#------------------------------------------------------------------------------ #$Date: 2024-07-05 18:34:17 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248388.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_7248388 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_absolute_configuration unk _chemical_formula_moiety 'C21 H15 N O' _chemical_formula_sum 'C21 H15 N O' _chemical_formula_weight 297.359 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_Int_Tables_number 29 _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.9480(6) _cell_length_b 6.6074(3) _cell_length_c 14.6479(6) _cell_measurement_reflns_used 1149 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.4880 _cell_measurement_theta_min 2.7740 _cell_volume 1543.52(11) _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 0.9886 _diffrn_measured_fraction_theta_max 0.8884 _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 -50.00 -24.00 1.00 19.20 -- 26.84 -57.00-120.00 26 2 \w -11.00 65.00 1.00 19.20 -- 26.84 -57.00-120.00 76 3 \w 4.00 58.00 1.00 19.20 -- 26.84 -57.00 0.00 54 ; _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 -0.0834363000 _diffrn_orient_matrix_UB_12 -0.0278993000 _diffrn_orient_matrix_UB_13 -0.0003231000 _diffrn_orient_matrix_UB_21 0.0598607000 _diffrn_orient_matrix_UB_22 -0.0308976000 _diffrn_orient_matrix_UB_23 0.0220339000 _diffrn_orient_matrix_UB_31 -0.0310789000 _diffrn_orient_matrix_UB_32 0.0156084000 _diffrn_orient_matrix_UB_33 0.0431694000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.9886 _diffrn_reflns_Laue_measured_fraction_max 0.8884 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 3419 _diffrn_reflns_point_group_measured_fraction_full 0.7362 _diffrn_reflns_point_group_measured_fraction_max 0.6452 _diffrn_reflns_theta_full 26.0000 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 2.55 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95077 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_method 'not measured' _exptl_crystal_description orthorhombic _exptl_crystal_F_000 624.268 _exptl_crystal_size_max 0.152 _exptl_crystal_size_mid 0.124 _exptl_crystal_size_min 0.093 _refine_diff_density_max 0.1386 _refine_diff_density_min -0.1544 _refine_diff_density_rms 0.0387 _refine_ls_abs_structure_details 'Flack, H. D. (1983). Acta Cryst. A39, 876-881.' _refine_ls_abs_structure_Flack -1(3) _refine_ls_d_res_high 0.7499 _refine_ls_d_res_low 7.9740 _refine_ls_goodness_of_fit_ref 1.0901 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 30 _refine_ls_number_parameters 209 _refine_ls_number_reflns 2471 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.0901 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0480 _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.6229P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1070 _refine_ls_wR_factor_ref 0.1198 _reflns_Friedel_coverage 0.382 _reflns_limit_h_max 20 _reflns_limit_h_min -20 _reflns_limit_k_max 8 _reflns_limit_k_min -8 _reflns_limit_l_max 13 _reflns_limit_l_min -18 _reflns_number_gt 2023 _reflns_number_total 2471 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL rds_11m_rt_mo_a.res in Pca2(1) REM Old TITL RDS_11M_Rt_Mo in Pbcm #57 REM SHELXT solution in Pca2(1) REM R1 0.127, Rweak 0.352, Alpha 0.002, Orientation a'=b, b'=a, c'=-c REM Flack x = -1.519 ( 1.540 ) from Parsons' quotients REM Formula found by SHELXT: C20 N O CELL 0.71073 15.948 6.6074 14.6479 90 90 90 ZERR 4 0.0006 0.0003 0.0006 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H N O UNIT 84 60 4 4 L.S. 8 PLAN 5 CONF BOND $H LIST 6 fmap 2 MORE -1 ACTA 52 WGHT 0.030797 0.622878 FVAR 0.738419 REM REM REM O1 4 0.85447 0.63965 0.74667 11.00000 0.07749 0.06933 0.05874 = -0.02064 -0.02608 0.02246 AFIX 147 H1 2 0.82187 0.71979 0.72286 11.00000 -1.50000 AFIX 0 N1 3 0.75386 0.61432 0.60162 11.00000 0.04035 0.04398 0.04103 = -0.00576 -0.00423 0.00627 C12 1 0.53275 0.97492 0.44309 11.00000 0.03540 0.04363 0.04110 = 0.00528 0.00469 0.00108 C9 1 0.80534 0.45386 0.61759 11.00000 0.03656 0.04301 0.03897 = 0.00095 0.00046 0.00487 C4 1 0.80897 0.27947 0.56249 11.00000 0.03707 0.03876 0.04380 = 0.00150 0.00668 0.00266 C8 1 0.85739 0.46592 0.69609 11.00000 0.04794 0.05775 0.04149 = -0.00441 -0.00286 0.01127 C2 1 0.70805 0.44397 0.46638 11.00000 0.03931 0.04788 0.04201 = -0.00467 -0.00477 0.00052 AFIX 43 H2 2 0.67545 0.44602 0.41374 11.00000 -1.20000 AFIX 0 C1 1 0.70487 0.60962 0.52800 11.00000 0.03627 0.04333 0.04183 = -0.00212 -0.00396 0.00186 C10 1 0.64719 0.77953 0.51785 11.00000 0.05187 0.04679 0.05128 = -0.00909 -0.00715 0.00725 AFIX 43 H10 2 0.64970 0.87935 0.56253 11.00000 -1.20000 AFIX 0 C11 1 0.59198 0.80656 0.45217 11.00000 0.03641 0.04853 0.04492 = -0.00363 -0.00138 0.00303 AFIX 43 H11 2 0.59040 0.70840 0.40670 11.00000 -1.20000 AFIX 0 C3 1 0.75835 0.28240 0.48368 11.00000 0.04531 0.04277 0.05135 = -0.01015 0.00520 -0.00211 AFIX 43 H3 2 0.75935 0.17359 0.44342 11.00000 -1.20000 AFIX 0 C15 1 0.42093 1.30280 0.42766 11.00000 0.04642 0.04376 0.08183 = 0.01625 0.01210 0.00797 AFIX 43 H15 2 0.38493 1.41291 0.42233 11.00000 -1.20000 AFIX 0 C13 1 0.53870 1.14400 0.49753 11.00000 0.03743 0.04862 0.06282 = 0.00070 0.00198 -0.00048 AFIX 43 H13 2 0.58116 1.14961 0.54098 11.00000 -1.20000 AFIX 0 C21 1 0.46563 0.96557 0.37770 11.00000 0.03448 0.04781 0.04455 = 0.01226 0.00324 0.00251 C14 1 0.48324 1.30868 0.49019 11.00000 0.05219 0.03871 0.08056 = -0.00352 0.00959 0.00087 AFIX 43 H14 2 0.48937 1.42071 0.52804 11.00000 -1.20000 AFIX 0 C7 1 0.90834 0.31005 0.71937 11.00000 0.05724 0.07201 0.05046 = 0.00465 -0.00849 0.02180 AFIX 43 H7 2 0.94183 0.31885 0.77119 11.00000 -1.20000 AFIX 0 C16 1 0.40922 1.13374 0.37034 11.00000 0.04202 0.05345 0.05700 = 0.01905 0.00603 0.00611 C20 1 0.45004 0.79592 0.32080 11.00000 0.04772 0.05751 0.04847 = 0.00872 0.00003 0.00111 AFIX 43 H20 2 0.48554 0.68448 0.32402 11.00000 -1.20000 AFIX 0 C5 1 0.86247 0.11888 0.58884 11.00000 0.06195 0.04354 0.05535 = -0.00187 0.01007 0.01632 AFIX 43 H5 2 0.86485 0.00156 0.55387 11.00000 -1.20000 AFIX 0 C6 1 0.91032 0.13585 0.66510 11.00000 0.06174 0.06395 0.06493 = 0.00762 -0.00277 0.02963 AFIX 43 H6 2 0.94523 0.02924 0.68164 11.00000 -1.20000 AFIX 0 C19 1 0.38420 0.79269 0.26151 11.00000 0.06091 0.07965 0.05060 = 0.00463 -0.01092 -0.00653 AFIX 43 H19 2 0.37568 0.67992 0.22466 11.00000 -1.20000 AFIX 0 C17 1 0.34233 1.12298 0.30759 11.00000 0.05233 0.07799 0.07235 = 0.02495 -0.00910 0.01282 AFIX 43 H17 2 0.30626 1.23286 0.30190 11.00000 -1.20000 AFIX 0 C18 1 0.32928 0.95725 0.25552 11.00000 0.05688 0.10015 0.06322 = 0.02360 -0.01927 0.00178 AFIX 43 H18 2 0.28386 0.95254 0.21575 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.5 1.625 0.58 11 0.05 0.14 REM The information below was added by Olex2. REM REM R1 = 0.0480 for 2023 Fo > 4sig(Fo) and 0.0623 for all 2471 data REM 209 parameters refined using 1 restraints REM Highest difference peak 0.1386, deepest hole -0.1544 REM Mean Shift 0.0000, Max Shift 0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0623 REM R1_gt = 0.0480 REM wR_ref = 0.1198 REM GOOF = 1.0901 REM Shift_max = 0.0004 REM Shift_mean = 0.0000 REM Reflections_all = 2471 REM Reflections_gt = 2023 REM Parameters = 209 REM Hole = -0.1544 REM Peak = 0.1386 REM Flack = -1(3) ; _cod_data_source_file d4ce00105b2.cif _cod_data_source_block RDS_11M_Rt_Mo _cod_depositor_comments 'Adding full bibliography for 7248386--7248390.cif.' _cod_original_sg_symbol_Hall ' P 2c -2ac' _cod_database_code 7248388 _chemical_oxdiff_formula 'c h n o Co' _reflns_odcompleteness_completeness 98.60 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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: C2(H2), C10(H10), C11(H11), C3(H3), C15(H15), C13(H13), C14(H14), C7(H7), C20(H20), C5(H5), C6(H6), C19(H19), C17(H17), C18(H18) 2.b Idealised tetrahedral OH refined as rotating group: O1(H1) ; _iucr_refine_fcf_details ; data_RDS_11M_Rt_Mo_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,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,z _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_H-M_alt 'P c a 21' _space_group_name_Hall ' P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall ' P 2c -2ac' _symmetry_Int_Tables_number 29 _cell_length_a 15.9480(6) _cell_length_b 6.6074(3) _cell_length_c 14.6479(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1543.52(11) 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 -20 -2 -3 1.449 -2.898 2.513 208.091 o -20 -2 -2 10.916 11.407 4.695 49.520 o -20 -2 -1 2.083 0.954 1.834 324.905 o -20 -1 -3 14.743 14.360 4.768 44.910 o -20 -1 -2 8.620 5.594 3.081 100.713 o -20 -1 -1 25.923 29.490 7.006 21.586 o -19 -3 -2 0.105 0.532 1.797 425.198 o -19 -3 -1 9.191 11.096 4.603 52.517 o -19 -2 -6 2.257 1.302 1.669 360.106 o -19 -2 -5 1.236 4.493 2.953 141.507 o -19 -2 -4 13.786 19.092 5.208 38.845 o -19 -2 -3 3.166 4.067 1.687 286.917 o -19 -2 -2 12.391 11.754 2.904 89.060 o -19 -2 -1 4.896 4.823 2.347 167.968 o -19 -1 -6 17.364 22.686 5.905 30.526 o -19 -1 -5 0.095 -0.257 1.192 985.193 o -19 -1 -3 1.878 9.922 3.943 78.180 o -19 -1 -2 11.565 8.180 3.778 68.930 o -19 -1 -1 2.937 -0.789 1.761 332.876 o -18 -4 -1 0.982 -3.099 2.494 217.073 o -18 -3 -8 4.783 1.614 1.724 271.191 o -18 -3 -6 9.310 14.433 4.787 48.146 o -18 -3 -5 0.509 -3.264 2.623 202.990 o -18 -3 -4 2.000 2.237 1.816 313.136 o -18 -3 -3 8.772 9.445 3.851 70.153 o -18 -3 -2 20.133 23.052 4.048 48.036 o -18 -3 -1 3.208 2.616 1.331 393.771 o -18 -2 -8 3.483 5.117 2.971 126.779 o -18 -2 -7 11.575 9.408 3.760 68.506 o -18 -2 -6 2.536 2.934 1.779 297.701 o -18 -2 -5 0.124 2.292 2.311 245.236 o -18 -2 -4 29.046 28.880 4.557 36.322 o -18 -2 -3 6.611 2.961 1.642 236.536 o -18 -2 -2 15.740 15.110 3.427 66.481 o -18 -2 -1 20.325 23.145 6.015 28.862 o -18 -1 -7 10.033 9.720 3.760 70.499 o -18 -1 -6 2.874 2.201 2.036 248.059 o -18 -1 -5 7.535 6.987 3.063 102.709 o -18 -1 -4 11.566 4.842 2.898 100.726 o -18 -1 -3 2.682 3.430 2.586 168.890 o -18 -1 -2 80.743 84.987 10.912 8.146 o -18 -1 -1 27.015 26.483 6.437 24.458 o -18 0 -1 188.760 185.544 16.157 3.498 o -17 -4 -4 21.664 19.770 5.502 32.862 o -17 -4 -3 6.953 16.652 5.172 43.358 o -17 -4 -2 0.921 -1.337 1.678 449.870 o -17 -4 -1 10.176 5.117 2.439 127.284 o -17 -3 -9 0.930 0.668 0.812 1215.300 o -17 -3 -8 0.268 0.162 0.999 1257.920 o -17 -3 -7 4.242 0.814 1.559 329.349 o -17 -3 -6 5.951 3.396 1.825 220.353 o -17 -3 -5 4.399 7.391 3.485 92.657 o -17 -3 -4 0.313 -1.944 2.659 199.819 o -17 -3 -3 13.500 14.994 5.438 37.404 o -17 -3 -2 26.001 17.805 3.440 53.619 o -17 -3 -1 12.061 9.779 2.588 103.860 o -17 -2 -10 1.379 3.191 2.256 227.439 o -17 -2 -9 28.850 34.791 7.134 20.268 o -17 -2 -8 11.490 12.015 2.984 88.277 o -17 -2 -7 21.320 18.743 5.043 37.303 o -17 -2 -6 20.959 25.456 5.777 30.081 o -17 -2 -5 30.962 35.891 6.951 20.667 o -17 -2 -4 3.651 4.769 1.781 252.823 o -17 -2 -3 46.747 50.102 5.747 22.136 o -17 -2 -2 1.730 0.380 2.292 237.699 o -17 -2 -1 3.450 5.043 2.934 129.583 o -17 -1 -11 24.120 23.530 6.162 26.941 o -17 -1 -7 11.711 5.098 2.421 121.257 o -17 -1 -6 2.507 0.110 1.962 292.641 o -17 -1 -5 1.046 2.458 1.210 596.667 o -17 -1 -4 16.329 14.177 4.053 54.546 o -17 -1 -3 2.840 1.962 1.320 431.332 o -17 -1 -2 6.174 5.080 3.191 104.026 o -17 -1 -1 66.457 66.683 9.573 10.482 o -16 -4 -8 6.014 14.067 4.842 49.740 o -16 -4 -7 6.492 5.594 3.118 105.707 o -16 -4 -6 26.588 24.117 5.887 28.033 o -16 -4 -5 3.546 4.347 2.439 172.586 o -16 -4 -4 17.272 29.637 6.456 25.960 o -16 -4 -3 1.763 6.144 3.099 123.803 o -16 -4 -2 6.041 3.906 1.944 201.953 o -16 -4 -1 3.990 4.163 2.439 169.576 o -16 -3 -10 9.525 14.415 4.915 46.089 o -16 -3 -9 20.740 31.132 4.733 37.834 o -16 -3 -8 5.171 7.909 2.402 150.023 o -16 -3 -7 25.202 27.846 4.296 40.715 o -16 -3 -6 29.545 32.902 6.767 21.874 o -16 -3 -5 2.241 1.632 2.494 192.017 o -16 -3 -4 6.661 1.027 1.541 267.766 o -16 -3 -3 33.656 29.881 4.470 34.964 o -16 -3 -2 29.628 24.724 4.000 42.100 o -16 -3 -1 11.871 8.977 2.548 107.390 o -16 -2 -11 17.088 23.053 6.181 28.538 o -16 -2 -10 39.843 48.600 8.381 14.593 o -16 -2 -9 2.029 -0.128 1.155 660.370 o -16 -2 -8 8.217 8.697 2.338 133.869 o -16 -2 -7 4.055 3.062 4.136 74.042 o -16 -2 -6 7.918 13.446 3.842 68.748 o -16 -2 -5 6.906 5.591 1.967 181.349 o -16 -2 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4 8 59.122 55.313 8.051 13.833 o 13 5 0 0.064 0.642 1.210 885.501 o 13 5 1 16.084 17.203 4.860 42.168 o 13 5 2 5.342 7.446 3.760 80.243 o 13 5 3 2.372 5.117 2.879 139.065 o 13 5 4 36.079 33.415 6.566 21.738 o 13 5 5 13.503 12.893 4.365 52.323 o 13 5 6 5.722 10.307 3.595 82.293 o 13 5 7 1.276 0.770 0.899 960.389 o 13 6 0 5.195 3.044 1.284 322.913 o 13 6 1 0.550 -1.852 1.907 372.215 o 13 6 2 5.538 11.279 3.851 73.697 o 13 6 3 13.659 20.064 5.520 35.491 o 13 6 4 5.825 18.578 5.227 42.712 o 13 6 5 9.905 9.060 3.925 66.980 o 14 0 0 50.407 64.648 8.491 13.161 o 14 0 1 28.175 31.343 5.905 26.703 o 14 0 2 48.102 38.220 6.657 19.412 o 14 0 3 109.058 119.025 11.793 6.510 o 14 0 4 52.235 44.841 7.134 17.082 o 14 0 5 92.123 93.698 10.619 8.057 o 14 0 6 69.162 71.745 9.298 10.682 o 14 0 7 112.728 220.444 16.983 3.580 o 14 0 8 76.387 64.446 9.170 10.727 o 14 0 9 37.768 33.177 6.437 22.053 o 14 0 10 36.363 23.640 5.264 29.555 o 14 0 11 32.493 37.872 7.189 19.406 o 14 0 12 2.301 7.024 3.466 99.641 o 14 1 0 317.275 307.650 18.541 2.274 o 14 1 1 16.417 15.598 3.089 72.506 o 14 1 2 143.305 144.136 9.148 7.469 o 14 1 3 166.346 161.346 9.752 6.442 o 14 1 4 243.697 264.282 12.535 3.861 o 14 1 5 24.074 25.657 4.970 35.446 o 14 1 6 20.247 19.532 4.897 39.084 o 14 1 7 29.249 31.361 6.217 24.743 o 14 1 8 1.596 -2.237 2.733 176.983 o 14 1 9 6.249 6.547 3.154 103.211 o 14 1 10 37.702 29.197 6.089 24.007 o 14 1 11 0.521 1.100 1.926 346.461 o 14 1 13 2.662 -2.311 2.989 143.264 o 14 2 0 3.568 3.411 2.329 188.694 o 14 2 9 53.375 60.631 8.528 13.031 o 14 2 10 19.058 23.548 5.300 34.848 o 14 3 0 36.047 24.374 5.355 28.962 o 14 3 1 48.206 45.886 7.244 17.100 o 14 3 2 3.162 3.650 2.109 220.400 o 14 4 0 24.088 20.174 5.337 33.339 o 14 4 1 56.475 63.089 8.858 12.166 o 14 4 2 14.732 15.479 4.328 50.891 o 14 4 3 23.173 26.886 5.740 29.537 o 14 4 4 3.937 2.182 1.871 257.066 o 14 4 5 18.430 15.460 4.548 45.200 o 14 4 6 31.178 33.544 6.676 21.989 o 14 4 7 1.009 -1.027 1.375 622.570 o 14 4 8 0.602 4.530 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9.795 15.846 5.043 43.707 o 16 4 1 3.987 1.797 1.265 395.338 o 16 4 2 6.019 7.428 2.879 116.317 o 16 4 3 1.767 1.265 2.201 246.321 o 16 4 4 17.316 26.226 6.107 28.597 o 16 4 5 3.532 -0.037 2.036 256.246 o 16 4 6 26.576 36.991 7.318 19.681 o 16 4 7 6.500 10.564 4.310 61.171 o 16 4 8 6.016 13.993 4.603 53.968 o 16 5 0 4.703 1.981 1.155 387.615 o 16 5 1 47.386 55.276 9.317 11.960 o 16 5 2 41.742 50.379 8.766 13.508 o 16 5 3 7.087 5.960 3.209 99.085 o 16 5 4 14.289 9.115 3.760 65.085 o 16 5 5 2.941 3.870 2.549 168.646 o 17 1 0 4.819 -0.770 2.439 180.776 o 17 1 1 66.483 59.714 9.280 11.067 o 17 1 2 6.181 5.899 1.835 200.056 o 17 1 3 2.825 -1.064 1.394 461.349 o 17 1 4 16.335 13.785 3.029 75.545 o 17 1 5 1.041 1.002 1.348 585.349 o 17 1 6 2.507 0.731 1.330 485.480 o 17 1 7 11.722 7.776 3.026 91.418 o 17 1 8 13.359 13.322 3.208 76.647 o 17 1 9 8.299 5.070 4.594 56.095 o 17 1 10 21.112 21.914 4.260 45.116 o 17 1 11 24.144 20.761 5.740 30.112 o 17 2 0 9.254 5.814 2.127 149.311 o 17 2 1 3.447 5.172 2.934 129.284 o 17 2 2 1.719 -5.043 4.163 79.741 o 17 2 3 46.789 45.098 8.381 14.239 o 17 2 4 3.651 -1.669 3.081 130.649 o 17 2 5 30.963 22.521 5.979 26.634 o 17 2 6 20.972 14.342 4.493 44.678 o 17 2 7 21.316 24.282 6.584 24.935 o 17 3 0 0.200 -0.724 1.170 991.222 o 17 3 1 12.074 13.422 3.824 63.758 o 17 3 2 25.983 19.917 5.117 34.551 o 17 3 3 13.517 14.892 4.548 48.655 o 17 4 0 6.955 11.921 4.768 51.084 o 17 4 1 10.174 13.608 4.548 51.657 o 17 4 2 0.918 -0.770 1.357 647.225 o 17 4 3 6.959 6.987 3.044 105.390 o 17 4 4 21.637 26.208 6.346 26.070 o 17 4 5 4.587 2.403 1.852 246.050 o 17 4 6 1.211 -3.375 2.403 229.314 o 17 4 7 2.242 2.439 1.797 307.960 o 18 0 0 461.121 471.553 25.896 1.236 o 18 0 1 188.814 192.733 16.744 3.323 o 18 0 2 171.582 161.647 15.681 3.812 o 18 0 3 346.791 431.059 25.914 1.386 o 18 0 4 53.880 72.772 10.637 9.341 o 18 0 5 104.259 128.617 14.360 4.994 o 18 0 6 15.235 21.513 5.905 31.317 o 18 0 7 11.095 14.360 4.970 44.373 o 18 0 8 16.173 15.589 5.153 39.155 o 18 1 0 15.367 14.067 4.365 50.378 o 18 1 1 27.023 24.960 5.997 27.139 o 18 1 2 80.762 91.919 11.774 7.267 o 18 1 3 2.690 2.418 2.109 236.931 o 18 1 4 11.559 10.459 3.916 64.182 o 18 1 5 7.527 3.121 4.191 67.341 o 18 1 6 2.885 2.440 3.081 128.436 o 18 1 7 10.023 8.941 2.907 98.859 o 18 1 8 5.131 5.686 2.256 170.756 o 18 1 9 1.086 -0.624 1.247 717.066 o 18 2 0 0.040 -1.541 1.981 365.270 o 18 2 1 20.319 25.291 6.346 26.447 o 18 2 2 15.742 15.717 5.337 37.362 o 18 2 3 6.611 4.200 2.769 127.147 o 18 2 4 29.050 25.364 6.584 23.433 o 18 2 5 0.125 2.586 2.109 285.664 o 18 2 6 2.535 3.264 2.127 229.754 o 18 3 0 7.512 10.245 3.008 100.212 o 18 3 1 3.207 3.433 3.338 109.055 o 18 3 2 20.149 18.262 3.971 50.877 o 18 3 3 8.781 10.849 2.930 98.786 o 18 4 0 0.131 -2.072 1.706 485.585 o 19 1 0 0.093 0.348 1.779 439.313 o 19 1 1 2.933 1.541 2.036 253.010 o 19 1 2 11.584 10.876 3.796 66.616 o 19 1 3 1.881 -0.330 1.100 721.923 o 19 1 4 1.031 -2.250 1.407 597.431 o 19 1 5 0.095 -2.290 1.794 441.694 o 19 2 0 1.242 -2.696 2.604 197.176 o 19 2 1 4.893 1.009 1.192 391.615 o 19 2 2 12.369 17.349 5.869 33.184 o 19 2 3 3.167 1.962 2.329 201.139 o 19 3 0 0.376 1.559 1.834 374.368 o 19 3 1 9.195 5.667 3.320 89.523 o 20 0 0 91.244 115.394 13.736 5.537 o 20 0 1 57.480 69.471 10.747 9.144 o 20 1 0 34.999 34.369 7.538 18.071 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 1.171 _oxdiff_exptl_absorpt_empirical_full_min 0.909 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,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_refinement_flags_posn O1 O 0.85447(17) 0.6397(4) 0.74667(18) 0.0685(8) Uani 1.000000 . H1 H 0.822(2) 0.720(3) 0.7229(19) 0.1028(12) Uiso 1.000000 GR N1 N 0.75386(15) 0.6143(4) 0.60162(18) 0.0418(6) Uani 1.000000 . C12 C 0.53275(18) 0.9749(5) 0.4431(2) 0.0400(7) Uani 1.000000 . C9 C 0.80534(18) 0.4539(5) 0.6176(2) 0.0395(7) Uani 1.000000 . C4 C 0.80897(18) 0.2795(5) 0.5625(2) 0.0399(7) Uani 1.000000 . C8 C 0.8574(2) 0.4659(5) 0.6961(2) 0.0491(8) Uani 1.000000 . C2 C 0.70805(18) 0.4440(5) 0.4664(2) 0.0431(7) Uani 1.000000 . H2 H 0.67545(18) 0.4460(5) 0.4137(2) 0.0517(9) Uiso 1.000000 R C1 C 0.70487(18) 0.6096(5) 0.5280(2) 0.0405(7) Uani 1.000000 . C10 C 0.6472(2) 0.7795(5) 0.5178(2) 0.0500(9) Uani 1.000000 . H10 H 0.6497(2) 0.8794(5) 0.5625(2) 0.0600(10) Uiso 1.000000 R C11 C 0.59198(18) 0.8066(5) 0.4522(2) 0.0433(7) Uani 1.000000 . H11 H 0.59040(18) 0.7084(5) 0.4067(2) 0.0519(9) Uiso 1.000000 R C3 C 0.7583(2) 0.2824(5) 0.4837(2) 0.0465(8) Uani 1.000000 . H3 H 0.7594(2) 0.1736(5) 0.4434(2) 0.0558(10) Uiso 1.000000 R C15 C 0.4209(2) 1.3028(5) 0.4277(3) 0.0573(10) Uani 1.000000 . H15 H 0.3849(2) 1.4129(5) 0.4223(3) 0.0688(12) Uiso 1.000000 R C13 C 0.5387(2) 1.1440(5) 0.4975(3) 0.0496(8) Uani 1.000000 . H13 H 0.5812(2) 1.1496(5) 0.5410(3) 0.0595(10) Uiso 1.000000 R C21 C 0.46563(18) 0.9656(5) 0.3777(2) 0.0423(8) Uani 1.000000 . C14 C 0.4832(2) 1.3087(5) 0.4902(3) 0.0572(10) Uani 1.000000 . H14 H 0.4894(2) 1.4207(5) 0.5280(3) 0.0686(12) Uiso 1.000000 R C7 C 0.9083(2) 0.3101(6) 0.7194(3) 0.0599(10) Uani 1.000000 . H7 H 0.9418(2) 0.3188(6) 0.7712(3) 0.0719(12) Uiso 1.000000 R C16 C 0.4092(2) 1.1337(5) 0.3703(2) 0.0508(9) Uani 1.000000 . C20 C 0.4500(2) 0.7959(6) 0.3208(2) 0.0512(9) Uani 1.000000 . H20 H 0.4855(2) 0.6845(6) 0.3240(2) 0.0615(10) Uiso 1.000000 R C5 C 0.8625(2) 0.1189(5) 0.5888(3) 0.0536(9) Uani 1.000000 . H5 H 0.8648(2) 0.0016(5) 0.5539(3) 0.0643(11) Uiso 1.000000 R C6 C 0.9103(2) 0.1358(6) 0.6651(3) 0.0635(10) Uani 1.000000 . H6 H 0.9452(2) 0.0292(6) 0.6816(3) 0.0762(12) Uiso 1.000000 R C19 C 0.3842(2) 0.7927(7) 0.2615(3) 0.0637(10) Uani 1.000000 . H19 H 0.3757(2) 0.6799(7) 0.2247(3) 0.0765(13) Uiso 1.000000 R C17 C 0.3423(2) 1.1230(7) 0.3076(3) 0.0676(12) Uani 1.000000 . H17 H 0.3063(2) 1.2329(7) 0.3019(3) 0.0811(14) Uiso 1.000000 R C18 C 0.3293(3) 0.9573(7) 0.2555(3) 0.0734(12) Uani 1.000000 . H18 H 0.2839(3) 0.9525(7) 0.2158(3) 0.0881(14) 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 O1 0.0775(19) 0.0693(17) 0.0587(17) 0.0225(14) -0.0261(14) -0.0206(16) N1 0.0404(13) 0.0440(13) 0.0410(15) 0.0063(12) -0.0042(12) -0.0058(12) C12 0.0354(15) 0.0436(17) 0.0411(17) 0.0011(13) 0.0047(14) 0.0053(16) C9 0.0366(15) 0.0430(17) 0.0390(17) 0.0049(13) 0.0005(13) 0.0009(15) C4 0.0371(15) 0.0388(17) 0.0438(18) 0.0027(13) 0.0067(13) 0.0015(15) C8 0.0479(18) 0.058(2) 0.0415(18) 0.0113(16) -0.0029(15) -0.0044(17) C2 0.0393(16) 0.0479(18) 0.0420(18) 0.0005(15) -0.0048(14) -0.0047(16) C1 0.0363(15) 0.0433(17) 0.0418(17) 0.0019(13) -0.0040(13) -0.0021(16) C10 0.0519(19) 0.0468(19) 0.051(2) 0.0072(15) -0.0071(16) -0.0091(17) C11 0.0364(15) 0.0485(18) 0.0449(18) 0.0030(14) -0.0014(14) -0.0036(17) C3 0.0453(17) 0.0428(17) 0.051(2) -0.0021(15) 0.0052(15) -0.0102(17) C15 0.0464(19) 0.0438(19) 0.082(3) 0.0080(16) 0.0121(18) 0.016(2) C13 0.0374(16) 0.0486(19) 0.063(2) -0.0005(15) 0.0020(16) 0.0007(18) C21 0.0345(15) 0.0478(18) 0.0445(18) 0.0025(13) 0.0032(14) 0.0123(16) C14 0.052(2) 0.0387(18) 0.081(3) 0.0009(16) 0.0096(19) -0.0035(19) C7 0.057(2) 0.072(3) 0.050(2) 0.022(2) -0.0085(17) 0.005(2) C16 0.0420(18) 0.053(2) 0.057(2) 0.0061(16) 0.0060(16) 0.0190(19) C20 0.0477(18) 0.058(2) 0.048(2) 0.0011(17) 0.0000(16) 0.0087(18) C5 0.062(2) 0.0435(18) 0.055(2) 0.0163(17) 0.0101(19) -0.0019(18) C6 0.062(2) 0.064(2) 0.065(2) 0.030(2) -0.003(2) 0.008(2) C19 0.061(2) 0.080(3) 0.051(2) -0.007(2) -0.0109(18) 0.005(2) C17 0.052(2) 0.078(3) 0.072(3) 0.013(2) -0.0091(19) 0.025(2) C18 0.057(2) 0.100(3) 0.063(3) 0.002(2) -0.019(2) 0.024(3) 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 0.00347 0.00161 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 0.01158 0.00611 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 0.00653 0.00323 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 2 0 0 57.25 2.12 3 0 0 0.39 0.28 4 0 0 1058.77 13.09 5 0 0 0.26 0.34 6 0 0 1.18 0.57 7 0 0 2.85 0.99 8 0 0 3.65 1.04 9 0 0 0.7 0.56 10 0 0 47.43 4.37 11 0 0 5.22 1.72 12 0 0 15.55 2.94 13 0 0 14.67 3 14 0 0 35.25 4.63 15 0 0 9.68 2.71 16 0 0 114.62 8.89 17 0 0 2.6 1.61 18 0 0 257.12 14.12 19 0 0 3.43 2.05 20 0 0 62.92 7.49 -1 0 -1 0.11 0.06 2 0 -1 1000.16 8.3 -2 0 -1 1004.59 8.02 3 0 -1 0.2 0.22 4 0 -1 273.6 6.33 5 0 -1 0.28 0.19 6 0 -1 261.59 7.69 6 0 1 260.7 8.07 7 0 1 -0.33 0.55 7 0 -1 -0.25 0.39 8 0 -1 69.34 4.61 8 0 1 64.01 4.63 9 0 1 -0.49 0.54 9 0 -1 -0.1 0.39 -10 0 -1 34.13 2.65 10 0 -1 28.56 3.33 10 0 1 30.75 3.51 11 0 -1 -0.56 0.49 11 0 1 -0.82 0.75 -11 0 -1 0.47 0.35 12 0 -1 7.56 1.85 -12 0 -1 5.11 1.13 12 0 1 7.54 1.96 13 0 -1 3.01 1.44 13 0 1 0.29 0.7 14 0 1 17.09 3.22 14 0 -1 14.75 2.9 15 0 -1 -0.78 0.91 15 0 1 -1.11 1.09 16 0 1 95.5 8.18 16 0 -1 84.05 7.5 17 0 -1 6.4 2.42 17 0 1 2.07 1.56 18 0 -1 101.17 8.81 18 0 1 105.09 9.13 19 0 1 4.02 2.1 20 0 1 37.88 5.86 0 0 -2 1694.87 10.94 1 0 -2 0.11 0.09 -1 0 -2 0.12 0.11 -2 0 -2 5203.55 22.74 -3 0 -2 -0.26 0.27 3 0 -2 0.57 0.31 -4 0 -2 6318.18 28.52 4 0 -2 5963.59 28.77 -5 0 -2 0.19 0.42 5 0 -2 0.88 0.48 -6 0 -2 231.05 6.16 6 0 -2 236.66 7.16 -7 0 -2 0.32 0.3 7 0 -2 0.3 0.36 -8 0 -2 164.71 5.78 8 0 -2 153.2 6.74 8 0 2 158.75 7.43 9 0 2 -0.53 0.42 9 0 -2 -0.24 0.57 -9 0 -2 0.14 0.28 10 0 -2 102.12 6.27 10 0 2 107.37 6.81 -10 0 -2 111.42 5.17 11 0 -2 0.56 0.67 -11 0 -2 0.34 0.27 12 0 -2 56.51 5.12 12 0 2 51.51 5.13 -12 0 -2 57.95 4.01 13 0 -2 -0.53 0.53 13 0 2 -1.36 1.02 14 0 2 20.84 3.63 14 0 -2 24.34 3.69 15 0 -2 1.05 1.21 15 0 2 1.5 1.37 16 0 2 152.22 10.42 16 0 -2 148.23 9.81 17 0 2 1 1.51 17 0 -2 3.22 1.91 18 0 2 88.14 8.55 19 0 2 0.94 1.15 0 0 -3 0.5 0.26 1 0 -3 0.39 0.23 1 0 -3 0.1 0.11 -1 0 -3 0.18 0.27 2 0 -3 9793.95 29.43 2 0 -3 9999 25.97 -3 0 -3 0.75 0.37 -4 0 -3 1618.26 16.27 -5 0 -3 -0.21 0.4 -6 0 -3 466.24 9.61 6 0 -3 437.36 9.56 -7 0 -3 0.21 0.41 7 0 -3 0.25 0.45 8 0 -3 15.4 2.08 -8 0 -3 15.89 1.94 9 0 3 0.27 0.92 -9 0 -3 0.45 0.37 9 0 -3 -0.51 0.64 -10 0 -3 5.62 1.25 10 0 3 5.73 1.46 10 0 -3 5.1 1.4 11 0 -3 -0.5 0.76 11 0 3 -0.64 0.97 -11 0 -3 -0.27 0.52 12 0 3 118.58 7.97 12 0 -3 118.55 7.31 -12 0 -3 111.54 5.92 13 0 3 -0.44 1.31 -13 0 -3 0.53 0.32 13 0 -3 -0.42 0.54 14 0 -3 63.23 5.88 14 0 3 64.9 6.43 15 0 3 0.64 0.65 16 0 3 40.24 5.35 17 0 3 1.04 1.4 18 0 3 235.04 14.13 19 0 3 5.87 2.76 0 0 -4 3495.35 22.44 1 0 -4 0.33 0.24 1 0 -4 0.44 0.19 -1 0 -4 0.66 0.46 2 0 -4 1438.65 10.26 -2 0 -4 1422.81 15.66 2 0 -4 1375.74 13.15 3 0 -4 0.19 0.15 -3 0 -4 -0.26 0.21 -4 0 -4 272.91 7.44 4 0 -4 251.5 5.67 -5 0 -4 -0.27 0.37 -6 0 -4 1919.98 21.36 -7 0 -4 0.84 0.57 -8 0 -4 112.49 5.58 -9 0 -4 -0.1 0.29 -10 0 -4 129.39 6.32 10 0 4 132.54 7.8 11 0 4 0.05 0.49 -11 0 -4 -0.63 0.68 -12 0 -4 44.02 3.92 12 0 4 46.68 5.09 -13 0 -4 1.04 0.81 13 0 4 -1.07 1 14 0 4 24.45 3.89 15 0 4 0.17 0.66 16 0 4 111.88 9.22 17 0 4 -0.94 0.91 18 0 4 39.68 5.8 19 0 4 0.59 0.98 0 0 -5 2.52 0.79 1 0 -5 0.22 0.14 1 0 -5 -0.1 0.31 -1 0 -5 -0.15 0.25 -2 0 -5 258.55 7.35 2 0 -5 245.84 6.3 2 0 -5 261.41 4.86 3 0 -5 0.12 0.18 -3 0 -5 -0.24 0.49 4 0 -5 343.28 6.72 -4 0 -5 337.21 8.97 -5 0 -5 5.82 1.45 5 0 -5 5.2 0.99 -6 0 -5 502.53 11.69 -7 0 -5 -0.05 0.26 -8 0 -5 156.57 6.94 -9 0 -5 0.26 0.44 10 0 5 34 4.03 -10 0 -5 29.65 3.25 11 0 5 -0.96 1.1 -11 0 -5 0.22 0.34 12 0 5 17.33 3.12 -12 0 -5 16.87 2.53 13 0 5 -1.13 1.24 -13 0 -5 -0.62 0.78 14 0 5 51.09 5.79 -14 0 -5 50.9 4.69 15 0 5 1.2 1.63 16 0 5 11.54 3.01 17 0 5 1.74 1.22 18 0 5 70.13 7.83 19 0 5 -1.1 1.13 0 0 -6 378.81 9.09 -1 0 -6 0.27 0.5 1 0 -6 0.39 0.3 1 0 -6 -0.06 0.17 -2 0 -6 634.42 12.63 2 0 -6 598.92 10.8 2 0 -6 603.42 8.25 3 0 -6 0.24 0.39 3 0 -6 0.11 0.15 -3 0 -6 0.1 0.38 4 0 -6 1404.23 13.65 -4 0 -6 1405.44 19.78 5 0 -6 -0.26 0.31 -5 0 -6 0.19 0.32 -6 0 -6 118.51 6.29 6 0 -6 101.48 4.48 7 0 -6 -0.24 0.35 -7 0 -6 0.33 0.58 -8 0 -6 23.52 2.84 -9 0 -6 -0.2 0.41 -10 0 -6 19.82 2.78 11 0 6 -0.73 1.18 -11 0 -6 -0.14 0.52 -12 0 -6 80.49 6 12 0 6 94.97 7.65 13 0 6 -0.7 1.06 -13 0 -6 -0.3 0.61 -14 0 -6 37.33 4.23 14 0 6 39.12 5.07 15 0 6 1.95 1.68 16 0 6 28.37 4.59 17 0 6 -0.22 0.77 18 0 6 11.73 3.22 0 0 -7 29.22 2.87 1 0 -7 -0.3 0.55 -1 0 -7 -0.03 0.49 2 0 -7 557.54 11.35 2 0 -7 562.2 8.48 -2 0 -7 560.11 12.57 3 0 -7 0.1 0.35 3 0 -7 0 0.19 -3 0 -7 0.42 0.72 -4 0 -7 777.78 16.02 4 0 -7 806.06 10.74 5 0 -7 0.27 0.3 -5 0 -7 -0.63 0.65 -6 0 -7 158.43 7.47 6 0 -7 152.65 5.46 -7 0 -7 70.85 5.42 7 0 -7 46.04 3.36 -8 0 -7 129.13 7.06 8 0 -7 134.76 5.93 9 0 -7 0.15 0.31 -9 0 -7 0.37 0.61 10 0 -7 14.63 2.23 -10 0 -7 11.63 2.29 11 0 -7 0.58 0.58 -11 0 -7 -0.35 0.57 11 0 7 -0.79 0.9 -12 0 -7 200.85 9.77 12 0 7 206.89 11.09 -13 0 -7 0.13 0.57 13 0 7 -0.84 0.89 14 0 7 120.2 9.26 -14 0 -7 101.6 7.38 -15 0 -7 -0.24 0.35 15 0 7 1.79 1.33 16 0 7 10.94 2.97 17 0 7 2.13 1.16 18 0 7 7.83 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5.55 2.13 -4 -4 -16 3.72 1.81 -2 -4 -17 2.02 1.39 0 -5 0 -1.27 1.13 -1 -5 0 347.66 13.1 1 -5 0 363.31 13.33 -2 -5 0 4.26 1.38 2 -5 0 3.98 1.35 3 -5 0 92.32 6.62 4 -5 0 32.58 3.96 5 -5 0 23.18 3.41 6 -5 0 0.6 0.7 7 -5 0 5.47 1.86 8 -5 0 1.09 1.22 9 -5 0 6.43 1.86 10 -5 0 22.13 3.76 11 -5 0 2.1 1.27 12 -5 0 37.23 5.01 13 -5 0 0.35 0.66 14 -5 0 2.92 1.52 15 -5 0 5.99 2.7 16 -5 0 1.08 0.63 0 -5 -1 -1.61 1.36 0 -5 1 0.03 0.66 -1 -5 -1 142.33 8.5 -1 -5 1 132.12 7.82 1 -5 -1 142.07 8.47 1 -5 1 141.33 8.08 -2 -5 1 341.39 12.72 -2 -5 -1 339.59 13.39 2 -5 -1 335.15 13.06 2 -5 1 338.03 12.38 3 -5 -1 70.75 5.91 3 -5 1 76.01 5.9 4 -5 -1 9.68 2.24 4 -5 1 9.51 2.07 5 -5 -1 42.5 4.72 5 -5 1 49.85 4.87 6 -5 -1 5.73 1.68 6 -5 1 5.31 1.64 7 -5 -1 14.66 2.8 7 -5 1 9.89 2.3 8 -5 1 11.41 2.59 8 -5 -1 12.88 2.74 9 -5 -1 24.62 3.92 9 -5 1 19.08 3.31 10 -5 -1 10.74 2.43 10 -5 1 8.31 2.22 11 -5 -1 17.37 3.41 11 -5 1 18.09 3.47 12 -5 -1 12.39 3.07 12 -5 1 8.33 2.34 13 -5 -1 9.14 2.64 13 -5 1 9.38 2.65 14 -5 -1 41.7 5.58 14 -5 1 33.93 5.08 15 -5 -1 29.71 4.88 15 -5 1 31.37 4.99 16 -5 1 30.14 5.08 0 -5 -2 18.61 3.07 0 -5 2 16.91 2.78 -1 -5 -2 1.46 0.69 -1 -5 2 1.26 0.69 1 -5 -2 1.69 1.36 1 -5 2 3.01 1.33 -2 -5 2 51.37 4.86 -2 -5 -2 42.58 4.8 2 -5 -2 50.19 5.18 2 -5 2 43.21 4.38 3 -5 -2 217.52 10.72 3 -5 2 222.09 9.98 4 -5 -2 61.69 5.72 4 -5 2 66.61 5.47 5 -5 -2 75.34 6.3 5 -5 2 73.4 5.77 6 -5 -2 31.98 4.19 6 -5 2 41.72 4.41 7 -5 2 40.39 4.43 7 -5 -2 36.55 4.51 8 -5 2 7.5 2.17 8 -5 -2 7.55 2.23 9 -5 -2 111.63 8.32 9 -5 2 143.13 8.9 10 -5 -2 8.46 2.39 10 -5 2 8.86 2.17 11 -5 -2 9.82 2.64 11 -5 2 5.13 2.03 12 -5 -2 40.58 5.38 12 -5 2 37.28 4.87 13 -5 -2 0.57 0.89 13 -5 2 4.06 2.05 14 -5 -2 5.38 2.32 14 -5 2 8.49 2.72 15 -5 -2 9.19 2.89 15 -5 2 12.05 3.17 16 -5 2 27.47 4.78 0 -5 -3 -1.11 1.16 0 -5 3 -1.15 0.92 1 -5 -3 28.27 3.91 -1 -5 -3 26.63 3.94 -1 -5 3 25.73 3.34 1 -5 3 28.44 3.46 -2 -5 -3 29.14 4.04 2 -5 -3 28.23 3.98 -2 -5 3 23.98 3.24 2 -5 3 24.31 3.14 3 -5 -3 99.45 7.37 3 -5 3 91.77 6.23 4 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7 42.54 3.78 6 -4 -7 42.81 4.86 7 -4 7 4.22 1.18 7 -4 -7 5.04 1.68 8 -4 7 73.4 5.62 8 -4 -7 70.54 6.42 9 -4 7 22.53 3.25 9 -4 -7 20.87 3.46 10 -4 7 67.24 5.83 10 -4 -7 63.13 6.24 11 -4 -7 36.45 4.91 11 -4 7 29.85 4 12 -4 -7 7.33 2.31 12 -4 7 9.5 2.37 13 -4 -7 12.49 2.86 13 -4 7 10.37 2.64 14 -4 -7 -0.02 0.67 14 -4 7 -0.56 0.75 15 -4 -7 6.18 2.35 15 -4 7 1.26 0.9 16 -4 -7 3.05 1.7 16 -4 7 5.76 2.35 17 -4 7 1.33 0.98 0 -4 -8 62.14 5.94 -1 -4 -8 4.02 1.24 1 -4 -8 1.83 1.1 2 -4 -8 10.49 2.44 3 -4 -8 23.9 3.62 4 -4 -8 10.89 2.47 5 -4 -8 27.2 3.96 6 -4 -8 0.77 0.75 7 -4 -8 87.1 7.08 8 -4 -8 39.61 4.93 9 -4 -8 28.37 4.21 10 -4 -8 30.35 4.4 11 -4 8 70.89 6.2 11 -4 -8 82.85 7.42 12 -4 8 28.45 4.15 12 -4 -8 24.46 4.15 13 -4 8 30.16 4.39 13 -4 -8 30.83 4.73 14 -4 8 2.47 1.57 14 -4 -8 -0.19 0.75 15 -4 -8 0.5 0.84 15 -4 8 -1.46 1.66 16 -4 8 7.63 2.51 -16 -4 -8 7.67 2.64 0 -4 -9 -0.86 0.82 1 -4 -9 17.25 3.19 2 -4 -9 19.39 2.88 2 -4 -9 16.05 3.24 3 -4 -9 62.92 6.04 4 -4 -9 32.86 4.4 5 -4 -9 141.79 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48.53 5.67 -1 -4 -14 13 3.07 -2 -4 -14 63.1 6.64 -3 -4 -14 19.38 3.76 -4 -4 -14 10.2 2.9 -5 -4 -14 3.58 1.79 -6 -4 -14 2.6 1.71 -7 -4 -14 -2.96 1.67 -8 -4 -14 6.14 2.42 -1 -4 -15 4.76 1.86 -2 -4 -15 1.87 0.98 -3 -4 -15 2.9 1.8 -4 -4 -15 1.02 0.76 -5 -4 -15 4.95 2.21 -6 -4 -15 -0.62 0.99 -2 -4 -16 3.54 1.68 -3 -4 -16 5.55 2.13 -4 -4 -16 3.72 1.81 -2 -4 -17 2.02 1.39 0 -5 0 -1.27 1.13 -1 -5 0 347.66 13.1 1 -5 0 363.31 13.33 -2 -5 0 4.26 1.38 2 -5 0 3.98 1.35 3 -5 0 92.32 6.62 4 -5 0 32.58 3.96 5 -5 0 23.18 3.41 6 -5 0 0.6 0.7 7 -5 0 5.47 1.86 8 -5 0 1.09 1.22 9 -5 0 6.43 1.86 10 -5 0 22.13 3.76 11 -5 0 2.1 1.27 12 -5 0 37.23 5.01 13 -5 0 0.35 0.66 14 -5 0 2.92 1.52 15 -5 0 5.99 2.7 16 -5 0 1.08 0.63 0 -5 -1 -1.61 1.36 0 -5 1 0.03 0.66 -1 -5 -1 142.33 8.5 -1 -5 1 132.12 7.82 1 -5 -1 142.07 8.47 1 -5 1 141.33 8.08 -2 -5 1 341.39 12.72 -2 -5 -1 339.59 13.39 2 -5 -1 335.15 13.06 2 -5 1 338.03 12.38 3 -5 -1 70.75 5.91 3 -5 1 76.01 5.9 4 -5 -1 9.68 2.24 4 -5 1 9.51 2.07 5 -5 -1 42.5 4.72 5 -5 1 49.85 4.87 6 -5 -1 5.73 1.68 6 -5 1 5.31 1.64 7 -5 -1 14.66 2.8 7 -5 1 9.89 2.3 8 -5 1 11.41 2.59 8 -5 -1 12.88 2.74 9 -5 -1 24.62 3.92 9 -5 1 19.08 3.31 10 -5 -1 10.74 2.43 10 -5 1 8.31 2.22 11 -5 -1 17.37 3.41 11 -5 1 18.09 3.47 12 -5 -1 12.39 3.07 12 -5 1 8.33 2.34 13 -5 -1 9.14 2.64 13 -5 1 9.38 2.65 14 -5 -1 41.7 5.58 14 -5 1 33.93 5.08 15 -5 -1 29.71 4.88 15 -5 1 31.37 4.99 16 -5 1 30.14 5.08 0 -5 -2 18.61 3.07 0 -5 2 16.91 2.78 -1 -5 -2 1.46 0.69 -1 -5 2 1.26 0.69 1 -5 -2 1.69 1.36 1 -5 2 3.01 1.33 -2 -5 2 51.37 4.86 -2 -5 -2 42.58 4.8 2 -5 -2 50.19 5.18 2 -5 2 43.21 4.38 3 -5 -2 217.52 10.72 3 -5 2 222.09 9.98 4 -5 -2 61.69 5.72 4 -5 2 66.61 5.47 5 -5 -2 75.34 6.3 5 -5 2 73.4 5.77 6 -5 -2 31.98 4.19 6 -5 2 41.72 4.41 7 -5 2 40.39 4.43 7 -5 -2 36.55 4.51 8 -5 2 7.5 2.17 8 -5 -2 7.55 2.23 9 -5 -2 111.63 8.32 9 -5 2 143.13 8.9 10 -5 -2 8.46 2.39 10 -5 2 8.86 2.17 11 -5 -2 9.82 2.64 11 -5 2 5.13 2.03 12 -5 -2 40.58 5.38 12 -5 2 37.28 4.87 13 -5 -2 0.57 0.89 13 -5 2 4.06 2.05 14 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10.76 4 -5 4 196.65 9.06 5 -5 -4 71.49 6.49 5 -5 4 72.41 5.65 6 -5 4 57.51 5.15 6 -5 -4 59.45 5.91 7 -5 4 33.45 3.98 7 -5 -4 26.59 3.93 8 -5 4 15.88 2.82 8 -5 -4 19 3.43 9 -5 4 7.55 1.92 9 -5 -4 7.48 2.3 10 -5 4 20.72 3.44 10 -5 -4 27.17 4.33 11 -5 4 1.75 1.38 11 -5 -4 0.87 1.09 12 -5 -4 9.28 2.81 12 -5 4 7.25 2.33 13 -5 -4 14.99 3.36 13 -5 4 18.22 3.58 14 -5 -4 19.79 3.92 14 -5 4 16.59 3.59 15 -5 -4 0.14 0.94 15 -5 4 3.96 1.94 16 -5 4 4.97 2.05 0 -5 -5 0.35 0.62 0 -5 5 -0.19 0.54 -1 -5 -5 13.53 2.91 1 -5 -5 15.26 3.02 1 -5 5 14.95 2.39 -2 -5 -5 6.18 2.08 2 -5 -5 5.39 1.94 2 -5 5 5.05 1.5 3 -5 -5 28.49 4.2 3 -5 5 25.57 3.17 4 -5 -5 105.45 8.05 4 -5 5 99.42 6.29 5 -5 -5 21.08 3.48 5 -5 5 19.67 2.89 6 -5 -5 4.69 1.84 6 -5 5 9.78 2.18 7 -5 5 102.21 6.87 7 -5 -5 90.05 7.5 8 -5 5 8.46 2.1 8 -5 -5 4.62 1.86 9 -5 5 6.28 1.75 9 -5 -5 5.17 1.8 10 -5 5 12.27 2.56 10 -5 -5 12.96 3.01 11 -5 5 40.23 4.88 11 -5 -5 34.01 4.99 12 -5 5 1.12 0.9 12 -5 -5 2.35 1.56 13 -5 5 7.03 2.38 13 -5 -5 12.63 3.03 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2.19 7 -6 0 3.91 1.49 8 -6 0 0.72 0.84 9 -6 0 1.76 1.12 10 -6 0 1.44 0.61 11 -6 0 3.4 1.57 12 -6 0 1.15 0.7 13 -6 0 1.66 0.7 14 -6 0 0.64 1.19 0 -6 -1 -0.01 1.31 0 -6 1 -0.02 0.98 -1 -6 1 362.8 14.61 -1 -6 -1 385.19 15.69 1 -6 -1 362.58 15.25 1 -6 1 384.19 15.1 -2 -6 1 3.98 1.4 -2 -6 -1 6.33 1.78 2 -6 -1 7.04 2.01 2 -6 1 4.72 1.25 3 -6 -1 109.84 8.35 3 -6 1 115.75 8.23 4 -6 -1 1.74 1.09 4 -6 1 2.16 1.11 5 -6 -1 7.68 2.25 5 -6 1 4.1 1.57 6 -6 -1 3.83 1.04 6 -6 1 2.84 1.19 7 -6 -1 3.64 1.76 7 -6 1 2.05 1.22 8 -6 -1 1.77 1.49 8 -6 1 1.76 0.91 9 -6 -1 4.41 1.92 9 -6 1 4.92 1.74 10 -6 -1 0.98 0.95 10 -6 1 1.85 1.07 11 -6 -1 0.4 0.85 11 -6 1 0.68 0.74 12 -6 1 -1.66 1.84 12 -6 -1 0.77 0.72 13 -6 1 -1.01 1.04 13 -6 -1 0.13 1.04 14 -6 1 0.04 0.78 0 -6 -2 41.42 5.25 0 -6 2 42.04 4.89 -1 -6 2 289.15 12.88 -1 -6 -2 283.53 13.79 1 -6 -2 327.11 14.74 1 -6 2 301.46 13.11 -2 -6 2 67.11 6.15 -2 -6 -2 57.49 6.24 2 -6 -2 63.17 6.37 2 -6 2 64.87 6.03 3 -6 -2 37.15 4.99 3 -6 2 36.73 4.5 4 -6 -2 10.04 2.5 4 -6 2 12.98 2.85 5 -6 -2 9.63 2.48 5 -6 2 13.37 2.75 6 -6 -2 0.67 0.72 6 -6 2 0.37 0.61 7 -6 -2 8.9 2.43 7 -6 2 9.63 2.6 8 -6 -2 2.46 1.75 8 -6 2 0.5 0.72 9 -6 -2 -0.44 1.26 9 -6 2 0.2 0.67 10 -6 -2 2.65 1.81 10 -6 2 0.42 1.16 11 -6 -2 0.79 0.63 11 -6 2 2.42 1.54 12 -6 2 0.5 0.72 12 -6 -2 -0.26 1.1 13 -6 2 6.15 2.1 13 -6 -2 1.96 1.07 14 -6 2 19.43 4.03 0 -6 -3 0.3 1.25 0 -6 3 -0.89 0.85 -1 -6 3 74.2 6.35 -1 -6 -3 65.09 6.74 1 -6 -3 76.68 7.2 1 -6 3 76.75 6.44 -2 -6 -3 15.12 3.05 2 -6 -3 17.43 3.54 2 -6 3 23.29 3.56 3 -6 -3 16.75 3.65 3 -6 3 19.06 3.2 4 -6 -3 18.45 3.61 4 -6 3 23.5 3.57 5 -6 -3 12.02 2.99 5 -6 3 13.7 2.77 6 -6 -3 0.93 1.11 6 -6 3 1.06 0.81 7 -6 -3 34.54 4.98 7 -6 3 39.21 4.86 8 -6 -3 0.34 0.61 8 -6 3 -0.71 0.62 9 -6 -3 10.55 2.89 9 -6 3 10.95 2.52 10 -6 -3 4.65 1.74 10 -6 3 2.92 1.48 11 -6 3 6.76 2.12 11 -6 -3 4.55 1.9 12 -6 3 2.06 1.21 12 -6 -3 2.87 1.87 13 -6 3 10.94 3.01 13 -6 -3 6.69 2.51 14 -6 3 2.33 1.62 0 -6 -4 85.3 7.79 0 -6 4 86.97 6.71 -1 -6 -4 11.63 2.89 1 -6 -4 10.74 2.65 1 -6 4 13.5 2.62 -2 -6 -4 17 3.47 2 -6 -4 15.46 3.3 2 -6 4 11.71 2.5 3 -6 -4 53.02 6.22 3 -6 4 50.79 5.22 4 -6 -4 0.97 1.28 4 -6 4 0.98 0.92 5 -6 -4 15.89 3.49 5 -6 4 11.11 2.45 6 -6 -4 3.2 1.52 6 -6 4 1.7 0.98 7 -6 -4 2.85 1.62 7 -6 4 1.82 1.09 8 -6 -4 6.84 2.35 8 -6 4 4.92 1.74 9 -6 -4 5.34 2.06 9 -6 4 3.09 1.06 10 -6 -4 0.54 0.83 10 -6 4 2.37 1.12 11 -6 4 1.62 1.05 11 -6 -4 1.04 1.3 12 -6 4 0.16 0.78 12 -6 -4 0.14 1.28 13 -6 4 10.13 2.85 13 -6 -4 4.69 1.91 14 -6 4 1.61 1.29 0 -6 -5 -1.33 1.42 -1 -6 -5 13.1 3.11 1 -6 -5 19.5 3.71 2 -6 -5 15.59 3.49 3 -6 -5 26.97 4.5 4 -6 -5 9.65 2.82 5 -6 -5 58.14 6.72 6 -6 -5 4.15 1.82 6 -6 5 3.1 1.41 7 -6 -5 0.09 1.47 7 -6 5 5.31 1.79 8 -6 -5 1.16 0.81 8 -6 5 0.09 0.99 9 -6 -5 4.47 2.08 9 -6 5 2.8 1.41 10 -6 -5 3.58 1.77 10 -6 5 3.12 1.55 11 -6 5 6.57 2.24 11 -6 -5 5.94 2.22 12 -6 5 1.27 0.79 12 -6 -5 1.42 0.82 13 -6 5 4.94 2.14 14 -6 5 3.29 1.71 0 -6 -6 3.09 1.54 -1 -6 -6 -0.27 1.13 1 -6 -6 5.18 1.9 2 -6 -6 0.87 1.1 3 -6 -6 7.94 2.77 4 -6 -6 4.23 2.17 5 -6 -6 64.72 7.1 6 -6 -6 12.89 3.21 7 -6 -6 10.6 2.97 8 -6 -6 2.26 1.48 9 -6 -6 8.21 2.56 10 -6 -6 2.84 1.56 11 -6 -6 2.85 1.48 12 -6 -6 4.21 1.95 0 -6 -7 -0.61 1.49 -1 -6 -7 9.97 2.69 1 -6 -7 9.38 2.73 2 -6 -7 3.19 1.55 3 -6 -7 24.4 4.32 4 -6 -7 6.69 2.49 5 -6 -7 4.99 1.91 6 -6 -7 2.82 1.87 7 -6 -7 11.6 3.2 8 -6 -7 -0.95 1.43 9 -6 -7 -0.08 1.25 10 -6 -7 -0.8 0.86 11 -6 -7 4.04 1.96 0 -6 -8 2.29 1.12 1 -6 -8 35.13 5.38 2 -6 -8 7.21 2.28 3 -6 -8 17.44 3.86 4 -6 -8 4.53 2.13 5 -6 -8 1.48 1.42 6 -6 -8 10.97 3.14 7 -6 -8 14.25 3.53 8 -6 -8 -1.4 1.2 9 -6 -8 4.72 2.31 10 -6 -8 1.37 1.31 0 -6 -9 -1.74 1.59 1 -6 -9 -0.13 0.65 2 -6 -9 6.32 2.28 3 -6 -9 8.1 2.47 4 -6 -9 1.07 0.99 5 -6 -9 -0.66 0.69 6 -6 -9 1.34 1.01 7 -6 -9 10.01 2.94 8 -6 -9 1.59 1.38 9 -6 -9 7.18 2.72 10 -6 -9 2.81 1.79 1 -6 -10 3.76 2.01 2 -6 -10 2.78 1.37 3 -6 -10 3.17 1.69 4 -6 -10 -0.03 0.73 5 -6 -10 1.21 0.61 6 -6 -10 3.2 1.77 7 -6 -10 13.35 3.48 8 -6 -10 0.74 1.39 9 -6 -10 8.17 2.83 1 -6 -11 2.03 1.56 2 -6 -11 -0.97 1.18 3 -6 -11 9.18 2.81 4 -6 -11 6.26 2.6 5 -6 -11 0.55 0.74 6 -6 -11 3.2 1.82 7 -6 -11 2.58 1.86 8 -6 -11 1.68 1.62 2 -6 -12 0.91 1.08 -2 -6 -12 1.72 1.26 3 -6 -12 3.78 1.8 -3 -6 -12 4.72 2.07 4 -6 -12 2.23 1.31 -4 -6 -12 -0.67 0.85 5 -6 -12 -0.28 0.73 6 -6 -12 4.1 1.97 3 -6 -13 -1.63 1.75 -3 -6 -13 -1.4 1.16 4 -6 -13 3.02 1.8 -4 -6 -13 1.87 1.54 0 -7 0 79.51 7.7 -1 -7 0 40.95 5.46 1 -7 0 44.75 5.77 2 -7 0 -0.61 0.83 3 -7 0 30.01 4.72 4 -7 0 17.11 3.61 5 -7 0 -2.06 1.5 6 -7 0 4.11 1.93 7 -7 0 7.64 2.46 8 -7 0 9.88 2.81 9 -7 0 3.64 1.74 10 -7 0 25.02 4.65 11 -7 0 -1.51 1.3 0 -7 1 0.54 0.72 0 -7 -1 0.55 0.89 -1 -7 1 6.96 2.32 -1 -7 -1 5.23 1.96 1 -7 -1 4.35 2 1 -7 1 4.5 1.8 2 -7 -1 36.58 5.36 2 -7 1 26.08 4.4 3 -7 -1 6.87 2.45 3 -7 1 8.86 2.75 4 -7 -1 4.24 1.97 4 -7 1 2.61 1.5 5 -7 -1 2.95 1.63 5 -7 1 3.73 1.56 6 -7 -1 20.43 4.12 6 -7 1 10.07 2.63 7 -7 -1 1.79 1.62 7 -7 1 0.8 0.98 8 -7 -1 11.19 3.01 8 -7 1 9.27 2.7 9 -7 -1 5.63 2.25 9 -7 1 7.74 2.47 10 -7 -1 8.68 2.74 10 -7 1 1.4 1.04 11 -7 -1 -0.6 0.88 11 -7 1 3.16 1.65 0 -7 2 68.41 6.89 0 -7 -2 66.63 7.33 -1 -7 2 7.99 2.35 -1 -7 -2 5.76 2.08 1 -7 -2 6.25 2.42 1 -7 2 4.95 1.61 2 -7 -2 -0.07 1.01 2 -7 2 0.21 0.54 3 -7 -2 39.87 5.82 3 -7 2 44.09 5.59 4 -7 -2 23.98 4.38 4 -7 2 19.06 3.77 5 -7 -2 3.53 1.73 5 -7 2 6.58 2.4 6 -7 -2 2.6 1.91 6 -7 2 2.39 1.47 7 -7 -2 2.53 1.41 7 -7 2 6.47 2.22 8 -7 -2 2.85 1.63 8 -7 2 3.75 1.73 9 -7 -2 5.62 2.72 9 -7 2 4.09 1.8 10 -7 -2 2.01 1.44 10 -7 2 5.64 2.39 11 -7 2 9.46 2.87 0 -7 -3 -3.06 2.15 -1 -7 -3 31.67 5.12 1 -7 -3 38.41 5.64 1 -7 3 38.04 5.1 2 -7 -3 -1.24 1.38 2 -7 3 1.85 0.77 3 -7 -3 3 1.61 3 -7 3 1.94 1.02 4 -7 -3 33.98 5.25 4 -7 3 40.85 5.39 5 -7 -3 25.9 4.75 5 -7 3 25.31 4.29 6 -7 -3 4.04 2.37 6 -7 3 4.03 1.64 7 -7 -3 8.31 2.72 7 -7 3 4.26 1.82 8 -7 -3 15.89 3.78 8 -7 3 14.41 3.4 9 -7 -3 1 1.29 9 -7 3 0.81 0.86 10 -7 -3 3.71 1.85 10 -7 3 3.92 1.8 11 -7 3 4.78 2.06 12 -7 3 4.75 1.99 0 -7 -4 11.15 3.1 -1 -7 -4 1.59 0.79 1 -7 -4 1.65 0.83 2 -7 -4 0.5 1.32 3 -7 -4 2.58 1.58 4 -7 -4 85.31 8.64 5 -7 -4 48.75 6.62 6 -7 -4 11.76 3.24 7 -7 -4 -1.71 1.26 8 -7 -4 -0.87 1.03 8 -7 4 -0.8 0.84 9 -7 -4 4.78 2.05 9 -7 4 3.14 1.39 10 -7 4 7.7 2.54 11 -7 4 -0.76 0.93 12 -7 4 -0.66 0.94 0 -7 -5 -0.78 1.1 -1 -7 -5 0.47 1.09 1 -7 -5 -0.99 1.87 2 -7 -5 5.35 1.77 3 -7 -5 15.41 3.59 4 -7 -5 20.45 4.3 5 -7 -5 27.22 4.96 6 -7 -5 8.38 2.99 7 -7 -5 5.56 2.12 8 -7 -5 2.85 1.8 9 -7 -5 6.03 2.38 0 -7 -6 3.65 1.74 1 -7 -6 -1.95 1.33 2 -7 -6 7.7 2.76 3 -7 -6 56.67 7.2 4 -7 -6 6.7 2.41 5 -7 -6 4.78 2.26 6 -7 -6 8.03 2.74 7 -7 -6 4.06 2.09 8 -7 -6 9.27 3.17 0 -7 -7 -1.21 1.35 1 -7 -7 2.54 1.43 2 -7 -7 3.82 1.59 3 -7 -7 6.93 2.28 4 -7 -7 -0.57 1.08 5 -7 -7 1 1.05 6 -7 -7 4.1 2.04 7 -7 -7 16.22 4.03 0 -7 -8 1.37 0.72 1 -7 -8 10.04 2.96 2 -7 -8 13.3 3.68 3 -7 -8 3.71 2.09 4 -7 -8 11.36 3.34 5 -7 -8 11.54 3.39 6 -7 -8 12.92 3.62 1 -7 -9 0.64 0.87 2 -7 -9 -0.18 0.86 3 -7 -9 4.68 1.96 4 -7 -9 -2.65 1.59 0 -8 0 3.28 1.71 1 -8 0 2.04 1.39 2 -8 0 5.22 2.11 3 -8 0 -1.03 1.33 4 -8 0 3.78 1.95 5 -8 0 -0.1 0.96 6 -8 0 5.28 2.45 7 -8 0 3.84 1.71 0 -8 1 -0.65 0.92 0 -8 -1 -2.34 1.67 1 -8 1 1.74 1.12 1 -8 -1 0.04 0.59 2 -8 -1 -0.59 0.91 2 -8 1 -1.07 1.17 3 -8 -1 -0.64 1.22 3 -8 1 -1.6 1.31 4 -8 -1 4.15 2.37 4 -8 1 4.04 2.27 5 -8 -1 21.31 4.65 5 -8 1 17.07 3.93 6 -8 -1 14.84 3.88 6 -8 1 9.51 3.17 7 -8 1 5.35 2.21 8 -8 1 10.76 3.34 0 -8 -2 12.37 3.48 1 -8 -2 3.56 1.81 2 -8 -2 2.15 1.78 3 -8 -2 4.5 2.39 3 -8 2 5.53 2.26 4 -8 -2 1.8 1.44 4 -8 2 1.53 1.54 5 -8 -2 1.71 1.53 5 -8 2 2.33 1.84 6 -8 -2 0.23 1.04 6 -8 2 4.56 2.13 7 -8 2 4.71 2.33 8 -8 2 3.65 1.99 0 -8 -3 0.58 0.95 1 -8 -3 2.53 1.5 2 -8 -3 0.45 0.79 3 -8 -3 3.63 1.79 4 -8 -3 4.35 1.87 5 -8 -3 1.46 1.22 0 -8 -4 38.14 6.29 1 -8 -4 9.48 3.24 2 -8 -4 2.01 1.48 3 -8 -4 -0.49 0.72 0 -8 -5 0.12 0.64 1 -8 -5 1.84 1.46 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 C8 O1 H1 109.5 . . ? C1 N1 C9 118.3(3) . . ? C13 C12 C11 121.3(3) . . ? C21 C12 C11 120.5(3) . . ? C21 C12 C13 118.2(3) . . ? C4 C9 N1 124.3(3) . . ? C8 C9 N1 116.6(3) . . ? C8 C9 C4 119.1(3) . . ? C3 C4 C9 115.8(3) . . ? C5 C4 C9 118.8(3) . . ? C5 C4 C3 125.4(3) . . ? C9 C8 O1 117.8(3) . . ? C7 C8 O1 121.5(3) . . ? C7 C8 C9 120.8(3) . . ? C1 C2 H2 119.73(17) . . ? C3 C2 H2 119.7(2) . . ? C3 C2 C1 120.5(3) . . ? C2 C1 N1 120.8(3) . . ? C10 C1 N1 115.7(3) . . ? C10 C1 C2 123.4(3) . . ? H10 C10 C1 116.54(19) . . ? C11 C10 C1 126.9(3) . . ? C11 C10 H10 116.5(2) . . ? C10 C11 C12 126.9(3) . . ? H11 C11 C12 116.55(18) . . ? H11 C11 C10 116.5(2) . . ? C2 C3 C4 120.1(3) . . ? H3 C3 C4 119.94(19) . . ? H3 C3 C2 119.9(2) . . ? C14 C15 H15 119.2(2) . . ? C16 C15 H15 119.2(2) . . ? C16 C15 C14 121.6(3) . . ? H13 C13 C12 118.64(19) . . ? C14 C13 C12 122.7(3) . . ? C14 C13 H13 118.6(2) . . ? C16 C21 C12 118.9(3) . . ? C20 C21 C12 123.8(3) . . ? C20 C21 C16 117.3(3) . . ? C13 C14 C15 119.5(3) . . ? H14 C14 C15 120.3(2) . . ? H14 C14 C13 120.3(2) . . ? H7 C7 C8 120.1(2) . . ? C6 C7 C8 119.7(3) . . ? C6 C7 H7 120.1(2) . . ? C21 C16 C15 119.1(3) . . ? C17 C16 C15 121.9(3) . . ? C17 C16 C21 119.0(4) . . ? H20 C20 C21 119.28(18) . . ? C19 C20 C21 121.4(3) . . ? C19 C20 H20 119.3(3) . . ? H5 C5 C4 120.0(2) . . ? C6 C5 C4 120.1(3) . . ? C6 C5 H5 120.0(2) . . ? C5 C6 C7 121.5(3) . . ? H6 C6 C7 119.2(2) . . ? H6 C6 C5 119.2(2) . . ? H19 C19 C20 119.7(3) . . ? C18 C19 C20 120.7(4) . . ? C18 C19 H19 119.7(3) . . ? H17 C17 C16 119.1(2) . . ? C18 C17 C16 121.7(4) . . ? C18 C17 H17 119.1(2) . . ? C17 C18 C19 119.9(4) . . ? H18 C18 C19 120.1(3) . . ? H18 C18 C17 120.1(2) . . ? 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 O1 H1 0.8200 . ? O1 C8 1.367(4) . ? N1 C9 1.361(4) . ? N1 C1 1.332(4) . ? C12 C11 1.465(4) . ? C12 C13 1.376(5) . ? C12 C21 1.438(4) . ? C9 C4 1.408(4) . ? C9 C8 1.420(4) . ? C4 C3 1.409(5) . ? C4 C5 1.415(4) . ? C8 C7 1.355(4) . ? C2 H2 0.9300 . ? C2 C1 1.420(4) . ? C2 C3 1.359(4) . ? C1 C10 1.459(4) . ? C10 H10 0.9300 . ? C10 C11 1.316(4) . ? C11 H11 0.9300 . ? C3 H3 0.9300 . ? C15 H15 0.9300 . ? C15 C14 1.352(5) . ? C15 C16 1.410(5) . ? C13 H13 0.9300 . ? C13 C14 1.406(4) . ? C21 C16 1.434(4) . ? C21 C20 1.419(5) . ? C14 H14 0.9300 . ? C7 H7 0.9300 . ? C7 C6 1.399(5) . ? C16 C17 1.410(5) . ? C20 H20 0.9300 . ? C20 C19 1.363(5) . ? C5 H5 0.9300 . ? C5 C6 1.357(5) . ? C6 H6 0.9300 . ? C19 H19 0.9300 . ? C19 C18 1.399(6) . ? C17 H17 0.9300 . ? C17 C18 1.351(6) . ? C18 H18 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 O1 C8 C9 N1 -2.8(4) . . . . ? O1 C8 C9 C4 178.0(3) . . . . ? O1 C8 C7 C6 -179.1(4) . . . . ? N1 C9 C4 C3 3.6(4) . . . . ? N1 C9 C4 C5 -177.1(3) . . . . ? N1 C9 C8 C7 177.5(3) . . . . ? N1 C1 C2 C3 3.1(4) . . . . ? N1 C1 C10 C11 -178.7(3) . . . . ? C12 C11 C10 C1 178.5(3) . . . . ? C12 C13 C14 C15 0.3(4) . . . . ? C12 C21 C16 C15 -0.3(3) . . . . ? C12 C21 C16 C17 -178.7(3) . . . . ? C12 C21 C20 C19 178.3(3) . . . . ? C9 C4 C3 C2 -2.1(3) . . . . ? C9 C4 C5 C6 -1.2(4) . . . . ? C9 C8 C7 C6 0.6(4) . . . . ? C4 C3 C2 C1 -1.0(4) . . . . ? C4 C5 C6 C7 0.0(4) . . . . ? C8 C7 C6 C5 0.3(4) . . . . ? C2 C1 C10 C11 -0.9(4) . . . . ? C15 C16 C21 C20 178.1(3) . . . . ? C15 C16 C17 C18 -177.2(4) . . . . ? C21 C16 C17 C18 1.2(4) . . . . ? C21 C20 C19 C18 -0.5(4) . . . . ? C16 C17 C18 C19 -1.6(5) . . . . ? C20 C19 C18 C17 1.3(5) . . . . ?