data_global _audit_creation_date 2014-08-08 _audit_creation_method 'by CrystalStructure 4.1' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2014). CrystalStructure. Version 4.1. Rigaku Corporation, Tokyo, Japan. Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G. and Spagna, R. (2012). J. Appl. Cryst. 45, 357-361. SIR2011 Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_No121 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H36 N2 O6' _chemical_formula_moiety 'C42 H36 N2 O6' _chemical_formula_weight 664.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'C m c e' _space_group_name_Hall '-C 2ac 2' _space_group_IT_number 64 loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 '+X,+Y,+Z' 2 '-X,+Y,+Z' 3 '+X,1/2-Y,1/2+Z' 4 '-X,1/2-Y,1/2+Z' 5 '-X,-Y,-Z' 6 '+X,-Y,-Z' 7 '-X,1/2+Y,1/2-Z' 8 '+X,1/2+Y,1/2-Z' 9 '1/2+X,1/2+Y,+Z' 10 '1/2-X,1/2+Y,+Z' 11 '1/2+X,-Y,1/2+Z' 12 '1/2-X,-Y,1/2+Z' 13 '1/2-X,1/2-Y,-Z' 14 '1/2+X,1/2-Y,-Z' 15 '1/2-X,+Y,1/2-Z' 16 '1/2+X,+Y,1/2-Z' #------------------------------------------------------------------------------ _cell_length_a 26.038(6) _cell_length_b 17.781(4) _cell_length_c 15.709(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 7273(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9066 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 110 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2800.00 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.903 _exptl_absorpt_correction_T_max 0.994 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 110 _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 56964 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_theta_max 27.528 _diffrn_reflns_theta_min 3.063 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4281 _reflns_number_gt 4047 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0662 _refine_ls_wR_factor_ref 0.1925 _refine_ls_wR_factor_gt 0.1885 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4281 _refine_ls_number_parameters 229 _refine_ls_goodness_of_fit_ref 1.210 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0939P)^2^+5.3956P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.38 _refine_diff_density_min -0.24 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (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_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.58912(5) 0.45221(7) 0.90961(8) 0.0245(3) Uani 1 16 d . . . O2 O 0.59837(5) 0.67184(7) 0.90970(8) 0.0240(3) Uani 1 16 d . . . O3 O 0.59849(7) 0.79761(8) 0.90734(9) 0.0379(4) Uani 1 16 d . . . N1 N 0.76931(6) 0.42060(9) 0.92252(10) 0.0281(4) Uani 1 16 d . . . C1 C 0.64174(7) 0.55783(10) 0.86366(11) 0.0213(4) Uani 1 16 d . . . C2 C 0.69194(7) 0.58259(10) 0.85099(11) 0.0244(4) Uani 1 16 d . . . C3 C 0.73415(7) 0.53856(11) 0.86854(11) 0.0255(4) Uani 1 16 d . . . C4 C 0.72786(7) 0.46495(11) 0.90159(11) 0.0240(4) Uani 1 16 d . . . C5 C 0.67772(7) 0.43918(10) 0.91323(11) 0.0238(4) Uani 1 16 d . . . C6 C 0.63635(7) 0.48522(10) 0.89506(11) 0.0214(4) Uani 1 16 d . . . C7 C 0.54581(7) 0.49234(10) 0.89180(11) 0.0223(4) Uani 1 16 d . . . C8 C 0.5 0.45521(14) 0.90617(16) 0.0228(5) Uani 1 8 d . . . C9 C 0.5 0.60112(14) 0.84677(16) 0.0222(5) Uani 1 8 d . . . C10 C 0.54687(7) 0.56626(10) 0.86167(11) 0.0218(4) Uani 1 16 d . . . C11 C 0.59655(7) 0.60765(10) 0.84710(11) 0.0218(4) Uani 1 16 d . . . C12 C 0.59724(7) 0.64902(10) 0.76290(11) 0.0227(4) Uani 1 16 d . . . C13 C 0.59598(7) 0.62013(11) 0.68116(12) 0.0290(4) Uani 1 16 d . . . C14 C 0.59443(8) 0.67051(12) 0.61375(13) 0.0316(5) Uani 1 16 d . . . C15 C 0.59304(8) 0.74793(12) 0.62726(14) 0.0338(5) Uani 1 16 d . . . C16 C 0.59383(8) 0.77637(11) 0.70946(14) 0.0317(5) Uani 1 16 d . . . C17 C 0.59641(7) 0.72513(10) 0.77601(12) 0.0246(4) Uani 1 16 d . . . C18 C 0.59777(7) 0.73901(11) 0.86883(12) 0.0262(4) Uani 1 16 d . . . C19 C 0.82167(8) 0.44444(12) 0.90332(12) 0.0300(4) Uani 1 16 d . . . C20 C 0.83601(9) 0.43306(12) 0.81094(13) 0.0349(5) Uani 1 16 d . . . C21 C 0.76153(8) 0.34198(11) 0.94503(13) 0.0323(5) Uani 1 16 d . . . C22 C 0.74757(9) 0.29098(12) 0.87070(14) 0.0377(5) Uani 1 16 d . . . H2 H 0.69727 0.63187 0.82935 0.0293 Uiso 1 16 calc R . . H3 H 0.76768 0.55764 0.85844 0.0305 Uiso 1 16 calc R . . H5 H 0.67197 0.38965 0.93378 0.0286 Uiso 1 16 calc R . . H8 H 0.5 0.40466 0.92574 0.0274 Uiso 1 8 calc R . . H9 H 0.5 0.6511 0.8254 0.0266 Uiso 1 8 calc R . . H13 H 0.59618 0.56739 0.67147 0.0348 Uiso 1 16 calc R . . H14 H 0.59431 0.65179 0.55711 0.0379 Uiso 1 16 calc R . . H15 H 0.59154 0.78129 0.58008 0.0405 Uiso 1 16 calc R . . H16 H 0.59265 0.82898 0.71985 0.0381 Uiso 1 16 calc R . . H19A H 0.84584 0.41573 0.93953 0.0360 Uiso 1 16 calc R . . H19B H 0.8254 0.49836 0.91777 0.0360 Uiso 1 16 calc R . . H20A H 0.8714 0.44994 0.80169 0.0419 Uiso 1 16 calc R . . H20B H 0.83319 0.3796 0.79651 0.0419 Uiso 1 16 calc R . . H20C H 0.81273 0.46226 0.77474 0.0419 Uiso 1 16 calc R . . H21A H 0.73385 0.33901 0.98811 0.0388 Uiso 1 16 calc R . . H21B H 0.79336 0.32271 0.97172 0.0388 Uiso 1 16 calc R . . H22A H 0.74304 0.23938 0.89128 0.0453 Uiso 1 16 calc R . . H22B H 0.71552 0.30854 0.84469 0.0453 Uiso 1 16 calc R . . H22C H 0.77515 0.29221 0.82827 0.0453 Uiso 1 16 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0216(7) 0.0213(6) 0.0306(7) 0.0020(5) 0.0009(5) 0.0064(5) O2 0.0305(7) 0.0212(7) 0.0204(7) -0.0017(5) -0.0003(5) -0.0006(5) O3 0.0599(11) 0.0233(7) 0.0306(8) -0.0052(7) 0.0018(7) -0.0052(6) N1 0.0253(8) 0.0299(8) 0.0291(8) 0.0067(6) 0.0015(6) 0.0062(7) C1 0.0227(9) 0.0225(8) 0.0188(8) 0.0020(7) -0.0003(7) 0.0010(6) C2 0.0257(9) 0.0242(9) 0.0233(9) 0.0000(7) -0.0014(7) 0.0023(7) C3 0.0233(9) 0.0295(10) 0.0236(9) 0.0015(7) 0.0001(7) 0.0010(7) C4 0.0244(9) 0.0282(9) 0.0194(8) 0.0057(7) -0.0005(7) -0.0005(7) C5 0.0283(10) 0.0225(8) 0.0207(9) 0.0039(7) 0.0006(7) 0.0026(7) C6 0.0218(9) 0.0222(9) 0.0203(8) -0.0001(7) 0.0001(7) 0.0003(7) C7 0.0250(9) 0.0208(8) 0.0211(8) 0.0030(7) -0.0006(7) 0.0015(7) C8 0.0257(13) 0.0193(11) 0.0234(12) 0.0000 0.0000 0.0024(9) C9 0.0254(13) 0.0192(11) 0.0220(12) 0.0000 0.0000 0.0036(9) C10 0.0233(9) 0.0210(8) 0.0210(9) -0.0001(6) 0.0015(7) 0.0012(7) C11 0.0248(9) 0.0200(8) 0.0207(9) -0.0000(7) -0.0006(7) -0.0002(7) C12 0.0217(8) 0.0238(9) 0.0227(9) -0.0004(7) 0.0000(7) 0.0024(7) C13 0.0332(10) 0.0292(10) 0.0244(9) 0.0014(8) 0.0018(8) -0.0019(8) C14 0.0395(11) 0.0355(11) 0.0199(9) -0.0021(8) -0.0002(8) 0.0021(8) C15 0.0424(12) 0.0328(11) 0.0260(10) -0.0056(9) -0.0029(8) 0.0101(8) C16 0.0400(11) 0.0238(9) 0.0314(10) -0.0060(8) -0.0019(8) 0.0052(8) C17 0.0253(9) 0.0241(9) 0.0244(9) -0.0027(7) 0.0002(7) 0.0023(7) C18 0.0309(10) 0.0225(9) 0.0252(9) -0.0028(7) -0.0004(7) 0.0001(7) C19 0.0255(10) 0.0345(10) 0.0301(10) 0.0053(8) -0.0017(8) 0.0008(8) C20 0.0355(11) 0.0348(11) 0.0343(11) 0.0016(9) 0.0053(9) 0.0006(9) C21 0.0321(10) 0.0336(10) 0.0313(10) 0.0103(8) 0.0039(8) 0.0112(8) C22 0.0465(13) 0.0283(10) 0.0384(11) 0.0056(9) 0.0068(10) 0.0061(9) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r16' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r16' _computing_structure_solution 'SIR2011 (Burla, et al., 2012)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O1 C6 1.382(2) yes . . O1 C7 1.364(2) yes . . O2 C11 1.507(2) yes . . O2 C18 1.356(2) yes . . O3 C18 1.205(2) yes . . N1 C4 1.377(2) yes . . N1 C19 1.459(3) yes . . N1 C21 1.456(3) yes . . C1 C2 1.394(3) yes . . C1 C6 1.389(3) yes . . C1 C11 1.496(3) yes . . C2 C3 1.377(3) yes . . C3 C4 1.418(3) yes . . C4 C5 1.396(3) yes . . C5 C6 1.383(3) yes . . C7 C8 1.382(2) yes . . C7 C10 1.397(3) yes . . C9 C10 1.389(2) yes . . C9 C10 1.389(2) yes . 2_655 C10 C11 1.506(3) yes . . C11 C12 1.514(2) yes . . C12 C13 1.383(3) yes . . C12 C17 1.369(3) yes . . C13 C14 1.388(3) yes . . C14 C15 1.393(3) yes . . C15 C16 1.387(3) yes . . C16 C17 1.388(3) yes . . C17 C18 1.479(3) yes . . C19 C20 1.512(3) yes . . C21 C22 1.522(3) yes . . 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 C6 O1 C7 118.68(14) yes . . . C11 O2 C18 110.96(13) yes . . . C4 N1 C19 121.11(16) yes . . . C4 N1 C21 119.93(16) yes . . . C19 N1 C21 117.33(16) yes . . . C2 C1 C6 116.05(16) yes . . . C2 C1 C11 121.73(16) yes . . . C6 C1 C11 122.19(16) yes . . . C1 C2 C3 122.71(17) yes . . . C2 C3 C4 120.40(17) yes . . . N1 C4 C3 121.73(17) yes . . . N1 C4 C5 120.93(17) yes . . . C3 C4 C5 117.34(17) yes . . . C4 C5 C6 120.48(17) yes . . . O1 C6 C1 122.92(16) yes . . . O1 C6 C5 114.06(15) yes . . . C1 C6 C5 123.01(17) yes . . . O1 C7 C8 115.49(16) yes . . . O1 C7 C10 123.05(16) yes . . . C8 C7 C10 121.45(17) yes . . . C7 C8 C7 119.3(2) yes . . 2_655 C10 C9 C10 123.0(2) yes . . 2_655 C7 C10 C9 117.36(17) yes . . . C7 C10 C11 121.89(16) yes . . . C9 C10 C11 120.74(17) yes . . . O2 C11 C1 108.08(14) yes . . . O2 C11 C10 107.33(14) yes . . . O2 C11 C12 101.64(13) yes . . . C1 C11 C10 111.10(15) yes . . . C1 C11 C12 115.50(15) yes . . . C10 C11 C12 112.37(15) yes . . . C11 C12 C13 129.08(17) yes . . . C11 C12 C17 110.41(15) yes . . . C13 C12 C17 120.42(17) yes . . . C12 C13 C14 117.99(18) yes . . . C13 C14 C15 121.49(19) yes . . . C14 C15 C16 120.11(19) yes . . . C15 C16 C17 117.55(18) yes . . . C12 C17 C16 122.42(18) yes . . . C12 C17 C18 108.23(16) yes . . . C16 C17 C18 129.34(17) yes . . . O2 C18 O3 121.58(17) yes . . . O2 C18 C17 108.66(15) yes . . . O3 C18 C17 129.75(18) yes . . . N1 C19 C20 112.97(17) yes . . . N1 C21 C22 114.76(17) yes . . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. _shelxl_res_file ; TITL No121 CELL 0.71075 26.03800 17.78100 15.70900 90.00000 90.00000 90.00000 ZERR 8 0.00600 0.00400 0.00300 0.00000 0.00000 0.00000 LATT 7 SYMM -X, +Y, +Z SYMM +X, .50-Y, .50+Z SYMM -X, .50-Y, .50+Z SFAC C H N O UNIT 336 288 16 48 L.S. 20 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -163.0 ACTA SIZE 0.260 0.220 0.070 ABIN WGHT 0.093900 5.395600 FVAR 0.15932 O1 4 0.589117 0.452214 0.909608 11.00000 0.02159 0.02134 = 0.03058 0.00640 0.00087 0.00198 O2 4 0.598369 0.671836 0.909697 11.00000 0.03045 0.02122 = 0.02043 -0.00065 -0.00026 -0.00174 O3 4 0.598490 0.797607 0.907336 11.00000 0.05990 0.02325 = 0.03063 -0.00520 0.00177 -0.00515 N1 3 0.769306 0.420595 0.922521 11.00000 0.02529 0.02985 = 0.02912 0.00617 0.00148 0.00669 C1 1 0.641744 0.557828 0.863658 11.00000 0.02266 0.02247 = 0.01878 0.00095 -0.00031 0.00197 C2 1 0.691945 0.582595 0.850986 11.00000 0.02572 0.02423 = 0.02335 0.00231 -0.00139 0.00004 AFIX 43 H2 2 0.697272 0.631873 0.829352 11.00000 -1.20000 AFIX 0 C3 1 0.734147 0.538562 0.868539 11.00000 0.02328 0.02952 = 0.02355 0.00100 0.00013 0.00148 AFIX 43 H3 2 0.767678 0.557637 0.858435 11.00000 -1.20000 AFIX 0 C4 1 0.727865 0.464949 0.901592 11.00000 0.02435 0.02824 = 0.01942 -0.00054 -0.00048 0.00573 C5 1 0.677717 0.439181 0.913228 11.00000 0.02827 0.02249 = 0.02068 0.00259 0.00064 0.00386 AFIX 43 H5 2 0.671965 0.389646 0.933785 11.00000 -1.20000 AFIX 0 C6 1 0.636352 0.485222 0.895056 11.00000 0.02180 0.02219 = 0.02034 0.00032 0.00013 -0.00013 C7 1 0.545814 0.492335 0.891797 11.00000 0.02497 0.02084 = 0.02111 0.00147 -0.00061 0.00300 C8 1 0.500000 0.455213 0.906171 10.50000 0.02575 0.01934 = 0.02339 0.00239 0.00000 0.00000 AFIX 43 H8 2 0.499999 0.404661 0.925744 10.50000 -1.20000 AFIX 0 C9 1 0.500000 0.601119 0.846770 10.50000 0.02537 0.01917 = 0.02199 0.00355 0.00000 0.00000 AFIX 43 H9 2 0.499999 0.651101 0.825404 10.50000 -1.20000 AFIX 0 C10 1 0.546866 0.566262 0.861670 11.00000 0.02333 0.02101 = 0.02103 0.00119 0.00147 -0.00014 C11 1 0.596548 0.607650 0.847102 11.00000 0.02479 0.02003 = 0.02073 -0.00021 -0.00059 -0.00004 C12 1 0.597239 0.649018 0.762904 11.00000 0.02166 0.02375 = 0.02272 0.00236 0.00004 -0.00045 C13 1 0.595983 0.620127 0.681160 11.00000 0.03323 0.02921 = 0.02444 -0.00195 0.00179 0.00136 AFIX 43 H13 2 0.596179 0.567390 0.671471 11.00000 -1.20000 AFIX 0 C14 1 0.594427 0.670505 0.613750 11.00000 0.03946 0.03554 = 0.01986 0.00210 -0.00019 -0.00213 AFIX 43 H14 2 0.594309 0.651786 0.557108 11.00000 -1.20000 AFIX 0 C15 1 0.593035 0.747933 0.627256 11.00000 0.04243 0.03283 = 0.02603 0.01009 -0.00286 -0.00560 AFIX 43 H15 2 0.591539 0.781293 0.580083 11.00000 -1.20000 AFIX 0 C16 1 0.593830 0.776375 0.709459 11.00000 0.03999 0.02379 = 0.03142 0.00521 -0.00189 -0.00604 AFIX 43 H16 2 0.592651 0.828980 0.719845 11.00000 -1.20000 AFIX 0 C17 1 0.596413 0.725128 0.776007 11.00000 0.02527 0.02414 = 0.02444 0.00234 0.00018 -0.00272 C18 1 0.597773 0.739015 0.868827 11.00000 0.03095 0.02254 = 0.02519 0.00006 -0.00038 -0.00282 C19 1 0.821673 0.444440 0.903322 11.00000 0.02551 0.03447 = 0.03009 0.00083 -0.00173 0.00530 AFIX 23 H19A 2 0.845844 0.415732 0.939526 11.00000 -1.20000 H19B 2 0.825396 0.498359 0.917769 11.00000 -1.20000 AFIX 0 C20 1 0.836007 0.433059 0.810938 11.00000 0.03550 0.03485 = 0.03430 0.00056 0.00533 0.00157 AFIX 33 H20A 2 0.871399 0.449941 0.801694 11.00000 -1.20000 H20B 2 0.833185 0.379599 0.796506 11.00000 -1.20000 H20C 2 0.812728 0.462262 0.774739 11.00000 -1.20000 AFIX 0 C21 1 0.761527 0.341981 0.945032 11.00000 0.03208 0.03355 = 0.03134 0.01122 0.00391 0.01028 AFIX 23 H21A 2 0.733847 0.339005 0.988107 11.00000 -1.20000 H21B 2 0.793359 0.322714 0.971718 11.00000 -1.20000 AFIX 0 C22 1 0.747566 0.290985 0.870697 11.00000 0.04653 0.02834 = 0.03836 0.00609 0.00680 0.00564 AFIX 33 H22A 2 0.743041 0.239379 0.891278 11.00000 -1.20000 H22B 2 0.715523 0.308536 0.844692 11.00000 -1.20000 H22C 2 0.775148 0.292214 0.828273 11.00000 -1.20000 AFIX 0 HKLF 4 REM No121 REM R1 = 0.0662 for 4047 Fo > 4sig(Fo) and 0.0706 for all 4281 data REM 229 parameters refined using 0 restraints END WGHT 0.0948 5.2289 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, y-1/2, z HTAB C19 O3_$1 REM Highest difference peak 0.379, deepest hole -0.239, 1-sigma level 0.062 Q1 1 0.0640 0.5000 0.0000 10.50000 0.05 0.38 Q2 1 0.0208 0.4804 -0.0308 11.00000 0.05 0.35 Q3 1 0.0000 0.5374 -0.0055 10.50000 0.05 0.34 Q4 1 0.0079 0.4261 -0.0248 11.00000 0.05 0.32 Q5 1 0.0000 0.4948 0.0566 10.50000 0.05 0.31 Q6 1 0.0000 0.4196 -0.0752 10.50000 0.05 0.30 Q7 1 0.0000 0.4560 -0.1747 10.50000 0.05 0.29 Q8 1 0.6003 0.5861 0.7299 11.00000 0.05 0.28 Q9 1 0.0000 0.6286 0.0550 10.50000 0.05 0.25 Q10 1 0.0296 0.4157 -0.0835 11.00000 0.05 0.24 Q11 1 0.8114 0.4245 0.8503 11.00000 0.05 0.23 Q12 1 0.5958 0.6698 0.8340 11.00000 0.05 0.23 Q13 1 0.0000 0.4095 -0.1427 10.50000 0.05 0.22 Q14 1 0.6200 0.5809 0.8582 11.00000 0.05 0.22 Q15 1 0.6376 0.5219 0.8745 11.00000 0.05 0.22 Q16 1 0.0000 0.2547 0.1452 10.50000 0.05 0.21 Q17 1 0.7222 0.2429 0.8800 11.00000 0.05 0.20 Q18 1 0.0311 0.4393 -0.1272 11.00000 0.05 0.19 Q19 1 0.0000 0.3774 -0.1106 10.50000 0.05 0.19 Q20 1 0.5986 0.6196 0.8013 11.00000 0.05 0.19 Q21 1 0.8593 0.4770 0.9119 11.00000 0.05 0.18 Q22 1 0.5738 0.8269 0.8367 11.00000 0.05 0.18 Q23 1 0.5700 0.5885 0.8672 11.00000 0.05 0.17 Q24 1 0.5971 0.7289 0.8084 11.00000 0.05 0.17 Q25 1 0.7148 0.5605 0.8660 11.00000 0.05 0.17 ; _shelxl_hkl_file ; -2 -2 1 840.95 8.64 2 -2 -1 900.36 8.55 2 2 1 844.45 9.63 -2 2 1 836.21 8.33 -2 2 1 894.65 8.58 4 0 1 0.79 1.20 4 0 1 1.02 1.31 4 0 -1 1.90 1.33 -4 0 -1 0.32 0.54 -4 0 1 0.44 0.80 -4 0 1 0.77 1.04 4 0 1 0.23 0.50 -4 0 -1 0.17 0.70 -4 0 1 0.47 1.13 4 0 -1 0.43 0.94 -4 0 -1 0.21 1.10 4 0 1 0.33 0.38 -4 0 -1 0.52 1.26 0 -2 -2 1319.54 12.44 0 2 2 1362.21 13.81 0 -2 -2 1379.13 13.92 0 2 2 1421.36 14.15 0 -2 2 1302.85 13.07 0 2 -2 1325.21 13.37 0 -2 2 1337.64 13.44 0 -2 2 1425.38 14.08 1 -3 0 1.07 1.45 1 -3 0 1.08 0.75 -1 -3 0 0.90 0.70 1 -3 0 -0.00 0.30 -1 -3 0 1.06 1.26 1 3 0 1.47 1.16 1 -3 0 0.83 1.00 -1 3 0 0.89 1.65 1 3 0 1.27 1.11 1 -3 0 0.37 0.73 -1 -3 0 1.08 0.89 1 3 0 0.81 0.80 -1 -3 0 0.47 0.78 -1 3 0 0.66 1.04 -3 -1 -2 139.98 2.95 -3 1 -2 151.95 2.19 -3 1 -2 151.57 3.12 3 1 2 149.08 3.79 3 -1 -2 136.82 2.77 -3 1 2 154.48 4.61 3 1 -2 153.56 3.17 3 -1 2 157.61 2.18 -3 1 -2 154.75 2.68 -3 -1 2 148.12 4.45 3 1 2 152.52 1.83 3 -1 2 145.22 2.64 3 -1 2 161.05 3.04 3 1 -2 159.42 2.78 -3 1 2 157.77 2.11 3 -1 -2 153.93 2.48 3 1 -2 154.10 2.28 -3 1 2 151.75 1.99 -3 -1 -2 149.53 4.39 -3 1 2 152.03 2.74 3 1 2 139.30 2.76 -3 -1 2 158.20 2.72 3 -1 2 163.37 2.71 3 1 -2 153.62 2.25 -3 -1 2 145.72 2.04 3 1 2 151.31 2.99 -3 -1 -2 146.54 1.78 1 3 1 394.90 4.72 1 -3 1 384.11 5.32 -1 3 1 408.21 4.99 -1 3 -1 419.51 6.00 1 3 1 390.42 4.76 1 3 -1 389.64 4.38 -1 3 1 368.68 4.65 1 -3 -1 407.45 5.14 1 3 1 377.83 4.09 1 3 -1 402.55 5.08 -1 -3 -1 403.57 5.22 -1 -3 1 379.45 4.28 -1 3 -1 392.65 4.58 -1 3 1 416.31 5.05 -1 -3 1 410.16 4.93 1 3 -1 405.86 4.97 1 -3 1 397.47 5.29 -1 3 -1 407.68 5.70 -1 -3 1 420.03 5.69 -1 3 -1 396.53 4.77 1 -3 -1 399.49 5.30 -2 -2 2 253.46 3.39 -2 2 -2 258.38 3.83 -2 -2 2 246.33 3.72 2 -2 2 248.93 3.20 -2 2 -2 227.75 3.10 -2 -2 -2 225.63 3.81 -2 2 2 241.72 2.69 2 -2 -2 254.44 3.04 -2 -2 -2 249.30 3.11 2 2 2 244.18 3.17 2 2 2 232.16 3.62 -2 2 -2 234.42 3.64 2 -2 2 240.70 3.74 -2 2 2 230.83 4.19 -2 2 -2 234.49 3.65 -2 2 2 248.64 3.65 -2 -2 -2 225.93 3.07 -2 -2 2 236.90 2.76 2 -2 -2 242.62 3.79 2 2 -2 243.82 3.52 2 2 2 243.27 3.11 -2 2 2 249.39 3.32 2 2 -2 243.52 4.51 2 -2 -2 258.05 3.62 2 -2 2 249.65 3.81 -2 -2 -2 245.17 5.77 4 2 0 3220.03 30.71 -4 -2 0 3149.78 30.42 4 -2 0 3036.06 29.00 -4 -2 0 3023.04 28.77 4 -2 0 3176.89 29.79 -4 2 0 3047.69 28.69 -4 2 0 3173.07 30.12 -4 2 0 3178.28 30.53 4 2 0 3239.86 30.72 -4 2 0 3085.61 29.20 4 -2 0 3251.43 31.11 0 0 -3 1.19 0.88 0 0 3 0.93 0.89 0 0 3 0.36 0.42 0 0 3 0.40 1.22 0 0 3 3.25 1.81 0 0 3 0.09 0.51 0 0 3 1.33 1.37 4 0 2 2157.33 21.13 4 0 -2 2134.10 20.58 -4 0 2 2133.00 20.55 -4 0 2 2070.96 19.14 -4 0 -2 2077.41 20.48 4 0 2 2099.07 19.72 -4 0 2 2035.04 20.26 4 0 -2 2041.52 20.42 4 0 2 2135.09 20.83 -4 0 -2 2155.02 20.27 -5 1 0 0.11 0.40 -5 1 0 0.54 0.59 5 -1 0 0.83 1.25 -5 -1 0 0.72 1.16 5 1 0 0.85 1.08 -5 -1 0 1.02 1.07 5 -1 0 -0.13 0.57 -5 1 0 0.21 0.77 5 1 0 0.95 0.72 5 1 0 0.55 1.06 -5 -1 0 0.21 0.94 5 -1 0 1.09 1.07 5 -1 0 0.61 0.78 4 2 -1 1359.35 13.71 -4 -2 -1 1384.03 14.22 4 2 -1 1273.75 13.41 4 2 -1 1321.62 12.94 -4 2 1 1386.56 13.47 -4 -2 1 1292.36 12.92 -4 2 1 1310.18 12.70 4 2 -1 1357.62 13.64 -4 -2 -1 1321.51 13.51 4 2 1 1293.00 12.94 -4 -2 1 1329.84 13.26 -4 -2 -1 1290.27 12.77 4 -2 1 1338.82 13.62 -1 1 -3 1255.54 12.18 -1 -1 -3 1217.34 12.47 -1 1 -3 1235.49 12.61 1 -1 3 1282.96 13.33 1 -1 3 1187.15 12.37 -1 -1 3 1290.46 12.28 -1 1 3 1215.90 12.21 1 1 -3 1273.91 12.09 1 1 3 1304.30 13.23 1 -1 -3 1280.31 12.82 -1 1 3 1224.85 12.43 1 -1 -3 1232.01 12.63 1 1 -3 1266.59 12.84 1 1 3 1277.35 12.11 1 1 -3 1307.24 13.55 -1 -1 -3 1289.80 13.30 1 -1 -3 1284.10 12.93 -1 -1 -3 1309.06 12.53 -1 -1 3 1211.68 12.36 -1 1 -3 1232.01 12.05 1 -1 3 1204.44 12.09 -3 3 0 1.25 1.39 3 3 0 2.64 1.95 3 -3 0 1.53 1.03 3 3 0 0.86 0.88 3 -3 0 2.46 1.82 -3 -3 0 1.02 1.02 -3 3 0 2.06 1.06 3 3 0 0.63 1.55 -3 -3 0 0.56 0.57 -3 3 0 0.97 0.65 -3 3 0 2.01 1.36 -3 -3 0 1.77 1.54 3 -3 0 1.25 0.72 3 -3 0 0.63 1.35 3 3 0 1.53 0.93 -3 -3 0 0.57 0.59 -2 0 3 0.25 0.41 -2 0 3 0.68 0.76 2 0 3 -0.02 1.26 2 0 -3 0.62 0.47 -2 0 -3 0.21 0.24 -2 0 -3 0.55 0.97 2 0 -3 0.61 0.59 2 0 3 0.33 0.93 2 0 3 0.39 0.32 -2 0 3 0.29 0.74 2 0 3 0.40 0.79 -2 0 3 0.81 1.34 -2 0 -3 0.48 0.46 -5 -1 1 244.07 4.06 -5 -1 -1 231.60 3.30 -5 1 1 241.81 4.11 -5 1 -1 230.74 3.24 5 -1 1 247.49 3.54 5 1 -1 222.57 3.33 -5 1 1 235.18 3.60 5 -1 -1 233.73 4.08 -5 -1 -1 233.70 3.45 -5 -1 1 229.34 3.74 -5 1 1 242.73 2.68 5 -1 1 235.92 3.56 -5 -1 -1 226.86 3.28 5 1 1 235.55 3.66 5 -1 1 234.18 3.66 5 -1 -1 229.95 3.74 -5 1 -1 245.46 4.02 -5 -1 1 237.31 4.25 5 1 1 239.37 3.53 -5 1 -1 245.93 3.53 5 -1 1 229.85 3.54 -5 -1 -1 254.11 4.09 5 -1 -1 236.69 2.63 5 1 -1 238.13 2.89 -5 -1 1 230.40 2.79 5 1 1 233.26 3.57 5 1 -1 253.33 4.05 -5 -1 1 248.64 3.55 -5 1 1 252.27 3.49 -3 -3 1 180.48 4.44 3 3 -1 176.74 2.99 -3 -3 1 167.79 3.45 3 -3 1 179.25 3.96 -3 3 1 162.32 5.28 -3 3 1 173.22 2.95 -3 3 -1 184.25 2.94 3 -3 1 186.71 3.13 3 -3 -1 168.96 3.37 3 -3 1 184.35 3.01 3 3 -1 178.00 3.21 -3 -3 -1 193.32 3.22 3 3 1 189.74 3.57 -3 -3 1 180.33 4.12 3 3 1 179.77 2.73 3 -3 -1 173.01 3.69 -3 -3 -1 177.82 3.90 -3 3 1 179.91 2.82 -3 3 -1 180.53 4.29 -3 3 -1 183.74 4.30 1 -3 2 436.03 4.98 1 3 -2 431.56 4.67 -1 3 -2 424.52 4.68 1 -3 2 442.10 5.42 1 3 2 427.09 5.29 -1 -3 -2 427.66 8.02 -1 3 2 434.49 5.32 -1 -3 2 404.05 4.83 -1 -3 2 448.24 5.42 1 3 -2 413.04 5.02 -1 3 2 415.01 5.84 1 3 2 450.35 6.23 1 -3 -2 404.66 5.30 -1 -3 2 421.55 4.38 1 3 -2 420.22 5.40 -1 3 2 426.70 5.34 -1 -3 -2 402.30 5.13 1 -3 2 432.12 5.27 -1 3 -2 413.63 6.05 1 3 2 423.61 4.99 0 -2 3 1964.05 19.40 0 -2 3 1882.22 17.49 0 2 3 1837.22 18.24 0 2 -3 1921.94 19.43 0 2 3 1879.50 17.87 0 -2 3 1866.54 18.63 0 -2 -3 1925.35 18.33 0 2 3 1883.76 18.82 0 2 3 1898.71 18.26 0 2 3 1972.42 19.58 0 -2 -3 1967.25 18.94 0 4 0 1298.35 12.98 0 -4 0 1395.28 14.11 0 -4 0 1392.16 14.92 0 -4 0 1309.45 13.03 0 4 0 1306.59 12.83 -4 2 -2 15.56 3.38 4 2 2 20.18 6.89 -4 -2 2 16.72 2.08 -4 -2 -2 14.20 1.97 4 2 -2 12.49 1.72 -4 -2 2 18.72 5.53 4 2 2 14.03 1.05 -4 2 2 13.85 0.85 4 -2 -2 14.80 1.37 4 -2 2 14.60 1.55 4 2 -2 12.81 1.18 -4 2 -2 15.23 4.78 -4 -2 -2 15.54 2.04 -4 2 -2 13.70 1.23 4 -2 2 15.27 1.18 -4 2 2 16.36 1.98 4 -2 -2 14.41 1.83 4 -2 2 18.53 5.56 -4 -2 -2 14.91 1.26 4 2 2 15.89 1.56 -4 2 2 13.75 1.34 4 -2 -2 14.68 0.98 -4 -2 2 16.98 2.60 4 2 -2 15.59 1.78 -4 -2 2 14.48 1.21 4 2 2 13.02 1.78 4 2 -2 15.08 0.85 -4 2 -2 16.19 1.92 4 2 2 14.37 1.81 4 -2 -2 13.74 1.33 -4 2 2 15.50 2.48 -3 1 3 11.04 1.87 3 1 3 14.05 2.36 3 1 -3 13.66 1.86 3 -1 -3 14.22 2.96 3 -1 3 16.40 5.60 -3 1 -3 15.17 2.99 -3 1 -3 14.71 3.20 -3 1 3 15.15 2.78 -3 1 3 14.37 1.06 3 -1 3 8.48 2.52 3 1 -3 13.44 2.50 -3 -1 3 9.63 0.95 3 1 3 13.09 1.95 -3 1 -3 10.94 2.37 -3 1 3 11.61 1.12 3 -1 3 14.35 4.20 -3 1 -3 13.35 1.81 3 -1 3 12.82 1.34 -3 -1 3 12.98 4.78 3 -1 -3 14.21 1.87 -3 -1 -3 12.74 1.22 -3 -1 3 14.22 3.11 3 1 3 12.21 1.34 -3 -1 -3 14.95 4.85 3 -1 -3 11.47 1.10 -3 1 3 12.29 1.65 3 1 -3 12.62 1.03 -3 -1 3 11.44 1.30 6 0 011808.89 20.49 6 0 011700.94 108.36 0 4 1 322.82 3.57 0 -4 1 321.92 4.67 0 -4 -1 336.01 4.68 0 4 1 342.29 4.42 0 4 -1 321.87 4.31 0 -4 1 322.04 4.21 0 4 -1 318.52 4.61 0 4 -1 327.78 4.56 0 -4 -1 321.63 3.54 0 -4 1 334.23 4.36 0 -4 1 344.48 4.50 0 4 1 319.19 4.98 0 -4 -1 319.22 4.24 0 4 -1 329.56 4.19 -2 -2 3 553.15 6.26 -2 2 3 541.42 6.26 2 -2 -3 534.19 6.34 -2 -2 -3 580.03 6.91 2 -2 3 569.94 7.28 2 2 3 573.33 7.03 2 -2 -3 553.20 6.02 -2 -2 -3 556.98 6.25 2 2 -3 536.00 7.39 -2 2 -3 534.85 6.60 -2 2 3 547.88 6.43 -2 -2 3 536.92 6.32 -2 2 3 570.32 6.22 -2 -2 3 537.05 5.14 -2 -2 3 581.47 6.80 2 2 3 548.66 5.59 2 -2 3 526.42 5.75 -2 2 -3 539.92 6.32 -2 2 -3 581.53 7.37 -2 -2 -3 555.20 5.64 2 -2 -3 548.21 7.84 2 2 3 539.03 6.35 2 -2 3 557.96 6.17 2 2 -3 559.30 6.45 5 -1 -2 38.82 2.48 -5 -1 -2 35.61 2.62 -5 -1 2 39.19 2.22 5 -1 2 36.25 2.33 -5 1 -2 35.40 1.85 -5 -1 -2 32.76 2.04 5 -1 -2 35.40 3.63 -5 1 2 35.88 1.83 -5 1 2 32.12 1.66 -5 1 -2 35.74 1.66 5 -1 2 33.79 1.79 5 1 -2 40.26 3.02 -5 -1 -2 38.02 1.53 -5 -1 2 35.55 1.39 -5 1 2 35.26 1.20 -5 -1 2 34.90 2.76 -5 -1 -2 33.94 2.17 5 1 -2 38.70 1.81 -5 -1 2 30.40 1.77 -5 1 2 32.65 1.76 5 1 2 37.26 1.88 5 -1 2 38.75 4.17 5 -1 2 38.18 1.95 -5 -1 2 35.10 1.77 5 1 2 33.56 2.43 -5 1 -2 36.08 4.31 5 1 -2 34.64 1.64 -2 4 0 123.17 2.97 2 4 0 127.34 2.47 -2 -4 0 122.75 2.72 2 -4 0 141.90 3.25 2 4 0 127.04 2.83 -2 4 0 134.86 2.71 2 -4 0 131.71 2.06 -2 4 0 126.85 2.24 -2 -4 0 121.59 2.21 2 4 0 132.78 2.51 -2 -4 0 136.57 2.59 -2 4 0 123.06 2.60 2 4 0 123.83 2.46 -2 -4 0 121.39 3.10 -6 0 1 1.40 1.11 6 0 -1 1.18 1.44 -6 0 1 0.63 0.81 6 0 1 1.44 0.93 -6 0 -1 -0.73 1.30 -6 0 1 1.28 0.62 -6 0 -1 0.22 0.56 -6 0 -1 0.14 1.27 6 0 1 0.90 1.42 6 0 -1 -0.69 1.54 6 0 -1 0.40 0.52 6 0 1 0.62 1.83 6 0 -1 0.20 0.42 -6 0 -1 0.86 0.52 -3 -3 -2 112.86 2.07 3 -3 2 113.00 2.17 -3 -3 -2 110.51 3.47 -3 -3 2 112.64 1.92 -3 3 2 104.99 2.95 -3 3 2 106.08 3.10 3 3 -2 107.43 2.45 -3 -3 -2 105.40 3.11 3 -3 2 108.63 3.39 3 3 -2 107.09 2.50 3 -3 -2 110.50 3.62 -3 -3 2 117.46 2.12 -3 -3 2 103.78 2.80 -3 3 2 110.67 2.04 -3 3 -2 107.65 2.86 -3 3 2 113.64 3.62 -3 3 -2 102.31 3.67 3 3 2 108.90 1.95 -3 -3 -2 109.20 2.08 -3 3 -2 113.56 2.24 3 -3 2 114.39 2.35 3 -3 -2 116.94 4.65 -3 3 -2 101.50 2.56 3 3 -2 118.83 2.81 3 -3 -2 103.79 1.64 -3 -3 2 112.32 2.26 -4 0 3 0.39 0.54 -4 0 3 0.56 0.90 4 0 3 0.74 0.97 -4 0 -3 0.08 0.24 4 0 3 1.32 0.82 4 0 3 0.07 0.18 -4 0 -3 0.06 1.10 4 0 -3 0.04 0.46 4 0 -3 0.73 1.11 4 0 -3 0.36 1.15 -4 0 3 0.91 0.70 -4 0 3 -0.15 1.04 4 0 3 0.26 0.54 2 -4 1 114.08 3.69 2 4 -1 115.71 2.51 -2 -4 1 117.08 2.26 2 4 1 115.89 1.96 2 -4 -1 122.63 1.91 -2 -4 -1 126.51 2.83 -2 4 -1 122.77 2.45 -2 4 -1 115.96 4.28 2 -4 1 117.34 2.72 2 4 -1 127.32 2.84 -2 -4 1 108.15 2.27 -2 4 1 122.47 1.91 2 4 -1 115.42 2.44 -2 4 1 124.39 2.42 2 -4 -1 120.73 2.32 2 -4 -1 114.55 2.85 -2 4 1 118.15 2.34 -2 -4 1 113.50 2.05 2 4 1 106.34 2.91 -2 -4 -1 108.57 2.44 2 4 -1 122.17 2.48 2 4 1 108.98 2.56 -2 -4 -1 118.41 2.56 -2 4 -1 119.56 2.54 -2 4 1 104.47 2.30 2 -4 -1 116.31 2.79 2 -4 1 123.96 2.45 -2 -4 -1 106.27 2.86 -5 3 0 1.10 0.79 5 3 0 1.28 0.75 -5 3 0 0.48 0.94 -5 -3 0 1.51 1.49 -5 -3 0 0.92 0.97 5 -3 0 1.16 1.09 5 -3 0 1.85 1.78 5 -3 0 0.43 0.76 5 3 0 -0.11 1.15 5 3 0 0.36 0.80 -5 3 0 1.62 0.66 5 3 0 1.41 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531.32 7.41 6 -2 4 560.19 7.52 -6 -2 -4 549.63 5.86 -6 -2 -4 553.80 5.59 -6 2 -4 533.75 6.84 6 2 -4 534.17 6.19 -6 -2 -4 557.71 7.85 -6 -2 4 572.26 8.34 6 2 4 576.70 7.44 -6 2 -4 560.03 7.30 -6 -2 4 533.39 7.40 -6 2 4 537.19 5.95 -6 -2 4 574.74 7.77 6 -2 -4 546.18 7.10 6 2 4 575.78 8.68 6 -2 4 524.72 7.24 6 -2 -4 545.35 6.37 -6 -2 4 580.99 6.73 -6 2 -4 548.63 6.09 -6 2 4 533.07 6.15 -6 -2 4 535.69 6.17 6 2 -4 573.75 6.60 6 -2 4 542.87 6.09 -8 0 -3 0.24 0.45 -8 0 3 -0.02 1.35 8 0 3 0.31 0.34 8 0 -3 0.15 0.93 8 0 3 -0.07 1.96 -8 0 3 -0.71 1.13 8 0 -3 -0.02 1.32 -8 0 3 1.05 1.39 -8 0 -3 -0.15 1.06 8 0 -3 0.51 0.91 8 0 3 0.52 0.94 -8 0 -3 0.47 1.01 8 0 3 0.53 0.96 1 3 5 1894.07 18.78 -1 -3 -5 1818.26 17.88 -1 3 5 1827.71 18.11 -1 -3 5 1841.58 19.47 -1 3 5 1829.40 17.84 1 -3 5 1907.55 19.98 1 3 5 1753.92 19.17 1 -3 5 1868.81 19.75 -1 -3 5 1837.99 19.22 -1 -3 5 1866.93 17.30 -1 -3 -5 1903.05 19.86 1 3 -5 1787.30 18.38 -1 3 -5 1847.55 18.55 -1 -3 5 1819.63 19.71 1 3 -5 1881.14 19.92 1 3 5 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5.03 2.47 1 15 -5 8.27 2.80 -1 15 5 4.53 1.01 1 -15 5 3.29 2.08 15 -7 9 2.02 3.09 15 -7 -9 1.41 1.02 -15 -7 9 3.26 2.18 15 -7 9 2.98 1.37 15 -7 -9 3.75 2.35 -15 7 -9 3.68 2.55 -15 -7 9 4.44 3.29 15 7 9 2.54 2.72 -15 7 9 2.56 2.13 15 7 9 1.35 2.77 -15 7 9 1.77 0.80 15 7 -9 0.77 1.89 -15 7 -9 2.67 2.59 15 7 -9 2.35 2.10 -15 -7 -9 1.59 2.40 -15 -7 -9 1.54 0.84 22 0 5 1.19 2.02 -22 0 -5 1.03 3.66 -22 0 5 1.37 3.73 22 0 5 -0.83 2.39 -22 0 -5 0.54 1.70 22 0 -5 2.39 2.05 2 -16 0 48.21 2.34 2 16 0 62.32 7.71 -2 16 0 54.28 7.34 -2 16 0 54.22 7.16 -2 -16 0 49.15 3.54 2 -16 0 50.67 5.56 -2 -16 0 54.49 8.06 -2 -16 0 50.68 4.04 -8 14 -5 7.86 2.77 -8 14 -5 6.84 2.25 -8 -14 -5 5.87 1.23 -8 -14 5 6.02 3.22 -8 -14 5 6.19 4.28 8 -14 5 7.05 2.07 8 -14 -5 7.77 3.57 8 14 -5 6.42 5.70 -8 14 5 14.78 6.64 -8 -14 -5 6.39 2.61 8 14 5 5.45 2.38 8 14 5 8.07 4.05 8 -14 5 12.38 4.64 -8 14 5 6.49 4.37 15 -11 5 3.06 2.38 15 11 5 2.06 2.76 -15 -11 5 4.04 1.87 -15 11 -5 3.28 2.27 -15 -11 -5 1.59 1.57 15 -11 -5 2.18 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8.75 3.21 12 6 -11 7.13 3.47 -12 6 11 5.80 3.23 -4 0 -14 41.85 5.54 4 0 -14 32.74 5.99 -4 0 -14 33.52 4.32 -4 0 14 30.57 6.22 4 0 14 25.49 1.16 -4 0 14 27.87 11.67 -4 0 14 29.14 6.60 4 0 14 32.90 4.12 0 -14 -7 276.50 16.13 0 14 -7 265.72 10.85 0 -14 -7 272.90 11.69 0 -14 7 279.94 11.83 0 14 -7 297.91 14.86 0 14 7 271.11 17.46 0 -14 7 282.15 12.13 -13 5 11 1.03 0.79 13 -5 11 2.72 2.49 13 -5 -11 1.32 1.07 13 5 11 -0.31 1.66 13 5 -11 0.53 1.33 -13 5 -11 0.58 1.58 13 5 11 -0.73 3.85 13 5 -11 4.03 3.28 -13 -5 -11 -0.12 3.12 -13 5 -11 1.77 1.56 -13 -5 11 0.58 0.57 13 -5 -11 2.41 2.51 13 -5 11 0.68 0.74 -13 5 11 -0.69 2.14 -13 -5 11 3.29 1.59 -18 -2 9 12.76 4.28 -18 -2 9 9.75 4.85 -18 2 9 12.44 5.75 -18 2 -9 13.92 5.17 18 -2 9 10.37 3.86 -18 2 -9 11.56 4.28 18 -2 -9 16.17 6.25 18 2 -9 15.51 8.26 -18 -2 -9 14.17 6.59 18 2 9 14.25 7.68 18 -2 9 9.57 4.22 18 -2 -9 15.58 6.50 18 2 9 11.98 4.20 -7 9 -11 160.03 10.94 -7 -9 -11 147.60 6.45 7 -9 -11 157.29 11.41 7 -9 11 166.11 8.76 7 9 11 188.06 7.55 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16.28 16 -6 -9 70.97 3.73 16 6 -9 64.99 5.72 14 -8 9 19.22 2.85 14 -8 9 25.10 15.18 -14 8 -9 26.89 4.96 14 -8 -9 22.51 2.00 14 8 -9 22.56 10.30 -14 8 9 22.01 2.59 14 8 9 23.01 9.54 -14 -8 -9 24.49 12.57 -14 -8 9 23.77 8.26 14 -8 -9 18.33 14.07 -14 -8 9 18.29 2.42 14 8 -9 17.24 6.44 -14 8 -9 26.37 10.65 -14 -8 -9 21.30 2.94 14 8 9 22.04 2.87 -14 8 9 24.83 7.34 -23 -1 3 4.36 2.42 -23 -1 -3 3.17 1.86 -23 1 -3 2.83 2.46 -23 1 3 2.16 1.96 23 1 3 1.73 1.02 23 -1 3 2.03 1.71 23 -1 -3 1.05 2.47 -23 -1 -3 6.81 3.61 23 1 3 -1.06 2.92 23 1 -3 4.90 3.09 -23 -1 3 1.28 1.68 23 -1 3 3.06 2.90 23 -1 3 6.00 1.40 23 -1 -3 1.68 2.15 -12 8 -10 394.06 19.45 12 -8 -10 408.17 15.38 12 -8 10 468.99 19.67 -12 8 10 395.31 20.81 12 8 -10 406.47 15.96 -12 -8 -10 422.66 17.15 12 -8 -10 430.71 19.48 -12 8 -10 407.64 19.78 12 8 10 470.89 19.23 12 -8 10 420.39 17.44 -12 -8 10 465.66 19.92 12 8 -10 457.26 21.34 -12 8 10 412.28 15.93 12 8 10 433.18 17.91 -13 13 -3 63.32 11.08 -13 -13 3 63.03 6.11 -13 -13 -3 75.75 5.09 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7.25 -22 6 0 45.18 5.81 -22 -6 0 68.27 4.89 -22 6 0 65.09 7.36 22 6 0 51.21 5.90 -22 2 5 169.59 16.05 22 -2 5 158.53 10.80 22 -2 -5 157.64 9.33 -22 -2 5 148.40 8.09 22 -2 5 140.72 9.08 -22 2 -5 156.51 8.75 22 2 5 154.40 7.76 -22 -2 -5 146.15 10.04 22 -2 -5 159.82 7.83 22 2 5 144.20 8.26 -22 2 -5 152.98 10.49 22 2 -5 167.01 13.86 -22 -2 -5 143.53 13.71 -22 -2 5 156.10 8.70 -17 -9 6 8.44 4.49 -17 9 6 10.23 3.69 17 9 -6 12.67 4.39 -17 -9 -6 10.78 4.66 17 -9 -6 15.30 6.89 -17 9 6 14.65 5.00 -17 -9 6 14.41 7.18 17 9 -6 9.50 3.61 -17 9 -6 10.26 4.03 -17 -9 -6 11.36 4.51 17 -9 6 10.45 3.04 17 -9 6 12.58 4.04 17 9 6 10.98 4.26 17 -9 -6 8.72 3.48 17 9 6 10.46 5.06 -20 8 -3 11.30 5.38 20 -8 3 9.35 5.17 -20 8 3 9.39 3.59 -20 8 -3 6.67 2.76 20 -8 -3 9.03 3.15 20 -8 3 10.56 2.94 -20 8 3 8.98 2.25 20 8 3 6.97 3.12 20 8 -3 8.23 4.02 20 8 -3 7.58 3.23 -20 -8 -3 8.05 5.62 -20 -8 3 10.88 5.16 -20 -8 -3 8.58 3.73 -20 -8 3 9.53 3.80 20 -8 -3 5.40 2.79 20 8 3 9.27 3.50 -22 4 4 79.00 5.87 -22 4 -4 75.44 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24.24 10.50 22 -8 -4 24.39 3.66 -22 8 -4 21.42 6.81 22 8 -4 24.98 10.35 22 -8 -4 20.77 9.19 -8 8 -13 7.49 2.73 8 8 13 11.41 5.67 -8 8 -13 15.44 10.41 8 -8 13 10.26 1.84 -8 8 13 7.01 4.24 -8 -8 -13 10.09 3.27 -8 -8 13 12.41 5.63 8 8 -13 10.09 5.75 -8 8 13 10.57 4.72 8 8 -13 16.23 6.44 8 -8 -13 13.95 6.73 8 -8 13 10.51 6.42 8 8 13 8.05 3.60 -16 6 -11 7.43 1.97 16 6 11 10.73 5.85 -16 -6 11 8.50 3.02 16 6 -11 9.84 4.45 16 -6 -11 8.72 2.50 16 6 11 8.93 3.95 16 -6 11 9.68 4.69 16 -6 -11 9.86 5.67 16 6 -11 8.06 2.98 16 -6 11 5.26 4.50 -16 -6 -11 8.51 4.28 -16 6 -11 10.72 3.85 -16 6 11 10.31 5.93 14 8 11 16.71 7.40 -14 8 11 14.70 7.30 14 -8 11 12.50 4.41 -14 -8 -11 9.53 6.95 -14 8 -11 13.57 5.75 14 8 -11 18.66 5.24 -14 8 11 13.08 2.81 -14 8 -11 10.41 5.04 14 8 -11 14.19 5.20 14 8 11 12.37 2.93 14 -8 -11 15.38 3.76 14 -8 -11 18.98 7.32 -14 -8 11 17.41 9.27 14 -8 11 16.84 10.30 -21 1 9 57.48 7.70 -21 1 9 79.11 6.25 -21 -1 9 79.69 6.35 21 -1 9 73.86 6.17 -21 1 -9 71.01 11.59 -21 -1 -9 84.22 8.12 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16.31 8.97 -23 3 8 19.66 10.82 -24 -8 -2 9.81 4.14 24 -8 -2 9.51 3.05 24 -8 2 8.82 4.26 -24 -8 2 12.26 4.39 -24 8 -2 6.00 3.95 -24 8 2 13.90 6.15 -24 8 -2 14.24 2.03 24 8 -2 8.42 3.75 24 8 2 10.43 4.41 24 8 -2 11.02 4.93 -24 -8 2 10.06 6.08 24 -8 -2 9.81 4.67 -24 -8 -2 9.63 4.04 24 -8 2 12.98 5.19 24 8 2 7.38 3.28 1 -7 15 96.15 4.34 1 -7 15 87.71 6.90 -1 7 15 103.25 6.96 -1 7 15 80.83 3.14 -1 -7 15 100.48 5.62 1 7 -15 94.91 11.57 -1 7 -15 98.04 7.64 1 7 15 96.67 3.97 -1 -7 15 91.32 4.44 1 7 15 110.06 5.50 -1 -7 -15 92.07 4.45 1 -7 -15 86.11 7.68 -17 11 -8 1.95 2.33 17 -11 -8 4.87 2.37 17 11 -8 17.22 3.71 17 11 -8 0.62 1.94 -17 -11 8 3.88 2.98 17 11 8 0.06 1.19 17 11 8 1.78 3.04 17 -11 8 -1.00 1.57 17 -11 8 1.00 1.51 -17 -11 -8 0.78 0.87 -17 11 -8 2.34 2.50 -17 11 8 1.88 1.82 -17 -11 -8 1.67 3.14 9 7 -14 33.91 10.09 -9 -7 -14 22.19 12.58 -9 7 -14 17.78 6.37 9 -7 14 27.73 12.38 9 -7 -14 21.83 8.32 9 7 14 24.55 3.39 -9 7 -14 22.38 9.16 9 7 -14 21.62 10.13 -9 7 14 22.36 4.89 -9 7 14 25.30 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-17 1.80 1.51 -17 -5 -17 2.35 1.69 -17 -5 17 0.74 2.84 17 5 17 3.57 2.52 17 5 -17 0.18 1.80 17 5 17 0.29 1.28 17 -5 17 2.18 1.37 13 9 -17 -0.38 2.23 -13 -9 -17 -0.26 2.33 13 9 17 2.54 2.04 -13 -9 17 2.57 2.06 -13 9 -17 4.23 3.92 13 -9 17 1.34 3.74 -13 9 17 -0.61 1.77 13 -9 -17 1.47 2.11 28 12 4 4.57 2.94 28 12 -4 4.78 3.15 28 12 4 4.22 2.50 -28 12 4 11.15 6.65 -28 12 -4 4.06 3.58 -28 -12 4 4.68 6.54 28 -12 -4 6.81 3.85 28 -12 4 5.89 5.33 28 -12 4 7.87 4.47 -28 -12 4 9.15 5.83 0 22 6 15.40 10.31 0 22 -6 20.12 10.58 0 -22 6 14.10 7.39 0 -22 -6 16.76 11.15 0 -22 6 14.29 11.62 0 22 6 11.66 7.38 -2 -4 20 0.75 2.00 2 4 20 2.41 1.90 -2 4 -20 0.43 1.10 2 -4 20 1.93 2.96 -2 4 20 -0.32 1.64 2 4 -20 0.80 1.68 -16 16 -11 1.05 2.86 16 16 -11 -0.10 1.38 16 16 11 2.60 2.60 16 -16 11 2.14 2.43 16 -16 11 2.52 1.95 -16 -16 11 3.26 6.03 16 16 -11 -2.30 2.46 -16 -16 -11 2.84 3.49 -16 16 11 1.97 2.33 31 -9 1 0.85 1.28 31 9 1 0.73 2.47 -31 -9 -1 1.14 2.22 31 9 -1 1.88 2.09 -31 -9 -1 -0.70 1.51 31 -9 -1 1.08 1.38 31 -9 1 0.66 1.45 -31 9 -1 2.31 4.54 -31 -9 1 1.84 1.70 -31 -9 1 1.25 2.31 -31 9 1 2.42 2.39 31 -9 -1 4.94 4.88 -20 -4 -16 4.19 2.97 20 4 16 7.50 5.27 20 4 -16 6.28 5.32 -20 4 16 6.58 5.23 -20 4 -16 9.10 3.86 -20 -4 16 1.80 4.72 20 -4 16 7.37 4.90 20 4 16 5.72 4.57 -20 4 -16 3.87 3.67 -19 19 -1 2.75 2.20 19 19 -1 3.08 2.77 -19 19 1 2.14 3.93 -19 19 1 1.61 0.65 19 19 1 1.48 1.18 19 19 1 0.75 2.29 19 -19 1 3.19 5.28 -19 -19 -1 3.57 3.60 -19 -19 -1 1.28 1.57 19 -19 -1 -0.19 2.43 -19 -19 1 2.43 1.55 -19 -19 1 1.50 1.14 -10 -22 0 32.51 4.70 10 -22 0 19.55 15.73 10 22 0 34.25 7.76 -10 -22 0 25.96 6.15 -10 22 0 31.34 7.98 -10 22 0 25.55 7.69 1 -23 1 2.19 1.96 -1 23 -1 -0.00 2.03 -1 23 1 1.21 2.78 1 23 -1 0.38 0.99 1 23 1 0.49 1.80 1 23 1 -0.33 2.47 -1 23 -1 4.02 3.04 1 -23 -1 3.51 3.32 -1 -23 -1 -1.77 2.40 -1 -23 1 2.15 2.66 1 23 -1 1.62 1.88 10 14 15 24.69 4.23 10 14 -15 26.67 2.89 -10 -14 15 18.94 12.48 -10 -14 -15 19.14 12.41 -10 14 -15 19.17 12.07 10 -14 15 16.46 11.23 -10 -14 15 19.87 9.87 10 -14 -15 16.22 7.54 16 -20 3 31.75 13.40 -16 20 -3 26.90 6.49 -16 20 3 34.61 10.65 -16 -20 -3 41.47 4.73 16 20 -3 35.83 4.04 16 20 3 45.87 13.27 -16 20 3 38.38 8.82 16 20 -3 29.97 11.12 -16 -20 -3 46.39 7.56 -16 -20 3 44.39 14.15 16 -20 -3 42.95 15.99 -16 20 -3 40.29 7.14 20 18 -4 6.03 5.89 -20 18 4 4.60 4.66 -20 -18 -4 7.08 4.46 -20 18 -4 7.58 4.60 -20 18 -4 3.55 3.43 20 18 -4 8.27 3.95 20 18 4 6.21 4.74 20 -18 -4 9.52 7.19 20 -18 4 9.31 7.04 -20 -18 -4 6.10 2.10 -20 -18 4 7.60 4.36 6 -12 17 -3.16 2.57 -6 -12 17 0.03 1.30 -6 12 17 1.23 2.29 -6 12 17 1.27 1.29 -6 -12 -17 2.53 2.23 6 12 -17 0.32 1.40 -6 -12 17 1.52 3.17 -6 12 -17 0.41 1.76 31 1 8 1.46 1.42 31 1 -8 3.47 2.51 31 -1 -8 1.74 3.14 31 -1 8 3.50 3.08 -31 1 8 -1.18 2.91 -31 -1 -8 1.06 1.97 -31 1 -8 1.68 2.61 -31 1 8 2.82 3.08 -31 -1 8 1.92 2.81 31 -1 8 2.93 3.64 31 1 8 2.06 1.20 -31 -1 8 3.21 1.88 -30 -10 3 5.73 5.28 30 10 -3 8.26 4.35 -30 -10 -3 4.75 3.14 30 -10 3 2.39 2.43 -30 -10 3 3.28 3.38 30 -10 3 5.47 2.30 -30 10 3 4.16 6.46 30 -10 -3 2.29 3.39 -30 10 -3 4.00 4.91 30 -10 -3 1.12 2.90 30 10 3 4.95 4.20 -30 -10 -3 1.33 1.02 -13 21 3 7.07 4.87 -13 -21 -3 8.41 1.86 13 -21 -3 2.23 3.53 -13 -21 3 6.18 5.26 -13 21 -3 7.01 4.94 -13 21 3 4.37 2.64 -13 -21 -3 3.88 3.90 13 21 -3 3.69 3.79 13 21 3 5.20 4.70 13 -21 3 6.15 5.03 -13 21 -3 6.33 1.98 13 21 -3 7.62 2.06 -4 -14 -16 13.64 6.55 -4 -14 16 10.12 5.32 -4 14 16 7.28 5.15 4 14 16 5.67 3.09 -4 -14 16 11.11 9.88 4 14 -16 9.53 5.02 -4 14 -16 2.83 3.37 -4 14 16 8.20 4.30 4 -14 16 7.66 5.55 -18 -14 -12 2.38 2.65 18 14 12 2.34 4.12 -18 -14 12 -0.15 1.58 18 -14 -12 2.51 2.63 18 -14 12 2.38 5.25 -18 14 12 2.20 3.49 -18 14 -12 1.90 2.03 18 14 -12 2.97 3.81 26 14 4 12.33 9.42 26 14 4 13.35 6.04 -26 14 4 8.15 8.30 -26 -14 -4 12.44 6.78 26 -14 4 14.50 5.36 26 -14 -4 13.71 5.15 26 14 -4 14.68 9.16 26 -14 4 8.42 8.43 -26 14 -4 18.86 7.51 -26 -14 4 12.38 10.36 26 0 -13 1.84 1.84 -26 0 -13 1.02 2.30 -26 0 13 -1.04 2.48 26 0 13 1.84 3.30 26 0 13 1.69 4.43 -14 16 -12 18.57 8.96 14 -16 12 8.54 9.34 14 -16 -12 16.01 10.95 14 16 -12 12.14 5.09 14 16 12 19.26 8.79 -14 -16 -12 16.41 7.56 14 16 -12 18.12 9.46 -14 16 12 12.72 10.34 -14 -16 12 11.85 10.26 14 -16 12 8.17 6.61 6 10 -18 4.89 2.89 6 -10 18 10.20 4.61 -6 -10 18 2.28 2.16 -6 -10 -18 5.39 4.11 -6 10 -18 8.78 5.85 -6 10 18 3.78 3.74 6 10 18 4.18 3.16 -16 -14 13 1.22 1.38 -16 14 -13 1.04 1.35 16 14 13 2.86 2.75 16 14 -13 2.69 2.43 16 -14 13 1.35 2.67 16 -14 -13 1.97 2.60 -16 -14 -13 1.86 1.56 -16 14 13 1.23 2.17 10 -22 1 -0.62 2.50 10 -22 -1 1.27 1.56 -10 -22 -1 4.77 3.58 -10 -22 1 1.59 1.74 -10 22 -1 1.46 1.67 -10 22 1 1.61 2.12 10 22 -1 2.49 1.88 10 22 1 1.65 1.51 -10 22 -1 0.69 2.25 -10 -22 -1 3.81 3.01 2 -22 -6 16.74 11.48 2 22 6 15.31 10.42 -2 -22 -6 14.23 9.93 2 -22 6 18.81 12.76 -2 -22 6 16.62 8.96 -2 -22 -6 17.62 9.28 -2 22 6 22.83 9.28 -2 -22 6 8.01 7.61 2 -22 6 7.54 5.31 -2 22 -6 17.22 11.68 2 22 -6 18.45 13.66 -11 15 14 1.07 5.23 -11 -15 14 5.57 3.92 11 -15 14 2.36 2.63 11 -15 -14 1.47 1.23 -11 15 -14 3.38 4.75 11 15 14 4.86 3.46 -11 -15 -14 2.85 2.22 11 15 -14 3.02 2.08 -6 -22 5 1.76 2.43 -6 -22 5 2.74 2.14 -6 22 5 2.33 1.83 6 22 5 3.23 5.67 -6 22 -5 2.21 1.95 -6 -22 -5 2.59 2.72 -6 -22 -5 3.67 3.16 6 -22 -5 5.17 5.43 -6 22 5 3.22 2.63 6 -22 5 4.58 2.82 6 22 -5 2.13 2.17 33 -5 0 -0.23 2.35 -33 -5 0 2.81 3.52 -33 -5 0 0.36 3.11 -33 5 0 1.96 2.60 33 -5 0 4.74 2.92 33 5 0 1.94 1.98 -25 5 -13 0.69 1.52 -25 5 13 5.21 2.34 25 5 13 2.10 1.95 25 5 13 -0.90 2.33 25 -5 13 2.47 2.42 -25 -5 -13 0.41 2.24 -25 -5 13 1.76 2.50 -25 5 -13 1.59 3.06 -25 5 13 1.28 1.38 25 5 -13 1.81 1.56 5 3 20 20.78 3.07 5 -3 20 12.66 8.98 -5 -3 20 12.57 9.54 -5 3 -20 18.70 10.70 5 3 20 9.16 10.48 5 3 -20 19.15 7.84 3 -23 0 2.28 2.65 3 23 0 0.56 0.95 3 23 0 2.38 1.50 -3 23 0 0.95 1.47 -3 -23 0 0.88 2.71 6 2 -20 0.60 1.84 -6 2 -20 2.35 1.98 6 2 20 1.38 1.18 6 2 20 1.49 3.89 -6 -2 20 3.22 2.34 6 -2 20 1.21 1.05 28 -8 9 1.13 1.96 -28 8 9 2.07 3.17 -28 -8 9 3.14 2.55 28 8 9 2.16 1.75 -28 8 -9 5.93 2.60 28 8 -9 1.25 1.48 -28 -8 -9 2.13 2.97 -28 8 -9 2.15 1.76 28 8 9 -0.17 1.97 28 -8 -9 5.54 3.21 27 -3 -12 1.82 1.61 -27 3 12 0.98 2.11 27 3 -12 1.23 2.08 -27 -3 -12 1.26 1.55 -27 3 12 4.73 4.18 -27 3 -12 2.50 2.08 27 3 12 0.44 3.81 -27 3 -12 3.18 3.86 -27 -3 12 3.28 1.29 -8 -20 9 19.36 9.86 8 -20 9 25.00 9.64 -8 -20 -9 16.31 7.08 8 -20 -9 14.48 12.89 -8 -20 9 20.25 11.71 8 -20 9 16.00 5.63 -8 20 9 14.51 7.66 -8 -20 -9 17.30 9.25 -8 20 -9 21.58 12.43 -8 20 9 12.72 11.99 8 20 -9 23.14 8.08 8 20 9 14.19 10.67 -12 -2 19 11.81 8.43 12 -2 19 21.51 6.46 12 2 19 16.84 7.64 -12 -2 19 13.60 7.06 -12 2 -19 13.80 11.51 12 2 19 10.77 6.64 29 -11 4 3.58 2.04 -29 -11 4 2.99 2.26 29 -11 -4 2.70 2.34 29 11 4 1.45 1.63 29 11 -4 1.63 3.33 29 11 4 1.82 3.27 -29 11 4 4.62 3.30 -29 11 -4 1.91 3.93 -29 -11 4 2.34 2.29 29 -11 4 3.59 3.21 -9 9 18 17.48 9.62 -9 9 -18 27.59 10.50 9 9 -18 17.96 10.94 -9 -9 18 24.74 13.09 9 9 18 29.90 11.53 9 -9 18 32.91 5.56 -4 8 19 22.05 4.13 -4 8 -19 17.98 10.49 -4 -8 19 16.48 7.55 4 -8 19 19.40 11.48 4 8 -19 30.28 8.82 4 8 19 14.16 12.77 -4 8 19 22.08 3.67 32 -6 4 5.92 1.78 32 -6 -4 3.16 3.37 -32 6 4 7.42 5.42 -32 6 -4 3.37 2.63 32 -6 4 1.08 3.84 -32 -6 4 3.95 4.59 32 -6 -4 7.61 3.00 -32 -6 4 3.46 3.01 -32 -6 -4 6.76 3.61 32 6 4 6.18 3.68 32 6 -4 1.75 2.65 -33 -5 -1 13.72 7.28 -33 -5 1 12.23 15.22 -33 5 1 17.41 7.21 -33 5 -1 16.24 11.21 33 -5 1 17.50 9.11 33 5 1 8.54 6.12 33 -5 -1 12.36 9.74 33 5 -1 15.08 12.91 -33 -5 1 11.96 6.76 33 -5 -1 14.29 5.15 33 -5 1 14.93 5.86 -26 8 -11 0.41 2.37 26 -8 11 -2.96 2.80 26 -8 -11 4.61 3.22 26 8 11 1.22 1.51 26 8 -11 1.91 2.67 -26 8 11 0.48 1.08 -26 -8 11 2.06 2.38 26 8 11 0.87 1.70 -31 9 -2 32.19 6.01 -31 -9 2 34.81 4.65 31 -9 -2 37.48 7.97 -31 -9 2 35.88 11.29 -31 -9 -2 30.82 3.71 31 -9 -2 38.09 8.92 31 -9 2 37.94 13.72 31 -9 2 43.05 4.18 31 9 2 40.90 4.32 31 9 -2 36.16 5.20 -31 9 2 37.16 9.18 -8 -22 4 0.31 0.98 -8 22 -4 1.74 1.59 -8 22 4 2.90 3.07 -8 -22 -4 2.42 2.35 8 -22 4 1.99 1.89 8 -22 -4 2.96 3.51 8 22 4 -0.86 2.43 -8 22 4 2.49 1.93 8 22 -4 1.53 1.55 7 7 -19 8.54 6.87 7 7 19 14.26 9.07 7 -7 19 9.92 4.05 -7 7 19 7.70 5.51 21 15 9 1.37 2.05 21 -15 -9 1.97 2.89 -21 15 -9 1.62 1.40 21 15 -9 -1.14 2.29 21 -15 9 0.36 1.88 -21 15 -9 1.26 1.38 -21 15 9 2.89 3.44 23 -15 7 6.62 4.27 23 15 7 6.96 5.35 23 15 -7 7.43 3.88 23 -15 -7 11.18 5.64 -23 15 -7 8.37 4.04 -23 15 7 7.94 6.69 -23 15 -7 6.63 3.69 19 19 -2 20.57 8.10 -19 19 -2 19.81 5.09 -19 19 -2 19.84 10.66 -19 19 2 13.35 11.04 19 19 2 14.66 8.51 19 19 -2 16.19 9.96 3 23 1 -0.54 1.71 -3 -23 1 1.22 1.60 3 -23 1 1.51 3.43 3 -23 -1 1.44 2.46 -3 -23 -1 -0.37 2.50 -3 23 -1 -0.26 1.55 -3 23 1 -0.17 1.51 3 23 -1 0.68 1.03 3 23 1 0.55 0.94 -3 23 -1 2.12 1.96 -3 23 1 1.15 1.65 3 23 -1 -1.66 2.36 16 0 18 0.65 2.56 16 0 -18 0.89 1.56 -1 -23 2 3.05 2.64 1 -23 -2 4.92 2.46 -1 -23 -2 4.68 4.28 1 -23 2 2.04 2.47 1 23 2 2.09 1.98 -1 23 2 8.52 4.96 1 23 2 1.44 1.82 -1 23 -2 2.69 3.92 1 23 -2 1.11 2.10 -1 23 2 1.50 2.46 -1 23 -2 0.30 1.36 -21 1 16 1.53 2.19 21 1 -16 4.41 2.71 21 -1 -16 2.87 1.67 -5 21 -8 8.42 6.29 -5 -21 -8 7.01 2.08 -5 21 8 8.77 6.38 5 -21 8 4.06 2.64 5 -21 8 7.81 3.06 9 -13 16 7.96 6.93 -9 13 16 9.71 7.30 ; 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 0.500 0.000 0.000 242 26 ' ' 2 0.000 0.500 0.000 242 26 ' ' 3 0.000 0.000 0.500 241 26 ' ' 4 0.500 0.500 0.500 241 26 ' ' _platon_squeeze_details ? #============================================================================== # End of CIF #==============================================================================