#------------------------------------------------------------------------------ #$Date: 2023-10-07 03:00:39 +0300 (Sat, 07 Oct 2023) $ #$Revision: 286841 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300725.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300725 loop_ _publ_author_name 'Ruth, Paul Niklas' 'Graw, Nico' 'Ernemann, Tobias' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Indium Kα radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors. ; _journal_issue 'Pt 5' _journal_name_full 'Journal of applied crystallography' _journal_page_first 1322 _journal_page_last 1329 _journal_paper_doi 10.1107/S1600576723007215 _journal_volume 56 _journal_year 2023 _chemical_formula_moiety 'C11 H10 O2 S' _chemical_formula_sum 'C11 H10 O2 S' _chemical_formula_weight 206.25 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_creation_date '27-Jun-23 T11:10:15-00:00' _audit_creation_method 'XD routine XDCIF' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.850(2) _cell_length_b 8.924(2) _cell_length_c 18.321(3) _cell_measurement_reflns_used 9406 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 34.5675 _cell_measurement_theta_min 2.3015 _cell_volume 956.5(4) _computing_cell_refinement 'Bruker SAINT V8.40B' _computing_data_collection 'Bruker APEX2 v2012.2' _computing_data_reduction 'Bruker SAINT V8.40B' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' _computing_structure_refinement 'Volkov et al, (2006)' _computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)' _diffrn_ambient_temperature 110(2) _diffrn_detector_type 'Bruker Photon III C14 CMOS' _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type InK\a _diffrn_radiation_wavelength 0.5134 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_unetI/netI 0.0122 _diffrn_reflns_Laue_measured_fraction_full 1.0 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 171281 _diffrn_reflns_point_group_measured_fraction_full 1.0 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 17.941 _diffrn_reflns_theta_max 34.793 _diffrn_reflns_theta_min 1.606 _diffrn_source 'Excillum In Metaljet D2 70 kV' _exptl_absorpt_coefficient_mu 0.132 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_correction_T_min 0.9299 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.432 _exptl_crystal_description spheroid _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.395 _exptl_crystal_size_mid 0.387 _exptl_crystal_size_min 0.312 _refine_diff_density_max 0.112 _refine_diff_density_min -0.176 _refine_diff_density_rms 0.028 _refine_ls_abs_structure_details ; Flack x determined using 4270 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.023(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.288 _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 10873 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.014 _refine_ls_R_factor_gt 0.014 _refine_ls_shift/su_max 0.01127 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w2 = 1/[s^2^(Fo^2^)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.018 _reflns_Friedel_coverage 0.797 _reflns_Friedel_fraction_full 1.0 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 10084 _reflns_number_total 10873 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5354sup1.cif _cod_data_source_block Ylid_MM_In_Photon _cod_depositor_comments 'Adding full bibliography for 2300712--2300725.cif.' _cod_database_code 2300725 _cod_database_fobs_code 2300725 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2-X,-Y,1/2+Z 3 -X,1/2+Y,1/2-Z 4 1/2+X,1/2-Y,-Z loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 S(1) C(3) Z S(1) DUM0 Y O(1) C(4) Z O(1) C(3) Y O(2) C(11) Z O(2) C(3) Y C(1) S(1) Z C(1) H(1A) Y C(2) S(1) -Z C(2) H(2A) Y C(3) S(1) Z C(3) C(4) Y C(4) O(1) Z C(4) C(3) Y C(5) C(6) Z C(5) C(4) Y C(6) C(7) Z C(6) C(5) Y C(7) C(6) Z C(7) C(8) Y C(8) C(9) Z C(8) C(7) Y C(9) C(8) Z C(9) C(10) Y C(10) C(9) Z C(10) C(11) Y C(11) O(2) Z C(11) C(3) Y H(1A) C(1) Z H(1A) H(1B) Y H(1B) C(1) Z H(1B) H(1C) Y H(1C) C(1) Z H(1C) H(1B) Y H(2A) C(2) Z H(2A) H(2C) Y H(2B) C(2) Z H(2B) H(2C) Y H(2C) C(2) Z H(2C) H(2A) Y H(6) C(6) Z H(6) C(5) Y H(7) C(7) Z H(7) C(8) Y H(8) C(8) Z H(8) C(7) Y H(9) C(9) Z H(9) C(10) Y loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 S(1) 5.58(2) 0 0 -0.122(5) 0.021(5) 0.022(5) 0 0.086(5) -0.073(5) 0 0.227(6) 0 -0.057(4) -0.002(4) 0 0 0.129(5) 0.035(6) 0 0.000(5) 0.027(5) 0 0 -0.041(5) -0.027(5) 0 1.0060(16) 0.973101 0.973101 0.973101 0.973101 0.973101 O(1) 6.221(10) 0 0 0 -0.042(5) -0.002(5) 0 0 -0.114(4) 0 0.038(4) 0 0 0.029(3) 0 0 0 0.015(4) 0 0 0.012(4) 0 0 0 -0.012(3) 0 0.9878(8) 0.978574 0.978574 0.978574 0.978574 0.978574 O(2) 6.221(10) 0 0 0 -0.042(5) -0.002(5) 0 0 -0.114(4) 0 0.038(4) 0 0 0.029(3) 0 0 0 0.015(4) 0 0 0.012(4) 0 0 0 -0.012(3) 0 0.9878(8) 0.978574 0.978574 0.978574 0.978574 0.978574 C(1) 4.44(3) 0 0 -0.011(3) -0.004(4) -0.070(4) 0 -0.010(3) 0.001(3) 0 0.310(5) 0 -0.008(3) -0.002(4) 0 0 -0.216(6) 0.115(5) 0 -0.008(5) -0.015(5) 0 0 0.073(6) -0.013(4) 0 0.945(2) 0.941218 0.941218 0.941218 0.941218 0.941218 C(2) 4.44(3) 0 0 -0.011(3) -0.004(4) -0.070(4) 0 -0.010(3) 0.001(3) 0 0.310(5) 0 -0.008(3) -0.002(4) 0 0 -0.216(6) 0.115(5) 0 -0.008(5) -0.015(5) 0 0 0.073(6) -0.013(4) 0 0.945(2) 0.941218 0.941218 0.941218 0.941218 0.941218 C(3) 4.127(13) 0 0 -0.005(4) -0.004(7) 0.012(6) 0 -0.009(4) -0.030(6) 0 0.178(7) 0 -0.002(5) 0.099(6) 0 0 0.007(4) 0.051(9) 0 -0.008(6) -0.002(8) 0 0 -0.017(5) -0.005(7) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(4) 4.049(11) 0 0 0.019(4) 0.009(7) 0.197(6) 0 -0.031(4) -0.177(4) 0 0.248(6) 0 0.034(5) 0.196(4) 0 0 0.012(4) -0.045(7) 0 -0.006(6) -0.028(6) 0 0 0.007(4) -0.003(5) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(5) 4.047(9) 0 0 -0.046(4) -0.014(5) 0.127(5) 0 -0.002(5) -0.152(4) 0 0.172(5) 0 0.016(5) 0.146(4) 0 0 -0.008(3) -0.020(6) 0 -0.030(5) -0.009(6) 0 0 0.003(4) 0.018(4) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(6) 4.035(12) 0 0 0.020(6) -0.046(6) 0.085(6) 0 0.000(5) -0.185(5) 0 0.190(6) 0 -0.014(6) 0.168(5) 0 0 0.000(4) -0.053(6) 0 0.040(6) -0.045(6) 0 0 -0.010(5) -0.010(5) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(7) 4.074(10) 0 0 0.007(5) 0.022(5) 0.120(5) 0 -0.019(5) -0.166(4) 0 0.255(5) 0 -0.007(4) 0.188(4) 0 0 0.030(3) 0.038(5) 0 -0.021(5) 0.036(5) 0 0 0.006(5) 0.014(4) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(8) 4.074(10) 0 0 0.007(5) 0.022(5) 0.120(5) 0 -0.019(5) -0.166(4) 0 0.255(5) 0 -0.007(4) 0.188(4) 0 0 0.030(3) 0.038(5) 0 -0.021(5) 0.036(5) 0 0 0.006(5) 0.014(4) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(9) 4.035(12) 0 0 0.020(6) -0.046(6) 0.085(6) 0 0.000(5) -0.185(5) 0 0.190(6) 0 -0.014(6) 0.168(5) 0 0 0.000(4) -0.053(6) 0 0.040(6) -0.045(6) 0 0 -0.010(5) -0.010(5) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(10) 4.047(9) 0 0 -0.046(4) -0.014(5) 0.127(5) 0 -0.002(5) -0.152(4) 0 0.172(5) 0 0.016(5) 0.146(4) 0 0 -0.008(3) -0.020(6) 0 -0.030(5) -0.009(6) 0 0 0.003(4) 0.018(4) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 C(11) 4.049(11) 0 0 0.019(4) 0.009(7) 0.197(6) 0 -0.031(4) -0.177(4) 0 0.248(6) 0 0.034(5) 0.196(4) 0 0 0.012(4) -0.045(7) 0 -0.006(6) -0.028(6) 0 0 0.007(4) -0.003(5) 0 1.0042(7) 0.986018 0.986018 0.986018 0.986018 0.986018 H(1A) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(1B) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(1C) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2A) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2B) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2C) 0.838(7) 0 0 0 0.141(3) 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(6) 0.886(5) 0 0 0 0.117(3) 0.003(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(7) 0.886(5) 0 0 0 0.117(3) 0.003(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(8) 0.886(5) 0 0 0 0.117(3) 0.003(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(9) 0.886(5) 0 0 0 0.117(3) 0.003(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity S(1) S 0.188483(7) 0.686783(4) 0.259473(2) 0.016 Uani 1 4 O(1) O 0.15433(3) 0.410493(19) 0.370460(7) 0.021 Uani 1 4 O(2) O 0.67543(3) 0.80498(2) 0.321882(8) 0.02 Uani 1 4 C(1) C 0.34847(4) 0.67838(2) 0.175898(10) 0.024 Uani 1 4 C(2) C 0.17282(3) 0.88539(2) 0.270997(10) 0.02 Uani 1 4 C(3) C 0.36667(3) 0.62606(2) 0.327282(11) 0.016 Uani 1 4 C(4) C 0.31128(3) 0.501945(19) 0.374350(9) 0.016 Uani 1 4 C(5) C 0.49355(3) 0.50213(2) 0.432262(10) 0.017 Uani 1 4 C(6) C 0.51733(4) 0.41193(2) 0.493146(11) 0.021 Uani 1 4 C(7) C 0.70486(4) 0.43806(2) 0.539055(11) 0.023 Uani 1 4 C(8) C 0.86213(4) 0.55110(2) 0.523478(12) 0.023 Uani 1 4 C(9) C 0.83601(3) 0.64269(2) 0.461957(11) 0.02 Uani 1 4 C(10) C 0.65021(3) 0.61617(2) 0.417179(10) 0.016 Uani 1 4 C(11) C 0.57460(3) 0.69759(2) 0.349708(10) 0.016 Uani 1 4 H(1A) H 0.358772 0.560717 0.163247 0.03643(5) Uiso 1 4 H(1B) H 0.513533 0.728933 0.184349 0.03643(5) Uiso 1 4 H(1C) H 0.247313 0.736685 0.135824 0.03643(5) Uiso 1 4 H(2A) H 0.080564 0.904302 0.321027 0.02993(4) Uiso 1 4 H(2B) H 0.073122 0.927255 0.225982 0.02993(4) Uiso 1 4 H(2C) H 0.342042 0.932906 0.271788 0.02993(4) Uiso 1 4 H(6) H 0.398313 0.322941 0.506233 0.02526(4) Uiso 1 4 H(7) H 0.729461 0.368694 0.586918 0.02813(4) Uiso 1 4 H(8) H 1.005489 0.563586 0.560381 0.02763(4) Uiso 1 4 H(9) H 0.960896 0.729879 0.45193 0.02416(3) Uiso 1 4 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 S(1) 0.016187(16) 0.014473(17) 0.016448(17) 0.001038(13) -0.002549(13) -0.001380(13) O(1) 0.02340(6) 0.01852(5) 0.02177(7) 0.00295(5) -0.00326(6) -0.00580(6) O(2) 0.01746(5) 0.02057(6) 0.02294(6) 0.00441(6) -0.00063(6) -0.00350(6) C(1) 0.03401(9) 0.02236(8) 0.01650(6) 0.00079(6) 0.00175(7) 0.00222(7) C(2) 0.02006(7) 0.01555(6) 0.02425(8) 0.00005(5) -0.00282(6) 0.00197(5) C(3) 0.01641(6) 0.01599(6) 0.01587(6) 0.00197(6) -0.00183(6) -0.00080(6) C(4) 0.01831(6) 0.01466(6) 0.01571(6) 0.00079(5) -0.00116(6) -0.00111(6) C(5) 0.02032(7) 0.01535(6) 0.01477(6) 0.00069(5) -0.00196(6) 0.00050(5) C(6) 0.02887(9) 0.01776(7) 0.01653(7) 0.00233(6) -0.00351(7) -0.00061(6) C(7) 0.03234(9) 0.02057(7) 0.01742(7) 0.00108(6) -0.00674(7) 0.00247(8) C(8) 0.02615(8) 0.02267(8) 0.02025(8) -0.00081(7) -0.00799(7) 0.00275(7) C(9) 0.01915(7) 0.02129(7) 0.01997(7) -0.00055(6) -0.00463(6) 0.00059(6) C(10) 0.01678(6) 0.01661(6) 0.01609(6) 0.00000(5) -0.00213(5) 0.00094(5) C(11) 0.01498(6) 0.01606(6) 0.01652(6) 0.00100(6) -0.00051(5) -0.00031(5) loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 2 0 0 4918.62 33.4706 4 0 0 949.353 8.34089 6 0 0 2628.38 30.3775 8 0 0 254.811 2.86328 10 0 0 5.78032 0.58904 12 0 0 15.1440 1.27726 1 1 0 74.0799 0.28647 2 1 0 500.405 2.68833 3 1 0 68.0318 0.46174 4 1 0 506.248 2.25888 5 1 0 71.0172 0.61932 6 1 0 439.054 2.39079 7 1 0 32.2011 0.53421 8 1 0 18.7766 0.50120 9 1 0 17.6927 0.56328 10 1 0 109.256 1.42179 11 1 0 7.59796 0.54707 12 1 0 17.7033 0.84413 0 2 0 2.34268 0.04850 1 2 0 50.0873 0.20960 2 2 0 679.968 3.51098 3 2 0 13.1285 0.17977 4 2 0 83.0941 0.60049 5 2 0 868.844 4.23960 6 2 0 0.15100 0.14263 7 2 0 130.806 1.14255 8 2 0 214.715 1.84282 9 2 0 0.73760 0.25778 10 2 0 0.79515 0.29328 11 2 0 33.5585 0.91662 12 2 0 1.43353 0.42872 1 3 0 2233.60 8.66734 2 3 0 2897.63 11.5801 3 3 0 232.599 1.04142 4 3 0 443.066 2.02176 5 3 0 248.989 1.48438 6 3 0 32.8769 0.48870 7 3 0 73.5899 0.81703 8 3 0 3.65684 0.29208 9 3 0 17.3479 0.54579 10 3 0 1.08096 0.30018 11 3 0 12.5253 0.64064 12 3 0 1.04580 0.39062 0 4 0 1712.79 12.1376 1 4 0 10.5542 0.12824 2 4 0 291.435 1.26618 3 4 0 2214.45 10.1663 4 4 0 554.724 2.42805 5 4 0 647.834 3.24693 6 4 0 114.090 0.96809 7 4 0 3.37076 0.25210 8 4 0 6.58941 0.36256 9 4 0 55.4572 0.87895 10 4 0 49.7142 0.94106 11 4 0 32.8220 0.97633 1 5 0 3830.85 18.0311 2 5 0 417.169 1.76553 3 5 0 490.783 2.14420 4 5 0 205.291 1.11526 5 5 0 263.688 1.52489 6 5 0 71.9652 0.72888 7 5 0 692.722 4.36567 8 5 0 0.47964 0.21418 9 5 0 67.2585 0.98009 10 5 0 1.57631 0.31342 11 5 0 9.17881 0.58258 12 5 0 1.18751 0.48625 0 6 0 511.100 3.33429 1 6 0 415.542 1.91750 2 6 0 247.685 1.31399 3 6 0 1986.44 11.1911 4 6 0 11.8331 0.23245 5 6 0 365.356 2.13528 6 6 0 102.236 0.86383 7 6 0 29.6879 0.52610 8 6 0 119.624 1.28598 9 6 0 15.0103 0.50158 10 6 0 31.4165 0.81096 11 6 0 1.68099 0.42653 12 6 0 1.55306 0.49817 1 7 0 60.0653 0.44181 2 7 0 247.666 1.35512 3 7 0 75.9332 0.64260 4 7 0 134.967 1.01973 5 7 0 180.451 1.32302 6 7 0 174.185 1.39056 7 7 0 45.9217 0.73551 8 7 0 5.48770 0.36970 9 7 0 0.90365 0.27577 10 7 0 17.6621 0.69711 11 7 0 8.24643 0.72084 12 7 0 10.0271 0.85890 0 8 0 638.098 4.84516 1 8 0 30.4168 0.34539 2 8 0 285.138 1.58008 3 8 0 259.066 1.59339 4 8 0 1.00735 0.14657 5 8 0 11.1068 0.35864 6 8 0 0.20522 0.17956 7 8 0 3.06846 0.27769 8 8 0 130.781 1.59001 9 8 0 12.5433 0.56915 10 8 0 12.9434 0.82967 11 8 0 0.10619 0.38466 1 9 0 10.1166 0.21773 2 9 0 339.303 1.85953 3 9 0 1.60681 0.16328 4 9 0 244.341 1.80328 5 9 0 5.41630 0.30634 6 9 0 69.7828 0.92248 7 9 0 13.0460 0.51149 8 9 0 3.24237 0.39549 9 9 0 2.97231 0.41081 10 9 0 32.1003 1.05242 11 9 0 2.63993 0.54727 0 10 0 1199.01 11.4600 1 10 0 148.555 1.20202 2 10 0 20.6595 0.37785 3 10 0 224.187 1.63236 4 10 0 4.06482 0.26181 5 10 0 171.770 1.72371 6 10 0 158.128 1.78024 7 10 0 0.38418 0.26433 8 10 0 69.9707 1.24572 9 10 0 0.65752 0.34562 10 10 0 11.3253 0.81189 11 10 0 2.99631 0.61897 1 11 0 933.446 6.61394 2 11 0 329.522 2.36320 3 11 0 75.1305 0.81412 4 11 0 126.749 1.30551 5 11 0 209.566 2.03514 6 11 0 15.8188 0.55291 7 11 0 160.184 2.13247 8 11 0 8.84984 0.57954 9 11 0 18.3188 0.90204 10 11 0 16.7363 1.14317 0 12 0 0.80539 0.27961 1 12 0 8.23285 0.39174 2 12 0 21.1821 0.46769 3 12 0 2.40347 0.21767 4 12 0 93.0885 1.09175 5 12 0 59.4344 0.94823 6 12 0 8.59067 0.44767 7 12 0 12.6245 0.61216 8 12 0 0.77877 0.37249 9 12 0 0.11937 0.45940 10 12 0 6.08176 0.77635 1 13 0 32.9390 0.74248 2 13 0 14.9100 0.43395 3 13 0 31.9913 0.68337 4 13 0 34.5267 0.71324 5 13 0 5.05142 0.39652 6 13 0 0.37493 0.32052 7 13 0 13.2982 0.77235 8 13 0 2.16957 0.54157 9 13 0 5.95880 0.94584 0 14 0 22.7639 1.18207 1 14 0 0.40678 0.26078 2 14 0 50.8844 1.19902 3 14 0 93.6681 1.44246 4 14 0 15.4949 0.55133 5 14 0 55.1270 1.42022 6 14 0 4.63965 0.54607 7 14 0 3.05883 0.52048 8 14 0 8.91505 0.92643 9 14 0 1.87705 0.69543 1 15 0 9.60339 0.66847 2 15 0 87.0408 2.29477 3 15 0 3.87730 0.57504 4 15 0 84.5510 1.84194 5 15 0 7.38339 0.73058 6 15 0 20.8050 1.07270 7 15 0 8.06794 0.86510 8 15 0 8.04885 1.19262 0 16 0 266.553 8.28940 1 16 0 0.87255 0.43252 2 16 0 49.9974 1.81765 3 16 0 11.1540 1.06202 4 16 0 4.38304 0.87377 5 16 0 7.99206 1.00572 6 16 0 27.5936 1.29646 7 16 0 3.61516 0.82389 1 17 0 1.32069 0.87053 2 17 0 12.1997 1.84527 3 17 0 0.31883 0.77669 4 17 0 11.4522 1.59596 5 17 0 3.47148 1.03964 6 17 0 10.0821 1.53202 1 18 0 1.08457 0.98260 2 18 0 0.09347 0.96215 3 18 0 2.20765 1.28509 4 18 0 1.07839 0.88665 5 18 0 7.23593 1.50953 1 0 1 879.212 3.86464 2 0 1 431.301 2.46476 3 0 1 450.369 2.52595 4 0 1 31.3437 0.32639 5 0 1 504.025 2.55803 6 0 1 36.2418 0.51462 7 0 1 84.1518 0.86541 8 0 1 0.28014 0.22325 9 0 1 10.1055 0.46634 10 0 1 4.74473 0.39975 11 0 1 20.0626 0.72378 12 0 1 1.06995 0.44498 13 0 1 8.81056 1.42098 0 1 1 1061.38 5.92694 1 1 1 2464.15 12.2585 -1 -1 -1 2468.38 13.3129 -2 -1 -1 145.565 0.66190 2 1 1 143.585 0.64989 3 1 1 785.119 4.49816 -3 -1 -1 798.923 4.41164 4 1 1 216.202 1.12022 -4 -1 -1 211.083 1.11483 5 1 1 278.231 1.53681 -5 -1 -1 277.567 1.47597 6 1 1 15.3210 0.35878 -6 -1 -1 14.1175 0.34937 -7 -1 -1 117.579 1.06238 7 1 1 117.473 1.05533 8 1 1 11.5138 0.43182 -8 -1 -1 11.1928 0.42927 -9 -1 -1 44.6733 0.84280 9 1 1 41.8716 0.77334 -10 -1 -1 5.29888 0.41939 10 1 1 5.04771 0.42350 -11 -1 -1 22.0754 0.79265 11 1 1 21.6990 0.77052 -12 -1 -1 1.60003 0.43722 12 1 1 2.24122 0.46633 0 2 1 1610.64 6.41905 1 2 1 1111.58 4.75422 -1 -2 -1 1120.80 4.77881 2 2 1 358.085 1.98105 -2 -2 -1 350.456 1.83215 3 2 1 290.639 1.30494 -3 -2 -1 282.254 1.23389 4 2 1 21.8995 0.28761 -4 -2 -1 21.7911 0.28343 5 2 1 636.021 3.00812 -5 -2 -1 627.003 3.06650 -6 -2 -1 7.30265 0.27814 6 2 1 7.25818 0.26976 7 2 1 15.6857 0.41199 -7 -2 -1 14.7832 0.41415 -8 -2 -1 17.9609 0.51945 8 2 1 18.2974 0.52018 -9 -2 -1 7.95010 0.43195 9 2 1 7.85667 0.43896 10 2 1 13.0600 0.59650 -10 -2 -1 11.7386 0.55620 11 2 1 30.2628 0.88181 -11 -2 -1 30.2062 0.88046 12 2 1 3.90684 0.50915 -12 -2 -1 4.50233 0.53354 0 3 1 310.742 1.55487 1 3 1 186.261 0.78980 -1 -3 -1 190.637 0.80895 2 3 1 46.1396 0.30948 -2 -3 -1 43.7322 0.26562 3 3 1 198.926 0.93648 -3 -3 -1 198.596 0.92619 4 3 1 319.856 1.63546 -4 -3 -1 329.326 1.54282 -5 -3 -1 371.555 2.02376 5 3 1 378.031 1.98945 -6 -3 -1 379.051 2.22552 6 3 1 380.129 2.18424 -7 -3 -1 18.9465 0.44406 7 3 1 18.8428 0.44560 8 3 1 57.1337 0.81195 -8 -3 -1 57.0888 0.81161 9 3 1 0.97719 0.25597 -9 -3 -1 1.43289 0.27042 10 3 1 29.8732 0.76487 -10 -3 -1 31.0006 0.75980 -11 -3 -1 14.7396 0.67485 11 3 1 14.8434 0.67573 12 3 1 12.7500 0.74412 -12 -3 -1 12.0815 0.74816 0 4 1 4164.10 18.5407 -1 -4 -1 218.549 0.91823 1 4 1 221.193 1.00903 2 4 1 450.033 2.11216 -2 -4 -1 456.888 2.09479 3 4 1 73.7649 0.50534 -3 -4 -1 73.3255 0.48571 4 4 1 70.5532 0.52290 -4 -4 -1 71.0251 0.53710 5 4 1 308.580 1.72588 -5 -4 -1 307.518 1.69580 6 4 1 112.116 1.00010 -6 -4 -1 110.751 0.94534 -7 -4 -1 12.4669 0.40039 7 4 1 12.0382 0.37749 -8 -4 -1 133.444 1.35158 8 4 1 131.888 1.33032 -9 -4 -1 15.7488 0.53008 9 4 1 16.0302 0.52595 -10 -4 -1 10.7029 0.54198 10 4 1 10.7318 0.52672 11 4 1 18.8733 0.81720 -11 -4 -1 17.6951 0.77220 -12 -4 -1 0.30045 0.35779 0 5 1 497.799 2.58250 -1 -5 -1 444.612 1.98129 1 5 1 442.763 2.11543 2 5 1 157.978 0.87139 -2 -5 -1 153.263 0.81673 -3 -5 -1 44.6859 0.32186 3 5 1 45.3930 0.36728 -4 -5 -1 35.5281 0.35321 4 5 1 36.3738 0.41794 -5 -5 -1 48.0127 0.51774 5 5 1 48.0793 0.50937 -6 -5 -1 152.216 1.17936 6 5 1 150.546 1.16153 -7 -5 -1 32.1806 0.57336 7 5 1 32.8714 0.56978 -8 -5 -1 34.0175 0.63032 8 5 1 34.0099 0.61862 -9 -5 -1 4.65717 0.34883 9 5 1 5.13591 0.35704 10 5 1 11.9157 0.55214 -10 -5 -1 12.3280 0.56041 -11 -5 -1 5.71092 0.53241 11 5 1 5.16506 0.53550 12 5 1 4.76189 0.64315 -12 -5 -1 4.80735 0.61559 0 6 1 380.126 1.73120 -1 -6 -1 256.830 1.23653 1 6 1 253.094 1.25399 -2 -6 -1 255.869 1.28882 2 6 1 259.212 1.36099 3 6 1 116.234 0.74659 -3 -6 -1 121.764 0.74679 -4 -6 -1 80.0989 0.62224 4 6 1 78.8426 0.68535 -5 -6 -1 74.7597 0.61918 5 6 1 77.5133 0.71603 -6 -6 -1 34.5664 0.49535 6 6 1 32.0966 0.53625 -7 -6 -1 91.3747 0.96360 7 6 1 94.5071 1.01984 -8 -6 -1 147.368 1.46677 8 6 1 147.494 1.40662 -9 -6 -1 3.48316 0.31410 9 6 1 3.51177 0.34103 10 6 1 17.5011 0.65438 -10 -6 -1 17.1099 0.58356 -11 -6 -1 1.24759 0.37554 11 6 1 1.67030 0.42357 12 6 1 1.89505 0.52726 -12 -6 -1 2.09958 0.53216 0 7 1 81.9346 0.48568 -1 -7 -1 421.990 1.93999 1 7 1 431.077 2.07362 -2 -7 -1 352.353 1.82468 2 7 1 350.886 1.77874 3 7 1 143.028 1.00807 -3 -7 -1 141.620 0.91650 4 7 1 65.8094 0.63502 -4 -7 -1 65.3416 0.63866 5 7 1 61.0897 0.68759 -5 -7 -1 61.2714 0.61020 6 7 1 5.30690 0.28884 -6 -7 -1 5.61334 0.27201 7 7 1 116.197 1.32160 -7 -7 -1 114.209 1.20941 8 7 1 6.15731 0.43101 -8 -7 -1 6.51751 0.40543 -9 -7 -1 16.3470 0.57225 9 7 1 15.9375 0.62502 -10 -7 -1 4.31122 0.41568 10 7 1 4.09784 0.45243 11 7 1 4.01544 0.54059 -11 -7 -1 3.98962 0.54349 -12 -7 -1 0.96859 0.47829 12 7 1 0.84243 0.50946 0 8 1 195.862 1.16522 1 8 1 46.4977 0.42490 -1 -8 -1 45.9095 0.37166 2 8 1 196.183 1.19622 -2 -8 -1 194.837 1.20103 -3 -8 -1 223.547 1.54674 3 8 1 222.736 1.47607 4 8 1 47.4191 0.56838 -4 -8 -1 46.8232 0.53675 5 8 1 222.344 1.69113 -5 -8 -1 222.863 1.62416 6 8 1 99.0041 1.03108 -6 -8 -1 99.3966 0.95798 -7 -8 -1 6.59228 0.35238 7 8 1 7.38100 0.37039 -8 -8 -1 2.35816 0.31976 8 8 1 2.45816 0.33264 9 8 1 5.47490 0.41712 -9 -8 -1 5.48125 0.42724 -10 -8 -1 2.97224 0.48537 10 8 1 3.09120 0.49212 -11 -8 -1 2.14337 0.48607 11 8 1 1.56610 0.50685 0 9 1 214.664 1.41311 -1 -9 -1 252.056 1.63341 1 9 1 244.105 1.57950 -2 -9 -1 74.8764 0.65396 2 9 1 75.4579 0.70164 3 9 1 141.876 1.15690 -3 -9 -1 142.240 1.14619 4 9 1 110.478 1.02353 -4 -9 -1 111.504 1.06442 5 9 1 6.51285 0.34225 -5 -9 -1 6.28192 0.27813 6 9 1 106.138 1.24112 -6 -9 -1 107.435 1.19144 7 9 1 95.1150 1.39504 -7 -9 -1 97.4840 1.24819 8 9 1 11.3717 0.51989 -8 -9 -1 12.1346 0.56999 9 9 1 18.4130 0.74605 -9 -9 -1 18.3381 0.72186 10 9 1 4.19104 0.55537 -10 -9 -1 4.65312 0.53619 -11 -9 -1 6.29090 0.73456 11 9 1 6.85002 0.72264 0 10 1 128.209 1.08024 1 10 1 14.1369 0.32026 -1 -10 -1 14.1702 0.29503 -2 -10 -1 262.345 1.80339 2 10 1 265.825 1.83388 -3 -10 -1 97.3300 0.92567 3 10 1 99.7402 0.89947 4 10 1 19.4628 0.42362 -4 -10 -1 20.2710 0.43357 5 10 1 31.4859 0.60898 -5 -10 -1 31.3141 0.61144 -6 -10 -1 34.4870 0.73186 6 10 1 35.9530 0.73405 -7 -10 -1 13.2026 0.52509 7 10 1 12.5605 0.54010 8 10 1 85.2945 1.41549 -8 -10 -1 82.9357 1.37748 -9 -10 -1 1.42903 0.37022 9 10 1 1.54531 0.40668 -10 -10 -1 15.3187 0.87973 10 10 1 15.0689 0.89682 11 10 1 0.49321 0.47518 -11 -10 -1 0.83365 0.55168 0 11 1 136.563 1.38138 -1 -11 -1 88.6291 1.11498 1 11 1 87.7897 0.88592 -2 -11 -1 118.180 1.15143 2 11 1 117.623 1.10134 3 11 1 59.7980 0.73392 -3 -11 -1 61.4978 0.70703 -4 -11 -1 77.7226 0.92341 4 11 1 79.0260 0.94801 -5 -11 -1 34.8647 0.72629 5 11 1 33.5295 0.65613 6 11 1 21.3715 0.60140 -6 -11 -1 19.9167 0.59340 -7 -11 -1 6.92868 0.46332 7 11 1 7.18743 0.47524 -8 -11 -1 1.43663 0.34248 8 11 1 1.17388 0.38896 9 11 1 1.42735 0.48835 -9 -11 -1 1.64557 0.47328 -10 -11 -1 2.30641 0.60212 10 11 1 1.81511 0.54662 0 12 1 144.684 1.47961 -1 -12 -1 6.78127 0.36297 1 12 1 7.49500 0.33386 -2 -12 -1 28.3993 0.47675 2 12 1 27.9471 0.59422 -3 -12 -1 9.05568 0.34216 3 12 1 9.68060 0.35350 4 12 1 0.53527 0.17315 -4 -12 -1 0.42514 0.17937 5 12 1 20.1721 0.54510 -5 -12 -1 20.4616 0.57001 6 12 1 12.3891 0.55378 -6 -12 -1 13.3233 0.51450 7 12 1 1.00979 0.32462 -7 -12 -1 1.22510 0.32572 -8 -12 -1 16.5678 0.86375 8 12 1 15.8290 0.79257 9 12 1 0.32717 0.46427 -9 -12 -1 0.52003 0.49537 -10 -12 -1 7.93106 0.99763 10 12 1 9.08231 0.91085 0 13 1 57.8643 0.78663 1 13 1 36.5893 0.74413 -1 -13 -1 36.0661 0.89248 -2 -13 -1 23.9854 0.64209 2 13 1 24.4409 0.52619 -3 -13 -1 22.8832 0.58639 3 13 1 22.7228 0.54187 -4 -13 -1 39.9405 0.83412 4 13 1 40.5903 0.76083 -5 -13 -1 43.0173 0.86856 5 13 1 41.5902 0.94527 6 13 1 53.9165 1.16793 -6 -13 -1 54.2030 1.13541 -7 -13 -1 8.67430 0.64563 7 13 1 8.71534 0.66757 -8 -13 -1 5.34184 0.69149 8 13 1 5.32380 0.68382 9 13 1 13.7890 1.21292 -9 -13 -1 14.4167 1.18786 0 14 1 96.6285 1.79815 1 14 1 15.1780 0.63334 -1 -14 -1 14.7300 0.62586 2 14 1 28.5159 1.01035 -2 -14 -1 29.0818 0.90534 3 14 1 41.1095 0.88528 -3 -14 -1 42.3777 1.11312 -4 -14 -1 22.3571 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0.67210 0.48790 -2 -7 -35 11.0867 1.01186 2 7 35 10.7252 1.06444 -3 -7 -35 2.29592 0.66150 3 7 35 2.61564 0.68696 -4 -7 -35 2.42809 0.67030 4 7 35 2.40591 0.65429 0 8 35 3.60437 0.65878 1 8 35 0.28316 0.51767 -1 -8 -35 0.09512 0.46577 2 8 35 11.5105 1.23299 -2 -8 -35 10.8188 1.03374 -3 -8 -35 0.38512 0.52377 3 8 35 1.03510 0.52152 4 8 35 17.5421 1.19815 -4 -8 -35 17.3497 1.24723 0 9 35 6.66896 0.87372 -1 -9 -35 0.45655 0.54366 1 9 35 0.58429 0.62807 -2 -9 -35 2.22693 0.64787 2 9 35 2.22188 0.78280 -3 -9 -35 5.07027 0.89954 3 9 35 4.27302 0.81007 0 10 35 0.66541 0.57505 -1 -10 -35 10.4452 1.34336 1 10 35 9.77664 1.80508 0 0 36 62.4341 2.40016 1 0 36 26.5295 1.02495 2 0 36 2.83583 0.53298 3 0 36 0.58299 0.43132 4 0 36 0.51194 0.44129 5 0 36 3.02774 0.66861 6 0 36 5.24181 0.75006 0 1 36 0.63365 0.42589 -1 -1 -36 7.58786 0.70030 1 1 36 8.90398 0.80467 2 1 36 16.7878 1.11411 -2 -1 -36 17.1803 0.91462 -3 -1 -36 4.36214 0.59087 3 1 36 4.40497 0.62801 -4 -1 -36 0.05899 0.42277 4 1 36 0.44053 0.47525 -5 -1 -36 7.21677 0.78147 5 1 36 6.12729 0.85876 -6 -1 -36 2.68804 0.85828 6 1 36 3.39776 0.78226 0 2 36 1.02584 0.42832 -1 -2 -36 13.1576 0.79817 1 2 36 12.7604 0.88566 2 2 36 12.8203 0.95741 -2 -2 -36 11.6677 0.80225 -3 -2 -36 13.5660 0.85280 3 2 36 14.1246 1.24369 4 2 36 13.1449 1.17419 -4 -2 -36 13.7341 0.93483 5 2 36 4.75305 0.70926 -5 -2 -36 4.58097 0.81866 0 3 36 17.8097 0.89061 1 3 36 9.29718 1.03584 -1 -3 -36 10.4926 0.72970 2 3 36 16.5422 1.25517 -2 -3 -36 16.7903 0.86481 -3 -3 -36 2.42986 0.51444 3 3 36 2.67802 0.73293 -4 -3 -36 2.68525 0.63395 4 3 36 3.86357 0.78943 5 3 36 5.51034 0.83598 -5 -3 -36 5.67089 0.83240 0 4 36 12.7725 0.84360 -1 -4 -36 0.61003 0.36457 1 4 36 0.55542 0.53114 2 4 36 1.15368 0.61947 -2 -4 -36 1.13499 0.40999 3 4 36 6.55212 0.95775 -3 -4 -36 6.14644 0.68711 -4 -4 -36 17.9387 1.17962 4 4 36 18.6506 1.31188 -5 -4 -36 5.33241 0.76948 5 4 36 4.69902 0.79510 0 5 36 13.8435 0.92198 1 5 36 10.8096 1.04781 -1 -5 -36 9.92280 0.76023 -2 -5 -36 4.08888 0.60668 2 5 36 3.92482 0.75727 -3 -5 -36 5.45619 0.61714 3 5 36 5.57461 0.89029 -4 -5 -36 0.21421 0.44171 -5 -5 -36 1.40799 0.57053 5 5 36 1.41238 0.62328 0 6 36 19.6709 1.06742 1 6 36 13.1546 1.09528 -1 -6 -36 13.6267 1.01957 2 6 36 0.19244 0.53119 -2 -6 -36 0.14667 0.46414 -3 -6 -36 3.57540 0.64201 3 6 36 3.75637 0.79385 -4 -6 -36 1.86272 0.72750 4 6 36 2.20575 0.62337 0 7 36 3.52903 0.67649 -1 -7 -36 2.51056 0.62959 1 7 36 2.25577 0.73772 2 7 36 11.8080 1.22518 -2 -7 -36 12.4966 1.00472 -3 -7 -36 2.19421 0.63493 3 7 36 1.64380 0.68013 0 8 36 7.04511 0.82192 -1 -8 -36 17.2986 1.24701 1 8 36 19.8122 1.69891 2 8 36 4.42534 0.94762 -2 -8 -36 4.45199 0.79100 3 8 36 0.63938 0.58934 -3 -8 -36 0.55500 0.60611 0 9 36 4.35954 0.78409 1 9 36 1.97609 0.72919 -1 -9 -36 1.36518 0.62177 1 0 37 5.00140 0.61777 2 0 37 1.42865 0.62240 3 0 37 0.26516 0.46545 4 0 37 7.47153 0.77978 5 0 37 1.12442 0.58428 0 1 37 2.68426 0.53696 -1 -1 -37 9.80075 0.77604 1 1 37 9.93587 0.82136 -2 -1 -37 11.1711 1.01551 2 1 37 10.9188 0.93399 3 1 37 2.96450 0.74872 -3 -1 -37 3.45410 0.60193 4 1 37 0.86195 0.59456 -4 -1 -37 0.78108 0.47199 -5 -1 -37 7.77428 0.83374 5 1 37 7.81369 0.89113 0 2 37 0.28693 0.42311 -1 -2 -37 1.54455 0.48790 1 2 37 1.74219 0.56878 -2 -2 -37 2.81586 0.51669 2 2 37 2.60535 0.76249 -3 -2 -37 5.93783 0.76080 3 2 37 6.14298 0.87654 -4 -2 -37 8.41666 0.85928 4 2 37 8.15196 0.99958 -5 -2 -37 1.59954 0.56887 5 2 37 2.08008 0.66368 0 3 37 0.68482 0.43211 1 3 37 1.16633 0.61646 -1 -3 -37 1.41640 0.43253 -2 -3 -37 6.66634 0.62755 2 3 37 8.40025 1.00836 -3 -3 -37 0.11895 0.41836 3 3 37 0.16451 0.56080 -4 -3 -37 6.52561 0.96658 4 3 37 5.67822 0.89236 5 3 37 0.76945 0.57504 -5 -3 -37 0.82537 0.54585 0 4 37 9.31714 0.75847 1 4 37 30.6152 1.58842 -1 -4 -37 33.3938 1.23906 2 4 37 7.89771 0.97127 -2 -4 -37 7.70895 0.66991 3 4 37 2.12339 0.68053 -3 -4 -37 2.23614 0.53882 -4 -4 -37 2.61468 0.65199 4 4 37 3.07003 0.75975 0 5 37 0.56682 0.43846 -1 -5 -37 5.17031 0.73576 1 5 37 4.60785 0.82271 2 5 37 0.57396 0.54987 -3 -5 -37 0.54043 0.49372 3 5 37 0.10115 0.52939 -4 -5 -37 0.81073 0.52228 4 5 37 1.28348 0.58845 0 6 37 4.19777 0.68577 -1 -6 -37 4.30908 0.69325 1 6 37 4.10945 0.78112 -2 -6 -37 1.78151 0.59485 2 6 37 1.82658 0.65389 -3 -6 -37 1.35841 0.54930 3 6 37 1.89939 0.66909 0 7 37 9.73514 0.99429 -1 -7 -37 4.61724 0.73225 1 7 37 5.30400 1.07813 2 7 37 8.63610 1.09396 -2 -7 -37 8.99022 1.01673 0 8 37 0.96563 0.52062 1 8 37 0.58001 0.68587 -1 -8 -37 0.20257 0.56807 0 0 38 0.50000 0.64285 1 0 38 1.35141 0.58148 2 0 38 4.50000 0.71669 3 0 38 0.98282 0.55208 4 0 38 1.69973 0.66010 0 1 38 2.91392 0.56711 -1 -1 -38 8.38461 0.82601 1 1 38 7.54255 0.82696 2 1 38 10.4753 0.92901 -2 -1 -38 9.02908 0.89934 3 1 38 4.11371 0.78270 -3 -1 -38 3.31277 0.65388 4 1 38 8.15598 1.02304 -4 -1 -38 8.41301 0.85505 0 2 38 3.46541 0.57135 1 2 38 22.4669 1.22293 -1 -2 -38 22.9886 1.07284 2 2 38 4.13303 0.79425 -2 -2 -38 3.65683 0.63893 3 2 38 0.64796 0.58247 -3 -2 -38 0.34569 0.44018 -4 -2 -38 14.9794 1.13650 4 2 38 14.2678 1.26890 0 3 38 30.9243 1.32622 1 3 38 2.14929 0.63360 -1 -3 -38 1.87095 0.52839 2 3 38 14.3485 1.23330 -2 -3 -38 14.8324 0.90496 3 3 38 2.90906 0.71564 -3 -3 -38 2.96436 0.64657 -4 -3 -38 0.94957 0.53570 4 3 38 1.36439 0.66588 0 4 38 0.23672 0.50458 -1 -4 -38 3.43714 0.64767 1 4 38 3.35110 0.74393 -2 -4 -38 2.17831 0.59567 2 4 38 2.61174 0.70664 -3 -4 -38 7.58874 0.86132 3 4 38 7.67991 0.99233 0 5 38 0.04854 0.49787 1 5 38 2.27989 0.68112 -1 -5 -38 2.79507 0.66596 -2 -5 -38 13.8707 1.13379 2 5 38 14.0722 1.23170 3 5 38 0.28408 0.54612 -3 -5 -38 0.04360 0.49290 0 6 38 0.60839 0.53957 1 6 38 8.47589 1.13136 -1 -6 -38 7.71326 1.00618 2 6 38 3.31488 0.79306 -2 -6 -38 3.79706 0.70380 0 7 38 4.10407 0.72957 1 0 39 7.13409 0.77523 2 0 39 0.19275 0.48463 3 0 39 10.1642 1.12689 0 1 39 2.62059 0.58364 1 1 39 1.36397 0.55859 -1 -1 -39 1.23978 0.57907 2 1 39 11.5109 1.14233 -2 -1 -39 12.4143 0.97375 -3 -1 -39 0.98444 0.52269 3 1 39 0.81703 0.59124 0 2 39 0.31017 0.45124 -1 -2 -39 12.8753 0.99154 1 2 39 13.0031 1.08819 2 2 39 6.75629 0.95224 -2 -2 -39 6.57903 0.76580 3 2 39 2.91485 0.74362 -3 -2 -39 3.90849 0.70297 0 3 39 1.80656 0.57823 -1 -3 -39 9.42192 0.95745 1 3 39 8.03537 0.90597 2 3 39 10.5373 1.10928 -2 -3 -39 9.57389 0.87749 -3 -3 -39 0.68923 0.51480 3 3 39 0.91980 0.63916 0 4 39 2.34365 0.64129 1 4 39 2.48641 0.64859 -1 -4 -39 2.50915 0.67825 -2 -4 -39 4.11969 0.72068 2 4 39 5.15031 0.87137 0 5 39 6.71064 1.06055 1 5 39 0.60981 0.58310 -1 -5 -39 0.34683 0.52133 0 0 40 0.90388 0.67808 1 0 40 10.4331 0.90855 2 0 40 1.14000 0.54304 -1 -1 -40 3.53807 0.63452 1 1 40 3.48271 0.63851 -2 -1 -40 1.90581 0.60437 2 1 40 3.16254 0.74358 0 2 40 1.00488 0.56755 1 2 40 8.66360 0.96190 -1 -2 -40 8.43085 0.84545 2 2 40 4.01904 0.81515 -2 -2 -40 3.84234 0.64995 0 3 40 2.75521 0.67434 -1 -3 -40 2.30404 0.63301 1 3 40 2.08411 0.65211 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(2) 99.719(11) 1_555 1_555 1_555 yes C(1) S(1) C(3) 106.767(9) 1_555 1_555 1_555 yes C(2) S(1) C(3) 105.053(8) 1_555 1_555 1_555 yes S(1) C(1) H(1A) 104.674(15) 1_555 1_555 1_555 yes S(1) C(1) H(1B) 109.096(14) 1_555 1_555 1_555 yes S(1) C(1) H(1C) 105.943(15) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 112.901(19) 1_555 1_555 1_555 yes H(1A) C(1) H(1C) 110.797(17) 1_555 1_555 1_555 yes H(1B) C(1) H(1C) 112.847(19) 1_555 1_555 1_555 yes S(1) C(2) H(2A) 106.355(13) 1_555 1_555 1_555 yes S(1) C(2) H(2B) 106.337(13) 1_555 1_555 1_555 yes S(1) C(2) H(2C) 110.175(13) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 109.024(16) 1_555 1_555 1_555 yes H(2A) C(2) H(2C) 112.798(16) 1_555 1_555 1_555 yes H(2B) C(2) H(2C) 111.809(17) 1_555 1_555 1_555 yes S(1) C(3) C(4) 122.782(15) 1_555 1_555 1_555 yes S(1) C(3) C(11) 125.751(16) 1_555 1_555 1_555 yes C(4) C(3) C(11) 111.20(2) 1_555 1_555 1_555 yes O(1) C(4) C(3) 130.022(18) 1_555 1_555 1_555 yes O(1) C(4) C(5) 124.786(17) 1_555 1_555 1_555 yes C(3) C(4) C(5) 105.184(17) 1_555 1_555 1_555 yes C(4) C(5) C(6) 129.773(19) 1_555 1_555 1_555 yes C(4) C(5) C(10) 109.042(15) 1_555 1_555 1_555 yes C(6) C(5) C(10) 121.176(17) 1_555 1_555 1_555 yes C(5) C(6) C(7) 117.77(2) 1_555 1_555 1_555 yes C(5) C(6) H(6) 122.74(2) 1_555 1_555 1_555 yes C(7) C(6) H(6) 119.49(2) 1_555 1_555 1_555 yes C(6) C(7) C(8) 120.911(18) 1_555 1_555 1_555 yes C(6) C(7) H(7) 119.65(2) 1_555 1_555 1_555 yes C(8) C(7) H(7) 119.435(19) 1_555 1_555 1_555 yes C(7) C(8) C(9) 120.980(18) 1_555 1_555 1_555 yes C(7) C(8) H(8) 117.221(18) 1_555 1_555 1_555 yes C(9) C(8) H(8) 121.79(2) 1_555 1_555 1_555 yes C(8) C(9) C(10) 117.61(2) 1_555 1_555 1_555 yes C(8) C(9) H(9) 118.83(2) 1_555 1_555 1_555 yes C(10) C(9) H(9) 123.56(2) 1_555 1_555 1_555 yes C(5) C(10) C(9) 121.543(17) 1_555 1_555 1_555 yes C(5) C(10) C(11) 108.803(15) 1_555 1_555 1_555 yes C(9) C(10) C(11) 129.632(19) 1_555 1_555 1_555 yes O(2) C(11) C(3) 129.210(18) 1_555 1_555 1_555 yes O(2) C(11) C(10) 125.087(16) 1_555 1_555 1_555 yes C(3) C(11) C(10) 105.696(17) 1_555 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.7961(2) 1_555 1_555 yes S(1) C(2) 1.78728(18) 1_555 1_555 yes S(1) C(3) 1.7099(2) 1_555 1_555 yes O(1) C(4) 1.2305(3) 1_555 1_555 yes O(2) C(11) 1.2354(3) 1_555 1_555 yes C(1) H(1A) 1.077 1_555 1_555 yes C(1) H(1B) 1.077 1_555 1_555 yes C(1) H(1C) 1.077 1_555 1_555 yes C(2) H(2A) 1.077 1_555 1_555 yes C(2) H(2B) 1.077 1_555 1_555 yes C(2) H(2C) 1.077 1_555 1_555 yes C(3) C(4) 1.4406(3) 1_555 1_555 yes C(3) C(11) 1.4338(3) 1_555 1_555 yes C(4) C(5) 1.5042(3) 1_555 1_555 yes C(5) C(6) 1.3826(3) 1_555 1_555 yes C(5) C(10) 1.3971(3) 1_555 1_555 yes C(6) C(7) 1.4019(3) 1_555 1_555 yes C(6) H(6) 1.083 1_555 1_555 yes C(7) C(8) 1.3948(4) 1_555 1_555 yes C(7) H(7) 1.083 1_555 1_555 yes C(8) C(9) 1.4006(3) 1_555 1_555 yes C(8) H(8) 1.083 1_555 1_555 yes C(9) C(10) 1.3822(3) 1_555 1_555 yes C(9) H(9) 1.083 1_555 1_555 yes C(10) C(11) 1.5005(3) 1_555 1_555 yes