4) . . ? C4B C3B S1B 118.7(4) . . ? N2X C8X C7X 124.7(5) . . ? N2X C8X C9X 117.6(5) . . ? C7X C8X C9X 117.7(5) . . ? N2X C12X C11X 122.9(6) . . ? N2X C12X H12X 118.5 . . ? C11X C12X H12X 118.5 . . ? C2X C3X C4X 121.5(6) . . ? C2X C3X H3X 119.2 . . ? C4X C3X H3X 119.2 . . ? C5X C6X C7X 121.2(6) . . ? C5X C6X H6X 119.4 . . ? C7X C6X H6X 119.4 . . ? C3X C2X C1X 119.0(6) . . ? C3X C2X H2X 120.5 . . ? C1X C2X H2X 120.5 . . ? C6X C5X C4X 120.7(6) . . ? C6X C5X H5X 119.7 . . ? C4X C5X H5X 119.7 . . ? C12Z N2Z C8Z 122.6(5) . . ? C12Z N2Z H2Z1 118(4) . . ? C8Z N2Z H2Z1 119(4) . . ? C1Z N1Z C9Z 115.9(5) . . ? N1Z C9Z C4Z 124.9(5) . . ? N1Z C9Z C8Z 117.0(5) . . ? C4Z C9Z C8Z 118.1(5) . . ? C10Z C7Z C8Z 116.6(5) . . ? C10Z C7Z C6Z 124.6(5) . . ? C8Z C7Z C6Z 118.7(5) . . ? N1Z C1Z C2Z 124.3(5) . . ? N1Z C1Z H1Z 117.8 . . ? C2Z C1Z H1Z 117.8 . . ? C2Z C3Z C4Z 119.0(6) . . ? C2Z C3Z H3Z 120.5 . . ? C4Z C3Z H3Z 120.5 . . ? C11Z C10Z C7Z 121.1(6) . . ? C11Z C10Z H10Z 119.5 . . ? C7Z C10Z H10Z 119.5 . . ? C5Z C6Z C7Z 120.7(5) . . ? C5Z C6Z H6Z 119.7 . . ? C7Z C6Z H6Z 119.7 . . ? N2Z C8Z C7Z 120.3(5) . . ? N2Z C8Z C9Z 119.1(5) . . ? C7Z C8Z C9Z 120.5(5) . . ? C6Z C5Z C4Z 122.4(6) . . ? C6Z C5Z H5Z 118.8 . . ? C4Z C5Z H5Z 118.8 . . ? C10Z C11Z C12Z 118.7(6) . . ? C10Z C11Z H11Z 120.7 . . ? C12Z C11Z H11Z 120.7 . . ? C9Z C4Z C3Z 116.3(5) . . ? C9Z C4Z C5Z 119.4(5) . . ? C3Z C4Z C5Z 124.3(6) . . ? C3Z C2Z C1Z 119.5(5) . . ? C3Z C2Z H2Z 120.3 . . ? C1Z C2Z H2Z 120.3 . . ? N2Z C12Z C11Z 120.6(6) . . ? N2Z C12Z H12Z 119.7 . . ? C11Z C12Z H12Z 119.7 . . ? C12Y N2Y C8Y 116.3(5) . . ? C1Y N1Y C9Y 122.5(5) . . ? C1Y N1Y H1Y1 116(3) . . ? C9Y N1Y H1Y1 122(3) . . ? N1Y C9Y C4Y 119.0(5) . . ? N1Y C9Y C8Y 117.8(5) . . ? C4Y C9Y C8Y 123.1(5) . . ? C9Y C4Y C3Y 118.6(5) . . ? C9Y C4Y C5Y 117.1(5) . . ? C3Y C4Y C5Y 124.2(5) . . ? N1Y C1Y C2Y 120.0(6) . . ? N1Y C1Y H1Y 120.0 . . ? C2Y C1Y H1Y 120.0 . . ? N2Y C8Y C7Y 125.0(6) . . ? N2Y C8Y C9Y 118.5(5) . . ? C7Y C8Y C9Y 116.4(5) . . ? C2Y C3Y C4Y 119.9(6) . . ? C2Y C3Y H3Y 120.0 . . ? C4Y C3Y H3Y 120.0 . . ? C3Y C2Y C1Y 119.9(6) . . ? C3Y C2Y H2Y 120.0 . . ? C1Y C2Y H2Y 120.0 . . ? C5Y C6Y C7Y 122.1(6) . . ? C5Y C6Y H6Y 119.0 . . ? C7Y C6Y H6Y 119.0 . . ? N2Y C12Y C11Y 124.4(6) . . ? N2Y C12Y H12Y 117.8 . . ? C11Y C12Y H12Y 117.8 . . ? C8Y C7Y C10Y 116.0(6) . . ? C8Y C7Y C6Y 120.1(6) . . ? C10Y C7Y C6Y 123.9(6) . . ? C10Y C11Y C12Y 118.9(6) . . ? C10Y C11Y H11Y 120.5 . . ? C12Y C11Y H11Y 120.5 . . ? C11Y C10Y C7Y 119.4(6) . . ? C11Y C10Y H10Y 120.3 . . ? C7Y C10Y H10Y 120.3 . . ? C6Y C5Y C4Y 120.9(6) . . ? C6Y C5Y H5Y 119.5 . . ? C4Y C5Y H5Y 119.5 . . ? H1W1 O1W H1W2 113(7) . . ? H1W1 O1W H2W3 123(6) . . ? H1W2 O1W H2W3 123(6) . . ? H4W1 O4W H4W2 98(6) . . ? H3W1 O3W H3W2 97(6) . . ? H2W1 O2W H2W2 112(7) . . ? H2W1 O2W H2W3 103(6) . . ? H2W2 O2W H2W3 114(6) . . ? 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 O4A C6A C1A C2A 179.4(5) . . . . ? C5A C6A C1A C2A 1.6(8) . . . . ? O4A C6A C1A C7D -2.3(7) . . . . ? C5A C6A C1A C7D 179.9(5) . . . . ? C1A C6A C5A C4A -1.2(8) . . . . ? O4A C6A C5A C4A -179.0(5) . . . . ? C1A C6A C5A C7A -178.1(5) . . . . ? O4A C6A C5A C7A 4.1(8) . . . . ? C6A C5A C7A C1B 94.8(6) . . . . ? C4A C5A C7A C1B -82.0(6) . . . . ? C5D C4D C3D C2D 1.3(8) . . . . ? C5D C4D C3D S1D 179.5(4) . . . . ? O1D S1D C3D C4D 173.7(4) . . . . ? O2D S1D C3D C4D 50.7(5) . . . . ? O3D S1D C3D C4D -67.9(5) . . . . ? O1D S1D C3D C2D -8.1(5) . . . . ? O2D S1D C3D C2D -131.0(4) . . . . ? O3D S1D C3D C2D 110.3(5) . . . . ? O4B C6B C5B C4B -176.8(5) . . . . ? C1B C6B C5B C4B 3.5(8) . . . . ? O4B C6B C5B C7B 4.2(7) . . . . ? C1B C6B C5B C7B -175.5(5) . . . . ? C3C C2C C1C C6C 0.0(7) . . . . ? C3C C2C C1C C7B 179.8(4) . . . . ? O4C C6C C1C C2C 178.1(4) . . . . ? C5C C6C C1C C2C 0.6(7) . . . . ? O4C C6C C1C C7B -1.7(7) . . . . ? C5C C6C C1C C7B -179.2(4) . . . . ? C6A C5A C4A C3A -0.2(7) . . . . ? C7A C5A C4A C3A 176.8(5) . . . . ? C6A C1A C7D C5D -96.1(6) . . . . ? C2A C1A C7D C5D 82.1(6) . . . . ? C6B C5B C4B C3B -1.7(8) . . . . ? C7B C5B C4B C3B 177.4(5) . . . . ? C6A C1A C2A C3A -0.6(7) . . . . ? C7D C1A C2A C3A -178.9(4) . . . . ? C3D C4D C5D C6D -2.2(8) . . . . ? C3D C4D C5D C7D 176.0(5) . . . . ? C1A C7D C5D C4D -96.0(6) . . . . ? C1A C7D C5D C6D 82.1(6) . . . . ? C1X N1X C9X C4X -3.9(8) . . . . ? C1X N1X C9X C8X 175.5(5) . . . . ? C3X C4X C9X N1X 3.6(7) . . . . ? C5X C4X C9X N1X -176.9(5) . . . . ? C3X C4X C9X C8X -175.7(5) . . . . ? C5X C4X C9X C8X 3.8(8) . . . . ? C1C C2C C3C C4C -0.3(8) . . . . ? C1C C2C C3C S1C 179.9(4) . . . . ? O2C S1C C3C C4C -2.2(5) . . . . ? O3C S1C C3C C4C -123.4(6) . . . . ? O1C S1C C3C C4C 118.1(5) . . . . ? O2C S1C C3C C2C 177.5(4) . . . . ? O3C S1C C3C C2C 56.3(6) . . . . ? O1C S1C C3C C2C -62.1(5) . . . . ? O4C C6C C5C C4C -178.2(5) . . . . ? C1C C6C C5C C4C -0.7(7) . . . . ? O4C C6C C5C C7C 4.0(7) . . . . ? C1C C6C C5C C7C -178.5(4) . . . . ? C1D C7C C5C C6C 94.0(6) . . . . ? C1D C7C C5C C4C -83.7(6) . . . . ? C4B C5B C7B C1C -98.3(6) . . . . ? C6B C5B C7B C1C 80.6(6) . . . . ? C2C C1C C7B C5B 84.4(6) . . . . ? C6C C1C C7B C5B -95.8(6) . . . . ? C5C C7C C1D C2D 94.7(6) . . . . ? C5C C7C C1D C6D -81.7(7) . . . . ? C5A C4A C3A C2A 1.2(8) . . . . ? C5A C4A C3A S1A 177.0(4) . . . . ? C1A C2A C3A C4A -0.8(8) . . . . ? C1A C2A C3A S1A -176.5(4) . . . . ? O2A S1A C3A C4A 53.2(5) . . . . ? O1A S1A C3A C4A 173.5(4) . . . . ? O3A S1A C3A C4A -66.5(5) . . . . ? O2A S1A C3A C2A -131.0(4) . . . . ? O1A S1A C3A C2A -10.6(5) . . . . ? O3A S1A C3A C2A 109.3(5) . . . . ? C3B C2B C1B C6B 0.3(8) . . . . ? C3B C2B C1B C7A -177.9(5) . . . . ? O4B C6B C1B C2B 177.5(5) . . . . ? C5B C6B C1B C2B -2.8(8) . . . . ? O4B C6B C1B C7A -4.3(7) . . . . ? C5B C6B C1B C7A 175.4(5) . . . . ? C5A C7A C1B C2B 97.6(6) . . . . ? C5A C7A C1B C6B -80.5(6) . . . . ? C6D C1D C2D C3D -0.9(8) . . . . ? C7C C1D C2D C3D -177.3(5) . . . . ? C4D C3D C2D C1D 0.3(8) . . . . ? S1D C3D C2D C1D -177.9(4) . . . . ? C2C C3C C4C C5C 0.2(8) . . . . ? S1C C3C C4C C5C 179.9(4) . . . . ? C6C C5C C4C C3C 0.3(8) . . . . ? C7C C5C C4C C3C 178.2(5) . . . . ? C11X C10X C7X C8X 1.1(8) . . . . ? C11X C10X C7X C6X 178.9(6) . . . . ? C9X N1X C1X C2X 1.0(8) . . . . ? C7X C10X C11X C12X -1.0(9) . . . . ? C2D C1D C6D O4D 178.4(5) . . . . ? C7C C1D C6D O4D -5.2(8) . . . . ? C2D C1D C6D C5D -0.1(8) . . . . ? C7C C1D C6D C5D 176.3(5) . . . . ? C4D C5D C6D O4D -176.8(5) . . . . ? C7D C5D C6D O4D 5.0(8) . . . . ? C4D C5D C6D C1D 1.6(8) . . . . ? C7D C5D C6D C1D -176.6(5) . . . . ? C1B C2B C3B C4B 1.4(8) . . . . ? C1B C2B C3B S1B -177.4(4) . . . . ? C5B C4B C3B C2B -0.7(8) . . . . ? C5B C4B C3B S1B 178.1(4) . . . . ? O2B S1B C3B C2B -116.1(4) . . . . ? O3B S1B C3B C2B 124.2(4) . . . . ? O1B S1B C3B C2B 4.4(5) . . . . ? O2B S1B C3B C4B 65.0(5) . . . . ? O3B S1B C3B C4B -54.6(5) . . . . ? O1B S1B C3B C4B -174.5(4) . . . . ? C12X N2X C8X C7X -0.8(8) . . . . ? C12X N2X C8X C9X -179.6(5) . . . . ? C10X C7X C8X N2X -0.3(8) . . . . ? C6X C7X C8X N2X -178.1(5) . . . . ? C10X C7X C8X C9X 178.6(5) . . . . ? C6X C7X C8X C9X 0.7(8) . . . . ? N1X C9X C8X N2X -3.3(8) . . . . ? C4X C9X C8X N2X 176.0(5) . . . . ? N1X C9X C8X C7X 177.7(5) . . . . ? C4X C9X C8X C7X -2.9(8) . . . . ? C8X N2X C12X C11X 0.9(9) . . . . ? C10X C11X C12X N2X 0.0(10) . . . . ? C9X C4X C3X C2X -0.6(8) . . . . ? C5X C4X C3X C2X 179.9(5) . . . . ? C8X C7X C6X C5X 0.5(9) . . . . ? C10X C7X C6X C5X -177.2(6) . . . . ? C4X C3X C2X C1X -2.2(9) . . . . ? N1X C1X C2X C3X 2.1(8) . . . . ? C7X C6X C5X C4X 0.4(9) . . . . ? C9X C4X C5X C6X -2.4(8) . . . . ? C3X C4X C5X C6X 177.0(6) . . . . ? C1Z N1Z C9Z C4Z 1.0(8) . . . . ? C1Z N1Z C9Z C8Z 178.3(5) . . . . ? C9Z N1Z C1Z C2Z 1.2(9) . . . . ? C8Z C7Z C10Z C11Z 2.9(9) . . . . ? C6Z C7Z C10Z C11Z -177.4(6) . . . . ? C10Z C7Z C6Z C5Z -177.7(6) . . . . ? C8Z C7Z C6Z C5Z 2.0(9) . . . . ? C12Z N2Z C8Z C7Z 0.1(9) . . . . ? C12Z N2Z C8Z C9Z -177.6(5) . . . . ? C10Z C7Z C8Z N2Z -2.4(8) . . . . ? C6Z C7Z C8Z N2Z 178.0(5) . . . . ? C10Z C7Z C8Z C9Z 175.3(5) . . . . ? C6Z C7Z C8Z C9Z -4.4(8) . . . . ? N1Z C9Z C8Z N2Z 3.0(8) . . . . ? C4Z C9Z C8Z N2Z -179.4(5) . . . . ? N1Z C9Z C8Z C7Z -174.6(5) . . . . ? C4Z C9Z C8Z C7Z 2.9(8) . . . . ? C7Z C6Z C5Z C4Z 2.0(9) . . . . ? C7Z C10Z C11Z C12Z -1.3(10) . . . . ? N1Z C9Z C4Z C3Z -2.5(9) . . . . ? C8Z C9Z C4Z C3Z -179.9(5) . . . . ? N1Z C9Z C4Z C5Z 178.3(5) . . . . ? C8Z C9Z C4Z C5Z 1.0(8) . . . . ? C2Z C3Z C4Z C9Z 2.0(9) . . . . ? C2Z C3Z C4Z C5Z -178.9(6) . . . . ? C6Z C5Z C4Z C9Z -3.5(9) . . . . ? C6Z C5Z C4Z C3Z 177.4(6) . . . . ? C4Z C3Z C2Z C1Z -0.1(10) . . . . ? N1Z C1Z C2Z C3Z -1.6(10) . . . . ? C8Z N2Z C12Z C11Z 1.7(10) . . . . ? C10Z C11Z C12Z N2Z -1.1(10) . . . . ? C1Y N1Y C9Y C4Y 0.4(7) . . . . ? C1Y N1Y C9Y C8Y -178.3(5) . . . . ? N1Y C9Y C4Y C3Y 0.5(7) . . . . ? C8Y C9Y C4Y C3Y 179.1(5) . . . . ? N1Y C9Y C4Y C5Y -176.5(5) . . . . ? C8Y C9Y C4Y C5Y 2.1(8) . . . . ? C9Y N1Y C1Y C2Y -1.3(8) . . . . ? C12Y N2Y C8Y C7Y 0.8(8) . . . . ? C12Y N2Y C8Y C9Y 179.5(5) . . . . ? N1Y C9Y C8Y N2Y -4.5(7) . . . . ? C4Y C9Y C8Y N2Y 176.9(5) . . . . ? N1Y C9Y C8Y C7Y 174.4(5) . . . . ? C4Y C9Y C8Y C7Y -4.3(8) . . . . ? C9Y C4Y C3Y C2Y -0.5(8) . . . . ? C5Y C4Y C3Y C2Y 176.3(5) . . . . ? C4Y C3Y C2Y C1Y -0.4(8) . . . . ? N1Y C1Y C2Y C3Y 1.3(8) . . . . ? C8Y N2Y C12Y C11Y -0.5(8) . . . . ? N2Y C8Y C7Y C10Y 0.5(8) . . . . ? C9Y C8Y C7Y C10Y -178.3(5) . . . . ? N2Y C8Y C7Y C6Y -178.8(5) . . . . ? C9Y C8Y C7Y C6Y 2.4(8) . . . . ? C5Y C6Y C7Y C8Y 1.5(8) . . . . ? C5Y C6Y C7Y C10Y -177.7(5) . . . . ? N2Y C12Y C11Y C10Y -1.2(9) . . . . ? C12Y C11Y C10Y C7Y 2.4(8) . . . . ? C8Y C7Y C10Y C11Y -2.1(7) . . . . ? C6Y C7Y C10Y C11Y 177.1(5) . . . . ? C7Y C6Y C5Y C4Y -3.9(8) . . . . ? C9Y C4Y C5Y C6Y 2.0(8) . . . . ? C3Y C4Y C5Y C6Y -174.8(5) . . . . ? 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 O4B H4B O4C 0.84 1.86 2.677(5) 165.0 . O4A H4A O4B 0.84 2.04 2.702(5) 135.4 . O4C H4C O4D 0.84 1.89 2.689(5) 157.2 . O4D H4D O4A 0.84 1.93 2.705(5) 153.4 . N1X H1X1 O3W 0.96(6) 1.86(6) 2.776(7) 159(5) 2_565 N2Z H2Z1 O3B 0.85(6) 2.03(6) 2.806(6) 153(6) 1_666 N1Y H1Y1 O4W 1.01(6) 1.69(6) 2.665(6) 160(5) . O1W H1W1 O3D 0.82(2) 1.76(2) 2.578(6) 170(7) . O1W H1W2 O1A 0.83(2) 1.90(4) 2.659(6) 153(7) 2_665 O4W H4W1 O2A 0.75(7) 2.00(7) 2.745(6) 170(7) 2_565 O4W H4W2 O3A 1.04(7) 1.75(7) 2.717(6) 153(5) 1_556 O3W H3W1 O4W 0.91(7) 1.89(7) 2.790(6) 169(6) . O3W H3W2 O2B 0.88(7) 1.96(7) 2.829(6) 172(6) 2_565 O2W H2W1 O1B 0.84(2) 1.78(2) 2.616(6) 171(7) 1_656 O2W H2W2 O3C 0.82(2) 1.72(2) 2.531(7) 172(8) 2 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 24.69 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.529 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.101 # Attachment '- complex_2.cif' data_phen_sobota _database_code_depnum_ccdc_archive 'CCDC 787975' #TrackingRef '- complex_2.cif' # start Validation Reply Form _vrf_THETM01_I ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Several crystals were tried, all of which were fragile and showed weak high-angle diffraction because of disorder. ; _vrf_PLAT023_I ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 21.97 Deg. RESPONSE: Crystals were of poor quality and diffracted weakly. ; _vrf_PLAT306_I ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W RESPONSE: It was not possible to determine hydrogen atoms positions due to weak data and disorder. ; _vrf_PLAT430_I ; PROBLEM: Short Inter D...A Contact O14A .. O15A .. 2.14 Ang. RESPONSE: These are water molecules with partial occupancy. ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82 H62.5 N9 O32.8 S4' _chemical_formula_weight 1827.98 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' 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' N N 0.0061 0.0033 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.5101(5) _cell_length_b 17.2117(8) _cell_length_c 18.3538(9) _cell_angle_alpha 98.677(2) _cell_angle_beta 115.325(2) _cell_angle_gamma 105.537(2) _cell_volume 4325.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8013 _cell_measurement_theta_min 2.75 _cell_measurement_theta_max 23.26 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1893 _exptl_absorpt_coefficient_mu 0.201 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaApexII _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9927 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 21.97 _reflns_number_total 9927 _reflns_number_gt 7209 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Two phenanthroline molecules were found to be disordered and were refined with a large number of 'soft'restraints using commands SAME, SIMU and DELU. Numerous water molecules are present in the structure, most of them were refined with partial occupancy. It was not possible to locate hydrogen atoms of water molecules because of high degree of disorder and weak data. 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^ > 2\s(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^)+(0.0768P)^2^+21.2166P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9927 _refine_ls_number_parameters 1409 _refine_ls_number_restraints 632 _refine_ls_R_factor_all 0.1465 _refine_ls_R_factor_gt 0.1051 _refine_ls_wR_factor_ref 0.2496 _refine_ls_wR_factor_gt 0.2304 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.000 _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 S1B S 0.07469(16) 0.30989(14) 0.73420(13) 0.0524(6) Uani 1 1 d . . . S1C S 0.29038(16) 0.00310(14) 0.76651(13) 0.0512(6) Uani 1 1 d . . . S1A S 0.20577(16) 0.54219(14) 1.13952(15) 0.0591(6) Uani 1 1 d . . . O2A O 0.2773(5) 0.5734(4) 1.2274(4) 0.100(3) Uani 1 1 d . . . O3A O 0.2480(6) 0.5567(4) 1.0867(5) 0.104(3) Uani 1 1 d . . . O4A O 0.1289(4) 0.5730(3) 1.1224(4) 0.0607(16) Uani 1 1 d . . . S1D S 0.54653(15) 0.29470(15) 1.21300(14) 0.0571(6) Uani 1 1 d . . . O1C O 0.0530(3) 0.0125(3) 0.9308(3) 0.0458(13) Uani 1 1 d . . . H1C H 0.0863 0.0254 0.9836 0.069 Uiso 1 1 calc R . . O1A O 0.0314(4) 0.1704(3) 1.0528(3) 0.0518(14) Uani 1 1 d . . . H1A H -0.0073 0.1493 1.0005 0.078 Uiso 1 1 calc R . . O1D O 0.1416(4) 0.0822(3) 1.0951(4) 0.0504(14) Uani 1 1 d . . . H1D H 0.1061 0.1105 1.0881 0.076 Uiso 1 1 calc R . . O1B O -0.1015(4) 0.0735(4) 0.8752(4) 0.0623(16) Uani 1 1 d . . . H1B H -0.0778 0.0362 0.8846 0.093 Uiso 1 1 calc R . . O2C O 0.2312(4) -0.0588(4) 0.6845(3) 0.0643(16) Uani 1 1 d . . . O4C O 0.3727(4) -0.0150(4) 0.8207(4) 0.0640(16) Uani 1 1 d . . . C1B C -0.0421(5) 0.2119(4) 0.8692(4) 0.0372(18) Uani 1 1 d . . . C5C C 0.2018(5) 0.0067(4) 0.9408(4) 0.0350(17) Uani 1 1 d . . . N1Y N 0.9657(5) 0.4688(4) 0.3652(4) 0.0471(16) Uani 1 1 d . . . O3C O 0.3198(4) 0.0900(4) 0.7621(4) 0.0645(16) Uani 1 1 d . . . N2Y N 1.1322(5) 0.5084(4) 0.5159(4) 0.0491(17) Uani 1 1 d . . . H2Y H 1.1194 0.5470 0.4912 0.059 Uiso 1 1 calc R . . C1D C 0.2867(5) 0.1012(5) 1.0910(4) 0.0375(18) Uani 1 1 d . . . O3D O 0.5700(4) 0.2739(4) 1.1466(4) 0.0596(15) Uani 1 1 d . . . C3B C 0.0260(5) 0.2387(5) 0.7786(4) 0.0370(18) Uani 1 1 d . . . C6D C 0.2344(5) 0.1351(5) 1.1193(5) 0.043(2) Uani 1 1 d . . . C6B C -0.0554(5) 0.1263(5) 0.8435(5) 0.0406(19) Uani 1 1 d . . . C2D C 0.3808(5) 0.1532(5) 1.1166(4) 0.0414(19) Uani 1 1 d . . . H2D H 0.4173 0.1326 1.0959 0.050 Uiso 1 1 calc R . . C7C C 0.2466(5) 0.0122(5) 1.0335(4) 0.0381(18) Uani 1 1 d . . . H7C1 H 0.1971 -0.0242 1.0435 0.046 Uiso 1 1 calc R . . H7C2 H 0.2991 -0.0100 1.0480 0.046 Uiso 1 1 calc R . . C3D C 0.4213(6) 0.2335(5) 1.1709(4) 0.047(2) Uani 1 1 d . . . C2C C 0.1238(5) -0.0025(5) 0.7699(5) 0.0439(19) Uani 1 1 d . . . H2C H 0.0972 -0.0072 0.7114 0.053 Uiso 1 1 calc R . . O2B O 0.0852(4) 0.3931(3) 0.7780(4) 0.0639(16) Uani 1 1 d . . . C6A C 0.0723(5) 0.2557(5) 1.0720(4) 0.0398(19) Uani 1 1 d . . . C6C C 0.1099(5) 0.0088(5) 0.8954(5) 0.0428(19) Uani 1 1 d . . . C1A C 0.1605(5) 0.3006(5) 1.1464(5) 0.0406(19) Uani 1 1 d . . . O4B O 0.0060(5) 0.2829(4) 0.6460(4) 0.082(2) Uani 1 1 d . . . C4D C 0.3678(5) 0.2662(5) 1.1985(5) 0.049(2) Uani 1 1 d . . . H4D H 0.3968 0.3224 1.2356 0.058 Uiso 1 1 calc R . . C2A C 0.1993(5) 0.3874(5) 1.1670(5) 0.046(2) Uani 1 1 d . . . H2A H 0.2587 0.4187 1.2177 0.055 Uiso 1 1 calc R . . C3C C 0.2168(5) -0.0015(5) 0.8147(5) 0.0434(19) Uani 1 1 d . . . O3B O 0.1667(4) 0.3047(4) 0.7511(4) 0.0714(18) Uani 1 1 d . . . C1Y C 0.9805(5) 0.4055(5) 0.4006(5) 0.0411(19) Uani 1 1 d . . . C1C C 0.0693(5) 0.0035(4) 0.8093(5) 0.0388(18) Uani 1 1 d . . . C5Y C 0.8850(6) 0.4468(6) 0.2928(5) 0.050(2) Uani 1 1 d . . . H5Y H 0.8742 0.4897 0.2671 0.060 Uiso 1 1 calc R . . C7B C -0.0308(5) 0.0061(5) 0.7631(5) 0.0452(19) Uani 1 1 d . . . H7B1 H -0.0571 -0.0153 0.7013 0.054 Uiso 1 1 calc R . . H7B2 H -0.0744 -0.0309 0.7783 0.054 Uiso 1 1 calc R . . C3A C 0.1528(6) 0.4301(5) 1.1146(5) 0.045(2) Uani 1 1 d . . . C7A C -0.0657(5) 0.2473(5) 0.9346(4) 0.0416(19) Uani 1 1 d . . . H7A1 H -0.1009 0.2849 0.9147 0.050 Uiso 1 1 calc R . . H7A2 H -0.1081 0.2004 0.9424 0.050 Uiso 1 1 calc R . . C2Y C 0.9168(6) 0.3215(5) 0.3624(5) 0.049(2) Uani 1 1 d . . . C4A C 0.0671(5) 0.3840(5) 1.0404(5) 0.0434(19) Uani 1 1 d . . . H4A H 0.0362 0.4130 1.0041 0.052 Uiso 1 1 calc R . . C4B C 0.0134(5) 0.1545(5) 0.7553(4) 0.045(2) Uani 1 1 d . . . H4B H 0.0327 0.1358 0.7162 0.054 Uiso 1 1 calc R . . O4D O 0.5595(4) 0.3827(4) 1.2389(4) 0.0795(19) Uani 1 1 d . . . O2D O 0.5959(4) 0.2687(5) 1.2852(4) 0.097(2) Uani 1 1 d . . . C6Y C 1.0682(5) 0.4278(5) 0.4785(5) 0.0421(19) Uani 1 1 d . . . C4C C 0.2548(5) 0.0026(5) 0.8994(5) 0.0440(19) Uani 1 1 d . . . H4C H 0.3180 0.0027 0.9297 0.053 Uiso 1 1 calc R . . C2B C -0.0016(5) 0.2665(5) 0.8342(4) 0.0380(18) Uani 1 1 d . . . H2B H 0.0068 0.3245 0.8497 0.046 Uiso 1 1 calc R . . C5B C -0.0266(5) 0.0961(5) 0.7868(5) 0.0406(19) Uani 1 1 d . . . C12Y C 1.1730(7) 0.3917(7) 0.5936(6) 0.066(3) Uani 1 1 d . . . H12Y H 1.1881 0.3511 0.6213 0.080 Uiso 1 1 calc R . . C5D C 0.2728(5) 0.2188(5) 1.1730(4) 0.0411(19) Uani 1 1 d . . . C7D C 0.2147(6) 0.2545(5) 1.2030(5) 0.049(2) Uani 1 1 d . . . H7D1 H 0.2586 0.2944 1.2609 0.059 Uiso 1 1 calc R . . H7D2 H 0.1673 0.2076 1.2062 0.059 Uiso 1 1 calc R . . C7Y C 1.0870(6) 0.3661(5) 0.5170(5) 0.045(2) Uani 1 1 d . . . C3Y C 0.8313(6) 0.3019(6) 0.2865(5) 0.062(2) Uani 1 1 d . . . H3Y H 0.7853 0.2456 0.2594 0.074 Uiso 1 1 calc R . . C11Y C 1.2353(7) 0.4738(7) 0.6290(6) 0.073(3) Uani 1 1 d . . . H11Y H 1.2934 0.4910 0.6813 0.087 Uiso 1 1 calc R . . C10Y C 1.2123(7) 0.5316(6) 0.5873(6) 0.063(2) Uani 1 1 d . . . H10Y H 1.2555 0.5890 0.6109 0.076 Uiso 1 1 calc R . . C9Y C 0.9404(7) 0.2596(6) 0.4031(6) 0.068(3) Uani 1 1 d . . . H9Y H 0.8980 0.2019 0.3768 0.082 Uiso 1 1 calc R . . C4Y C 0.8150(6) 0.3658(6) 0.2516(5) 0.058(2) Uani 1 1 d . . . H4Y H 0.7572 0.3545 0.2007 0.070 Uiso 1 1 calc R . . C8Y C 1.0216(7) 0.2815(6) 0.4781(6) 0.061(2) Uani 1 1 d . . . H8Y H 1.0347 0.2396 0.5046 0.073 Uiso 1 1 calc R . . C6Z C 0.0774(7) 0.3844(6) 0.2750(6) 0.055(2) Uani 1 1 d . . . C1Z C -0.0100(7) 0.3557(6) 0.1979(6) 0.053(2) Uani 1 1 d . . . N2Z N 0.1326(6) 0.4684(5) 0.3110(5) 0.067(2) Uani 1 1 d . . . H2Z H 0.1110 0.5037 0.2857 0.080 Uiso 1 1 calc R . . N1Z N -0.0347(6) 0.4130(5) 0.1590(6) 0.070(2) Uani 1 1 d . . . C2Z C -0.0652(7) 0.2694(6) 0.1662(6) 0.064(3) Uani 1 1 d . . . C7Z C 0.1098(8) 0.3272(7) 0.3180(6) 0.066(3) Uani 1 1 d . . . C11Z C 0.2519(8) 0.4470(9) 0.4259(7) 0.080(3) Uani 1 1 d . . . H11Z H 0.3118 0.4693 0.4772 0.096 Uiso 1 1 calc R . . C5Z C -0.1160(9) 0.3830(8) 0.0848(8) 0.078(3) Uani 1 1 d . . . H5Z H -0.1343 0.4218 0.0556 0.093 Uiso 1 1 calc R . . C3Z C -0.1480(9) 0.2419(8) 0.0905(8) 0.092(4) Uani 1 1 d . . . H3Z H -0.1868 0.1832 0.0672 0.111 Uiso 1 1 calc R . . C8Z C 0.0504(10) 0.2410(7) 0.2830(8) 0.083(3) Uani 1 1 d . . . H8Z H 0.0696 0.2018 0.3113 0.100 Uiso 1 1 calc R . . C9Z C -0.0335(9) 0.2133(6) 0.2099(8) 0.076(3) Uani 1 1 d . . . H9Z H -0.0724 0.1546 0.1871 0.091 Uiso 1 1 calc R . . C12Z C 0.1988(10) 0.3615(9) 0.3944(8) 0.090(3) Uani 1 1 d . . . H12Z H 0.2223 0.3249 0.4244 0.108 Uiso 1 1 calc R . . C4Z C -0.1770(8) 0.2958(8) 0.0471(8) 0.086(3) Uani 1 1 d . . . H4Z H -0.2350 0.2761 -0.0057 0.103 Uiso 1 1 calc R . . C10Z C 0.2173(8) 0.5005(8) 0.3821(7) 0.082(3) Uani 1 1 d . . . H10Z H 0.2538 0.5597 0.4028 0.098 Uiso 1 1 calc R . . C5A C 0.0248(5) 0.2964(5) 1.0175(4) 0.0380(18) Uani 1 1 d . . . O1W O 0.0991(5) 0.5999(4) 0.2603(4) 0.0747(18) Uani 1 1 d . . . O2W O 0.5118(5) 0.2144(5) 0.8760(5) 0.083(2) Uani 1 1 d D . . H2W1 H 0.457(4) 0.183(7) 0.864(8) 0.124 Uiso 1 1 d D . . H2W2 H 0.542(8) 0.183(7) 0.892(8) 0.124 Uiso 1 1 d D . . O3W O 0.5751(5) 0.0935(5) 0.9356(5) 0.097(2) Uani 1 1 d . . . O4W O 0.2292(5) 0.1957(4) 0.6876(5) 0.090(2) Uani 1 1 d . . . O5W O -0.1373(6) 0.3467(5) 0.5330(5) 0.101(2) Uani 1 1 d . . . O6W O 0.1030(7) 0.1058(5) 0.5168(6) 0.127(3) Uani 1 1 d . . . O7W O 0.5445(6) 0.3073(5) 0.7715(5) 0.117(3) Uani 1 1 d . . . O8W O 0.3798(7) -0.1434(5) 0.9009(5) 0.115(3) Uani 1 1 d . . . O9W O 0.7197(6) 0.2029(5) 0.3869(6) 0.126(3) Uani 1 1 d . . . O10W O 0.3684(6) 0.3080(6) 0.6637(6) 0.130(3) Uani 1 1 d . . . O11W O 0.0960(7) -0.0512(5) 0.5338(5) 0.138(4) Uani 1 1 d . . . N1X N 0.5575(5) 0.3604(4) 1.0003(4) 0.0558(18) Uani 1 1 d D . . H1X H 0.5270 0.3091 0.9640 0.067 Uiso 1 1 calc R . . N2X N 0.3714(5) 0.2684(4) 0.9472(4) 0.0501(17) Uani 1 1 d D . . C1X C 0.5108(5) 0.3937(5) 1.0332(4) 0.047(2) Uani 1 1 d D . . C2X C 0.5585(6) 0.4720(5) 1.0924(5) 0.053(2) Uani 1 1 d D . . C3X C 0.6565(6) 0.5164(6) 1.1162(6) 0.067(3) Uani 1 1 d D . . H3X H 0.6914 0.5712 1.1566 0.081 Uiso 1 1 calc R . . C4X C 0.6993(6) 0.4799(6) 1.0809(6) 0.073(3) Uani 1 1 d D . . H4X H 0.7654 0.5082 1.0981 0.088 Uiso 1 1 calc R . . C5X C 0.6485(6) 0.4030(6) 1.0210(5) 0.064(2) Uani 1 1 d D . . H5X H 0.6779 0.3794 0.9937 0.077 Uiso 1 1 calc R . . C6X C 0.4118(5) 0.3436(5) 1.0055(4) 0.0427(19) Uani 1 1 d D . . C7X C 0.3633(6) 0.3791(5) 1.0399(5) 0.051(2) Uani 1 1 d D . . C8X C 0.4138(7) 0.4608(6) 1.1000(5) 0.066(3) Uani 1 1 d D . . H8X H 0.3813 0.4845 1.1236 0.079 Uiso 1 1 calc R . . C9X C 0.5079(7) 0.5066(6) 1.1250(5) 0.067(3) Uani 1 1 d D . . H9X H 0.5394 0.5618 1.1644 0.080 Uiso 1 1 calc R . . C10X C 0.2797(6) 0.2231(5) 0.9236(5) 0.056(2) Uani 1 1 d D . . H10X H 0.2493 0.1687 0.8829 0.067 Uiso 1 1 calc R . . C11X C 0.2270(6) 0.2516(6) 0.9557(5) 0.057(2) Uani 1 1 d D . . H11X H 0.1626 0.2165 0.9379 0.068 Uiso 1 1 calc R . . C12X C 0.2673(6) 0.3287(6) 1.0118(5) 0.059(2) Uani 1 1 d D . . H12X H 0.2308 0.3492 1.0325 0.071 Uiso 1 1 calc R . . O12W O -0.1636(14) 0.1458(9) 0.5581(10) 0.101(5) Uani 0.638(8) 1 d P A 1 N1Q N -0.245(2) 0.1292(9) 0.660(2) 0.075(5) Uani 0.638(8) 1 d PDU A 1 H1Q H -0.2244 0.1183 0.6241 0.090 Uiso 0.638(8) 1 calc PR A 1 N2Q N -0.251(2) -0.0287(9) 0.6014(16) 0.072(4) Uani 0.638(8) 1 d PDU A 1 C1Q C -0.2831(17) 0.0650(8) 0.6841(12) 0.067(4) Uani 0.638(8) 1 d PDU A 1 C2Q C -0.3209(19) 0.0801(11) 0.7363(15) 0.092(6) Uani 0.638(8) 1 d PDU A 1 C3Q C -0.313(4) 0.1641(13) 0.766(3) 0.116(9) Uani 0.638(8) 1 d PDU A 1 H3Q H -0.3384 0.1764 0.8025 0.139 Uiso 0.638(8) 1 calc PR A 1 C4Q C -0.2704(19) 0.2267(11) 0.7433(15) 0.113(7) Uani 0.638(8) 1 d PDU A 1 H4Q H -0.2640 0.2832 0.7642 0.136 Uiso 0.638(8) 1 calc PR A 1 C5Q C -0.2360(16) 0.2078(10) 0.6892(13) 0.101(6) Uani 0.638(8) 1 d PDU A 1 H5Q H -0.2060 0.2515 0.6726 0.121 Uiso 0.638(8) 1 calc PR A 1 C6Q C -0.2897(10) -0.0185(8) 0.6501(8) 0.065(3) Uani 0.638(8) 1 d PDU A 1 C7Q C -0.3379(12) -0.0868(9) 0.6701(9) 0.075(4) Uani 0.638(8) 1 d PDU A 1 C8Q C -0.3791(16) -0.0696(12) 0.7203(13) 0.098(6) Uani 0.638(8) 1 d PDU A 1 H8Q H -0.4154 -0.1153 0.7305 0.118 Uiso 0.638(8) 1 calc PR A 1 C9Q C -0.3687(12) 0.0110(11) 0.7552(9) 0.095(5) Uani 0.638(8) 1 d PDU A 1 H9Q H -0.3936 0.0207 0.7922 0.114 Uiso 0.638(8) 1 calc PR A 1 C10Q C -0.2578(11) -0.1066(9) 0.5696(9) 0.086(4) Uani 0.638(8) 1 d PDU A 1 H10Q H -0.2273 -0.1143 0.5368 0.103 Uiso 0.638(8) 1 calc PR A 1 C11Q C -0.3082(14) -0.1768(10) 0.5828(11) 0.092(5) Uani 0.638(8) 1 d PDU A 1 H11Q H -0.3152 -0.2317 0.5560 0.110 Uiso 0.638(8) 1 calc PR A 1 C12Q C -0.347(3) -0.1676(12) 0.633(2) 0.100(6) Uani 0.638(8) 1 d PDU A 1 H12Q H -0.3799 -0.2155 0.6429 0.120 Uiso 0.638(8) 1 calc PR A 1 O12A O 0.2569(16) 0.2105(13) 0.4894(12) 0.101(7) Uani 0.362(8) 1 d P A 2 O12B O -0.352(3) -0.1925(18) 0.606(3) 0.101(12) Uani 0.362(8) 1 d P A 2 N1Q1 N -0.3681(16) -0.0593(11) 0.6834(15) 0.057(5) Uani 0.362(8) 1 d PDU A 2 H1Q1 H -0.3515 -0.0931 0.6564 0.069 Uiso 0.362(8) 1 calc PR A 2 N2Q1 N -0.261(3) 0.0000(14) 0.611(3) 0.063(7) Uani 0.362(8) 1 d PDU A 2 C1Q1 C -0.3320(16) 0.0252(11) 0.6965(14) 0.060(5) Uani 0.362(8) 1 d PDU A 2 C2Q1 C -0.350(3) 0.0803(12) 0.745(2) 0.056(6) Uani 0.362(8) 1 d PDU A 2 C3Q1 C -0.4120(15) 0.0446(13) 0.7753(13) 0.063(5) Uani 0.362(8) 1 d PDU A 2 H3Q1 H -0.4279 0.0802 0.8074 0.076 Uiso 0.362(8) 1 calc PR A 2 C4Q1 C -0.4486(17) -0.0402(13) 0.7590(14) 0.070(6) Uani 0.362(8) 1 d PDU A 2 H4Q1 H -0.4887 -0.0639 0.7810 0.084 Uiso 0.362(8) 1 calc PR A 2 C5Q1 C -0.428(2) -0.0921(14) 0.7106(17) 0.065(7) Uani 0.362(8) 1 d PDU A 2 H5Q1 H -0.4568 -0.1518 0.6966 0.078 Uiso 0.362(8) 1 calc PR A 2 C6Q1 C -0.278(3) 0.0561(12) 0.656(2) 0.057(6) Uani 0.362(8) 1 d PDU A 2 C7Q1 C -0.240(5) 0.1446(14) 0.670(4) 0.060(8) Uani 0.362(8) 1 d PDU A 2 C8Q1 C -0.262(3) 0.1985(14) 0.719(2) 0.068(7) Uani 0.362(8) 1 d PDU A 2 H8Q1 H -0.2383 0.2576 0.7268 0.082 Uiso 0.362(8) 1 calc PR A 2 C9Q1 C -0.315(5) 0.1679(14) 0.755(4) 0.061(7) Uani 0.362(8) 1 d PDU A 2 H9Q1 H -0.3280 0.2057 0.7877 0.073 Uiso 0.362(8) 1 calc PR A 2 C101 C -0.2139(15) 0.0301(13) 0.5717(14) 0.065(6) Uani 0.362(8) 1 d PDU A 2 H101 H -0.2009 -0.0084 0.5394 0.079 Uiso 0.362(8) 1 calc PR A 2 C111 C -0.183(3) 0.1149(15) 0.575(2) 0.065(7) Uani 0.362(8) 1 d PDU A 2 H111 H -0.1528 0.1322 0.5434 0.078 Uiso 0.362(8) 1 calc PR A 2 C121 C -0.1948(15) 0.1722(13) 0.6238(14) 0.065(6) Uani 0.362(8) 1 d PDU A 2 H121 H -0.1732 0.2302 0.6269 0.078 Uiso 0.362(8) 1 calc PR A 2 N1R N 0.487(2) -0.1030(15) 0.453(2) 0.064(6) Uani 0.50 1 d PDU B -1 H1R H 0.4546 -0.1334 0.4734 0.076 Uiso 0.50 1 calc PR B -1 N2R N 0.4176(16) -0.0350(12) 0.5456(16) 0.059(5) Uani 0.50 1 d PDU B -1 C1R C 0.509(3) -0.0182(16) 0.474(3) 0.058(5) Uani 0.50 1 d PDU B -1 C2R C 0.558(2) 0.0297(14) 0.442(2) 0.064(5) Uani 0.50 1 d PDU B -1 C3R C 0.589(2) -0.0111(16) 0.3909(18) 0.069(6) Uani 0.50 1 d PDU B -1 H3R H 0.6261 0.0209 0.3704 0.083 Uiso 0.50 1 calc PR B -1 C4R C 0.565(2) -0.0962(17) 0.372(2) 0.076(7) Uani 0.50 1 d PDU B -1 H4R H 0.5840 -0.1243 0.3376 0.091 Uiso 0.50 1 calc PR B -1 C5R C 0.5125(19) -0.1414(17) 0.404(2) 0.072(7) Uani 0.50 1 d PDU B -1 H5R H 0.4945 -0.2011 0.3895 0.086 Uiso 0.50 1 calc PR B -1 C6R C 0.472(3) 0.0171(15) 0.524(3) 0.058(5) Uani 0.50 1 d PDU B -1 C7R C 0.493(3) 0.1055(16) 0.542(3) 0.056(5) Uani 0.50 1 d PDU B -1 C8R C 0.5511(12) 0.1545(12) 0.5148(10) 0.066(4) Uani 0.50 1 d PDU B -1 H8R H 0.5694 0.2143 0.5312 0.080 Uiso 0.50 1 calc PR B -1 C9R C 0.5820(12) 0.1183(11) 0.4654(10) 0.067(4) Uani 0.50 1 d PDU B -1 H9R H 0.6201 0.1528 0.4470 0.080 Uiso 0.50 1 calc PR B -1 C10R C 0.384(2) -0.0010(17) 0.5920(17) 0.068(6) Uani 0.50 1 d PDU B -1 H10R H 0.3445 -0.0370 0.6082 0.081 Uiso 0.50 1 calc PR B -1 C11R C 0.4054(18) 0.0861(17) 0.6170(17) 0.066(6) Uani 0.50 1 d PDU B -1 H11R H 0.3834 0.1088 0.6521 0.079 Uiso 0.50 1 calc PR B -1 C12R C 0.4570(16) 0.1377(16) 0.5915(18) 0.060(5) Uani 0.50 1 d PDU B -1 H12R H 0.4695 0.1966 0.6071 0.072 Uiso 0.50 1 calc PR B -1 O17W O 0.3831(14) -0.2240(11) 0.4932(11) 0.132(6) Uani 0.50 1 d P C -1 O14W O 0.4130(11) -0.3473(10) 0.5619(8) 0.120(6) Uani 0.572(10) 1 d P D 1 O16W O 0.4237(12) 0.3881(10) 1.4153(10) 0.133(6) Uani 0.572(10) 1 d P D 1 O15W O 0.4183(11) 0.5456(11) 1.3699(9) 0.121(6) Uani 0.572(10) 1 d P D 1 O13W O 1.4397(11) 0.4773(9) 0.6519(9) 0.110(5) Uani 0.572(10) 1 d P D 1 O14A O 0.479(2) -0.3452(13) 0.5231(15) 0.153(11) Uani 0.428(10) 1 d P D 2 O13A O 1.4206(17) 0.3852(12) 0.5663(11) 0.123(8) Uani 0.428(10) 1 d P D 2 O15A O 0.4132(15) 0.6456(15) 1.3917(11) 0.136(9) Uani 0.428(10) 1 d P D 2 O18W O 0.4572(14) 0.5567(10) 0.6226(11) 0.103(7) Uani 0.428(10) 1 d P D 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 S1B 0.0590(14) 0.0524(15) 0.0503(14) 0.0236(11) 0.0305(12) 0.0168(11) S1C 0.0557(13) 0.0565(15) 0.0475(13) 0.0165(11) 0.0298(11) 0.0217(11) S1A 0.0506(13) 0.0516(15) 0.0709(16) 0.0140(12) 0.0293(13) 0.0166(11) O2A 0.068(4) 0.064(4) 0.089(5) -0.002(4) -0.016(4) 0.016(4) O3A 0.121(6) 0.076(5) 0.168(8) 0.041(5) 0.119(6) 0.032(4) O4A 0.063(4) 0.050(4) 0.080(4) 0.025(3) 0.037(3) 0.030(3) S1D 0.0360(12) 0.0617(16) 0.0559(14) 0.0173(11) 0.0116(11) 0.0118(11) O1C 0.041(3) 0.057(4) 0.041(3) 0.018(3) 0.017(3) 0.024(3) O1A 0.059(4) 0.047(4) 0.046(3) 0.020(3) 0.021(3) 0.019(3) O1D 0.053(4) 0.046(3) 0.068(4) 0.025(3) 0.038(3) 0.024(3) O1B 0.061(4) 0.050(4) 0.102(5) 0.040(3) 0.053(4) 0.026(3) O2C 0.062(4) 0.063(4) 0.050(4) 0.001(3) 0.030(3) 0.001(3) O4C 0.066(4) 0.084(4) 0.071(4) 0.041(3) 0.042(3) 0.048(4) C1B 0.027(4) 0.032(5) 0.042(4) 0.014(4) 0.008(3) 0.010(3) C5C 0.032(4) 0.028(4) 0.044(5) 0.015(3) 0.017(4) 0.011(3) N1Y 0.051(4) 0.052(5) 0.048(4) 0.023(3) 0.029(4) 0.021(4) O3C 0.069(4) 0.061(4) 0.077(4) 0.029(3) 0.046(3) 0.023(3) N2Y 0.057(4) 0.047(5) 0.038(4) 0.013(3) 0.024(4) 0.010(4) C1D 0.034(4) 0.049(5) 0.037(4) 0.022(4) 0.016(4) 0.024(4) O3D 0.046(3) 0.069(4) 0.065(4) 0.016(3) 0.030(3) 0.018(3) C3B 0.046(5) 0.044(5) 0.029(4) 0.017(3) 0.023(4) 0.019(4) C6D 0.033(5) 0.057(6) 0.042(5) 0.030(4) 0.014(4) 0.018(4) C6B 0.033(4) 0.034(5) 0.046(5) 0.018(4) 0.012(4) 0.008(4) C2D 0.044(5) 0.053(5) 0.036(4) 0.018(4) 0.021(4) 0.025(4) C7C 0.035(4) 0.047(5) 0.038(4) 0.023(4) 0.018(4) 0.017(4) C3D 0.045(5) 0.062(6) 0.027(4) 0.011(4) 0.011(4) 0.021(4) C2C 0.048(5) 0.043(5) 0.040(5) 0.016(4) 0.022(4) 0.013(4) O2B 0.080(4) 0.042(4) 0.079(4) 0.025(3) 0.047(4) 0.018(3) C6A 0.043(5) 0.045(6) 0.037(5) 0.013(4) 0.023(4) 0.019(4) C6C 0.047(5) 0.037(5) 0.047(5) 0.011(4) 0.027(4) 0.012(4) C1A 0.040(5) 0.054(6) 0.040(5) 0.022(4) 0.024(4) 0.023(4) O4B 0.093(5) 0.079(5) 0.045(4) 0.020(3) 0.030(4) -0.003(4) C4D 0.040(5) 0.059(6) 0.037(5) 0.012(4) 0.011(4) 0.020(4) C2A 0.036(4) 0.057(6) 0.041(5) 0.008(4) 0.022(4) 0.010(4) C3C 0.044(5) 0.039(5) 0.041(5) 0.003(4) 0.020(4) 0.014(4) O3B 0.077(4) 0.068(4) 0.096(5) 0.040(4) 0.058(4) 0.030(3) C1Y 0.048(5) 0.044(5) 0.042(5) 0.013(4) 0.030(4) 0.018(4) C1C 0.030(4) 0.034(5) 0.041(5) 0.007(3) 0.009(4) 0.011(3) C5Y 0.052(5) 0.062(6) 0.060(6) 0.036(5) 0.037(5) 0.029(5) C7B 0.044(5) 0.041(5) 0.042(5) 0.011(4) 0.018(4) 0.010(4) C3A 0.052(5) 0.055(5) 0.042(5) 0.015(4) 0.032(4) 0.027(4) C7A 0.039(4) 0.050(5) 0.048(5) 0.029(4) 0.024(4) 0.024(4) C2Y 0.059(5) 0.049(6) 0.041(5) 0.020(4) 0.024(4) 0.019(5) C4A 0.047(5) 0.049(6) 0.038(5) 0.019(4) 0.021(4) 0.021(4) C4B 0.047(5) 0.054(6) 0.027(4) 0.008(4) 0.014(4) 0.016(4) O4D 0.062(4) 0.053(4) 0.092(5) -0.002(3) 0.031(4) 0.001(3) O2D 0.048(4) 0.147(7) 0.079(5) 0.062(5) 0.009(3) 0.034(4) C6Y 0.043(5) 0.040(5) 0.046(5) 0.013(4) 0.027(4) 0.011(4) C4C 0.039(4) 0.042(5) 0.044(5) 0.014(4) 0.014(4) 0.016(4) C2B 0.039(4) 0.027(4) 0.045(5) 0.019(4) 0.015(4) 0.012(4) C5B 0.035(4) 0.035(5) 0.045(5) 0.011(4) 0.012(4) 0.016(4) C12Y 0.070(7) 0.089(8) 0.056(6) 0.037(5) 0.037(6) 0.034(6) C5D 0.040(5) 0.054(6) 0.027(4) 0.015(4) 0.014(4) 0.016(4) C7D 0.058(5) 0.053(5) 0.039(5) 0.015(4) 0.026(4) 0.021(4) C7Y 0.048(5) 0.046(6) 0.048(5) 0.019(4) 0.028(4) 0.016(4) C3Y 0.051(5) 0.064(6) 0.055(6) 0.014(5) 0.025(5) 0.003(5) C11Y 0.055(6) 0.098(9) 0.055(6) 0.032(6) 0.024(5) 0.015(6) C10Y 0.059(6) 0.072(7) 0.049(6) 0.014(5) 0.030(5) 0.006(5) C9Y 0.077(7) 0.045(6) 0.064(6) 0.014(5) 0.028(6) 0.009(5) C4Y 0.049(5) 0.080(7) 0.046(5) 0.027(5) 0.023(4) 0.023(6) C8Y 0.080(7) 0.055(6) 0.060(6) 0.028(5) 0.040(6) 0.028(6) C6Z 0.066(6) 0.051(6) 0.074(7) 0.018(5) 0.055(6) 0.026(5) C1Z 0.072(6) 0.049(6) 0.062(6) 0.020(5) 0.047(5) 0.030(5) N2Z 0.078(6) 0.065(6) 0.084(6) 0.029(5) 0.058(5) 0.028(5) N1Z 0.091(6) 0.080(6) 0.078(6) 0.034(5) 0.063(6) 0.043(5) C2Z 0.074(7) 0.057(7) 0.069(7) 0.007(5) 0.048(6) 0.021(6) C7Z 0.082(7) 0.078(8) 0.062(7) 0.026(6) 0.049(6) 0.038(6) C11Z 0.073(7) 0.122(11) 0.062(7) 0.031(7) 0.037(6) 0.052(8) C5Z 0.090(8) 0.101(10) 0.086(8) 0.039(7) 0.065(7) 0.056(8) C3Z 0.089(9) 0.095(9) 0.097(10) 0.000(8) 0.059(8) 0.034(8) C8Z 0.128(10) 0.060(8) 0.111(10) 0.036(7) 0.091(9) 0.043(7) C9Z 0.108(9) 0.043(6) 0.096(9) 0.024(6) 0.066(8) 0.024(6) C12Z 0.118(10) 0.112(11) 0.095(9) 0.043(8) 0.080(9) 0.067(9) C4Z 0.082(8) 0.087(9) 0.090(8) 0.004(7) 0.051(7) 0.032(8) C10Z 0.064(7) 0.101(9) 0.076(8) 0.014(7) 0.039(6) 0.022(7) C5A 0.041(4) 0.041(5) 0.036(4) 0.012(4) 0.022(4) 0.014(4) O1W 0.093(5) 0.050(4) 0.097(5) 0.028(3) 0.058(4) 0.028(3) O2W 0.073(5) 0.075(5) 0.090(5) 0.015(4) 0.036(5) 0.023(4) O3W 0.073(5) 0.091(5) 0.118(6) 0.029(4) 0.036(4) 0.037(4) O4W 0.102(5) 0.087(5) 0.099(5) 0.039(4) 0.053(5) 0.047(4) O5W 0.125(6) 0.084(5) 0.112(6) 0.050(4) 0.065(5) 0.040(5) O6W 0.135(7) 0.095(6) 0.125(7) 0.036(5) 0.043(6) 0.041(6) O7W 0.088(5) 0.113(7) 0.115(6) 0.039(5) 0.036(5) 0.006(5) O8W 0.164(8) 0.110(6) 0.103(6) 0.048(5) 0.070(6) 0.081(6) O9W 0.094(6) 0.098(6) 0.164(8) 0.065(6) 0.042(6) 0.028(5) O10W 0.116(7) 0.134(8) 0.166(9) 0.085(7) 0.075(6) 0.052(6) O11W 0.142(8) 0.100(6) 0.099(6) 0.009(5) -0.004(5) 0.058(6) N1X 0.057(5) 0.046(4) 0.063(5) 0.018(3) 0.028(4) 0.019(4) N2X 0.052(4) 0.042(4) 0.058(4) 0.023(4) 0.026(4) 0.019(4) C1X 0.049(5) 0.061(6) 0.030(4) 0.017(4) 0.014(4) 0.026(5) C2X 0.053(6) 0.056(6) 0.042(5) 0.017(4) 0.018(4) 0.019(5) C3X 0.056(6) 0.054(6) 0.065(6) 0.019(5) 0.013(5) 0.010(5) C4X 0.036(5) 0.084(8) 0.081(7) 0.030(6) 0.021(5) 0.006(5) C5X 0.036(5) 0.067(7) 0.062(6) 0.016(5) 0.012(5) 0.003(5) C6X 0.043(5) 0.040(5) 0.039(5) 0.008(4) 0.017(4) 0.014(4) C7X 0.048(5) 0.063(6) 0.037(5) 0.017(4) 0.016(4) 0.022(5) C8X 0.080(7) 0.076(7) 0.048(5) 0.005(5) 0.036(5) 0.041(6) C9X 0.071(7) 0.056(6) 0.051(6) 0.010(4) 0.014(5) 0.022(6) C10X 0.050(6) 0.044(5) 0.059(6) 0.017(4) 0.021(5) 0.006(5) C11X 0.045(5) 0.074(7) 0.049(5) 0.022(5) 0.022(5) 0.019(5) C12X 0.058(6) 0.076(7) 0.051(6) 0.023(5) 0.027(5) 0.032(5) O12W 0.089(11) 0.088(10) 0.082(10) 0.017(8) 0.020(7) 0.012(9) N1Q 0.062(12) 0.052(7) 0.061(15) -0.001(9) -0.005(11) 0.018(10) N2Q 0.075(11) 0.057(7) 0.046(9) 0.007(9) 0.003(6) 0.018(9) C1Q 0.060(11) 0.064(7) 0.025(12) 0.002(7) -0.017(7) 0.021(8) C2Q 0.096(18) 0.100(10) 0.042(11) 0.007(9) 0.004(9) 0.040(10) C3Q 0.101(19) 0.117(12) 0.07(2) -0.019(13) -0.006(13) 0.056(15) C4Q 0.086(14) 0.066(9) 0.086(16) -0.047(10) -0.023(9) 0.030(11) C5Q 0.087(14) 0.056(8) 0.073(15) -0.015(9) -0.021(9) 0.024(9) C6Q 0.065(9) 0.064(7) 0.031(8) 0.020(6) -0.008(6) 0.024(7) C7Q 0.090(11) 0.078(8) 0.039(9) 0.034(7) 0.006(7) 0.042(8) C8Q 0.103(16) 0.117(11) 0.060(13) 0.044(10) 0.024(11) 0.036(11) C9Q 0.091(12) 0.142(11) 0.037(9) 0.028(9) 0.012(8) 0.054(11) C10Q 0.067(10) 0.062(8) 0.074(10) 0.000(7) -0.003(7) 0.023(8) C11Q 0.100(14) 0.051(8) 0.072(12) 0.002(8) 0.000(8) 0.032(8) C12Q 0.121(17) 0.067(8) 0.064(15) 0.026(10) 0.008(9) 0.028(11) O12A 0.131(18) 0.084(15) 0.084(14) 0.048(11) 0.050(13) 0.029(13) O12B 0.13(3) 0.11(2) 0.14(4) 0.06(2) 0.10(3) 0.07(2) N1Q1 0.077(14) 0.067(9) 0.056(14) 0.045(10) 0.030(11) 0.058(10) N2Q1 0.054(15) 0.060(13) 0.046(17) 0.011(15) 0.007(10) 0.011(15) C1Q1 0.059(14) 0.062(9) 0.041(13) 0.016(11) 0.009(9) 0.020(11) C2Q1 0.042(15) 0.062(10) 0.050(15) 0.022(10) 0.000(10) 0.031(10) C3Q1 0.065(14) 0.086(11) 0.048(13) 0.038(11) 0.016(10) 0.053(11) C4Q1 0.070(15) 0.088(12) 0.055(14) 0.033(12) 0.028(11) 0.033(12) C5Q1 0.064(17) 0.072(12) 0.042(15) 0.022(11) 0.012(12) 0.022(11) C6Q1 0.042(14) 0.063(11) 0.040(19) 0.018(11) 0.000(12) 0.014(11) C7Q1 0.040(17) 0.054(11) 0.022(15) -0.012(14) -0.013(11) -0.015(15) C8Q1 0.058(19) 0.066(13) 0.024(18) -0.006(13) -0.005(11) -0.004(14) C9Q1 0.044(18) 0.064(11) 0.041(18) 0.005(13) -0.002(13) 0.017(14) C101 0.033(12) 0.066(11) 0.070(15) 0.014(11) 0.011(9) 0.008(11) C111 0.039(15) 0.071(13) 0.051(16) 0.015(13) 0.004(11) 0.004(14) C121 0.037(12) 0.061(12) 0.068(15) 0.017(10) 0.011(10) 0.002(11) N1R 0.036(14) 0.091(6) 0.053(10) 0.026(7) 0.012(10) 0.024(8) N2R 0.030(11) 0.095(9) 0.033(9) 0.024(7) 0.003(8) 0.015(7) C1R 0.030(13) 0.092(6) 0.046(9) 0.029(7) 0.010(8) 0.024(7) C2R 0.045(12) 0.098(8) 0.043(10) 0.028(8) 0.017(9) 0.023(8) C3R 0.045(14) 0.105(10) 0.045(12) 0.022(9) 0.016(11) 0.022(10) C4R 0.047(15) 0.106(11) 0.060(13) 0.015(10) 0.021(12) 0.022(11) C5R 0.039(16) 0.094(9) 0.066(12) 0.017(8) 0.016(11) 0.021(10) C6R 0.035(14) 0.092(6) 0.037(8) 0.024(6) 0.009(8) 0.020(7) C7R 0.031(12) 0.093(6) 0.036(9) 0.026(7) 0.007(8) 0.024(8) C8R 0.054(9) 0.095(8) 0.048(9) 0.030(7) 0.022(6) 0.024(7) C9R 0.055(9) 0.097(7) 0.046(9) 0.029(7) 0.024(7) 0.022(8) C10R 0.036(12) 0.112(11) 0.031(11) 0.017(9) 0.006(9) 0.011(9) C11R 0.021(12) 0.114(11) 0.032(10) 0.005(9) 0.001(8) 0.011(9) C12R 0.010(11) 0.103(9) 0.046(10) 0.017(7) -0.001(7) 0.021(8) O17W 0.150(16) 0.110(14) 0.123(14) 0.061(11) 0.060(13) 0.030(12) O14W 0.109(11) 0.129(13) 0.074(9) 0.021(8) 0.036(9) -0.002(9) O16W 0.152(14) 0.100(12) 0.124(13) -0.009(9) 0.073(12) 0.027(10) O15W 0.110(11) 0.147(15) 0.088(10) 0.025(10) 0.039(9) 0.045(10) O13W 0.127(12) 0.111(12) 0.125(12) 0.048(9) 0.075(10) 0.067(10) O14A 0.22(3) 0.075(15) 0.15(2) 0.053(13) 0.10(2) 0.024(16) O13A 0.19(2) 0.102(15) 0.088(14) 0.024(11) 0.076(14) 0.064(15) O15A 0.132(17) 0.14(2) 0.073(13) -0.006(12) 0.052(12) -0.017(14) O18W 0.136(16) 0.060(12) 0.092(13) -0.002(9) 0.072(12) -0.007(10) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 S1B O4B 1.429(6) . ? S1B O3B 1.446(6) . ? S1B O2B 1.459(6) . ? S1B C3B 1.774(7) . ? S1C O2C 1.434(6) . ? S1C O4C 1.448(6) . ? S1C O3C 1.469(6) . ? S1C C3C 1.777(8) . ? S1A O3A 1.431(7) . ? S1A O2A 1.434(7) . ? S1A O4A 1.436(6) . ? S1A C3A 1.784(8) . ? S1D O2D 1.439(6) . ? S1D O4D 1.444(6) . ? S1D O3D 1.454(6) . ? S1D C3D 1.789(8) . ? O1C C6C 1.359(8) . ? O1C H1C 0.8400 . ? O1A C6A 1.359(9) . ? O1A H1A 0.8400 . ? O1D C6D 1.386(9) . ? O1D H1D 0.8400 . ? O1B C6B 1.383(9) . ? O1B H1B 0.8400 . ? C1B C2B 1.398(10) . ? C1B C6B 1.404(10) . ? C1B C7A 1.509(10) . ? C5C C4C 1.390(10) . ? C5C C6C 1.397(10) . ? C5C C7C 1.513(9) . ? N1Y C5Y 1.322(10) . ? N1Y C1Y 1.375(9) . ? N2Y C10Y 1.305(10) . ? N2Y C6Y 1.349(9) . ? N2Y H2Y 0.8800 . ? C1D C6D 1.385(10) . ? C1D C2D 1.393(10) . ? C1D C7C 1.506(10) . ? C3B C2B 1.358(10) . ? C3B C4B 1.379(10) . ? C6D C5D 1.412(11) . ? C6B C5B 1.405(10) . ? C2D C3D 1.367(10) . ? C2D H2D 0.9500 . ? C7C H7C1 0.9900 . ? C7C H7C2 0.9900 . ? C3D C4D 1.385(10) . ? C2C C1C 1.388(10) . ? C2C C3C 1.391(10) . ? C2C H2C 0.9500 . ? C6A C5A 1.392(10) . ? C6A C1A 1.400(10) . ? C6C C1C 1.406(10) . ? C1A C2A 1.376(11) . ? C1A C7D 1.532(10) . ? C4D C5D 1.385(10) . ? C4D H4D 0.9500 . ? C2A C3A 1.392(11) . ? C2A H2A 0.9500 . ? C3C C4C 1.387(10) . ? C1Y C2Y 1.391(11) . ? C1Y C6Y 1.433(10) . ? C1C C7B 1.519(10) . ? C5Y C4Y 1.386(11) . ? C5Y H5Y 0.9500 . ? C7B C5B 1.518(10) . ? C7B H7B1 0.9900 . ? C7B H7B2 0.9900 . ? C3A C4A 1.382(10) . ? C7A C5A 1.501(10) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C2Y C3Y 1.402(11) . ? C2Y C9Y 1.436(12) . ? C4A C5A 1.389(10) . ? C4A H4A 0.9500 . ? C4B C5B 1.387(10) . ? C4B H4B 0.9500 . ? C6Y C7Y 1.392(10) . ? C4C H4C 0.9500 . ? C2B H2B 0.9500 . ? C12Y C11Y 1.360(13) . ? C12Y C7Y 1.400(11) . ? C12Y H12Y 0.9500 . ? C5D C7D 1.506(10) . ? C7D H7D1 0.9900 . ? C7D H7D2 0.9900 . ? C7Y C8Y 1.407(11) . ? C3Y C4Y 1.385(12) . ? C3Y H3Y 0.9500 . ? C11Y C10Y 1.380(13) . ? C11Y H11Y 0.9500 . ? C10Y H10Y 0.9500 . ? C9Y C8Y 1.352(12) . ? C9Y H9Y 0.9500 . ? C4Y H4Y 0.9500 . ? C8Y H8Y 0.9500 . ? C6Z N2Z 1.359(11) . ? C6Z C1Z 1.410(12) . ? C6Z C7Z 1.426(13) . ? C1Z N1Z 1.354(11) . ? C1Z C2Z 1.391(12) . ? N2Z C10Z 1.330(12) . ? N2Z H2Z 0.8800 . ? N1Z C5Z 1.333(12) . ? C2Z C3Z 1.361(14) . ? C2Z C9Z 1.413(14) . ? C7Z C8Z 1.404(14) . ? C7Z C12Z 1.413(15) . ? C11Z C12Z 1.373(15) . ? C11Z C10Z 1.392(14) . ? C11Z H11Z 0.9500 . ? C5Z C4Z 1.424(15) . ? C5Z H5Z 0.9500 . ? C3Z C4Z 1.364(15) . ? C3Z H3Z 0.9500 . ? C8Z C9Z 1.345(14) . ? C8Z H8Z 0.9500 . ? C9Z H9Z 0.9500 . ? C12Z H12Z 0.9500 . ? C4Z H4Z 0.9500 . ? C10Z H10Z 0.9500 . ? O2W H2W1 0.83(2) . ? O2W H2W2 0.83(2) . ? N1X C5X 1.332(9) . ? N1X C1X 1.349(9) . ? N1X H1X 0.8800 . ? N2X C6X 1.333(9) . ? N2X C10X 1.339(9) . ? C1X C2X 1.369(10) . ? C1X C6X 1.440(9) . ? C2X C9X 1.413(11) . ? C2X C3X 1.423(11) . ? C3X C4X 1.349(11) . ? C3X H3X 0.9500 . ? C4X C5X 1.357(11) . ? C4X H4X 0.9500 . ? C5X H5X 0.9500 . ? C6X C7X 1.410(10) . ? C7X C12X 1.400(11) . ? C7X C8X 1.416(11) . ? C8X C9X 1.368(11) . ? C8X H8X 0.9500 . ? C9X H9X 0.9500 . ? C10X C11X 1.387(10) . ? C10X H10X 0.9500 . ? C11X C12X 1.340(11) . ? C11X H11X 0.9500 . ? C12X H12X 0.9500 . ? N1Q C5Q 1.323(14) . ? N1Q C1Q 1.351(15) . ? N1Q H1Q 0.8800 . ? N2Q C6Q 1.320(14) . ? N2Q C10Q 1.333(14) . ? C1Q C2Q 1.378(15) . ? C1Q C6Q 1.432(13) . ? C2Q C3Q 1.418(17) . ? C2Q C9Q 1.418(17) . ? C3Q C4Q 1.350(18) . ? C3Q H3Q 0.9500 . ? C4Q C5Q 1.376(17) . ? C4Q H4Q 0.9500 . ? C5Q H5Q 0.9500 . ? C6Q C7Q 1.424(15) . ? C7Q C12Q 1.394(17) . ? C7Q C8Q 1.400(16) . ? C8Q C9Q 1.368(16) . ? C8Q H8Q 0.9500 . ? C9Q H9Q 0.9500 . ? C10Q C11Q 1.391(16) . ? C10Q H10Q 0.9500 . ? C11Q C12Q 1.336(18) . ? C11Q H11Q 0.9500 . ? C12Q H12Q 0.9500 . ? N1Q1 C5Q1 1.323(17) . ? N1Q1 C1Q1 1.356(16) . ? N1Q1 H1Q1 0.8800 . ? N2Q1 C6Q1 1.332(16) . ? N2Q1 C101 1.342(17) . ? C1Q1 C2Q1 1.380(16) . ? C1Q1 C6Q1 1.433(15) . ? C2Q1 C3Q1 1.412(18) . ? C2Q1 C9Q1 1.413(19) . ? C3Q1 C4Q1 1.351(18) . ? C3Q1 H3Q1 0.9500 . ? C4Q1 C5Q1 1.372(18) . ? C4Q1 H4Q1 0.9500 . ? C5Q1 H5Q1 0.9500 . ? C6Q1 C7Q1 1.419(17) . ? C7Q1 C121 1.404(18) . ? C7Q1 C8Q1 1.414(18) . ? C8Q1 C9Q1 1.357(18) . ? C8Q1 H8Q1 0.9500 . ? C9Q1 H9Q1 0.9500 . ? C101 C111 1.392(18) . ? C101 H101 0.9500 . ? C111 C121 1.337(19) . ? C111 H111 0.9500 . ? C121 H121 0.9500 . ? N1R C5R 1.317(16) . ? N1R C1R 1.356(15) . ? N1R H1R 0.8800 . ? N2R C6R 1.325(15) . ? N2R C10R 1.344(16) . ? C1R C2R 1.377(16) . ? C1R C6R 1.440(13) . ? C2R C9R 1.412(18) . ? C2R C3R 1.422(17) . ? C3R C4R 1.357(18) . ? C3R H3R 0.9500 . ? C4R C5R 1.373(17) . ? C4R H4R 0.9500 . ? C5R H5R 0.9500 . ? C6R C7R 1.421(16) . ? C7R C12R 1.400(17) . ? C7R C8R 1.413(17) . ? C8R C9R 1.367(15) . ? C8R H8R 0.9500 . ? C9R H9R 0.9500 . ? C10R C11R 1.397(17) . ? C10R H10R 0.9500 . ? C11R C12R 1.339(17) . ? C11R H11R 0.9500 . ? C12R H12R 0.9500 . ? 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 O4B S1B O3B 113.4(4) . . ? O4B S1B O2B 112.3(4) . . ? O3B S1B O2B 112.2(4) . . ? O4B S1B C3B 106.4(4) . . ? O3B S1B C3B 106.6(3) . . ? O2B S1B C3B 105.4(3) . . ? O2C S1C O4C 112.8(4) . . ? O2C S1C O3C 112.7(4) . . ? O4C S1C O3C 111.4(4) . . ? O2C S1C C3C 106.3(4) . . ? O4C S1C C3C 107.3(4) . . ? O3C S1C C3C 105.8(3) . . ? O3A S1A O2A 111.8(5) . . ? O3A S1A O4A 113.1(4) . . ? O2A S1A O4A 112.1(4) . . ? O3A S1A C3A 106.4(4) . . ? O2A S1A C3A 106.6(4) . . ? O4A S1A C3A 106.4(4) . . ? O2D S1D O4D 110.7(5) . . ? O2D S1D O3D 113.1(4) . . ? O4D S1D O3D 113.5(4) . . ? O2D S1D C3D 104.7(4) . . ? O4D S1D C3D 107.2(4) . . ? O3D S1D C3D 106.9(4) . . ? C6C O1C H1C 109.5 . . ? C6A O1A H1A 109.5 . . ? C6D O1D H1D 109.5 . . ? C6B O1B H1B 109.5 . . ? C2B C1B C6B 117.7(7) . . ? C2B C1B C7A 119.3(6) . . ? C6B C1B C7A 123.0(6) . . ? C4C C5C C6C 118.2(7) . . ? C4C C5C C7C 119.3(6) . . ? C6C C5C C7C 122.5(6) . . ? C5Y N1Y C1Y 116.6(7) . . ? C10Y N2Y C6Y 122.6(7) . . ? C10Y N2Y H2Y 118.7 . . ? C6Y N2Y H2Y 118.7 . . ? C6D C1D C2D 117.6(7) . . ? C6D C1D C7C 123.5(7) . . ? C2D C1D C7C 118.9(6) . . ? C2B C3B C4B 119.5(7) . . ? C2B C3B S1B 120.0(6) . . ? C4B C3B S1B 120.4(6) . . ? C1D C6D O1D 117.1(7) . . ? C1D C6D C5D 122.9(7) . . ? O1D C6D C5D 120.0(7) . . ? O1B C6B C1B 115.7(7) . . ? O1B C6B C5B 122.5(6) . . ? C1B C6B C5B 121.8(7) . . ? C3D C2D C1D 121.0(7) . . ? C3D C2D H2D 119.5 . . ? C1D C2D H2D 119.5 . . ? C1D C7C C5C 112.8(6) . . ? C1D C7C H7C1 109.0 . . ? C5C C7C H7C1 109.0 . . ? C1D C7C H7C2 109.0 . . ? C5C C7C H7C2 109.0 . . ? H7C1 C7C H7C2 107.8 . . ? C2D C3D C4D 120.4(7) . . ? C2D C3D S1D 120.3(6) . . ? C4D C3D S1D 119.1(6) . . ? C1C C2C C3C 121.0(7) . . ? C1C C2C H2C 119.5 . . ? C3C C2C H2C 119.5 . . ? O1A C6A C5A 119.1(7) . . ? O1A C6A C1A 119.3(7) . . ? C5A C6A C1A 121.7(8) . . ? O1C C6C C5C 122.2(7) . . ? O1C C6C C1C 116.0(7) . . ? C5C C6C C1C 121.7(7) . . ? C2A C1A C6A 118.8(7) . . ? C2A C1A C7D 120.2(7) . . ? C6A C1A C7D 121.0(7) . . ? C5D C4D C3D 121.3(8) . . ? C5D C4D H4D 119.3 . . ? C3D C4D H4D 119.3 . . ? C1A C2A C3A 120.9(7) . . ? C1A C2A H2A 119.5 . . ? C3A C2A H2A 119.5 . . ? C4C C3C C2C 119.7(7) . . ? C4C C3C S1C 119.8(6) . . ? C2C C3C S1C 120.3(6) . . ? N1Y C1Y C2Y 123.0(7) . . ? N1Y C1Y C6Y 117.4(7) . . ? C2Y C1Y C6Y 119.5(7) . . ? C2C C1C C6C 118.2(7) . . ? C2C C1C C7B 122.4(7) . . ? C6C C1C C7B 119.4(7) . . ? N1Y C5Y C4Y 124.9(7) . . ? N1Y C5Y H5Y 117.6 . . ? C4Y C5Y H5Y 117.6 . . ? C5B C7B C1C 110.3(6) . . ? C5B C7B H7B1 109.6 . . ? C1C C7B H7B1 109.6 . . ? C5B C7B H7B2 109.6 . . ? C1C C7B H7B2 109.6 . . ? H7B1 C7B H7B2 108.1 . . ? C4A C3A C2A 119.0(8) . . ? C4A C3A S1A 120.2(6) . . ? C2A C3A S1A 120.7(6) . . ? C5A C7A C1B 110.6(6) . . ? C5A C7A H7A1 109.5 . . ? C1B C7A H7A1 109.5 . . ? C5A C7A H7A2 109.5 . . ? C1B C7A H7A2 109.5 . . ? H7A1 C7A H7A2 108.1 . . ? C1Y C2Y C3Y 118.1(7) . . ? C1Y C2Y C9Y 118.8(7) . . ? C3Y C2Y C9Y 123.2(8) . . ? C3A C4A C5A 122.0(7) . . ? C3A C4A H4A 119.0 . . ? C5A C4A H4A 119.0 . . ? C3B C4B C5B 122.5(7) . . ? C3B C4B H4B 118.8 . . ? C5B C4B H4B 118.8 . . ? N2Y C6Y C7Y 119.4(7) . . ? N2Y C6Y C1Y 120.8(7) . . ? C7Y C6Y C1Y 119.8(7) . . ? C3C C4C C5C 121.1(7) . . ? C3C C4C H4C 119.4 . . ? C5C C4C H4C 119.4 . . ? C3B C2B C1B 121.6(7) . . ? C3B C2B H2B 119.2 . . ? C1B C2B H2B 119.2 . . ? C4B C5B C6B 116.9(7) . . ? C4B C5B C7B 119.1(7) . . ? C6B C5B C7B 123.9(7) . . ? C11Y C12Y C7Y 121.1(9) . . ? C11Y C12Y H12Y 119.5 . . ? C7Y C12Y H12Y 119.5 . . ? C4D C5D C6D 116.7(7) . . ? C4D C5D C7D 121.3(7) . . ? C6D C5D C7D 122.0(7) . . ? C5D C7D C1A 114.0(6) . . ? C5D C7D H7D1 108.7 . . ? C1A C7D H7D1 108.7 . . ? C5D C7D H7D2 108.7 . . ? C1A C7D H7D2 108.7 . . ? H7D1 C7D H7D2 107.6 . . ? C6Y C7Y C12Y 117.4(8) . . ? C6Y C7Y C8Y 120.2(8) . . ? C12Y C7Y C8Y 122.5(8) . . ? C4Y C3Y C2Y 119.1(8) . . ? C4Y C3Y H3Y 120.4 . . ? C2Y C3Y H3Y 120.4 . . ? C12Y C11Y C10Y 118.4(9) . . ? C12Y C11Y H11Y 120.8 . . ? C10Y C11Y H11Y 120.8 . . ? N2Y C10Y C11Y 121.0(9) . . ? N2Y C10Y H10Y 119.5 . . ? C11Y C10Y H10Y 119.5 . . ? C8Y C9Y C2Y 121.5(8) . . ? C8Y C9Y H9Y 119.3 . . ? C2Y C9Y H9Y 119.3 . . ? C3Y C4Y C5Y 118.3(8) . . ? C3Y C4Y H4Y 120.9 . . ? C5Y C4Y H4Y 120.9 . . ? C9Y C8Y C7Y 120.2(8) . . ? C9Y C8Y H8Y 119.9 . . ? C7Y C8Y H8Y 119.9 . . ? N2Z C6Z C1Z 120.4(8) . . ? N2Z C6Z C7Z 118.1(9) . . ? C1Z C6Z C7Z 121.5(9) . . ? N1Z C1Z C2Z 124.0(9) . . ? N1Z C1Z C6Z 118.4(9) . . ? C2Z C1Z C6Z 117.6(9) . . ? C10Z N2Z C6Z 124.2(9) . . ? C10Z N2Z H2Z 117.9 . . ? C6Z N2Z H2Z 117.9 . . ? C5Z N1Z C1Z 116.6(9) . . ? C3Z C2Z C1Z 117.2(10) . . ? C3Z C2Z C9Z 122.2(11) . . ? C1Z C2Z C9Z 120.6(10) . . ? C8Z C7Z C12Z 124.2(11) . . ? C8Z C7Z C6Z 118.1(10) . . ? C12Z C7Z C6Z 117.7(10) . . ? C12Z C11Z C10Z 119.4(11) . . ? C12Z C11Z H11Z 120.3 . . ? C10Z C11Z H11Z 120.3 . . ? N1Z C5Z C4Z 123.4(10) . . ? N1Z C5Z H5Z 118.3 . . ? C4Z C5Z H5Z 118.3 . . ? C2Z C3Z C4Z 122.1(12) . . ? C2Z C3Z H3Z 118.9 . . ? C4Z C3Z H3Z 118.9 . . ? C9Z C8Z C7Z 120.6(11) . . ? C9Z C8Z H8Z 119.7 . . ? C7Z C8Z H8Z 119.7 . . ? C8Z C9Z C2Z 121.6(10) . . ? C8Z C9Z H9Z 119.2 . . ? C2Z C9Z H9Z 119.2 . . ? C11Z C12Z C7Z 120.9(11) . . ? C11Z C12Z H12Z 119.5 . . ? C7Z C12Z H12Z 119.5 . . ? C3Z C4Z C5Z 116.6(12) . . ? C3Z C4Z H4Z 121.7 . . ? C5Z C4Z H4Z 121.7 . . ? N2Z C10Z C11Z 119.6(11) . . ? N2Z C10Z H10Z 120.2 . . ? C11Z C10Z H10Z 120.2 . . ? C4A C5A C6A 117.6(7) . . ? C4A C5A C7A 120.9(7) . . ? C6A C5A C7A 121.4(7) . . ? H2W1 O2W H2W2 100(10) . . ? C5X N1X C1X 121.9(7) . . ? C5X N1X H1X 119.0 . . ? C1X N1X H1X 119.0 . . ? C6X N2X C10X 116.3(7) . . ? N1X C1X C2X 119.7(7) . . ? N1X C1X C6X 117.9(7) . . ? C2X C1X C6X 122.3(7) . . ? C1X C2X C9X 119.0(8) . . ? C1X C2X C3X 118.2(8) . . ? C9X C2X C3X 122.7(8) . . ? C4X C3X C2X 119.3(8) . . ? C4X C3X H3X 120.4 . . ? C2X C3X H3X 120.4 . . ? C3X C4X C5X 120.4(8) . . ? C3X C4X H4X 119.8 . . ? C5X C4X H4X 119.8 . . ? N1X C5X C4X 120.2(9) . . ? N1X C5X H5X 119.9 . . ? C4X C5X H5X 119.9 . . ? N2X C6X C7X 124.6(7) . . ? N2X C6X C1X 117.9(7) . . ? C7X C6X C1X 117.5(7) . . ? C12X C7X C6X 116.1(7) . . ? C12X C7X C8X 124.8(8) . . ? C6X C7X C8X 119.1(7) . . ? C9X C8X C7X 121.9(8) . . ? C9X C8X H8X 119.1 . . ? C7X C8X H8X 119.1 . . ? C8X C9X C2X 120.2(8) . . ? C8X C9X H9X 119.9 . . ? C2X C9X H9X 119.9 . . ? N2X C10X C11X 123.3(8) . . ? N2X C10X H10X 118.3 . . ? C11X C10X H10X 118.3 . . ? C12X C11X C10X 119.7(8) . . ? C12X C11X H11X 120.1 . . ? C10X C11X H11X 120.1 . . ? C11X C12X C7X 119.9(8) . . ? C11X C12X H12X 120.0 . . ? C7X C12X H12X 120.0 . . ? C5Q N1Q C1Q 122.6(15) . . ? C5Q N1Q H1Q 118.7 . . ? C1Q N1Q H1Q 118.7 . . ? C6Q N2Q C10Q 118.2(14) . . ? N1Q C1Q C2Q 119.2(13) . . ? N1Q C1Q C6Q 119.3(13) . . ? C2Q C1Q C6Q 121.3(13) . . ? C1Q C2Q C3Q 118.1(15) . . ? C1Q C2Q C9Q 118.9(15) . . ? C3Q C2Q C9Q 123.0(16) . . ? C4Q C3Q C2Q 120.3(17) . . ? C4Q C3Q H3Q 119.9 . . ? C2Q C3Q H3Q 119.9 . . ? C3Q C4Q C5Q 119.3(15) . . ? C3Q C4Q H4Q 120.3 . . ? C5Q C4Q H4Q 120.3 . . ? N1Q C5Q C4Q 120.4(16) . . ? N1Q C5Q H5Q 119.8 . . ? C4Q C5Q H5Q 119.8 . . ? N2Q C6Q C7Q 122.8(12) . . ? N2Q C6Q C1Q 118.5(12) . . ? C7Q C6Q C1Q 118.7(12) . . ? C12Q C7Q C8Q 124.3(15) . . ? C12Q C7Q C6Q 117.2(14) . . ? C8Q C7Q C6Q 118.3(14) . . ? C9Q C8Q C7Q 122.1(16) . . ? C9Q C8Q H8Q 118.9 . . ? C7Q C8Q H8Q 118.9 . . ? C8Q C9Q C2Q 120.5(15) . . ? C8Q C9Q H9Q 119.8 . . ? C2Q C9Q H9Q 119.8 . . ? N2Q C10Q C11Q 122.0(14) . . ? N2Q C10Q H10Q 119.0 . . ? C11Q C10Q H10Q 119.0 . . ? C12Q C11Q C10Q 120.6(15) . . ? C12Q C11Q H11Q 119.7 . . ? C10Q C11Q H11Q 119.7 . . ? C11Q C12Q C7Q 119.0(17) . . ? C11Q C12Q H12Q 120.5 . . ? C7Q C12Q H12Q 120.5 . . ? C5Q1 N1Q1 C1Q1 121.3(17) . . ? C5Q1 N1Q1 H1Q1 119.4 . . ? C1Q1 N1Q1 H1Q1 119.4 . . ? C6Q1 N2Q1 C101 116.4(17) . . ? N1Q1 C1Q1 C2Q1 120.7(15) . . ? N1Q1 C1Q1 C6Q1 118.8(15) . . ? C2Q1 C1Q1 C6Q1 120.5(15) . . ? C1Q1 C2Q1 C3Q1 117.2(16) . . ? C1Q1 C2Q1 C9Q1 119.8(17) . . ? C3Q1 C2Q1 C9Q1 122.7(16) . . ? C4Q1 C3Q1 C2Q1 120.1(17) . . ? C4Q1 C3Q1 H3Q1 120.0 . . ? C2Q1 C3Q1 H3Q1 120.0 . . ? C3Q1 C4Q1 C5Q1 120.2(18) . . ? C3Q1 C4Q1 H4Q1 119.9 . . ? C5Q1 C4Q1 H4Q1 119.9 . . ? N1Q1 C5Q1 C4Q1 120.3(19) . . ? N1Q1 C5Q1 H5Q1 119.9 . . ? C4Q1 C5Q1 H5Q1 119.9 . . ? N2Q1 C6Q1 C7Q1 123.4(16) . . ? N2Q1 C6Q1 C1Q1 117.7(16) . . ? C7Q1 C6Q1 C1Q1 118.8(14) . . ? C121 C7Q1 C8Q1 123.3(18) . . ? C121 C7Q1 C6Q1 117.4(16) . . ? C8Q1 C7Q1 C6Q1 118.7(16) . . ? C9Q1 C8Q1 C7Q1 121.6(18) . . ? C9Q1 C8Q1 H8Q1 119.2 . . ? C7Q1 C8Q1 H8Q1 119.2 . . ? C8Q1 C9Q1 C2Q1 120.6(19) . . ? C8Q1 C9Q1 H9Q1 119.7 . . ? C2Q1 C9Q1 H9Q1 119.7 . . ? N2Q1 C101 C111 123.3(18) . . ? N2Q1 C101 H101 118.4 . . ? C111 C101 H101 118.4 . . ? C121 C111 C101 120.5(18) . . ? C121 C111 H111 119.8 . . ? C101 C111 H111 119.8 . . ? C111 C121 C7Q1 118.5(17) . . ? C111 C121 H121 120.8 . . ? C7Q1 C121 H121 120.8 . . ? C5R N1R C1R 122.3(16) . . ? C5R N1R H1R 118.9 . . ? C1R N1R H1R 118.9 . . ? C6R N2R C10R 117.6(16) . . ? N1R C1R C2R 119.3(15) . . ? N1R C1R C6R 118.1(12) . . ? C2R C1R C6R 122.5(13) . . ? C1R C2R C9R 118.7(17) . . ? C1R C2R C3R 118.5(15) . . ? C9R C2R C3R 122.6(17) . . ? C4R C3R C2R 119.4(17) . . ? C4R C3R H3R 120.3 . . ? C2R C3R H3R 120.3 . . ? C3R C4R C5R 119.7(18) . . ? C3R C4R H4R 120.2 . . ? C5R C4R H4R 120.2 . . ? N1R C5R C4R 120.8(17) . . ? N1R C5R H5R 119.6 . . ? C4R C5R H5R 119.6 . . ? N2R C6R C7R 124.5(14) . . ? N2R C6R C1R 118.5(13) . . ? C7R C6R C1R 116.9(12) . . ? C12R C7R C8R 125.2(17) . . ? C12R C7R C6R 115.4(14) . . ? C8R C7R C6R 119.3(15) . . ? C9R C8R C7R 121.8(16) . . ? C9R C8R H8R 119.1 . . ? C7R C8R H8R 119.1 . . ? C8R C9R C2R 120.3(16) . . ? C8R C9R H9R 119.8 . . ? C2R C9R H9R 119.8 . . ? N2R C10R C11R 121.7(17) . . ? N2R C10R H10R 119.2 . . ? C11R C10R H10R 119.2 . . ? C12R C11R C10R 120.2(17) . . ? C12R C11R H11R 119.9 . . ? C10R C11R H11R 119.9 . . ? C11R C12R C7R 120.5(16) . . ? C11R C12R H12R 119.8 . . ? C7R C12R H12R 119.8 . . ? 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 O4B S1B C3B C2B -112.9(6) . . . . ? O3B S1B C3B C2B 125.9(6) . . . . ? O2B S1B C3B C2B 6.5(7) . . . . ? O4B S1B C3B C4B 65.3(7) . . . . ? O3B S1B C3B C4B -56.0(7) . . . . ? O2B S1B C3B C4B -175.4(6) . . . . ? C2D C1D C6D O1D -178.6(6) . . . . ? C7C C1D C6D O1D 2.4(10) . . . . ? C2D C1D C6D C5D -0.8(10) . . . . ? C7C C1D C6D C5D -179.8(6) . . . . ? C2B C1B C6B O1B -175.9(6) . . . . ? C7A C1B C6B O1B 6.6(10) . . . . ? C2B C1B C6B C5B 2.0(10) . . . . ? C7A C1B C6B C5B -175.5(6) . . . . ? C6D C1D C2D C3D 3.2(10) . . . . ? C7C C1D C2D C3D -177.8(6) . . . . ? C6D C1D C7C C5C 92.3(8) . . . . ? C2D C1D C7C C5C -86.7(8) . . . . ? C4C C5C C7C C1D 99.3(8) . . . . ? C6C C5C C7C C1D -78.3(8) . . . . ? C1D C2D C3D C4D -3.3(11) . . . . ? C1D C2D C3D S1D 172.5(5) . . . . ? O2D S1D C3D C2D -84.4(7) . . . . ? O4D S1D C3D C2D 157.9(6) . . . . ? O3D S1D C3D C2D 35.8(7) . . . . ? O2D S1D C3D C4D 91.4(7) . . . . ? O4D S1D C3D C4D -26.3(7) . . . . ? O3D S1D C3D C4D -148.4(6) . . . . ? C4C C5C C6C O1C 179.8(7) . . . . ? C7C C5C C6C O1C -2.7(10) . . . . ? C4C C5C C6C C1C 2.5(10) . . . . ? C7C C5C C6C C1C -179.9(7) . . . . ? O1A C6A C1A C2A -177.4(6) . . . . ? C5A C6A C1A C2A 1.9(11) . . . . ? O1A C6A C1A C7D 4.3(10) . . . . ? C5A C6A C1A C7D -176.5(6) . . . . ? C2D C3D C4D C5D 1.0(11) . . . . ? S1D C3D C4D C5D -174.8(6) . . . . ? C6A C1A C2A C3A -0.8(10) . . . . ? C7D C1A C2A C3A 177.6(7) . . . . ? C1C C2C C3C C4C 2.1(11) . . . . ? C1C C2C C3C S1C -172.7(6) . . . . ? O2C S1C C3C C4C 138.1(6) . . . . ? O4C S1C C3C C4C 17.2(7) . . . . ? O3C S1C C3C C4C -101.9(6) . . . . ? O2C S1C C3C C2C -47.0(7) . . . . ? O4C S1C C3C C2C -168.0(6) . . . . ? O3C S1C C3C C2C 73.0(7) . . . . ? C5Y N1Y C1Y C2Y 2.0(10) . . . . ? C5Y N1Y C1Y C6Y 179.2(6) . . . . ? C3C C2C C1C C6C -1.3(11) . . . . ? C3C C2C C1C C7B 177.6(7) . . . . ? O1C C6C C1C C2C -178.5(6) . . . . ? C5C C6C C1C C2C -1.1(10) . . . . ? O1C C6C C1C C7B 2.6(10) . . . . ? C5C C6C C1C C7B -180.0(6) . . . . ? C1Y N1Y C5Y C4Y 1.0(11) . . . . ? C2C C1C C7B C5B -102.4(8) . . . . ? C6C C1C C7B C5B 76.4(8) . . . . ? C1A C2A C3A C4A -0.8(11) . . . . ? C1A C2A C3A S1A -177.5(5) . . . . ? O3A S1A C3A C4A -75.4(7) . . . . ? O2A S1A C3A C4A 165.2(6) . . . . ? O4A S1A C3A C4A 45.4(7) . . . . ? O3A S1A C3A C2A 101.2(7) . . . . ? O2A S1A C3A C2A -18.2(7) . . . . ? O4A S1A C3A C2A -137.9(6) . . . . ? C2B C1B C7A C5A -73.3(8) . . . . ? C6B C1B C7A C5A 104.1(8) . . . . ? N1Y C1Y C2Y C3Y -3.3(11) . . . . ? C6Y C1Y C2Y C3Y 179.6(7) . . . . ? N1Y C1Y C2Y C9Y 177.9(7) . . . . ? C6Y C1Y C2Y C9Y 0.8(11) . . . . ? C2A C3A C4A C5A 1.5(11) . . . . ? S1A C3A C4A C5A 178.2(6) . . . . ? C2B C3B C4B C5B -0.3(11) . . . . ? S1B C3B C4B C5B -178.4(6) . . . . ? C10Y N2Y C6Y C7Y 0.5(11) . . . . ? C10Y N2Y C6Y C1Y 179.2(7) . . . . ? N1Y C1Y C6Y N2Y 1.4(10) . . . . ? C2Y C1Y C6Y N2Y 178.7(7) . . . . ? N1Y C1Y C6Y C7Y -179.9(7) . . . . ? C2Y C1Y C6Y C7Y -2.6(10) . . . . ? C2C C3C C4C C5C -0.6(11) . . . . ? S1C C3C C4C C5C 174.3(6) . . . . ? C6C C5C C4C C3C -1.7(11) . . . . ? C7C C5C C4C C3C -179.3(7) . . . . ? C4B C3B C2B C1B 0.5(11) . . . . ? S1B C3B C2B C1B 178.6(5) . . . . ? C6B C1B C2B C3B -1.4(10) . . . . ? C7A C1B C2B C3B 176.3(6) . . . . ? C3B C4B C5B C6B 0.9(10) . . . . ? C3B C4B C5B C7B -175.3(7) . . . . ? O1B C6B C5B C4B 176.0(6) . . . . ? C1B C6B C5B C4B -1.8(10) . . . . ? O1B C6B C5B C7B -8.1(11) . . . . ? C1B C6B C5B C7B 174.2(6) . . . . ? C1C C7B C5B C4B 72.8(8) . . . . ? C1C C7B C5B C6B -103.1(8) . . . . ? C3D C4D C5D C6D 1.3(11) . . . . ? C3D C4D C5D C7D 180.0(7) . . . . ? C1D C6D C5D C4D -1.3(10) . . . . ? O1D C6D C5D C4D 176.4(6) . . . . ? C1D C6D C5D C7D 180.0(6) . . . . ? O1D C6D C5D C7D -2.3(10) . . . . ? C4D C5D C7D C1A 89.3(9) . . . . ? C6D C5D C7D C1A -92.1(9) . . . . ? C2A C1A C7D C5D -97.4(8) . . . . ? C6A C1A C7D C5D 81.0(9) . . . . ? N2Y C6Y C7Y C12Y -0.3(11) . . . . ? C1Y C6Y C7Y C12Y -179.1(7) . . . . ? N2Y C6Y C7Y C8Y -179.0(7) . . . . ? C1Y C6Y C7Y C8Y 2.2(11) . . . . ? C11Y C12Y C7Y C6Y 0.3(12) . . . . ? C11Y C12Y C7Y C8Y 179.1(8) . . . . ? C1Y C2Y C3Y C4Y 1.6(12) . . . . ? C9Y C2Y C3Y C4Y -179.6(8) . . . . ? C7Y C12Y C11Y C10Y -0.5(14) . . . . ? C6Y N2Y C10Y C11Y -0.7(12) . . . . ? C12Y C11Y C10Y N2Y 0.7(14) . . . . ? C1Y C2Y C9Y C8Y 1.5(13) . . . . ? C3Y C2Y C9Y C8Y -177.3(9) . . . . ? C2Y C3Y C4Y C5Y 1.0(12) . . . . ? N1Y C5Y C4Y C3Y -2.5(12) . . . . ? C2Y C9Y C8Y C7Y -1.9(14) . . . . ? C6Y C7Y C8Y C9Y 0.0(12) . . . . ? C12Y C7Y C8Y C9Y -178.6(8) . . . . ? N2Z C6Z C1Z N1Z 3.3(11) . . . . ? C7Z C6Z C1Z N1Z -177.6(7) . . . . ? N2Z C6Z C1Z C2Z -177.4(7) . . . . ? C7Z C6Z C1Z C2Z 1.8(11) . . . . ? C1Z C6Z N2Z C10Z -177.8(8) . . . . ? C7Z C6Z N2Z C10Z 3.1(12) . . . . ? C2Z C1Z N1Z C5Z -1.6(12) . . . . ? C6Z C1Z N1Z C5Z 177.7(7) . . . . ? N1Z C1Z C2Z C3Z 1.2(13) . . . . ? C6Z C1Z C2Z C3Z -178.1(8) . . . . ? N1Z C1Z C2Z C9Z 178.8(8) . . . . ? C6Z C1Z C2Z C9Z -0.5(12) . . . . ? N2Z C6Z C7Z C8Z 176.9(8) . . . . ? C1Z C6Z C7Z C8Z -2.3(12) . . . . ? N2Z C6Z C7Z C12Z -1.6(12) . . . . ? C1Z C6Z C7Z C12Z 179.2(8) . . . . ? C1Z N1Z C5Z C4Z 1.3(13) . . . . ? C1Z C2Z C3Z C4Z -0.4(14) . . . . ? C9Z C2Z C3Z C4Z -177.9(9) . . . . ? C12Z C7Z C8Z C9Z 180.0(9) . . . . ? C6Z C7Z C8Z C9Z 1.6(14) . . . . ? C7Z C8Z C9Z C2Z -0.5(15) . . . . ? C3Z C2Z C9Z C8Z 177.3(10) . . . . ? C1Z C2Z C9Z C8Z -0.1(14) . . . . ? C10Z C11Z C12Z C7Z 0.3(15) . . . . ? C8Z C7Z C12Z C11Z -178.3(9) . . . . ? C6Z C7Z C12Z C11Z 0.1(14) . . . . ? C2Z C3Z C4Z C5Z 0.1(15) . . . . ? N1Z C5Z C4Z C3Z -0.6(14) . . . . ? C6Z N2Z C10Z C11Z -2.7(14) . . . . ? C12Z C11Z C10Z N2Z 1.0(14) . . . . ? C3A C4A C5A C6A -0.4(11) . . . . ? C3A C4A C5A C7A -177.0(7) . . . . ? O1A C6A C5A C4A 178.0(6) . . . . ? C1A C6A C5A C4A -1.3(10) . . . . ? O1A C6A C5A C7A -5.5(10) . . . . ? C1A C6A C5A C7A 175.2(6) . . . . ? C1B C7A C5A C4A 97.4(8) . . . . ? C1B C7A C5A C6A -79.0(8) . . . . ? C5X N1X C1X C2X -2.7(11) . . . . ? C5X N1X C1X C6X 178.6(7) . . . . ? N1X C1X C2X C9X 178.8(7) . . . . ? C6X C1X C2X C9X -2.6(12) . . . . ? N1X C1X C2X C3X 0.9(11) . . . . ? C6X C1X C2X C3X 179.5(7) . . . . ? C1X C2X C3X C4X -0.8(13) . . . . ? C9X C2X C3X C4X -178.6(8) . . . . ? C2X C3X C4X C5X 2.4(14) . . . . ? C1X N1X C5X C4X 4.4(13) . . . . ? C3X C4X C5X N1X -4.2(14) . . . . ? C10X N2X C6X C7X -3.2(11) . . . . ? C10X N2X C6X C1X 179.2(7) . . . . ? N1X C1X C6X N2X -1.9(10) . . . . ? C2X C1X C6X N2X 179.5(7) . . . . ? N1X C1X C6X C7X -179.6(7) . . . . ? C2X C1X C6X C7X 1.7(11) . . . . ? N2X C6X C7X C12X 2.5(11) . . . . ? C1X C6X C7X C12X -179.9(7) . . . . ? N2X C6X C7X C8X -178.3(8) . . . . ? C1X C6X C7X C8X -0.7(11) . . . . ? C12X C7X C8X C9X 179.7(9) . . . . ? C6X C7X C8X C9X 0.6(13) . . . . ? C7X C8X C9X C2X -1.5(14) . . . . ? C1X C2X C9X C8X 2.4(13) . . . . ? C3X C2X C9X C8X -179.7(9) . . . . ? C6X N2X C10X C11X 1.1(11) . . . . ? N2X C10X C11X C12X 1.5(13) . . . . ? C10X C11X C12X C7X -2.1(13) . . . . ? C6X C7X C12X C11X 0.2(12) . . . . ? C8X C7X C12X C11X -178.9(8) . . . . ? C5Q N1Q C1Q C2Q 4(5) . . . . ? C5Q N1Q C1Q C6Q -180(2) . . . . ? N1Q C1Q C2Q C3Q -3(5) . . . . ? C6Q C1Q C2Q C3Q -179(3) . . . . ? N1Q C1Q C2Q C9Q 175(3) . . . . ? C6Q C1Q C2Q C9Q -1(4) . . . . ? C1Q C2Q C3Q C4Q 0(7) . . . . ? C9Q C2Q C3Q C4Q -177(4) . . . . ? C2Q C3Q C4Q C5Q 1(7) . . . . ? C1Q N1Q C5Q C4Q -3(5) . . . . ? C3Q C4Q C5Q N1Q 0(5) . . . . ? C10Q N2Q C6Q C7Q 0(3) . . . . ? C10Q N2Q C6Q C1Q -180(2) . . . . ? N1Q C1Q C6Q N2Q 5(3) . . . . ? C2Q C1Q C6Q N2Q -179(3) . . . . ? N1Q C1Q C6Q C7Q -175(2) . . . . ? C2Q C1Q C6Q C7Q 1(3) . . . . ? N2Q C6Q C7Q C12Q -3(3) . . . . ? C1Q C6Q C7Q C12Q 177(2) . . . . ? N2Q C6Q C7Q C8Q -178(2) . . . . ? C1Q C6Q C7Q C8Q 2(2) . . . . ? C12Q C7Q C8Q C9Q -180(3) . . . . ? C6Q C7Q C8Q C9Q -5(3) . . . . ? C7Q C8Q C9Q C2Q 5(3) . . . . ? C1Q C2Q C9Q C8Q -2(4) . . . . ? C3Q C2Q C9Q C8Q 176(4) . . . . ? C6Q N2Q C10Q C11Q 3(3) . . . . ? N2Q C10Q C11Q C12Q -4(3) . . . . ? C10Q C11Q C12Q C7Q 2(4) . . . . ? C8Q C7Q C12Q C11Q 177(2) . . . . ? C6Q C7Q C12Q C11Q 2(4) . . . . ? C5Q1 N1Q1 C1Q1 C2Q1 6(4) . . . . ? C5Q1 N1Q1 C1Q1 C6Q1 -172(3) . . . . ? N1Q1 C1Q1 C2Q1 C3Q1 -4(5) . . . . ? C6Q1 C1Q1 C2Q1 C3Q1 174(3) . . . . ? N1Q1 C1Q1 C2Q1 C9Q1 -178(5) . . . . ? C6Q1 C1Q1 C2Q1 C9Q1 0(6) . . . . ? C1Q1 C2Q1 C3Q1 C4Q1 2(5) . . . . ? C9Q1 C2Q1 C3Q1 C4Q1 176(5) . . . . ? C2Q1 C3Q1 C4Q1 C5Q1 -2(4) . . . . ? C1Q1 N1Q1 C5Q1 C4Q1 -5(4) . . . . ? C3Q1 C4Q1 C5Q1 N1Q1 4(4) . . . . ? C101 N2Q1 C6Q1 C7Q1 -7(8) . . . . ? C101 N2Q1 C6Q1 C1Q1 178(3) . . . . ? N1Q1 C1Q1 C6Q1 N2Q1 -4(5) . . . . ? C2Q1 C1Q1 C6Q1 N2Q1 179(4) . . . . ? N1Q1 C1Q1 C6Q1 C7Q1 -180(5) . . . . ? C2Q1 C1Q1 C6Q1 C7Q1 3(6) . . . . ? N2Q1 C6Q1 C7Q1 C121 10(9) . . . . ? C1Q1 C6Q1 C7Q1 C121 -175(4) . . . . ? N2Q1 C6Q1 C7Q1 C8Q1 -179(5) . . . . ? C1Q1 C6Q1 C7Q1 C8Q1 -4(8) . . . . ? C121 C7Q1 C8Q1 C9Q1 173(6) . . . . ? C6Q1 C7Q1 C8Q1 C9Q1 2(9) . . . . ? C7Q1 C8Q1 C9Q1 C2Q1 0(10) . . . . ? C1Q1 C2Q1 C9Q1 C8Q1 -1(9) . . . . ? C3Q1 C2Q1 C9Q1 C8Q1 -175(5) . . . . ? C6Q1 N2Q1 C101 C111 0(6) . . . . ? N2Q1 C101 C111 C121 4(5) . . . . ? C101 C111 C121 C7Q1 -1(6) . . . . ? C8Q1 C7Q1 C121 C111 -176(5) . . . . ? C6Q1 C7Q1 C121 C111 -6(8) . . . . ? C5R N1R C1R C2R 1(5) . . . . ? C5R N1R C1R C6R 176(2) . . . . ? N1R C1R C2R C9R -178(3) . . . . ? C6R C1R C2R C9R 7(4) . . . . ? N1R C1R C2R C3R -4(5) . . . . ? C6R C1R C2R C3R -178(2) . . . . ? C1R C2R C3R C4R 4(4) . . . . ? C9R C2R C3R C4R 178(3) . . . . ? C2R C3R C4R C5R -1(4) . . . . ? C1R N1R C5R C4R 1(4) . . . . ? C3R C4R C5R N1R -1(4) . . . . ? C10R N2R C6R C7R -4(5) . . . . ? C10R N2R C6R C1R -179.7(17) . . . . ? N1R C1R C6R N2R -2(3) . . . . ? C2R C1R C6R N2R 173(5) . . . . ? N1R C1R C6R C7R -177(5) . . . . ? C2R C1R C6R C7R -3(3) . . . . ? N2R C6R C7R C12R 5(5) . . . . ? C1R C6R C7R C12R -179(2) . . . . ? N2R C6R C7R C8R -179(4) . . . . ? C1R C6R C7R C8R -3(4) . . . . ? C12R C7R C8R C9R -179(3) . . . . ? C6R C7R C8R C9R 6(4) . . . . ? C7R C8R C9R C2R -1(3) . . . . ? C1R C2R C9R C8R -5(4) . . . . ? C3R C2R C9R C8R -179(2) . . . . ? C6R N2R C10R C11R 0(4) . . . . ? N2R C10R C11R C12R 3(3) . . . . ? C10R C11R C12R C7R -2(3) . . . . ? C8R C7R C12R C11R -177(3) . . . . ? C6R C7R C12R C11R -2(4) . . . . ? 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 O1C H1C O1D 0.84 1.81 2.620(7) 160.2 . O1A H1A O1B 0.84 2.09 2.915(8) 168.2 . O1D H1D O1A 0.84 1.79 2.615(7) 167.7 . O1B H1B O1C 0.84 2.14 2.861(7) 144.5 . N2Y H2Y O5W 0.88 1.92 2.766(9) 160.0 2_666 N2Z H2Z O1W 0.88 1.82 2.678(10) 162.9 . O2W H2W1 O3C 0.83(2) 2.17(7) 2.889(9) 145(12) . O2W H2W2 O3W 0.83(2) 1.95(5) 2.737(10) 161(13) . N1X H1X O2W 0.88 1.99 2.805(10) 153.1 . N1Q H1Q O12W 0.88 1.91 2.74(2) 155.5 . N1Q1 H1Q1 O12B 0.88 1.81 2.64(3) 157.0 . N1R H1R O17W 0.88 1.87 2.73(3) 163.3 . _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 21.97 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 0.545 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.075 # Attachment '- complex_3.cif' data_phen_18 _database_code_depnum_ccdc_archive 'CCDC 787976' #TrackingRef '- complex_3.cif' # start Validation Reply Form _vrf_PLAT306_I ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W RESPONSE: It was not possible to locate hydrogen atoms of water molecule from a difference map ; _vrf_PLAT430_I ; PROBLEM: Short Inter D...A Contact O4W .. O5WA .. 2.08 Ang. RESPONSE: These water molecules with partial occupancies belong to different PART numbers ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C28 H18 O16 s4)6-, 6(C12 H9 N2)1+, 2(H2 O) 16O' _chemical_formula_sum 'C100 H76.54 N12 O34.01 S4' _chemical_formula_weight 2118.74 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' 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' N N 0.0061 0.0033 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.7679(4) _cell_length_b 19.3917(4) _cell_length_c 20.0469(7) _cell_angle_alpha 67.989(2) _cell_angle_beta 68.407(1) _cell_angle_gamma 73.523(1) _cell_volume 5208.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15631 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 24.71 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2193 _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9157 _exptl_absorpt_correction_T_max 0.9599 _exptl_absorpt_process_details 'DENZO and SCALEPACK (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaApexII _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17578 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0368 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 24.73 _reflns_number_total 17578 _reflns_number_gt 14533 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Five phenanthroline molecules were found to be disordered and were refined with a large number of 'soft'restraints using commands SAME, SIMU and DELU. Numerous water molecules are present in the structure, most of them were refined with partial occupancy. It was not possible to locate all hydrogen atoms of water molecules because of high degree of disorder. 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^ > 2\s(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^)+(0.1353P)^2^+11.8103P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17578 _refine_ls_number_parameters 2082 _refine_ls_number_restraints 3114 _refine_ls_R_factor_all 0.1193 _refine_ls_R_factor_gt 0.1015 _refine_ls_wR_factor_ref 0.2752 _refine_ls_wR_factor_gt 0.2637 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.019 _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 S1A S 0.44736(6) 0.11104(6) 0.08092(5) 0.0367(3) Uani 1 1 d . . . S1B S 0.14750(6) 0.15075(6) 0.41369(6) 0.0374(3) Uani 1 1 d . . . S1C S 0.37682(9) -0.27756(7) 0.62988(7) 0.0531(3) Uani 1 1 d . . . O3D O 0.6934(3) -0.4176(2) 0.2454(3) 0.0779(11) Uani 1 1 d . . . S1D S 0.6916(4) -0.3396(4) 0.2156(4) 0.0548(15) Uani 0.569(13) 1 d P A 1 O2D O 0.7256(10) -0.3170(9) 0.1355(7) 0.090(5) Uani 0.569(13) 1 d P A 1 O1D O 0.7297(7) -0.3069(7) 0.2509(7) 0.075(3) Uani 0.569(13) 1 d P A 1 S1D1 S 0.6794(7) -0.3358(5) 0.2342(8) 0.084(4) Uani 0.431(13) 1 d P A 2 O2D1 O 0.7292(11) -0.2964(11) 0.1569(14) 0.141(11) Uani 0.431(13) 1 d P A 2 O1D1 O 0.7117(13) -0.3352(12) 0.2929(16) 0.129(8) Uani 0.431(13) 1 d P A 2 O4B O 0.09202(19) -0.10711(16) 0.35558(16) 0.0408(6) Uani 1 1 d . . . H4B H 0.1213 -0.1489 0.3751 0.061 Uiso 1 1 calc R . . O4D O 0.2862(2) -0.23426(18) 0.28427(17) 0.0468(7) Uani 1 1 d . . . H4D H 0.2600 -0.2357 0.3295 0.070 Uiso 1 1 calc R . . O1A O 0.54093(18) 0.07705(17) 0.04895(16) 0.0440(7) Uani 1 1 d . . . O4A O 0.2051(2) -0.11781(19) 0.20204(17) 0.0481(7) Uani 1 1 d . . . H4A H 0.2234 -0.1580 0.2323 0.072 Uiso 1 1 calc R . . O4C O 0.18487(19) -0.23261(16) 0.41067(15) 0.0409(7) Uani 1 1 d . . . O2A O 0.4395(2) 0.13812(19) 0.14227(17) 0.0500(8) Uani 1 1 d . . . O3B O 0.0832(2) 0.21383(16) 0.38201(17) 0.0466(7) Uani 1 1 d . . . O3A O 0.4064(2) 0.16858(17) 0.02471(17) 0.0481(7) Uani 1 1 d . . . C4A C 0.2848(3) 0.0576(2) 0.1575(2) 0.0347(8) Uani 1 1 d . . . H4A1 H 0.2603 0.1072 0.1612 0.042 Uiso 1 1 calc R . . O2B O 0.1266(2) 0.13311(18) 0.49407(17) 0.0512(8) Uani 1 1 d . . . O1B O 0.2445(2) 0.16006(19) 0.37395(19) 0.0540(8) Uani 1 1 d . . . C1A C 0.3587(3) -0.0882(2) 0.1461(2) 0.0382(9) Uani 1 1 d . . . C2A C 0.4156(3) -0.0337(2) 0.1175(2) 0.0356(9) Uani 1 1 d . . . H2A H 0.4801 -0.0464 0.0949 0.043 Uiso 1 1 calc R . . C1C C 0.1972(3) -0.1925(2) 0.5052(2) 0.0358(9) Uani 1 1 d . A . C3A C 0.3783(3) 0.0389(2) 0.1219(2) 0.0336(8) Uani 1 1 d . . . C1B C 0.1220(2) 0.0173(2) 0.3120(2) 0.0337(8) Uani 1 1 d . . . C7A C 0.1264(3) 0.0240(3) 0.2327(2) 0.0380(9) Uani 1 1 d . . . H7A1 H 0.1004 0.0761 0.2075 0.046 Uiso 1 1 calc R . . H7A2 H 0.0890 -0.0107 0.2351 0.046 Uiso 1 1 calc R . . C6A C 0.2637(3) -0.0678(2) 0.1790(2) 0.0378(9) Uani 1 1 d . . . C2B C 0.1330(2) 0.0778(2) 0.3269(2) 0.0342(8) Uani 1 1 d . . . H2B H 0.1393 0.1247 0.2883 0.041 Uiso 1 1 calc R . . C5A C 0.2266(3) 0.0041(2) 0.1877(2) 0.0348(9) Uani 1 1 d . . . C5B C 0.1183(2) -0.0607(2) 0.4415(2) 0.0332(8) Uani 1 1 d . . . C4B C 0.1290(2) 0.0014(2) 0.4544(2) 0.0332(8) Uani 1 1 d . . . H4B1 H 0.1324 -0.0034 0.5023 0.040 Uiso 1 1 calc R . . C6C C 0.2316(3) -0.2385(2) 0.4576(2) 0.0382(9) Uani 1 1 d . . . C7B C 0.1092(3) -0.1351(2) 0.5038(2) 0.0385(9) Uani 1 1 d . . . H7B1 H 0.0835 -0.1243 0.5527 0.046 Uiso 1 1 calc R . . H7B2 H 0.0637 -0.1583 0.4997 0.046 Uiso 1 1 calc R . . C2C C 0.2442(3) -0.2034(2) 0.5564(2) 0.0402(9) Uani 1 1 d . . . H2C H 0.2218 -0.1734 0.5894 0.048 Uiso 1 1 calc R A . C3B C 0.1349(2) 0.0704(2) 0.3982(2) 0.0336(8) Uani 1 1 d . . . C4C C 0.3575(3) -0.3014(2) 0.5110(2) 0.0423(10) Uani 1 1 d . . . H4C H 0.4120 -0.3379 0.5131 0.051 Uiso 1 1 calc R A . C6B C 0.1120(2) -0.0516(2) 0.3701(2) 0.0353(9) Uani 1 1 d . . . C6D C 0.3775(3) -0.2533(2) 0.2725(3) 0.0452(10) Uani 1 1 d . . . C5C C 0.3132(3) -0.2925(2) 0.4593(2) 0.0431(10) Uani 1 1 d . A . C3C C 0.3237(3) -0.2579(2) 0.5595(2) 0.0420(10) Uani 1 1 d . A . C1D C 0.4148(3) -0.3066(2) 0.3302(3) 0.0473(10) Uani 1 1 d . A . C7D C 0.3995(3) -0.1661(2) 0.1372(2) 0.0433(10) Uani 1 1 d . . . H7D1 H 0.4504 -0.1613 0.0893 0.052 Uiso 1 1 calc R . . H7D2 H 0.3513 -0.1864 0.1331 0.052 Uiso 1 1 calc R . . C5D C 0.4368(3) -0.2225(2) 0.2005(3) 0.0454(10) Uani 1 1 d . A . C7C C 0.3506(3) -0.3418(2) 0.4074(3) 0.0503(11) Uani 1 1 d . . . H7C1 H 0.2977 -0.3531 0.4002 0.060 Uiso 1 1 calc R A . H7C2 H 0.3845 -0.3903 0.4323 0.060 Uiso 1 1 calc R . . C2D C 0.5090(3) -0.3293(3) 0.3141(3) 0.0519(11) Uani 1 1 d . . . H2D H 0.5346 -0.3645 0.3526 0.062 Uiso 1 1 calc R A . C4D C 0.5318(3) -0.2481(3) 0.1864(3) 0.0520(11) Uani 1 1 d . . . H4D1 H 0.5725 -0.2286 0.1378 0.062 Uiso 1 1 calc R A . C3D C 0.5674(3) -0.3013(3) 0.2422(3) 0.0547(12) Uani 1 1 d . A . O1C O 0.3426(10) -0.2176(6) 0.6620(8) 0.079(4) Uani 0.569(13) 1 d P A 1 O2C O 0.4712(5) -0.2937(7) 0.5993(5) 0.087(4) Uani 0.569(13) 1 d P A 1 O3C O 0.3418(6) -0.3478(4) 0.6872(4) 0.065(2) Uani 0.569(13) 1 d P A 1 O2CA O 0.4183(10) -0.3555(5) 0.6477(7) 0.079(5) Uani 0.431(13) 1 d P A 2 O1CA O 0.3139(9) -0.2500(11) 0.6879(8) 0.079(5) Uani 0.431(13) 1 d P A 2 O3CA O 0.4559(7) -0.2314(8) 0.5902(6) 0.074(4) Uani 0.431(13) 1 d P A 2 N1X N 0.6058(2) 0.9041(2) 0.44952(19) 0.0458(9) Uani 1 1 d D . . N2X N 0.4848(3) 0.8837(2) 0.3920(2) 0.0486(9) Uani 1 1 d D . . H2X H 0.5176 0.8452 0.4174 0.058 Uiso 1 1 calc R . . C1X C 0.5572(2) 0.9658(2) 0.4106(2) 0.0382(9) Uani 1 1 d D . . C2X C 0.5663(3) 1.0395(2) 0.3997(2) 0.0373(9) Uani 1 1 d D . . C3X C 0.6273(3) 1.0477(3) 0.4320(2) 0.0444(10) Uani 1 1 d D . . H3X H 0.6352 1.0966 0.4264 0.053 Uiso 1 1 calc R . . C4X C 0.6753(3) 0.9847(3) 0.4715(2) 0.0461(11) Uani 1 1 d D . . H4X H 0.7163 0.9896 0.4938 0.055 Uiso 1 1 calc R . . C5X C 0.6634(3) 0.9134(3) 0.4787(2) 0.0478(11) Uani 1 1 d D . . H5X H 0.6976 0.8700 0.5054 0.057 Uiso 1 1 calc R . . C6X C 0.4942(2) 0.9547(2) 0.3804(2) 0.0368(9) Uani 1 1 d D . . C7X C 0.4425(3) 1.0178(3) 0.3402(2) 0.0407(10) Uani 1 1 d D . . C8X C 0.4549(3) 1.0912(3) 0.3290(2) 0.0453(10) Uani 1 1 d D . . H8X H 0.4210 1.1336 0.3009 0.054 Uiso 1 1 calc R . . C9X C 0.5141(3) 1.1024(3) 0.3574(2) 0.0447(10) Uani 1 1 d D . . H9X H 0.5209 1.1523 0.3493 0.054 Uiso 1 1 calc R . . C10X C 0.4266(3) 0.8718(3) 0.3653(3) 0.0569(13) Uani 1 1 d D . . H10X H 0.4216 0.8213 0.3735 0.068 Uiso 1 1 calc R . . C11X C 0.3726(3) 0.9308(3) 0.3257(3) 0.0546(13) Uani 1 1 d D . . H11X H 0.3308 0.9207 0.3077 0.066 Uiso 1 1 calc R . . C12X C 0.3801(3) 1.0040(3) 0.3128(2) 0.0468(11) Uani 1 1 d D . . H12X H 0.3436 1.0449 0.2858 0.056 Uiso 1 1 calc R . . O1W O 0.7095(5) 0.7732(3) 0.7885(3) 0.1063(17) Uani 1 1 d D . . H1W1 H 0.657(4) 0.788(6) 0.816(5) 0.159 Uiso 1 1 d D . . H1W2 H 0.719(8) 0.800(5) 0.743(2) 0.159 Uiso 1 1 d D . . O2W O 0.1601(4) 0.6613(3) 0.7683(3) 0.0993(15) Uani 1 1 d D . . H2W1 H 0.208(4) 0.660(6) 0.732(4) 0.149 Uiso 1 1 d D . . H2W2 H 0.150(8) 0.618(2) 0.784(6) 0.149 Uiso 1 1 d D . . O3W O -0.1648(4) 0.4898(4) 0.1710(4) 0.133(2) Uani 1 1 d . . . O9W O 0.3758(6) 0.2429(5) 0.5037(5) 0.082(3) Uiso 0.507(10) 1 d P B 1 O10A O 0.2405(5) 0.2601(4) 0.5608(4) 0.070(3) Uiso 0.493(10) 1 d P B 2 O18W O 0.0251(4) 1.2040(3) -0.1584(3) 0.0748(15) Uiso 0.815(7) 1 d P C 1 N1Z N 0.0408(4) 1.0316(3) -0.1081(4) 0.0424(13) Uani 0.815(7) 1 d PU C 1 N2Z N 0.1443(4) 1.1086(3) -0.0855(3) 0.0437(13) Uani 0.815(7) 1 d PU C 1 H2Z H 0.1032 1.1319 -0.1103 0.052 Uiso 0.815(7) 1 calc PR C 1 C1Z C 0.1037(5) 0.9914(4) -0.0693(4) 0.0400(14) Uani 0.815(7) 1 d PU C 1 C2Z C 0.1174(4) 0.9137(4) -0.0397(4) 0.0482(16) Uani 0.815(7) 1 d PU C 1 C3Z C 0.0635(5) 0.8735(4) -0.0513(4) 0.0564(17) Uani 0.815(7) 1 d PU C 1 H3Z H 0.0713 0.8200 -0.0329 0.068 Uiso 0.815(7) 1 calc PR C 1 C4Z C 0.0006(5) 0.9145(5) -0.0895(4) 0.0523(17) Uani 0.815(7) 1 d PU C 1 H4Z H -0.0365 0.8895 -0.0979 0.063 Uiso 0.815(7) 1 calc PR C 1 C5Z C -0.0096(6) 0.9935(5) -0.1164(5) 0.0474(16) Uani 0.815(7) 1 d PU C 1 H5Z H -0.0550 1.0207 -0.1418 0.057 Uiso 0.815(7) 1 calc PR C 1 C6Z C 0.1572(5) 1.0323(4) -0.0583(5) 0.0401(13) Uani 0.815(7) 1 d PU C 1 C7Z C 0.2239(6) 0.9945(4) -0.0194(6) 0.0422(15) Uani 0.815(7) 1 d PU C 1 C8Z C 0.2375(4) 0.9160(4) 0.0084(3) 0.0531(15) Uani 0.815(7) 1 d PU C 1 H8Z H 0.2834 0.8901 0.0336 0.064 Uiso 0.815(7) 1 calc PR C 1 C9Z C 0.1852(4) 0.8755(4) -0.0003(4) 0.0635(17) Uani 0.815(7) 1 d PU C 1 H9Z H 0.1941 0.8220 0.0200 0.076 Uiso 0.815(7) 1 calc PR C 1 C10Z C 0.1911(5) 1.1493(4) -0.0761(4) 0.0523(16) Uani 0.815(7) 1 d PU C 1 H10Z H 0.1799 1.2027 -0.0965 0.063 Uiso 0.815(7) 1 calc PR C 1 C11Z C 0.2570(6) 1.1150(5) -0.0366(6) 0.0476(17) Uani 0.815(7) 1 d PU C 1 H11Z H 0.2902 1.1446 -0.0299 0.057 Uiso 0.815(7) 1 calc PR C 1 C12Z C 0.2723(5) 1.0389(5) -0.0083(4) 0.0464(17) Uani 0.815(7) 1 d PU C 1 H12Z H 0.3160 1.0148 0.0192 0.056 Uiso 0.815(7) 1 calc PR C 1 N1ZA N 0.1258(17) 0.9497(13) -0.0635(16) 0.049(5) Uani 0.185(7) 1 d PDU C 2 N2ZA N 0.221(2) 1.0241(13) -0.029(2) 0.048(6) Uani 0.185(7) 1 d PDU C 2 H2ZA H 0.2269 0.9747 -0.0093 0.058 Uiso 0.185(7) 1 calc PR C 2 C1ZA C 0.103(2) 1.0243(12) -0.078(2) 0.047(5) Uani 0.185(7) 1 d PDU C 2 C2ZA C 0.035(2) 1.0658(13) -0.114(2) 0.057(6) Uani 0.185(7) 1 d PDU C 2 C3ZA C -0.012(3) 1.0251(15) -0.129(3) 0.058(6) Uani 0.185(7) 1 d PDU C 2 H3ZA H -0.0581 1.0514 -0.1538 0.070 Uiso 0.185(7) 1 calc PR C 2 C4ZA C 0.007(3) 0.9483(16) -0.109(2) 0.059(6) Uani 0.185(7) 1 d PDU C 2 H4ZA H -0.0270 0.9209 -0.1174 0.071 Uiso 0.185(7) 1 calc PR C 2 C5ZA C 0.0785(19) 0.9098(14) -0.0744(17) 0.055(5) Uani 0.185(7) 1 d PDU C 2 H5ZA H 0.0925 0.8562 -0.0593 0.066 Uiso 0.185(7) 1 calc PR C 2 C6ZA C 0.155(2) 1.0642(12) -0.063(2) 0.042(5) Uani 0.185(7) 1 d PDU C 2 C7ZA C 0.137(2) 1.1437(13) -0.086(2) 0.059(6) Uani 0.185(7) 1 d PDU C 2 C8ZA C 0.070(2) 1.1838(13) -0.1235(18) 0.075(7) Uani 0.185(7) 1 d PDU C 2 H8ZA H 0.0574 1.2374 -0.1379 0.090 Uiso 0.185(7) 1 calc PR C 2 C9ZA C 0.0221(19) 1.1453(12) -0.1392(17) 0.077(6) Uani 0.185(7) 1 d PDU C 2 H9ZA H -0.0203 1.1726 -0.1675 0.092 Uiso 0.185(7) 1 calc PR C 2 C101 C 0.276(2) 1.0633(18) -0.026(2) 0.051(6) Uani 0.185(7) 1 d PDU C 2 H101 H 0.3351 1.0377 -0.0195 0.061 Uiso 0.185(7) 1 calc PR C 2 C111 C 0.252(3) 1.1397(18) -0.032(3) 0.056(7) Uani 0.185(7) 1 d PDU C 2 H111 H 0.2800 1.1626 -0.0133 0.068 Uiso 0.185(7) 1 calc PR C 2 C121 C 0.186(2) 1.1803(15) -0.067(2) 0.061(6) Uani 0.185(7) 1 d PDU C 2 H121 H 0.1732 1.2337 -0.0794 0.073 Uiso 0.185(7) 1 calc PR C 2 O18A O 0.293(2) 0.8684(19) -0.0101(18) 0.114(10) Uiso 0.185(7) 1 d P C 2 O19W O 0.0343(3) 0.8354(3) 0.2505(3) 0.0544(14) Uiso 0.663(5) 1 d P D 1 O20W O -0.0869(5) 0.6626(4) 0.2315(4) 0.0494(18) Uiso 0.40 1 d P E 1 O20X O -0.1293(13) 0.6917(10) 0.2911(10) 0.086(5) Uiso 0.25 1 d P E 1 O10B O 0.2488(14) 0.3727(11) 0.6102(11) 0.088(5) Uiso 0.25 1 d P F 1 O10C O 0.2534(16) 0.4055(13) 0.5442(14) 0.113(7) Uiso 0.25 1 d P F 1 N1Q N -0.1100(6) 0.5093(4) 0.3590(5) 0.0499(18) Uani 0.663(5) 1 d PDU D 1 N2Q N -0.0032(10) 0.5999(5) 0.3535(10) 0.062(3) Uani 0.663(5) 1 d PDU D 1 H2Q H -0.0472 0.6173 0.3313 0.074 Uiso 0.663(5) 1 calc PR D 1 C1Q C -0.0376(6) 0.4775(4) 0.3872(6) 0.0370(18) Uani 0.663(5) 1 d PDU D 1 C2Q C -0.0139(11) 0.3990(6) 0.4188(11) 0.046(2) Uani 0.663(5) 1 d PDU D 1 C3Q C -0.0684(15) 0.3529(7) 0.4189(18) 0.062(3) Uani 0.663(5) 1 d PDU D 1 H3Q H -0.0544 0.2996 0.4386 0.074 Uiso 0.663(5) 1 calc PR D 1 C4Q C -0.1412(10) 0.3852(6) 0.3906(8) 0.061(3) Uani 0.663(5) 1 d PDU D 1 H4Q H -0.1794 0.3544 0.3917 0.073 Uiso 0.663(5) 1 calc PR D 1 C5Q C -0.1605(8) 0.4637(7) 0.3596(7) 0.058(2) Uani 0.663(5) 1 d PDU D 1 H5Q H -0.2105 0.4852 0.3385 0.070 Uiso 0.663(5) 1 calc PR D 1 C6Q C 0.0168(4) 0.5264(3) 0.3866(3) 0.0406(14) Uani 0.663(5) 1 d PDU D 1 C7Q C 0.0897(5) 0.4945(4) 0.4195(5) 0.0453(17) Uani 0.663(5) 1 d PDU D 1 C8Q C 0.111(2) 0.4153(6) 0.451(2) 0.059(4) Uani 0.663(5) 1 d PDU D 1 H8Q H 0.1608 0.3945 0.4728 0.071 Uiso 0.663(5) 1 calc PR D 1 C9Q C 0.0605(5) 0.3690(4) 0.4513(5) 0.062(2) Uani 0.663(5) 1 d PDU D 1 H9Q H 0.0749 0.3160 0.4733 0.074 Uiso 0.663(5) 1 calc PR D 1 C10Q C 0.0429(6) 0.6474(4) 0.3537(5) 0.067(2) Uani 0.663(5) 1 d PDU D 1 H10Q H 0.0265 0.7001 0.3315 0.081 Uiso 0.663(5) 1 calc PR D 1 C11Q C 0.1150(7) 0.6211(5) 0.3862(6) 0.066(2) Uani 0.663(5) 1 d PDU D 1 H11Q H 0.1479 0.6558 0.3852 0.079 Uiso 0.663(5) 1 calc PR D 1 C12Q C 0.1385(8) 0.5461(5) 0.4191(7) 0.055(2) Uani 0.663(5) 1 d PDU D 1 H12Q H 0.1872 0.5282 0.4418 0.066 Uiso 0.663(5) 1 calc PR D 1 N1QA N -0.024(2) 0.3849(9) 0.429(2) 0.051(5) Uani 0.337(5) 1 d PDU D 2 H1QA H 0.0132 0.3521 0.4546 0.061 Uiso 0.337(5) 1 calc PR D 2 N2QA N 0.110(3) 0.4271(10) 0.454(3) 0.048(4) Uani 0.337(5) 1 d PDU D 2 C1QA C -0.0145(14) 0.4582(8) 0.4023(14) 0.043(3) Uani 0.337(5) 1 d PDU D 2 C2QA C -0.0718(13) 0.5119(8) 0.3616(13) 0.051(4) Uani 0.337(5) 1 d PDU D 2 C3QA C -0.1388(16) 0.4864(12) 0.3505(16) 0.065(5) Uani 0.337(5) 1 d PDU D 2 H3QA H -0.1807 0.5220 0.3249 0.078 Uiso 0.337(5) 1 calc PR D 2 C4QA C -0.145(2) 0.4119(13) 0.3753(18) 0.065(5) Uani 0.337(5) 1 d PDU D 2 H4QA H -0.1885 0.3952 0.3646 0.078 Uiso 0.337(5) 1 calc PR D 2 C5QA C -0.087(3) 0.3601(13) 0.417(3) 0.056(6) Uani 0.337(5) 1 d PDU D 2 H5QA H -0.0916 0.3081 0.4372 0.068 Uiso 0.337(5) 1 calc PR D 2 C6QA C 0.0564(9) 0.4820(6) 0.4145(8) 0.042(3) Uani 0.337(5) 1 d PDU D 2 C7QA C 0.0631(8) 0.5591(6) 0.3868(7) 0.048(3) Uani 0.337(5) 1 d PDU D 2 C8QA C 0.0015(19) 0.6112(10) 0.3485(19) 0.052(4) Uani 0.337(5) 1 d PDU D 2 H8QA H 0.0027 0.6635 0.3340 0.063 Uiso 0.337(5) 1 calc PR D 2 C9QA C -0.0607(11) 0.5881(7) 0.3316(10) 0.070(4) Uani 0.337(5) 1 d PDU D 2 H9QA H -0.0959 0.6233 0.2997 0.084 Uiso 0.337(5) 1 calc PR D 2 C100 C 0.1737(9) 0.4485(7) 0.4676(7) 0.050(3) Uani 0.337(5) 1 d PDU D 2 H100 H 0.2127 0.4110 0.4949 0.060 Uiso 0.337(5) 1 calc PR D 2 C110 C 0.1860(10) 0.5229(7) 0.4433(8) 0.055(3) Uani 0.337(5) 1 d PDU D 2 H110 H 0.2319 0.5354 0.4548 0.066 Uiso 0.337(5) 1 calc PR D 2 C120 C 0.1320(15) 0.5784(10) 0.4028(14) 0.057(4) Uani 0.337(5) 1 d PDU D 2 H120 H 0.1409 0.6294 0.3855 0.068 Uiso 0.337(5) 1 calc PR D 2 O19A O 0.0240(13) 0.2642(11) 0.5420(11) 0.127(6) Uiso 0.337(5) 1 d P D 2 O20A O 0.0539(16) 0.7896(13) 0.2971(13) 0.149(7) Uiso 0.337(5) 1 d P D 2 O20B O 0.3180(10) 0.3484(8) 0.5849(8) 0.087(4) Uiso 0.337(5) 1 d P D 2 O16W O 0.0909(6) 0.4147(6) 0.2117(6) 0.063(3) Uiso 0.535(5) 1 d P G 1 O17W O -0.0225(6) 0.5470(5) 0.1617(5) 0.088(3) Uiso 0.535(5) 1 d P G 1 N1T N 0.1712(6) 0.5571(5) 0.1981(5) 0.059(2) Uani 0.535(5) 1 d PU G 1 H1T H 0.1430 0.5231 0.1995 0.070 Uiso 0.535(5) 1 calc PR G 1 N2T N 0.2186(6) 0.4093(4) 0.2764(5) 0.0397(16) Uani 0.535(5) 1 d PU G 1 C1T C 0.2407(8) 0.5391(6) 0.2296(8) 0.048(2) Uani 0.535(5) 1 d PU G 1 C2T C 0.2877(9) 0.5902(8) 0.2290(8) 0.058(3) Uani 0.535(5) 1 d PU G 1 C3T C 0.2622(8) 0.6663(6) 0.1923(7) 0.074(3) Uani 0.535(5) 1 d PU G 1 H3T H 0.2924 0.7035 0.1900 0.089 Uiso 0.535(5) 1 calc PR G 1 C4T C 0.1931(9) 0.6862(6) 0.1600(7) 0.079(3) Uani 0.535(5) 1 d PU G 1 H4T H 0.1747 0.7375 0.1343 0.095 Uiso 0.535(5) 1 calc PR G 1 C5T C 0.1496(9) 0.6304(8) 0.1651(10) 0.074(3) Uani 0.535(5) 1 d PU G 1 H5T H 0.1005 0.6461 0.1432 0.088 Uiso 0.535(5) 1 calc PR G 1 C6T C 0.2661(7) 0.4654(6) 0.2694(6) 0.0391(18) Uani 0.535(5) 1 d PU G 1 C7T C 0.3358(8) 0.4364(7) 0.3056(7) 0.044(2) Uani 0.535(5) 1 d PU G 1 C8T C 0.3870(11) 0.4948(9) 0.3007(10) 0.061(3) Uani 0.535(5) 1 d PU G 1 H8T H 0.4357 0.4816 0.3227 0.073 Uiso 0.535(5) 1 calc PR G 1 C9T C 0.3572(10) 0.5700(8) 0.2612(11) 0.055(3) Uani 0.535(5) 1 d PU G 1 H9T H 0.3871 0.6084 0.2568 0.066 Uiso 0.535(5) 1 calc PR G 1 C10T C 0.2372(6) 0.3392(4) 0.3154(4) 0.0432(18) Uani 0.535(5) 1 d PU G 1 H10T H 0.2000 0.3058 0.3199 0.052 Uiso 0.535(5) 1 calc PR G 1 C11T C 0.3073(6) 0.3076(6) 0.3518(5) 0.053(2) Uani 0.535(5) 1 d PU G 1 H11T H 0.3204 0.2557 0.3785 0.064 Uiso 0.535(5) 1 calc PR G 1 C12T C 0.3540(6) 0.3615(5) 0.3437(5) 0.054(2) Uani 0.535(5) 1 d PU G 1 H12T H 0.4027 0.3455 0.3661 0.064 Uiso 0.535(5) 1 calc PR G 1 N1TA N 0.1864(8) 0.4038(6) 0.2588(8) 0.078(3) Uani 0.465(5) 1 d PDU G 2 N2TA N 0.3126(13) 0.4539(9) 0.2828(11) 0.105(5) Uani 0.465(5) 1 d PDU G 2 C1TA C 0.1872(8) 0.4779(6) 0.2357(6) 0.082(3) Uani 0.465(5) 1 d PDU G 2 C2TA C 0.1239(10) 0.5301(7) 0.2002(7) 0.093(3) Uani 0.465(5) 1 d PDU G 2 C3TA C 0.0608(10) 0.5004(7) 0.1905(7) 0.091(3) Uani 0.465(5) 1 d PDU G 2 H3TA H 0.0178 0.5337 0.1648 0.109 Uiso 0.465(5) 1 calc PR G 2 C4TA C 0.0580(11) 0.4257(8) 0.2162(10) 0.092(5) Uani 0.465(5) 1 d PDU G 2 H4TA H 0.0124 0.4073 0.2100 0.110 Uiso 0.465(5) 1 calc PR G 2 C5TA C 0.1237(8) 0.3753(6) 0.2523(7) 0.074(3) Uani 0.465(5) 1 d PDU G 2 H5TA H 0.1229 0.3226 0.2715 0.088 Uiso 0.465(5) 1 calc PR G 2 C6TA C 0.2558(12) 0.5061(9) 0.2450(11) 0.092(4) Uani 0.465(5) 1 d PDU G 2 C7TA C 0.2542(13) 0.5856(9) 0.2188(11) 0.099(4) Uani 0.465(5) 1 d PDU G 2 C8TA C 0.1848(15) 0.6352(10) 0.1893(13) 0.134(5) Uani 0.465(5) 1 d PDU G 2 H8TA H 0.1802 0.6879 0.1791 0.161 Uiso 0.465(5) 1 calc PR G 2 C9TA C 0.1226(16) 0.6098(8) 0.1745(15) 0.123(5) Uani 0.465(5) 1 d PDU G 2 H9TA H 0.0805 0.6439 0.1482 0.148 Uiso 0.465(5) 1 calc PR G 2 C102 C 0.3771(16) 0.4784(11) 0.2915(14) 0.108(5) Uani 0.465(5) 1 d PDU G 2 H102 H 0.4206 0.4429 0.3155 0.130 Uiso 0.465(5) 1 calc PR G 2 C112 C 0.3828(17) 0.5548(12) 0.2664(18) 0.110(6) Uani 0.465(5) 1 d PDU G 2 H112 H 0.4313 0.5702 0.2719 0.133 Uiso 0.465(5) 1 calc PR G 2 C122 C 0.3201(15) 0.6076(10) 0.2342(14) 0.115(5) Uani 0.465(5) 1 d PDU G 2 H122 H 0.3211 0.6597 0.2221 0.138 Uiso 0.465(5) 1 calc PR G 2 O16A O 0.3012(14) 0.2937(12) 0.3080(12) 0.093(5) Uiso 0.25 1 d P H 2 O17A O 0.3559(18) 0.3126(15) 0.4103(15) 0.130(8) Uiso 0.25 1 d P I 2 O9WA O 0.4292(9) 0.2531(7) 0.5559(7) 0.126(4) Uiso 0.50 1 d P J 2 O12W O 0.2896(9) 0.5066(8) 0.0365(7) 0.066(3) Uiso 0.30 1 d P K 1 O13W O 0.2420(13) 0.3624(11) 0.1145(11) 0.089(5) Uiso 0.25 1 d P L 1 O14W O 0.194(2) 0.6787(17) -0.1053(17) 0.147(9) Uiso 0.25 1 d P M 1 O14A O 0.2233(18) 0.7019(15) -0.0556(14) 0.122(7) Uiso 0.25 1 d P M 1 O15W O -0.1144(13) 0.5253(10) 0.0168(10) 0.087(5) Uiso 0.25 1 d P N 1 O21A O 0.1190(17) 0.5698(14) 0.0186(14) 0.122(7) Uiso 0.25 1 d P O 1 N1R N 0.4091(12) 0.5815(7) 0.0458(12) 0.074(3) Uani 0.633(5) 1 d PU P 1 N2R N 0.4264(5) 0.4313(4) 0.1091(4) 0.0577(17) Uani 0.633(5) 1 d PU P 1 H2R H 0.3859 0.4561 0.0839 0.069 Uiso 0.633(5) 1 calc PR P 1 C1R C 0.478(2) 0.5445(8) 0.082(2) 0.052(3) Uani 0.633(5) 1 d PU P 1 C2R C 0.5350(18) 0.5810(9) 0.0860(18) 0.068(4) Uani 0.633(5) 1 d PU P 1 C3R C 0.5286(14) 0.6587(8) 0.0548(14) 0.083(4) Uani 0.633(5) 1 d PU P 1 H3R H 0.5674 0.6856 0.0589 0.100 Uiso 0.633(5) 1 calc PR P 1 C4R C 0.4600(16) 0.6957(8) 0.0160(16) 0.090(4) Uani 0.633(5) 1 d PU P 1 H4R H 0.4583 0.7477 -0.0116 0.108 Uiso 0.633(5) 1 calc PR P 1 C5R C 0.3949(18) 0.6580(9) 0.0172(16) 0.089(5) Uani 0.633(5) 1 d PU P 1 H5R H 0.3434 0.6848 -0.0011 0.107 Uiso 0.633(5) 1 calc PR P 1 C6R C 0.480(2) 0.4611(9) 0.1184(17) 0.062(3) Uani 0.633(5) 1 d PU P 1 C7R C 0.5470(12) 0.4248(7) 0.1562(9) 0.067(3) Uani 0.633(5) 1 d PU P 1 C8R C 0.6040(13) 0.4666(10) 0.1616(10) 0.081(3) Uani 0.633(5) 1 d PU P 1 H8R H 0.6446 0.4411 0.1918 0.097 Uiso 0.633(5) 1 calc PR P 1 C9R C 0.6028(14) 0.5402(9) 0.1258(14) 0.073(3) Uani 0.633(5) 1 d PU P 1 H9R H 0.6459 0.5654 0.1266 0.087 Uiso 0.633(5) 1 calc PR P 1 C10R C 0.4398(13) 0.3511(7) 0.1451(7) 0.096(3) Uani 0.633(5) 1 d PU P 1 H10R H 0.4000 0.3240 0.1426 0.115 Uiso 0.633(5) 1 calc PR P 1 C11R C 0.4991(13) 0.3127(7) 0.1800(6) 0.115(4) Uani 0.633(5) 1 d PU P 1 H11R H 0.5012 0.2598 0.2029 0.138 Uiso 0.633(5) 1 calc PR P 1 C12R C 0.5592(10) 0.3473(6) 0.1844(5) 0.098(3) Uani 0.633(5) 1 d PU P 1 H12R H 0.6079 0.3193 0.2059 0.118 Uiso 0.633(5) 1 calc PR P 1 N1RA N 0.3462(9) 0.5382(9) 0.0477(7) 0.088(4) Uani 0.367(5) 1 d PDU P 2 H1RA H 0.3510 0.4911 0.0769 0.106 Uiso 0.367(5) 1 calc PR P 2 N2RA N 0.486(3) 0.4747(13) 0.115(2) 0.078(6) Uani 0.367(5) 1 d PDU P 2 C1RA C 0.401(2) 0.5805(12) 0.045(2) 0.073(5) Uani 0.367(5) 1 d PDU P 2 C2RA C 0.390(3) 0.6581(13) 0.007(3) 0.086(5) Uani 0.367(5) 1 d PDU P 2 C3RA C 0.3141(13) 0.6866(10) -0.0205(10) 0.099(4) Uani 0.367(5) 1 d PDU P 2 H3RA H 0.3001 0.7396 -0.0427 0.118 Uiso 0.367(5) 1 calc PR P 2 C4RA C 0.2587(13) 0.6418(10) -0.0172(10) 0.102(5) Uani 0.367(5) 1 d PDU P 2 H4RA H 0.2040 0.6637 -0.0323 0.123 Uiso 0.367(5) 1 calc PR P 2 C5RA C 0.2842(9) 0.5612(9) 0.0092(6) 0.062(3) Uani 0.367(5) 1 d PDU P 2 H5RA H 0.2593 0.5274 0.0003 0.074 Uiso 0.367(5) 1 calc PR P 2 C6RA C 0.470(4) 0.5498(14) 0.084(4) 0.067(6) Uani 0.367(5) 1 d PDU P 2 C7RA C 0.522(3) 0.5989(13) 0.083(3) 0.068(5) Uani 0.367(5) 1 d PDU P 2 C8RA C 0.505(3) 0.6764(13) 0.048(2) 0.080(6) Uani 0.367(5) 1 d PDU P 2 H8RA H 0.5430 0.7080 0.0462 0.096 Uiso 0.367(5) 1 calc PR P 2 C9RA C 0.435(2) 0.7068(14) 0.016(2) 0.084(6) Uani 0.367(5) 1 d PDU P 2 H9RA H 0.4158 0.7599 0.0001 0.101 Uiso 0.367(5) 1 calc PR P 2 C104 C 0.556(3) 0.4454(15) 0.145(2) 0.107(8) Uani 0.367(5) 1 d PDU P 2 H104 H 0.5688 0.3923 0.1673 0.128 Uiso 0.367(5) 1 calc PR P 2 C114 C 0.611(3) 0.4898(16) 0.146(2) 0.104(8) Uani 0.367(5) 1 d PDU P 2 H114 H 0.6619 0.4664 0.1654 0.124 Uiso 0.367(5) 1 calc PR P 2 C124 C 0.593(3) 0.5660(15) 0.119(3) 0.092(7) Uani 0.367(5) 1 d PDU P 2 H124 H 0.6264 0.5965 0.1236 0.111 Uiso 0.367(5) 1 calc PR P 2 O12A O 0.3892(15) 0.3693(12) 0.1320(12) 0.126(7) Uiso 0.367(5) 1 d P P 2 O13A O -0.2244(10) 0.5991(9) -0.0670(9) 0.105(4) Uiso 0.367(5) 1 d P P 2 O14B O 0.6318(14) 0.2641(12) 0.1898(12) 0.150(7) Uiso 0.367(5) 1 d P P 2 O15A O 0.0845(6) 0.7156(5) -0.1062(5) 0.056(3) Uiso 0.367(5) 1 d P P 2 O21W O 0.0200(12) 0.6002(10) 0.0155(10) 0.083(5) Uiso 0.25 1 d P Q 2 O11W O 0.1089(4) 0.1741(3) 0.6141(3) 0.0619(15) Uiso 0.693(7) 1 d P R 1 N1Y N 0.1559(7) 0.0271(4) 0.6893(7) 0.038(2) Uani 0.693(7) 1 d PU R 1 H1Y H 0.1524 0.0764 0.6707 0.046 Uiso 0.693(7) 1 calc PR R 1 N2Y N 0.2517(11) 0.1027(5) 0.7201(10) 0.0464(19) Uani 0.693(7) 1 d PU R 1 C1Y C 0.2134(14) -0.0142(6) 0.7332(14) 0.036(2) Uani 0.693(7) 1 d PU R 1 C2Y C 0.2234(14) -0.0919(6) 0.7613(12) 0.043(2) Uani 0.693(7) 1 d PU R 1 C3Y C 0.1684(12) -0.1271(6) 0.7446(10) 0.050(2) Uani 0.693(7) 1 d PU R 1 H3Y H 0.1720 -0.1803 0.7630 0.060 Uiso 0.693(7) 1 calc PR R 1 C4Y C 0.1109(10) -0.0836(6) 0.7020(8) 0.047(2) Uani 0.693(7) 1 d PU R 1 H4Y H 0.0741 -0.1069 0.6912 0.057 Uiso 0.693(7) 1 calc PR R 1 C5Y C 0.1055(12) -0.0071(6) 0.6747(11) 0.043(2) Uani 0.693(7) 1 d PU R 1 H5Y H 0.0653 0.0222 0.6449 0.051 Uiso 0.693(7) 1 calc PR R 1 C6Y C 0.2671(13) 0.0264(6) 0.7469(12) 0.036(2) Uani 0.693(7) 1 d PU R 1 C7Y C 0.3307(13) -0.0154(9) 0.7879(12) 0.043(3) Uani 0.693(7) 1 d PU R 1 C8Y C 0.3356(4) -0.0957(4) 0.8165(4) 0.0487(16) Uani 0.693(7) 1 d PU R 1 H8Y H 0.3758 -0.1249 0.8464 0.058 Uiso 0.693(7) 1 calc PR R 1 C9Y C 0.2844(4) -0.1313(4) 0.8021(4) 0.0504(16) Uani 0.693(7) 1 d PU R 1 H9Y H 0.2911 -0.1848 0.8209 0.060 Uiso 0.693(7) 1 calc PR R 1 C10Y C 0.2963(9) 0.1388(7) 0.7364(9) 0.053(2) Uani 0.693(7) 1 d PU R 1 H10Y H 0.2849 0.1924 0.7185 0.063 Uiso 0.693(7) 1 calc PR R 1 C11Y C 0.3583(15) 0.1053(9) 0.7775(14) 0.057(3) Uani 0.693(7) 1 d PU R 1 H11Y H 0.3888 0.1356 0.7861 0.068 Uiso 0.693(7) 1 calc PR R 1 C12Y C 0.376(2) 0.0291(10) 0.806(2) 0.054(3) Uani 0.693(7) 1 d PU R 1 H12Y H 0.4167 0.0053 0.8363 0.064 Uiso 0.693(7) 1 calc PR R 1 N1YA N 0.223(3) -0.0734(12) 0.751(2) 0.054(5) Uani 0.307(7) 1 d PDU R 2 N2YA N 0.317(3) -0.0089(17) 0.795(2) 0.052(6) Uani 0.307(7) 1 d PDU R 2 H2YA H 0.3141 -0.0573 0.8152 0.062 Uiso 0.307(7) 1 calc PR R 2 C1YA C 0.212(3) 0.0020(11) 0.730(3) 0.043(4) Uani 0.307(7) 1 d PDU R 2 C2YA C 0.149(2) 0.0490(10) 0.691(2) 0.051(4) Uani 0.307(7) 1 d PDU R 2 C3YA C 0.104(3) 0.0153(14) 0.666(2) 0.058(5) Uani 0.307(7) 1 d PDU R 2 H3YA H 0.0651 0.0455 0.6352 0.069 Uiso 0.307(7) 1 calc PR R 2 C4YA C 0.116(3) -0.0614(15) 0.687(2) 0.068(6) Uani 0.307(7) 1 d PDU R 2 H4YA H 0.0841 -0.0849 0.6716 0.082 Uiso 0.307(7) 1 calc PR R 2 C5YA C 0.174(3) -0.1062(14) 0.732(2) 0.062(5) Uani 0.307(7) 1 d PDU R 2 H5YA H 0.1794 -0.1596 0.7492 0.075 Uiso 0.307(7) 1 calc PR R 2 C6YA C 0.261(3) 0.0370(13) 0.753(3) 0.050(6) Uani 0.307(7) 1 d PDU R 2 C7YA C 0.256(3) 0.1161(13) 0.727(3) 0.063(5) Uani 0.307(7) 1 d PDU R 2 C8YA C 0.1985(13) 0.1612(10) 0.6816(11) 0.086(5) Uani 0.307(7) 1 d PDU R 2 H8YA H 0.1964 0.2143 0.6620 0.103 Uiso 0.307(7) 1 calc PR R 2 C9YA C 0.1454(12) 0.1280(9) 0.6666(10) 0.078(4) Uani 0.307(7) 1 d PDU R 2 H9YA H 0.1040 0.1593 0.6385 0.093 Uiso 0.307(7) 1 calc PR R 2 C105 C 0.377(5) 0.020(2) 0.805(5) 0.055(6) Uani 0.307(7) 1 d PDU R 2 H105 H 0.4222 -0.0134 0.8283 0.066 Uiso 0.307(7) 1 calc PR R 2 C115 C 0.376(3) 0.097(2) 0.781(3) 0.067(6) Uani 0.307(7) 1 d PDU R 2 H115 H 0.4144 0.1167 0.7944 0.080 Uiso 0.307(7) 1 calc PR R 2 C125 C 0.319(3) 0.1453(17) 0.739(3) 0.077(6) Uani 0.307(7) 1 d PDU R 2 H125 H 0.3220 0.1976 0.7193 0.092 Uiso 0.307(7) 1 calc PR R 2 O11A O 0.3882(10) -0.1526(8) 0.8512(8) 0.081(4) Uiso 0.307(7) 1 d P R 2 O8W O -0.2428(12) 0.7288(10) -0.0808(11) 0.100(5) Uiso 0.30 1 d P S 1 O6W O -0.0786(8) 0.7845(6) -0.1326(7) 0.083(4) Uiso 0.50 1 d P T 1 O7W O -0.0145(5) 0.7177(4) -0.2624(4) 0.0695(19) Uiso 0.50 1 d P U 1 O4W O 0.5750(6) 0.4823(5) 0.3751(5) 0.070(2) Uiso 0.50 1 d P V 1 O5W O 0.4264(12) 0.4617(9) 0.5023(9) 0.088(4) Uiso 0.30 1 d P W 1 O8WA O -0.2481(6) 0.7263(5) -0.0253(6) 0.088(2) Uiso 0.50 1 d P X 2 O4WA O 0.5716(12) 0.4817(10) 0.3355(11) 0.076(4) Uiso 0.25 1 d P Y 2 O6WA O -0.0820(14) 0.7809(11) -0.1539(12) 0.071(6) Uiso 0.25 1 d P Z 2 O7WA O 0.0239(5) 0.7667(4) -0.2816(4) 0.0659(18) Uiso 0.50 1 d P A 2 O5WA O 0.490(2) 0.4855(19) 0.4820(19) 0.156(11) Uiso 0.25 1 d P . 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 S1A 0.0308(5) 0.0463(6) 0.0327(5) -0.0135(4) -0.0035(4) -0.0121(4) S1B 0.0289(5) 0.0459(6) 0.0401(5) -0.0166(4) -0.0068(4) -0.0099(4) S1C 0.0566(7) 0.0485(7) 0.0621(7) -0.0162(6) -0.0315(6) -0.0026(5) O3D 0.059(2) 0.070(3) 0.106(3) -0.040(2) -0.027(2) 0.0081(19) S1D 0.035(2) 0.070(3) 0.071(2) -0.046(2) -0.016(2) 0.0075(16) O2D 0.058(6) 0.138(12) 0.066(5) -0.059(7) -0.006(4) 0.017(6) O1D 0.047(5) 0.098(8) 0.105(8) -0.065(7) -0.013(5) -0.014(5) S1D1 0.048(3) 0.048(3) 0.135(8) -0.041(4) 0.014(4) -0.012(2) O2D1 0.040(7) 0.083(11) 0.17(2) 0.036(13) 0.039(11) -0.008(6) O1D1 0.082(11) 0.123(14) 0.21(2) -0.040(14) -0.068(14) -0.045(9) O4B 0.0409(16) 0.0450(16) 0.0426(16) -0.0162(13) -0.0137(13) -0.0106(13) O4D 0.0458(17) 0.0530(18) 0.0420(16) -0.0199(15) -0.0032(13) -0.0145(14) O1A 0.0288(14) 0.0573(18) 0.0431(16) -0.0171(14) -0.0025(12) -0.0115(13) O4A 0.0438(17) 0.063(2) 0.0452(18) -0.0243(15) -0.0014(13) -0.0257(15) O4C 0.0439(16) 0.0414(16) 0.0410(15) -0.0120(12) -0.0091(13) -0.0177(13) O2A 0.0459(17) 0.068(2) 0.0451(17) -0.0291(15) 0.0010(13) -0.0266(15) O3B 0.0428(16) 0.0391(16) 0.0561(18) -0.0090(14) -0.0174(14) -0.0080(13) O3A 0.0397(16) 0.0483(18) 0.0480(17) -0.0079(14) -0.0083(13) -0.0106(13) C4A 0.034(2) 0.046(2) 0.0274(19) -0.0126(17) -0.0108(16) -0.0071(17) O2B 0.061(2) 0.0556(19) 0.0432(17) -0.0219(15) -0.0164(15) -0.0085(15) O1B 0.0349(16) 0.069(2) 0.068(2) -0.0338(17) -0.0052(14) -0.0191(15) C1A 0.040(2) 0.048(2) 0.0296(19) -0.0125(17) -0.0101(17) -0.0107(18) C2A 0.0319(19) 0.047(2) 0.0303(19) -0.0152(17) -0.0057(16) -0.0095(17) C1C 0.035(2) 0.036(2) 0.035(2) -0.0063(17) -0.0076(16) -0.0131(16) C3A 0.0326(19) 0.045(2) 0.0263(18) -0.0097(16) -0.0100(15) -0.0106(17) C1B 0.0201(17) 0.047(2) 0.034(2) -0.0123(17) -0.0072(15) -0.0066(16) C7A 0.0275(19) 0.055(3) 0.037(2) -0.0152(18) -0.0110(16) -0.0109(17) C6A 0.037(2) 0.053(3) 0.0292(19) -0.0146(18) -0.0064(16) -0.0177(18) C2B 0.0222(17) 0.044(2) 0.034(2) -0.0109(17) -0.0058(15) -0.0073(16) C5A 0.0289(19) 0.052(2) 0.0261(18) -0.0113(17) -0.0099(15) -0.0094(17) C5B 0.0222(17) 0.044(2) 0.0302(19) -0.0124(17) -0.0025(15) -0.0056(15) C4B 0.0249(17) 0.044(2) 0.0305(19) -0.0111(17) -0.0065(15) -0.0073(16) C6C 0.039(2) 0.037(2) 0.038(2) -0.0062(17) -0.0078(17) -0.0180(17) C7B 0.036(2) 0.048(2) 0.034(2) -0.0156(18) -0.0048(17) -0.0138(18) C2C 0.041(2) 0.040(2) 0.041(2) -0.0098(18) -0.0113(18) -0.0128(18) C3B 0.0186(17) 0.047(2) 0.036(2) -0.0152(17) -0.0063(15) -0.0056(15) C4C 0.045(2) 0.031(2) 0.044(2) -0.0043(18) -0.0114(19) -0.0074(17) C6B 0.0198(17) 0.051(2) 0.038(2) -0.0184(18) -0.0058(15) -0.0069(16) C6D 0.043(2) 0.043(2) 0.053(3) -0.025(2) -0.006(2) -0.0085(19) C5C 0.051(2) 0.031(2) 0.042(2) -0.0083(17) -0.0060(19) -0.0130(18) C3C 0.043(2) 0.040(2) 0.044(2) -0.0088(19) -0.0130(19) -0.0143(18) C1D 0.059(3) 0.037(2) 0.049(3) -0.018(2) -0.011(2) -0.013(2) C7D 0.044(2) 0.048(2) 0.040(2) -0.0209(19) -0.0029(18) -0.0130(19) C5D 0.048(2) 0.040(2) 0.050(3) -0.022(2) -0.005(2) -0.0125(19) C7C 0.061(3) 0.036(2) 0.051(3) -0.013(2) -0.014(2) -0.009(2) C2D 0.055(3) 0.039(2) 0.068(3) -0.022(2) -0.021(2) -0.004(2) C4D 0.047(3) 0.049(3) 0.060(3) -0.025(2) -0.003(2) -0.013(2) C3D 0.045(3) 0.046(3) 0.078(3) -0.029(3) -0.012(2) -0.009(2) O1C 0.117(10) 0.057(5) 0.092(8) -0.023(5) -0.071(8) -0.003(5) O2C 0.059(5) 0.117(10) 0.085(5) -0.017(5) -0.023(4) -0.029(5) O3C 0.063(5) 0.055(4) 0.071(5) -0.005(3) -0.034(4) 0.000(3) O2CA 0.119(13) 0.044(5) 0.106(9) -0.020(5) -0.089(10) 0.009(5) O1CA 0.058(7) 0.140(15) 0.053(7) -0.055(9) -0.026(6) 0.012(8) O3CA 0.074(6) 0.070(8) 0.093(7) -0.007(5) -0.045(5) -0.029(5) N1X 0.0326(18) 0.064(2) 0.0339(18) -0.0123(17) -0.0057(15) -0.0071(16) N2X 0.044(2) 0.059(2) 0.043(2) -0.0133(18) -0.0060(16) -0.0208(18) C1X 0.0262(19) 0.061(3) 0.0273(19) -0.0174(18) -0.0023(15) -0.0092(18) C2X 0.0266(19) 0.057(3) 0.0293(19) -0.0192(18) -0.0008(15) -0.0093(17) C3X 0.029(2) 0.070(3) 0.039(2) -0.029(2) 0.0006(17) -0.013(2) C4X 0.030(2) 0.076(3) 0.037(2) -0.024(2) -0.0067(17) -0.010(2) C5X 0.032(2) 0.074(3) 0.034(2) -0.014(2) -0.0101(17) -0.008(2) C6X 0.0276(19) 0.057(3) 0.0260(19) -0.0155(18) 0.0011(15) -0.0145(17) C7X 0.030(2) 0.065(3) 0.0273(19) -0.0196(19) -0.0019(16) -0.0094(19) C8X 0.036(2) 0.058(3) 0.041(2) -0.019(2) -0.0101(18) -0.0032(19) C9X 0.039(2) 0.057(3) 0.042(2) -0.023(2) -0.0070(18) -0.008(2) C10X 0.051(3) 0.075(3) 0.050(3) -0.020(2) -0.002(2) -0.034(3) C11X 0.039(2) 0.091(4) 0.042(2) -0.024(2) -0.004(2) -0.027(2) C12X 0.034(2) 0.077(3) 0.032(2) -0.021(2) -0.0065(17) -0.012(2) O1W 0.133(5) 0.084(3) 0.082(3) -0.040(3) 0.001(3) -0.012(3) O2W 0.071(3) 0.130(4) 0.094(4) -0.044(4) -0.024(3) -0.001(3) O3W 0.107(4) 0.132(5) 0.170(6) -0.099(5) -0.027(4) 0.019(4) N1Z 0.026(2) 0.068(3) 0.032(2) -0.017(3) -0.0035(18) -0.011(3) N2Z 0.033(2) 0.060(4) 0.036(3) -0.009(3) -0.011(2) -0.011(3) C1Z 0.030(3) 0.060(4) 0.032(3) -0.024(4) -0.004(2) -0.006(4) C2Z 0.034(3) 0.065(4) 0.047(4) -0.025(3) -0.007(3) -0.005(3) C3Z 0.048(3) 0.063(4) 0.063(5) -0.032(3) -0.006(3) -0.012(3) C4Z 0.041(3) 0.081(4) 0.045(4) -0.033(4) -0.002(3) -0.019(3) C5Z 0.038(3) 0.075(5) 0.036(4) -0.024(5) -0.006(3) -0.016(4) C6Z 0.026(3) 0.062(3) 0.032(3) -0.020(3) -0.004(2) -0.005(3) C7Z 0.029(3) 0.063(4) 0.034(4) -0.024(4) -0.007(2) 0.000(3) C8Z 0.038(3) 0.065(3) 0.058(4) -0.025(3) -0.020(3) 0.004(3) C9Z 0.053(4) 0.062(4) 0.082(5) -0.033(3) -0.027(3) 0.006(3) C10Z 0.051(4) 0.060(4) 0.050(4) -0.017(3) -0.013(3) -0.019(3) C11Z 0.036(3) 0.071(5) 0.047(4) -0.033(4) -0.009(3) -0.009(4) C12Z 0.032(3) 0.082(4) 0.024(4) -0.016(3) -0.004(2) -0.015(3) N1ZA 0.034(11) 0.080(11) 0.034(12) -0.026(13) 0.002(9) -0.013(11) N2ZA 0.038(10) 0.082(12) 0.033(11) -0.023(12) -0.015(8) -0.009(11) C1ZA 0.032(10) 0.086(10) 0.036(11) -0.035(12) -0.006(8) -0.010(11) C2ZA 0.040(12) 0.098(11) 0.053(13) -0.044(15) -0.021(9) 0.001(12) C3ZA 0.036(12) 0.100(13) 0.046(14) -0.024(15) -0.015(10) -0.016(13) C4ZA 0.053(13) 0.101(13) 0.039(14) -0.038(16) -0.011(11) -0.017(14) C5ZA 0.048(11) 0.078(12) 0.042(12) -0.033(11) -0.003(9) -0.009(10) C6ZA 0.037(10) 0.076(10) 0.022(11) -0.022(12) -0.011(8) -0.011(11) C7ZA 0.058(12) 0.074(10) 0.046(12) -0.014(13) -0.019(9) -0.013(12) C8ZA 0.073(16) 0.083(12) 0.074(16) -0.018(13) -0.043(12) 0.000(12) C9ZA 0.077(16) 0.095(11) 0.077(16) -0.055(13) -0.033(12) 0.011(13) C101 0.040(12) 0.092(14) 0.032(14) -0.026(14) -0.013(10) -0.012(11) C111 0.058(13) 0.092(14) 0.028(12) -0.028(14) -0.006(9) -0.022(13) C121 0.063(13) 0.076(12) 0.051(13) -0.033(13) -0.012(9) -0.010(11) N1Q 0.055(6) 0.054(4) 0.043(3) -0.017(3) -0.015(4) -0.008(3) N2Q 0.065(5) 0.043(4) 0.074(6) -0.007(4) -0.023(5) -0.017(4) C1Q 0.037(6) 0.037(4) 0.028(5) -0.007(4) 0.000(3) -0.009(4) C2Q 0.044(5) 0.036(5) 0.044(5) -0.015(4) 0.004(4) -0.007(4) C3Q 0.057(10) 0.045(5) 0.072(7) -0.021(5) 0.004(7) -0.018(5) C4Q 0.059(6) 0.063(6) 0.055(7) -0.018(5) 0.007(4) -0.033(6) C5Q 0.050(6) 0.079(7) 0.049(5) -0.019(5) -0.009(5) -0.022(5) C6Q 0.046(3) 0.037(3) 0.032(3) -0.011(3) -0.004(3) -0.008(3) C7Q 0.036(4) 0.058(4) 0.034(3) -0.015(3) 0.002(3) -0.013(3) C8Q 0.044(6) 0.063(5) 0.053(8) -0.007(8) -0.009(6) -0.004(6) C9Q 0.049(4) 0.045(4) 0.069(5) -0.007(3) -0.010(3) 0.002(3) C10Q 0.084(6) 0.048(4) 0.077(5) -0.023(4) -0.020(4) -0.022(4) C11Q 0.075(6) 0.068(5) 0.067(6) -0.034(5) -0.007(4) -0.028(5) C12Q 0.049(5) 0.081(6) 0.038(6) -0.027(6) -0.002(4) -0.016(5) N1QA 0.038(8) 0.040(7) 0.065(12) -0.018(7) -0.003(8) -0.008(6) N2QA 0.037(8) 0.057(7) 0.043(9) -0.024(8) 0.005(6) -0.009(7) C1QA 0.043(9) 0.035(7) 0.048(11) -0.028(7) 0.000(5) 0.004(6) C2QA 0.042(11) 0.053(7) 0.049(10) -0.020(7) -0.003(7) -0.004(7) C3QA 0.046(12) 0.071(10) 0.071(12) -0.023(11) -0.007(9) -0.012(8) C4QA 0.039(8) 0.076(12) 0.075(13) -0.019(12) -0.006(8) -0.023(10) C5QA 0.043(12) 0.061(9) 0.063(11) -0.022(9) 0.001(10) -0.022(8) C6QA 0.039(8) 0.038(6) 0.035(7) -0.012(5) 0.007(5) -0.011(5) C7QA 0.054(6) 0.046(6) 0.043(6) -0.025(5) 0.002(5) -0.014(5) C8QA 0.068(10) 0.031(7) 0.053(10) -0.028(7) -0.003(8) 0.001(7) C9QA 0.076(10) 0.055(7) 0.073(10) -0.009(7) -0.027(7) -0.009(7) C100 0.048(7) 0.064(7) 0.037(6) -0.028(6) 0.003(5) -0.009(6) C110 0.053(8) 0.069(8) 0.049(8) -0.035(6) 0.000(6) -0.015(6) C120 0.059(9) 0.053(9) 0.054(12) -0.021(11) 0.005(6) -0.027(10) N1T 0.049(4) 0.055(4) 0.062(5) -0.022(4) -0.009(4) 0.001(3) N2T 0.038(4) 0.044(4) 0.038(4) -0.017(3) -0.005(3) -0.009(3) C1T 0.048(5) 0.040(4) 0.057(6) -0.035(5) 0.000(4) 0.000(4) C2T 0.053(7) 0.073(5) 0.053(6) -0.030(5) 0.002(4) -0.026(5) C3T 0.075(6) 0.057(5) 0.095(8) -0.038(5) -0.003(5) -0.027(5) C4T 0.092(7) 0.039(5) 0.083(8) -0.007(5) -0.008(5) -0.017(5) C5T 0.050(6) 0.064(6) 0.093(9) -0.010(6) -0.014(6) -0.019(5) C6T 0.034(5) 0.053(4) 0.034(5) -0.025(4) -0.006(4) -0.002(4) C7T 0.032(5) 0.068(5) 0.039(5) -0.034(4) -0.003(4) -0.005(4) C8T 0.059(6) 0.085(6) 0.061(6) -0.053(6) -0.007(5) -0.016(5) C9T 0.043(7) 0.067(5) 0.072(7) -0.055(6) 0.005(5) -0.017(5) C10T 0.046(4) 0.039(4) 0.034(4) -0.017(3) -0.005(3) 0.008(3) C11T 0.041(4) 0.077(5) 0.041(5) -0.022(4) 0.000(3) -0.021(4) C12T 0.045(5) 0.066(5) 0.040(4) -0.018(4) -0.004(4) -0.004(4) N1TA 0.064(7) 0.067(5) 0.084(8) -0.035(5) 0.022(5) -0.024(5) N2TA 0.095(13) 0.115(9) 0.094(14) -0.066(8) 0.030(7) -0.032(8) C1TA 0.087(7) 0.068(6) 0.066(7) -0.038(5) 0.038(5) -0.032(5) C2TA 0.129(10) 0.069(6) 0.050(7) -0.031(6) 0.023(7) -0.018(6) C3TA 0.111(9) 0.071(6) 0.046(6) -0.015(6) 0.005(6) 0.006(6) C4TA 0.068(9) 0.082(8) 0.093(11) -0.032(7) 0.010(7) -0.004(7) C5TA 0.067(7) 0.056(6) 0.071(8) -0.009(6) 0.009(6) -0.024(5) C6TA 0.092(10) 0.088(8) 0.080(12) -0.058(10) 0.044(6) -0.037(9) C7TA 0.129(12) 0.091(8) 0.086(9) -0.081(7) 0.031(8) -0.042(7) C8TA 0.149(13) 0.097(9) 0.124(12) -0.031(9) 0.011(9) -0.047(8) C9TA 0.137(14) 0.081(7) 0.115(12) -0.029(9) 0.002(11) -0.017(8) C102 0.108(11) 0.120(10) 0.100(11) -0.080(9) 0.027(8) -0.038(9) C112 0.104(14) 0.116(12) 0.096(12) -0.071(10) 0.044(9) -0.042(9) C122 0.128(13) 0.100(9) 0.109(12) -0.057(9) 0.028(9) -0.058(8) N1R 0.086(7) 0.061(4) 0.070(7) -0.025(5) -0.013(5) -0.013(5) N2R 0.061(4) 0.065(4) 0.050(4) -0.035(3) 0.016(3) -0.034(3) C1R 0.059(7) 0.056(5) 0.042(6) -0.028(5) 0.004(6) -0.018(4) C2R 0.084(9) 0.078(6) 0.050(6) -0.023(7) -0.004(6) -0.039(7) C3R 0.113(10) 0.062(7) 0.060(8) -0.024(6) 0.019(6) -0.044(7) C4R 0.151(14) 0.049(6) 0.059(8) -0.023(5) -0.005(9) -0.025(6) C5R 0.126(8) 0.067(5) 0.061(11) -0.021(6) -0.020(7) -0.003(6) C6R 0.066(7) 0.065(5) 0.056(7) -0.019(5) -0.011(6) -0.022(5) C7R 0.074(6) 0.073(5) 0.041(6) -0.012(5) -0.005(5) -0.015(5) C8R 0.077(7) 0.118(8) 0.052(8) -0.021(7) -0.021(6) -0.024(7) C9R 0.071(8) 0.097(8) 0.063(9) -0.030(8) -0.007(5) -0.041(8) C10R 0.136(10) 0.066(6) 0.068(7) -0.031(5) 0.025(6) -0.050(7) C11R 0.202(13) 0.054(6) 0.050(6) -0.004(5) 0.004(6) -0.032(6) C12R 0.151(10) 0.067(5) 0.043(5) -0.015(4) -0.014(6) 0.010(5) N1RA 0.080(8) 0.136(10) 0.051(7) -0.045(7) -0.002(6) -0.023(7) N2RA 0.066(9) 0.077(8) 0.063(10) -0.023(9) 0.020(7) -0.024(8) C1RA 0.092(11) 0.094(8) 0.043(10) -0.048(8) -0.003(8) -0.017(8) C2RA 0.123(11) 0.102(9) 0.031(8) -0.036(7) -0.017(8) -0.005(8) C3RA 0.118(12) 0.106(10) 0.063(9) -0.031(9) -0.018(8) -0.012(8) C4RA 0.116(13) 0.121(10) 0.059(10) -0.031(9) -0.010(9) -0.021(9) C5RA 0.057(7) 0.102(9) 0.024(6) -0.016(6) 0.005(5) -0.036(7) C6RA 0.074(11) 0.076(8) 0.043(11) -0.025(10) 0.010(8) -0.026(8) C7RA 0.074(10) 0.079(10) 0.049(10) -0.033(10) 0.009(7) -0.026(9) C8RA 0.119(15) 0.074(10) 0.052(11) -0.028(10) -0.014(10) -0.025(11) C9RA 0.106(13) 0.082(10) 0.046(10) -0.022(10) 0.003(9) -0.019(10) C104 0.082(12) 0.122(13) 0.084(14) -0.012(12) -0.005(10) -0.019(11) C114 0.084(12) 0.129(15) 0.072(16) -0.018(15) -0.004(11) -0.021(13) C124 0.079(11) 0.131(14) 0.056(11) -0.033(14) -0.007(8) -0.014(12) N1Y 0.027(4) 0.053(4) 0.038(4) -0.027(4) -0.006(3) 0.002(3) N2Y 0.045(4) 0.059(4) 0.044(4) -0.028(4) -0.007(3) -0.012(3) C1Y 0.024(4) 0.051(4) 0.034(4) -0.021(5) -0.005(3) -0.003(5) C2Y 0.035(4) 0.051(4) 0.036(6) -0.016(5) 0.000(3) -0.004(4) C3Y 0.041(4) 0.053(5) 0.052(7) -0.024(5) 0.003(5) -0.012(4) C4Y 0.032(4) 0.063(5) 0.050(7) -0.029(5) 0.002(4) -0.016(4) C5Y 0.024(4) 0.066(5) 0.042(6) -0.027(5) -0.005(3) -0.007(5) C6Y 0.023(4) 0.060(4) 0.027(5) -0.026(4) -0.001(4) -0.003(3) C7Y 0.018(5) 0.081(4) 0.029(5) -0.022(4) -0.001(5) -0.007(4) C8Y 0.030(3) 0.067(4) 0.041(3) -0.017(3) -0.010(3) 0.004(3) C9Y 0.039(3) 0.053(4) 0.047(4) -0.015(3) -0.006(3) -0.001(3) C10Y 0.045(6) 0.069(5) 0.049(4) -0.026(4) -0.002(4) -0.023(4) C11Y 0.047(8) 0.087(5) 0.045(5) -0.027(5) -0.003(5) -0.028(6) C12Y 0.034(6) 0.099(6) 0.034(6) -0.027(7) -0.006(5) -0.016(6) N1YA 0.042(9) 0.067(9) 0.044(11) -0.019(11) -0.005(7) -0.002(10) N2YA 0.026(11) 0.093(9) 0.036(10) -0.034(7) 0.004(8) -0.008(7) C1YA 0.029(9) 0.068(8) 0.032(9) -0.034(10) -0.002(7) 0.009(9) C2YA 0.029(8) 0.091(9) 0.031(8) -0.044(10) -0.006(6) 0.024(9) C3YA 0.026(9) 0.112(11) 0.031(10) -0.039(13) -0.001(8) 0.009(12) C4YA 0.040(10) 0.111(12) 0.052(12) -0.035(14) 0.005(8) -0.020(13) C5YA 0.057(11) 0.074(11) 0.046(12) -0.024(12) 0.007(9) -0.019(11) C6YA 0.038(10) 0.083(9) 0.030(10) -0.030(9) -0.001(8) -0.010(9) C7YA 0.055(12) 0.080(9) 0.053(12) -0.034(11) 0.002(8) -0.013(10) C8YA 0.078(11) 0.090(10) 0.080(11) -0.038(9) -0.019(8) 0.009(8) C9YA 0.057(10) 0.096(9) 0.065(10) -0.028(9) -0.022(8) 0.021(8) C105 0.037(11) 0.100(10) 0.031(12) -0.034(11) 0.004(9) -0.015(10) C115 0.044(14) 0.101(11) 0.050(13) -0.028(11) 0.013(8) -0.031(10) C125 0.070(16) 0.090(10) 0.061(13) -0.011(10) -0.002(10) -0.039(9) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 S1A O1A 1.446(3) . ? S1A O3A 1.455(3) . ? S1A O2A 1.463(3) . ? S1A C3A 1.778(4) . ? S1B O2B 1.443(3) . ? S1B O3B 1.455(3) . ? S1B O1B 1.469(3) . ? S1B C3B 1.774(4) . ? S1C O2C 1.378(8) . ? S1C O1CA 1.392(13) . ? S1C O1C 1.417(12) . ? S1C O2CA 1.430(9) . ? S1C O3C 1.506(7) . ? S1C O3CA 1.537(10) . ? S1C C3C 1.767(4) . ? O3D S1D 1.400(9) . ? O3D S1D1 1.478(10) . ? S1D O2D 1.426(15) . ? S1D O1D 1.459(12) . ? S1D C3D 1.837(8) . ? S1D1 O1D1 1.45(2) . ? S1D1 O2D1 1.470(19) . ? S1D1 C3D 1.671(12) . ? O4B C6B 1.355(5) . ? O4B H4B 0.8400 . ? O4D C6D 1.334(5) . ? O4D H4D 0.8400 . ? O4A C6A 1.366(5) . ? O4A H4A 0.8400 . ? O4C C6C 1.351(5) . ? C4A C3A 1.390(5) . ? C4A C5A 1.395(5) . ? C4A H4A1 0.9500 . ? C1A C2A 1.399(6) . ? C1A C6A 1.403(6) . ? C1A C7D 1.514(6) . ? C2A C3A 1.385(6) . ? C2A H2A 0.9500 . ? C1C C2C 1.397(6) . ? C1C C6C 1.408(6) . ? C1C C7B 1.514(6) . ? C1B C2B 1.383(6) . ? C1B C6B 1.408(6) . ? C1B C7A 1.524(5) . ? C7A C5A 1.525(5) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C6A C5A 1.400(6) . ? C2B C3B 1.394(5) . ? C2B H2B 0.9500 . ? C5B C4B 1.388(6) . ? C5B C6B 1.412(5) . ? C5B C7B 1.516(6) . ? C4B C3B 1.389(6) . ? C4B H4B1 0.9500 . ? C6C C5C 1.412(6) . ? C7B H7B1 0.9900 . ? C7B H7B2 0.9900 . ? C2C C3C 1.396(6) . ? C2C H2C 0.9500 . ? C4C C3C 1.385(6) . ? C4C C5C 1.386(6) . ? C4C H4C 0.9500 . ? C6D C5D 1.411(6) . ? C6D C1D 1.418(7) . ? C5C C7C 1.523(6) . ? C1D C2D 1.373(7) . ? C1D C7C 1.528(6) . ? C7D C5D 1.516(6) . ? C7D H7D1 0.9900 . ? C7D H7D2 0.9900 . ? C5D C4D 1.394(6) . ? C7C H7C1 0.9900 . ? C7C H7C2 0.9900 . ? C2D C3D 1.394(7) . ? C2D H2D 0.9500 . ? C4D C3D 1.379(7) . ? C4D H4D1 0.9500 . ? N1X C5X 1.327(5) . ? N1X C1X 1.359(5) . ? N2X C10X 1.327(6) . ? N2X C6X 1.349(5) . ? N2X H2X 0.8800 . ? C1X C2X 1.404(6) . ? C1X C6X 1.437(5) . ? C2X C3X 1.412(5) . ? C2X C9X 1.434(6) . ? C3X C4X 1.374(6) . ? C3X H3X 0.9500 . ? C4X C5X 1.395(6) . ? C4X H4X 0.9500 . ? C5X H5X 0.9500 . ? C6X C7X 1.410(6) . ? C7X C12X 1.414(5) . ? C7X C8X 1.414(6) . ? C8X C9X 1.359(6) . ? C8X H8X 0.9500 . ? C9X H9X 0.9500 . ? C10X C11X 1.388(7) . ? C10X H10X 0.9500 . ? C11X C12X 1.376(7) . ? C11X H11X 0.9500 . ? C12X H12X 0.9500 . ? O1W H1W1 0.85(2) . ? O1W H1W2 0.84(2) . ? O2W H2W1 0.83(2) . ? O2W H2W2 0.83(2) . ? N1Z C5Z 1.316(8) . ? N1Z C1Z 1.367(8) . ? N2Z C10Z 1.321(8) . ? N2Z C6Z 1.353(8) . ? N2Z H2Z 0.8800 . ? C1Z C2Z 1.382(10) . ? C1Z C6Z 1.428(9) . ? C2Z C3Z 1.426(9) . ? C2Z C9Z 1.432(9) . ? C3Z C4Z 1.364(10) . ? C3Z H3Z 0.9500 . ? C4Z C5Z 1.402(11) . ? C4Z H4Z 0.9500 . ? C5Z H5Z 0.9500 . ? C6Z C7Z 1.410(8) . ? C7Z C8Z 1.394(10) . ? C7Z C12Z 1.417(9) . ? C8Z C9Z 1.381(9) . ? C8Z H8Z 0.9500 . ? C9Z H9Z 0.9500 . ? C10Z C11Z 1.403(9) . ? C10Z H10Z 0.9500 . ? C11Z C12Z 1.353(11) . ? C11Z H11Z 0.9500 . ? C12Z H12Z 0.9500 . ? N1ZA C1ZA 1.331(14) . ? N1ZA C5ZA 1.333(15) . ? N2ZA C101 1.340(16) . ? N2ZA C6ZA 1.349(15) . ? N2ZA H2ZA 0.8800 . ? C1ZA C2ZA 1.401(15) . ? C1ZA C6ZA 1.434(14) . ? C2ZA C3ZA 1.398(15) . ? C2ZA C9ZA 1.410(15) . ? C3ZA C4ZA 1.363(16) . ? C3ZA H3ZA 0.9500 . ? C4ZA C5ZA 1.416(16) . ? C4ZA H4ZA 0.9500 . ? C5ZA H5ZA 0.9500 . ? C6ZA C7ZA 1.408(14) . ? C7ZA C8ZA 1.398(15) . ? C7ZA C121 1.405(15) . ? C8ZA C9ZA 1.377(15) . ? C8ZA H8ZA 0.9500 . ? C9ZA H9ZA 0.9500 . ? C101 C111 1.390(16) . ? C101 H101 0.9500 . ? C111 C121 1.361(16) . ? C111 H111 0.9500 . ? C121 H121 0.9500 . ? O20W O20X 1.376(19) . ? O10B O10C 1.22(3) . ? N1Q C5Q 1.341(10) . ? N1Q C1Q 1.348(9) . ? N2Q C6Q 1.327(10) . ? N2Q C10Q 1.328(10) . ? N2Q H2Q 0.8800 . ? C1Q C2Q 1.410(11) . ? C1Q C6Q 1.442(8) . ? C2Q C3Q 1.403(11) . ? C2Q C9Q 1.425(11) . ? C3Q C4Q 1.356(12) . ? C3Q H3Q 0.9500 . ? C4Q C5Q 1.401(12) . ? C4Q H4Q 0.9500 . ? C5Q H5Q 0.9500 . ? C6Q C7Q 1.411(8) . ? C7Q C8Q 1.416(11) . ? C7Q C12Q 1.421(10) . ? C8Q C9Q 1.360(12) . ? C8Q H8Q 0.9500 . ? C9Q H9Q 0.9500 . ? C10Q C11Q 1.394(11) . ? C10Q H10Q 0.9500 . ? C11Q C12Q 1.358(11) . ? C11Q H11Q 0.9500 . ? C12Q H12Q 0.9500 . ? N1QA C5QA 1.339(14) . ? N1QA C1QA 1.348(13) . ? N1QA H1QA 0.8800 . ? N2QA C100 1.335(14) . ? N2QA C6QA 1.351(14) . ? C1QA C2QA 1.393(14) . ? C1QA C6QA 1.449(12) . ? C2QA C3QA 1.401(14) . ? C2QA C9QA 1.406(14) . ? C3QA C4QA 1.360(15) . ? C3QA H3QA 0.9500 . ? C4QA C5QA 1.410(16) . ? C4QA H4QA 0.9500 . ? C5QA H5QA 0.9500 . ? C6QA C7QA 1.406(12) . ? C7QA C8QA 1.401(15) . ? C7QA C120 1.415(13) . ? C8QA C9QA 1.373(15) . ? C8QA H8QA 0.9500 . ? C9QA H9QA 0.9500 . ? C100 C110 1.384(13) . ? C100 H100 0.9500 . ? C110 C120 1.370(14) . ? C110 H110 0.9500 . ? C120 H120 0.9500 . ? N1T C5T 1.328(16) . ? N1T C1T 1.359(14) . ? N1T H1T 0.8800 . ? N2T C10T 1.300(11) . ? N2T C6T 1.426(13) . ? C1T C6T 1.378(15) . ? C1T C2T 1.390(16) . ? C2T C9T 1.363(18) . ? C2T C3T 1.397(18) . ? C3T C4T 1.359(18) . ? C3T H3T 0.9500 . ? C4T C5T 1.391(18) . ? C4T H4T 0.9500 . ? C5T H5T 0.9500 . ? C6T C7T 1.407(14) . ? C7T C12T 1.368(15) . ? C7T C8T 1.523(16) . ? C8T C9T 1.41(2) . ? C8T H8T 0.9500 . ? C9T H9T 0.9500 . ? C10T C11T 1.416(12) . ? C10T H10T 0.9500 . ? C11T C12T 1.370(13) . ? C11T H11T 0.9500 . ? C12T H12T 0.9500 . ? N1TA C5TA 1.325(12) . ? N1TA C1TA 1.336(11) . ? N2TA C102 1.326(15) . ? N2TA C6TA 1.346(14) . ? C1TA C2TA 1.391(13) . ? C1TA C6TA 1.436(13) . ? C2TA C3TA 1.383(13) . ? C2TA C9TA 1.432(14) . ? C3TA C4TA 1.350(13) . ? C3TA H3TA 0.9500 . ? C4TA C5TA 1.414(14) . ? C4TA H4TA 0.9500 . ? C5TA H5TA 0.9500 . ? C6TA C7TA 1.428(13) . ? C7TA C8TA 1.387(14) . ? C7TA C122 1.393(14) . ? C8TA C9TA 1.375(15) . ? C8TA H8TA 0.9500 . ? C9TA H9TA 0.9500 . ? C102 C112 1.393(15) . ? C102 H102 0.9500 . ? C112 C122 1.358(15) . ? C112 H112 0.9500 . ? C122 H122 0.9500 . ? O14W O14A 1.48(4) . ? N1R C5R 1.359(15) . ? N1R C1R 1.399(14) . ? N2R C6R 1.251(18) . ? N2R C10R 1.439(15) . ? N2R H2R 0.8800 . ? C1R C2R 1.335(14) . ? C1R C6R 1.501(16) . ? C2R C3R 1.387(16) . ? C2R C9R 1.443(18) . ? C3R C4R 1.43(2) . ? C3R H3R 0.9500 . ? C4R C5R 1.41(2) . ? C4R H4R 0.9500 . ? C5R H5R 0.9500 . ? C6R C7R 1.395(16) . ? C7R C12R 1.377(17) . ? C7R C8R 1.423(17) . ? C8R C9R 1.334(18) . ? C8R H8R 0.9500 . ? C9R H9R 0.9500 . ? C10R C11R 1.27(2) . ? C10R H10R 0.9500 . ? C11R C12R 1.35(2) . ? C11R H11R 0.9500 . ? C12R H12R 0.9500 . ? N1RA C1RA 1.326(14) . ? N1RA C5RA 1.341(13) . ? N1RA H1RA 0.8800 . ? N2RA C104 1.336(16) . ? N2RA C6RA 1.342(15) . ? C1RA C2RA 1.400(15) . ? C1RA C6RA 1.440(14) . ? C2RA C3RA 1.390(15) . ? C2RA C9RA 1.423(16) . ? C3RA C4RA 1.367(14) . ? C3RA H3RA 0.9500 . ? C4RA C5RA 1.436(15) . ? C4RA H4RA 0.9500 . ? C5RA H5RA 0.9500 . ? C6RA C7RA 1.410(14) . ? C7RA C8RA 1.394(15) . ? C7RA C124 1.414(15) . ? C8RA C9RA 1.363(15) . ? C8RA H8RA 0.9500 . ? C9RA H9RA 0.9500 . ? C104 C114 1.384(16) . ? C104 H104 0.9500 . ? C114 C124 1.353(16) . ? C114 H114 0.9500 . ? C124 H124 0.9500 . ? N1Y C5Y 1.332(10) . ? N1Y C1Y 1.372(10) . ? N1Y H1Y 0.8800 . ? N2Y C10Y 1.308(11) . ? N2Y C6Y 1.353(11) . ? C1Y C2Y 1.382(12) . ? C1Y C6Y 1.456(10) . ? C2Y C9Y 1.368(16) . ? C2Y C3Y 1.433(12) . ? C3Y C4Y 1.363(12) . ? C3Y H3Y 0.9500 . ? C4Y C5Y 1.366(12) . ? C4Y H4Y 0.9500 . ? C5Y H5Y 0.9500 . ? C6Y C7Y 1.410(11) . ? C7Y C8Y 1.434(18) . ? C7Y C12Y 1.469(17) . ? C8Y C9Y 1.360(10) . ? C8Y H8Y 0.9500 . ? C9Y H9Y 0.9500 . ? C10Y C11Y 1.374(13) . ? C10Y H10Y 0.9500 . ? C11Y C12Y 1.355(15) . ? C11Y H11Y 0.9500 . ? C12Y H12Y 0.9500 . ? N1YA C5YA 1.336(15) . ? N1YA C1YA 1.340(14) . ? N2YA C105 1.327(16) . ? N2YA C6YA 1.341(15) . ? N2YA H2YA 0.8800 . ? C1YA C2YA 1.403(15) . ? C1YA C6YA 1.441(14) . ? C2YA C3YA 1.398(15) . ? C2YA C9YA 1.414(14) . ? C3YA C4YA 1.362(15) . ? C3YA H3YA 0.9500 . ? C4YA C5YA 1.413(16) . ? C4YA H4YA 0.9500 . ? C5YA H5YA 0.9500 . ? C6YA C7YA 1.411(14) . ? C7YA C8YA 1.405(15) . ? C7YA C125 1.407(14) . ? C8YA C9YA 1.356(14) . ? C8YA H8YA 0.9500 . ? C9YA H9YA 0.9500 . ? C105 C115 1.392(16) . ? C105 H105 0.9500 . ? C115 C125 1.365(16) . ? C115 H115 0.9500 . ? C125 H125 0.9500 . ? O5WA O5WA 1.23(5) 2_666 ? 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 O1A S1A O3A 113.18(18) . . ? O1A S1A O2A 112.41(18) . . ? O3A S1A O2A 112.2(2) . . ? O1A S1A C3A 107.10(18) . . ? O3A S1A C3A 105.26(17) . . ? O2A S1A C3A 106.00(17) . . ? O2B S1B O3B 113.22(19) . . ? O2B S1B O1B 112.2(2) . . ? O3B S1B O1B 112.39(19) . . ? O2B S1B C3B 106.26(19) . . ? O3B S1B C3B 106.63(17) . . ? O1B S1B C3B 105.50(18) . . ? O2C S1C O1CA 138.8(7) . . ? O2C S1C O1C 117.2(7) . . ? O1CA S1C O1C 32.4(6) . . ? O2C S1C O2CA 63.3(7) . . ? O1CA S1C O2CA 118.6(9) . . ? O1C S1C O2CA 140.2(6) . . ? O2C S1C O3C 109.5(5) . . ? O1CA S1C O3C 78.0(8) . . ? O1C S1C O3C 109.4(6) . . ? O2CA S1C O3C 47.2(5) . . ? O2C S1C O3CA 44.8(5) . . ? O1CA S1C O3CA 108.9(8) . . ? O1C S1C O3CA 78.0(7) . . ? O2CA S1C O3CA 107.1(7) . . ? O3C S1C O3CA 148.1(5) . . ? O2C S1C C3C 108.5(4) . . ? O1CA S1C C3C 109.0(6) . . ? O1C S1C C3C 108.4(5) . . ? O2CA S1C C3C 108.4(4) . . ? O3C S1C C3C 103.0(3) . . ? O3CA S1C C3C 103.8(4) . . ? S1D O3D S1D1 14.6(7) . . ? O3D S1D O2D 111.2(8) . . ? O3D S1D O1D 116.0(7) . . ? O2D S1D O1D 114.1(9) . . ? O3D S1D C3D 102.9(5) . . ? O2D S1D C3D 107.9(7) . . ? O1D S1D C3D 103.5(6) . . ? O1D1 S1D1 O2D1 115.6(14) . . ? O1D1 S1D1 O3D 101.6(11) . . ? O2D1 S1D1 O3D 110.8(11) . . ? O1D1 S1D1 C3D 115.7(11) . . ? O2D1 S1D1 C3D 105.3(10) . . ? O3D S1D1 C3D 107.7(6) . . ? C6B O4B H4B 109.5 . . ? C6D O4D H4D 109.5 . . ? C6A O4A H4A 109.5 . . ? C3A C4A C5A 120.5(4) . . ? C3A C4A H4A1 119.8 . . ? C5A C4A H4A1 119.8 . . ? C2A C1A C6A 118.6(4) . . ? C2A C1A C7D 119.7(4) . . ? C6A C1A C7D 121.5(4) . . ? C3A C2A C1A 120.3(4) . . ? C3A C2A H2A 119.8 . . ? C1A C2A H2A 119.8 . . ? C2C C1C C6C 118.2(4) . . ? C2C C1C C7B 120.6(4) . . ? C6C C1C C7B 121.2(3) . . ? C2A C3A C4A 120.5(4) . . ? C2A C3A S1A 121.4(3) . . ? C4A C3A S1A 118.1(3) . . ? C2B C1B C6B 119.1(3) . . ? C2B C1B C7A 120.2(4) . . ? C6B C1B C7A 120.6(4) . . ? C1B C7A C5A 109.6(3) . . ? C1B C7A H7A1 109.7 . . ? C5A C7A H7A1 109.7 . . ? C1B C7A H7A2 109.7 . . ? C5A C7A H7A2 109.7 . . ? H7A1 C7A H7A2 108.2 . . ? O4A C6A C5A 118.6(4) . . ? O4A C6A C1A 120.2(4) . . ? C5A C6A C1A 121.2(4) . . ? C1B C2B C3B 120.3(4) . . ? C1B C2B H2B 119.9 . . ? C3B C2B H2B 119.9 . . ? C4A C5A C6A 118.6(4) . . ? C4A C5A C7A 119.3(4) . . ? C6A C5A C7A 122.0(3) . . ? C4B C5B C6B 118.2(4) . . ? C4B C5B C7B 120.5(3) . . ? C6B C5B C7B 121.2(4) . . ? C5B C4B C3B 121.0(4) . . ? C5B C4B H4B1 119.5 . . ? C3B C4B H4B1 119.5 . . ? O4C C6C C1C 119.8(4) . . ? O4C C6C C5C 118.8(4) . . ? C1C C6C C5C 121.3(4) . . ? C1C C7B C5B 116.4(3) . . ? C1C C7B H7B1 108.2 . . ? C5B C7B H7B1 108.2 . . ? C1C C7B H7B2 108.2 . . ? C5B C7B H7B2 108.2 . . ? H7B1 C7B H7B2 107.3 . . ? C3C C2C C1C 120.8(4) . . ? C3C C2C H2C 119.6 . . ? C1C C2C H2C 119.6 . . ? C4B C3B C2B 120.4(4) . . ? C4B C3B S1B 121.8(3) . . ? C2B C3B S1B 117.9(3) . . ? C3C C4C C5C 121.2(4) . . ? C3C C4C H4C 119.4 . . ? C5C C4C H4C 119.4 . . ? O4B C6B C1B 117.3(3) . . ? O4B C6B C5B 121.8(4) . . ? C1B C6B C5B 120.9(4) . . ? O4D C6D C5D 119.0(4) . . ? O4D C6D C1D 120.7(4) . . ? C5D C6D C1D 120.2(4) . . ? C4C C5C C6C 118.4(4) . . ? C4C C5C C7C 120.4(4) . . ? C6C C5C C7C 121.2(4) . . ? C4C C3C C2C 120.0(4) . . ? C4C C3C S1C 119.2(3) . . ? C2C C3C S1C 120.6(3) . . ? C2D C1D C6D 119.0(4) . . ? C2D C1D C7C 120.7(4) . . ? C6D C1D C7C 120.2(4) . . ? C1A C7D C5D 114.9(3) . . ? C1A C7D H7D1 108.5 . . ? C5D C7D H7D1 108.5 . . ? C1A C7D H7D2 108.5 . . ? C5D C7D H7D2 108.5 . . ? H7D1 C7D H7D2 107.5 . . ? C4D C5D C6D 118.8(4) . . ? C4D C5D C7D 119.3(4) . . ? C6D C5D C7D 121.8(4) . . ? C5C C7C C1D 114.4(4) . . ? C5C C7C H7C1 108.7 . . ? C1D C7C H7C1 108.7 . . ? C5C C7C H7C2 108.7 . . ? C1D C7C H7C2 108.7 . . ? H7C1 C7C H7C2 107.6 . . ? C1D C2D C3D 120.9(5) . . ? C1D C2D H2D 119.6 . . ? C3D C2D H2D 119.6 . . ? C3D C4D C5D 120.6(5) . . ? C3D C4D H4D1 119.7 . . ? C5D C4D H4D1 119.7 . . ? C4D C3D C2D 120.4(4) . . ? C4D C3D S1D1 126.0(6) . . ? C2D C3D S1D1 113.5(6) . . ? C4D C3D S1D 117.5(4) . . ? C2D C3D S1D 121.8(5) . . ? S1D1 C3D S1D 11.0(6) . . ? C5X N1X C1X 119.4(4) . . ? C10X N2X C6X 120.3(4) . . ? C10X N2X H2X 119.8 . . ? C6X N2X H2X 119.8 . . ? N1X C1X C2X 122.1(3) . . ? N1X C1X C6X 118.6(4) . . ? C2X C1X C6X 119.3(4) . . ? C1X C2X C3X 117.4(4) . . ? C1X C2X C9X 119.6(3) . . ? C3X C2X C9X 123.0(4) . . ? C4X C3X C2X 119.6(4) . . ? C4X C3X H3X 120.2 . . ? C2X C3X H3X 120.2 . . ? C3X C4X C5X 119.4(4) . . ? C3X C4X H4X 120.3 . . ? C5X C4X H4X 120.3 . . ? N1X C5X C4X 122.2(4) . . ? N1X C5X H5X 118.9 . . ? C4X C5X H5X 118.9 . . ? N2X C6X C7X 121.3(4) . . ? N2X C6X C1X 119.0(4) . . ? C7X C6X C1X 119.7(4) . . ? C6X C7X C12X 117.6(4) . . ? C6X C7X C8X 119.4(4) . . ? C12X C7X C8X 123.0(4) . . ? C9X C8X C7X 121.5(4) . . ? C9X C8X H8X 119.3 . . ? C7X C8X H8X 119.3 . . ? C8X C9X C2X 120.4(4) . . ? C8X C9X H9X 119.8 . . ? C2X C9X H9X 119.8 . . ? N2X C10X C11X 122.0(5) . . ? N2X C10X H10X 119.0 . . ? C11X C10X H10X 119.0 . . ? C12X C11X C10X 119.4(4) . . ? C12X C11X H11X 120.3 . . ? C10X C11X H11X 120.3 . . ? C11X C12X C7X 119.5(4) . . ? C11X C12X H12X 120.3 . . ? C7X C12X H12X 120.3 . . ? H1W1 O1W H1W2 112(10) . . ? H2W1 O2W H2W2 102(10) . . ? C5Z N1Z C1Z 117.4(6) . . ? C10Z N2Z C6Z 122.5(5) . . ? C10Z N2Z H2Z 118.8 . . ? C6Z N2Z H2Z 118.8 . . ? N1Z C1Z C2Z 123.6(6) . . ? N1Z C1Z C6Z 117.9(6) . . ? C2Z C1Z C6Z 118.5(6) . . ? C1Z C2Z C3Z 117.9(6) . . ? C1Z C2Z C9Z 120.3(6) . . ? C3Z C2Z C9Z 121.8(7) . . ? C4Z C3Z C2Z 117.8(7) . . ? C4Z C3Z H3Z 121.1 . . ? C2Z C3Z H3Z 121.1 . . ? C3Z C4Z C5Z 120.3(6) . . ? C3Z C4Z H4Z 119.8 . . ? C5Z C4Z H4Z 119.8 . . ? N1Z C5Z C4Z 123.0(6) . . ? N1Z C5Z H5Z 118.5 . . ? C4Z C5Z H5Z 118.5 . . ? N2Z C6Z C7Z 119.0(6) . . ? N2Z C6Z C1Z 119.9(5) . . ? C7Z C6Z C1Z 121.1(6) . . ? C8Z C7Z C6Z 119.1(6) . . ? C8Z C7Z C12Z 122.9(6) . . ? C6Z C7Z C12Z 118.0(6) . . ? C9Z C8Z C7Z 120.7(6) . . ? C9Z C8Z H8Z 119.6 . . ? C7Z C8Z H8Z 119.6 . . ? C8Z C9Z C2Z 120.3(6) . . ? C8Z C9Z H9Z 119.9 . . ? C2Z C9Z H9Z 119.9 . . ? N2Z C10Z C11Z 121.1(7) . . ? N2Z C10Z H10Z 119.5 . . ? C11Z C10Z H10Z 119.5 . . ? C12Z C11Z C10Z 118.6(6) . . ? C12Z C11Z H11Z 120.7 . . ? C10Z C11Z H11Z 120.7 . . ? C11Z C12Z C7Z 120.8(6) . . ? C11Z C12Z H12Z 119.6 . . ? C7Z C12Z H12Z 119.6 . . ? C1ZA N1ZA C5ZA 122.3(17) . . ? C101 N2ZA C6ZA 116.5(17) . . ? C101 N2ZA H2ZA 121.7 . . ? C6ZA N2ZA H2ZA 121.7 . . ? N1ZA C1ZA C2ZA 120.9(15) . . ? N1ZA C1ZA C6ZA 120.0(15) . . ? C2ZA C1ZA C6ZA 118.7(14) . . ? C3ZA C2ZA C1ZA 117.2(14) . . ? C3ZA C2ZA C9ZA 122.1(16) . . ? C1ZA C2ZA C9ZA 120.5(15) . . ? C4ZA C3ZA C2ZA 120.9(17) . . ? C4ZA C3ZA H3ZA 119.6 . . ? C2ZA C3ZA H3ZA 119.6 . . ? C3ZA C4ZA C5ZA 119.1(17) . . ? C3ZA C4ZA H4ZA 120.4 . . ? C5ZA C4ZA H4ZA 120.4 . . ? N1ZA C5ZA C4ZA 119.1(17) . . ? N1ZA C5ZA H5ZA 120.4 . . ? C4ZA C5ZA H5ZA 120.4 . . ? N2ZA C6ZA C7ZA 122.4(14) . . ? N2ZA C6ZA C1ZA 118.5(15) . . ? C7ZA C6ZA C1ZA 119.1(14) . . ? C8ZA C7ZA C121 121.8(16) . . ? C8ZA C7ZA C6ZA 121.1(15) . . ? C121 C7ZA C6ZA 117.1(14) . . ? C9ZA C8ZA C7ZA 119.6(16) . . ? C9ZA C8ZA H8ZA 120.2 . . ? C7ZA C8ZA H8ZA 120.2 . . ? C8ZA C9ZA C2ZA 120.8(16) . . ? C8ZA C9ZA H9ZA 119.6 . . ? C2ZA C9ZA H9ZA 119.6 . . ? N2ZA C101 C111 123(2) . . ? N2ZA C101 H101 118.5 . . ? C111 C101 H101 118.5 . . ? C121 C111 C101 116.8(18) . . ? C121 C111 H111 121.6 . . ? C101 C111 H111 121.6 . . ? C111 C121 C7ZA 120.5(17) . . ? C111 C121 H121 119.8 . . ? C7ZA C121 H121 119.8 . . ? C5Q N1Q C1Q 118.3(7) . . ? C6Q N2Q C10Q 120.2(8) . . ? C6Q N2Q H2Q 119.9 . . ? C10Q N2Q H2Q 119.9 . . ? N1Q C1Q C2Q 123.1(7) . . ? N1Q C1Q C6Q 118.3(7) . . ? C2Q C1Q C6Q 118.5(7) . . ? C3Q C2Q C1Q 117.2(9) . . ? C3Q C2Q C9Q 122.2(9) . . ? C1Q C2Q C9Q 120.6(8) . . ? C4Q C3Q C2Q 119.4(10) . . ? C4Q C3Q H3Q 120.3 . . ? C2Q C3Q H3Q 120.3 . . ? C3Q C4Q C5Q 120.4(9) . . ? C3Q C4Q H4Q 119.8 . . ? C5Q C4Q H4Q 119.8 . . ? N1Q C5Q C4Q 121.6(9) . . ? N1Q C5Q H5Q 119.2 . . ? C4Q C5Q H5Q 119.2 . . ? N2Q C6Q C7Q 122.8(6) . . ? N2Q C6Q C1Q 118.1(6) . . ? C7Q C6Q C1Q 119.1(6) . . ? C6Q C7Q C8Q 120.8(7) . . ? C6Q C7Q C12Q 116.1(7) . . ? C8Q C7Q C12Q 123.1(8) . . ? C9Q C8Q C7Q 120.3(9) . . ? C9Q C8Q H8Q 119.9 . . ? C7Q C8Q H8Q 119.9 . . ? C8Q C9Q C2Q 120.7(8) . . ? C8Q C9Q H9Q 119.6 . . ? C2Q C9Q H9Q 119.6 . . ? N2Q C10Q C11Q 120.9(8) . . ? N2Q C10Q H10Q 119.6 . . ? C11Q C10Q H10Q 119.6 . . ? C12Q C11Q C10Q 120.3(8) . . ? C12Q C11Q H11Q 119.8 . . ? C10Q C11Q H11Q 119.8 . . ? C11Q C12Q C7Q 119.5(8) . . ? C11Q C12Q H12Q 120.3 . . ? C7Q C12Q H12Q 120.3 . . ? C5QA N1QA C1QA 122.5(15) . . ? C5QA N1QA H1QA 118.7 . . ? C1QA N1QA H1QA 118.7 . . ? C100 N2QA C6QA 116.6(13) . . ? N1QA C1QA C2QA 120.5(11) . . ? N1QA C1QA C6QA 120.5(12) . . ? C2QA C1QA C6QA 119.0(12) . . ? C1QA C2QA C3QA 117.2(12) . . ? C1QA C2QA C9QA 120.9(13) . . ? C3QA C2QA C9QA 121.9(15) . . ? C4QA C3QA C2QA 121.7(15) . . ? C4QA C3QA H3QA 119.1 . . ? C2QA C3QA H3QA 119.1 . . ? C3QA C4QA C5QA 118.6(14) . . ? C3QA C4QA H4QA 120.7 . . ? C5QA C4QA H4QA 120.7 . . ? N1QA C5QA C4QA 119.3(16) . . ? N1QA C5QA H5QA 120.3 . . ? C4QA C5QA H5QA 120.3 . . ? N2QA C6QA C7QA 125.2(11) . . ? N2QA C6QA C1QA 116.0(11) . . ? C7QA C6QA C1QA 118.8(10) . . ? C8QA C7QA C6QA 119.8(11) . . ? C8QA C7QA C120 124.5(12) . . ? C6QA C7QA C120 115.6(11) . . ? C9QA C8QA C7QA 121.4(14) . . ? C9QA C8QA H8QA 119.3 . . ? C7QA C8QA H8QA 119.3 . . ? C8QA C9QA C2QA 119.6(13) . . ? C8QA C9QA H9QA 120.2 . . ? C2QA C9QA H9QA 120.2 . . ? N2QA C100 C110 123.0(13) . . ? N2QA C100 H100 118.5 . . ? C110 C100 H100 118.5 . . ? C120 C110 C100 120.2(13) . . ? C120 C110 H110 119.9 . . ? C100 C110 H110 119.9 . . ? C110 C120 C7QA 119.4(13) . . ? C110 C120 H120 120.3 . . ? C7QA C120 H120 120.3 . . ? C5T N1T C1T 114.0(10) . . ? C5T N1T H1T 123.0 . . ? C1T N1T H1T 123.0 . . ? C10T N2T C6T 121.7(8) . . ? N1T C1T C6T 119.7(10) . . ? N1T C1T C2T 125.6(11) . . ? C6T C1T C2T 114.6(10) . . ? C9T C2T C1T 123.8(12) . . ? C9T C2T C3T 118.8(13) . . ? C1T C2T C3T 117.3(11) . . ? C4T C3T C2T 118.7(10) . . ? C4T C3T H3T 120.7 . . ? C2T C3T H3T 120.7 . . ? C3T C4T C5T 119.2(11) . . ? C3T C4T H4T 120.4 . . ? C5T C4T H4T 120.4 . . ? N1T C5T C4T 125.3(12) . . ? N1T C5T H5T 117.4 . . ? C4T C5T H5T 117.4 . . ? C1T C6T C7T 127.7(10) . . ? C1T C6T N2T 118.8(9) . . ? C7T C6T N2T 113.5(10) . . ? C12T C7T C6T 121.8(11) . . ? C12T C7T C8T 123.1(10) . . ? C6T C7T C8T 115.1(11) . . ? C9T C8T C7T 115.5(10) . . ? C9T C8T H8T 122.3 . . ? C7T C8T H8T 122.3 . . ? C2T C9T C8T 123.2(12) . . ? C2T C9T H9T 118.4 . . ? C8T C9T H9T 118.4 . . ? N2T C10T C11T 126.5(9) . . ? N2T C10T H10T 116.7 . . ? C11T C10T H10T 116.7 . . ? C12T C11T C10T 111.4(9) . . ? C12T C11T H11T 124.3 . . ? C10T C11T H11T 124.3 . . ? C7T C12T C11T 124.9(9) . . ? C7T C12T H12T 117.5 . . ? C11T C12T H12T 117.5 . . ? C5TA N1TA C1TA 122.8(12) . . ? C102 N2TA C6TA 116.7(14) . . ? N1TA C1TA C2TA 121.6(11) . . ? N1TA C1TA C6TA 120.6(12) . . ? C2TA C1TA C6TA 117.7(11) . . ? C3TA C2TA C1TA 115.8(10) . . ? C3TA C2TA C9TA 120.8(13) . . ? C1TA C2TA C9TA 123.4(13) . . ? C4TA C3TA C2TA 122.5(13) . . ? C4TA C3TA H3TA 118.8 . . ? C2TA C3TA H3TA 118.8 . . ? C3TA C4TA C5TA 119.2(13) . . ? C3TA C4TA H4TA 120.4 . . ? C5TA C4TA H4TA 120.4 . . ? N1TA C5TA C4TA 118.0(11) . . ? N1TA C5TA H5TA 121.0 . . ? C4TA C5TA H5TA 121.0 . . ? N2TA C6TA C7TA 125.8(13) . . ? N2TA C6TA C1TA 115.5(13) . . ? C7TA C6TA C1TA 118.5(13) . . ? C8TA C7TA C122 124.4(14) . . ? C8TA C7TA C6TA 121.1(14) . . ? C122 C7TA C6TA 114.1(13) . . ? C9TA C8TA C7TA 121.5(15) . . ? C9TA C8TA H8TA 119.3 . . ? C7TA C8TA H8TA 119.3 . . ? C8TA C9TA C2TA 117.3(15) . . ? C8TA C9TA H9TA 121.3 . . ? C2TA C9TA H9TA 121.3 . . ? N2TA C102 C112 121.8(17) . . ? N2TA C102 H102 119.1 . . ? C112 C102 H102 119.1 . . ? C122 C112 C102 120.9(17) . . ? C122 C112 H112 119.6 . . ? C102 C112 H112 119.6 . . ? C112 C122 C7TA 120.3(15) . . ? C112 C122 H122 119.9 . . ? C7TA C122 H122 119.9 . . ? C5R N1R C1R 120.0(12) . . ? C6R N2R C10R 110.6(13) . . ? C6R N2R H2R 124.7 . . ? C10R N2R H2R 124.7 . . ? C2R C1R N1R 122.6(11) . . ? C2R C1R C6R 122.2(11) . . ? N1R C1R C6R 115.2(11) . . ? C1R C2R C3R 121.2(13) . . ? C1R C2R C9R 120.1(12) . . ? C3R C2R C9R 118.6(12) . . ? C2R C3R C4R 115.8(13) . . ? C2R C3R H3R 122.1 . . ? C4R C3R H3R 122.1 . . ? C5R C4R C3R 122.6(13) . . ? C5R C4R H4R 118.7 . . ? C3R C4R H4R 118.7 . . ? N1R C5R C4R 117.0(14) . . ? N1R C5R H5R 121.5 . . ? C4R C5R H5R 121.5 . . ? N2R C6R C7R 127.3(13) . . ? N2R C6R C1R 117.6(12) . . ? C7R C6R C1R 115.0(11) . . ? C12R C7R C6R 117.8(13) . . ? C12R C7R C8R 121.4(13) . . ? C6R C7R C8R 120.7(11) . . ? C9R C8R C7R 122.7(12) . . ? C9R C8R H8R 118.7 . . ? C7R C8R H8R 118.7 . . ? C8R C9R C2R 119.0(11) . . ? C8R C9R H9R 120.5 . . ? C2R C9R H9R 120.5 . . ? C11R C10R N2R 126.9(14) . . ? C11R C10R H10R 116.5 . . ? N2R C10R H10R 116.5 . . ? C10R C11R C12R 119.7(12) . . ? C10R C11R H11R 120.1 . . ? C12R C11R H11R 120.1 . . ? C11R C12R C7R 117.2(14) . . ? C11R C12R H12R 121.4 . . ? C7R C12R H12R 121.4 . . ? C1RA N1RA C5RA 125.3(14) . . ? C1RA N1RA H1RA 117.3 . . ? C5RA N1RA H1RA 117.3 . . ? C104 N2RA C6RA 117.6(16) . . ? N1RA C1RA C2RA 120.9(15) . . ? N1RA C1RA C6RA 121.7(15) . . ? C2RA C1RA C6RA 117.3(13) . . ? C3RA C2RA C1RA 115.0(15) . . ? C3RA C2RA C9RA 120.9(18) . . ? C1RA C2RA C9RA 121.6(16) . . ? C4RA C3RA C2RA 122.8(15) . . ? C4RA C3RA H3RA 118.6 . . ? C2RA C3RA H3RA 118.6 . . ? C3RA C4RA C5RA 119.3(14) . . ? C3RA C4RA H4RA 120.4 . . ? C5RA C4RA H4RA 120.4 . . ? N1RA C5RA C4RA 113.8(13) . . ? N1RA C5RA H5RA 123.1 . . ? C4RA C5RA H5RA 123.1 . . ? N2RA C6RA C7RA 123.6(15) . . ? N2RA C6RA C1RA 117.4(16) . . ? C7RA C6RA C1RA 118.8(14) . . ? C8RA C7RA C6RA 121.8(15) . . ? C8RA C7RA C124 121.2(15) . . ? C6RA C7RA C124 117.0(14) . . ? C9RA C8RA C7RA 119.7(16) . . ? C9RA C8RA H8RA 120.1 . . ? C7RA C8RA H8RA 120.1 . . ? C8RA C9RA C2RA 119.3(17) . . ? C8RA C9RA H9RA 120.3 . . ? C2RA C9RA H9RA 120.3 . . ? N2RA C104 C114 122.2(18) . . ? N2RA C104 H104 118.9 . . ? C114 C104 H104 118.9 . . ? C124 C114 C104 121.2(18) . . ? C124 C114 H114 119.4 . . ? C104 C114 H114 119.4 . . ? C114 C124 C7RA 118.2(17) . . ? C114 C124 H124 120.9 . . ? C7RA C124 H124 120.9 . . ? C5Y N1Y C1Y 120.4(8) . . ? C5Y N1Y H1Y 119.8 . . ? C1Y N1Y H1Y 119.8 . . ? C10Y N2Y C6Y 117.2(8) . . ? N1Y C1Y C2Y 121.7(8) . . ? N1Y C1Y C6Y 117.8(8) . . ? C2Y C1Y C6Y 120.5(8) . . ? C9Y C2Y C1Y 120.0(10) . . ? C9Y C2Y C3Y 123.4(9) . . ? C1Y C2Y C3Y 116.6(9) . . ? C4Y C3Y C2Y 119.6(9) . . ? C4Y C3Y H3Y 120.2 . . ? C2Y C3Y H3Y 120.2 . . ? C3Y C4Y C5Y 120.8(8) . . ? C3Y C4Y H4Y 119.6 . . ? C5Y C4Y H4Y 119.6 . . ? N1Y C5Y C4Y 120.9(8) . . ? N1Y C5Y H5Y 119.6 . . ? C4Y C5Y H5Y 119.6 . . ? N2Y C6Y C7Y 123.7(9) . . ? N2Y C6Y C1Y 117.7(7) . . ? C7Y C6Y C1Y 118.7(9) . . ? C6Y C7Y C8Y 117.4(11) . . ? C6Y C7Y C12Y 115.8(11) . . ? C8Y C7Y C12Y 126.2(11) . . ? C9Y C8Y C7Y 121.9(8) . . ? C9Y C8Y H8Y 119.0 . . ? C7Y C8Y H8Y 119.0 . . ? C8Y C9Y C2Y 121.5(8) . . ? C8Y C9Y H9Y 119.3 . . ? C2Y C9Y H9Y 119.3 . . ? N2Y C10Y C11Y 125.1(9) . . ? N2Y C10Y H10Y 117.5 . . ? C11Y C10Y H10Y 117.5 . . ? C12Y C11Y C10Y 120.2(10) . . ? C12Y C11Y H11Y 119.9 . . ? C10Y C11Y H11Y 119.9 . . ? C11Y C12Y C7Y 117.8(11) . . ? C11Y C12Y H12Y 121.1 . . ? C7Y C12Y H12Y 121.1 . . ? C5YA N1YA C1YA 120.4(16) . . ? C105 N2YA C6YA 119(2) . . ? C105 N2YA H2YA 120.5 . . ? C6YA N2YA H2YA 120.5 . . ? N1YA C1YA C2YA 121.8(14) . . ? N1YA C1YA C6YA 120.1(15) . . ? C2YA C1YA C6YA 117.9(14) . . ? C3YA C2YA C1YA 118.0(14) . . ? C3YA C2YA C9YA 121.9(16) . . ? C1YA C2YA C9YA 119.2(14) . . ? C4YA C3YA C2YA 119.0(16) . . ? C4YA C3YA H3YA 120.5 . . ? C2YA C3YA H3YA 120.5 . . ? C3YA C4YA C5YA 120.5(17) . . ? C3YA C4YA H4YA 119.8 . . ? C5YA C4YA H4YA 119.8 . . ? N1YA C5YA C4YA 119.9(16) . . ? N1YA C5YA H5YA 120.0 . . ? C4YA C5YA H5YA 120.0 . . ? N2YA C6YA C7YA 122.5(16) . . ? N2YA C6YA C1YA 117.1(17) . . ? C7YA C6YA C1YA 120.0(15) . . ? C8YA C7YA C125 122.6(18) . . ? C8YA C7YA C6YA 120.0(15) . . ? C125 C7YA C6YA 117.0(15) . . ? C9YA C8YA C7YA 119.2(15) . . ? C9YA C8YA H8YA 120.4 . . ? C7YA C8YA H8YA 120.4 . . ? C8YA C9YA C2YA 122.9(14) . . ? C8YA C9YA H9YA 118.5 . . ? C2YA C9YA H9YA 118.5 . . ? N2YA C105 C115 122(2) . . ? N2YA C105 H105 119.2 . . ? C115 C105 H105 119.2 . . ? C125 C115 C105 120.0(19) . . ? C125 C115 H115 120.0 . . ? C105 C115 H115 120.0 . . ? C115 C125 C7YA 119.1(17) . . ? C115 C125 H125 120.4 . . ? C7YA C125 H125 120.4 . . ? 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 S1D1 O3D S1D O2D -174(3) . . . . ? S1D1 O3D S1D O1D 54(2) . . . . ? S1D1 O3D S1D C3D -58(2) . . . . ? S1D O3D S1D1 O1D1 -132(3) . . . . ? S1D O3D S1D1 O2D1 -8(2) . . . . ? S1D O3D S1D1 C3D 106(3) . . . . ? C6A C1A C2A C3A 0.2(6) . . . . ? C7D C1A C2A C3A 176.7(3) . . . . ? C1A C2A C3A C4A 2.6(6) . . . . ? C1A C2A C3A S1A -176.1(3) . . . . ? C5A C4A C3A C2A -1.5(5) . . . . ? C5A C4A C3A S1A 177.2(3) . . . . ? O1A S1A C3A C2A -2.1(4) . . . . ? O3A S1A C3A C2A 118.6(3) . . . . ? O2A S1A C3A C2A -122.3(3) . . . . ? O1A S1A C3A C4A 179.2(3) . . . . ? O3A S1A C3A C4A -60.1(3) . . . . ? O2A S1A C3A C4A 59.0(3) . . . . ? C2B C1B C7A C5A 86.9(4) . . . . ? C6B C1B C7A C5A -89.6(4) . . . . ? C2A C1A C6A O4A 174.7(3) . . . . ? C7D C1A C6A O4A -1.8(6) . . . . ? C2A C1A C6A C5A -4.0(6) . . . . ? C7D C1A C6A C5A 179.5(4) . . . . ? C6B C1B C2B C3B 0.6(5) . . . . ? C7A C1B C2B C3B -175.9(3) . . . . ? C3A C4A C5A C6A -2.2(5) . . . . ? C3A C4A C5A C7A 174.4(3) . . . . ? O4A C6A C5A C4A -173.7(3) . . . . ? C1A C6A C5A C4A 5.0(6) . . . . ? O4A C6A C5A C7A 9.8(5) . . . . ? C1A C6A C5A C7A -171.5(3) . . . . ? C1B C7A C5A C4A -78.9(4) . . . . ? C1B C7A C5A C6A 97.6(4) . . . . ? C6B C5B C4B C3B -1.0(5) . . . . ? C7B C5B C4B C3B -178.3(3) . . . . ? C2C C1C C6C O4C 176.0(3) . . . . ? C7B C1C C6C O4C -1.2(5) . . . . ? C2C C1C C6C C5C -2.2(6) . . . . ? C7B C1C C6C C5C -179.4(4) . . . . ? C2C C1C C7B C5B 102.1(4) . . . . ? C6C C1C C7B C5B -80.8(5) . . . . ? C4B C5B C7B C1C -95.8(4) . . . . ? C6B C5B C7B C1C 87.0(4) . . . . ? C6C C1C C2C C3C 0.7(6) . . . . ? C7B C1C C2C C3C 178.0(4) . . . . ? C5B C4B C3B C2B -2.0(5) . . . . ? C5B C4B C3B S1B 179.3(3) . . . . ? C1B C2B C3B C4B 2.2(5) . . . . ? C1B C2B C3B S1B -179.1(3) . . . . ? O2B S1B C3B C4B -13.9(4) . . . . ? O3B S1B C3B C4B -135.0(3) . . . . ? O1B S1B C3B C4B 105.3(3) . . . . ? O2B S1B C3B C2B 167.4(3) . . . . ? O3B S1B C3B C2B 46.3(3) . . . . ? O1B S1B C3B C2B -73.3(3) . . . . ? C2B C1B C6B O4B 173.5(3) . . . . ? C7A C1B C6B O4B -10.0(5) . . . . ? C2B C1B C6B C5B -3.7(5) . . . . ? C7A C1B C6B C5B 172.9(3) . . . . ? C4B C5B C6B O4B -173.2(3) . . . . ? C7B C5B C6B O4B 4.1(5) . . . . ? C4B C5B C6B C1B 3.8(5) . . . . ? C7B C5B C6B C1B -178.9(3) . . . . ? C3C C4C C5C C6C -0.8(6) . . . . ? C3C C4C C5C C7C -178.9(4) . . . . ? O4C C6C C5C C4C -176.0(3) . . . . ? C1C C6C C5C C4C 2.3(6) . . . . ? O4C C6C C5C C7C 2.1(6) . . . . ? C1C C6C C5C C7C -179.6(4) . . . . ? C5C C4C C3C C2C -0.7(6) . . . . ? C5C C4C C3C S1C 174.2(3) . . . . ? C1C C2C C3C C4C 0.7(6) . . . . ? C1C C2C C3C S1C -174.1(3) . . . . ? O2C S1C C3C C4C 40.6(6) . . . . ? O1CA S1C C3C C4C -156.9(9) . . . . ? O1C S1C C3C C4C 168.8(7) . . . . ? O2CA S1C C3C C4C -26.6(8) . . . . ? O3C S1C C3C C4C -75.4(5) . . . . ? O3CA S1C C3C C4C 87.1(6) . . . . ? O2C S1C C3C C2C -144.5(6) . . . . ? O1CA S1C C3C C2C 17.9(10) . . . . ? O1C S1C C3C C2C -16.3(7) . . . . ? O2CA S1C C3C C2C 148.3(7) . . . . ? O3C S1C C3C C2C 99.5(5) . . . . ? O3CA S1C C3C C2C -98.0(6) . . . . ? O4D C6D C1D C2D 174.8(4) . . . . ? C5D C6D C1D C2D -1.7(6) . . . . ? O4D C6D C1D C7C -1.5(6) . . . . ? C5D C6D C1D C7C -178.0(4) . . . . ? C2A C1A C7D C5D 89.5(5) . . . . ? C6A C1A C7D C5D -94.0(5) . . . . ? O4D C6D C5D C4D -173.8(4) . . . . ? C1D C6D C5D C4D 2.8(6) . . . . ? O4D C6D C5D C7D 2.6(6) . . . . ? C1D C6D C5D C7D 179.2(4) . . . . ? C1A C7D C5D C4D -111.9(4) . . . . ? C1A C7D C5D C6D 71.7(5) . . . . ? C4C C5C C7C C1D -94.6(5) . . . . ? C6C C5C C7C C1D 87.3(5) . . . . ? C2D C1D C7C C5C 102.7(5) . . . . ? C6D C1D C7C C5C -81.0(5) . . . . ? C6D C1D C2D C3D -0.9(7) . . . . ? C7C C1D C2D C3D 175.4(4) . . . . ? C6D C5D C4D C3D -1.3(6) . . . . ? C7D C5D C4D C3D -177.8(4) . . . . ? C5D C4D C3D C2D -1.3(7) . . . . ? C5D C4D C3D S1D1 -178.7(6) . . . . ? C5D C4D C3D S1D 173.2(4) . . . . ? C1D C2D C3D C4D 2.5(7) . . . . ? C1D C2D C3D S1D1 -179.9(5) . . . . ? C1D C2D C3D S1D -171.8(4) . . . . ? O1D1 S1D1 C3D C4D 130.0(10) . . . . ? O2D1 S1D1 C3D C4D 1.1(14) . . . . ? O3D S1D1 C3D C4D -117.2(7) . . . . ? O1D1 S1D1 C3D C2D -47.5(12) . . . . ? O2D1 S1D1 C3D C2D -176.4(12) . . . . ? O3D S1D1 C3D C2D 65.4(9) . . . . ? O1D1 S1D1 C3D S1D 172(4) . . . . ? O2D1 S1D1 C3D S1D 43(3) . . . . ? O3D S1D1 C3D S1D -76(3) . . . . ? O3D S1D C3D C4D -129.8(5) . . . . ? O2D S1D C3D C4D -12.1(9) . . . . ? O1D S1D C3D C4D 109.1(7) . . . . ? O3D S1D C3D C2D 44.6(6) . . . . ? O2D S1D C3D C2D 162.3(8) . . . . ? O1D S1D C3D C2D -76.5(8) . . . . ? O3D S1D C3D S1D1 88(3) . . . . ? O2D S1D C3D S1D1 -155(3) . . . . ? O1D S1D C3D S1D1 -34(3) . . . . ? C5X N1X C1X C2X 0.4(6) . . . . ? C5X N1X C1X C6X -179.1(3) . . . . ? N1X C1X C2X C3X -1.0(5) . . . . ? C6X C1X C2X C3X 178.5(3) . . . . ? N1X C1X C2X C9X 179.3(3) . . . . ? C6X C1X C2X C9X -1.2(5) . . . . ? C1X C2X C3X C4X 0.6(5) . . . . ? C9X C2X C3X C4X -179.7(4) . . . . ? C2X C3X C4X C5X 0.4(6) . . . . ? C1X N1X C5X C4X 0.6(6) . . . . ? C3X C4X C5X N1X -1.1(6) . . . . ? C10X N2X C6X C7X 0.3(6) . . . . ? C10X N2X C6X C1X 179.4(4) . . . . ? N1X C1X C6X N2X 0.5(5) . . . . ? C2X C1X C6X N2X -179.1(3) . . . . ? N1X C1X C6X C7X 179.6(3) . . . . ? C2X C1X C6X C7X 0.1(5) . . . . ? N2X C6X C7X C12X 0.4(5) . . . . ? C1X C6X C7X C12X -178.8(3) . . . . ? N2X C6X C7X C8X -179.7(4) . . . . ? C1X C6X C7X C8X 1.2(5) . . . . ? C6X C7X C8X C9X -1.4(6) . . . . ? C12X C7X C8X C9X 178.6(4) . . . . ? C7X C8X C9X C2X 0.3(6) . . . . ? C1X C2X C9X C8X 1.1(6) . . . . ? C3X C2X C9X C8X -178.6(4) . . . . ? C6X N2X C10X C11X -0.8(7) . . . . ? N2X C10X C11X C12X 0.7(7) . . . . ? C10X C11X C12X C7X -0.1(6) . . . . ? C6X C7X C12X C11X -0.5(6) . . . . ? C8X C7X C12X C11X 179.6(4) . . . . ? C5Z N1Z C1Z C2Z 0.9(11) . . . . ? C5Z N1Z C1Z C6Z -178.5(7) . . . . ? N1Z C1Z C2Z C3Z 0.8(11) . . . . ? C6Z C1Z C2Z C3Z -179.9(7) . . . . ? N1Z C1Z C2Z C9Z 179.5(7) . . . . ? C6Z C1Z C2Z C9Z -1.1(11) . . . . ? C1Z C2Z C3Z C4Z -1.3(10) . . . . ? C9Z C2Z C3Z C4Z -180.0(7) . . . . ? C2Z C3Z C4Z C5Z 0.2(10) . . . . ? C1Z N1Z C5Z C4Z -2.0(12) . . . . ? C3Z C4Z C5Z N1Z 1.5(12) . . . . ? C10Z N2Z C6Z C7Z -0.8(11) . . . . ? C10Z N2Z C6Z C1Z 179.2(7) . . . . ? N1Z C1Z C6Z N2Z 0.5(11) . . . . ? C2Z C1Z C6Z N2Z -178.9(7) . . . . ? N1Z C1Z C6Z C7Z -179.5(8) . . . . ? C2Z C1Z C6Z C7Z 1.1(12) . . . . ? N2Z C6Z C7Z C8Z -179.8(8) . . . . ? C1Z C6Z C7Z C8Z 0.2(13) . . . . ? N2Z C6Z C7Z C12Z 2.1(12) . . . . ? C1Z C6Z C7Z C12Z -177.9(8) . . . . ? C6Z C7Z C8Z C9Z -1.6(12) . . . . ? C12Z C7Z C8Z C9Z 176.5(8) . . . . ? C7Z C8Z C9Z C2Z 1.5(11) . . . . ? C1Z C2Z C9Z C8Z -0.2(10) . . . . ? C3Z C2Z C9Z C8Z 178.5(6) . . . . ? C6Z N2Z C10Z C11Z -0.4(11) . . . . ? N2Z C10Z C11Z C12Z 0.3(13) . . . . ? C10Z C11Z C12Z C7Z 1.0(13) . . . . ? C8Z C7Z C12Z C11Z 179.8(9) . . . . ? C6Z C7Z C12Z C11Z -2.2(13) . . . . ? C5ZA N1ZA C1ZA C2ZA -9(6) . . . . ? C5ZA N1ZA C1ZA C6ZA 179(3) . . . . ? N1ZA C1ZA C2ZA C3ZA 5(6) . . . . ? C6ZA C1ZA C2ZA C3ZA 178(4) . . . . ? N1ZA C1ZA C2ZA C9ZA -170(4) . . . . ? C6ZA C1ZA C2ZA C9ZA 3(6) . . . . ? C1ZA C2ZA C3ZA C4ZA 0(7) . . . . ? C9ZA C2ZA C3ZA C4ZA 175(5) . . . . ? C2ZA C3ZA C4ZA C5ZA -2(8) . . . . ? C1ZA N1ZA C5ZA C4ZA 6(5) . . . . ? C3ZA C4ZA C5ZA N1ZA -1(6) . . . . ? C101 N2ZA C6ZA C7ZA -8(6) . . . . ? C101 N2ZA C6ZA C1ZA 171(4) . . . . ? N1ZA C1ZA C6ZA N2ZA -6(6) . . . . ? C2ZA C1ZA C6ZA N2ZA -179(4) . . . . ? N1ZA C1ZA C6ZA C7ZA 173(4) . . . . ? C2ZA C1ZA C6ZA C7ZA 0(6) . . . . ? N2ZA C6ZA C7ZA C8ZA 178(4) . . . . ? C1ZA C6ZA C7ZA C8ZA -1(7) . . . . ? N2ZA C6ZA C7ZA C121 -4(7) . . . . ? C1ZA C6ZA C7ZA C121 177(4) . . . . ? C121 C7ZA C8ZA C9ZA -179(4) . . . . ? C6ZA C7ZA C8ZA C9ZA -1(6) . . . . ? C7ZA C8ZA C9ZA C2ZA 4(5) . . . . ? C3ZA C2ZA C9ZA C8ZA 180(4) . . . . ? C1ZA C2ZA C9ZA C8ZA -5(6) . . . . ? C6ZA N2ZA C101 C111 22(7) . . . . ? N2ZA C101 C111 C121 -23(7) . . . . ? C101 C111 C121 C7ZA 9(7) . . . . ? C8ZA C7ZA C121 C111 -179(4) . . . . ? C6ZA C7ZA C121 C111 3(6) . . . . ? C5Q N1Q C1Q C2Q -1.6(19) . . . . ? C5Q N1Q C1Q C6Q -180.0(10) . . . . ? N1Q C1Q C2Q C3Q 1(3) . . . . ? C6Q C1Q C2Q C3Q 180(2) . . . . ? N1Q C1Q C2Q C9Q -176.6(13) . . . . ? C6Q C1Q C2Q C9Q 2(2) . . . . ? C1Q C2Q C3Q C4Q -1(4) . . . . ? C9Q C2Q C3Q C4Q 177(2) . . . . ? C2Q C3Q C4Q C5Q 2(4) . . . . ? C1Q N1Q C5Q C4Q 2.0(19) . . . . ? C3Q C4Q C5Q N1Q -2(3) . . . . ? C10Q N2Q C6Q C7Q -4(2) . . . . ? C10Q N2Q C6Q C1Q 177.8(12) . . . . ? N1Q C1Q C6Q N2Q -4.8(16) . . . . ? C2Q C1Q C6Q N2Q 176.8(15) . . . . ? N1Q C1Q C6Q C7Q 176.5(9) . . . . ? C2Q C1Q C6Q C7Q -1.9(16) . . . . ? N2Q C6Q C7Q C8Q -177(2) . . . . ? C1Q C6Q C7Q C8Q 1(2) . . . . ? N2Q C6Q C7Q C12Q 3.3(15) . . . . ? C1Q C6Q C7Q C12Q -178.1(9) . . . . ? C6Q C7Q C8Q C9Q -1(4) . . . . ? C12Q C7Q C8Q C9Q 179(2) . . . . ? C7Q C8Q C9Q C2Q 1(4) . . . . ? C3Q C2Q C9Q C8Q -179(3) . . . . ? C1Q C2Q C9Q C8Q -1(3) . . . . ? C6Q N2Q C10Q C11Q 2(2) . . . . ? N2Q C10Q C11Q C12Q -0.9(18) . . . . ? C10Q C11Q C12Q C7Q 0.8(19) . . . . ? C6Q C7Q C12Q C11Q -1.8(16) . . . . ? C8Q C7Q C12Q C11Q 179(2) . . . . ? C5QA N1QA C1QA C2QA 0(6) . . . . ? C5QA N1QA C1QA C6QA -178(4) . . . . ? N1QA C1QA C2QA C3QA 1(4) . . . . ? C6QA C1QA C2QA C3QA 179(2) . . . . ? N1QA C1QA C2QA C9QA -178(3) . . . . ? C6QA C1QA C2QA C9QA 1(4) . . . . ? C1QA C2QA C3QA C4QA -3(5) . . . . ? C9QA C2QA C3QA C4QA 176(3) . . . . ? C2QA C3QA C4QA C5QA 4(6) . . . . ? C1QA N1QA C5QA C4QA 1(8) . . . . ? C3QA C4QA C5QA N1QA -3(7) . . . . ? C100 N2QA C6QA C7QA 0(6) . . . . ? C100 N2QA C6QA C1QA -178(3) . . . . ? N1QA C1QA C6QA N2QA -1(5) . . . . ? C2QA C1QA C6QA N2QA -180(4) . . . . ? N1QA C1QA C6QA C7QA -179(3) . . . . ? C2QA C1QA C6QA C7QA 2(3) . . . . ? N2QA C6QA C7QA C8QA -178(4) . . . . ? C1QA C6QA C7QA C8QA 0(3) . . . . ? N2QA C6QA C7QA C120 0(4) . . . . ? C1QA C6QA C7QA C120 178(2) . . . . ? C6QA C7QA C8QA C9QA -6(4) . . . . ? C120 C7QA C8QA C9QA 177(2) . . . . ? C7QA C8QA C9QA C2QA 9(4) . . . . ? C1QA C2QA C9QA C8QA -6(4) . . . . ? C3QA C2QA C9QA C8QA 175(3) . . . . ? C6QA N2QA C100 C110 1(6) . . . . ? N2QA C100 C110 C120 -1(4) . . . . ? C100 C110 C120 C7QA 1(3) . . . . ? C8QA C7QA C120 C110 177(2) . . . . ? C6QA C7QA C120 C110 0(3) . . . . ? C5T N1T C1T C6T 176.3(14) . . . . ? C5T N1T C1T C2T 0(2) . . . . ? N1T C1T C2T C9T -180.0(15) . . . . ? C6T C1T C2T C9T 3(2) . . . . ? N1T C1T C2T C3T -1(2) . . . . ? C6T C1T C2T C3T -177.3(12) . . . . ? C9T C2T C3T C4T 179.8(14) . . . . ? C1T C2T C3T C4T 0.4(19) . . . . ? C2T C3T C4T C5T 0.6(19) . . . . ? C1T N1T C5T C4T 1(2) . . . . ? C3T C4T C5T N1T -2(2) . . . . ? N1T C1T C6T C7T -179.9(12) . . . . ? C2T C1T C6T C7T -3(2) . . . . ? N1T C1T C6T N2T 0.2(19) . . . . ? C2T C1T C6T N2T 177.0(11) . . . . ? C10T N2T C6T C1T -177.6(11) . . . . ? C10T N2T C6T C7T 2.6(15) . . . . ? C1T C6T C7T C12T 179.9(13) . . . . ? N2T C6T C7T C12T -0.3(18) . . . . ? C1T C6T C7T C8T 1(2) . . . . ? N2T C6T C7T C8T -178.9(11) . . . . ? C12T C7T C8T C9T -178.1(15) . . . . ? C6T C7T C8T C9T 1(2) . . . . ? C1T C2T C9T C8T -2(3) . . . . ? C3T C2T C9T C8T 178.8(16) . . . . ? C7T C8T C9T C2T 0(3) . . . . ? C6T N2T C10T C11T -3.8(14) . . . . ? N2T C10T C11T C12T 2.2(12) . . . . ? C6T C7T C12T C11T -1.1(19) . . . . ? C8T C7T C12T C11T 177.5(12) . . . . ? C10T C11T C12T C7T 0.2(13) . . . . ? C5TA N1TA C1TA C2TA -3(2) . . . . ? C5TA N1TA C1TA C6TA 179.0(14) . . . . ? N1TA C1TA C2TA C3TA 0.0(18) . . . . ? C6TA C1TA C2TA C3TA 178.2(13) . . . . ? N1TA C1TA C2TA C9TA -179.8(17) . . . . ? C6TA C1TA C2TA C9TA -2(2) . . . . ? C1TA C2TA C3TA C4TA 2(2) . . . . ? C9TA C2TA C3TA C4TA -177.8(18) . . . . ? C2TA C3TA C4TA C5TA -2(2) . . . . ? C1TA N1TA C5TA C4TA 3(2) . . . . ? C3TA C4TA C5TA N1TA -1(2) . . . . ? C102 N2TA C6TA C7TA -5(3) . . . . ? C102 N2TA C6TA C1TA 179.4(18) . . . . ? N1TA C1TA C6TA N2TA -5(2) . . . . ? C2TA C1TA C6TA N2TA 177.0(15) . . . . ? N1TA C1TA C6TA C7TA 179.4(15) . . . . ? C2TA C1TA C6TA C7TA 1(2) . . . . ? N2TA C6TA C7TA C8TA -171(2) . . . . ? C1TA C6TA C7TA C8TA 4(3) . . . . ? N2TA C6TA C7TA C122 1(3) . . . . ? C1TA C6TA C7TA C122 176.5(19) . . . . ? C122 C7TA C8TA C9TA 179(3) . . . . ? C6TA C7TA C8TA C9TA -9(4) . . . . ? C7TA C8TA C9TA C2TA 8(4) . . . . ? C3TA C2TA C9TA C8TA 177(2) . . . . ? C1TA C2TA C9TA C8TA -3(3) . . . . ? C6TA N2TA C102 C112 3(4) . . . . ? N2TA C102 C112 C122 2(5) . . . . ? C102 C112 C122 C7TA -6(5) . . . . ? C8TA C7TA C122 C112 177(3) . . . . ? C6TA C7TA C122 C112 5(4) . . . . ? C5R N1R C1R C2R -4(5) . . . . ? C5R N1R C1R C6R 174(3) . . . . ? N1R C1R C2R C3R 0(6) . . . . ? C6R C1R C2R C3R -177(3) . . . . ? N1R C1R C2R C9R 178(3) . . . . ? C6R C1R C2R C9R 1(5) . . . . ? C1R C2R C3R C4R -2(4) . . . . ? C9R C2R C3R C4R -180(2) . . . . ? C2R C3R C4R C5R 8(4) . . . . ? C1R N1R C5R C4R 9(4) . . . . ? C3R C4R C5R N1R -11(4) . . . . ? C10R N2R C6R C7R 1(4) . . . . ? C10R N2R C6R C1R 178(3) . . . . ? C2R C1R C6R N2R -177(3) . . . . ? N1R C1R C6R N2R 5(5) . . . . ? C2R C1R C6R C7R -1(5) . . . . ? N1R C1R C6R C7R -178(3) . . . . ? N2R C6R C7R C12R 3(4) . . . . ? C1R C6R C7R C12R -174(3) . . . . ? N2R C6R C7R C8R 179(3) . . . . ? C1R C6R C7R C8R 3(4) . . . . ? C12R C7R C8R C9R 170(2) . . . . ? C6R C7R C8R C9R -6(3) . . . . ? C7R C8R C9R C2R 6(3) . . . . ? C1R C2R C9R C8R -3(4) . . . . ? C3R C2R C9R C8R 174(3) . . . . ? C6R N2R C10R C11R -2(2) . . . . ? N2R C10R C11R C12R -1.4(19) . . . . ? C10R C11R C12R C7R 5.9(19) . . . . ? C6R C7R C12R C11R -7(2) . . . . ? C8R C7R C12R C11R 176.9(14) . . . . ? C5RA N1RA C1RA C2RA 8(5) . . . . ? C5RA N1RA C1RA C6RA -175(4) . . . . ? N1RA C1RA C2RA C3RA 5(6) . . . . ? C6RA C1RA C2RA C3RA -172(5) . . . . ? N1RA C1RA C2RA C9RA 168(4) . . . . ? C6RA C1RA C2RA C9RA -10(7) . . . . ? C1RA C2RA C3RA C4RA -6(5) . . . . ? C9RA C2RA C3RA C4RA -168(3) . . . . ? C2RA C3RA C4RA C5RA -6(4) . . . . ? C1RA N1RA C5RA C4RA -19(3) . . . . ? C3RA C4RA C5RA N1RA 18(2) . . . . ? C104 N2RA C6RA C7RA -1(10) . . . . ? C104 N2RA C6RA C1RA 174(5) . . . . ? N1RA C1RA C6RA N2RA 8(9) . . . . ? C2RA C1RA C6RA N2RA -175(6) . . . . ? N1RA C1RA C6RA C7RA -176(5) . . . . ? C2RA C1RA C6RA C7RA 1(9) . . . . ? N2RA C6RA C7RA C8RA 178(6) . . . . ? C1RA C6RA C7RA C8RA 3(10) . . . . ? N2RA C6RA C7RA C124 -2(10) . . . . ? C1RA C6RA C7RA C124 -177(6) . . . . ? C6RA C7RA C8RA C9RA 2(8) . . . . ? C124 C7RA C8RA C9RA -178(5) . . . . ? C7RA C8RA C9RA C2RA -11(6) . . . . ? C3RA C2RA C9RA C8RA 176(4) . . . . ? C1RA C2RA C9RA C8RA 15(7) . . . . ? C6RA N2RA C104 C114 1(8) . . . . ? N2RA C104 C114 C124 3(7) . . . . ? C104 C114 C124 C7RA -6(7) . . . . ? C8RA C7RA C124 C114 -174(5) . . . . ? C6RA C7RA C124 C114 6(8) . . . . ? C5Y N1Y C1Y C2Y 2(3) . . . . ? C5Y N1Y C1Y C6Y 179.7(19) . . . . ? N1Y C1Y C2Y C9Y 177.2(19) . . . . ? C6Y C1Y C2Y C9Y 0(3) . . . . ? N1Y C1Y C2Y C3Y -2(3) . . . . ? C6Y C1Y C2Y C3Y -180(2) . . . . ? C9Y C2Y C3Y C4Y -178.5(17) . . . . ? C1Y C2Y C3Y C4Y 1(3) . . . . ? C2Y C3Y C4Y C5Y 0(2) . . . . ? C1Y N1Y C5Y C4Y -1(3) . . . . ? C3Y C4Y C5Y N1Y 0(3) . . . . ? C10Y N2Y C6Y C7Y -3(3) . . . . ? C10Y N2Y C6Y C1Y 176(2) . . . . ? N1Y C1Y C6Y N2Y 5(3) . . . . ? C2Y C1Y C6Y N2Y -178(2) . . . . ? N1Y C1Y C6Y C7Y -176(2) . . . . ? C2Y C1Y C6Y C7Y 1(3) . . . . ? N2Y C6Y C7Y C8Y 176(2) . . . . ? C1Y C6Y C7Y C8Y -3(3) . . . . ? N2Y C6Y C7Y C12Y 4(4) . . . . ? C1Y C6Y C7Y C12Y -174(3) . . . . ? C6Y C7Y C8Y C9Y 3(2) . . . . ? C12Y C7Y C8Y C9Y 174(3) . . . . ? C7Y C8Y C9Y C2Y -1.9(18) . . . . ? C1Y C2Y C9Y C8Y 1(3) . . . . ? C3Y C2Y C9Y C8Y 179.7(14) . . . . ? C6Y N2Y C10Y C11Y 1(3) . . . . ? N2Y C10Y C11Y C12Y -1(4) . . . . ? C10Y C11Y C12Y C7Y 3(5) . . . . ? C6Y C7Y C12Y C11Y -4(5) . . . . ? C8Y C7Y C12Y C11Y -175(3) . . . . ? C5YA N1YA C1YA C2YA 2(8) . . . . ? C5YA N1YA C1YA C6YA 177(5) . . . . ? N1YA C1YA C2YA C3YA -7(7) . . . . ? C6YA C1YA C2YA C3YA 178(5) . . . . ? N1YA C1YA C2YA C9YA -176(5) . . . . ? C6YA C1YA C2YA C9YA 9(7) . . . . ? C1YA C2YA C3YA C4YA 6(6) . . . . ? C9YA C2YA C3YA C4YA 175(4) . . . . ? C2YA C3YA C4YA C5YA -1(7) . . . . ? C1YA N1YA C5YA C4YA 3(7) . . . . ? C3YA C4YA C5YA N1YA -4(7) . . . . ? C105 N2YA C6YA C7YA -7(9) . . . . ? C105 N2YA C6YA C1YA 167(7) . . . . ? N1YA C1YA C6YA N2YA 1(8) . . . . ? C2YA C1YA C6YA N2YA 176(5) . . . . ? N1YA C1YA C6YA C7YA 175(6) . . . . ? C2YA C1YA C6YA C7YA -10(8) . . . . ? N2YA C6YA C7YA C8YA 178(5) . . . . ? C1YA C6YA C7YA C8YA 5(8) . . . . ? N2YA C6YA C7YA C125 5(8) . . . . ? C1YA C6YA C7YA C125 -168(6) . . . . ? C125 C7YA C8YA C9YA 175(4) . . . . ? C6YA C7YA C8YA C9YA 2(7) . . . . ? C7YA C8YA C9YA C2YA -3(4) . . . . ? C3YA C2YA C9YA C8YA -171(3) . . . . ? C1YA C2YA C9YA C8YA -2(5) . . . . ? C6YA N2YA C105 C115 8(12) . . . . ? N2YA C105 C115 C125 -8(12) . . . . ? C105 C115 C125 C7YA 6(9) . . . . ? C8YA C7YA C125 C115 -177(5) . . . . ? C6YA C7YA C125 C115 -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 O4B H4B O4C 0.84 1.70 2.538(4) 177.2 . O4D H4D O4C 0.84 1.63 2.455(4) 165.2 . O4A H4A O4D 0.84 1.74 2.564(5) 166.5 . N2X H2X O9WA 0.88 1.81 2.626(13) 152.9 2_666 O1W H1W1 O2A 0.85(2) 1.95(5) 2.739(6) 155(10) 2_666 O1W H1W2 O1B 0.84(2) 2.08(3) 2.906(6) 166(10) 2_666 O2W H2W1 O3C 0.83(2) 1.96(5) 2.718(10) 152(10) 1_565 O2W H2W2 O3W 0.83(2) 1.92(4) 2.709(9) 160(11) 2_566 N2Z H2Z O18W 0.88 1.81 2.669(7) 163.1 . N2ZA H2ZA O18A 0.88 2.03 2.84(4) 152.1 . N2Q H2Q O20X 0.88 1.80 2.62(2) 152.7 . N2Q H2Q O20W 0.88 2.11 2.904(13) 149.5 . N1QA H1QA O19A 0.88 1.95 2.73(3) 146.6 . N1T H1T O16W 0.88 2.37 3.234(14) 168.9 . N2R H2R O12W 0.88 1.92 2.798(15) 175.2 . N1RA H1RA O12A 0.88 2.21 3.08(3) 168.4 . N1Y H1Y O11W 0.88 1.89 2.711(9) 154.7 . N2YA H2YA O11A 0.88 1.92 2.66(3) 140.9 . _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 24.73 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.833 _refine_diff_density_min -0.445 _refine_diff_density_rms 0.081 # Attachment '- complex_4.cif' data_phe_al _database_code_depnum_ccdc_archive 'CCDC 787977' #TrackingRef '- complex_4.cif' # start Validation Reply Form _vrf_PLAT430_I ; PROBLEM: Short Inter D...A Contact O21A .. O21A .. 2.28 Ang. RESPONSE: This is water molecule with partial occupancy ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H20 O16 S4)4-,(C12 H10 N2)2+, 3(C12 H9 N2)1+, (Al 6(H2 O))3+, 18(H2 O)' _chemical_formula_sum 'C104 H111 Al N8 O56.95 S8' _chemical_formula_weight 2667.72 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9590(3) _cell_length_b 17.5000(5) _cell_length_c 24.0040(7) _cell_angle_alpha 71.799(2) _cell_angle_beta 85.778(2) _cell_angle_gamma 71.8040(10) _cell_volume 5668.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21458 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 24.71 _exptl_crystal_description needle _exptl_crystal_colour yellowish _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2775 _exptl_absorpt_coefficient_mu 0.274 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaApexII _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19281 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0746 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 24.71 _reflns_number_total 19281 _reflns_number_gt 13377 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Some of the water molecules were refined with partial occupancy. It was not possible to locate hydrogen atoms of disordered water molecules. 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^ > 2\s(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^)+(0.0702P)^2^+24.9656P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19281 _refine_ls_number_parameters 1777 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1247 _refine_ls_R_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.1909 _refine_ls_wR_factor_gt 0.1715 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.008 _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 S1C S 0.54298(9) 0.67123(8) 0.44313(6) 0.0200(3) Uani 1 1 d . . . S1A1 S -0.32157(8) 1.39381(8) 0.17357(5) 0.0172(3) Uani 1 1 d . . . S1C1 S 0.02938(9) 1.14236(8) 0.44927(6) 0.0198(3) Uani 1 1 d . . . S1D1 S 0.19809(9) 1.38105(8) 0.16766(6) 0.0202(3) Uani 1 1 d . . . S1B1 S -0.41083(9) 1.04940(8) 0.38218(6) 0.0187(3) Uani 1 1 d . . . S1A S 0.18141(9) 0.89735(8) 0.15409(6) 0.0246(3) Uani 1 1 d . . . S1D S 0.69345(10) 0.89477(9) 0.14211(7) 0.0305(3) Uani 1 1 d . . . S1B S 0.09062(9) 0.55268(8) 0.38004(6) 0.0224(3) Uani 1 1 d . . . Al1 Al 0.23682(11) 1.25063(10) 0.49213(7) 0.0243(4) Uani 1 1 d . . . O3A1 O -0.4041(2) 1.3709(2) 0.20073(15) 0.0215(8) Uani 1 1 d . . . O1C1 O 0.0997(2) 0.9397(2) 0.28676(15) 0.0195(8) Uani 1 1 d . . . H1C1 H 0.1341 0.9545 0.2588 0.029 Uiso 1 1 calc R . . O1C O 0.6070(2) 0.4489(2) 0.29528(14) 0.0186(8) Uani 1 1 d . . . H1C H 0.6424 0.4603 0.2671 0.028 Uiso 1 1 calc R . . O6W O 0.2483(3) 1.1554(2) 0.46892(17) 0.0248(8) Uani 1 1 d D . . H6W1 H 0.207(3) 1.131(4) 0.478(3) 0.037 Uiso 1 1 d D . . H6W2 H 0.275(4) 1.151(4) 0.4378(16) 0.037 Uiso 1 1 d D . . O4C O 0.6153(2) 0.6181(2) 0.48913(15) 0.0212(8) Uani 1 1 d . . . O4C1 O 0.1083(2) 1.0939(2) 0.49179(14) 0.0207(8) Uani 1 1 d . . . O1A O 0.4432(2) 0.5877(2) 0.11596(15) 0.0198(8) Uani 1 1 d . . . H1A H 0.4217 0.5466 0.1254 0.030 Uiso 1 1 calc R . . O5W O 0.2274(3) 1.3449(2) 0.51642(19) 0.0295(9) Uani 1 1 d . . . H5W1 H 0.283(5) 1.358(4) 0.514(3) 0.044 Uiso 1 1 d . . . H5W2 H 0.208(5) 1.340(4) 0.548(3) 0.044 Uiso 1 1 d . . . O3C O 0.5637(2) 0.7493(2) 0.40939(15) 0.0228(8) Uani 1 1 d . . . O1B1 O -0.0758(2) 0.9924(2) 0.23688(14) 0.0214(8) Uani 1 1 d . . . H1B1 H -0.0251 0.9713 0.2567 0.032 Uiso 1 1 calc R . . O2A1 O -0.2653(2) 1.4074(2) 0.21441(14) 0.0186(8) Uani 1 1 d . . . O1A1 O -0.0659(2) 1.0959(2) 0.11673(15) 0.0187(8) Uani 1 1 d . . . H1A1 H -0.0878 1.0550 0.1250 0.028 Uiso 1 1 calc R . . O4A1 O -0.3445(2) 1.4630(2) 0.11926(14) 0.0201(8) Uani 1 1 d . . . O1D O 0.5806(2) 0.5874(2) 0.18842(14) 0.0196(8) Uani 1 1 d . . . H1D H 0.5534 0.5872 0.1591 0.029 Uiso 1 1 calc R . . O2C O 0.4491(2) 0.6861(2) 0.46654(15) 0.0265(9) Uani 1 1 d . . . O2C1 O -0.0608(2) 1.1433(2) 0.47520(16) 0.0276(9) Uani 1 1 d . . . O3A O 0.0945(3) 0.8802(3) 0.17562(18) 0.0339(10) Uani 1 1 d . . . O2D1 O 0.2971(2) 1.3536(2) 0.15176(16) 0.0263(9) Uani 1 1 d . . . O3C1 O 0.0362(3) 1.2266(2) 0.41802(16) 0.0269(9) Uani 1 1 d . . . O1D1 O 0.0786(2) 1.0840(2) 0.18513(15) 0.0195(8) Uani 1 1 d . . . H1D1 H 0.0445 1.0915 0.1564 0.029 Uiso 1 1 calc R . . O4W O 0.3318(3) 1.1821(2) 0.54930(16) 0.0251(9) Uani 1 1 d . . . H4W1 H 0.361(5) 1.199(4) 0.564(3) 0.038 Uiso 1 1 d . . . O3B1 O -0.4192(2) 1.1324(2) 0.38909(16) 0.0265(9) Uani 1 1 d . . . O1B O 0.4341(2) 0.4946(2) 0.24374(14) 0.0210(8) Uani 1 1 d . . . H1B H 0.4842 0.4764 0.2640 0.032 Uiso 1 1 calc R . . O2B1 O -0.4894(2) 1.0545(2) 0.34837(16) 0.0276(9) Uani 1 1 d . . . O3W O 0.3247(3) 1.2812(3) 0.43725(19) 0.0286(9) Uani 1 1 d . . . H3W1 H 0.310(4) 1.301(4) 0.397(3) 0.043 Uiso 1 1 d . . . H3W2 H 0.368(5) 1.284(4) 0.447(3) 0.043 Uiso 1 1 d . . . O1W O 0.1477(3) 1.2220(3) 0.5492(2) 0.0382(11) Uani 1 1 d D . . H1W1 H 0.099(3) 1.219(5) 0.540(3) 0.057 Uiso 1 1 d D . . O4B O 0.0619(2) 0.4775(2) 0.38702(17) 0.0307(9) Uani 1 1 d . . . O4B1 O -0.3947(3) 0.9832(2) 0.43784(15) 0.0268(9) Uani 1 1 d . . . O4D1 O 0.1408(3) 1.4525(2) 0.12282(16) 0.0303(9) Uani 1 1 d . . . O2A O 0.2292(2) 0.9126(2) 0.19846(16) 0.0259(9) Uani 1 1 d . . . O3B O 0.1087(3) 0.5620(3) 0.43502(17) 0.0327(9) Uani 1 1 d . . . O4D O 0.7092(3) 0.9244(2) 0.07956(17) 0.0335(10) Uani 1 1 d . . . O2D O 0.7755(3) 0.8751(2) 0.17835(17) 0.0329(9) Uani 1 1 d . . . O3D1 O 0.1912(2) 1.3923(2) 0.22571(15) 0.0249(8) Uani 1 1 d . . . O4A O 0.1715(3) 0.9622(2) 0.09860(16) 0.0368(10) Uani 1 1 d . . . O2W O 0.1398(3) 1.3137(3) 0.4354(2) 0.0409(12) Uani 1 1 d . . . H2W1 H 0.104(5) 1.288(5) 0.424(3) 0.061 Uiso 1 1 d . . . H2W2 H 0.136(5) 1.360(5) 0.428(3) 0.061 Uiso 1 1 d . . . O2B O 0.0220(3) 0.6268(2) 0.34200(18) 0.0360(10) Uani 1 1 d . . . C2C C 0.5010(3) 0.5577(3) 0.4009(2) 0.0182(11) Uani 1 1 d . . . H2C H 0.4545 0.5553 0.4300 0.022 Uiso 1 1 calc R . . C4B C 0.2839(3) 0.5018(3) 0.3711(2) 0.0182(11) Uani 1 1 d . . . H4B H 0.2871 0.4876 0.4126 0.022 Uiso 1 1 calc R . . C4C C 0.6177(3) 0.6193(3) 0.3502(2) 0.0174(11) Uani 1 1 d . . . H4C H 0.6507 0.6593 0.3450 0.021 Uiso 1 1 calc R . . C2B1 C -0.3176(3) 1.0560(3) 0.2795(2) 0.0169(11) Uani 1 1 d . . . H2B1 H -0.3781 1.0839 0.2611 0.020 Uiso 1 1 calc R . . C6B C 0.3594(3) 0.5082(3) 0.2788(2) 0.0169(11) Uani 1 1 d . . . C4D1 C 0.0904(3) 1.3009(3) 0.1330(2) 0.0183(11) Uani 1 1 d . . . H4D1 H 0.0646 1.3531 0.1034 0.022 Uiso 1 1 calc R . . C3C1 C 0.0456(4) 1.0878(3) 0.3967(2) 0.0186(11) Uani 1 1 d . . . O3D O 0.6107(3) 0.9536(3) 0.1591(2) 0.0405(11) Uani 1 1 d . . . C5B1 C -0.1396(3) 0.9706(3) 0.3351(2) 0.0175(11) Uani 1 1 d . . . C4A1 C -0.2742(3) 1.2313(3) 0.1695(2) 0.0168(11) Uani 1 1 d . . . H4A1 H -0.3326 1.2303 0.1877 0.020 Uiso 1 1 calc R . . C6D1 C 0.1014(3) 1.1549(3) 0.1790(2) 0.0171(11) Uani 1 1 d . . . C5B C 0.3670(3) 0.4855(3) 0.3399(2) 0.0189(11) Uani 1 1 d . . . C7B1 C -0.0439(3) 0.9246(3) 0.3656(2) 0.0160(10) Uani 1 1 d . . . H7B1 H -0.0088 0.8806 0.3474 0.019 Uiso 1 1 calc R . . H7B2 H -0.0526 0.8960 0.4073 0.019 Uiso 1 1 calc R . . C3B1 C -0.3094(3) 1.0279(3) 0.3404(2) 0.0170(11) Uani 1 1 d . . . C2A1 C -0.1641(3) 1.3074(3) 0.1279(2) 0.0173(11) Uani 1 1 d . . . H2A1 H -0.1471 1.3579 0.1180 0.021 Uiso 1 1 calc R . . C1C C 0.5183(3) 0.5043(3) 0.3660(2) 0.0173(11) Uani 1 1 d . . . C5C C 0.6376(3) 0.5678(3) 0.3141(2) 0.0168(11) Uani 1 1 d . . . C2D C 0.6984(4) 0.7306(3) 0.2045(2) 0.0229(12) Uani 1 1 d . . . H2D H 0.7411 0.7322 0.2312 0.027 Uiso 1 1 calc R . . C2A C 0.3434(4) 0.8039(3) 0.1169(2) 0.0216(12) Uani 1 1 d . . . H2A H 0.3600 0.8548 0.1044 0.026 Uiso 1 1 calc R . . C3B C 0.1968(3) 0.5386(3) 0.3420(2) 0.0202(11) Uani 1 1 d . . . C7D C 0.5012(3) 0.7293(3) 0.0828(2) 0.0208(11) Uani 1 1 d . . . H7D1 H 0.5273 0.6789 0.0694 0.025 Uiso 1 1 calc R . . H7D2 H 0.4931 0.7799 0.0481 0.025 Uiso 1 1 calc R . . C6C1 C 0.0836(3) 0.9928(3) 0.3205(2) 0.0176(11) Uani 1 1 d . . . C3D1 C 0.1561(3) 1.2947(3) 0.1735(2) 0.0177(11) Uani 1 1 d . . . C1D1 C 0.1675(3) 1.1482(3) 0.2205(2) 0.0168(11) Uani 1 1 d . . . C2C1 C -0.0041(3) 1.0323(3) 0.4006(2) 0.0204(11) Uani 1 1 d . . . H2C1 H -0.0504 1.0266 0.4295 0.024 Uiso 1 1 calc R . . C6B1 C -0.1498(3) 1.0016(3) 0.2735(2) 0.0167(11) Uani 1 1 d . . . C7D1 C -0.0081(3) 1.2392(3) 0.0894(2) 0.0185(11) Uani 1 1 d . . . H7D3 H 0.0172 1.1925 0.0721 0.022 Uiso 1 1 calc R . . H7D4 H -0.0162 1.2931 0.0576 0.022 Uiso 1 1 calc R . . C6D C 0.6067(3) 0.6580(3) 0.1752(2) 0.0174(11) Uani 1 1 d . . . C3C C 0.5519(3) 0.6140(3) 0.3930(2) 0.0180(11) Uani 1 1 d . . . C6C C 0.5889(3) 0.5087(3) 0.3242(2) 0.0157(10) Uani 1 1 d . . . C7C C 0.7096(3) 0.5803(3) 0.2664(2) 0.0179(11) Uani 1 1 d . . . H7C1 H 0.7653 0.5847 0.2835 0.021 Uiso 1 1 calc R . . H7C2 H 0.7304 0.5301 0.2524 0.021 Uiso 1 1 calc R . . C6A C 0.3785(3) 0.6556(3) 0.1279(2) 0.0175(11) Uani 1 1 d . . . C1C1 C 0.0139(3) 0.9842(3) 0.3618(2) 0.0171(11) Uani 1 1 d . . . C4C1 C 0.1124(3) 1.0980(3) 0.3542(2) 0.0186(11) Uani 1 1 d . . . H4C1 H 0.1447 1.1378 0.3516 0.022 Uiso 1 1 calc R . . C5D1 C 0.0620(3) 1.2314(3) 0.1351(2) 0.0188(11) Uani 1 1 d . . . C3A C 0.2580(4) 0.8029(3) 0.1429(2) 0.0217(12) Uani 1 1 d . . . C7B C 0.4614(3) 0.4440(3) 0.3727(2) 0.0185(11) Uani 1 1 d . . . H7B3 H 0.4505 0.4203 0.4149 0.022 Uiso 1 1 calc R . . H7B4 H 0.4984 0.3966 0.3583 0.022 Uiso 1 1 calc R . . C2D1 C 0.1948(3) 1.2180(3) 0.2171(2) 0.0186(11) Uani 1 1 d . . . H2D1 H 0.2401 1.2138 0.2445 0.022 Uiso 1 1 calc R . . C4B1 C -0.2211(3) 0.9850(3) 0.3680(2) 0.0168(11) Uani 1 1 d . . . H4B1 H -0.2161 0.9654 0.4096 0.020 Uiso 1 1 calc R . . C6A1 C -0.1303(3) 1.1631(3) 0.1302(2) 0.0162(11) Uani 1 1 d . . . C7A C 0.2664(4) 0.5734(3) 0.1831(2) 0.0212(11) Uani 1 1 d . . . H7A1 H 0.2014 0.5832 0.1701 0.025 Uiso 1 1 calc R . . H7A2 H 0.3088 0.5275 0.1690 0.025 Uiso 1 1 calc R . . C5A1 C -0.2150(3) 1.1581(3) 0.1583(2) 0.0161(11) Uani 1 1 d . . . C7C1 C 0.2059(3) 1.0650(3) 0.2691(2) 0.0200(11) Uani 1 1 d . . . H7C3 H 0.2247 1.0178 0.2519 0.024 Uiso 1 1 calc R . . H7C4 H 0.2625 1.0656 0.2876 0.024 Uiso 1 1 calc R . . C3D C 0.6639(4) 0.8004(3) 0.1556(2) 0.0266(12) Uani 1 1 d . . . C1B1 C -0.2387(3) 1.0441(3) 0.2453(2) 0.0175(11) Uani 1 1 d . . . C1A1 C -0.1041(3) 1.2366(3) 0.1157(2) 0.0140(10) Uani 1 1 d . . . C4D C 0.6012(4) 0.7982(3) 0.1169(2) 0.0247(12) Uani 1 1 d . . . H4D H 0.5786 0.8458 0.0833 0.030 Uiso 1 1 calc R . . C7A1 C -0.2449(4) 1.0790(3) 0.1794(2) 0.0196(11) Uani 1 1 d . . . H7A3 H -0.3104 1.0922 0.1658 0.024 Uiso 1 1 calc R . . H7A4 H -0.2039 1.0359 0.1623 0.024 Uiso 1 1 calc R . . C5D C 0.5710(4) 0.7290(3) 0.1257(2) 0.0202(11) Uani 1 1 d . . . C5C1 C 0.1327(3) 1.0508(3) 0.3155(2) 0.0176(11) Uani 1 1 d . . . C1D C 0.6712(4) 0.6583(3) 0.2148(2) 0.0206(11) Uani 1 1 d . . . C2B C 0.1912(3) 0.5610(3) 0.2813(2) 0.0207(11) Uani 1 1 d . . . H2B H 0.1314 0.5864 0.2617 0.025 Uiso 1 1 calc R . . C3A1 C -0.2496(3) 1.3045(3) 0.1550(2) 0.0173(11) Uani 1 1 d . . . C1B C 0.2721(3) 0.5467(3) 0.2487(2) 0.0199(11) Uani 1 1 d . . . C5A C 0.2939(3) 0.6534(3) 0.1561(2) 0.0210(11) Uani 1 1 d . . . C4A C 0.2338(4) 0.7289(3) 0.1631(2) 0.0219(12) Uani 1 1 d . . . H4A H 0.1756 0.7293 0.1819 0.026 Uiso 1 1 calc R . . C1A C 0.4055(4) 0.7294(3) 0.1091(2) 0.0209(11) Uani 1 1 d . . . N1R N -0.4267(3) 1.3171(3) 0.03977(18) 0.0230(10) Uani 1 1 d . . . N2R N -0.2831(3) 1.3779(3) -0.01416(18) 0.0208(10) Uani 1 1 d . . . H2R H -0.3360 1.4112 -0.0053 0.025 Uiso 1 1 calc R . . C12R C -0.1176(4) 1.2749(3) -0.0415(2) 0.0236(12) Uani 1 1 d . . . H12R H -0.0601 1.2395 -0.0510 0.028 Uiso 1 1 calc R . . C6R C -0.2730(4) 1.2943(3) -0.0013(2) 0.0190(11) Uani 1 1 d . . . C7R C -0.1887(4) 1.2406(3) -0.0151(2) 0.0219(12) Uani 1 1 d . . . C8R C -0.1789(4) 1.1524(3) -0.0021(2) 0.0240(12) Uani 1 1 d . . . H8R H -0.1224 1.1159 -0.0117 0.029 Uiso 1 1 calc R . . C10R C -0.2163(4) 1.4113(3) -0.0396(2) 0.0244(12) Uani 1 1 d . . . H10R H -0.2266 1.4702 -0.0481 0.029 Uiso 1 1 calc R . . C2R C -0.3344(4) 1.1746(3) 0.0385(2) 0.0226(12) Uani 1 1 d . . . C3R C -0.4071(4) 1.1436(4) 0.0667(2) 0.0249(12) Uani 1 1 d . . . H3R H -0.4023 1.0856 0.0751 0.030 Uiso 1 1 calc R . . C1R C -0.3476(4) 1.2619(3) 0.0260(2) 0.0206(11) Uani 1 1 d . . . C11R C -0.1311(4) 1.3606(4) -0.0539(2) 0.0261(12) Uani 1 1 d . . . H11R H -0.0832 1.3845 -0.0719 0.031 Uiso 1 1 calc R . . C9R C -0.2475(4) 1.1206(3) 0.0234(2) 0.0245(12) Uani 1 1 d . . . H9R H -0.2391 1.0620 0.0316 0.029 Uiso 1 1 calc R . . C4R C -0.4854(4) 1.1987(4) 0.0818(2) 0.0280(13) Uani 1 1 d . . . H4R H -0.5349 1.1790 0.1020 0.034 Uiso 1 1 calc R . . C5R C -0.4919(4) 1.2836(4) 0.0676(2) 0.0261(12) Uani 1 1 d . . . H5R H -0.5470 1.3202 0.0785 0.031 Uiso 1 1 calc R . . N2Y N 0.9168(3) 0.3130(3) 0.30563(18) 0.0203(10) Uani 1 1 d . . . H2Y H 0.9447 0.3508 0.3048 0.024 Uiso 1 1 calc R . . N1Y N 0.8681(3) 0.4131(3) 0.3776(2) 0.0276(11) Uani 1 1 d . . . C7Y C 0.8018(4) 0.2460(3) 0.3454(2) 0.0196(11) Uani 1 1 d . . . C12Y C 0.8314(4) 0.1967(3) 0.3069(2) 0.0222(12) Uani 1 1 d . . . H12Y H 0.8009 0.1564 0.3070 0.027 Uiso 1 1 calc R . . C2Y C 0.7480(4) 0.3467(3) 0.4210(2) 0.0232(12) Uani 1 1 d . . . C6Y C 0.8466(3) 0.3050(3) 0.3433(2) 0.0184(11) Uani 1 1 d . . . C3Y C 0.7239(4) 0.3980(3) 0.4583(2) 0.0258(12) Uani 1 1 d . . . H3Y H 0.6748 0.3938 0.4855 0.031 Uiso 1 1 calc R . . C5Y C 0.8431(4) 0.4600(4) 0.4139(3) 0.0349(15) Uani 1 1 d . . . H5Y H 0.8753 0.4997 0.4119 0.042 Uiso 1 1 calc R . . C9Y C 0.7032(4) 0.2848(3) 0.4224(2) 0.0256(12) Uani 1 1 d . . . H9Y H 0.6547 0.2776 0.4496 0.031 Uiso 1 1 calc R . . C8Y C 0.7273(4) 0.2367(3) 0.3866(2) 0.0238(12) Uani 1 1 d . . . H8Y H 0.6957 0.1967 0.3883 0.029 Uiso 1 1 calc R . . C1Y C 0.8208(3) 0.3570(3) 0.3820(2) 0.0194(11) Uani 1 1 d . . . C11Y C 0.9034(4) 0.2062(3) 0.2695(2) 0.0221(12) Uani 1 1 d . . . H11Y H 0.9240 0.1724 0.2440 0.027 Uiso 1 1 calc R . . C4Y C 0.7721(4) 0.4537(4) 0.4546(2) 0.0296(13) Uani 1 1 d . . . H4Y H 0.7574 0.4883 0.4797 0.036 Uiso 1 1 calc R . . C10Y C 0.9456(4) 0.2661(3) 0.2697(2) 0.0239(12) Uani 1 1 d . . . H10Y H 0.9956 0.2738 0.2439 0.029 Uiso 1 1 calc R . . N1X N 0.3914(3) 0.9051(3) 0.38608(19) 0.0230(10) Uani 1 1 d . . . H1X H 0.4379 0.9077 0.3616 0.028 Uiso 1 1 calc R . . C2X C 0.2583(3) 0.8567(3) 0.4202(2) 0.0203(11) Uani 1 1 d . . . C6X C 0.3521(4) 0.8121(3) 0.3408(2) 0.0217(12) Uani 1 1 d . . . C5X C 0.3793(4) 0.9453(3) 0.4257(2) 0.0227(12) Uani 1 1 d . . . H5X H 0.4223 0.9742 0.4283 0.027 Uiso 1 1 calc R . . C1X C 0.3339(4) 0.8597(3) 0.3820(2) 0.0208(11) Uani 1 1 d . . . C8X C 0.2207(4) 0.7586(3) 0.3808(2) 0.0263(13) Uani 1 1 d . . . H8X H 0.1836 0.7233 0.3811 0.032 Uiso 1 1 calc R . . C9X C 0.2011(4) 0.8054(3) 0.4181(2) 0.0242(12) Uani 1 1 d . . . H9X H 0.1490 0.8043 0.4431 0.029 Uiso 1 1 calc R . . C3X C 0.2436(4) 0.9023(3) 0.4606(2) 0.0215(11) Uani 1 1 d . . . H3X H 0.1914 0.9031 0.4857 0.026 Uiso 1 1 calc R . . C7X C 0.2959(4) 0.7613(3) 0.3411(2) 0.0232(12) Uani 1 1 d . . . C4X C 0.3041(4) 0.9458(3) 0.4641(2) 0.0241(12) Uani 1 1 d . . . H4X H 0.2951 0.9756 0.4920 0.029 Uiso 1 1 calc R . . N2X N 0.4234(3) 0.8156(3) 0.30286(19) 0.0271(11) Uani 1 1 d . . . H2X H 0.4570 0.8489 0.3025 0.033 Uiso 1 1 calc R . . C12X C 0.3194(4) 0.7118(3) 0.3022(2) 0.0306(14) Uani 1 1 d . . . H12X H 0.2842 0.6752 0.3020 0.037 Uiso 1 1 calc R . . C11X C 0.3925(4) 0.7167(4) 0.2652(2) 0.0341(15) Uani 1 1 d . . . H11X H 0.4081 0.6840 0.2389 0.041 Uiso 1 1 calc R . . C10X C 0.4434(4) 0.7698(4) 0.2664(2) 0.0343(15) Uani 1 1 d . . . H10X H 0.4940 0.7734 0.2404 0.041 Uiso 1 1 calc R . . N2Z N 0.1805(3) 0.1936(3) 0.99521(19) 0.0251(10) Uani 1 1 d . . . H2Z H 0.1505 0.1671 0.9815 0.030 Uiso 1 1 calc R . . N1Z N 0.0917(3) 0.2628(3) 0.8874(2) 0.0263(10) Uani 1 1 d . . . C10Z C 0.2232(4) 0.1554(4) 1.0477(3) 0.0301(13) Uani 1 1 d . . . H10Z H 0.2214 0.1002 1.0693 0.036 Uiso 1 1 calc R . . C11Z C 0.2701(4) 0.1952(4) 1.0711(3) 0.0313(14) Uani 1 1 d . . . H11Z H 0.3003 0.1679 1.1087 0.038 Uiso 1 1 calc R . . C6Z C 0.1814(4) 0.2719(3) 0.9619(2) 0.0249(12) Uani 1 1 d . . . C1Z C 0.1351(4) 0.3084(3) 0.9054(2) 0.0241(12) Uani 1 1 d . . . C12Z C 0.2725(4) 0.2752(4) 1.0393(3) 0.0327(14) Uani 1 1 d . . . H12Z H 0.3035 0.3036 1.0553 0.039 Uiso 1 1 calc R . . C3Z C 0.0942(4) 0.4229(4) 0.8161(3) 0.0308(14) Uani 1 1 d . . . H3Z H 0.0916 0.4783 0.7923 0.037 Uiso 1 1 calc R . . C2Z C 0.1388(4) 0.3891(4) 0.8717(2) 0.0279(13) Uani 1 1 d . . . C7Z C 0.2296(4) 0.3146(4) 0.9836(3) 0.0296(13) Uani 1 1 d . . . C4Z C 0.0547(4) 0.3753(4) 0.7965(3) 0.0348(14) Uani 1 1 d . . . H4Z H 0.0277 0.3962 0.7580 0.042 Uiso 1 1 calc R . . C9Z C 0.1885(4) 0.4319(4) 0.8938(3) 0.0356(15) Uani 1 1 d . . . H9Z H 0.1913 0.4860 0.8705 0.043 Uiso 1 1 calc R . . C8Z C 0.2318(4) 0.3960(4) 0.9478(3) 0.0316(14) Uani 1 1 d . . . H8Z H 0.2639 0.4257 0.9618 0.038 Uiso 1 1 calc R . . C5Z C 0.0538(4) 0.2951(4) 0.8335(2) 0.0294(13) Uani 1 1 d . . . H5Z H 0.0251 0.2630 0.8194 0.035 Uiso 1 1 calc R . . O7W O 0.4363(2) 1.4361(2) 0.12821(17) 0.0235(8) Uani 1 1 d D . . H7W1 H 0.396(3) 1.411(3) 0.135(3) 0.035 Uiso 1 1 d D . . H7W2 H 0.483(3) 1.413(3) 0.151(2) 0.035 Uiso 1 1 d D . . O8W O 0.0793(3) 1.0581(2) -0.11637(16) 0.0231(8) Uani 1 1 d D . . H8W1 H 0.116(3) 1.083(4) -0.135(2) 0.035 Uiso 1 1 d D . . H8W2 H 0.029(2) 1.073(4) -0.133(2) 0.035 Uiso 1 1 d D . . O9W O 0.0802(3) 1.0889(3) -0.00795(18) 0.0281(9) Uani 1 1 d . . . H9W1 H 0.093(4) 1.045(4) 0.027(3) 0.042 Uiso 1 1 d . . . H9W2 H 0.085(5) 1.075(4) -0.036(3) 0.042 Uiso 1 1 d . . . O10W O 0.3221(3) 1.1481(3) 0.36508(18) 0.0277(9) Uani 1 1 d . . . H10W H 0.376(5) 1.122(4) 0.358(3) 0.042 Uiso 1 1 d . . . H101 H 0.325(4) 1.204(4) 0.341(3) 0.042 Uiso 1 1 d . . . O11W O -0.4039(3) 1.5165(3) 0.00654(17) 0.0314(9) Uani 1 1 d D . . H111 H -0.408(5) 1.508(4) 0.0428(10) 0.047 Uiso 1 1 d D . . H112 H -0.457(2) 1.528(4) -0.007(3) 0.047 Uiso 1 1 d D . . O12W O 0.3210(3) 0.3148(2) 0.31938(16) 0.0275(9) Uani 1 1 d D . . H12W H 0.372(3) 0.317(4) 0.304(3) 0.041 Uiso 1 1 d D . . H121 H 0.282(3) 0.339(4) 0.2915(19) 0.041 Uiso 1 1 d D . . O13W O 0.5088(3) 0.2726(3) 0.28815(19) 0.0345(10) Uani 1 1 d . . . H131 H 0.545(5) 0.305(4) 0.269(3) 0.052 Uiso 1 1 d . . . H132 H 0.532(5) 0.248(5) 0.317(3) 0.052 Uiso 1 1 d . . . O14W O 0.0275(3) 0.4160(3) 0.29044(18) 0.0321(9) Uani 1 1 d D . . H141 H 0.037(5) 0.432(4) 0.318(2) 0.048 Uiso 1 1 d D . . H142 H 0.074(3) 0.412(4) 0.270(2) 0.048 Uiso 1 1 d D . . O15W O 0.5000(3) 0.2115(3) 0.4678(2) 0.0380(11) Uani 1 1 d . . . H15W H 0.509(5) 0.223(4) 0.424(3) 0.057 Uiso 1 1 d . . . H151 H 0.523(5) 0.244(5) 0.475(3) 0.057 Uiso 1 1 d . . . O16W O 0.9649(3) 0.2895(3) 0.5297(2) 0.0391(11) Uani 1 1 d D . . H161 H 0.975(5) 0.275(5) 0.5652(11) 0.059 Uiso 1 1 d D . . H162 H 0.945(5) 0.3393(18) 0.529(3) 0.059 Uiso 1 1 d D . . O17W O 0.4365(3) 0.2031(3) 0.2156(2) 0.0418(11) Uani 1 1 d D . . H171 H 0.460(5) 0.220(5) 0.238(3) 0.063 Uiso 1 1 d D . . H172 H 0.397(4) 0.244(3) 0.194(3) 0.063 Uiso 1 1 d D . . O19W O 0.9920(5) 0.7939(4) 0.2719(3) 0.0820(19) Uani 1 1 d D . . H191 H 1.035(6) 0.806(8) 0.250(4) 0.123 Uiso 1 1 d D . . H192 H 1.039(5) 0.762(6) 0.293(4) 0.123 Uiso 1 1 d D . . O22W O 0.4640(5) 0.0455(5) 0.2071(4) 0.028(2) Uani 0.526(7) 1 d P A 1 O23W O 0.3527(8) 0.9982(7) 0.1381(4) 0.047(3) Uani 0.526(7) 1 d P A 1 O21W O 0.4037(8) 0.9927(7) 0.0308(5) 0.043(3) Uani 0.526(7) 1 d P A 1 O20W O 0.5235(6) 0.9080(5) 0.3014(3) 0.0232(18) Uani 0.526(7) 1 d P A 1 O25W O 0.7152(7) 0.8463(5) 0.2949(4) 0.056(3) Uani 0.526(7) 1 d P A 1 O24A O 0.8740(9) 0.7611(9) 0.3508(6) 0.035(3) Uiso 0.30 1 d P B 1 O24B O 0.8417(12) 0.7034(13) 0.3719(8) 0.023(4) Uiso 0.20 1 d P B 1 O22A O 0.4302(9) 0.0432(8) 0.2452(7) 0.071(4) Uani 0.474(7) 1 d P A 2 O20A O 0.5904(9) 0.8939(5) 0.2900(5) 0.046(3) Uani 0.474(7) 1 d P A 2 O28W O 0.4577(7) 1.0137(6) 0.0992(5) 0.053(3) Uani 0.474(7) 1 d P A 2 O23A O 0.3424(7) 1.0092(7) 0.1699(6) 0.045(3) Uani 0.474(7) 1 d P A 2 O21A O 0.4332(9) 0.9801(8) 0.0070(5) 0.038(3) Uani 0.474(7) 1 d P A 2 O24W O 0.7924(7) 0.8191(5) 0.3260(4) 0.038(3) Uani 0.474(7) 1 d P A 2 O18W O 0.8320(5) 0.6516(5) 0.3725(3) 0.020(2) Uani 0.474(7) 1 d P A 2 O26W O 0.9285(8) 0.5557(8) 0.4755(6) 0.088(4) Uani 0.50 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 S1C 0.0165(7) 0.0240(7) 0.0192(7) -0.0098(6) -0.0001(5) -0.0026(5) S1A1 0.0161(6) 0.0132(6) 0.0208(7) -0.0055(5) -0.0002(5) -0.0022(5) S1C1 0.0201(7) 0.0180(7) 0.0220(7) -0.0080(5) -0.0011(5) -0.0046(5) S1D1 0.0197(7) 0.0167(7) 0.0247(7) -0.0046(5) -0.0009(5) -0.0077(5) S1B1 0.0170(7) 0.0173(7) 0.0224(7) -0.0081(5) 0.0020(5) -0.0044(5) S1A 0.0241(7) 0.0175(7) 0.0265(7) -0.0094(6) -0.0058(6) 0.0059(6) S1D 0.0296(8) 0.0228(8) 0.0415(9) -0.0108(7) 0.0058(7) -0.0115(6) S1B 0.0165(7) 0.0194(7) 0.0307(7) -0.0085(6) 0.0031(6) -0.0044(5) Al1 0.0178(8) 0.0146(8) 0.0364(10) -0.0043(7) 0.0008(7) -0.0028(7) O3A1 0.0141(18) 0.0208(19) 0.028(2) -0.0081(16) 0.0009(15) -0.0020(15) O1C1 0.022(2) 0.0170(19) 0.0207(19) -0.0080(15) 0.0036(15) -0.0057(15) O1C 0.0195(19) 0.0190(19) 0.0178(19) -0.0073(15) 0.0027(15) -0.0054(15) O6W 0.026(2) 0.018(2) 0.030(2) -0.0073(17) 0.0038(17) -0.0076(16) O4C 0.0166(18) 0.026(2) 0.0216(19) -0.0086(16) -0.0030(15) -0.0056(16) O4C1 0.0222(19) 0.0181(19) 0.0210(19) -0.0040(15) -0.0028(15) -0.0063(15) O1A 0.0210(19) 0.0128(18) 0.0239(19) -0.0078(16) 0.0015(15) -0.0009(15) O5W 0.025(2) 0.021(2) 0.042(3) -0.0086(19) 0.0058(19) -0.0094(18) O3C 0.023(2) 0.0199(19) 0.0225(19) -0.0074(16) -0.0013(16) -0.0013(16) O1B1 0.0186(19) 0.023(2) 0.0186(18) -0.0056(16) -0.0020(15) -0.0016(16) O2A1 0.0164(18) 0.0189(19) 0.0189(18) -0.0071(15) -0.0012(14) -0.0016(15) O1A1 0.0168(18) 0.0129(18) 0.027(2) -0.0082(16) 0.0039(15) -0.0035(15) O4A1 0.0206(19) 0.0168(19) 0.0201(19) -0.0046(15) 0.0000(15) -0.0028(15) O1D 0.025(2) 0.0139(18) 0.0206(19) -0.0052(15) -0.0034(15) -0.0058(15) O2C 0.0187(19) 0.034(2) 0.027(2) -0.0167(18) 0.0011(16) -0.0001(17) O2C1 0.019(2) 0.036(2) 0.035(2) -0.0214(18) 0.0047(17) -0.0077(17) O3A 0.017(2) 0.036(2) 0.047(3) -0.021(2) -0.0054(18) 0.0050(17) O2D1 0.022(2) 0.027(2) 0.036(2) -0.0145(18) 0.0080(17) -0.0129(17) O3C1 0.029(2) 0.022(2) 0.029(2) -0.0079(17) -0.0054(17) -0.0052(17) O1D1 0.0202(19) 0.0152(18) 0.0231(19) -0.0058(15) -0.0038(15) -0.0046(15) O4W 0.024(2) 0.022(2) 0.027(2) -0.0047(16) -0.0028(17) -0.0053(17) O3B1 0.024(2) 0.020(2) 0.033(2) -0.0104(17) 0.0042(17) -0.0024(16) O1B 0.0147(18) 0.028(2) 0.0171(18) -0.0061(16) 0.0010(15) -0.0024(16) O2B1 0.020(2) 0.033(2) 0.030(2) -0.0108(18) 0.0004(16) -0.0086(17) O3W 0.020(2) 0.031(2) 0.032(2) -0.0036(19) -0.0032(18) -0.0093(19) O1W 0.021(2) 0.027(2) 0.072(3) -0.019(2) 0.013(2) -0.0132(19) O4B 0.019(2) 0.031(2) 0.041(2) -0.0095(19) 0.0004(17) -0.0070(17) O4B1 0.028(2) 0.021(2) 0.023(2) -0.0023(16) 0.0053(17) -0.0029(17) O4D1 0.031(2) 0.021(2) 0.035(2) 0.0015(17) -0.0105(18) -0.0107(17) O2A 0.023(2) 0.022(2) 0.029(2) -0.0122(17) -0.0010(16) 0.0040(16) O3B 0.026(2) 0.041(2) 0.036(2) -0.019(2) 0.0086(18) -0.0110(19) O4D 0.033(2) 0.025(2) 0.039(2) -0.0029(18) 0.0021(19) -0.0110(18) O2D 0.042(2) 0.028(2) 0.038(2) -0.0143(19) 0.0042(19) -0.0195(19) O3D1 0.024(2) 0.025(2) 0.029(2) -0.0115(17) 0.0002(16) -0.0101(17) O4A 0.050(3) 0.019(2) 0.026(2) -0.0063(17) -0.0118(19) 0.0109(19) O2W 0.028(2) 0.017(2) 0.074(3) -0.006(2) -0.016(2) -0.0070(19) O2B 0.025(2) 0.022(2) 0.048(3) -0.0037(19) 0.0046(19) 0.0021(17) C2C 0.013(3) 0.018(3) 0.016(3) -0.002(2) -0.002(2) 0.003(2) C4B 0.018(3) 0.012(3) 0.021(3) -0.004(2) 0.002(2) -0.001(2) C4C 0.011(2) 0.019(3) 0.021(3) -0.004(2) -0.004(2) -0.004(2) C2B1 0.012(2) 0.013(3) 0.026(3) -0.008(2) -0.003(2) -0.002(2) C6B 0.018(3) 0.008(2) 0.024(3) -0.005(2) -0.002(2) -0.002(2) C4D1 0.019(3) 0.015(3) 0.016(3) 0.000(2) -0.002(2) -0.003(2) C3C1 0.023(3) 0.015(3) 0.018(3) -0.006(2) -0.005(2) -0.004(2) O3D 0.036(2) 0.029(2) 0.065(3) -0.026(2) 0.021(2) -0.015(2) C5B1 0.022(3) 0.011(2) 0.022(3) -0.005(2) -0.003(2) -0.006(2) C4A1 0.011(2) 0.017(3) 0.018(3) -0.004(2) -0.002(2) 0.002(2) C6D1 0.015(3) 0.015(3) 0.019(3) -0.004(2) 0.002(2) -0.004(2) C5B 0.020(3) 0.013(3) 0.028(3) -0.009(2) 0.001(2) -0.008(2) C7B1 0.015(3) 0.015(3) 0.015(2) -0.004(2) 0.003(2) -0.002(2) C3B1 0.019(3) 0.010(2) 0.021(3) -0.006(2) 0.001(2) -0.001(2) C2A1 0.021(3) 0.016(3) 0.015(3) -0.002(2) 0.000(2) -0.008(2) C1C 0.012(3) 0.014(3) 0.020(3) -0.004(2) -0.004(2) 0.004(2) C5C 0.011(2) 0.019(3) 0.017(3) -0.003(2) -0.002(2) -0.001(2) C2D 0.020(3) 0.023(3) 0.027(3) -0.011(2) 0.004(2) -0.007(2) C2A 0.024(3) 0.018(3) 0.017(3) -0.003(2) -0.004(2) 0.001(2) C3B 0.016(3) 0.018(3) 0.027(3) -0.007(2) 0.002(2) -0.006(2) C7D 0.023(3) 0.016(3) 0.018(3) -0.002(2) -0.001(2) -0.001(2) C6C1 0.019(3) 0.012(3) 0.015(3) -0.001(2) -0.006(2) 0.003(2) C3D1 0.019(3) 0.011(3) 0.023(3) -0.005(2) 0.002(2) -0.006(2) C1D1 0.017(3) 0.013(3) 0.022(3) -0.006(2) 0.003(2) -0.005(2) C2C1 0.016(3) 0.017(3) 0.021(3) -0.005(2) -0.005(2) 0.004(2) C6B1 0.018(3) 0.013(3) 0.019(3) -0.005(2) 0.002(2) -0.006(2) C7D1 0.017(3) 0.018(3) 0.017(3) -0.004(2) 0.002(2) -0.001(2) C6D 0.020(3) 0.010(2) 0.023(3) -0.010(2) 0.007(2) -0.002(2) C3C 0.015(3) 0.020(3) 0.016(3) -0.005(2) 0.000(2) -0.002(2) C6C 0.015(3) 0.012(2) 0.017(3) -0.004(2) -0.004(2) 0.001(2) C7C 0.017(3) 0.020(3) 0.018(3) -0.008(2) 0.000(2) -0.006(2) C6A 0.020(3) 0.013(3) 0.014(3) -0.005(2) -0.007(2) 0.005(2) C1C1 0.018(3) 0.011(3) 0.017(3) -0.001(2) -0.005(2) 0.001(2) C4C1 0.021(3) 0.013(3) 0.019(3) -0.002(2) -0.005(2) -0.003(2) C5D1 0.016(3) 0.021(3) 0.017(3) -0.007(2) 0.003(2) -0.002(2) C3A 0.020(3) 0.018(3) 0.020(3) -0.005(2) -0.008(2) 0.005(2) C7B 0.021(3) 0.017(3) 0.014(3) -0.003(2) -0.002(2) -0.004(2) C2D1 0.015(3) 0.019(3) 0.019(3) -0.004(2) -0.003(2) -0.003(2) C4B1 0.022(3) 0.008(2) 0.019(3) -0.003(2) 0.002(2) -0.003(2) C6A1 0.019(3) 0.015(3) 0.012(2) -0.005(2) -0.002(2) -0.001(2) C7A 0.015(3) 0.025(3) 0.023(3) -0.009(2) -0.005(2) -0.002(2) C5A1 0.021(3) 0.017(3) 0.012(2) -0.004(2) -0.007(2) -0.006(2) C7C1 0.018(3) 0.019(3) 0.023(3) -0.004(2) -0.002(2) -0.007(2) C3D 0.028(3) 0.023(3) 0.032(3) -0.009(3) 0.005(3) -0.010(2) C1B1 0.020(3) 0.013(3) 0.023(3) -0.008(2) 0.001(2) -0.007(2) C1A1 0.016(3) 0.013(2) 0.014(2) -0.005(2) -0.003(2) -0.003(2) C4D 0.027(3) 0.021(3) 0.024(3) -0.002(2) 0.005(2) -0.010(2) C7A1 0.020(3) 0.017(3) 0.022(3) -0.008(2) -0.003(2) -0.004(2) C5D 0.024(3) 0.016(3) 0.018(3) -0.006(2) 0.005(2) -0.003(2) C5C1 0.015(3) 0.011(3) 0.020(3) 0.003(2) -0.007(2) -0.001(2) C1D 0.019(3) 0.022(3) 0.020(3) -0.011(2) 0.005(2) -0.002(2) C2B 0.010(3) 0.027(3) 0.029(3) -0.013(2) -0.001(2) -0.005(2) C3A1 0.019(3) 0.015(3) 0.015(3) -0.003(2) -0.006(2) -0.002(2) C1B 0.016(3) 0.019(3) 0.029(3) -0.013(2) 0.000(2) -0.006(2) C5A 0.017(3) 0.022(3) 0.024(3) -0.012(2) -0.007(2) 0.002(2) C4A 0.019(3) 0.024(3) 0.018(3) -0.005(2) -0.005(2) 0.000(2) C1A 0.021(3) 0.021(3) 0.013(3) -0.002(2) -0.002(2) 0.000(2) N1R 0.025(3) 0.023(2) 0.020(2) -0.0062(19) -0.0008(19) -0.004(2) N2R 0.021(2) 0.018(2) 0.022(2) -0.0052(19) -0.0011(19) -0.0050(19) C12R 0.017(3) 0.030(3) 0.019(3) -0.003(2) -0.005(2) -0.003(2) C6R 0.021(3) 0.022(3) 0.012(2) -0.003(2) -0.006(2) -0.006(2) C7R 0.027(3) 0.018(3) 0.016(3) -0.004(2) -0.006(2) -0.001(2) C8R 0.025(3) 0.022(3) 0.022(3) -0.009(2) -0.001(2) -0.001(2) C10R 0.033(3) 0.021(3) 0.019(3) -0.003(2) -0.005(2) -0.010(3) C2R 0.032(3) 0.020(3) 0.012(3) 0.000(2) -0.006(2) -0.006(2) C3R 0.027(3) 0.026(3) 0.021(3) -0.004(2) -0.004(2) -0.008(2) C1R 0.021(3) 0.022(3) 0.016(3) -0.003(2) -0.006(2) -0.004(2) C11R 0.019(3) 0.032(3) 0.026(3) -0.003(2) -0.003(2) -0.011(2) C9R 0.029(3) 0.017(3) 0.023(3) -0.006(2) -0.004(2) 0.000(2) C4R 0.030(3) 0.033(3) 0.020(3) -0.002(2) 0.000(2) -0.015(3) C5R 0.026(3) 0.028(3) 0.026(3) -0.012(2) 0.000(2) -0.006(3) N2Y 0.019(2) 0.017(2) 0.024(2) -0.0054(19) -0.0020(19) -0.0043(19) N1Y 0.024(3) 0.026(3) 0.039(3) -0.017(2) 0.006(2) -0.009(2) C7Y 0.021(3) 0.016(3) 0.017(3) 0.000(2) -0.006(2) -0.003(2) C12Y 0.026(3) 0.017(3) 0.022(3) -0.003(2) -0.011(2) -0.004(2) C2Y 0.017(3) 0.026(3) 0.020(3) -0.003(2) -0.002(2) -0.001(2) C6Y 0.013(3) 0.015(3) 0.020(3) -0.001(2) -0.002(2) 0.002(2) C3Y 0.027(3) 0.021(3) 0.021(3) -0.004(2) -0.003(2) 0.003(2) C5Y 0.035(3) 0.026(3) 0.052(4) -0.022(3) 0.002(3) -0.010(3) C9Y 0.012(3) 0.028(3) 0.031(3) -0.003(3) 0.004(2) -0.004(2) C8Y 0.019(3) 0.022(3) 0.029(3) -0.006(2) -0.003(2) -0.005(2) C1Y 0.018(3) 0.017(3) 0.021(3) -0.004(2) -0.001(2) -0.003(2) C11Y 0.020(3) 0.020(3) 0.021(3) -0.008(2) -0.004(2) 0.003(2) C4Y 0.027(3) 0.026(3) 0.031(3) -0.015(3) 0.000(3) 0.003(3) C10Y 0.025(3) 0.021(3) 0.017(3) -0.002(2) 0.000(2) 0.001(2) N1X 0.018(2) 0.023(2) 0.027(2) -0.009(2) 0.0040(19) -0.0046(19) C2X 0.018(3) 0.017(3) 0.021(3) -0.005(2) -0.003(2) 0.002(2) C6X 0.020(3) 0.017(3) 0.021(3) -0.007(2) -0.002(2) 0.006(2) C5X 0.025(3) 0.014(3) 0.025(3) -0.007(2) -0.001(2) 0.002(2) C1X 0.021(3) 0.015(3) 0.019(3) -0.001(2) 0.000(2) 0.001(2) C8X 0.028(3) 0.026(3) 0.026(3) -0.004(2) -0.005(2) -0.012(3) C9X 0.021(3) 0.020(3) 0.025(3) 0.000(2) -0.006(2) -0.001(2) C3X 0.017(3) 0.017(3) 0.022(3) -0.003(2) -0.001(2) 0.004(2) C7X 0.025(3) 0.016(3) 0.024(3) -0.004(2) -0.011(2) 0.000(2) C4X 0.024(3) 0.016(3) 0.027(3) -0.006(2) -0.002(2) 0.000(2) N2X 0.026(3) 0.025(3) 0.026(3) -0.010(2) 0.003(2) -0.001(2) C12X 0.042(4) 0.018(3) 0.028(3) -0.008(2) -0.014(3) 0.002(3) C11X 0.041(4) 0.026(3) 0.023(3) -0.009(3) -0.008(3) 0.010(3) C10X 0.033(3) 0.030(3) 0.024(3) -0.005(3) 0.005(3) 0.007(3) N2Z 0.016(2) 0.030(3) 0.030(3) -0.015(2) 0.003(2) -0.003(2) N1Z 0.020(2) 0.030(3) 0.029(3) -0.012(2) 0.003(2) -0.005(2) C10Z 0.019(3) 0.035(3) 0.034(3) -0.011(3) 0.004(3) -0.004(3) C11Z 0.024(3) 0.043(4) 0.030(3) -0.014(3) 0.003(3) -0.012(3) C6Z 0.023(3) 0.024(3) 0.034(3) -0.017(3) 0.011(2) -0.010(2) C1Z 0.014(3) 0.028(3) 0.032(3) -0.015(3) 0.006(2) -0.006(2) C12Z 0.026(3) 0.047(4) 0.037(3) -0.029(3) 0.009(3) -0.013(3) C3Z 0.018(3) 0.023(3) 0.041(4) -0.006(3) 0.010(3) 0.001(2) C2Z 0.024(3) 0.029(3) 0.031(3) -0.011(3) 0.003(2) -0.006(2) C7Z 0.019(3) 0.044(4) 0.036(3) -0.026(3) 0.014(3) -0.013(3) C4Z 0.022(3) 0.037(4) 0.034(3) -0.002(3) 0.007(3) -0.004(3) C9Z 0.035(3) 0.021(3) 0.050(4) -0.010(3) 0.014(3) -0.011(3) C8Z 0.031(3) 0.027(3) 0.045(4) -0.022(3) 0.010(3) -0.012(3) C5Z 0.018(3) 0.035(3) 0.031(3) -0.008(3) 0.003(2) -0.005(3) O7W 0.018(2) 0.017(2) 0.034(2) -0.0089(17) -0.0025(17) -0.0021(16) O8W 0.020(2) 0.021(2) 0.026(2) -0.0069(17) 0.0007(16) -0.0032(17) O9W 0.032(2) 0.026(2) 0.023(2) -0.0065(18) 0.0012(19) -0.0048(18) O10W 0.021(2) 0.022(2) 0.037(2) -0.0087(18) 0.0037(18) -0.0039(17) O11W 0.035(2) 0.029(2) 0.026(2) -0.0095(19) -0.007(2) -0.0011(19) O12W 0.029(2) 0.024(2) 0.025(2) -0.0009(17) -0.0017(17) -0.0079(19) O13W 0.026(2) 0.032(3) 0.035(3) 0.002(2) -0.0029(19) -0.0056(19) O14W 0.029(2) 0.038(2) 0.037(3) -0.018(2) 0.0114(19) -0.016(2) O15W 0.024(2) 0.053(3) 0.045(3) -0.031(2) 0.003(2) -0.007(2) O16W 0.030(2) 0.023(2) 0.058(3) -0.014(2) 0.013(2) -0.001(2) O17W 0.037(3) 0.039(3) 0.044(3) -0.017(2) -0.007(2) 0.002(2) O19W 0.126(6) 0.040(4) 0.076(5) -0.010(3) -0.005(4) -0.026(4) O22W 0.027(4) 0.030(4) 0.022(4) -0.005(4) 0.015(4) -0.007(3) O23W 0.067(7) 0.067(7) 0.017(5) -0.011(5) -0.004(5) -0.037(6) O21W 0.043(7) 0.040(6) 0.041(7) -0.021(5) -0.001(5) 0.004(5) O20W 0.014(4) 0.027(4) 0.030(4) -0.009(3) 0.007(3) -0.009(3) O25W 0.080(8) 0.030(5) 0.036(5) -0.007(4) 0.005(5) 0.009(5) O22A 0.046(8) 0.065(8) 0.102(11) -0.031(8) -0.036(8) -0.001(6) O20A 0.063(8) 0.020(5) 0.059(7) -0.014(5) -0.022(6) -0.013(5) O28W 0.039(6) 0.048(6) 0.070(7) -0.021(5) 0.006(5) -0.010(5) O23A 0.027(5) 0.041(6) 0.062(8) -0.013(6) 0.000(6) -0.004(4) O21A 0.042(7) 0.040(6) 0.036(7) -0.019(5) -0.003(5) -0.010(6) O24W 0.069(7) 0.015(4) 0.025(5) 0.001(4) -0.008(5) -0.010(4) O18W 0.016(4) 0.020(4) 0.029(4) -0.013(3) 0.004(3) -0.009(3) O26W 0.064(8) 0.092(10) 0.114(11) -0.043(8) 0.020(7) -0.026(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 S1C O2C 1.451(4) . ? S1C O3C 1.468(4) . ? S1C O4C 1.470(4) . ? S1C C3C 1.764(5) . ? S1A1 O4A1 1.450(3) . ? S1A1 O2A1 1.455(3) . ? S1A1 O3A1 1.462(4) . ? S1A1 C3A1 1.765(5) . ? S1C1 O2C1 1.441(4) . ? S1C1 O3C1 1.463(4) . ? S1C1 O4C1 1.472(4) . ? S1C1 C3C1 1.768(5) . ? S1D1 O4D1 1.443(4) . ? S1D1 O3D1 1.459(4) . ? S1D1 O2D1 1.468(4) . ? S1D1 C3D1 1.774(5) . ? S1B1 O2B1 1.442(4) . ? S1B1 O4B1 1.446(4) . ? S1B1 O3B1 1.479(4) . ? S1B1 C3B1 1.762(5) . ? S1A O4A 1.437(4) . ? S1A O3A 1.448(4) . ? S1A O2A 1.457(4) . ? S1A C3A 1.779(5) . ? S1D O2D 1.445(4) . ? S1D O4D 1.455(4) . ? S1D O3D 1.467(4) . ? S1D C3D 1.768(5) . ? S1B O3B 1.434(4) . ? S1B O2B 1.462(4) . ? S1B O4B 1.466(4) . ? S1B C3B 1.761(5) . ? Al1 O3W 1.869(4) . ? Al1 O6W 1.872(4) . ? Al1 O5W 1.877(4) . ? Al1 O2W 1.879(5) . ? Al1 O4W 1.880(4) . ? Al1 O1W 1.904(4) . ? O1C1 C6C1 1.370(6) . ? O1C1 H1C1 0.8400 . ? O1C C6C 1.377(6) . ? O1C H1C 0.8400 . ? O6W H6W1 0.83(2) . ? O6W H6W2 0.83(2) . ? O1A C6A 1.372(6) . ? O1A H1A 0.8400 . ? O5W H5W1 0.93(7) . ? O5W H5W2 0.78(7) . ? O1B1 C6B1 1.364(6) . ? O1B1 H1B1 0.8400 . ? O1A1 C6A1 1.378(6) . ? O1A1 H1A1 0.8400 . ? O1D C6D 1.348(6) . ? O1D H1D 0.8400 . ? O1D1 C6D1 1.350(6) . ? O1D1 H1D1 0.8400 . ? O4W H4W1 0.76(6) . ? O1B C6B 1.355(6) . ? O1B H1B 0.8400 . ? O3W H3W1 0.94(7) . ? O3W H3W2 0.73(7) . ? O1W H1W1 0.80(2) . ? O2W H2W1 0.90(8) . ? O2W H2W2 0.76(8) . ? C2C C3C 1.385(7) . ? C2C C1C 1.397(7) . ? C2C H2C 0.9500 . ? C4B C3B 1.388(7) . ? C4B C5B 1.402(7) . ? C4B H4B 0.9500 . ? C4C C3C 1.373(7) . ? C4C C5C 1.390(7) . ? C4C H4C 0.9500 . ? C2B1 C1B1 1.386(7) . ? C2B1 C3B1 1.389(7) . ? C2B1 H2B1 0.9500 . ? C6B C5B 1.398(7) . ? C6B C1B 1.401(7) . ? C4D1 C3D1 1.390(7) . ? C4D1 C5D1 1.394(7) . ? C4D1 H4D1 0.9500 . ? C3C1 C2C1 1.374(7) . ? C3C1 C4C1 1.385(7) . ? C5B1 C4B1 1.402(7) . ? C5B1 C6B1 1.407(7) . ? C5B1 C7B1 1.516(7) . ? C4A1 C3A1 1.376(7) . ? C4A1 C5A1 1.404(7) . ? C4A1 H4A1 0.9500 . ? C6D1 C5D1 1.401(7) . ? C6D1 C1D1 1.408(7) . ? C5B C7B 1.519(7) . ? C7B1 C1C1 1.529(7) . ? C7B1 H7B1 0.9900 . ? C7B1 H7B2 0.9900 . ? C3B1 C4B1 1.396(7) . ? C2A1 C1A1 1.387(7) . ? C2A1 C3A1 1.399(7) . ? C2A1 H2A1 0.9500 . ? C1C C6C 1.404(7) . ? C1C C7B 1.516(7) . ? C5C C6C 1.396(7) . ? C5C C7C 1.525(7) . ? C2D C3D 1.392(8) . ? C2D C1D 1.393(7) . ? C2D H2D 0.9500 . ? C2A C3A 1.384(7) . ? C2A C1A 1.403(7) . ? C2A H2A 0.9500 . ? C3B C2B 1.389(7) . ? C7D C5D 1.516(7) . ? C7D C1A 1.522(7) . ? C7D H7D1 0.9900 . ? C7D H7D2 0.9900 . ? C6C1 C1C1 1.394(7) . ? C6C1 C5C1 1.400(7) . ? C3D1 C2D1 1.399(7) . ? C1D1 C2D1 1.381(7) . ? C1D1 C7C1 1.525(7) . ? C2C1 C1C1 1.400(7) . ? C2C1 H2C1 0.9500 . ? C6B1 C1B1 1.407(7) . ? C7D1 C5D1 1.519(7) . ? C7D1 C1A1 1.533(7) . ? C7D1 H7D3 0.9900 . ? C7D1 H7D4 0.9900 . ? C6D C1D 1.406(7) . ? C6D C5D 1.413(7) . ? C7C C1D 1.513(7) . ? C7C H7C1 0.9900 . ? C7C H7C2 0.9900 . ? C6A C5A 1.396(7) . ? C6A C1A 1.403(7) . ? C4C1 C5C1 1.386(7) . ? C4C1 H4C1 0.9500 . ? C3A C4A 1.386(7) . ? C7B H7B3 0.9900 . ? C7B H7B4 0.9900 . ? C2D1 H2D1 0.9500 . ? C4B1 H4B1 0.9500 . ? C6A1 C1A1 1.394(7) . ? C6A1 C5A1 1.406(7) . ? C7A C1B 1.498(7) . ? C7A C5A 1.518(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C5A1 C7A1 1.512(7) . ? C7C1 C5C1 1.523(7) . ? C7C1 H7C3 0.9900 . ? C7C1 H7C4 0.9900 . ? C3D C4D 1.385(8) . ? C1B1 C7A1 1.505(7) . ? C4D C5D 1.372(7) . ? C4D H4D 0.9500 . ? C7A1 H7A3 0.9900 . ? C7A1 H7A4 0.9900 . ? C2B C1B 1.389(7) . ? C2B H2B 0.9500 . ? C5A C4A 1.398(7) . ? C4A H4A 0.9500 . ? N1R C5R 1.326(7) . ? N1R C1R 1.368(7) . ? N2R C10R 1.329(7) . ? N2R C6R 1.358(6) . ? N2R H2R 0.8800 . ? C12R C11R 1.385(8) . ? C12R C7R 1.399(7) . ? C12R H12R 0.9500 . ? C6R C7R 1.406(7) . ? C6R C1R 1.433(7) . ? C7R C8R 1.437(7) . ? C8R C9R 1.337(7) . ? C8R H8R 0.9500 . ? C10R C11R 1.396(8) . ? C10R H10R 0.9500 . ? C2R C3R 1.404(7) . ? C2R C1R 1.413(7) . ? C2R C9R 1.446(7) . ? C3R C4R 1.374(8) . ? C3R H3R 0.9500 . ? C11R H11R 0.9500 . ? C9R H9R 0.9500 . ? C4R C5R 1.389(8) . ? C4R H4R 0.9500 . ? C5R H5R 0.9500 . ? N2Y C10Y 1.332(7) . ? N2Y C6Y 1.345(6) . ? N2Y H2Y 0.8800 . ? N1Y C5Y 1.333(7) . ? N1Y C1Y 1.355(7) . ? C7Y C6Y 1.383(7) . ? C7Y C12Y 1.411(7) . ? C7Y C8Y 1.448(7) . ? C12Y C11Y 1.368(7) . ? C12Y H12Y 0.9500 . ? C2Y C1Y 1.401(7) . ? C2Y C3Y 1.410(7) . ? C2Y C9Y 1.434(8) . ? C6Y C1Y 1.449(7) . ? C3Y C4Y 1.361(8) . ? C3Y H3Y 0.9500 . ? C5Y C4Y 1.396(8) . ? C5Y H5Y 0.9500 . ? C9Y C8Y 1.338(8) . ? C9Y H9Y 0.9500 . ? C8Y H8Y 0.9500 . ? C11Y C10Y 1.383(7) . ? C11Y H11Y 0.9500 . ? C4Y H4Y 0.9500 . ? C10Y H10Y 0.9500 . ? N1X C5X 1.321(6) . ? N1X C1X 1.367(7) . ? N1X H1X 0.8800 . ? C2X C3X 1.402(7) . ? C2X C1X 1.407(7) . ? C2X C9X 1.433(7) . ? C6X N2X 1.354(7) . ? C6X C7X 1.400(7) . ? C6X C1X 1.441(7) . ? C5X C4X 1.400(7) . ? C5X H5X 0.9500 . ? C8X C9X 1.351(8) . ? C8X C7X 1.422(8) . ? C8X H8X 0.9500 . ? C9X H9X 0.9500 . ? C3X C4X 1.374(7) . ? C3X H3X 0.9500 . ? C7X C12X 1.418(7) . ? C4X H4X 0.9500 . ? N2X C10X 1.322(7) . ? N2X H2X 0.8800 . ? C12X C11X 1.363(8) . ? C12X H12X 0.9500 . ? C11X C10X 1.380(9) . ? C11X H11X 0.9500 . ? C10X H10X 0.9500 . ? N2Z C10Z 1.330(7) . ? N2Z C6Z 1.357(7) . ? N2Z H2Z 0.8800 . ? N1Z C5Z 1.328(7) . ? N1Z C1Z 1.350(7) . ? C10Z C11Z 1.379(8) . ? C10Z H10Z 0.9500 . ? C11Z C12Z 1.380(8) . ? C11Z H11Z 0.9500 . ? C6Z C7Z 1.408(7) . ? C6Z C1Z 1.432(8) . ? C1Z C2Z 1.407(8) . ? C12Z C7Z 1.396(8) . ? C12Z H12Z 0.9500 . ? C3Z C4Z 1.361(8) . ? C3Z C2Z 1.403(8) . ? C3Z H3Z 0.9500 . ? C2Z C9Z 1.431(8) . ? C7Z C8Z 1.424(8) . ? C4Z C5Z 1.412(8) . ? C4Z H4Z 0.9500 . ? C9Z C8Z 1.362(9) . ? C9Z H9Z 0.9500 . ? C8Z H8Z 0.9500 . ? C5Z H5Z 0.9500 . ? O7W H7W1 0.83(2) . ? O7W H7W2 0.83(2) . ? O8W H8W1 0.82(2) . ? O8W H8W2 0.81(2) . ? O9W H9W1 0.93(7) . ? O9W H9W2 0.79(7) . ? O10W H10W 0.82(7) . ? O10W H101 0.99(7) . ? O11W H111 0.84(2) . ? O11W H112 0.82(2) . ? O12W H12W 0.83(2) . ? O12W H121 0.83(2) . ? O13W H131 0.91(7) . ? O13W H132 0.74(7) . ? O14W H141 0.82(2) . ? O14W H142 0.81(2) . ? O15W H15W 1.01(7) . ? O15W H151 0.82(7) . ? O16W H161 0.82(2) . ? O16W H162 0.82(2) . ? O17W H171 0.83(2) . ? O17W H172 0.82(2) . ? O19W H191 0.84(2) . ? O19W H192 0.83(2) . ? O24A O24B 1.21(2) . ? 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 O2C S1C O3C 113.2(2) . . ? O2C S1C O4C 111.7(2) . . ? O3C S1C O4C 111.5(2) . . ? O2C S1C C3C 108.6(2) . . ? O3C S1C C3C 105.4(2) . . ? O4C S1C C3C 105.9(2) . . ? O4A1 S1A1 O2A1 112.8(2) . . ? O4A1 S1A1 O3A1 112.9(2) . . ? O2A1 S1A1 O3A1 112.5(2) . . ? O4A1 S1A1 C3A1 106.6(2) . . ? O2A1 S1A1 C3A1 105.7(2) . . ? O3A1 S1A1 C3A1 105.6(2) . . ? O2C1 S1C1 O3C1 113.4(2) . . ? O2C1 S1C1 O4C1 112.6(2) . . ? O3C1 S1C1 O4C1 110.9(2) . . ? O2C1 S1C1 C3C1 107.9(2) . . ? O3C1 S1C1 C3C1 106.5(2) . . ? O4C1 S1C1 C3C1 104.9(2) . . ? O4D1 S1D1 O3D1 114.1(2) . . ? O4D1 S1D1 O2D1 113.2(2) . . ? O3D1 S1D1 O2D1 110.5(2) . . ? O4D1 S1D1 C3D1 106.8(2) . . ? O3D1 S1D1 C3D1 106.7(2) . . ? O2D1 S1D1 C3D1 104.9(2) . . ? O2B1 S1B1 O4B1 113.7(2) . . ? O2B1 S1B1 O3B1 111.0(2) . . ? O4B1 S1B1 O3B1 112.0(2) . . ? O2B1 S1B1 C3B1 107.4(2) . . ? O4B1 S1B1 C3B1 107.8(2) . . ? O3B1 S1B1 C3B1 104.4(2) . . ? O4A S1A O3A 114.2(2) . . ? O4A S1A O2A 112.3(2) . . ? O3A S1A O2A 111.3(2) . . ? O4A S1A C3A 106.4(2) . . ? O3A S1A C3A 106.7(2) . . ? O2A S1A C3A 105.2(2) . . ? O2D S1D O4D 113.6(2) . . ? O2D S1D O3D 112.1(2) . . ? O4D S1D O3D 111.1(3) . . ? O2D S1D C3D 107.3(2) . . ? O4D S1D C3D 107.2(2) . . ? O3D S1D C3D 105.0(2) . . ? O3B S1B O2B 113.7(2) . . ? O3B S1B O4B 112.8(2) . . ? O2B S1B O4B 109.4(2) . . ? O3B S1B C3B 107.6(2) . . ? O2B S1B C3B 106.5(2) . . ? O4B S1B C3B 106.2(2) . . ? O3W Al1 O6W 91.07(19) . . ? O3W Al1 O5W 88.82(19) . . ? O6W Al1 O5W 178.8(2) . . ? O3W Al1 O2W 89.8(2) . . ? O6W Al1 O2W 89.3(2) . . ? O5W Al1 O2W 91.8(2) . . ? O3W Al1 O4W 91.95(19) . . ? O6W Al1 O4W 87.93(18) . . ? O5W Al1 O4W 90.92(19) . . ? O2W Al1 O4W 176.8(2) . . ? O3W Al1 O1W 178.2(2) . . ? O6W Al1 O1W 90.68(18) . . ? O5W Al1 O1W 89.42(19) . . ? O2W Al1 O1W 90.7(2) . . ? O4W Al1 O1W 87.68(19) . . ? C6C1 O1C1 H1C1 109.5 . . ? C6C O1C H1C 109.5 . . ? Al1 O6W H6W1 120(4) . . ? Al1 O6W H6W2 120(4) . . ? H6W1 O6W H6W2 114(6) . . ? C6A O1A H1A 109.5 . . ? Al1 O5W H5W1 114(4) . . ? Al1 O5W H5W2 112(5) . . ? H5W1 O5W H5W2 110(6) . . ? C6B1 O1B1 H1B1 109.5 . . ? C6A1 O1A1 H1A1 109.5 . . ? C6D O1D H1D 109.5 . . ? C6D1 O1D1 H1D1 109.5 . . ? Al1 O4W H4W1 124(5) . . ? C6B O1B H1B 109.5 . . ? Al1 O3W H3W1 121(4) . . ? Al1 O3W H3W2 120(5) . . ? H3W1 O3W H3W2 118(7) . . ? Al1 O1W H1W1 121(5) . . ? Al1 O2W H2W1 121(5) . . ? Al1 O2W H2W2 108(6) . . ? H2W1 O2W H2W2 131(7) . . ? C3C C2C C1C 119.8(5) . . ? C3C C2C H2C 120.1 . . ? C1C C2C H2C 120.1 . . ? C3B C4B C5B 120.7(5) . . ? C3B C4B H4B 119.6 . . ? C5B C4B H4B 119.6 . . ? C3C C4C C5C 122.0(5) . . ? C3C C4C H4C 119.0 . . ? C5C C4C H4C 119.0 . . ? C1B1 C2B1 C3B1 121.0(4) . . ? C1B1 C2B1 H2B1 119.5 . . ? C3B1 C2B1 H2B1 119.5 . . ? O1B C6B C5B 123.6(4) . . ? O1B C6B C1B 114.4(4) . . ? C5B C6B C1B 122.0(5) . . ? C3D1 C4D1 C5D1 120.8(4) . . ? C3D1 C4D1 H4D1 119.6 . . ? C5D1 C4D1 H4D1 119.6 . . ? C2C1 C3C1 C4C1 120.9(5) . . ? C2C1 C3C1 S1C1 119.7(4) . . ? C4C1 C3C1 S1C1 119.3(4) . . ? C4B1 C5B1 C6B1 117.9(4) . . ? C4B1 C5B1 C7B1 120.3(4) . . ? C6B1 C5B1 C7B1 121.8(4) . . ? C3A1 C4A1 C5A1 121.6(5) . . ? C3A1 C4A1 H4A1 119.2 . . ? C5A1 C4A1 H4A1 119.2 . . ? O1D1 C6D1 C5D1 123.3(4) . . ? O1D1 C6D1 C1D1 115.6(4) . . ? C5D1 C6D1 C1D1 121.1(4) . . ? C6B C5B C4B 117.9(5) . . ? C6B C5B C7B 122.3(4) . . ? C4B C5B C7B 119.8(4) . . ? C5B1 C7B1 C1C1 112.3(4) . . ? C5B1 C7B1 H7B1 109.1 . . ? C1C1 C7B1 H7B1 109.1 . . ? C5B1 C7B1 H7B2 109.1 . . ? C1C1 C7B1 H7B2 109.1 . . ? H7B1 C7B1 H7B2 107.9 . . ? C2B1 C3B1 C4B1 120.1(4) . . ? C2B1 C3B1 S1B1 119.5(4) . . ? C4B1 C3B1 S1B1 120.4(4) . . ? C1A1 C2A1 C3A1 120.0(5) . . ? C1A1 C2A1 H2A1 120.0 . . ? C3A1 C2A1 H2A1 120.0 . . ? C2C C1C C6C 118.3(5) . . ? C2C C1C C7B 120.5(4) . . ? C6C C1C C7B 121.1(4) . . ? C4C C5C C6C 116.9(4) . . ? C4C C5C C7C 118.2(4) . . ? C6C C5C C7C 124.9(4) . . ? C3D C2D C1D 120.7(5) . . ? C3D C2D H2D 119.6 . . ? C1D C2D H2D 119.6 . . ? C3A C2A C1A 119.6(5) . . ? C3A C2A H2A 120.2 . . ? C1A C2A H2A 120.2 . . ? C4B C3B C2B 120.2(5) . . ? C4B C3B S1B 122.0(4) . . ? C2B C3B S1B 117.7(4) . . ? C5D C7D C1A 113.0(4) . . ? C5D C7D H7D1 109.0 . . ? C1A C7D H7D1 109.0 . . ? C5D C7D H7D2 109.0 . . ? C1A C7D H7D2 109.0 . . ? H7D1 C7D H7D2 107.8 . . ? O1C1 C6C1 C1C1 114.5(4) . . ? O1C1 C6C1 C5C1 124.0(5) . . ? C1C1 C6C1 C5C1 121.5(5) . . ? C4D1 C3D1 C2D1 120.0(4) . . ? C4D1 C3D1 S1D1 120.7(4) . . ? C2D1 C3D1 S1D1 119.1(4) . . ? C2D1 C1D1 C6D1 119.1(4) . . ? C2D1 C1D1 C7C1 121.2(4) . . ? C6D1 C1D1 C7C1 119.6(4) . . ? C3C1 C2C1 C1C1 119.8(5) . . ? C3C1 C2C1 H2C1 120.1 . . ? C1C1 C2C1 H2C1 120.1 . . ? O1B1 C6B1 C1B1 115.0(4) . . ? O1B1 C6B1 C5B1 123.2(4) . . ? C1B1 C6B1 C5B1 121.7(4) . . ? C5D1 C7D1 C1A1 112.0(4) . . ? C5D1 C7D1 H7D3 109.2 . . ? C1A1 C7D1 H7D3 109.2 . . ? C5D1 C7D1 H7D4 109.2 . . ? C1A1 C7D1 H7D4 109.2 . . ? H7D3 C7D1 H7D4 107.9 . . ? O1D C6D C1D 115.8(4) . . ? O1D C6D C5D 123.4(4) . . ? C1D C6D C5D 120.8(5) . . ? C4C C3C C2C 120.6(5) . . ? C4C C3C S1C 118.6(4) . . ? C2C C3C S1C 120.4(4) . . ? O1C C6C C5C 123.2(4) . . ? O1C C6C C1C 114.5(4) . . ? C5C C6C C1C 122.3(4) . . ? C1D C7C C5C 112.9(4) . . ? C1D C7C H7C1 109.0 . . ? C5C C7C H7C1 109.0 . . ? C1D C7C H7C2 109.0 . . ? C5C C7C H7C2 109.0 . . ? H7C1 C7C H7C2 107.8 . . ? O1A C6A C5A 124.6(4) . . ? O1A C6A C1A 113.3(4) . . ? C5A C6A C1A 122.1(4) . . ? C6C1 C1C1 C2C1 118.8(5) . . ? C6C1 C1C1 C7B1 122.1(4) . . ? C2C1 C1C1 C7B1 119.1(4) . . ? C3C1 C4C1 C5C1 120.8(5) . . ? C3C1 C4C1 H4C1 119.6 . . ? C5C1 C4C1 H4C1 119.6 . . ? C4D1 C5D1 C6D1 118.5(4) . . ? C4D1 C5D1 C7D1 119.8(4) . . ? C6D1 C5D1 C7D1 121.7(4) . . ? C2A C3A C4A 121.1(5) . . ? C2A C3A S1A 119.0(4) . . ? C4A C3A S1A 119.9(4) . . ? C1C C7B C5B 113.3(4) . . ? C1C C7B H7B3 108.9 . . ? C5B C7B H7B3 108.9 . . ? C1C C7B H7B4 108.9 . . ? C5B C7B H7B4 108.9 . . ? H7B3 C7B H7B4 107.7 . . ? C1D1 C2D1 C3D1 120.4(5) . . ? C1D1 C2D1 H2D1 119.8 . . ? C3D1 C2D1 H2D1 119.8 . . ? C3B1 C4B1 C5B1 120.8(4) . . ? C3B1 C4B1 H4B1 119.6 . . ? C5B1 C4B1 H4B1 119.6 . . ? O1A1 C6A1 C1A1 115.1(4) . . ? O1A1 C6A1 C5A1 123.1(4) . . ? C1A1 C6A1 C5A1 121.8(4) . . ? C1B C7A C5A 111.6(4) . . ? C1B C7A H7A1 109.3 . . ? C5A C7A H7A1 109.3 . . ? C1B C7A H7A2 109.3 . . ? C5A C7A H7A2 109.3 . . ? H7A1 C7A H7A2 108.0 . . ? C4A1 C5A1 C6A1 117.2(4) . . ? C4A1 C5A1 C7A1 117.9(4) . . ? C6A1 C5A1 C7A1 124.9(4) . . ? C5C1 C7C1 C1D1 111.3(4) . . ? C5C1 C7C1 H7C3 109.4 . . ? C1D1 C7C1 H7C3 109.4 . . ? C5C1 C7C1 H7C4 109.4 . . ? C1D1 C7C1 H7C4 109.4 . . ? H7C3 C7C1 H7C4 108.0 . . ? C4D C3D C2D 119.6(5) . . ? C4D C3D S1D 118.0(4) . . ? C2D C3D S1D 122.4(4) . . ? C2B1 C1B1 C6B1 118.5(4) . . ? C2B1 C1B1 C7A1 122.1(4) . . ? C6B1 C1B1 C7A1 119.3(4) . . ? C2A1 C1A1 C6A1 119.3(4) . . ? C2A1 C1A1 C7D1 119.3(4) . . ? C6A1 C1A1 C7D1 121.3(4) . . ? C5D C4D C3D 121.7(5) . . ? C5D C4D H4D 119.1 . . ? C3D C4D H4D 119.1 . . ? C1B1 C7A1 C5A1 111.2(4) . . ? C1B1 C7A1 H7A3 109.4 . . ? C5A1 C7A1 H7A3 109.4 . . ? C1B1 C7A1 H7A4 109.4 . . ? C5A1 C7A1 H7A4 109.4 . . ? H7A3 C7A1 H7A4 108.0 . . ? C4D C5D C6D 118.6(5) . . ? C4D C5D C7D 120.3(5) . . ? C6D C5D C7D 121.1(4) . . ? C4C1 C5C1 C6C1 118.1(5) . . ? C4C1 C5C1 C7C1 118.8(4) . . ? C6C1 C5C1 C7C1 123.0(4) . . ? C2D C1D C6D 118.6(5) . . ? C2D C1D C7C 122.2(5) . . ? C6D C1D C7C 119.3(4) . . ? C3B C2B C1B 120.8(5) . . ? C3B C2B H2B 119.6 . . ? C1B C2B H2B 119.6 . . ? C4A1 C3A1 C2A1 120.1(5) . . ? C4A1 C3A1 S1A1 120.9(4) . . ? C2A1 C3A1 S1A1 118.9(4) . . ? C2B C1B C6B 118.4(5) . . ? C2B C1B C7A 120.9(4) . . ? C6B C1B C7A 120.7(4) . . ? C6A C5A C4A 117.7(5) . . ? C6A C5A C7A 124.0(4) . . ? C4A C5A C7A 118.1(5) . . ? C3A C4A C5A 120.9(5) . . ? C3A C4A H4A 119.6 . . ? C5A C4A H4A 119.6 . . ? C6A C1A C2A 118.6(5) . . ? C6A C1A C7D 121.6(4) . . ? C2A C1A C7D 119.7(5) . . ? C5R N1R C1R 115.8(5) . . ? C10R N2R C6R 122.5(5) . . ? C10R N2R H2R 118.7 . . ? C6R N2R H2R 118.7 . . ? C11R C12R C7R 120.0(5) . . ? C11R C12R H12R 120.0 . . ? C7R C12R H12R 120.0 . . ? N2R C6R C7R 119.1(5) . . ? N2R C6R C1R 120.0(5) . . ? C7R C6R C1R 120.9(5) . . ? C12R C7R C6R 118.9(5) . . ? C12R C7R C8R 122.3(5) . . ? C6R C7R C8R 118.8(5) . . ? C9R C8R C7R 121.5(5) . . ? C9R C8R H8R 119.3 . . ? C7R C8R H8R 119.3 . . ? N2R C10R C11R 120.7(5) . . ? N2R C10R H10R 119.7 . . ? C11R C10R H10R 119.7 . . ? C3R C2R C1R 117.4(5) . . ? C3R C2R C9R 122.5(5) . . ? C1R C2R C9R 120.1(5) . . ? C4R C3R C2R 118.6(5) . . ? C4R C3R H3R 120.7 . . ? C2R C3R H3R 120.7 . . ? N1R C1R C2R 123.9(5) . . ? N1R C1R C6R 117.9(5) . . ? C2R C1R C6R 118.2(5) . . ? C12R C11R C10R 118.8(5) . . ? C12R C11R H11R 120.6 . . ? C10R C11R H11R 120.6 . . ? C8R C9R C2R 120.5(5) . . ? C8R C9R H9R 119.7 . . ? C2R C9R H9R 119.7 . . ? C3R C4R C5R 119.6(5) . . ? C3R C4R H4R 120.2 . . ? C5R C4R H4R 120.2 . . ? N1R C5R C4R 124.7(5) . . ? N1R C5R H5R 117.7 . . ? C4R C5R H5R 117.7 . . ? C10Y N2Y C6Y 122.6(5) . . ? C10Y N2Y H2Y 118.7 . . ? C6Y N2Y H2Y 118.7 . . ? C5Y N1Y C1Y 116.3(5) . . ? C6Y C7Y C12Y 118.0(5) . . ? C6Y C7Y C8Y 119.5(5) . . ? C12Y C7Y C8Y 122.5(5) . . ? C11Y C12Y C7Y 120.7(5) . . ? C11Y C12Y H12Y 119.6 . . ? C7Y C12Y H12Y 119.6 . . ? C1Y C2Y C3Y 117.1(5) . . ? C1Y C2Y C9Y 119.7(5) . . ? C3Y C2Y C9Y 123.2(5) . . ? N2Y C6Y C7Y 119.6(5) . . ? N2Y C6Y C1Y 119.4(5) . . ? C7Y C6Y C1Y 121.0(5) . . ? C4Y C3Y C2Y 118.7(5) . . ? C4Y C3Y H3Y 120.6 . . ? C2Y C3Y H3Y 120.6 . . ? N1Y C5Y C4Y 123.5(5) . . ? N1Y C5Y H5Y 118.3 . . ? C4Y C5Y H5Y 118.3 . . ? C8Y C9Y C2Y 122.2(5) . . ? C8Y C9Y H9Y 118.9 . . ? C2Y C9Y H9Y 118.9 . . ? C9Y C8Y C7Y 119.7(5) . . ? C9Y C8Y H8Y 120.2 . . ? C7Y C8Y H8Y 120.2 . . ? N1Y C1Y C2Y 124.4(5) . . ? N1Y C1Y C6Y 117.6(4) . . ? C2Y C1Y C6Y 118.0(5) . . ? C12Y C11Y C10Y 118.5(5) . . ? C12Y C11Y H11Y 120.8 . . ? C10Y C11Y H11Y 120.8 . . ? C3Y C4Y C5Y 120.0(5) . . ? C3Y C4Y H4Y 120.0 . . ? C5Y C4Y H4Y 120.0 . . ? N2Y C10Y C11Y 120.5(5) . . ? N2Y C10Y H10Y 119.7 . . ? C11Y C10Y H10Y 119.7 . . ? C5X N1X C1X 122.0(5) . . ? C5X N1X H1X 119.0 . . ? C1X N1X H1X 119.0 . . ? C3X C2X C1X 118.3(5) . . ? C3X C2X C9X 122.3(5) . . ? C1X C2X C9X 119.3(5) . . ? N2X C6X C7X 120.4(5) . . ? N2X C6X C1X 120.5(5) . . ? C7X C6X C1X 119.1(5) . . ? N1X C5X C4X 121.0(5) . . ? N1X C5X H5X 119.5 . . ? C4X C5X H5X 119.5 . . ? N1X C1X C2X 119.3(5) . . ? N1X C1X C6X 121.0(5) . . ? C2X C1X C6X 119.6(5) . . ? C9X C8X C7X 121.2(5) . . ? C9X C8X H8X 119.4 . . ? C7X C8X H8X 119.4 . . ? C8X C9X C2X 120.6(5) . . ? C8X C9X H9X 119.7 . . ? C2X C9X H9X 119.7 . . ? C4X C3X C2X 120.5(5) . . ? C4X C3X H3X 119.7 . . ? C2X C3X H3X 119.7 . . ? C6X C7X C12X 117.3(5) . . ? C6X C7X C8X 119.9(5) . . ? C12X C7X C8X 122.7(5) . . ? C3X C4X C5X 118.7(5) . . ? C3X C4X H4X 120.6 . . ? C5X C4X H4X 120.6 . . ? C10X N2X C6X 121.3(5) . . ? C10X N2X H2X 119.4 . . ? C6X N2X H2X 119.4 . . ? C11X C12X C7X 120.2(6) . . ? C11X C12X H12X 119.9 . . ? C7X C12X H12X 119.9 . . ? C12X C11X C10X 119.3(5) . . ? C12X C11X H11X 120.4 . . ? C10X C11X H11X 120.4 . . ? N2X C10X C11X 121.5(6) . . ? N2X C10X H10X 119.2 . . ? C11X C10X H10X 119.2 . . ? C10Z N2Z C6Z 122.7(5) . . ? C10Z N2Z H2Z 118.6 . . ? C6Z N2Z H2Z 118.6 . . ? C5Z N1Z C1Z 117.6(5) . . ? N2Z C10Z C11Z 120.5(6) . . ? N2Z C10Z H10Z 119.8 . . ? C11Z C10Z H10Z 119.8 . . ? C10Z C11Z C12Z 119.1(6) . . ? C10Z C11Z H11Z 120.4 . . ? C12Z C11Z H11Z 120.4 . . ? N2Z C6Z C7Z 118.9(5) . . ? N2Z C6Z C1Z 119.5(5) . . ? C7Z C6Z C1Z 121.7(5) . . ? N1Z C1Z C2Z 124.1(5) . . ? N1Z C1Z C6Z 118.0(5) . . ? C2Z C1Z C6Z 117.8(5) . . ? C11Z C12Z C7Z 120.4(5) . . ? C11Z C12Z H12Z 119.8 . . ? C7Z C12Z H12Z 119.8 . . ? C4Z C3Z C2Z 119.3(5) . . ? C4Z C3Z H3Z 120.3 . . ? C2Z C3Z H3Z 120.3 . . ? C3Z C2Z C1Z 116.7(5) . . ? C3Z C2Z C9Z 123.0(5) . . ? C1Z C2Z C9Z 120.2(5) . . ? C12Z C7Z C6Z 118.3(6) . . ? C12Z C7Z C8Z 123.2(5) . . ? C6Z C7Z C8Z 118.5(5) . . ? C3Z C4Z C5Z 120.0(6) . . ? C3Z C4Z H4Z 120.0 . . ? C5Z C4Z H4Z 120.0 . . ? C8Z C9Z C2Z 120.9(5) . . ? C8Z C9Z H9Z 119.5 . . ? C2Z C9Z H9Z 119.5 . . ? C9Z C8Z C7Z 120.9(5) . . ? C9Z C8Z H8Z 119.6 . . ? C7Z C8Z H8Z 119.5 . . ? N1Z C5Z C4Z 122.1(6) . . ? N1Z C5Z H5Z 118.9 . . ? C4Z C5Z H5Z 118.9 . . ? H7W1 O7W H7W2 114(6) . . ? H8W1 O8W H8W2 112(6) . . ? H9W1 O9W H9W2 114(6) . . ? H10W O10W H101 96(5) . . ? H111 O11W H112 108(7) . . ? H12W O12W H121 103(6) . . ? H131 O13W H132 106(7) . . ? H141 O14W H142 108(7) . . ? H15W O15W H151 103(6) . . ? H161 O16W H162 91(7) . . ? H171 O17W H172 108(7) . . ? H191 O19W H192 80(10) . . ? 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 O2C1 S1C1 C3C1 C2C1 -22.0(5) . . . . ? O3C1 S1C1 C3C1 C2C1 -144.1(4) . . . . ? O4C1 S1C1 C3C1 C2C1 98.3(4) . . . . ? O2C1 S1C1 C3C1 C4C1 161.8(4) . . . . ? O3C1 S1C1 C3C1 C4C1 39.7(5) . . . . ? O4C1 S1C1 C3C1 C4C1 -78.0(4) . . . . ? O1B C6B C5B C4B -178.9(4) . . . . ? C1B C6B C5B C4B 0.4(7) . . . . ? O1B C6B C5B C7B 0.9(7) . . . . ? C1B C6B C5B C7B -179.8(4) . . . . ? C3B C4B C5B C6B 0.7(7) . . . . ? C3B C4B C5B C7B -179.2(4) . . . . ? C4B1 C5B1 C7B1 C1C1 -106.0(5) . . . . ? C6B1 C5B1 C7B1 C1C1 72.6(6) . . . . ? C1B1 C2B1 C3B1 C4B1 -1.6(7) . . . . ? C1B1 C2B1 C3B1 S1B1 176.6(4) . . . . ? O2B1 S1B1 C3B1 C2B1 29.3(4) . . . . ? O4B1 S1B1 C3B1 C2B1 152.1(4) . . . . ? O3B1 S1B1 C3B1 C2B1 -88.7(4) . . . . ? O2B1 S1B1 C3B1 C4B1 -152.6(4) . . . . ? O4B1 S1B1 C3B1 C4B1 -29.7(5) . . . . ? O3B1 S1B1 C3B1 C4B1 89.5(4) . . . . ? C3C C2C C1C C6C 1.1(7) . . . . ? C3C C2C C1C C7B -178.2(4) . . . . ? C3C C4C C5C C6C -1.3(7) . . . . ? C3C C4C C5C C7C 178.0(4) . . . . ? C5B C4B C3B C2B -1.1(7) . . . . ? C5B C4B C3B S1B 175.0(4) . . . . ? O3B S1B C3B C4B 28.7(5) . . . . ? O2B S1B C3B C4B 151.0(4) . . . . ? O4B S1B C3B C4B -92.4(4) . . . . ? O3B S1B C3B C2B -155.1(4) . . . . ? O2B S1B C3B C2B -32.8(5) . . . . ? O4B S1B C3B C2B 83.8(4) . . . . ? C5D1 C4D1 C3D1 C2D1 0.2(7) . . . . ? C5D1 C4D1 C3D1 S1D1 175.7(4) . . . . ? O4D1 S1D1 C3D1 C4D1 9.1(5) . . . . ? O3D1 S1D1 C3D1 C4D1 131.4(4) . . . . ? O2D1 S1D1 C3D1 C4D1 -111.3(4) . . . . ? O4D1 S1D1 C3D1 C2D1 -175.3(4) . . . . ? O3D1 S1D1 C3D1 C2D1 -53.0(4) . . . . ? O2D1 S1D1 C3D1 C2D1 64.3(4) . . . . ? O1D1 C6D1 C1D1 C2D1 179.8(4) . . . . ? C5D1 C6D1 C1D1 C2D1 -1.1(7) . . . . ? O1D1 C6D1 C1D1 C7C1 -1.7(7) . . . . ? C5D1 C6D1 C1D1 C7C1 177.5(4) . . . . ? C4C1 C3C1 C2C1 C1C1 1.1(7) . . . . ? S1C1 C3C1 C2C1 C1C1 -175.1(4) . . . . ? C4B1 C5B1 C6B1 O1B1 179.2(4) . . . . ? C7B1 C5B1 C6B1 O1B1 0.5(7) . . . . ? C4B1 C5B1 C6B1 C1B1 -1.5(7) . . . . ? C7B1 C5B1 C6B1 C1B1 179.8(4) . . . . ? C5C C4C C3C C2C -1.5(7) . . . . ? C5C C4C C3C S1C 171.3(4) . . . . ? C1C C2C C3C C4C 1.5(7) . . . . ? C1C C2C C3C S1C -171.1(4) . . . . ? O2C S1C C3C C4C 156.0(4) . . . . ? O3C S1C C3C C4C 34.4(5) . . . . ? O4C S1C C3C C4C -83.8(4) . . . . ? O2C S1C C3C C2C -31.2(5) . . . . ? O3C S1C C3C C2C -152.8(4) . . . . ? O4C S1C C3C C2C 89.0(4) . . . . ? C4C C5C C6C O1C -174.4(4) . . . . ? C7C C5C C6C O1C 6.4(7) . . . . ? C4C C5C C6C C1C 4.1(7) . . . . ? C7C C5C C6C C1C -175.1(4) . . . . ? C2C C1C C6C O1C 174.5(4) . . . . ? C7B C1C C6C O1C -6.1(6) . . . . ? C2C C1C C6C C5C -4.1(7) . . . . ? C7B C1C C6C C5C 175.3(4) . . . . ? C4C C5C C7C C1D -75.2(6) . . . . ? C6C C5C C7C C1D 104.0(5) . . . . ? O1C1 C6C1 C1C1 C2C1 176.4(4) . . . . ? C5C1 C6C1 C1C1 C2C1 -2.7(7) . . . . ? O1C1 C6C1 C1C1 C7B1 -4.2(6) . . . . ? C5C1 C6C1 C1C1 C7B1 176.7(4) . . . . ? C3C1 C2C1 C1C1 C6C1 1.1(7) . . . . ? C3C1 C2C1 C1C1 C7B1 -178.3(4) . . . . ? C5B1 C7B1 C1C1 C6C1 -99.0(5) . . . . ? C5B1 C7B1 C1C1 C2C1 80.4(5) . . . . ? C2C1 C3C1 C4C1 C5C1 -1.8(7) . . . . ? S1C1 C3C1 C4C1 C5C1 174.4(4) . . . . ? C3D1 C4D1 C5D1 C6D1 -0.2(7) . . . . ? C3D1 C4D1 C5D1 C7D1 -178.5(4) . . . . ? O1D1 C6D1 C5D1 C4D1 179.8(4) . . . . ? C1D1 C6D1 C5D1 C4D1 0.7(7) . . . . ? O1D1 C6D1 C5D1 C7D1 -2.0(7) . . . . ? C1D1 C6D1 C5D1 C7D1 178.9(4) . . . . ? C1A1 C7D1 C5D1 C4D1 -110.0(5) . . . . ? C1A1 C7D1 C5D1 C6D1 71.8(6) . . . . ? C1A C2A C3A C4A 2.0(7) . . . . ? C1A C2A C3A S1A 178.4(4) . . . . ? O4A S1A C3A C2A 51.5(5) . . . . ? O3A S1A C3A C2A 173.9(4) . . . . ? O2A S1A C3A C2A -67.9(4) . . . . ? O4A S1A C3A C4A -132.1(4) . . . . ? O3A S1A C3A C4A -9.8(5) . . . . ? O2A S1A C3A C4A 108.5(4) . . . . ? C2C C1C C7B C5B 82.3(6) . . . . ? C6C C1C C7B C5B -97.0(5) . . . . ? C6B C5B C7B C1C 72.9(6) . . . . ? C4B C5B C7B C1C -107.2(5) . . . . ? C6D1 C1D1 C2D1 C3D1 1.0(7) . . . . ? C7C1 C1D1 C2D1 C3D1 -177.6(4) . . . . ? C4D1 C3D1 C2D1 C1D1 -0.6(7) . . . . ? S1D1 C3D1 C2D1 C1D1 -176.2(4) . . . . ? C2B1 C3B1 C4B1 C5B1 0.7(7) . . . . ? S1B1 C3B1 C4B1 C5B1 -177.4(4) . . . . ? C6B1 C5B1 C4B1 C3B1 0.8(7) . . . . ? C7B1 C5B1 C4B1 C3B1 179.5(4) . . . . ? C3A1 C4A1 C5A1 C6A1 -1.4(7) . . . . ? C3A1 C4A1 C5A1 C7A1 176.0(4) . . . . ? O1A1 C6A1 C5A1 C4A1 179.8(4) . . . . ? C1A1 C6A1 C5A1 C4A1 2.0(7) . . . . ? O1A1 C6A1 C5A1 C7A1 2.6(7) . . . . ? C1A1 C6A1 C5A1 C7A1 -175.2(4) . . . . ? C2D1 C1D1 C7C1 C5C1 104.7(5) . . . . ? C6D1 C1D1 C7C1 C5C1 -73.9(6) . . . . ? C1D C2D C3D C4D 0.4(8) . . . . ? C1D C2D C3D S1D 177.9(4) . . . . ? O2D S1D C3D C4D -165.7(4) . . . . ? O4D S1D C3D C4D -43.4(5) . . . . ? O3D S1D C3D C4D 74.8(5) . . . . ? O2D S1D C3D C2D 16.7(5) . . . . ? O4D S1D C3D C2D 139.0(5) . . . . ? O3D S1D C3D C2D -102.7(5) . . . . ? C3B1 C2B1 C1B1 C6B1 0.9(7) . . . . ? C3B1 C2B1 C1B1 C7A1 -175.8(4) . . . . ? O1B1 C6B1 C1B1 C2B1 -180.0(4) . . . . ? C5B1 C6B1 C1B1 C2B1 0.7(7) . . . . ? O1B1 C6B1 C1B1 C7A1 -3.2(6) . . . . ? C5B1 C6B1 C1B1 C7A1 177.4(4) . . . . ? C3A1 C2A1 C1A1 C6A1 0.5(7) . . . . ? C3A1 C2A1 C1A1 C7D1 -176.4(4) . . . . ? O1A1 C6A1 C1A1 C2A1 -179.5(4) . . . . ? C5A1 C6A1 C1A1 C2A1 -1.6(7) . . . . ? O1A1 C6A1 C1A1 C7D1 -2.8(6) . . . . ? C5A1 C6A1 C1A1 C7D1 175.2(4) . . . . ? C5D1 C7D1 C1A1 C2A1 76.3(6) . . . . ? C5D1 C7D1 C1A1 C6A1 -100.5(5) . . . . ? C2D C3D C4D C5D 0.9(8) . . . . ? S1D C3D C4D C5D -176.7(4) . . . . ? C2B1 C1B1 C7A1 C5A1 101.8(5) . . . . ? C6B1 C1B1 C7A1 C5A1 -74.8(6) . . . . ? C4A1 C5A1 C7A1 C1B1 -69.6(6) . . . . ? C6A1 C5A1 C7A1 C1B1 107.6(5) . . . . ? C3D C4D C5D C6D -1.3(8) . . . . ? C3D C4D C5D C7D 179.1(5) . . . . ? O1D C6D C5D C4D 179.0(4) . . . . ? C1D C6D C5D C4D 0.5(7) . . . . ? O1D C6D C5D C7D -1.4(7) . . . . ? C1D C6D C5D C7D -179.9(4) . . . . ? C1A C7D C5D C4D -112.2(5) . . . . ? C1A C7D C5D C6D 68.2(6) . . . . ? C3C1 C4C1 C5C1 C6C1 0.2(7) . . . . ? C3C1 C4C1 C5C1 C7C1 179.3(4) . . . . ? O1C1 C6C1 C5C1 C4C1 -177.0(4) . . . . ? C1C1 C6C1 C5C1 C4C1 2.0(7) . . . . ? O1C1 C6C1 C5C1 C7C1 3.9(7) . . . . ? C1C1 C6C1 C5C1 C7C1 -177.0(4) . . . . ? C1D1 C7C1 C5C1 C4C1 -73.7(6) . . . . ? C1D1 C7C1 C5C1 C6C1 105.4(5) . . . . ? C3D C2D C1D C6D -1.1(7) . . . . ? C3D C2D C1D C7C 178.1(5) . . . . ? O1D C6D C1D C2D -177.9(4) . . . . ? C5D C6D C1D C2D 0.7(7) . . . . ? O1D C6D C1D C7C 2.9(7) . . . . ? C5D C6D C1D C7C -178.6(4) . . . . ? C5C C7C C1D C2D 107.1(5) . . . . ? C5C C7C C1D C6D -73.7(6) . . . . ? C4B C3B C2B C1B 0.3(8) . . . . ? S1B C3B C2B C1B -176.0(4) . . . . ? C5A1 C4A1 C3A1 C2A1 0.3(7) . . . . ? C5A1 C4A1 C3A1 S1A1 -176.1(4) . . . . ? C1A1 C2A1 C3A1 C4A1 0.2(7) . . . . ? C1A1 C2A1 C3A1 S1A1 176.6(4) . . . . ? O4A1 S1A1 C3A1 C4A1 -123.7(4) . . . . ? O2A1 S1A1 C3A1 C4A1 116.1(4) . . . . ? O3A1 S1A1 C3A1 C4A1 -3.4(4) . . . . ? O4A1 S1A1 C3A1 C2A1 59.8(4) . . . . ? O2A1 S1A1 C3A1 C2A1 -60.4(4) . . . . ? O3A1 S1A1 C3A1 C2A1 -179.9(4) . . . . ? C3B C2B C1B C6B 0.8(7) . . . . ? C3B C2B C1B C7A -177.9(5) . . . . ? O1B C6B C1B C2B 178.3(4) . . . . ? C5B C6B C1B C2B -1.1(7) . . . . ? O1B C6B C1B C7A -3.1(7) . . . . ? C5B C6B C1B C7A 177.5(4) . . . . ? C5A C7A C1B C2B 103.0(5) . . . . ? C5A C7A C1B C6B -75.6(6) . . . . ? O1A C6A C5A C4A -177.6(4) . . . . ? C1A C6A C5A C4A 2.6(7) . . . . ? O1A C6A C5A C7A 6.7(7) . . . . ? C1A C6A C5A C7A -173.1(4) . . . . ? C1B C7A C5A C6A 106.9(5) . . . . ? C1B C7A C5A C4A -68.8(6) . . . . ? C2A C3A C4A C5A -2.0(7) . . . . ? S1A C3A C4A C5A -178.3(4) . . . . ? C6A C5A C4A C3A -0.3(7) . . . . ? C7A C5A C4A C3A 175.7(4) . . . . ? O1A C6A C1A C2A 177.6(4) . . . . ? C5A C6A C1A C2A -2.6(7) . . . . ? O1A C6A C1A C7D -4.7(6) . . . . ? C5A C6A C1A C7D 175.1(4) . . . . ? C3A C2A C1A C6A 0.2(7) . . . . ? C3A C2A C1A C7D -177.5(4) . . . . ? C5D C7D C1A C6A -102.0(5) . . . . ? C5D C7D C1A C2A 75.7(6) . . . . ? C10R N2R C6R C7R 0.1(7) . . . . ? C10R N2R C6R C1R -179.9(4) . . . . ? C11R C12R C7R C6R -0.4(7) . . . . ? C11R C12R C7R C8R 179.1(5) . . . . ? N2R C6R C7R C12R 0.3(7) . . . . ? C1R C6R C7R C12R -179.7(4) . . . . ? N2R C6R C7R C8R -179.2(4) . . . . ? C1R C6R C7R C8R 0.8(7) . . . . ? C12R C7R C8R C9R 179.7(5) . . . . ? C6R C7R C8R C9R -0.7(7) . . . . ? C6R N2R C10R C11R -0.5(7) . . . . ? C1R C2R C3R C4R -1.6(7) . . . . ? C9R C2R C3R C4R 177.0(5) . . . . ? C5R N1R C1R C2R 1.6(7) . . . . ? C5R N1R C1R C6R -176.8(4) . . . . ? C3R C2R C1R N1R -0.1(7) . . . . ? C9R C2R C1R N1R -178.8(5) . . . . ? C3R C2R C1R C6R 178.3(4) . . . . ? C9R C2R C1R C6R -0.4(7) . . . . ? N2R C6R C1R N1R -1.7(7) . . . . ? C7R C6R C1R N1R 178.3(4) . . . . ? N2R C6R C1R C2R 179.8(4) . . . . ? C7R C6R C1R C2R -0.2(7) . . . . ? C7R C12R C11R C10R 0.1(7) . . . . ? N2R C10R C11R C12R 0.4(8) . . . . ? C7R C8R C9R C2R 0.2(8) . . . . ? C3R C2R C9R C8R -178.2(5) . . . . ? C1R C2R C9R C8R 0.4(7) . . . . ? C2R C3R C4R C5R 1.8(8) . . . . ? C1R N1R C5R C4R -1.5(7) . . . . ? C3R C4R C5R N1R -0.2(8) . . . . ? C6Y C7Y C12Y C11Y 1.2(7) . . . . ? C8Y C7Y C12Y C11Y -178.6(5) . . . . ? C10Y N2Y C6Y C7Y 0.0(7) . . . . ? C10Y N2Y C6Y C1Y 178.5(4) . . . . ? C12Y C7Y C6Y N2Y -0.7(7) . . . . ? C8Y C7Y C6Y N2Y 179.1(4) . . . . ? C12Y C7Y C6Y C1Y -179.2(4) . . . . ? C8Y C7Y C6Y C1Y 0.6(7) . . . . ? C1Y C2Y C3Y C4Y -0.2(7) . . . . ? C9Y C2Y C3Y C4Y 178.5(5) . . . . ? C1Y N1Y C5Y C4Y -0.3(8) . . . . ? C1Y C2Y C9Y C8Y -1.2(8) . . . . ? C3Y C2Y C9Y C8Y -179.9(5) . . . . ? C2Y C9Y C8Y C7Y 0.8(8) . . . . ? C6Y C7Y C8Y C9Y -0.4(7) . . . . ? C12Y C7Y C8Y C9Y 179.3(5) . . . . ? C5Y N1Y C1Y C2Y 1.0(8) . . . . ? C5Y N1Y C1Y C6Y -179.8(5) . . . . ? C3Y C2Y C1Y N1Y -0.7(8) . . . . ? C9Y C2Y C1Y N1Y -179.5(5) . . . . ? C3Y C2Y C1Y C6Y -179.9(5) . . . . ? C9Y C2Y C1Y C6Y 1.3(7) . . . . ? N2Y C6Y C1Y N1Y 1.2(7) . . . . ? C7Y C6Y C1Y N1Y 179.7(5) . . . . ? N2Y C6Y C1Y C2Y -179.5(4) . . . . ? C7Y C6Y C1Y C2Y -1.0(7) . . . . ? C7Y C12Y C11Y C10Y -0.9(7) . . . . ? C2Y C3Y C4Y C5Y 0.8(8) . . . . ? N1Y C5Y C4Y C3Y -0.6(9) . . . . ? C6Y N2Y C10Y C11Y 0.2(7) . . . . ? C12Y C11Y C10Y N2Y 0.3(7) . . . . ? C1X N1X C5X C4X -2.6(8) . . . . ? C5X N1X C1X C2X 1.2(7) . . . . ? C5X N1X C1X C6X -176.0(5) . . . . ? C3X C2X C1X N1X 1.4(7) . . . . ? C9X C2X C1X N1X -176.6(4) . . . . ? C3X C2X C1X C6X 178.7(5) . . . . ? C9X C2X C1X C6X 0.6(7) . . . . ? N2X C6X C1X N1X -4.0(7) . . . . ? C7X C6X C1X N1X 175.1(5) . . . . ? N2X C6X C1X C2X 178.7(5) . . . . ? C7X C6X C1X C2X -2.2(7) . . . . ? C7X C8X C9X C2X -2.5(8) . . . . ? C3X C2X C9X C8X -176.3(5) . . . . ? C1X C2X C9X C8X 1.7(7) . . . . ? C1X C2X C3X C4X -2.7(7) . . . . ? C9X C2X C3X C4X 175.3(5) . . . . ? N2X C6X C7X C12X 2.6(7) . . . . ? C1X C6X C7X C12X -176.5(5) . . . . ? N2X C6X C7X C8X -179.5(5) . . . . ? C1X C6X C7X C8X 1.4(7) . . . . ? C9X C8X C7X C6X 1.0(8) . . . . ? C9X C8X C7X C12X 178.8(5) . . . . ? C2X C3X C4X C5X 1.5(7) . . . . ? N1X C5X C4X C3X 1.2(7) . . . . ? C7X C6X N2X C10X -1.8(8) . . . . ? C1X C6X N2X C10X 177.3(5) . . . . ? C6X C7X C12X C11X -1.9(8) . . . . ? C8X C7X C12X C11X -179.8(5) . . . . ? C7X C12X C11X C10X 0.4(8) . . . . ? C6X N2X C10X C11X 0.2(8) . . . . ? C12X C11X C10X N2X 0.4(8) . . . . ? C6Z N2Z C10Z C11Z 0.8(8) . . . . ? N2Z C10Z C11Z C12Z -0.2(8) . . . . ? C10Z N2Z C6Z C7Z 0.2(7) . . . . ? C10Z N2Z C6Z C1Z 179.0(5) . . . . ? C5Z N1Z C1Z C2Z 3.0(8) . . . . ? C5Z N1Z C1Z C6Z -176.1(5) . . . . ? N2Z C6Z C1Z N1Z 0.2(7) . . . . ? C7Z C6Z C1Z N1Z 178.9(5) . . . . ? N2Z C6Z C1Z C2Z -179.0(5) . . . . ? C7Z C6Z C1Z C2Z -0.3(8) . . . . ? C10Z C11Z C12Z C7Z -1.3(8) . . . . ? C4Z C3Z C2Z C1Z -3.3(8) . . . . ? C4Z C3Z C2Z C9Z 174.9(5) . . . . ? N1Z C1Z C2Z C3Z -0.2(8) . . . . ? C6Z C1Z C2Z C3Z 179.0(5) . . . . ? N1Z C1Z C2Z C9Z -178.4(5) . . . . ? C6Z C1Z C2Z C9Z 0.7(8) . . . . ? C11Z C12Z C7Z C6Z 2.2(8) . . . . ? C11Z C12Z C7Z C8Z -178.3(5) . . . . ? N2Z C6Z C7Z C12Z -1.7(7) . . . . ? C1Z C6Z C7Z C12Z 179.5(5) . . . . ? N2Z C6Z C7Z C8Z 178.8(5) . . . . ? C1Z C6Z C7Z C8Z 0.0(8) . . . . ? C2Z C3Z C4Z C5Z 3.8(8) . . . . ? C3Z C2Z C9Z C8Z -179.0(5) . . . . ? C1Z C2Z C9Z C8Z -0.9(8) . . . . ? C2Z C9Z C8Z C7Z 0.6(8) . . . . ? C12Z C7Z C8Z C9Z -179.7(5) . . . . ? C6Z C7Z C8Z C9Z -0.2(8) . . . . ? C1Z N1Z C5Z C4Z -2.5(8) . . . . ? C3Z C4Z C5Z N1Z -0.9(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 O1C1 H1C1 O2A 0.84 2.09 2.814(5) 144.1 . O1C1 H1C1 O1D1 0.84 2.34 2.862(5) 120.5 . O1C H1C O2A1 0.84 2.01 2.722(5) 142.2 1_645 O1C H1C O1D 0.84 2.39 2.876(5) 117.4 . O6W H6W1 O4C1 0.83(2) 1.77(2) 2.592(5) 171(6) . O6W H6W2 O10W 0.83(2) 1.85(2) 2.675(5) 174(6) . O1A H1A O7W 0.84 1.86 2.612(5) 148.7 1_545 O5W H5W1 O4C 0.93(7) 1.68(7) 2.612(5) 179(6) 2_676 O5W H5W2 O18W 0.78(7) 2.00(7) 2.761(8) 167(7) 2_676 O5W H5W2 O24B 0.78(7) 2.02(7) 2.773(18) 165(7) 2_676 O1B1 H1B1 O1C1 0.84 1.90 2.727(5) 167.0 . O1A1 H1A1 O8W 0.84 2.02 2.766(5) 147.8 2_575 O1D H1D O1A 0.84 2.01 2.785(5) 154.0 . O1D1 H1D1 O1A1 0.84 1.94 2.728(5) 156.7 . O4W H4W1 O3C 0.76(6) 1.89(6) 2.648(5) 173(7) 2_676 O1B H1B O1C 0.84 1.90 2.724(5) 167.8 . O3W H3W1 O12W 0.94(7) 1.80(7) 2.705(6) 161(6) 1_565 O3W H3W2 O15W 0.73(7) 1.98(7) 2.575(6) 139(7) 1_565 O1W H1W1 O16W 0.80(2) 1.98(5) 2.631(6) 137(7) 1_465 O2W H2W1 O3C1 0.90(8) 1.73(8) 2.620(6) 167(7) . O2W H2W2 O4B 0.76(8) 1.97(8) 2.637(6) 145(8) 1_565 N2R H2R O11W 0.88 1.90 2.699(6) 149.2 . N2Y H2Y O14W 0.88 1.88 2.737(6) 164.4 1_655 N1X H1X O20W 0.88 1.86 2.728(9) 169.7 . N2X H2X O20A 0.88 2.33 3.159(12) 156.8 . N2Z H2Z O9W 0.88 1.92 2.728(6) 152.0 1_546 O7W H7W1 O2D1 0.83(2) 1.99(2) 2.817(5) 179(7) . O7W H7W2 O3A1 0.83(2) 1.95(2) 2.775(5) 174(6) 1_655 O8W H8W1 O2D 0.82(2) 2.07(2) 2.886(5) 170(6) 2_675 O8W H8W2 O3A 0.81(2) 1.98(2) 2.789(5) 175(6) 2_575 O9W H9W1 O4A 0.93(7) 2.03(7) 2.899(5) 155(5) . O9W H9W2 O8W 0.79(7) 2.04(7) 2.820(6) 169(7) . O10W H10W O2B1 0.82(7) 2.04(7) 2.855(5) 176(6) 1_655 O10W H101 O12W 0.99(7) 1.82(7) 2.773(6) 162(5) 1_565 O11W H111 O4A1 0.84(2) 1.95(4) 2.691(5) 148(6) . O11W H112 O11W 0.82(2) 2.44(4) 3.159(8) 148(6) 2_485 O12W H12W O13W 0.83(2) 2.01(3) 2.782(6) 156(6) . O12W H121 O3D1 0.83(2) 1.95(2) 2.786(5) 178(6) 1_545 O13W H131 O3A1 0.91(7) 1.94(7) 2.794(6) 156(6) 1_645 O13W H132 O3B1 0.74(7) 2.17(7) 2.840(6) 152(8) 1_645 O14W H141 O4B 0.82(2) 2.16(2) 2.979(6) 178(7) . O14W H142 O3D1 0.81(2) 1.98(2) 2.791(5) 176(7) 1_545 O15W H15W O3B1 1.01(7) 2.00(7) 2.682(6) 123(5) 1_645 O15W H151 O2C 0.82(7) 2.26(7) 3.011(6) 154(7) 2_666 O16W H162 O3B 0.82(2) 2.09(4) 2.852(6) 154(7) 2_666 O17W H171 O13W 0.83(2) 2.01(2) 2.845(6) 175(8) . O17W H172 O2D1 0.82(2) 2.04(2) 2.856(6) 171(7) 1_545 O19W H191 O3A 0.84(2) 2.17(5) 2.952(8) 156(12) 1_655 O19W H192 O2B 0.83(2) 2.37(11) 2.794(7) 112(10) 1_655 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.182 _refine_diff_density_min -0.553 _refine_diff_density_rms 0.101