# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_kato #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H10 O2 S2' _chemical_formula_moiety 'C20 H10 O2 S2' _chemical_formula_weight 346.42 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/4-X,1/4+Y,1/4+Z 3 1/4+X,1/4-Y,1/4+Z 4 1/2-X,-Y,1/2+Z 5 +X,1/2+Y,1/2+Z 6 1/4-X,3/4+Y,3/4+Z 7 1/4+X,3/4-Y,3/4+Z 8 1/2-X,1/2-Y,+Z 9 1/2+X,+Y,1/2+Z 10 3/4-X,1/4+Y,3/4+Z 11 3/4+X,1/4-Y,3/4+Z 12 -X,-Y,+Z 13 1/2+X,1/2+Y,+Z 14 3/4-X,3/4+Y,1/4+Z 15 3/4+X,3/4-Y,1/4+Z 16 -X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 27.546(11) _cell_length_b 33.029(13) _cell_length_c 6.766(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 6156(4) _cell_formula_units_Z 16 _cell_measurement_reflns_used 5511 _cell_measurement_theta_min 1.93 _cell_measurement_theta_max 31.32 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848.00 _exptl_absorpt_coefficient_mu 0.355 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_T_max 0.989 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 24874 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_theta_min 1.925 _diffrn_reflns_theta_max 27.478 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 #============================================================================== # REFINEMENT DATA _refine_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_number_total 3532 _reflns_number_gt 3413 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1028 _refine_ls_wR_factor_gt 0.1015 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_number_restraints 545 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3530 _refine_ls_number_parameters 272 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0472P)^2^+15.6939P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_diff_density_max 0.210 _refine_diff_density_min -0.300 _refine_ls_extinction_method none _refine_ls_abs_structure_details ; Flack x determined using 1451 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.05(3) 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) ; 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) ; #============================================================================== # 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.08888(11) 0.05651(9) 0.3979(4) 0.0208(6) Uani 0.610(4) 1 d D U P A 1 C1 C 0.0514(3) 0.0288(3) 0.2373(11) 0.0272(16) Uani 0.610(4) 1 d D U P A 1 H1 H 0.0388 0.0028 0.2685 0.033 Uiso 0.610(4) 1 calc R U P A 1 C2 C 0.0423(5) 0.0479(4) 0.067(3) 0.035(3) Uani 0.610(4) 1 d D U P A 1 H2 H 0.0226 0.0367 -0.0348 0.042 Uiso 0.610(4) 1 calc R U P A 1 C3 C 0.06495(11) 0.08676(9) 0.0520(5) 0.0216(6) Uani 0.610(4) 1 d D U P A 1 C4 C 0.09175(11) 0.09529(9) 0.2253(5) 0.0211(6) Uani 0.610(4) 1 d D U P A 1 S2 S 0.04730(11) 0.34449(8) 0.1276(4) 0.0341(6) Uani 0.610(4) 1 d D U P A 1 C9 C 0.0122(3) 0.3545(3) -0.0781(15) 0.033(2) Uani 0.610(4) 1 d D U P A 1 H9 H -0.0049 0.3792 -0.0963 0.039 Uiso 0.610(4) 1 calc R U P A 1 C10 C 0.0112(4) 0.3241(4) -0.210(2) 0.026(2) Uani 0.610(4) 1 d D U P A 1 H10 H -0.0062 0.3256 -0.3309 0.031 Uiso 0.610(4) 1 calc R U P A 1 C11 C 0.03942(11) 0.28867(10) -0.1499(5) 0.0255(7) Uani 0.610(4) 1 d D U P A 1 C12 C 0.06179(11) 0.29714(10) 0.0351(5) 0.0246(7) Uani 0.610(4) 1 d D U P A 1 S1A S 0.03427(19) 0.04209(16) 0.0701(11) 0.0321(10) Uani 0.390(4) 1 d D U P A 2 C1A C 0.0562(5) 0.0327(4) 0.3027(17) 0.028(2) Uani 0.390(4) 1 d D U P A 2 H1A H 0.0489 0.0090 0.3762 0.034 Uiso 0.390(4) 1 calc R U P A 2 C2A C 0.0847(7) 0.0625(5) 0.369(3) 0.019(3) Uani 0.390(4) 1 d D U P A 2 H2A H 0.0989 0.0624 0.4972 0.023 Uiso 0.390(4) 1 calc R U P A 2 C3A C 0.09175(11) 0.09529(9) 0.2253(5) 0.0211(6) Uani 0.390(4) 1 d D U P A 2 C4A C 0.06495(11) 0.08676(9) 0.0520(5) 0.0216(6) Uani 0.390(4) 1 d D U P A 2 S2A S 0.00486(19) 0.32787(17) -0.2477(7) 0.0249(10) Uani 0.390(4) 1 d D U P A 2 C9A C 0.0199(5) 0.3570(5) -0.038(2) 0.027(2) Uani 0.390(4) 1 d D U P A 2 H9A H 0.0083 0.3837 -0.0166 0.032 Uiso 0.390(4) 1 calc R U P A 2 C10A C 0.0492(7) 0.3378(5) 0.086(3) 0.035(3) Uani 0.390(4) 1 d D U P A 2 H10A H 0.0611 0.3503 0.2023 0.042 Uiso 0.390(4) 1 calc R U P A 2 C11A C 0.06179(11) 0.29714(10) 0.0351(5) 0.0246(7) Uani 0.390(4) 1 d D U P A 2 C12A C 0.03942(11) 0.28867(10) -0.1499(5) 0.0255(7) Uani 0.390(4) 1 d D U P A 2 C5 C 0.11685(11) 0.13206(9) 0.2466(5) 0.0213(6) Uani 1 1 d . . . . . H5 H 0.1352 0.1377 0.3621 0.026 Uiso 1 1 calc R U . A 1 C6 C 0.11394(11) 0.15980(9) 0.0933(5) 0.0199(6) Uani 1 1 d . . . . . C7 C 0.08875(11) 0.15069(9) -0.0844(5) 0.0207(6) Uani 1 1 d . . . . . C8 C 0.06439(11) 0.11417(9) -0.1062(5) 0.0217(6) Uani 1 1 d . . . . . H8 H 0.0478 0.1079 -0.2253 0.026 Uiso 1 1 calc R U . A 1 C13 C 0.09317(11) 0.26940(9) 0.1245(5) 0.0224(6) Uani 1 1 d . . . . . H13 H 0.1083 0.2753 0.2474 0.027 Uiso 1 1 calc R U . A 1 C14 C 0.10152(11) 0.23311(10) 0.0279(5) 0.0229(6) Uani 1 1 d . . . . . C15 C 0.07806(11) 0.22397(10) -0.1534(5) 0.0224(6) Uani 1 1 d . . . . . C16 C 0.04734(12) 0.25132(10) -0.2432(5) 0.0248(7) Uani 1 1 d . . . . . H16 H 0.0319 0.2450 -0.3650 0.030 Uiso 1 1 calc R U . A 1 O1 O 0.16910(9) 0.18718(7) -0.4291(4) 0.0276(5) Uani 1 1 d . . . . . O2 O 0.21760(9) 0.20252(9) -0.0710(4) 0.0360(6) Uani 1 1 d . . . . . C17 C 0.09306(12) 0.18330(10) -0.2424(5) 0.0224(6) Uani 1 1 d . . . . . H17 H 0.0751 0.1765 -0.3666 0.027 Uiso 1 1 calc R U . . . C18 C 0.14739(12) 0.18874(10) -0.2744(5) 0.0231(7) Uani 1 1 d . . . . . C19 C 0.17403(12) 0.19850(10) -0.0768(5) 0.0243(7) Uani 1 1 d . . . . . C20 C 0.13829(12) 0.20109(9) 0.0943(5) 0.0210(6) Uani 1 1 d . . . . . H20 H 0.1541 0.2077 0.2233 0.025 Uiso 1 1 calc R U . . . 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 S1 0.0202(9) 0.0177(10) 0.0246(11) 0.0008(7) -0.0033(8) 0.0064(8) S2 0.0269(9) 0.0298(10) 0.0455(14) 0.0029(8) -0.0021(10) -0.0018(9) O1 0.0324(13) 0.0286(12) 0.0216(12) -0.0076(10) 0.0028(11) -0.0009(10) O2 0.0244(13) 0.0524(17) 0.0313(14) -0.0114(12) -0.0007(11) -0.0047(13) C1 0.020(3) 0.025(3) 0.036(4) -0.003(3) -0.007(3) 0.006(3) C2 0.033(5) 0.033(5) 0.039(5) 0.002(4) -0.003(4) -0.003(4) C3 0.0181(13) 0.0215(14) 0.0253(16) 0.0011(12) 0.0004(12) 0.0005(13) C4 0.0193(14) 0.0187(14) 0.0253(16) 0.0036(11) 0.0026(12) 0.0004(12) C5 0.0205(14) 0.0226(15) 0.0208(16) 0.0013(12) 0.0004(13) -0.0019(13) C6 0.0178(14) 0.0230(15) 0.0189(15) -0.0023(12) 0.0001(12) -0.0012(13) C7 0.0203(14) 0.0217(14) 0.0202(15) -0.0018(12) -0.0002(13) 0.0022(13) C8 0.0193(14) 0.0216(15) 0.0240(17) -0.0014(12) -0.0015(13) -0.0036(13) C9 0.020(4) 0.033(4) 0.045(5) 0.004(3) -0.002(3) 0.002(4) C10 0.012(4) 0.031(4) 0.034(5) 0.001(3) -0.009(4) 0.007(4) C11 0.0187(14) 0.0273(15) 0.0307(17) -0.0039(12) -0.0019(13) 0.0046(14) C12 0.0193(14) 0.0246(15) 0.0298(17) -0.0042(12) 0.0022(13) 0.0007(14) C13 0.0214(15) 0.0240(15) 0.0219(16) -0.0041(12) -0.0010(13) -0.0023(13) C14 0.0211(14) 0.0229(15) 0.0248(16) -0.0043(12) -0.0020(13) 0.0019(13) C15 0.0225(15) 0.0217(15) 0.0230(16) -0.0058(12) -0.0017(13) 0.0012(13) C16 0.0230(16) 0.0277(17) 0.0237(16) -0.0068(13) -0.0045(13) 0.0030(14) C17 0.0250(15) 0.0236(15) 0.0187(15) -0.0049(13) -0.0053(13) -0.0005(13) C18 0.0279(16) 0.0202(15) 0.0211(16) -0.0053(13) -0.0010(14) 0.0006(12) C19 0.0258(16) 0.0257(16) 0.0213(17) -0.0052(13) -0.0033(13) 0.0003(14) C20 0.0239(15) 0.0202(14) 0.0188(14) -0.0040(12) -0.0045(12) -0.0002(12) S1A 0.0286(17) 0.0251(17) 0.0425(18) -0.0008(13) -0.0013(15) 0.0046(15) C1A 0.026(5) 0.027(4) 0.033(5) 0.005(4) -0.002(5) 0.010(4) C2A 0.017(5) 0.016(5) 0.024(5) 0.009(4) -0.004(4) 0.010(4) C3A 0.0193(14) 0.0187(14) 0.0253(16) 0.0036(11) 0.0026(12) 0.0004(12) C4A 0.0181(13) 0.0215(14) 0.0253(16) 0.0011(12) 0.0004(12) 0.0005(13) S2A 0.0186(16) 0.0258(15) 0.030(2) 0.0048(11) -0.0079(14) 0.0021(13) C9A 0.018(5) 0.026(4) 0.036(5) -0.000(4) -0.001(4) -0.002(4) C10A 0.027(5) 0.037(6) 0.041(6) -0.003(5) 0.004(5) -0.004(5) C11A 0.0193(14) 0.0246(15) 0.0298(17) -0.0042(12) 0.0022(13) 0.0007(14) C12A 0.0187(14) 0.0273(15) 0.0307(17) -0.0039(12) -0.0019(13) 0.0046(14) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _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 ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 C1 1.756(9) yes . . S1 C4 1.735(5) yes . . S2 C9 1.727(11) yes . . S2 C12 1.731(5) yes . . O1 C18 1.207(5) yes . . O2 C19 1.208(5) yes . . C1 C2 1.34(2) yes . . C2 C3 1.431(14) yes . . C3 C4 1.414(5) yes . . C3 C8 1.402(5) yes . . C4 C5 1.405(5) yes . . C5 C6 1.386(5) yes . . C5 C3A 1.405(5) yes . . C6 C7 1.420(5) yes . . C6 C20 1.520(5) yes . . C7 C8 1.388(5) yes . . C7 C17 1.522(5) yes . . C8 C4A 1.402(5) yes . . C9 C10 1.341(18) yes . . C10 C11 1.464(14) yes . . C11 C12 1.423(5) yes . . C11 C16 1.403(5) yes . . C12 C13 1.397(5) yes . . C13 C14 1.384(5) yes . . C13 C11A 1.397(5) yes . . C14 C15 1.419(5) yes . . C14 C20 1.532(5) yes . . C15 C16 1.379(5) yes . . C15 C17 1.529(5) yes . . C16 C12A 1.403(5) yes . . C17 C18 1.523(5) yes . . C18 C19 1.559(5) yes . . C19 C20 1.522(5) yes . . S1A C1A 1.714(14) yes . . S1A C4A 1.705(6) yes . . C1A C2A 1.34(3) yes . . C2A C3A 1.471(19) yes . . C3A C4A 1.414(5) yes . . S2A C9A 1.761(16) yes . . S2A C12A 1.738(7) yes . . C9A C10A 1.32(3) yes . . C10A C11A 1.428(17) yes . . C11A C12A 1.423(5) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C5 H5 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C13 H13 0.950 no . . C16 H16 0.950 no . . C17 H17 1.000 no . . C20 H20 1.000 no . . C1A H1A 0.950 no . . C2A H2A 0.950 no . . C9A H9A 0.950 no . . C10A H10A 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 C1 S1 C4 89.7(3) yes . . . C9 S2 C12 90.6(4) yes . . . S1 C1 C2 113.5(8) yes . . . C1 C2 C3 113.6(12) yes . . . C2 C3 C4 110.4(8) yes . . . C2 C3 C8 128.9(8) yes . . . C4 C3 C8 120.7(3) yes . . . S1 C4 C3 112.8(3) yes . . . S1 C4 C5 126.3(3) yes . . . C3 C4 C5 120.9(3) yes . . . C4 C5 C6 117.8(3) yes . . . C6 C5 C3A 117.8(3) yes . . . C5 C6 C7 121.4(3) yes . . . C5 C6 C20 124.3(3) yes . . . C7 C6 C20 114.2(3) yes . . . C6 C7 C8 120.7(3) yes . . . C6 C7 C17 114.0(3) yes . . . C8 C7 C17 125.3(3) yes . . . C3 C8 C7 118.4(3) yes . . . C7 C8 C4A 118.4(3) yes . . . S2 C9 C10 113.9(9) yes . . . C9 C10 C11 113.7(10) yes . . . C10 C11 C12 108.5(6) yes . . . C10 C11 C16 131.4(6) yes . . . C12 C11 C16 120.1(3) yes . . . S2 C12 C11 113.3(3) yes . . . S2 C12 C13 125.3(3) yes . . . C11 C12 C13 121.3(3) yes . . . C12 C13 C14 117.8(3) yes . . . C14 C13 C11A 117.8(3) yes . . . C13 C14 C15 121.1(3) yes . . . C13 C14 C20 124.7(3) yes . . . C15 C14 C20 114.1(3) yes . . . C14 C15 C16 121.4(3) yes . . . C14 C15 C17 113.8(3) yes . . . C16 C15 C17 124.6(3) yes . . . C11 C16 C15 118.3(4) yes . . . C15 C16 C12A 118.3(4) yes . . . C7 C17 C15 108.9(3) yes . . . C7 C17 C18 105.1(3) yes . . . C15 C17 C18 102.6(3) yes . . . O1 C18 C17 127.2(3) yes . . . O1 C18 C19 121.3(3) yes . . . C17 C18 C19 111.4(3) yes . . . O2 C19 C18 121.2(3) yes . . . O2 C19 C20 127.7(4) yes . . . C18 C19 C20 111.1(3) yes . . . C6 C20 C14 109.0(3) yes . . . C6 C20 C19 103.4(3) yes . . . C14 C20 C19 104.1(3) yes . . . C1A S1A C4A 92.7(6) yes . . . S1A C1A C2A 112.6(12) yes . . . C1A C2A C3A 113.4(14) yes . . . C5 C3A C2A 129.4(8) yes . . . C5 C3A C4A 120.9(3) yes . . . C2A C3A C4A 109.5(8) yes . . . C8 C4A S1A 127.5(4) yes . . . C8 C4A C3A 120.7(3) yes . . . S1A C4A C3A 111.8(4) yes . . . C9A S2A C12A 88.3(6) yes . . . S2A C9A C10A 113.1(12) yes . . . C9A C10A C11A 116.5(15) yes . . . C13 C11A C10A 131.5(8) yes . . . C13 C11A C12A 121.3(3) yes . . . C10A C11A C12A 106.9(8) yes . . . C16 C12A S2A 124.7(4) yes . . . C16 C12A C11A 120.1(3) yes . . . S2A C12A C11A 115.2(3) yes . . . S1 C1 H1 123.272 no . . . C2 C1 H1 123.265 no . . . C1 C2 H2 123.185 no . . . C3 C2 H2 123.193 no . . . C4 C5 H5 121.083 no . . . C6 C5 H5 121.111 no . . . C3A C5 H5 121.083 no . . . C3 C8 H8 120.837 no . . . C7 C8 H8 120.807 no . . . C4A C8 H8 120.837 no . . . S2 C9 H9 123.045 no . . . C10 C9 H9 123.045 no . . . C9 C10 H10 123.156 no . . . C11 C10 H10 123.131 no . . . C12 C13 H13 121.111 no . . . C14 C13 H13 121.096 no . . . C11A C13 H13 121.111 no . . . C11 C16 H16 120.878 no . . . C15 C16 H16 120.863 no . . . C12A C16 H16 120.878 no . . . C7 C17 H17 113.145 no . . . C15 C17 H17 113.173 no . . . C18 C17 H17 113.168 no . . . C6 C20 H20 113.191 no . . . C14 C20 H20 113.168 no . . . C19 C20 H20 113.170 no . . . S1A C1A H1A 123.711 no . . . C2A C1A H1A 123.697 no . . . C1A C2A H2A 123.322 no . . . C3A C2A H2A 123.305 no . . . S2A C9A H9A 123.470 no . . . C10A C9A H9A 123.475 no . . . C9A C10A H10A 121.757 no . . . C11A C10A H10A 121.768 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 C1 S1 C4 C3 -0.2(4) no . . . . C1 S1 C4 C5 179.2(4) no . . . . C4 S1 C1 C2 0.2(6) no . . . . C9 S2 C12 C11 -0.9(4) no . . . . C9 S2 C12 C13 177.3(4) no . . . . C12 S2 C9 C10 -0.1(7) no . . . . S1 C1 C2 C3 -0.1(13) no . . . . C1 C2 C3 C4 -0.1(12) no . . . . C1 C2 C3 C8 177.9(7) no . . . . C2 C3 C4 S1 0.2(7) no . . . . C2 C3 C4 C5 -179.3(7) no . . . . C2 C3 C8 C7 179.0(8) no . . . . C4 C3 C8 C7 -3.2(5) no . . . . C8 C3 C4 S1 -178.0(3) no . . . . C8 C3 C4 C5 2.6(5) no . . . . S1 C4 C5 C6 -178.6(3) no . . . . C3 C4 C5 C6 0.8(5) no . . . . C4 C5 C6 C7 -3.4(5) no . . . . C4 C5 C6 C20 179.1(3) no . . . . C6 C5 C3A C2A -173.6(3) no . . . . C6 C5 C3A C4A 0.8(5) no . . . . C3A C5 C6 C7 -3.4(5) no . . . . C3A C5 C6 C20 179.1(3) no . . . . C5 C6 C7 C8 2.8(5) no . . . . C5 C6 C7 C17 -175.0(3) no . . . . C5 C6 C20 C14 -132.8(3) no . . . . C5 C6 C20 C19 117.0(3) no . . . . C7 C6 C20 C14 49.6(4) no . . . . C7 C6 C20 C19 -60.7(3) no . . . . C20 C6 C7 C8 -179.4(3) no . . . . C20 C6 C7 C17 2.7(4) no . . . . C6 C7 C8 C3 0.6(5) no . . . . C6 C7 C8 C4A 0.6(5) no . . . . C6 C7 C17 C15 -53.1(4) no . . . . C6 C7 C17 C18 56.2(4) no . . . . C8 C7 C17 C15 129.1(3) no . . . . C8 C7 C17 C18 -121.6(3) no . . . . C17 C7 C8 C3 178.2(3) no . . . . C17 C7 C8 C4A 178.2(3) no . . . . C7 C8 C4A S1A 174.5(3) no . . . . C7 C8 C4A C3A -3.2(5) no . . . . S2 C9 C10 C11 1.0(13) no . . . . C9 C10 C11 C12 -1.6(11) no . . . . C9 C10 C11 C16 179.6(7) no . . . . C10 C11 C12 S2 1.6(7) no . . . . C10 C11 C12 C13 -176.7(6) no . . . . C10 C11 C16 C15 177.0(8) no . . . . C12 C11 C16 C15 -1.7(5) no . . . . C16 C11 C12 S2 -179.5(3) no . . . . C16 C11 C12 C13 2.2(5) no . . . . S2 C12 C13 C14 -178.7(3) no . . . . C11 C12 C13 C14 -0.6(5) no . . . . C12 C13 C14 C15 -1.5(5) no . . . . C12 C13 C14 C20 174.0(3) no . . . . C14 C13 C11A C10A -173.7(3) no . . . . C14 C13 C11A C12A -0.6(5) no . . . . C11A C13 C14 C15 -1.5(5) no . . . . C11A C13 C14 C20 174.0(3) no . . . . C13 C14 C15 C16 2.1(5) no . . . . C13 C14 C15 C17 177.8(3) no . . . . C13 C14 C20 C6 132.0(3) no . . . . C13 C14 C20 C19 -118.2(4) no . . . . C15 C14 C20 C6 -52.2(4) no . . . . C15 C14 C20 C19 57.6(4) no . . . . C20 C14 C15 C16 -173.9(3) no . . . . C20 C14 C15 C17 1.9(4) no . . . . C14 C15 C16 C11 -0.4(5) no . . . . C14 C15 C16 C12A -0.4(5) no . . . . C14 C15 C17 C7 50.3(4) no . . . . C14 C15 C17 C18 -60.6(4) no . . . . C16 C15 C17 C7 -134.0(3) no . . . . C16 C15 C17 C18 115.0(4) no . . . . C17 C15 C16 C11 -175.7(3) no . . . . C17 C15 C16 C12A -175.7(3) no . . . . C15 C16 C12A S2A 176.1(3) no . . . . C15 C16 C12A C11A -1.7(5) no . . . . C7 C17 C18 O1 126.8(4) no . . . . C7 C17 C18 C19 -55.1(3) no . . . . C15 C17 C18 O1 -119.4(4) no . . . . C15 C17 C18 C19 58.7(3) no . . . . O1 C18 C19 O2 -4.3(5) no . . . . O1 C18 C19 C20 176.7(3) no . . . . C17 C18 C19 O2 177.5(3) no . . . . C17 C18 C19 C20 -1.5(4) no . . . . O2 C19 C20 C6 -120.9(4) no . . . . O2 C19 C20 C14 125.1(4) no . . . . C18 C19 C20 C6 58.0(3) no . . . . C18 C19 C20 C14 -55.9(3) no . . . . C1A S1A C4A C8 -178.7(5) no . . . . C1A S1A C4A C3A -0.9(6) no . . . . C4A S1A C1A C2A 1.7(9) no . . . . S1A C1A C2A C3A -2.0(18) no . . . . C1A C2A C3A C5 176.2(9) no . . . . C1A C2A C3A C4A 1.3(16) no . . . . C5 C3A C4A C8 2.6(5) no . . . . C5 C3A C4A S1A -175.4(3) no . . . . C2A C3A C4A C8 177.9(8) no . . . . C2A C3A C4A S1A -0.0(9) no . . . . C9A S2A C12A C16 -177.9(6) no . . . . C9A S2A C12A C11A -0.1(6) no . . . . C12A S2A C9A C10A 1.3(9) no . . . . S2A C9A C10A C11A -2.3(19) no . . . . C9A C10A C11A C13 176.1(10) no . . . . C9A C10A C11A C12A 2.2(17) no . . . . C13 C11A C12A C16 2.2(5) no . . . . C13 C11A C12A S2A -175.7(3) no . . . . C10A C11A C12A C16 176.8(8) no . . . . C10A C11A C12A S2A -1.1(9) 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 O1 O2 2.813(4) no . . O1 C7 3.434(5) no . . O1 C15 3.353(4) no . . O2 C6 3.373(5) no . . O2 C14 3.419(5) no . . C3 C6 2.778(5) no . . C4 C7 2.783(5) no . . C5 C8 2.852(5) no . . C5 C19 3.476(5) no . . C6 C15 2.873(5) no . . C6 C18 2.820(5) no . . C6 C4A 2.778(5) no . . C7 C14 2.848(5) no . . C7 C19 2.831(5) no . . C7 C3A 2.783(5) no . . C8 C18 3.548(5) no . . C11 C14 2.782(5) no . . C12 C15 2.769(5) no . . C13 C16 2.853(5) no . . C13 C19 3.507(5) no . . C14 C18 2.816(5) no . . C14 C12A 2.782(5) no . . C15 C19 2.822(5) no . . C15 C11A 2.769(5) no . . C16 C18 3.451(5) no . . C17 C20 2.663(5) no . . S2 C6 3.572(5) no . 2_555 S2 C19 3.538(5) no . 2_555 O1 C1 3.184(9) no . 2_554 O1 C5 3.194(4) no . 1_554 O1 C9 3.393(11) no . 6_544 O1 C20 3.366(5) no . 1_554 O1 C1A 3.231(14) no . 2_554 O1 C9A 3.279(15) no . 6_544 O2 C2 3.334(17) no . 3_555 O2 S1A 3.226(8) no . 3_555 O2 C1A 3.560(13) no . 3_554 O2 C9A 3.499(16) no . 6_544 C1 O1 3.184(9) no . 6_545 C1 C1 3.411(12) no . 12_555 C2 O2 3.334(17) no . 11_454 C2 C13 3.541(14) no . 6_544 C3 C13 3.578(5) no . 6_544 C4 C9 3.566(10) no . 16_555 C5 O1 3.194(4) no . 1_556 C6 S2 3.572(5) no . 6_544 C6 S2A 3.469(7) no . 16_555 C7 S2A 3.513(6) no . 16_555 C9 O1 3.393(11) no . 2_555 C9 C4 3.566(10) no . 16_554 C13 C2 3.541(14) no . 2_555 C13 C3 3.578(5) no . 2_555 C13 C4A 3.578(5) no . 2_555 C18 C1A 3.555(14) no . 2_554 C18 C9A 3.534(16) no . 6_544 C19 S2 3.538(5) no . 6_544 C20 O1 3.366(5) no . 1_556 S1A O2 3.226(8) no . 11_454 S1A S1A 3.361(8) no . 12_555 C1A O1 3.231(14) no . 6_545 C1A O2 3.560(13) no . 11_455 C1A C18 3.555(14) no . 6_545 C4A C13 3.578(5) no . 6_544 S2A C6 3.469(7) no . 16_554 S2A C7 3.513(6) no . 16_554 C9A O1 3.279(15) no . 2_555 C9A O2 3.499(16) no . 2_555 C9A C18 3.534(16) no . 2_555 S1 H2 3.5114 no . . S1 H5 2.9803 no . . S2 H10 3.4915 no . . S2 H13 2.9511 no . . O1 H17 2.6472 no . . O2 H20 2.6549 no . . C2 H8 2.8033 no . . C3 H1 3.2175 no . . C3 H5 3.3137 no . . C4 H1 3.3977 no . . C4 H2 3.2359 no . . C4 H8 3.3073 no . . C5 H2A 2.8995 no . . C5 H20 2.7069 no . . C6 H8 3.3024 no . . C6 H17 3.3361 no . . C7 H5 3.3091 no . . C7 H20 3.3361 no . . C8 H2 2.8471 no . . C8 H17 2.7266 no . . C10 H16 2.8737 no . . C11 H9 3.2493 no . . C11 H13 3.3200 no . . C12 H9 3.3919 no . . C12 H10 3.2442 no . . C12 H16 3.3116 no . . C13 H10A 2.8647 no . . C13 H20 2.7236 no . . C14 H16 3.3011 no . . C14 H17 3.3386 no . . C15 H13 3.3041 no . . C15 H20 3.3434 no . . C16 H10 2.9230 no . . C16 H17 2.7173 no . . C17 H8 2.7877 no . . C17 H16 2.7713 no . . C18 H20 3.4302 no . . C19 H17 3.4346 no . . C20 H5 2.7697 no . . C20 H13 2.7849 no . . S1A H2A 3.4601 no . . S1A H8 2.9764 no . . C2A H5 2.8494 no . . C3A H1A 3.2496 no . . C3A H8 3.3073 no . . C4A H1A 3.4065 no . . C4A H2A 3.2544 no . . C4A H5 3.3137 no . . S2A H10A 3.4955 no . . S2A H16 2.9451 no . . C10A H13 2.8479 no . . C11A H9A 3.2344 no . . C11A H16 3.3116 no . . C12A H9A 3.3756 no . . C12A H10A 3.1914 no . . C12A H13 3.3200 no . . H1 H2 2.3793 no . . H2 H8 2.7702 no . . H9 H10 2.3787 no . . H10 H16 2.8696 no . . H1A H2A 2.3841 no . . H2A H5 2.8314 no . . H9A H10A 2.3492 no . . H10A H13 2.8170 no . . H5 H20 2.5499 no . . H8 H17 2.5725 no . . H13 H20 2.5684 no . . H16 H17 2.5559 no . . S1 H9 3.1413 no . 16_555 S1 H8 3.2661 no . 1_556 S1 H13 3.2444 no . 6_544 S2 H8 3.2124 no . 16_555 S2 H17 3.4426 no . 16_555 O1 H1 2.4842 no . 2_554 O1 H9 3.0931 no . 6_544 O1 H1A 2.5578 no . 2_554 O1 H9A 2.8865 no . 6_544 O1 H5 2.3528 no . 1_554 O1 H20 2.4823 no . 1_554 O2 H1 3.2413 no . 2_554 O2 H2 3.3986 no . 2_555 O2 H2 2.4846 no . 3_555 O2 H9 3.2236 no . 6_544 O2 H1A 2.8077 no . 2_554 O2 H1A 3.2909 no . 3_554 O2 H9A 2.7136 no . 6_544 O2 H10A 3.4697 no . 6_544 O2 H8 3.0461 no . 3_555 C1 H1 2.7025 no . 12_555 C1 H2 3.4965 no . 12_555 C1 H9 3.4849 no . 16_555 C1 H13 2.9735 no . 6_544 C1 H20 3.1943 no . 6_544 C2 H1 3.1065 no . 12_555 C2 H2 3.3871 no . 12_555 C2 H9 3.4728 no . 16_555 C2 H13 2.8783 no . 6_544 C2 H20 3.3833 no . 6_544 C3 H9 3.1090 no . 16_555 C3 H10 3.4101 no . 16_555 C3 H13 2.9557 no . 6_544 C4 H9 2.8096 no . 16_555 C4 H10 3.5392 no . 16_555 C4 H13 3.1024 no . 6_544 C5 H9 3.2836 no . 16_555 C5 H10 3.3935 no . 16_555 C5 H10A 3.0006 no . 6_544 C5 H17 3.2144 no . 1_556 C6 H10 3.0491 no . 16_555 C6 H10A 3.0056 no . 6_544 C7 H10 2.9534 no . 16_555 C7 H10A 3.2315 no . 6_544 C8 H10 3.1617 no . 16_555 C8 H2A 3.3208 no . 1_554 C8 H9A 3.4244 no . 16_554 C8 H10A 3.4834 no . 6_544 C9 H8 3.1575 no . 16_555 C9 H17 2.9794 no . 16_555 C10 H16 3.4751 no . 16_555 C10 H17 3.3234 no . 16_555 C11 H16 2.9696 no . 16_555 C12 H16 3.0105 no . 16_555 C13 H2A 3.3290 no . 2_554 C13 H16 3.4798 no . 16_555 C14 H10 3.3992 no . 16_555 C14 H2A 3.5125 no . 2_554 C15 H10 3.3692 no . 16_555 C16 H2A 3.4994 no . 2_554 C16 H16 3.3661 no . 16_555 C17 H5 3.2822 no . 1_554 C18 H1 3.0878 no . 2_554 C18 H9 3.5880 no . 6_544 C18 H1A 2.8327 no . 2_554 C18 H9A 3.1718 no . 6_544 C18 H10A 3.4910 no . 6_544 C18 H5 3.0002 no . 1_554 C18 H20 3.4613 no . 1_554 C19 H1 3.4301 no . 2_554 C19 H2 3.3939 no . 3_555 C19 H1A 2.9299 no . 2_554 C19 H9A 3.1158 no . 6_544 C19 H10A 3.2740 no . 6_544 S1A H1A 3.5194 no . 12_555 S1A H13 3.0516 no . 6_544 S1A H20 3.3272 no . 6_544 C1A H1A 3.2449 no . 12_555 C1A H9A 3.5037 no . 16_555 C1A H13 3.1431 no . 6_544 C1A H20 3.5069 no . 6_544 C2A H9A 3.2121 no . 16_555 C2A H8 3.2877 no . 1_556 C2A H13 3.2117 no . 6_544 C3A H9A 3.3358 no . 16_555 C3A H10A 3.2568 no . 6_544 C3A H13 3.1024 no . 6_544 C4A H10A 3.5100 no . 6_544 C4A H13 2.9557 no . 6_544 S2A H17 3.3944 no . 16_555 C9A H8 3.0511 no . 16_555 C9A H17 3.0702 no . 16_555 C10A H8 3.4615 no . 16_555 C10A H16 3.5463 no . 16_555 C10A H17 3.4700 no . 16_555 C11A H2A 3.1779 no . 2_554 C11A H16 3.0105 no . 16_555 C12A H2A 3.2499 no . 2_554 C12A H16 2.9696 no . 16_555 H1 O1 2.4842 no . 6_545 H1 O2 3.2413 no . 6_545 H1 C1 2.7025 no . 12_555 H1 C2 3.1065 no . 12_555 H1 C18 3.0878 no . 6_545 H1 C19 3.4301 no . 6_545 H1 H1 2.1445 no . 12_555 H1 H2 2.9620 no . 12_555 H1 H13 3.4574 no . 6_544 H1 H20 2.9457 no . 6_544 H2 O2 3.3986 no . 6_544 H2 O2 2.4846 no . 11_454 H2 C1 3.4965 no . 12_555 H2 C2 3.3871 no . 12_555 H2 C19 3.3939 no . 11_454 H2 H1 2.9620 no . 12_555 H2 H2 2.7253 no . 12_555 H2 H13 3.3096 no . 6_544 H2 H20 3.2975 no . 6_544 H2 H20 3.2691 no . 11_454 H9 S1 3.1413 no . 16_554 H9 O1 3.0931 no . 2_555 H9 O2 3.2236 no . 2_555 H9 C1 3.4849 no . 16_554 H9 C2 3.4728 no . 16_554 H9 C3 3.1090 no . 16_554 H9 C4 2.8096 no . 16_554 H9 C5 3.2836 no . 16_554 H9 C18 3.5880 no . 2_555 H9 H8 2.8068 no . 16_555 H9 H17 3.0891 no . 16_555 H10 C3 3.4101 no . 16_554 H10 C4 3.5392 no . 16_554 H10 C5 3.3935 no . 16_554 H10 C6 3.0491 no . 16_554 H10 C7 2.9534 no . 16_554 H10 C8 3.1617 no . 16_554 H10 C14 3.3992 no . 16_554 H10 C15 3.3692 no . 16_554 H1A O1 2.5578 no . 6_545 H1A O2 2.8077 no . 6_545 H1A O2 3.2909 no . 11_455 H1A C18 2.8327 no . 6_545 H1A C19 2.9299 no . 6_545 H1A S1A 3.5194 no . 12_555 H1A C1A 3.2449 no . 12_555 H1A H1A 2.7592 no . 12_555 H1A H20 3.4599 no . 6_544 H2A C8 3.3208 no . 1_556 H2A C13 3.3290 no . 6_545 H2A C14 3.5125 no . 6_545 H2A C16 3.4994 no . 6_545 H2A C11A 3.1779 no . 6_545 H2A C12A 3.2499 no . 6_545 H2A H9A 3.4497 no . 16_555 H2A H8 2.7871 no . 1_556 H9A O1 2.8865 no . 2_555 H9A O2 2.7136 no . 2_555 H9A C8 3.4244 no . 16_555 H9A C18 3.1718 no . 2_555 H9A C19 3.1158 no . 2_555 H9A C1A 3.5037 no . 16_554 H9A C2A 3.2121 no . 16_554 H9A C3A 3.3358 no . 16_554 H9A H2A 3.4497 no . 16_554 H9A H8 2.5193 no . 16_555 H9A H17 3.2034 no . 16_555 H10A O2 3.4697 no . 2_555 H10A C5 3.0006 no . 2_555 H10A C6 3.0056 no . 2_555 H10A C7 3.2315 no . 2_555 H10A C8 3.4834 no . 2_555 H10A C18 3.4910 no . 2_555 H10A C19 3.2740 no . 2_555 H10A C3A 3.2568 no . 2_555 H10A C4A 3.5100 no . 2_555 H10A H5 3.3768 no . 2_555 H10A H8 3.3360 no . 16_555 H5 O1 2.3528 no . 1_556 H5 C17 3.2822 no . 1_556 H5 C18 3.0002 no . 1_556 H5 H10A 3.3768 no . 6_544 H5 H17 2.7847 no . 1_556 H8 S1 3.2661 no . 1_554 H8 S2 3.2124 no . 16_554 H8 O2 3.0461 no . 11_454 H8 C9 3.1575 no . 16_554 H8 C2A 3.2877 no . 1_554 H8 C9A 3.0511 no . 16_554 H8 C10A 3.4615 no . 16_554 H8 H9 2.8068 no . 16_554 H8 H2A 2.7871 no . 1_554 H8 H9A 2.5193 no . 16_554 H8 H10A 3.3360 no . 16_554 H13 S1 3.2444 no . 2_555 H13 C1 2.9735 no . 2_555 H13 C2 2.8783 no . 2_555 H13 C3 2.9557 no . 2_555 H13 C4 3.1024 no . 2_555 H13 S1A 3.0516 no . 2_555 H13 C1A 3.1431 no . 2_555 H13 C2A 3.2117 no . 2_555 H13 C3A 3.1024 no . 2_555 H13 C4A 2.9557 no . 2_555 H13 H1 3.4574 no . 2_555 H13 H2 3.3096 no . 2_555 H13 H16 3.5064 no . 1_556 H16 C10 3.4751 no . 16_554 H16 C11 2.9696 no . 16_554 H16 C12 3.0105 no . 16_554 H16 C13 3.4798 no . 16_554 H16 C16 3.3661 no . 16_554 H16 C10A 3.5463 no . 16_554 H16 C11A 3.0105 no . 16_554 H16 C12A 2.9696 no . 16_554 H16 H13 3.5064 no . 1_554 H17 S2 3.4426 no . 16_554 H17 C5 3.2144 no . 1_554 H17 C9 2.9794 no . 16_554 H17 C10 3.3234 no . 16_554 H17 S2A 3.3944 no . 16_554 H17 C9A 3.0702 no . 16_554 H17 C10A 3.4700 no . 16_554 H17 H9 3.0891 no . 16_554 H17 H9A 3.2034 no . 16_554 H17 H5 2.7847 no . 1_554 H20 O1 2.4823 no . 1_556 H20 C1 3.1943 no . 2_555 H20 C2 3.3833 no . 2_555 H20 C18 3.4613 no . 1_556 H20 S1A 3.3272 no . 2_555 H20 C1A 3.5069 no . 2_555 H20 H1 2.9457 no . 2_555 H20 H2 3.2975 no . 2_555 H20 H2 3.2691 no . 3_555 H20 H1A 3.4599 no . 2_555 #============================================================================== _shelxl_version_number 2013-2 _iucr_refine_instructions_details ; TITL kato CELL 0.71075 27.54620 33.02940 6.76610 90.000 90.000 90.000 ZERR 16 0.01050 0.01260 0.00250 0.000 0.000 0.000 LATT -4 SYMM .25-X, .25+Y, .25+Z SYMM .25+X, .25-Y, .25+Z SYMM .50-X, -Y, .50+Z SFAC C H O S UNIT 320 160 32 32 SHEL 99999.000000 0.769625 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB TEMP -172.8 ACTA EXYZ C3 C4A EADP C3 C4A EXYZ C4 C3A EADP C4 C3A EXYZ C11 C12A EADP C11 C12A EXYZ C12 C11A EADP C12 C11A FLAT 0.1 S1 > C4 C5 > C8 FLAT 0.1 S1A > C4A C5 > C8 FLAT 0.1 S2 > C12 C13 > C16 FLAT 0.1 S2A > C12A C13 > C16 ISOR 0.02 0.04 S1 > C12A DELU 0.01 S1 > C12A SIMU 0.01 0.02 S1 > C12A BOND $H CONF SIZE 0.180 0.140 0.030 WGHT 0.047200 15.693901 FVAR 0.62110 0.60953 PART 1 SAME 0.02 S1A > C4A SAME 0.02 S2 > C12 S1 4 0.088882 0.056508 0.397851 21.00000 0.02017 0.01770 = 0.02457 0.00636 -0.00326 0.00077 C1 1 0.051378 0.028807 0.237307 21.00000 0.02013 0.02512 = 0.03630 0.00578 -0.00672 -0.00272 AFIX 43 H1 2 0.038778 0.002805 0.268473 21.00000 -1.20000 AFIX 0 C2 1 0.042273 0.047886 0.066806 21.00000 0.03316 0.03255 = 0.03924 -0.00289 -0.00348 0.00189 AFIX 43 H2 2 0.022624 0.036688 -0.034813 21.00000 -1.20000 AFIX 0 C3 1 0.064945 0.086765 0.052049 21.00000 0.01806 0.02154 = 0.02527 0.00054 0.00040 0.00106 C4 1 0.091749 0.095287 0.225338 21.00000 0.01926 0.01874 = 0.02533 0.00043 0.00259 0.00361 SAME 0.02 S2A > C12A S2 4 0.047302 0.344486 0.127585 21.00000 0.02690 0.02977 = 0.04552 -0.00176 -0.00210 0.00289 C9 1 0.012182 0.354457 -0.078110 21.00000 0.02044 0.03271 = 0.04541 0.00166 -0.00166 0.00391 AFIX 43 H9 2 -0.004878 0.379176 -0.096267 21.00000 -1.20000 AFIX 0 C10 1 0.011172 0.324145 -0.209916 21.00000 0.01215 0.03082 = 0.03376 0.00656 -0.00925 0.00113 AFIX 43 H10 2 -0.006246 0.325561 -0.330901 21.00000 -1.20000 AFIX 0 C11 1 0.039418 0.288675 -0.149940 21.00000 0.01867 0.02726 = 0.03065 0.00457 -0.00194 -0.00392 C12 1 0.061790 0.297137 0.035054 21.00000 0.01932 0.02456 = 0.02983 0.00071 0.00223 -0.00416 PART 2 SAME 0.02 S2A > C12A S1A 4 0.034274 0.042092 0.070116 -21.00000 0.02859 0.02512 = 0.04248 0.00455 -0.00129 -0.00084 C1A 1 0.056202 0.032733 0.302745 -21.00000 0.02571 0.02658 = 0.03287 0.00955 -0.00165 0.00506 AFIX 43 H1A 2 0.048908 0.008990 0.376222 -21.00000 -1.20000 AFIX 0 C2A 1 0.084656 0.062471 0.369336 -21.00000 0.01697 0.01644 = 0.02402 0.00961 -0.00436 0.00916 AFIX 43 H2A 2 0.098919 0.062436 0.497172 -21.00000 -1.20000 AFIX 0 C3A 1 0.091749 0.095287 0.225338 -21.00000 0.01926 0.01874 = 0.02533 0.00043 0.00259 0.00361 C4A 1 0.064945 0.086765 0.052049 -21.00000 0.01806 0.02154 = 0.02527 0.00054 0.00040 0.00106 S2A 4 0.004863 0.327869 -0.247687 -21.00000 0.01861 0.02582 = 0.03028 0.00207 -0.00791 0.00478 C9A 1 0.019928 0.356958 -0.038314 -21.00000 0.01842 0.02577 = 0.03643 -0.00228 -0.00052 -0.00032 AFIX 43 H9A 2 0.008296 0.383667 -0.016593 -21.00000 -1.20000 AFIX 0 C10A 1 0.049154 0.337753 0.085765 -21.00000 0.02747 0.03713 = 0.04114 -0.00411 0.00386 -0.00342 AFIX 43 H10A 2 0.061073 0.350341 0.202313 -21.00000 -1.20000 AFIX 0 C11A 1 0.061790 0.297137 0.035054 -21.00000 0.01932 0.02456 = 0.02983 0.00071 0.00223 -0.00416 C12A 1 0.039418 0.288675 -0.149940 -21.00000 0.01867 0.02726 = 0.03065 0.00457 -0.00194 -0.00392 PART 0 C5 1 0.116850 0.132055 0.246550 11.00000 0.02054 0.02260 = 0.02076 -0.00194 0.00035 0.00133 AFIX 43 H5 2 0.135213 0.137722 0.362134 11.00000 -1.20000 AFIX 0 C6 1 0.113939 0.159798 0.093252 11.00000 0.01782 0.02303 = 0.01892 -0.00122 0.00005 -0.00230 C7 1 0.088752 0.150690 -0.084415 11.00000 0.02029 0.02167 = 0.02021 0.00215 -0.00018 -0.00178 C8 1 0.064393 0.114172 -0.106150 11.00000 0.01933 0.02157 = 0.02405 -0.00361 -0.00155 -0.00143 AFIX 43 H8 2 0.047759 0.107906 -0.225280 11.00000 -1.20000 AFIX 0 C13 1 0.093169 0.269401 0.124452 11.00000 0.02138 0.02403 = 0.02186 -0.00226 -0.00100 -0.00407 AFIX 43 H13 2 0.108275 0.275253 0.247397 11.00000 -1.20000 AFIX 0 C14 1 0.101516 0.233106 0.027907 11.00000 0.02109 0.02289 = 0.02480 0.00192 -0.00203 -0.00427 C15 1 0.078062 0.223970 -0.153442 11.00000 0.02245 0.02171 = 0.02295 0.00118 -0.00166 -0.00576 C16 1 0.047341 0.251317 -0.243215 11.00000 0.02304 0.02768 = 0.02374 0.00301 -0.00449 -0.00676 AFIX 43 H16 2 0.031941 0.245029 -0.365038 11.00000 -1.20000 AFIX 0 O1 3 0.169096 0.187179 -0.429099 11.00000 0.03243 0.02864 = 0.02163 -0.00091 0.00282 -0.00758 O2 3 0.217599 0.202524 -0.070980 11.00000 0.02436 0.05237 = 0.03128 -0.00473 -0.00074 -0.01139 C17 1 0.093059 0.183296 -0.242441 11.00000 0.02498 0.02360 = 0.01865 -0.00049 -0.00527 -0.00489 AFIX 13 H17 2 0.075102 0.176533 -0.366573 11.00000 -1.20000 AFIX 0 C18 1 0.147386 0.188740 -0.274372 11.00000 0.02788 0.02022 = 0.02110 0.00063 -0.00105 -0.00525 C19 1 0.174035 0.198496 -0.076815 11.00000 0.02583 0.02568 = 0.02127 0.00032 -0.00331 -0.00516 C20 1 0.138292 0.201092 0.094340 11.00000 0.02391 0.02022 = 0.01879 -0.00016 -0.00447 -0.00397 AFIX 13 H20 2 0.154146 0.207727 0.223293 11.00000 -1.20000 AFIX 0 HKLF 4 REM kato REM R1 = 0.0448 for 3413 Fo > 4sig(Fo) and 0.0464 for all 3530 data REM 272 parameters refined using 545 restraints END WGHT 0.0472 15.6943 REM Instructions for potential hydrogen bonds EQIV $1 -x+1/4, y-1/4, z+3/4 HTAB C1 O1_$1 EQIV $2 x-1/4, -y+1/4, z-1/4 HTAB C2 O2_$2 HTAB C1A O1_$1 EQIV $3 x, y, z+1 HTAB C5 O1_$3 HTAB C20 O1_$3 REM Highest difference peak 0.208, deepest hole -0.300, 1-sigma level 0.062 Q1 1 -0.0098 0.3081 0.0939 11.00000 0.05 0.21 Q2 1 0.0603 0.3904 0.3569 11.00000 0.05 0.20 Q3 1 0.1192 0.3348 0.1518 11.00000 0.05 0.20 Q4 1 -0.0082 0.0288 0.0568 11.00000 0.05 0.20 Q5 1 0.0900 0.2259 -0.5711 11.00000 0.05 0.19 Q6 1 0.0814 0.0167 0.6779 11.00000 0.05 0.19 Q7 1 -0.0286 0.3221 0.1364 11.00000 0.05 0.19 Q8 1 0.1109 0.1241 0.5381 11.00000 0.05 0.18 Q9 1 0.1134 0.1111 -0.1130 11.00000 0.05 0.18 Q10 1 0.0913 0.1765 -0.5358 11.00000 0.05 0.18 Q11 1 0.0203 -0.0294 0.3663 11.00000 0.05 0.18 Q12 1 0.1073 0.3728 -0.0065 11.00000 0.05 0.17 Q13 1 0.0186 0.1123 0.1688 11.00000 0.05 0.17 Q14 1 0.0403 0.3943 0.4727 11.00000 0.05 0.17 Q15 1 0.0233 0.2180 -0.1442 11.00000 0.05 0.17 Q16 1 0.0000 0.0000 -0.0822 10.50000 0.05 0.17 Q17 1 0.1412 0.1103 0.5892 11.00000 0.05 0.17 Q18 1 0.1305 0.0217 0.1743 11.00000 0.05 0.17 Q19 1 0.0409 -0.0046 0.3831 11.00000 0.05 0.17 Q20 1 0.1401 0.1426 -0.0958 11.00000 0.05 0.17 Q21 1 0.1899 0.1915 -0.6064 11.00000 0.05 0.17 Q22 1 0.1185 0.2283 -0.3380 11.00000 0.05 0.16 Q23 1 0.0455 0.4231 0.4936 11.00000 0.05 0.16 Q24 1 -0.0007 0.1025 0.0028 11.00000 0.05 0.16 Q25 1 0.0823 0.1164 -0.3666 11.00000 0.05 0.16 ; _shelx_res_checksum 20554 _shelx_hkl_file ; 0 0 2 -0.89 12.78 0 0 2 -14.32 16.54 0 0 2 -1.52 13.14 0 0 2 -42.12 25.95 0 0 2 -6.16 22.34 0 0 -2 3.73 27.02 0 0 -2 16.53 12.60 0 0 -2 3.06 14.28 0 0 4 5392.62 134.31 0 0 4 5358.64 152.75 0 0 4 5495.75 133.65 0 0 4 5637.82 162.61 0 0 -4 5804.79 143.64 0 0 -4 5726.85 170.98 0 0 6 50.77 39.74 0 0 6 31.31 35.24 0 0 -6 23.48 17.41 0 0 -6 101.43 58.18 0 0 8 1048.33 92.45 0 0 -8 954.73 192.72 0 -2 0 -7.38 9.64 0 2 2 3463.40 50.26 0 -2 2 3493.75 54.50 0 2 2 3510.82 43.74 0 2 2 3340.46 110.46 0 2 2 3537.83 42.72 0 -2 2 3602.34 38.82 0 2 2 3420.17 83.22 0 -2 2 3455.02 49.17 0 -2 2 3598.71 56.74 0 2 2 3417.90 39.00 0 2 -2 3557.54 84.19 0 2 -2 3520.56 41.93 0 -2 -2 3621.86 61.65 0 2 -2 3672.31 56.81 0 2 -2 3595.73 51.27 0 2 4 -8.39 20.92 0 2 4 5.66 16.97 0 -2 4 121.30 42.60 0 2 4 14.77 11.89 0 -2 4 12.71 12.52 0 -2 4 11.37 23.86 0 2 4 70.01 43.11 0 2 -4 7.00 7.00 0 -2 -4 32.56 39.92 0 2 -4 -6.26 25.49 0 -2 -4 41.59 13.88 0 -2 6 2379.45 126.81 0 -2 6 2147.82 85.96 0 2 6 2210.86 105.23 0 -2 6 2117.11 80.25 0 2 6 2148.55 81.17 0 2 -6 2476.17 98.67 0 -2 -6 2416.27 152.04 0 -2 -6 2224.74 76.34 0 2 8 -61.50 47.11 0 -2 8 -10.51 51.47 0 2 -8 28.68 29.75 0 -2 -8 -24.23 41.63 0 -4 0 213.33 27.87 0 4 0 309.99 50.77 0 4 0 305.97 40.48 0 -4 0 269.27 68.45 0 -4 0 233.64 25.74 0 4 0 219.98 49.12 0 4 2 6.26 12.33 0 4 2 -4.92 24.96 0 -4 2 -11.03 6.99 0 -4 2 17.56 26.26 0 -4 2 2.71 12.52 0 4 2 -6.50 10.30 0 -4 2 -4.33 8.02 0 -4 2 -46.22 37.38 0 4 2 54.54 34.20 0 -4 -2 2.54 7.97 0 -4 -2 28.65 30.13 0 4 -2 -1.66 19.63 0 -4 -2 0.74 12.55 0 4 -2 -16.36 24.23 0 -4 -2 -8.14 21.27 0 4 -2 12.37 30.67 0 -4 4 4799.33 127.30 0 4 4 4636.08 116.28 0 4 4 4708.81 133.60 0 -4 4 4472.51 116.35 0 -4 4 4281.44 112.73 0 4 4 4429.42 126.28 0 4 4 4370.00 117.23 0 4 -4 4729.42 132.47 0 -4 -4 4592.07 128.47 0 4 -4 4523.80 128.28 0 -4 -4 4462.86 122.93 0 -4 6 113.76 59.87 0 4 6 74.30 44.45 0 -4 6 -7.99 45.40 0 4 6 0.75 13.08 0 -4 6 30.43 15.79 0 -4 -6 17.59 29.79 0 -4 -6 30.29 23.89 0 4 -6 8.40 38.70 0 -4 8 132.14 73.60 0 4 8 34.00 42.98 0 -4 -8 31.14 48.34 0 4 -8 39.83 33.09 0 6 0 5.32 22.05 0 -6 0 4.73 11.50 0 -6 0 21.68 19.00 0 6 0 4.34 18.12 0 6 0 37.07 26.19 0 -6 0 45.60 32.56 0 -6 0 12.59 13.50 0 6 0 -22.43 27.15 0 6 2 8462.01 72.77 0 -6 2 8629.06 91.62 0 6 2 8869.94 94.22 0 6 2 8472.90 86.10 0 6 2 8739.82 96.96 0 -6 2 8278.24 67.21 0 -6 2 8448.97 96.29 0 -6 2 8335.74 81.82 0 -6 -2 8726.71 78.06 0 -6 -2 8690.40 91.08 0 6 -2 8653.94 90.62 0 6 -2 8679.69 94.96 0 6 -2 9144.66 164.97 0 -6 -2 8642.98 89.20 0 -6 4 6.82 4.53 0 6 4 0.41 24.42 0 6 4 -9.37 20.28 0 6 4 10.98 6.54 0 -6 4 -2.94 10.26 0 -6 4 27.52 19.38 0 -6 -4 -16.78 30.16 0 6 -4 -21.27 34.22 0 6 -4 46.65 27.46 0 -6 -4 -33.41 30.06 0 -6 6 8406.86 249.62 0 -6 6 8273.34 215.96 0 6 6 7781.37 211.39 0 6 6 7684.49 193.63 0 -6 6 7446.74 175.14 0 -6 -6 7515.66 204.26 0 -6 -6 7638.27 188.83 0 6 -6 7790.93 201.46 0 6 8 79.34 57.15 0 -6 8 -15.42 29.61 0 6 8 58.47 26.53 0 -6 8 3.63 32.97 0 6 -8 39.37 32.20 0 8 083293.94 639.49 0 8 084110.02 653.85 0 -8 082668.20 647.78 0 -8 085239.87 654.79 0 8 084676.30 652.46 0 -8 084745.71 650.91 0 8 085931.95 665.26 0 8 2 11.86 24.23 0 -8 2 44.05 27.10 0 8 2 -29.07 22.14 0 8 2 5.25 11.40 0 -8 2 -2.53 6.38 0 -8 2 -41.17 27.51 0 8 2 27.65 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499.62 182.55 10 -18 6 649.91 188.24 -10 18 6 532.21 199.15 10 18 6 797.45 116.96 10 -18 -6 476.43 100.20 10 18 -6 633.59 180.61 -10 -18 -6 495.03 145.17 -10 18 -6 643.92 134.60 10 18 8 9.05 64.62 10 -18 8 43.45 25.91 -10 -18 8 74.57 35.84 10 18 8 96.79 54.16 -10 18 8 115.36 70.24 10 -18 8 135.42 111.58 10 18 -8 161.57 68.60 -10 18 -8 109.19 76.47 -10 20 0 77.10 29.56 10 -20 0 80.36 31.33 -10 20 0 95.08 55.44 10 20 0 131.72 61.64 -10 -20 0 172.34 77.10 10 -20 0 57.48 50.88 10 -20 0 164.64 58.08 10 20 0 124.76 63.01 -10 -20 0 149.41 32.24 10 20 2 9446.01 296.12 -10 20 2 9279.86 275.02 -10 -20 2 9174.75 266.70 -10 -20 2 9648.39 312.08 10 -20 2 8984.59 278.42 10 20 2 9574.96 362.55 -10 20 -2 9272.36 261.29 -10 20 -2 8756.78 242.91 -10 -20 -2 9671.17 322.99 10 -20 -2 9363.44 312.00 10 20 -2 8565.65 254.31 10 -20 -2 9347.66 294.32 -10 20 -2 9178.23 303.39 -10 -20 -2 8784.41 248.60 10 20 -2 8998.71 259.64 -10 -20 -2 8840.38 234.16 -10 -20 4 1355.35 217.10 10 -20 4 1404.30 137.45 10 20 4 1513.46 116.40 -10 20 4 1533.82 124.29 10 20 4 1272.53 248.32 -10 -20 4 1449.44 102.29 10 -20 -4 1418.38 89.44 10 -20 -4 1266.13 127.57 -10 -20 -4 1674.31 112.65 -10 20 -4 1591.94 94.98 10 20 -4 1386.78 127.82 -10 20 -4 1214.11 260.02 10 20 -4 1257.51 92.14 10 -20 6 634.13 152.13 -10 20 6 678.91 183.49 10 -20 6 557.47 203.56 10 20 6 469.29 150.20 -10 -20 6 607.55 95.45 10 20 6 702.71 212.26 10 20 -6 541.58 219.57 -10 -20 -6 547.75 146.85 -10 20 -6 460.74 128.11 -10 -20 8 364.21 173.01 -10 20 8 807.78 126.93 10 -20 8 262.37 129.81 10 20 8 507.78 150.63 -10 20 -8 320.25 142.53 10 20 -8 352.84 126.52 -10 22 011030.48 361.00 -10 -22 010911.29 382.26 10 22 010822.42 350.49 -10 -22 010497.26 336.67 -10 22 010676.09 351.12 10 -22 010879.95 346.60 10 -22 011407.72 398.27 10 22 011390.55 375.89 10 -22 010449.73 326.32 10 22 2 1671.15 198.50 10 -22 2 1485.20 108.31 -10 -22 2 1242.00 99.00 10 22 2 1477.72 143.81 -10 -22 2 1474.22 126.84 10 -22 2 1648.42 207.26 -10 22 2 1817.09 128.15 -10 -22 2 1681.90 78.59 10 22 -2 1710.37 105.91 -10 -22 -2 1632.17 125.78 10 -22 -2 1680.60 122.11 10 22 -2 1791.86 209.74 -10 22 -2 1486.55 157.56 -10 -22 -2 1710.69 106.01 10 -22 -2 1582.58 115.66 -10 -22 -2 1624.88 57.72 -10 22 -2 1800.60 215.18 -10 -22 4 97.37 29.41 10 22 4 98.42 63.40 -10 22 4 80.54 93.38 10 22 4 61.44 23.65 -10 -22 4 108.75 44.21 10 -22 4 109.97 33.99 -10 -22 -4 65.03 46.40 10 -22 -4 81.59 58.43 10 22 -4 67.42 27.37 10 22 -4 121.85 82.77 -10 22 -4 167.71 59.67 10 -22 -4 10.27 39.04 -10 22 -4 149.40 47.25 -10 22 6 1838.45 136.32 -10 -22 6 1503.11 168.83 10 22 6 1477.08 308.88 10 -22 6 1557.33 126.43 10 -22 6 1978.12 148.11 10 22 6 1476.33 251.74 -10 -22 -6 1347.92 194.11 10 -22 -6 1274.74 324.32 -10 22 -6 1280.13 332.14 10 22 -6 1361.59 245.83 10 -22 8 1556.49 239.80 -10 22 8 2149.15 242.38 -10 -22 8 1725.24 257.42 -10 -22 -8 1480.36 159.46 -10 22 -8 1786.26 264.95 10 24 0 1948.02 96.21 -10 24 0 1960.66 188.81 -10 -24 0 2028.26 165.98 10 24 0 2095.83 131.33 -10 -24 0 2151.35 103.45 -10 24 0 1817.36 92.51 10 -24 0 2042.08 129.13 10 -24 0 2048.03 116.02 -10 -24 2 1912.01 169.48 -10 24 2 2068.96 228.19 10 -24 2 1990.05 73.84 10 -24 2 1603.81 106.36 10 24 2 2107.82 193.23 -10 -24 2 2119.74 102.00 10 24 2 1870.00 114.09 10 24 -2 2058.42 107.43 -10 -24 -2 1979.75 85.05 10 24 -2 2068.33 135.13 10 -24 -2 2024.76 87.38 -10 24 -2 2010.43 273.26 -10 -24 -2 2051.73 161.56 10 -24 -2 1951.36 223.99 -10 24 -2 1972.64 89.69 -10 -24 4 414.64 103.82 -10 -24 4 553.16 95.84 -10 24 4 479.05 106.76 10 -24 4 508.76 132.41 10 24 4 526.66 110.14 10 24 4 412.55 86.65 10 24 -4 477.49 144.62 -10 24 -4 481.36 108.65 -10 24 -4 512.54 180.42 10 -24 -4 401.27 83.11 10 -24 -4 278.97 98.30 -10 -24 -4 494.18 119.71 -10 24 6 267.62 113.97 -10 -24 6 124.75 61.59 10 24 6 88.55 57.71 10 24 6 86.39 64.45 10 -24 6 218.74 66.38 10 -24 6 164.84 106.63 -10 24 -6 202.09 129.31 10 -24 -6 240.38 62.96 10 24 -6 170.91 51.26 -10 -24 -6 178.45 88.45 10 -24 8 51.68 47.64 -10 24 8 286.73 76.78 -10 -24 -8 109.95 33.65 -10 24 -8 188.65 65.78 10 26 0 6351.31 223.72 -10 -26 0 6468.21 214.68 -10 26 0 5961.61 199.75 -10 -26 0 6199.96 289.57 10 26 0 5902.05 210.45 -10 26 0 5892.98 170.54 10 -26 0 6090.19 231.55 10 -26 0 5762.34 176.88 10 -26 2 362.69 80.57 10 26 2 244.41 102.05 -10 -26 2 351.80 62.84 10 26 2 358.15 77.24 10 -26 2 251.22 61.22 -10 -26 2 417.85 78.94 -10 26 2 190.26 52.90 -10 26 2 177.89 78.97 -10 -26 -2 439.60 70.77 -10 -26 -2 416.57 71.92 -10 26 -2 338.81 79.10 10 26 -2 415.89 71.54 10 -26 -2 364.93 94.73 10 26 -2 408.33 95.22 -10 26 -2 399.78 54.48 10 -26 -2 345.49 102.32 -10 -26 4 207.79 51.95 10 26 4 210.16 94.58 10 26 4 201.33 65.01 10 -26 4 338.76 103.72 -10 -26 4 367.74 100.11 -10 26 4 253.24 84.86 10 -26 -4 176.62 71.53 10 -26 -4 409.90 92.63 10 26 -4 169.69 63.83 -10 26 -4 208.98 71.58 -10 -26 -4 230.07 67.54 10 26 6 91.70 79.62 10 -26 6 602.19 125.77 10 -26 6 393.93 81.73 -10 26 6 520.01 103.28 10 26 6 208.93 111.90 -10 -26 6 313.47 92.27 10 26 -6 342.79 85.57 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1835.65 248.04 -12 -24 6 314.68 159.97 12 -24 6 561.23 117.08 12 -24 6 428.30 69.74 -12 24 6 354.72 160.62 12 24 6 370.31 112.20 12 24 6 191.44 82.88 -12 -24 -6 380.95 160.74 12 24 -6 353.49 144.70 -12 24 -6 362.45 114.45 12 -26 0 778.22 181.25 12 26 0 719.98 126.30 -12 -26 0 901.17 143.59 12 -26 0 872.54 194.94 -12 26 0 990.54 209.62 12 26 0 873.39 131.09 -12 26 0 806.07 77.78 -12 -26 0 943.50 206.13 -12 -26 2 555.63 101.17 -12 26 2 471.60 143.08 12 -26 2 471.06 149.39 12 26 2 601.07 108.86 -12 -26 2 578.46 116.22 12 26 2 599.26 95.98 12 26 -2 640.21 134.85 -12 26 -2 361.07 77.67 12 -26 -2 544.85 135.37 12 26 -2 528.17 79.46 12 -26 -2 538.13 138.62 -12 -26 -2 530.98 120.15 -12 26 -2 572.51 130.56 -12 -26 -2 559.21 123.55 -12 26 -2 413.50 129.63 12 -26 4 86.39 76.65 -12 -26 4 101.43 72.87 12 -26 4 57.11 57.13 -12 -26 4 37.81 32.25 -12 26 4 49.02 16.06 12 26 4 72.15 53.59 -12 -26 -4 43.72 29.20 12 -26 -4 20.17 24.81 -12 26 -4 84.83 47.43 12 -26 -4 28.38 32.97 12 26 -4 40.12 47.04 -12 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40.40 36.54 -23 35 -1 78.91 54.72 -23 -35 3 46.91 32.65 23 -35 -3 46.57 34.66 -23 37 1 297.68 155.52 -23 -37 1 404.23 215.39 -23 -37 1 314.85 168.55 -24 0 0 6360.22 184.28 24 0 0 6689.45 249.36 -24 0 0 6815.62 211.43 24 0 0 6069.11 221.12 24 0 2 -15.70 49.44 -24 0 2 17.56 17.09 24 0 2 19.34 20.98 -24 0 2 35.55 31.74 24 0 -2 30.59 37.77 24 0 -2 -15.23 30.23 -24 0 -2 24.27 36.40 -24 0 -2 -3.28 41.90 -24 0 4 1835.16 291.75 24 0 4 1686.82 248.61 24 0 4 1655.95 143.35 24 0 -4 1880.98 102.40 24 0 -4 2183.93 108.79 -24 0 -4 1663.81 170.98 -24 0 -4 1981.68 126.61 -24 0 6 9.02 50.11 24 0 6 71.75 67.29 24 0 -6 17.31 30.68 -24 0 -6 -0.86 52.35 24 2 0 429.18 81.79 -24 -2 0 402.72 86.12 24 -2 0 379.38 87.98 -24 2 0 375.86 81.21 24 2 0 543.61 95.97 -24 2 0 337.56 105.32 -24 -2 0 369.56 91.85 24 -2 0 335.48 42.91 24 2 2 1098.72 139.77 -24 2 2 1390.96 56.17 -24 2 2 1457.36 136.14 -24 -2 2 1343.83 107.87 24 2 2 1553.54 106.97 -24 -2 2 1276.86 64.12 24 -2 2 1460.26 95.67 24 -2 2 1424.79 81.41 -24 2 -2 1417.53 89.73 24 -2 -2 1437.84 243.36 24 2 -2 1324.62 64.36 24 -2 -2 1164.68 54.68 -24 -2 -2 1252.07 169.70 24 2 -2 1160.89 194.32 -24 -2 -2 1319.41 168.69 -24 2 -2 1290.00 200.80 24 -2 4 990.36 161.30 24 2 4 1059.45 283.78 -24 -2 4 1219.12 105.58 24 -2 4 1414.97 142.95 -24 2 4 860.78 292.29 24 2 4 963.11 157.80 -24 2 -4 1124.95 158.05 -24 -2 -4 1142.02 140.13 -24 2 -4 1136.47 221.92 24 2 -4 1181.08 54.86 -24 -2 -4 1196.37 162.78 24 -2 -4 1036.01 292.31 24 2 -4 1144.85 243.47 24 2 6 513.31 216.95 24 -2 6 661.23 150.45 -24 2 6 507.84 176.30 -24 -2 6 464.73 218.22 -24 2 -6 545.17 164.13 24 -2 -6 569.48 215.36 -24 -2 -6 505.29 196.63 24 -4 0 158.46 58.88 -24 -4 0 131.46 53.41 24 -4 0 53.19 54.10 -24 4 0 149.95 75.84 24 4 0 76.14 46.32 -24 -4 0 69.86 21.96 24 4 0 62.23 37.33 -24 4 0 110.73 38.39 24 4 2 2932.79 114.42 24 -4 2 2889.26 127.76 24 -4 2 2697.39 150.74 24 4 2 2713.12 139.98 -24 -4 2 2934.45 65.07 -24 -4 2 2823.89 99.30 -24 4 2 2918.97 79.14 -24 4 2 2526.55 238.48 24 -4 -2 2666.61 105.15 24 4 -2 2924.78 119.54 24 4 -2 2932.00 92.97 -24 4 -2 3077.87 127.37 -24 -4 -2 3005.79 97.97 -24 -4 -2 2988.33 148.52 24 -4 -2 3060.20 134.33 -24 4 -2 2839.05 101.70 24 -4 4 214.42 99.71 -24 4 4 180.18 107.62 -24 -4 4 209.02 59.92 24 4 4 310.53 85.36 24 -4 4 293.21 88.40 24 4 4 116.24 51.83 -24 4 -4 231.80 57.71 -24 4 -4 262.32 112.17 24 -4 -4 151.02 121.19 24 4 -4 239.22 50.77 -24 -4 -4 319.62 74.58 24 4 -4 280.58 119.79 -24 -4 -4 317.17 69.86 -24 4 6 74.87 62.60 24 -4 6 83.29 81.00 24 4 6 35.27 39.90 -24 -4 6 201.17 72.02 -24 -4 -6 158.10 77.64 -24 4 -6 232.55 77.47 24 -4 -6 34.26 45.70 -24 6 0 4693.80 161.65 -24 6 0 4891.53 218.25 -24 -6 0 5042.12 166.82 -24 -6 0 4776.80 150.07 24 -6 0 4925.06 291.97 24 6 0 4656.12 195.32 24 -6 0 4604.02 139.99 24 6 0 4702.35 154.57 24 6 2 1941.36 96.61 -24 -6 2 2085.92 188.15 -24 6 2 1935.06 229.74 -24 6 2 1711.45 139.81 24 6 2 1884.37 194.56 24 -6 2 1753.39 196.15 24 6 -2 1796.32 96.24 24 6 -2 1698.03 163.44 24 -6 -2 1986.45 118.03 24 -6 -2 1800.04 63.37 -24 -6 -2 1794.64 81.16 -24 6 -2 1809.65 100.27 -24 -6 -2 1933.00 101.13 -24 6 -2 2080.01 208.24 24 6 4 936.56 100.87 -24 -6 4 760.57 193.09 24 -6 4 977.33 67.63 -24 6 4 810.42 260.37 24 6 4 629.93 135.15 24 -6 4 955.45 131.82 -24 -6 -4 873.75 88.91 24 6 -4 952.00 80.81 -24 6 -4 694.80 198.04 -24 -6 -4 734.35 221.50 24 6 -4 845.31 167.20 -24 6 -4 660.88 156.25 24 -6 -4 788.87 177.54 -24 -6 6 24.87 25.71 24 -6 6 87.01 69.25 -24 6 6 52.83 55.14 24 6 6 34.20 61.28 24 -6 -6 50.42 72.16 -24 6 -6 46.75 50.72 -24 -6 -6 84.98 49.78 24 -8 0 2485.81 174.24 24 8 0 2111.42 100.93 24 8 0 2365.72 167.70 24 -8 0 2300.67 78.06 -24 8 0 2316.71 109.49 -24 -8 0 2344.11 109.19 -24 -8 0 2674.43 87.83 -24 8 0 2353.54 89.93 24 -8 2 2028.90 163.24 24 8 2 2067.60 194.67 -24 8 2 2086.66 120.64 24 8 2 2020.95 97.24 24 -8 2 1905.57 210.32 -24 8 2 1860.85 86.87 -24 -8 2 2066.53 236.25 24 8 -2 2160.56 97.38 -24 8 -2 1857.50 112.92 24 8 -2 2023.36 134.63 -24 -8 -2 2093.89 105.90 24 -8 -2 2226.12 207.29 -24 -8 -2 2178.22 89.56 -24 8 -2 2175.27 95.76 24 -8 -2 2020.49 91.69 24 8 4 1293.46 108.97 -24 8 4 1147.24 102.73 -24 -8 4 1126.15 253.92 24 -8 4 1212.87 71.56 24 -8 4 1092.58 96.45 24 8 -4 1181.64 59.08 -24 -8 -4 1036.87 147.82 -24 8 -4 1057.26 144.26 24 -8 -4 1292.64 227.06 24 8 -4 1126.32 229.25 -24 -8 -4 983.94 270.11 -24 8 -4 1075.81 259.68 -24 -8 6 1223.95 229.80 24 -8 6 894.81 239.91 -24 8 6 1208.68 98.37 24 8 6 1172.24 108.18 -24 -8 6 1021.22 183.23 24 -8 -6 763.80 257.71 -24 -8 -6 735.55 218.35 -24 8 -6 783.43 287.37 -24 -8 -6 1099.20 249.34 24 10 0 39.87 64.08 -24 10 0 79.93 51.41 -24 -10 0 75.73 38.82 -24 10 0 30.61 27.67 24 10 0 24.09 44.00 24 -10 0 59.22 37.17 24 -10 0 25.23 30.29 -24 -10 0 52.67 21.12 24 10 2 124.89 78.29 24 10 2 90.59 59.29 24 -10 2 220.29 78.01 -24 10 2 285.38 53.16 -24 10 2 321.21 92.55 -24 -10 2 322.38 100.48 24 -10 2 305.20 104.71 -24 -10 -2 100.19 38.04 24 10 -2 348.41 82.81 24 -10 -2 302.08 118.63 24 -10 -2 224.95 43.61 24 10 -2 167.04 64.35 -24 10 -2 201.41 98.22 -24 -10 -2 211.00 68.42 -24 10 -2 107.36 62.24 24 -10 4 310.27 84.13 24 -10 4 259.31 82.43 -24 10 4 195.72 72.42 -24 -10 4 424.54 116.86 -24 10 4 179.81 60.11 24 10 4 470.57 97.60 -24 -10 -4 345.15 71.72 -24 10 -4 261.25 73.49 24 -10 -4 294.29 121.91 -24 10 -4 321.97 90.35 -24 -10 -4 320.52 91.62 24 10 -4 307.13 69.67 24 10 6 1151.61 109.87 24 -10 6 1407.83 120.90 -24 10 6 703.88 227.40 -24 -10 6 1317.13 126.19 -24 -10 6 1240.25 196.55 24 -10 -6 824.35 270.42 -24 -10 -6 959.59 335.61 -24 10 -6 1313.02 182.80 24 10 -6 790.03 236.82 -24 -10 -6 1215.37 100.55 24 12 0 -1.41 44.59 -24 -12 0 12.98 42.59 24 -12 0 59.75 25.44 24 12 0 17.37 43.20 -24 12 0 60.19 37.25 24 -12 0 15.38 17.87 -24 -12 0 49.42 22.58 -24 12 0 27.90 21.02 24 -12 2 2697.56 130.85 24 12 2 2977.56 116.85 -24 12 2 2775.11 91.35 -24 -12 2 2610.40 180.69 24 12 2 3012.08 91.12 -24 12 2 2827.00 147.55 24 -12 2 2937.42 121.95 24 12 -2 2889.09 306.71 -24 -12 -2 2831.31 130.39 -24 12 -2 2699.39 141.38 -24 -12 -2 2949.46 97.84 24 -12 -2 2808.69 127.49 24 12 -2 2978.28 90.57 -24 12 -2 2983.84 133.63 -24 -12 4 319.90 134.82 -24 12 4 205.02 67.61 -24 12 4 189.60 78.37 24 -12 4 246.51 51.38 24 -12 4 353.26 88.93 24 12 4 255.79 94.33 -24 -12 -4 451.07 97.21 -24 12 -4 163.38 92.73 -24 -12 -4 370.37 124.71 24 -12 -4 434.61 123.31 24 12 -4 355.38 82.74 -24 -12 6 815.64 301.82 24 12 6 1193.79 119.40 24 -12 6 1193.93 130.81 -24 12 6 1052.59 119.54 -24 -12 6 1202.09 124.71 24 12 -6 1123.81 178.21 -24 -12 -6 1054.83 109.91 24 -12 -6 1205.80 182.34 -24 12 -6 837.73 324.51 -24 -12 -6 793.63 234.26 24 14 0 6472.09 216.59 24 -14 0 6834.32 142.63 24 14 0 6890.65 178.70 24 -14 0 6766.95 230.00 -24 -14 0 7161.03 180.54 -24 -14 0 6794.64 137.70 -24 14 0 6691.20 153.76 -24 14 0 6936.68 172.48 24 14 2 1726.60 138.04 -24 -14 2 2155.87 169.21 -24 14 2 1735.79 438.54 24 -14 2 2191.52 99.85 24 -14 2 2018.47 219.94 24 14 2 1894.06 177.65 -24 14 2 1915.80 128.92 -24 14 -2 1970.38 193.06 24 14 -2 2043.41 185.28 -24 -14 -2 2109.65 215.72 24 -14 -2 2061.31 143.07 -24 14 -2 2013.88 278.53 -24 -14 -2 2005.43 89.90 24 14 4 4626.83 198.06 -24 -14 4 4498.27 255.03 -24 14 4 4508.48 82.32 24 -14 4 4410.50 145.16 -24 -14 4 4610.14 192.16 -24 14 4 5131.19 170.53 24 -14 4 4406.49 160.67 -24 14 -4 5140.81 269.74 -24 -14 -4 4614.15 168.86 24 -14 -4 4576.94 138.90 24 14 -4 4783.51 122.10 -24 -14 -4 4661.17 125.64 24 -14 6 255.43 98.66 24 14 6 99.90 96.45 24 -14 6 107.90 77.36 -24 -14 6 240.36 85.39 -24 14 6 133.34 61.45 -24 -14 6 89.27 39.91 -24 14 -6 107.81 73.02 24 -14 -6 169.92 49.35 -24 -14 -6 46.06 50.87 -24 -14 -6 59.64 23.47 24 14 -6 133.37 51.38 -24 -16 0 -7.99 62.35 24 -16 0 51.95 57.79 24 16 0 60.31 35.34 24 -16 0 10.22 22.03 -24 16 0 22.55 35.36 24 16 0 97.19 58.24 -24 16 0 41.15 65.99 -24 -16 2 140.39 64.59 24 16 2 141.53 70.96 -24 16 2 35.29 37.39 24 -16 2 201.35 69.27 24 -16 2 120.14 54.41 -24 16 2 128.57 67.12 -24 -16 -2 154.76 66.38 -24 -16 -2 102.51 44.01 -24 16 -2 53.93 89.43 -24 16 -2 102.39 54.62 24 -16 -2 108.99 40.12 24 16 -2 202.90 60.40 24 -16 4 289.27 108.71 -24 -16 4 406.88 146.08 24 -16 4 370.03 163.98 -24 16 4 375.40 103.24 -24 16 4 413.02 112.36 24 16 4 352.87 116.85 -24 -16 4 393.15 141.89 24 -16 -4 440.33 154.62 24 16 -4 530.64 104.37 -24 16 -4 353.59 130.52 -24 -16 -4 429.75 117.23 -24 -16 -4 359.32 135.04 -24 -16 6 683.24 195.65 24 16 6 450.31 205.71 -24 16 6 300.21 210.79 24 -16 6 297.29 187.01 24 -16 6 750.43 116.31 -24 -16 6 275.28 120.22 -24 -16 -6 296.93 139.61 -24 -16 -6 512.99 225.52 24 16 -6 551.23 187.01 -24 16 -6 637.79 197.30 24 -16 -6 452.40 214.87 -24 18 0 -3.45 48.34 24 18 0 29.93 13.86 -24 -18 0 34.10 46.15 24 -18 0 21.98 28.04 24 -18 0 65.33 68.19 -24 18 0 25.78 35.05 24 18 0 -16.49 54.93 -24 -18 2 91.26 57.71 -24 18 2 114.20 82.63 24 -18 2 5.20 39.86 -24 18 2 -33.85 49.65 -24 -18 2 38.74 31.41 24 18 2 2.67 31.05 24 -18 2 75.82 89.94 -24 18 -2 26.13 65.55 24 -18 -2 56.88 52.32 -24 -18 -2 39.62 29.40 -24 -18 -2 75.73 67.22 24 18 -2 -2.39 50.02 -24 18 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99.19 -24 -20 4 492.22 256.29 24 -20 4 1010.25 104.11 24 -20 4 443.41 160.88 -24 -20 4 749.76 119.85 24 20 4 559.68 164.84 -24 20 4 495.22 182.22 -24 20 4 788.41 110.97 -24 20 -4 668.92 211.02 24 20 -4 736.97 268.74 -24 -20 -4 485.37 178.61 24 -20 -4 638.56 180.25 -24 -20 -4 537.49 205.99 24 -20 6 50.08 34.58 -24 20 6 35.72 33.31 24 20 6 63.52 32.52 24 -20 6 -12.00 63.73 24 20 -6 90.30 50.99 -24 -20 -6 84.30 52.49 24 -20 -6 35.81 27.51 24 -22 0 3246.71 129.26 -24 -22 0 2812.57 159.87 -24 -22 0 3173.92 113.02 24 22 0 2897.52 130.84 -24 22 0 2882.35 137.97 -24 22 0 3015.43 116.21 -24 22 2 53.87 41.75 -24 -22 2 36.76 69.53 24 -22 2 -22.09 57.19 24 -22 2 -5.96 33.53 24 22 2 36.04 32.14 -24 -22 2 53.77 51.10 24 22 2 37.89 35.33 -24 22 2 51.44 43.18 24 22 -2 -23.03 57.50 -24 22 -2 64.35 37.24 -24 22 -2 87.43 34.68 -24 -22 -2 49.58 33.13 24 -22 -2 -13.94 63.30 -24 -22 4 -10.36 41.43 24 -22 4 180.60 100.48 -24 -22 4 90.85 40.80 24 -22 4 48.21 50.72 24 22 4 115.53 51.66 -24 22 4 132.68 51.74 24 22 4 2.43 52.60 -24 22 4 52.71 85.18 -24 -22 -4 24.59 43.42 24 -22 -4 41.54 40.07 24 22 -4 75.03 58.76 -24 22 -4 11.44 33.25 24 -22 6 178.03 84.92 24 -22 6 176.23 83.31 -24 -22 -6 51.50 52.93 24 -22 -6 69.71 31.07 24 22 -6 107.95 28.39 24 24 0 62.37 67.15 -24 24 0 42.77 33.16 -24 -24 0 59.88 64.86 -24 -24 0 54.85 26.46 24 -24 0 100.44 57.22 -24 24 0 39.35 54.54 -24 -24 2 603.35 198.31 24 -24 2 561.50 209.25 24 -24 2 516.93 168.11 -24 24 2 473.60 154.72 24 24 2 550.01 156.97 -24 -24 2 525.56 126.21 -24 24 2 651.94 173.42 24 24 2 612.73 159.36 -24 -24 -2 728.39 214.17 -24 24 -2 446.77 180.53 24 24 -2 576.08 186.39 24 -24 -2 509.54 152.44 -24 24 -2 525.17 122.67 -24 -24 4 573.76 138.41 24 24 4 508.77 180.28 -24 24 4 520.46 177.02 24 -24 4 301.08 139.10 -24 -24 4 668.36 80.27 -24 24 4 423.65 160.21 24 -24 4 581.48 84.72 24 24 4 368.18 156.51 -24 24 -4 425.28 122.11 24 24 -4 464.54 180.86 -24 -24 -4 522.32 171.72 24 -24 -4 459.11 195.16 24 -24 6 70.58 51.51 -24 26 0 38.41 39.44 -24 26 0 82.20 58.62 24 -26 0 166.76 83.85 24 26 0 131.01 87.10 -24 -26 0 84.61 36.66 -24 -26 0 150.85 56.20 24 26 2 2281.59 116.31 -24 -26 2 2342.40 202.04 -24 26 2 2298.77 129.22 24 -26 2 1953.71 208.18 24 26 2 1597.30 182.82 -24 -26 2 2042.17 202.09 -24 26 2 1863.14 257.50 -24 26 -2 2217.61 134.34 -24 26 -2 2318.31 157.03 24 26 -2 2549.10 286.09 24 -26 -2 2622.86 183.77 -24 -26 -2 2190.90 151.24 24 26 4 320.24 115.27 -24 26 4 438.21 203.74 -24 -26 4 633.44 225.40 24 26 4 456.77 159.81 -24 -26 4 267.10 106.32 -24 26 4 646.34 146.27 24 -26 4 390.14 220.39 24 -26 4 280.33 159.96 24 26 -4 665.31 279.06 -24 26 -4 525.34 252.86 24 -26 -4 519.45 147.86 -24 -26 -4 516.12 188.75 -24 28 0 30.92 24.32 -24 28 0 63.11 59.78 -24 -28 0 139.06 62.04 -24 -28 0 72.82 53.12 24 -28 0 82.52 63.01 24 28 0 -62.97 58.83 -24 -28 2 540.39 143.14 -24 28 2 439.95 140.27 24 -28 2 275.05 154.03 -24 -28 2 446.15 138.09 24 28 2 310.01 55.80 24 28 2 304.93 96.18 -24 28 2 350.60 82.60 24 28 -2 366.41 118.24 24 -28 -2 301.34 124.81 -24 -28 -2 359.37 122.11 24 -28 4 1359.09 196.75 -24 28 4 1295.84 220.49 24 28 4 983.25 272.17 24 -28 4 1275.82 136.96 -24 -28 4 1242.86 180.59 24 28 4 632.38 265.76 -24 -28 4 1118.04 355.65 -24 28 4 1793.65 217.45 24 -28 -4 1087.89 265.22 24 28 -4 1462.49 259.01 -24 -28 -4 864.63 329.65 -24 28 -4 1406.50 271.96 -24 30 0 187.80 83.23 24 30 0 131.10 53.68 -24 -30 0 160.63 73.04 -24 -30 0 111.80 53.47 -24 30 0 73.43 57.80 24 -30 0 205.28 80.69 -24 -30 2 285.37 86.54 24 -30 2 207.96 118.04 24 30 2 192.38 86.68 -24 30 2 315.68 107.04 -24 30 2 328.94 77.94 -24 -30 2 235.15 110.85 -24 -30 -2 227.95 103.58 24 30 -2 360.69 131.96 -24 30 -2 330.57 119.57 24 -30 -2 240.93 73.85 -24 30 4 262.14 174.61 -24 -30 4 154.75 117.68 24 30 4 794.32 131.43 24 -30 -4 278.31 173.99 -24 32 0 882.06 306.62 -24 -32 0 1364.77 216.49 -24 32 0 1311.67 231.53 24 -32 0 1449.45 231.68 -24 -32 0 1062.07 207.14 24 32 0 1248.90 277.61 -24 32 2 62.32 53.69 -24 32 2 30.57 44.30 24 -32 2 59.26 34.71 -24 -32 2 29.16 36.14 -24 -32 2 15.06 44.74 24 32 2 49.11 45.91 -24 -32 -2 62.67 51.71 24 -32 -2 109.32 54.45 -24 32 -2 90.04 50.83 24 32 -2 135.10 68.79 -24 32 4 76.15 45.66 24 -32 -4 117.81 50.95 -24 -34 0 23.83 28.91 24 34 0 54.32 57.47 24 -34 0 69.22 58.65 -24 34 0 55.18 37.26 -24 34 0 44.94 36.96 -24 34 2 478.30 204.93 -24 -34 2 831.66 144.78 -24 34 2 332.10 207.07 -24 -34 2 890.72 121.58 24 -34 -2 420.22 226.77 -24 36 0 63.09 31.28 -24 -36 2 56.35 44.18 -24 -36 2 27.61 21.35 -25 1 1 322.44 69.09 25 1 1 361.47 93.35 25 -1 1 314.65 94.73 25 -1 1 388.39 109.57 -25 -1 1 350.16 107.89 -25 -1 1 356.58 88.18 25 1 1 451.01 88.46 -25 1 1 372.31 74.06 -25 -1 -1 379.33 112.63 25 1 -1 410.49 107.56 25 1 -1 575.72 127.16 -25 -1 -1 375.48 74.89 25 -1 -1 325.42 63.87 -25 1 -1 416.63 78.23 -25 1 -1 403.38 95.28 25 -1 -1 416.23 109.27 25 -1 3 117.98 44.98 -25 1 3 189.94 102.43 -25 -1 3 104.73 71.81 25 1 3 155.51 48.47 25 -1 3 95.95 64.64 25 1 3 264.41 69.58 25 -1 -3 202.62 91.00 -25 1 -3 93.34 45.05 -25 1 -3 102.39 48.29 25 1 -3 142.39 64.38 -25 -1 -3 210.58 76.69 25 -1 -3 159.08 29.06 25 1 -3 167.72 54.27 -25 -1 -3 146.65 62.32 25 -1 5 1896.28 239.02 -25 1 5 1699.62 231.74 25 1 5 1990.51 132.63 -25 -1 5 1969.33 245.42 25 -1 -5 1816.88 158.12 -25 -1 -5 1994.07 100.45 -25 1 -5 1736.84 103.45 -25 1 -5 1687.08 105.60 25 1 -5 1769.84 192.35 -25 -1 -5 1822.40 102.33 -25 1 7 194.30 109.12 -25 -1 7 195.54 66.78 25 -3 1 2471.15 106.50 -25 -3 1 2713.21 89.28 25 3 1 2346.92 98.72 25 3 1 2483.73 239.47 25 -3 1 2586.49 119.25 -25 3 1 2406.12 126.31 -25 3 1 2743.01 123.15 -25 -3 1 2773.83 157.26 25 3 -1 2815.56 99.00 25 -3 -1 2505.58 120.34 -25 3 -1 2604.79 116.41 -25 -3 -1 2852.79 117.84 25 3 -1 2644.55 118.29 25 -3 -1 2384.11 157.23 -25 -3 -1 2767.76 150.41 -25 3 -1 2642.00 202.22 25 -3 3 369.87 71.18 25 3 3 312.51 77.90 25 -3 3 181.09 90.81 25 3 3 284.10 76.53 -25 -3 3 355.47 109.20 -25 3 3 299.14 99.07 25 -3 -3 278.05 60.90 -25 3 -3 247.59 79.40 -25 3 -3 165.97 75.10 25 -3 -3 284.12 123.61 -25 -3 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22 4 68.59 37.31 -26 -22 -4 57.52 61.76 26 -22 -4 85.28 51.34 -26 22 -4 -11.79 63.79 26 22 -4 -33.99 50.64 26 24 0 2097.13 243.55 -26 24 0 1918.89 275.69 -26 -24 0 2114.40 96.53 26 -24 0 2186.11 134.87 -26 -24 0 1993.92 173.70 -26 24 0 1824.87 127.25 -26 -24 2 95.02 49.34 26 24 2 56.17 39.61 26 -24 2 99.22 53.78 -26 24 2 95.53 69.75 -26 -24 2 145.49 92.98 26 24 2 60.64 47.82 -26 24 2 60.82 50.81 -26 24 -2 88.12 44.74 -26 -24 -2 -35.18 56.28 26 -24 -2 251.07 86.69 -26 24 -2 61.10 38.47 26 24 -2 65.23 57.68 -26 -24 4 1388.97 293.11 26 24 4 1159.83 292.62 26 -24 4 1115.75 275.42 -26 24 4 1193.81 425.44 26 24 4 819.88 349.20 -26 24 4 1203.93 180.75 -26 -24 4 1249.68 203.42 26 -24 4 1616.21 151.09 26 -24 -4 1485.53 142.55 -26 24 -4 1129.89 342.68 -26 -24 -4 860.70 365.73 26 24 -4 1331.49 239.04 -26 26 0 95.99 63.72 -26 -26 0 49.75 35.00 -26 -26 0 51.36 37.86 26 26 0 108.38 75.31 -26 26 0 139.59 107.29 26 -26 0 246.82 94.17 -26 -26 2 144.85 84.07 -26 26 2 157.63 79.99 26 -26 2 429.28 82.31 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1197.90 352.56 26 -30 2 1304.56 279.65 26 30 2 1660.04 155.23 -26 30 2 1456.72 240.29 -26 -30 2 1320.10 175.70 -26 30 2 1494.20 245.60 26 -30 -2 1554.35 128.82 -26 30 -2 1953.17 150.71 26 30 -2 1628.46 327.71 -26 -30 -2 899.94 339.16 26 30 4 17.99 40.09 -26 30 4 -6.36 43.50 -26 -30 4 41.50 28.42 26 -30 -4 90.78 45.99 26 -32 0 305.39 133.72 26 32 0 281.05 129.24 -26 32 0 188.82 93.14 -26 -32 0 220.39 84.49 -26 32 0 226.70 107.52 -26 32 2 296.32 94.55 -26 -32 2 234.38 99.78 -26 -32 2 300.64 123.99 26 -32 -2 323.15 185.39 -26 34 0 3520.53 374.98 -26 -34 2 61.17 27.55 -26 -34 2 71.51 33.45 -26 36 0 75.74 46.62 -27 1 1 1715.21 146.68 27 -1 1 1865.63 85.59 -27 1 1 1740.03 95.79 27 1 1 1749.70 131.29 27 -1 1 1736.32 78.00 -27 -1 1 1883.62 126.33 27 1 1 1826.43 109.27 -27 -1 1 1841.24 76.69 -27 1 -1 1731.40 130.95 27 1 -1 1772.46 194.38 27 1 -1 1887.56 78.34 -27 -1 -1 2202.94 84.74 27 -1 -1 2088.61 163.18 -27 -1 -1 2046.51 198.14 -27 1 -1 1981.34 104.79 27 -1 -1 1992.18 76.91 -27 -1 3 2319.30 192.28 27 -1 3 2199.03 82.48 27 1 3 1957.95 156.28 27 1 3 2274.05 107.20 27 -1 3 2323.41 93.12 -27 1 3 2109.36 234.83 -27 -1 -3 2218.34 99.81 27 -1 -3 2141.23 70.38 -27 1 -3 2129.95 120.77 -27 1 -3 2215.11 89.34 27 1 -3 2222.96 175.80 27 1 -3 2089.00 80.42 27 -1 -3 2367.74 128.70 -27 -1 -3 2100.45 127.20 -27 -1 5 220.34 84.59 -27 1 5 506.42 112.21 27 -1 5 281.76 109.09 27 1 5 313.78 87.16 -27 1 -5 174.51 92.89 27 1 -5 319.18 100.19 -27 -1 -5 197.69 53.30 -27 -1 -5 198.58 89.48 27 -1 -5 159.83 102.67 -27 1 7 77.50 44.48 -27 -1 7 55.24 62.84 -27 3 1 1509.12 88.44 27 3 1 1457.91 138.23 -27 -3 1 1709.20 70.75 27 -3 1 1680.36 93.06 27 3 1 1551.27 228.86 27 -3 1 1551.83 131.94 -27 -3 1 1635.04 120.24 -27 3 1 1876.92 120.77 -27 3 -1 1678.82 174.96 27 -3 -1 1646.21 116.60 -27 -3 -1 1787.28 180.91 27 -3 -1 1583.14 80.88 -27 3 -1 1541.74 93.16 27 3 -1 1696.92 101.48 -27 -3 -1 1665.24 119.29 27 3 -1 1764.31 76.02 -27 3 3 154.27 66.75 -27 -3 3 295.58 98.95 27 3 3 251.94 77.58 27 3 3 182.27 81.38 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11.09 28.34 27 -5 -3 96.07 65.16 -27 5 -3 91.29 60.83 27 5 -3 49.80 41.70 -27 5 5 929.13 195.44 27 -5 5 683.85 283.55 27 5 5 1280.06 131.49 -27 -5 5 842.68 166.38 -27 5 -5 890.58 211.88 -27 -5 -5 755.53 214.05 -27 -5 -5 1050.22 145.92 27 5 -5 920.85 243.80 27 -5 -5 1074.09 191.25 -27 5 7 139.66 42.89 -27 -5 7 59.26 47.15 -27 7 1 154.63 72.41 27 7 1 172.34 68.97 -27 -7 1 110.20 65.86 27 -7 1 227.49 63.23 27 -7 1 107.71 76.60 27 7 1 194.73 73.79 -27 7 1 207.01 58.48 -27 7 -1 238.17 56.72 -27 -7 -1 209.99 74.87 27 -7 -1 234.89 72.95 -27 -7 -1 174.28 60.01 27 7 -1 188.58 81.77 27 -7 -1 166.19 41.33 -27 7 -1 253.28 88.02 27 7 -1 216.72 74.58 27 7 3 415.29 117.89 -27 -7 3 451.53 142.32 27 -7 3 461.26 79.23 -27 7 3 587.08 110.79 27 -7 3 305.58 178.82 27 7 3 390.84 109.18 -27 7 -3 438.93 96.27 -27 -7 -3 386.11 142.42 27 7 -3 411.49 112.80 -27 7 -3 391.94 101.30 27 -7 -3 521.42 164.27 -27 -7 -3 431.45 100.35 27 7 -3 487.04 169.42 27 -7 5 83.42 82.91 -27 7 5 212.29 118.30 27 7 5 114.95 65.99 27 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123.07 30 8 2 1024.30 175.97 30 8 -2 972.78 158.56 -30 -8 -2 1248.15 98.44 30 8 -2 946.57 241.91 -30 -8 -2 1133.08 98.67 -30 8 -2 1044.55 272.25 -30 8 -2 1181.63 170.08 30 -8 -2 1008.37 303.34 30 8 4 137.25 83.68 -30 8 4 153.94 83.62 30 -8 4 238.34 90.88 -30 -8 4 84.42 53.08 30 -8 4 53.25 74.65 30 8 -4 167.56 61.35 30 8 -4 272.02 173.18 -30 8 -4 128.14 50.17 30 -8 -4 140.03 67.41 -30 -8 -4 243.58 85.87 -30 -8 -4 152.13 71.45 -30 -8 6 110.15 69.49 30 -10 0 4135.40 107.27 -30 10 0 4139.05 260.29 30 -10 0 4164.57 131.00 30 10 0 4496.12 153.04 -30 -10 0 4261.24 125.15 30 10 0 4017.05 160.04 -30 10 0 4160.84 110.17 30 -10 2 282.12 47.04 30 -10 2 146.16 71.57 -30 -10 2 193.37 67.76 -30 10 2 180.81 83.29 30 10 2 234.14 77.98 30 10 2 111.00 69.30 -30 10 2 221.89 93.28 30 10 -2 230.80 76.20 30 -10 -2 189.46 78.50 -30 10 -2 209.37 86.05 -30 -10 -2 82.73 37.36 30 10 -2 278.53 64.73 -30 -10 -2 130.80 38.21 -30 10 -2 212.84 96.37 30 -10 4 356.30 142.74 30 -10 4 408.09 194.69 -30 10 4 730.34 116.05 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425.56 238.76 -30 24 0 575.68 247.68 30 -24 0 584.38 295.41 30 24 0 525.54 232.35 30 -24 2 44.12 61.05 -30 -24 2 52.27 44.25 30 24 2 198.02 65.04 -30 -24 2 31.71 60.78 -30 24 2 107.18 62.56 -30 24 2 54.20 52.28 30 -24 -2 74.94 47.83 -30 -24 -2 142.19 53.85 -30 24 -2 127.93 49.02 30 24 -2 133.16 72.75 -30 -24 4 83.23 36.71 30 24 4 66.50 36.82 -30 -26 0 124.04 92.88 30 26 0 243.90 96.93 -30 -26 0 223.07 95.32 -30 26 0 127.37 105.88 -30 26 0 274.41 75.28 30 -26 0 129.75 72.86 -30 -26 2 18.33 44.11 -30 -26 2 90.12 59.67 -30 26 2 62.07 37.36 -30 26 2 27.69 62.96 30 -26 2 37.42 50.99 30 26 -2 -9.53 55.00 30 -26 -2 76.84 59.15 -30 26 -2 61.27 53.59 -30 28 0 107.16 64.87 -30 28 0 84.77 61.97 -30 -28 2 241.84 65.19 -30 28 2 -18.31 39.32 -30 30 0 35.07 43.41 31 1 1 1862.37 82.89 31 -1 1 1688.62 135.65 -31 -1 1 2004.96 232.60 31 1 1 1889.69 128.03 31 -1 1 1579.76 187.54 -31 1 1 1816.49 159.10 31 1 -1 1779.60 124.10 31 -1 -1 1738.04 96.40 -31 -1 -1 2099.95 91.22 -31 1 -1 1865.71 90.44 31 1 -1 1917.28 68.02 31 -1 -1 1904.07 163.10 -31 1 -1 1822.81 119.36 -31 -1 -1 1684.96 252.32 31 -1 3 404.40 89.58 31 -1 3 273.71 124.74 31 1 3 350.86 159.66 -31 1 3 439.21 126.31 31 1 3 275.07 106.41 -31 -1 3 353.22 121.05 -31 -1 -3 436.57 142.45 -31 1 -3 310.03 147.89 -31 1 -3 367.80 118.73 -31 -1 -3 364.86 136.25 31 -1 -3 422.92 130.35 31 1 -3 372.32 158.78 31 1 5 112.34 61.67 31 -1 5 109.86 62.27 -31 -1 5 118.31 82.23 -31 1 5 89.12 65.65 -31 1 -5 88.85 49.50 31 1 -5 74.71 47.28 -31 -1 -5 39.65 29.82 31 -1 -5 113.89 59.39 31 -3 1 374.36 107.74 31 -3 1 465.57 122.05 31 3 1 474.21 171.16 -31 -3 1 519.57 128.65 31 3 1 725.49 81.90 -31 3 1 465.75 161.89 31 3 -1 523.51 198.19 -31 -3 -1 495.89 183.77 31 -3 -1 414.97 157.54 31 3 -1 447.14 101.71 31 -3 -1 464.83 190.95 -31 3 -1 639.59 145.60 -31 3 -1 527.19 148.25 -31 -3 -1 320.89 121.83 31 3 3 116.69 95.99 31 3 3 61.03 36.49 31 -3 3 86.07 61.19 -31 3 3 74.12 63.21 31 -3 3 116.01 83.05 -31 -3 3 175.05 65.99 31 -3 -3 119.94 78.13 -31 3 -3 108.85 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-38 -4 -2 133.37 64.24 -38 4 -2 71.82 64.01 -38 6 0 -1.23 45.38 38 6 0 36.68 38.81 38 -6 0 4.35 36.64 38 6 0 29.08 37.30 38 -6 2 40.83 30.94 38 6 2 24.66 32.44 -38 6 -2 18.39 33.50 38 8 0 233.97 127.58 38 8 0 201.52 152.02 -38 8 0 477.54 154.64 38 -8 2 60.49 48.34 -38 8 -2 29.55 33.78 -38 8 -2 -4.37 38.54 38 10 0 198.99 95.77 38 10 0 183.87 94.25 -38 10 -2 188.43 128.03 -38 10 -2 195.20 99.03 38 12 0 729.84 188.38 38 12 0 558.63 236.76 -38 12 -2 92.27 46.43 38 14 0 -0.12 30.68 39 1 1 148.01 85.85 39 -1 1 250.62 98.85 39 3 1 39.19 27.85 39 3 1 72.17 53.62 39 5 1 2.61 16.21 39 5 1 108.49 64.47 39 7 1 110.16 37.39 39 7 1 158.79 61.07 39 9 1 84.90 54.60 ; _shelx_hkl_checksum 81994 #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 955408'