# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_WOL _database_code_depnum_ccdc_archive 'CCDC 883040' #TrackingRef 'CIF.txt' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H52 N2 O9 S4 W' _chemical_formula_moiety 'C28 H52 N2 O9 S4 W' _chemical_formula_weight 872.82 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 2/n 1' _symmetry_space_group_name_Hall '-P 2yac' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 20.0069(8) _cell_length_b 9.2346(4) _cell_length_c 20.0827(7) _cell_angle_alpha 90.0000 _cell_angle_beta 94.0939(12) _cell_angle_gamma 90.0000 _cell_volume 3700.9(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 32703 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.566 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776.00 _exptl_absorpt_coefficient_mu 3.399 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.487 _exptl_absorpt_correction_T_max 0.712 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 34711 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8424 _reflns_number_gt 7872 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0549 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8424 _refine_ls_number_parameters 399 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0254P)^2^+6.0554P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 2.210 _refine_diff_density_min -0.750 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.8490 6.8722 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 W1 W 0.2500 1.031350(14) 0.2500 0.01103(4) Uani 1.0 2 d . . . W2 W 0.7500 0.432561(14) 0.2500 0.01074(4) Uani 1.0 2 d . . . S1 S 0.34697(3) 0.95600(7) 0.31499(3) 0.01450(12) Uani 1.0 4 d . . . S2 S 0.19423(3) 0.94426(7) 0.34234(3) 0.01411(12) Uani 1.0 4 d . . . S3 S 0.67994(3) 0.51352(7) 0.15671(3) 0.01458(12) Uani 1.0 4 d . . . S4 S 0.65891(3) 0.50899(7) 0.31067(3) 0.01380(11) Uani 1.0 4 d . . . O1 O 0.2500 1.2182(3) 0.2500 0.0200(6) Uani 1.0 2 d . . . O2 O 0.40452(9) 0.9823(2) 0.48188(9) 0.0220(4) Uani 1.0 4 d . . . O3 O 0.40776(9) 0.7601(2) 0.43562(9) 0.0234(4) Uani 1.0 4 d . . . O4 O 0.17738(12) 0.9057(4) 0.48972(12) 0.0584(9) Uani 1.0 4 d . . . O5 O 0.28021(9) 0.8219(2) 0.51667(9) 0.0205(4) Uani 1.0 4 d . . . O6 O 0.7500 0.2449(3) 0.2500 0.0189(5) Uani 1.0 2 d . . . O7 O 0.50953(10) 0.4590(2) 0.11060(10) 0.0250(5) Uani 1.0 4 d . . . O8 O 0.54243(9) 0.6907(2) 0.10514(9) 0.0227(4) Uani 1.0 4 d . . . O9 O 0.50986(10) 0.5062(3) 0.33221(10) 0.0305(5) Uani 1.0 4 d . . . O10 O 0.47931(8) 0.6221(2) 0.23691(10) 0.0231(4) Uani 1.0 4 d . . . N1 N 0.26707(10) 1.3722(3) 0.44310(11) 0.0188(5) Uani 1.0 4 d . . . N2 N 0.56027(10) 0.0680(3) 0.23067(10) 0.0152(4) Uani 1.0 4 d . . . C1 C 0.32236(12) 0.9140(3) 0.39517(12) 0.0135(5) Uani 1.0 4 d . . . C2 C 0.25706(12) 0.9101(3) 0.40789(12) 0.0141(5) Uani 1.0 4 d . . . C3 C 0.38097(12) 0.8919(3) 0.44408(12) 0.0161(5) Uani 1.0 4 d . . . C4 C 0.47031(14) 0.7298(4) 0.47415(15) 0.0308(7) Uani 1.0 4 d . . . C5 C 0.23277(13) 0.8802(3) 0.47428(13) 0.0198(6) Uani 1.0 4 d . . . C6 C 0.26204(14) 0.7995(4) 0.58436(13) 0.0259(6) Uani 1.0 4 d . . . C7 C 0.59963(12) 0.5420(3) 0.18547(12) 0.0139(5) Uani 1.0 4 d . . . C8 C 0.59008(11) 0.5387(3) 0.25133(12) 0.0134(5) Uani 1.0 4 d . . . C9 C 0.54519(12) 0.5569(3) 0.13097(13) 0.0164(5) Uani 1.0 4 d . . . C10 C 0.48942(16) 0.7150(4) 0.05324(15) 0.0340(7) Uani 1.0 4 d . . . C11 C 0.52376(12) 0.5527(3) 0.27883(13) 0.0170(5) Uani 1.0 4 d . . . C12 C 0.41102(13) 0.6219(4) 0.25573(16) 0.0290(7) Uani 1.0 4 d . . . C13 C 0.32124(13) 1.2887(3) 0.41022(13) 0.0206(6) Uani 1.0 4 d . . . C14 C 0.39047(14) 1.3539(4) 0.41919(16) 0.0336(7) Uani 1.0 4 d . . . C15 C 0.26324(16) 1.5269(3) 0.41765(15) 0.0293(7) Uani 1.0 4 d . . . C16 C 0.25297(18) 1.5422(4) 0.34239(16) 0.0345(8) Uani 1.0 4 d . . . C17 C 0.28151(14) 1.3782(4) 0.51839(13) 0.0239(6) Uani 1.0 4 d . . . C18 C 0.28482(16) 1.2337(4) 0.55332(14) 0.0309(7) Uani 1.0 4 d . . . C19 C 0.20237(13) 1.2910(4) 0.42500(15) 0.0278(7) Uani 1.0 4 d . . . C20 C 0.14058(16) 1.3536(5) 0.4537(2) 0.0531(11) Uani 1.0 4 d . . . C21 C 0.58776(13) 0.1579(3) 0.17570(13) 0.0232(6) Uani 1.0 4 d . . . C22 C 0.57137(17) 0.1001(5) 0.10591(15) 0.0439(9) Uani 1.0 4 d . . . C23 C 0.58801(13) -0.0845(3) 0.23109(15) 0.0236(6) Uani 1.0 4 d . . . C24 C 0.66337(14) -0.0966(4) 0.23791(18) 0.0327(7) Uani 1.0 4 d . . . C25 C 0.58151(14) 0.1447(4) 0.29545(14) 0.0274(6) Uani 1.0 4 d . . . C26 C 0.5609(2) 0.0718(5) 0.35785(17) 0.0526(11) Uani 1.0 4 d . . . C27 C 0.48471(12) 0.0559(3) 0.22107(14) 0.0205(6) Uani 1.0 4 d . . . C28 C 0.44714(13) 0.1989(3) 0.22178(15) 0.0244(6) Uani 1.0 4 d . . . H4A H 0.4944 0.6530 0.4522 0.0370 Uiso 1.0 4 calc R . . H4B H 0.4609 0.6985 0.5192 0.0370 Uiso 1.0 4 calc R . . H4C H 0.4979 0.8176 0.4771 0.0370 Uiso 1.0 4 calc R . . H6A H 0.2599 0.8932 0.6071 0.0311 Uiso 1.0 4 calc R . . H6B H 0.2958 0.7382 0.6083 0.0311 Uiso 1.0 4 calc R . . H6C H 0.2182 0.7520 0.5836 0.0311 Uiso 1.0 4 calc R . . H10A H 0.4463 0.7212 0.0733 0.0408 Uiso 1.0 4 calc R . . H10B H 0.4883 0.6345 0.0214 0.0408 Uiso 1.0 4 calc R . . H10C H 0.4979 0.8057 0.0300 0.0408 Uiso 1.0 4 calc R . . H12A H 0.4099 0.6563 0.3018 0.0348 Uiso 1.0 4 calc R . . H12B H 0.3930 0.5233 0.2523 0.0348 Uiso 1.0 4 calc R . . H12C H 0.3838 0.6860 0.2258 0.0348 Uiso 1.0 4 calc R . . H13A H 0.3230 1.1891 0.4286 0.0247 Uiso 1.0 4 calc R . . H13B H 0.3083 1.2812 0.3618 0.0247 Uiso 1.0 4 calc R . . H14A H 0.3903 1.4496 0.3981 0.0403 Uiso 1.0 4 calc R . . H14B H 0.4224 1.2909 0.3984 0.0403 Uiso 1.0 4 calc R . . H14C H 0.4037 1.3635 0.4669 0.0403 Uiso 1.0 4 calc R . . H15A H 0.3052 1.5774 0.4330 0.0351 Uiso 1.0 4 calc R . . H15B H 0.2259 1.5765 0.4381 0.0351 Uiso 1.0 4 calc R . . H16A H 0.2904 1.4965 0.3215 0.0414 Uiso 1.0 4 calc R . . H16B H 0.2509 1.6451 0.3305 0.0414 Uiso 1.0 4 calc R . . H16C H 0.2110 1.4948 0.3266 0.0414 Uiso 1.0 4 calc R . . H17A H 0.3248 1.4287 0.5282 0.0287 Uiso 1.0 4 calc R . . H17B H 0.2463 1.4372 0.5375 0.0287 Uiso 1.0 4 calc R . . H18A H 0.2434 1.1798 0.5420 0.0371 Uiso 1.0 4 calc R . . H18B H 0.2901 1.2488 0.6017 0.0371 Uiso 1.0 4 calc R . . H18C H 0.3231 1.1785 0.5390 0.0371 Uiso 1.0 4 calc R . . H19A H 0.1948 1.2887 0.3758 0.0333 Uiso 1.0 4 calc R . . H19B H 0.2079 1.1896 0.4405 0.0333 Uiso 1.0 4 calc R . . H20A H 0.1332 1.4525 0.4371 0.0637 Uiso 1.0 4 calc R . . H20B H 0.1471 1.3552 0.5026 0.0637 Uiso 1.0 4 calc R . . H20C H 0.1016 1.2936 0.4401 0.0637 Uiso 1.0 4 calc R . . H21A H 0.5698 0.2575 0.1782 0.0278 Uiso 1.0 4 calc R . . H21B H 0.6371 0.1639 0.1838 0.0278 Uiso 1.0 4 calc R . . H22A H 0.5228 0.1025 0.0956 0.0527 Uiso 1.0 4 calc R . . H22B H 0.5874 0.0001 0.1032 0.0527 Uiso 1.0 4 calc R . . H22C H 0.5934 0.1602 0.0737 0.0527 Uiso 1.0 4 calc R . . H23A H 0.5697 -0.1382 0.2684 0.0283 Uiso 1.0 4 calc R . . H23B H 0.5715 -0.1329 0.1891 0.0283 Uiso 1.0 4 calc R . . H24A H 0.6805 -0.0520 0.2800 0.0392 Uiso 1.0 4 calc R . . H24B H 0.6823 -0.0467 0.2005 0.0392 Uiso 1.0 4 calc R . . H24C H 0.6763 -0.1990 0.2377 0.0392 Uiso 1.0 4 calc R . . H25A H 0.6309 0.1543 0.2987 0.0329 Uiso 1.0 4 calc R . . H25B H 0.5625 0.2437 0.2936 0.0329 Uiso 1.0 4 calc R . . H26A H 0.5803 -0.0256 0.3610 0.0631 Uiso 1.0 4 calc R . . H26B H 0.5119 0.0649 0.3562 0.0631 Uiso 1.0 4 calc R . . H26C H 0.5771 0.1286 0.3970 0.0631 Uiso 1.0 4 calc R . . H27A H 0.4690 -0.0067 0.2568 0.0246 Uiso 1.0 4 calc R . . H27B H 0.4730 0.0071 0.1779 0.0246 Uiso 1.0 4 calc R . . H28A H 0.4599 0.2596 0.1847 0.0293 Uiso 1.0 4 calc R . . H28B H 0.4585 0.2490 0.2641 0.0293 Uiso 1.0 4 calc R . . H28C H 0.3988 0.1805 0.2170 0.0293 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W1 0.01438(7) 0.01044(7) 0.00820(7) 0.0000 0.00035(5) 0.0000 W2 0.01118(6) 0.00964(7) 0.01137(7) 0.0000 0.00060(5) 0.0000 S1 0.0133(3) 0.0196(3) 0.0107(3) 0.0004(2) 0.0014(3) 0.0014(3) S2 0.0136(3) 0.0182(3) 0.0106(3) 0.0014(2) 0.0013(3) 0.0012(2) S3 0.0142(3) 0.0183(3) 0.0112(3) 0.0006(2) 0.0006(3) 0.0006(3) S4 0.0130(3) 0.0167(3) 0.0116(3) 0.0008(2) 0.0008(2) -0.0003(3) O1 0.0306(14) 0.0144(13) 0.0145(12) 0.0000 -0.0027(11) 0.0000 O2 0.0245(10) 0.0221(10) 0.0185(10) -0.0010(8) -0.0049(8) -0.0015(8) O3 0.0235(9) 0.0209(10) 0.0243(10) 0.0075(8) -0.0089(8) -0.0030(8) O4 0.0308(13) 0.120(3) 0.0259(13) 0.0270(15) 0.0151(11) 0.0332(15) O5 0.0235(9) 0.0259(11) 0.0121(9) 0.0009(8) 0.0011(7) 0.0072(8) O6 0.0182(12) 0.0121(13) 0.0265(14) 0.0000 0.0018(11) 0.0000 O7 0.0254(10) 0.0201(10) 0.0276(11) -0.0047(8) -0.0109(9) 0.0000(8) O8 0.0290(10) 0.0177(10) 0.0196(9) -0.0002(8) -0.0106(8) 0.0027(8) O9 0.0207(10) 0.0462(14) 0.0258(11) 0.0055(9) 0.0087(9) 0.0078(10) O10 0.0138(9) 0.0273(11) 0.0284(10) 0.0058(8) 0.0022(8) 0.0025(9) N1 0.0197(10) 0.0161(11) 0.0200(11) 0.0035(8) -0.0020(9) -0.0061(9) N2 0.0171(10) 0.0140(11) 0.0143(10) -0.0038(8) 0.0005(8) 0.0001(8) C1 0.0180(11) 0.0116(12) 0.0112(11) 0.0009(9) 0.0015(9) 0.0003(9) C2 0.0176(11) 0.0128(12) 0.0115(11) 0.0001(9) -0.0007(9) 0.0007(9) C3 0.0170(11) 0.0187(13) 0.0130(11) -0.0010(10) 0.0027(10) 0.0030(10) C4 0.0256(14) 0.0333(17) 0.0315(16) 0.0129(12) -0.0119(12) -0.0043(13) C5 0.0220(13) 0.0232(14) 0.0142(12) 0.0005(10) 0.0012(10) 0.0035(11) C6 0.0335(15) 0.0317(16) 0.0125(12) -0.0039(12) 0.0020(11) 0.0072(11) C7 0.0158(11) 0.0085(11) 0.0169(12) -0.0002(9) -0.0012(10) -0.0003(9) C8 0.0128(11) 0.0110(12) 0.0159(12) 0.0003(8) -0.0015(9) -0.0001(9) C9 0.0161(11) 0.0187(13) 0.0141(12) 0.0008(9) -0.0002(10) -0.0002(10) C10 0.0428(17) 0.0262(16) 0.0295(16) 0.0024(13) -0.0212(14) 0.0057(13) C11 0.0163(12) 0.0150(13) 0.0196(13) 0.0002(9) 0.0005(10) -0.0036(10) C12 0.0141(12) 0.0329(17) 0.0402(17) 0.0076(11) 0.0029(12) -0.0041(14) C13 0.0248(13) 0.0191(14) 0.0180(13) 0.0069(10) 0.0028(11) -0.0032(10) C14 0.0242(14) 0.047(2) 0.0296(16) 0.0055(13) 0.0032(13) 0.0013(14) C15 0.0388(17) 0.0156(14) 0.0323(16) 0.0077(12) -0.0058(14) -0.0058(12) C16 0.0472(19) 0.0225(16) 0.0321(17) 0.0077(13) -0.0089(15) -0.0000(13) C17 0.0249(13) 0.0278(16) 0.0185(13) 0.0021(11) -0.0017(11) -0.0094(11) C18 0.0409(17) 0.0319(17) 0.0197(14) 0.0016(13) 0.0007(13) -0.0036(12) C19 0.0219(13) 0.0334(17) 0.0271(15) -0.0016(12) -0.0049(12) -0.0087(13) C20 0.0213(15) 0.084(4) 0.053(3) 0.0045(17) -0.0002(16) -0.012(3) C21 0.0193(12) 0.0256(15) 0.0252(14) -0.0017(10) 0.0047(11) 0.0112(12) C22 0.0347(17) 0.078(3) 0.0197(15) 0.0046(18) 0.0073(14) 0.0108(17) C23 0.0258(14) 0.0114(13) 0.0338(16) -0.0027(10) 0.0033(12) -0.0001(11) C24 0.0256(14) 0.0162(15) 0.056(2) 0.0023(11) 0.0026(14) 0.0023(14) C25 0.0280(14) 0.0297(16) 0.0233(14) 0.0045(12) -0.0062(12) -0.0115(12) C26 0.057(3) 0.085(4) 0.0167(16) 0.018(2) 0.0032(16) 0.0000(17) C27 0.0161(12) 0.0220(14) 0.0235(14) -0.0060(10) 0.0027(11) 0.0013(11) C28 0.0180(12) 0.0260(15) 0.0292(15) -0.0012(11) 0.0022(11) 0.0049(12) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W1 S1 2.3643(6) yes . . W1 S1 2.3643(6) yes . 2_555 W1 S2 2.3720(7) yes . . W1 S2 2.3720(7) yes . 2_555 W1 O1 1.725(3) yes . . W2 S3 2.3788(6) yes . . W2 S3 2.3788(6) yes . 2_655 W2 S4 2.3709(7) yes . . W2 S4 2.3709(7) yes . 2_655 W2 O6 1.733(3) yes . . S1 C1 1.760(3) yes . . S2 C2 1.782(3) yes . . S3 C7 1.766(3) yes . . S4 C8 1.777(3) yes . . O2 C3 1.202(3) yes . . O3 C3 1.346(4) yes . . O3 C4 1.451(4) yes . . O4 C5 1.195(4) yes . . O5 C5 1.341(3) yes . . O5 C6 1.447(4) yes . . O7 C9 1.205(3) yes . . O8 C9 1.340(4) yes . . O8 C10 1.450(4) yes . . O9 C11 1.206(4) yes . . O10 C11 1.343(3) yes . . O10 C12 1.443(4) yes . . N1 C13 1.519(4) yes . . N1 C15 1.517(4) yes . . N1 C17 1.520(4) yes . . N1 C19 1.518(4) yes . . N2 C21 1.516(4) yes . . N2 C23 1.514(4) yes . . N2 C25 1.515(4) yes . . N2 C27 1.514(3) yes . . C1 C2 1.349(4) yes . . C1 C3 1.489(4) yes . . C2 C5 1.477(4) yes . . C7 C8 1.350(4) yes . . C7 C9 1.494(4) yes . . C8 C11 1.479(4) yes . . C13 C14 1.509(4) yes . . C15 C16 1.517(5) yes . . C17 C18 1.507(5) yes . . C19 C20 1.516(5) yes . . C21 C22 1.514(5) yes . . C23 C24 1.508(4) yes . . C25 C26 1.506(5) yes . . C27 C28 1.520(4) yes . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C6 H6A 0.980 no . . C6 H6B 0.980 no . . C6 H6C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C19 H19A 0.990 no . . C19 H19B 0.990 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.990 no . . C23 H23B 0.990 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.990 no . . C25 H25B 0.990 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.990 no . . C27 H27B 0.990 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 W1 S1 145.77(3) yes . . 2_555 S1 W1 S2 83.22(2) yes . . . S1 W1 S2 85.33(2) yes . . 2_555 S1 W1 O1 107.116(16) yes . . . S1 W1 S2 85.33(2) yes 2_555 . . S1 W1 S2 83.22(2) yes 2_555 . 2_555 S1 W1 O1 107.116(16) yes 2_555 . . S2 W1 S2 140.36(3) yes . . 2_555 S2 W1 O1 109.820(16) yes . . . S2 W1 O1 109.820(16) yes 2_555 . . S3 W2 S3 143.36(3) yes . . 2_655 S3 W2 S4 83.10(2) yes . . . S3 W2 S4 86.16(2) yes . . 2_655 S3 W2 O6 108.318(16) yes . . . S3 W2 S4 86.16(2) yes 2_655 . . S3 W2 S4 83.10(2) yes 2_655 . 2_655 S3 W2 O6 108.318(16) yes 2_655 . . S4 W2 S4 145.36(3) yes . . 2_655 S4 W2 O6 107.319(16) yes . . . S4 W2 O6 107.319(16) yes 2_655 . . W1 S1 C1 107.32(9) yes . . . W1 S2 C2 106.92(9) yes . . . W2 S3 C7 106.74(9) yes . . . W2 S4 C8 106.78(9) yes . . . C3 O3 C4 116.3(2) yes . . . C5 O5 C6 116.1(2) yes . . . C9 O8 C10 115.4(2) yes . . . C11 O10 C12 115.6(3) yes . . . C13 N1 C15 110.6(2) yes . . . C13 N1 C17 111.1(2) yes . . . C13 N1 C19 105.5(2) yes . . . C15 N1 C17 107.6(2) yes . . . C15 N1 C19 111.3(2) yes . . . C17 N1 C19 110.8(2) yes . . . C21 N2 C23 111.2(2) yes . . . C21 N2 C25 106.0(2) yes . . . C21 N2 C27 111.00(19) yes . . . C23 N2 C25 110.5(2) yes . . . C23 N2 C27 107.13(19) yes . . . C25 N2 C27 111.1(2) yes . . . S1 C1 C2 121.12(19) yes . . . S1 C1 C3 112.03(18) yes . . . C2 C1 C3 126.8(3) yes . . . S2 C2 C1 119.79(19) yes . . . S2 C2 C5 116.08(18) yes . . . C1 C2 C5 124.1(3) yes . . . O2 C3 O3 124.5(3) yes . . . O2 C3 C1 125.2(3) yes . . . O3 C3 C1 110.1(2) yes . . . O4 C5 O5 122.8(3) yes . . . O4 C5 C2 124.6(3) yes . . . O5 C5 C2 112.6(3) yes . . . S3 C7 C8 120.86(18) yes . . . S3 C7 C9 114.01(18) yes . . . C8 C7 C9 125.0(3) yes . . . S4 C8 C7 120.22(18) yes . . . S4 C8 C11 115.85(18) yes . . . C7 C8 C11 123.9(2) yes . . . O7 C9 O8 123.6(3) yes . . . O7 C9 C7 124.2(3) yes . . . O8 C9 C7 112.1(2) yes . . . O9 C11 O10 122.9(3) yes . . . O9 C11 C8 124.8(3) yes . . . O10 C11 C8 112.3(3) yes . . . N1 C13 C14 115.0(3) yes . . . N1 C15 C16 115.0(3) yes . . . N1 C17 C18 115.5(3) yes . . . N1 C19 C20 115.1(3) yes . . . N2 C21 C22 114.5(3) yes . . . N2 C23 C24 115.7(3) yes . . . N2 C25 C26 115.4(3) yes . . . N2 C27 C28 115.1(2) yes . . . O3 C4 H4A 109.481 no . . . O3 C4 H4B 109.465 no . . . O3 C4 H4C 109.477 no . . . H4A C4 H4B 109.470 no . . . H4A C4 H4C 109.474 no . . . H4B C4 H4C 109.460 no . . . O5 C6 H6A 109.476 no . . . O5 C6 H6B 109.472 no . . . O5 C6 H6C 109.471 no . . . H6A C6 H6B 109.471 no . . . H6A C6 H6C 109.473 no . . . H6B C6 H6C 109.464 no . . . O8 C10 H10A 109.473 no . . . O8 C10 H10B 109.464 no . . . O8 C10 H10C 109.467 no . . . H10A C10 H10B 109.473 no . . . H10A C10 H10C 109.471 no . . . H10B C10 H10C 109.479 no . . . O10 C12 H12A 109.481 no . . . O10 C12 H12B 109.466 no . . . O10 C12 H12C 109.473 no . . . H12A C12 H12B 109.474 no . . . H12A C12 H12C 109.475 no . . . H12B C12 H12C 109.458 no . . . N1 C13 H13A 108.515 no . . . N1 C13 H13B 108.522 no . . . C14 C13 H13A 108.519 no . . . C14 C13 H13B 108.528 no . . . H13A C13 H13B 107.524 no . . . C13 C14 H14A 109.463 no . . . C13 C14 H14B 109.475 no . . . C13 C14 H14C 109.484 no . . . H14A C14 H14B 109.470 no . . . H14A C14 H14C 109.471 no . . . H14B C14 H14C 109.464 no . . . N1 C15 H15A 108.509 no . . . N1 C15 H15B 108.520 no . . . C16 C15 H15A 108.508 no . . . C16 C15 H15B 108.511 no . . . H15A C15 H15B 107.510 no . . . C15 C16 H16A 109.476 no . . . C15 C16 H16B 109.470 no . . . C15 C16 H16C 109.477 no . . . H16A C16 H16B 109.472 no . . . H16A C16 H16C 109.462 no . . . H16B C16 H16C 109.470 no . . . N1 C17 H17A 108.407 no . . . N1 C17 H17B 108.422 no . . . C18 C17 H17A 108.409 no . . . C18 C17 H17B 108.417 no . . . H17A C17 H17B 107.456 no . . . C17 C18 H18A 109.468 no . . . C17 C18 H18B 109.474 no . . . C17 C18 H18C 109.477 no . . . H18A C18 H18B 109.469 no . . . H18A C18 H18C 109.471 no . . . H18B C18 H18C 109.468 no . . . N1 C19 H19A 108.486 no . . . N1 C19 H19B 108.478 no . . . C20 C19 H19A 108.488 no . . . C20 C19 H19B 108.491 no . . . H19A C19 H19B 107.498 no . . . C19 C20 H20A 109.473 no . . . C19 C20 H20B 109.465 no . . . C19 C20 H20C 109.472 no . . . H20A C20 H20B 109.469 no . . . H20A C20 H20C 109.475 no . . . H20B C20 H20C 109.474 no . . . N2 C21 H21A 108.629 no . . . N2 C21 H21B 108.630 no . . . C22 C21 H21A 108.641 no . . . C22 C21 H21B 108.629 no . . . H21A C21 H21B 107.577 no . . . C21 C22 H22A 109.470 no . . . C21 C22 H22B 109.469 no . . . C21 C22 H22C 109.475 no . . . H22A C22 H22B 109.475 no . . . H22A C22 H22C 109.468 no . . . H22B C22 H22C 109.471 no . . . N2 C23 H23A 108.362 no . . . N2 C23 H23B 108.356 no . . . C24 C23 H23A 108.370 no . . . C24 C23 H23B 108.368 no . . . H23A C23 H23B 107.437 no . . . C23 C24 H24A 109.464 no . . . C23 C24 H24B 109.469 no . . . C23 C24 H24C 109.462 no . . . H24A C24 H24B 109.478 no . . . H24A C24 H24C 109.479 no . . . H24B C24 H24C 109.474 no . . . N2 C25 H25A 108.430 no . . . N2 C25 H25B 108.430 no . . . C26 C25 H25A 108.429 no . . . C26 C25 H25B 108.427 no . . . H25A C25 H25B 107.475 no . . . C25 C26 H26A 109.470 no . . . C25 C26 H26B 109.475 no . . . C25 C26 H26C 109.468 no . . . H26A C26 H26B 109.470 no . . . H26A C26 H26C 109.462 no . . . H26B C26 H26C 109.482 no . . . N2 C27 H27A 108.485 no . . . N2 C27 H27B 108.484 no . . . C28 C27 H27A 108.503 no . . . C28 C27 H27B 108.490 no . . . H27A C27 H27B 107.514 no . . . C27 C28 H28A 109.469 no . . . C27 C28 H28B 109.465 no . . . C27 C28 H28C 109.469 no . . . H28A C28 H28B 109.466 no . . . H28A C28 H28C 109.485 no . . . H28B C28 H28C 109.473 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 W1 S1 C1 -81.64(5) no . . 2_555 2_555 S1 W1 S1 C1 -81.64(5) no 2_555 . . . S1 W1 S2 C2 10.81(3) no . . . . S2 W1 S1 C1 -10.34(3) no . . . . S1 W1 S2 C2 158.49(4) no . . 2_555 2_555 S2 W1 S1 C1 -152.33(4) no 2_555 . . . O1 W1 S1 C1 98.36(3) no . . . . S1 W1 S2 C2 158.49(4) no 2_555 . . . S2 W1 S1 C1 -152.33(4) no . . 2_555 2_555 S1 W1 S2 C2 10.81(3) no 2_555 . 2_555 2_555 S2 W1 S1 C1 -10.34(3) no 2_555 . 2_555 2_555 O1 W1 S1 C1 98.36(3) no . . 2_555 2_555 S2 W1 S2 C2 85.02(4) no . . 2_555 2_555 S2 W1 S2 C2 85.02(4) no 2_555 . . . O1 W1 S2 C2 -94.98(3) no . . . . O1 W1 S2 C2 -94.98(3) no . . 2_555 2_555 S3 W2 S3 C7 -86.31(5) no . . 2_655 2_655 S3 W2 S3 C7 -86.31(5) no 2_655 . . . S3 W2 S4 C8 12.78(3) no . . . . S4 W2 S3 C7 -12.32(3) no . . . . S3 W2 S4 C8 157.69(4) no . . 2_655 2_655 S4 W2 S3 C7 -159.33(4) no 2_655 . . . O6 W2 S3 C7 93.69(3) no . . . . S3 W2 S4 C8 157.69(4) no 2_655 . . . S4 W2 S3 C7 -159.33(4) no . . 2_655 2_655 S3 W2 S4 C8 12.78(3) no 2_655 . 2_655 2_655 S4 W2 S3 C7 -12.32(3) no 2_655 . 2_655 2_655 O6 W2 S3 C7 93.69(3) no . . 2_655 2_655 S4 W2 S4 C8 85.69(5) no . . 2_655 2_655 S4 W2 S4 C8 85.69(5) no 2_655 . . . O6 W2 S4 C8 -94.31(3) no . . . . O6 W2 S4 C8 -94.31(3) no . . 2_655 2_655 W1 S1 C1 C2 8.2(2) no . . . . W1 S1 C1 C3 -169.24(11) no . . . . W1 S2 C2 C1 -10.07(19) no . . . . W1 S2 C2 C5 169.32(12) no . . . . W2 S3 C7 C8 9.97(19) no . . . . W2 S3 C7 C9 -165.34(11) no . . . . W2 S4 C8 C7 -11.79(19) no . . . . W2 S4 C8 C11 165.76(12) no . . . . C4 O3 C3 O2 -1.7(4) no . . . . C4 O3 C3 C1 172.57(19) no . . . . C6 O5 C5 O4 -3.8(4) no . . . . C6 O5 C5 C2 175.4(2) no . . . . C10 O8 C9 O7 4.6(4) no . . . . C10 O8 C9 C7 -178.2(2) no . . . . C12 O10 C11 O9 -7.6(4) no . . . . C12 O10 C11 C8 171.4(2) no . . . . C13 N1 C15 C16 55.1(3) no . . . . C15 N1 C13 C14 57.1(3) no . . . . C13 N1 C17 C18 -60.8(3) no . . . . C17 N1 C13 C14 -62.3(3) no . . . . C13 N1 C19 C20 178.9(2) no . . . . C19 N1 C13 C14 177.60(19) no . . . . C15 N1 C17 C18 178.0(2) no . . . . C17 N1 C15 C16 176.7(2) no . . . . C15 N1 C19 C20 -61.0(3) no . . . . C19 N1 C15 C16 -61.8(3) no . . . . C17 N1 C19 C20 58.6(3) no . . . . C19 N1 C17 C18 56.1(3) no . . . . C21 N2 C23 C24 56.6(3) no . . . . C23 N2 C21 C22 60.5(3) no . . . . C21 N2 C25 C26 -178.56(19) no . . . . C25 N2 C21 C22 -179.44(19) no . . . . C21 N2 C27 C28 -60.5(3) no . . . . C27 N2 C21 C22 -58.7(3) no . . . . C23 N2 C25 C26 -58.0(3) no . . . . C25 N2 C23 C24 -60.8(3) no . . . . C23 N2 C27 C28 177.9(2) no . . . . C27 N2 C23 C24 178.1(2) no . . . . C25 N2 C27 C28 57.1(3) no . . . . C27 N2 C25 C26 60.8(3) no . . . . S1 C1 C2 S2 1.3(3) no . . . . S1 C1 C2 C5 -178.05(15) no . . . . S1 C1 C3 O2 96.5(3) no . . . . S1 C1 C3 O3 -77.7(3) no . . . . C2 C1 C3 O2 -80.8(4) no . . . . C2 C1 C3 O3 105.0(3) no . . . . C3 C1 C2 S2 178.4(2) no . . . . C3 C1 C2 C5 -1.0(4) no . . . . S2 C2 C5 O4 -15.9(4) no . . . . S2 C2 C5 O5 164.88(16) no . . . . C1 C2 C5 O4 163.5(3) no . . . . C1 C2 C5 O5 -15.7(4) no . . . . S3 C7 C8 S4 1.2(3) no . . . . S3 C7 C8 C11 -176.12(15) no . . . . S3 C7 C9 O7 96.0(3) no . . . . S3 C7 C9 O8 -81.2(3) no . . . . C8 C7 C9 O7 -79.1(4) no . . . . C8 C7 C9 O8 103.7(3) no . . . . C9 C7 C8 S4 176.00(19) no . . . . C9 C7 C8 C11 -1.4(4) no . . . . S4 C8 C11 O9 -22.3(4) no . . . . S4 C8 C11 O10 158.67(15) no . . . . C7 C8 C11 O9 155.2(3) no . . . . C7 C8 C11 O10 -23.9(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 W1 C1 3.342(3) no . 2_555 W1 C2 3.356(3) no . 2_555 W2 C7 3.346(3) no . 2_655 W2 C8 3.348(3) no . 2_655 S1 O2 3.4738(19) no . . S1 O3 3.194(2) no . . S2 O4 3.024(3) no . . S3 O7 3.505(2) no . . S3 O8 3.3033(19) no . . S4 O9 3.044(3) no . . O2 O5 3.019(3) no . . O2 C2 3.276(3) no . . O2 C4 2.688(4) no . . O2 C5 3.556(4) no . . O3 O5 3.175(3) no . . O3 C2 3.329(3) no . . O4 C1 3.579(4) no . . O4 C6 2.643(4) no . . O5 C1 2.772(3) no . . O5 C3 2.651(4) no . . O7 O10 3.048(3) no . . O7 C8 3.237(3) no . . O7 C10 2.648(4) no . . O7 C11 3.480(4) no . . O8 O10 3.078(3) no . . O8 C8 3.331(3) no . . O9 C7 3.574(4) no . . O9 C12 2.641(4) no . . O10 C7 2.786(3) no . . O10 C9 2.651(4) no . . C3 C5 3.070(4) no . . C9 C11 3.031(4) no . . C13 C16 2.989(4) no . . C13 C18 3.057(4) no . . C14 C15 3.004(5) no . . C14 C16 3.516(5) no . . C14 C17 3.065(5) no . . C15 C20 3.060(5) no . . C16 C19 3.066(5) no . . C17 C20 3.027(5) no . . C18 C19 3.006(4) no . . C18 C20 3.568(5) no . . C21 C24 3.017(4) no . . C21 C28 3.047(4) no . . C22 C23 3.036(5) no . . C22 C27 3.016(5) no . . C23 C26 3.009(5) no . . C24 C25 3.042(5) no . . C25 C28 3.016(4) no . . C26 C27 3.048(5) no . . S1 C12 3.577(4) no . . S1 C27 3.570(3) no . 1_565 O1 C13 3.486(3) no . . O1 C13 3.486(3) no . 2_555 O1 C16 3.519(4) no . . O1 C16 3.519(4) no . 2_555 O2 C13 3.536(4) no . . O2 C26 3.282(4) no . 3_666 O4 C22 3.264(5) no . 4_465 O5 C15 3.376(4) no . 1_545 O6 C6 3.377(3) no . 3_666 O6 C6 3.377(3) no . 4_564 O6 C21 3.566(3) no . . O6 C21 3.566(3) no . 2_655 O6 C24 3.599(4) no . . O6 C24 3.599(4) no . 2_655 O7 C20 3.329(4) no . 2_545 O7 C21 3.405(4) no . . O7 C22 3.541(5) no . . O7 C28 3.565(4) no . . O8 C23 3.348(4) no . 1_565 O9 C14 3.366(4) no . 1_545 O10 C23 3.481(4) no . 1_565 C1 C13 3.473(4) no . . C2 C15 3.546(4) no . 1_545 C4 C14 3.477(4) no . 3_676 C5 C15 3.523(4) no . 1_545 C6 O6 3.377(3) no . 3_666 C7 C21 3.559(4) no . . C7 C23 3.580(4) no . 1_565 C8 C23 3.502(4) no . 1_565 C12 S1 3.577(4) no . . C13 O1 3.486(3) no . . C13 O2 3.536(4) no . . C13 C1 3.473(4) no . . C14 O9 3.366(4) no . 1_565 C14 C4 3.477(4) no . 3_676 C15 O5 3.376(4) no . 1_565 C15 C2 3.546(4) no . 1_565 C15 C5 3.523(4) no . 1_565 C16 O1 3.519(4) no . . C20 O7 3.329(4) no . 2_565 C21 O6 3.566(3) no . . C21 O7 3.405(4) no . . C21 C7 3.559(4) no . . C22 O4 3.264(5) no . 4_564 C22 O7 3.541(5) no . . C23 O8 3.348(4) no . 1_545 C23 O10 3.481(4) no . 1_545 C23 C7 3.580(4) no . 1_545 C23 C8 3.502(4) no . 1_545 C24 O6 3.599(4) no . . C24 C24 3.466(4) no . 2_655 C26 O2 3.282(4) no . 3_666 C27 S1 3.570(3) no . 1_545 C28 O7 3.565(4) no . . O2 H4B 2.9298 no . . O2 H4C 2.4161 no . . O4 H6A 2.7814 no . . O4 H6B 3.5872 no . . O4 H6C 2.4523 no . . O7 H10A 2.8089 no . . O7 H10B 2.4310 no . . O7 H10C 3.5885 no . . O9 H12A 2.4741 no . . O9 H12B 2.7440 no . . O9 H12C 3.5931 no . . O10 H10A 3.4288 no . . N1 H14A 2.7789 no . . N1 H14B 3.3812 no . . N1 H14C 2.7414 no . . N1 H16A 2.7683 no . . N1 H16B 3.3856 no . . N1 H16C 2.7647 no . . N1 H18A 2.7313 no . . N1 H18B 3.3835 no . . N1 H18C 2.8035 no . . N1 H20A 2.7740 no . . N1 H20B 2.7611 no . . N1 H20C 3.3862 no . . N2 H22A 2.7803 no . . N2 H22B 2.7270 no . . N2 H22C 3.3761 no . . N2 H24A 2.7671 no . . N2 H24B 2.7670 no . . N2 H24C 3.3820 no . . N2 H26A 2.7582 no . . N2 H26B 2.7642 no . . N2 H26C 3.3791 no . . N2 H28A 2.7839 no . . N2 H28B 2.7539 no . . N2 H28C 3.3860 no . . C3 H4A 3.1612 no . . C3 H4B 2.7705 no . . C3 H4C 2.4819 no . . C5 H6A 2.6858 no . . C5 H6B 3.1728 no . . C5 H6C 2.5287 no . . C9 H10A 2.6891 no . . C9 H10B 2.5091 no . . C9 H10C 3.1653 no . . C11 H12A 2.5436 no . . C11 H12B 2.6462 no . . C11 H12C 3.1720 no . . C13 H15A 2.7281 no . . C13 H15B 3.3420 no . . C13 H16A 2.6613 no . . C13 H16C 3.2842 no . . C13 H17A 2.6952 no . . C13 H17B 3.3488 no . . C13 H18A 3.3205 no . . C13 H18C 2.7771 no . . C13 H19A 2.5749 no . . C13 H19B 2.5578 no . . C14 H15A 2.7048 no . . C14 H16A 3.0052 no . . C14 H17A 2.7215 no . . C14 H18C 3.2700 no . . C15 H13A 3.3421 no . . C15 H13B 2.7132 no . . C15 H14A 2.6958 no . . C15 H14C 3.2788 no . . C15 H17A 2.6218 no . . C15 H17B 2.5907 no . . C15 H19A 2.6940 no . . C15 H19B 3.3476 no . . C15 H20A 2.7463 no . . C15 H20B 3.3746 no . . C16 H13B 2.6692 no . . C16 H14A 3.0153 no . . C16 H19A 2.7195 no . . C16 H20A 3.2707 no . . C17 H13A 2.6843 no . . C17 H13B 3.3491 no . . C17 H14A 3.4289 no . . C17 H14C 2.7238 no . . C17 H15A 2.5819 no . . C17 H15B 2.6335 no . . C17 H19A 3.3451 no . . C17 H19B 2.7045 no . . C17 H20A 3.3548 no . . C17 H20B 2.6942 no . . C18 H13A 2.7023 no . . C18 H14C 3.2694 no . . C18 H19B 2.6765 no . . C18 H20B 3.0811 no . . C19 H13A 2.5867 no . . C19 H13B 2.5487 no . . C19 H15A 3.3478 no . . C19 H15B 2.6884 no . . C19 H16A 3.3986 no . . C19 H16C 2.7441 no . . C19 H17A 3.3439 no . . C19 H17B 2.7239 no . . C19 H18A 2.6400 no . . C19 H18C 3.3713 no . . C20 H15B 2.7071 no . . C20 H16C 3.2738 no . . C20 H17B 2.7192 no . . C20 H18A 3.0703 no . . C21 H23A 3.3423 no . . C21 H23B 2.7211 no . . C21 H24A 3.3222 no . . C21 H24B 2.6942 no . . C21 H25A 2.5585 no . . C21 H25B 2.5812 no . . C21 H27A 3.3413 no . . C21 H27B 2.6889 no . . C21 H28A 2.7428 no . . C21 H28B 3.3468 no . . C22 H23B 2.7241 no . . C22 H24B 3.1251 no . . C22 H27B 2.6664 no . . C22 H28A 3.1857 no . . C23 H21A 3.3438 no . . C23 H21B 2.6943 no . . C23 H22A 3.4033 no . . C23 H22B 2.6835 no . . C23 H25A 2.6978 no . . C23 H25B 3.3341 no . . C23 H26A 2.6800 no . . C23 H26B 3.3290 no . . C23 H27A 2.5750 no . . C23 H27B 2.6081 no . . C24 H21B 2.6759 no . . C24 H22B 3.1366 no . . C24 H25A 2.7191 no . . C24 H26A 3.1445 no . . C25 H21A 2.5696 no . . C25 H21B 2.5786 no . . C25 H23A 2.6755 no . . C25 H23B 3.3336 no . . C25 H24A 2.7218 no . . C25 H24B 3.3722 no . . C25 H27A 2.7161 no . . C25 H27B 3.3421 no . . C25 H28A 3.3496 no . . C25 H28B 2.6752 no . . C26 H23A 2.6579 no . . C26 H24A 3.1642 no . . C26 H27A 2.7375 no . . C26 H28B 3.1409 no . . C27 H21A 2.7039 no . . C27 H21B 3.3425 no . . C27 H22A 2.7177 no . . C27 H22B 3.2835 no . . C27 H23A 2.6037 no . . C27 H23B 2.5737 no . . C27 H25A 3.3410 no . . C27 H25B 2.6880 no . . C27 H26A 3.3694 no . . C27 H26B 2.7310 no . . C28 H21A 2.7172 no . . C28 H22A 3.1699 no . . C28 H25B 2.6644 no . . C28 H26B 3.1624 no . . H10A H12C 3.4050 no . . H13A H14A 2.8440 no . . H13A H14B 2.3192 no . . H13A H14C 2.3686 no . . H13A H16A 3.5927 no . . H13A H17A 2.9808 no . . H13A H17B 3.5879 no . . H13A H18A 2.8721 no . . H13A H18C 2.2198 no . . H13A H19A 2.8574 no . . H13A H19B 2.3319 no . . H13B H14A 2.3380 no . . H13B H14B 2.3491 no . . H13B H14C 2.8449 no . . H13B H15A 3.0886 no . . H13B H15B 3.5862 no . . H13B H16A 2.1669 no . . H13B H16B 3.5922 no . . H13B H16C 2.8268 no . . H13B H19A 2.3097 no . . H13B H19B 2.7751 no . . H14A H15A 2.2254 no . . H14A H16A 2.4716 no . . H14A H16B 3.5127 no . . H14A H17A 3.0114 no . . H14B H16A 3.5189 no . . H14C H15A 2.8381 no . . H14C H17A 2.1550 no . . H14C H18C 2.8187 no . . H15A H16A 2.3591 no . . H15A H16B 2.3425 no . . H15A H16C 2.8509 no . . H15A H17A 2.3637 no . . H15A H17B 2.7973 no . . H15A H19A 3.5981 no . . H15B H16A 2.8508 no . . H15B H16B 2.3396 no . . H15B H16C 2.3620 no . . H15B H17A 2.9217 no . . H15B H17B 2.3856 no . . H15B H19A 2.9847 no . . H15B H19B 3.5913 no . . H15B H20A 2.1798 no . . H15B H20B 2.9381 no . . H16A H19A 2.9715 no . . H16C H19A 2.1795 no . . H16C H20A 2.8271 no . . H17A H18A 2.8417 no . . H17A H18B 2.3592 no . . H17A H18C 2.3211 no . . H17A H19B 3.5840 no . . H17B H18A 2.3803 no . . H17B H18B 2.3016 no . . H17B H18C 2.8400 no . . H17B H19B 3.0654 no . . H17B H20A 2.9259 no . . H17B H20B 2.1928 no . . H18A H19A 3.5545 no . . H18A H19B 2.1103 no . . H18A H20B 2.5974 no . . H18A H20C 3.5367 no . . H18B H19B 3.5664 no . . H18B H20B 3.5085 no . . H18C H19B 2.9290 no . . H19A H20A 2.3536 no . . H19A H20B 2.8494 no . . H19A H20C 2.3442 no . . H19B H20A 2.8493 no . . H19B H20B 2.3639 no . . H19B H20C 2.3341 no . . H21A H22A 2.3371 no . . H21A H22B 2.8492 no . . H21A H22C 2.3616 no . . H21A H25A 2.7997 no . . H21A H25B 2.3359 no . . H21A H27B 3.0157 no . . H21A H28A 2.2113 no . . H21A H28B 2.9127 no . . H21B H22A 2.8480 no . . H21B H22B 2.3801 no . . H21B H22C 2.3195 no . . H21B H23A 3.5790 no . . H21B H23B 3.0437 no . . H21B H24A 2.8674 no . . H21B H24B 2.1601 no . . H21B H24C 3.5901 no . . H21B H25A 2.3213 no . . H21B H25B 2.8470 no . . H21B H27B 3.5823 no . . H22A H23B 2.9899 no . . H22A H27B 2.1759 no . . H22A H28A 2.6843 no . . H22B H23A 3.5956 no . . H22B H23B 2.1595 no . . H22B H24B 2.6602 no . . H22B H27B 2.8256 no . . H22C H24B 3.5569 no . . H22C H27B 3.5913 no . . H23A H24A 2.3508 no . . H23A H24B 2.8427 no . . H23A H24C 2.3301 no . . H23A H25A 3.0097 no . . H23A H25B 3.5672 no . . H23A H26A 2.1277 no . . H23A H26B 2.8736 no . . H23A H26C 3.5642 no . . H23A H27A 2.3508 no . . H23A H27B 2.8893 no . . H23B H24A 2.8428 no . . H23B H24B 2.3510 no . . H23B H24C 2.3300 no . . H23B H25A 3.5944 no . . H23B H26A 3.5836 no . . H23B H27A 2.7946 no . . H23B H27B 2.3541 no . . H24A H25A 2.1928 no . . H24A H26A 2.6813 no . . H24B H25A 2.9460 no . . H25A H26A 2.3517 no . . H25A H26B 2.8414 no . . H25A H26C 2.3266 no . . H25A H28B 3.5780 no . . H25B H26A 2.8415 no . . H25B H26B 2.3468 no . . H25B H26C 2.3314 no . . H25B H27A 3.0319 no . . H25B H27B 3.5753 no . . H25B H28A 2.8941 no . . H25B H28B 2.1216 no . . H25B H28C 3.5649 no . . H26A H27A 2.9505 no . . H26B H27A 2.2176 no . . H26B H28B 2.6773 no . . H27A H28A 2.8525 no . . H27A H28B 2.3756 no . . H27A H28C 2.3319 no . . H27B H28A 2.3509 no . . H27B H28B 2.8533 no . . H27B H28C 2.3558 no . . W1 H13B 3.3698 no . . W1 H13B 3.3698 no . 2_555 W1 H28C 3.3884 no . 1_565 W1 H28C 3.3884 no . 2_565 W2 H6B 3.4343 no . 3_666 W2 H6B 3.4343 no . 4_564 W2 H21B 3.5495 no . . W2 H21B 3.5495 no . 2_655 S1 H12A 3.0599 no . . S1 H12C 3.1866 no . . S1 H13A 3.1975 no . . S1 H13B 3.2566 no . . S1 H16B 3.4815 no . 1_545 S1 H26B 3.4928 no . 1_565 S1 H27A 2.8018 no . 1_565 S1 H28C 3.0883 no . 1_565 S2 H12C 3.1137 no . 2_555 S2 H16B 3.0023 no . 1_545 S2 H19A 3.2505 no . . S2 H19B 3.0037 no . . S2 H27B 3.3911 no . 2_565 S2 H28C 3.0541 no . 2_565 S3 H6B 3.4696 no . 4_564 S3 H6C 2.9860 no . 4_564 S3 H17B 2.8552 no . 4_574 S3 H18B 3.3533 no . 4_574 S3 H20B 3.3461 no . 4_574 S3 H21A 3.2820 no . . S3 H21B 3.3949 no . . S3 H24C 3.1167 no . 1_565 S4 H6B 2.9104 no . 3_666 S4 H17A 3.2806 no . 3_676 S4 H17B 3.5090 no . 3_676 S4 H18B 2.9803 no . 3_676 S4 H24C 3.1012 no . 1_565 S4 H25A 3.3291 no . . S4 H25B 3.1226 no . . O1 H13B 2.5239 no . . O1 H13B 2.5239 no . 2_555 O1 H16A 3.0254 no . . O1 H16A 3.0254 no . 2_555 O1 H16C 3.1099 no . . O1 H16C 3.1099 no . 2_555 O1 H19A 2.9019 no . . O1 H19A 2.9019 no . 2_555 O1 H28C 3.1153 no . 1_565 O1 H28C 3.1153 no . 2_565 O2 H4C 2.7702 no . 3_676 O2 H13A 2.6836 no . . O2 H14B 3.3383 no . . O2 H14C 3.5324 no . . O2 H18C 2.7418 no . . O2 H26A 3.1738 no . 3_666 O2 H26B 3.5133 no . 1_565 O2 H26B 3.5751 no . 3_666 O2 H26C 2.6415 no . 3_666 O3 H12A 2.8565 no . . O3 H14A 2.9790 no . 1_545 O3 H15A 2.6540 no . 1_545 O3 H26C 3.5083 no . 3_666 O4 H10A 3.1907 no . 2_555 O4 H15B 3.3770 no . 1_545 O4 H18A 3.0084 no . . O4 H19B 2.8827 no . . O4 H22B 3.1272 no . 4_465 O4 H22C 2.5391 no . 4_465 O5 H15A 2.8800 no . 1_545 O5 H15B 2.9261 no . 1_545 O5 H18A 3.4313 no . . O5 H18C 3.4240 no . . O5 H26C 3.2655 no . 3_666 O6 H6A 3.1598 no . 3_666 O6 H6A 3.1598 no . 4_564 O6 H6B 3.0549 no . 3_666 O6 H6B 3.0549 no . 4_564 O6 H6C 3.3578 no . 3_666 O6 H6C 3.3578 no . 4_564 O6 H21B 2.6461 no . . O6 H21B 2.6461 no . 2_655 O6 H24A 3.1521 no . . O6 H24A 3.1521 no . 2_655 O6 H24B 3.1438 no . . O6 H24B 3.1438 no . 2_655 O6 H25A 2.7689 no . . O6 H25A 2.7689 no . 2_655 O7 H10B 2.7910 no . 3_665 O7 H20A 2.9461 no . 2_545 O7 H20C 2.8264 no . 2_545 O7 H21A 2.5547 no . . O7 H22A 3.3180 no . . O7 H22C 3.3394 no . . O7 H28A 2.6083 no . . O8 H20B 3.0697 no . 4_574 O8 H22B 2.9966 no . 1_565 O8 H23B 2.3862 no . 1_565 O8 H27B 3.5907 no . 1_565 O9 H4A 2.8017 no . . O9 H4B 3.5463 no . 3_666 O9 H14A 2.8634 no . 1_545 O9 H14B 3.0185 no . 1_545 O9 H25B 2.7753 no . . O9 H28B 2.8927 no . . O10 H23A 2.8997 no . 1_565 O10 H23B 3.1133 no . 1_565 O10 H27A 3.4590 no . 1_565 O10 H28A 3.5216 no . . O10 H28B 3.5182 no . . C1 H12A 3.5659 no . . C1 H13A 2.6273 no . . C1 H13B 3.4638 no . . C1 H15A 3.2242 no . 1_545 C1 H16B 3.1038 no . 1_545 C1 H19B 3.5842 no . . C2 H13A 2.9110 no . . C2 H15A 3.2486 no . 1_545 C2 H15B 3.2095 no . 1_545 C2 H16B 2.8972 no . 1_545 C2 H19B 2.8549 no . . C3 H13A 2.9872 no . . C3 H15A 3.2763 no . 1_545 C3 H18C 3.5063 no . . C3 H26C 3.2479 no . 3_666 C4 H14A 3.3533 no . 1_545 C4 H14B 3.2268 no . 3_676 C4 H14C 2.8418 no . 3_676 C4 H26C 3.1078 no . 3_666 C5 H13A 3.5325 no . . C5 H15A 3.2830 no . 1_545 C5 H15B 2.8977 no . 1_545 C5 H18A 3.0830 no . . C5 H18C 3.4941 no . . C5 H19B 2.9706 no . . C5 H22C 3.5640 no . 4_465 C6 H17B 3.4833 no . 1_545 C6 H21B 3.3268 no . 4_465 C6 H22C 3.3870 no . 4_465 C6 H25A 3.0926 no . 3_666 C6 H26C 3.2819 no . 3_666 C7 H21A 2.6961 no . . C7 H21B 3.5723 no . . C7 H23A 3.4632 no . 1_565 C7 H23B 3.0562 no . 1_565 C7 H24C 2.9904 no . 1_565 C8 H21A 2.9968 no . . C8 H23A 3.0335 no . 1_565 C8 H23B 3.2906 no . 1_565 C8 H24C 2.9975 no . 1_565 C8 H25B 2.9187 no . . C9 H10B 3.5557 no . 3_665 C9 H20B 3.4951 no . 4_574 C9 H21A 2.9531 no . . C9 H23B 3.1236 no . 1_565 C9 H28A 3.4465 no . . C10 H20A 3.4642 no . 2_545 C10 H20B 3.4444 no . 4_574 C10 H20C 3.3058 no . 4_574 C10 H22A 3.4251 no . 3_665 C10 H22B 3.3911 no . 1_565 C10 H22C 3.1570 no . 3_665 C10 H23B 3.3869 no . 1_565 C11 H21A 3.5534 no . . C11 H23A 3.0105 no . 1_565 C11 H23B 3.5822 no . 1_565 C11 H25B 2.9663 no . . C11 H28A 3.4915 no . . C11 H28B 3.0990 no . . C12 H14A 3.3240 no . 1_545 C12 H16A 3.0597 no . 1_545 C12 H16B 3.5691 no . 2_545 C12 H16C 3.0804 no . 2_545 C12 H28B 3.5734 no . . C14 H4A 3.4927 no . 1_565 C14 H4A 3.3355 no . 3_676 C14 H4B 3.1758 no . 3_676 C14 H4C 3.3422 no . 3_676 C16 H12A 3.4630 no . 1_565 C16 H12B 3.4460 no . 1_565 C16 H12B 3.3740 no . 2_565 C16 H12C 3.2551 no . 2_565 C16 H16A 3.3696 no . 2_555 C16 H16B 3.5953 no . 2_555 C16 H16C 3.5462 no . 2_555 C18 H6A 3.3735 no . . C19 H28C 3.5278 no . 2_565 C20 H10B 3.4251 no . 4_475 C20 H28A 3.4240 no . 2_565 C21 H6C 3.4081 no . 4_564 C22 H6C 3.2991 no . 4_564 C22 H10C 3.3998 no . 1_545 C22 H10C 3.0950 no . 3_665 C24 H18B 3.5759 no . 3_666 C24 H24A 3.1962 no . 2_655 C24 H24B 3.2765 no . 2_655 C24 H24C 3.3467 no . 2_655 C25 H6B 3.2029 no . 3_666 C26 H4B 3.3086 no . 3_666 C26 H6B 3.3895 no . 3_666 C26 H14B 3.5709 no . 1_545 C28 H12B 3.2581 no . . C28 H19A 3.4339 no . 2_545 C28 H20C 3.4401 no . 2_545 H4A O9 2.8017 no . . H4A C14 3.4927 no . 1_545 H4A C14 3.3355 no . 3_676 H4A H4A 3.4134 no . 3_666 H4A H4B 3.4043 no . 3_666 H4A H12A 3.3558 no . . H4A H14A 2.9542 no . 1_545 H4A H14B 3.3654 no . 3_676 H4A H14C 3.2571 no . 1_545 H4A H14C 2.5189 no . 3_676 H4B O9 3.5463 no . 3_666 H4B C14 3.1758 no . 3_676 H4B C26 3.3086 no . 3_666 H4B H4A 3.4043 no . 3_666 H4B H14A 3.5633 no . 1_545 H4B H14A 3.5763 no . 3_676 H4B H14B 2.7663 no . 3_676 H4B H14C 3.4364 no . 1_545 H4B H14C 2.7646 no . 3_676 H4B H26B 3.3379 no . 3_666 H4B H26C 2.4796 no . 3_666 H4C O2 2.7702 no . 3_676 H4C C14 3.3422 no . 3_676 H4C H4C 3.4911 no . 3_676 H4C H14B 3.0382 no . 3_676 H4C H14C 2.7614 no . 3_676 H4C H26A 3.2866 no . 1_565 H4C H26B 3.3597 no . 1_565 H4C H26B 3.5375 no . 3_666 H4C H26C 3.0713 no . 3_666 H6A O6 3.1598 no . 3_666 H6A C18 3.3735 no . . H6A H18A 2.9601 no . . H6A H18B 3.3428 no . . H6A H18C 3.2647 no . . H6A H21B 3.0379 no . 4_465 H6A H22B 3.5843 no . 4_465 H6A H22C 3.3871 no . 4_465 H6A H24A 2.8866 no . 3_666 H6A H24B 2.8910 no . 4_465 H6A H25A 2.8205 no . 3_666 H6A H26A 3.4411 no . 3_666 H6A H26C 3.2753 no . 3_666 H6B W2 3.4343 no . 3_666 H6B S3 3.4696 no . 4_465 H6B S4 2.9104 no . 3_666 H6B O6 3.0549 no . 3_666 H6B C25 3.2029 no . 3_666 H6B C26 3.3895 no . 3_666 H6B H17A 3.3511 no . 1_545 H6B H17B 3.2439 no . 1_545 H6B H25A 2.4969 no . 3_666 H6B H25B 3.3404 no . 3_666 H6B H26C 2.8351 no . 3_666 H6C S3 2.9860 no . 4_465 H6C O6 3.3578 no . 3_666 H6C C21 3.4081 no . 4_465 H6C C22 3.2991 no . 4_465 H6C H15B 3.3540 no . 1_545 H6C H17B 3.1134 no . 1_545 H6C H21B 2.7853 no . 4_465 H6C H22B 3.5202 no . 4_465 H6C H22C 2.6200 no . 4_465 H10A O4 3.1907 no . 2_555 H10A H20A 2.9468 no . 2_545 H10A H22C 3.1958 no . 3_665 H10A H23B 3.5582 no . 1_565 H10A H27B 3.3919 no . 1_565 H10B O7 2.7910 no . 3_665 H10B C9 3.5557 no . 3_665 H10B C20 3.4251 no . 4_574 H10B H10B 2.6811 no . 3_665 H10B H20A 3.1175 no . 2_545 H10B H20A 3.5515 no . 4_574 H10B H20B 3.2270 no . 4_574 H10B H20C 2.9608 no . 4_574 H10B H22A 3.3751 no . 3_665 H10B H22C 3.0761 no . 3_665 H10C C22 3.3998 no . 1_565 H10C C22 3.0950 no . 3_665 H10C H20B 3.4144 no . 4_574 H10C H20C 2.9892 no . 4_574 H10C H22A 3.0666 no . 1_565 H10C H22A 2.6643 no . 3_665 H10C H22B 2.8669 no . 1_565 H10C H22B 3.5530 no . 3_665 H10C H22C 2.6870 no . 3_665 H10C H23B 3.4689 no . 1_565 H10C H27B 3.5701 no . 1_565 H12A S1 3.0599 no . . H12A O3 2.8565 no . . H12A C1 3.5659 no . . H12A C16 3.4630 no . 1_545 H12A H4A 3.3558 no . . H12A H14A 2.7649 no . 1_545 H12A H15A 3.5557 no . 1_545 H12A H16A 2.8598 no . 1_545 H12A H16B 3.2740 no . 1_545 H12A H27A 3.4723 no . 1_565 H12B C16 3.4460 no . 1_545 H12B C16 3.3740 no . 2_545 H12B C28 3.2581 no . . H12B H14A 3.0100 no . 1_545 H12B H16A 2.5709 no . 1_545 H12B H16B 3.5285 no . 1_545 H12B H16B 3.4112 no . 2_545 H12B H16C 2.5367 no . 2_545 H12B H28A 3.1348 no . . H12B H28B 2.8544 no . . H12B H28C 3.2477 no . . H12C S1 3.1866 no . . H12C S2 3.1137 no . 2_555 H12C C16 3.2551 no . 2_545 H12C H16A 3.2799 no . 1_545 H12C H16B 3.5259 no . 1_545 H12C H16B 2.8726 no . 2_545 H12C H16C 2.7451 no . 2_545 H12C H27A 3.3452 no . 1_565 H13A S1 3.1975 no . . H13A O2 2.6836 no . . H13A C1 2.6273 no . . H13A C2 2.9110 no . . H13A C3 2.9872 no . . H13A C5 3.5325 no . . H13B W1 3.3698 no . . H13B S1 3.2566 no . . H13B O1 2.5239 no . . H13B C1 3.4638 no . . H14A O3 2.9790 no . 1_565 H14A O9 2.8634 no . 1_565 H14A C4 3.3533 no . 1_565 H14A C12 3.3240 no . 1_565 H14A H4A 2.9542 no . 1_565 H14A H4B 3.5633 no . 1_565 H14A H4B 3.5763 no . 3_676 H14A H12A 2.7649 no . 1_565 H14A H12B 3.0100 no . 1_565 H14B O2 3.3383 no . . H14B O9 3.0185 no . 1_565 H14B C4 3.2268 no . 3_676 H14B C26 3.5709 no . 1_565 H14B H4A 3.3654 no . 3_676 H14B H4B 2.7663 no . 3_676 H14B H4C 3.0382 no . 3_676 H14B H26B 2.9141 no . 1_565 H14B H26C 3.4396 no . 1_565 H14B H28B 2.8665 no . 1_565 H14C O2 3.5324 no . . H14C C4 2.8418 no . 3_676 H14C H4A 3.2571 no . 1_565 H14C H4A 2.5189 no . 3_676 H14C H4B 3.4364 no . 1_565 H14C H4B 2.7646 no . 3_676 H14C H4C 2.7614 no . 3_676 H15A O3 2.6540 no . 1_565 H15A O5 2.8800 no . 1_565 H15A C1 3.2242 no . 1_565 H15A C2 3.2486 no . 1_565 H15A C3 3.2763 no . 1_565 H15A C5 3.2830 no . 1_565 H15A H12A 3.5557 no . 1_565 H15B O4 3.3770 no . 1_565 H15B O5 2.9261 no . 1_565 H15B C2 3.2095 no . 1_565 H15B C5 2.8977 no . 1_565 H15B H6C 3.3540 no . 1_565 H16A O1 3.0254 no . . H16A C12 3.0597 no . 1_565 H16A C16 3.3696 no . 2_555 H16A H12A 2.8598 no . 1_565 H16A H12B 2.5709 no . 1_565 H16A H12C 3.2799 no . 1_565 H16A H16A 3.1931 no . 2_555 H16A H16B 3.3944 no . 2_555 H16A H16C 2.9714 no . 2_555 H16B S1 3.4815 no . 1_565 H16B S2 3.0023 no . 1_565 H16B C1 3.1038 no . 1_565 H16B C2 2.8972 no . 1_565 H16B C12 3.5691 no . 2_565 H16B C16 3.5953 no . 2_555 H16B H12A 3.2740 no . 1_565 H16B H12B 3.5285 no . 1_565 H16B H12B 3.4112 no . 2_565 H16B H12C 3.5259 no . 1_565 H16B H12C 2.8726 no . 2_565 H16B H16A 3.3944 no . 2_555 H16B H16B 3.2309 no . 2_555 H16B H16C 3.5779 no . 2_555 H16C O1 3.1099 no . . H16C C12 3.0804 no . 2_565 H16C C16 3.5462 no . 2_555 H16C H12B 2.5367 no . 2_565 H16C H12C 2.7451 no . 2_565 H16C H16A 2.9714 no . 2_555 H16C H16B 3.5779 no . 2_555 H16C H16C 3.5475 no . 2_555 H17A S4 3.2806 no . 3_676 H17A H6B 3.3511 no . 1_565 H17B S3 2.8552 no . 4_475 H17B S4 3.5090 no . 3_676 H17B C6 3.4833 no . 1_565 H17B H6B 3.2439 no . 1_565 H17B H6C 3.1134 no . 1_565 H18A O4 3.0084 no . . H18A O5 3.4313 no . . H18A C5 3.0830 no . . H18A H6A 2.9601 no . . H18B S3 3.3533 no . 4_475 H18B S4 2.9803 no . 3_676 H18B C24 3.5759 no . 3_666 H18B H6A 3.3428 no . . H18B H24A 3.0149 no . 3_666 H18B H24B 3.5621 no . 4_465 H18B H24C 3.2805 no . 3_666 H18B H26A 3.3543 no . 3_666 H18C O2 2.7418 no . . H18C O5 3.4240 no . . H18C C3 3.5063 no . . H18C C5 3.4941 no . . H18C H6A 3.2647 no . . H18C H26A 3.0342 no . 3_666 H19A S2 3.2505 no . . H19A O1 2.9019 no . . H19A C28 3.4339 no . 2_565 H19A H28A 3.2537 no . 2_565 H19A H28C 2.7341 no . 2_565 H19B S2 3.0037 no . . H19B O4 2.8827 no . . H19B C1 3.5842 no . . H19B C2 2.8549 no . . H19B C5 2.9706 no . . H20A O7 2.9461 no . 2_565 H20A C10 3.4642 no . 2_565 H20A H10A 2.9468 no . 2_565 H20A H10B 3.1175 no . 2_565 H20A H10B 3.5515 no . 4_475 H20A H28A 3.4595 no . 2_565 H20B S3 3.3461 no . 4_475 H20B O8 3.0697 no . 4_475 H20B C9 3.4951 no . 4_475 H20B C10 3.4444 no . 4_475 H20B H10B 3.2270 no . 4_475 H20B H10C 3.4144 no . 4_475 H20C O7 2.8264 no . 2_565 H20C C10 3.3058 no . 4_475 H20C C28 3.4401 no . 2_565 H20C H10B 2.9608 no . 4_475 H20C H10C 2.9892 no . 4_475 H20C H22A 3.0921 no . 2_565 H20C H28A 2.7303 no . 2_565 H20C H28C 3.3234 no . 2_565 H21A S3 3.2820 no . . H21A O7 2.5547 no . . H21A C7 2.6961 no . . H21A C8 2.9968 no . . H21A C9 2.9531 no . . H21A C11 3.5534 no . . H21B W2 3.5495 no . . H21B S3 3.3949 no . . H21B O6 2.6461 no . . H21B C6 3.3268 no . 4_564 H21B C7 3.5723 no . . H21B H6A 3.0379 no . 4_564 H21B H6C 2.7853 no . 4_564 H22A O7 3.3180 no . . H22A C10 3.4251 no . 3_665 H22A H10B 3.3751 no . 3_665 H22A H10C 3.0666 no . 1_545 H22A H10C 2.6643 no . 3_665 H22A H20C 3.0921 no . 2_545 H22B O4 3.1272 no . 4_564 H22B O8 2.9966 no . 1_545 H22B C10 3.3911 no . 1_545 H22B H6A 3.5843 no . 4_564 H22B H6C 3.5202 no . 4_564 H22B H10C 2.8669 no . 1_545 H22B H10C 3.5530 no . 3_665 H22C O4 2.5391 no . 4_564 H22C O7 3.3394 no . . H22C C5 3.5640 no . 4_564 H22C C6 3.3870 no . 4_564 H22C C10 3.1570 no . 3_665 H22C H6A 3.3871 no . 4_564 H22C H6C 2.6200 no . 4_564 H22C H10A 3.1958 no . 3_665 H22C H10B 3.0761 no . 3_665 H22C H10C 2.6870 no . 3_665 H23A O10 2.8997 no . 1_545 H23A C7 3.4632 no . 1_545 H23A C8 3.0335 no . 1_545 H23A C11 3.0105 no . 1_545 H23B O8 2.3862 no . 1_545 H23B O10 3.1133 no . 1_545 H23B C7 3.0562 no . 1_545 H23B C8 3.2906 no . 1_545 H23B C9 3.1236 no . 1_545 H23B C10 3.3869 no . 1_545 H23B C11 3.5822 no . 1_545 H23B H10A 3.5582 no . 1_545 H23B H10C 3.4689 no . 1_545 H24A O6 3.1521 no . . H24A C24 3.1962 no . 2_655 H24A H6A 2.8866 no . 3_666 H24A H18B 3.0149 no . 3_666 H24A H24A 3.1085 no . 2_655 H24A H24B 2.7460 no . 2_655 H24A H24C 3.2124 no . 2_655 H24B O6 3.1438 no . . H24B C24 3.2765 no . 2_655 H24B H6A 2.8910 no . 4_564 H24B H18B 3.5621 no . 4_564 H24B H24A 2.7460 no . 2_655 H24B H24B 3.2451 no . 2_655 H24B H24C 3.3207 no . 2_655 H24C S3 3.1167 no . 1_545 H24C S4 3.1012 no . 1_545 H24C C7 2.9904 no . 1_545 H24C C8 2.9975 no . 1_545 H24C C24 3.3467 no . 2_655 H24C H18B 3.2805 no . 3_666 H24C H24A 3.2124 no . 2_655 H24C H24B 3.3207 no . 2_655 H24C H24C 2.9557 no . 2_655 H25A S4 3.3291 no . . H25A O6 2.7689 no . . H25A C6 3.0926 no . 3_666 H25A H6A 2.8205 no . 3_666 H25A H6B 2.4969 no . 3_666 H25B S4 3.1226 no . . H25B O9 2.7753 no . . H25B C8 2.9187 no . . H25B C11 2.9663 no . . H25B H6B 3.3404 no . 3_666 H26A O2 3.1738 no . 3_666 H26A H4C 3.2866 no . 1_545 H26A H6A 3.4411 no . 3_666 H26A H18B 3.3543 no . 3_666 H26A H18C 3.0342 no . 3_666 H26B S1 3.4928 no . 1_545 H26B O2 3.5133 no . 1_545 H26B O2 3.5751 no . 3_666 H26B H4B 3.3379 no . 3_666 H26B H4C 3.3597 no . 1_545 H26B H4C 3.5375 no . 3_666 H26B H14B 2.9141 no . 1_545 H26C O2 2.6415 no . 3_666 H26C O3 3.5083 no . 3_666 H26C O5 3.2655 no . 3_666 H26C C3 3.2479 no . 3_666 H26C C4 3.1078 no . 3_666 H26C C6 3.2819 no . 3_666 H26C H4B 2.4796 no . 3_666 H26C H4C 3.0713 no . 3_666 H26C H6A 3.2753 no . 3_666 H26C H6B 2.8351 no . 3_666 H26C H14B 3.4396 no . 1_545 H27A S1 2.8018 no . 1_545 H27A O10 3.4590 no . 1_545 H27A H12A 3.4723 no . 1_545 H27A H12C 3.3452 no . 1_545 H27B S2 3.3911 no . 2_545 H27B O8 3.5907 no . 1_545 H27B H10A 3.3919 no . 1_545 H27B H10C 3.5701 no . 1_545 H28A O7 2.6083 no . . H28A O10 3.5216 no . . H28A C9 3.4465 no . . H28A C11 3.4915 no . . H28A C20 3.4240 no . 2_545 H28A H12B 3.1348 no . . H28A H19A 3.2537 no . 2_545 H28A H20A 3.4595 no . 2_545 H28A H20C 2.7303 no . 2_545 H28B O9 2.8927 no . . H28B O10 3.5182 no . . H28B C11 3.0990 no . . H28B C12 3.5734 no . . H28B H12B 2.8544 no . . H28B H14B 2.8665 no . 1_545 H28C W1 3.3884 no . 1_545 H28C S1 3.0883 no . 1_545 H28C S2 3.0541 no . 2_545 H28C O1 3.1153 no . 1_545 H28C C19 3.5278 no . 2_545 H28C H12B 3.2477 no . . H28C H19A 2.7341 no . 2_545 H28C H20C 3.3234 no . 2_545 data_WO2L _database_code_depnum_ccdc_archive 'CCDC 883041' #TrackingRef 'CIF.txt' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C56 H104 N4 O20 S8 W2' _chemical_formula_moiety 'C56 H104 N4 O20 S8 W2' _chemical_formula_weight 1777.63 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 21.7443(7) _cell_length_b 10.8658(3) _cell_length_c 31.2865(9) _cell_angle_alpha 90.0000 _cell_angle_beta 98.9885(9) _cell_angle_gamma 90.0000 _cell_volume 7301.2(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 35170 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3616.00 _exptl_absorpt_coefficient_mu 3.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.460 _exptl_absorpt_correction_T_max 0.933 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 66105 _diffrn_reflns_av_R_equivalents 0.0835 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 16579 _reflns_number_gt 10555 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.0951 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10660 _refine_ls_number_parameters 915 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 4.420 _refine_diff_density_min -2.570 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 W(1) W 0.113090(10) 0.74876(3) 0.101900(10) 0.01899(8) Uani 1.0 4 d . . . W(2) W 0.25393(2) 0.70188(3) 0.602800(10) 0.02569(10) Uani 1.0 4 d . . . S(1) S 0.01149(9) 0.65437(16) 0.08345(6) 0.0237(6) Uani 1.0 4 d . . . S(2) S 0.12005(9) 0.57611(16) 0.16034(6) 0.0239(6) Uani 1.0 4 d . . . S(3) S 0.22490(9) 0.76331(16) 0.12551(6) 0.0241(6) Uani 1.0 4 d . . . S(4) S 0.15307(9) 0.57296(16) 0.05563(6) 0.0229(6) Uani 1.0 4 d . . . S(5) S 0.15154(10) 0.61056(17) 0.58217(6) 0.0296(6) Uani 1.0 4 d . . . S(6) S 0.24912(9) 0.55610(16) 0.66959(6) 0.0246(6) Uani 1.0 4 d . . . S(7) S 0.36463(10) 0.71781(17) 0.63184(6) 0.0312(6) Uani 1.0 4 d . . . S(8) S 0.29610(9) 0.50181(16) 0.57102(6) 0.0262(6) Uani 1.0 4 d . . . O(1) O 0.0916(2) 0.8305(4) 0.05404(14) 0.0205(14) Uani 1.0 4 d . . . O(2) O 0.1075(3) 0.8601(4) 0.14086(13) 0.0250(15) Uani 1.0 4 d . . . O(3) O -0.0775(3) 0.4259(5) 0.14935(17) 0.0364(18) Uani 1.0 4 d . . . O(4) O -0.1041(3) 0.5405(5) 0.08981(16) 0.0299(16) Uani 1.0 4 d . . . O(5) O 0.0531(3) 0.3242(5) 0.19131(16) 0.0390(19) Uani 1.0 4 d . . . O(6) O 0.0196(3) 0.4844(4) 0.22636(15) 0.0279(16) Uani 1.0 4 d . . . O(7) O 0.3608(3) 0.5470(5) 0.10174(17) 0.0357(17) Uani 1.0 4 d . . . O(8) O 0.3560(3) 0.7119(5) 0.14435(15) 0.0299(16) Uani 1.0 4 d . . . O(9) O 0.2639(3) 0.3506(5) 0.08287(16) 0.0311(17) Uani 1.0 4 d . . . O(10) O 0.2747(3) 0.4519(5) 0.02162(16) 0.0317(17) Uani 1.0 4 d . . . O(11) O 0.2422(3) 0.7648(5) 0.55076(17) 0.0423(19) Uani 1.0 4 d . . . O(12) O 0.2425(3) 0.8276(5) 0.63556(15) 0.0410(18) Uani 1.0 4 d . . . O(13) O 0.0432(3) 0.4526(5) 0.65566(16) 0.0309(17) Uani 1.0 4 d . . . O(14) O 0.0295(3) 0.5284(5) 0.58776(17) 0.0361(18) Uani 1.0 4 d . . . O(15) O 0.1608(3) 0.3227(5) 0.70063(15) 0.0305(17) Uani 1.0 4 d . . . O(16) O 0.1449(3) 0.5021(5) 0.73300(15) 0.0293(16) Uani 1.0 4 d . . . O(17) O 0.5065(3) 0.5407(5) 0.59712(17) 0.0368(18) Uani 1.0 4 d . . . O(18) O 0.4988(3) 0.6864(5) 0.64637(16) 0.0357(18) Uani 1.0 4 d . . . O(19) O 0.4210(3) 0.3131(5) 0.58018(16) 0.0343(17) Uani 1.0 4 d . . . O(20) O 0.4151(3) 0.4368(5) 0.52242(15) 0.0309(16) Uani 1.0 4 d . . . N(1) N 0.0648(3) 0.1999(5) 0.05469(18) 0.0229(18) Uani 1.0 4 d . . . N(2) N 0.2760(3) 0.3552(6) 0.22128(19) 0.032(2) Uani 1.0 4 d . . . N(3) N 0.6830(3) 0.3284(6) 0.56596(18) 0.0266(19) Uani 1.0 4 d . . . N(4) N 0.9177(3) 0.1576(5) 0.72121(17) 0.0209(17) Uani 1.0 4 d . . . C(1) C -0.0016(4) 0.5532(6) 0.1249(2) 0.020(2) Uani 1.0 4 d . . . C(2) C 0.0454(4) 0.5228(6) 0.1568(3) 0.022(2) Uani 1.0 4 d . . . C(3) C -0.0639(4) 0.5001(6) 0.1234(3) 0.022(3) Uani 1.0 4 d . . . C(4) C -0.1664(4) 0.4888(8) 0.0846(3) 0.047(3) Uani 1.0 4 d . . . C(5) C 0.0391(4) 0.4304(7) 0.1919(3) 0.026(3) Uani 1.0 4 d . . . C(6) C 0.0129(4) 0.4017(7) 0.2620(3) 0.041(3) Uani 1.0 4 d . . . C(7) C 0.2626(4) 0.6425(6) 0.1028(3) 0.021(2) Uani 1.0 4 d . . . C(8) C 0.2308(4) 0.5606(6) 0.0749(2) 0.021(2) Uani 1.0 4 d . . . C(9) C 0.3303(4) 0.6257(7) 0.1150(3) 0.025(3) Uani 1.0 4 d . . . C(10) C 0.4225(4) 0.6960(8) 0.1574(3) 0.035(3) Uani 1.0 4 d . . . C(11) C 0.2596(4) 0.4438(7) 0.0613(3) 0.022(3) Uani 1.0 4 d . . . C(12) C 0.3009(4) 0.3409(8) 0.0060(3) 0.045(3) Uani 1.0 4 d . . . C(13) C 0.1299(4) 0.5352(6) 0.6276(3) 0.026(3) Uani 1.0 4 d . . . C(14) C 0.1723(4) 0.5110(6) 0.6631(3) 0.021(2) Uani 1.0 4 d . . . C(15) C 0.0648(4) 0.5011(7) 0.6265(3) 0.031(3) Uani 1.0 4 d . . . C(16) C -0.0359(4) 0.4973(8) 0.5839(3) 0.051(4) Uani 1.0 4 d . . . C(17) C 0.1573(4) 0.4347(7) 0.7003(3) 0.024(3) Uani 1.0 4 d . . . C(18) C 0.1337(4) 0.4303(7) 0.7704(3) 0.041(3) Uani 1.0 4 d . . . C(19) C 0.4060(4) 0.6030(7) 0.6082(3) 0.025(3) Uani 1.0 4 d . . . C(20) C 0.3755(4) 0.5132(7) 0.5826(3) 0.025(3) Uani 1.0 4 d . . . C(21) C 0.4742(4) 0.6042(7) 0.6162(3) 0.028(3) Uani 1.0 4 d . . . C(22) C 0.5647(4) 0.6916(8) 0.6542(3) 0.042(3) Uani 1.0 4 d . . . C(23) C 0.4076(4) 0.4106(7) 0.5632(3) 0.024(3) Uani 1.0 4 d . . . C(24) C 0.4383(5) 0.3385(8) 0.4982(3) 0.047(3) Uani 1.0 4 d . . . C(25) C 0.0329(4) 0.3245(6) 0.0560(3) 0.028(3) Uani 1.0 4 d . . . C(26) C -0.0340(4) 0.3307(8) 0.0349(3) 0.039(3) Uani 1.0 4 d . . . C(27) C 0.0738(4) 0.1665(7) 0.0087(3) 0.032(3) Uani 1.0 4 d . . . C(28) C 0.1196(5) 0.2492(8) -0.0100(3) 0.051(3) Uani 1.0 4 d . . . C(29) C 0.1265(4) 0.2102(7) 0.0841(3) 0.027(3) Uani 1.0 4 d . . . C(30) C 0.1694(4) 0.0998(7) 0.0842(3) 0.041(3) Uani 1.0 4 d . . . C(31) C 0.0250(4) 0.0978(7) 0.0693(3) 0.031(3) Uani 1.0 4 d . . . C(32) C 0.0087(4) 0.1145(8) 0.1138(3) 0.049(3) Uani 1.0 4 d . . . C(33) C 0.2307(4) 0.2829(7) 0.1890(3) 0.041(3) Uani 1.0 4 d . . . C(34) C 0.2237(5) 0.1489(8) 0.2005(3) 0.067(4) Uani 1.0 4 d . . . C(35) C 0.3414(4) 0.3036(7) 0.2252(3) 0.035(3) Uani 1.0 4 d . . . C(36) C 0.3715(5) 0.3122(8) 0.1853(3) 0.050(3) Uani 1.0 4 d . . . C(37) C 0.2743(4) 0.4869(7) 0.2053(3) 0.032(3) Uani 1.0 4 d . . . C(38) C 0.3172(4) 0.5748(7) 0.2315(3) 0.044(3) Uani 1.0 4 d . . . C(39) C 0.2570(4) 0.3500(8) 0.2663(3) 0.039(3) Uani 1.0 4 d . . . C(40) C 0.1906(5) 0.3903(9) 0.2684(3) 0.061(4) Uani 1.0 4 d . . . C(41) C 0.6775(4) 0.2229(7) 0.5340(3) 0.032(3) Uani 1.0 4 d . . . C(42) C 0.6336(4) 0.2417(7) 0.4932(3) 0.040(3) Uani 1.0 4 d . . . C(43) C 0.7155(4) 0.4381(7) 0.5495(3) 0.038(3) Uani 1.0 4 d . . . C(44) C 0.7814(4) 0.4175(8) 0.5431(3) 0.048(3) Uani 1.0 4 d . . . C(45) C 0.7195(4) 0.2820(7) 0.6086(3) 0.031(3) Uani 1.0 4 d . . . C(46) C 0.7258(4) 0.3744(8) 0.6449(3) 0.045(3) Uani 1.0 4 d . . . C(47) C 0.6191(4) 0.3738(7) 0.5726(3) 0.032(3) Uani 1.0 4 d . . . C(48) C 0.5799(4) 0.2776(7) 0.5905(3) 0.041(3) Uani 1.0 4 d . . . C(49) C 0.8835(4) 0.1966(7) 0.6777(2) 0.028(3) Uani 1.0 4 d . . . C(50) C 0.8896(4) 0.3334(7) 0.6680(3) 0.043(3) Uani 1.0 4 d . . . C(51) C 0.9857(4) 0.1958(7) 0.7279(3) 0.028(3) Uani 1.0 4 d . . . C(52) C 1.0229(4) 0.1472(8) 0.6943(3) 0.042(3) Uani 1.0 4 d . . . C(53) C 0.9122(4) 0.0186(6) 0.7225(3) 0.031(3) Uani 1.0 4 d . . . C(54) C 0.9418(5) -0.0410(7) 0.7646(3) 0.055(4) Uani 1.0 4 d . . . C(55) C 0.8882(4) 0.2161(7) 0.7575(3) 0.030(3) Uani 1.0 4 d . . . C(56) C 0.8201(4) 0.1873(7) 0.7574(3) 0.035(3) Uani 1.0 4 d . . . H(1) H -0.1678 0.4175 0.0669 0.0577 Uiso 1.0 4 calc R . . H(2) H -0.1958 0.5473 0.0713 0.0577 Uiso 1.0 4 calc R . . H(3) H -0.1762 0.4668 0.1121 0.0577 Uiso 1.0 4 calc R . . H(4) H -0.0282 0.3695 0.2578 0.0502 Uiso 1.0 4 calc R . . H(5) H 0.0205 0.4449 0.2887 0.0502 Uiso 1.0 4 calc R . . H(6) H 0.0419 0.3361 0.2625 0.0502 Uiso 1.0 4 calc R . . H(7) H 0.4296 0.6441 0.1821 0.0420 Uiso 1.0 4 calc R . . H(8) H 0.4411 0.7740 0.1644 0.0419 Uiso 1.0 4 calc R . . H(9) H 0.4403 0.6597 0.1345 0.0419 Uiso 1.0 4 calc R . . H(10) H 0.3449 0.3426 0.0138 0.0559 Uiso 1.0 4 calc R . . H(11) H 0.2905 0.3373 -0.0246 0.0560 Uiso 1.0 4 calc R . . H(12) H 0.2847 0.2704 0.0184 0.0559 Uiso 1.0 4 calc R . . H(13) H -0.0420 0.4163 0.5726 0.0595 Uiso 1.0 4 calc R . . H(14) H -0.0597 0.5538 0.5650 0.0596 Uiso 1.0 4 calc R . . H(15) H -0.0487 0.5009 0.6116 0.0596 Uiso 1.0 4 calc R . . H(16) H 0.0908 0.4102 0.7680 0.0510 Uiso 1.0 4 calc R . . H(17) H 0.1458 0.4778 0.7958 0.0510 Uiso 1.0 4 calc R . . H(18) H 0.1576 0.3568 0.7721 0.0509 Uiso 1.0 4 calc R . . H(19) H 0.5805 0.6349 0.6763 0.0502 Uiso 1.0 4 calc R . . H(20) H 0.5779 0.7724 0.6629 0.0501 Uiso 1.0 4 calc R . . H(21) H 0.5799 0.6708 0.6283 0.0502 Uiso 1.0 4 calc R . . H(22) H 0.4825 0.3413 0.5022 0.0570 Uiso 1.0 4 calc R . . H(23) H 0.4223 0.3478 0.4683 0.0570 Uiso 1.0 4 calc R . . H(24) H 0.4252 0.2616 0.5081 0.0570 Uiso 1.0 4 calc R . . H(25) H 0.0344 0.3470 0.0854 0.0341 Uiso 1.0 4 calc R . . H(26) H 0.0557 0.3827 0.0420 0.0342 Uiso 1.0 4 calc R . . H(27) H -0.0357 0.3520 0.0053 0.0460 Uiso 1.0 4 calc R . . H(28) H -0.0561 0.3902 0.0488 0.0461 Uiso 1.0 4 calc R . . H(29) H -0.0523 0.2520 0.0370 0.0461 Uiso 1.0 4 calc R . . H(30) H 0.0879 0.0839 0.0083 0.0375 Uiso 1.0 4 calc R . . H(31) H 0.0347 0.1741 -0.0094 0.0376 Uiso 1.0 4 calc R . . H(32) H 0.0986 0.3185 -0.0239 0.0625 Uiso 1.0 4 calc R . . H(33) H 0.1392 0.2046 -0.0302 0.0626 Uiso 1.0 4 calc R . . H(34) H 0.1502 0.2761 0.0132 0.0625 Uiso 1.0 4 calc R . . H(35) H 0.1477 0.2796 0.0750 0.0316 Uiso 1.0 4 calc R . . H(36) H 0.1187 0.2232 0.1128 0.0316 Uiso 1.0 4 calc R . . H(37) H 0.1615 0.0440 0.1061 0.0482 Uiso 1.0 4 calc R . . H(38) H 0.2117 0.1254 0.0898 0.0482 Uiso 1.0 4 calc R . . H(39) H 0.1615 0.0602 0.0568 0.0482 Uiso 1.0 4 calc R . . H(40) H -0.0127 0.0947 0.0494 0.0372 Uiso 1.0 4 calc R . . H(41) H 0.0466 0.0220 0.0687 0.0372 Uiso 1.0 4 calc R . . H(42) H 0.0397 0.0765 0.1344 0.0598 Uiso 1.0 4 calc R . . H(43) H -0.0307 0.0787 0.1156 0.0599 Uiso 1.0 4 calc R . . H(44) H 0.0073 0.2001 0.1198 0.0599 Uiso 1.0 4 calc R . . H(45) H 0.1908 0.3197 0.1875 0.0481 Uiso 1.0 4 calc R . . H(46) H 0.2438 0.2878 0.1615 0.0481 Uiso 1.0 4 calc R . . H(47) H 0.2534 0.1024 0.1881 0.0761 Uiso 1.0 4 calc R . . H(48) H 0.1830 0.1192 0.1901 0.0762 Uiso 1.0 4 calc R . . H(49) H 0.2318 0.1409 0.2311 0.0761 Uiso 1.0 4 calc R . . H(50) H 0.3668 0.3464 0.2478 0.0415 Uiso 1.0 4 calc R . . H(51) H 0.3395 0.2191 0.2326 0.0415 Uiso 1.0 4 calc R . . H(52) H 0.3620 0.2406 0.1681 0.0613 Uiso 1.0 4 calc R . . H(53) H 0.4153 0.3191 0.1933 0.0612 Uiso 1.0 4 calc R . . H(54) H 0.3560 0.3828 0.1691 0.0612 Uiso 1.0 4 calc R . . H(55) H 0.2838 0.4867 0.1767 0.0387 Uiso 1.0 4 calc R . . H(56) H 0.2331 0.5167 0.2049 0.0387 Uiso 1.0 4 calc R . . H(57) H 0.2972 0.6104 0.2534 0.0540 Uiso 1.0 4 calc R . . H(58) H 0.3292 0.6379 0.2135 0.0539 Uiso 1.0 4 calc R . . H(59) H 0.3530 0.5309 0.2445 0.0539 Uiso 1.0 4 calc R . . H(60) H 0.2612 0.2677 0.2766 0.0463 Uiso 1.0 4 calc R . . H(61) H 0.2845 0.4018 0.2849 0.0463 Uiso 1.0 4 calc R . . H(62) H 0.1902 0.4765 0.2734 0.0760 Uiso 1.0 4 calc R . . H(63) H 0.1746 0.3486 0.2910 0.0760 Uiso 1.0 4 calc R . . H(64) H 0.1655 0.3721 0.2415 0.0760 Uiso 1.0 4 calc R . . H(65) H 0.7175 0.2091 0.5263 0.0384 Uiso 1.0 4 calc R . . H(66) H 0.6647 0.1518 0.5479 0.0384 Uiso 1.0 4 calc R . . H(67) H 0.5936 0.2130 0.4971 0.0480 Uiso 1.0 4 calc R . . H(68) H 0.6471 0.1982 0.4700 0.0480 Uiso 1.0 4 calc R . . H(69) H 0.6315 0.3271 0.4867 0.0480 Uiso 1.0 4 calc R . . H(70) H 0.6924 0.4615 0.5224 0.0447 Uiso 1.0 4 calc R . . H(71) H 0.7154 0.5037 0.5696 0.0447 Uiso 1.0 4 calc R . . H(72) H 0.8087 0.4370 0.5690 0.0579 Uiso 1.0 4 calc R . . H(73) H 0.7913 0.4675 0.5201 0.0580 Uiso 1.0 4 calc R . . H(74) H 0.7862 0.3333 0.5361 0.0579 Uiso 1.0 4 calc R . . H(75) H 0.6986 0.2117 0.6173 0.0370 Uiso 1.0 4 calc R . . H(76) H 0.7601 0.2592 0.6038 0.0370 Uiso 1.0 4 calc R . . H(77) H 0.7625 0.4214 0.6446 0.0531 Uiso 1.0 4 calc R . . H(78) H 0.7280 0.3332 0.6718 0.0531 Uiso 1.0 4 calc R . . H(79) H 0.6906 0.4274 0.6408 0.0531 Uiso 1.0 4 calc R . . H(80) H 0.6245 0.4414 0.5921 0.0386 Uiso 1.0 4 calc R . . H(81) H 0.5974 0.4003 0.5455 0.0387 Uiso 1.0 4 calc R . . H(82) H 0.5562 0.2334 0.5673 0.0501 Uiso 1.0 4 calc R . . H(83) H 0.5526 0.3156 0.6074 0.0501 Uiso 1.0 4 calc R . . H(84) H 0.6068 0.2224 0.6080 0.0501 Uiso 1.0 4 calc R . . H(85) H 0.9003 0.1517 0.6561 0.0331 Uiso 1.0 4 calc R . . H(86) H 0.8407 0.1770 0.6762 0.0330 Uiso 1.0 4 calc R . . H(87) H 0.8564 0.3765 0.6778 0.0509 Uiso 1.0 4 calc R . . H(88) H 0.8879 0.3465 0.6379 0.0509 Uiso 1.0 4 calc R . . H(89) H 0.9282 0.3627 0.6830 0.0509 Uiso 1.0 4 calc R . . H(90) H 0.9876 0.2832 0.7276 0.0334 Uiso 1.0 4 calc R . . H(91) H 1.0048 0.1664 0.7554 0.0334 Uiso 1.0 4 calc R . . H(92) H 1.0404 0.0695 0.7032 0.0510 Uiso 1.0 4 calc R . . H(93) H 1.0553 0.2031 0.6906 0.0511 Uiso 1.0 4 calc R . . H(94) H 0.9956 0.1382 0.6676 0.0510 Uiso 1.0 4 calc R . . H(95) H 0.8691 -0.0014 0.7181 0.0373 Uiso 1.0 4 calc R . . H(96) H 0.9309 -0.0150 0.6996 0.0373 Uiso 1.0 4 calc R . . H(97) H 0.9838 -0.0609 0.7627 0.0658 Uiso 1.0 4 calc R . . H(98) H 0.9199 -0.1137 0.7699 0.0658 Uiso 1.0 4 calc R . . H(99) H 0.9406 0.0156 0.7876 0.0659 Uiso 1.0 4 calc R . . H(100) H 0.9105 0.1878 0.7843 0.0363 Uiso 1.0 4 calc R . . H(101) H 0.8926 0.3029 0.7557 0.0363 Uiso 1.0 4 calc R . . H(102) H 0.7955 0.2477 0.7407 0.0429 Uiso 1.0 4 calc R . . H(103) H 0.8109 0.1876 0.7861 0.0429 Uiso 1.0 4 calc R . . H(104) H 0.8111 0.1085 0.7448 0.0429 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.02355(17) 0.01646(15) 0.01803(15) 0.00033(13) 0.00657(12) 0.00074(12) W(2) 0.0349(2) 0.02075(17) 0.02271(17) -0.00081(15) 0.00859(14) 0.00070(14) S(1) 0.0226(12) 0.0256(10) 0.0235(10) 0.0016(8) 0.0053(9) 0.0055(8) S(2) 0.0267(12) 0.0234(10) 0.0213(10) -0.0002(9) 0.0026(9) 0.0049(8) S(3) 0.0263(12) 0.0229(11) 0.0238(10) -0.0042(9) 0.0056(9) -0.0040(8) S(4) 0.0206(12) 0.0242(10) 0.0237(10) 0.0011(8) 0.0031(9) -0.0071(8) S(5) 0.0325(13) 0.0310(12) 0.0243(11) 0.0003(9) 0.0011(9) 0.0034(9) S(6) 0.0253(12) 0.0276(11) 0.0213(10) -0.0012(9) 0.0054(9) 0.0022(8) S(7) 0.0384(14) 0.0267(11) 0.0291(11) -0.0066(9) 0.0076(10) -0.0058(9) S(8) 0.0257(12) 0.0262(11) 0.0270(11) -0.0016(9) 0.0049(9) -0.0044(9) O(1) 0.022(3) 0.019(3) 0.021(3) 0.004(2) 0.006(3) 0.009(2) O(2) 0.044(4) 0.024(3) 0.009(3) 0.008(3) 0.007(3) -0.006(2) O(3) 0.041(4) 0.034(4) 0.036(4) -0.015(3) 0.010(3) 0.009(3) O(4) 0.022(4) 0.031(3) 0.037(4) 0.000(3) 0.009(3) 0.005(3) O(5) 0.067(5) 0.018(3) 0.035(4) 0.003(3) 0.017(3) 0.005(3) O(6) 0.041(4) 0.024(3) 0.021(3) -0.006(3) 0.011(3) 0.004(3) O(7) 0.022(4) 0.038(4) 0.044(4) 0.004(3) -0.003(3) -0.011(3) O(8) 0.027(4) 0.035(3) 0.028(3) -0.007(3) 0.006(3) -0.004(3) O(9) 0.035(4) 0.027(3) 0.031(3) 0.000(3) 0.005(3) 0.004(3) O(10) 0.033(4) 0.032(3) 0.033(4) 0.008(3) 0.017(3) -0.003(3) O(11) 0.056(5) 0.040(4) 0.035(4) 0.001(3) 0.019(3) 0.018(3) O(12) 0.088(5) 0.018(3) 0.019(3) 0.014(3) 0.014(3) -0.003(3) O(13) 0.026(4) 0.036(4) 0.031(4) -0.004(3) 0.006(3) 0.005(3) O(14) 0.026(4) 0.037(4) 0.042(4) -0.002(3) -0.006(3) 0.007(3) O(15) 0.042(4) 0.020(3) 0.029(3) 0.001(3) 0.003(3) 0.007(3) O(16) 0.037(4) 0.029(3) 0.025(3) -0.003(3) 0.015(3) -0.001(3) O(17) 0.027(4) 0.042(4) 0.040(4) -0.004(3) 0.002(3) -0.003(3) O(18) 0.027(4) 0.040(4) 0.039(4) -0.014(3) -0.000(3) -0.003(3) O(19) 0.043(4) 0.025(3) 0.036(4) 0.004(3) 0.009(3) 0.007(3) O(20) 0.045(4) 0.031(3) 0.019(3) 0.006(3) 0.010(3) 0.002(3) N(1) 0.025(4) 0.018(3) 0.025(4) -0.005(3) 0.003(3) -0.000(3) N(2) 0.035(5) 0.033(4) 0.024(4) -0.003(4) -0.004(4) 0.013(3) N(3) 0.023(4) 0.030(4) 0.026(4) -0.001(3) 0.003(3) 0.009(3) N(4) 0.022(4) 0.021(4) 0.019(4) -0.003(3) 0.001(3) -0.004(3) C(1) 0.024(5) 0.019(4) 0.019(4) -0.003(4) 0.012(4) -0.002(3) C(2) 0.027(5) 0.019(4) 0.020(4) -0.003(4) 0.005(4) -0.001(4) C(3) 0.027(5) 0.015(4) 0.026(5) 0.005(4) 0.007(4) -0.005(4) C(4) 0.019(6) 0.061(7) 0.064(7) -0.002(5) 0.012(5) 0.000(5) C(5) 0.037(6) 0.024(5) 0.018(4) -0.009(4) 0.003(4) -0.005(4) C(6) 0.056(7) 0.041(6) 0.029(5) -0.006(5) 0.016(5) 0.005(4) C(7) 0.021(5) 0.020(4) 0.023(4) 0.002(4) 0.005(4) 0.004(4) C(8) 0.022(5) 0.020(4) 0.020(4) 0.001(4) 0.002(4) 0.007(4) C(9) 0.026(5) 0.024(5) 0.026(5) -0.004(4) 0.005(4) 0.005(4) C(10) 0.025(5) 0.046(6) 0.034(5) -0.012(4) 0.004(4) -0.000(4) C(11) 0.018(5) 0.024(5) 0.024(5) -0.003(4) 0.000(4) -0.004(4) C(12) 0.047(7) 0.050(6) 0.043(6) 0.016(5) 0.023(5) -0.006(5) C(13) 0.041(6) 0.012(4) 0.025(5) 0.001(4) 0.004(4) 0.006(4) C(14) 0.020(5) 0.018(4) 0.025(5) 0.000(3) 0.006(4) 0.002(4) C(15) 0.036(6) 0.019(5) 0.039(5) 0.003(4) 0.006(5) 0.001(4) C(16) 0.024(6) 0.057(7) 0.067(7) -0.003(5) -0.007(5) 0.015(5) C(17) 0.020(5) 0.025(5) 0.026(5) -0.004(4) -0.000(4) 0.003(4) C(18) 0.052(7) 0.042(6) 0.034(5) -0.005(5) 0.019(5) 0.003(4) C(19) 0.029(5) 0.026(5) 0.020(4) -0.005(4) 0.002(4) 0.001(4) C(20) 0.022(5) 0.032(5) 0.022(4) -0.002(4) 0.005(4) 0.004(4) C(21) 0.045(6) 0.020(5) 0.018(4) -0.009(4) 0.006(4) 0.011(4) C(22) 0.044(7) 0.039(6) 0.042(6) -0.016(5) 0.004(5) 0.004(5) C(23) 0.019(5) 0.023(5) 0.029(5) -0.003(4) 0.005(4) -0.000(4) C(24) 0.058(7) 0.052(6) 0.032(5) 0.021(5) 0.008(5) -0.002(5) C(25) 0.028(5) 0.020(5) 0.037(5) 0.005(4) 0.007(4) 0.003(4) C(26) 0.039(6) 0.051(6) 0.025(5) 0.015(5) -0.002(4) -0.005(4) C(27) 0.031(6) 0.038(5) 0.024(5) 0.013(4) -0.003(4) -0.007(4) C(28) 0.047(7) 0.084(7) 0.025(5) 0.006(6) 0.015(5) 0.009(5) C(29) 0.023(5) 0.030(5) 0.027(5) -0.007(4) -0.004(4) -0.005(4) C(30) 0.028(6) 0.028(5) 0.064(7) 0.003(4) 0.004(5) 0.001(5) C(31) 0.026(5) 0.018(4) 0.049(6) -0.003(4) 0.004(4) -0.003(4) C(32) 0.046(7) 0.046(6) 0.058(6) -0.006(5) 0.018(5) 0.020(5) C(33) 0.045(7) 0.043(6) 0.033(5) -0.009(5) -0.006(5) 0.010(4) C(34) 0.088(10) 0.046(6) 0.057(7) -0.028(6) -0.018(6) 0.002(5) C(35) 0.036(6) 0.030(5) 0.038(5) 0.006(4) 0.001(5) 0.004(4) C(36) 0.057(7) 0.051(6) 0.044(6) 0.018(5) 0.018(5) 0.001(5) C(37) 0.027(6) 0.032(5) 0.038(5) 0.000(4) 0.008(4) 0.012(4) C(38) 0.064(8) 0.028(5) 0.043(6) 0.006(5) 0.016(5) 0.007(4) C(39) 0.040(6) 0.050(6) 0.026(5) -0.006(5) 0.001(4) 0.011(4) C(40) 0.044(7) 0.093(9) 0.052(7) 0.018(6) 0.024(6) 0.020(6) C(41) 0.039(6) 0.025(5) 0.032(5) 0.002(4) 0.002(4) -0.004(4) C(42) 0.044(6) 0.043(6) 0.033(5) -0.003(5) 0.001(5) -0.000(4) C(43) 0.042(6) 0.031(5) 0.039(6) -0.009(4) 0.002(5) 0.009(4) C(44) 0.037(6) 0.055(7) 0.052(6) -0.012(5) 0.008(5) 0.006(5) C(45) 0.030(6) 0.030(5) 0.032(5) 0.003(4) 0.002(4) 0.009(4) C(46) 0.049(7) 0.051(6) 0.033(5) 0.000(5) -0.001(5) 0.002(5) C(47) 0.026(5) 0.033(5) 0.037(5) 0.007(4) 0.002(4) 0.006(4) C(48) 0.033(6) 0.056(6) 0.036(5) 0.006(5) 0.011(5) 0.010(5) C(49) 0.028(5) 0.039(5) 0.015(4) -0.003(4) 0.000(4) 0.004(4) C(50) 0.036(6) 0.048(6) 0.043(6) 0.005(5) -0.001(5) 0.016(5) C(51) 0.026(5) 0.030(5) 0.028(5) -0.004(4) 0.000(4) -0.000(4) C(52) 0.029(6) 0.053(6) 0.045(6) -0.005(5) 0.008(5) -0.003(5) C(53) 0.034(6) 0.022(5) 0.038(5) -0.002(4) 0.007(4) -0.003(4) C(54) 0.064(8) 0.026(5) 0.074(7) 0.008(5) 0.010(6) 0.020(5) C(55) 0.036(6) 0.036(5) 0.019(4) 0.003(4) 0.003(4) -0.013(4) C(56) 0.035(6) 0.040(6) 0.032(5) 0.000(4) 0.011(4) -0.005(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.4222(19) yes . . W(1) S(2) 2.6074(19) yes . . W(1) S(3) 2.4332(19) yes . . W(1) S(4) 2.626(2) yes . . W(1) O(1) 1.741(5) yes . . W(1) O(2) 1.735(5) yes . . W(2) S(5) 2.431(2) yes . . W(2) S(6) 2.6372(19) yes . . W(2) S(7) 2.443(2) yes . . W(2) S(8) 2.6154(19) yes . . W(2) O(11) 1.748(6) yes . . W(2) O(12) 1.749(5) yes . . S(1) C(1) 1.756(7) yes . . S(2) C(2) 1.711(8) yes . . S(3) C(7) 1.755(8) yes . . S(4) C(8) 1.708(7) yes . . S(5) C(13) 1.768(8) yes . . S(6) C(14) 1.722(8) yes . . S(7) C(19) 1.765(8) yes . . S(8) C(20) 1.713(8) yes . . O(3) C(3) 1.213(9) yes . . O(4) C(3) 1.332(9) yes . . O(4) C(4) 1.454(10) yes . . O(5) C(5) 1.194(9) yes . . O(6) C(5) 1.351(9) yes . . O(6) C(6) 1.457(9) yes . . O(7) C(9) 1.196(10) yes . . O(8) C(9) 1.368(9) yes . . O(8) C(10) 1.450(9) yes . . O(9) C(11) 1.212(9) yes . . O(10) C(11) 1.335(10) yes . . O(10) C(12) 1.451(10) yes . . O(13) C(15) 1.210(11) yes . . O(14) C(15) 1.362(10) yes . . O(14) C(16) 1.447(10) yes . . O(15) C(17) 1.219(9) yes . . O(16) C(17) 1.322(9) yes . . O(16) C(18) 1.459(10) yes . . O(17) C(21) 1.207(10) yes . . O(18) C(21) 1.348(9) yes . . O(18) C(22) 1.418(10) yes . . O(19) C(23) 1.200(9) yes . . O(20) C(23) 1.342(9) yes . . O(20) C(24) 1.445(10) yes . . N(1) C(25) 1.525(9) yes . . N(1) C(27) 1.525(10) yes . . N(1) C(29) 1.508(9) yes . . N(1) C(31) 1.520(10) yes . . N(2) C(33) 1.516(10) yes . . N(2) C(35) 1.515(11) yes . . N(2) C(37) 1.514(10) yes . . N(2) C(39) 1.531(10) yes . . N(3) C(41) 1.514(10) yes . . N(3) C(43) 1.517(10) yes . . N(3) C(45) 1.527(9) yes . . N(3) C(47) 1.519(10) yes . . N(4) C(49) 1.506(9) yes . . N(4) C(51) 1.518(10) yes . . N(4) C(53) 1.516(9) yes . . N(4) C(55) 1.527(10) yes . . C(1) C(2) 1.355(10) yes . . C(1) C(3) 1.466(11) yes . . C(2) C(5) 1.510(10) yes . . C(7) C(8) 1.357(9) yes . . C(7) C(9) 1.473(11) yes . . C(8) C(11) 1.507(10) yes . . C(13) C(14) 1.352(10) yes . . C(13) C(15) 1.458(12) yes . . C(14) C(17) 1.506(11) yes . . C(19) C(20) 1.366(10) yes . . C(19) C(21) 1.465(12) yes . . C(20) C(23) 1.494(11) yes . . C(25) C(26) 1.501(11) yes . . C(27) C(28) 1.523(12) yes . . C(29) C(30) 1.520(11) yes . . C(31) C(32) 1.501(13) yes . . C(33) C(34) 1.513(12) yes . . C(35) C(36) 1.501(13) yes . . C(37) C(38) 1.488(11) yes . . C(39) C(40) 1.520(13) yes . . C(41) C(42) 1.481(11) yes . . C(43) C(44) 1.495(13) yes . . C(45) C(46) 1.505(11) yes . . C(47) C(48) 1.511(12) yes . . C(49) C(50) 1.527(11) yes . . C(51) C(52) 1.520(12) yes . . C(53) C(54) 1.518(11) yes . . C(55) C(56) 1.513(12) yes . . C(4) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(10) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(10) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(12) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(16) H(14) 0.950 no . . C(16) H(15) 0.950 no . . C(18) H(16) 0.950 no . . C(18) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(22) H(19) 0.950 no . . C(22) H(20) 0.950 no . . C(22) H(21) 0.950 no . . C(24) H(22) 0.950 no . . C(24) H(23) 0.950 no . . C(24) H(24) 0.950 no . . C(25) H(25) 0.950 no . . C(25) H(26) 0.950 no . . C(26) H(27) 0.950 no . . C(26) H(28) 0.950 no . . C(26) H(29) 0.950 no . . C(27) H(30) 0.950 no . . C(27) H(31) 0.950 no . . C(28) H(32) 0.950 no . . C(28) H(33) 0.950 no . . C(28) H(34) 0.950 no . . C(29) H(35) 0.950 no . . C(29) H(36) 0.950 no . . C(30) H(37) 0.950 no . . C(30) H(38) 0.950 no . . C(30) H(39) 0.950 no . . C(31) H(40) 0.950 no . . C(31) H(41) 0.950 no . . C(32) H(42) 0.950 no . . C(32) H(43) 0.950 no . . C(32) H(44) 0.950 no . . C(33) H(45) 0.950 no . . C(33) H(46) 0.950 no . . C(34) H(47) 0.950 no . . C(34) H(48) 0.950 no . . C(34) H(49) 0.950 no . . C(35) H(50) 0.950 no . . C(35) H(51) 0.950 no . . C(36) H(52) 0.950 no . . C(36) H(53) 0.950 no . . C(36) H(54) 0.950 no . . C(37) H(55) 0.950 no . . C(37) H(56) 0.950 no . . C(38) H(57) 0.950 no . . C(38) H(58) 0.950 no . . C(38) H(59) 0.950 no . . C(39) H(60) 0.950 no . . C(39) H(61) 0.950 no . . C(40) H(62) 0.950 no . . C(40) H(63) 0.950 no . . C(40) H(64) 0.950 no . . C(41) H(65) 0.950 no . . C(41) H(66) 0.950 no . . C(42) H(67) 0.950 no . . C(42) H(68) 0.950 no . . C(42) H(69) 0.950 no . . C(43) H(70) 0.950 no . . C(43) H(71) 0.950 no . . C(44) H(72) 0.950 no . . C(44) H(73) 0.950 no . . C(44) H(74) 0.950 no . . C(45) H(75) 0.950 no . . C(45) H(76) 0.950 no . . C(46) H(77) 0.950 no . . C(46) H(78) 0.950 no . . C(46) H(79) 0.950 no . . C(47) H(80) 0.950 no . . C(47) H(81) 0.950 no . . C(48) H(82) 0.950 no . . C(48) H(83) 0.950 no . . C(48) H(84) 0.950 no . . C(49) H(85) 0.950 no . . C(49) H(86) 0.950 no . . C(50) H(87) 0.950 no . . C(50) H(88) 0.950 no . . C(50) H(89) 0.950 no . . C(51) H(90) 0.950 no . . C(51) H(91) 0.950 no . . C(52) H(92) 0.950 no . . C(52) H(93) 0.950 no . . C(52) H(94) 0.950 no . . C(53) H(95) 0.950 no . . C(53) H(96) 0.950 no . . C(54) H(97) 0.950 no . . C(54) H(98) 0.950 no . . C(54) H(99) 0.950 no . . C(55) H(100) 0.950 no . . C(55) H(101) 0.950 no . . C(56) H(102) 0.950 no . . C(56) H(103) 0.950 no . . C(56) H(104) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 79.24(6) yes . . . S(1) W(1) S(3) 158.55(6) yes . . . S(1) W(1) S(4) 85.92(7) yes . . . S(1) W(1) O(1) 84.19(16) yes . . . S(1) W(1) O(2) 107.56(18) yes . . . S(2) W(1) S(3) 83.57(6) yes . . . S(2) W(1) S(4) 82.83(6) yes . . . S(2) W(1) O(1) 161.54(15) yes . . . S(2) W(1) O(2) 90.67(15) yes . . . S(3) W(1) S(4) 79.25(6) yes . . . S(3) W(1) O(1) 110.44(16) yes . . . S(3) W(1) O(2) 85.26(18) yes . . . S(4) W(1) O(1) 87.96(16) yes . . . S(4) W(1) O(2) 163.75(17) yes . . . O(1) W(1) O(2) 102.1(2) yes . . . S(5) W(2) S(6) 79.46(6) yes . . . S(5) W(2) S(7) 159.42(7) yes . . . S(5) W(2) S(8) 85.45(7) yes . . . S(5) W(2) O(11) 85.30(19) yes . . . S(5) W(2) O(12) 105.4(2) yes . . . S(6) W(2) S(7) 84.64(7) yes . . . S(6) W(2) S(8) 82.05(6) yes . . . S(6) W(2) O(11) 162.79(18) yes . . . S(6) W(2) O(12) 88.73(16) yes . . . S(7) W(2) S(8) 79.43(7) yes . . . S(7) W(2) O(11) 108.1(2) yes . . . S(7) W(2) O(12) 87.1(2) yes . . . S(8) W(2) O(11) 88.85(18) yes . . . S(8) W(2) O(12) 164.29(18) yes . . . O(11) W(2) O(12) 103.1(3) yes . . . W(1) S(1) C(1) 109.6(3) yes . . . W(1) S(2) C(2) 104.4(3) yes . . . W(1) S(3) C(7) 109.6(3) yes . . . W(1) S(4) C(8) 104.9(3) yes . . . W(2) S(5) C(13) 108.9(3) yes . . . W(2) S(6) C(14) 103.6(3) yes . . . W(2) S(7) C(19) 109.3(3) yes . . . W(2) S(8) C(20) 105.1(3) yes . . . C(3) O(4) C(4) 116.5(6) yes . . . C(5) O(6) C(6) 115.1(6) yes . . . C(9) O(8) C(10) 113.1(6) yes . . . C(11) O(10) C(12) 115.1(6) yes . . . C(15) O(14) C(16) 115.6(7) yes . . . C(17) O(16) C(18) 113.9(6) yes . . . C(21) O(18) C(22) 115.3(7) yes . . . C(23) O(20) C(24) 116.5(6) yes . . . C(25) N(1) C(27) 111.2(6) yes . . . C(25) N(1) C(29) 106.5(5) yes . . . C(25) N(1) C(31) 110.9(6) yes . . . C(27) N(1) C(29) 111.1(6) yes . . . C(27) N(1) C(31) 105.9(6) yes . . . C(29) N(1) C(31) 111.3(6) yes . . . C(33) N(2) C(35) 111.4(6) yes . . . C(33) N(2) C(37) 106.9(6) yes . . . C(33) N(2) C(39) 110.7(7) yes . . . C(35) N(2) C(37) 110.5(6) yes . . . C(35) N(2) C(39) 107.3(6) yes . . . C(37) N(2) C(39) 110.0(6) yes . . . C(41) N(3) C(43) 111.3(6) yes . . . C(41) N(3) C(45) 107.7(6) yes . . . C(41) N(3) C(47) 110.9(6) yes . . . C(43) N(3) C(45) 110.5(6) yes . . . C(43) N(3) C(47) 106.0(6) yes . . . C(45) N(3) C(47) 110.5(6) yes . . . C(49) N(4) C(51) 112.3(6) yes . . . C(49) N(4) C(53) 105.9(5) yes . . . C(49) N(4) C(55) 110.5(6) yes . . . C(51) N(4) C(53) 110.4(6) yes . . . C(51) N(4) C(55) 107.2(5) yes . . . C(53) N(4) C(55) 110.6(6) yes . . . S(1) C(1) C(2) 120.5(6) yes . . . S(1) C(1) C(3) 118.6(5) yes . . . C(2) C(1) C(3) 120.9(7) yes . . . S(2) C(2) C(1) 124.3(6) yes . . . S(2) C(2) C(5) 111.8(5) yes . . . C(1) C(2) C(5) 123.8(7) yes . . . O(3) C(3) O(4) 123.3(7) yes . . . O(3) C(3) C(1) 124.2(7) yes . . . O(4) C(3) C(1) 112.5(6) yes . . . O(5) C(5) O(6) 123.0(7) yes . . . O(5) C(5) C(2) 125.3(7) yes . . . O(6) C(5) C(2) 111.5(6) yes . . . S(3) C(7) C(8) 121.8(6) yes . . . S(3) C(7) C(9) 119.9(5) yes . . . C(8) C(7) C(9) 118.3(7) yes . . . S(4) C(8) C(7) 123.5(6) yes . . . S(4) C(8) C(11) 113.5(5) yes . . . C(7) C(8) C(11) 122.7(7) yes . . . O(7) C(9) O(8) 122.1(7) yes . . . O(7) C(9) C(7) 125.8(7) yes . . . O(8) C(9) C(7) 112.1(7) yes . . . O(9) C(11) O(10) 124.3(7) yes . . . O(9) C(11) C(8) 123.0(7) yes . . . O(10) C(11) C(8) 112.4(6) yes . . . S(5) C(13) C(14) 121.1(7) yes . . . S(5) C(13) C(15) 118.5(6) yes . . . C(14) C(13) C(15) 120.4(7) yes . . . S(6) C(14) C(13) 124.6(6) yes . . . S(6) C(14) C(17) 112.8(5) yes . . . C(13) C(14) C(17) 122.6(7) yes . . . O(13) C(15) O(14) 122.4(8) yes . . . O(13) C(15) C(13) 125.5(7) yes . . . O(14) C(15) C(13) 112.1(7) yes . . . O(15) C(17) O(16) 124.5(7) yes . . . O(15) C(17) C(14) 122.5(7) yes . . . O(16) C(17) C(14) 112.9(6) yes . . . S(7) C(19) C(20) 121.2(6) yes . . . S(7) C(19) C(21) 119.4(5) yes . . . C(20) C(19) C(21) 119.4(7) yes . . . S(8) C(20) C(19) 123.8(6) yes . . . S(8) C(20) C(23) 112.3(5) yes . . . C(19) C(20) C(23) 123.9(7) yes . . . O(17) C(21) O(18) 121.8(8) yes . . . O(17) C(21) C(19) 124.2(7) yes . . . O(18) C(21) C(19) 113.9(7) yes . . . O(19) C(23) O(20) 123.4(7) yes . . . O(19) C(23) C(20) 125.1(7) yes . . . O(20) C(23) C(20) 111.2(6) yes . . . N(1) C(25) C(26) 116.2(6) yes . . . N(1) C(27) C(28) 114.2(6) yes . . . N(1) C(29) C(30) 115.4(6) yes . . . N(1) C(31) C(32) 114.8(6) yes . . . N(2) C(33) C(34) 114.7(7) yes . . . N(2) C(35) C(36) 115.8(7) yes . . . N(2) C(37) C(38) 116.4(6) yes . . . N(2) C(39) C(40) 115.0(7) yes . . . N(3) C(41) C(42) 116.0(6) yes . . . N(3) C(43) C(44) 115.8(7) yes . . . N(3) C(45) C(46) 114.3(6) yes . . . N(3) C(47) C(48) 114.0(6) yes . . . N(4) C(49) C(50) 114.0(6) yes . . . N(4) C(51) C(52) 115.0(6) yes . . . N(4) C(53) C(54) 115.0(6) yes . . . N(4) C(55) C(56) 115.8(6) yes . . . O(4) C(4) H(1) 108.994 no . . . O(4) C(4) H(2) 110.001 no . . . O(4) C(4) H(3) 109.418 no . . . H(1) C(4) H(2) 109.474 no . . . H(1) C(4) H(3) 109.474 no . . . H(2) C(4) H(3) 109.465 no . . . O(6) C(6) H(4) 108.974 no . . . O(6) C(6) H(5) 110.202 no . . . O(6) C(6) H(6) 109.229 no . . . H(4) C(6) H(5) 109.482 no . . . H(4) C(6) H(6) 109.465 no . . . H(5) C(6) H(6) 109.474 no . . . O(8) C(10) H(7) 109.138 no . . . O(8) C(10) H(8) 109.136 no . . . O(8) C(10) H(9) 110.130 no . . . H(7) C(10) H(8) 109.464 no . . . H(7) C(10) H(9) 109.468 no . . . H(8) C(10) H(9) 109.489 no . . . O(10) C(12) H(10) 109.259 no . . . O(10) C(12) H(11) 109.162 no . . . O(10) C(12) H(12) 109.993 no . . . H(10) C(12) H(11) 109.469 no . . . H(10) C(12) H(12) 109.472 no . . . H(11) C(12) H(12) 109.470 no . . . O(14) C(16) H(13) 109.048 no . . . O(14) C(16) H(14) 109.485 no . . . O(14) C(16) H(15) 109.863 no . . . H(13) C(16) H(14) 109.484 no . . . H(13) C(16) H(15) 109.475 no . . . H(14) C(16) H(15) 109.471 no . . . O(16) C(18) H(16) 110.000 no . . . O(16) C(18) H(17) 108.782 no . . . O(16) C(18) H(18) 109.626 no . . . H(16) C(18) H(17) 109.477 no . . . H(16) C(18) H(18) 109.467 no . . . H(17) C(18) H(18) 109.473 no . . . O(18) C(22) H(19) 109.894 no . . . O(18) C(22) H(20) 109.792 no . . . O(18) C(22) H(21) 108.727 no . . . H(19) C(22) H(20) 109.456 no . . . H(19) C(22) H(21) 109.467 no . . . H(20) C(22) H(21) 109.490 no . . . O(20) C(24) H(22) 109.688 no . . . O(20) C(24) H(23) 109.408 no . . . O(20) C(24) H(24) 109.306 no . . . H(22) C(24) H(23) 109.478 no . . . H(22) C(24) H(24) 109.480 no . . . H(23) C(24) H(24) 109.468 no . . . N(1) C(25) H(25) 107.866 no . . . N(1) C(25) H(26) 107.825 no . . . C(26) C(25) H(25) 107.407 no . . . C(26) C(25) H(26) 107.964 no . . . H(25) C(25) H(26) 109.466 no . . . C(25) C(26) H(27) 109.141 no . . . C(25) C(26) H(28) 110.719 no . . . C(25) C(26) H(29) 108.556 no . . . H(27) C(26) H(28) 109.466 no . . . H(27) C(26) H(29) 109.473 no . . . H(28) C(26) H(29) 109.466 no . . . N(1) C(27) H(30) 109.220 no . . . N(1) C(27) H(31) 107.963 no . . . C(28) C(27) H(30) 108.646 no . . . C(28) C(27) H(31) 107.261 no . . . H(30) C(27) H(31) 109.455 no . . . C(27) C(28) H(32) 110.267 no . . . C(27) C(28) H(33) 110.089 no . . . C(27) C(28) H(34) 108.033 no . . . H(32) C(28) H(33) 109.469 no . . . H(32) C(28) H(34) 109.481 no . . . H(33) C(28) H(34) 109.479 no . . . N(1) C(29) H(35) 107.611 no . . . N(1) C(29) H(36) 108.404 no . . . C(30) C(29) H(35) 107.487 no . . . C(30) C(29) H(36) 108.333 no . . . H(35) C(29) H(36) 109.461 no . . . C(29) C(30) H(37) 108.967 no . . . C(29) C(30) H(38) 110.136 no . . . C(29) C(30) H(39) 109.297 no . . . H(37) C(30) H(38) 109.478 no . . . H(37) C(30) H(39) 109.481 no . . . H(38) C(30) H(39) 109.466 no . . . N(1) C(31) H(40) 107.644 no . . . N(1) C(31) H(41) 108.724 no . . . C(32) C(31) H(40) 107.810 no . . . C(32) C(31) H(41) 108.283 no . . . H(40) C(31) H(41) 109.458 no . . . C(31) C(32) H(42) 109.177 no . . . C(31) C(32) H(43) 110.672 no . . . C(31) C(32) H(44) 108.550 no . . . H(42) C(32) H(43) 109.473 no . . . H(42) C(32) H(44) 109.477 no . . . H(43) C(32) H(44) 109.471 no . . . N(2) C(33) H(45) 107.956 no . . . N(2) C(33) H(46) 108.510 no . . . C(34) C(33) H(45) 107.024 no . . . C(34) C(33) H(46) 109.064 no . . . H(45) C(33) H(46) 109.457 no . . . C(33) C(34) H(47) 108.278 no . . . C(33) C(34) H(48) 111.548 no . . . C(33) C(34) H(49) 108.564 no . . . H(47) C(34) H(48) 109.475 no . . . H(47) C(34) H(49) 109.474 no . . . H(48) C(34) H(49) 109.469 no . . . N(2) C(35) H(50) 107.937 no . . . N(2) C(35) H(51) 107.563 no . . . C(36) C(35) H(50) 108.130 no . . . C(36) C(35) H(51) 107.806 no . . . H(50) C(35) H(51) 109.457 no . . . C(35) C(36) H(52) 109.659 no . . . C(35) C(36) H(53) 109.594 no . . . C(35) C(36) H(54) 109.163 no . . . H(52) C(36) H(53) 109.469 no . . . H(52) C(36) H(54) 109.469 no . . . H(53) C(36) H(54) 109.472 no . . . N(2) C(37) H(55) 108.087 no . . . N(2) C(37) H(56) 107.537 no . . . C(38) C(37) H(55) 108.013 no . . . C(38) C(37) H(56) 107.258 no . . . H(55) C(37) H(56) 109.467 no . . . C(37) C(38) H(57) 109.907 no . . . C(37) C(38) H(58) 110.109 no . . . C(37) C(38) H(59) 108.383 no . . . H(57) C(38) H(58) 109.465 no . . . H(57) C(38) H(59) 109.482 no . . . H(58) C(38) H(59) 109.476 no . . . N(2) C(39) H(60) 108.731 no . . . N(2) C(39) H(61) 107.910 no . . . C(40) C(39) H(60) 107.360 no . . . C(40) C(39) H(61) 108.326 no . . . H(60) C(39) H(61) 109.467 no . . . C(39) C(40) H(62) 108.900 no . . . C(39) C(40) H(63) 110.751 no . . . C(39) C(40) H(64) 108.749 no . . . H(62) C(40) H(63) 109.463 no . . . H(62) C(40) H(64) 109.481 no . . . H(63) C(40) H(64) 109.477 no . . . N(3) C(41) H(65) 107.773 no . . . N(3) C(41) H(66) 108.077 no . . . C(42) C(41) H(65) 107.195 no . . . C(42) C(41) H(66) 108.185 no . . . H(65) C(41) H(66) 109.454 no . . . C(41) C(42) H(67) 108.882 no . . . C(41) C(42) H(68) 110.775 no . . . C(41) C(42) H(69) 108.729 no . . . H(67) C(42) H(68) 109.475 no . . . H(67) C(42) H(69) 109.481 no . . . H(68) C(42) H(69) 109.478 no . . . N(3) C(43) H(70) 107.619 no . . . N(3) C(43) H(71) 108.367 no . . . C(44) C(43) H(70) 107.778 no . . . C(44) C(43) H(71) 107.660 no . . . H(70) C(43) H(71) 109.470 no . . . C(43) C(44) H(72) 109.531 no . . . C(43) C(44) H(73) 110.489 no . . . C(43) C(44) H(74) 108.371 no . . . H(72) C(44) H(73) 109.473 no . . . H(72) C(44) H(74) 109.472 no . . . H(73) C(44) H(74) 109.484 no . . . N(3) C(45) H(75) 108.015 no . . . N(3) C(45) H(76) 108.528 no . . . C(46) C(45) H(75) 108.071 no . . . C(46) C(45) H(76) 108.392 no . . . H(75) C(45) H(76) 109.459 no . . . C(45) C(46) H(77) 109.290 no . . . C(45) C(46) H(78) 110.012 no . . . C(45) C(46) H(79) 109.124 no . . . H(77) C(46) H(78) 109.468 no . . . H(77) C(46) H(79) 109.471 no . . . H(78) C(46) H(79) 109.461 no . . . N(3) C(47) H(80) 108.473 no . . . N(3) C(47) H(81) 108.347 no . . . C(48) C(47) H(80) 108.494 no . . . C(48) C(47) H(81) 107.984 no . . . H(80) C(47) H(81) 109.462 no . . . C(47) C(48) H(82) 109.772 no . . . C(47) C(48) H(83) 110.073 no . . . C(47) C(48) H(84) 108.566 no . . . H(82) C(48) H(83) 109.462 no . . . H(82) C(48) H(84) 109.465 no . . . H(83) C(48) H(84) 109.486 no . . . N(4) C(49) H(85) 107.960 no . . . N(4) C(49) H(86) 108.737 no . . . C(50) C(49) H(85) 107.756 no . . . C(50) C(49) H(86) 108.830 no . . . H(85) C(49) H(86) 109.454 no . . . C(49) C(50) H(87) 108.845 no . . . C(49) C(50) H(88) 110.564 no . . . C(49) C(50) H(89) 108.994 no . . . H(87) C(50) H(88) 109.465 no . . . H(87) C(50) H(89) 109.471 no . . . H(88) C(50) H(89) 109.483 no . . . N(4) C(51) H(90) 108.378 no . . . N(4) C(51) H(91) 108.187 no . . . C(52) C(51) H(90) 108.056 no . . . C(52) C(51) H(91) 107.717 no . . . H(90) C(51) H(91) 109.470 no . . . C(51) C(52) H(92) 109.664 no . . . C(51) C(52) H(93) 110.312 no . . . C(51) C(52) H(94) 108.427 no . . . H(92) C(52) H(93) 109.471 no . . . H(92) C(52) H(94) 109.477 no . . . H(93) C(52) H(94) 109.471 no . . . N(4) C(53) H(95) 107.730 no . . . N(4) C(53) H(96) 108.572 no . . . C(54) C(53) H(95) 107.585 no . . . C(54) C(53) H(96) 108.374 no . . . H(95) C(53) H(96) 109.459 no . . . C(53) C(54) H(97) 109.008 no . . . C(53) C(54) H(98) 110.445 no . . . C(53) C(54) H(99) 108.954 no . . . H(97) C(54) H(98) 109.469 no . . . H(97) C(54) H(99) 109.471 no . . . H(98) C(54) H(99) 109.476 no . . . N(4) C(55) H(100) 107.802 no . . . N(4) C(55) H(101) 108.110 no . . . C(56) C(55) H(100) 107.357 no . . . C(56) C(55) H(101) 108.180 no . . . H(100) C(55) H(101) 109.462 no . . . C(55) C(56) H(102) 108.994 no . . . C(55) C(56) H(103) 110.349 no . . . C(55) C(56) H(104) 109.071 no . . . H(102) C(56) H(103) 109.466 no . . . H(102) C(56) H(104) 109.474 no . . . H(103) C(56) H(104) 109.471 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) W(1) S(2) C(2) -11.29(9) no . . . . S(2) W(1) S(1) C(1) 11.46(9) no . . . . S(1) W(1) S(3) C(7) 41.0(3) no . . . . S(3) W(1) S(1) C(1) 48.8(3) no . . . . S(1) W(1) S(4) C(8) -156.51(9) no . . . . S(4) W(1) S(1) C(1) 94.93(9) no . . . . O(1) W(1) S(1) C(1) -176.71(18) no . . . . O(2) W(1) S(1) C(1) -75.81(17) no . . . . S(2) W(1) S(3) C(7) 77.89(9) no . . . . S(3) W(1) S(2) C(2) -178.39(10) no . . . . S(2) W(1) S(4) C(8) -76.86(9) no . . . . S(4) W(1) S(2) C(2) -98.47(9) no . . . . O(2) W(1) S(2) C(2) 96.46(19) no . . . . S(3) W(1) S(4) C(8) 7.92(9) no . . . . S(4) W(1) S(3) C(7) -6.00(9) no . . . . O(1) W(1) S(3) C(7) -89.72(18) no . . . . O(2) W(1) S(3) C(7) 169.10(17) no . . . . O(1) W(1) S(4) C(8) 119.17(17) no . . . . S(5) W(2) S(6) C(14) -11.66(9) no . . . . S(6) W(2) S(5) C(13) 13.32(9) no . . . . S(5) W(2) S(7) C(19) 52.0(3) no . . . . S(7) W(2) S(5) C(13) 53.4(3) no . . . . S(5) W(2) S(8) C(20) -174.46(9) no . . . . S(8) W(2) S(5) C(13) 96.06(10) no . . . . O(11) W(2) S(5) C(13) -174.7(2) no . . . . O(12) W(2) S(5) C(13) -72.40(18) no . . . . S(6) W(2) S(7) C(19) 91.46(10) no . . . . S(7) W(2) S(6) C(14) -178.53(9) no . . . . S(6) W(2) S(8) C(20) -94.49(9) no . . . . S(8) W(2) S(6) C(14) -98.49(9) no . . . . O(12) W(2) S(6) C(14) 94.3(2) no . . . . S(7) W(2) S(8) C(20) -8.50(9) no . . . . S(8) W(2) S(7) C(19) 8.57(9) no . . . . O(11) W(2) S(7) C(19) -76.7(2) no . . . . O(12) W(2) S(7) C(19) -179.55(18) no . . . . O(11) W(2) S(8) C(20) 100.2(2) no . . . . W(1) S(1) C(1) C(2) -10.5(6) no . . . . W(1) S(1) C(1) C(3) 171.0(4) no . . . . W(1) S(2) C(2) C(1) 10.2(6) no . . . . W(1) S(2) C(2) C(5) -173.9(4) no . . . . W(1) S(3) C(7) C(8) 2.8(6) no . . . . W(1) S(3) C(7) C(9) -175.2(4) no . . . . W(1) S(4) C(8) C(7) -10.0(6) no . . . . W(1) S(4) C(8) C(11) 164.7(4) no . . . . W(2) S(5) C(13) C(14) -14.5(6) no . . . . W(2) S(5) C(13) C(15) 164.5(4) no . . . . W(2) S(6) C(14) C(13) 8.2(6) no . . . . W(2) S(6) C(14) C(17) -175.0(4) no . . . . W(2) S(7) C(19) C(20) -8.0(6) no . . . . W(2) S(7) C(19) C(21) 172.0(4) no . . . . W(2) S(8) C(20) C(19) 7.6(6) no . . . . W(2) S(8) C(20) C(23) -175.0(4) no . . . . C(4) O(4) C(3) O(3) -1.3(10) no . . . . C(4) O(4) C(3) C(1) 177.3(6) no . . . . C(6) O(6) C(5) O(5) -3.8(10) no . . . . C(6) O(6) C(5) C(2) -179.4(5) no . . . . C(10) O(8) C(9) O(7) -0.7(10) no . . . . C(10) O(8) C(9) C(7) 179.1(5) no . . . . C(12) O(10) C(11) O(9) -3.7(10) no . . . . C(12) O(10) C(11) C(8) -178.1(5) no . . . . C(16) O(14) C(15) O(13) 0.9(10) no . . . . C(16) O(14) C(15) C(13) 180.0(6) no . . . . C(18) O(16) C(17) O(15) -1.4(10) no . . . . C(18) O(16) C(17) C(14) -176.7(5) no . . . . C(22) O(18) C(21) O(17) -0.6(10) no . . . . C(22) O(18) C(21) C(19) -178.7(6) no . . . . C(24) O(20) C(23) O(19) 2.4(10) no . . . . C(24) O(20) C(23) C(20) -172.4(6) no . . . . C(25) N(1) C(27) C(28) 66.8(7) no . . . . C(27) N(1) C(25) C(26) 68.6(8) no . . . . C(25) N(1) C(29) C(30) -174.0(6) no . . . . C(29) N(1) C(25) C(26) -170.2(6) no . . . . C(25) N(1) C(31) C(32) -57.4(7) no . . . . C(31) N(1) C(25) C(26) -48.9(8) no . . . . C(27) N(1) C(29) C(30) -52.8(7) no . . . . C(29) N(1) C(27) C(28) -51.6(7) no . . . . C(27) N(1) C(31) C(32) -178.2(5) no . . . . C(31) N(1) C(27) C(28) -172.6(5) no . . . . C(29) N(1) C(31) C(32) 60.9(7) no . . . . C(31) N(1) C(29) C(30) 65.0(8) no . . . . C(33) N(2) C(35) C(36) 64.6(8) no . . . . C(35) N(2) C(33) C(34) 61.7(8) no . . . . C(33) N(2) C(37) C(38) -178.0(6) no . . . . C(37) N(2) C(33) C(34) -177.4(6) no . . . . C(33) N(2) C(39) C(40) -54.2(8) no . . . . C(39) N(2) C(33) C(34) -57.6(8) no . . . . C(35) N(2) C(37) C(38) -56.6(8) no . . . . C(37) N(2) C(35) C(36) -54.0(8) no . . . . C(35) N(2) C(39) C(40) -176.1(6) no . . . . C(39) N(2) C(35) C(36) -174.0(6) no . . . . C(37) N(2) C(39) C(40) 63.7(8) no . . . . C(39) N(2) C(37) C(38) 61.7(8) no . . . . C(41) N(3) C(43) C(44) -62.9(7) no . . . . C(43) N(3) C(41) C(42) -69.9(8) no . . . . C(41) N(3) C(45) C(46) -176.4(6) no . . . . C(45) N(3) C(41) C(42) 168.9(6) no . . . . C(41) N(3) C(47) C(48) 60.8(7) no . . . . C(47) N(3) C(41) C(42) 47.9(8) no . . . . C(43) N(3) C(45) C(46) 61.8(8) no . . . . C(45) N(3) C(43) C(44) 56.7(8) no . . . . C(43) N(3) C(47) C(48) -178.2(5) no . . . . C(47) N(3) C(43) C(44) 176.4(6) no . . . . C(45) N(3) C(47) C(48) -58.5(7) no . . . . C(47) N(3) C(45) C(46) -55.2(8) no . . . . C(49) N(4) C(51) C(52) -57.7(7) no . . . . C(51) N(4) C(49) C(50) -53.2(8) no . . . . C(49) N(4) C(53) C(54) -178.0(6) no . . . . C(53) N(4) C(49) C(50) -173.8(6) no . . . . C(49) N(4) C(55) C(56) 58.5(7) no . . . . C(55) N(4) C(49) C(50) 66.4(7) no . . . . C(51) N(4) C(53) C(54) 60.2(8) no . . . . C(53) N(4) C(51) C(52) 60.2(7) no . . . . C(51) N(4) C(55) C(56) -178.9(5) no . . . . C(55) N(4) C(51) C(52) -179.3(5) no . . . . C(53) N(4) C(55) C(56) -58.5(7) no . . . . C(55) N(4) C(53) C(54) -58.3(8) no . . . . S(1) C(1) C(2) S(2) -0.5(9) no . . . . S(1) C(1) C(2) C(5) -175.9(5) no . . . . S(1) C(1) C(3) O(3) 177.1(5) no . . . . S(1) C(1) C(3) O(4) -1.5(8) no . . . . C(2) C(1) C(3) O(3) -1.4(11) no . . . . C(2) C(1) C(3) O(4) 180.0(6) no . . . . C(3) C(1) C(2) S(2) 178.0(6) no . . . . C(3) C(1) C(2) C(5) 2.5(11) no . . . . S(2) C(2) C(5) O(5) -80.3(8) no . . . . S(2) C(2) C(5) O(6) 95.2(6) no . . . . C(1) C(2) C(5) O(5) 95.6(10) no . . . . C(1) C(2) C(5) O(6) -88.9(8) no . . . . S(3) C(7) C(8) S(4) 5.5(10) no . . . . S(3) C(7) C(8) C(11) -168.6(5) no . . . . S(3) C(7) C(9) O(7) 180.0(6) no . . . . S(3) C(7) C(9) O(8) 0.2(9) no . . . . C(8) C(7) C(9) O(7) 1.9(11) no . . . . C(8) C(7) C(9) O(8) -177.9(6) no . . . . C(9) C(7) C(8) S(4) -176.4(6) no . . . . C(9) C(7) C(8) C(11) 9.4(10) no . . . . S(4) C(8) C(11) O(9) -92.2(7) no . . . . S(4) C(8) C(11) O(10) 82.3(7) no . . . . C(7) C(8) C(11) O(9) 82.5(10) no . . . . C(7) C(8) C(11) O(10) -103.0(8) no . . . . S(5) C(13) C(14) S(6) 3.6(9) no . . . . S(5) C(13) C(14) C(17) -172.9(4) no . . . . S(5) C(13) C(15) O(13) -177.7(6) no . . . . S(5) C(13) C(15) O(14) 3.3(8) no . . . . C(14) C(13) C(15) O(13) 1.3(11) no . . . . C(14) C(13) C(15) O(14) -177.7(6) no . . . . C(15) C(13) C(14) S(6) -175.4(6) no . . . . C(15) C(13) C(14) C(17) 8.1(10) no . . . . S(6) C(14) C(17) O(15) -91.3(7) no . . . . S(6) C(14) C(17) O(16) 84.1(6) no . . . . C(13) C(14) C(17) O(15) 85.6(9) no . . . . C(13) C(14) C(17) O(16) -99.0(8) no . . . . S(7) C(19) C(20) S(8) -0.2(10) no . . . . S(7) C(19) C(20) C(23) -177.4(5) no . . . . S(7) C(19) C(21) O(17) -169.6(6) no . . . . S(7) C(19) C(21) O(18) 8.5(9) no . . . . C(20) C(19) C(21) O(17) 10.4(11) no . . . . C(20) C(19) C(21) O(18) -171.5(6) no . . . . C(21) C(19) C(20) S(8) 179.8(6) no . . . . C(21) C(19) C(20) C(23) 2.7(11) no . . . . S(8) C(20) C(23) O(19) -88.4(8) no . . . . S(8) C(20) C(23) O(20) 86.3(7) no . . . . C(19) C(20) C(23) O(19) 89.0(10) no . . . . C(19) C(20) C(23) O(20) -96.3(8) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) O(4) 2.835(6) no . . S(2) O(5) 3.315(6) no . . S(2) O(6) 3.382(6) no . . S(3) O(8) 2.874(6) no . . S(4) O(9) 3.425(6) no . . S(4) O(10) 3.276(6) no . . S(5) O(14) 2.831(6) no . . S(6) O(15) 3.412(6) no . . S(6) O(16) 3.290(6) no . . S(7) O(18) 2.901(6) no . . S(8) O(19) 3.378(6) no . . S(8) O(20) 3.276(6) no . . O(3) O(5) 3.137(8) no . . O(3) O(6) 3.013(7) no . . O(3) C(2) 2.847(9) no . . O(3) C(4) 2.663(10) no . . O(3) C(5) 2.674(9) no . . O(4) C(2) 3.587(9) no . . O(5) C(1) 3.340(8) no . . O(5) C(3) 3.598(9) no . . O(5) C(6) 2.640(10) no . . O(6) C(1) 3.225(8) no . . O(6) C(3) 3.445(9) no . . O(7) O(9) 2.992(7) no . . O(7) O(10) 3.065(7) no . . O(7) C(8) 2.824(9) no . . O(7) C(10) 2.592(9) no . . O(7) C(11) 2.612(9) no . . O(9) C(7) 3.234(8) no . . O(9) C(9) 3.402(9) no . . O(9) C(12) 2.654(11) no . . O(10) C(7) 3.320(9) no . . O(10) C(9) 3.530(9) no . . O(13) O(15) 3.064(7) no . . O(13) O(16) 3.059(7) no . . O(13) C(14) 2.852(9) no . . O(13) C(16) 2.650(10) no . . O(13) C(17) 2.657(9) no . . O(14) C(14) 3.598(9) no . . O(15) C(13) 3.243(9) no . . O(15) C(15) 3.462(9) no . . O(15) C(18) 2.625(10) no . . O(16) C(13) 3.281(9) no . . O(16) C(15) 3.510(9) no . . O(17) O(19) 3.089(8) no . . O(17) O(20) 3.039(7) no . . O(17) C(20) 2.828(9) no . . O(17) C(22) 2.603(10) no . . O(17) C(23) 2.652(9) no . . O(19) C(19) 3.300(9) no . . O(19) C(21) 3.494(9) no . . O(19) C(24) 2.665(10) no . . O(20) C(19) 3.268(9) no . . O(20) C(21) 3.520(9) no . . C(3) C(5) 2.947(10) no . . C(9) C(11) 2.877(10) no . . C(15) C(17) 2.906(11) no . . C(21) C(23) 2.919(10) no . . C(25) C(28) 3.114(13) no . . C(25) C(32) 3.011(12) no . . C(26) C(27) 3.154(12) no . . C(26) C(31) 2.962(11) no . . C(26) C(32) 3.429(12) no . . C(27) C(30) 2.981(11) no . . C(28) C(29) 2.954(11) no . . C(28) C(30) 3.390(12) no . . C(29) C(32) 3.043(12) no . . C(30) C(31) 3.100(11) no . . C(33) C(36) 3.099(13) no . . C(33) C(40) 2.994(13) no . . C(34) C(35) 3.058(13) no . . C(34) C(39) 3.013(12) no . . C(34) C(40) 3.519(14) no . . C(35) C(38) 3.005(11) no . . C(36) C(37) 2.980(12) no . . C(36) C(38) 3.487(12) no . . C(37) C(40) 3.070(13) no . . C(38) C(39) 3.051(12) no . . C(41) C(44) 3.076(12) no . . C(41) C(48) 3.025(13) no . . C(42) C(43) 3.138(11) no . . C(42) C(47) 2.928(12) no . . C(42) C(48) 3.447(12) no . . C(43) C(46) 3.037(11) no . . C(44) C(45) 3.007(12) no . . C(45) C(48) 3.001(12) no . . C(46) C(47) 2.974(11) no . . C(46) C(48) 3.518(12) no . . C(49) C(52) 3.042(11) no . . C(49) C(56) 3.033(11) no . . C(50) C(51) 2.981(11) no . . C(50) C(52) 3.526(12) no . . C(50) C(55) 3.080(11) no . . C(51) C(54) 3.031(12) no . . C(52) C(53) 3.033(12) no . . C(53) C(56) 3.039(12) no . . C(54) C(55) 3.021(11) no . . S(1) C(28) 3.530(9) no . 3_565 S(2) C(37) 3.562(8) no . . S(2) C(55) 3.447(8) no . 3_666 O(1) C(12) 3.222(11) no . 2_555 O(1) C(26) 3.360(9) no . 3_565 O(1) C(30) 3.437(9) no . 1_565 O(1) C(31) 3.313(9) no . 1_565 O(2) C(30) 3.532(10) no . 1_565 O(2) C(32) 3.523(10) no . 1_565 O(2) C(55) 3.273(8) no . 3_666 O(2) C(56) 3.364(9) no . 3_666 O(3) C(18) 3.346(10) no . 3_566 O(3) C(36) 3.094(11) no . 4_455 O(4) O(8) 3.372(7) no . 4_465 O(4) C(10) 3.553(9) no . 4_465 O(4) C(26) 3.360(10) no . . O(4) C(28) 3.363(10) no . 3_565 O(5) C(32) 3.358(10) no . . O(5) C(54) 3.367(10) no . 3_656 O(6) C(18) 3.477(11) no . 3_566 O(8) O(4) 3.372(7) no . 4_565 O(8) C(18) 3.550(9) no . 2_556 O(8) C(38) 3.330(10) no . . O(9) C(29) 3.360(9) no . . O(9) C(30) 3.417(9) no . . O(9) C(33) 3.583(10) no . . O(11) C(41) 3.397(11) no . 3_666 O(11) C(42) 3.218(11) no . 3_666 O(11) C(43) 3.278(9) no . 4_465 O(11) C(44) 3.512(10) no . 3_666 O(11) C(44) 3.572(10) no . 4_465 O(12) C(39) 3.077(9) no . 2_556 O(12) C(40) 3.202(10) no . 2_556 O(12) C(46) 3.277(10) no . 4_465 O(13) C(6) 3.408(10) no . 3_566 O(13) C(48) 3.399(10) no . 4_455 O(13) C(52) 3.582(10) no . 1_455 O(14) C(48) 3.497(10) no . 4_455 O(15) C(38) 3.417(9) no . 2_546 O(15) C(45) 3.517(10) no . 4_455 O(15) C(46) 3.224(10) no . 4_455 O(15) C(52) 3.533(10) no . 1_455 O(16) C(35) 3.522(9) no . 2_556 O(17) C(47) 3.235(10) no . . O(17) C(48) 3.297(10) no . . O(19) C(16) 3.498(10) no . 4_555 O(19) C(48) 3.442(10) no . . O(19) C(49) 3.279(9) no . 4_455 O(19) C(50) 3.338(10) no . 4_455 O(20) C(47) 3.597(9) no . 3_666 C(1) C(10) 3.423(11) no . 4_465 C(1) C(25) 3.447(10) no . . C(3) C(10) 3.496(11) no . 4_465 C(3) C(26) 3.471(11) no . . C(6) O(13) 3.408(10) no . 3_566 C(7) C(37) 3.599(10) no . . C(9) C(37) 3.580(11) no . . C(10) O(4) 3.553(9) no . 4_565 C(10) C(1) 3.423(11) no . 4_565 C(10) C(3) 3.496(11) no . 4_565 C(12) O(1) 3.222(11) no . 2_545 C(13) C(22) 3.447(11) no . 4_465 C(15) C(22) 3.450(11) no . 4_465 C(15) C(48) 3.265(11) no . 4_455 C(16) O(19) 3.498(10) no . 4_455 C(18) O(3) 3.346(10) no . 3_566 C(18) O(6) 3.477(11) no . 3_566 C(18) O(8) 3.550(9) no . 2_546 C(19) C(42) 3.579(11) no . 3_666 C(20) C(42) 3.553(11) no . 3_666 C(22) C(13) 3.447(11) no . 4_565 C(22) C(15) 3.450(11) no . 4_565 C(25) C(1) 3.447(10) no . . C(26) O(1) 3.360(9) no . 3_565 C(26) O(4) 3.360(10) no . . C(26) C(3) 3.471(11) no . . C(28) S(1) 3.530(9) no . 3_565 C(28) O(4) 3.363(10) no . 3_565 C(29) O(9) 3.360(9) no . . C(30) O(1) 3.437(9) no . 1_545 C(30) O(2) 3.532(10) no . 1_545 C(30) O(9) 3.417(9) no . . C(31) O(1) 3.313(9) no . 1_545 C(32) O(2) 3.523(10) no . 1_545 C(32) O(5) 3.358(10) no . . C(33) O(9) 3.583(10) no . . C(35) O(16) 3.522(9) no . 2_546 C(36) O(3) 3.094(11) no . 4_555 C(37) S(2) 3.562(8) no . . C(37) C(7) 3.599(10) no . . C(37) C(9) 3.580(11) no . . C(38) O(8) 3.330(10) no . . C(38) O(15) 3.417(9) no . 2_556 C(39) O(12) 3.077(9) no . 2_546 C(40) O(12) 3.202(10) no . 2_546 C(41) O(11) 3.397(11) no . 3_666 C(42) O(11) 3.218(11) no . 3_666 C(42) C(19) 3.579(11) no . 3_666 C(42) C(20) 3.553(11) no . 3_666 C(43) O(11) 3.278(9) no . 4_565 C(44) O(11) 3.512(10) no . 3_666 C(44) O(11) 3.572(10) no . 4_565 C(45) O(15) 3.517(10) no . 4_555 C(46) O(12) 3.277(10) no . 4_565 C(46) O(15) 3.224(10) no . 4_555 C(46) C(50) 3.550(12) no . . C(47) O(17) 3.235(10) no . . C(47) O(20) 3.597(9) no . 3_666 C(48) O(13) 3.399(10) no . 4_555 C(48) O(14) 3.497(10) no . 4_555 C(48) O(17) 3.297(10) no . . C(48) O(19) 3.442(10) no . . C(48) C(15) 3.265(11) no . 4_555 C(49) O(19) 3.279(9) no . 4_555 C(50) O(19) 3.338(10) no . 4_555 C(50) C(46) 3.550(12) no . . C(52) O(13) 3.582(10) no . 1_655 C(52) O(15) 3.533(10) no . 1_655 C(54) O(5) 3.367(10) no . 3_656 C(55) S(2) 3.447(8) no . 3_666 C(55) O(2) 3.273(8) no . 3_666 C(56) O(2) 3.364(9) no . 3_666 O(3) H(1) 2.9907 no . . O(3) H(2) 3.5158 no . . O(3) H(3) 2.3205 no . . O(3) H(4) 3.4496 no . . O(5) H(4) 2.9739 no . . O(5) H(5) 3.4914 no . . O(5) H(6) 2.2818 no . . O(7) H(7) 2.9151 no . . O(7) H(8) 3.4494 no . . O(7) H(9) 2.2335 no . . O(7) H(10) 3.5099 no . . O(9) H(10) 2.9935 no . . O(9) H(11) 3.5024 no . . O(9) H(12) 2.3060 no . . O(13) H(13) 2.9729 no . . O(13) H(14) 3.5055 no . . O(13) H(15) 2.3050 no . . O(13) H(16) 3.5344 no . . O(15) H(16) 2.9439 no . . O(15) H(17) 3.4823 no . . O(15) H(18) 2.2784 no . . O(17) H(19) 2.9209 no . . O(17) H(20) 3.4622 no . . O(17) H(21) 2.2394 no . . O(19) H(22) 2.9761 no . . O(19) H(23) 3.5241 no . . O(19) H(24) 2.3384 no . . N(1) H(27) 2.9740 no . . N(1) H(28) 3.3265 no . . N(1) H(29) 2.5835 no . . N(1) H(32) 2.9666 no . . N(1) H(33) 3.3199 no . . N(1) H(34) 2.5629 no . . N(1) H(37) 2.9693 no . . N(1) H(38) 3.3106 no . . N(1) H(39) 2.5846 no . . N(1) H(42) 2.9558 no . . N(1) H(43) 3.3051 no . . N(1) H(44) 2.5499 no . . N(2) H(47) 2.9504 no . . N(2) H(48) 3.3169 no . . N(2) H(49) 2.5556 no . . N(2) H(52) 2.9660 no . . N(2) H(53) 3.3060 no . . N(2) H(54) 2.5824 no . . N(2) H(57) 2.9611 no . . N(2) H(58) 3.3047 no . . N(2) H(59) 2.5685 no . . N(2) H(62) 2.9705 no . . N(2) H(63) 3.3345 no . . N(2) H(64) 2.5843 no . . N(3) H(67) 2.9463 no . . N(3) H(68) 3.2994 no . . N(3) H(69) 2.5554 no . . N(3) H(72) 2.9637 no . . N(3) H(73) 3.3070 no . . N(3) H(74) 2.5609 no . . N(3) H(77) 2.9564 no . . N(3) H(78) 3.3047 no . . N(3) H(79) 2.5583 no . . N(3) H(82) 2.9507 no . . N(3) H(83) 3.3004 no . . N(3) H(84) 2.5472 no . . N(4) H(87) 2.9513 no . . N(4) H(88) 3.3028 no . . N(4) H(89) 2.5565 no . . N(4) H(92) 2.9703 no . . N(4) H(93) 3.3188 no . . N(4) H(94) 2.5724 no . . N(4) H(97) 2.9674 no . . N(4) H(98) 3.3142 no . . N(4) H(99) 2.5736 no . . N(4) H(102) 2.9814 no . . N(4) H(103) 3.3292 no . . N(4) H(104) 2.5950 no . . C(3) H(1) 2.7923 no . . C(3) H(2) 3.1127 no . . C(3) H(3) 2.4401 no . . C(5) H(4) 2.7870 no . . C(5) H(5) 3.1216 no . . C(5) H(6) 2.4258 no . . C(9) H(7) 2.7737 no . . C(9) H(8) 3.1021 no . . C(9) H(9) 2.4040 no . . C(11) H(10) 2.7767 no . . C(11) H(11) 3.0942 no . . C(11) H(12) 2.4241 no . . C(15) H(13) 2.8037 no . . C(15) H(14) 3.1200 no . . C(15) H(15) 2.4390 no . . C(17) H(16) 2.7590 no . . C(17) H(17) 3.0758 no . . C(17) H(18) 2.4009 no . . C(21) H(19) 2.7631 no . . C(21) H(20) 3.0877 no . . C(21) H(21) 2.3843 no . . C(23) H(22) 2.7997 no . . C(23) H(23) 3.1108 no . . C(23) H(24) 2.4380 no . . C(25) H(30) 3.3252 no . . C(25) H(31) 2.6241 no . . C(25) H(32) 3.0648 no . . C(25) H(34) 3.1041 no . . C(25) H(35) 2.5221 no . . C(25) H(36) 2.6124 no . . C(25) H(40) 2.6834 no . . C(25) H(41) 3.3194 no . . C(25) H(44) 2.5434 no . . C(26) H(31) 2.7743 no . . C(26) H(40) 2.6327 no . . C(26) H(44) 3.0208 no . . C(27) H(25) 3.3145 no . . C(27) H(26) 2.6239 no . . C(27) H(27) 3.1097 no . . C(27) H(29) 3.1511 no . . C(27) H(35) 2.7099 no . . C(27) H(36) 3.3082 no . . C(27) H(37) 3.5871 no . . C(27) H(39) 2.5162 no . . C(27) H(40) 2.5538 no . . C(27) H(41) 2.5851 no . . C(28) H(26) 2.7182 no . . C(28) H(35) 2.6534 no . . C(28) H(39) 2.9694 no . . C(29) H(25) 2.4995 no . . C(29) H(26) 2.6421 no . . C(29) H(30) 2.7568 no . . C(29) H(31) 3.2983 no . . C(29) H(32) 3.5384 no . . C(29) H(34) 2.4611 no . . C(29) H(40) 3.3002 no . . C(29) H(41) 2.6786 no . . C(29) H(42) 3.0128 no . . C(29) H(44) 2.9789 no . . C(30) H(30) 2.7385 no . . C(30) H(34) 2.9144 no . . C(30) H(41) 2.7702 no . . C(30) H(42) 3.4444 no . . C(31) H(25) 2.7560 no . . C(31) H(26) 3.3062 no . . C(31) H(27) 3.5440 no . . C(31) H(29) 2.4755 no . . C(31) H(30) 2.5219 no . . C(31) H(31) 2.6391 no . . C(31) H(35) 3.3010 no . . C(31) H(36) 2.6442 no . . C(31) H(37) 3.0655 no . . C(31) H(39) 3.0788 no . . C(32) H(25) 2.7644 no . . C(32) H(29) 2.9620 no . . C(32) H(36) 2.6740 no . . C(32) H(37) 3.4547 no . . C(33) H(50) 3.3057 no . . C(33) H(51) 2.6336 no . . C(33) H(52) 3.0632 no . . C(33) H(54) 3.0865 no . . C(33) H(55) 2.5546 no . . C(33) H(56) 2.5882 no . . C(33) H(60) 2.7235 no . . C(33) H(61) 3.3094 no . . C(33) H(62) 3.5919 no . . C(33) H(64) 2.5240 no . . C(34) H(51) 2.6721 no . . C(34) H(52) 3.4682 no . . C(34) H(60) 2.7188 no . . C(34) H(64) 3.1032 no . . C(35) H(45) 3.3076 no . . C(35) H(46) 2.6790 no . . C(35) H(47) 3.0148 no . . C(35) H(49) 2.9953 no . . C(35) H(55) 2.6882 no . . C(35) H(56) 3.2923 no . . C(35) H(59) 2.5457 no . . C(35) H(60) 2.5805 no . . C(35) H(61) 2.6241 no . . C(36) H(46) 2.7715 no . . C(36) H(47) 3.4448 no . . C(36) H(55) 2.6714 no . . C(36) H(59) 3.0778 no . . C(37) H(45) 2.5673 no . . C(37) H(46) 2.5909 no . . C(37) H(50) 2.7036 no . . C(37) H(51) 3.2911 no . . C(37) H(52) 3.5856 no . . C(37) H(54) 2.5202 no . . C(37) H(60) 3.3057 no . . C(37) H(61) 2.6331 no . . C(37) H(62) 3.0175 no . . C(37) H(64) 3.0435 no . . C(38) H(50) 2.7218 no . . C(38) H(54) 3.0640 no . . C(38) H(61) 2.6838 no . . C(38) H(62) 3.4072 no . . C(39) H(45) 2.6768 no . . C(39) H(46) 3.3181 no . . C(39) H(49) 2.5469 no . . C(39) H(50) 2.5433 no . . C(39) H(51) 2.6351 no . . C(39) H(55) 3.3044 no . . C(39) H(56) 2.6330 no . . C(39) H(57) 3.0070 no . . C(39) H(59) 3.0222 no . . C(40) H(45) 2.6455 no . . C(40) H(49) 3.1351 no . . C(40) H(56) 2.6933 no . . C(40) H(57) 3.4127 no . . C(41) H(70) 2.6441 no . . C(41) H(71) 3.3076 no . . C(41) H(74) 2.6419 no . . C(41) H(75) 2.5785 no . . C(41) H(76) 2.6329 no . . C(41) H(80) 3.3056 no . . C(41) H(81) 2.6596 no . . C(41) H(82) 2.9857 no . . C(41) H(84) 2.9740 no . . C(42) H(70) 2.7943 no . . C(42) H(74) 3.5220 no . . C(42) H(81) 2.5820 no . . C(42) H(82) 3.0715 no . . C(43) H(65) 2.5942 no . . C(43) H(66) 3.2991 no . . C(43) H(69) 2.7437 no . . C(43) H(75) 3.3057 no . . C(43) H(76) 2.6623 no . . C(43) H(77) 2.9975 no . . C(43) H(79) 2.9915 no . . C(43) H(80) 2.5540 no . . C(43) H(81) 2.5854 no . . C(44) H(65) 2.6664 no . . C(44) H(69) 3.5919 no . . C(44) H(76) 2.6574 no . . C(44) H(77) 3.2678 no . . C(45) H(65) 2.6875 no . . C(45) H(66) 2.5133 no . . C(45) H(70) 3.3045 no . . C(45) H(71) 2.6950 no . . C(45) H(72) 2.9791 no . . C(45) H(74) 2.9280 no . . C(45) H(80) 2.6844 no . . C(45) H(81) 3.3118 no . . C(45) H(84) 2.5336 no . . C(46) H(71) 2.7211 no . . C(46) H(72) 3.2685 no . . C(46) H(80) 2.6402 no . . C(46) H(84) 3.1336 no . . C(47) H(65) 3.2930 no . . C(47) H(66) 2.7632 no . . C(47) H(67) 2.9203 no . . C(47) H(69) 2.7881 no . . C(47) H(70) 2.5865 no . . C(47) H(71) 2.5381 no . . C(47) H(75) 2.7000 no . . C(47) H(76) 3.3108 no . . C(47) H(77) 3.5876 no . . C(47) H(79) 2.5035 no . . C(48) H(66) 2.7937 no . . C(48) H(67) 3.0622 no . . C(48) H(75) 2.6847 no . . C(48) H(79) 3.1211 no . . C(49) H(90) 2.7082 no . . C(49) H(91) 3.3116 no . . C(49) H(94) 2.5848 no . . C(49) H(95) 2.5397 no . . C(49) H(96) 2.5689 no . . C(49) H(100) 3.2956 no . . C(49) H(101) 2.6784 no . . C(49) H(102) 3.0052 no . . C(49) H(104) 2.9734 no . . C(50) H(90) 2.6583 no . . C(50) H(94) 3.1344 no . . C(50) H(101) 2.7519 no . . C(50) H(102) 3.4150 no . . C(51) H(85) 2.7241 no . . C(51) H(86) 3.3168 no . . C(51) H(87) 3.5821 no . . C(51) H(89) 2.5051 no . . C(51) H(95) 3.2965 no . . C(51) H(96) 2.6684 no . . C(51) H(97) 2.9972 no . . C(51) H(99) 2.9761 no . . C(51) H(100) 2.5863 no . . C(51) H(101) 2.5978 no . . C(52) H(85) 2.7466 no . . C(52) H(89) 3.1018 no . . C(52) H(96) 2.6914 no . . C(52) H(97) 3.3161 no . . C(53) H(85) 2.5106 no . . C(53) H(86) 2.6015 no . . C(53) H(90) 3.3008 no . . C(53) H(91) 2.6547 no . . C(53) H(92) 2.9950 no . . C(53) H(94) 2.9841 no . . C(53) H(100) 2.6718 no . . C(53) H(101) 3.3070 no . . C(53) H(104) 2.5980 no . . C(54) H(91) 2.6759 no . . C(54) H(92) 3.3189 no . . C(54) H(100) 2.6742 no . . C(54) H(104) 3.2471 no . . C(55) H(85) 3.2987 no . . C(55) H(86) 2.6256 no . . C(55) H(87) 3.0312 no . . C(55) H(89) 3.0592 no . . C(55) H(90) 2.5893 no . . C(55) H(91) 2.6021 no . . C(55) H(95) 2.6680 no . . C(55) H(96) 3.3126 no . . C(55) H(99) 2.5690 no . . C(56) H(86) 2.6476 no . . C(56) H(87) 3.4131 no . . C(56) H(95) 2.6937 no . . C(56) H(99) 3.2356 no . . H(25) H(27) 2.7250 no . . H(25) H(28) 2.1686 no . . H(25) H(29) 2.4554 no . . H(25) H(31) 3.5143 no . . H(25) H(35) 2.6394 no . . H(25) H(36) 2.3273 no . . H(25) H(40) 3.0786 no . . H(25) H(41) 3.5866 no . . H(25) H(42) 3.3079 no . . H(25) H(43) 3.4371 no . . H(25) H(44) 2.0604 no . . H(26) H(27) 2.1619 no . . H(26) H(28) 2.4736 no . . H(26) H(29) 2.7285 no . . H(26) H(30) 3.5187 no . . H(26) H(31) 2.7765 no . . H(26) H(32) 2.4908 no . . H(26) H(34) 2.6367 no . . H(26) H(35) 2.3824 no . . H(26) H(36) 2.9731 no . . H(26) H(40) 3.4883 no . . H(26) H(44) 3.4287 no . . H(27) H(31) 2.5527 no . . H(27) H(32) 3.2135 no . . H(27) H(40) 3.1241 no . . H(28) H(40) 3.3458 no . . H(28) H(44) 3.1851 no . . H(29) H(31) 2.6960 no . . H(29) H(40) 1.9265 no . . H(29) H(41) 3.3451 no . . H(29) H(43) 3.0751 no . . H(29) H(44) 2.7672 no . . H(30) H(32) 2.7630 no . . H(30) H(33) 2.1982 no . . H(30) H(34) 2.4807 no . . H(30) H(35) 3.1179 no . . H(30) H(36) 3.5720 no . . H(30) H(37) 3.2534 no . . H(30) H(38) 3.4360 no . . H(30) H(39) 2.0423 no . . H(30) H(40) 2.7099 no . . H(30) H(41) 2.3162 no . . H(31) H(32) 2.1884 no . . H(31) H(33) 2.4809 no . . H(31) H(34) 2.7344 no . . H(31) H(35) 3.5068 no . . H(31) H(39) 3.4113 no . . H(31) H(40) 2.4070 no . . H(31) H(41) 2.9281 no . . H(32) H(35) 3.1383 no . . H(33) H(35) 3.3685 no . . H(33) H(39) 3.1151 no . . H(34) H(35) 1.9426 no . . H(34) H(36) 3.3436 no . . H(34) H(38) 3.0355 no . . H(34) H(39) 2.7060 no . . H(35) H(37) 2.7382 no . . H(35) H(38) 2.1800 no . . H(35) H(39) 2.4790 no . . H(35) H(41) 3.5456 no . . H(36) H(37) 2.1815 no . . H(36) H(38) 2.4863 no . . H(36) H(39) 2.7523 no . . H(36) H(40) 3.5046 no . . H(36) H(41) 2.9107 no . . H(36) H(42) 2.5128 no . . H(36) H(44) 2.4785 no . . H(37) H(41) 2.5985 no . . H(37) H(42) 2.9412 no . . H(39) H(41) 2.6146 no . . H(40) H(42) 2.7294 no . . H(40) H(43) 2.1742 no . . H(40) H(44) 2.4585 no . . H(41) H(42) 2.1662 no . . H(41) H(43) 2.4776 no . . H(41) H(44) 2.7305 no . . H(45) H(47) 2.7245 no . . H(45) H(48) 2.1884 no . . H(45) H(49) 2.4610 no . . H(45) H(51) 3.4964 no . . H(45) H(55) 2.7771 no . . H(45) H(56) 2.3600 no . . H(45) H(60) 3.0186 no . . H(45) H(61) 3.5078 no . . H(45) H(62) 3.1846 no . . H(45) H(63) 3.3261 no . . H(45) H(64) 1.9416 no . . H(46) H(47) 2.1775 no . . H(46) H(48) 2.5051 no . . H(46) H(49) 2.7464 no . . H(46) H(50) 3.5490 no . . H(46) H(51) 2.8970 no . . H(46) H(52) 2.5972 no . . H(46) H(54) 2.6253 no . . H(46) H(55) 2.3497 no . . H(46) H(56) 2.8609 no . . H(46) H(60) 3.5696 no . . H(46) H(64) 3.3665 no . . H(47) H(51) 2.4974 no . . H(47) H(52) 2.9477 no . . H(47) H(60) 3.2831 no . . H(48) H(60) 3.3750 no . . H(48) H(64) 3.2371 no . . H(49) H(51) 2.4841 no . . H(49) H(60) 2.0116 no . . H(49) H(61) 3.4024 no . . H(49) H(63) 3.2971 no . . H(49) H(64) 2.9391 no . . H(50) H(52) 2.7349 no . . H(50) H(53) 2.1622 no . . H(50) H(54) 2.4679 no . . H(50) H(55) 3.0445 no . . H(50) H(56) 3.5293 no . . H(50) H(57) 3.2607 no . . H(50) H(58) 3.4026 no . . H(50) H(59) 2.0261 no . . H(50) H(60) 2.7321 no . . H(50) H(61) 2.3585 no . . H(51) H(52) 2.1646 no . . H(51) H(53) 2.4596 no . . H(51) H(54) 2.7320 no . . H(51) H(55) 3.5094 no . . H(51) H(59) 3.4159 no . . H(51) H(60) 2.4091 no . . H(51) H(61) 2.9429 no . . H(52) H(55) 3.2023 no . . H(53) H(55) 3.3606 no . . H(53) H(59) 3.2211 no . . H(54) H(55) 1.9776 no . . H(54) H(56) 3.3840 no . . H(54) H(58) 3.1944 no . . H(54) H(59) 2.8635 no . . H(55) H(57) 2.7264 no . . H(55) H(58) 2.1546 no . . H(55) H(59) 2.4484 no . . H(55) H(61) 3.5064 no . . H(56) H(57) 2.1493 no . . H(56) H(58) 2.4487 no . . H(56) H(59) 2.7110 no . . H(56) H(60) 3.5068 no . . H(56) H(61) 2.8632 no . . H(56) H(62) 2.5049 no . . H(56) H(64) 2.5420 no . . H(57) H(61) 2.5041 no . . H(57) H(62) 2.8930 no . . H(59) H(61) 2.5253 no . . H(60) H(62) 2.7371 no . . H(60) H(63) 2.1872 no . . H(60) H(64) 2.4723 no . . H(61) H(62) 2.1816 no . . H(61) H(63) 2.4938 no . . H(61) H(64) 2.7474 no . . H(65) H(67) 2.7058 no . . H(65) H(68) 2.1471 no . . H(65) H(69) 2.4381 no . . H(65) H(70) 2.7948 no . . H(65) H(71) 3.4784 no . . H(65) H(72) 3.3190 no . . H(65) H(73) 3.2544 no . . H(65) H(74) 2.0006 no . . H(65) H(75) 2.9397 no . . H(65) H(76) 2.5173 no . . H(65) H(81) 3.4621 no . . H(66) H(67) 2.1421 no . . H(66) H(68) 2.4587 no . . H(66) H(69) 2.7166 no . . H(66) H(70) 3.5313 no . . H(66) H(74) 3.3623 no . . H(66) H(75) 2.2756 no . . H(66) H(76) 2.7549 no . . H(66) H(80) 3.5992 no . . H(66) H(81) 3.0666 no . . H(66) H(82) 2.6770 no . . H(66) H(84) 2.5396 no . . H(67) H(70) 3.4640 no . . H(67) H(81) 2.5293 no . . H(67) H(82) 2.4678 no . . H(67) H(84) 3.4375 no . . H(68) H(70) 3.3673 no . . H(68) H(81) 3.5158 no . . H(69) H(70) 2.1606 no . . H(69) H(71) 3.4997 no . . H(69) H(74) 3.4751 no . . H(69) H(80) 3.5482 no . . H(69) H(81) 2.2330 no . . H(69) H(82) 3.3712 no . . H(70) H(72) 2.7266 no . . H(70) H(73) 2.1636 no . . H(70) H(74) 2.4513 no . . H(70) H(76) 3.5084 no . . H(70) H(80) 2.8259 no . . H(70) H(81) 2.3863 no . . H(71) H(72) 2.1563 no . . H(71) H(73) 2.4627 no . . H(71) H(74) 2.7189 no . . H(71) H(75) 3.5487 no . . H(71) H(76) 2.9696 no . . H(71) H(77) 2.5710 no . . H(71) H(79) 2.5133 no . . H(71) H(80) 2.3018 no . . H(71) H(81) 2.7949 no . . H(72) H(76) 2.5279 no . . H(72) H(77) 2.7165 no . . H(74) H(76) 2.4140 no . . H(75) H(77) 2.7355 no . . H(75) H(78) 2.1731 no . . H(75) H(79) 2.4703 no . . H(75) H(80) 3.0090 no . . H(75) H(81) 3.5429 no . . H(75) H(82) 3.2525 no . . H(75) H(83) 3.3391 no . . H(75) H(84) 1.9769 no . . H(76) H(77) 2.1725 no . . H(76) H(78) 2.4752 no . . H(76) H(79) 2.7398 no . . H(76) H(80) 3.5230 no . . H(76) H(84) 3.3810 no . . H(77) H(80) 3.1967 no . . H(78) H(80) 3.3049 no . . H(78) H(84) 3.2778 no . . H(79) H(80) 1.9306 no . . H(79) H(81) 3.3467 no . . H(79) H(83) 3.2548 no . . H(79) H(84) 2.9583 no . . H(80) H(82) 2.7483 no . . H(80) H(83) 2.1852 no . . H(80) H(84) 2.4738 no . . H(81) H(82) 2.1795 no . . H(81) H(83) 2.4779 no . . H(81) H(84) 2.7358 no . . H(85) H(87) 2.7460 no . . H(85) H(88) 2.1980 no . . H(85) H(89) 2.4842 no . . H(85) H(90) 3.0519 no . . H(85) H(91) 3.5541 no . . H(85) H(92) 3.2936 no . . H(85) H(93) 3.4210 no . . H(85) H(94) 2.0532 no . . H(85) H(95) 2.7206 no . . H(85) H(96) 2.3016 no . . H(85) H(101) 3.5480 no . . H(86) H(87) 2.1939 no . . H(86) H(88) 2.5044 no . . H(86) H(89) 2.7589 no . . H(86) H(90) 3.5366 no . . H(86) H(94) 3.4474 no . . H(86) H(95) 2.3671 no . . H(86) H(96) 2.8794 no . . H(86) H(100) 3.4838 no . . H(86) H(101) 2.9058 no . . H(86) H(102) 2.4974 no . . H(86) H(103) 3.5963 no . . H(86) H(104) 2.4499 no . . H(87) H(90) 3.1930 no . . H(87) H(101) 2.5667 no . . H(87) H(102) 2.8957 no . . H(88) H(90) 3.3391 no . . H(88) H(94) 3.2859 no . . H(89) H(90) 1.9482 no . . H(89) H(91) 3.3578 no . . H(89) H(93) 3.2404 no . . H(89) H(94) 2.9239 no . . H(89) H(101) 2.5962 no . . H(90) H(92) 2.7502 no . . H(90) H(93) 2.1905 no . . H(90) H(94) 2.4763 no . . H(90) H(96) 3.5274 no . . H(90) H(100) 2.8215 no . . H(90) H(101) 2.3767 no . . H(91) H(92) 2.1836 no . . H(91) H(93) 2.4841 no . . H(91) H(94) 2.7395 no . . H(91) H(95) 3.5090 no . . H(91) H(96) 2.9383 no . . H(91) H(97) 2.5284 no . . H(91) H(99) 2.4678 no . . H(91) H(100) 2.3782 no . . H(91) H(101) 2.8559 no . . H(92) H(96) 2.5374 no . . H(92) H(97) 2.7759 no . . H(94) H(96) 2.4894 no . . H(95) H(97) 2.7384 no . . H(95) H(98) 2.1842 no . . H(95) H(99) 2.4748 no . . H(95) H(100) 2.9557 no . . H(95) H(101) 3.5191 no . . H(95) H(102) 3.2769 no . . H(95) H(103) 3.3436 no . . H(95) H(104) 2.0108 no . . H(96) H(97) 2.1813 no . . H(96) H(98) 2.4896 no . . H(96) H(99) 2.7481 no . . H(96) H(100) 3.5262 no . . H(96) H(104) 3.4262 no . . H(97) H(100) 3.2611 no . . H(98) H(100) 3.3178 no . . H(98) H(104) 3.3856 no . . H(99) H(100) 1.9805 no . . H(99) H(101) 3.3928 no . . H(99) H(103) 3.3780 no . . H(99) H(104) 3.0930 no . . H(100) H(102) 2.7320 no . . H(100) H(103) 2.1741 no . . H(100) H(104) 2.4698 no . . H(101) H(102) 2.1735 no . . H(101) H(103) 2.4810 no . . H(101) H(104) 2.7438 no . . W(1) H(11) 3.5719 no . 2_555 W(1) H(37) 3.3721 no . 1_565 W(1) H(41) 3.3933 no . 1_565 W(2) H(68) 3.5409 no . 3_666 W(2) H(71) 3.4273 no . 4_465 S(1) H(8) 3.2508 no . 4_465 S(1) H(9) 3.1312 no . 4_465 S(1) H(25) 3.3757 no . . S(1) H(26) 3.4217 no . . S(1) H(27) 2.9064 no . 3_565 S(1) H(28) 3.3284 no . . S(1) H(31) 3.0197 no . 3_565 S(1) H(32) 2.8103 no . 3_565 S(2) H(45) 3.2306 no . . S(2) H(56) 2.7082 no . . S(2) H(64) 3.3982 no . . S(2) H(100) 3.2225 no . 3_666 S(2) H(101) 2.9898 no . 3_666 S(2) H(103) 3.2969 no . 3_666 S(3) H(2) 3.3159 no . 4_565 S(3) H(11) 3.2244 no . 2_555 S(3) H(37) 3.3633 no . 1_565 S(3) H(55) 3.5504 no . . S(3) H(58) 3.5532 no . . S(3) H(103) 3.0364 no . 3_666 S(4) H(11) 3.3279 no . 2_555 S(4) H(12) 3.5748 no . 2_555 S(4) H(26) 2.9421 no . . S(4) H(27) 3.0472 no . 3_565 S(4) H(34) 3.4847 no . . S(4) H(35) 3.2505 no . . S(5) H(20) 3.4370 no . 4_465 S(5) H(21) 3.2938 no . 4_465 S(5) H(23) 3.3063 no . 2_556 S(5) H(24) 3.4626 no . 2_556 S(5) H(66) 3.0749 no . 4_455 S(6) H(49) 3.2043 no . 2_556 S(6) H(60) 2.8786 no . 2_556 S(6) H(75) 3.4336 no . 4_455 S(6) H(86) 3.2079 no . 4_455 S(6) H(95) 2.8686 no . 4_455 S(6) H(104) 3.0923 no . 4_455 S(7) H(63) 3.0375 no . 2_556 S(7) H(68) 3.2871 no . 3_666 S(7) H(95) 3.5696 no . 4_455 S(7) H(96) 3.2368 no . 4_455 S(8) H(65) 3.0642 no . 4_455 S(8) H(66) 3.2908 no . 4_455 S(8) H(69) 3.1761 no . 3_666 S(8) H(70) 2.9995 no . 3_666 S(8) H(73) 3.1877 no . 3_666 S(8) H(75) 3.5955 no . 4_455 S(8) H(76) 3.1562 no . 4_455 O(1) H(10) 2.7115 no . 2_555 O(1) H(11) 2.8581 no . 2_555 O(1) H(27) 2.8540 no . 3_565 O(1) H(29) 2.9805 no . 3_565 O(1) H(30) 3.0989 no . 1_565 O(1) H(31) 2.8804 no . 3_565 O(1) H(37) 3.0932 no . 1_565 O(1) H(39) 2.9162 no . 1_565 O(1) H(40) 3.5141 no . 3_565 O(1) H(41) 2.3740 no . 1_565 O(2) H(37) 2.6363 no . 1_565 O(2) H(41) 3.0028 no . 1_565 O(2) H(42) 2.7665 no . 1_565 O(2) H(48) 3.4927 no . 1_565 O(2) H(99) 2.9430 no . 3_666 O(2) H(100) 2.4897 no . 3_666 O(2) H(103) 2.7157 no . 3_666 O(3) H(8) 3.3105 no . 4_465 O(3) H(16) 3.1911 no . 3_566 O(3) H(17) 2.6533 no . 3_566 O(3) H(25) 3.4885 no . . O(3) H(28) 3.2755 no . . O(3) H(44) 3.2880 no . . O(3) H(52) 2.3632 no . 4_455 O(3) H(53) 3.0105 no . 4_455 O(4) H(8) 3.1223 no . 4_465 O(4) H(28) 2.4136 no . . O(4) H(32) 2.5878 no . 3_565 O(4) H(33) 3.3590 no . 3_565 O(5) H(25) 3.2826 no . . O(5) H(36) 3.2198 no . . O(5) H(42) 3.2165 no . . O(5) H(44) 2.6693 no . . O(5) H(45) 3.0144 no . . O(5) H(53) 3.3857 no . 4_455 O(5) H(64) 2.7397 no . . O(5) H(97) 3.3555 no . 3_656 O(5) H(98) 2.6130 no . 3_656 O(6) H(8) 3.5411 no . 4_465 O(6) H(16) 2.6911 no . 3_566 O(6) H(17) 3.5798 no . 3_566 O(6) H(64) 3.3619 no . . O(6) H(89) 3.3299 no . 3_666 O(6) H(90) 2.9244 no . 3_666 O(6) H(101) 2.9943 no . 3_666 O(7) H(33) 2.8167 no . 2_555 O(7) H(43) 2.7021 no . 4_555 O(7) H(54) 2.7767 no . . O(7) H(55) 3.1556 no . . O(8) H(2) 3.5400 no . 4_565 O(8) H(16) 3.5375 no . 2_556 O(8) H(17) 3.4456 no . 2_556 O(8) H(18) 3.1049 no . 2_556 O(8) H(33) 3.5885 no . 2_555 O(8) H(55) 3.1580 no . . O(8) H(58) 2.4616 no . . O(9) H(1) 3.3425 no . 4_555 O(9) H(34) 3.1365 no . . O(9) H(35) 2.6161 no . . O(9) H(38) 2.7206 no . . O(9) H(46) 2.6531 no . . O(9) H(52) 3.3629 no . . O(9) H(54) 3.1198 no . . O(9) H(55) 3.2553 no . . O(10) H(2) 3.1361 no . 3_565 O(10) H(30) 3.5679 no . 2_555 O(10) H(33) 3.3112 no . 2_555 O(10) H(34) 3.2894 no . . O(10) H(39) 3.2256 no . 2_555 O(11) H(65) 2.7051 no . 3_666 O(11) H(68) 2.6210 no . 3_666 O(11) H(69) 3.3049 no . 3_666 O(11) H(70) 3.2406 no . 4_465 O(11) H(71) 2.6683 no . 4_465 O(11) H(72) 3.5574 no . 4_465 O(11) H(73) 3.3647 no . 3_666 O(11) H(73) 3.2911 no . 4_465 O(11) H(74) 2.8952 no . 3_666 O(12) H(21) 3.5051 no . 4_465 O(12) H(60) 2.8368 no . 2_556 O(12) H(61) 2.7638 no . 2_556 O(12) H(62) 3.4017 no . 2_556 O(12) H(63) 2.7008 no . 2_556 O(12) H(71) 2.7549 no . 4_465 O(12) H(77) 2.7692 no . 4_465 O(12) H(79) 2.9057 no . 4_465 O(13) H(4) 3.3842 no . 3_566 O(13) H(5) 2.6349 no . 3_566 O(13) H(20) 3.0818 no . 4_465 O(13) H(82) 3.4704 no . 4_455 O(13) H(83) 3.3027 no . 4_455 O(13) H(84) 2.8960 no . 4_455 O(13) H(88) 3.5309 no . 1_455 O(13) H(89) 2.9347 no . 1_455 O(13) H(90) 3.2811 no . 1_455 O(13) H(93) 2.9196 no . 1_455 O(14) H(20) 3.2470 no . 4_465 O(14) H(82) 2.9922 no . 4_455 O(14) H(84) 3.2120 no . 4_455 O(15) H(57) 2.7944 no . 2_546 O(15) H(58) 3.3338 no . 2_546 O(15) H(75) 2.8782 no . 4_455 O(15) H(78) 2.4952 no . 4_455 O(15) H(79) 3.4183 no . 4_455 O(15) H(84) 2.9921 no . 4_455 O(15) H(93) 2.6128 no . 1_455 O(15) H(102) 3.0961 no . 4_455 O(15) H(104) 3.4258 no . 4_455 O(16) H(4) 2.9481 no . 3_566 O(16) H(5) 3.5994 no . 3_566 O(16) H(20) 3.4547 no . 4_465 O(16) H(47) 3.2358 no . 2_556 O(16) H(49) 3.1283 no . 2_556 O(16) H(51) 2.5909 no . 2_556 O(16) H(60) 3.5751 no . 2_556 O(17) H(22) 3.4046 no . 3_666 O(17) H(23) 3.0081 no . 3_666 O(17) H(80) 2.8101 no . . O(17) H(81) 3.1371 no . . O(17) H(83) 2.6434 no . . O(17) H(92) 3.4970 no . 4_455 O(17) H(94) 2.9767 no . 4_455 O(18) H(4) 3.5719 no . 2_556 O(18) H(5) 3.5284 no . 2_556 O(18) H(6) 3.5136 no . 2_556 O(18) H(92) 3.3483 no . 4_455 O(18) H(94) 3.5920 no . 4_455 O(18) H(96) 3.0310 no . 4_455 O(19) H(13) 2.6418 no . 4_555 O(19) H(15) 3.5833 no . 4_555 O(19) H(74) 3.4293 no . 4_455 O(19) H(82) 3.1512 no . . O(19) H(83) 2.8560 no . . O(19) H(85) 2.5150 no . 4_455 O(19) H(88) 2.6807 no . 4_455 O(19) H(94) 3.0017 no . 4_455 O(20) H(22) 3.4506 no . 3_666 O(20) H(69) 2.7569 no . 3_666 O(20) H(70) 2.7614 no . 3_666 O(20) H(81) 2.7456 no . 3_666 C(1) H(8) 2.6628 no . 4_465 C(1) H(9) 3.3972 no . 4_465 C(1) H(25) 2.7296 no . . C(1) H(26) 3.5646 no . . C(1) H(28) 3.0538 no . . C(2) H(8) 3.2009 no . 4_465 C(2) H(25) 2.9195 no . . C(2) H(101) 3.4281 no . 3_666 C(3) H(8) 2.7626 no . 4_465 C(3) H(17) 3.3189 no . 3_566 C(3) H(25) 3.0889 no . . C(3) H(28) 2.6528 no . . C(3) H(52) 3.4768 no . 4_455 C(4) H(11) 3.5753 no . 3_565 C(4) H(12) 3.5583 no . 4_455 C(4) H(28) 3.0002 no . . C(4) H(32) 3.3238 no . 3_565 C(4) H(38) 2.9546 no . 4_455 C(4) H(52) 3.5933 no . 4_455 C(5) H(25) 3.4387 no . . C(5) H(44) 3.3692 no . . C(5) H(45) 3.5328 no . . C(5) H(64) 3.0036 no . . C(5) H(101) 3.5402 no . 3_666 C(6) H(16) 3.0795 no . 3_566 C(6) H(20) 3.5854 no . 2_546 C(6) H(63) 3.5378 no . . C(6) H(64) 3.4912 no . . C(6) H(89) 3.2350 no . 3_666 C(6) H(90) 3.4396 no . 3_666 C(7) H(11) 3.3041 no . 2_555 C(7) H(33) 3.4188 no . 2_555 C(7) H(55) 2.8452 no . . C(7) H(58) 3.5390 no . . C(8) H(11) 3.3917 no . 2_555 C(8) H(35) 3.5482 no . . C(8) H(55) 3.3127 no . . C(9) H(33) 2.9600 no . 2_555 C(9) H(54) 3.1384 no . . C(9) H(55) 2.7632 no . . C(9) H(58) 3.0874 no . . C(10) H(16) 3.3415 no . 2_556 C(10) H(18) 3.4863 no . 2_556 C(10) H(43) 3.4736 no . 4_555 C(10) H(58) 2.9508 no . . C(10) H(91) 2.9502 no . 2_656 C(11) H(34) 3.1833 no . . C(11) H(35) 3.1013 no . . C(11) H(55) 3.5969 no . . C(12) H(1) 3.4003 no . 4_555 C(12) H(2) 3.2896 no . 3_565 C(12) H(29) 3.3432 no . 4_555 C(12) H(34) 3.3935 no . . C(12) H(39) 3.2740 no . 2_555 C(13) H(20) 2.6928 no . 4_465 C(13) H(21) 3.3755 no . 4_465 C(13) H(66) 3.3927 no . 4_455 C(13) H(75) 3.1125 no . 4_455 C(13) H(84) 2.8923 no . 4_455 C(14) H(20) 3.1215 no . 4_465 C(14) H(60) 3.5464 no . 2_556 C(14) H(75) 2.9142 no . 4_455 C(14) H(84) 3.2655 no . 4_455 C(15) H(5) 3.5150 no . 3_566 C(15) H(20) 2.7079 no . 4_465 C(15) H(21) 3.5802 no . 4_465 C(15) H(82) 3.1376 no . 4_455 C(15) H(83) 3.4955 no . 4_455 C(15) H(84) 2.6885 no . 4_455 C(16) H(67) 3.5371 no . 2_556 C(16) H(68) 3.4914 no . 2_556 C(16) H(72) 3.4036 no . 1_455 C(16) H(82) 3.2997 no . 4_455 C(16) H(88) 3.0256 no . 1_455 C(17) H(75) 3.2870 no . 4_455 C(17) H(78) 3.4717 no . 4_455 C(17) H(84) 3.3852 no . 4_455 C(17) H(93) 3.3373 no . 1_455 C(17) H(104) 3.4474 no . 4_455 C(18) H(4) 3.1851 no . 3_566 C(18) H(8) 3.2751 no . 2_546 C(18) H(47) 3.1957 no . 2_556 C(18) H(51) 3.1957 no . 2_556 C(18) H(58) 3.2968 no . 2_546 C(19) H(68) 3.3335 no . 3_666 C(19) H(69) 3.0516 no . 3_666 C(19) H(85) 3.1585 no . 4_455 C(19) H(96) 2.9837 no . 4_455 C(20) H(68) 3.5413 no . 3_666 C(20) H(69) 2.7643 no . 3_666 C(20) H(70) 3.3976 no . 3_666 C(20) H(85) 2.8977 no . 4_455 C(21) H(85) 3.5349 no . 4_455 C(21) H(92) 3.4379 no . 4_455 C(21) H(94) 3.0834 no . 4_455 C(21) H(96) 3.0663 no . 4_455 C(22) H(4) 3.5546 no . 2_556 C(22) H(50) 3.2186 no . 3_666 C(22) H(92) 3.3069 no . 4_455 C(23) H(69) 3.2975 no . 3_666 C(23) H(70) 3.4664 no . 3_666 C(23) H(83) 3.3994 no . . C(23) H(85) 3.0121 no . 4_455 C(23) H(94) 3.5581 no . 4_455 C(24) H(13) 3.6000 no . 4_555 C(24) H(70) 3.5557 no . 3_666 C(24) H(81) 3.1923 no . 3_666 C(24) H(82) 3.2894 no . . C(26) H(1) 3.3572 no . . C(26) H(10) 3.2205 no . 4_455 C(27) H(40) 3.5182 no . 3_555 C(28) H(2) 3.5086 no . 3_565 C(28) H(12) 3.5680 no . . C(29) H(45) 3.5229 no . . C(29) H(46) 3.3391 no . . C(29) H(48) 3.4933 no . . C(30) H(2) 3.4174 no . 4_555 C(30) H(3) 3.4114 no . 4_555 C(30) H(11) 3.5889 no . 2_545 C(30) H(46) 3.3791 no . . C(30) H(47) 3.4707 no . . C(30) H(48) 3.2849 no . . C(32) H(9) 3.4359 no . 4_455 C(32) H(53) 3.5211 no . 4_455 C(32) H(99) 3.4141 no . 3_656 C(33) H(36) 3.1950 no . . C(33) H(38) 3.5106 no . . C(34) H(17) 3.3794 no . 2_546 C(34) H(36) 3.3811 no . . C(34) H(37) 3.2575 no . . C(34) H(38) 3.4424 no . . C(34) H(98) 3.4146 no . 3_656 C(34) H(104) 3.4237 no . 3_656 C(35) H(4) 3.4236 no . 4_555 C(35) H(19) 3.3462 no . 3_666 C(36) H(4) 3.5017 no . 4_555 C(36) H(43) 3.4813 no . 4_555 C(36) H(97) 3.5846 no . 2_656 C(38) H(7) 3.1794 no . . C(38) H(18) 3.1178 no . 2_556 C(38) H(78) 3.4701 no . 3_666 C(38) H(92) 3.4336 no . 2_656 C(38) H(102) 3.3396 no . 3_666 C(40) H(6) 3.2634 no . . C(40) H(77) 3.4298 no . 3_666 C(40) H(87) 3.2920 no . 3_666 C(41) H(73) 3.3746 no . 2_646 C(42) H(14) 3.0250 no . 2_546 C(42) H(22) 3.5118 no . . C(42) H(73) 3.4538 no . 2_646 C(44) H(68) 3.4755 no . 2_656 C(44) H(88) 3.5502 no . . C(45) H(86) 3.3138 no . . C(45) H(87) 3.5482 no . . C(46) H(57) 3.3020 no . 3_666 C(46) H(61) 3.3084 no . 3_666 C(46) H(62) 3.3230 no . 3_666 C(46) H(86) 3.3230 no . . C(46) H(87) 2.8664 no . . C(46) H(88) 3.5780 no . . C(46) H(102) 3.4292 no . . C(47) H(22) 3.4294 no . . C(47) H(23) 3.3525 no . 3_666 C(48) H(13) 3.3640 no . 4_555 C(48) H(22) 3.2804 no . . C(48) H(93) 3.2663 no . 4_455 C(48) H(94) 3.3767 no . 4_455 C(49) H(76) 3.3276 no . . C(50) H(5) 3.2609 no . 3_666 C(50) H(15) 2.9956 no . 1_655 C(50) H(62) 3.4101 no . 3_666 C(50) H(72) 3.5019 no . . C(50) H(76) 3.2931 no . . C(50) H(77) 2.9068 no . . C(50) H(78) 3.5329 no . . C(51) H(7) 3.1647 no . 2_646 C(51) H(8) 3.5975 no . 2_646 C(51) H(16) 3.3650 no . 1_655 C(52) H(19) 3.3909 no . 4_555 C(52) H(59) 3.3057 no . 2_646 C(52) H(83) 2.9175 no . 4_555 C(54) H(6) 3.3502 no . 3_656 C(54) H(42) 3.1477 no . 3_656 C(54) H(48) 3.3622 no . 3_656 C(54) H(53) 3.5250 no . 2_646 C(56) H(57) 3.3441 no . 3_666 C(56) H(78) 3.4652 no . . H(1) O(9) 3.3425 no . 4_455 H(1) C(12) 3.4003 no . 4_455 H(1) C(26) 3.3572 no . . H(1) H(10) 3.3098 no . 4_455 H(1) H(12) 2.6544 no . 4_455 H(1) H(28) 2.5970 no . . H(1) H(29) 3.3389 no . . H(1) H(32) 3.5974 no . 3_565 H(1) H(38) 2.8615 no . 4_455 H(1) H(52) 3.5713 no . 4_455 H(2) S(3) 3.3159 no . 4_465 H(2) O(8) 3.5400 no . 4_465 H(2) O(10) 3.1361 no . 3_565 H(2) C(12) 3.2896 no . 3_565 H(2) C(28) 3.5086 no . 3_565 H(2) C(30) 3.4174 no . 4_455 H(2) H(11) 2.6461 no . 3_565 H(2) H(32) 3.1274 no . 3_565 H(2) H(33) 3.3057 no . 3_565 H(2) H(34) 3.5318 no . 3_565 H(2) H(37) 3.5855 no . 4_455 H(2) H(38) 2.8759 no . 4_455 H(2) H(39) 3.2810 no . 4_455 H(3) C(30) 3.4114 no . 4_455 H(3) H(17) 2.9146 no . 3_566 H(3) H(37) 3.5066 no . 4_455 H(3) H(38) 2.6273 no . 4_455 H(3) H(47) 3.1133 no . 4_455 H(3) H(52) 2.8949 no . 4_455 H(4) O(13) 3.3842 no . 3_566 H(4) O(16) 2.9481 no . 3_566 H(4) O(18) 3.5719 no . 2_546 H(4) C(18) 3.1851 no . 3_566 H(4) C(22) 3.5546 no . 2_546 H(4) C(35) 3.4236 no . 4_455 H(4) C(36) 3.5017 no . 4_455 H(4) H(16) 2.8090 no . 3_566 H(4) H(17) 3.2821 no . 3_566 H(4) H(19) 3.5748 no . 2_546 H(4) H(20) 3.0472 no . 2_546 H(4) H(50) 3.2551 no . 4_455 H(4) H(51) 3.0196 no . 4_455 H(4) H(52) 3.5944 no . 4_455 H(4) H(53) 3.0013 no . 4_455 H(4) H(97) 3.5754 no . 3_656 H(5) O(13) 2.6349 no . 3_566 H(5) O(16) 3.5994 no . 3_566 H(5) O(18) 3.5284 no . 2_546 H(5) C(15) 3.5150 no . 3_566 H(5) C(50) 3.2609 no . 3_666 H(5) H(15) 3.1385 no . 3_566 H(5) H(16) 3.1846 no . 3_566 H(5) H(20) 3.3762 no . 2_546 H(5) H(63) 3.5009 no . . H(5) H(87) 3.3398 no . 3_666 H(5) H(88) 3.5995 no . 3_666 H(5) H(89) 2.4685 no . 3_666 H(5) H(90) 2.9993 no . 3_666 H(6) O(18) 3.5136 no . 2_546 H(6) C(40) 3.2634 no . . H(6) C(54) 3.3502 no . 3_656 H(6) H(62) 3.5358 no . . H(6) H(63) 2.8869 no . . H(6) H(64) 2.8916 no . . H(6) H(97) 3.1212 no . 3_656 H(6) H(98) 2.7956 no . 3_656 H(7) C(38) 3.1794 no . . H(7) C(51) 3.1647 no . 2_656 H(7) H(16) 3.3480 no . 2_556 H(7) H(18) 3.4402 no . 2_556 H(7) H(43) 3.3905 no . 4_555 H(7) H(53) 3.5674 no . . H(7) H(54) 3.2528 no . . H(7) H(55) 3.5819 no . . H(7) H(58) 2.5304 no . . H(7) H(59) 3.0181 no . . H(7) H(90) 3.4533 no . 2_656 H(7) H(91) 2.2465 no . 2_656 H(7) H(97) 3.2356 no . 2_656 H(7) H(99) 3.1587 no . 2_656 H(7) H(100) 3.5053 no . 2_656 H(8) S(1) 3.2508 no . 4_565 H(8) O(3) 3.3105 no . 4_565 H(8) O(4) 3.1223 no . 4_565 H(8) O(6) 3.5411 no . 4_565 H(8) C(1) 2.6628 no . 4_565 H(8) C(2) 3.2009 no . 4_565 H(8) C(3) 2.7626 no . 4_565 H(8) C(18) 3.2751 no . 2_556 H(8) C(51) 3.5975 no . 2_656 H(8) H(16) 2.7588 no . 2_556 H(8) H(17) 3.2800 no . 2_556 H(8) H(18) 3.2710 no . 2_556 H(8) H(58) 3.4113 no . . H(8) H(90) 3.4950 no . 2_656 H(8) H(91) 2.8521 no . 2_656 H(8) H(100) 3.5018 no . 2_656 H(9) S(1) 3.1312 no . 4_565 H(9) C(1) 3.3972 no . 4_565 H(9) C(32) 3.4359 no . 4_555 H(9) H(33) 3.4798 no . 2_555 H(9) H(42) 3.3552 no . 4_555 H(9) H(43) 2.7525 no . 4_555 H(9) H(91) 3.4648 no . 2_656 H(10) O(1) 2.7115 no . 2_545 H(10) C(26) 3.2205 no . 4_555 H(10) H(1) 3.3098 no . 4_555 H(10) H(27) 3.3902 no . 4_555 H(10) H(28) 3.3899 no . 4_555 H(10) H(29) 2.4635 no . 4_555 H(10) H(30) 3.1307 no . 2_555 H(10) H(39) 3.2257 no . 2_555 H(10) H(40) 3.1963 no . 4_555 H(11) W(1) 3.5719 no . 2_545 H(11) S(3) 3.2244 no . 2_545 H(11) S(4) 3.3279 no . 2_545 H(11) O(1) 2.8581 no . 2_545 H(11) C(4) 3.5753 no . 3_565 H(11) C(7) 3.3041 no . 2_545 H(11) C(8) 3.3917 no . 2_545 H(11) C(30) 3.5889 no . 2_555 H(11) H(2) 2.6461 no . 3_565 H(11) H(33) 3.5709 no . . H(11) H(34) 3.5033 no . . H(11) H(39) 2.8817 no . 2_555 H(12) S(4) 3.5748 no . 2_545 H(12) C(4) 3.5583 no . 4_555 H(12) C(28) 3.5680 no . . H(12) H(1) 2.6544 no . 4_555 H(12) H(29) 3.5092 no . 4_555 H(12) H(33) 3.3665 no . . H(12) H(34) 2.9045 no . . H(12) H(38) 3.3327 no . . H(13) O(19) 2.6418 no . 4_455 H(13) C(24) 3.6000 no . 4_455 H(13) C(48) 3.3640 no . 4_455 H(13) H(24) 2.8052 no . 4_455 H(13) H(72) 3.2385 no . 1_455 H(13) H(82) 2.7109 no . 4_455 H(13) H(83) 3.3272 no . 4_455 H(13) H(84) 3.5845 no . 4_455 H(13) H(88) 2.8350 no . 1_455 H(14) C(42) 3.0250 no . 2_556 H(14) H(67) 2.6198 no . 2_556 H(14) H(68) 2.5730 no . 2_556 H(14) H(72) 3.1517 no . 1_455 H(14) H(73) 3.4534 no . 1_455 H(14) H(88) 3.5196 no . 1_455 H(15) O(19) 3.5833 no . 4_455 H(15) C(50) 2.9956 no . 1_455 H(15) H(5) 3.1385 no . 3_566 H(15) H(72) 3.2540 no . 1_455 H(15) H(87) 3.4231 no . 1_455 H(15) H(88) 2.3974 no . 1_455 H(15) H(89) 2.8014 no . 1_455 H(16) O(3) 3.1911 no . 3_566 H(16) O(6) 2.6911 no . 3_566 H(16) O(8) 3.5375 no . 2_546 H(16) C(6) 3.0795 no . 3_566 H(16) C(10) 3.3415 no . 2_546 H(16) C(51) 3.3650 no . 1_455 H(16) H(4) 2.8090 no . 3_566 H(16) H(5) 3.1846 no . 3_566 H(16) H(7) 3.3480 no . 2_546 H(16) H(8) 2.7588 no . 2_546 H(16) H(58) 3.4353 no . 2_546 H(16) H(90) 2.7665 no . 1_455 H(16) H(91) 3.2305 no . 1_455 H(16) H(93) 3.3068 no . 1_455 H(17) O(3) 2.6533 no . 3_566 H(17) O(6) 3.5798 no . 3_566 H(17) O(8) 3.4456 no . 2_546 H(17) C(3) 3.3189 no . 3_566 H(17) C(34) 3.3794 no . 2_556 H(17) H(3) 2.9146 no . 3_566 H(17) H(4) 3.2821 no . 3_566 H(17) H(8) 3.2800 no . 2_546 H(17) H(47) 2.5583 no . 2_556 H(17) H(49) 3.4114 no . 2_556 H(17) H(51) 2.8032 no . 2_556 H(17) H(52) 3.0854 no . 2_556 H(18) O(8) 3.1049 no . 2_546 H(18) C(10) 3.4863 no . 2_546 H(18) C(38) 3.1178 no . 2_546 H(18) H(7) 3.4402 no . 2_546 H(18) H(8) 3.2710 no . 2_546 H(18) H(47) 3.4157 no . 2_556 H(18) H(57) 3.0025 no . 2_546 H(18) H(58) 2.4291 no . 2_546 H(18) H(59) 3.5815 no . 2_546 H(18) H(93) 3.5308 no . 1_455 H(18) H(102) 3.4891 no . 4_455 H(18) H(103) 3.3287 no . 4_455 H(18) H(104) 3.5920 no . 4_455 H(19) C(35) 3.3462 no . 3_666 H(19) C(52) 3.3909 no . 4_455 H(19) H(4) 3.5748 no . 2_556 H(19) H(50) 2.4775 no . 3_666 H(19) H(51) 3.4804 no . 3_666 H(19) H(59) 3.2169 no . 3_666 H(19) H(61) 3.0221 no . 3_666 H(19) H(79) 3.5887 no . . H(19) H(92) 2.5749 no . 4_455 H(19) H(94) 3.4827 no . 4_455 H(20) S(5) 3.4370 no . 4_565 H(20) O(13) 3.0818 no . 4_565 H(20) O(14) 3.2470 no . 4_565 H(20) O(16) 3.4547 no . 4_565 H(20) C(6) 3.5854 no . 2_556 H(20) C(13) 2.6928 no . 4_565 H(20) C(14) 3.1215 no . 4_565 H(20) C(15) 2.7079 no . 4_565 H(20) H(4) 3.0472 no . 2_556 H(20) H(5) 3.3762 no . 2_556 H(20) H(50) 3.1418 no . 3_666 H(20) H(51) 3.4769 no . 3_666 H(21) S(5) 3.2938 no . 4_565 H(21) O(12) 3.5051 no . 4_565 H(21) C(13) 3.3755 no . 4_565 H(21) C(15) 3.5802 no . 4_565 H(21) H(23) 3.0220 no . 3_666 H(21) H(79) 3.5558 no . . H(21) H(80) 2.9618 no . . H(22) O(17) 3.4046 no . 3_666 H(22) O(20) 3.4506 no . 3_666 H(22) C(42) 3.5118 no . . H(22) C(47) 3.4294 no . . H(22) C(48) 3.2804 no . . H(22) H(22) 3.5396 no . 3_666 H(22) H(67) 2.8144 no . . H(22) H(69) 3.3532 no . . H(22) H(81) 2.7252 no . . H(22) H(81) 3.5093 no . 3_666 H(22) H(82) 2.6596 no . . H(22) H(83) 3.4155 no . . H(23) S(5) 3.3063 no . 2_546 H(23) O(17) 3.0081 no . 3_666 H(23) C(47) 3.3525 no . 3_666 H(23) H(21) 3.0220 no . 3_666 H(23) H(70) 3.2897 no . 3_666 H(23) H(71) 3.4454 no . 3_666 H(23) H(80) 3.0419 no . 3_666 H(23) H(81) 2.7927 no . 3_666 H(24) S(5) 3.4626 no . 2_546 H(24) H(13) 2.8052 no . 4_555 H(24) H(74) 3.4356 no . 4_455 H(24) H(82) 3.1603 no . . H(25) S(1) 3.3757 no . . H(25) O(3) 3.4885 no . . H(25) O(5) 3.2826 no . . H(25) C(1) 2.7296 no . . H(25) C(2) 2.9195 no . . H(25) C(3) 3.0889 no . . H(25) C(5) 3.4387 no . . H(26) S(1) 3.4217 no . . H(26) S(4) 2.9421 no . . H(26) C(1) 3.5646 no . . H(26) H(27) 3.2391 no . 3_565 H(27) S(1) 2.9064 no . 3_565 H(27) S(4) 3.0472 no . 3_565 H(27) O(1) 2.8540 no . 3_565 H(27) H(10) 3.3902 no . 4_455 H(27) H(26) 3.2391 no . 3_565 H(28) S(1) 3.3284 no . . H(28) O(3) 3.2755 no . . H(28) O(4) 2.4136 no . . H(28) C(1) 3.0538 no . . H(28) C(3) 2.6528 no . . H(28) C(4) 3.0002 no . . H(28) H(1) 2.5970 no . . H(28) H(10) 3.3899 no . 4_455 H(28) H(32) 3.3551 no . 3_565 H(29) O(1) 2.9805 no . 3_565 H(29) C(12) 3.3432 no . 4_455 H(29) H(1) 3.3389 no . . H(29) H(10) 2.4635 no . 4_455 H(29) H(12) 3.5092 no . 4_455 H(30) O(1) 3.0989 no . 1_545 H(30) O(10) 3.5679 no . 2_545 H(30) H(10) 3.1307 no . 2_545 H(30) H(40) 2.9621 no . 3_555 H(31) S(1) 3.0197 no . 3_565 H(31) O(1) 2.8804 no . 3_565 H(31) H(40) 3.1835 no . 3_555 H(31) H(41) 3.1741 no . 3_555 H(32) S(1) 2.8103 no . 3_565 H(32) O(4) 2.5878 no . 3_565 H(32) C(4) 3.3238 no . 3_565 H(32) H(1) 3.5974 no . 3_565 H(32) H(2) 3.1274 no . 3_565 H(32) H(28) 3.3551 no . 3_565 H(33) O(4) 3.3590 no . 3_565 H(33) O(7) 2.8167 no . 2_545 H(33) O(8) 3.5885 no . 2_545 H(33) O(10) 3.3112 no . 2_545 H(33) C(7) 3.4188 no . 2_545 H(33) C(9) 2.9600 no . 2_545 H(33) H(2) 3.3057 no . 3_565 H(33) H(9) 3.4798 no . 2_545 H(33) H(11) 3.5709 no . . H(33) H(12) 3.3665 no . . H(34) S(4) 3.4847 no . . H(34) O(9) 3.1365 no . . H(34) O(10) 3.2894 no . . H(34) C(11) 3.1833 no . . H(34) C(12) 3.3935 no . . H(34) H(2) 3.5318 no . 3_565 H(34) H(11) 3.5033 no . . H(34) H(12) 2.9045 no . . H(35) S(4) 3.2505 no . . H(35) O(9) 2.6161 no . . H(35) C(8) 3.5482 no . . H(35) C(11) 3.1013 no . . H(35) H(45) 3.5244 no . . H(35) H(46) 3.1518 no . . H(36) O(5) 3.2198 no . . H(36) C(33) 3.1950 no . . H(36) C(34) 3.3811 no . . H(36) H(45) 2.8041 no . . H(36) H(46) 2.9859 no . . H(36) H(48) 2.8310 no . . H(37) W(1) 3.3721 no . 1_545 H(37) S(3) 3.3633 no . 1_545 H(37) O(1) 3.0932 no . 1_545 H(37) O(2) 2.6363 no . 1_545 H(37) C(34) 3.2575 no . . H(37) H(2) 3.5855 no . 4_555 H(37) H(3) 3.5066 no . 4_555 H(37) H(46) 3.5018 no . . H(37) H(47) 3.0625 no . . H(37) H(48) 2.7207 no . . H(38) O(9) 2.7206 no . . H(38) C(4) 2.9546 no . 4_555 H(38) C(33) 3.5106 no . . H(38) C(34) 3.4424 no . . H(38) H(1) 2.8615 no . 4_555 H(38) H(2) 2.8759 no . 4_555 H(38) H(3) 2.6273 no . 4_555 H(38) H(12) 3.3327 no . . H(38) H(46) 2.8535 no . . H(38) H(47) 3.0772 no . . H(38) H(48) 3.2919 no . . H(39) O(1) 2.9162 no . 1_545 H(39) O(10) 3.2256 no . 2_545 H(39) C(12) 3.2740 no . 2_545 H(39) H(2) 3.2810 no . 4_555 H(39) H(10) 3.2257 no . 2_545 H(39) H(11) 2.8817 no . 2_545 H(40) O(1) 3.5141 no . 3_565 H(40) C(27) 3.5182 no . 3_555 H(40) H(10) 3.1963 no . 4_455 H(40) H(30) 2.9621 no . 3_555 H(40) H(31) 3.1835 no . 3_555 H(41) W(1) 3.3933 no . 1_545 H(41) O(1) 2.3740 no . 1_545 H(41) O(2) 3.0028 no . 1_545 H(41) H(31) 3.1741 no . 3_555 H(42) O(2) 2.7665 no . 1_545 H(42) O(5) 3.2165 no . . H(42) C(54) 3.1477 no . 3_656 H(42) H(9) 3.3552 no . 4_455 H(42) H(48) 3.3576 no . . H(42) H(97) 3.3421 no . 3_656 H(42) H(98) 3.0158 no . 3_656 H(42) H(99) 2.6105 no . 3_656 H(43) O(7) 2.7021 no . 4_455 H(43) C(10) 3.4736 no . 4_455 H(43) C(36) 3.4813 no . 4_455 H(43) H(7) 3.3905 no . 4_455 H(43) H(9) 2.7525 no . 4_455 H(43) H(53) 3.0662 no . 4_455 H(43) H(54) 3.2134 no . 4_455 H(43) H(99) 3.4923 no . 3_656 H(44) O(3) 3.2880 no . . H(44) O(5) 2.6693 no . . H(44) C(5) 3.3692 no . . H(44) H(53) 3.2827 no . 4_455 H(45) S(2) 3.2306 no . . H(45) O(5) 3.0144 no . . H(45) C(5) 3.5328 no . . H(45) C(29) 3.5229 no . . H(45) H(35) 3.5244 no . . H(45) H(36) 2.8041 no . . H(46) O(9) 2.6531 no . . H(46) C(29) 3.3391 no . . H(46) C(30) 3.3791 no . . H(46) H(35) 3.1518 no . . H(46) H(36) 2.9859 no . . H(46) H(37) 3.5018 no . . H(46) H(38) 2.8535 no . . H(47) O(16) 3.2358 no . 2_546 H(47) C(18) 3.1957 no . 2_546 H(47) C(30) 3.4707 no . . H(47) H(3) 3.1133 no . 4_555 H(47) H(17) 2.5583 no . 2_546 H(47) H(18) 3.4157 no . 2_546 H(47) H(37) 3.0625 no . . H(47) H(38) 3.0772 no . . H(47) H(103) 3.5912 no . 3_656 H(47) H(104) 3.5421 no . 3_656 H(48) O(2) 3.4927 no . 1_545 H(48) C(29) 3.4933 no . . H(48) C(30) 3.2849 no . . H(48) C(54) 3.3622 no . 3_656 H(48) H(36) 2.8310 no . . H(48) H(37) 2.7207 no . . H(48) H(38) 3.2919 no . . H(48) H(42) 3.3576 no . . H(48) H(95) 3.4922 no . 3_656 H(48) H(98) 2.7325 no . 3_656 H(48) H(99) 3.2324 no . 3_656 H(48) H(103) 3.4144 no . 3_656 H(48) H(104) 3.1947 no . 3_656 H(49) S(6) 3.2043 no . 2_546 H(49) O(16) 3.1283 no . 2_546 H(49) H(17) 3.4114 no . 2_546 H(49) H(95) 3.2749 no . 3_656 H(49) H(98) 3.3078 no . 3_656 H(49) H(104) 3.0003 no . 3_656 H(50) C(22) 3.2186 no . 3_666 H(50) H(4) 3.2551 no . 4_555 H(50) H(19) 2.4775 no . 3_666 H(50) H(20) 3.1418 no . 3_666 H(50) H(92) 3.3655 no . 2_656 H(50) H(97) 3.4652 no . 2_656 H(51) O(16) 2.5909 no . 2_546 H(51) C(18) 3.1957 no . 2_546 H(51) H(4) 3.0196 no . 4_555 H(51) H(17) 2.8032 no . 2_546 H(51) H(19) 3.4804 no . 3_666 H(51) H(20) 3.4769 no . 3_666 H(52) O(3) 2.3632 no . 4_555 H(52) O(9) 3.3629 no . . H(52) C(3) 3.4768 no . 4_555 H(52) C(4) 3.5933 no . 4_555 H(52) H(1) 3.5713 no . 4_555 H(52) H(3) 2.8949 no . 4_555 H(52) H(4) 3.5944 no . 4_555 H(52) H(17) 3.0854 no . 2_546 H(53) O(3) 3.0105 no . 4_555 H(53) O(5) 3.3857 no . 4_555 H(53) C(32) 3.5211 no . 4_555 H(53) C(54) 3.5250 no . 2_656 H(53) H(4) 3.0013 no . 4_555 H(53) H(7) 3.5674 no . . H(53) H(43) 3.0662 no . 4_555 H(53) H(44) 3.2827 no . 4_555 H(53) H(97) 2.7317 no . 2_656 H(54) O(7) 2.7767 no . . H(54) O(9) 3.1198 no . . H(54) C(9) 3.1384 no . . H(54) H(7) 3.2528 no . . H(54) H(43) 3.2134 no . 4_555 H(55) S(3) 3.5504 no . . H(55) O(7) 3.1556 no . . H(55) O(8) 3.1580 no . . H(55) O(9) 3.2553 no . . H(55) C(7) 2.8452 no . . H(55) C(8) 3.3127 no . . H(55) C(9) 2.7632 no . . H(55) C(11) 3.5969 no . . H(55) H(7) 3.5819 no . . H(56) S(2) 2.7082 no . . H(56) H(102) 3.1892 no . 3_666 H(56) H(103) 3.3766 no . 3_666 H(57) O(15) 2.7944 no . 2_556 H(57) C(46) 3.3020 no . 3_666 H(57) C(56) 3.3441 no . 3_666 H(57) H(18) 3.0025 no . 2_556 H(57) H(78) 2.5583 no . 3_666 H(57) H(79) 3.3045 no . 3_666 H(57) H(93) 3.5514 no . 2_656 H(57) H(102) 2.5675 no . 3_666 H(57) H(103) 3.3102 no . 3_666 H(58) S(3) 3.5532 no . . H(58) O(8) 2.4616 no . . H(58) O(15) 3.3338 no . 2_556 H(58) C(7) 3.5390 no . . H(58) C(9) 3.0874 no . . H(58) C(10) 2.9508 no . . H(58) C(18) 3.2968 no . 2_556 H(58) H(7) 2.5304 no . . H(58) H(8) 3.4113 no . . H(58) H(16) 3.4353 no . 2_556 H(58) H(18) 2.4291 no . 2_556 H(58) H(102) 3.4891 no . 3_666 H(58) H(103) 3.5899 no . 3_666 H(59) C(52) 3.3057 no . 2_656 H(59) H(7) 3.0181 no . . H(59) H(18) 3.5815 no . 2_556 H(59) H(19) 3.2169 no . 3_666 H(59) H(91) 3.4237 no . 2_656 H(59) H(92) 2.6526 no . 2_656 H(59) H(93) 3.2140 no . 2_656 H(60) S(6) 2.8786 no . 2_546 H(60) O(12) 2.8368 no . 2_546 H(60) O(16) 3.5751 no . 2_546 H(60) C(14) 3.5464 no . 2_546 H(61) O(12) 2.7638 no . 2_546 H(61) C(46) 3.3084 no . 3_666 H(61) H(19) 3.0221 no . 3_666 H(61) H(77) 3.2089 no . 3_666 H(61) H(78) 3.2110 no . 3_666 H(61) H(79) 2.9575 no . 3_666 H(62) O(12) 3.4017 no . 2_546 H(62) C(46) 3.3230 no . 3_666 H(62) C(50) 3.4101 no . 3_666 H(62) H(6) 3.5358 no . . H(62) H(77) 2.8351 no . 3_666 H(62) H(78) 3.0687 no . 3_666 H(62) H(79) 3.5830 no . 3_666 H(62) H(87) 2.5282 no . 3_666 H(62) H(89) 3.5559 no . 3_666 H(62) H(101) 3.0503 no . 3_666 H(62) H(102) 3.0512 no . 3_666 H(63) S(7) 3.0375 no . 2_546 H(63) O(12) 2.7008 no . 2_546 H(63) C(6) 3.5378 no . . H(63) H(5) 3.5009 no . . H(63) H(6) 2.8869 no . . H(63) H(77) 3.3629 no . 3_666 H(63) H(87) 3.2460 no . 3_666 H(64) S(2) 3.3982 no . . H(64) O(5) 2.7397 no . . H(64) O(6) 3.3619 no . . H(64) C(5) 3.0036 no . . H(64) C(6) 3.4912 no . . H(64) H(6) 2.8916 no . . H(64) H(98) 3.3545 no . 3_656 H(65) S(8) 3.0642 no . 4_555 H(65) O(11) 2.7051 no . 3_666 H(65) H(73) 2.9916 no . 2_646 H(66) S(5) 3.0749 no . 4_555 H(66) S(8) 3.2908 no . 4_555 H(66) C(13) 3.3927 no . 4_555 H(66) H(73) 3.1778 no . 2_646 H(67) C(16) 3.5371 no . 2_546 H(67) H(14) 2.6198 no . 2_546 H(67) H(22) 2.8144 no . . H(68) W(2) 3.5409 no . 3_666 H(68) S(7) 3.2871 no . 3_666 H(68) O(11) 2.6210 no . 3_666 H(68) C(16) 3.4914 no . 2_546 H(68) C(19) 3.3335 no . 3_666 H(68) C(20) 3.5413 no . 3_666 H(68) C(44) 3.4755 no . 2_646 H(68) H(14) 2.5730 no . 2_546 H(68) H(72) 3.2921 no . 2_646 H(68) H(73) 2.8358 no . 2_646 H(69) S(8) 3.1761 no . 3_666 H(69) O(11) 3.3049 no . 3_666 H(69) O(20) 2.7569 no . 3_666 H(69) C(19) 3.0516 no . 3_666 H(69) C(20) 2.7643 no . 3_666 H(69) C(23) 3.2975 no . 3_666 H(69) H(22) 3.3532 no . . H(70) S(8) 2.9995 no . 3_666 H(70) O(11) 3.2406 no . 4_565 H(70) O(20) 2.7614 no . 3_666 H(70) C(20) 3.3976 no . 3_666 H(70) C(23) 3.4664 no . 3_666 H(70) C(24) 3.5557 no . 3_666 H(70) H(23) 3.2897 no . 3_666 H(71) W(2) 3.4273 no . 4_565 H(71) O(11) 2.6683 no . 4_565 H(71) O(12) 2.7549 no . 4_565 H(71) H(23) 3.4454 no . 3_666 H(72) O(11) 3.5574 no . 4_565 H(72) C(16) 3.4036 no . 1_655 H(72) C(50) 3.5019 no . . H(72) H(13) 3.2385 no . 1_655 H(72) H(14) 3.1517 no . 1_655 H(72) H(15) 3.2540 no . 1_655 H(72) H(68) 3.2921 no . 2_656 H(72) H(87) 3.4648 no . . H(72) H(88) 2.7233 no . . H(73) S(8) 3.1877 no . 3_666 H(73) O(11) 3.3647 no . 3_666 H(73) O(11) 3.2911 no . 4_565 H(73) C(41) 3.3746 no . 2_656 H(73) C(42) 3.4538 no . 2_656 H(73) H(14) 3.4534 no . 1_655 H(73) H(65) 2.9916 no . 2_656 H(73) H(66) 3.1778 no . 2_656 H(73) H(68) 2.8358 no . 2_656 H(74) O(11) 2.8952 no . 3_666 H(74) O(19) 3.4293 no . 4_555 H(74) H(24) 3.4356 no . 4_555 H(74) H(88) 3.5835 no . . H(75) S(6) 3.4336 no . 4_555 H(75) S(8) 3.5955 no . 4_555 H(75) O(15) 2.8782 no . 4_555 H(75) C(13) 3.1125 no . 4_555 H(75) C(14) 2.9142 no . 4_555 H(75) C(17) 3.2870 no . 4_555 H(75) H(86) 3.3620 no . . H(76) S(8) 3.1562 no . 4_555 H(76) C(49) 3.3276 no . . H(76) C(50) 3.2931 no . . H(76) H(85) 3.4319 no . . H(76) H(86) 2.7865 no . . H(76) H(87) 3.1394 no . . H(76) H(88) 2.9709 no . . H(77) O(12) 2.7692 no . 4_565 H(77) C(40) 3.4298 no . 3_666 H(77) C(50) 2.9068 no . . H(77) H(61) 3.2089 no . 3_666 H(77) H(62) 2.8351 no . 3_666 H(77) H(63) 3.3629 no . 3_666 H(77) H(86) 3.2246 no . . H(77) H(87) 2.1956 no . . H(77) H(88) 2.8835 no . . H(77) H(102) 3.5258 no . . H(78) O(15) 2.4952 no . 4_555 H(78) C(17) 3.4717 no . 4_555 H(78) C(38) 3.4701 no . 3_666 H(78) C(50) 3.5329 no . . H(78) C(56) 3.4652 no . . H(78) H(57) 2.5583 no . 3_666 H(78) H(61) 3.2110 no . 3_666 H(78) H(62) 3.0687 no . 3_666 H(78) H(86) 2.9658 no . . H(78) H(87) 2.8076 no . . H(78) H(102) 2.5818 no . . H(79) O(12) 2.9057 no . 4_565 H(79) O(15) 3.4183 no . 4_555 H(79) H(19) 3.5887 no . . H(79) H(21) 3.5558 no . . H(79) H(57) 3.3045 no . 3_666 H(79) H(61) 2.9575 no . 3_666 H(79) H(62) 3.5830 no . 3_666 H(80) O(17) 2.8101 no . . H(80) H(21) 2.9618 no . . H(80) H(23) 3.0419 no . 3_666 H(81) O(17) 3.1371 no . . H(81) O(20) 2.7456 no . 3_666 H(81) C(24) 3.1923 no . 3_666 H(81) H(22) 2.7252 no . . H(81) H(22) 3.5093 no . 3_666 H(81) H(23) 2.7927 no . 3_666 H(82) O(13) 3.4704 no . 4_555 H(82) O(14) 2.9922 no . 4_555 H(82) O(19) 3.1512 no . . H(82) C(15) 3.1376 no . 4_555 H(82) C(16) 3.2997 no . 4_555 H(82) C(24) 3.2894 no . . H(82) H(13) 2.7109 no . 4_555 H(82) H(22) 2.6596 no . . H(82) H(24) 3.1603 no . . H(83) O(13) 3.3027 no . 4_555 H(83) O(17) 2.6434 no . . H(83) O(19) 2.8560 no . . H(83) C(15) 3.4955 no . 4_555 H(83) C(23) 3.3994 no . . H(83) C(52) 2.9175 no . 4_455 H(83) H(13) 3.3272 no . 4_555 H(83) H(22) 3.4155 no . . H(83) H(92) 3.2957 no . 4_455 H(83) H(93) 2.6024 no . 4_455 H(83) H(94) 2.4623 no . 4_455 H(84) O(13) 2.8960 no . 4_555 H(84) O(14) 3.2120 no . 4_555 H(84) O(15) 2.9921 no . 4_555 H(84) C(13) 2.8923 no . 4_555 H(84) C(14) 3.2655 no . 4_555 H(84) C(15) 2.6885 no . 4_555 H(84) C(17) 3.3852 no . 4_555 H(84) H(13) 3.5845 no . 4_555 H(84) H(93) 3.0799 no . 4_455 H(85) O(19) 2.5150 no . 4_555 H(85) C(19) 3.1585 no . 4_555 H(85) C(20) 2.8977 no . 4_555 H(85) C(21) 3.5349 no . 4_555 H(85) C(23) 3.0121 no . 4_555 H(85) H(76) 3.4319 no . . H(86) S(6) 3.2079 no . 4_555 H(86) C(45) 3.3138 no . . H(86) C(46) 3.3230 no . . H(86) H(75) 3.3620 no . . H(86) H(76) 2.7865 no . . H(86) H(77) 3.2246 no . . H(86) H(78) 2.9658 no . . H(87) C(40) 3.2920 no . 3_666 H(87) C(45) 3.5482 no . . H(87) C(46) 2.8664 no . . H(87) H(5) 3.3398 no . 3_666 H(87) H(15) 3.4231 no . 1_655 H(87) H(62) 2.5282 no . 3_666 H(87) H(63) 3.2460 no . 3_666 H(87) H(72) 3.4648 no . . H(87) H(76) 3.1394 no . . H(87) H(77) 2.1956 no . . H(87) H(78) 2.8076 no . . H(88) O(13) 3.5309 no . 1_655 H(88) O(19) 2.6807 no . 4_555 H(88) C(16) 3.0256 no . 1_655 H(88) C(44) 3.5502 no . . H(88) C(46) 3.5780 no . . H(88) H(5) 3.5995 no . 3_666 H(88) H(13) 2.8350 no . 1_655 H(88) H(14) 3.5196 no . 1_655 H(88) H(15) 2.3974 no . 1_655 H(88) H(72) 2.7233 no . . H(88) H(74) 3.5835 no . . H(88) H(76) 2.9709 no . . H(88) H(77) 2.8835 no . . H(89) O(6) 3.3299 no . 3_666 H(89) O(13) 2.9347 no . 1_655 H(89) C(6) 3.2350 no . 3_666 H(89) H(5) 2.4685 no . 3_666 H(89) H(15) 2.8014 no . 1_655 H(89) H(62) 3.5559 no . 3_666 H(90) O(6) 2.9244 no . 3_666 H(90) O(13) 3.2811 no . 1_655 H(90) C(6) 3.4396 no . 3_666 H(90) H(5) 2.9993 no . 3_666 H(90) H(7) 3.4533 no . 2_646 H(90) H(8) 3.4950 no . 2_646 H(90) H(16) 2.7665 no . 1_655 H(91) C(10) 2.9502 no . 2_646 H(91) H(7) 2.2465 no . 2_646 H(91) H(8) 2.8521 no . 2_646 H(91) H(9) 3.4648 no . 2_646 H(91) H(16) 3.2305 no . 1_655 H(91) H(59) 3.4237 no . 2_646 H(92) O(17) 3.4970 no . 4_555 H(92) O(18) 3.3483 no . 4_555 H(92) C(21) 3.4379 no . 4_555 H(92) C(22) 3.3069 no . 4_555 H(92) C(38) 3.4336 no . 2_646 H(92) H(19) 2.5749 no . 4_555 H(92) H(50) 3.3655 no . 2_646 H(92) H(59) 2.6526 no . 2_646 H(92) H(83) 3.2957 no . 4_555 H(93) O(13) 2.9196 no . 1_655 H(93) O(15) 2.6128 no . 1_655 H(93) C(17) 3.3373 no . 1_655 H(93) C(48) 3.2663 no . 4_555 H(93) H(16) 3.3068 no . 1_655 H(93) H(18) 3.5308 no . 1_655 H(93) H(57) 3.5514 no . 2_646 H(93) H(59) 3.2140 no . 2_646 H(93) H(83) 2.6024 no . 4_555 H(93) H(84) 3.0799 no . 4_555 H(94) O(17) 2.9767 no . 4_555 H(94) O(18) 3.5920 no . 4_555 H(94) O(19) 3.0017 no . 4_555 H(94) C(21) 3.0834 no . 4_555 H(94) C(23) 3.5581 no . 4_555 H(94) C(48) 3.3767 no . 4_555 H(94) H(19) 3.4827 no . 4_555 H(94) H(83) 2.4623 no . 4_555 H(95) S(6) 2.8686 no . 4_555 H(95) S(7) 3.5696 no . 4_555 H(95) H(48) 3.4922 no . 3_656 H(95) H(49) 3.2749 no . 3_656 H(96) S(7) 3.2368 no . 4_555 H(96) O(18) 3.0310 no . 4_555 H(96) C(19) 2.9837 no . 4_555 H(96) C(21) 3.0663 no . 4_555 H(97) O(5) 3.3555 no . 3_656 H(97) C(36) 3.5846 no . 2_646 H(97) H(4) 3.5754 no . 3_656 H(97) H(6) 3.1212 no . 3_656 H(97) H(7) 3.2356 no . 2_646 H(97) H(42) 3.3421 no . 3_656 H(97) H(50) 3.4652 no . 2_646 H(97) H(53) 2.7317 no . 2_646 H(98) O(5) 2.6130 no . 3_656 H(98) C(34) 3.4146 no . 3_656 H(98) H(6) 2.7956 no . 3_656 H(98) H(42) 3.0158 no . 3_656 H(98) H(48) 2.7325 no . 3_656 H(98) H(49) 3.3078 no . 3_656 H(98) H(64) 3.3545 no . 3_656 H(99) O(2) 2.9430 no . 3_666 H(99) C(32) 3.4141 no . 3_656 H(99) H(7) 3.1587 no . 2_646 H(99) H(42) 2.6105 no . 3_656 H(99) H(43) 3.4923 no . 3_656 H(99) H(48) 3.2324 no . 3_656 H(100) S(2) 3.2225 no . 3_666 H(100) O(2) 2.4897 no . 3_666 H(100) H(7) 3.5053 no . 2_646 H(100) H(8) 3.5018 no . 2_646 H(101) S(2) 2.9898 no . 3_666 H(101) O(6) 2.9943 no . 3_666 H(101) C(2) 3.4281 no . 3_666 H(101) C(5) 3.5402 no . 3_666 H(101) H(62) 3.0503 no . 3_666 H(102) O(15) 3.0961 no . 4_555 H(102) C(38) 3.3396 no . 3_666 H(102) C(46) 3.4292 no . . H(102) H(18) 3.4891 no . 4_555 H(102) H(56) 3.1892 no . 3_666 H(102) H(57) 2.5675 no . 3_666 H(102) H(58) 3.4891 no . 3_666 H(102) H(62) 3.0512 no . 3_666 H(102) H(77) 3.5258 no . . H(102) H(78) 2.5818 no . . H(103) S(2) 3.2969 no . 3_666 H(103) S(3) 3.0364 no . 3_666 H(103) O(2) 2.7157 no . 3_666 H(103) H(18) 3.3287 no . 4_555 H(103) H(47) 3.5912 no . 3_656 H(103) H(48) 3.4144 no . 3_656 H(103) H(56) 3.3766 no . 3_666 H(103) H(57) 3.3102 no . 3_666 H(103) H(58) 3.5899 no . 3_666 H(104) S(6) 3.0923 no . 4_555 H(104) O(15) 3.4258 no . 4_555 H(104) C(17) 3.4474 no . 4_555 H(104) C(34) 3.4237 no . 3_656 H(104) H(18) 3.5920 no . 4_555 H(104) H(47) 3.5421 no . 3_656 H(104) H(48) 3.1947 no . 3_656 H(104) H(49) 3.0003 no . 3_656 data__WOSiR3L _database_code_depnum_ccdc_archive 'CCDC 883042' #TrackingRef 'CIF.txt' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H51 N O9 S4 Si W ' _chemical_formula_moiety 'C36 H51 N O9 S4 Si W ' _chemical_formula_weight 981.98 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.45548(19) _cell_length_b 18.3525(3) _cell_length_c 22.3689(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4292.23(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 58205 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 108.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1992.00 _exptl_absorpt_coefficient_mu 2.966 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.350 _exptl_absorpt_correction_T_max 0.569 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 66123 _diffrn_reflns_av_R_equivalents 0.084 _diffrn_reflns_theta_max 27.46 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_ambient_temperature 108.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9762 _reflns_number_gt 9271 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0671 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9762 _refine_ls_number_parameters 479 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 1.27 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.082 0.070 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.849 6.872 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 W(1) W 0.216891(12) 0.025667(7) 0.821982(6) 0.01718(4) Uani 1.00 1 d . . . S(1) S 0.26505(8) -0.08117(5) 0.87303(4) 0.02010(17) Uani 1.00 1 d . . . S(2) S 0.04484(9) 0.02993(6) 0.88899(4) 0.0268(2) Uani 1.00 1 d . . . S(3) S 0.06532(9) 0.07025(5) 0.75471(4) 0.02342(18) Uani 1.00 1 d . . . S(4) S 0.28818(9) -0.03943(4) 0.73901(4) 0.01944(16) Uani 1.00 1 d . . . Si(1) Si 0.45602(9) 0.15529(5) 0.83877(4) 0.0190(2) Uani 1.00 1 d . . . O(1) O 0.3349(2) 0.09617(13) 0.84039(11) 0.0247(5) Uani 1.00 1 d . . . O(2) O 0.0951(2) -0.17159(15) 1.01124(13) 0.0310(6) Uani 1.00 1 d . . . O(3) O 0.2881(3) -0.18425(17) 0.96959(15) 0.0461(8) Uani 1.00 1 d . . . O(4) O -0.1416(3) -0.0624(2) 0.98228(16) 0.0723(12) Uani 1.00 1 d . . . O(5) O 0.0170(3) -0.02002(17) 1.04216(14) 0.0524(9) Uani 1.00 1 d . . . O(6) O -0.0640(5) 0.0225(2) 0.6157(2) 0.0952(17) Uani 1.00 1 d . . . O(7) O 0.0360(4) 0.12929(19) 0.61416(16) 0.0609(11) Uani 1.00 1 d . . . O(8) O 0.2686(3) -0.10906(15) 0.61679(13) 0.0378(7) Uani 1.00 1 d . . . O(9) O 0.1905(3) -0.01082(15) 0.57087(12) 0.0441(8) Uani 1.00 1 d . . . N(1) N 0.0648(3) 0.31393(17) 0.76247(17) 0.0331(8) Uani 1.00 1 d . . . C(1) C 0.1615(3) -0.08798(19) 0.93516(16) 0.0203(7) Uani 1.00 1 d . . . C(2) C 0.0661(3) -0.0408(2) 0.94196(18) 0.0262(8) Uani 1.00 1 d . . . C(3) C 0.1761(3) -0.15122(19) 0.97578(17) 0.0216(7) Uani 1.00 1 d . . . C(4) C 0.3077(5) -0.2473(2) 1.0079(2) 0.0616(16) Uani 1.00 1 d . . . C(5) C -0.0321(4) -0.0434(2) 0.9906(2) 0.0401(11) Uani 1.00 1 d . . . C(6) C -0.0674(6) -0.0202(3) 1.0938(2) 0.074(2) Uani 1.00 1 d . . . C(7) C 0.1077(3) 0.04049(19) 0.68271(17) 0.0248(7) Uani 1.00 1 d . . . C(8) C 0.2019(3) -0.00859(18) 0.67563(16) 0.0237(7) Uani 1.00 1 d . . . C(9) C 0.0193(6) 0.0652(3) 0.6346(2) 0.0592(16) Uani 1.00 1 d . . . C(10) C -0.0656(12) 0.1416(6) 0.5625(5) 0.061(3) Uani 0.50 1 d P . . C(11) C 0.2273(3) -0.04847(19) 0.61897(17) 0.0243(7) Uani 1.00 1 d . . . C(12) C 0.1875(5) -0.0517(2) 0.51522(18) 0.0451(12) Uani 1.00 1 d . . . C(13) C -0.1046(12) 0.0590(10) 0.5546(5) 0.099(6) Uani 0.50 1 d P . . C(14) C 0.6081(3) 0.1019(2) 0.85068(18) 0.0284(8) Uani 1.00 1 d . . . C(15) C 0.7223(4) 0.1548(2) 0.85201(19) 0.0327(8) Uani 1.00 1 d . . . C(16) C 0.6010(4) 0.0601(2) 0.9095(2) 0.0394(10) Uani 1.00 1 d . . . C(17) C 0.6283(4) 0.0486(2) 0.7984(2) 0.0465(12) Uani 1.00 1 d . . . C(18) C 0.4192(3) 0.22235(19) 0.89938(17) 0.0204(7) Uani 1.00 1 d . . . C(19) C 0.4997(3) 0.2822(2) 0.91219(18) 0.0251(8) Uani 1.00 1 d . . . C(20) C 0.4704(4) 0.3322(2) 0.95574(19) 0.0303(9) Uani 1.00 1 d . . . C(21) C 0.3571(4) 0.3246(2) 0.9891(2) 0.0351(9) Uani 1.00 1 d . . . C(22) C 0.2776(4) 0.2658(2) 0.97743(18) 0.0341(9) Uani 1.00 1 d . . . C(23) C 0.3083(3) 0.21584(19) 0.93387(17) 0.0252(8) Uani 1.00 1 d . . . C(24) C 0.4554(3) 0.1995(2) 0.76366(17) 0.0227(7) Uani 1.00 1 d . . . C(25) C 0.5012(4) 0.2708(2) 0.7543(2) 0.0303(8) Uani 1.00 1 d . . . C(26) C 0.5060(4) 0.2998(2) 0.6969(2) 0.0389(11) Uani 1.00 1 d . . . C(27) C 0.4657(4) 0.2609(2) 0.6481(2) 0.0447(12) Uani 1.00 1 d . . . C(28) C 0.4184(4) 0.1907(2) 0.65640(19) 0.0389(10) Uani 1.00 1 d . . . C(29) C 0.4138(4) 0.1608(2) 0.71319(18) 0.0296(8) Uani 1.00 1 d . . . C(30) C 0.0981(5) 0.3894(2) 0.7852(2) 0.0472(12) Uani 1.00 1 d . . . C(31) C 0.2333(5) 0.3976(2) 0.8070(2) 0.0563(14) Uani 1.00 1 d . . . C(32) C 0.0806(4) 0.2574(2) 0.8113(2) 0.0428(11) Uani 1.00 1 d . . . C(33) C 0.0101(5) 0.2730(3) 0.8695(2) 0.0503(12) Uani 1.00 1 d . . . C(34) C -0.0741(4) 0.3170(2) 0.7418(2) 0.0470(12) Uani 1.00 1 d . . . C(35) C -0.1231(4) 0.2495(2) 0.7104(2) 0.0455(11) Uani 1.00 1 d . . . C(36) C 0.1516(4) 0.2922(2) 0.7106(2) 0.0403(10) Uani 1.00 1 d . . . C(37) C 0.1452(5) 0.3428(3) 0.6562(2) 0.0564(14) Uani 1.00 1 d . . . H(1) H 0.3470 -0.2316 1.0455 0.074 Uiso 1.00 1 c R . . H(2) H 0.3642 -0.2821 0.9877 0.074 Uiso 1.00 1 c R . . H(3) H 0.2252 -0.2705 1.0162 0.074 Uiso 1.00 1 c R . . H(4) H -0.1110 0.0270 1.0967 0.089 Uiso 1.00 1 c R . . H(5) H -0.0171 -0.0285 1.1302 0.089 Uiso 1.00 1 c R . . H(6) H -0.1310 -0.0590 1.0894 0.089 Uiso 1.00 1 c R . . H(7) H 0.2711 -0.0484 0.4955 0.054 Uiso 1.00 1 c R . . H(8) H 0.1216 -0.0314 0.4889 0.054 Uiso 1.00 1 c R . . H(9) H 0.1679 -0.1029 0.5237 0.054 Uiso 1.00 1 c R . . H(10) H 0.7566 0.1605 0.8115 0.039 Uiso 1.00 1 c R . . H(11) H 0.7891 0.1353 0.8783 0.039 Uiso 1.00 1 c R . . H(12) H 0.6940 0.2023 0.8671 0.039 Uiso 1.00 1 c R . . H(13) H 0.6347 0.0906 0.9418 0.047 Uiso 1.00 1 c R . . H(14) H 0.6521 0.0155 0.9064 0.047 Uiso 1.00 1 c R . . H(15) H 0.5119 0.0474 0.9180 0.047 Uiso 1.00 1 c R . . H(16) H 0.5870 0.0020 0.8076 0.056 Uiso 1.00 1 c R . . H(17) H 0.7200 0.0409 0.7922 0.056 Uiso 1.00 1 c R . . H(18) H 0.5905 0.0691 0.7620 0.056 Uiso 1.00 1 c R . . H(19) H 0.5764 0.2880 0.8900 0.030 Uiso 1.00 1 c R . . H(20) H 0.5266 0.3718 0.9633 0.036 Uiso 1.00 1 c R . . H(21) H 0.3355 0.3591 1.0191 0.042 Uiso 1.00 1 c R . . H(22) H 0.2010 0.2599 0.9998 0.041 Uiso 1.00 1 c R . . H(23) H 0.2526 0.1758 0.9270 0.030 Uiso 1.00 1 c R . . H(24) H 0.5290 0.2992 0.7873 0.036 Uiso 1.00 1 c R . . H(25) H 0.5379 0.3478 0.6913 0.047 Uiso 1.00 1 c R . . H(26) H 0.4700 0.2816 0.6092 0.054 Uiso 1.00 1 c R . . H(27) H 0.3893 0.1633 0.6230 0.047 Uiso 1.00 1 c R . . H(28) H 0.3817 0.1127 0.7181 0.036 Uiso 1.00 1 c R . . H(29) H 0.0833 0.4249 0.7527 0.057 Uiso 1.00 1 c R . . H(30) H 0.0392 0.4018 0.8184 0.057 Uiso 1.00 1 c R . . H(31) H 0.2374 0.3853 0.8496 0.068 Uiso 1.00 1 c R . . H(32) H 0.2613 0.4481 0.8012 0.068 Uiso 1.00 1 c R . . H(33) H 0.2893 0.3648 0.7844 0.068 Uiso 1.00 1 c R . . H(34) H 0.1730 0.2525 0.8203 0.051 Uiso 1.00 1 c R . . H(35) H 0.0508 0.2099 0.7957 0.051 Uiso 1.00 1 c R . . H(36) H 0.0659 0.3009 0.8963 0.060 Uiso 1.00 1 c R . . H(37) H -0.0135 0.2269 0.8887 0.060 Uiso 1.00 1 c R . . H(38) H -0.0673 0.3013 0.8611 0.060 Uiso 1.00 1 c R . . H(39) H -0.1288 0.3262 0.7771 0.056 Uiso 1.00 1 c R . . H(40) H -0.0839 0.3589 0.7144 0.056 Uiso 1.00 1 c R . . H(41) H -0.1075 0.2538 0.6674 0.055 Uiso 1.00 1 c R . . H(42) H -0.2151 0.2444 0.7177 0.055 Uiso 1.00 1 c R . . H(43) H -0.0783 0.2065 0.7259 0.055 Uiso 1.00 1 c R . . H(44) H 0.1284 0.2423 0.6977 0.048 Uiso 1.00 1 c R . . H(45) H 0.2410 0.2907 0.7251 0.048 Uiso 1.00 1 c R . . H(46) H 0.0782 0.3259 0.6289 0.068 Uiso 1.00 1 c R . . H(47) H 0.2278 0.3425 0.6355 0.068 Uiso 1.00 1 c R . . H(48) H 0.1257 0.3925 0.6694 0.068 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W(1) 0.01927(7) 0.01595(7) 0.01633(7) -0.00142(6) 0.00119(6) -0.00125(6) S(1) 0.0197(4) 0.0218(3) 0.0188(4) 0.0043(3) 0.0030(3) 0.0003(3) S(2) 0.0277(4) 0.0269(4) 0.0258(4) 0.0102(4) 0.0079(3) 0.0058(4) S(3) 0.0282(4) 0.0203(4) 0.0217(4) 0.0056(3) -0.0014(3) -0.0001(3) S(4) 0.0206(3) 0.0192(3) 0.0185(4) -0.0001(3) 0.0008(3) -0.0014(3) Si(1) 0.0203(4) 0.0192(4) 0.0175(5) -0.0019(3) -0.0017(3) -0.0005(3) O(1) 0.0279(12) 0.0237(12) 0.0225(13) -0.0048(11) -0.0014(11) -0.0019(10) O(2) 0.0314(14) 0.0340(14) 0.0276(15) -0.0015(12) 0.0045(12) 0.0089(12) O(3) 0.0373(15) 0.0513(17) 0.0498(19) 0.0194(16) 0.0135(17) 0.0283(15) O(4) 0.0295(17) 0.137(3) 0.051(2) 0.020(2) 0.0173(16) 0.037(2) O(5) 0.085(2) 0.0366(16) 0.0361(18) -0.0023(18) 0.0386(17) -0.0070(15) O(6) 0.134(4) 0.071(2) 0.080(3) 0.014(3) -0.082(3) -0.004(2) O(7) 0.083(2) 0.055(2) 0.045(2) 0.040(2) 0.0137(19) 0.0269(18) O(8) 0.0499(18) 0.0359(14) 0.0277(15) 0.0129(14) 0.0003(14) -0.0057(12) O(9) 0.084(2) 0.0322(14) 0.0156(14) 0.0092(16) -0.0001(15) 0.0004(11) N(1) 0.0387(19) 0.0247(15) 0.036(2) 0.0104(15) -0.0121(16) -0.0055(15) C(1) 0.0193(16) 0.0259(17) 0.0158(17) 0.0027(15) 0.0008(14) 0.0032(14) C(2) 0.0249(18) 0.0283(19) 0.0253(19) 0.0044(16) 0.0063(15) 0.0080(15) C(3) 0.0250(17) 0.0212(16) 0.0187(18) 0.0011(14) -0.0016(14) -0.0013(14) C(4) 0.062(3) 0.062(3) 0.061(3) 0.034(2) 0.014(2) 0.039(2) C(5) 0.039(2) 0.048(2) 0.034(2) 0.022(2) 0.022(2) 0.018(2) C(6) 0.113(5) 0.056(3) 0.053(3) 0.023(3) 0.055(3) 0.015(3) C(7) 0.0320(19) 0.0219(17) 0.0204(18) -0.0010(14) -0.0015(16) 0.0001(15) C(8) 0.0282(17) 0.0228(16) 0.0200(17) -0.0058(14) 0.0003(16) 0.0011(14) C(9) 0.093(4) 0.056(3) 0.028(2) 0.047(3) -0.009(2) -0.007(2) C(10) 0.076(7) 0.059(6) 0.047(6) 0.006(6) -0.028(5) 0.027(5) C(11) 0.0241(17) 0.0265(17) 0.0222(18) -0.0036(16) 0.0009(16) -0.0040(14) C(12) 0.075(3) 0.045(2) 0.016(2) 0.005(2) 0.002(2) -0.0015(17) C(13) 0.058(7) 0.195(18) 0.043(7) 0.029(9) -0.040(6) -0.004(8) C(14) 0.031(2) 0.0289(19) 0.026(2) 0.0042(16) -0.0046(16) -0.0003(16) C(15) 0.0216(17) 0.039(2) 0.038(2) 0.0005(19) -0.0024(19) 0.0023(18) C(16) 0.036(2) 0.037(2) 0.045(2) 0.0038(19) -0.007(2) 0.013(2) C(17) 0.042(2) 0.044(2) 0.053(3) 0.017(2) -0.008(2) -0.017(2) C(18) 0.0225(17) 0.0205(16) 0.0182(17) -0.0012(14) -0.0031(14) 0.0008(14) C(19) 0.0263(18) 0.0230(18) 0.026(2) -0.0031(16) -0.0014(16) -0.0022(15) C(20) 0.037(2) 0.0230(18) 0.031(2) -0.0030(17) -0.0011(18) -0.0050(16) C(21) 0.039(2) 0.034(2) 0.033(2) -0.002(2) 0.0061(19) -0.0118(18) C(22) 0.035(2) 0.039(2) 0.028(2) -0.006(2) 0.013(2) -0.0035(17) C(23) 0.031(2) 0.0225(17) 0.0218(19) -0.0045(16) 0.0007(15) 0.0036(14) C(24) 0.0195(17) 0.0279(18) 0.0206(19) 0.0019(15) 0.0011(14) 0.0033(15) C(25) 0.0242(17) 0.033(2) 0.033(2) -0.0093(16) 0.0030(16) -0.0010(17) C(26) 0.035(2) 0.046(2) 0.035(2) -0.016(2) -0.0024(19) 0.016(2) C(27) 0.039(2) 0.063(3) 0.032(2) 0.001(2) 0.008(2) 0.017(2) C(28) 0.045(2) 0.049(2) 0.023(2) 0.007(2) 0.0038(19) -0.0006(19) C(29) 0.036(2) 0.032(2) 0.021(2) 0.0018(18) -0.0025(17) -0.0016(16) C(30) 0.071(3) 0.025(2) 0.046(3) 0.016(2) -0.013(2) -0.0073(19) C(31) 0.077(3) 0.037(2) 0.055(3) -0.013(2) -0.015(2) -0.006(2) C(32) 0.048(2) 0.032(2) 0.049(3) 0.009(2) -0.017(2) 0.005(2) C(33) 0.041(2) 0.062(3) 0.047(3) -0.004(2) -0.003(2) 0.002(2) C(34) 0.042(2) 0.048(2) 0.051(3) 0.018(2) -0.011(2) -0.009(2) C(35) 0.034(2) 0.051(2) 0.052(3) 0.011(2) -0.010(2) -0.005(2) C(36) 0.039(2) 0.042(2) 0.040(2) 0.014(2) -0.009(2) -0.006(2) C(37) 0.061(3) 0.069(3) 0.040(2) 0.009(3) -0.011(2) -0.006(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR2002 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W(1) S(1) 2.3242(9) yes . . W(1) S(2) 2.3428(9) yes . . W(1) S(3) 2.3335(9) yes . . W(1) S(4) 2.3297(8) yes . . W(1) O(1) 1.835(2) yes . . S(1) C(1) 1.766(3) yes . . S(2) C(2) 1.772(3) yes . . S(3) C(7) 1.757(3) yes . . S(4) C(8) 1.773(3) yes . . Si(1) O(1) 1.668(2) yes . . Si(1) C(14) 1.887(4) yes . . Si(1) C(18) 1.871(3) yes . . Si(1) C(24) 1.866(3) yes . . O(2) C(3) 1.219(4) yes . . O(3) C(3) 1.326(4) yes . . O(3) C(4) 1.454(6) yes . . O(4) C(5) 1.212(5) yes . . O(5) C(5) 1.334(5) yes . . O(5) C(6) 1.454(7) yes . . O(6) C(9) 1.246(8) yes . . O(6) C(13) 1.581(15) yes . . O(7) C(9) 1.273(6) yes . . O(7) C(10) 1.586(12) yes . . O(8) C(11) 1.194(4) yes . . O(9) C(11) 1.335(4) yes . . O(9) C(12) 1.454(4) yes . . N(1) C(30) 1.516(5) yes . . N(1) C(32) 1.515(5) yes . . N(1) C(34) 1.525(6) yes . . N(1) C(36) 1.526(5) yes . . C(1) C(2) 1.329(5) yes . . C(1) C(3) 1.482(5) yes . . C(2) C(5) 1.496(6) yes . . C(7) C(8) 1.344(5) yes . . C(7) C(9) 1.490(7) yes . . C(8) C(11) 1.488(5) yes . . C(10) C(13) 1.58(2) yes . . C(14) C(15) 1.539(5) yes . . C(14) C(16) 1.524(6) yes . . C(14) C(17) 1.539(6) yes . . C(18) C(19) 1.413(5) yes . . C(18) C(23) 1.398(5) yes . . C(19) C(20) 1.372(5) yes . . C(20) C(21) 1.407(6) yes . . C(21) C(22) 1.387(6) yes . . C(22) C(23) 1.376(5) yes . . C(24) C(25) 1.409(5) yes . . C(24) C(29) 1.403(5) yes . . C(25) C(26) 1.391(6) yes . . C(26) C(27) 1.369(6) yes . . C(27) C(28) 1.392(7) yes . . C(28) C(29) 1.385(5) yes . . C(30) C(31) 1.503(8) yes . . C(32) C(33) 1.525(7) yes . . C(34) C(35) 1.512(7) yes . . C(36) C(37) 1.532(7) yes . . C(4) H(1) 0.980 no . . C(4) H(2) 0.980 no . . C(4) H(3) 0.980 no . . C(6) H(4) 0.980 no . . C(6) H(5) 0.980 no . . C(6) H(6) 0.980 no . . C(12) H(7) 0.980 no . . C(12) H(8) 0.980 no . . C(12) H(9) 0.980 no . . C(15) H(10) 0.980 no . . C(15) H(11) 0.980 no . . C(15) H(12) 0.980 no . . C(16) H(13) 0.980 no . . C(16) H(14) 0.980 no . . C(16) H(15) 0.980 no . . C(17) H(16) 0.980 no . . C(17) H(17) 0.980 no . . C(17) H(18) 0.980 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(22) H(22) 0.950 no . . C(23) H(23) 0.950 no . . C(25) H(24) 0.950 no . . C(26) H(25) 0.950 no . . C(27) H(26) 0.950 no . . C(28) H(27) 0.950 no . . C(29) H(28) 0.950 no . . C(30) H(29) 0.990 no . . C(30) H(30) 0.990 no . . C(31) H(31) 0.980 no . . C(31) H(32) 0.980 no . . C(31) H(33) 0.980 no . . C(32) H(34) 0.990 no . . C(32) H(35) 0.990 no . . C(33) H(36) 0.980 no . . C(33) H(37) 0.980 no . . C(33) H(38) 0.980 no . . C(34) H(39) 0.990 no . . C(34) H(40) 0.990 no . . C(35) H(41) 0.980 no . . C(35) H(42) 0.980 no . . C(35) H(43) 0.980 no . . C(36) H(44) 0.990 no . . C(36) H(45) 0.990 no . . C(37) H(46) 0.980 no . . C(37) H(47) 0.980 no . . C(37) H(48) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) W(1) S(2) 83.12(3) yes . . . S(1) W(1) S(3) 139.44(3) yes . . . S(1) W(1) S(4) 83.65(2) yes . . . S(1) W(1) O(1) 109.81(8) yes . . . S(2) W(1) S(3) 83.07(3) yes . . . S(2) W(1) S(4) 140.58(3) yes . . . S(2) W(1) O(1) 110.44(8) yes . . . S(3) W(1) S(4) 83.30(3) yes . . . S(3) W(1) O(1) 110.75(8) yes . . . S(4) W(1) O(1) 108.98(8) yes . . . W(1) S(1) C(1) 108.27(12) yes . . . W(1) S(2) C(2) 107.87(13) yes . . . W(1) S(3) C(7) 108.12(12) yes . . . W(1) S(4) C(8) 108.08(11) yes . . . O(1) Si(1) C(14) 107.40(15) yes . . . O(1) Si(1) C(18) 104.82(14) yes . . . O(1) Si(1) C(24) 107.45(14) yes . . . C(14) Si(1) C(18) 114.38(17) yes . . . C(14) Si(1) C(24) 110.86(17) yes . . . C(18) Si(1) C(24) 111.43(16) yes . . . W(1) O(1) Si(1) 164.68(16) yes . . . C(3) O(3) C(4) 115.3(3) yes . . . C(5) O(5) C(6) 117.0(4) yes . . . C(9) O(6) C(13) 102.3(7) yes . . . C(9) O(7) C(10) 107.5(5) yes . . . C(11) O(9) C(12) 115.4(3) yes . . . C(30) N(1) C(32) 111.0(3) yes . . . C(30) N(1) C(34) 106.7(3) yes . . . C(30) N(1) C(36) 111.0(3) yes . . . C(32) N(1) C(34) 110.3(3) yes . . . C(32) N(1) C(36) 107.7(3) yes . . . C(34) N(1) C(36) 110.2(3) yes . . . S(1) C(1) C(2) 120.3(2) yes . . . S(1) C(1) C(3) 118.4(2) yes . . . C(2) C(1) C(3) 121.1(3) yes . . . S(2) C(2) C(1) 119.7(3) yes . . . S(2) C(2) C(5) 115.0(2) yes . . . C(1) C(2) C(5) 125.3(3) yes . . . O(2) C(3) O(3) 122.8(3) yes . . . O(2) C(3) C(1) 124.6(3) yes . . . O(3) C(3) C(1) 112.6(3) yes . . . O(4) C(5) O(5) 126.0(4) yes . . . O(4) C(5) C(2) 123.1(4) yes . . . O(5) C(5) C(2) 110.8(3) yes . . . S(3) C(7) C(8) 120.1(2) yes . . . S(3) C(7) C(9) 114.3(3) yes . . . C(8) C(7) C(9) 125.0(3) yes . . . S(4) C(8) C(7) 119.5(2) yes . . . S(4) C(8) C(11) 115.7(2) yes . . . C(7) C(8) C(11) 124.1(3) yes . . . O(6) C(9) O(7) 123.8(5) yes . . . O(6) C(9) C(7) 119.1(4) yes . . . O(7) C(9) C(7) 117.1(4) yes . . . O(7) C(10) C(13) 96.7(8) yes . . . O(8) C(11) O(9) 123.6(3) yes . . . O(8) C(11) C(8) 123.9(3) yes . . . O(9) C(11) C(8) 112.4(3) yes . . . O(6) C(13) C(10) 104.0(9) yes . . . Si(1) C(14) C(15) 109.2(2) yes . . . Si(1) C(14) C(16) 110.0(2) yes . . . Si(1) C(14) C(17) 109.7(2) yes . . . C(15) C(14) C(16) 109.8(3) yes . . . C(15) C(14) C(17) 108.0(3) yes . . . C(16) C(14) C(17) 110.1(3) yes . . . Si(1) C(18) C(19) 122.4(2) yes . . . Si(1) C(18) C(23) 121.0(2) yes . . . C(19) C(18) C(23) 116.7(3) yes . . . C(18) C(19) C(20) 122.0(3) yes . . . C(19) C(20) C(21) 119.9(3) yes . . . C(20) C(21) C(22) 118.8(3) yes . . . C(21) C(22) C(23) 120.8(4) yes . . . C(18) C(23) C(22) 121.8(3) yes . . . Si(1) C(24) C(25) 122.5(3) yes . . . Si(1) C(24) C(29) 120.3(2) yes . . . C(25) C(24) C(29) 117.2(3) yes . . . C(24) C(25) C(26) 120.3(4) yes . . . C(25) C(26) C(27) 121.7(4) yes . . . C(26) C(27) C(28) 119.0(4) yes . . . C(27) C(28) C(29) 120.1(4) yes . . . C(24) C(29) C(28) 121.7(3) yes . . . N(1) C(30) C(31) 114.6(3) yes . . . N(1) C(32) C(33) 115.8(3) yes . . . N(1) C(34) C(35) 115.7(3) yes . . . N(1) C(36) C(37) 114.8(3) yes . . . O(3) C(4) H(1) 109.5 no . . . O(3) C(4) H(2) 109.5 no . . . O(3) C(4) H(3) 109.5 no . . . H(1) C(4) H(2) 109.5 no . . . H(1) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . O(5) C(6) H(4) 109.5 no . . . O(5) C(6) H(5) 109.5 no . . . O(5) C(6) H(6) 109.5 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . O(9) C(12) H(7) 109.5 no . . . O(9) C(12) H(8) 109.5 no . . . O(9) C(12) H(9) 109.5 no . . . H(7) C(12) H(8) 109.5 no . . . H(7) C(12) H(9) 109.5 no . . . H(8) C(12) H(9) 109.5 no . . . C(14) C(15) H(10) 109.5 no . . . C(14) C(15) H(11) 109.5 no . . . C(14) C(15) H(12) 109.5 no . . . H(10) C(15) H(11) 109.5 no . . . H(10) C(15) H(12) 109.5 no . . . H(11) C(15) H(12) 109.5 no . . . C(14) C(16) H(13) 109.5 no . . . C(14) C(16) H(14) 109.5 no . . . C(14) C(16) H(15) 109.5 no . . . H(13) C(16) H(14) 109.5 no . . . H(13) C(16) H(15) 109.5 no . . . H(14) C(16) H(15) 109.5 no . . . C(14) C(17) H(16) 109.5 no . . . C(14) C(17) H(17) 109.5 no . . . C(14) C(17) H(18) 109.5 no . . . H(16) C(17) H(17) 109.5 no . . . H(16) C(17) H(18) 109.5 no . . . H(17) C(17) H(18) 109.5 no . . . C(18) C(19) H(19) 119.0 no . . . C(20) C(19) H(19) 119.0 no . . . C(19) C(20) H(20) 120.1 no . . . C(21) C(20) H(20) 120.1 no . . . C(20) C(21) H(21) 120.6 no . . . C(22) C(21) H(21) 120.6 no . . . C(21) C(22) H(22) 119.6 no . . . C(23) C(22) H(22) 119.6 no . . . C(18) C(23) H(23) 119.1 no . . . C(22) C(23) H(23) 119.1 no . . . C(24) C(25) H(24) 119.9 no . . . C(26) C(25) H(24) 119.9 no . . . C(25) C(26) H(25) 119.2 no . . . C(27) C(26) H(25) 119.1 no . . . C(26) C(27) H(26) 120.5 no . . . C(28) C(27) H(26) 120.5 no . . . C(27) C(28) H(27) 119.9 no . . . C(29) C(28) H(27) 119.9 no . . . C(24) C(29) H(28) 119.1 no . . . C(28) C(29) H(28) 119.1 no . . . N(1) C(30) H(29) 108.6 no . . . N(1) C(30) H(30) 108.6 no . . . C(31) C(30) H(29) 108.6 no . . . C(31) C(30) H(30) 108.6 no . . . H(29) C(30) H(30) 107.6 no . . . C(30) C(31) H(31) 109.5 no . . . C(30) C(31) H(32) 109.5 no . . . C(30) C(31) H(33) 109.5 no . . . H(31) C(31) H(32) 109.5 no . . . H(31) C(31) H(33) 109.5 no . . . H(32) C(31) H(33) 109.5 no . . . N(1) C(32) H(34) 108.3 no . . . N(1) C(32) H(35) 108.3 no . . . C(33) C(32) H(34) 108.3 no . . . C(33) C(32) H(35) 108.3 no . . . H(34) C(32) H(35) 107.4 no . . . C(32) C(33) H(36) 109.5 no . . . C(32) C(33) H(37) 109.5 no . . . C(32) C(33) H(38) 109.5 no . . . H(36) C(33) H(37) 109.5 no . . . H(36) C(33) H(38) 109.5 no . . . H(37) C(33) H(38) 109.5 no . . . N(1) C(34) H(39) 108.4 no . . . N(1) C(34) H(40) 108.4 no . . . C(35) C(34) H(39) 108.4 no . . . C(35) C(34) H(40) 108.4 no . . . H(39) C(34) H(40) 107.4 no . . . C(34) C(35) H(41) 109.5 no . . . C(34) C(35) H(42) 109.5 no . . . C(34) C(35) H(43) 109.5 no . . . H(41) C(35) H(42) 109.5 no . . . H(41) C(35) H(43) 109.5 no . . . H(42) C(35) H(43) 109.5 no . . . N(1) C(36) H(44) 108.6 no . . . N(1) C(36) H(45) 108.6 no . . . C(37) C(36) H(44) 108.6 no . . . C(37) C(36) H(45) 108.6 no . . . H(44) C(36) H(45) 107.5 no . . . C(36) C(37) H(46) 109.5 no . . . C(36) C(37) H(47) 109.5 no . . . C(36) C(37) H(48) 109.5 no . . . H(46) C(37) H(47) 109.5 no . . . H(46) C(37) H(48) 109.5 no . . . H(47) C(37) H(48) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) W(1) S(2) C(2) 7.30(13) ? . . . . S(2) W(1) S(1) C(1) -7.72(12) ? . . . . S(1) W(1) S(3) C(7) -80.43(13) ? . . . . S(3) W(1) S(1) C(1) -78.59(13) ? . . . . S(1) W(1) S(4) C(8) 148.62(12) ? . . . . S(4) W(1) S(1) C(1) -150.50(12) ? . . . . S(1) W(1) O(1) Si(1) 105.9(6) ? . . . . O(1) W(1) S(1) C(1) 101.58(15) ? . . . . S(2) W(1) S(3) C(7) -151.31(13) ? . . . . S(3) W(1) S(2) C(2) 149.07(13) ? . . . . S(2) W(1) S(4) C(8) 77.59(13) ? . . . . S(4) W(1) S(2) C(2) 78.51(14) ? . . . . S(2) W(1) O(1) Si(1) -164.2(5) ? . . . . O(1) W(1) S(2) C(2) -101.32(16) ? . . . . S(3) W(1) S(4) C(8) 7.10(12) ? . . . . S(4) W(1) S(3) C(7) -8.39(12) ? . . . . S(3) W(1) O(1) Si(1) -74.0(6) ? . . . . O(1) W(1) S(3) C(7) 99.41(15) ? . . . . S(4) W(1) O(1) Si(1) 15.9(6) ? . . . . O(1) W(1) S(4) C(8) -102.58(14) ? . . . . W(1) S(1) C(1) C(2) 7.3(3) ? . . . . W(1) S(1) C(1) C(3) -178.5(2) ? . . . . W(1) S(2) C(2) C(1) -5.7(3) ? . . . . W(1) S(2) C(2) C(5) 176.7(2) ? . . . . W(1) S(3) C(7) C(8) 9.0(3) ? . . . . W(1) S(3) C(7) C(9) -179.7(3) ? . . . . W(1) S(4) C(8) C(7) -4.3(3) ? . . . . W(1) S(4) C(8) C(11) -175.2(2) ? . . . . O(1) Si(1) C(14) C(15) -177.8(2) ? . . . . O(1) Si(1) C(14) C(16) -57.2(3) ? . . . . O(1) Si(1) C(14) C(17) 64.0(3) ? . . . . C(14) Si(1) O(1) W(1) -77.2(6) ? . . . . O(1) Si(1) C(18) C(19) -179.6(3) ? . . . . O(1) Si(1) C(18) C(23) -0.5(3) ? . . . . C(18) Si(1) O(1) W(1) 160.8(6) ? . . . . O(1) Si(1) C(24) C(25) 151.1(3) ? . . . . O(1) Si(1) C(24) C(29) -32.0(3) ? . . . . C(24) Si(1) O(1) W(1) 42.2(6) ? . . . . C(14) Si(1) C(18) C(19) 63.1(3) ? . . . . C(14) Si(1) C(18) C(23) -117.8(3) ? . . . . C(18) Si(1) C(14) C(15) -61.9(3) ? . . . . C(18) Si(1) C(14) C(16) 58.6(3) ? . . . . C(18) Si(1) C(14) C(17) 179.9(2) ? . . . . C(14) Si(1) C(24) C(25) -91.8(3) ? . . . . C(14) Si(1) C(24) C(29) 85.1(3) ? . . . . C(24) Si(1) C(14) C(15) 65.1(3) ? . . . . C(24) Si(1) C(14) C(16) -174.4(2) ? . . . . C(24) Si(1) C(14) C(17) -53.1(3) ? . . . . C(18) Si(1) C(24) C(25) 36.8(3) ? . . . . C(18) Si(1) C(24) C(29) -146.3(3) ? . . . . C(24) Si(1) C(18) C(19) -63.6(3) ? . . . . C(24) Si(1) C(18) C(23) 115.5(3) ? . . . . C(4) O(3) C(3) O(2) 0.5(5) ? . . . . C(4) O(3) C(3) C(1) -179.4(3) ? . . . . C(6) O(5) C(5) O(4) 2.6(7) ? . . . . C(6) O(5) C(5) C(2) -179.4(3) ? . . . . C(9) O(6) C(13) C(10) -22.9(9) ? . . . . C(13) O(6) C(9) O(7) 15.3(9) ? . . . . C(13) O(6) C(9) C(7) -163.2(7) ? . . . . C(9) O(7) C(10) C(13) -14.5(8) ? . . . . C(10) O(7) C(9) O(6) -0.4(8) ? . . . . C(10) O(7) C(9) C(7) 178.1(5) ? . . . . C(12) O(9) C(11) O(8) 7.9(6) ? . . . . C(12) O(9) C(11) C(8) -167.8(3) ? . . . . C(30) N(1) C(32) C(33) 53.2(5) ? . . . . C(32) N(1) C(30) C(31) 60.6(5) ? . . . . C(30) N(1) C(34) C(35) 173.0(4) ? . . . . C(34) N(1) C(30) C(31) -179.2(4) ? . . . . C(30) N(1) C(36) C(37) -59.7(5) ? . . . . C(36) N(1) C(30) C(31) -59.1(5) ? . . . . C(32) N(1) C(34) C(35) -66.3(5) ? . . . . C(34) N(1) C(32) C(33) -64.9(4) ? . . . . C(32) N(1) C(36) C(37) 178.6(3) ? . . . . C(36) N(1) C(32) C(33) 174.9(3) ? . . . . C(34) N(1) C(36) C(37) 58.2(4) ? . . . . C(36) N(1) C(34) C(35) 52.5(5) ? . . . . S(1) C(1) C(2) S(2) -1.0(4) ? . . . . S(1) C(1) C(2) C(5) 176.4(3) ? . . . . S(1) C(1) C(3) O(2) -162.2(3) ? . . . . S(1) C(1) C(3) O(3) 17.7(4) ? . . . . C(2) C(1) C(3) O(2) 11.9(5) ? . . . . C(2) C(1) C(3) O(3) -168.2(3) ? . . . . C(3) C(1) C(2) S(2) -175.1(2) ? . . . . C(3) C(1) C(2) C(5) 2.3(6) ? . . . . S(2) C(2) C(5) O(4) 71.6(5) ? . . . . S(2) C(2) C(5) O(5) -106.6(3) ? . . . . C(1) C(2) C(5) O(4) -105.9(5) ? . . . . C(1) C(2) C(5) O(5) 75.9(5) ? . . . . S(3) C(7) C(8) S(4) -3.2(4) ? . . . . S(3) C(7) C(8) C(11) 166.9(2) ? . . . . S(3) C(7) C(9) O(6) -99.3(5) ? . . . . S(3) C(7) C(9) O(7) 82.1(5) ? . . . . C(8) C(7) C(9) O(6) 71.4(7) ? . . . . C(8) C(7) C(9) O(7) -107.1(5) ? . . . . C(9) C(7) C(8) S(4) -173.5(3) ? . . . . C(9) C(7) C(8) C(11) -3.4(6) ? . . . . S(4) C(8) C(11) O(8) 22.7(5) ? . . . . S(4) C(8) C(11) O(9) -161.6(2) ? . . . . C(7) C(8) C(11) O(8) -147.8(4) ? . . . . C(7) C(8) C(11) O(9) 27.9(5) ? . . . . O(7) C(10) C(13) O(6) 21.2(9) ? . . . . Si(1) C(18) C(19) C(20) 178.4(3) ? . . . . Si(1) C(18) C(23) C(22) -178.0(3) ? . . . . C(19) C(18) C(23) C(22) 1.1(5) ? . . . . C(23) C(18) C(19) C(20) -0.8(5) ? . . . . C(18) C(19) C(20) C(21) -0.1(4) ? . . . . C(19) C(20) C(21) C(22) 0.6(6) ? . . . . C(20) C(21) C(22) C(23) -0.3(6) ? . . . . C(21) C(22) C(23) C(18) -0.6(6) ? . . . . Si(1) C(24) C(25) C(26) 176.1(3) ? . . . . Si(1) C(24) C(29) C(28) -176.6(3) ? . . . . C(25) C(24) C(29) C(28) 0.6(6) ? . . . . C(29) C(24) C(25) C(26) -1.0(6) ? . . . . C(24) C(25) C(26) C(27) 0.6(6) ? . . . . C(25) C(26) C(27) C(28) 0.2(5) ? . . . . C(26) C(27) C(28) C(29) -0.7(7) ? . . . . C(27) C(28) C(29) C(24) 0.3(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) C(26) 3.599(4) ? . 3_646 S(4) C(34) 3.485(5) ? . 3_546 O(2) C(4) 3.380(6) ? . 2_447 O(2) C(27) 3.531(5) ? . 4_555 O(2) C(28) 3.269(5) ? . 4_555 O(4) C(4) 3.539(7) ? . 2_447 O(4) C(13) 3.109(13) ? . 4_455 O(4) C(37) 3.552(6) ? . 3_546 O(5) O(9) 3.176(5) ? . 4_555 O(5) C(11) 3.418(5) ? . 4_555 O(5) C(12) 3.412(6) ? . 4_555 O(5) C(20) 3.482(4) ? . 2_457 O(6) C(30) 3.316(6) ? . 3_546 O(6) C(31) 3.372(7) ? . 3_546 O(7) C(35) 3.502(6) ? . . O(8) C(19) 3.205(5) ? . 3_646 O(8) C(20) 3.353(5) ? . 3_646 O(9) O(5) 3.176(5) ? . 4_554 C(1) C(12) 3.503(5) ? . 4_555 C(2) C(12) 3.493(6) ? . 4_555 C(4) O(2) 3.380(6) ? . 2_547 C(4) O(4) 3.539(7) ? . 2_547 C(4) C(10) 3.539(13) ? . 4_555 C(7) C(30) 3.582(6) ? . 3_546 C(10) C(4) 3.539(13) ? . 4_554 C(11) O(5) 3.418(5) ? . 4_554 C(12) O(5) 3.412(6) ? . 4_554 C(12) C(1) 3.503(5) ? . 4_554 C(12) C(2) 3.493(6) ? . 4_554 C(12) C(23) 3.520(5) ? . 4_554 C(13) O(4) 3.109(13) ? . 4_454 C(19) O(8) 3.205(5) ? . 3_656 C(20) O(5) 3.482(4) ? . 2_557 C(20) O(8) 3.353(5) ? . 3_656 C(23) C(12) 3.520(5) ? . 4_555 C(23) C(33) 3.590(6) ? . . C(26) S(1) 3.599(4) ? . 3_656 C(27) O(2) 3.531(5) ? . 4_554 C(28) O(2) 3.269(5) ? . 4_554 C(28) C(36) 3.567(6) ? . . C(30) O(6) 3.316(6) ? . 3_556 C(30) C(7) 3.582(6) ? . 3_556 C(31) O(6) 3.372(7) ? . 3_556 C(33) C(23) 3.590(6) ? . . C(34) S(4) 3.485(5) ? . 3_556 C(35) O(7) 3.502(6) ? . . C(36) C(28) 3.567(6) ? . . C(37) O(4) 3.552(6) ? . 3_556 W(1) H(40) 3.458 ? . 3_546 S(1) H(8) 3.520 ? . 4_555 S(1) H(25) 2.831 ? . 3_646 S(1) H(40) 2.936 ? . 3_546 S(1) H(41) 3.564 ? . 3_546 S(2) H(7) 3.082 ? . 4_555 S(2) H(11) 3.309 ? . 1_455 S(2) H(48) 3.354 ? . 3_546 S(3) H(29) 3.091 ? . 3_546 S(3) H(35) 2.726 ? . . S(3) H(43) 2.988 ? . . S(3) H(44) 3.469 ? . . S(4) H(24) 3.574 ? . 3_646 S(4) H(25) 3.165 ? . 3_646 S(4) H(39) 2.997 ? . 3_546 S(4) H(40) 3.021 ? . 3_546 Si(1) H(34) 3.481 ? . . O(1) H(8) 3.557 ? . 4_555 O(1) H(34) 3.362 ? . . O(2) H(1) 3.390 ? . 2_447 O(2) H(2) 2.559 ? . 2_447 O(2) H(26) 3.056 ? . 4_555 O(2) H(27) 2.511 ? . 4_555 O(3) H(26) 3.146 ? . 3_646 O(4) H(2) 2.932 ? . 2_447 O(4) H(3) 3.368 ? . 2_447 O(4) H(14) 3.095 ? . 1_455 O(4) H(46) 3.290 ? . 3_546 O(4) H(47) 3.286 ? . 3_546 O(4) H(48) 3.497 ? . 3_546 O(5) H(7) 2.752 ? . 4_555 O(5) H(20) 2.725 ? . 2_457 O(5) H(27) 3.339 ? . 4_555 O(6) H(4) 3.542 ? . 4_454 O(6) H(6) 3.311 ? . 4_454 O(6) H(29) 3.451 ? . 3_546 O(6) H(30) 2.673 ? . 3_546 O(6) H(31) 3.198 ? . 3_546 O(6) H(32) 3.094 ? . 3_546 O(7) H(1) 2.717 ? . 4_554 O(7) H(41) 2.981 ? . . O(7) H(43) 3.112 ? . . O(7) H(44) 2.954 ? . . O(8) H(12) 3.503 ? . 3_646 O(8) H(19) 2.493 ? . 3_646 O(8) H(20) 2.814 ? . 3_646 O(8) H(24) 3.451 ? . 3_646 O(8) H(30) 3.536 ? . 3_546 O(8) H(38) 2.717 ? . 3_546 O(8) H(39) 3.030 ? . 3_546 C(1) H(7) 2.930 ? . 4_555 C(1) H(8) 3.375 ? . 4_555 C(1) H(40) 3.577 ? . 3_546 C(1) H(46) 3.291 ? . 3_546 C(2) H(7) 2.648 ? . 4_555 C(2) H(46) 3.282 ? . 3_546 C(2) H(48) 3.425 ? . 3_546 C(3) H(2) 3.577 ? . 2_447 C(3) H(27) 3.371 ? . 4_555 C(3) H(46) 3.567 ? . 3_546 C(4) H(26) 3.541 ? . 3_646 C(4) H(46) 3.292 ? . 4_555 C(4) H(47) 3.367 ? . 4_555 C(5) H(2) 3.417 ? . 2_447 C(5) H(7) 3.208 ? . 4_555 C(5) H(20) 3.370 ? . 2_457 C(6) H(20) 3.165 ? . 2_457 C(6) H(27) 3.287 ? . 4_555 C(6) H(31) 3.448 ? . 2_457 C(6) H(32) 3.236 ? . 2_457 C(7) H(29) 3.252 ? . 3_546 C(7) H(30) 2.972 ? . 3_546 C(8) H(5) 3.516 ? . 4_554 C(8) H(29) 3.599 ? . 3_546 C(8) H(30) 3.012 ? . 3_546 C(8) H(39) 3.300 ? . 3_546 C(9) H(30) 3.237 ? . 3_546 C(9) H(43) 3.455 ? . . C(10) H(1) 2.846 ? . 4_554 C(10) H(3) 2.912 ? . 3_556 C(10) H(6) 3.567 ? . 4_454 C(10) H(41) 3.151 ? . . C(11) H(5) 3.352 ? . 4_554 C(11) H(20) 3.486 ? . 3_646 C(11) H(30) 3.250 ? . 3_546 C(11) H(38) 3.256 ? . 3_546 C(11) H(39) 3.429 ? . 3_546 C(12) H(15) 3.014 ? . 4_554 C(12) H(20) 3.337 ? . 3_646 C(12) H(23) 3.078 ? . 4_554 C(13) H(4) 3.496 ? . 4_454 C(13) H(6) 2.873 ? . 4_454 C(15) H(21) 3.127 ? . 2_557 C(15) H(37) 3.171 ? . 1_655 C(15) H(38) 3.479 ? . 1_655 C(15) H(42) 3.488 ? . 1_655 C(16) H(8) 2.975 ? . 4_555 C(16) H(21) 3.280 ? . 2_557 C(17) H(32) 3.114 ? . 3_646 C(18) H(34) 3.173 ? . . C(19) H(22) 2.984 ? . 2_557 C(20) H(4) 2.964 ? . 2_557 C(20) H(22) 3.108 ? . 2_557 C(20) H(31) 3.539 ? . . C(21) H(4) 3.350 ? . 2_557 C(21) H(11) 3.138 ? . 2_457 C(21) H(13) 3.197 ? . 2_457 C(21) H(31) 3.543 ? . . C(21) H(37) 3.193 ? . 2_557 C(22) H(9) 3.215 ? . 4_555 C(22) H(13) 3.527 ? . 2_457 C(22) H(36) 2.934 ? . . C(23) H(7) 3.470 ? . 4_555 C(23) H(9) 2.898 ? . 4_555 C(23) H(34) 2.986 ? . . C(23) H(36) 3.093 ? . . C(23) H(37) 3.518 ? . . C(24) H(33) 3.526 ? . . C(24) H(34) 3.357 ? . . C(24) H(45) 2.927 ? . . C(25) H(33) 2.888 ? . . C(25) H(42) 3.116 ? . 1_655 C(25) H(45) 2.822 ? . . C(26) H(33) 3.223 ? . . C(26) H(42) 3.124 ? . 1_655 C(26) H(45) 2.847 ? . . C(26) H(47) 3.310 ? . . C(27) H(3) 3.568 ? . 4_554 C(27) H(45) 2.964 ? . . C(27) H(47) 2.917 ? . . C(28) H(5) 3.205 ? . 4_554 C(28) H(44) 3.308 ? . . C(28) H(45) 3.029 ? . . C(28) H(47) 3.456 ? . . C(29) H(5) 3.242 ? . 4_554 C(29) H(44) 3.356 ? . . C(29) H(45) 3.004 ? . . C(31) H(4) 3.034 ? . 2_557 C(31) H(17) 3.475 ? . 3_656 C(32) H(23) 3.490 ? . . C(33) H(11) 3.430 ? . 1_455 C(33) H(12) 3.551 ? . 1_455 C(33) H(22) 3.539 ? . . C(33) H(23) 3.356 ? . . C(35) H(10) 3.060 ? . 1_455 C(37) H(1) 3.209 ? . 4_554 H(1) O(2) 3.390 ? . 2_547 H(1) O(7) 2.717 ? . 4_555 H(1) C(10) 2.846 ? . 4_555 H(1) C(37) 3.209 ? . 4_555 H(1) H(27) 3.268 ? . 4_555 H(1) H(44) 3.418 ? . 4_555 H(1) H(46) 2.662 ? . 4_555 H(1) H(47) 2.965 ? . 4_555 H(2) O(2) 2.559 ? . 2_547 H(2) O(4) 2.932 ? . 2_547 H(2) C(3) 3.577 ? . 2_547 H(2) C(5) 3.417 ? . 2_547 H(2) H(6) 3.389 ? . 2_547 H(2) H(26) 3.012 ? . 3_646 H(2) H(46) 3.314 ? . 4_555 H(3) O(4) 3.368 ? . 2_547 H(3) C(10) 2.912 ? . 3_546 H(3) C(27) 3.568 ? . 4_555 H(3) H(26) 2.923 ? . 4_555 H(3) H(27) 3.319 ? . 4_555 H(3) H(46) 3.409 ? . 4_555 H(3) H(47) 3.018 ? . 4_555 H(4) O(6) 3.542 ? . 4_455 H(4) C(13) 3.496 ? . 4_455 H(4) C(20) 2.964 ? . 2_457 H(4) C(21) 3.350 ? . 2_457 H(4) C(31) 3.034 ? . 2_457 H(4) H(20) 2.707 ? . 2_457 H(4) H(21) 3.376 ? . 2_457 H(4) H(31) 2.558 ? . 2_457 H(4) H(32) 2.685 ? . 2_457 H(4) H(33) 3.479 ? . 2_457 H(5) C(8) 3.516 ? . 4_555 H(5) C(11) 3.352 ? . 4_555 H(5) C(28) 3.205 ? . 4_555 H(5) C(29) 3.242 ? . 4_555 H(5) H(18) 3.137 ? . 4_555 H(5) H(20) 3.585 ? . 2_457 H(5) H(27) 2.817 ? . 4_555 H(5) H(28) 2.874 ? . 4_555 H(5) H(32) 3.147 ? . 2_457 H(6) O(6) 3.311 ? . 4_455 H(6) C(10) 3.567 ? . 4_455 H(6) C(13) 2.873 ? . 4_455 H(6) H(2) 3.389 ? . 2_447 H(6) H(27) 3.258 ? . 4_555 H(6) H(32) 3.376 ? . 2_457 H(7) S(2) 3.082 ? . 4_554 H(7) O(5) 2.752 ? . 4_554 H(7) C(1) 2.930 ? . 4_554 H(7) C(2) 2.648 ? . 4_554 H(7) C(5) 3.208 ? . 4_554 H(7) C(23) 3.470 ? . 4_554 H(7) H(15) 3.429 ? . 4_554 H(7) H(20) 2.733 ? . 3_646 H(7) H(23) 2.807 ? . 4_554 H(8) S(1) 3.520 ? . 4_554 H(8) O(1) 3.557 ? . 4_554 H(8) C(1) 3.375 ? . 4_554 H(8) C(16) 2.975 ? . 4_554 H(8) H(13) 3.077 ? . 4_554 H(8) H(14) 3.418 ? . 4_554 H(8) H(15) 2.133 ? . 4_554 H(8) H(23) 3.267 ? . 4_554 H(9) C(22) 3.215 ? . 4_554 H(9) C(23) 2.898 ? . 4_554 H(9) H(15) 3.187 ? . 4_554 H(9) H(20) 3.241 ? . 3_646 H(9) H(22) 3.236 ? . 4_554 H(9) H(23) 2.676 ? . 4_554 H(9) H(36) 3.506 ? . 3_546 H(9) H(38) 3.293 ? . 3_546 H(10) C(35) 3.060 ? . 1_655 H(10) H(35) 3.226 ? . 1_655 H(10) H(37) 3.201 ? . 1_655 H(10) H(38) 3.360 ? . 1_655 H(10) H(39) 3.357 ? . 1_655 H(10) H(42) 2.620 ? . 1_655 H(10) H(43) 2.712 ? . 1_655 H(11) S(2) 3.309 ? . 1_655 H(11) C(21) 3.138 ? . 2_557 H(11) C(33) 3.430 ? . 1_655 H(11) H(21) 2.348 ? . 2_557 H(11) H(22) 3.462 ? . 2_557 H(11) H(35) 3.575 ? . 1_655 H(11) H(37) 2.673 ? . 1_655 H(11) H(38) 3.417 ? . 1_655 H(12) O(8) 3.503 ? . 3_656 H(12) C(33) 3.551 ? . 1_655 H(12) H(21) 3.153 ? . 2_557 H(12) H(22) 3.059 ? . 2_557 H(12) H(37) 3.129 ? . 1_655 H(12) H(38) 3.089 ? . 1_655 H(12) H(39) 3.557 ? . 1_655 H(12) H(42) 3.560 ? . 1_655 H(13) C(21) 3.197 ? . 2_557 H(13) C(22) 3.527 ? . 2_557 H(13) H(8) 3.077 ? . 4_555 H(13) H(21) 2.454 ? . 2_557 H(13) H(22) 3.116 ? . 2_557 H(14) O(4) 3.095 ? . 1_655 H(14) H(8) 3.418 ? . 4_555 H(14) H(21) 3.428 ? . 2_557 H(14) H(47) 3.541 ? . 3_646 H(15) C(12) 3.014 ? . 4_555 H(15) H(7) 3.429 ? . 4_555 H(15) H(8) 2.133 ? . 4_555 H(15) H(9) 3.187 ? . 4_555 H(16) H(25) 3.118 ? . 3_646 H(16) H(32) 3.069 ? . 3_646 H(16) H(33) 3.500 ? . 3_646 H(17) C(31) 3.475 ? . 3_646 H(17) H(29) 3.124 ? . 3_646 H(17) H(32) 2.702 ? . 3_646 H(17) H(48) 3.279 ? . 3_646 H(18) H(5) 3.137 ? . 4_554 H(18) H(32) 3.054 ? . 3_646 H(19) O(8) 2.493 ? . 3_656 H(19) H(22) 2.925 ? . 2_557 H(20) O(5) 2.725 ? . 2_557 H(20) O(8) 2.814 ? . 3_656 H(20) C(5) 3.370 ? . 2_557 H(20) C(6) 3.165 ? . 2_557 H(20) C(11) 3.486 ? . 3_656 H(20) C(12) 3.337 ? . 3_656 H(20) H(4) 2.707 ? . 2_557 H(20) H(5) 3.585 ? . 2_557 H(20) H(7) 2.733 ? . 3_656 H(20) H(9) 3.241 ? . 3_656 H(20) H(22) 3.138 ? . 2_557 H(20) H(23) 3.516 ? . 2_557 H(21) C(15) 3.127 ? . 2_457 H(21) C(16) 3.280 ? . 2_457 H(21) H(4) 3.376 ? . 2_557 H(21) H(11) 2.348 ? . 2_457 H(21) H(12) 3.153 ? . 2_457 H(21) H(13) 2.454 ? . 2_457 H(21) H(14) 3.428 ? . 2_457 H(21) H(37) 3.040 ? . 2_557 H(22) C(19) 2.984 ? . 2_457 H(22) C(20) 3.108 ? . 2_457 H(22) C(33) 3.539 ? . . H(22) H(9) 3.236 ? . 4_555 H(22) H(11) 3.462 ? . 2_457 H(22) H(12) 3.059 ? . 2_457 H(22) H(13) 3.116 ? . 2_457 H(22) H(19) 2.925 ? . 2_457 H(22) H(20) 3.138 ? . 2_457 H(22) H(36) 2.814 ? . . H(22) H(37) 3.401 ? . . H(23) C(12) 3.078 ? . 4_555 H(23) C(32) 3.490 ? . . H(23) C(33) 3.356 ? . . H(23) H(7) 2.807 ? . 4_555 H(23) H(8) 3.267 ? . 4_555 H(23) H(9) 2.676 ? . 4_555 H(23) H(20) 3.516 ? . 2_457 H(23) H(34) 2.895 ? . . H(23) H(36) 3.090 ? . . H(23) H(37) 3.058 ? . . H(24) S(4) 3.574 ? . 3_656 H(24) O(8) 3.451 ? . 3_656 H(24) H(33) 2.781 ? . . H(24) H(42) 3.257 ? . 1_655 H(24) H(45) 3.321 ? . . H(25) S(1) 2.831 ? . 3_656 H(25) S(4) 3.165 ? . 3_656 H(25) H(16) 3.118 ? . 3_656 H(25) H(33) 3.345 ? . . H(25) H(42) 3.258 ? . 1_655 H(25) H(45) 3.363 ? . . H(25) H(47) 3.476 ? . . H(26) O(2) 3.056 ? . 4_554 H(26) O(3) 3.146 ? . 3_656 H(26) C(4) 3.541 ? . 3_656 H(26) H(2) 3.012 ? . 3_656 H(26) H(3) 2.923 ? . 4_554 H(26) H(45) 3.534 ? . . H(26) H(47) 2.830 ? . . H(27) O(2) 2.511 ? . 4_554 H(27) O(5) 3.339 ? . 4_554 H(27) C(3) 3.371 ? . 4_554 H(27) C(6) 3.287 ? . 4_554 H(27) H(1) 3.268 ? . 4_554 H(27) H(3) 3.319 ? . 4_554 H(27) H(5) 2.817 ? . 4_554 H(27) H(6) 3.258 ? . 4_554 H(27) H(44) 3.511 ? . . H(28) H(5) 2.874 ? . 4_554 H(28) H(44) 3.589 ? . . H(28) H(45) 3.586 ? . . H(29) S(3) 3.091 ? . 3_556 H(29) O(6) 3.451 ? . 3_556 H(29) C(7) 3.252 ? . 3_556 H(29) C(8) 3.599 ? . 3_556 H(29) H(17) 3.124 ? . 3_656 H(30) O(6) 2.673 ? . 3_556 H(30) O(8) 3.536 ? . 3_556 H(30) C(7) 2.972 ? . 3_556 H(30) C(8) 3.012 ? . 3_556 H(30) C(9) 3.237 ? . 3_556 H(30) C(11) 3.250 ? . 3_556 H(31) O(6) 3.198 ? . 3_556 H(31) C(6) 3.448 ? . 2_557 H(31) C(20) 3.539 ? . . H(31) C(21) 3.543 ? . . H(31) H(4) 2.558 ? . 2_557 H(32) O(6) 3.094 ? . 3_556 H(32) C(6) 3.236 ? . 2_557 H(32) C(17) 3.114 ? . 3_656 H(32) H(4) 2.685 ? . 2_557 H(32) H(5) 3.147 ? . 2_557 H(32) H(6) 3.376 ? . 2_557 H(32) H(16) 3.069 ? . 3_656 H(32) H(17) 2.702 ? . 3_656 H(32) H(18) 3.054 ? . 3_656 H(33) C(24) 3.526 ? . . H(33) C(25) 2.888 ? . . H(33) C(26) 3.223 ? . . H(33) H(4) 3.479 ? . 2_557 H(33) H(16) 3.500 ? . 3_656 H(33) H(24) 2.781 ? . . H(33) H(25) 3.345 ? . . H(34) Si(1) 3.481 ? . . H(34) O(1) 3.362 ? . . H(34) C(18) 3.173 ? . . H(34) C(23) 2.986 ? . . H(34) C(24) 3.357 ? . . H(34) H(23) 2.895 ? . . H(35) S(3) 2.726 ? . . H(35) H(10) 3.226 ? . 1_455 H(35) H(11) 3.575 ? . 1_455 H(36) C(22) 2.934 ? . . H(36) C(23) 3.093 ? . . H(36) H(9) 3.506 ? . 3_556 H(36) H(22) 2.814 ? . . H(36) H(23) 3.090 ? . . H(37) C(15) 3.171 ? . 1_455 H(37) C(21) 3.193 ? . 2_457 H(37) C(23) 3.518 ? . . H(37) H(10) 3.201 ? . 1_455 H(37) H(11) 2.673 ? . 1_455 H(37) H(12) 3.129 ? . 1_455 H(37) H(21) 3.040 ? . 2_457 H(37) H(22) 3.401 ? . . H(37) H(23) 3.058 ? . . H(38) O(8) 2.717 ? . 3_556 H(38) C(11) 3.256 ? . 3_556 H(38) C(15) 3.479 ? . 1_455 H(38) H(9) 3.293 ? . 3_556 H(38) H(10) 3.360 ? . 1_455 H(38) H(11) 3.417 ? . 1_455 H(38) H(12) 3.089 ? . 1_455 H(39) S(4) 2.997 ? . 3_556 H(39) O(8) 3.030 ? . 3_556 H(39) C(8) 3.300 ? . 3_556 H(39) C(11) 3.429 ? . 3_556 H(39) H(10) 3.357 ? . 1_455 H(39) H(12) 3.557 ? . 1_455 H(40) W(1) 3.458 ? . 3_556 H(40) S(1) 2.936 ? . 3_556 H(40) S(4) 3.021 ? . 3_556 H(40) C(1) 3.577 ? . 3_556 H(41) S(1) 3.564 ? . 3_556 H(41) O(7) 2.981 ? . . H(41) C(10) 3.151 ? . . H(42) C(15) 3.488 ? . 1_455 H(42) C(25) 3.116 ? . 1_455 H(42) C(26) 3.124 ? . 1_455 H(42) H(10) 2.620 ? . 1_455 H(42) H(12) 3.560 ? . 1_455 H(42) H(24) 3.257 ? . 1_455 H(42) H(25) 3.258 ? . 1_455 H(43) S(3) 2.988 ? . . H(43) O(7) 3.112 ? . . H(43) C(9) 3.455 ? . . H(43) H(10) 2.712 ? . 1_455 H(44) S(3) 3.469 ? . . H(44) O(7) 2.954 ? . . H(44) C(28) 3.308 ? . . H(44) C(29) 3.356 ? . . H(44) H(1) 3.418 ? . 4_554 H(44) H(27) 3.511 ? . . H(44) H(28) 3.589 ? . . H(45) C(24) 2.927 ? . . H(45) C(25) 2.822 ? . . H(45) C(26) 2.847 ? . . H(45) C(27) 2.964 ? . . H(45) C(28) 3.029 ? . . H(45) C(29) 3.004 ? . . H(45) H(24) 3.321 ? . . H(45) H(25) 3.363 ? . . H(45) H(26) 3.534 ? . . H(45) H(28) 3.586 ? . . H(46) O(4) 3.290 ? . 3_556 H(46) C(1) 3.291 ? . 3_556 H(46) C(2) 3.282 ? . 3_556 H(46) C(3) 3.567 ? . 3_556 H(46) C(4) 3.292 ? . 4_554 H(46) H(1) 2.662 ? . 4_554 H(46) H(2) 3.314 ? . 4_554 H(46) H(3) 3.409 ? . 4_554 H(47) O(4) 3.286 ? . 3_556 H(47) C(4) 3.367 ? . 4_554 H(47) C(26) 3.310 ? . . H(47) C(27) 2.917 ? . . H(47) C(28) 3.456 ? . . H(47) H(1) 2.965 ? . 4_554 H(47) H(3) 3.018 ? . 4_554 H(47) H(14) 3.541 ? . 3_656 H(47) H(25) 3.476 ? . . H(47) H(26) 2.830 ? . . H(48) S(2) 3.354 ? . 3_556 H(48) O(4) 3.497 ? . 3_556 H(48) C(2) 3.425 ? . 3_556 H(48) H(17) 3.279 ? . 3_656 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================