data_baran584_sq _audit_creation_date 2016-06-17 _audit_creation_method ; Olex2 1.2-beta (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C19 H22 O5' _chemical_formula_sum 'C19 H22 O5' _chemical_formula_weight 330.36 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'trigonal' _space_group_IT_number 144 _space_group_name_H-M_alt 'P 31' _space_group_name_Hall 'P 31' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' _cell_length_a 15.2396(7) _cell_length_b 15.2396(7) _cell_length_c 6.5378(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1314.95(15) _cell_formula_units_Z 3 _cell_measurement_reflns_used 4266 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.06 _cell_measurement_theta_min 3.35 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.740 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.6037 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1211 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.8014. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_unetI/netI 0.0583 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 12068 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.055 _diffrn_reflns_theta_min 3.349 _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker Platinum135 CCD' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'Fixed Chi Three-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker D8 Pt-135' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'Multilayer Mirrors' _diffrn_radiation_probe X-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'Micro Focus Rotating Anode' _diffrn_source_target Mo _diffrn_source_type 'Bruker FR-591' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.977 _reflns_Friedel_fraction_full 0.989 _reflns_Friedel_fraction_max 0.977 _reflns_number_gt 2805 _reflns_number_total 3290 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _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_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.37A (Bruker, 2016)' _computing_data_collection 'APEX3 v2016.1-0 (Bruker, 2016)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.361 _refine_diff_density_min -0.182 _refine_diff_density_rms 0.036 _refine_ls_abs_structure_details ; Flack x determined using 1174 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.08(17) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 220 _refine_ls_number_reflns 3290 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0387 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.0853 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C3(H3), C4(H4), C8(H8) 2.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B) 2.c Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11) 2.d Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 O1 O 0.59087(15) 0.87806(16) 0.5749(3) 0.0213(5) Uani 1 1 d . . . . . O2 O 0.66084(17) 0.87973(17) 0.1732(3) 0.0232(5) Uani 1 1 d . . . . . O3 O 0.49856(19) 0.77009(19) 0.1349(4) 0.0320(6) Uani 1 1 d . . . . . O4 O 0.89094(17) 0.86298(18) 0.5421(4) 0.0276(6) Uani 1 1 d . . . . . O5 O 0.71344(18) 0.75745(18) 0.8648(3) 0.0247(5) Uani 1 1 d . . . . . C1 C 0.5682(2) 0.7835(2) 0.4762(5) 0.0201(7) Uani 1 1 d . . . . . C2 C 0.4690(2) 0.6931(3) 0.5435(5) 0.0254(7) Uani 1 1 d . . . . . H2A H 0.4159 0.6777 0.4397 0.030 Uiso 1 1 calc R . . . . H2B H 0.4468 0.7081 0.6746 0.030 Uiso 1 1 calc R . . . . C3 C 0.4850(3) 0.6013(3) 0.5697(5) 0.0259(8) Uani 1 1 d . . . . . H3 H 0.4182 0.5377 0.5852 0.031 Uiso 1 1 calc R . . . . C4 C 0.5490(3) 0.6210(3) 0.7642(5) 0.0240(7) Uani 1 1 d . . . . . H4 H 0.5115 0.6303 0.8796 0.029 Uiso 1 1 calc R . . . . C5 C 0.6470(2) 0.7202(2) 0.7357(4) 0.0197(7) Uani 1 1 d . . . . . C6 C 0.6582(2) 0.7671(2) 0.5237(4) 0.0174(6) Uani 1 1 d . . . . . C7 C 0.7427(2) 0.8778(2) 0.5065(4) 0.0172(7) Uani 1 1 d . . . . . C8 C 0.6960(2) 0.9267(2) 0.6394(5) 0.0169(6) Uani 1 1 d . . . . . H8 H 0.6950 0.9024 0.7819 0.020 Uiso 1 1 calc R . . . . C9 C 0.7518(2) 1.0417(2) 0.6519(5) 0.0203(7) Uani 1 1 d . . . . . C10 C 0.8601(3) 1.0715(3) 0.6992(5) 0.0228(7) Uani 1 1 d . . . . . H10 H 0.9028 1.1382 0.7497 0.027 Uiso 1 1 calc R . . . . C11 C 0.9017(2) 1.0123(3) 0.6765(5) 0.0234(7) Uani 1 1 d . . . . . H11 H 0.9686 1.0368 0.7257 0.028 Uiso 1 1 calc R . . . . C12 C 0.8494(2) 0.9115(2) 0.5797(5) 0.0198(7) Uani 1 1 d . . . . . C13 C 0.5717(2) 0.8081(2) 0.2480(5) 0.0214(7) Uani 1 1 d . . . . . C14 C 0.5418(3) 0.5930(3) 0.3842(5) 0.0236(7) Uani 1 1 d . . . . . H14A H 0.5059 0.5920 0.2572 0.028 Uiso 1 1 calc R . . . . H14B H 0.5433 0.5289 0.3917 0.028 Uiso 1 1 calc R . . . . C15 C 0.6519(2) 0.6839(2) 0.3779(5) 0.0206(7) Uani 1 1 d . . . . . H15A H 0.7000 0.6619 0.4222 0.025 Uiso 1 1 calc R . . . . H15B H 0.6697 0.7107 0.2368 0.025 Uiso 1 1 calc R . . . . C16 C 0.5700(3) 0.5362(3) 0.8253(5) 0.0338(9) Uani 1 1 d . . . . . H16A H 0.5056 0.4732 0.8456 0.051 Uiso 1 1 calc GR . . . . H16B H 0.6091 0.5547 0.9527 0.051 Uiso 1 1 calc GR . . . . H16C H 0.6087 0.5265 0.7167 0.051 Uiso 1 1 calc GR . . . . C17 C 0.7550(2) 0.9060(3) 0.2783(4) 0.0200(7) Uani 1 1 d . . . . . H17A H 0.8014 0.9800 0.2653 0.024 Uiso 1 1 calc R . . . . H17B H 0.7871 0.8716 0.2089 0.024 Uiso 1 1 calc R . . . . C18 C 0.7463(3) 1.0978(3) 0.4603(5) 0.0296(8) Uani 1 1 d . . . . . H18A H 0.7856 1.0906 0.3495 0.044 Uiso 1 1 calc GR . . . . H18B H 0.7744 1.1698 0.4922 0.044 Uiso 1 1 calc GR . . . . H18C H 0.6756 1.0687 0.4174 0.044 Uiso 1 1 calc GR . . . . C19 C 0.7097(3) 1.0733(3) 0.8336(5) 0.0270(8) Uani 1 1 d . . . . . H19A H 0.6398 1.0559 0.8046 0.041 Uiso 1 1 calc GR . . . . H19B H 0.7514 1.1465 0.8552 0.041 Uiso 1 1 calc GR . . . . H19C H 0.7111 1.0375 0.9570 0.041 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0149(11) 0.0221(12) 0.0250(12) -0.0057(9) -0.0024(9) 0.0078(10) O2 0.0244(13) 0.0285(13) 0.0154(11) 0.0010(9) -0.0036(9) 0.0124(11) O3 0.0290(14) 0.0337(15) 0.0322(13) -0.0040(11) -0.0138(11) 0.0149(12) O4 0.0192(12) 0.0316(14) 0.0341(14) 0.0005(11) 0.0004(10) 0.0143(11) O5 0.0291(13) 0.0283(13) 0.0173(11) -0.0003(10) -0.0029(10) 0.0149(11) C1 0.0193(17) 0.0207(17) 0.0189(15) -0.0034(13) -0.0029(13) 0.0091(14) C2 0.0127(16) 0.0323(19) 0.0262(17) -0.0033(15) -0.0002(14) 0.0076(15) C3 0.0213(18) 0.0246(19) 0.0242(17) -0.0014(14) 0.0051(14) 0.0057(15) C4 0.0273(18) 0.0242(19) 0.0174(16) 0.0012(14) 0.0071(13) 0.0104(16) C5 0.0239(17) 0.0225(18) 0.0147(15) -0.0021(13) 0.0027(13) 0.0131(15) C6 0.0187(16) 0.0195(17) 0.0149(15) 0.0003(12) 0.0003(12) 0.0101(14) C7 0.0161(16) 0.0189(16) 0.0154(15) 0.0007(12) 0.0007(12) 0.0077(14) C8 0.0124(15) 0.0206(17) 0.0148(14) 0.0008(12) 0.0011(12) 0.0061(13) C9 0.0209(17) 0.0204(17) 0.0165(15) -0.0027(13) -0.0018(13) 0.0080(15) C10 0.0208(17) 0.0227(18) 0.0187(16) -0.0001(13) -0.0016(13) 0.0063(15) C11 0.0142(16) 0.0266(18) 0.0213(16) -0.0013(14) -0.0038(13) 0.0042(14) C12 0.0168(17) 0.0238(17) 0.0171(15) 0.0040(13) 0.0010(12) 0.0089(14) C13 0.0211(18) 0.0232(18) 0.0240(18) -0.0047(14) -0.0060(14) 0.0142(15) C14 0.0266(19) 0.0216(18) 0.0189(17) -0.0029(13) -0.0006(14) 0.0092(15) C15 0.0237(17) 0.0230(17) 0.0138(15) -0.0026(13) 0.0015(13) 0.0107(14) C16 0.043(2) 0.025(2) 0.0287(19) 0.0036(15) 0.0003(16) 0.0131(18) C17 0.0169(17) 0.0267(18) 0.0150(15) 0.0002(13) -0.0005(12) 0.0099(14) C18 0.038(2) 0.0247(19) 0.0263(19) 0.0013(15) -0.0036(16) 0.0161(17) C19 0.030(2) 0.0216(18) 0.0273(19) -0.0048(14) 0.0008(15) 0.0110(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.454(4) . ? O1 C8 1.451(4) . ? O2 C13 1.339(4) . ? O2 C17 1.454(4) . ? O3 C13 1.216(4) . ? O4 C12 1.214(4) . ? O5 C5 1.218(4) . ? C1 C2 1.515(4) . ? C1 C6 1.545(4) . ? C1 C13 1.533(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.544(5) . ? C3 H3 1.0000 . ? C3 C4 1.538(5) . ? C3 C14 1.532(4) . ? C4 H4 1.0000 . ? C4 C5 1.514(5) . ? C4 C16 1.530(5) . ? C5 C6 1.529(4) . ? C6 C7 1.531(4) . ? C6 C15 1.550(4) . ? C7 C8 1.532(4) . ? C7 C12 1.518(4) . ? C7 C17 1.538(4) . ? C8 H8 1.0000 . ? C8 C9 1.521(4) . ? C9 C10 1.509(5) . ? C9 C18 1.542(5) . ? C9 C19 1.537(4) . ? C10 H10 0.9500 . ? C10 C11 1.347(5) . ? C11 H11 0.9500 . ? C11 C12 1.473(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.553(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C8 O1 C1 106.9(2) . . ? C13 O2 C17 120.7(2) . . ? O1 C1 C2 114.1(3) . . ? O1 C1 C6 106.3(2) . . ? O1 C1 C13 103.2(2) . . ? C2 C1 C6 110.9(3) . . ? C2 C1 C13 113.7(3) . . ? C13 C1 C6 108.0(3) . . ? C1 C2 H2A 110.0 . . ? C1 C2 H2B 110.0 . . ? C1 C2 C3 108.6(3) . . ? H2A C2 H2B 108.4 . . ? C3 C2 H2A 110.0 . . ? C3 C2 H2B 110.0 . . ? C2 C3 H3 110.1 . . ? C4 C3 C2 106.7(3) . . ? C4 C3 H3 110.1 . . ? C14 C3 C2 109.8(3) . . ? C14 C3 H3 110.1 . . ? C14 C3 C4 109.9(3) . . ? C3 C4 H4 107.4 . . ? C5 C4 C3 107.8(3) . . ? C5 C4 H4 107.4 . . ? C5 C4 C16 110.9(3) . . ? C16 C4 C3 115.5(3) . . ? C16 C4 H4 107.4 . . ? O5 C5 C4 123.7(3) . . ? O5 C5 C6 122.5(3) . . ? C4 C5 C6 113.7(3) . . ? C1 C6 C15 108.2(2) . . ? C5 C6 C1 110.9(3) . . ? C5 C6 C7 114.7(2) . . ? C5 C6 C15 103.2(2) . . ? C7 C6 C1 97.6(2) . . ? C7 C6 C15 122.0(3) . . ? C6 C7 C8 98.9(2) . . ? C6 C7 C17 107.3(2) . . ? C8 C7 C17 115.8(3) . . ? C12 C7 C6 121.2(3) . . ? C12 C7 C8 109.7(3) . . ? C12 C7 C17 104.6(3) . . ? O1 C8 C7 104.4(2) . . ? O1 C8 H8 105.8 . . ? O1 C8 C9 116.3(3) . . ? C7 C8 H8 105.8 . . ? C9 C8 C7 117.6(3) . . ? C9 C8 H8 105.8 . . ? C8 C9 C18 116.2(3) . . ? C8 C9 C19 108.8(3) . . ? C10 C9 C8 104.8(3) . . ? C10 C9 C18 110.7(3) . . ? C10 C9 C19 108.2(3) . . ? C19 C9 C18 108.0(3) . . ? C9 C10 H10 117.0 . . ? C11 C10 C9 125.9(3) . . ? C11 C10 H10 117.0 . . ? C10 C11 H11 118.1 . . ? C10 C11 C12 123.8(3) . . ? C12 C11 H11 118.1 . . ? O4 C12 C7 121.8(3) . . ? O4 C12 C11 123.1(3) . . ? C11 C12 C7 114.6(3) . . ? O2 C13 C1 116.9(3) . . ? O3 C13 O2 118.7(3) . . ? O3 C13 C1 124.3(3) . . ? C3 C14 H14A 109.5 . . ? C3 C14 H14B 109.5 . . ? C3 C14 C15 110.5(3) . . ? H14A C14 H14B 108.1 . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? C6 C15 C14 108.1(3) . . ? C6 C15 H15A 110.1 . . ? C6 C15 H15B 110.1 . . ? C14 C15 H15A 110.1 . . ? C14 C15 H15B 110.1 . . ? H15A C15 H15B 108.4 . . ? C4 C16 H16A 109.5 . . ? C4 C16 H16B 109.5 . . ? C4 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O2 C17 C7 114.6(3) . . ? O2 C17 H17A 108.6 . . ? O2 C17 H17B 108.6 . . ? C7 C17 H17A 108.6 . . ? C7 C17 H17B 108.6 . . ? H17A C17 H17B 107.6 . . ? C9 C18 H18A 109.5 . . ? C9 C18 H18B 109.5 . . ? C9 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C9 C19 H19A 109.5 . . ? C9 C19 H19B 109.5 . . ? C9 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -138.8(3) . . . . ? O1 C1 C6 C5 82.0(3) . . . . ? O1 C1 C6 C7 -38.1(3) . . . . ? O1 C1 C6 C15 -165.4(2) . . . . ? O1 C1 C13 O2 63.3(3) . . . . ? O1 C1 C13 O3 -113.5(3) . . . . ? O1 C8 C9 C10 -174.1(2) . . . . ? O1 C8 C9 C18 -51.6(4) . . . . ? O1 C8 C9 C19 70.4(3) . . . . ? O5 C5 C6 C1 -126.7(3) . . . . ? O5 C5 C6 C7 -17.4(4) . . . . ? O5 C5 C6 C15 117.7(3) . . . . ? C1 O1 C8 C7 20.5(3) . . . . ? C1 O1 C8 C9 151.9(3) . . . . ? C1 C2 C3 C4 72.3(3) . . . . ? C1 C2 C3 C14 -46.8(4) . . . . ? C1 C6 C7 C8 48.3(2) . . . . ? C1 C6 C7 C12 167.8(3) . . . . ? C1 C6 C7 C17 -72.4(3) . . . . ? C1 C6 C15 C14 -48.5(3) . . . . ? C2 C1 C6 C5 -42.5(3) . . . . ? C2 C1 C6 C7 -162.6(3) . . . . ? C2 C1 C6 C15 70.0(3) . . . . ? C2 C1 C13 O2 -172.6(3) . . . . ? C2 C1 C13 O3 10.6(5) . . . . ? C2 C3 C4 C5 -58.1(3) . . . . ? C2 C3 C4 C16 177.2(3) . . . . ? C2 C3 C14 C15 67.3(4) . . . . ? C3 C4 C5 O5 179.0(3) . . . . ? C3 C4 C5 C6 -4.4(4) . . . . ? C3 C14 C15 C6 -15.7(4) . . . . ? C4 C3 C14 C15 -49.7(4) . . . . ? C4 C5 C6 C1 56.7(3) . . . . ? C4 C5 C6 C7 166.1(3) . . . . ? C4 C5 C6 C15 -58.9(3) . . . . ? C5 C6 C7 C8 -68.9(3) . . . . ? C5 C6 C7 C12 50.6(4) . . . . ? C5 C6 C7 C17 170.4(3) . . . . ? C5 C6 C15 C14 69.1(3) . . . . ? C6 C1 C2 C3 -18.8(3) . . . . ? C6 C1 C13 O2 -49.0(4) . . . . ? C6 C1 C13 O3 134.2(3) . . . . ? C6 C7 C8 O1 -44.3(3) . . . . ? C6 C7 C8 C9 -174.8(3) . . . . ? C6 C7 C12 O4 44.1(4) . . . . ? C6 C7 C12 C11 -142.8(3) . . . . ? C6 C7 C17 O2 49.6(3) . . . . ? C7 C6 C15 C14 -160.2(3) . . . . ? C7 C8 C9 C10 -49.2(3) . . . . ? C7 C8 C9 C18 73.2(4) . . . . ? C7 C8 C9 C19 -164.7(3) . . . . ? C8 O1 C1 C2 133.9(3) . . . . ? C8 O1 C1 C6 11.4(3) . . . . ? C8 O1 C1 C13 -102.2(3) . . . . ? C8 C7 C12 O4 158.3(3) . . . . ? C8 C7 C12 C11 -28.7(4) . . . . ? C8 C7 C17 O2 -59.7(4) . . . . ? C8 C9 C10 C11 16.8(4) . . . . ? C9 C10 C11 C12 6.9(5) . . . . ? C10 C11 C12 O4 172.6(3) . . . . ? C10 C11 C12 C7 -0.3(5) . . . . ? C12 C7 C8 O1 -172.0(2) . . . . ? C12 C7 C8 C9 57.4(3) . . . . ? C12 C7 C17 O2 179.5(3) . . . . ? C13 O2 C17 C7 -21.6(4) . . . . ? C13 C1 C2 C3 103.2(3) . . . . ? C13 C1 C6 C5 -167.8(2) . . . . ? C13 C1 C6 C7 72.1(3) . . . . ? C13 C1 C6 C15 -55.2(3) . . . . ? C14 C3 C4 C5 60.9(4) . . . . ? C14 C3 C4 C16 -63.8(4) . . . . ? C15 C6 C7 C8 165.3(3) . . . . ? C15 C6 C7 C12 -75.1(4) . . . . ? C15 C6 C7 C17 44.6(4) . . . . ? C16 C4 C5 O5 -53.5(4) . . . . ? C16 C4 C5 C6 123.0(3) . . . . ? C17 O2 C13 O3 -161.7(3) . . . . ? C17 O2 C13 C1 21.3(4) . . . . ? C17 C7 C8 O1 70.0(3) . . . . ? C17 C7 C8 C9 -60.6(4) . . . . ? C17 C7 C12 O4 -76.9(4) . . . . ? C17 C7 C12 C11 96.1(3) . . . . ? C18 C9 C10 C11 -109.1(4) . . . . ? C19 C9 C10 C11 132.7(3) . . . . ? _shelx_res_file ; baran584_sq.res created by SHELXL-2014/7 TITL Baran584_a.res in P3(1) REM Old TITL Baran584 in P3(1) REM SHELXT solution in P3(1) REM R1 0.098, Rweak 0.035, Alpha 0.010, Orientation as input REM Flack x = 0.095 ( 0.156 ) from Parsons' quotients REM Formula found by SHELXT: C19 O5 CELL 1.54178 15.2396 15.2396 6.5378 90 90 120 ZERR 3 0.0007 0.0007 0.0004 0 0 0 LATT -1 SYMM -Y,+X-Y,0.333+Z SYMM +Y-X,-X,0.667+Z SFAC C H O UNIT 57 66 15 L.S. 25 0 15 PLAN 5 TEMP -173.15 BOND $H MORE -1 CONF ABIN fmap 2 acta REM REM REM WGHT 0.036400 FVAR 0.32786 O1 3 0.590873 0.878058 0.574949 11.00000 0.01487 0.02205 = 0.02501 -0.00573 -0.00236 0.00778 O2 3 0.660842 0.879728 0.173228 11.00000 0.02445 0.02848 = 0.01545 0.00103 -0.00358 0.01242 O3 3 0.498564 0.770091 0.134872 11.00000 0.02902 0.03367 = 0.03224 -0.00403 -0.01382 0.01490 O4 3 0.890938 0.862982 0.542140 11.00000 0.01918 0.03164 = 0.03409 0.00047 0.00037 0.01433 O5 3 0.713437 0.757446 0.864789 11.00000 0.02913 0.02828 = 0.01729 -0.00026 -0.00294 0.01490 C1 1 0.568157 0.783532 0.476237 11.00000 0.01933 0.02073 = 0.01888 -0.00337 -0.00292 0.00906 C2 1 0.468990 0.693065 0.543526 11.00000 0.01273 0.03229 = 0.02624 -0.00331 -0.00017 0.00756 AFIX 23 H2A 2 0.415920 0.677678 0.439711 11.00000 -1.20000 H2B 2 0.446770 0.708144 0.674641 11.00000 -1.20000 AFIX 0 C3 1 0.484999 0.601305 0.569664 11.00000 0.02129 0.02456 = 0.02422 -0.00142 0.00510 0.00573 AFIX 13 H3 2 0.418190 0.537671 0.585209 11.00000 -1.20000 AFIX 0 C4 1 0.549034 0.620994 0.764164 11.00000 0.02731 0.02417 = 0.01736 0.00116 0.00709 0.01043 AFIX 13 H4 2 0.511455 0.630350 0.879647 11.00000 -1.20000 AFIX 0 C5 1 0.647019 0.720249 0.735734 11.00000 0.02387 0.02246 = 0.01469 -0.00208 0.00270 0.01312 C6 1 0.658249 0.767118 0.523713 11.00000 0.01870 0.01946 = 0.01487 0.00026 0.00031 0.01006 C7 1 0.742680 0.877823 0.506474 11.00000 0.01607 0.01885 = 0.01539 0.00068 0.00069 0.00767 C8 1 0.695989 0.926690 0.639400 11.00000 0.01243 0.02057 = 0.01477 0.00085 0.00111 0.00613 AFIX 13 H8 2 0.695005 0.902383 0.781913 11.00000 -1.20000 AFIX 0 C9 1 0.751767 1.041741 0.651924 11.00000 0.02091 0.02041 = 0.01655 -0.00275 -0.00180 0.00798 C10 1 0.860064 1.071545 0.699247 11.00000 0.02081 0.02271 = 0.01866 -0.00013 -0.00155 0.00629 AFIX 43 H10 2 0.902775 1.138172 0.749688 11.00000 -1.20000 AFIX 0 C11 1 0.901670 1.012252 0.676460 11.00000 0.01421 0.02664 = 0.02126 -0.00129 -0.00381 0.00418 AFIX 43 H11 2 0.968619 1.036848 0.725662 11.00000 -1.20000 AFIX 0 C12 1 0.849410 0.911465 0.579673 11.00000 0.01682 0.02383 = 0.01715 0.00403 0.00101 0.00886 C13 1 0.571684 0.808099 0.247990 11.00000 0.02114 0.02322 = 0.02405 -0.00473 -0.00597 0.01417 C14 1 0.541831 0.593041 0.384167 11.00000 0.02655 0.02157 = 0.01886 -0.00290 -0.00061 0.00917 AFIX 23 H14A 2 0.505914 0.591982 0.257198 11.00000 -1.20000 H14B 2 0.543266 0.528888 0.391691 11.00000 -1.20000 AFIX 0 C15 1 0.651914 0.683900 0.377901 11.00000 0.02372 0.02299 = 0.01385 -0.00264 0.00150 0.01074 AFIX 23 H15A 2 0.700035 0.661898 0.422232 11.00000 -1.20000 H15B 2 0.669701 0.710685 0.236828 11.00000 -1.20000 AFIX 0 C16 1 0.569980 0.536242 0.825271 11.00000 0.04294 0.02465 = 0.02874 0.00360 0.00029 0.01308 AFIX 137 H16A 2 0.505595 0.473225 0.845596 11.00000 -1.50000 H16B 2 0.609100 0.554696 0.952652 11.00000 -1.50000 H16C 2 0.608657 0.526534 0.716695 11.00000 -1.50000 AFIX 0 C17 1 0.754951 0.906049 0.278278 11.00000 0.01685 0.02675 = 0.01498 0.00016 -0.00047 0.00994 AFIX 23 H17A 2 0.801438 0.979970 0.265280 11.00000 -1.20000 H17B 2 0.787141 0.871577 0.208893 11.00000 -1.20000 AFIX 0 C18 1 0.746343 1.097829 0.460315 11.00000 0.03817 0.02470 = 0.02625 0.00128 -0.00360 0.01606 AFIX 137 H18A 2 0.785616 1.090630 0.349540 11.00000 -1.50000 H18B 2 0.774403 1.169804 0.492197 11.00000 -1.50000 H18C 2 0.675562 1.068700 0.417422 11.00000 -1.50000 AFIX 0 C19 1 0.709698 1.073255 0.833636 11.00000 0.02984 0.02162 = 0.02726 -0.00483 0.00077 0.01104 AFIX 137 H19A 2 0.639753 1.055906 0.804577 11.00000 -1.50000 H19B 2 0.751379 1.146501 0.855239 11.00000 -1.50000 H19C 2 0.711131 1.037456 0.956989 11.00000 -1.50000 AFIX 0 HKLF 4 REM Baran584_a.res in P3(1) REM R1 = 0.0387 for 2805 Fo > 4sig(Fo) and 0.0496 for all 3290 data REM 220 parameters refined using 1 restraints END WGHT 0.0364 0.0000 REM Highest difference peak 0.361, deepest hole -0.182, 1-sigma level 0.036 Q1 1 0.8670 1.0190 0.8617 11.00000 0.05 0.36 Q2 1 0.8832 0.8426 0.6979 11.00000 0.05 0.15 Q3 1 0.5821 0.8613 0.8748 11.00000 0.05 0.15 Q4 1 0.8977 1.1574 0.3094 11.00000 0.05 0.14 Q5 1 0.5644 0.9179 0.4637 11.00000 0.05 0.14 ; _shelx_res_checksum 939 _shelx_hkl_file ; 1 0 0 430.38 22.23 1 0 0 426.50 22.19 0 -1 0 437.76 22.21 -1 1 0 438.47 22.20 -1 1 0 392.92 22.19 0 -1 0 410.26 22.20 -1 0 0 462.82 22.24 0 1 0 454.73 22.21 1 -1 0 426.78 22.19 1 -1 0 458.56 22.21 1 -2 0 72.33 4.03 1 -2 0 69.77 4.09 1 1 0 75.66 4.19 1 1 0 76.48 4.08 -2 1 0 77.42 4.16 -1 -1 0 80.45 4.21 -1 -1 0 77.36 4.14 -1 2 0 68.69 4.07 2 -1 0 77.02 4.10 2 -1 0 78.77 4.10 -2 2 0 983.34 48.03 -2 2 0 903.82 48.03 2 0 0 957.68 48.04 2 0 0 926.18 48.11 0 -2 0 936.55 48.07 0 -2 0 993.97 48.09 0 2 0 957.31 48.06 0 2 0 857.85 48.05 2 -2 0 871.04 48.00 2 -2 0 943.95 48.05 -2 0 0 1000.00 48.13 2 -3 0 98.55 5.97 2 -3 0 105.62 5.80 1 2 0 101.44 6.01 -3 1 0 116.03 6.03 1 2 0 113.58 5.93 2 -3 0 110.82 6.00 2 -3 0 110.23 5.93 -1 -2 0 108.36 5.95 3 -1 0 111.43 5.94 3 -1 0 107.09 5.94 -1 -2 0 113.32 6.07 2 1 0 301.50 17.35 -3 2 0 346.96 17.29 1 -3 0 344.97 17.24 2 1 0 324.29 17.22 1 -3 0 332.75 17.31 -3 2 0 322.27 17.23 -1 3 0 346.70 17.30 3 -2 0 336.10 17.26 -2 -1 0 347.64 17.36 3 -2 0 325.27 17.22 -3 3 0 64.98 3.67 3 0 0 65.93 4.06 -3 3 0 59.24 3.80 3 0 0 67.67 3.88 0 -3 0 63.33 3.86 0 -3 0 68.68 4.07 -3 3 0 69.83 3.89 -3 0 0 65.03 3.54 -3 0 0 69.78 4.07 3 -3 0 64.68 3.83 3 -3 0 73.51 4.04 0 3 0 59.15 3.98 0 3 0 69.59 3.93 1 3 0 76.24 4.38 -4 1 0 76.54 4.59 3 -4 0 64.65 4.39 3 -4 0 76.79 4.51 3 -4 0 72.29 4.44 -4 1 0 75.91 4.28 1 3 0 65.37 4.50 3 -4 0 73.15 4.12 -4 1 0 72.22 3.91 4 -1 0 78.57 4.39 4 -1 0 71.75 4.44 -3 4 0 75.35 4.08 -1 -3 0 69.18 4.32 2 2 0 40.73 2.87 -4 2 0 34.34 2.30 -4 2 0 31.92 1.95 -4 2 0 30.57 2.40 -4 2 0 34.96 2.70 2 -4 0 29.99 2.47 2 -4 0 34.88 2.51 2 -4 0 31.92 2.30 -2 4 0 30.44 2.48 4 -2 0 35.34 2.63 -2 4 0 30.04 2.02 4 -2 0 33.01 2.40 3 1 0 583.95 28.57 -4 3 0 576.17 28.60 -4 3 0 491.27 28.52 1 -4 0 601.34 28.62 -4 3 0 542.34 28.38 -4 3 0 507.38 28.28 1 -4 0 497.88 28.61 -3 -1 0 545.98 28.31 -3 -1 0 631.12 28.85 -1 4 0 601.78 28.69 -1 4 0 496.14 28.30 4 -3 0 545.57 28.51 4 -3 0 580.74 28.64 0 -4 0 60.28 3.71 4 0 0 57.82 3.38 -4 4 0 52.89 3.09 4 0 0 48.12 4.73 -4 4 0 48.53 2.81 -4 0 0 42.81 3.88 -4 0 0 55.47 3.39 -4 0 0 46.63 2.87 4 -4 0 50.32 3.20 4 -4 0 57.46 3.62 -4 0 0 56.42 3.71 0 4 0 46.06 2.91 0 4 0 46.45 3.49 0 4 0 58.59 3.38 -5 1 0 224.16 12.08 4 -5 0 241.91 12.61 1 4 0 220.63 12.10 1 4 0 250.43 12.54 -5 1 0 232.84 12.72 4 -5 0 227.37 12.24 4 -5 0 221.31 12.39 -5 1 0 227.42 12.30 -1 -4 0 253.59 12.77 5 -1 0 243.81 12.52 -4 5 0 235.73 12.17 3 -5 0 143.02 8.05 2 3 0 134.28 7.49 -5 2 0 142.10 7.46 3 -5 0 140.18 7.68 2 3 0 151.93 7.87 3 -5 0 151.33 7.98 -5 2 0 136.79 7.66 -5 2 0 144.94 8.07 -2 -3 0 135.45 7.43 -2 -3 0 157.40 8.21 -3 5 0 147.11 7.54 5 -2 0 158.62 7.97 -2 -3 0 133.88 7.93 5 -2 0 131.43 7.88 2 -5 0 174.82 8.86 -5 3 0 159.20 8.54 -5 3 0 146.01 8.69 -5 3 0 159.31 8.35 3 2 0 150.50 8.38 -5 3 0 172.75 8.95 2 -5 0 170.72 8.72 3 2 0 172.15 8.77 -3 -2 0 152.69 8.77 5 -3 0 152.57 8.65 5 -3 0 164.31 8.83 -3 -2 0 180.01 9.07 -2 5 0 152.28 8.39 -3 -2 0 162.48 8.35 -2 5 0 151.20 8.80 4 1 0 142.15 7.99 1 -5 0 170.66 8.54 -5 4 0 145.87 7.93 -5 4 0 160.71 8.14 4 1 0 155.98 8.37 -5 4 0 158.59 8.44 -4 -1 0 156.96 8.74 -1 5 0 162.17 8.57 -4 -1 0 148.80 7.96 -1 5 0 143.76 8.00 5 -4 0 161.76 8.55 5 -4 0 136.67 8.19 0 -5 0 281.34 14.63 -5 5 0 294.93 14.19 5 0 0 284.97 14.45 -5 5 0 258.36 13.98 -5 0 0 286.26 14.80 -5 0 0 261.89 14.03 5 -5 0 280.38 14.28 -5 0 0 275.13 14.26 0 5 0 256.59 14.04 5 -5 0 237.01 14.21 5 -5 0 291.13 14.69 0 5 0 287.64 14.56 -5 0 0 249.42 14.43 -6 1 0 30.97 3.40 1 5 0 33.71 2.71 -6 1 0 27.29 1.93 5 -6 0 30.50 2.06 5 -6 0 34.24 3.20 5 -6 0 27.83 2.37 1 5 0 26.58 1.98 -6 1 0 27.49 2.56 -5 6 0 23.48 1.70 -1 -5 0 38.76 3.30 6 -1 0 32.57 2.84 -5 6 0 29.49 2.30 4 -6 0 247.52 13.02 -6 2 0 242.92 12.39 4 -6 0 226.85 12.87 -6 2 0 233.56 12.62 2 4 0 255.93 12.89 2 4 0 234.05 12.41 -6 2 0 248.88 13.16 4 -6 0 251.44 12.62 -2 -4 0 221.21 12.33 6 -2 0 240.51 12.89 -4 6 0 234.15 12.50 -2 -4 0 243.63 13.12 3 3 0 7.83 1.51 -6 3 0 6.33 1.09 3 -6 0 7.96 2.02 -6 3 0 5.60 1.32 -6 3 0 6.78 1.85 3 -6 0 3.15 1.22 3 3 0 5.72 0.93 3 -6 0 8.18 1.98 -3 6 0 5.95 1.31 6 -3 0 6.71 1.75 -3 -3 0 7.74 2.07 -3 -3 0 6.39 1.05 6 -3 0 11.06 1.81 2 -6 0 157.20 8.68 -6 4 0 166.55 8.41 -6 4 0 158.88 8.17 -6 4 0 156.19 8.72 4 2 0 158.83 8.58 4 2 0 151.74 8.22 2 -6 0 162.72 8.78 -4 -2 0 160.09 9.06 6 -4 0 165.12 8.82 -2 6 0 155.11 8.20 -4 -2 0 159.56 8.15 6 -4 0 128.80 8.41 1 -6 0 11.95 2.47 -6 5 0 14.07 1.89 5 1 0 12.91 1.53 -6 5 0 16.56 2.24 -6 5 0 13.15 1.29 5 1 0 13.86 2.12 -5 -1 0 12.70 1.34 -1 6 0 11.90 1.45 6 -5 0 15.46 2.58 -5 -1 0 15.60 2.94 -6 6 0 206.79 10.41 0 -6 0 205.55 11.02 6 0 0 201.45 10.73 -6 6 0 183.26 10.13 -6 0 0 198.36 10.45 6 -6 0 208.18 11.04 0 6 0 205.32 10.85 -6 0 0 193.33 10.19 0 6 0 196.34 10.22 6 -6 0 175.14 10.33 -6 0 0 184.57 11.09 -7 1 0 155.12 9.30 1 6 0 146.76 8.07 -7 1 0 147.83 8.06 6 -7 0 160.45 9.10 -7 1 0 148.89 8.50 1 6 0 159.97 8.82 -1 -6 0 155.52 9.06 7 -1 0 149.80 8.68 -6 7 0 157.37 8.30 2 5 0 137.30 8.03 5 -7 0 142.56 8.38 -7 2 0 141.27 7.45 2 5 0 134.51 7.49 -7 2 0 137.70 7.77 -7 2 0 142.83 8.50 -5 7 0 146.19 7.63 -2 -5 0 153.55 8.54 7 -2 0 136.42 8.10 3 4 0 45.24 2.87 4 -7 0 45.08 3.23 -7 3 0 49.46 3.37 -7 3 0 47.81 2.80 -7 3 0 49.32 4.11 4 -7 0 46.86 3.74 3 4 0 47.59 3.49 7 -3 0 49.47 3.70 -3 -4 0 51.03 4.24 -4 7 0 49.34 3.00 -3 -4 0 47.48 2.73 3 -7 0 36.31 3.48 3 -7 0 32.82 2.97 -7 4 0 41.08 2.93 4 3 0 34.14 2.95 -7 4 0 33.49 3.26 4 3 0 38.49 2.49 -7 4 0 35.95 2.36 -3 7 0 38.69 2.45 -4 -3 0 34.83 3.71 -4 -3 0 39.15 2.25 7 -4 0 38.78 3.37 -7 5 0 73.60 4.36 -7 5 0 69.22 4.52 -7 5 0 71.37 3.88 5 2 0 66.97 4.46 2 -7 0 69.54 4.69 5 2 0 69.03 4.06 2 -7 0 68.59 4.74 -5 -2 0 75.72 5.33 -2 7 0 74.79 4.01 7 -5 0 69.25 4.85 -5 -2 0 71.68 3.96 -7 6 0 21.53 1.59 1 -7 0 18.16 2.94 6 1 0 20.58 1.74 6 1 0 20.90 2.41 -7 6 0 24.80 2.61 7 -6 0 21.41 3.13 -6 -1 0 22.25 3.08 -6 -1 0 22.92 1.88 -1 7 0 21.98 1.83 -7 7 0 99.68 5.62 0 -7 0 99.06 6.26 7 0 0 92.47 5.75 -7 7 0 89.53 5.05 7 -7 0 101.30 6.20 -7 0 0 92.07 6.47 0 7 0 89.04 5.89 0 7 0 98.16 5.24 -7 0 0 96.16 5.20 -8 1 0 44.61 4.59 7 -8 0 55.36 4.38 1 7 0 53.80 3.22 -8 1 0 55.69 4.11 -8 1 0 56.53 3.21 1 7 0 52.53 4.07 -7 8 0 56.37 3.78 -1 -7 0 45.98 4.52 -8 2 0 14.97 3.12 2 6 0 15.52 1.65 -8 2 0 17.34 1.60 2 6 0 15.51 2.37 -8 2 0 20.59 2.94 6 -8 0 15.41 2.70 8 -2 0 14.71 2.53 -2 -6 0 13.04 3.13 -6 8 0 16.23 2.41 -8 3 0 108.36 5.84 -8 3 0 116.17 6.30 3 5 0 100.22 5.86 3 5 0 102.83 6.47 5 -8 0 103.91 6.93 -8 3 0 110.72 7.16 -3 -5 0 111.39 7.23 -5 8 0 114.44 6.03 8 -3 0 107.76 6.59 4 -8 0 17.26 3.00 -8 4 0 19.22 1.62 4 4 0 18.34 1.69 -8 4 0 17.02 2.79 4 4 0 13.69 2.21 -8 4 0 19.34 2.45 -4 -4 0 19.66 1.52 8 -4 0 15.73 2.67 -4 8 0 18.36 1.87 -4 -4 0 13.71 3.19 5 3 0 26.82 2.69 3 -8 0 29.75 3.47 -8 5 0 32.41 3.67 -8 5 0 31.57 2.86 5 3 0 30.78 2.37 3 -8 0 27.40 2.95 -8 5 0 31.77 2.08 -5 -3 0 34.53 3.90 8 -5 0 29.71 3.28 -3 8 0 32.76 2.43 -5 -3 0 34.07 2.18 2 -8 0 20.74 2.91 6 2 0 26.33 2.17 -8 6 0 27.21 2.63 6 2 0 20.99 2.40 2 -8 0 20.16 2.86 -8 6 0 26.04 1.87 -8 6 0 19.96 2.00 8 -6 0 26.11 3.20 -6 -2 0 23.19 1.86 -2 8 0 25.26 1.95 -6 -2 0 18.49 3.45 1 -8 0 5.76 2.18 -8 7 0 6.66 1.06 1 -8 0 5.04 2.04 -8 7 0 9.86 2.25 -8 7 0 8.90 1.44 7 1 0 7.59 1.73 -7 -1 0 8.87 1.45 8 -7 0 5.95 2.34 -1 8 0 8.29 1.58 -7 -1 0 9.08 2.56 8 0 0 62.98 3.59 -8 8 0 61.62 4.15 0 -8 0 55.09 4.80 -8 8 0 51.73 3.33 0 8 0 59.30 3.56 -8 0 0 62.66 3.50 -8 0 0 54.33 5.22 8 -8 0 54.83 4.85 -9 1 0 5.60 2.57 -9 1 0 7.61 1.59 -9 1 0 7.94 1.19 -8 9 0 3.38 1.56 -8 9 0 7.20 1.14 -1 -8 0 7.76 2.68 2 7 0 3.89 1.27 -9 2 0 5.21 2.64 2 7 0 7.31 1.94 -9 2 0 4.41 1.13 -9 2 0 5.07 1.79 7 -9 0 3.07 2.36 -9 2 0 3.29 1.00 -7 9 0 6.45 1.73 -2 -7 0 1.81 2.27 3 6 0 18.90 2.55 -9 3 0 22.14 1.91 -9 3 0 15.96 3.57 -9 3 0 25.05 2.95 6 -9 0 19.02 3.06 -9 3 0 18.17 1.78 3 6 0 21.87 1.88 -3 -6 0 19.60 3.57 -6 9 0 23.21 2.33 -9 4 0 2.22 1.00 -9 4 0 2.53 1.86 -9 4 0 1.83 1.09 4 5 0 3.37 0.92 5 -9 0 2.82 2.34 4 5 0 2.66 1.49 -5 9 0 1.66 1.36 -4 -5 0 3.27 2.53 5 4 0 5.16 1.66 4 -9 0 8.73 2.43 5 4 0 7.16 1.61 -9 5 0 9.27 1.99 -9 5 0 7.69 1.68 -9 5 0 8.85 1.41 -4 9 0 9.59 1.94 -5 -4 0 7.90 1.44 -5 -4 0 5.83 2.31 9 -5 0 13.64 2.87 3 -9 0 43.93 4.21 -9 6 0 46.82 2.90 -9 6 0 49.37 3.05 6 3 0 44.33 3.18 -9 6 0 51.26 3.97 -3 9 0 50.13 3.28 9 -6 0 47.58 4.35 -6 -3 0 49.46 2.94 7 2 0 7.48 1.36 -9 7 0 9.23 1.60 -9 7 0 7.19 1.12 -9 7 0 6.61 1.75 -7 -2 0 8.61 1.70 -2 9 0 10.09 1.76 -7 -2 0 8.64 4.33 9 -7 0 9.55 2.66 -9 8 0 23.52 1.98 8 1 0 27.29 2.53 -9 8 0 27.50 2.14 -9 8 0 30.36 3.28 9 -8 0 24.19 3.80 -8 -1 0 24.22 2.13 -1 9 0 25.36 2.23 -9 9 0 34.06 2.46 -9 9 0 34.40 3.27 9 0 0 34.71 2.96 -9 0 0 34.75 2.58 -10 1 0 6.76 1.59 -10 1 0 5.43 1.25 1 9 0 5.12 1.11 -10 1 0 5.39 1.35 -10 1 0 4.94 1.26 -10 1 0 4.72 1.32 10 -1 0 8.64 2.22 -9 10 0 3.51 1.99 -9 10 0 3.45 1.15 -9 10 0 6.47 1.09 -10 2 0 5.27 1.18 -10 2 0 5.65 1.26 -10 2 0 4.40 1.15 -8 10 0 5.08 1.30 -8 10 0 3.21 1.84 -10 3 0 22.57 3.60 -10 3 0 16.36 2.01 -10 3 0 19.33 1.95 -7 10 0 18.19 2.84 -10 4 0 14.17 1.65 -10 4 0 13.78 1.98 -10 4 0 14.06 3.44 -6 10 0 12.38 2.30 -10 5 0 33.76 3.85 -10 5 0 33.99 2.43 -10 5 0 28.48 2.27 -5 10 0 31.84 2.97 6 4 0 5.03 1.10 -10 6 0 8.26 2.21 -10 6 0 5.64 1.15 -10 6 0 7.30 1.60 -6 -4 0 9.07 1.58 -4 10 0 7.62 1.57 7 3 0 9.07 2.08 -10 7 0 11.60 2.94 -10 7 0 11.28 1.66 -10 7 0 15.70 1.76 -3 10 0 13.36 2.31 -7 -3 0 14.67 1.90 -10 8 0 3.27 1.22 -10 8 0 4.30 1.24 8 2 0 1.17 1.37 -10 8 0 2.71 2.08 -2 10 0 2.19 1.44 -2 10 0 2.88 0.97 -8 -2 0 3.66 1.38 -8 -2 0 3.95 1.35 -10 9 0 28.42 3.66 9 1 0 23.37 2.87 -10 9 0 27.07 2.15 -10 9 0 27.65 2.30 -10 9 0 27.41 2.24 -9 -1 0 24.15 2.20 -9 -1 0 25.35 2.12 -1 10 0 26.07 1.98 -9 -1 0 27.43 2.58 -10 10 0 2.13 1.23 -10 10 0 1.02 1.94 10 0 0 -0.21 1.66 10 0 0 2.63 1.59 -10 10 0 2.54 1.07 -10 0 0 1.51 1.51 -10 0 0 3.51 1.54 -10 0 0 3.28 1.32 -10 0 0 2.88 1.09 0 10 0 2.14 1.03 1 10 0 44.60 3.00 -11 1 0 44.11 2.98 -11 1 0 45.52 3.28 -11 1 0 40.86 3.06 -11 1 0 47.65 3.13 -11 1 0 45.64 3.17 -10 11 0 44.39 3.02 -1 -10 0 43.32 2.94 11 -1 0 43.85 3.36 -10 11 0 40.24 2.94 -10 11 0 43.38 4.40 11 -1 0 42.69 3.61 -11 2 0 56.50 3.33 -11 2 0 47.78 3.57 -11 2 0 50.36 3.41 -11 2 0 49.44 3.31 2 9 0 46.75 3.22 -9 11 0 46.47 4.37 -9 11 0 50.04 3.23 11 -2 0 53.26 3.74 -2 -9 0 47.36 3.16 11 -2 0 48.28 3.59 -11 3 0 3.91 2.53 -11 3 0 4.41 1.78 -11 3 0 4.66 1.43 3 8 0 4.03 1.18 -11 3 0 4.22 1.42 -11 3 0 4.96 1.31 -8 11 0 5.69 2.09 -3 -8 0 3.07 1.07 -8 11 0 6.09 1.24 11 -3 0 6.14 1.57 -11 4 0 3.73 2.44 -11 4 0 3.39 1.25 -11 4 0 4.40 1.54 -11 4 0 2.77 1.30 -11 4 0 2.20 1.32 -11 4 0 -0.37 1.20 4 7 0 3.65 1.11 -7 11 0 3.18 1.92 -7 11 0 4.02 1.14 -4 -7 0 3.90 1.21 -11 5 0 3.21 1.18 -11 5 0 8.18 1.57 -11 5 0 5.31 1.33 -11 5 0 4.92 1.29 -11 5 0 8.16 2.61 5 6 0 5.06 1.17 -11 5 0 4.75 1.58 -6 11 0 4.68 1.86 -6 11 0 6.01 1.18 -5 -6 0 6.42 1.13 -11 6 0 17.47 2.12 6 5 0 12.56 2.08 -11 6 0 17.71 2.15 -11 6 0 15.25 1.88 -11 6 0 16.26 2.03 -11 6 0 17.72 1.86 -11 6 0 18.75 3.89 -5 11 0 16.49 2.72 -5 11 0 17.40 1.81 -6 -5 0 16.08 1.72 -11 7 0 5.17 1.18 -11 7 0 3.99 1.29 -11 7 0 4.71 2.28 7 4 0 8.42 1.52 -11 7 0 6.69 1.62 -11 7 0 9.84 2.15 -7 -4 0 9.59 1.62 -4 11 0 6.24 1.71 -7 -4 0 6.68 1.39 -7 -4 0 8.77 1.23 -4 11 0 7.08 1.23 -11 8 0 29.73 3.62 -11 8 0 27.54 2.42 8 3 0 22.34 2.55 -11 8 0 24.86 2.17 -11 8 0 29.54 2.54 -11 8 0 24.79 2.26 -8 -3 0 25.15 2.21 -8 -3 0 26.18 2.48 -3 11 0 24.99 2.04 -8 -3 0 30.23 2.28 -11 9 0 7.88 2.31 9 2 0 6.24 1.73 -11 9 0 5.99 1.47 -11 9 0 10.00 1.70 -11 9 0 9.92 1.34 -9 -2 0 7.63 1.28 -2 11 0 10.17 1.34 -9 -2 0 8.83 1.49 -9 -2 0 6.93 1.63 10 1 0 22.91 2.59 -11 10 0 22.10 2.24 -11 10 0 23.32 2.17 -11 10 0 21.61 2.35 -11 10 0 28.67 4.14 10 1 0 14.01 2.86 -1 11 0 22.95 2.09 -10 -1 0 23.25 2.41 -10 -1 0 24.91 2.36 -10 -1 0 22.54 2.10 -11 11 0 72.92 4.34 11 0 0 62.94 4.93 -11 11 0 76.24 4.29 11 0 0 73.70 4.56 -11 11 0 77.81 5.78 -11 0 0 64.54 4.80 -11 0 0 75.22 4.54 -11 0 0 72.85 4.23 0 11 0 71.89 4.24 -11 0 0 74.13 4.36 -12 1 0 31.97 2.72 -12 1 0 31.09 3.22 -12 1 0 33.80 2.56 1 11 0 31.26 2.49 -12 1 0 32.90 2.64 12 -1 0 27.57 3.66 -11 12 0 33.81 2.71 -11 12 0 33.72 2.59 -1 -11 0 27.65 2.50 12 -1 0 27.30 4.33 -11 12 0 28.66 4.27 -12 2 0 16.24 2.39 2 10 0 14.69 1.99 -12 2 0 14.23 2.19 -12 2 0 16.90 2.36 -12 2 0 14.30 2.35 -10 12 0 16.11 2.17 -10 12 0 13.53 2.81 12 -2 0 18.31 2.99 12 -2 0 13.53 2.04 -2 -10 0 13.42 1.99 -12 3 0 25.27 2.49 -12 3 0 29.88 2.69 3 9 0 26.75 2.39 -12 3 0 23.08 2.52 -12 3 0 24.11 2.64 12 -3 0 28.15 3.03 -9 12 0 25.48 3.81 12 -3 0 34.79 3.15 -3 -9 0 25.60 2.32 -9 12 0 25.53 2.38 -12 4 0 -1.01 2.46 4 8 0 3.27 1.26 -12 4 0 0.91 1.32 -12 4 0 0.41 1.63 -12 4 0 2.08 1.71 -12 4 0 -0.17 1.51 -8 12 0 0.85 1.11 -4 -8 0 4.33 1.25 12 -4 0 5.54 1.74 -8 12 0 1.54 2.10 -12 5 0 2.53 1.52 -12 5 0 -0.65 1.28 -12 5 0 1.53 1.57 -12 5 0 1.81 1.67 5 7 0 2.15 1.17 -12 5 0 2.07 2.86 -12 5 0 1.58 1.30 -7 12 0 2.11 1.22 -5 -7 0 2.34 1.15 -7 12 0 1.23 2.01 -12 6 0 0.94 2.79 6 6 0 3.06 1.29 -12 6 0 1.78 1.38 -12 6 0 2.57 1.64 -12 6 0 3.61 1.30 -12 6 0 2.63 1.65 -12 6 0 0.81 1.28 -6 -6 0 2.91 1.17 -6 12 0 2.83 1.18 -6 12 0 0.58 1.98 -12 7 0 58.92 3.76 7 5 0 60.19 3.85 -12 7 0 66.16 5.50 -12 7 0 60.55 3.83 -12 7 0 67.39 4.20 -12 7 0 61.19 3.83 -12 7 0 57.79 3.72 -7 -5 0 61.99 3.61 -7 -5 0 57.33 3.70 -5 12 0 62.62 3.74 -5 12 0 58.62 4.50 8 4 0 1.40 1.43 -12 8 0 6.00 1.75 -12 8 0 3.23 1.60 -12 8 0 5.37 1.24 -12 8 0 7.11 1.70 -12 8 0 0.51 2.52 -8 -4 0 3.03 1.34 -4 12 0 5.21 1.19 -8 -4 0 4.62 1.27 -8 -4 0 4.45 1.44 9 3 0 19.43 2.56 -12 9 0 29.15 2.62 -12 9 0 22.75 4.68 -12 9 0 25.44 2.28 -12 9 0 26.89 2.47 -3 12 0 22.34 2.29 -9 -3 0 26.98 2.39 -9 -3 0 25.64 2.44 -9 -3 0 26.91 2.38 -12 10 0 26.36 2.57 -12 10 0 25.95 2.34 -12 10 0 28.06 2.62 -12 10 0 18.88 4.38 10 2 0 23.83 2.89 -2 12 0 24.68 2.26 -10 -2 0 25.71 2.55 -10 -2 0 24.83 2.25 -10 -2 0 21.60 2.64 -12 11 0 8.00 1.40 -12 11 0 12.66 2.05 11 1 0 11.78 2.20 -12 11 0 9.68 3.00 -12 11 0 9.43 1.70 -11 -1 0 10.29 1.58 -1 12 0 11.67 2.02 -11 -1 0 13.74 2.58 -11 -1 0 11.83 1.48 -12 12 0 58.28 3.60 -12 12 0 44.76 5.16 -12 12 0 57.99 3.75 -12 0 0 57.77 3.60 -12 0 0 55.98 4.09 -12 0 0 56.60 3.75 0 12 0 57.75 3.59 1 12 0 7.00 1.41 -13 1 0 7.56 1.68 -13 1 0 7.91 1.68 -13 1 0 9.96 2.08 -13 1 0 8.49 1.41 -12 13 0 5.50 2.80 -12 13 0 6.25 1.45 -13 2 0 27.61 2.65 -13 2 0 26.72 3.07 -13 2 0 24.98 3.26 -13 2 0 25.32 2.62 2 11 0 24.34 2.26 -2 -11 0 25.55 2.34 -11 13 0 22.01 2.43 -11 13 0 23.60 4.05 13 -2 0 18.09 3.55 -13 3 0 28.77 2.94 -13 3 0 28.51 2.91 -13 3 0 28.98 2.66 -13 3 0 30.69 2.77 3 10 0 27.25 2.58 13 -3 0 34.72 3.65 -10 13 0 23.60 3.86 13 -3 0 28.91 3.05 -10 13 0 29.59 2.60 -3 -10 0 30.97 2.51 -13 4 0 12.88 2.70 -13 4 0 14.08 2.43 -13 4 0 14.44 2.26 4 9 0 11.68 2.04 -13 4 0 11.82 1.79 -9 13 0 12.00 2.08 13 -4 0 12.18 2.06 -4 -9 0 13.38 2.06 -9 13 0 9.40 2.46 -13 5 0 8.54 1.86 -13 5 0 10.02 2.09 -13 5 0 6.09 1.43 -13 5 0 5.59 3.22 -13 5 0 9.24 1.79 5 8 0 11.54 1.49 13 -5 0 13.45 2.06 -5 -8 0 6.65 1.28 -8 13 0 6.49 2.27 -8 13 0 10.79 1.49 6 7 0 16.18 2.10 -13 6 0 19.98 2.54 -13 6 0 14.33 3.46 -13 6 0 20.22 2.60 -13 6 0 18.06 2.77 -13 6 0 13.18 2.12 -13 6 0 16.90 2.26 -7 13 0 13.79 3.44 -6 -7 0 17.18 1.94 -7 13 0 16.63 2.10 7 6 0 56.60 3.60 -13 7 0 52.48 5.84 -13 7 0 59.91 3.99 -13 7 0 54.76 3.73 -13 7 0 56.09 3.71 -13 7 0 58.17 4.06 -13 7 0 56.63 3.62 -6 13 0 56.50 3.62 -7 -6 0 54.93 3.61 -13 8 0 93.57 5.43 -13 8 0 93.42 5.68 8 5 0 98.14 5.59 -13 8 0 100.15 5.72 -13 8 0 99.71 7.22 -13 8 0 94.67 5.79 -5 13 0 96.91 5.44 -8 -5 0 102.54 5.48 -8 -5 0 91.02 5.43 9 4 0 42.85 3.33 -13 9 0 42.52 5.24 -13 9 0 44.16 3.06 -13 9 0 46.46 3.39 -13 9 0 43.43 3.48 -9 -4 0 44.20 3.16 -4 13 0 41.47 3.06 -9 -4 0 44.50 3.17 -13 10 0 17.69 2.76 -13 10 0 13.44 3.43 10 3 0 13.73 2.47 -13 10 0 16.29 2.06 -13 10 0 19.65 2.44 -10 -3 0 16.82 2.57 -10 -3 0 18.21 2.10 -10 -3 0 15.58 2.35 -3 13 0 16.56 2.04 -13 11 0 3.02 1.69 -13 11 0 2.10 3.02 -13 11 0 4.97 1.34 -13 11 0 5.13 1.69 -11 -2 0 3.97 1.75 -11 -2 0 5.15 1.37 -11 -2 0 4.55 1.49 -2 13 0 6.98 1.41 -13 12 0 13.28 2.00 -13 12 0 9.01 3.18 -13 12 0 12.66 1.79 -12 -1 0 15.91 2.58 -12 -1 0 10.96 1.53 -1 13 0 14.93 1.98 -12 -1 0 10.86 1.71 -13 13 0 11.28 1.69 -13 13 0 15.58 2.03 -13 13 0 7.39 3.04 0 13 0 14.23 1.99 -13 0 0 16.17 2.34 -13 0 0 15.85 2.69 -13 0 0 13.75 2.12 1 13 0 7.88 1.38 -14 1 0 7.17 1.55 -13 14 0 7.11 1.44 -14 2 0 44.65 3.25 -14 2 0 43.13 3.82 -14 2 0 47.84 3.38 2 12 0 43.60 3.19 -12 14 0 50.32 3.24 -2 -12 0 46.82 3.17 -14 3 0 6.30 1.77 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1 -0.11 0.10 -15 10 1 0.10 -0.08 -15 11 1 -0.03 0.24 -15 12 1 -0.28 -0.12 -15 13 1 0.13 -0.21 -15 14 1 0.11 -0.09 -15 15 1 0.41 0.27 -15 16 1 -0.63 0.38 1 15 1 -0.44 -0.29 2 14 1 0.63 -0.33 3 13 1 0.00 0.64 4 12 1 -0.46 -0.11 5 11 1 0.18 -0.48 6 10 1 0.45 0.45 7 9 1 -0.54 0.12 8 8 1 0.14 -0.23 -16 9 1 -0.04 -0.11 -16 10 1 0.10 0.18 -16 11 1 -0.26 -0.02 -16 12 1 0.15 -0.23 -16 13 1 0.09 0.22 -16 14 1 -0.05 -0.04 -16 15 1 -0.14 0.21 3 14 1 -0.53 -0.18 4 13 1 0.24 -0.40 5 12 1 0.37 0.34 6 11 1 -0.61 0.19 7 10 1 0.19 -0.65 8 9 1 0.32 0.34 -17 9 1 0.07 -0.10 -17 10 1 -0.15 -0.03 -17 11 1 0.13 -0.22 -17 12 1 0.20 0.21 -17 13 1 -0.24 0.06 -17 14 1 0.08 -0.09 6 12 1 0.02 -0.43 7 11 1 0.36 0.37 8 10 1 -0.47 0.07 9 9 1 0.09 -0.24 -18 10 1 0.01 -0.02 -18 11 1 0.05 0.14 -18 12 1 -0.21 0.04 0 1 0 -18.54 32.20 -1 2 0 30.40 -0.61 -1 3 0 -9.27 18.91 0 2 0 -13.98 -23.88 -2 3 0 -11.60 -17.63 -2 4 0 14.11 -2.34 -2 5 0 -2.20 8.81 -1 4 0 -7.92 -10.44 0 3 0 17.80 -0.16 -3 4 0 -5.27 12.30 -3 5 0 -6.77 -6.51 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1.24 -0.37 -8 11 0 -0.14 0.71 -8 12 0 -0.24 -0.12 -8 13 0 0.02 -0.24 -8 14 0 0.32 0.24 -8 15 0 -0.48 0.20 -8 16 0 -0.07 -0.60 -8 17 0 0.62 0.11 -7 16 0 -0.33 0.54 -6 15 0 -0.29 -0.53 -5 14 0 0.51 0.28 -4 13 0 -0.69 -0.08 -3 12 0 0.81 -0.38 -2 11 0 -0.43 1.02 -1 10 0 -0.66 -1.19 0 9 0 1.58 0.13 -9 10 0 -0.47 1.23 -9 11 0 -0.68 -0.58 -9 12 0 0.35 -0.35 -9 13 0 0.32 0.18 -9 14 0 -0.27 0.29 -9 15 0 -0.09 -0.39 -9 16 0 0.43 0.17 -9 17 0 -0.41 0.37 -9 18 0 -0.14 -0.47 -8 18 0 -0.25 0.37 -7 17 0 -0.40 -0.41 -6 16 0 0.56 -0.31 -5 15 0 -0.07 0.47 -4 14 0 0.10 -0.32 -3 13 0 -0.01 0.63 -2 12 0 -0.57 -0.58 -1 11 0 0.94 -0.03 0 10 0 -0.72 0.92 -10 11 0 0.81 -0.19 -10 12 0 0.13 0.55 -10 13 0 -0.47 0.25 -10 14 0 -0.27 -0.53 -10 15 0 0.55 -0.10 -10 16 0 -0.14 0.43 -10 17 0 -0.20 -0.34 -10 18 0 0.35 0.06 -7 18 0 0.25 -0.13 -6 17 0 0.11 0.49 -5 16 0 -0.52 -0.12 -4 15 0 0.19 -0.11 -3 14 0 -0.24 -0.17 -2 13 0 0.50 -0.14 -1 12 0 -0.17 0.51 0 11 0 -0.26 -0.56 -11 12 0 -0.36 -0.16 -11 13 0 -0.03 -0.46 -11 14 0 0.69 -0.01 -11 15 0 -0.18 0.75 -11 16 0 -0.55 -0.36 -11 17 0 0.38 -0.22 -11 18 0 -0.04 0.23 -6 18 0 -0.18 0.04 -5 17 0 0.20 -0.27 -4 16 0 0.04 0.24 -3 15 0 0.08 -0.07 -2 14 0 -0.09 0.27 -1 13 0 -0.16 -0.15 0 12 0 0.12 0.00 -12 13 0 0.29 0.00 -12 14 0 -0.15 0.62 -12 15 0 -0.67 -0.52 -12 16 0 0.72 -0.37 -12 17 0 0.04 0.55 -12 18 0 -0.25 -0.08 -4 17 0 -0.08 -0.12 -3 16 0 0.13 0.13 -2 15 0 -0.16 -0.08 -1 14 0 0.03 -0.02 0 13 0 0.07 -0.20 -13 14 0 -0.53 -0.21 -13 15 0 0.68 -0.46 -13 16 0 0.01 0.81 -13 17 0 -0.51 -0.29 -13 18 0 0.23 -0.18 -2 16 0 0.07 -0.21 -1 15 0 0.09 -0.03 0 14 0 0.24 0.27 -14 15 0 0.20 0.68 -14 16 0 -0.67 -0.28 -14 17 0 0.45 -0.26 -1 16 0 -0.05 0.18 0 15 0 -0.36 0.05 -15 16 0 0.38 -0.39 -15 17 0 0.03 0.38 0 16 0 0.14 -0.24 -3 17 0 -0.23 0.07 -2 17 0 0.22 0.11 -5 18 0 0.07 0.02 -4 17 1 0.17 -0.13 -3 17 1 -0.13 -0.03 -4 17 2 0.00 0.03 -3 16 3 0.16 0.04 -16 9 4 -0.34 -0.01 3 10 4 -0.58 0.42 0 13 4 0.01 0.00 -3 15 4 -0.08 -0.09 3 10 5 0.07 0.01 1 11 5 0.01 0.03 2 11 5 -0.01 -0.07 0 12 5 -0.02 0.01 -2 13 5 0.08 0.11 -1 13 5 0.05 -0.07 -4 14 5 0.12 0.21 1 10 6 0.18 -0.24 -1 11 6 -0.02 -0.17 -7 8 7 -0.28 -0.01 -18 13 1 0.03 -0.23 5 13 1 -0.29 0.18 -17 15 1 -0.10 -0.03 2 15 1 0.03 0.52 -16 16 1 -0.11 -0.49 0 16 1 -0.03 0.24 -15 17 1 0.01 -0.69 -2 17 1 0.01 0.06 -13 18 1 -0.25 0.21 -5 18 1 -0.03 -0.02 9 9 2 0.15 0.03 -18 10 2 0.12 0.07 8 10 2 -0.01 -0.08 -10 18 2 -0.12 0.11 -9 18 2 0.26 0.09 -8 18 2 -0.04 -0.29 -17 11 3 -0.01 -0.05 6 11 3 0.15 0.03 -15 15 3 -0.30 0.03 0 15 3 -0.07 -0.09 -11 17 3 -0.31 0.26 -6 17 3 -0.11 0.10 -16 10 4 0.06 -0.14 6 10 4 -0.02 0.08 -14 14 4 -0.15 -0.19 0 14 4 -0.11 0.16 -10 16 4 -0.18 0.04 -6 16 4 -0.18 -0.08 -10 11 6 0.18 0.09 -9 5 7 -0.30 0.00 4 5 7 0.14 -0.26 -9 6 7 0.11 -0.21 3 6 7 -0.20 -0.01 -6 9 7 -0.20 -0.08 -5 9 7 -0.10 0.27 -4 9 7 0.31 0.02 -3 9 7 -0.09 -0.20 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 30715) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.667 0.333 -0.036 177 40 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL baran584 P 31 R = 0.06 CELL 15.2396 15.2396 6.5378 90.00 90.00 120.00 SPGR P31 # Solvent Accessible Volume = 182.4 # Electrons Found in S.A.V. = 40.3 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.657 0.313 0.295 ! 1.84 eA-3 C102 0.658 0.329 0.535 ! 1.78 eA-3 C103 0.671 0.374 0.371 ! 1.57 eA-3 C104 0.650 0.407 0.245 ! 1.02 eA-3 ) ; _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received'