#------------------------------------------------------------------------------ #$Date: 2024-10-30 03:36:58 +0200 (Wed, 30 Oct 2024) $ #$Revision: 295674 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160191.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7160191 loop_ _publ_author_name 'Nguyen, Le Anh' 'Nguyen, Thi Thu Tram' 'Ngo, Quoc Anh' 'Retailleau, Pascal' 'Nguyen, Thanh Binh' _publ_section_title ; Solvent-free and Catalyst-free Reaction of o-Amino Benzophenone with Aryl Isothiocyanates: Expedient Access to Congested 4-Phenyl-4-Hydroxyquinazolin-2-thione Derivatives ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB01452A _journal_year 2024 _chemical_formula_moiety 'C15 H14 N2 O S, C2 H6 O S' _chemical_formula_sum 'C17 H20 N2 O2 S2' _chemical_formula_weight 348.493 _chemical_name_systematic "'rac-(R)-4-hydroxy-4-methyl-3-phenyl-3,4-dihydroquinazoline-2(1H)-thione, dmso solvate'" _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _audit_creation_date 2024-07-08 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-07-08 deposited with the CCDC. 2024-10-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.794(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4378(7) _cell_length_b 7.5087(5) _cell_length_c 19.5257(11) _cell_measurement_reflns_used 6348 _cell_measurement_temperature 292.46(15) _cell_measurement_theta_max 27.8930 _cell_measurement_theta_min 2.8750 _cell_volume 1810.73(19) _computing_cell_refinement 'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _diffrn_ambient_environment air _diffrn_ambient_temperature 292.46(15) _diffrn_detector 'Dectris PILATUS3 R 200K-A area detector' _diffrn_detector_area_resol_mean 5.811 _diffrn_detector_type 'Hybrid Photon Counting area detector' _diffrn_measured_fraction_theta_full 0.9957 _diffrn_measured_fraction_theta_max 0.9470 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f 0.00 180.00 1.00 10.00 0.00 0.00 0.00 -- 180 2 \f 180.00 360.00 1.00 10.00 0.00 0.00 5.00 -- 180 ; _diffrn_measurement_device 'kappa gonio four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB PRO' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0114685000 _diffrn_orient_matrix_UB_12 0.0265053000 _diffrn_orient_matrix_UB_13 -0.0349732000 _diffrn_orient_matrix_UB_21 0.0289615000 _diffrn_orient_matrix_UB_22 -0.0748939000 _diffrn_orient_matrix_UB_23 -0.0103193000 _diffrn_orient_matrix_UB_31 -0.0482337000 _diffrn_orient_matrix_UB_32 -0.0511138000 _diffrn_orient_matrix_UB_33 -0.0030234000 _diffrn_radiation_collimation '0.3 mm' _diffrn_radiation_monochromator 'Rigaku Integrated Confocal MaxFlux double bounce multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 0.9957 _diffrn_reflns_Laue_measured_fraction_max 0.9470 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 24181 _diffrn_reflns_point_group_measured_fraction_full 0.9957 _diffrn_reflns_point_group_measured_fraction_max 0.9470 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.82 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku micromax 003' _exptl_absorpt_coefficient_mu 0.304 _exptl_absorpt_correction_T_max 0.91108 _exptl_absorpt_correction_T_min 0.91108 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description tab _exptl_crystal_F_000 736 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad 0.201 _refine_diff_density_max 0.2929 _refine_diff_density_min -0.2293 _refine_diff_density_rms 0.0465 _refine_ls_d_res_high 0.7701 _refine_ls_d_res_low 7.2220 _refine_ls_goodness_of_fit_ref 1.0824 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 11 _refine_ls_number_parameters 311 _refine_ls_number_reflns 3933 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 1.0726 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max -0.0010 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4973P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0869 _refine_ls_wR_factor_ref 0.0929 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 23 _reflns_limit_l_min 0 _reflns_number_gt 3156 _reflns_number_total 3933 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL exp_1439_a.res in P2(1)/c REM Old TITL exp_1439 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.220, Rweak 0.030, Alpha 0.037 REM 1.131 for 282 systematic absences, Orientation as input REM Formula found by SHELXT: C16 N3 O2 S REM RIGU CELL 0.71073 12.437817 7.508735 19.525705 90 96.7942 90 ZERR 4 0.000697 0.000461 0.001109 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 68 80 8 8 8 EQIV $1 -X,-Y,1-Z EQIV $2 +X,-1+Y,+Z DELU O2 S2 C16 C17 SIMU 0.02 0.04 2 O2 > C17B DELU O2B S2B C16B C17B L.S. 4 PLAN 6 TEMP 19 CONF HTAB O1 S2 HTAB O1 O2 HTAB O1 O2B HTAB N2 S1_$1 HTAB C17 O1_$2 BOND ACTA list 4 fmap 2 MORE -1 BOND $H 0.19395 AFI X0 SHEL 999 0.77 OMIT 2 0 8 WGHT 0.026854 0.497294 FVAR 1.386738 0.733705 REM REM REM S1 5 0.09196 0.19577 0.45290 11.00000 0.06322 0.07362 0.03530 = 0.00272 0.00106 -0.02401 O1 4 0.32862 0.46585 0.64682 11.00000 0.04996 0.05744 0.05646 = -0.00751 -0.00574 -0.00671 N1 3 0.19206 0.37543 0.55951 11.00000 0.03980 0.04910 0.03931 = 0.00151 0.00319 -0.00559 C1 1 0.12394 0.24312 0.53727 11.00000 0.03747 0.05181 0.03418 = 0.00247 0.00127 -0.00603 H1 2 0.36786 0.34892 0.64498 11.00000 0.08175 N2 3 0.07984 0.14474 0.58437 11.00000 0.05190 0.06278 0.03768 = 0.00619 0.00265 -0.01477 H2N 2 0.03099 0.05052 0.56631 11.00000 0.07157 C2 1 0.21704 0.43253 0.63367 11.00000 0.04467 0.05018 0.04305 = -0.00513 0.00048 0.00212 C3 1 0.18175 0.28947 0.68033 11.00000 0.04687 0.05894 0.03401 = -0.00420 0.00383 0.00609 C4 1 0.11112 0.15538 0.65489 11.00000 0.04417 0.05668 0.03632 = 0.00384 0.00672 0.00395 C5 1 0.07300 0.02971 0.69907 11.00000 0.06189 0.06861 0.04315 = 0.01199 0.01624 0.00273 H5 2 0.01793 -0.07145 0.67592 11.00000 0.09807 C6 1 0.10777 0.03635 0.76865 11.00000 0.07460 0.08825 0.04406 = 0.01443 0.01843 0.01225 H6 2 0.07711 -0.06271 0.80321 11.00000 0.11324 C7 1 0.17993 0.16704 0.79483 11.00000 0.08372 0.10344 0.03282 = 0.00294 0.01117 0.01949 H7 2 0.20600 0.17788 0.84766 11.00000 0.11327 C8 1 0.21646 0.29386 0.75100 11.00000 0.06899 0.08531 0.03659 = -0.00747 0.00223 0.00644 H8 2 0.26966 0.39866 0.76909 11.00000 0.10134 C9 1 0.15961 0.60719 0.64540 11.00000 0.07432 0.06068 0.06208 = -0.00611 0.00930 0.01397 H9A 2 0.17456 0.64104 0.69752 11.00000 0.10764 H9B 2 0.07182 0.58900 0.63367 11.00000 0.09841 H9C 2 0.19038 0.70623 0.61291 11.00000 0.08671 C10 1 0.23566 0.48421 0.50865 11.00000 0.04053 0.05157 0.04602 = 0.00075 0.00741 -0.00517 C11 1 0.17739 0.62881 0.48001 11.00000 0.06612 0.06555 0.06719 = 0.01834 0.01890 0.01054 H11 2 0.10342 0.66101 0.49690 11.00000 0.11606 C12 1 0.21990 0.73358 0.43123 11.00000 0.10295 0.06454 0.07489 = 0.02004 0.02780 0.00579 H12 2 0.18041 0.84981 0.41215 11.00000 0.13469 C13 1 0.31965 0.69427 0.41082 11.00000 0.09134 0.07413 0.06287 = 0.00843 0.02304 -0.02494 H13 2 0.35313 0.77210 0.37310 11.00000 0.11927 C14 1 0.37712 0.54959 0.43906 11.00000 0.05651 0.08679 0.06095 = -0.00486 0.01971 -0.01804 H14 2 0.44964 0.51845 0.41692 11.00000 0.10333 C15 1 0.33554 0.44350 0.48817 11.00000 0.04364 0.06628 0.05344 = -0.00348 0.01168 -0.00620 H15 2 0.37429 0.32858 0.50862 11.00000 0.08683 PART 1 S2 5 0.38454 -0.01146 0.64069 21.00000 0.05130 0.05592 0.08188 = -0.00063 0.00693 -0.00281 O2 4 0.44068 0.16615 0.64157 21.00000 0.06939 0.05580 0.12565 = 0.01125 0.02901 0.00803 C16 1 0.42326 -0.10908 0.71992 21.00000 0.15329 0.10902 0.10497 = 0.03430 -0.00997 -0.02764 AFIX 137 H16A 2 0.50012 -0.12816 0.72550 21.00000 0.17418 H16B 2 0.40437 -0.03214 0.75589 21.00000 0.28437 H16C 2 0.38681 -0.22119 0.72237 21.00000 0.27490 AFIX 0 C17 1 0.45849 -0.15270 0.59237 21.00000 0.15614 0.08985 0.15863 = -0.05202 0.07759 -0.02336 AFIX 137 H17A 2 0.46429 -0.09977 0.54821 21.00000 0.16240 H17B 2 0.52959 -0.17046 0.61638 21.00000 0.16884 H17C 2 0.42212 -0.26531 0.58604 21.00000 0.40536 AFIX 0 PART 2 S2B 5 0.47155 -0.02513 0.65021 -21.00000 0.06244 0.07271 0.12216 = -0.00245 0.02080 0.00631 O2B 4 0.45354 0.16392 0.65249 -21.00000 0.08021 0.06082 0.10091 = -0.02554 0.00005 -0.02017 C16B 1 0.37474 -0.09144 0.57701 -21.00000 0.10842 0.05375 0.10918 = -0.01263 0.01334 -0.01485 AFIX 137 H16D 2 0.30369 -0.05107 0.58416 -21.00000 -1.20000 H16E 2 0.39513 -0.03928 0.53555 -21.00000 -1.20000 H16F 2 0.37451 -0.21883 0.57284 -21.00000 -1.20000 AFIX 0 C17B 1 0.39308 -0.11238 0.71948 -21.00000 0.07439 0.07143 0.08139 = -0.01958 0.01264 -0.00164 AFIX 137 H17D 2 0.32199 -0.06068 0.71427 -21.00000 -1.20000 H17E 2 0.38721 -0.23957 0.71571 -21.00000 -1.20000 H17F 2 0.42992 -0.08150 0.76389 -21.00000 -1.20000 AFIX 0 HKLF 4 END Q2 1 0.13333 0.14 0.47222 11 0.05 0.26 Q4 1 0.2 0.74 0.555556 11 0.05 0.19 Q3 1 0.08889 0.28 0.47222 11 0.05 0.24 Q5 1 0.17778 0.1 0.86111 11 0.05 0.19 Q1 1 0.488889 -0.16 0.680556 11 0.05 0.29 Q6 1 0.422222 -0.1 0.555556 11 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0389 for 3156 Fo > 4sig(Fo) and 0.0533 for all 3933 data REM 311 parameters refined using 66 restraints REM Highest difference peak 0.2929, deepest hole -0.2293 REM Mean Shift 0.0000, Max Shift -0.0010. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0533 REM R1_gt = 0.0389 REM wR_ref = 0.0929 REM GOOF = 1.0824 REM Shift_max = -0.0010 REM Shift_mean = 0.0000 REM Reflections_all = 3933 REM Reflections_gt = 3156 REM Parameters = 311 REM Hole = -0.2293 REM Peak = 0.2929 REM Flack = n/a ; _cod_data_source_file d4ob01452a2.cif _cod_data_source_block B21093 _cod_original_cell_volume 1810.74(18) _cod_database_code 7160191 _chemical_oxdiff_formula 'C17 H20 N2 O2 S2' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H,H) groups 2. Rigid bond restraints O2, S2, C16, C17 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 O2B, S2B, C16B, C17B with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints O2 \\sim C16 \\sim C17 \\sim S2B \\sim O2B \\sim C16B \\sim C17B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A 4. Others Sof(H17E)=Sof(S2B)=Sof(O2B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16B)= Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1) Sof(S2)=Sof(O2)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)= Sof(H17B)=Sof(H17C)=FVAR(1) 5.a Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C16B(H16D, H16E,H16F) ; _olex2_refine_details ; Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2. Please cite: F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021 NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic form factors calculated on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from spherical-atom form factors. The ED is calculated from a gaussian basis set single determinant SCF wavefunction - either Hartree-Fock or DFT using selected funtionals - for a fragment of the crystal. This fragment can be embedded in an electrostatic crystal field by employing cluster charges or modelled using implicit solvation models, depending on the software used. The following options were used: SOFTWARE: discambMATTS PARTITIONING: NoSpherA2 INT ACCURACY: Normal METHOD: B3LYP BASIS SET: def2-SVP CHARGE: 0 MULTIPLICITY: 1 DATE: 2024-07-08_14-59-43 ; _iucr_refine_fcf_details ; data_exp_1439 _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 12.4378(7) _cell_length_b 7.5087(5) _cell_length_c 19.5257(11) _cell_angle_alpha 90 _cell_angle_beta 96.794(5) _cell_angle_gamma 90 _cell_volume 1810.74(18) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -15 1 1 27.261 27.275 4.690 37.879 o -15 1 2 0.388 -4.477 4.076 81.656 o -15 1 3 10.361 7.773 4.011 65.471 o -15 1 4 9.181 10.071 4.085 63.698 o -15 1 5 37.317 38.452 5.345 28.282 o -15 1 6 74.003 68.113 6.670 16.262 o -15 1 7 0.558 2.798 3.990 82.517 o -15 1 8 1.044 6.370 4.440 64.725 o -15 1 9 14.615 15.220 4.587 47.859 o -15 1 10 0.169 4.106 4.202 74.315 o -15 1 11 7.150 4.276 4.722 53.820 o -15 2 1 9.681 7.728 3.487 81.832 o -15 2 2 0.088 -1.350 3.285 126.313 o -15 2 3 0.072 0.295 3.417 116.374 o -15 2 4 0.234 -4.913 3.569 106.674 o -15 2 5 29.246 33.788 6.019 26.184 o -15 2 6 94.632 108.756 6.248 14.307 o -15 2 7 57.156 62.947 5.027 23.911 o -15 2 8 1.673 3.267 3.581 98.187 o -15 2 9 1.213 5.604 3.409 105.502 o -15 2 10 9.395 6.255 4.015 67.266 o -15 3 1 12.133 7.637 3.467 78.600 o -15 3 2 0.032 1.691 3.924 87.141 o -15 3 3 1.100 2.902 3.322 115.015 o -15 3 4 0.602 -1.022 3.439 113.660 o -15 3 5 8.461 6.700 3.497 84.427 o -15 3 6 14.560 14.902 4.109 56.177 o -15 3 7 1.050 1.804 3.492 106.445 o -15 3 8 9.570 5.483 3.588 80.394 o -14 0 2 10.785 7.278 1.869 163.913 o -14 0 4 49.123 40.569 3.377 38.021 o -14 0 6 413.045 410.586 22.776 1.615 o -14 0 8 21.157 18.930 2.402 84.261 o -14 0 10 90.019 82.190 7.515 12.964 o -14 0 12 11.512 8.704 2.991 95.687 o -14 0 14 29.901 24.546 5.264 32.349 o -14 1 1 9.755 11.347 2.512 118.867 o -14 1 2 0.426 3.412 2.351 219.191 o -14 1 3 70.386 56.758 5.251 21.549 o -14 1 4 5.299 2.275 1.473 316.620 o -14 1 5 7.058 6.199 1.559 234.430 o -14 1 6 2.492 3.801 1.688 317.047 o -14 1 7 80.788 76.728 6.948 14.808 o -14 1 8 11.290 12.562 1.905 143.088 o -14 1 9 0.646 5.624 2.972 136.923 o -14 1 10 7.518 6.352 2.974 110.008 o -14 1 11 0.679 -1.173 2.899 158.466 o -14 1 12 0.169 0.062 2.797 173.306 o -14 1 13 33.943 27.525 4.326 38.769 o -14 1 14 1.633 4.516 4.104 75.364 o -14 2 1 56.746 59.398 4.225 27.954 o -14 2 2 15.907 11.546 3.170 78.617 o -14 2 3 5.984 8.193 3.125 104.022 o -14 2 4 38.813 41.640 3.811 38.585 o -14 2 5 16.002 13.664 3.283 73.833 o -14 2 6 27.214 33.588 4.892 34.925 o -14 2 7 32.037 34.183 4.310 38.359 o -14 2 8 0.389 3.746 3.069 134.401 o -14 2 9 8.776 10.820 3.313 86.823 o -14 2 10 113.850 131.076 9.723 8.320 o -14 2 11 15.030 19.693 3.369 69.061 o -14 2 12 0.111 -1.353 3.195 133.443 o -14 2 13 0.074 2.431 3.277 122.432 o -14 2 14 15.352 14.934 3.719 63.407 o -14 3 1 2.016 3.131 3.446 104.608 o -14 3 2 34.273 38.733 4.275 36.965 o -14 3 3 26.088 24.923 4.571 40.028 o -14 3 4 3.723 2.184 3.343 106.991 o -14 3 5 7.243 9.844 4.677 52.674 o -14 3 6 0.116 -3.368 3.424 116.202 o -14 3 7 0.236 -4.190 3.522 109.497 o -14 3 8 1.671 1.897 3.346 113.277 o -14 3 9 5.809 0.900 3.547 93.203 o -14 3 10 8.032 9.639 3.532 81.416 o -14 3 11 8.204 5.927 3.593 82.093 o -14 3 12 0.368 -3.064 3.454 113.445 o -14 4 1 5.469 1.167 3.499 95.873 o -14 4 2 0.753 3.463 3.634 97.404 o -14 4 3 3.623 5.581 3.532 93.563 o -14 4 4 5.927 12.650 3.688 77.172 o -14 4 5 12.037 13.258 3.784 66.314 o -14 4 6 12.176 11.268 3.734 68.529 o -14 4 7 1.868 -2.536 3.752 93.004 o -14 4 8 13.158 10.725 3.846 64.964 o -14 4 9 0.660 1.756 3.860 88.701 o -13 0 2 3.039 -1.505 1.936 287.201 o -13 0 4 328.977 344.356 12.428 3.408 o -13 0 6 84.954 86.927 4.835 19.190 o -13 0 8 2.335 5.892 2.151 214.080 o -13 0 10 107.516 120.787 7.792 10.899 o -13 0 12 10.825 11.176 2.704 106.469 o -13 0 14 97.535 98.072 5.251 16.461 o -13 0 16 11.480 12.318 3.452 76.534 o -13 1 1 30.033 27.646 2.556 63.024 o -13 1 2 71.091 73.142 3.570 26.212 o -13 1 3 104.323 102.836 4.585 16.996 o -13 1 4 8.413 14.283 1.407 189.515 o -13 1 5 1.346 2.424 1.186 605.880 o -13 1 6 11.652 15.314 1.796 140.261 o -13 1 7 13.296 13.171 1.497 152.581 o -13 1 8 0.235 2.440 1.404 557.318 o -13 1 9 2.537 1.150 1.441 439.221 o -13 1 10 0.388 1.838 1.472 525.410 o -13 1 11 0.086 -0.131 1.506 595.433 o -13 1 12 22.326 22.080 1.903 90.906 o -13 1 13 18.075 20.723 2.110 96.690 o -13 1 14 7.632 7.528 2.090 166.971 o -13 1 15 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840.636 20.045 1.041 o 1 1 8 1558.690 1597.400 33.720 0.370 o 1 1 9 2.553 3.698 1.138 495.244 o 1 1 10 2205.450 2271.250 43.146 0.209 o 1 1 11 130.116 130.719 3.495 15.314 o 1 1 12 4.277 5.614 1.386 318.887 o 1 1 13 378.952 361.988 7.975 3.909 o 1 1 14 53.384 54.221 3.020 36.086 o 1 1 15 195.218 192.286 6.383 8.308 o 1 1 16 348.299 330.098 8.203 4.246 o 1 1 17 0.387 4.052 1.665 382.440 o 1 1 18 166.143 166.734 4.874 10.813 o 1 1 19 24.101 21.253 2.144 82.875 o 1 1 20 169.499 176.762 5.834 9.706 o 1 1 21 4.742 6.286 1.919 216.466 o 1 1 22 0.007 0.473 1.896 371.882 o 1 1 23 23.661 22.741 2.452 75.858 o 1 2 0 6448.450 6619.430 124.369 0.028 o 1 2 1 4218.220 4368.670 82.623 0.062 o 1 2 2 13115.300 13185.100 271.826 0.007 o 1 2 3 165.427 169.867 4.198 11.325 o 1 2 4 9.400 8.561 1.472 202.195 o 1 2 5 1107.860 1044.900 24.761 0.682 o 1 2 6 55.230 72.464 2.944 32.807 o 1 2 7 728.114 680.611 16.635 1.371 o 1 2 8 5.197 12.939 1.541 217.497 o 1 2 9 1449.130 1396.870 33.269 0.415 o 1 2 10 1159.900 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7.388 o 11 3 4 100.251 112.927 6.448 13.481 o 11 3 5 58.605 70.521 4.451 25.430 o 11 3 6 63.108 70.141 4.412 24.811 o 11 3 7 93.888 94.691 4.920 17.657 o 11 3 8 0.177 1.816 0.996 1011.430 o 11 3 9 0.044 3.388 2.865 155.558 o 11 3 10 4.609 5.189 2.990 120.483 o 11 3 11 66.371 61.568 4.286 25.502 o 11 3 12 8.296 4.150 3.096 104.705 o 11 3 13 38.855 30.279 4.928 31.701 o 11 3 14 2.847 -0.105 3.214 121.260 o 11 4 0 91.405 77.259 4.934 18.758 o 11 4 1 9.798 13.184 3.398 80.101 o 11 4 2 172.917 162.192 6.540 9.258 o 11 4 3 104.840 100.527 5.415 15.456 o 11 4 4 9.725 5.189 3.154 97.080 o 11 4 5 4.999 6.459 3.074 112.039 o 11 4 6 12.185 15.377 3.376 75.464 o 11 4 7 50.376 42.700 4.020 32.872 o 11 4 8 37.391 48.278 4.154 35.172 o 11 4 9 32.952 42.773 4.087 38.328 o 11 4 10 9.723 10.158 4.905 47.086 o 11 4 11 28.975 23.285 3.803 48.035 o 11 4 12 0.962 1.317 3.332 117.413 o 11 4 13 3.678 4.162 5.140 48.233 o 11 5 0 101.993 99.679 5.969 14.643 o 11 5 1 35.253 34.376 4.387 36.442 o 11 5 2 72.175 65.725 5.613 19.566 o 11 5 3 2.670 5.504 4.052 75.004 o 11 5 4 1.376 4.979 3.288 112.993 o 11 5 5 7.796 3.966 4.370 61.124 o 11 5 6 11.290 9.596 3.439 79.279 o 11 5 7 3.258 0.116 3.119 126.189 o 11 5 8 1.787 2.168 3.362 111.534 o 11 5 9 65.304 64.486 5.026 22.542 o 11 5 10 7.397 13.814 5.969 33.803 o 11 6 0 24.985 16.518 4.090 48.641 o 11 6 1 5.625 -0.876 3.952 78.160 o 11 6 2 1.245 -0.804 3.866 89.007 o 11 6 3 6.088 -1.442 4.254 67.924 o 11 6 4 23.230 18.413 4.301 46.206 o 11 6 5 10.110 14.063 4.635 50.145 o 11 6 6 36.371 54.199 10.730 9.944 o 12 0 0 5.096 7.745 1.931 203.250 o 12 0 2 170.260 175.481 8.956 7.307 o 12 0 4 52.297 45.505 3.820 33.119 o 12 0 6 5.740 5.728 2.278 169.468 o 12 0 8 1.339 6.156 2.709 155.219 o 12 0 10 268.084 244.787 10.270 4.817 o 12 0 12 0.246 8.942 4.984 51.766 o 12 1 0 202.003 199.382 6.037 8.253 o 12 1 1 10.925 6.202 1.231 219.471 o 12 1 2 12.225 14.934 1.524 152.299 o 12 1 3 132.269 131.420 3.714 14.861 o 12 1 4 97.912 107.466 3.267 20.011 o 12 1 5 5.872 9.574 2.093 171.953 o 12 1 6 38.902 39.354 2.998 46.331 o 12 1 7 136.929 151.408 6.899 10.312 o 12 1 8 283.919 309.551 9.339 4.644 o 12 1 9 17.461 33.302 4.376 44.340 o 12 1 10 93.754 89.658 4.014 20.042 o 12 1 11 1.056 3.343 2.435 199.969 o 12 1 12 0.873 2.351 2.979 143.089 o 12 1 13 72.462 73.538 6.310 17.119 o 12 1 14 20.826 42.647 14.980 5.721 o 12 2 0 12.623 8.389 2.960 94.762 o 12 2 1 45.908 37.416 3.573 38.477 o 12 2 2 107.045 97.247 4.811 16.566 o 12 2 3 2.416 -0.706 2.865 151.690 o 12 2 4 1.781 1.308 2.497 194.045 o 12 2 5 0.016 0.612 0.764 1979.960 o 12 2 6 7.418 6.226 1.785 203.629 o 12 2 7 3.422 5.757 1.301 360.207 o 12 2 8 66.992 65.426 3.179 29.496 o 12 2 9 20.069 20.309 3.216 66.188 o 12 2 10 37.836 43.069 3.669 39.887 o 12 2 11 23.283 32.962 3.570 51.717 o 12 2 12 8.070 10.826 3.144 94.862 o 12 2 13 0.920 0.473 3.156 132.170 o 12 3 0 0.001 -1.059 3.310 124.742 o 12 3 1 29.198 24.432 3.527 51.158 o 12 3 2 7.129 2.011 3.601 87.173 o 12 3 3 30.883 22.929 3.275 53.949 o 12 3 4 24.895 26.748 3.529 53.376 o 12 3 5 78.260 71.457 4.767 21.135 o 12 3 6 11.234 15.092 3.175 83.247 o 12 3 7 39.321 37.812 3.720 39.935 o 12 3 8 20.145 24.899 3.392 60.358 o 12 3 9 20.250 24.662 3.500 58.450 o 12 3 10 1.217 6.217 3.136 121.284 o 12 3 11 13.950 15.101 3.194 78.230 o 12 3 12 0.076 -0.720 3.207 132.576 o 12 4 0 13.729 7.585 3.515 74.867 o 12 4 1 5.118 -0.957 3.583 94.007 o 12 4 2 33.194 38.056 5.778 26.508 o 12 4 3 3.733 -2.397 3.028 131.303 o 12 4 4 0.153 -1.327 3.129 138.929 o 12 4 5 0.405 0.753 3.070 141.136 o 12 4 6 5.289 7.196 3.217 102.627 o 12 4 7 58.002 60.641 4.510 26.228 o 12 4 8 0.006 2.648 3.240 124.948 o 12 4 9 32.493 35.387 6.084 25.101 o 12 4 10 1.119 3.513 3.346 112.526 o 12 4 11 21.945 16.396 4.411 45.964 o 12 5 0 15.061 11.428 3.942 60.586 o 12 5 1 13.079 10.352 3.893 64.137 o 12 5 2 1.320 1.416 3.948 84.064 o 12 5 3 118.091 119.150 7.119 11.420 o 12 5 4 60.969 60.549 4.639 25.113 o 12 5 5 0.143 2.553 3.552 104.425 o 12 5 6 18.622 18.440 3.890 55.548 o 12 5 7 5.604 3.648 3.431 95.916 o 12 5 8 5.799 3.255 5.516 41.548 o 12 6 0 0.183 6.893 8.641 18.019 o 12 6 1 1.057 5.774 7.929 21.298 o 12 6 2 23.442 28.516 10.597 10.915 o 12 6 3 6.218 2.801 8.742 17.310 o 13 0 0 70.258 77.548 5.310 20.060 o 13 0 2 2.946 6.555 2.728 143.608 o 13 0 4 3.239 2.816 2.458 180.078 o 13 0 6 64.140 63.170 4.788 23.733 o 13 0 8 51.584 40.536 24.861 2.124 o 13 1 0 13.714 7.283 1.354 177.916 o 13 1 1 26.756 25.143 1.528 86.154 o 13 1 2 1.661 2.088 1.238 562.089 o 13 1 3 14.512 21.368 2.765 84.363 o 13 1 4 0.014 0.426 1.410 662.377 o 13 1 5 0.287 -0.952 1.560 540.536 o 13 1 6 12.319 11.250 2.157 127.714 o 13 1 7 8.830 15.331 3.081 90.862 o 13 1 8 215.414 222.678 9.058 6.087 o 13 1 9 0.937 6.635 2.978 132.890 o 13 1 10 3.920 6.025 4.568 58.969 o 13 1 11 18.092 18.399 6.065 29.675 o 13 2 0 113.897 105.091 5.212 14.986 o 13 2 1 10.451 7.392 2.970 100.725 o 13 2 2 42.763 48.367 3.781 36.043 o 13 2 3 32.836 30.255 3.465 47.730 o 13 2 4 111.639 113.930 5.006 15.178 o 13 2 5 0.379 -2.868 2.686 186.278 o 13 2 6 24.038 30.114 3.277 56.510 o 13 2 7 0.103 7.017 2.872 144.659 o 13 2 8 6.851 9.783 2.949 108.203 o 13 2 9 42.037 46.024 3.777 36.762 o 13 2 10 4.894 9.262 3.182 102.711 o 13 2 11 20.756 23.100 3.462 59.358 o 13 3 0 0.125 0.092 3.078 143.404 o 13 3 1 5.543 3.306 3.308 102.445 o 13 3 2 2.120 -0.837 3.231 122.671 o 13 3 3 165.972 160.812 11.298 5.976 o 13 3 4 28.634 31.555 3.858 45.208 o 13 3 5 16.777 9.921 3.141 79.367 o 13 3 6 22.562 25.846 3.566 54.936 o 13 3 7 6.236 10.384 3.185 97.822 o 13 3 8 7.532 7.494 3.161 99.285 o 13 3 9 1.971 2.707 3.170 122.531 o 13 3 10 5.854 12.158 3.347 89.930 o 13 4 0 103.256 108.899 9.666 8.896 o 13 4 1 47.133 47.822 4.628 29.346 o 13 4 2 2.296 -3.522 3.931 84.318 o 13 4 3 42.057 32.815 4.254 35.442 o 13 4 4 0.297 -3.682 3.321 122.830 o 13 4 5 0.454 -1.106 3.573 105.857 o 13 4 6 18.525 20.916 3.789 56.411 o 13 4 7 3.139 2.237 3.383 106.293 o 13 4 8 0.396 1.144 3.353 118.201 o 13 5 0 0.882 -2.517 3.934 86.692 o 13 5 1 13.431 4.889 4.012 63.763 o 13 5 2 0.038 -3.163 4.045 83.488 o 13 5 3 3.628 -1.659 4.633 60.288 o 13 5 4 1.719 0.036 6.043 36.849 o 13 5 5 0.774 4.145 8.121 20.437 o 14 0 0 141.937 114.782 6.270 11.573 o 14 0 2 2.228 -0.125 2.702 170.043 o 14 0 4 106.567 95.106 7.434 11.994 o 14 1 0 0.455 0.316 2.304 248.048 o 14 1 1 14.964 9.612 2.624 100.788 o 14 1 2 0.169 1.032 2.322 243.349 o 14 1 3 2.186 2.727 2.406 196.122 o 14 1 4 5.417 3.435 3.403 97.901 o 14 1 5 37.887 45.522 5.298 27.700 o 14 1 6 6.197 13.811 6.848 26.654 o 14 2 0 21.169 18.458 3.235 65.610 o 14 2 1 70.924 75.812 4.681 22.125 o 14 2 2 31.302 30.057 3.554 47.669 o 14 2 3 32.186 28.711 3.452 48.756 o 14 2 4 10.993 9.054 2.822 103.683 o 14 2 5 8.083 11.352 3.993 66.468 o 14 2 6 19.233 22.811 4.264 47.737 o 14 2 7 0.027 1.091 3.789 93.966 o 14 2 8 96.290 100.061 12.324 6.596 o 14 3 0 17.830 18.757 3.643 60.686 o 14 3 1 11.689 6.130 4.420 55.802 o 14 3 2 0.403 -1.760 3.419 115.616 o 14 3 3 0.872 -2.234 3.317 121.077 o 14 3 4 2.637 0.458 3.347 112.487 o 14 3 5 7.899 6.693 2.982 107.972 o 14 3 6 0.015 0.255 3.341 121.942 o 14 3 7 5.139 11.063 3.396 90.505 o 14 4 0 2.896 0.618 3.746 90.542 o 14 4 1 0.827 -4.087 3.775 94.131 o 14 4 2 5.095 2.544 3.836 81.172 o 14 4 3 8.973 1.924 3.666 81.540 o 14 4 4 33.649 36.870 5.376 29.060 o 15 1 0 0.003 0.627 3.540 108.208 o 15 2 0 6.308 6.710 3.795 77.517 o 15 2 1 0.200 -3.190 3.876 90.617 o 15 2 2 9.650 5.196 4.997 47.020 o 15 2 3 2.497 -1.454 5.414 45.347 o 15 2 4 31.022 28.582 6.721 22.463 o 15 3 0 2.664 -2.952 4.046 79.234 o 15 3 1 23.017 18.171 4.261 46.928 o 15 3 2 0.094 0.614 4.167 78.140 o ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 7.320 _oxdiff_exptl_absorpt_empirical_full_min 0.490 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_group S1 S 0.09196(4) 0.19577(7) 0.45290(2) 0.05776(15) Uani 1.000000 . . . . O1 O 0.32862(9) 0.46585(18) 0.64682(6) 0.0556(3) Uani 1.000000 . . . . N1 N 0.19206(10) 0.37543(17) 0.55951(6) 0.0429(3) Uani 1.000000 . . . . C1 C 0.12394(11) 0.2431(2) 0.53727(7) 0.0414(3) Uani 1.000000 . . . . H1 H 0.3679(19) 0.349(4) 0.6450(12) 0.082(8) Uiso 1.000000 . . . . N2 N 0.07984(12) 0.1447(2) 0.58437(7) 0.0510(4) Uani 1.000000 . . . . H2N H 0.0310(18) 0.051(3) 0.5663(11) 0.072(7) Uiso 1.000000 . . . . C2 C 0.21704(12) 0.4325(2) 0.63367(8) 0.0463(4) Uani 1.000000 . . . . C3 C 0.18175(12) 0.2895(2) 0.68033(7) 0.0467(4) Uani 1.000000 . . . . C4 C 0.11112(12) 0.1554(2) 0.65489(7) 0.0456(4) Uani 1.000000 . . . . C5 C 0.07300(15) 0.0297(3) 0.69907(9) 0.0571(5) Uani 1.000000 . . . . H5 H 0.0179(19) -0.071(3) 0.6759(12) 0.098(8) Uiso 1.000000 . . . . C6 C 0.10777(18) 0.0363(3) 0.76865(10) 0.0681(6) Uani 1.000000 . . . . H6 H 0.077(2) -0.063(3) 0.8032(14) 0.113(9) Uiso 1.000000 . . . . C7 C 0.17993(18) 0.1670(3) 0.79483(9) 0.0730(6) Uani 1.000000 . . . . H7 H 0.206(2) 0.178(3) 0.8477(15) 0.113(9) Uiso 1.000000 . . . . C8 C 0.21646(17) 0.2939(3) 0.75100(9) 0.0640(5) Uani 1.000000 . . . . H8 H 0.2697(19) 0.399(3) 0.7691(13) 0.101(8) Uiso 1.000000 . . . . C9 C 0.1596(2) 0.6072(3) 0.64540(12) 0.0656(5) Uani 1.000000 . . . . H9A H 0.175(2) 0.641(3) 0.6975(15) 0.108(8) Uiso 1.000000 . . . . H9B H 0.072(2) 0.589(3) 0.6337(12) 0.098(8) Uiso 1.000000 . . . . H9C H 0.1904(18) 0.706(3) 0.6129(12) 0.087(7) Uiso 1.000000 . . . . C10 C 0.23566(12) 0.4842(2) 0.50865(8) 0.0459(4) Uani 1.000000 . . . . C11 C 0.17739(17) 0.6288(3) 0.48001(10) 0.0654(5) Uani 1.000000 . . . . H11 H 0.103(2) 0.661(4) 0.4969(14) 0.116(9) Uiso 1.000000 . . . . C12 C 0.2199(2) 0.7336(3) 0.43123(12) 0.0794(6) Uani 1.000000 . . . . H12 H 0.180(2) 0.850(4) 0.4122(15) 0.135(11) Uiso 1.000000 . . . . C13 C 0.3196(2) 0.6943(3) 0.41082(11) 0.0750(6) Uani 1.000000 . . . . H13 H 0.353(2) 0.772(4) 0.3731(15) 0.119(9) Uiso 1.000000 . . . . C14 C 0.37712(17) 0.5496(3) 0.43906(10) 0.0671(5) Uani 1.000000 . . . . H14 H 0.450(2) 0.518(3) 0.4169(13) 0.103(8) Uiso 1.000000 . . . . C15 C 0.33554(14) 0.4435(3) 0.48817(9) 0.0540(4) Uani 1.000000 . . . . H15 H 0.3743(17) 0.329(3) 0.5086(12) 0.087(7) Uiso 1.000000 . . . . S2 S 0.38454(6) -0.01146(9) 0.64069(4) 0.0631(3) Uani 0.734(2) . U P 1 O2 O 0.4407(7) 0.1661(11) 0.6416(5) 0.0822(18) Uani 0.734(2) . U P 1 C16 C 0.4233(8) -0.1091(14) 0.7199(5) 0.124(3) Uani 0.734(2) . U P 1 H16A H 0.5001(10) -0.128(5) 0.7255(10) 0.17(2) Uiso 0.734(2) GR . P 1 H16B H 0.404(3) -0.032(3) 0.7559(5) 0.28(5) Uiso 0.734(2) GR . P 1 H16C H 0.387(3) -0.221(3) 0.7224(11) 0.27(3) Uiso 0.734(2) GR . P 1 C17 C 0.4585(6) -0.1527(6) 0.5924(4) 0.1302(18) Uani 0.734(2) . U P 1 H17A H 0.464(3) -0.100(3) 0.5482(7) 0.16(2) Uiso 0.734(2) GR . P 1 H17B H 0.5296(15) -0.170(4) 0.6164(9) 0.17(2) Uiso 0.734(2) GR . P 1 H17C H 0.422(2) -0.265(2) 0.586(2) 0.41(6) Uiso 0.734(2) GR . P 1 S2B S 0.4716(2) -0.0251(3) 0.65021(14) 0.0850(9) Uani 0.266(2) . U P 2 O2B O 0.454(2) 0.164(3) 0.6525(15) 0.081(4) Uani 0.266(2) . U P 2 C16B C 0.3747(10) -0.0914(13) 0.5770(5) 0.090(3) Uani 0.266(2) . U P 2 H16D H 0.3037(13) -0.051(7) 0.5842(15) 0.108(3) Uiso 0.266(2) GR . P 2 H16E H 0.395(3) -0.039(7) 0.5356(7) 0.108(3) Uiso 0.266(2) GR . P 2 H16F H 0.375(4) -0.2188(14) 0.573(2) 0.108(3) Uiso 0.266(2) GR . P 2 C17B C 0.3931(18) -0.112(3) 0.7195(11) 0.075(3) Uani 0.266(2) . U P 2 H17D H 0.322(2) -0.061(6) 0.714(2) 0.091(4) Uiso 0.266(2) GR . P 2 H17E H 0.387(4) -0.240(3) 0.716(2) 0.091(4) Uiso 0.266(2) GR . P 2 H17F H 0.430(3) -0.082(7) 0.7639(11) 0.091(4) Uiso 0.266(2) GR . P 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0632(3) 0.0736(3) 0.0353(2) -0.0240(2) 0.00106(17) 0.00272(19) O1 0.0500(7) 0.0574(8) 0.0565(7) -0.0067(6) -0.0057(5) -0.0075(6) N1 0.0398(7) 0.0491(7) 0.0393(6) -0.0056(6) 0.0032(5) 0.0015(5) C1 0.0375(7) 0.0518(9) 0.0342(7) -0.0060(7) 0.0013(6) 0.0025(6) N2 0.0519(8) 0.0628(9) 0.0377(7) -0.0148(7) 0.0026(6) 0.0062(6) C2 0.0447(8) 0.0502(9) 0.0431(8) 0.0021(7) 0.0005(6) -0.0051(7) C3 0.0469(8) 0.0589(10) 0.0340(7) 0.0061(8) 0.0038(6) -0.0042(7) C4 0.0442(8) 0.0567(10) 0.0363(7) 0.0039(7) 0.0067(6) 0.0038(7) C5 0.0619(11) 0.0686(12) 0.0432(9) 0.0027(9) 0.0162(8) 0.0120(8) C6 0.0746(13) 0.0883(15) 0.0441(10) 0.0122(12) 0.0184(9) 0.0144(10) C7 0.0837(14) 0.1034(17) 0.0328(9) 0.0195(13) 0.0112(9) 0.0029(10) C8 0.0690(12) 0.0853(14) 0.0366(9) 0.0064(11) 0.0022(8) -0.0075(9) C9 0.0743(14) 0.0607(12) 0.0621(12) 0.0140(11) 0.0093(10) -0.0061(10) C10 0.0405(8) 0.0516(9) 0.0460(8) -0.0052(7) 0.0074(6) 0.0008(7) C11 0.0661(12) 0.0655(12) 0.0672(12) 0.0105(10) 0.0189(9) 0.0183(9) C12 0.1030(18) 0.0645(13) 0.0749(14) 0.0058(13) 0.0278(12) 0.0200(11) C13 0.0913(16) 0.0741(14) 0.0629(12) -0.0249(13) 0.0230(11) 0.0084(11) C14 0.0565(11) 0.0868(15) 0.0609(11) -0.0180(11) 0.0197(9) -0.0049(10) C15 0.0436(9) 0.0663(12) 0.0534(9) -0.0062(9) 0.0117(7) -0.0035(8) S2 0.0513(5) 0.0559(4) 0.0819(5) -0.0028(3) 0.0069(3) -0.0006(3) O2 0.069(3) 0.056(2) 0.126(5) 0.008(2) 0.029(3) 0.011(2) C16 0.153(9) 0.109(4) 0.105(3) -0.028(4) -0.010(4) 0.034(3) C17 0.156(5) 0.090(3) 0.159(4) -0.023(3) 0.078(4) -0.052(3) S2B 0.0624(18) 0.0727(14) 0.122(2) 0.0063(11) 0.0208(12) -0.0024(12) O2B 0.080(8) 0.061(6) 0.101(7) -0.020(6) 0.000(5) -0.026(5) C16B 0.108(7) 0.054(5) 0.109(6) -0.015(4) 0.013(5) -0.013(4) C17B 0.074(7) 0.071(6) 0.081(5) -0.002(5) 0.013(4) -0.020(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.01085 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 8 193.023 12.2912 2 0 0 9 6.37855 5.3205 2 0 0 -9 0.36957 4.707 2 0 0 10 11358.2 516.708 2 0 0 -10 10977.2 516.513 2 0 0 11 5.55339 6.1022 2 0 0 -11 4.02662 5.30896 2 0 0 -12 236.634 15.7522 2 0 0 12 249.071 16.5319 2 0 0 13 10.0693 6.94442 2 0 0 -13 4.20301 5.93665 2 0 0 -14 2190.21 106.795 2 0 0 14 2235.19 107.392 2 0 0 15 11.1749 8.29112 2 0 0 -15 6.04759 6.81253 2 0 0 16 5.67019 6.75982 2 0 0 16 -10.0777 8.83277 1 0 0 -16 0.64754 7.8118 2 0 0 17 2.30222 6.90984 2 0 0 17 -6.69191 9.22367 1 0 0 -17 -2.30211 6.35902 1 0 0 -17 -7.59999 7.72178 2 0 0 18 131.593 13.5554 2 0 0 18 121.552 13.4986 1 0 0 -18 96.0259 11.4683 1 0 0 -18 131.5 13.4978 2 0 0 19 4.42634 8.55936 2 0 0 -19 1.72773 6.48037 1 0 0 -19 1.56549 8.69036 2 0 0 19 9.72542 8.62176 1 0 0 20 997.196 44.6412 2 0 0 -20 862.81 42.0778 2 0 0 20 865.109 43.9579 1 0 0 21 1.01483 10.649 2 0 0 -21 12.5295 10.5601 1 0 0 -21 5.2493 8.68648 2 0 0 21 13.3995 9.63999 1 0 0 22 291.097 24.3446 2 0 0 -22 321.817 24.0278 1 0 0 -22 278.784 22.0425 2 0 0 22 278.373 23.9986 1 0 0 23 -3.58015 11.6484 2 0 0 23 25.5957 11.9924 1 0 0 -23 16.0691 12.1387 1 0 0 -23 11.6761 10.4439 2 0 1 0 1.67095 1.36022 1 0 -1 -1 3641.25 163.526 2 0 1 1 3840.72 163.517 2 0 1 2 7873.83 375.674 1 0 -1 -2 7574.24 375.34 1 0 -1 -2 8209.45 374.439 2 0 1 2 8482.02 374.398 2 0 -1 -3 9996.28 460.54 1 0 1 3 9319.56 461.039 1 0 1 3 10435.3 459.8 2 0 -1 -3 9864.87 459.828 2 0 -1 -4 1146.05 57.1457 1 0 1 4 1127.21 57.6936 1 0 -1 -4 1206.15 56.8007 2 0 1 4 1280.03 56.8311 2 0 1 5 2447.58 114.806 2 0 -1 -5 2463.83 115.246 1 0 1 5 2435.21 115.793 1 0 -1 -5 2469.81 114.884 2 0 1 6 2365.58 112.053 2 0 -1 -6 2509.14 112.235 2 0 1 6 2357.68 113.051 1 0 -1 -6 2309.3 112.424 1 0 1 7 1095.74 52.6232 2 0 -1 -7 1086.95 52.6051 2 0 1 7 1073.51 53.4714 1 0 -1 -7 1076.52 52.8817 1 0 1 8 368.558 20.053 2 0 -1 -8 347.667 19.7736 2 0 1 8 389.489 21.0066 1 0 -1 -8 349.132 20.2174 1 0 1 9 881.081 43.0929 2 0 -1 -9 878.468 43.1562 2 0 1 9 869.393 44.2086 1 0 -1 -9 806.396 43.1823 1 0 1 10 2596.99 123.754 2 0 -1 -10 2642.01 123.893 2 0 1 10 2535.31 124.827 1 0 -1 -10 2651.45 124.219 1 0 1 11 81.4251 8.34413 2 0 -1 -11 85.9815 8.81318 2 0 1 11 75.5814 9.13175 1 0 -1 -11 67.1168 8.43724 1 0 1 12 47.0811 7.84178 2 0 -1 -12 55.452 7.69759 2 0 -1 -12 76.5671 8.83537 1 0 1 12 65.8588 8.84394 1 0 1 13 421.996 24.9176 2 0 -1 -13 413.336 24.7389 2 0 1 13 436.641 26.2477 1 0 -1 -13 425.185 25.1904 1 0 1 14 1058.3 55.6632 2 0 -1 -14 1126.14 55.968 2 0 1 14 1110.02 57.5265 1 0 -1 -14 1075.91 56.1608 1 0 1 15 139.072 12.9574 2 0 -1 -15 136.804 12.758 2 0 1 15 125.462 13.4874 1 0 -1 -15 151.113 13.6471 1 0 1 16 649.274 37.4683 2 0 -1 16 687.774 38.7009 2 0 -1 -16 672.333 37.6563 2 0 1 16 652.565 39.1699 1 0 -1 -16 679.703 37.8867 1 0 1 -17 286.232 21.3899 2 0 1 17 315.317 21.2762 2 0 -1 17 348.675 23.8255 2 0 -1 -17 315.899 21.6066 2 0 1 17 310.504 23.3865 1 0 -1 -17 326.682 21.8717 1 0 1 18 433.906 25.8345 2 0 1 -18 396.267 24.651 2 0 -1 18 434.875 27.2137 2 0 -1 -18 399.178 24.8073 2 0 1 18 430.159 27.5261 1 0 1 19 16.7846 8.37425 2 0 -1 19 7.38072 9.40708 2 0 1 19 26.8882 9.88957 1 0 -1 -19 12.8457 8.86522 2 0 1 -19 7.11268 8.48695 2 0 -1 -19 1.77332 6.76359 1 0 -1 20 18.695 12.1613 2 0 1 20 1.79056 9.73571 2 0 1 20 20.1276 11.6459 1 0 -1 -20 4.24302 9.60756 2 0 1 -20 0.83187 9.07776 2 0 -1 -20 -14.1094 9.37025 1 0 1 21 9.57676 8.83637 2 0 -1 21 24.6825 12.6757 2 0 1 21 19.0584 11.411 1 0 -1 -21 20.64 10.1297 2 0 1 -21 21.1469 9.24488 2 0 -1 -21 20.7562 10.0848 1 0 1 22 46.1154 12.4421 2 0 -1 22 41.4632 15.1988 2 0 1 22 39.6271 13.1662 1 0 -1 -22 17.0295 10.4186 2 0 1 -22 30.7384 11.5749 2 0 -1 -22 21.828 10.6603 1 0 -1 23 35.4314 15.2471 2 0 1 23 27.6175 12.8345 2 0 1 23 35.1893 13.9734 1 0 -1 -23 42.764 11.2588 2 0 1 -23 42.2317 11.8177 2 0 -1 -23 51.3739 14.0324 1 0 -2 0 260.423 15.7994 2 0 2 0 280.102 15.945 2 0 -2 0 265.63 14.8335 1 0 2 0 266.963 14.6516 1 0 -2 1 582.598 29.2998 1 0 -2 -1 577.665 29.2391 1 0 2 -1 621.734 29.4266 1 0 2 -1 594.841 30.4329 2 0 2 1 565.907 29.3401 2 0 -2 1 608.78 30.781 2 0 2 1 548.581 30.1861 2 0 -2 -1 573.065 31.6276 1 0 2 2 3233.86 151.81 2 0 -2 -2 3141.94 152.061 2 0 -2 2 3307.22 151.948 1 0 2 -2 3238.38 152.019 1 0 -2 -2 3071.18 154.038 1 0 -2 2 3331.4 153.247 2 0 2 -2 3454.33 153.117 2 0 2 3 3937.39 186.927 2 0 -2 -3 3966.24 187.334 2 0 2 -3 3884.91 187.309 1 0 -2 3 4152.6 187.288 1 0 2 3 4005.83 189.809 1 0 -2 -3 4025.2 189.392 1 0 2 -3 4254.89 188.251 2 0 -2 3 4003.61 188.557 2 0 -2 -4 1339.5 65.976 2 0 2 4 1395.18 65.6892 2 0 2 -4 1288.26 65.8349 1 0 -2 4 1436.48 65.9238 1 0 2 4 1395.22 68.6114 1 0 -2 -4 1483.45 68.1367 1 0 2 -4 1431.16 66.7285 2 0 -2 4 1287.36 66.9268 2 0 2 5 12641.4 579.883 2 0 -2 -5 12666.2 580.231 2 0 2 -5 13691.6 581.045 2 0 -2 5 11780.9 581.071 2 0 -2 5 12781.5 580.08 1 0 2 -5 11862 580.063 1 0 2 5 12086.8 582.78 1 0 -2 -5 13047.9 581.578 1 0 2 6 6753.57 302.13 2 0 -2 -6 6403.09 302.198 2 0 2 -6 6783.88 302.843 2 0 -2 6 6405.72 302.151 1 0 -2 6 6012.18 303.065 2 0 2 -6 6362.99 302.198 1 0 -2 -6 6931.31 303.444 1 0 2 6 6502.03 305.075 1 0 2 7 815.408 39.38 2 0 -2 -7 822.114 39.6831 2 0 2 -7 780.947 39.7173 2 0 -2 7 753.385 39.4154 1 0 -2 7 749.05 40.4232 2 0 2 -7 755.495 39.5133 1 0 -2 -7 841.123 40.5365 1 0 2 7 760.841 42.195 1 0 -2 -8 7338.65 324.995 2 0 2 8 7189.99 324.614 2 0 2 -8 6950.09 324.73 2 0 -2 8 7061.34 324.851 1 0 -2 8 5974.11 325.313 2 0 2 -8 6975.19 324.855 1 0 2 8 7210.51 327.769 1 0 -2 -8 7252.29 325.579 1 0 -2 -9 341.27 18.8652 2 0 -2 9 322.283 18.8288 1 0 2 9 317.629 18.3959 2 0 2 -9 278.846 18.2556 2 0 2 -9 322.177 18.5642 1 0 2 9 274.074 20.637 1 0 -2 -9 323.885 19.2208 1 0 -2 -10 71.8596 8.4435 1 0 -2 -10 76.0507 8.43048 2 0 2 10 64.8025 7.9798 2 0 2 -10 79.9694 8.03222 1 0 -2 10 56.391 7.77191 1 0 2 10 67.0266 9.92105 1 0 -2 11 146.389 12.0257 1 0 -2 -11 171.195 12.9829 1 0 2 11 155.27 14.295 1 0 2 11 170.562 12.4197 2 0 2 -11 160.081 12.2833 1 0 -2 -11 173.96 12.5907 2 0 2 -12 72.2296 8.53072 1 0 -2 12 77.4091 9.1085 1 0 -2 -12 80.3714 9.23307 1 0 2 12 70.6123 10.4446 1 0 -2 -12 72.3683 8.72201 2 0 2 12 73.4177 8.62746 2 0 -2 -13 214.905 15.7972 2 0 -2 13 171.199 14.9497 1 0 -2 -13 202.927 15.4221 1 0 2 13 201.316 15.2588 2 0 2 -13 206.726 15.2037 1 0 2 13 204.967 17.7456 1 0 -2 -14 3319.87 158.632 2 0 -2 -14 3468.34 159.31 1 0 -2 14 3219.64 158.725 1 0 2 14 3327.56 158.478 2 0 2 -14 3306.88 158.802 1 0 2 14 3305.77 161.751 1 0 -2 -15 1288.23 63.3969 2 0 2 15 1213.93 62.8201 2 0 2 15 1234.52 66.5172 1 0 -2 -15 1322.11 64.1306 1 0 -2 15 1094.9 62.6304 1 0 2 -15 1261.29 63.4511 1 0 2 16 43.8364 12.5071 1 0 -2 -16 58.3475 10.7938 1 0 -2 16 32.9805 10.0728 1 0 2 16 47.4989 9.83341 2 0 -2 -16 44.4212 10.1182 2 0 2 -16 31.8532 10.5991 1 0 -2 17 19.247 9.12093 1 0 -2 -17 28.3066 9.64565 1 0 2 17 23.8778 11.9247 1 0 2 -17 14.5573 9.01919 1 0 -2 -17 15.2196 8.82357 2 0 2 17 16.4633 8.43484 2 0 2 18 101.798 12.5309 2 0 -2 -18 88.3518 12.6138 1 0 -2 18 72.55 10.9851 1 0 2 18 79.1278 14.2706 1 0 2 -18 87.7548 11.5732 1 0 -2 -18 92.3652 12.3092 2 0 2 19 5.04046 8.58012 2 0 -2 -19 3.70521 8.71817 1 0 -2 19 9.19869 8.53561 1 0 2 19 -1.37118 10.2104 1 0 2 -19 10.945 9.78297 1 0 -2 -19 10.2763 8.06069 2 0 2 20 53.5764 11.0085 2 0 2 20 31.7861 13.6526 1 0 -2 20 53.1619 12.4183 1 0 -2 -20 50.7529 11.2101 1 0 2 -20 50.1969 10.882 1 0 -2 -20 51.4783 11.3389 2 0 2 21 -2.84661 9.17225 2 0 -2 21 -7.33772 9.62705 1 0 2 21 1.55346 12.3151 1 0 -2 -21 6.17843 10.2576 1 0 2 -21 3.05814 9.81015 1 0 -2 -21 2.85444 8.99171 2 0 -2 -22 27.0506 11.4657 2 0 -2 22 39.3285 12.3844 1 0 2 22 28.0704 11.9345 2 0 2 22 14.9838 14.7455 1 0 2 -22 47.3098 12.2539 1 0 -2 -22 23.8054 11.6027 1 0 -2 -23 106.267 15.4851 2 0 -2 23 114.625 17.3997 1 0 2 23 121.071 16.0332 2 0 -2 -23 124.347 16.3754 1 0 2 23 127.443 21.0373 1 0 -3 0 0.57966 5.84864 2 0 3 0 3.41148 5.1734 2 0 3 0 7.00113 4.33377 1 0 -3 0 3.11327 4.64447 1 0 3 -1 2727.11 126.751 1 0 -3 -1 2598.69 126.825 1 0 3 1 2590.98 126.872 2 0 3 -1 2831.52 128.656 2 0 3 1 2573.14 128.285 2 0 -3 1 2737.11 128.788 2 0 -3 1 2748.52 126.875 1 0 -3 -2 31.5434 5.7272 1 0 -3 2 36.26 5.71914 1 0 3 -2 28.2343 5.68752 1 0 3 2 26.1418 5.65825 2 0 3 -2 34.238 7.16426 2 0 3 2 31.8146 7.50037 2 0 -3 2 23.8271 6.74295 2 0 -3 -2 13.5748 7.53489 1 0 3 3 1978.62 98.0103 2 0 -3 3 2072.69 100.317 2 0 3 -3 2260.54 100.068 2 0 -3 -3 1982.86 98.1718 1 0 3 -3 2009.74 98.4519 1 0 -3 3 2148.93 98.4504 1 0 -3 -3 2035.93 101.412 1 0 3 3 2076.75 100.126 2 0 3 4 1342.24 65.1111 2 0 -3 -4 1343.98 65.9384 2 0 3 -4 1278.29 65.6624 1 0 -3 4 1439.4 65.7545 1 0 3 4 1314.34 69.4256 1 0 -3 -4 1301.23 68.2633 1 0 -3 4 1324.42 67.5476 2 0 3 -4 1403.46 66.9533 2 0 3 5 221.195 13.3486 2 0 -3 -5 213.519 13.9107 2 0 -3 5 198.599 14.9644 2 0 3 -5 217.899 14.5989 2 0 -3 -5 185.526 15.8116 1 0 3 5 196.036 16.8555 1 0 3 -5 188.856 13.497 1 0 -3 5 242.385 13.8743 1 0 -3 6 36.0408 5.60348 1 0 3 -6 37.4104 5.86201 1 0 -3 -6 30.6992 5.99349 2 0 3 6 24.0615 5.3517 2 0 3 -6 33.2222 6.30599 2 0 -3 6 29.0344 6.71853 2 0 3 6 32.4749 8.20854 1 0 -3 -6 30.91 7.02273 1 0 -3 7 -2.61017 5.08151 1 0 3 -7 -1.40817 4.81026 1 0 -3 -7 2.42883 4.50482 2 0 3 7 0.39484 4.48453 2 0 -3 -7 0.62037 5.44036 1 0 3 -7 2.83469 5.64753 2 0 -3 7 0.66166 5.34784 2 0 3 7 2.80691 6.36696 1 0 3 8 259.717 16.0162 2 0 -3 -8 260.24 16.4774 2 0 3 -8 240.775 16.8418 2 0 -3 8 264.866 16.3496 1 0 -3 8 238.504 17.7881 2 0 3 -8 249.207 16.1687 1 0 3 8 257.792 19.8557 1 0 -3 -8 278.487 17.7569 1 0 -3 -9 182.878 13.2024 2 0 3 9 175.435 12.7814 2 0 3 -9 167.569 13.1072 2 0 -3 9 152.123 12.5794 1 0 -3 9 176.778 14.3714 2 0 3 -9 181.024 12.9997 1 0 3 9 193.209 16.8601 1 0 -3 -9 212.886 14.5589 1 0 -3 -10 5.46895 5.5262 2 0 3 10 7.7544 5.58523 2 0 -3 -10 6.94073 6.37274 1 0 3 -10 12.5488 5.9842 2 0 -3 10 0.76548 6.1178 2 0 3 -10 11.2475 5.44706 1 0 -3 10 9.68554 5.32632 1 0 3 10 4.27993 6.88862 1 0 -3 -11 469.615 29.3685 2 0 3 11 550.019 29.5379 2 0 3 -11 560.176 29.8711 2 0 -3 11 534.809 29.8236 1 0 -3 11 532.898 32.0224 2 0 3 -11 499.105 29.6375 1 0 3 11 579.495 35.1127 1 0 -3 -11 542.178 30.6422 1 0 -3 -12 98.5292 10.7287 2 0 3 12 106.5 10.6385 2 0 3 -12 124.362 10.9579 2 0 -3 -12 119.807 12.0342 1 0 -3 12 110.525 13.1232 2 0 3 -12 103.401 10.773 1 0 -3 12 113.133 10.946 1 0 3 12 103.081 14.4533 1 0 -3 -13 91.5823 11.0009 2 0 3 13 75.1803 10.3247 2 0 -3 -13 80.796 11.191 1 0 3 -13 98.6963 11.0822 2 0 -3 13 84.2163 12.5991 2 0 -3 13 66.2368 10.3895 1 0 3 -13 74.3902 10.5479 1 0 3 13 85.0006 13.8646 1 0 -3 -14 539.745 31.5497 2 0 3 14 553.002 31.4691 2 0 3 -14 515.416 31.2104 2 0 -3 14 556.619 32.0148 1 0 -3 -14 558.401 32.5579 1 0 -3 14 509.053 33.6481 2 0 3 -14 521.392 32.197 1 0 3 14 533.642 36.5377 1 0 -3 -15 421.823 26.495 2 0 3 -15 425.78 26.7963 2 0 3 15 376.961 25.4597 2 0 -3 -15 399.246 26.7005 1 0 -3 15 441.261 27.0227 1 0 -3 15 390.894 28.3514 2 0 3 -15 422.354 27.1423 1 0 3 15 399.525 31.6606 1 0 -3 -16 10.9212 7.93269 2 0 3 16 -1.46635 8.71993 2 0 3 -16 5.27905 8.89034 2 0 -3 16 13.0332 8.4473 1 0 -3 -16 0.83283 8.73556 1 0 -3 16 -7.73773 9.26882 2 0 3 -16 4.31601 9.28913 1 0 3 16 7.29831 11.8733 1 0 -3 -17 91.75 12.4191 2 0 3 17 66.9688 11.5553 2 0 3 -17 98.2273 12.0174 2 0 -3 17 103.646 12.2134 1 0 -3 -17 112.563 13.6172 1 0 -3 17 61.0975 11.199 2 0 3 -17 72.7528 12.7263 1 0 3 17 66.5635 14.8581 1 0 -3 -18 40.1517 10.6298 2 0 3 -18 50.0894 9.99611 2 0 3 18 35.9415 10.3755 2 0 -3 -18 47.6997 11.6509 1 0 -3 18 44.701 9.88184 1 0 -3 18 16.1907 8.9626 2 0 3 -18 44.7571 11.6477 1 0 3 18 63.854 15.8632 1 0 -3 -19 140.163 15.7242 2 0 3 19 147.712 15.7787 2 0 3 -19 130.786 15.0428 2 0 -3 19 139.361 15.2537 1 0 -3 -19 166.833 16.6717 1 0 -3 19 117.204 16.4532 2 0 3 -19 130.318 16.1279 1 0 3 19 121.066 20.8113 1 0 -3 -20 25.2504 10.8809 2 0 3 20 21.1986 11.1785 2 0 -3 20 12.363 9.94624 1 0 -3 -20 14.5333 11.3554 1 0 3 -20 13.0551 11.0889 1 0 3 20 18.2142 15.6455 1 0 -3 -21 117.313 15.3763 2 0 3 21 108.597 15.2155 2 0 -3 -21 140.981 16.9209 1 0 -3 21 147.058 16.7474 1 0 3 -21 126.135 16.1162 1 0 3 21 101.484 20.7282 1 0 -3 -22 21.4002 11.9311 2 0 3 22 25.5047 11.4561 2 0 -3 22 42.6987 13.3636 1 0 -3 -22 23.8135 12.2102 1 0 3 -22 36.1817 13.613 1 0 3 22 -12.0499 21.0127 1 0 3 23 64.5856 13.6654 2 0 -3 -23 47.1744 13.8298 2 0 4 0 708.285 40.0916 2 0 -4 0 741.802 38.3715 1 0 -4 0 752.773 40.5339 2 0 4 0 706.724 37.7099 1 0 -4 1 332.633 20.1699 1 0 4 -1 324.736 19.8008 1 0 -4 -1 307.506 19.8639 1 0 4 1 314.855 20.0737 2 0 4 -1 340.175 21.8951 2 0 4 1 351.73 22.0694 2 0 -4 1 344.048 22.244 2 0 -4 -1 332.29 24.2267 1 0 -4 -2 20.3287 6.27375 1 0 -4 2 21.1526 6.16705 1 0 4 -2 17.2906 5.57405 1 0 4 -2 5.68683 6.50181 2 0 4 2 16.6021 7.29595 2 0 -4 2 9.29995 7.55697 2 0 -4 -2 19.9177 8.66716 1 0 4 2 11.5253 5.73414 2 0 -4 -3 80.7848 9.02572 1 0 -4 3 80.7951 9.04172 1 0 4 -3 90.7445 9.31997 1 0 4 3 87.2592 8.89228 2 0 4 3 99.7701 11.5572 2 0 -4 3 106.372 11.7451 2 0 4 -3 83.2721 10.2874 2 0 -4 -3 94.7737 12.7555 1 0 -4 4 32.7336 7.13651 1 0 4 -4 16.1987 6.64079 1 0 -4 -4 34.1926 6.95904 1 0 4 4 37.2955 6.44431 2 0 4 -4 22.2691 8.04955 2 0 -4 4 28.1952 8.92863 2 0 4 4 37.4961 8.78038 2 0 -4 -4 35.3773 9.93302 1 0 -4 -5 6325.92 300.867 1 0 4 5 6280.11 300.289 2 0 -4 5 6654.33 301.129 1 0 4 -5 6547.09 301.453 1 0 -4 -5 6450.28 304.699 1 0 4 -5 6669.27 302.666 2 0 -4 5 6234.38 303.619 2 0 4 6 674.696 35.2263 2 0 -4 -6 673.004 36.7634 2 0 4 -6 639.57 36.1889 1 0 -4 6 727.936 36.1893 1 0 -4 -6 679.165 39.2611 1 0 4 6 699.047 41.4536 1 0 -4 6 611.588 38.3456 2 0 4 -6 647.454 37.2649 2 0 4 7 223.451 15.7283 2 0 -4 -7 267.529 17.687 2 0 4 -7 244.026 17.6881 2 0 -4 7 219.849 18.7147 2 0 -4 7 258.703 16.8843 1 0 4 -7 252.293 17.5598 1 0 -4 -7 258.088 19.2599 1 0 4 7 268.931 22.1817 1 0 -4 -8 244.335 18.1512 2 0 4 8 261.978 17.2498 2 0 4 -8 325.831 19.9 2 0 -4 8 246.178 20.1713 2 0 -4 8 279.785 18.0144 1 0 4 -8 247.919 18.1807 1 0 -4 -8 320.985 20.693 1 0 4 8 250.587 22.5628 1 0 4 9 205.176 14.5762 2 0 -4 -9 186.828 15.5587 2 0 -4 9 224.3 15.4194 1 0 4 -9 200.131 16.0127 2 0 -4 9 176.565 16.7699 2 0 4 -9 188.975 15.2734 1 0 4 9 206.505 20.7223 1 0 -4 -9 185.833 16.2407 1 0 4 10 346.329 22.1755 2 0 -4 -10 368.768 23.4122 2 0 4 -10 366.891 23.1662 2 0 -4 10 361.241 22.6158 1 0 -4 10 346.155 24.9241 2 0 -4 -10 388.089 24.2044 1 0 4 10 355.919 27.97 1 0 4 -10 367.167 23.2293 1 0 -4 11 44.8664 8.76699 1 0 4 -11 44.8487 9.71124 1 0 -4 -11 60.4584 10.5887 2 0 4 11 64.2379 9.10322 2 0 -4 -11 65.0489 10.3256 1 0 4 -11 55.0474 9.15264 2 0 -4 11 38.8347 10.9478 2 0 4 11 45.1958 13.1961 1 0 4 -12 113.983 13.2751 1 0 -4 12 124.517 12.9543 1 0 -4 -12 130.552 13.5455 2 0 4 12 125.362 12.4479 2 0 -4 -12 93.7862 13.3597 1 0 4 -12 103.682 12.0939 2 0 -4 12 102.926 14.3431 2 0 4 12 104.205 17.0988 1 0 4 -13 200.706 16.919 1 0 -4 -13 176.44 16.868 2 0 4 13 167.735 16.0081 2 0 4 -13 209.224 16.5998 2 0 -4 13 214.714 17.2194 1 0 -4 -13 189.264 18.1247 1 0 -4 13 175.737 18.8225 2 0 4 13 198 23.0976 1 0 -4 14 61.4084 11.623 1 0 4 -14 73.464 11.4494 1 0 -4 -14 53.2632 11.4392 2 0 4 14 45.5141 10.6879 2 0 -4 -14 42.6275 11.7871 1 0 4 -14 44.1863 11.5491 2 0 -4 14 18.5329 11.4624 2 0 4 14 46.2813 16.1818 1 0 -4 -15 826.801 45.9448 2 0 4 -15 855.518 45.7007 2 0 4 15 817.668 45.0273 2 0 -4 -15 873.332 46.4497 1 0 -4 15 814.702 45.9439 1 0 -4 15 718.359 47.9415 2 0 4 -15 855.372 46.5459 1 0 4 15 814.705 52.8375 1 0 -4 -16 89.6853 13.6232 2 0 4 16 73.6607 12.5977 2 0 -4 16 79.9171 13.6507 1 0 -4 -16 129.303 15.162 1 0 4 -16 116.023 13.3403 2 0 -4 16 102.37 15.3394 2 0 4 -16 110.883 14.1093 1 0 4 16 85.8549 17.8784 1 0 -4 -17 108.355 13.2195 2 0 4 -17 100.71 13.7911 2 0 4 17 103.79 13.0779 2 0 -4 -17 114.326 14.1437 1 0 -4 17 92.9503 13.5087 1 0 -4 17 62.6928 13.4313 2 0 4 -17 116.458 14.3998 1 0 4 17 92.5445 19.0639 1 0 -4 -18 30.7313 10.4559 2 0 4 -18 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2 -4 11 1425.93 70.6191 1 -2 4 -11 1308.54 70.346 1 -2 -4 -11 1471.33 70.2483 1 2 4 11 1295.49 75.1295 1 2 4 12 3029.3 144.312 2 -2 -4 -12 2941.09 144.761 2 -2 -4 -12 3144.65 145.455 1 2 -4 12 3102.76 146.328 1 -2 4 -12 2848.19 145.935 1 2 4 12 3089.33 151.783 1 -2 4 -13 67.7911 12.5202 1 2 4 13 66.0637 11.9615 2 -2 -4 -13 86.542 12.5039 2 -2 -4 -13 76.0814 12.3746 1 2 -4 13 82.3337 13.891 1 2 4 13 91.9613 17.106 1 -2 4 -14 15.1877 9.89784 1 2 4 14 8.71607 9.12027 2 -2 -4 -14 22.6259 9.70119 2 -2 -4 -14 9.16269 10.1477 1 2 -4 14 2.57625 10.5774 1 2 4 14 9.2216 13.9863 1 -2 4 -15 48.0787 11.5549 1 -2 -4 -15 26.067 9.25044 2 -2 -4 -15 24.2229 10.1911 1 2 4 15 41.3722 10.0002 2 2 -4 15 25.3854 10.1274 1 2 4 15 17.806 12.9927 1 -2 -4 -16 44.7588 10.6269 2 -2 -4 -16 30.0613 10.8162 1 2 4 16 39.2012 9.88474 2 -2 4 -16 20.9543 9.89004 1 2 -4 16 28.6897 11.9254 1 2 4 16 36.2106 14.6202 1 -2 -4 -17 294.536 22.3595 2 2 -4 17 285.702 23.278 1 -2 -4 -17 330.333 23.8395 1 2 4 17 311.203 22.7187 2 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21.5646 13.8966 1 -14 1 4 5.01885 8.01009 2 14 -1 -4 5.12878 9.64859 1 -14 -1 4 5.14455 3.50345 2 -14 1 4 2.98082 9.56459 2 14 -1 -4 1.34543 13.0648 1 -14 1 3 126.195 12.469 2 14 -1 -3 153.865 14.3266 1 -14 -1 3 84.7719 6.40229 2 -14 1 3 106.741 13.6992 2 14 -1 -3 121.577 18.4824 1 14 -1 -2 11.0534 9.36494 1 -14 1 2 3.18798 7.6529 2 -14 1 2 1.73257 8.48876 2 14 -1 -2 13.1022 12.3508 1 -14 1 1 6.50391 8.76987 2 -14 1 1 30.1396 8.56499 2 14 -1 -1 25.2135 9.44873 1 14 -1 -1 25.3216 14.1095 1 -14 1 0 -0.75819 8.24481 2 -14 1 0 6.76413 7.9011 2 14 -1 0 0.7426 8.35281 1 14 -1 0 -7.59843 13.0371 1 -14 1 -1 25.8491 8.68231 2 -14 1 -1 15.548 8.54703 2 14 -1 1 26.1978 9.14895 1 14 -1 1 1.54174 12.5705 1 -14 1 -2 -2.80523 7.73261 2 -14 1 -2 11.7383 8.72443 2 14 -1 2 3.69195 8.1137 1 14 -1 2 -7.93136 13.9856 1 -14 1 -3 6.27638 7.82204 2 -14 1 -3 0.76239 8.4375 2 14 -1 3 15.0105 9.55779 1 14 -1 3 -3.25537 13.6482 1 -14 1 -4 6.11297 8.40075 2 -14 1 -4 0.79307 8.83718 2 14 -1 4 -11.7076 14.1071 1 14 -1 4 27.3314 10.2899 1 14 -1 5 97.753 13.8349 1 -14 1 -5 77.3773 12.2793 2 14 -1 6 40.9501 12.343 1 -14 1 -6 14.6134 9.26542 1 14 -2 -16 -11.2176 15.7207 1 14 -2 -16 6.89976 13.1614 1 14 -2 -15 -8.34348 15.075 1 14 -2 -15 8.01761 12.7521 1 -14 2 15 1.92069 16.2032 2 -14 2 15 31.6018 12.3539 2 14 -2 -14 38.3909 15.2763 1 14 -2 -14 23.304 13.1233 1 -14 2 14 7.41094 15.1267 2 -14 2 14 41.8679 12.4289 2 14 -2 -13 8.18256 12.4026 1 14 -2 -13 10.0801 12.7087 1 -14 2 13 5.34175 15.1036 2 -14 2 13 -3.68213 11.1066 2 14 -2 -12 2.71135 12.8712 1 14 -2 -12 -8.57756 12.3083 1 -14 2 12 -12.0156 15.2143 2 -14 2 12 4.47988 10.242 2 14 -2 -11 37.2702 13.6822 1 -14 2 11 44.8606 15.5738 2 14 -2 -11 44.1548 13.2652 1 -14 2 11 27.8826 10.7345 2 14 -2 -10 197.507 21.596 1 -14 2 10 261.33 20.2419 2 -14 2 10 235.779 25.4707 2 14 -2 -10 301.491 25.3918 1 14 -2 -9 20.0574 15.2225 1 14 -2 -9 25.3715 12.4002 1 -14 2 9 21.8012 14.1922 2 -14 2 9 16.6771 10.6307 2 14 -2 -8 13.3306 14.1944 1 -14 2 8 1.49921 12.5734 2 14 -2 -8 3.38284 11.7408 1 -14 2 8 10.6528 9.91925 2 14 -2 -7 55.887 13.7842 1 -14 2 7 60.5633 12.3185 2 -14 2 7 91.9599 17.6446 2 14 -2 -7 49.5544 17.4286 1 14 -2 -6 72.7819 14.8738 1 -14 2 6 46.6194 15.8316 2 14 -2 -6 37.1295 17.4766 1 -14 2 6 76.1451 12.7337 2 14 -2 -5 20.6494 11.5473 1 -14 2 5 21.9157 13.8676 2 14 -2 -5 16.827 16.0217 1 -14 2 5 38.908 10.8514 2 14 -2 -4 89.6909 14.0198 1 -14 2 4 52.9531 15.1689 2 14 -2 -4 82.7119 18.1734 1 -14 2 4 82.4264 12.7396 2 14 -2 -3 26.4307 12.2573 1 -14 2 3 12.7826 14.0632 2 14 -2 -3 12.4794 14.9634 1 -14 2 3 11.6458 9.32256 2 14 -2 -2 29.6939 11.4526 1 -14 2 2 21.9683 12.2538 2 14 -2 -2 3.60362 16.0885 1 -14 2 2 27.7766 10.6859 2 14 -2 -1 118.737 15.3173 1 -14 2 1 124.103 14.8611 2 -14 2 1 99.2101 16.1387 2 14 -2 -1 106.332 19.92 1 -14 2 0 27.6686 10.5442 2 14 -2 0 49.3728 12.9445 1 14 -2 0 27.8507 15.9169 1 -14 2 0 33.8125 12.0063 2 -14 2 -1 137.971 15.8968 2 14 -2 1 151.009 17.1187 1 14 -2 1 177.52 24.2719 1 -14 2 -1 128.191 16.8134 2 -14 2 -2 58.8725 13.1529 2 14 -2 2 64.4005 12.3771 1 14 -2 2 53.6757 18.5531 1 -14 2 -2 49.7905 12.704 2 -14 2 -3 54.9179 12.9271 2 14 -2 3 66.6055 12.8157 1 14 -2 3 56.8772 18.263 1 -14 2 -3 39.0742 11.4526 2 -14 2 -4 19.8623 10.7149 2 14 -2 4 22.1546 10.1284 1 14 -2 4 16.1761 16.5674 1 -14 2 -4 11.6975 9.18253 2 -14 2 -5 29.3578 10.9009 2 -14 2 -5 5.18895 11.755 2 14 -2 5 30.2412 11.5966 1 14 -2 6 35.1486 12.1311 1 -14 2 -6 32.4175 11.4931 1 -14 2 -6 58.4864 12.8927 2 14 -2 7 8.56312 10.632 1 -14 2 -7 -3.98517 10.007 1 14 -2 8 213.798 19.3739 1 -14 2 -8 166.399 18.8575 1 -14 3 15 19.2694 18.7966 2 14 -3 -14 -2.87719 13.5954 1 -14 3 14 10.3728 17.3929 2 14 -3 -13 55.3425 16.158 1 -14 3 13 18.1321 16.8528 2 14 -3 -13 22.5058 14.0859 1 14 -3 -12 1.53407 13.5282 1 14 -3 -12 -16.4957 14.0346 1 -14 3 12 -3.9279 16.3708 2 -14 3 12 -4.94715 10.9127 2 14 -3 -11 15.6052 14.6198 1 14 -3 -11 1.3446 12.9509 1 -14 3 11 3.81564 17.3569 2 -14 3 11 22.472 11.9651 2 14 -3 -10 14.5839 15.3375 1 14 -3 -10 18.5223 13.3705 1 -14 3 10 20.3747 16.1783 2 -14 3 10 20.156 11.1761 2 14 -3 -9 -10.1985 14.9061 1 14 -3 -9 2.60384 12.0738 1 -14 3 9 -14.361 16.0774 2 -14 3 9 20.0919 10.6204 2 14 -3 -8 7.60469 12.0895 1 14 -3 -8 -5.33541 16.0925 1 -14 3 8 -8.71692 14.5311 2 -14 3 8 15.2401 10.7154 2 -14 3 7 -0.95085 10.4188 2 -14 3 7 -15.383 16.2316 2 14 -3 -7 -20.0464 18.3084 1 14 -3 -7 -2.49284 13.126 1 -14 3 6 -0.94678 10.7921 2 -14 3 6 -16.642 15.5838 2 14 -3 -6 -11.396 16.837 1 14 -3 -6 -1.24593 12.1009 1 -14 3 5 16.029 11.2068 2 -14 3 5 -8.15259 14.0099 2 14 -3 -5 29.3483 16.5182 1 14 -3 -5 40.8389 14.0326 1 -14 3 4 7.73622 11.2977 2 -14 3 4 1.59591 14.5139 2 14 -3 -4 -1.98704 15.4397 1 14 -3 -4 7.30033 11.6063 1 -14 3 3 48.8349 12.226 2 -14 3 3 15.6189 14.4248 2 14 -3 -3 60.4214 18.7035 1 14 -3 -3 63.1217 14.9958 1 -14 3 2 73.5231 14.0942 2 -14 3 2 97.2306 18.5161 2 14 -3 -2 44.885 17.8072 1 14 -3 -2 70.8343 15.2854 1 -14 3 1 11.3291 11.6636 2 -14 3 1 4.37202 13.5827 2 14 -3 -1 2.07087 17.1587 1 14 -3 -1 4.74749 12.3091 1 14 -3 0 46.4645 13.7902 1 -14 3 0 31.5865 12.1093 2 -14 3 0 43.6839 14.4212 2 14 -3 0 18.9944 16.9211 1 -14 3 -1 22.5636 11.5315 2 14 -3 1 27.4302 12.6122 1 14 -3 1 -2.15141 17.5064 1 -14 3 -1 -6.74473 13.4478 2 -14 3 -2 5.52645 11.3723 2 14 -3 2 4.46955 12.3623 1 14 -3 2 -17.6178 17.8 1 -14 3 -2 -11.5874 13.2466 2 -14 3 -3 -2.27246 11.9622 2 14 -3 3 -1.09983 11.4051 1 14 -3 3 -4.50852 16.4005 1 -14 3 -3 -9.84742 12.7149 2 -14 3 -4 14.1003 12.2296 2 -14 3 -4 -9.41535 12.0609 2 14 -3 4 3.27686 11.5407 1 14 -3 4 -6.96399 18.0355 1 -14 3 -5 7.97889 10.7872 2 -14 3 -5 1.22052 11.9676 2 -14 3 -5 14.0328 10.8574 1 14 -3 5 29.4324 12.5493 1 -14 3 -6 -5.52818 10.7348 2 -14 3 -6 1.11969 11.2923 1 14 -3 6 6.24351 11.3944 1 -14 3 -7 27.4642 12.396 2 14 -3 7 16.5381 16.3167 2 14 -3 7 21.2865 11.9733 1 -14 3 -7 18.6117 12.6878 1 14 -3 8 7.58505 11.283 1 -14 3 -8 7.22975 12.3529 1 14 -3 9 29.6332 12.8234 1 -14 3 -9 48.4602 14.0406 1 -14 3 -10 35.781 14.3267 1 -14 4 12 -6.49169 17.8211 2 -14 4 11 29.5625 18.8628 2 14 -4 -10 -14.5605 14.0132 1 -14 4 10 -8.21196 16.3824 2 14 -4 -10 22.015 16.8493 1 14 -4 -9 -17.0166 14.8713 1 14 -4 -9 7.69062 17.041 1 -14 4 9 13.9961 17.628 2 -14 4 9 9.55743 11.9837 2 -14 4 8 38.1262 12.5599 2 -14 4 8 9.75821 16.3929 2 14 -4 -8 1.97345 17.7027 1 14 -4 -8 24.8494 13.7885 1 -14 4 7 7.38672 11.873 2 -14 4 7 -17.1854 17.2794 2 14 -4 -7 2.06036 16.7604 1 14 -4 -7 -15.0548 13.8618 1 -14 4 6 34.6726 12.3158 2 -14 4 6 18.729 16.1 2 14 -4 -6 17.0178 17.0053 1 14 -4 -6 13.571 13.5014 1 -14 4 5 24.5636 11.827 2 -14 4 5 7.33917 15.5125 2 14 -4 -5 54.1589 19.8291 1 14 -4 -5 22.839 13.5395 1 -14 4 4 18.4004 11.27 2 -14 4 4 43.1623 17.6442 2 14 -4 -4 32.7589 17.57 1 14 -4 -4 10.6142 13.4208 1 -14 4 3 29.9586 12.1198 2 -14 4 3 7.10242 15.1562 2 14 -4 -3 -2.22053 16.4131 1 14 -4 -3 3.97451 12.1194 1 -14 4 2 11.4618 12.3805 2 -14 4 2 10.4874 15.3315 2 14 -4 -2 -2.25942 16.8207 1 14 -4 -2 5.29484 12.7429 1 -14 4 1 -6.93714 11.5653 2 -14 4 1 6.79743 14.4964 2 14 -4 -1 4.57475 16.5098 1 14 -4 -1 6.54714 12.7136 1 -14 4 0 3.56857 12.19 2 -14 4 0 16.5763 16.1646 2 14 -4 0 -2.34992 17.2282 1 14 -4 0 -11.6957 13.6794 1 14 -4 1 6.44263 13.1061 1 -14 4 -1 -12.1247 12.3332 2 -14 4 -1 -4.83781 15.7987 2 14 -4 1 -26.3167 19.7043 1 -14 4 -2 -2.50611 12.792 2 14 -4 2 28.0782 14.1682 1 14 -4 2 -4.93015 18.7558 1 -14 4 -2 -3.13357 15.0121 2 -14 4 -3 10.344 13.4588 2 14 -4 3 -1.25645 12.4651 1 14 -4 3 -2.53537 17.254 1 -14 4 -3 7.5292 14.428 2 -14 4 -4 37.5122 15.0233 2 14 -4 4 84.0657 16.1728 1 14 -4 4 60.258 22.0404 1 -14 4 -4 85.3362 17.8025 2 -14 4 -5 5.6067 13.4294 2 -14 4 -5 -11.1322 13.6291 2 14 -4 5 14.922 13.5698 1 14 -4 6 -2.40994 12.5893 1 -14 4 -6 -1.26432 12.1131 1 -14 4 -6 -1.35599 12.6954 2 14 -4 7 2.07017 15.7503 2 -14 4 -7 1.33189 13.3778 2 -14 4 -8 16.2161 13.5934 2 -14 5 6 2.04718 17.6609 2 -14 5 5 60.4049 19.9143 2 -14 5 4 19.7743 18.5356 2 -14 5 3 38.9969 18.9331 2 -14 5 2 -9.57928 16.8968 2 -14 5 1 3.75449 16.8135 2 -14 5 0 1.83836 16.0347 2 -14 5 -1 -1.80676 18.4425 2 -14 5 -2 -10.6147 18.5594 2 -14 5 -3 -10.3056 17.0448 2 -15 1 11 8.22224 9.07993 2 -15 1 10 7.89638 8.08072 2 -15 1 9 29.2686 8.82044 2 -15 1 8 12.2494 8.53826 2 -15 1 7 5.38002 7.67225 2 -15 1 6 130.984 12.8276 2 -15 1 5 73.9442 10.2781 2 -15 1 4 19.3673 7.85483 2 -15 1 3 14.9479 7.71417 2 -15 1 2 -8.60855 7.83814 2 -15 1 1 52.4517 9.0189 2 -15 1 0 1.20633 6.80676 2 -15 2 13 21.3766 11.9628 2 -15 2 12 -9.05235 10.614 2 -15 2 11 24.5795 11.7048 2 15 -2 -10 13.0323 11.4656 1 -15 2 10 11.1142 10.4449 2 15 -2 -9 12.8964 13.4864 1 15 -2 -9 17.2028 12.0809 1 -15 2 9 4.18165 9.57031 2 15 -2 -8 -4.45114 14.5345 1 15 -2 -8 10.0651 11.3284 1 -15 2 8 10.6578 10.8076 2 15 -2 -7 115.67 20.9681 1 15 -2 -7 108.774 16.2118 1 -15 2 7 131.725 14.7119 2 -15 2 6 203.623 18.0467 2 15 -2 -6 213.818 25.1944 1 15 -2 -6 213.002 20.9336 1 -15 2 5 59.7674 12.3404 2 15 -2 -5 38.5408 18.6971 1 15 -2 -5 82.4434 15.1373 1 -15 2 4 -3.21226 9.86128 2 15 -2 -4 -12.1856 17.7037 1 15 -2 -4 -14.8715 11.3556 1 -15 2 3 -4.00971 10.0784 2 15 -2 -3 8.94231 13.9903 1 15 -2 -3 -1.0295 11.0374 1 -15 2 2 -2.46904 9.64322 2 15 -2 -2 -3.62536 14.5584 1 15 -2 -2 -2.00962 10.2164 1 -15 2 1 20.0497 10.4951 2 15 -2 -1 9.17539 14.7546 1 15 -2 -1 13.6857 10.8008 1 15 -2 0 6.7048 10.4327 1 -15 2 0 18.9735 10.2126 2 15 -2 1 -0.9316 10.38 1 -15 2 -1 -11.5011 10.7076 2 -15 2 -2 9.99215 9.60858 2 -15 2 -3 -2.79522 10.4123 2 -15 2 -4 54.9641 12.9257 2 -15 2 -5 25.0018 12.1873 2 15 -3 -12 -5.70119 13.3466 1 15 -3 -11 3.27724 14.4468 1 15 -3 -11 -1.39854 13.2776 1 15 -3 -10 33.4986 16.086 1 15 -3 -10 16.3427 13.2125 1 -15 3 10 26.0201 11.8139 2 15 -3 -9 -5.21767 15.3338 1 15 -3 -9 -2.64742 13.9859 1 -15 3 9 4.93481 11.2097 2 15 -3 -8 20.9701 13.8053 1 15 -3 -8 9.11674 15.9113 1 -15 3 8 -5.24327 15.2524 2 -15 3 8 14.8064 11.5408 2 15 -3 -7 -1.29744 12.4871 1 -15 3 7 8.80571 11.4298 2 -15 3 7 8.49406 14.7374 2 15 -3 -7 -3.73494 16.8975 1 15 -3 -6 30.8425 14.035 1 -15 3 6 48.8753 13.4557 2 -15 3 6 13.2483 14.9646 2 15 -3 -6 11.7267 17.9089 1 15 -3 -5 1.26779 12.7451 1 -15 3 5 10.7151 11.112 2 -15 3 5 17.7399 14.9652 2 15 -3 -5 26.3248 17.184 1 15 -3 -4 -6.31436 12.942 1 -15 3 4 10.8126 10.9113 2 -15 3 4 -12.6248 15.3894 2 15 -3 -4 -4.14322 15.3044 1 15 -3 -3 4.98874 12.4271 1 -15 3 3 13.8742 10.6668 2 -15 3 3 -1.53466 14.0972 2 15 -3 -3 2.10398 15.4278 1 15 -3 -2 -8.59688 12.6843 1 -15 3 2 10.2896 13.7621 2 15 -3 -2 27.377 17.5514 1 -15 3 2 -6.01536 9.73405 2 15 -3 -1 4.845 12.2835 1 -15 3 1 21.2974 13.8619 2 15 -3 -1 10.6759 15.9069 1 -15 3 1 21.7222 12.2102 2 15 -3 0 -16.6252 12.6429 1 15 -3 0 -10.8498 19.1337 1 -15 3 0 7.4143 11.5217 2 15 -3 1 46.4443 14.531 1 15 -3 1 15.5035 16.8095 1 -15 3 -1 38.6192 12.2935 2 15 -3 2 10.278 13.2585 1 15 -3 2 -11.2466 18.2948 1 -15 3 -2 1.09953 12.04 2 15 -3 3 13.5894 13.1183 1 -15 3 -3 10.2062 12.257 2 -15 3 -4 17.4963 13.2298 2 -15 3 -5 3.61538 11.9558 2 -15 3 -6 -2.50328 12.7765 2 -15 4 9 -8.19382 18.7243 2 -15 4 8 5.9659 17.4413 2 -15 4 7 15.5989 17.3729 2 15 -4 -7 1.44509 13.9692 1 15 -4 -7 -10.6001 20.5838 1 -15 4 6 9.5322 15.5061 2 15 -4 -6 -2.84833 14.0681 1 15 -4 -6 -11.0092 18.7827 1 -15 4 5 18.6998 17.6744 2 15 -4 -5 1.4102 13.3302 1 15 -4 -5 4.52169 16.321 1 -15 4 4 16.5421 15.8761 2 15 -4 -4 8.43665 13.3117 1 15 -4 -4 36.4254 18.9904 1 15 -4 -3 12.5396 13.8212 1 -15 4 3 -9.07047 11.3413 2 -15 4 3 1.81023 15.9598 2 15 -4 -3 4.63384 17.1165 1 15 -4 -2 51.3233 15.547 1 -15 4 2 72.7865 15.0089 2 -15 4 2 66.7374 19.169 2 15 -4 -2 49.1151 20.0336 1 15 -4 -1 -4.12797 13.8817 1 -15 4 1 5.13027 15.5548 2 15 -4 -1 -21.4534 18.3964 1 -15 4 1 -10.7555 12.6784 2 -15 4 0 -1.66171 17.0982 2 15 -4 0 14.5121 19.6743 1 15 -4 0 8.18455 14.0368 1 15 -4 1 -17.4226 20.4958 1 15 -4 1 18.9059 14.6856 1 15 -4 2 2.53619 19.313 1 15 -4 2 27.9061 14.7731 1 15 -4 3 -12.9934 21.3993 1 15 -4 3 13.2523 13.7411 1 -16 3 6 -1.9333 11.1885 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 H1 108.1(13) . . ? C2 N1 C1 124.84(12) . . ? C10 N1 C1 118.08(12) . . ? C10 N1 C2 116.71(12) . . ? N1 C1 S1 122.57(11) . . ? N2 C1 S1 118.93(12) . . ? N2 C1 N1 118.50(13) . . ? H2N N2 C1 116.1(13) . . ? C4 N2 C1 123.86(14) . . ? C4 N2 H2N 119.5(13) . . ? N1 C2 O1 108.27(12) . . ? C3 C2 O1 111.64(13) . . ? C3 C2 N1 109.66(13) . . ? C9 C2 O1 106.86(15) . . ? C9 C2 N1 110.02(14) . . ? C9 C2 C3 110.33(15) . . ? C4 C3 C2 121.18(13) . . ? C8 C3 C2 120.15(16) . . ? C8 C3 C4 118.62(17) . . ? C3 C4 N2 119.19(14) . . ? C5 C4 N2 119.82(16) . . ? C5 C4 C3 120.98(15) . . ? H5 C5 C4 117.3(13) . . ? C6 C5 C4 119.6(2) . . ? C6 C5 H5 123.1(13) . . ? H6 C6 C5 119.2(14) . . ? C7 C6 C5 120.24(19) . . ? C7 C6 H6 120.5(14) . . ? H7 C7 C6 122.0(14) . . ? C8 C7 C6 120.12(18) . . ? C8 C7 H7 117.8(15) . . ? C7 C8 C3 120.4(2) . . ? H8 C8 C3 117.0(14) . . ? H8 C8 C7 122.6(13) . . ? H9A C9 C2 108.9(14) . . ? H9B C9 C2 109.5(12) . . ? H9B C9 H9A 107.0(17) . . ? H9C C9 C2 107.5(12) . . ? H9C C9 H9A 111.8(18) . . ? H9C C9 H9B 112.2(17) . . ? C11 C10 N1 120.06(15) . . ? C15 C10 N1 119.88(15) . . ? C15 C10 C11 120.06(17) . . ? H11 C11 C10 119.6(15) . . ? C12 C11 C10 119.8(2) . . ? C12 C11 H11 120.5(15) . . ? H12 C12 C11 121.0(17) . . ? C13 C12 C11 120.4(2) . . ? C13 C12 H12 118.4(16) . . ? H13 C13 C12 121.5(15) . . ? C14 C13 C12 119.6(2) . . ? C14 C13 H13 118.9(14) . . ? H14 C14 C13 115.6(14) . . ? C15 C14 C13 120.6(2) . . ? C15 C14 H14 123.5(14) . . ? C14 C15 C10 119.47(19) . . ? H15 C15 C10 117.5(12) . . ? H15 C15 C14 122.9(12) . . ? C16 S2 O2 106.6(5) . . ? C17 S2 O2 105.7(4) . . ? C17 S2 C16 96.7(5) . . ? H16A C16 S2 109.5 . . ? H16B C16 S2 109.5 . . ? H16B C16 H16A 109.5 . . ? H16C C16 S2 109.5 . . ? H16C C16 H16A 109.5 . . ? H16C C16 H16B 109.5 . . ? H17A C17 S2 109.5 . . ? H17B C17 S2 109.5 . . ? H17B C17 H17A 109.5 . . ? H17C C17 S2 109.5 . . ? H17C C17 H17A 109.5 . . ? H17C C17 H17B 109.5 . . ? C16B S2B O2B 101.7(11) . . ? C17B S2B O2B 103.1(13) . . ? C17B S2B C16B 96.8(8) . . ? H16D C16B S2B 109.5 . . ? H16E C16B S2B 109.5 . . ? H16E C16B H16D 109.5 . . ? H16F C16B S2B 109.5 . . ? H16F C16B H16D 109.5 . . ? H16F C16B H16E 109.5 . . ? H17D C17B S2B 109.5 . . ? H17E C17B S2B 109.5 . . ? H17E C17B H17D 109.5 . . ? H17F C17B S2B 109.5 . . ? H17F C17B H17D 109.5 . . ? H17F C17B H17E 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.6861(15) . ? O1 H1 1.01(3) . ? O1 C2 1.4037(19) . ? N1 C1 1.3441(19) . ? N1 C2 1.5067(19) . ? N1 C10 1.4405(19) . ? C1 N2 1.3459(19) . ? N2 H2N 0.97(2) . ? N2 C4 1.3882(19) . ? C2 C3 1.507(2) . ? C2 C9 1.524(3) . ? C3 C4 1.389(2) . ? C3 C8 1.397(2) . ? C4 C5 1.399(2) . ? C5 H5 1.08(2) . ? C5 C6 1.377(3) . ? C6 H6 1.10(3) . ? C6 C7 1.386(3) . ? C7 H7 1.05(3) . ? C7 C8 1.392(3) . ? C8 H8 1.06(2) . ? C9 H9A 1.04(3) . ? C9 H9B 1.10(3) . ? C9 H9C 1.08(2) . ? C10 C11 1.386(3) . ? C10 C15 1.384(2) . ? C11 H11 1.04(3) . ? C11 C12 1.387(3) . ? C12 H12 1.05(3) . ? C12 C13 1.379(3) . ? C13 H13 1.06(3) . ? C13 C14 1.379(3) . ? C14 H14 1.07(3) . ? C14 C15 1.392(3) . ? C15 H15 1.04(2) . ? S2 O2 1.505(8) . ? S2 C16 1.728(9) . ? S2 C17 1.751(4) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? S2B O2B 1.44(2) . ? S2B C16B 1.826(10) . ? S2B C17B 1.88(2) . ? C16B H16D 0.9600 . ? C16B H16E 0.9600 . ? C16B H16F 0.9600 . ? C17B H17D 0.9600 . ? C17B H17E 0.9600 . ? C17B H17F 0.9600 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 1.01(3) 1.65(3) 2.655(8) 176(2) . O1 H1 O2B 1.01(3) 1.75(4) 2.74(3) 170(2) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 C1 N1 C2 175.18(11) . . . . ? S1 C1 N1 C10 2.39(15) . . . . ? S1 C1 N2 C4 170.94(12) . . . . ? O1 C2 N1 C1 138.49(13) . . . . ? O1 C2 N1 C10 -48.63(15) . . . . ? O1 C2 C3 C4 -136.15(13) . . . . ? O1 C2 C3 C8 46.46(16) . . . . ? N1 C1 N2 C4 -8.96(18) . . . . ? N1 C2 C3 C4 -16.16(15) . . . . ? N1 C2 C3 C8 166.46(13) . . . . ? N1 C10 C11 C12 179.76(19) . . . . ? N1 C10 C15 C14 -179.89(15) . . . . ? C1 N2 C4 C3 8.61(19) . . . . ? C1 N2 C4 C5 -170.19(17) . . . . ? N2 C4 C3 C2 5.45(17) . . . . ? N2 C4 C3 C8 -177.13(16) . . . . ? N2 C4 C5 C6 177.32(16) . . . . ? C2 C3 C4 C5 -175.77(15) . . . . ? C2 C3 C8 C7 176.87(17) . . . . ? C3 C4 C5 C6 -1.46(19) . . . . ? C3 C8 C7 C6 -0.7(2) . . . . ? C4 C5 C6 C7 0.2(2) . . . . ? C5 C6 C7 C8 0.9(2) . . . . ? C10 C11 C12 C13 0.3(3) . . . . ? C10 C15 C14 C13 -0.0(2) . . . . ? C11 C12 C13 C14 0.2(3) . . . . ? C12 C13 C14 C15 -0.3(3) . . . . ? loop_ _restr_U_rigid_atom_site_label_1 _restr_U_rigid_atom_site_label_2 _restr_U_rigid_target_weight_param _restr_U_rigid_U_parallel _restr_U_rigid_diff S2 O2 0.0100 0.0582 -0.0111 S2 C16 0.0100 0.0778 -0.0029 S2 C17 0.0100 0.0670 -0.0038 O2 C16 0.0100 0.0708 -0.0045 O2 C17 0.0100 0.0667 0.0067 C16 C17 0.0100 0.1226 0.0187 S2B O2B 0.0100 0.0678 0.0047 S2B C16B 0.0100 0.1004 0.0095 S2B C17B 0.0100 0.0883 0.0071 O2B C16B 0.0100 0.0509 -0.0188 O2B C17B 0.0100 0.0886 -0.0008 C16B C17B 0.0100 0.0968 0.0270 loop_ _restr_U_similar_atom_site_label_1 _restr_U_similar_atom_site_label_2 _restr_U_similar_weight_param O2 S2B 0.0400 O2 O2B 0.0400 C16 S2B 0.0200 C16 C17B 0.0200 C17 S2B 0.0200 C17 C16B 0.0200 S2B O2B 0.0400 S2B C16B 0.0200 S2B C17B 0.0200