#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300724.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_2300724 loop_ _publ_author_name 'Ruth, Paul Niklas' 'Graw, Nico' 'Ernemann, Tobias' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Indium K\a radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors ; _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _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 T10:27:43-00:00' _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 5.860(2) _cell_length_b 8.933(2) _cell_length_c 18.341(3) _cell_measurement_reflns_used 9386 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 34.222 _cell_measurement_theta_min 2.2975 _cell_volume 960.1(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 'Dectris Eiger 2 CdTe 1M' _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 0.024 _diffrn_reflns_av_unetI/netI 0.0082 _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 178941 _diffrn_reflns_point_group_measured_fraction_full 1.0 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 17.941 _diffrn_reflns_theta_max 34.834 _diffrn_reflns_theta_min 1.604 _diffrn_source 'Excillum In Metaljet D2 70 kV' _exptl_absorpt_coefficient_mu 0.131 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_correction_T_min 0.9321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.427 _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 0.068 _refine_diff_density_min -0.113 _refine_diff_density_rms 0.015 _refine_ls_abs_structure_details ; Flack x determined using 4274 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.016(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.15 _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 11000 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.01 _refine_ls_R_factor_gt 0.01 _refine_ls_shift/su_max 0 _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 0.014 _reflns_Friedel_coverage 0.801 _reflns_Friedel_fraction_full 1.0 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 10109 _reflns_number_total 11000 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5354sup1.cif _cod_data_source_block Ylid_MM_In_Eiger _cod_database_code 2300724 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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) 5.648(16) 0 0 -0.120(4) 0.010(4) 0.012(4) 0 0.071(3) -0.067(4) 0 0.225(4) 0 -0.059(3) -0.010(3) 0 0 0.144(3) 0.039(4) 0 0.019(4) 0.022(4) 0 0 -0.046(3) -0.056(3) 0 0.9975(12) 0.975969 0.975969 0.975969 0.975969 0.975969 O(1) 6.211(9) 0 0 0 -0.024(4) 0.002(4) 0 0 -0.102(3) 0 0.037(3) 0 0 0.034(2) 0 0 0 0.021(3) 0 0 0.013(3) 0 0 0 -0.008(2) 0 0.9867(7) 0.955439 0.955439 0.955439 0.955439 0.955439 O(2) 6.211(9) 0 0 0 -0.024(4) 0.002(4) 0 0 -0.102(3) 0 0.037(3) 0 0 0.034(2) 0 0 0 0.021(3) 0 0 0.013(3) 0 0 0 -0.008(2) 0 0.9867(7) 0.955439 0.955439 0.955439 0.955439 0.955439 C(1) 4.35(2) 0 0 -0.013(2) -0.010(3) -0.060(3) 0 -0.009(2) 0.001(2) 0 0.286(4) 0 -0.007(3) -0.006(3) 0 0 -0.197(4) 0.084(3) 0 -0.009(3) -0.013(3) 0 0 0.087(4) 0.005(3) 0 0.9478(16) 0.954803 0.954803 0.954803 0.954803 0.954803 C(2) 4.35(2) 0 0 -0.013(2) -0.010(3) -0.060(3) 0 -0.009(2) 0.001(2) 0 0.286(4) 0 -0.007(3) -0.006(3) 0 0 -0.197(4) 0.084(3) 0 -0.009(3) -0.013(3) 0 0 0.087(4) 0.005(3) 0 0.9478(16) 0.954803 0.954803 0.954803 0.954803 0.954803 C(3) 4.149(9) 0 0 -0.002(3) 0.005(5) 0.012(5) 0 -0.015(3) -0.024(4) 0 0.171(5) 0 -0.019(3) 0.106(4) 0 0 0.007(3) 0.028(6) 0 -0.008(4) -0.011(5) 0 0 -0.016(4) 0.002(5) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(4) 4.016(8) 0 0 0.024(3) 0.009(5) 0.183(5) 0 -0.033(3) -0.175(3) 0 0.231(5) 0 0.028(3) 0.183(3) 0 0 0.014(3) -0.047(5) 0 -0.001(4) -0.019(4) 0 0 -0.008(3) 0.005(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(5) 4.063(7) 0 0 -0.039(3) -0.003(4) 0.120(4) 0 0.004(3) -0.147(3) 0 0.172(4) 0 0.023(3) 0.144(3) 0 0 -0.007(2) -0.009(4) 0 -0.029(4) -0.016(4) 0 0 0.013(3) 0.015(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(6) 4.025(9) 0 0 0.015(5) -0.035(5) 0.084(4) 0 0.004(4) -0.178(4) 0 0.195(4) 0 -0.019(4) 0.168(4) 0 0 0.007(3) -0.040(4) 0 0.031(4) -0.040(4) 0 0 -0.002(4) -0.012(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(7) 4.075(8) 0 0 0.006(3) 0.011(4) 0.119(4) 0 -0.016(4) -0.161(3) 0 0.236(4) 0 -0.012(3) 0.177(3) 0 0 0.027(2) 0.024(4) 0 -0.001(4) 0.029(4) 0 0 0.001(3) 0.012(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(8) 4.075(8) 0 0 0.006(3) 0.011(4) 0.119(4) 0 -0.016(4) -0.161(3) 0 0.236(4) 0 -0.012(3) 0.177(3) 0 0 0.027(2) 0.024(4) 0 -0.001(4) 0.029(4) 0 0 0.001(3) 0.012(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(9) 4.025(9) 0 0 0.015(5) -0.035(5) 0.084(4) 0 0.004(4) -0.178(4) 0 0.195(4) 0 -0.019(4) 0.168(4) 0 0 0.007(3) -0.040(4) 0 0.031(4) -0.040(4) 0 0 -0.002(4) -0.012(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(10) 4.063(7) 0 0 -0.039(3) -0.003(4) 0.120(4) 0 0.004(3) -0.147(3) 0 0.172(4) 0 0.023(3) 0.144(3) 0 0 -0.007(2) -0.009(4) 0 -0.029(4) -0.016(4) 0 0 0.013(3) 0.015(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 C(11) 4.016(8) 0 0 0.024(3) 0.009(5) 0.183(5) 0 -0.033(3) -0.175(3) 0 0.231(5) 0 0.028(3) 0.183(3) 0 0 0.014(3) -0.047(5) 0 -0.001(4) -0.019(4) 0 0 -0.008(3) 0.005(3) 0 1.0029(5) 0.992532 0.992532 0.992532 0.992532 0.992532 H(1A) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.864(5) 0 0 0 0.140(2) 0.042(2) 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) 0.885(4) 0 0 0 0.115(3) -0.004(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(7) 0.885(4) 0 0 0 0.115(3) -0.004(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(8) 0.885(4) 0 0 0 0.115(3) -0.004(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(9) 0.885(4) 0 0 0 0.115(3) -0.004(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 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 0.188514(5) 0.686744(3) 0.2594774(16) 0.019 Uani 1 4 O(1) O 0.15420(2) 0.410447(14) 0.370449(5) 0.024 Uani 1 4 O(2) O 0.675419(19) 0.805000(16) 0.321878(6) 0.024 Uani 1 4 C(1) C 0.34854(3) 0.678404(18) 0.175907(7) 0.028 Uani 1 4 C(2) C 0.17274(2) 0.885289(15) 0.270999(7) 0.023 Uani 1 4 C(3) C 0.36670(2) 0.626037(15) 0.327291(8) 0.019 Uani 1 4 C(4) C 0.31120(3) 0.501939(15) 0.374372(7) 0.019 Uani 1 4 C(5) C 0.49349(2) 0.502170(15) 0.432251(7) 0.02 Uani 1 4 C(6) C 0.51730(3) 0.411906(16) 0.493120(8) 0.024 Uani 1 4 C(7) C 0.70472(3) 0.438059(16) 0.539036(8) 0.027 Uani 1 4 C(8) C 0.86202(3) 0.551102(17) 0.523439(8) 0.026 Uani 1 4 C(9) C 0.83585(3) 0.642659(16) 0.461956(8) 0.023 Uani 1 4 C(10) C 0.65017(2) 0.616181(14) 0.417169(7) 0.02 Uani 1 4 C(11) C 0.57457(2) 0.697540(16) 0.349722(7) 0.019 Uani 1 4 H(1A) H 0.359674 0.561062 0.1629 0.04146(4) Uiso 1 4 H(1B) H 0.512614 0.72953 0.184858 0.04146(4) Uiso 1 4 H(1C) H 0.245549 0.736354 0.136301 0.04146(4) Uiso 1 4 H(2A) H 0.08063 0.903675 0.321018 0.03491(3) Uiso 1 4 H(2B) H 0.075365 0.925786 0.22527 0.03491(3) Uiso 1 4 H(2C) H 0.342172 0.931971 0.271831 0.03491(3) Uiso 1 4 H(6) H 0.398785 0.322784 0.506111 0.02920(3) Uiso 1 4 H(7) H 0.728543 0.368556 0.586815 0.03215(3) Uiso 1 4 H(8) H 1.006506 0.563774 0.559737 0.03157(3) Uiso 1 4 H(9) H 0.958433 0.731002 0.451883 0.02804(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) 0.019546(14) 0.017680(13) 0.019699(13) 0.001067(10) -0.002587(10) -0.001388(10) O(1) 0.02679(5) 0.02164(4) 0.02503(5) 0.00292(4) -0.00325(4) -0.00582(5) O(2) 0.02083(4) 0.02373(4) 0.02606(4) 0.00439(4) -0.00050(5) -0.00351(5) C(1) 0.03759(7) 0.02559(6) 0.01974(5) 0.00080(5) 0.00183(5) 0.00231(5) C(2) 0.02342(5) 0.01877(5) 0.02762(6) 0.00010(4) -0.00294(5) 0.00196(4) C(3) 0.01975(5) 0.01912(5) 0.01910(5) 0.00201(5) -0.00193(4) -0.00076(5) C(4) 0.02172(5) 0.01776(4) 0.01883(5) 0.00084(4) -0.00111(4) -0.00113(5) C(5) 0.02358(5) 0.01845(4) 0.01806(5) 0.00070(4) -0.00195(4) 0.00044(4) C(6) 0.03231(7) 0.02089(5) 0.01980(5) 0.00226(5) -0.00356(5) -0.00067(5) C(7) 0.03594(7) 0.02368(5) 0.02075(5) 0.00108(5) -0.00695(6) 0.00246(6) C(8) 0.02968(6) 0.02587(6) 0.02338(6) -0.00078(5) -0.00811(5) 0.00284(5) C(9) 0.02246(6) 0.02453(5) 0.02311(5) -0.00055(5) -0.00459(5) 0.00058(5) C(10) 0.01999(5) 0.01980(5) 0.01925(5) -0.00002(4) -0.00211(4) 0.00094(4) C(11) 0.01817(4) 0.01933(4) 0.01971(5) 0.00097(4) -0.00058(4) -0.00036(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C C 0.0008 0.0008 H H 0.0000 0.0000 O O 0.0044 0.0030 S S 0.0703 0.0642 loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 2 0 0 4549.20 25.7504 4 0 0 852.791 4.75377 6 0 0 2158.46 13.1959 8 0 0 188.882 2.06673 10 0 0 3.31463 0.43343 12 0 0 8.61523 0.99677 1 1 0 68.3416 0.35056 2 1 0 453.952 1.78831 3 1 0 59.8211 0.35056 4 1 0 443.769 1.91786 5 1 0 59.9955 0.41906 6 1 0 364.392 1.89517 7 1 0 24.7816 0.28145 8 1 0 13.0925 0.22836 9 1 0 12.3282 0.32313 10 1 0 71.7279 1.32720 11 1 0 4.30315 0.39666 12 1 0 9.80243 0.68015 13 1 0 0.05624 0.60837 0 2 0 2.04746 0.05250 1 2 0 45.9819 0.27863 2 2 0 605.581 2.41996 3 2 0 11.4575 0.13259 4 2 0 72.4080 0.43086 5 2 0 745.053 3.28910 6 2 0 0.34922 0.05927 7 2 0 100.118 0.71068 8 2 0 156.929 1.29060 9 2 0 0.72867 0.15707 10 2 0 0.60828 0.19094 11 2 0 19.8626 0.82992 12 2 0 0.72344 0.30486 1 3 0 2032.83 7.69796 2 3 0 2633.81 10.7511 3 3 0 205.551 0.96607 4 3 0 384.920 1.79068 5 3 0 209.877 1.11282 6 3 0 26.5366 0.28888 7 3 0 56.0419 0.48195 8 3 0 2.56827 0.15595 9 3 0 11.6406 0.35482 10 3 0 0.67221 0.21420 11 3 0 7.57373 0.61626 12 3 0 0.58590 0.29368 0 4 0 1547.79 8.10630 1 4 0 9.25196 0.08632 2 4 0 258.573 1.07399 3 4 0 1939.13 7.61101 4 4 0 483.773 2.26055 5 4 0 536.938 2.70267 6 4 0 90.6954 0.67062 7 4 0 2.37421 0.12297 8 4 0 4.56778 0.19656 9 4 0 36.6577 0.69064 10 4 0 31.7895 0.87892 11 4 0 19.3792 0.84521 12 4 0 0.12030 0.27651 1 5 0 3454.05 11.9573 2 5 0 368.691 1.50767 3 5 0 425.839 1.76441 4 5 0 172.735 0.90173 5 5 0 216.252 1.22998 6 5 0 56.5997 0.50554 7 5 0 515.772 3.21198 8 5 0 0.45735 0.11734 9 5 0 44.0132 0.86328 10 5 0 0.82235 0.26242 11 5 0 5.34820 0.52967 12 5 0 0.77168 0.37481 0 6 0 457.330 2.53971 1 6 0 367.333 1.46353 2 6 0 215.803 0.94596 3 6 0 1704.95 6.54576 4 6 0 10.3590 0.15387 5 6 0 291.736 1.63668 6 6 0 78.6166 0.63225 7 6 0 21.8241 0.34491 8 6 0 82.7442 0.96225 9 6 0 9.53032 0.40170 10 6 0 19.0738 0.71724 11 6 0 1.26700 0.33659 12 6 0 0.59147 0.42497 1 7 0 51.4868 0.29354 2 7 0 211.808 0.98314 3 7 0 62.4489 0.37905 4 7 0 109.482 0.66499 5 7 0 141.896 0.92756 6 7 0 131.543 1.00849 7 7 0 33.3025 0.46970 8 7 0 3.31021 0.19920 9 7 0 0.50473 0.18840 10 7 0 9.97285 0.51005 11 7 0 4.41376 0.45574 12 7 0 4.60187 0.72734 0 8 0 548.580 3.29693 1 8 0 25.9067 0.20719 2 8 0 237.051 1.15371 3 8 0 210.238 1.04405 4 8 0 0.60832 0.06425 5 8 0 7.96511 0.18348 6 8 0 0.38626 0.09987 7 8 0 2.03976 0.14553 8 8 0 88.6513 1.30253 9 8 0 7.39273 0.40795 10 8 0 7.48953 0.46400 11 8 0 0.32603 0.26424 1 9 0 8.30576 0.13025 2 9 0 277.498 1.44227 3 9 0 1.12575 0.07588 4 9 0 187.106 1.09413 5 9 0 3.78515 0.14062 6 9 0 50.6861 0.55507 7 9 0 8.43344 0.30101 8 9 0 1.73016 0.21344 9 9 0 1.61047 0.26068 10 9 0 18.9379 0.68216 11 9 0 1.04691 0.34154 0 10 0 968.271 6.48299 1 10 0 120.103 0.73521 2 10 0 16.4946 0.19933 3 10 0 174.721 1.01738 4 10 0 2.79280 0.11922 5 10 0 123.530 1.00930 6 10 0 109.523 1.13294 7 10 0 0.21926 0.13949 8 10 0 44.6416 0.94630 9 10 0 0.25257 0.20602 10 10 0 5.61438 0.45721 11 10 0 1.22409 0.44075 1 11 0 727.346 3.72347 2 11 0 253.123 1.56241 3 11 0 57.3530 0.48095 4 11 0 91.0199 0.76264 5 11 0 147.616 1.46642 6 11 0 10.1529 0.32872 7 11 0 103.454 1.71152 8 11 0 5.12190 0.34730 9 11 0 10.2869 0.54497 10 11 0 9.42741 0.63248 0 12 0 0.70461 0.11727 1 12 0 6.08672 0.16804 2 12 0 15.3550 0.24678 3 12 0 1.43981 0.11379 4 12 0 66.0389 0.74358 5 12 0 40.5176 0.72309 6 12 0 5.17025 0.32107 7 12 0 6.95258 0.39772 8 12 0 0.32905 0.19637 10 12 0 3.84063 0.51892 1 13 0 23.5851 0.34083 2 13 0 10.6680 0.24868 3 13 0 22.2147 0.37760 4 13 0 23.1604 0.51907 5 13 0 2.99785 0.26598 6 13 0 0.29649 0.20870 7 13 0 7.58494 0.47177 8 13 0 0.79337 0.26341 9 13 0 2.97211 0.44993 0 14 0 15.7757 0.48831 1 14 0 0.29673 0.12180 2 14 0 34.4425 0.71657 3 14 0 61.8931 0.97061 4 14 0 10.6283 0.40255 5 14 0 34.3360 0.90583 6 14 0 3.12011 0.37178 7 14 0 0.88359 0.25925 8 14 0 4.32582 0.42277 9 14 0 0.79224 0.34391 1 15 0 6.17931 0.32892 2 15 0 57.5489 1.21508 3 15 0 2.10468 0.27938 4 15 0 54.2216 1.21580 5 15 0 3.85694 0.39551 6 15 0 12.3744 0.66669 7 15 0 4.12023 0.47185 8 15 0 3.35487 0.50405 0 16 0 172.671 4.00811 1 16 0 0.24478 0.18699 2 16 0 32.0655 0.90414 3 16 0 6.02041 0.41400 4 16 0 2.49937 0.33440 5 16 0 4.29701 0.45272 6 16 0 15.7361 0.77845 7 16 0 1.80434 0.44217 1 17 0 0.88573 0.23883 2 17 0 6.94035 0.52241 3 17 0 0.08170 0.21077 4 17 0 5.30990 0.48044 5 17 0 2.24897 0.39594 6 17 0 4.76725 0.54651 0 18 0 1.61447 0.43828 1 18 0 0.52451 0.23995 2 18 0 0.05302 0.27363 3 18 0 0.90789 0.28967 4 18 0 0.54613 0.29394 5 18 0 2.62834 0.44581 1 19 0 12.9487 0.91914 2 19 0 0.04810 0.30485 3 19 0 0.00163 0.26695 1 0 1 802.415 3.14790 2 0 1 386.854 1.71000 3 0 1 402.503 1.73204 4 0 1 26.7414 0.22451 5 0 1 437.243 1.99004 6 0 1 28.7257 0.28057 7 0 1 65.0164 0.51411 8 0 1 0.20196 0.09472 9 0 1 6.69623 0.22869 10 0 1 2.73993 0.27145 11 0 1 11.1793 0.58039 12 0 1 0.54680 0.30753 13 0 1 3.34210 0.89376 0 1 1 986.359 5.36902 1 1 1 2303.20 9.48507 -1 -1 -1 2270.32 9.86239 -2 -1 -1 133.307 0.58634 2 1 1 131.748 0.63349 3 1 1 704.052 2.75086 -3 -1 -1 712.532 2.72809 4 1 1 188.789 0.95151 -4 -1 -1 184.117 0.89294 5 1 1 237.308 1.20553 -5 -1 -1 240.051 1.15066 6 1 1 12.7238 0.20689 -6 -1 -1 12.3156 0.18551 -7 -1 -1 91.9172 0.66614 7 1 1 90.4753 0.65551 8 1 1 8.24434 0.20234 -8 -1 -1 8.47066 0.20600 -9 -1 -1 30.6539 0.50647 9 1 1 29.1480 0.51309 -10 -1 -1 3.06947 0.28445 10 1 1 3.50882 0.30875 -11 -1 -1 13.3553 0.62308 11 1 1 13.2260 0.67756 -12 -1 -1 1.15345 0.34474 12 1 1 1.52584 0.34925 0 2 1 1495.19 6.45777 1 2 1 1014.77 4.31031 -1 -2 -1 1024.94 4.31289 2 2 1 322.174 1.29968 -2 -2 -1 315.774 1.29297 3 2 1 255.046 1.26418 -3 -2 -1 246.999 1.06068 4 2 1 19.1833 0.19630 -4 -2 -1 18.9514 0.18141 5 2 1 544.527 2.55618 -5 -2 -1 536.484 2.37407 -6 -2 -1 5.92183 0.12541 6 2 1 5.61593 0.13547 7 2 1 12.1270 0.21667 -7 -2 -1 11.6323 0.20191 -8 -2 -1 13.0529 0.28073 8 2 1 13.6130 0.29266 -9 -2 -1 5.62567 0.28155 9 2 1 5.36307 0.27734 10 2 1 7.47556 0.41449 -10 -2 -1 7.51176 0.40085 11 2 1 18.7093 0.76781 -11 -2 -1 18.2822 0.79811 12 2 1 2.15857 0.37708 -12 -2 -1 2.32638 0.39301 0 3 1 282.954 1.10227 1 3 1 170.669 0.77838 -1 -3 -1 172.764 0.75152 2 3 1 41.2100 0.24761 -2 -3 -1 39.3823 0.25000 3 3 1 175.504 0.83050 -3 -3 -1 175.731 0.83247 4 3 1 274.738 1.44178 -4 -3 -1 284.399 1.28679 -5 -3 -1 312.221 1.55302 5 3 1 315.923 1.60082 -6 -3 -1 307.051 1.63392 6 3 1 308.541 1.78697 -7 -3 -1 14.7261 0.22826 7 3 1 14.3852 0.24556 8 3 1 41.2165 0.53665 -8 -3 -1 41.5512 0.49329 9 3 1 0.75391 0.17652 -9 -3 -1 0.82342 0.15466 10 3 1 18.4208 0.64346 -10 -3 -1 19.5384 0.68553 -11 -3 -1 8.46916 0.59942 11 3 1 8.19352 0.63474 12 3 1 6.43375 0.56993 -12 -3 -1 6.38637 0.60812 0 4 1 3797.42 13.8950 -1 -4 -1 197.215 0.80879 1 4 1 198.713 0.79992 2 4 1 401.496 1.66724 -2 -4 -1 406.709 1.73694 3 4 1 64.0217 0.38154 -3 -4 -1 64.0542 0.35986 4 4 1 59.1426 0.40885 -4 -4 -1 59.2035 0.40063 5 4 1 256.656 1.46094 -5 -4 -1 256.147 1.37214 6 4 1 88.7436 0.64699 -6 -4 -1 87.2577 0.63281 -7 -4 -1 9.39479 0.19628 7 4 1 9.23920 0.21191 -8 -4 -1 96.3109 0.91345 8 4 1 94.9111 0.97597 -9 -4 -1 10.5484 0.35162 9 4 1 10.3699 0.38422 -10 -4 -1 6.32636 0.44538 10 4 1 7.14522 0.44678 11 4 1 10.0277 0.63725 -11 -4 -1 10.4445 0.64536 -12 -4 -1 0.27731 0.27178 12 4 1 0.11616 0.30071 0 5 1 443.666 1.68021 -1 -5 -1 398.578 1.50504 1 5 1 397.343 1.47754 2 5 1 140.637 0.66477 -2 -5 -1 134.685 0.63047 -3 -5 -1 38.3624 0.26107 3 5 1 39.0501 0.26772 -4 -5 -1 29.7698 0.26392 4 5 1 30.4398 0.28063 -5 -5 -1 39.6889 0.34834 5 5 1 39.3921 0.38026 -6 -5 -1 119.117 0.82706 6 5 1 116.886 0.88985 -7 -5 -1 23.9907 0.32112 7 5 1 24.8884 0.36350 -8 -5 -1 23.7889 0.36067 8 5 1 23.4594 0.40493 -9 -5 -1 2.77346 0.26075 9 5 1 2.89987 0.26328 10 5 1 6.85020 0.47960 -10 -5 -1 7.16421 0.48251 -11 -5 -1 2.99197 0.43227 11 5 1 2.80284 0.42948 12 5 1 2.32603 0.47415 -12 -5 -1 2.52352 0.54444 0 6 1 336.818 1.33947 -1 -6 -1 225.942 1.01162 1 6 1 223.259 0.93219 -2 -6 -1 220.771 0.96933 2 6 1 225.703 0.98236 3 6 1 98.4842 0.57187 -3 -6 -1 102.808 0.52285 -4 -6 -1 65.5230 0.42050 4 6 1 66.0505 0.45961 -5 -6 -1 60.2598 0.46468 5 6 1 62.7548 0.52111 -6 -6 -1 25.9012 0.30056 6 6 1 25.0003 0.32198 -7 -6 -1 67.8623 0.66725 7 6 1 68.9700 0.69615 -8 -6 -1 102.083 1.11803 8 6 1 102.913 1.13894 -9 -6 -1 2.34826 0.26506 9 6 1 2.17228 0.22999 10 6 1 10.6495 0.61898 -10 -6 -1 10.7259 0.52515 -11 -6 -1 0.81287 0.27514 11 6 1 1.20347 0.33382 12 6 1 1.10279 0.46848 -12 -6 -1 1.04747 0.47011 0 7 1 70.5339 0.38234 -1 -7 -1 369.718 1.62993 1 7 1 374.819 1.55522 -2 -7 -1 297.771 1.35401 2 7 1 295.891 1.32452 3 7 1 120.559 0.62571 -3 -7 -1 119.527 0.63931 4 7 1 52.6284 0.40539 -4 -7 -1 52.3963 0.37841 5 7 1 47.2595 0.43863 -5 -7 -1 47.7862 0.39060 6 7 1 3.79865 0.15585 -6 -7 -1 3.91064 0.14667 7 7 1 85.2892 0.89060 -7 -7 -1 82.6570 0.79431 8 7 1 3.81030 0.22957 -8 -7 -1 3.72269 0.22870 -9 -7 -1 9.72384 0.44511 9 7 1 9.81514 0.39674 -10 -7 -1 2.23916 0.30302 10 7 1 2.52783 0.35674 11 7 1 2.26826 0.35721 -11 -7 -1 2.18455 0.37970 -12 -7 -1 0.23779 0.40178 12 7 1 0.50767 0.47914 0 8 1 167.755 0.83956 1 8 1 38.9544 0.28394 -1 -8 -1 39.0880 0.27872 2 8 1 163.512 0.85266 -2 -8 -1 163.370 0.82059 -3 -8 -1 181.297 0.96836 3 8 1 182.245 0.93461 4 8 1 36.8962 0.32298 -4 -8 -1 37.1097 0.29170 5 8 1 171.698 1.14156 -5 -8 -1 171.821 1.02012 6 8 1 73.2408 0.70099 -6 -8 -1 73.3745 0.63587 -7 -8 -1 4.64989 0.19874 7 8 1 4.88023 0.20343 -8 -8 -1 1.74660 0.19871 8 8 1 1.58193 0.20278 9 8 1 3.57264 0.31055 -9 -8 -1 3.42631 0.29995 -10 -8 -1 1.63246 0.25891 10 8 1 1.61418 0.28363 -11 -8 -1 1.11349 0.30371 11 8 1 0.94526 0.30493 0 9 1 175.202 0.90678 -1 -9 -1 207.982 1.05514 1 9 1 202.578 1.07758 -2 -9 -1 61.2404 0.39933 2 9 1 61.6130 0.43294 3 9 1 111.904 0.67858 -3 -9 -1 111.461 0.68496 4 9 1 85.2918 0.58858 -4 -9 -1 86.2418 0.57546 5 9 1 4.58381 0.16314 -5 -9 -1 4.32789 0.13894 6 9 1 77.1503 0.77020 -6 -9 -1 77.7979 0.79700 7 9 1 64.6397 0.85346 -7 -9 -1 66.4714 0.84919 8 9 1 7.39537 0.40084 -8 -9 -1 7.17996 0.34636 9 9 1 10.8106 0.51214 -9 -9 -1 10.9190 0.50162 10 9 1 2.30097 0.32139 -10 -9 -1 2.12365 0.30368 -11 -9 -1 3.48914 0.46814 11 9 1 3.44449 0.47397 0 10 1 103.758 0.63706 1 10 1 11.7433 0.17032 -1 -10 -1 11.1433 0.15652 -2 -10 -1 206.639 1.13820 2 10 1 210.315 1.18247 -3 -10 -1 74.4210 0.51290 3 10 1 75.3794 0.54314 4 10 1 14.6990 0.23339 -4 -10 -1 14.8769 0.21169 5 10 1 22.1738 0.35113 -5 -10 -1 22.4716 0.32719 -6 -10 -1 24.0621 0.41874 6 10 1 24.7721 0.39446 -7 -10 -1 8.52827 0.32169 7 10 1 8.37244 0.32936 8 10 1 54.0634 1.15779 -8 -10 -1 52.7736 1.07070 -9 -10 -1 0.76982 0.23365 9 10 1 0.72604 0.22920 -10 -10 -1 8.76528 0.54656 10 10 1 9.00812 0.55303 11 10 1 0.15500 0.31429 -11 -10 -1 0.15963 0.37530 0 11 1 105.404 0.66352 -1 -11 -1 67.6684 0.50664 1 11 1 68.3870 0.52731 -2 -11 -1 92.0051 0.62898 2 11 1 90.7780 0.66372 3 11 1 44.8376 0.43709 -3 -11 -1 44.2091 0.39394 -4 -11 -1 57.3419 0.57615 4 11 1 57.5804 0.56055 -5 -11 -1 24.4208 0.40008 5 11 1 24.0353 0.46285 6 11 1 13.8449 0.37621 -6 -11 -1 13.3031 0.38311 -7 -11 -1 3.65447 0.27886 7 11 1 3.88847 0.27847 -8 -11 -1 0.61841 0.19891 8 11 1 0.60282 0.21586 9 11 1 0.75087 0.25009 -9 -11 -1 0.73440 0.26234 -10 -11 -1 1.04737 0.30962 10 11 1 1.08569 0.29679 0 12 1 108.448 0.75005 -1 -12 -1 4.81336 0.14189 1 12 1 4.85533 0.15482 -2 -12 -1 20.7821 0.28897 2 12 1 20.4690 0.29671 -3 -12 -1 6.71984 0.18314 3 12 1 6.69169 0.20599 4 12 1 0.19978 0.11121 -4 -12 -1 0.35954 0.10581 5 12 1 13.2013 0.40297 -5 -12 -1 13.0329 0.38292 6 12 1 7.66824 0.37715 -6 -12 -1 8.31411 0.39010 7 12 1 0.63884 0.20489 -7 -12 -1 0.49170 0.19442 -8 -12 -1 9.72483 0.49925 8 12 1 9.50592 0.51313 9 12 1 0.07982 0.23554 -9 -12 -1 0.12449 0.24658 -10 -12 -1 3.73071 0.46754 10 12 1 4.23891 0.53683 0 13 1 42.3600 0.45595 1 13 1 26.0682 0.37083 -1 -13 -1 25.9118 0.35451 -2 -13 -1 17.0082 0.33216 2 13 1 17.3548 0.29971 -3 -13 -1 16.2796 0.33291 3 13 1 15.8839 0.34973 -4 -13 -1 26.5362 0.52285 4 13 1 27.3906 0.52145 -5 -13 -1 28.1133 0.69047 5 13 1 28.0479 0.66393 6 13 1 34.3089 0.96744 -6 -13 -1 33.7732 0.96194 -7 -13 -1 5.07076 0.40544 7 13 1 5.25435 0.37988 -8 -13 -1 2.74803 0.35306 8 13 1 2.87078 0.39900 9 13 1 7.56098 0.64532 -9 -13 -1 7.26811 0.62189 0 14 1 67.5434 0.83413 1 14 1 10.0430 0.30446 -1 -14 -1 10.0081 0.29332 2 14 1 19.3341 0.47367 -2 -14 -1 20.2673 0.50480 3 14 1 28.5052 0.58540 -3 -14 -1 28.7698 0.61786 -4 -14 -1 14.1255 0.43849 4 14 1 14.5253 0.49163 -5 -14 -1 43.0076 1.04747 5 14 1 42.1878 1.01562 6 14 1 0.77268 0.25341 -6 -14 -1 0.74511 0.25722 7 14 1 5.06901 0.43714 -7 -14 -1 5.38934 0.42543 -8 -14 -1 3.21353 0.38032 8 14 1 3.19146 0.43432 9 14 1 0.21466 0.29500 -9 -14 -1 0.14862 0.27456 0 15 1 18.0879 0.51729 -1 -15 -1 80.6968 1.30633 1 15 1 79.1484 1.32539 2 15 1 1.29082 0.22434 -2 -15 -1 1.35119 0.24438 -3 -15 -1 2.85559 0.29930 3 15 1 3.12558 0.29658 4 15 1 8.05559 0.45739 -4 -15 -1 8.35542 0.49469 -5 -15 -1 15.2712 0.68569 5 15 1 15.3003 0.68108 -6 -15 -1 2.79111 0.38435 6 15 1 2.84279 0.35849 -7 -15 -1 8.61198 0.58141 7 15 1 8.07368 0.65366 8 15 1 1.21056 0.41365 -8 -15 -1 1.25065 0.33824 0 16 1 0.25680 0.19904 -1 -16 -1 3.28028 0.28942 1 16 1 3.12277 0.30824 -2 -16 -1 0.92793 0.24723 2 16 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17.4322 0.84062 -4 -3 -35 3.53045 0.46794 4 3 35 3.84406 0.44475 5 3 35 10.7960 0.72439 -5 -3 -35 10.9603 0.78429 6 3 35 5.85673 0.72162 -6 -3 -35 5.50944 0.71271 0 4 35 5.45938 0.52242 -1 -4 -35 6.00783 0.56698 1 4 35 6.22485 0.52567 2 4 35 1.03311 0.29785 -2 -4 -35 1.19320 0.33469 3 4 35 1.42805 0.30169 -3 -4 -35 1.57933 0.36075 -4 -4 -35 0.11447 0.28710 5 4 35 1.22991 0.33605 -5 -4 -35 1.51667 0.40490 -6 -4 -35 0.27412 0.36151 6 4 35 0.24230 0.32467 0 5 35 2.10435 0.36547 1 5 35 6.02786 0.55633 -1 -5 -35 5.50918 0.50155 -2 -5 -35 3.15787 0.40102 2 5 35 3.32480 0.38701 3 5 35 0.05347 0.23528 -3 -5 -35 0.11877 0.27643 4 5 35 0.11579 0.25449 -4 -5 -35 0.11976 0.28694 -5 -5 -35 0.80889 0.35134 5 5 35 0.67185 0.32437 0 6 35 6.66879 0.59345 1 6 35 6.22161 0.54637 -1 -6 -35 5.89387 0.52402 2 6 35 0.19240 0.26218 -2 -6 -35 0.29707 0.28252 -3 -6 -35 0.39363 0.27943 3 6 35 0.34469 0.25928 4 6 35 0.17181 0.26905 -4 -6 -35 0.13438 0.29243 -5 -6 -35 0.85559 0.34127 5 6 35 0.79151 0.33645 0 7 35 20.4191 0.97676 -1 -7 -35 0.31004 0.32096 1 7 35 0.32523 0.25046 -2 -7 -35 5.88112 0.55453 2 7 35 5.88430 0.55745 -3 -7 -35 1.20070 0.33824 3 7 35 1.31812 0.34346 -4 -7 -35 1.06065 0.34032 4 7 35 1.16941 0.35804 0 8 35 2.26078 0.44697 2 8 35 6.01620 0.65848 -2 -8 -35 6.02258 0.58151 -3 -8 -35 0.25159 0.27697 3 8 35 0.18262 0.29015 4 8 35 9.45209 0.78187 -4 -8 -35 9.36926 0.75445 0 9 35 3.46972 0.49166 -1 -9 -35 0.31105 0.30171 1 9 35 0.35232 0.31235 -2 -9 -35 1.13098 0.35824 2 9 35 1.35872 0.41699 -3 -9 -35 2.22602 0.43717 3 9 35 2.25292 0.46784 0 10 35 0.37609 0.38581 -1 -10 -35 5.32057 0.69604 1 10 35 5.51831 0.72798 0 0 36 37.9341 1.65304 1 0 36 15.8756 0.75287 2 0 36 1.23313 0.28485 3 0 36 0.14760 0.23092 4 0 36 0.31335 0.25785 5 0 36 1.33382 0.35684 6 0 36 2.40739 0.47160 0 1 36 0.03293 0.26338 -1 -1 -36 4.03064 0.51728 1 1 36 4.48743 0.43693 2 1 36 9.75782 0.61926 -2 -1 -36 10.2491 0.64225 -3 -1 -36 2.10175 0.34688 3 1 36 1.93486 0.35486 -4 -1 -36 0.20273 0.25439 4 1 36 0.20840 0.27885 -5 -1 -36 3.38582 0.43730 5 1 36 3.65282 0.52684 -6 -1 -36 1.32781 0.44690 6 1 36 1.42328 0.42539 0 2 36 0.40842 0.28685 -1 -2 -36 7.11639 0.70663 1 2 36 6.59076 0.45908 2 2 36 7.05967 0.51162 -2 -2 -36 7.12958 0.65390 -3 -2 -36 7.75636 0.69493 3 2 36 7.89527 0.55662 4 2 36 6.60335 0.55686 -4 -2 -36 6.84908 0.61990 5 2 36 2.27791 0.42614 -5 -2 -36 1.95967 0.47251 -6 -2 -36 0.12645 0.79365 0 3 36 8.93576 0.64468 1 3 36 5.24512 0.48898 -1 -3 -36 4.92891 0.54384 2 3 36 10.0870 0.61615 -2 -3 -36 9.47681 0.72705 -3 -3 -36 1.25669 0.37846 3 3 36 1.15402 0.32754 -4 -3 -36 1.55660 0.40774 4 3 36 1.42605 0.34403 5 3 36 2.83079 0.43508 -5 -3 -36 2.83523 0.48429 0 4 36 6.87734 0.59023 -1 -4 -36 0.26339 0.28773 1 4 36 0.35989 0.28058 2 4 36 0.79376 0.29451 -2 -4 -36 0.69554 0.34094 3 4 36 3.66240 0.42572 -3 -4 -36 3.38053 0.50493 -4 -4 -36 10.4797 0.87624 4 4 36 10.2837 0.64308 -5 -4 -36 2.47011 0.52316 5 4 36 2.24600 0.45843 0 5 36 6.80211 0.57619 1 5 36 5.00327 0.52234 -1 -5 -36 5.65019 0.57513 -2 -5 -36 1.82654 0.39488 2 5 36 1.82534 0.33375 -3 -5 -36 3.13429 0.53435 3 5 36 2.73883 0.38713 -4 -5 -36 0.04838 0.31214 4 5 36 0.03513 0.27326 -5 -5 -36 0.51853 0.38280 5 5 36 0.54102 0.32396 0 6 36 11.7217 0.75525 1 6 36 7.07015 0.63119 -1 -6 -36 7.16266 0.63194 2 6 36 0.08551 0.26363 -2 -6 -36 0.22266 0.28130 -3 -6 -36 1.72439 0.36310 3 6 36 1.58266 0.35048 -4 -6 -36 0.89757 0.33072 4 6 36 0.81211 0.33979 0 7 36 1.72046 0.39982 -1 -7 -36 1.55280 0.40608 1 7 36 1.47470 0.38703 2 7 36 6.98687 0.66216 -2 -7 -36 6.28892 0.62208 -3 -7 -36 1.24405 0.34912 3 7 36 1.03832 0.35663 4 7 36 0.98963 0.36115 -4 -7 -36 1.09896 0.38406 0 8 36 3.51780 0.53545 -1 -8 -36 10.1970 0.85246 1 8 36 10.0808 0.76155 2 8 36 2.75140 0.50723 -2 -8 -36 2.75870 0.45199 3 8 36 0.55488 0.35482 -3 -8 -36 0.48417 0.31367 0 9 36 1.95153 0.45127 1 9 36 0.87844 0.36159 -1 -9 -36 1.02625 0.36312 1 0 37 1.62557 0.35012 2 0 37 1.08556 0.29327 3 0 37 0.16051 0.25089 4 0 37 3.97691 0.46750 5 0 37 0.76838 0.32935 0 1 37 1.60969 0.39646 -1 -1 -37 5.15594 0.56981 1 1 37 5.81255 0.54982 -2 -1 -37 5.04456 0.51828 2 1 37 5.34099 0.51051 3 1 37 1.59396 0.35222 -3 -1 -37 1.43124 0.32926 4 1 37 0.27255 0.29963 -4 -1 -37 0.29018 0.27454 -5 -1 -37 3.93868 0.52484 5 1 37 3.88781 0.55242 0 2 37 0.17053 0.33247 -1 -2 -37 0.94221 0.39526 1 2 37 1.03357 0.28079 -2 -2 -37 1.25160 0.37565 2 2 37 1.07610 0.29908 -3 -2 -37 3.19771 0.50515 3 2 37 3.00376 0.39575 -4 -2 -37 3.96928 0.63103 4 2 37 4.24037 0.48160 -5 -2 -37 0.89633 0.41158 5 2 37 0.69154 0.35180 0 3 37 0.13340 0.29170 1 3 37 0.51797 0.30305 -1 -3 -37 0.81861 0.35484 -2 -3 -37 3.82585 0.53384 2 3 37 3.29247 0.42557 -3 -3 -37 0.10223 0.30144 3 3 37 0.21818 0.27503 -4 -3 -37 3.01721 0.54283 4 3 37 3.02038 0.43965 5 3 37 0.38195 0.31739 -5 -3 -37 0.25873 0.35398 0 4 37 4.20831 0.51069 1 4 37 17.6503 0.89938 -1 -4 -37 18.0400 0.88258 2 4 37 3.97749 0.45305 -2 -4 -37 3.94521 0.54739 3 4 37 0.82201 0.31575 -3 -4 -37 0.97295 0.37946 -4 -4 -37 1.33507 0.45130 4 4 37 1.37883 0.38694 0 5 37 0.10056 0.27935 -1 -5 -37 2.54324 0.45273 1 5 37 2.38411 0.45138 -3 -5 -37 0.12986 0.28983 3 5 37 0.19109 0.27512 -4 -5 -37 0.54138 0.37866 4 5 37 0.49578 0.31833 0 6 37 2.17678 0.42304 -1 -6 -37 1.98761 0.44164 1 6 37 2.22379 0.48124 -2 -6 -37 0.98868 0.38453 2 6 37 0.94247 0.35837 -3 -6 -37 1.10754 0.37415 3 6 37 0.92113 0.35091 0 7 37 5.13173 0.62842 1 7 37 1.85888 0.44813 -1 -7 -37 2.22752 0.50526 -2 -7 -37 4.23422 0.60350 2 7 37 4.50876 0.57052 3 7 37 1.76512 0.69815 -3 -7 -37 1.98600 1.25526 0 8 37 0.09393 0.31176 1 8 37 0.30812 0.38045 -1 -8 -37 0.19180 0.35194 0 0 38 0.19571 0.37044 1 0 38 0.73733 0.33946 2 0 38 2.29330 0.38086 3 0 38 0.43202 0.27994 4 0 38 0.75641 0.31387 0 1 38 1.29834 0.36090 -1 -1 -38 3.55286 0.50927 1 1 38 3.71075 0.47879 2 1 38 5.03551 0.51855 -2 -1 -38 5.24179 0.55853 3 1 38 1.47142 0.35207 -3 -1 -38 1.53172 0.36624 4 1 38 3.62058 0.50409 -4 -1 -38 3.86886 0.47731 0 2 38 1.63627 0.44840 1 2 38 13.3980 0.73456 -1 -2 -38 13.5683 0.97796 2 2 38 1.63451 0.34918 -2 -2 -38 1.51271 0.46076 3 2 38 0.21094 0.27281 -3 -2 -38 0.16528 0.35117 -4 -2 -38 6.95676 0.82436 4 2 38 7.32079 0.68536 0 3 38 17.0068 1.04397 1 3 38 1.10429 0.32479 -1 -3 -38 0.90754 0.32459 2 3 38 7.17971 0.64700 -2 -3 -38 7.86274 0.72673 3 3 38 1.68866 0.38320 -3 -3 -38 1.54270 0.42020 -4 -3 -38 0.46697 0.38135 4 3 38 0.37098 0.31624 0 4 38 0.03077 0.32285 -1 -4 -38 1.33379 0.35212 1 4 38 1.22766 0.36914 -2 -4 -38 1.06111 0.33949 2 4 38 0.84430 0.33521 -3 -4 -38 3.66964 0.55854 3 4 38 4.33441 0.53751 1 5 38 1.38647 0.47110 -1 -5 -38 1.47460 0.39654 -2 -5 -38 7.28188 0.65251 2 5 38 7.24306 0.71502 3 5 38 0.09162 0.26933 0 6 38 0.22815 0.30619 1 6 38 3.82229 0.66668 -1 -6 -38 3.90909 0.55140 2 6 38 1.96948 0.43066 -2 -6 -38 1.89524 0.47274 0 7 38 1.90868 0.48890 0 7 38 1.90868 0.48890 0 7 38 1.90868 0.48890 0 7 38 1.90868 0.48890 1 7 38 2.09038 0.51122 1 7 38 2.09038 0.51122 1 7 38 2.09038 0.51122 1 7 38 2.09038 0.51122 -1 -7 -38 2.04434 0.60498 -1 -7 -38 2.04434 0.60498 -1 -7 -38 2.04434 0.60498 -1 -7 -38 2.04434 0.60498 1 0 39 3.43905 0.52122 1 0 39 3.43905 0.52122 1 0 39 3.43905 0.52122 1 0 39 3.43905 0.52122 2 0 39 0.11380 0.26838 2 0 39 0.11380 0.26838 2 0 39 0.11380 0.26838 2 0 39 0.11380 0.26838 3 0 39 5.13638 0.54860 3 0 39 5.13638 0.54860 3 0 39 5.13638 0.54860 3 0 39 5.13638 0.54860 0 1 39 1.04411 0.35583 0 1 39 1.04411 0.35583 0 1 39 1.04411 0.35583 0 1 39 1.04411 0.35583 1 1 39 0.47771 0.37543 1 1 39 0.47771 0.37543 1 1 39 0.47771 0.37543 1 1 39 0.47771 0.37543 -1 -1 -39 0.54684 0.34487 -1 -1 -39 0.54684 0.34487 -1 -1 -39 0.54684 0.34487 -1 -1 -39 0.54684 0.34487 2 1 39 5.95177 0.58133 2 1 39 5.95177 0.58133 2 1 39 5.95177 0.58133 2 1 39 5.95177 0.58133 -2 -1 -39 5.63889 0.59329 -2 -1 -39 5.63889 0.59329 -2 -1 -39 5.63889 0.59329 -2 -1 -39 5.63889 0.59329 -3 -1 -39 0.45605 0.31787 -3 -1 -39 0.45605 0.31787 -3 -1 -39 0.45605 0.31787 -3 -1 -39 0.45605 0.31787 3 1 39 0.38907 0.30230 3 1 39 0.38907 0.30230 3 1 39 0.38907 0.30230 3 1 39 0.38907 0.30230 0 2 39 0.06855 0.34834 0 2 39 0.06855 0.34834 0 2 39 0.06855 0.34834 0 2 39 0.06855 0.34834 -1 -2 -39 6.65413 0.78742 -1 -2 -39 6.65413 0.78742 -1 -2 -39 6.65413 0.78742 -1 -2 -39 6.65413 0.78742 1 2 39 6.49393 0.70598 1 2 39 6.49393 0.70598 1 2 39 6.49393 0.70598 1 2 39 6.49393 0.70598 2 2 39 2.89546 0.42774 2 2 39 2.89546 0.42774 2 2 39 2.89546 0.42774 2 2 39 2.89546 0.42774 -2 -2 -39 2.89238 0.57231 -2 -2 -39 2.89238 0.57231 -2 -2 -39 2.89238 0.57231 -2 -2 -39 2.89238 0.57231 3 2 39 1.54754 0.39322 3 2 39 1.54754 0.39322 3 2 39 1.54754 0.39322 3 2 39 1.54754 0.39322 -3 -2 -39 1.39071 0.47305 -3 -2 -39 1.39071 0.47305 -3 -2 -39 1.39071 0.47305 -3 -2 -39 1.39071 0.47305 0 3 39 0.45714 0.36783 0 3 39 0.45714 0.36783 0 3 39 0.45714 0.36783 0 3 39 0.45714 0.36783 -1 -3 -39 4.46355 0.52134 -1 -3 -39 4.46355 0.52134 -1 -3 -39 4.46355 0.52134 -1 -3 -39 4.46355 0.52134 1 3 39 4.69592 0.52562 1 3 39 4.69592 0.52562 1 3 39 4.69592 0.52562 1 3 39 4.69592 0.52562 2 3 39 4.98245 0.65332 2 3 39 4.98245 0.65332 2 3 39 4.98245 0.65332 2 3 39 4.98245 0.65332 -2 -3 -39 5.03646 0.64789 -2 -3 -39 5.03646 0.64789 -2 -3 -39 5.03646 0.64789 -2 -3 -39 5.03646 0.64789 -3 -3 -39 0.22742 0.32214 -3 -3 -39 0.22742 0.32214 -3 -3 -39 0.22742 0.32214 -3 -3 -39 0.22742 0.32214 3 3 39 0.23505 0.32153 3 3 39 0.23505 0.32153 3 3 39 0.23505 0.32153 3 3 39 0.23505 0.32153 0 4 39 0.98301 0.41339 0 4 39 0.98301 0.41339 0 4 39 0.98301 0.41339 0 4 39 0.98301 0.41339 1 4 39 1.16589 0.43746 1 4 39 1.16589 0.43746 1 4 39 1.16589 0.43746 1 4 39 1.16589 0.43746 -1 -4 -39 0.96139 0.33736 -1 -4 -39 0.96139 0.33736 -1 -4 -39 0.96139 0.33736 -1 -4 -39 0.96139 0.33736 -2 -4 -39 1.98844 0.40713 -2 -4 -39 1.98844 0.40713 -2 -4 -39 1.98844 0.40713 -2 -4 -39 1.98844 0.40713 2 4 39 2.26268 0.52066 2 4 39 2.26268 0.52066 2 4 39 2.26268 0.52066 2 4 39 2.26268 0.52066 0 5 39 3.36403 0.67631 0 5 39 3.36403 0.67631 0 5 39 3.36403 0.67631 0 5 39 3.36403 0.67631 1 5 39 0.07475 0.37474 1 5 39 0.07475 0.37474 1 5 39 0.07475 0.37474 1 5 39 0.07475 0.37474 -1 -5 -39 0.20041 0.31011 -1 -5 -39 0.20041 0.31011 -1 -5 -39 0.20041 0.31011 -1 -5 -39 0.20041 0.31011 2 5 39 1.89963 0.75270 2 5 39 1.89963 0.75270 2 5 39 1.89963 0.75270 2 5 39 1.89963 0.75270 -2 -5 -39 1.31149 1.17995 -2 -5 -39 1.31149 1.17995 -2 -5 -39 1.31149 1.17995 -2 -5 -39 1.31149 1.17995 0 0 40 0.47671 0.49045 0 0 40 0.47671 0.49045 0 0 40 0.47671 0.49045 0 0 40 0.47671 0.49045 1 0 40 5.18374 0.64055 1 0 40 5.18374 0.64055 1 0 40 5.18374 0.64055 1 0 40 5.18374 0.64055 2 0 40 0.36045 0.30853 2 0 40 0.36045 0.30853 2 0 40 0.36045 0.30853 2 0 40 0.36045 0.30853 0 1 40 0.10805 0.30805 0 1 40 0.10805 0.30805 0 1 40 0.10805 0.30805 0 1 40 0.10805 0.30805 -1 -1 -40 1.90204 0.45436 -1 -1 -40 1.90204 0.45436 -1 -1 -40 1.90204 0.45436 -1 -1 -40 1.90204 0.45436 1 1 40 1.77559 0.43384 1 1 40 1.77559 0.43384 1 1 40 1.77559 0.43384 1 1 40 1.77559 0.43384 -2 -1 -40 0.89642 0.39231 -2 -1 -40 0.89642 0.39231 -2 -1 -40 0.89642 0.39231 -2 -1 -40 0.89642 0.39231 2 1 40 0.84553 0.43023 2 1 40 0.84553 0.43023 2 1 40 0.84553 0.43023 2 1 40 0.84553 0.43023 0 2 40 0.30901 0.37953 0 2 40 0.30901 0.37953 0 2 40 0.30901 0.37953 0 2 40 0.30901 0.37953 1 2 40 4.09499 0.78328 1 2 40 4.09499 0.78328 1 2 40 4.09499 0.78328 1 2 40 4.09499 0.78328 -1 -2 -40 4.22337 0.59475 -1 -2 -40 4.22337 0.59475 -1 -2 -40 4.22337 0.59475 -1 -2 -40 4.22337 0.59475 2 2 40 1.70979 0.45767 2 2 40 1.70979 0.45767 2 2 40 1.70979 0.45767 2 2 40 1.70979 0.45767 -2 -2 -40 1.71866 0.51772 -2 -2 -40 1.71866 0.51772 -2 -2 -40 1.71866 0.51772 -2 -2 -40 1.71866 0.51772 0 3 40 1.47852 0.46004 0 3 40 1.47852 0.46004 0 3 40 1.47852 0.46004 0 3 40 1.47852 0.46004 -1 -3 -40 1.04472 0.35785 -1 -3 -40 1.04472 0.35785 -1 -3 -40 1.04472 0.35785 -1 -3 -40 1.04472 0.35785 1 3 40 0.77116 0.37065 1 3 40 0.77116 0.37065 1 3 40 0.77116 0.37065 1 3 40 0.77116 0.37065 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) 99.714(8) 1_555 1_555 1_555 yes C(1) S(1) C(3) 106.740(6) 1_555 1_555 1_555 yes C(2) S(1) C(3) 105.057(6) 1_555 1_555 1_555 yes S(1) C(1) H(1A) 105.111(11) 1_555 1_555 1_555 yes S(1) C(1) H(1B) 108.543(10) 1_555 1_555 1_555 yes S(1) C(1) H(1C) 105.232(11) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 113.105(14) 1_555 1_555 1_555 yes H(1A) C(1) H(1C) 110.631(12) 1_555 1_555 1_555 yes H(1B) C(1) H(1C) 113.532(14) 1_555 1_555 1_555 yes S(1) C(2) H(2A) 106.127(9) 1_555 1_555 1_555 yes S(1) C(2) H(2B) 105.573(9) 1_555 1_555 1_555 yes S(1) C(2) H(2C) 109.755(10) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 110.279(12) 1_555 1_555 1_555 yes H(2A) C(2) H(2C) 113.011(12) 1_555 1_555 1_555 yes H(2B) C(2) H(2C) 111.679(12) 1_555 1_555 1_555 yes S(1) C(3) C(4) 122.742(11) 1_555 1_555 1_555 yes S(1) C(3) C(11) 125.783(12) 1_555 1_555 1_555 yes C(4) C(3) C(11) 111.205(15) 1_555 1_555 1_555 yes O(1) C(4) C(3) 130.011(13) 1_555 1_555 1_555 yes O(1) C(4) C(5) 124.850(12) 1_555 1_555 1_555 yes C(3) C(4) C(5) 105.130(13) 1_555 1_555 1_555 yes C(4) C(5) C(6) 129.732(14) 1_555 1_555 1_555 yes C(4) C(5) C(10) 109.097(11) 1_555 1_555 1_555 yes C(6) C(5) C(10) 121.164(12) 1_555 1_555 1_555 yes C(5) C(6) C(7) 117.763(15) 1_555 1_555 1_555 yes C(5) C(6) H(6) 122.755(15) 1_555 1_555 1_555 yes C(7) C(6) H(6) 119.481(15) 1_555 1_555 1_555 yes C(6) C(7) C(8) 120.919(13) 1_555 1_555 1_555 yes C(6) C(7) H(7) 119.402(17) 1_555 1_555 1_555 yes C(8) C(7) H(7) 119.675(14) 1_555 1_555 1_555 yes C(7) C(8) C(9) 120.961(13) 1_555 1_555 1_555 yes C(7) C(8) H(8) 117.747(13) 1_555 1_555 1_555 yes C(9) C(8) H(8) 121.277(17) 1_555 1_555 1_555 yes C(8) C(9) C(10) 117.643(15) 1_555 1_555 1_555 yes C(8) C(9) H(9) 119.337(15) 1_555 1_555 1_555 yes C(10) C(9) H(9) 123.015(15) 1_555 1_555 1_555 yes C(5) C(10) C(9) 121.546(12) 1_555 1_555 1_555 yes C(5) C(10) C(11) 108.765(11) 1_555 1_555 1_555 yes C(9) C(10) C(11) 129.666(14) 1_555 1_555 1_555 yes O(2) C(11) C(3) 129.200(13) 1_555 1_555 1_555 yes O(2) C(11) C(10) 125.067(12) 1_555 1_555 1_555 yes C(3) C(11) C(10) 105.727(13) 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) 1.79842(15) 1_555 1_555 yes S(1) C(2) 1.78854(13) 1_555 1_555 yes S(1) C(3) 1.71210(16) 1_555 1_555 yes O(1) C(4) 1.23268(19) 1_555 1_555 yes O(2) C(11) 1.23754(19) 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) 1.4423(2) 1_555 1_555 yes C(3) C(11) 1.4357(2) 1_555 1_555 yes C(4) C(5) 1.5060(2) 1_555 1_555 yes C(5) C(6) 1.3842(2) 1_555 1_555 yes C(5) C(10) 1.3988(2) 1_555 1_555 yes C(6) C(7) 1.4036(2) 1_555 1_555 yes C(6) H(6) 1.083 1_555 1_555 yes C(7) C(8) 1.3969(3) 1_555 1_555 yes C(7) H(7) 1.083 1_555 1_555 yes C(8) C(9) 1.4014(2) 1_555 1_555 yes C(8) H(8) 1.083 1_555 1_555 yes C(9) C(10) 1.38374(19) 1_555 1_555 yes C(9) H(9) 1.083 1_555 1_555 yes C(10) C(11) 1.50157(19) 1_555 1_555 yes _cod_database_fobs_code 2300724