#------------------------------------------------------------------------------ #$Date: 2024-07-05 18:34:17 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248389.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_7248389 loop_ _publ_author_name 'Sehlangia, Suman' 'Dogra, Surbhi' 'Mondal, Prosenjit' 'Pradeep, Chullikkattil P.' _publ_section_title ; New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties ; _journal_issue 18 _journal_name_full CrystEngComm _journal_page_first 2361 _journal_page_last 2372 _journal_paper_doi 10.1039/D4CE00105B _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C27 H17 N O' _chemical_formula_sum 'C27 H17 N O' _chemical_formula_weight 371.442 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary iterative _audit_creation_date 2021-04-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2024-01-16 deposited with the CCDC. 2024-04-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.494(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.5838(15) _cell_length_b 6.6875(6) _cell_length_c 18.8389(19) _cell_measurement_reflns_used 1539 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 66.3570 _cell_measurement_theta_min 4.9090 _cell_volume 1872.5(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9974 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.9859 _diffrn_measured_fraction_theta_max 0.9859 _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 57.00 118.00 1.00 1.00 -- 25.57 178.00 30.00 61 2 \w -16.00 108.00 1.00 1.00 -- 25.57 77.00 0.00 124 3 \w 35.00 133.00 1.00 3.50 -- 66.78 61.00 0.00 98 4 \w 103.00 148.00 1.00 3.50 -- 66.78 111.00-180.00 45 5 \w -13.00 76.00 1.00 3.50 -- 66.78 -45.00-150.00 89 6 \w 75.00 148.00 1.00 3.50 -- 66.78 178.00 120.00 73 7 \w 77.00 147.00 1.00 3.50 -- 66.78 178.00 -90.00 70 8 \w 28.00 99.00 1.00 10.00 -- 108.00-104.00-180.00 71 9 \w 100.00 134.00 1.00 10.00 -- 108.00 138.00-150.00 34 10 \w 98.00 124.00 1.00 10.00 -- 108.00 -57.00-165.00 26 11 \w 45.00 71.00 1.00 10.00 -- 108.00 -57.00-165.00 26 12 \w 109.00 137.00 1.00 10.00 -- 108.00 -65.00-120.00 28 13 \w 95.00 177.00 1.00 10.00 -- 108.00 138.00-120.00 82 14 \w 24.00 110.00 1.00 10.00 -- 108.00-104.00-120.00 86 15 \w 25.00 56.00 1.00 10.00 -- 108.00 -11.00 120.00 31 16 \w 36.00 107.00 1.00 10.00 -- 108.00 -65.00-120.00 71 17 \w 84.00 111.00 1.00 10.00 -- 108.00 -11.00 120.00 27 18 \w 128.00 178.00 1.00 10.00 -- 108.00 -11.00 120.00 50 19 \w 68.00 165.00 1.00 10.00 -- 108.00 54.00 0.00 97 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0701482000 _diffrn_orient_matrix_UB_12 0.0135281000 _diffrn_orient_matrix_UB_13 -0.0425751000 _diffrn_orient_matrix_UB_21 -0.0591406000 _diffrn_orient_matrix_UB_22 0.1546947000 _diffrn_orient_matrix_UB_23 -0.0533883000 _diffrn_orient_matrix_UB_31 0.0480949000 _diffrn_orient_matrix_UB_32 0.1703778000 _diffrn_orient_matrix_UB_33 0.0517941000 _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 0.0200 _diffrn_reflns_av_unetI/netI 0.0277 _diffrn_reflns_Laue_measured_fraction_full 0.9859 _diffrn_reflns_Laue_measured_fraction_max 0.9859 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5854 _diffrn_reflns_point_group_measured_fraction_full 0.9859 _diffrn_reflns_point_group_measured_fraction_max 0.9859 _diffrn_reflns_theta_full 66.8890 _diffrn_reflns_theta_max 66.89 _diffrn_reflns_theta_min 4.92 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.623 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.566 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) 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_density_diffrn 1.318 _exptl_crystal_density_method 'not measured' _exptl_crystal_description monoclinic _exptl_crystal_F_000 778.300 _exptl_crystal_size_max 0.211 _exptl_crystal_size_mid 0.196 _exptl_crystal_size_min 0.111 _refine_diff_density_max 0.1510 _refine_diff_density_min -0.1675 _refine_diff_density_rms 0.0393 _refine_ls_d_res_high 0.8382 _refine_ls_d_res_low 8.9838 _refine_ls_goodness_of_fit_ref 1.0493 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 34 _refine_ls_number_parameters 263 _refine_ls_number_reflns 3275 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0493 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.1382P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1143 _refine_ls_wR_factor_ref 0.1357 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 12 _reflns_limit_h_min -18 _reflns_limit_k_max 7 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min -11 _reflns_number_gt 2325 _reflns_number_total 3275 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL sy_pyrene_rt_cu_a.res in P2(1)/n REM Old TITL SY_Pyrene_Rt_Cu in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.159, Rweak 0.351, Alpha 0.016, Orientation as input REM Formula found by SHELXT: C8 N2 CELL 1.54184 15.583766 6.68751 18.838935 90 107.494 90 ZERR 4 0.0015 0.000561 0.001936 0 0.0109 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 108 68 4 4 L.S. 8 PLAN 5 CONF BOND $H LIST 6 MORE -1 fmap 2 ACTA WGHT 0.064666 0.138247 FVAR 6.08858 REM REM REM N1 3 0.28075 0.31680 0.40510 11.00000 0.05995 0.05445 0.06570 = 0.00269 0.02320 -0.00336 O1 4 0.16112 0.32315 0.48040 11.00000 0.09842 0.08666 0.10376 = -0.01630 0.05876 -0.01573 AFIX 147 H1 2 0.19928 0.40342 0.47661 11.00000 -1.50000 AFIX 0 C25 1 0.53655 0.83474 0.30541 11.00000 0.04597 0.05209 0.06311 = 0.00129 0.01841 0.00298 C27 1 0.60973 1.12973 0.26852 11.00000 0.04214 0.05677 0.07312 = 0.00351 0.02221 0.00490 C26 1 0.58615 1.01642 0.32386 11.00000 0.04230 0.05388 0.06559 = 0.00145 0.01798 0.00455 C12 1 0.51191 0.72914 0.36101 11.00000 0.05030 0.05603 0.06668 = 0.00375 0.01850 0.00231 C15 1 0.61214 1.08810 0.39871 11.00000 0.04904 0.06375 0.06657 = -0.00544 0.01603 -0.00072 C9 1 0.22986 0.15012 0.40130 11.00000 0.05450 0.05562 0.06040 = 0.00567 0.01428 -0.00331 C22 1 0.58509 1.05943 0.19403 11.00000 0.04795 0.06671 0.07316 = 0.00966 0.02435 0.00604 C1 1 0.34274 0.31659 0.36960 11.00000 0.05822 0.05308 0.06266 = 0.00693 0.01940 0.00253 C10 1 0.39751 0.49688 0.37912 11.00000 0.06428 0.05258 0.07294 = 0.00378 0.02496 -0.00135 AFIX 43 H10 2 0.38934 0.58936 0.41339 11.00000 -1.20000 AFIX 0 C11 1 0.45786 0.54559 0.34480 11.00000 0.06033 0.05649 0.06863 = 0.00492 0.02237 0.00064 AFIX 43 H11 2 0.46617 0.45903 0.30878 11.00000 -1.20000 AFIX 0 C2 1 0.35464 0.14990 0.32742 11.00000 0.06002 0.06145 0.07019 = 0.00321 0.02339 0.00413 AFIX 43 H2 2 0.39847 0.15335 0.30311 11.00000 -1.20000 AFIX 0 C4 1 0.23714 -0.02328 0.36041 11.00000 0.05809 0.05456 0.06401 = 0.00244 0.00890 -0.00168 C18 1 0.65815 1.31153 0.28748 11.00000 0.04601 0.05836 0.09312 = 0.00459 0.02760 0.00124 C13 1 0.53915 0.80359 0.43336 11.00000 0.06396 0.07031 0.06235 = 0.00688 0.01931 -0.00314 AFIX 43 H13 2 0.52406 0.73307 0.47045 11.00000 -1.20000 AFIX 0 C24 1 0.51173 0.77175 0.22903 11.00000 0.06122 0.05859 0.06890 = -0.00460 0.02277 -0.00407 AFIX 43 H24 2 0.47829 0.65527 0.21514 11.00000 -1.20000 AFIX 0 C23 1 0.53568 0.87725 0.17687 11.00000 0.06595 0.07576 0.06179 = -0.00218 0.02488 0.00040 AFIX 43 H23 2 0.51943 0.82961 0.12826 11.00000 -1.20000 AFIX 0 C3 1 0.30233 -0.01559 0.32219 11.00000 0.07022 0.05523 0.07016 = -0.00522 0.01815 0.00533 AFIX 43 H3 2 0.30952 -0.12365 0.29343 11.00000 -1.20000 AFIX 0 C14 1 0.58764 0.97789 0.45188 11.00000 0.06475 0.07661 0.05935 = -0.00355 0.01510 -0.00434 AFIX 43 H14 2 0.60426 1.02253 0.50089 11.00000 -1.20000 AFIX 0 C8 1 0.16731 0.15359 0.44260 11.00000 0.06426 0.07148 0.07239 = 0.00017 0.02444 -0.00756 C21 1 0.61016 1.17086 0.14082 11.00000 0.06232 0.08617 0.07720 = 0.01425 0.02984 0.00539 AFIX 43 H21 2 0.59530 1.12518 0.09200 11.00000 -1.20000 AFIX 0 C19 1 0.67980 1.41850 0.23185 11.00000 0.05925 0.06662 0.10930 = 0.01064 0.03495 -0.00183 AFIX 43 H19 2 0.71030 1.53937 0.24354 11.00000 -1.20000 AFIX 0 C20 1 0.65692 1.34876 0.15997 11.00000 0.06608 0.08399 0.10063 = 0.03006 0.04003 0.00434 AFIX 43 H20 2 0.67297 1.42163 0.12387 11.00000 -1.20000 AFIX 0 C17 1 0.68307 1.37706 0.36325 11.00000 0.06058 0.06403 0.10105 = -0.01303 0.02762 -0.01054 AFIX 43 H17 2 0.71498 1.49581 0.37632 11.00000 -1.20000 AFIX 0 C5 1 0.18309 -0.19050 0.36336 11.00000 0.07118 0.05777 0.08652 = -0.00082 0.00962 -0.00993 AFIX 43 H5 2 0.18739 -0.30643 0.33737 11.00000 -1.20000 AFIX 0 C16 1 0.66151 1.27137 0.41569 11.00000 0.06323 0.07511 0.07961 = -0.01447 0.01929 -0.01330 AFIX 43 H16 2 0.67905 1.31814 0.46443 11.00000 -1.20000 AFIX 0 C6 1 0.12447 -0.18151 0.40448 11.00000 0.07002 0.07314 0.10082 = 0.00996 0.01705 -0.02126 AFIX 43 H6 2 0.08936 -0.29275 0.40625 11.00000 -1.20000 AFIX 0 C7 1 0.11583 -0.01058 0.44377 11.00000 0.06942 0.08588 0.09204 = 0.00902 0.03039 -0.01479 AFIX 43 H7 2 0.07487 -0.00817 0.47090 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.583333 1.1 0.233333 11 0.05 0.15 Q2 1 0.416667 0.55 0.466667 11 0.05 0.15 Q3 1 0.541667 0.8 0.283333 11 0.05 0.14 Q4 1 0.208333 0.25 0.516667 11 0.05 0.14 Q5 1 0.5625 0.75 0.4 11 0.05 0.14 REM The information below was added by Olex2. REM REM R1 = 0.0432 for 2325 Fo > 4sig(Fo) and 0.0631 for all 3275 data REM 263 parameters refined using 0 restraints REM Highest difference peak 0.1510, deepest hole -0.1675 REM Mean Shift 0.0000, Max Shift 0.0003. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0631 REM R1_gt = 0.0432 REM wR_ref = 0.1357 REM GOOF = 1.0493 REM Shift_max = 0.0003 REM Shift_mean = 0.0000 REM Reflections_all = 3275 REM Reflections_gt = 2325 REM Parameters = 263 REM Hole = -0.1675 REM Peak = 0.1510 REM Flack = n/a ; _cod_data_source_file d4ce00105b2.cif _cod_data_source_block SY_Pyrene_Rt_Cu _cod_depositor_comments 'Adding full bibliography for 7248386--7248390.cif.' _cod_original_sg_symbol_Hall '-P 2ybc (x-z,y,z)' _cod_database_code 7248389 _chemical_oxdiff_formula 'C108 H68 N4 O4 ' _reflns_odcompleteness_completeness 98.14 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C2(H2), C13(H13), C24(H24), C23(H23), C3(H3), C14(H14), C21(H21), C19(H19), C20(H20), C17(H17), C5(H5), C16(H16), C6(H6), C7(H7) 2.b Idealised tetrahedral OH refined as rotating group: O1(H1) ; _iucr_refine_fcf_details ; data_SY_Pyrene_Rt_Cu_CCDC1 _computing_structure_refinement 'olex2.refine 1.3 (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+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-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/n 1' _space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_Int_Tables_number 14 _cell_length_a 15.5838(15) _cell_length_b 6.6875(6) _cell_length_c 18.8389(19) _cell_angle_alpha 90 _cell_angle_beta 107.494(11) _cell_angle_gamma 90 _cell_volume 1872.5(3) 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 -18 0 4 1.048 0.797 0.870 483.345 o -18 0 6 7.074 5.078 1.187 175.204 o -18 0 8 0.709 2.001 0.975 388.311 o -18 1 2 26.758 19.696 1.854 46.464 o -18 1 3 0.200 0.393 0.875 538.058 o -18 1 4 5.644 4.377 1.170 195.927 o -18 1 5 5.661 4.195 1.151 200.769 o -18 1 6 12.989 8.845 1.490 98.488 o -18 1 7 14.719 14.979 1.854 67.517 o -18 1 8 116.916 109.717 4.375 4.812 o -18 1 9 16.411 18.558 2.001 56.869 o -18 1 10 17.443 18.006 1.891 59.107 o -17 0 -1 56.692 42.164 2.801 16.461 o -17 0 1 33.837 33.949 2.720 25.602 o -17 0 3 1.342 1.408 1.170 276.310 o -17 0 5 2.025 0.939 0.988 354.705 o -17 0 7 31.177 29.734 2.692 28.008 o -17 0 9 11.422 14.551 1.879 73.203 o -17 0 11 0.054 2.278 1.081 337.279 o -17 0 13 0.447 0.496 0.901 493.272 o -17 1 -2 9.761 10.589 1.537 103.609 o -17 1 -1 5.264 6.098 0.946 241.444 o -17 1 0 98.871 94.984 4.251 6.055 o -17 1 1 35.497 36.537 2.906 23.021 o -17 1 2 65.154 60.538 3.684 11.001 o -17 1 3 0.002 0.648 1.142 324.090 o -17 1 4 2.049 2.525 1.252 228.292 o -17 1 5 6.786 5.643 1.542 125.827 o -17 1 6 63.289 61.771 3.857 10.795 o -17 1 7 0.051 -0.002 1.203 297.827 o -17 1 8 79.205 82.966 4.435 7.469 o -17 1 9 0.442 2.348 1.292 237.186 o -17 1 10 11.708 11.560 1.835 77.911 o -17 1 11 0.003 -1.271 1.171 315.136 o -17 1 12 1.126 0.872 1.003 374.385 o -17 1 13 3.196 4.323 0.876 328.868 o -17 1 14 19.518 20.770 1.462 65.918 o -17 2 0 2.213 0.628 0.668 625.644 o -17 2 1 6.785 8.330 1.486 125.656 o -17 2 2 0.363 0.794 1.004 400.135 o -17 2 3 0.247 -0.471 0.778 687.668 o -17 2 4 0.730 0.660 0.988 401.911 o -17 2 5 0.483 -0.614 1.507 186.630 o -17 2 6 48.834 45.676 2.289 20.203 o -17 2 7 14.960 13.118 3.391 30.132 o -17 2 8 280.596 320.939 5.683 0.995 o -17 2 9 71.572 77.779 2.846 10.552 o -17 2 10 24.181 21.161 2.235 41.383 o -17 2 11 14.034 15.472 1.917 65.845 o -17 2 12 0.072 -1.175 1.040 397.161 o -17 3 4 5.757 5.108 1.275 171.536 o -17 3 5 0.040 0.007 0.990 439.380 o -17 3 6 0.303 -1.003 1.117 338.500 o -17 3 7 3.775 1.957 0.733 425.006 o -17 3 8 0.691 -0.217 0.932 463.387 o -16 0 -4 0.387 -2.466 1.576 171.490 o -16 0 -2 13.956 18.422 2.451 47.285 o -16 0 0 171.776 191.736 7.270 2.052 o -16 0 2 59.892 46.358 3.645 12.798 o -16 0 4 22.191 22.272 2.667 35.292 o -16 0 6 15.966 15.049 2.248 52.428 o -16 0 8 0.972 0.190 1.098 330.887 o -16 0 10 79.504 73.459 4.295 7.964 o -16 0 12 0.818 0.774 1.235 263.887 o -16 0 14 21.775 21.280 2.430 39.859 o -16 0 16 5.905 5.168 1.360 156.277 o -16 1 -4 8.562 8.243 1.040 169.519 o -16 1 -3 44.754 50.309 1.939 22.411 o -16 1 -2 50.154 56.325 2.122 18.695 o -16 1 -1 16.156 20.538 1.494 72.456 o -16 1 0 100.492 91.920 2.848 7.031 o -16 1 1 63.998 80.153 3.240 10.746 o -16 1 2 19.669 22.126 1.909 52.502 o -16 1 3 27.303 23.321 2.754 30.875 o -16 1 4 1.849 1.878 1.408 191.786 o -16 1 5 19.282 14.159 2.276 48.544 o -16 1 6 29.841 21.754 2.691 30.706 o -16 1 7 26.966 22.820 2.682 32.090 o -16 1 8 7.344 4.587 1.623 116.974 o -16 1 9 70.781 69.989 4.424 8.624 o -16 1 10 0.900 1.510 1.464 187.746 o -16 1 11 7.530 6.434 1.635 111.474 o -16 1 12 12.337 13.441 2.049 65.202 o -16 1 13 1.114 1.321 1.081 323.217 o -16 1 14 25.084 28.201 1.908 42.761 o -16 1 15 0.035 0.337 0.742 759.154 o -16 1 16 12.313 11.067 1.222 115.862 o -16 2 -3 0.417 0.045 0.683 851.476 o -16 2 -2 0.814 2.359 0.915 420.522 o -16 2 -1 6.766 6.989 1.109 182.272 o -16 2 0 5.155 5.363 1.109 209.131 o -16 2 1 0.001 0.693 1.301 250.471 o -16 2 2 1.077 1.464 0.857 476.109 o -16 2 3 0.007 0.309 0.815 636.709 o -16 2 4 0.390 1.710 1.202 276.696 o -16 2 5 0.063 0.162 0.865 567.008 o -16 2 6 81.760 83.075 3.350 8.501 o -16 2 7 101.528 119.334 3.939 5.494 o -16 2 8 1.035 2.506 1.384 202.268 o -16 2 9 27.500 29.909 2.003 38.340 o -16 2 10 9.094 7.187 1.210 147.359 o -16 2 11 0.085 -1.406 1.450 204.739 o -16 2 12 0.724 -0.471 1.282 252.607 o -16 2 13 5.627 4.877 1.506 137.990 o -16 2 14 1.509 2.030 1.112 291.952 o -16 2 15 63.194 73.453 3.073 11.615 o -16 3 -1 12.820 11.950 1.754 79.076 o -16 3 0 0.170 2.153 1.526 176.725 o -16 3 1 32.355 35.953 3.358 20.959 o -16 3 2 8.305 9.477 1.259 139.311 o -16 3 3 4.158 4.878 0.909 285.116 o -16 3 4 0.047 -0.242 0.686 910.446 o -16 3 5 0.032 -0.296 0.882 553.239 o -16 3 6 1.090 0.589 0.785 578.156 o -16 3 7 0.002 -0.655 0.829 628.349 o -16 3 8 4.293 3.056 0.933 293.959 o -16 3 9 3.251 2.732 0.907 335.728 o -16 3 10 6.454 7.120 1.125 181.935 o -16 3 11 0.038 0.100 0.731 796.597 o -16 3 12 0.116 -0.009 1.153 322.727 o -16 4 4 1.532 -0.389 1.439 194.986 o -16 4 5 0.310 1.500 1.046 362.281 o -16 4 6 18.971 18.340 1.958 54.725 o -16 4 7 0.076 0.140 0.932 490.321 o -15 0 -7 120.448 141.249 5.085 3.882 o -15 0 -5 1.353 -1.679 1.788 129.917 o -15 0 -3 0.817 -2.416 2.075 98.652 o -15 0 -1 4.230 5.494 2.233 75.578 o -15 0 1 16.205 15.569 2.893 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o 8 1 11 15.174 12.031 2.083 60.657 o 8 1 12 3.586 2.130 1.372 183.913 o 8 1 13 0.023 -0.262 1.274 265.967 o 8 1 14 1.309 2.854 1.340 209.551 o 8 1 15 0.181 -0.734 2.153 92.941 o 8 1 16 0.799 -0.261 0.938 452.805 o 8 2 8 0.542 -0.130 2.880 51.785 o 8 2 9 144.034 159.974 4.936 3.126 o 8 2 10 23.427 26.997 2.230 39.620 o 8 2 11 71.711 73.720 7.428 4.962 o 8 2 12 0.006 -0.530 0.880 557.875 o 8 2 13 2.606 2.609 0.954 332.711 o 8 2 14 3.238 2.076 1.370 187.573 o 8 2 15 14.665 7.466 1.650 85.634 o 8 3 8 93.817 99.686 5.078 5.585 o 8 3 9 18.831 24.724 3.331 27.386 o 8 3 10 111.534 113.653 6.257 4.026 o 8 3 11 63.275 59.729 4.606 9.411 o 8 3 12 39.261 38.516 3.567 17.653 o 8 3 13 105.202 123.933 5.499 4.429 o 8 3 14 5.525 6.584 1.646 117.901 o 8 4 8 0.435 -1.447 1.789 133.368 o 8 4 9 55.781 51.193 4.330 11.210 o 8 4 10 35.679 36.019 3.498 19.171 o 8 4 11 17.558 19.128 2.587 40.935 o 8 4 12 1.853 5.564 1.684 130.880 o 8 4 13 29.309 36.075 2.731 27.032 o 8 5 8 2.855 2.300 1.327 200.128 o 8 5 9 0.001 -0.066 0.998 433.992 o 8 5 10 1.115 2.167 1.007 352.444 o 9 0 9 4.185 7.243 2.021 87.890 o 9 0 11 3.831 1.390 2.218 80.422 o 9 0 13 11.570 12.078 2.517 50.650 o 9 0 15 8.170 6.061 1.661 107.379 o 9 1 9 94.279 99.308 3.771 6.549 o 9 1 10 23.749 18.480 2.221 43.228 o 9 1 11 6.470 2.427 2.432 64.193 o 9 1 12 3.281 2.607 1.296 201.824 o 9 1 13 4.115 1.862 1.249 208.440 o 9 1 14 0.099 -0.520 1.044 392.944 o 9 1 15 2.883 0.339 0.843 428.005 o 9 2 9 23.196 24.714 2.288 39.799 o 9 2 10 60.110 62.224 3.343 12.330 o 9 2 11 35.784 39.539 2.579 24.688 o 9 2 12 0.018 0.478 1.440 206.013 o 9 2 13 11.977 12.110 2.050 66.815 o 9 2 14 23.372 19.548 2.151 44.441 o 9 3 9 17.032 11.620 2.543 45.304 o 9 3 10 17.254 18.823 2.791 37.367 o 9 3 11 6.699 8.389 2.094 77.028 o 9 3 12 124.615 132.412 5.460 3.756 o 9 3 13 0.368 2.954 1.399 202.602 o 9 4 9 14.428 12.511 1.850 70.569 o 9 4 10 0.296 0.623 2.639 61.543 o 9 4 11 8.359 6.850 1.769 96.576 o 9 4 12 19.390 21.933 2.125 47.882 o 9 5 9 0.333 -1.509 1.571 172.941 o 10 0 10 5.191 3.122 1.796 109.921 o 10 0 12 0.629 3.158 1.851 118.790 o 10 0 14 17.738 8.391 1.870 67.413 o 10 1 10 1.045 1.749 1.423 195.593 o 10 1 11 3.007 3.155 1.561 149.077 o 10 1 12 1.794 0.293 1.793 127.083 o 10 1 13 4.417 0.635 0.992 295.614 o 10 1 14 7.114 1.568 1.283 173.641 o 10 2 10 58.281 58.676 4.434 10.289 o 10 2 11 0.126 0.223 1.710 146.760 o 10 2 12 1.653 4.482 1.522 159.818 o 10 2 13 0.171 1.126 1.225 275.562 o 10 3 10 0.231 -1.566 1.989 108.606 o 10 3 11 0.490 -1.701 1.301 248.808 o 10 3 12 11.691 9.598 1.574 95.986 o 10 4 10 0.004 -1.920 1.007 426.017 o 11 0 11 0.000 -0.488 1.685 152.175 o 11 0 13 26.345 20.954 2.315 38.337 o 11 1 11 2.271 -1.318 1.205 258.827 o 11 1 12 2.204 -1.154 1.265 238.611 o 11 1 13 0.532 2.523 1.234 255.266 o 11 2 11 0.479 -0.624 1.410 212.558 o 11 2 12 1.496 0.863 1.257 244.866 o 12 0 12 29.845 28.264 2.471 31.429 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 1.331 _oxdiff_exptl_absorpt_empirical_full_min 0.870 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-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 N1 N 0.28075(10) 0.3168(2) 0.40510(9) 0.0591(4) Uani 1.000000 . O1 O 0.16112(12) 0.3231(3) 0.48040(11) 0.0900(5) Uani 1.000000 . H1 H 0.1993(16) 0.403(2) 0.4766(17) 0.1350(8) Uiso 1.000000 GR C25 C 0.53655(11) 0.8347(3) 0.30541(10) 0.0533(4) Uani 1.000000 . C27 C 0.60973(11) 1.1297(3) 0.26852(11) 0.0563(4) Uani 1.000000 . C26 C 0.58615(10) 1.0164(3) 0.32386(10) 0.0535(4) Uani 1.000000 . C12 C 0.51191(12) 0.7291(3) 0.36101(11) 0.0575(4) Uani 1.000000 . C15 C 0.61214(12) 1.0881(3) 0.39871(11) 0.0601(5) Uani 1.000000 . C9 C 0.22986(12) 0.1501(3) 0.40130(10) 0.0575(4) Uani 1.000000 . C22 C 0.58509(11) 1.0594(3) 0.19403(11) 0.0613(5) Uani 1.000000 . C1 C 0.34274(12) 0.3166(3) 0.36960(10) 0.0577(4) Uani 1.000000 . C10 C 0.39751(13) 0.4969(3) 0.37912(12) 0.0623(5) Uani 1.000000 . H10 H 0.38934(13) 0.5894(3) 0.41339(12) 0.0748(6) Uiso 1.000000 R C11 C 0.45786(12) 0.5456(3) 0.34480(11) 0.0612(5) Uani 1.000000 . H11 H 0.46617(12) 0.4590(3) 0.30878(11) 0.0734(6) Uiso 1.000000 R C2 C 0.35464(13) 0.1499(3) 0.32742(11) 0.0630(5) Uani 1.000000 . H2 H 0.39847(13) 0.1534(3) 0.30311(11) 0.0757(6) Uiso 1.000000 R C4 C 0.23714(12) -0.0233(3) 0.36041(11) 0.0610(5) Uani 1.000000 . C18 C 0.65815(12) 1.3115(3) 0.28748(13) 0.0644(5) Uani 1.000000 . C13 C 0.53915(13) 0.8036(3) 0.43336(11) 0.0655(5) Uani 1.000000 . H13 H 0.52406(13) 0.7331(3) 0.47045(11) 0.0786(6) Uiso 1.000000 R C24 C 0.51173(13) 0.7718(3) 0.22903(11) 0.0622(5) Uani 1.000000 . H24 H 0.47829(13) 0.6553(3) 0.21514(11) 0.0746(6) Uiso 1.000000 R C23 C 0.53568(13) 0.8773(3) 0.17687(11) 0.0666(5) Uani 1.000000 . H23 H 0.51943(13) 0.8296(3) 0.12826(11) 0.0799(6) Uiso 1.000000 R C3 C 0.30233(14) -0.0156(3) 0.32219(12) 0.0659(5) Uani 1.000000 . H3 H 0.30952(14) -0.1237(3) 0.29343(12) 0.0790(6) Uiso 1.000000 R C14 C 0.58764(14) 0.9779(3) 0.45188(11) 0.0677(5) Uani 1.000000 . H14 H 0.60426(14) 1.0225(3) 0.50089(11) 0.0812(6) Uiso 1.000000 R C8 C 0.16731(14) 0.1536(3) 0.44260(12) 0.0685(5) Uani 1.000000 . C21 C 0.61016(14) 1.1709(4) 0.14082(13) 0.0733(6) Uani 1.000000 . H21 H 0.59530(14) 1.1252(4) 0.09200(13) 0.0879(7) Uiso 1.000000 R C19 C 0.67980(14) 1.4185(4) 0.23185(15) 0.0763(6) Uani 1.000000 . H19 H 0.71030(14) 1.5394(4) 0.24354(15) 0.0915(7) Uiso 1.000000 R C20 C 0.65692(15) 1.3488(4) 0.15997(15) 0.0803(7) Uani 1.000000 . H20 H 0.67297(15) 1.4216(4) 0.12387(15) 0.0963(8) Uiso 1.000000 R C17 C 0.68307(14) 1.3771(3) 0.36325(14) 0.0745(6) Uani 1.000000 . H17 H 0.71498(14) 1.4958(3) 0.37632(14) 0.0894(7) Uiso 1.000000 R C5 C 0.18309(14) -0.1905(3) 0.36336(13) 0.0749(6) Uani 1.000000 . H5 H 0.18739(14) -0.3064(3) 0.33737(13) 0.0899(7) Uiso 1.000000 R C16 C 0.66151(14) 1.2714(4) 0.41569(13) 0.0731(6) Uani 1.000000 . H16 H 0.67905(14) 1.3181(4) 0.46443(13) 0.0878(7) Uiso 1.000000 R C6 C 0.12447(16) -0.1815(4) 0.40448(15) 0.0832(7) Uani 1.000000 . H6 H 0.08936(16) -0.2928(4) 0.40625(15) 0.0999(8) Uiso 1.000000 R C7 C 0.11583(15) -0.0106(4) 0.44377(14) 0.0811(6) Uani 1.000000 . H7 H 0.07487(15) -0.0082(4) 0.47090(14) 0.0973(8) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0599(8) 0.0545(9) 0.0657(9) -0.0034(7) 0.0232(7) 0.0027(7) O1 0.0984(12) 0.0867(12) 0.1038(12) -0.0157(9) 0.0588(10) -0.0163(10) C25 0.0460(8) 0.0521(10) 0.0631(10) 0.0030(7) 0.0184(7) 0.0013(8) C27 0.0421(8) 0.0568(10) 0.0731(11) 0.0049(7) 0.0222(8) 0.0035(9) C26 0.0423(8) 0.0539(10) 0.0656(10) 0.0046(7) 0.0180(7) 0.0015(8) C12 0.0503(9) 0.0560(10) 0.0667(11) 0.0023(8) 0.0185(8) 0.0038(8) C15 0.0490(9) 0.0637(11) 0.0666(11) -0.0007(8) 0.0160(8) -0.0054(9) C9 0.0545(9) 0.0556(10) 0.0604(10) -0.0033(8) 0.0143(8) 0.0057(8) C22 0.0480(9) 0.0667(12) 0.0732(12) 0.0060(8) 0.0244(8) 0.0097(9) C1 0.0582(10) 0.0531(10) 0.0627(10) 0.0025(8) 0.0194(8) 0.0069(8) C10 0.0643(10) 0.0526(10) 0.0729(12) -0.0014(8) 0.0250(9) 0.0038(9) C11 0.0603(10) 0.0565(11) 0.0686(11) 0.0006(9) 0.0224(9) 0.0049(9) C2 0.0600(10) 0.0614(11) 0.0702(11) 0.0041(9) 0.0234(9) 0.0032(9) C4 0.0581(10) 0.0546(11) 0.0640(11) -0.0017(8) 0.0089(8) 0.0024(8) C18 0.0460(9) 0.0584(11) 0.0931(14) 0.0012(8) 0.0276(9) 0.0046(10) C13 0.0640(11) 0.0703(13) 0.0623(11) -0.0031(10) 0.0193(9) 0.0069(9) C24 0.0612(10) 0.0586(11) 0.0689(11) -0.0041(9) 0.0228(9) -0.0046(9) C23 0.0660(11) 0.0758(14) 0.0618(11) 0.0004(10) 0.0249(9) -0.0022(10) C3 0.0702(11) 0.0552(11) 0.0702(12) 0.0053(9) 0.0182(9) -0.0052(9) C14 0.0648(11) 0.0766(14) 0.0594(11) -0.0043(10) 0.0151(9) -0.0036(10) C8 0.0643(11) 0.0715(13) 0.0724(12) -0.0076(10) 0.0244(9) 0.0002(10) C21 0.0623(11) 0.0862(15) 0.0772(13) 0.0054(11) 0.0298(10) 0.0142(11) C19 0.0592(11) 0.0666(13) 0.1093(18) -0.0018(10) 0.0350(12) 0.0106(12) C20 0.0661(12) 0.0840(16) 0.1006(17) 0.0043(11) 0.0400(12) 0.0301(13) C17 0.0606(11) 0.0640(13) 0.1011(16) -0.0105(10) 0.0276(11) -0.0130(12) C5 0.0712(12) 0.0578(12) 0.0865(15) -0.0099(10) 0.0096(11) -0.0008(10) C16 0.0632(11) 0.0751(14) 0.0796(13) -0.0133(10) 0.0193(10) -0.0145(11) C6 0.0700(13) 0.0731(15) 0.1008(17) -0.0213(11) 0.0170(12) 0.0100(13) C7 0.0694(12) 0.0859(16) 0.0920(16) -0.0148(12) 0.0304(11) 0.0090(13) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 2 148008 1147.32 1 0 0 3 3.81334 60.7544 1 0 0 4 643962 3473.06 1 0 0 5 -3.43758 87.9864 1 0 0 6 8836 513.06 1 0 0 7 -39.0114 93.7412 1 0 0 8 1340.32 241.158 1 0 0 9 -29.2229 88.9761 5 0 0 10 1793.08 211.877 5 0 0 11 -47.4154 71.6612 5 0 0 12 10.1624 88.5646 5 0 0 13 69.4943 96.0028 5 0 0 14 -8.76495 123.685 5 0 0 15 112.916 136.292 5 0 0 16 137.926 72.3051 14 0 0 16 101.038 61.2287 19 0 0 16 36.1788 127.76 5 0 0 17 49.4488 60.1726 14 0 0 18 -53.3182 68.0713 14 0 0 19 -39.248 64.5049 14 0 0 19 -52.4826 59.4443 11 0 0 20 -106.907 61.588 11 0 0 20 -20.4536 46.7792 14 0 0 21 -33.7039 43.5787 11 0 -1 0 15.2024 28.0938 2 0 -1 1 90450.3 913.735 2 0 -1 -1 91236.6 901.533 2 0 -1 2 13108.8 431.482 2 0 -1 3 873.488 144.629 2 0 -1 4 26363 828.224 2 0 1 4 26736.6 897.993 1 0 1 5 5522.21 447.727 1 0 1 6 35555.6 1206.54 1 0 1 7 65668.3 1762.38 1 0 1 8 52279.7 1683.06 1 0 -1 8 53953.1 983.623 3 0 -1 8 50496.3 1001.56 5 0 1 9 21577.6 1160.27 1 0 -1 9 23113.8 719.347 5 0 -1 10 5322.25 367.48 5 0 -1 11 22.2531 91.4075 5 0 -1 12 9357.38 555.564 5 0 -1 13 154.608 104.883 5 0 -1 14 8232.76 580.14 5 0 -1 15 2776.35 360.327 5 0 -1 16 4778.42 279.5 19 0 -1 16 5262.51 494.861 5 0 1 16 4971.6 263.776 14 0 1 17 3193.53 212.787 14 0 1 18 191.504 67.2002 14 0 1 19 313.755 81.4948 11 0 -1 19 242.425 75.1607 11 0 1 19 154.066 65.6694 14 0 1 20 25.1053 54.9692 11 0 1 20 127.911 58.8491 14 0 -1 20 -19.0268 52.073 11 0 1 21 614.96 80.8077 11 0 1 21 437.677 71.2921 14 0 -1 21 594.214 79.1739 11 0 -2 0 30483.6 632.206 2 0 -2 1 55138.3 912.169 2 0 -2 -1 55317.4 874.837 2 0 -2 2 9443.12 424.803 2 0 -2 -2 9394.07 404.957 2 0 -2 -3 5980.14 373.739 2 0 -2 3 5756.71 381.738 2 0 -2 4 1373.52 231.707 2 0 -2 -4 1225.13 208.357 2 0 -2 5 805.609 194.061 2 0 2 7 4273.4 268.091 6 0 2 7 4032.69 284.974 7 0 -2 7 3537.25 267.164 5 0 2 8 17854 574.412 6 0 2 8 18537.2 628.939 7 0 -2 8 18434.4 632.795 5 0 2 9 2743.04 259.399 7 0 -2 9 2618.11 255.03 5 0 2 9 2637.14 241.07 6 0 2 10 6298.67 404.777 7 0 -2 10 5572.89 404.29 5 0 -2 11 2968.32 312.973 5 0 -2 12 182.331 140.306 5 0 -2 13 613.563 184.568 5 0 -2 14 9196.23 623.731 5 0 2 15 225.972 85.3406 14 0 -2 15 167.381 80.253 19 0 -2 15 207.238 145.344 5 0 -2 16 1629.94 274.423 5 0 -2 16 1751.61 174.77 19 0 2 16 1943.22 173.383 14 0 -2 17 1734.84 152.771 17 0 2 17 1597.79 154.073 14 0 -2 18 1112.51 118.095 17 0 2 18 1119.74 132.92 14 0 2 19 -22.1573 56.4353 14 0 2 20 -6.81905 50.3303 14 0 3 -3 5424.56 312.061 4 0 3 3 5260.94 317.61 4 0 3 3 5166.35 317.3 7 0 3 4 2467.27 232.047 7 0 3 5 5214.63 338.53 7 0 3 5 5412.13 309.63 6 0 3 6 20275.7 697.627 7 0 3 6 19573.5 603.223 6 0 3 7 15602.8 566.202 6 0 3 7 16534.6 654.944 7 0 3 8 3617.02 329.255 7 0 3 8 3799.06 295.876 6 0 3 9 3.27209 95.7546 7 0 3 9 2.73499 75.3618 6 0 3 10 221.784 124.257 7 0 3 10 59.9522 79.0488 6 0 3 11 2831.99 322.938 7 0 3 12 696.1 179.74 7 0 -3 12 736.894 175.198 5 0 -3 13 56.4433 103.381 5 0 -3 14 226.075 131.041 5 0 3 14 250.132 82.139 8 0 3 14 409.564 93.1318 14 0 3 15 54.6196 59.4409 8 0 3 15 -24.5047 64.4566 14 0 3 16 36.3094 60.0254 8 0 -3 16 77.4491 75.2883 17 0 3 17 273.214 74.6779 14 0 -3 17 197.784 75.9633 17 0 3 17 246.182 65.454 8 0 3 18 50.5052 42.4185 8 0 -3 18 -32.0188 63.7855 17 0 3 18 84.4773 67.4798 14 0 3 19 734.418 93.152 14 0 -3 19 728.093 89.874 17 0 4 0 132.198 102.725 4 0 4 1 35784.4 950.51 4 0 4 -1 36853.1 952.917 4 0 4 -2 3600.26 306.707 4 0 4 2 3765.52 315.922 4 0 4 2 3549.04 295.212 7 0 4 3 8677.11 479.243 7 0 4 -3 9056.1 482.021 4 0 4 4 930.349 187.305 7 0 4 -4 815.537 167.58 4 0 4 5 -26.2588 117.88 7 0 4 -5 228.483 102.222 4 0 4 6 435.618 155.139 7 0 4 -6 498.23 141.407 4 0 4 7 1351.18 240.45 7 0 4 -7 1153.26 213.133 4 0 4 -8 -120.05 114.052 4 0 4 8 -57.6585 127.475 7 0 4 9 5100.19 451.235 7 0 4 10 4059.46 410.895 7 0 4 11 5038.27 267.782 8 0 4 11 5189.06 484.748 7 0 4 12 505.025 178.739 7 0 4 12 291.853 88.572 8 0 -4 12 449.416 99.531 17 0 4 13 329.879 158.375 7 0 4 13 302.079 89.0957 8 0 -4 13 416.411 102.12 17 0 4 14 690.811 112.736 8 0 -4 14 690.794 114.553 17 0 -4 15 832.58 119.738 17 0 4 15 802.359 117.719 8 0 4 16 346.606 78.4395 14 0 -4 16 499.426 92.5524 17 0 4 16 421.972 88.893 8 0 4 17 53.9144 55.0153 8 0 -4 17 69.9823 59.1793 17 0 4 17 157.355 56.1137 14 0 4 18 17.8606 37.6441 8 0 -4 18 88.4067 54.5843 17 0 4 18 35.3061 39.6758 14 0 5 0 52.9939 85.756 4 0 5 -1 13.3637 86.7529 4 0 5 1 160.959 146.351 4 0 5 -2 18514.2 793.554 4 0 5 -3 130.338 93.1472 4 0 5 -4 13.2423 95.8729 4 0 5 4 35.9367 98.3672 7 0 5 5 1246.97 239.963 7 0 5 6 156.988 143.988 7 0 5 7 -32.9174 119.554 7 0 5 8 1954.21 310.735 7 0 5 8 1731.51 160.374 13 0 5 9 21362.8 538.99 13 0 5 9 21727.2 542.665 8 0 5 9 22797.3 997.98 7 0 5 10 391.121 96.3807 13 0 5 10 280.435 150.826 7 0 5 10 458.13 95.1207 8 0 5 11 332.075 81.3668 13 0 5 11 373.015 83.4455 8 0 5 12 28.352 58.385 13 0 5 12 -73.1737 63.6833 8 0 -5 12 -20.2724 73.7241 17 0 5 13 418.13 83.1498 8 0 5 13 268.882 71.5797 13 0 -5 13 328.366 80.1108 17 0 -5 14 130.823 69.0797 17 0 5 14 36.1624 54.2539 8 0 -5 15 528.406 88.2569 17 0 5 15 739.58 96.4743 8 0 -5 16 27.4463 47.8203 17 0 5 16 182.138 55.157 8 0 6 0 31457.2 609.123 9 0 6 -1 2935.12 192.931 9 0 6 1 2940.09 194.798 9 0 6 2 422.993 87.679 13 0 6 2 437.236 87.8679 9 0 6 -2 450.508 88.3027 9 0 6 3 1939.68 162.1 9 0 6 3 1743.11 156.182 13 0 6 -3 1674.6 147.816 9 0 6 -4 5180.33 253.583 9 0 6 4 5748.52 276.395 13 0 6 5 6109.01 283.109 13 0 6 -5 6099.15 269.434 9 0 6 -6 1698.99 146.385 9 0 6 6 1644.56 155.175 13 0 6 -7 4114.9 218.213 9 0 6 7 4064.7 239.433 13 0 6 -8 711.639 97.2793 9 0 6 8 841.384 118.911 13 0 6 9 -11.7508 60.0486 13 0 6 10 -54.1322 58.4266 13 0 6 11 95.0461 56.0627 13 0 6 12 195.554 56.147 8 0 6 12 197.621 61.2517 13 0 6 13 121.344 47.9824 8 0 6 13 45.8682 42.0239 13 0 7 0 24.032 52.3819 9 0 7 -1 1410.08 125.72 9 0 7 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991.803 217.511 5 -5 -3 14 854.269 119.842 19 -5 3 14 742.301 192.808 7 -5 3 13 273.004 149.988 7 -5 -3 13 150.461 99.1217 3 -5 -3 13 361.8 146.428 5 -5 3 12 3472.18 370.545 7 -5 -3 12 3498.67 346.484 3 -5 3 11 261.664 148.689 7 -5 -3 11 144.822 109.875 3 -5 -3 10 6505.26 423.429 3 -5 3 10 6003.92 448.409 7 -5 -3 9 2699.03 258.574 3 -5 3 9 2490.29 285.82 7 -5 3 8 57.2783 80.4614 7 -5 3 7 689.494 165.028 7 -5 3 6 2411.13 245.682 7 -5 3 5 356.458 105.756 7 5 3 -5 243.257 101.983 4 -5 -3 4 32522.8 1415.2 2 5 3 -4 29752.6 841.157 4 -5 -3 3 19298.3 1078.51 2 5 3 -3 18054.5 644.099 4 5 3 -2 5519.9 357.517 6 -5 -3 2 4430.6 512.447 2 5 3 -2 4976.87 342.169 4 5 3 -1 1399.2 190.361 6 5 3 -1 1174.08 173.704 4 -5 -3 1 819.783 239.358 2 -5 -3 0 33429.8 1443.01 2 5 3 0 31551.3 855.848 7 5 3 0 32843.8 864.106 4 5 3 0 33020.7 874.533 6 -5 -3 -1 14097.5 951.128 2 5 3 1 15835.8 619.82 7 5 3 1 15192.5 591.414 4 5 3 1 14913.8 592.595 6 -5 -3 -2 4026.88 520.079 2 5 3 2 3946.35 316.056 6 5 3 2 4027.23 325.9 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13 679.213 113.513 8 -5 4 13 446.553 171.328 7 -5 4 12 -4.79143 57.206 8 -5 4 12 75.9104 110.167 7 -5 4 11 917.821 220.887 7 -5 4 10 63.4718 107.063 7 5 4 -10 -85.2803 134.386 4 5 4 -9 2516.73 332.512 4 -5 4 9 1855.44 275.317 7 -5 4 8 911.841 192.274 7 5 4 -8 948.704 210.727 4 -5 4 7 102.948 106.36 7 5 4 -7 179.109 116.635 4 5 4 -6 4795.78 408.856 4 5 4 -5 6.2958 84.3976 4 5 4 -4 1985.56 260.094 6 5 4 -4 1633.23 246.394 4 5 4 -3 101.954 105.438 6 5 4 -3 132.266 101.476 4 5 4 -2 1822.15 244.363 6 5 4 -2 1180.51 210.26 4 5 4 -1 290.54 117.462 6 5 4 -1 205.659 112.256 4 5 4 0 4927.77 392.5 7 5 4 0 4849.59 398.252 4 5 4 0 4925.78 390.028 6 5 4 1 266.148 127.014 6 5 4 1 309.751 154.539 7 5 4 1 337.36 130.96 4 5 4 2 247.102 116.898 7 5 4 2 394.285 132.187 6 5 4 3 5.73097 97.3996 6 5 4 3 14.866 102.286 7 5 4 4 732.615 180.2 6 5 4 4 886.877 200.715 7 5 4 5 1231.81 223.516 6 5 4 5 829.453 190.031 7 5 4 6 2660.7 330.173 7 5 4 6 3091.46 342.557 6 5 4 7 7972.83 565.11 7 5 4 7 8698.05 564.921 6 5 4 8 8314.33 322.309 14 5 4 8 8232.7 330.07 8 5 4 8 8855.23 596.394 7 5 -4 8 9084.96 334.548 17 5 4 8 8960.14 566.931 6 5 4 8 8950.79 347.154 13 5 4 9 -15.0167 62.8191 13 5 4 9 1.42094 64.5563 14 5 4 9 7.59911 55.8016 8 5 4 9 -103.38 158.509 7 5 -4 9 -136.814 83.7758 17 5 4 9 1.08945 105.755 6 5 4 10 838.358 122.19 13 5 4 10 841.776 116.38 8 5 -4 10 714.699 119.526 17 5 4 10 592.245 99.3137 14 5 4 11 974.451 127.07 8 5 -4 11 901.792 131.44 17 5 4 11 826.635 118.039 14 5 4 12 1947.1 162.128 8 5 4 12 1897.62 158.516 14 5 4 13 74.7497 60.1589 14 5 4 14 223.913 64.3294 14 5 4 15 232.017 63.0401 14 -5 5 17 837.505 89.4426 8 -5 5 16 1562.16 130.745 8 -5 5 15 42.2272 55.2866 8 -5 5 14 562.947 99.9613 8 -5 5 13 151.222 72.3206 8 -5 5 12 526.615 105.347 8 -5 5 11 175.795 77.2001 8 5 5 -10 7812.84 591.802 4 -5 5 10 7308.99 321.881 8 -5 5 10 7024.08 556.234 7 -5 5 10 7401.5 304.026 13 -5 5 9 3173.96 210.703 13 5 5 -9 3183.98 376.321 4 -5 5 9 3013.44 365.408 7 -5 5 9 2791.17 201.511 8 -5 5 8 7302.91 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75.9243 13 -5 6 11 287.976 73.9073 8 -5 6 10 8728.08 314.277 13 -5 6 9 355.452 86.0575 13 -5 6 8 135.853 68.4325 13 -5 6 7 5887.64 276.801 13 -5 6 6 648.994 103.731 13 -5 6 5 108.906 62.0488 13 -5 6 4 -5.57665 73.4555 13 -5 6 3 286.185 88.9031 13 -5 6 3 379.881 83.01 9 -5 6 2 25.4461 61.9389 13 -5 6 2 -4.28573 47.9449 9 -5 6 1 894.911 120.69 13 -5 6 1 828.79 106.137 9 -5 6 0 93.9816 67.1889 13 -5 6 0 107.886 56.7489 9 -5 6 -1 380.027 88.7182 13 -5 6 -1 494.794 91.1759 9 -5 6 -2 1850.27 154.68 9 -5 6 -3 473.705 87.392 9 5 6 4 208.012 74.4752 13 -5 6 -4 442.079 87.2745 9 -5 6 -5 115.921 58.8061 9 5 6 5 69.8076 56.0155 13 5 6 6 -66.0692 55.5025 13 -5 6 -6 -12.7508 64.7191 9 5 6 7 -11.7811 55.9799 13 -5 6 -7 -95.0646 57.1403 9 5 6 8 15.3132 51.3449 13 -5 6 -8 -88.1952 62.0821 9 -5 6 -9 17.147 47.9349 9 -5 6 -10 143.509 51.3151 9 5 -6 10 142.523 62.8761 18 -5 7 10 95.8017 43.7019 13 -5 7 9 -14.545 43.3538 13 -5 7 8 78.0045 51.3597 13 -5 7 7 655.224 85.5564 13 -5 7 6 117.644 60.9296 13 -5 7 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575.657 147.406 6 6 -2 9 902.876 200.834 5 6 2 10 7836.62 510.847 6 6 -2 10 8530.86 574.007 5 6 -2 11 10481.3 650.122 5 6 2 11 11432.7 379.539 14 6 -2 12 4406.81 423.175 5 6 2 12 5123.39 257.492 14 6 2 13 -27.7902 69.6014 14 6 2 14 -52.9593 65.3176 14 6 -2 15 79.3909 66.6314 16 6 2 15 201.357 69.9854 14 6 -2 16 -50.7708 54.2856 16 6 2 16 114.009 50.8699 14 6 -2 17 37.774 46.688 16 6 2 17 15.6271 41.345 14 -6 -3 20 69.2267 48.5493 19 -6 -3 19 32.247 48.6535 19 -6 -3 18 288.443 77.1778 19 -6 -3 17 200.599 75.0648 19 -6 -3 16 909.718 122.905 19 -6 3 16 1011.93 120.46 8 -6 -3 15 2869.79 199.041 19 -6 3 15 3119.73 209.729 8 -6 -3 15 3111.15 369.268 5 -6 3 15 2790.53 352.075 7 -6 -3 15 2836.64 345.442 3 -6 -3 14 635.611 178.747 3 -6 3 14 981.141 229.254 7 -6 -3 14 782.473 114.427 19 -6 -3 14 1279.72 261.301 5 -6 3 14 825.667 122.358 8 -6 3 13 1017.03 228.816 7 -6 -3 13 832.25 192.212 3 -6 -3 12 166.276 106.701 3 -6 3 12 87.2306 100.209 7 -6 3 11 261.638 150.436 7 -6 -3 11 278.533 130.394 3 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1076.75 155.311 7 5 2 3 112.596 94.2182 6 5 -2 3 -19.6312 83.2366 5 -5 -2 -3 106.184 170.013 2 5 2 3 71.1935 144.837 1 5 2 3 195.663 100.038 7 5 2 4 17015.6 1118.27 1 5 2 4 18096.3 613.821 7 5 -2 4 17726.6 588.804 5 -5 -2 -4 16889 1081.28 2 5 2 4 17365.7 606.757 6 5 -2 5 63606.8 1182.87 5 5 2 5 66573.6 1212.56 7 5 2 5 64620.4 1200.35 6 5 2 6 93.454 102.343 6 5 -2 6 -6.35028 92.2632 5 5 2 7 1492.2 215.662 6 5 -2 7 1926.99 244.5 5 5 -2 8 24233.6 855.38 5 5 2 8 24232.2 808.77 6 5 -2 9 16582.1 748.947 5 5 2 9 16845 708.373 6 5 -2 10 3477.44 365.173 5 5 2 10 3229.6 324.808 6 5 -2 11 852.894 197.161 5 5 2 12 2004.44 172.688 8 5 -2 12 1985.5 295.225 5 5 2 12 1824.54 165.734 14 5 -2 13 1985.16 300.151 5 5 2 13 2009.46 174.351 14 5 2 14 1193.57 133.947 14 5 2 15 285.159 78.1881 14 5 2 16 866.219 103.942 14 5 -2 17 -41.6742 56.2244 16 5 2 17 70.3684 49.6246 14 -5 -3 20 31.3311 43.9781 19 -5 -3 19 -18.6291 49.7164 19 -5 -3 18 61.8389 63.7338 19 -5 3 17 -30.1088 55.3753 8 -5 -3 17 -14.5723 55.1415 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44.8334 14 -5 4 19 24.9383 37.2415 8 -5 -4 19 112.902 53.2748 17 -5 4 18 1906.82 137.843 8 -5 -4 18 2444.26 153.505 17 -5 4 17 576.161 91.1044 8 -5 4 16 1349.34 137.72 8 -5 4 15 700.319 115.505 8 -5 4 14 -98.8431 80.726 8 -5 4 13 679.213 113.513 8 -5 4 13 446.553 171.328 7 -5 4 12 -4.79143 57.206 8 -5 4 12 75.9104 110.167 7 -5 4 11 917.821 220.887 7 -5 4 10 63.4718 107.063 7 5 4 -10 -85.2803 134.386 4 5 4 -9 2516.73 332.512 4 -5 4 9 1855.44 275.317 7 -5 4 8 911.841 192.274 7 5 4 -8 948.704 210.727 4 -5 4 7 102.948 106.36 7 5 4 -7 179.109 116.635 4 5 4 -6 4795.78 408.856 4 5 4 -5 6.2958 84.3976 4 5 4 -4 1985.56 260.094 6 5 4 -4 1633.23 246.394 4 5 4 -3 101.954 105.438 6 5 4 -3 132.266 101.476 4 5 4 -2 1822.15 244.363 6 5 4 -2 1180.51 210.26 4 5 4 -1 290.54 117.462 6 5 4 -1 205.659 112.256 4 5 4 0 4927.77 392.5 7 5 4 0 4849.59 398.252 4 5 4 0 4925.78 390.028 6 5 4 1 266.148 127.014 6 5 4 1 309.751 154.539 7 5 4 1 337.36 130.96 4 5 4 2 247.102 116.898 7 5 4 2 394.285 132.187 6 5 4 3 5.73097 97.3996 6 5 4 3 14.866 102.286 7 5 4 4 732.615 180.2 6 5 4 4 886.877 200.715 7 5 4 5 1231.81 223.516 6 5 4 5 829.453 190.031 7 5 4 6 2660.7 330.173 7 5 4 6 3091.46 342.557 6 5 4 7 7972.83 565.11 7 5 4 7 8698.05 564.921 6 5 4 8 8314.33 322.309 14 5 4 8 8232.7 330.07 8 5 4 8 8855.23 596.394 7 5 -4 8 9084.96 334.548 17 5 4 8 8960.14 566.931 6 5 4 8 8950.79 347.154 13 5 4 9 -15.0167 62.8191 13 5 4 9 1.42094 64.5563 14 5 4 9 7.59911 55.8016 8 5 4 9 -103.38 158.509 7 5 -4 9 -136.814 83.7758 17 5 4 9 1.08945 105.755 6 5 4 10 838.358 122.19 13 5 4 10 841.776 116.38 8 5 -4 10 714.699 119.526 17 5 4 10 592.245 99.3137 14 5 4 11 974.451 127.07 8 5 -4 11 901.792 131.44 17 5 4 11 826.635 118.039 14 5 4 12 1947.1 162.128 8 5 4 12 1897.62 158.516 14 5 4 13 74.7497 60.1589 14 5 4 14 223.913 64.3294 14 5 4 15 232.017 63.0401 14 -5 5 17 837.505 89.4426 8 -5 5 16 1562.16 130.745 8 -5 5 15 42.2272 55.2866 8 -5 5 14 562.947 99.9613 8 -5 5 13 151.222 72.3206 8 -5 5 12 526.615 105.347 8 -5 5 11 175.795 77.2001 8 5 5 -10 7812.84 591.802 4 -5 5 10 7308.99 321.881 8 -5 5 10 7024.08 556.234 7 -5 5 10 7401.5 304.026 13 -5 5 9 3173.96 210.703 13 5 5 -9 3183.98 376.321 4 -5 5 9 3013.44 365.408 7 -5 5 9 2791.17 201.511 8 -5 5 8 7302.91 312.245 13 5 5 -8 7285.83 569.979 4 -5 5 8 6894.13 307.61 8 -5 5 7 673.458 115.369 13 5 5 -7 775.7 220.829 4 5 5 -6 13753.9 763.433 4 5 5 -5 2313.22 318.38 4 5 5 -4 1374.41 257.13 4 5 5 -3 724.466 216.056 4 5 5 -2 7275.34 547.356 4 5 5 -1 1529.05 237.676 6 5 5 -1 1451.64 254.576 4 5 5 0 1669.38 247.626 6 5 5 0 1684.81 279.175 4 5 5 1 -55.4556 84.5221 6 5 5 2 862.28 184.066 6 5 5 3 1768.65 273.632 6 5 5 3 1874.12 300.813 7 5 5 4 2379.53 306.166 6 5 5 4 2272.28 318.254 7 5 5 4 2298.36 175.101 13 5 5 5 3643.14 394.619 7 5 5 5 4047.81 391.046 6 5 5 5 4140.34 233.822 13 5 5 6 405.141 141.638 6 5 5 6 245.588 77.544 13 5 5 6 87.5642 131.864 7 5 5 7 -95.4094 61.9571 13 5 5 8 1728.06 160.654 13 5 5 9 1437.62 134.107 14 5 5 9 1525.51 151.218 13 5 5 10 357.819 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-3.78445 49.832 19 -15 -1 6 426.408 76.2717 19 15 -1 -6 432.932 100.539 18 -15 -1 5 3560.03 198.225 19 15 -1 -5 3594.7 239.736 18 -15 -1 4 6285.56 263.649 19 15 1 -4 6213.52 259.386 16 -15 -1 3 5120.34 236.543 19 15 1 -3 4972.82 233.935 16 15 -1 -2 409.801 100.034 10 15 1 -2 412.608 97.0274 10 15 1 -2 277.069 85.9912 16 15 -1 -1 4558.89 234.746 10 15 1 -1 4350.96 227.14 10 15 1 -1 4816.37 230.546 16 15 -1 0 757.003 110.729 10 15 1 0 607.811 101.196 10 15 1 0 779.268 106.768 16 15 -1 1 891.765 113.076 10 15 1 1 1004.45 120.366 10 15 1 1 1164.97 118.829 16 15 -1 2 109.208 58.3625 10 15 1 2 143.937 73.5687 10 15 1 2 62.9357 59.3333 16 15 -1 3 286.483 67.6798 10 15 1 3 304.34 75.4706 10 15 1 3 256.12 68.5165 16 15 -1 4 55.8742 55.536 10 15 1 4 11.1799 56.673 10 15 1 4 178.591 60.1037 16 15 -1 5 208.669 59.3279 10 15 1 5 51.8424 52.8395 10 15 1 5 183.488 59.9947 16 15 -1 6 -30.5195 45.7804 10 15 1 6 32.3999 45.0531 10 15 1 6 -31.3768 48.3971 16 -15 -2 16 1703.59 116.276 19 -15 2 16 1496.11 108.293 15 -15 -2 15 2387.76 142.446 19 -15 2 15 2031.73 136.027 15 -15 -2 14 1862.55 132.256 19 -15 -2 13 -44.5048 60.3052 19 15 2 -12 266.568 62.537 12 -15 -2 12 322.484 74.0259 19 15 2 -11 280.573 61.9902 12 -15 -2 11 349.139 71.4166 19 15 2 -10 -36.2706 47.3004 12 -15 -2 10 -18.9627 49.7824 19 15 2 -9 1301.78 123.624 12 -15 -2 9 1217.27 121.937 19 15 2 -8 1297.05 127.621 12 -15 -2 8 1277.85 125.285 19 15 2 -7 13070.3 383.632 12 -15 -2 7 12926.4 367.965 19 15 -2 -7 13289 455.829 18 15 2 -6 700.772 102.901 12 -15 -2 6 722.106 95.7674 19 15 -2 -6 630.308 119.669 18 -15 -2 5 311.128 69.4194 19 15 -2 -5 373.497 105.796 18 -15 -2 4 924.145 104.874 19 15 -2 -4 1040.7 137.623 18 15 2 -4 1031.4 113.014 16 -15 -2 3 2123.63 151.373 19 15 -2 -3 1867.48 174.317 18 -15 -2 2 1327.83 121.569 19 15 -2 -2 1183.89 143.906 18 15 2 -2 1390.41 133.213 16 -15 -2 1 202.891 63.9225 19 15 -2 -1 145.979 62.2916 18 15 2 -1 120.164 69.1401 16 15 2 0 96.5961 67.8898 16 15 2 1 269.261 82.295 16 15 2 2 387.995 78.4918 16 15 2 3 -22.1974 56.1872 16 15 2 4 334.925 72.3318 16 15 2 5 -96.079 54.5244 16 15 2 6 10.7411 41.8384 16 -15 -3 14 56.341 39.8617 19 -15 3 14 99.5129 45.8018 8 -15 -3 13 32.7197 41.7007 19 -15 3 13 134.372 49.3667 8 -15 -3 12 23.4855 41.221 19 15 3 -11 451.31 81.2456 12 -15 -3 11 408.971 69.9138 19 15 3 -10 534.301 84.4397 12 -15 -3 10 672.329 84.6528 19 15 3 -9 -56.3642 53.9676 12 -15 -3 9 54.5776 49.3727 19 15 3 -8 800.856 98.4646 12 -15 -3 8 710.116 87.6406 19 15 3 -7 1126.37 118.414 12 -15 -3 7 1016.31 105.695 19 15 -3 -7 1080.27 137.024 18 15 3 -6 2032.33 154.333 12 -15 -3 6 1864.35 133.96 19 15 -3 -6 1785.96 172.02 18 15 3 -5 327.064 74.364 12 -15 -3 5 254.826 58.9003 19 15 -3 -5 338.004 95.4345 18 -15 -3 4 15.7775 40.7801 19 15 -3 -4 -52.0299 71.5828 18 -15 -3 3 742.767 88.6884 19 15 -3 -3 806.869 123.48 18 -15 -3 2 104.996 48.0858 19 15 -3 -2 105.307 76.5944 18 15 3 -2 55.5193 67.1991 16 -15 -3 1 297.835 62.7221 19 15 -3 -1 394.735 87.5552 18 15 3 -1 405.662 77.0607 16 15 -3 0 517.176 97.1399 18 15 3 0 576.752 89.4109 16 15 -3 1 315.27 80.0091 18 15 3 1 358.817 71.3589 16 15 -3 2 102.345 55.8401 18 15 3 2 377.895 71.1285 16 15 -3 3 -62.4775 54.9891 18 15 3 3 -1.0126 44.466 16 15 3 4 232.431 53.6391 16 -15 4 12 281.405 57.7949 8 -15 4 11 85.663 43.0127 8 15 4 -10 -15.5865 40.5002 12 -15 4 10 14.1082 43.1968 8 15 4 -9 101.175 49.5462 12 15 4 -8 217.859 59.2962 12 15 4 -7 67.2015 48.5114 12 15 4 -6 219.05 57.5083 12 15 -4 -6 297.516 84.4591 18 15 4 -5 619.481 81.8514 12 15 -4 -5 726.815 111.101 18 15 4 -4 450.03 73.9681 12 15 -4 -4 587.706 98.697 18 -15 4 3 81.6484 54.0272 13 15 4 -3 38.1743 45.9927 12 15 -4 -3 167.108 77.684 18 -15 4 2 7476.95 249.131 13 15 4 -2 7878.79 240.941 12 15 4 -1 5073.25 191.89 12 15 -4 -1 7418.9 269.902 18 15 4 0 371.385 59.0057 12 15 -4 0 601.907 91.7598 18 15 -4 1 1103.44 103.057 18 -16 0 16 191.6 50.4116 15 -16 0 15 -47.6186 42.8936 15 -16 0 14 788.863 90.0656 15 -16 0 13 -110.353 52.9688 15 -16 0 12 28.6804 45.7648 19 -16 0 11 3.26746 41.7691 19 -16 0 10 2723.18 159.208 19 -16 0 9 41.6832 50.9004 19 -16 0 8 7.04311 40.7055 19 -16 0 7 68.4771 42.5426 19 -16 0 6 557.87 83.3308 19 -16 0 5 -26.1636 47.0587 19 -16 0 4 825.63 98.8517 19 -16 0 3 78.0327 49.2045 19 -16 0 2 1718.52 135.14 19 16 0 -1 -68.1392 68.9722 10 16 0 0 7107.81 269.489 10 16 0 1 6.71382 57.5035 10 16 0 2 682.928 90.8628 10 16 0 3 10.4691 54.185 10 16 0 4 -91.4114 58.4295 10 16 0 5 -81.3293 52.6121 10 -16 -1 16 365.601 56.0972 19 -16 1 16 456.206 63.5395 15 -16 -1 15 73.1274 41.2279 19 -16 -1 15 -7.15382 38.0555 15 -16 1 15 -23.9015 38.1609 15 -16 -1 14 1051.98 96.848 19 -16 1 14 1037.83 103.599 15 -16 -1 13 48.9559 40.0598 19 -16 -1 12 498.251 75.9465 19 -16 -1 11 238.524 60.5968 19 -16 -1 10 55.9819 54.2849 19 -16 -1 9 2594.55 164.009 19 -16 -1 8 170.029 60.1646 19 -16 -1 7 845.97 99.4304 19 -16 -1 6 806.424 99.7559 19 -16 -1 5 524.88 84.3884 19 -16 -1 4 69.6367 52.1913 19 -16 -1 3 864.526 102.099 19 -16 -1 2 762.428 97.8289 19 16 1 -2 875.514 102.499 16 -16 -1 1 2875.98 169.316 19 16 1 -1 3062.01 170.386 16 16 -1 0 3530.63 185.471 10 16 1 0 3305.59 183.708 10 16 1 0 3382.35 179.605 16 16 -1 1 685.597 93.1355 10 16 1 1 859.377 102.195 10 16 1 1 736.832 93.2419 16 16 -1 2 2082.5 136.662 10 16 1 2 1999.17 135.501 10 16 1 2 2176.16 136.536 16 16 -1 3 1815.34 121.979 10 16 1 3 1798.31 125.859 10 16 1 3 1974.18 125.738 16 16 -1 4 256.689 58.2849 10 16 1 4 263.917 59.1483 10 16 1 4 378.588 63.5768 16 -16 -2 15 2832.7 137.462 19 -16 2 15 2604.84 136.764 15 -16 -2 14 75.2689 41.2124 19 -16 -2 13 180.778 55.8268 19 -16 -2 12 -17.461 47.5204 19 16 2 -11 -108.179 50.811 12 -16 -2 11 -0.65742 46.6662 19 16 2 -10 284.459 61.5219 12 -16 -2 10 242.379 65.5556 19 16 2 -9 1064.79 100.58 12 -16 -2 9 1157.12 110.023 19 16 2 -8 150.048 57.2837 12 -16 -2 8 47.4178 45.6016 19 16 2 -7 4487.76 207.899 12 -16 -2 7 4359.71 205.182 19 16 2 -6 3158.54 180.154 12 -16 -2 6 3004.55 171.454 19 16 2 -5 57.6451 49.5721 12 -16 -2 5 -48.9591 50.9996 19 16 -2 -5 8.69662 74.4816 18 -16 -2 4 25.6632 47.4694 19 16 -2 -4 114.768 64.6438 18 -16 -2 3 15.8631 44.5237 19 16 -2 -3 21.8937 62.7596 18 16 2 -3 -2.98224 54.4073 16 -16 -2 2 55.4387 46.947 19 16 -2 -2 17.7291 61.7482 18 16 2 -2 88.497 60.4019 16 -16 -2 1 67.2524 46.2792 19 16 2 -1 -29.2251 61.1192 16 -16 -2 0 196.792 52.1533 19 16 2 0 201.998 66.8455 16 -16 -2 -1 224.419 51.5376 19 16 2 1 303.893 68.1686 16 -16 -2 -2 103.281 45.434 19 16 2 2 69.6967 50.946 16 -16 -2 -3 14.0155 32.0245 19 16 2 3 -14.3293 41.3824 16 -16 -3 12 -45.0656 40.8853 19 -16 3 12 40.3902 37.2293 8 16 3 -11 -6.24194 40.8516 12 -16 -3 11 12.5313 36.2186 19 16 3 -10 284.751 61.1987 12 -16 -3 10 242.756 57.0101 19 16 3 -9 82.6651 47.9059 12 -16 -3 9 119.638 47.1773 19 16 3 -8 111.961 52.6982 12 -16 -3 8 114.425 45.8564 19 16 3 -7 -41.6151 46.6205 12 -16 -3 7 -9.06111 40.8871 19 16 3 -6 47.467 48.6071 12 -16 -3 6 2.6797 36.3395 19 16 3 -5 42.9525 51.0296 12 -16 -3 5 -9.87327 36.1663 19 16 -3 -5 -94.6912 76.9836 18 16 3 -4 11.7246 45.7401 12 -16 -3 4 -11.6299 34.6161 19 16 -3 -4 -33.4417 65.3028 18 16 3 -3 179.873 59.2869 12 -16 -3 3 189.419 49.5689 19 16 -3 -3 165.997 72.838 18 -16 -3 2 374.18 58.2455 19 16 -3 -2 300.367 77.9405 18 16 -3 -1 1332.82 124.47 18 16 -3 0 79.8015 56.5592 18 16 3 1 443.001 65.026 16 16 4 -7 5.19497 34.5358 12 16 4 -6 679.866 72.5701 12 16 4 -5 55.614 38.7596 12 16 -4 -4 -14.404 53.3488 18 -17 0 14 -67.4282 40.4372 15 -17 0 13 18.396 33.3879 15 -17 0 12 26.0529 37.2743 15 -17 0 11 84.4424 40.0783 19 -17 0 10 36.687 37.1349 19 -17 0 9 539.404 69.6609 19 -17 0 8 9.74945 42.1234 19 -17 0 7 1102.28 99.7962 19 -17 0 6 -26.3855 41.214 19 -17 0 5 34.7958 36.643 19 -17 0 4 -23.5899 35.8589 19 -17 0 3 52.1836 43.3567 19 -17 0 2 49.3993 39.3943 19 -17 0 1 1258.53 100.841 19 -17 0 0 54.4663 45.0139 19 -17 0 -1 1563.07 103.842 19 -17 0 -2 55.7938 37.3099 19 -17 -1 14 728.406 73.1972 19 -17 1 14 815.067 80.6883 15 -17 -1 13 136.432 43.4638 19 -17 1 13 182.694 48.8387 15 -17 -1 12 32.3178 37.1813 19 -17 -1 11 -47.1075 43.4089 19 -17 -1 10 428.544 68.0234 19 -17 -1 9 87.0374 47.8826 19 -17 -1 8 3075.63 164.414 19 -17 -1 7 -0.06267 44.5845 19 -17 -1 6 2289.91 142.971 19 -17 -1 5 209.173 57.1643 19 -17 -1 4 93.5939 46.4145 19 -17 -1 3 24.023 42.3214 19 -17 -1 2 2244.21 136.551 19 -17 -1 1 1354.45 107.737 19 -17 -1 0 3521.12 157.593 19 -17 -1 -1 222.204 47.1576 19 17 1 1 230.646 52.4914 16 -17 -1 -2 392.551 56.9801 19 -17 -2 12 -43.5455 38.5528 19 -17 -2 11 573.549 71.0812 19 -17 -2 10 784.445 82.8448 19 17 2 -9 2817.3 145.305 12 -17 -2 9 2953.57 153.462 19 17 2 -8 11950.4 297.718 12 -17 -2 8 11843.9 298.204 19 17 2 -7 356.704 62.7412 12 -17 -2 7 608.123 79.4257 19 17 2 -6 1632.9 117.884 12 -17 -2 6 1753.69 122.249 19 17 2 -5 -85.2117 50.2659 12 -17 -2 5 26.515 39.6589 19 17 2 -4 -12.4627 43.3696 12 -17 -2 4 60.7676 42.6308 19 17 2 -3 -16.1712 44.0106 12 -17 -2 3 -18.5935 38.2002 19 -17 -2 2 29.434 37.2367 19 -17 -2 1 308.803 55.0781 19 -17 -2 0 28.1273 30.7943 19 17 2 0 16.6962 41.633 16 17 3 -8 -8.05663 34.5389 12 17 3 -7 100.35 44.4121 12 -17 -3 7 51.0403 34.3321 19 17 3 -6 -37.1683 41.4241 12 17 3 -5 0.24443 36.691 12 17 3 -4 189.341 47.2599 12 -18 0 9 -23.8065 33.5975 19 -18 0 8 74.195 36.133 19 -18 0 7 -1.60534 30.1217 19 -18 0 6 188.232 44.0052 19 -18 0 5 -4.00424 33.1819 19 -18 0 4 29.547 32.2526 19 -18 0 3 -83.4202 38.4673 19 -18 -1 10 667.517 70.0905 19 -18 -1 9 687.951 74.1928 19 -18 -1 8 4067.29 162.179 19 -18 -1 7 555.294 68.7335 19 -18 -1 6 327.878 55.2368 19 -18 -1 5 155.522 42.6833 19 -18 -1 4 162.243 43.3908 19 -18 -1 3 14.5594 32.4533 19 -18 -1 2 730.154 68.7304 19 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 -4 0 0.1003 3 0 10 0.1075 10 0 -7 0.0738 0 -4 -3 0.1009 -6 0 -7 0.0993 -1 4 3 0.0850 6 -1 7 0.0900 -6 -1 11 0.0493 3 -2 8 0.0682 6 -3 -8 0.0732 10 -1 -5 0.0608 6 2 -10 0.0691 3 -1 -12 0.0735 -8 0 9 0.0445 7 1 -11 0.0575 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 C1 N1 C9 118.29(17) . . ? C8 O1 H1 109.5 . . ? C12 C25 C26 119.65(17) . . ? C24 C25 C26 117.21(16) . . ? C24 C25 C12 123.11(17) . . ? C22 C27 C26 119.69(17) . . ? C18 C27 C26 120.43(18) . . ? C18 C27 C22 119.88(18) . . ? C27 C26 C25 121.02(17) . . ? C15 C26 C25 119.93(17) . . ? C15 C26 C27 119.05(17) . . ? C11 C12 C25 122.14(17) . . ? C13 C12 C25 118.53(18) . . ? C13 C12 C11 119.33(17) . . ? C14 C15 C26 118.49(18) . . ? C16 C15 C26 118.81(19) . . ? C16 C15 C14 122.69(19) . . ? C4 C9 N1 124.07(17) . . ? C8 C9 N1 116.40(18) . . ? C8 C9 C4 119.52(18) . . ? C23 C22 C27 118.33(17) . . ? C21 C22 C27 118.8(2) . . ? C21 C22 C23 122.8(2) . . ? C10 C1 N1 115.12(18) . . ? C2 C1 N1 121.43(18) . . ? C2 C1 C10 123.44(17) . . ? H10 C10 C1 116.00(11) . . ? C11 C10 C1 128.0(2) . . ? C11 C10 H10 116.00(13) . . ? C10 C11 C12 123.2(2) . . ? H11 C11 C12 118.38(11) . . ? H11 C11 C10 118.38(13) . . ? H2 C2 C1 119.82(11) . . ? C3 C2 C1 120.36(18) . . ? C3 C2 H2 119.82(12) . . ? C3 C4 C9 115.81(18) . . ? C5 C4 C9 118.78(19) . . ? C5 C4 C3 125.3(2) . . ? C19 C18 C27 118.8(2) . . ? C17 C18 C27 118.55(19) . . ? C17 C18 C19 122.6(2) . . ? H13 C13 C12 118.87(12) . . ? C14 C13 C12 122.27(19) . . ? C14 C13 H13 118.87(12) . . ? H24 C24 C25 119.14(11) . . ? C23 C24 C25 121.72(19) . . ? C23 C24 H24 119.14(13) . . ? C24 C23 C22 122.0(2) . . ? H23 C23 C22 118.99(11) . . ? H23 C23 C24 118.99(13) . . ? C4 C3 C2 120.00(19) . . ? H3 C3 C2 120.00(12) . . ? H3 C3 C4 120.00(12) . . ? C13 C14 C15 121.11(19) . . ? H14 C14 C15 119.44(12) . . ? H14 C14 C13 119.44(12) . . ? C9 C8 O1 118.05(18) . . ? C7 C8 O1 121.9(2) . . ? C7 C8 C9 120.0(2) . . ? H21 C21 C22 119.65(14) . . ? C20 C21 C22 120.7(2) . . ? C20 C21 H21 119.65(14) . . ? H19 C19 C18 119.40(14) . . ? C20 C19 C18 121.2(2) . . ? C20 C19 H19 119.40(14) . . ? C19 C20 C21 120.6(2) . . ? H20 C20 C21 119.72(14) . . ? H20 C20 C19 119.72(14) . . ? H17 C17 C18 119.27(12) . . ? C16 C17 C18 121.5(2) . . ? C16 C17 H17 119.27(14) . . ? H5 C5 C4 120.11(13) . . ? C6 C5 C4 119.8(2) . . ? C6 C5 H5 120.11(14) . . ? C17 C16 C15 121.7(2) . . ? H16 C16 C15 119.16(13) . . ? H16 C16 C17 119.16(14) . . ? H6 C6 C5 119.10(14) . . ? C7 C6 C5 121.8(2) . . ? C7 C6 H6 119.10(13) . . ? C6 C7 C8 120.1(2) . . ? H7 C7 C8 119.95(14) . . ? H7 C7 C6 119.95(13) . . ? 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 N1 C9 1.357(2) . ? N1 C1 1.330(2) . ? O1 H1 0.8200 . ? O1 C8 1.358(3) . ? C25 C26 1.426(3) . ? C25 C12 1.409(3) . ? C25 C24 1.436(3) . ? C27 C26 1.424(3) . ? C27 C22 1.419(3) . ? C27 C18 1.419(3) . ? C26 C15 1.428(3) . ? C12 C11 1.468(3) . ? C12 C13 1.392(3) . ? C15 C14 1.386(3) . ? C15 C16 1.431(3) . ? C9 C4 1.415(3) . ? C9 C8 1.418(3) . ? C22 C23 1.426(3) . ? C22 C21 1.396(3) . ? C1 C10 1.457(3) . ? C1 C2 1.413(3) . ? C10 H10 0.9300 . ? C10 C11 1.332(3) . ? C11 H11 0.9300 . ? C2 H2 0.9300 . ? C2 C3 1.360(3) . ? C4 C3 1.412(3) . ? C4 C5 1.411(3) . ? C18 C19 1.391(3) . ? C18 C17 1.431(3) . ? C13 H13 0.9300 . ? C13 C14 1.376(3) . ? C24 H24 0.9300 . ? C24 C23 1.350(3) . ? C23 H23 0.9300 . ? C3 H3 0.9300 . ? C14 H14 0.9300 . ? C8 C7 1.364(3) . ? C21 H21 0.9300 . ? C21 C20 1.385(3) . ? C19 H19 0.9300 . ? C19 C20 1.374(3) . ? C20 H20 0.9300 . ? C17 H17 0.9300 . ? C17 C16 1.337(3) . ? C5 H5 0.9300 . ? C5 C6 1.365(3) . ? C16 H16 0.9300 . ? C6 H6 0.9300 . ? C6 C7 1.390(4) . ? C7 H7 0.9300 . ? 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 N1 C9 C4 C3 0.1(2) . . . . ? N1 C9 C4 C5 177.31(19) . . . . ? N1 C9 C8 O1 2.0(2) . . . . ? N1 C9 C8 C7 -177.75(19) . . . . ? N1 C1 C10 C11 -172.91(17) . . . . ? N1 C1 C2 C3 0.0(2) . . . . ? O1 C8 C9 C4 -179.12(19) . . . . ? O1 C8 C7 C6 -179.8(2) . . . . ? C25 C26 C27 C22 -1.20(19) . . . . ? C25 C26 C27 C18 179.22(16) . . . . ? C25 C26 C15 C14 -0.32(19) . . . . ? C25 C26 C15 C16 -179.69(17) . . . . ? C25 C12 C11 C10 -145.24(19) . . . . ? C25 C12 C13 C14 1.2(2) . . . . ? C25 C24 C23 C22 -1.5(2) . . . . ? C27 C26 C15 C14 179.07(17) . . . . ? C27 C26 C15 C16 -0.31(19) . . . . ? C27 C22 C23 C24 0.3(2) . . . . ? C27 C22 C21 C20 -1.1(2) . . . . ? C27 C18 C19 C20 -1.5(2) . . . . ? C27 C18 C17 C16 -0.2(2) . . . . ? C26 C15 C14 C13 -0.2(2) . . . . ? C26 C15 C16 C17 0.5(2) . . . . ? C12 C11 C10 C1 -177.60(17) . . . . ? C12 C13 C14 C15 -0.3(2) . . . . ? C15 C16 C17 C18 -0.3(3) . . . . ? C9 C4 C3 C2 1.4(2) . . . . ? C9 C4 C5 C6 0.8(2) . . . . ? C9 C8 C7 C6 -0.0(3) . . . . ? C22 C21 C20 C19 0.2(2) . . . . ? C1 C2 C3 C4 -1.5(2) . . . . ? C2 C3 C4 C5 -175.63(19) . . . . ? C4 C5 C6 C7 0.3(3) . . . . ? C18 C19 C20 C21 1.1(2) . . . . ? C8 C7 C6 C5 -0.7(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 -1.0051 -4.0029 0.0008 -0.1247 -0.5598 -0.7303 2.9967 -0.0069 10.0070 -0.2159 -0.7126 0.6612 9.9954 -0.0041 -6.9964 0.9990 -0.2182 0.1177 -0.0052 -4.0022 -3.0000 0.0732 -0.4587 -0.8375 -5.9954 0.0077 -7.0076 -0.1221 0.7299 -0.6500 -0.9942 4.0030 2.9993 -0.1433 0.5179 0.7895 5.9940 -1.0087 7.0080 0.1085 -0.8847 0.4794 -5.9997 -1.0017 11.0016 -0.9028 -0.3875 0.1106 2.9941 -2.0078 8.0068 -0.1580 -0.9151 0.2166 5.9935 -3.0034 -7.9986 0.7203 -0.3920 -0.6377 9.9936 -1.0059 -4.9951 0.9001 -0.4800 0.0505 6.0010 2.0021 -10.0014 0.8739 0.4888 0.1117 2.9988 -0.9974 -12.0034 0.7079 0.3092 -0.6474 -7.9969 0.0016 8.9988 -0.9441 -0.0072 0.0818 6.9992 1.0010 -11.0009 0.9729 0.3282 -0.0626