#------------------------------------------------------------------------------ #$Date: 2024-12-05 01:32:33 +0200 (Thu, 05 Dec 2024) $ #$Revision: 296222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249667.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_7249667 loop_ _publ_author_name 'Zelenov, Victor Petrovich' 'Fedyanin, Ivan V.' 'Samigullina, Aida I.' 'Larin, Alexander' 'Sheremetev, Aleksei B.' _publ_section_title ; R-substituent vs exocyclic oxygen: influence on synthesis and crystal packing of R-[1,2,5]oxadiazolo[3,4-c]cinnoline mono- and dioxides ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01068J _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C8 H3 F N4 O3' _chemical_formula_sum 'C8 H3 F N4 O3' _chemical_formula_weight 222.14 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method 'Modified SHELXL output' _audit_update_record ; 2024-06-24 deposited with the CCDC. 2024-12-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.4990(13) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.14289(10) _cell_length_b 5.60083(7) _cell_length_c 9.26194(11) _cell_measurement_reflns_used 7007 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 78.0170 _cell_measurement_theta_min 4.9330 _cell_volume 407.048(9) _computing_cell_refinement 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))' _computing_data_reduction 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 42.00 99.00 0.50 0.08 -- 111.50-125.00 150.00 114 2 \w 69.00 104.00 0.50 0.08 -- 111.50 -95.00 120.00 70 3 \w 42.00 70.00 0.50 0.08 -- 111.50 -95.00 0.00 56 4 \w 57.00 101.00 0.50 0.08 -- 111.50 -95.00 -30.00 88 5 \w 95.00 137.00 0.50 0.08 -- 111.50 -86.00-142.81 84 6 \w 50.00 99.00 0.50 0.08 -- 111.50-125.00 -90.00 98 7 \w 46.00 72.00 0.50 0.08 -- 111.50 -77.00 -90.00 52 8 \w 41.00 67.00 0.50 0.08 -- 111.50 -61.00-120.00 52 9 \w 42.00 86.00 0.50 0.08 -- 111.50 -77.00-120.00 88 10 \w 40.00 65.00 0.50 0.08 -- 111.50 -61.00 -60.00 50 11 \w 41.00 69.00 0.50 0.08 -- 111.50 -61.00 0.00 56 12 \w 40.00 65.00 0.50 0.08 -- 111.50 -61.00 60.00 50 13 \w 41.00 66.00 0.50 0.08 -- 111.50 -61.00 120.00 50 14 \w 44.00 70.00 0.50 0.08 -- 111.50 -61.00 150.00 52 15 \w 42.00 69.00 0.50 0.08 -- 111.50 -61.00 -90.00 54 16 \w 106.00 145.00 0.50 0.08 -- 111.50 15.00 -60.00 78 17 \w 90.00 117.00 0.50 0.08 -- 111.50 77.00 0.00 54 18 \w 92.00 161.00 0.50 0.08 -- 111.50 77.00 30.00 138 19 \w 144.00 170.00 0.50 0.08 -- 111.50 77.00 0.00 52 20 \w 95.00 143.00 0.50 0.08 -- 111.50 77.00 -30.00 96 21 \w 90.00 116.00 0.50 0.08 -- 111.50 77.00 -60.00 52 22 \w 90.00 129.00 0.50 0.08 -- 111.50 77.00 -90.00 78 23 \w 153.00 178.00 0.50 0.08 -- 111.50 61.00 60.00 50 24 \w 141.00 167.00 0.50 0.08 -- 111.50 77.00 120.00 52 25 \w 143.00 173.00 0.50 0.08 -- 111.50 61.00 150.00 60 26 \w 100.00 125.00 0.50 0.08 -- 111.50 61.00 150.00 50 27 \w 92.00 119.00 0.50 0.08 -- 111.50 77.00 120.00 54 28 \w 97.00 150.00 0.50 0.08 -- 111.50 61.00 0.00 106 29 \w 145.00 171.00 0.50 0.08 -- 111.50 61.00 -60.00 52 30 \w 110.00 177.00 0.50 0.08 -- 111.50 61.00 -37.49 134 31 \w 97.00 133.00 0.50 0.08 -- 111.50 61.00 -60.00 72 32 \w 97.00 135.00 0.50 0.08 -- 111.50 61.00 -90.00 76 33 \w 139.00 173.00 0.50 0.08 -- 111.50 61.00 -90.00 68 34 \w 102.00 178.00 0.50 0.08 -- 111.50 34.00-134.00 152 35 \w 102.00 178.00 0.50 0.08 -- 111.50 34.00-134.00 152 36 \w 152.00 178.00 0.50 0.08 -- 111.50 15.00 -60.00 52 37 \w 101.00 140.00 0.50 0.08 -- 111.50 61.00 30.00 78 38 \w 107.00 133.00 0.50 0.08 -- 111.50 45.00 30.00 52 39 \w -24.00 39.00 0.50 0.05 -- 48.14 -34.00 67.00 126 40 \w 34.00 120.00 0.50 0.05 -- 48.14 57.00 0.00 172 41 \w 100.00 130.00 0.50 0.08 -- 111.50 125.00-150.00 60 42 \w 141.00 170.00 0.50 0.08 -- 111.50 125.00-150.00 58 43 \w 27.00 120.00 0.50 0.05 -- 48.14 77.00 -60.00 186 44 \w 38.00 122.00 0.50 0.05 -- 48.14 34.00-134.00 168 45 \w 38.00 122.00 0.50 0.05 -- 48.14 34.00-134.00 168 46 \w -27.00 26.00 0.50 0.05 -- -48.14 19.00 30.00 106 47 \w -39.00 26.00 0.50 0.05 -- -48.14 34.00-134.00 130 48 \w -51.00 -18.00 0.50 0.08 -- -90.00 45.00 30.00 66 49 \w -71.00 -18.00 0.50 0.08 -- -90.00 61.00 60.00 106 50 \w -122.00 -37.00 0.50 0.05 -- -48.14 -34.00 67.00 170 51 \w -122.00 -37.00 0.50 0.05 -- -48.14 -34.00 67.00 170 52 \w -120.00 -37.00 0.50 0.05 -- -48.14 -38.00 0.00 166 53 \w -108.00 -74.00 0.50 0.08 -- -90.00 -68.00 -86.31 68 54 \w -161.00 -68.00 0.50 0.08 -- -90.00 -77.00 -60.00 186 55 \w -161.00 -68.00 0.50 0.08 -- -90.00 -77.00 -30.00 186 56 \w -161.00 -68.00 0.50 0.08 -- -90.00 -77.00 0.00 186 57 \w -161.00 -68.00 0.50 0.08 -- -90.00 -77.00 30.00 186 58 \w -163.00 -79.00 0.50 0.08 -- -90.00 -34.00 67.00 168 59 \w -161.00 -73.00 0.50 0.08 -- -90.00 -65.00 -26.23 176 60 \w -161.00 -73.00 0.50 0.08 -- -90.00 -65.00 -37.68 176 61 \w -161.00 -74.00 0.50 0.08 -- -90.00 -62.00 -66.56 174 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_unetI/netI 0.0188 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 9091 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.527 _diffrn_reflns_theta_min 4.955 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.387 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.662 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.812 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 224 _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.168 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.060 _refine_ls_abs_structure_details ; Flack x determined using 758 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.00(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 145 _refine_ls_number_reflns 1752 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0282 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0957P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0713 _refine_ls_wR_factor_ref 0.0714 _reflns_Friedel_coverage 0.793 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.980 _reflns_number_gt 1741 _reflns_number_total 1752 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01068j2.cif _cod_data_source_block 1k_z475101 _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7249667 _publ_contact_name 'Aida I. Samigullina' _publ_contact_email s_aida_88@mail.ru _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.689 _shelx_estimated_absorpt_t_max 0.909 _shelx_res_file ; TITL z475101_g_a.res in P2(1) 1k_z475101.res created by SHELXL-2018/3 at 16:22:37 on 22-May-2024 REM Old TITL Z475101_g in P2(1) REM SHELXT solution in P2(1) REM R1 0.076, Rweak 0.024, Alpha 0.013, Orientation as input REM Flack x = -0.025 ( 0.085 ) from Parsons' quotients REM Formula found by SHELXT: C12 N O3 CELL 1.54184 8.14289 5.60083 9.26194 90 105.499 90 ZERR 2 0.0001 0.00007 0.00011 0 0.0013 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H F N O UNIT 16 6 2 8 6 L.S. 11 PLAN 5 SIZE 0.07 0.1 0.29 TEMP -173 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.039800 0.095700 FVAR 1.13735 F8 3 0.973346 0.042438 0.891271 11.00000 0.02994 0.02718 = 0.02767 0.00855 0.00898 0.01182 O1 5 0.400783 0.438783 0.932147 11.00000 0.02426 0.02914 = 0.02119 0.00508 0.01067 0.00024 O2 5 0.287463 0.779551 0.802545 11.00000 0.01752 0.02858 = 0.02139 0.00037 0.00826 0.00475 O5 5 0.774309 0.939612 0.494129 11.00000 0.02423 0.02612 = 0.02231 0.00449 0.01101 -0.00256 N1 4 0.417683 0.593189 0.842526 11.00000 0.01683 0.02380 = 0.01712 -0.00146 0.00589 0.00151 N3 4 0.330100 0.934785 0.702620 11.00000 0.02093 0.02515 = 0.02077 0.00050 0.00626 0.00217 N4 4 0.554885 0.957978 0.587934 11.00000 0.01865 0.02028 = 0.01840 0.00014 0.00463 0.00159 N5 4 0.694581 0.851993 0.579973 11.00000 0.01741 0.01839 = 0.01690 0.00005 0.00534 -0.00146 C3A 1 0.473087 0.849410 0.682710 11.00000 0.01682 0.01854 = 0.01661 -0.00130 0.00327 0.00089 C5A 1 0.767256 0.639751 0.663584 11.00000 0.01773 0.01766 = 0.01418 -0.00060 0.00351 -0.00020 C6 1 0.919452 0.550733 0.644384 11.00000 0.01797 0.02330 = 0.01631 -0.00116 0.00564 -0.00282 AFIX 43 H6 2 0.974433 0.627528 0.578596 11.00000 -1.20000 AFIX 0 C7 1 0.989415 0.348480 0.722704 11.00000 0.01707 0.02594 = 0.01920 -0.00385 0.00518 0.00275 AFIX 43 H7 2 1.093335 0.284035 0.711754 11.00000 -1.20000 AFIX 0 C8 1 0.905032 0.241324 0.817622 11.00000 0.02156 0.01941 = 0.01515 0.00081 0.00245 0.00336 C9 1 0.754109 0.324148 0.838858 11.00000 0.01928 0.02234 = 0.01423 -0.00091 0.00480 0.00068 AFIX 43 H9 2 0.699854 0.245141 0.904376 11.00000 -1.20000 AFIX 0 C9A 1 0.684139 0.528126 0.760597 11.00000 0.01572 0.01920 = 0.01295 -0.00259 0.00401 -0.00098 C9B 1 0.529639 0.642998 0.766981 11.00000 0.01606 0.02135 = 0.01458 -0.00217 0.00434 -0.00069 HKLF 4 REM z475101_g_a.res in P2(1) REM wR2 = 0.0714, GooF = S = 1.082, Restrained GooF = 1.082 for all data REM R1 = 0.0282 for 1741 Fo > 4sig(Fo) and 0.0283 for all 1752 data REM 145 parameters refined using 1 restraints END WGHT 0.0398 0.0957 REM Highest difference peak 0.168, deepest hole -0.295, 1-sigma level 0.060 Q1 1 0.6648 0.5097 1.0011 11.00000 0.05 0.17 Q2 1 0.9606 0.5045 0.4189 11.00000 0.05 0.17 Q3 1 0.6225 0.1727 0.7972 11.00000 0.05 0.16 Q4 1 1.0622 0.9029 0.6443 11.00000 0.05 0.16 Q5 1 0.9424 0.9030 0.5969 11.00000 0.05 0.16 ; _shelx_res_checksum 46166 _shelx_hkl_file ; 0 -6 -3 29.73 1.99 0 -6 -4 8.29 0.91 0 -6 5 6.66 0.96 0 -6 5 4.14 0.50 0 -5 0 -0.27 0.30 0 -5 -1 20.80 2.94 0 -5 -1 22.04 2.90 0 -5 1 21.58 2.62 0 -5 -2 66.16 5.43 0 -5 -3 103.89 7.08 0 -5 -4 29.15 2.31 0 -5 -5 6.87 1.07 0 -5 5 8.57 1.46 0 -5 -6 3.17 0.63 0 -5 6 3.62 0.90 0 -5 7 11.97 1.36 0 -5 8 56.30 2.12 0 -4 0 62.55 4.58 0 -4 0 70.78 4.69 0 -4 1 189.81 8.04 0 -4 -1 192.39 8.84 0 -4 1 192.99 7.54 0 -4 2 238.38 8.96 0 -4 -2 252.94 10.94 0 -4 -3 162.93 8.89 0 -4 3 154.54 6.75 0 -4 3 137.20 7.98 0 -4 -4 116.47 4.91 0 -4 -4 121.96 7.90 0 -4 4 124.12 8.04 0 -4 -5 64.06 5.60 0 -4 5 64.37 6.09 0 -4 -5 57.24 3.35 0 -4 -6 11.25 1.49 0 -4 7 54.13 3.04 0 -4 7 47.48 3.60 0 -4 8 10.53 1.12 0 -4 8 9.07 0.98 0 -4 8 10.24 1.39 0 -4 9 17.64 1.23 0 -4 9 17.92 1.33 0 -3 0 0.65 0.45 0 -3 1 449.19 12.52 0 -3 1 467.17 12.82 0 -3 1 473.99 12.39 0 -3 2 523.66 15.45 0 -3 2 536.14 13.89 0 -3 2 521.65 12.60 0 -3 3 74.24 5.23 0 -3 3 68.74 3.81 0 -3 -4 64.84 3.33 0 -3 4 62.45 5.39 0 -3 4 71.07 4.06 0 -3 5 136.18 8.81 0 -3 -5 136.28 5.41 0 -3 5 133.28 6.26 0 -3 -6 100.31 6.71 0 -3 -6 88.34 4.43 0 -3 6 77.81 4.02 0 -3 6 91.16 7.53 0 -3 -7 34.01 3.67 0 -3 7 34.69 2.65 0 -3 7 34.37 4.71 0 -3 -7 36.58 2.76 0 -3 8 91.65 4.59 0 -3 -8 91.04 4.36 0 -3 8 94.49 5.03 0 -3 8 83.03 4.10 0 -3 9 16.81 1.68 0 -3 9 15.13 1.53 0 -3 9 14.96 1.59 0 -3 9 14.04 1.51 0 -3 10 15.10 1.20 0 -2 0 1277.67 25.81 0 -2 1 450.90 11.42 0 -2 1 436.42 10.53 0 -2 1 435.91 10.96 0 -2 2 784.76 17.13 0 -2 -2 757.48 16.54 0 -2 2 764.12 16.96 0 -2 2 754.23 16.89 0 -2 2 779.26 18.84 0 -2 -2 745.27 16.49 0 -2 2 764.16 15.82 0 -2 3 94.99 4.65 0 -2 3 86.37 5.18 0 -2 -3 100.36 4.41 0 -2 3 98.34 4.03 0 -2 3 100.97 4.74 0 -2 -3 97.83 4.35 0 -2 -4 143.91 6.46 0 -2 4 132.83 5.43 0 -2 -4 143.46 6.51 0 -2 4 145.37 6.92 0 -2 4 151.61 7.02 0 -2 4 151.21 7.78 0 -2 -4 168.47 5.16 0 -2 4 149.94 5.67 0 -2 -4 153.29 4.88 0 -2 -5 473.60 11.75 0 -2 5 472.89 13.47 0 -2 5 466.51 15.85 0 -2 -5 468.85 15.17 0 -2 -5 494.04 11.82 0 -2 -5 456.46 15.02 0 -2 5 502.19 16.29 0 -2 -5 510.02 12.47 0 -2 5 469.70 13.51 0 -2 5 461.49 16.80 0 -2 6 132.85 8.75 0 -2 -6 123.83 7.45 0 -2 -6 143.41 6.49 0 -2 6 134.73 6.62 0 -2 6 137.09 5.50 0 -2 -6 142.39 7.93 0 -2 -6 142.67 6.46 0 -2 -6 140.46 5.25 0 -2 -6 140.26 5.05 0 -2 -6 139.67 5.52 0 -2 6 135.24 6.61 0 -2 -7 88.37 5.69 0 -2 7 101.77 4.91 0 -2 -7 107.63 5.86 0 -2 7 94.80 4.74 0 -2 -7 108.34 5.88 0 -2 7 106.33 6.02 0 -2 -7 104.59 4.99 0 -2 -8 277.77 10.18 0 -2 8 257.72 9.30 0 -2 8 278.37 10.54 0 -2 8 265.38 8.85 0 -2 -8 271.12 9.16 0 -2 -8 255.84 9.85 0 -2 8 265.73 9.39 0 -2 8 270.58 13.59 0 -2 8 265.13 8.89 0 -2 9 150.15 6.22 0 -2 -9 131.70 6.14 0 -2 9 141.71 6.07 0 -2 -9 146.93 6.40 0 -2 9 129.07 6.30 0 -2 -10 99.39 4.11 0 -2 10 103.26 4.39 0 -2 -10 99.05 4.09 0 -1 0 0.03 0.10 0 -1 1 991.21 20.04 0 -1 1 944.65 18.69 0 -1 1 964.63 19.21 0 -1 -1 948.36 18.96 0 -1 -1 952.98 18.98 0 -1 1 948.66 19.17 0 -1 1 950.58 19.18 0 -1 2 1440.14 29.28 0 -1 -2 1446.53 28.84 0 -1 2 1380.90 26.79 0 -1 2 1417.15 29.22 0 -1 2 1463.80 28.06 0 -1 -2 1401.37 28.81 0 -1 3 379.07 11.35 0 -1 -3 378.74 10.66 0 -1 -3 382.28 10.62 0 -1 3 388.54 9.47 0 -1 3 385.16 11.13 0 -1 3 384.95 11.18 0 -1 4 87.58 5.13 0 -1 -4 80.78 4.58 0 -1 4 80.01 4.90 0 -1 -4 81.90 3.20 0 -1 4 79.28 3.75 0 -1 4 81.67 3.95 0 -1 -4 79.39 4.52 0 -1 5 6.84 1.70 0 -1 -5 6.15 1.41 0 -1 -5 5.48 1.34 0 -1 -5 8.57 1.05 0 -1 -5 5.12 0.74 0 -1 5 7.39 1.69 0 -1 5 6.15 1.17 0 -1 5 4.28 0.98 0 -1 5 4.81 1.39 0 -1 -5 6.10 0.86 0 -1 -6 286.05 10.05 0 -1 -6 297.78 10.16 0 -1 -6 306.16 12.31 0 -1 -6 299.72 8.79 0 -1 6 291.21 12.73 0 -1 -6 280.73 8.14 0 -1 -6 281.69 8.53 0 -1 -6 295.60 12.09 0 -1 6 290.48 10.45 0 -1 6 287.38 12.89 0 -1 6 297.51 12.97 0 -1 7 43.60 4.96 0 -1 -7 43.03 2.99 0 -1 -7 41.58 4.57 0 -1 -7 47.99 3.94 0 -1 7 47.87 5.41 0 -1 -7 44.77 3.79 0 -1 7 43.18 3.19 0 -1 -7 47.35 4.86 0 -1 7 45.81 4.03 0 -1 7 48.26 3.36 0 -1 -7 48.91 3.32 0 -1 7 49.69 3.49 0 -1 7 48.01 3.30 0 -1 7 48.25 5.37 0 -1 8 73.79 4.54 0 -1 -8 80.52 6.68 0 -1 -8 74.69 5.10 0 -1 -8 77.01 6.53 0 -1 8 62.54 3.80 0 -1 8 72.12 4.37 0 -1 8 70.13 5.20 0 -1 -8 63.36 4.74 0 -1 8 66.92 6.28 0 -1 8 72.66 4.55 0 -1 9 266.93 10.65 0 -1 -9 281.26 10.47 0 -1 -9 292.22 10.60 0 -1 9 283.59 9.87 0 -1 9 272.19 9.78 0 -1 9 281.21 9.38 0 -1 -10 249.94 8.55 0 -1 10 243.67 8.22 0 -1 10 225.28 8.48 0 -1 -10 246.04 8.53 0 -1 -11 125.42 4.18 0 -1 -11 126.05 4.16 0 -1 11 125.28 4.24 0 -1 11 117.80 4.11 0 0 1 123.23 3.57 0 0 1 132.78 3.15 0 0 1 126.75 3.60 0 0 2 1909.99 39.50 0 0 2 1911.42 39.50 0 0 3 463.11 10.99 0 0 3 463.46 12.52 0 0 -3 430.81 11.82 0 0 -3 445.88 11.95 0 0 3 443.49 12.39 0 0 4 87.56 5.22 0 0 4 88.69 4.69 0 0 4 84.69 5.10 0 0 -4 90.65 4.84 0 0 -4 94.96 4.91 0 0 -5 49.14 2.73 0 0 -5 53.70 2.82 0 0 -5 54.21 4.19 0 0 5 43.32 3.21 0 0 5 54.91 4.55 0 0 5 48.55 3.96 0 0 5 51.38 4.46 0 0 -5 46.59 2.49 0 0 -5 55.98 4.30 0 0 -6 7.06 1.73 0 0 -6 7.13 1.07 0 0 6 8.55 1.63 0 0 -6 6.67 1.12 0 0 6 6.66 1.81 0 0 6 8.81 2.10 0 0 -6 5.49 1.50 0 0 6 4.97 0.84 0 0 6 8.63 1.83 0 0 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7 39.40 3.80 1 3 7 40.36 3.62 -1 3 -7 44.61 3.34 -1 3 -8 24.31 2.16 -1 3 -8 24.53 2.60 -1 3 -9 22.07 2.00 1 3 9 21.07 1.78 -1 4 9 44.65 2.50 -1 4 9 49.55 2.78 1 4 -9 45.96 2.19 -1 4 8 17.14 2.06 1 4 -8 14.26 1.62 1 4 -8 10.55 1.45 1 4 -8 14.41 1.76 -1 4 8 13.47 1.61 -1 4 7 23.18 2.53 1 4 -7 25.03 2.69 1 4 -6 229.40 9.57 1 4 -6 220.43 7.82 1 4 -6 251.98 9.86 -1 4 6 233.50 9.57 1 4 -5 2.97 0.93 1 4 -5 3.13 0.75 1 4 -5 1.20 0.76 1 4 -5 3.17 0.72 -1 4 5 3.63 1.12 1 4 -5 2.70 0.99 1 4 -5 3.85 1.13 1 4 -4 16.53 1.77 1 4 -4 16.20 2.22 1 4 -4 12.63 2.02 -1 4 4 20.88 2.68 1 4 -4 15.21 1.89 -1 4 4 14.75 2.20 1 4 -4 12.55 1.97 1 4 -4 17.02 2.23 1 4 -4 11.39 1.84 1 4 -4 18.16 1.93 1 4 -3 173.92 7.39 1 4 -3 160.98 6.38 1 4 -3 160.44 7.48 1 4 -3 176.48 7.47 -1 4 3 165.19 7.33 1 4 -3 163.19 7.73 -1 4 3 167.73 7.79 -1 4 3 182.45 7.78 1 4 -3 178.55 7.13 -1 4 2 3.91 1.06 -1 4 2 6.10 1.23 -1 4 2 5.57 1.18 -1 4 2 3.65 0.99 1 4 -2 5.35 1.17 -1 4 2 4.39 0.86 1 4 -2 6.36 1.26 1 4 -2 4.12 1.11 1 4 -2 5.58 1.13 -1 4 2 5.34 1.08 1 4 -2 5.63 1.13 -1 4 2 5.46 1.24 1 4 -2 5.35 1.25 -1 4 1 94.05 4.76 -1 4 1 95.29 4.68 -1 4 1 95.42 5.13 1 4 -1 97.45 5.09 -1 4 1 88.80 4.44 -1 4 1 100.06 5.11 1 4 -1 99.92 4.96 -1 4 1 96.14 5.11 1 4 -1 93.51 5.07 1 4 -1 105.00 5.38 1 4 -1 94.96 5.00 1 4 -1 94.46 4.94 1 4 0 337.07 10.88 1 4 0 321.64 10.68 1 4 0 333.39 10.95 -1 4 0 321.51 9.84 -1 4 0 336.79 10.14 -1 4 0 323.53 9.77 -1 4 0 346.74 10.64 -1 4 0 329.89 10.61 1 4 0 318.61 10.79 -1 4 0 333.70 11.09 1 4 0 323.75 10.08 1 4 0 321.48 10.43 1 4 0 332.97 10.95 -1 4 0 329.64 10.32 -1 4 0 331.26 10.34 -1 4 0 333.30 10.50 1 4 1 56.64 4.06 -1 4 -1 50.60 3.30 -1 4 -1 59.00 3.93 -1 4 -1 57.33 3.74 1 4 1 53.65 3.89 -1 4 -1 53.22 2.98 -1 4 -1 59.51 3.83 -1 4 -1 58.60 3.93 1 4 1 57.46 4.08 -1 4 -1 57.62 3.46 1 4 1 51.71 3.82 -1 4 -2 113.67 5.64 -1 4 -2 117.50 5.85 -1 4 -2 122.41 6.05 -1 4 -2 126.44 5.10 -1 4 -2 113.84 5.19 -1 4 -2 121.26 5.16 1 4 2 116.89 6.21 -1 4 -2 123.16 5.77 1 4 2 124.21 6.33 1 4 2 120.91 6.25 -1 4 -2 122.79 5.54 -1 4 -3 19.96 1.97 1 4 3 20.73 2.60 1 4 3 22.67 2.66 -1 4 -3 20.29 2.48 -1 4 -3 15.88 1.97 -1 4 -3 20.13 2.02 -1 4 -3 21.32 2.35 -1 4 -3 16.49 1.64 -1 4 -4 129.63 5.36 -1 4 -4 147.16 7.32 -1 4 -4 133.04 5.79 1 4 4 123.19 6.83 -1 4 -4 135.17 5.92 1 4 4 138.38 7.10 -1 4 -4 127.16 6.11 -1 4 -5 78.79 5.33 1 4 5 70.76 5.06 1 4 5 69.84 4.90 -1 4 -5 72.34 3.68 1 4 6 87.77 5.41 1 4 6 79.01 4.89 -1 4 -6 83.42 4.83 -1 4 -6 76.13 5.15 -1 4 -7 3.36 0.84 1 4 7 2.22 0.81 1 4 8 5.75 1.06 -1 4 -8 5.07 0.83 1 4 8 4.83 0.90 1 4 9 2.32 0.43 1 5 -8 75.05 2.84 -1 5 7 45.21 2.43 1 5 -7 49.04 2.98 -1 5 6 6.41 1.22 1 5 -6 5.30 0.88 1 5 -6 6.87 1.27 -1 5 6 6.66 1.21 1 5 -6 6.62 1.19 -1 5 5 76.18 5.00 1 5 -5 71.88 4.00 1 5 -5 65.96 3.21 1 5 -5 64.56 4.01 -1 5 5 67.12 4.32 1 5 -5 67.09 4.42 -1 5 5 67.94 4.30 -1 5 5 66.79 4.25 -1 5 4 31.52 2.95 1 5 -4 29.10 2.75 1 5 -4 24.75 2.52 -1 5 4 26.07 2.75 1 5 -4 23.60 2.16 1 5 -4 27.75 2.65 1 5 -4 24.28 2.08 -1 5 4 27.09 2.97 -1 5 4 24.62 2.65 1 5 -3 99.75 5.55 1 5 -3 92.46 5.09 -1 5 3 95.37 5.45 -1 5 3 98.49 4.75 1 5 -3 101.70 5.16 -1 5 3 93.69 5.36 -1 5 3 93.23 5.67 -1 5 3 99.00 5.37 1 5 -3 88.56 5.32 1 5 -3 90.98 4.95 -1 5 3 92.64 4.72 1 5 -3 95.48 4.63 -1 5 2 200.12 8.19 -1 5 2 190.34 7.27 1 5 -2 191.82 8.10 -1 5 2 187.05 7.63 1 5 -2 187.95 8.02 -1 5 2 196.25 8.37 1 5 -2 192.59 7.38 1 5 -2 188.45 7.94 1 5 -2 194.97 7.66 -1 5 2 199.43 7.66 1 5 -2 201.99 8.05 -1 5 2 194.93 8.09 1 5 -1 4.20 1.09 -1 5 1 2.84 0.90 1 5 -1 1.81 0.75 1 5 -1 3.29 0.94 -1 5 1 3.66 0.96 -1 5 1 3.23 0.85 1 5 -1 3.26 1.01 1 5 -1 3.26 0.94 -1 5 1 2.96 0.74 -1 5 1 3.18 0.97 -1 5 1 2.63 0.75 -1 5 0 47.73 3.48 -1 5 0 50.89 3.23 -1 5 0 52.41 3.70 1 5 0 51.91 3.81 1 5 0 50.41 3.82 1 5 0 52.51 3.84 1 5 0 50.27 3.84 1 5 0 50.55 3.85 -1 5 0 52.97 3.54 -1 5 -1 27.46 2.61 1 5 1 26.19 2.49 -1 5 -1 26.98 2.48 1 5 1 28.73 2.94 1 5 1 26.19 2.75 1 5 1 25.84 2.83 -1 5 -1 22.71 2.38 -1 5 -2 2.18 0.80 1 5 2 1.13 0.67 1 5 2 1.13 0.72 -1 5 -2 1.77 0.62 1 5 2 1.81 0.76 -1 5 -2 0.65 0.45 -1 5 -2 0.54 0.40 -1 5 -3 127.92 5.48 1 5 3 119.87 6.30 1 5 3 124.33 6.60 -1 5 -3 133.12 5.95 -1 5 -3 129.94 6.46 -1 5 -3 140.02 6.01 1 5 3 129.10 6.71 1 5 4 133.81 6.39 -1 5 -4 146.25 6.19 -1 5 -4 137.64 5.36 1 5 4 134.47 6.83 -1 5 -4 139.63 6.72 1 5 4 147.38 7.03 -1 5 -5 12.11 1.27 -1 5 -5 9.22 1.40 1 5 5 12.52 1.83 -1 5 -5 13.16 1.92 1 5 6 9.95 1.51 -1 5 -6 11.13 1.52 1 5 6 10.51 1.46 -1 5 -6 13.02 1.47 1 5 6 10.66 1.17 1 5 7 5.76 0.83 1 5 7 4.58 0.80 -1 6 6 10.14 0.95 -1 6 6 11.09 0.93 -1 6 5 28.18 2.04 -1 6 5 28.71 2.04 1 6 -4 42.85 2.21 -1 6 4 45.66 2.92 1 6 -4 46.62 2.67 -1 6 3 7.15 1.22 1 6 -3 7.29 1.05 1 6 -3 6.41 0.95 -1 6 2 3.89 0.93 1 6 -2 4.67 0.94 -1 6 2 5.00 0.87 1 6 -2 3.81 0.88 1 6 -2 5.13 1.03 1 6 -1 181.33 6.48 1 6 -1 183.04 6.95 1 6 -1 183.59 6.77 -1 6 1 184.83 6.44 1 6 -1 181.86 6.57 -1 6 1 178.58 6.80 -1 6 0 129.99 5.29 1 6 0 126.93 5.16 1 6 0 129.31 5.29 -1 6 0 141.72 5.45 1 6 1 29.64 2.42 1 6 1 31.89 2.53 1 6 1 31.54 2.62 -1 6 -2 11.42 1.33 1 6 2 11.38 1.46 1 6 2 11.03 1.45 1 6 2 11.74 1.52 1 6 2 14.47 1.64 1 6 3 2.02 0.63 1 6 3 2.41 0.67 -1 6 -3 1.95 0.56 1 6 4 2.64 0.60 -1 6 -4 2.21 0.48 1 6 4 3.41 0.75 1 6 5 20.80 1.52 1 6 5 18.40 1.37 1 7 -2 3.28 0.39 1 7 -1 1.91 0.36 1 7 -1 1.35 0.29 1 7 0 14.68 1.00 1 7 0 15.94 1.00 -1 7 0 15.51 0.92 -1 7 -1 9.40 0.70 1 7 1 7.80 0.68 -2 -6 6 82.80 2.67 -2 -6 5 167.95 5.36 -2 -6 5 188.93 5.82 -2 -6 4 114.94 4.58 -2 -6 3 10.01 1.29 -2 -6 3 12.36 1.56 -2 -6 2 41.77 2.57 -2 -6 2 46.15 2.95 -2 -6 1 99.63 4.56 -2 -6 1 85.16 3.96 -2 -6 0 41.41 2.60 -2 -6 0 37.92 2.68 -2 -6 -1 16.62 1.56 -2 -6 -2 0.89 0.46 -2 -6 -2 0.58 0.34 -2 -6 -3 8.77 1.06 -2 -6 -4 16.92 1.09 -2 -5 8 21.52 1.27 -2 -5 8 17.30 1.06 -2 -5 7 9.69 1.20 -2 -5 7 8.69 1.13 -2 -5 7 9.23 0.97 -2 -5 7 9.78 1.13 -2 -5 6 22.98 1.86 -2 -5 6 24.97 2.19 -2 -5 5 19.39 2.02 -2 -5 4 6.20 1.14 -2 -5 3 53.54 4.34 2 -5 -3 63.80 5.67 2 -5 -2 226.40 10.72 -2 -5 2 232.45 10.04 -2 -5 1 0.88 0.66 -2 -5 1 1.22 0.57 -2 -5 1 1.37 0.68 -2 -5 0 46.96 4.52 -2 -5 0 40.89 3.07 -2 -5 0 39.63 3.77 -2 -5 -1 239.19 8.49 -2 -5 -1 251.15 10.71 -2 -5 -1 229.40 8.22 -2 -5 -1 253.46 11.53 -2 -5 -2 248.98 11.61 -2 -5 -2 222.38 7.63 -2 -5 -2 223.59 7.42 -2 -5 -2 256.73 10.83 -2 -5 -3 58.59 3.59 -2 -5 -3 62.57 3.81 -2 -5 -4 11.27 1.36 -2 -5 -4 10.13 1.39 -2 -5 -5 1.31 0.51 -2 -5 -5 1.03 0.39 -2 -5 -5 1.18 0.48 2 -5 6 5.50 0.98 -2 -5 -6 6.22 0.84 -2 -5 -7 7.91 0.74 -2 -4 9 21.99 1.59 -2 -4 9 21.38 1.60 -2 -4 9 20.03 1.49 -2 -4 8 23.60 1.95 -2 -4 8 24.10 1.92 -2 -4 8 25.36 2.27 -2 -4 7 26.15 2.46 -2 -4 7 26.92 2.29 -2 -4 7 28.88 2.74 -2 -4 6 97.55 5.38 -2 -4 6 89.36 4.14 -2 -4 5 847.35 21.40 -2 -4 5 794.45 22.25 -2 -4 5 869.58 26.25 -2 -4 4 339.07 11.01 -2 -4 4 340.93 12.21 -2 -4 4 338.26 13.93 -2 -4 3 68.57 5.28 -2 -4 3 66.57 4.78 -2 -4 3 62.43 3.78 -2 -4 2 198.33 8.93 -2 -4 2 207.59 8.08 -2 -4 1 15.29 2.32 -2 -4 1 11.05 1.82 -2 -4 0 29.07 3.14 -2 -4 0 33.25 3.64 -2 -4 0 35.48 2.52 -2 -4 -1 49.09 3.12 -2 -4 -1 43.04 3.99 -2 -4 -2 74.45 4.10 -2 -4 -2 84.27 4.27 -2 -4 -2 81.32 5.81 -2 -4 -3 6.63 1.05 -2 -4 -3 6.85 1.10 -2 -4 -4 100.00 4.97 -2 -4 -4 102.13 6.68 -2 -4 -4 100.10 5.07 -2 -4 -5 82.19 4.24 -2 -4 -5 89.23 4.84 -2 -4 -5 73.19 4.01 -2 -4 -5 75.81 4.23 -2 -4 -6 36.54 2.48 -2 -4 -6 32.78 2.36 -2 -4 -6 36.05 2.80 -2 -4 -6 37.20 2.72 2 -4 7 4.01 0.93 -2 -4 -7 3.71 0.79 -2 -4 -7 4.13 0.77 -2 -4 -8 22.30 1.58 2 -4 8 20.18 1.36 -2 -3 10 5.81 0.86 -2 -3 10 6.38 0.75 -2 -3 9 21.67 2.06 -2 -3 9 21.82 2.00 -2 -3 9 22.03 1.93 -2 -3 9 23.33 2.02 -2 -3 9 20.18 2.01 -2 -3 8 2.47 0.83 -2 -3 8 1.53 0.69 -2 -3 8 2.01 0.74 -2 -3 7 445.80 18.24 -2 -3 7 442.88 12.80 -2 -3 7 449.73 15.14 -2 -3 6 84.02 7.03 -2 -3 6 80.16 4.93 -2 -3 6 80.71 5.34 -2 -3 6 69.36 3.78 -2 -3 5 395.78 13.11 -2 -3 5 414.62 16.10 -2 -3 5 402.91 12.54 -2 -3 4 503.49 17.16 -2 -3 4 492.73 14.76 -2 -3 4 508.85 13.92 -2 -3 3 32.32 2.89 -2 -3 3 33.58 3.42 -2 -3 3 32.01 2.43 -2 -3 3 31.17 2.42 -2 -3 2 84.62 3.86 -2 -3 2 96.34 5.41 -2 -3 2 90.42 4.46 -2 -3 2 86.04 4.89 -2 -3 1 212.20 7.94 -2 -3 1 212.92 8.44 -2 -3 1 224.75 8.06 2 -3 0 9.06 1.11 -2 -3 0 9.78 1.55 2 -3 1 72.04 4.56 -2 -3 -1 65.74 3.30 -2 -3 -1 66.72 4.44 -2 -3 -2 144.30 5.36 2 -3 2 147.94 7.72 -2 -3 -2 143.22 5.36 -2 -3 -2 128.15 4.87 2 -3 3 49.00 4.76 -2 -3 -3 46.63 2.79 -2 -3 -3 47.08 4.08 -2 -3 -3 51.01 2.89 2 -3 4 394.24 16.22 -2 -3 -4 376.35 11.12 -2 -3 -4 388.49 13.67 -2 -3 -4 376.46 11.16 2 -3 5 176.12 10.81 -2 -3 -5 170.39 6.57 -2 -3 -5 165.49 6.71 -2 -3 -5 167.67 6.65 -2 -3 -5 170.09 8.41 -2 -3 -6 538.77 13.94 -2 -3 -6 523.83 14.09 -2 -3 -6 517.88 14.23 2 -3 6 530.12 20.74 -2 -3 -6 487.07 15.69 -2 -3 -7 154.35 5.96 -2 -3 -7 150.22 5.76 2 -3 7 146.74 5.85 -2 -3 -7 155.06 6.25 2 -3 8 15.47 1.49 2 -3 8 16.93 1.69 -2 -3 -8 16.98 1.72 2 -3 9 7.91 0.89 -2 -3 -9 8.78 0.92 -2 -3 -9 8.17 0.92 -2 -2 11 15.63 1.26 2 -2 -10 8.97 1.27 -2 -2 10 8.90 1.32 -2 -2 10 8.97 1.27 -2 -2 10 10.30 1.33 2 -2 -10 10.23 1.35 -2 -2 10 8.36 1.18 -2 -2 10 8.58 1.29 -2 -2 9 34.39 2.90 2 -2 -9 31.05 2.89 -2 -2 9 32.03 2.73 -2 -2 9 37.44 2.97 -2 -2 9 29.61 2.51 -2 -2 9 26.96 2.48 -2 -2 9 34.86 3.11 -2 -2 9 31.91 2.69 2 -2 -9 34.97 3.04 2 -2 -8 114.11 6.15 -2 -2 8 113.37 7.11 -2 -2 8 112.54 8.35 -2 -2 8 117.76 5.66 -2 -2 8 120.00 5.96 -2 -2 8 115.67 5.70 -2 -2 8 112.79 7.78 2 -2 -8 122.49 7.94 2 -2 -8 118.46 6.25 2 -2 -8 113.40 7.61 -2 -2 8 114.08 6.25 -2 -2 7 3.16 0.99 -2 -2 7 3.11 0.91 -2 -2 7 3.07 0.82 -2 -2 7 2.44 0.86 -2 -2 7 2.81 1.18 2 -2 -7 3.12 1.29 -2 -2 7 3.01 1.11 -2 -2 7 2.13 0.76 2 -2 -7 1.72 0.94 -2 -2 6 110.58 6.21 -2 -2 6 117.03 5.78 -2 -2 6 113.71 4.81 2 -2 -6 124.39 7.30 2 -2 -6 110.58 6.88 -2 -2 6 113.18 7.06 2 -2 -5 102.59 5.94 -2 -2 5 101.10 6.75 -2 -2 5 96.10 4.74 -2 -2 5 98.18 4.85 -2 -2 5 98.76 5.84 2 -2 -5 88.82 5.53 -2 -2 5 90.63 5.08 -2 -2 4 314.39 9.54 -2 -2 4 343.63 12.32 2 -2 -4 328.91 10.81 -2 -2 4 318.69 10.65 -2 -2 4 329.16 10.12 2 -2 -4 326.87 10.77 -2 -2 4 317.81 8.97 -2 -2 4 325.34 9.29 -2 -2 3 422.01 10.83 -2 -2 3 416.25 13.21 2 -2 -3 422.43 11.82 -2 -2 3 439.60 11.83 2 -2 -3 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255.16 10.25 -7 1 2 281.77 10.40 -7 1 2 280.31 10.15 -7 1 2 249.67 8.82 -7 1 2 262.11 10.61 -7 1 2 259.62 9.61 -7 1 2 252.83 9.50 -7 1 2 263.43 9.13 -7 1 1 9.53 1.58 -7 1 1 10.69 1.77 -7 1 1 8.09 1.66 7 1 -1 7.81 2.25 7 1 -1 7.32 2.12 -7 1 1 8.79 1.46 -7 1 1 7.46 1.34 -7 1 1 8.22 1.50 -7 1 0 34.55 3.34 -7 1 0 35.99 3.20 -7 1 0 32.63 3.24 7 1 0 29.95 4.34 7 1 0 36.87 4.84 -7 1 0 37.32 3.42 -7 1 0 30.52 3.13 -7 1 0 29.49 2.80 -7 1 0 31.28 4.15 -7 1 0 40.19 3.43 -7 1 -1 13.09 2.05 -7 1 -1 13.81 2.03 -7 1 -1 11.87 1.88 7 1 1 8.59 2.41 7 1 1 18.99 3.46 -7 1 -1 12.54 2.00 -7 1 -1 12.90 2.00 -7 1 -1 13.92 1.98 -7 1 -1 12.65 1.98 -7 1 -1 12.31 2.66 -7 1 -2 18.84 2.38 -7 1 -2 15.94 2.10 -7 1 -2 19.59 2.39 -7 1 -2 22.86 2.71 -7 1 -2 20.85 2.49 -7 1 -3 105.08 5.69 -7 1 -3 108.00 5.87 -7 1 -3 109.66 5.61 -7 1 -3 98.02 5.39 -7 1 -3 95.17 5.44 7 1 3 99.38 6.05 -7 1 -4 326.41 10.52 -7 1 -4 325.17 10.11 7 1 4 312.75 11.01 7 1 5 79.75 4.18 -7 1 -5 81.06 3.96 -7 1 -5 83.86 3.64 -7 1 -6 11.01 0.95 7 2 -9 0.10 0.25 -7 2 8 18.99 2.15 -7 2 7 27.02 2.64 -7 2 6 16.25 1.87 -7 2 6 20.04 2.29 -7 2 6 19.05 2.26 -7 2 6 22.28 2.73 -7 2 6 15.62 2.35 7 2 -6 19.29 2.55 -7 2 5 94.90 5.53 -7 2 5 103.66 5.44 -7 2 4 63.98 4.13 -7 2 4 64.55 4.46 -7 2 4 66.11 4.69 7 2 -4 65.18 5.59 7 2 -4 63.83 4.82 7 2 -4 70.96 6.15 7 2 -4 60.09 4.67 7 2 -4 65.98 5.97 -7 2 3 319.85 11.18 -7 2 3 315.55 10.84 -7 2 3 315.01 11.07 7 2 -3 323.43 12.07 7 2 -3 305.20 13.94 -7 2 3 309.02 11.93 7 2 -3 307.55 14.14 -7 2 2 218.68 9.13 -7 2 2 213.90 9.36 7 2 -2 215.83 11.45 -7 2 2 228.98 9.21 7 2 -2 217.60 11.49 -7 2 1 259.97 9.49 -7 2 1 264.39 10.30 7 2 -1 254.06 12.65 7 2 -1 266.09 12.85 7 2 -1 264.20 10.63 -7 2 1 272.58 10.51 -7 2 1 258.06 9.61 -7 2 0 12.80 1.94 -7 2 0 15.71 2.12 7 2 0 16.82 2.37 -7 2 0 14.07 2.11 -7 2 0 15.63 2.16 -7 2 0 17.45 2.42 -7 2 -1 19.08 2.59 -7 2 -1 19.41 2.42 7 2 1 18.58 2.38 -7 2 -1 22.07 2.63 -7 2 -1 16.66 2.27 -7 2 -2 66.28 4.71 -7 2 -2 66.92 4.57 -7 2 -2 62.98 4.43 7 2 2 66.94 4.02 -7 2 -3 24.31 2.47 7 2 3 17.23 1.88 -7 2 -4 0.76 0.45 -7 2 -4 1.13 0.52 7 2 4 0.45 0.34 -7 2 -5 4.45 0.74 7 2 5 4.52 0.63 -7 2 -5 5.08 0.84 7 3 -9 3.43 0.49 7 3 -8 4.22 0.86 -7 3 7 43.03 3.15 7 3 -7 39.41 2.63 -7 3 6 3.66 0.87 -7 3 6 2.71 0.87 -7 3 5 64.62 4.13 -7 3 5 61.10 4.29 7 3 -5 61.31 4.31 -7 3 4 59.13 4.20 -7 3 4 63.73 4.32 -7 3 4 56.47 4.27 -7 3 4 58.64 3.72 7 3 -4 55.76 4.17 -7 3 3 33.86 3.25 -7 3 3 30.91 3.13 7 3 -3 30.04 2.97 -7 3 3 35.58 3.12 -7 3 2 1.33 0.75 7 3 -2 -0.25 0.50 -7 3 2 0.66 0.55 -7 3 2 0.74 0.51 7 3 -1 14.54 2.17 -7 3 1 15.60 2.08 -7 3 1 13.64 1.94 -7 3 1 10.52 1.84 -7 3 0 62.01 4.50 7 3 0 52.60 4.02 7 3 0 54.40 3.39 -7 3 0 60.30 4.20 -7 3 -1 79.18 5.04 7 3 1 70.78 3.95 -7 3 -1 73.97 4.66 -7 3 -2 20.39 2.15 7 3 2 18.06 1.86 -7 3 -2 21.68 2.34 -7 3 -3 5.90 1.12 -7 3 -3 4.48 0.93 -7 3 -3 4.17 0.95 7 3 3 3.70 0.77 -7 3 -4 9.80 1.11 7 3 4 8.00 0.87 -7 3 -4 10.16 1.19 7 4 -7 19.91 1.23 7 4 -6 10.38 1.29 7 4 -5 13.52 1.67 -7 4 5 9.62 1.31 -7 4 4 87.20 4.54 -7 4 3 132.70 5.94 7 4 -3 117.55 4.63 -7 4 2 14.48 1.82 -7 4 1 4.58 1.07 -7 4 0 40.60 3.10 -7 4 0 40.62 2.95 -7 4 0 45.23 3.26 -7 4 -1 2.61 0.74 -7 4 -1 3.12 0.78 -7 4 -2 4.97 0.91 -7 4 -2 3.51 0.77 -7 4 -3 6.20 0.79 7 5 -4 8.45 0.86 7 5 -4 7.50 0.83 -7 5 3 64.59 2.80 -7 5 2 19.29 1.43 7 5 -2 15.86 1.02 7 5 -1 40.59 1.85 7 5 0 10.95 0.86 -8 -4 5 5.07 0.69 -8 -4 4 6.89 0.78 -8 -4 3 23.47 1.63 -8 -4 2 46.79 2.45 -8 -4 2 40.58 2.14 -8 -4 1 3.30 0.64 -8 -4 1 4.74 0.73 -8 -4 0 19.01 1.31 -8 -4 0 18.20 1.31 -8 -4 -1 2.07 0.35 -8 -3 7 5.30 0.73 -8 -3 7 6.62 0.87 -8 -3 6 65.43 3.03 -8 -3 6 63.08 3.02 -8 -3 6 68.34 3.34 -8 -3 6 61.84 2.98 -8 -3 5 4.51 0.90 -8 -3 4 10.79 1.61 -8 -3 4 11.76 1.42 -8 -3 4 8.75 1.26 -8 -3 4 10.68 1.27 -8 -3 3 80.61 4.58 -8 -3 3 82.51 4.06 -8 -3 3 81.02 4.16 -8 -3 3 86.26 4.07 -8 -3 3 75.47 3.82 -8 -3 2 7.67 1.38 -8 -3 2 7.35 1.13 -8 -3 2 6.80 1.04 -8 -3 2 5.76 1.00 -8 -3 2 5.50 1.08 -8 -3 2 5.99 1.00 -8 -3 2 4.81 0.89 -8 -3 2 5.22 0.98 -8 -3 1 80.75 4.49 -8 -3 1 69.85 3.50 -8 -3 1 70.73 3.56 -8 -3 1 72.75 3.77 -8 -3 1 75.25 3.69 -8 -3 1 72.21 3.75 -8 -3 0 33.00 2.42 -8 -3 0 32.92 2.35 -8 -3 0 32.30 2.30 -8 -3 0 32.05 2.35 -8 -3 -1 161.23 5.51 -8 -3 -1 155.23 5.66 -8 -3 -1 164.18 5.39 -8 -3 -1 155.53 5.46 -8 -3 -2 1.31 0.43 -8 -3 -3 13.53 1.01 -8 -2 8 34.03 2.18 -8 -2 8 30.18 1.99 -8 -2 7 12.53 1.43 -8 -2 7 14.77 1.54 -8 -2 7 13.96 1.61 -8 -2 7 13.73 1.53 -8 -2 6 2.88 0.73 -8 -2 6 2.78 0.77 -8 -2 6 3.12 0.76 -8 -2 6 2.09 0.72 -8 -2 5 55.34 4.01 -8 -2 5 55.01 3.42 -8 -2 5 54.15 3.42 -8 -2 5 59.10 3.69 -8 -2 4 33.47 3.18 -8 -2 4 37.76 2.78 -8 -2 4 34.76 2.84 -8 -2 4 37.20 2.87 -8 -2 4 35.73 2.60 -8 -2 3 150.37 6.37 -8 -2 3 148.80 6.68 -8 -2 3 151.23 6.61 -8 -2 3 152.46 6.18 -8 -2 3 149.22 6.12 -8 -2 2 274.29 9.28 -8 -2 2 268.29 8.65 -8 -2 2 294.39 10.08 -8 -2 2 267.56 8.57 -8 -2 2 253.08 8.49 -8 -2 2 274.10 9.06 -8 -2 1 225.94 8.15 -8 -2 1 235.63 8.01 -8 -2 1 233.45 8.93 -8 -2 1 229.87 8.25 -8 -2 1 237.16 8.01 -8 -2 1 230.94 8.24 -8 -2 0 48.91 3.19 -8 -2 0 50.24 3.27 -8 -2 0 49.36 3.63 -8 -2 0 49.36 3.25 -8 -2 0 49.62 3.27 -8 -2 0 54.46 3.51 -8 -2 -1 26.44 2.51 -8 -2 -1 23.90 2.34 -8 -2 -1 25.33 2.07 -8 -2 -1 32.17 2.51 -8 -2 -1 25.95 2.31 -8 -2 -2 10.78 1.36 -8 -2 -2 11.09 1.48 -8 -2 -2 10.70 1.40 -8 -2 -2 11.91 1.43 -8 -2 -2 10.14 1.33 8 -2 2 12.45 1.57 -8 -2 -3 8.30 1.03 -8 -2 -3 8.77 1.08 -8 -2 -4 15.26 1.08 -8 -1 9 31.05 1.95 -8 -1 8 8.03 1.01 -8 -1 8 12.40 1.41 -8 -1 7 24.23 2.23 -8 -1 7 18.35 2.01 -8 -1 7 18.14 2.08 -8 -1 7 19.60 1.95 -8 -1 6 29.47 2.47 -8 -1 6 32.74 2.81 -8 -1 6 29.30 2.38 -8 -1 6 29.21 2.67 -8 -1 6 32.86 3.00 8 -1 -6 29.56 2.58 -8 -1 5 5.17 1.31 -8 -1 5 3.90 1.00 -8 -1 5 4.11 1.01 -8 -1 5 3.99 1.07 -8 -1 5 3.84 1.10 -8 -1 5 3.68 1.01 -8 -1 4 154.41 7.53 -8 -1 4 171.67 7.13 -8 -1 4 170.98 6.98 -8 -1 4 146.88 7.24 -8 -1 4 158.90 6.63 8 -1 -4 157.75 6.84 -8 -1 3 128.40 6.79 -8 -1 3 139.26 6.23 -8 -1 3 139.81 6.99 -8 -1 3 116.87 5.42 -8 -1 3 122.75 5.55 -8 -1 2 152.98 7.41 -8 -1 2 147.01 6.41 -8 -1 2 167.36 7.10 -8 -1 2 163.73 6.41 -8 -1 2 161.12 7.62 -8 -1 2 157.68 6.85 -8 -1 2 147.49 6.00 -8 -1 2 139.77 6.31 -8 -1 1 144.24 6.57 -8 -1 1 145.26 6.22 -8 -1 1 147.80 7.24 -8 -1 1 141.26 6.30 -8 -1 1 141.44 6.06 -8 -1 1 142.12 6.37 -8 -1 0 179.51 7.34 -8 -1 0 186.66 7.29 -8 -1 0 195.19 8.22 -8 -1 0 161.13 6.62 -8 -1 0 185.60 7.19 -8 -1 0 184.70 7.46 -8 -1 -1 66.99 3.92 -8 -1 -1 59.83 3.82 -8 -1 -1 60.70 3.88 -8 -1 -1 63.18 3.88 -8 -1 -1 53.36 3.71 -8 -1 -2 1.87 0.66 -8 -1 -2 3.59 0.92 -8 -1 -2 2.14 0.70 -8 -1 -2 1.86 0.65 -8 -1 -2 2.56 0.79 8 -1 3 1.96 0.74 -8 -1 -3 3.32 0.77 -8 -1 -3 3.48 0.81 -8 -1 -3 2.73 0.72 -8 -1 -3 2.69 0.72 -8 -1 -4 25.90 1.78 -8 0 9 18.14 1.22 -8 0 8 15.64 1.63 -8 0 8 12.83 1.57 -8 0 8 13.62 1.60 -8 0 7 55.73 3.67 -8 0 7 63.19 4.16 8 0 -7 58.11 3.70 -8 0 6 95.59 5.23 -8 0 6 102.97 5.25 -8 0 6 91.52 5.44 -8 0 6 102.88 5.44 8 0 -6 98.85 5.51 -8 0 5 55.85 4.02 -8 0 5 58.52 3.73 -8 0 5 58.39 3.84 8 0 -5 55.84 3.87 -8 0 5 52.29 4.05 -8 0 4 143.84 6.82 -8 0 4 142.44 6.76 -8 0 4 135.19 6.36 -8 0 4 139.86 7.24 -8 0 4 132.49 5.93 -8 0 4 137.50 6.83 8 0 -4 133.67 6.67 -8 0 3 0.84 0.58 -8 0 3 1.47 0.67 -8 0 3 1.41 0.68 -8 0 3 0.76 0.64 -8 0 2 41.82 3.46 -8 0 2 42.14 3.07 -8 0 2 42.47 3.82 -8 0 2 41.71 3.21 -8 0 1 7.69 1.47 -8 0 1 6.94 1.30 -8 0 1 5.70 1.28 -8 0 1 7.25 1.31 -8 0 1 6.45 1.23 -8 0 1 7.90 1.42 -8 0 0 19.32 2.30 -8 0 0 19.45 2.24 -8 0 0 18.84 2.43 -8 0 0 19.69 2.27 -8 0 0 16.25 2.00 -8 0 0 24.40 2.53 -8 0 -1 145.81 6.62 -8 0 -1 148.20 6.62 -8 0 -1 145.45 6.87 -8 0 -1 159.55 6.87 -8 0 -1 159.71 6.70 -8 0 -1 141.23 6.58 -8 0 -2 38.74 3.05 -8 0 -2 38.24 3.07 -8 0 -2 40.65 3.10 8 0 3 0.74 0.51 -8 0 -3 1.44 0.56 -8 0 -3 1.15 0.51 -8 0 -3 1.00 0.48 -8 0 -4 46.06 2.66 -8 1 9 31.36 1.87 -8 1 8 10.52 1.35 -8 1 8 9.38 1.36 -8 1 7 19.70 2.03 -8 1 7 19.31 2.02 -8 1 7 19.67 2.26 8 1 -7 20.55 2.23 -8 1 6 32.18 2.87 -8 1 6 30.86 3.03 -8 1 6 30.29 3.00 8 1 -6 36.12 3.25 -8 1 5 3.08 1.02 8 1 -5 4.78 1.17 -8 1 5 2.12 0.92 8 1 -5 2.79 0.94 -8 1 4 158.83 7.31 -8 1 4 150.57 6.75 -8 1 4 152.67 7.23 8 1 -4 164.45 7.63 -8 1 4 153.78 7.69 -8 1 3 130.16 6.45 -8 1 3 136.64 6.59 8 1 -3 146.70 7.28 -8 1 2 157.93 7.29 -8 1 2 153.59 7.64 -8 1 2 142.97 6.41 8 1 -2 160.67 7.72 -8 1 1 144.09 6.32 -8 1 1 139.96 7.08 -8 1 1 142.33 6.61 -8 1 1 138.46 6.36 -8 1 0 188.39 7.88 -8 1 0 176.78 7.80 -8 1 0 183.05 7.49 -8 1 0 177.32 7.77 8 1 0 181.15 7.97 -8 1 0 175.84 7.46 -8 1 -1 61.11 4.03 -8 1 -1 56.08 4.00 -8 1 -1 62.79 4.03 8 1 1 58.47 4.02 -8 1 -1 56.37 3.41 -8 1 -1 68.08 4.09 -8 1 -1 64.69 4.21 8 1 2 1.02 0.61 -8 1 -2 3.44 0.91 -8 1 -2 2.73 0.73 -8 1 -2 1.78 0.66 -8 1 -2 2.31 0.77 8 1 3 2.72 0.79 -8 1 -3 3.74 0.90 -8 1 -3 2.91 0.68 -8 1 -4 21.96 1.38 -8 2 8 34.24 2.37 8 2 -7 13.28 1.28 -8 2 6 2.42 0.81 8 2 -6 3.00 0.89 -8 2 5 54.67 3.24 -8 2 4 43.70 3.19 8 2 -4 38.57 3.44 8 2 -4 35.44 3.28 -8 2 3 144.85 6.67 8 2 -3 158.73 7.54 -8 2 3 160.03 7.49 8 2 -3 148.12 7.06 -8 2 3 148.13 6.06 -8 2 2 273.79 9.55 -8 2 2 289.31 10.57 8 2 -2 267.49 9.86 -8 2 1 227.69 8.78 8 2 -1 232.42 9.26 8 2 0 46.67 3.60 -8 2 0 46.00 3.08 -8 2 -1 28.57 2.70 -8 2 -1 27.88 2.35 -8 2 -2 13.08 1.68 -8 2 -2 12.46 1.44 -8 2 -3 8.95 1.21 -8 2 -3 8.42 1.03 -8 2 -4 15.88 1.13 8 3 -7 4.15 0.53 8 3 -6 58.84 3.21 -8 3 5 4.50 0.87 -8 3 4 8.27 1.31 -8 3 4 10.19 1.57 8 3 -4 12.95 1.65 -8 3 3 81.00 4.42 -8 3 3 79.12 4.44 -8 3 3 79.29 3.90 -8 3 2 7.79 1.31 -8 3 2 5.54 1.16 -8 3 1 69.77 4.06 -8 3 1 71.58 4.25 -8 3 0 30.83 2.57 -8 3 0 26.57 2.11 -8 3 -1 171.96 6.35 -8 3 -1 160.51 5.61 -8 3 -2 1.35 0.50 -8 3 -2 0.87 0.35 -8 3 -3 15.36 1.07 8 4 -5 4.82 0.73 -8 4 4 8.13 0.98 -8 4 3 28.27 1.97 8 4 -3 24.97 1.96 -8 4 2 50.66 2.77 -8 4 1 5.08 0.80 -8 4 0 21.29 1.55 -8 4 0 22.79 1.59 -8 4 -1 2.06 0.39 -9 -3 5 2.04 0.41 -9 -3 5 1.76 0.39 -9 -3 4 17.98 1.46 -9 -3 3 1.92 0.52 -9 -3 2 6.39 0.91 -9 -3 1 101.46 3.81 -9 -3 0 167.40 4.82 -9 -2 7 34.24 1.82 -9 -2 6 30.26 1.95 -9 -2 6 27.67 1.97 -9 -2 5 3.99 0.75 -9 -2 5 3.46 0.72 -9 -2 5 4.03 0.84 -9 -2 4 57.83 3.36 -9 -2 3 18.16 1.76 -9 -2 3 20.33 1.83 9 -2 -3 18.39 1.59 -9 -2 2 13.56 1.68 -9 -2 2 16.70 1.65 -9 -2 2 18.60 1.82 -9 -2 2 16.79 1.61 -9 -2 1 96.57 4.48 -9 -2 1 91.83 3.95 -9 -2 1 87.68 3.78 -9 -2 1 101.21 4.44 -9 -2 1 91.37 4.04 -9 -2 0 19.11 1.75 -9 -2 0 22.42 1.71 -9 -2 0 24.60 1.97 -9 -2 -1 7.66 0.94 -9 -2 -1 8.25 1.01 -9 -1 8 13.17 1.03 -9 -1 7 28.00 1.91 -9 -1 7 26.56 1.99 -9 -1 6 22.97 1.92 -9 -1 6 22.85 2.08 9 -1 -6 16.97 1.52 -9 -1 5 29.01 2.29 -9 -1 5 31.91 2.34 -9 -1 5 27.29 2.01 9 -1 -5 28.23 2.35 -9 -1 4 8.25 1.37 -9 -1 4 9.16 1.33 -9 -1 4 8.26 1.40 9 -1 -4 10.53 1.36 -9 -1 4 10.94 1.44 -9 -1 3 88.92 4.75 -9 -1 3 87.57 4.81 9 -1 -3 95.12 4.69 -9 -1 2 3.19 0.88 -9 -1 2 3.98 0.91 -9 -1 2 4.62 1.09 -9 -1 2 2.85 0.74 -9 -1 1 28.30 2.43 -9 -1 1 28.05 2.36 -9 -1 1 32.75 2.76 -9 -1 1 27.65 2.29 -9 -1 0 9.70 1.27 -9 -1 0 7.54 1.11 -9 -1 0 8.58 1.35 -9 -1 0 9.17 1.27 9 -1 1 0.14 0.27 -9 -1 -1 0.11 0.24 -9 -1 -1 0.10 0.23 -9 -1 -2 32.83 2.02 9 -1 2 36.70 2.06 -9 0 8 29.38 1.63 -9 0 7 26.13 2.06 9 0 -7 23.57 1.74 -9 0 6 0.96 0.46 -9 0 6 0.85 0.43 9 0 -6 0.97 0.47 -9 0 5 45.93 3.14 -9 0 5 44.93 3.25 9 0 -5 37.92 2.65 -9 0 5 43.41 3.10 9 0 -5 48.23 3.38 -9 0 4 15.37 1.78 -9 0 4 15.34 1.89 9 0 -4 15.81 1.89 -9 0 4 15.71 1.94 -9 0 3 2.66 0.79 -9 0 3 2.38 0.86 -9 0 3 0.63 0.47 9 0 -3 2.71 0.84 9 0 -2 121.06 5.87 -9 0 1 11.81 1.63 9 0 -1 11.88 1.69 -9 0 1 11.40 1.46 -9 0 0 84.10 4.09 -9 0 0 90.07 4.64 -9 0 0 83.02 3.76 -9 0 0 93.56 4.42 -9 0 -1 142.92 5.29 -9 0 -1 129.61 5.21 9 0 1 133.86 5.37 -9 0 -1 123.66 4.75 -9 0 -1 139.41 5.35 -9 0 -2 169.77 5.22 -9 1 8 15.57 1.18 -9 1 7 25.03 1.98 9 1 -6 20.82 2.03 -9 1 5 27.18 2.49 9 1 -5 27.68 2.55 9 1 -4 8.55 1.45 -9 1 4 9.31 1.56 -9 1 3 99.74 4.88 9 1 -3 92.32 5.05 -9 1 3 96.20 5.22 -9 1 2 4.35 1.08 -9 1 2 2.68 0.66 9 1 -2 4.06 1.04 -9 1 1 31.01 2.65 -9 1 1 26.85 2.05 -9 1 0 8.70 1.17 9 1 0 7.90 1.29 9 1 1 0.41 0.38 -9 1 -1 0.52 0.31 -9 1 -2 37.03 2.06 -9 2 7 32.27 1.85 -9 2 6 25.70 1.93 9 2 -5 4.33 0.89 -9 2 4 47.09 2.33 9 2 -4 55.50 3.34 -9 2 3 17.81 1.60 -9 2 3 21.01 2.11 9 2 -3 17.16 1.80 -9 2 2 13.82 1.50 -9 2 2 15.86 1.79 -9 2 1 97.37 3.95 -9 2 1 87.87 4.08 9 2 -1 98.01 4.62 -9 2 1 102.39 4.51 -9 2 0 25.24 1.85 -9 2 -1 7.89 0.94 9 3 -5 1.65 0.42 -9 3 4 13.12 0.94 -9 3 3 1.90 0.44 -9 3 2 7.30 0.89 -9 3 1 104.34 3.72 -9 3 0 169.17 4.75 -10 -1 5 13.93 1.15 -10 -1 4 26.90 1.71 10 -1 -4 25.49 1.63 10 -1 -3 8.97 0.84 10 -1 -2 17.09 1.31 -10 -1 2 13.25 1.05 10 -1 -1 10.89 1.02 -10 0 6 17.57 1.22 10 0 -5 8.00 0.93 -10 0 4 18.62 1.47 10 0 -4 21.16 1.70 10 0 -3 2.71 0.60 -10 0 3 2.33 0.57 10 0 -3 2.63 0.62 10 0 -2 6.27 0.92 -10 0 2 6.58 0.92 10 0 -1 29.18 1.91 -10 0 1 30.61 1.89 10 0 0 23.46 1.38 -10 0 0 23.61 1.39 10 1 -5 17.67 1.34 -10 1 4 30.73 1.94 -10 1 3 12.99 1.29 10 1 -3 12.92 1.24 10 1 -2 21.90 1.65 10 1 -1 12.52 1.10 -10 1 1 10.92 1.01 0 0 0 0.00 0.00 TITL Z475101_g in P2(1) REM P2(1) (#4 in standard setting) CELL 1.54184 8.142889 5.600827 9.261937 90.0000 105.4990 90.0000 ZERR 2.00 0.000103 0.000075 0.000113 0.0000 0.0013 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H N O F UNIT 16.00 6.00 8.00 6.00 2.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.07 0.10 0.29 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 95663 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F8 F 0.97335(16) 0.0424(3) 0.89127(14) 0.0280(3) Uani 1 1 d . . . . . O1 O 0.40078(18) 0.4388(3) 0.93215(16) 0.0240(3) Uani 1 1 d . . . . . O2 O 0.28746(18) 0.7796(3) 0.80254(16) 0.0219(3) Uani 1 1 d . . . . . O5 O 0.77431(18) 0.9396(3) 0.49413(16) 0.0233(3) Uani 1 1 d . . . . . N1 N 0.4177(2) 0.5932(3) 0.84253(18) 0.0190(4) Uani 1 1 d . . . . . N3 N 0.3301(2) 0.9348(4) 0.70262(18) 0.0222(4) Uani 1 1 d . . . . . N4 N 0.5549(2) 0.9580(3) 0.58793(18) 0.0192(4) Uani 1 1 d . . . . . N5 N 0.6946(2) 0.8520(3) 0.57997(18) 0.0174(3) Uani 1 1 d . . . . . C3A C 0.4731(2) 0.8494(4) 0.6827(2) 0.0176(4) Uani 1 1 d . . . . . C5A C 0.7673(2) 0.6398(4) 0.6636(2) 0.0167(4) Uani 1 1 d . . . . . C6 C 0.9195(2) 0.5507(4) 0.6444(2) 0.0190(4) Uani 1 1 d . . . . . H6 H 0.974433 0.627528 0.578596 0.023 Uiso 1 1 calc R U . . . C7 C 0.9894(2) 0.3485(4) 0.7227(2) 0.0207(4) Uani 1 1 d . . . . . H7 H 1.093335 0.284035 0.711754 0.025 Uiso 1 1 calc R U . . . C8 C 0.9050(3) 0.2413(4) 0.8176(2) 0.0192(4) Uani 1 1 d . . . . . C9 C 0.7541(2) 0.3241(4) 0.8389(2) 0.0186(4) Uani 1 1 d . . . . . H9 H 0.699854 0.245141 0.904376 0.022 Uiso 1 1 calc R U . . . C9A C 0.6841(2) 0.5281(4) 0.7606(2) 0.0159(4) Uani 1 1 d . . . . . C9B C 0.5296(2) 0.6430(4) 0.7670(2) 0.0173(4) Uani 1 1 d . . . . . 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 F8 0.0299(6) 0.0272(7) 0.0277(6) 0.0085(6) 0.0090(5) 0.0118(5) O1 0.0243(7) 0.0291(8) 0.0212(7) 0.0051(6) 0.0107(5) 0.0002(6) O2 0.0175(7) 0.0286(8) 0.0214(7) 0.0004(6) 0.0083(5) 0.0048(6) O5 0.0242(7) 0.0261(8) 0.0223(7) 0.0045(6) 0.0110(5) -0.0026(7) N1 0.0168(7) 0.0238(9) 0.0171(7) -0.0015(6) 0.0059(6) 0.0015(6) N3 0.0209(8) 0.0251(9) 0.0208(8) 0.0005(8) 0.0063(7) 0.0022(8) N4 0.0187(7) 0.0203(9) 0.0184(8) 0.0001(7) 0.0046(6) 0.0016(7) N5 0.0174(7) 0.0184(8) 0.0169(7) 0.0000(7) 0.0053(6) -0.0015(7) C3A 0.0168(9) 0.0185(9) 0.0166(8) -0.0013(8) 0.0033(7) 0.0009(8) C5A 0.0177(9) 0.0177(10) 0.0142(8) -0.0006(7) 0.0035(7) -0.0002(8) C6 0.0180(9) 0.0233(10) 0.0163(8) -0.0012(8) 0.0056(7) -0.0028(8) C7 0.0171(9) 0.0259(11) 0.0192(9) -0.0039(8) 0.0052(7) 0.0027(8) C8 0.0216(9) 0.0194(10) 0.0151(8) 0.0008(8) 0.0024(7) 0.0034(8) C9 0.0193(9) 0.0223(10) 0.0142(8) -0.0009(8) 0.0048(7) 0.0007(8) C9A 0.0157(8) 0.0192(9) 0.0129(8) -0.0026(8) 0.0040(6) -0.0010(7) C9B 0.0161(8) 0.0213(10) 0.0146(8) -0.0022(7) 0.0043(7) -0.0007(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0380 0 0 -1 0.0456 1 0 0 0.0238 -1 0 0 0.0434 0 1 0 0.1150 0 -1 0 0.1756 -1 0 1 0.0457 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 N3 O2 N1 108.90(13) . . ? O1 N1 C9B 136.36(19) . . ? O1 N1 O2 117.87(15) . . ? C9B N1 O2 105.77(16) . . ? C3A N3 O2 104.80(17) . . ? N5 N4 C3A 114.41(17) . . ? O5 N5 N4 117.76(17) . . ? O5 N5 C5A 116.84(16) . . ? N4 N5 C5A 125.39(16) . . ? N3 C3A N4 121.70(19) . . ? N3 C3A C9B 113.13(18) . . ? N4 C3A C9B 125.18(18) . . ? C6 C5A C9A 121.29(18) . . ? C6 C5A N5 118.32(17) . . ? C9A C5A N5 120.39(17) . . ? C7 C6 C5A 118.87(19) . . ? C7 C6 H6 120.6 . . ? C5A C6 H6 120.6 . . ? C6 C7 C8 118.81(18) . . ? C6 C7 H7 120.6 . . ? C8 C7 H7 120.6 . . ? F8 C8 C9 118.06(19) . . ? F8 C8 C7 118.10(17) . . ? C9 C8 C7 123.8(2) . . ? C8 C9 C9A 117.36(19) . . ? C8 C9 H9 121.3 . . ? C9A C9 H9 121.3 . . ? C9 C9A C5A 119.84(17) . . ? C9 C9A C9B 126.24(18) . . ? C5A C9A C9B 113.92(18) . . ? N1 C9B C3A 107.40(18) . . ? N1 C9B C9A 131.92(19) . . ? C3A C9B C9A 120.68(18) . . ? 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 F8 C8 1.346(3) . ? O1 N1 1.232(2) . ? O2 N3 1.380(2) . ? O2 N1 1.463(2) . ? O5 N5 1.253(2) . ? N1 C9B 1.319(3) . ? N3 C3A 1.316(3) . ? N4 N5 1.303(2) . ? N4 C3A 1.377(3) . ? N5 C5A 1.455(2) . ? C3A C9B 1.402(3) . ? C5A C6 1.391(3) . ? C5A C9A 1.408(3) . ? C6 C7 1.383(3) . ? C6 H6 0.9500 . ? C7 C8 1.389(3) . ? C7 H7 0.9500 . ? C8 C9 1.376(3) . ? C9 C9A 1.391(3) . ? C9 H9 0.9500 . ? C9A C9B 1.428(3) . ? 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 N3 O2 N1 O1 179.53(16) . . . . ? N3 O2 N1 C9B -0.04(19) . . . . ? N1 O2 N3 C3A 0.4(2) . . . . ? C3A N4 N5 O5 179.05(16) . . . . ? C3A N4 N5 C5A -1.4(3) . . . . ? O2 N3 C3A N4 179.56(16) . . . . ? O2 N3 C3A C9B -0.6(2) . . . . ? N5 N4 C3A N3 -179.87(18) . . . . ? N5 N4 C3A C9B 0.3(3) . . . . ? O5 N5 C5A C6 0.7(3) . . . . ? N4 N5 C5A C6 -178.85(17) . . . . ? O5 N5 C5A C9A -178.98(17) . . . . ? N4 N5 C5A C9A 1.4(3) . . . . ? C9A C5A C6 C7 0.0(3) . . . . ? N5 C5A C6 C7 -179.71(16) . . . . ? C5A C6 C7 C8 0.1(3) . . . . ? C6 C7 C8 F8 178.97(18) . . . . ? C6 C7 C8 C9 0.1(3) . . . . ? F8 C8 C9 C9A -179.24(17) . . . . ? C7 C8 C9 C9A -0.4(3) . . . . ? C8 C9 C9A C5A 0.5(3) . . . . ? C8 C9 C9A C9B -179.81(19) . . . . ? C6 C5A C9A C9 -0.3(3) . . . . ? N5 C5A C9A C9 179.43(17) . . . . ? C6 C5A C9A C9B 179.97(17) . . . . ? N5 C5A C9A C9B -0.3(2) . . . . ? O1 N1 C9B C3A -179.8(2) . . . . ? O2 N1 C9B C3A -0.3(2) . . . . ? O1 N1 C9B C9A 0.0(4) . . . . ? O2 N1 C9B C9A 179.43(19) . . . . ? N3 C3A C9B N1 0.6(2) . . . . ? N4 C3A C9B N1 -179.57(18) . . . . ? N3 C3A C9B C9A -179.16(17) . . . . ? N4 C3A C9B C9A 0.7(3) . . . . ? C9 C9A C9B N1 0.0(3) . . . . ? C5A C9A C9B N1 179.7(2) . . . . ? C9 C9A C9B C3A 179.67(18) . . . . ? C5A C9A C9B C3A -0.6(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -0.0001 0.0001 0.9994 -0.1046 -0.1371 0.0059 0.0001 -0.0001 -0.9994 0.1046 0.1371 -0.0059 0.9994 0.0000 -0.0002 0.1017 -0.1471 -0.0807 -0.9994 -0.0000 0.0002 -0.1017 0.1471 0.0807 -0.0000 0.9996 0.0000 0.1005 -0.0661 0.2472 0.0000 -0.9996 -0.0000 -0.1005 0.0661 -0.2472 -0.9995 0.0000 0.9996 -0.2063 0.0100 0.0866