#------------------------------------------------------------------------------ #$Date: 2024-12-06 22:04:32 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296616 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572720.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_1572720 loop_ _publ_author_name 'Yan, Xiaosheng' 'Weng, Peimin' 'Cao, Jinlian' 'Lin, Kexin' 'Qi, Yuanwei' 'Wu, Xin' 'Jiang, Yun-Bao' _publ_section_title ; Simultaneous formation of helical and sheet-like assemblies from short azapeptides enables spontaneous resolution. ; _journal_issue 41 _journal_name_full Nanoscale _journal_page_first 19221 _journal_page_last 19227 _journal_paper_doi 10.1039/d4nr02872d _journal_volume 16 _journal_year 2024 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C17 H18 N4 O2 S' _chemical_formula_sum 'C17 H18 N4 O2 S' _chemical_formula_weight 342.41 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2527r8 _audit_creation_date 2020-04-20 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2020-04-21 deposited with the CCDC. 2024-09-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.7117(2) _cell_length_b 15.8669(8) _cell_length_c 22.3016(12) _cell_measurement_reflns_used 2725 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 28.6540 _cell_measurement_theta_min 3.8900 _cell_volume 1667.27(14) _computing_cell_refinement 'Bruker FRAMBO' _computing_data_collection 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100.01(10) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0223 _diffrn_reflns_av_unetI/netI 0.0415 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 4598 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 3.654 _exptl_absorpt_coefficient_mu 0.212 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90794 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.313 _refine_diff_density_min -0.297 _refine_diff_density_rms 0.043 _refine_ls_abs_structure_details ; Flack x determined using 967 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.08(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 2876 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0329 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.2684P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0727 _refine_ls_wR_factor_ref 0.0759 _reflns_Friedel_coverage 0.642 _reflns_Friedel_fraction_full 0.943 _reflns_Friedel_fraction_max 0.943 _reflns_number_gt 2659 _reflns_number_total 2876 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr02872d2.cif _cod_data_source_block p _cod_depositor_comments 'Adding full bibliography for 1572720--1572724.cif.' _cod_database_code 1572720 _shelx_shelxl_version_number 2014/8 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C9(H9) 2.b Me refined with riding coordinates: C1(H1A,H1B,H1C) 2.c Aromatic/amide H refined with riding coordinates: N1(H1), N2(H2), N4(H4), N3(H3), C3(H3A), C4(H4A), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16) ; _shelx_res_file ; p.res created by SHELXL-2014/8 TITL P in P2(1)2(1)2(1) CELL 0.71073 4.7117 15.8669 22.3016 90 90 90 ZERR 4 0.0002 0.0008 0.0012 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O S UNIT 68 72 16 8 4 L.S. 4 PLAN 20 HTAB N1 O1 HTAB N3 O2 conf bond $h htab fmap 2 acta OMIT 0 50 REM REM REM WGHT 0.031900 0.268400 FVAR 0.36647 S1 5 -0.053788 1.227497 0.846757 11.00000 0.02157 0.01603 = 0.01826 0.00056 -0.00008 0.00326 N1 3 0.158830 1.081887 0.887340 11.00000 0.01953 0.01917 = 0.01828 0.00169 0.00107 0.00610 AFIX 43 H1 2 0.277087 1.041149 0.882569 11.00000 -1.20000 AFIX 0 O2 4 0.026049 0.992974 0.764036 11.00000 0.01176 0.01961 = 0.02228 -0.00099 0.00014 -0.00097 O1 4 0.263620 0.890980 0.872959 11.00000 0.02595 0.01745 = 0.01848 -0.00243 -0.00134 0.00024 C17 1 0.152057 1.141441 0.844986 11.00000 0.01329 0.01629 = 0.01583 -0.00328 -0.00448 -0.00163 N2 3 0.327955 1.129547 0.797051 11.00000 0.01620 0.01190 = 0.01902 0.00100 0.00415 -0.00174 AFIX 43 H2 2 0.362788 1.170832 0.773174 11.00000 -1.20000 AFIX 0 N4 3 0.274764 0.833074 0.780725 11.00000 0.02142 0.01126 = 0.01697 -0.00281 0.00044 -0.00232 AFIX 43 H4 2 0.227368 0.792279 0.757393 11.00000 -1.20000 AFIX 0 N3 3 0.451416 1.051225 0.786470 11.00000 0.01138 0.01530 = 0.02197 -0.00106 0.00016 -0.00046 AFIX 43 H3 2 0.631743 1.044685 0.790202 11.00000 -1.20000 AFIX 0 C1 1 0.492673 0.895274 0.690728 11.00000 0.02065 0.01819 = 0.02165 -0.00167 0.00637 -0.00057 AFIX 33 H1A 2 0.603057 0.942384 0.677100 11.00000 -1.50000 H1B 2 0.593381 0.843929 0.682617 11.00000 -1.50000 H1C 2 0.313832 0.894542 0.670111 11.00000 -1.50000 AFIX 0 C2 1 0.021930 0.759914 0.860170 11.00000 0.01774 0.01953 = 0.01301 0.00386 -0.00334 0.00194 C3 1 0.037477 0.679901 0.833816 11.00000 0.02151 0.02052 = 0.01758 0.00182 -0.00021 0.00048 AFIX 43 H3A 2 0.156138 0.671040 0.801094 11.00000 -1.20000 AFIX 0 C4 1 -0.203976 1.014779 0.947136 11.00000 0.02231 0.02525 = 0.02175 0.00339 -0.00163 0.00459 AFIX 43 H4A 2 -0.221596 0.974049 0.917380 11.00000 -1.20000 AFIX 0 C5 1 0.016948 1.141355 0.984265 11.00000 0.03357 0.02241 = 0.02140 0.00222 -0.00275 0.00532 AFIX 43 H5 2 0.147414 1.184837 0.979552 11.00000 -1.20000 AFIX 0 C6 1 0.284846 0.985280 0.770217 11.00000 0.01546 0.01827 = 0.00888 -0.00076 0.00125 -0.00120 C7 1 -0.015310 1.080406 0.940158 11.00000 0.02203 0.02017 = 0.01493 0.00248 -0.00067 0.00720 C8 1 -0.305701 0.626664 0.904372 11.00000 0.02434 0.02885 = 0.02124 0.01163 -0.00334 -0.00705 AFIX 43 H8 2 -0.416614 0.582569 0.918714 11.00000 -1.20000 AFIX 0 C9 1 0.441431 0.903169 0.758029 11.00000 0.01147 0.01755 = 0.01838 -0.00015 0.00168 -0.00253 AFIX 13 H9 2 0.624742 0.904350 0.778774 11.00000 -1.20000 AFIX 0 C10 1 -0.123082 0.613910 0.856270 11.00000 0.02961 0.02035 = 0.01974 0.00366 -0.00451 -0.00181 AFIX 43 H10 2 -0.108576 0.560709 0.839039 11.00000 -1.20000 AFIX 0 C11 1 -0.321252 0.705549 0.930788 11.00000 0.02791 0.03035 = 0.02018 0.00696 0.00544 0.00341 AFIX 43 H11 2 -0.442112 0.714330 0.963160 11.00000 -1.20000 AFIX 0 C12 1 0.194741 0.832716 0.839160 11.00000 0.01675 0.01709 = 0.01568 -0.00075 -0.00127 0.00501 C13 1 -0.157659 0.771362 0.909205 11.00000 0.02567 0.02095 = 0.01941 0.00343 0.00211 0.00252 AFIX 43 H13 2 -0.167639 0.823858 0.927631 11.00000 -1.20000 AFIX 0 C14 1 -0.149033 1.136224 1.035523 11.00000 0.04613 0.03239 = 0.01589 -0.00006 -0.00227 0.01893 AFIX 43 H14 2 -0.131380 1.176982 1.065258 11.00000 -1.20000 AFIX 0 C15 1 -0.339806 1.071198 1.042699 11.00000 0.03727 0.04919 = 0.02132 0.01259 0.00930 0.02122 AFIX 43 H15 2 -0.450452 1.068538 1.077180 11.00000 -1.20000 AFIX 0 C16 1 -0.368228 1.009703 0.998958 11.00000 0.02308 0.04003 = 0.03024 0.01251 0.00418 0.00494 AFIX 43 H16 2 -0.495591 0.965524 1.004150 11.00000 -1.20000 AFIX 0 HKLF 4 REM P in P2(1)2(1)2(1) REM R1 = 0.0329 for 2659 Fo > 4sig(Fo) and 0.0377 for all 2876 data REM 217 parameters refined using 0 restraints END WGHT 0.0319 0.2684 REM Instructions for potential hydrogen bonds HTAB N1 O1 EQIV $1 -x, y-1/2, -z+3/2 HTAB N4 S1_$1 EQIV $2 x+1, y, z HTAB N3 O2_$2 EQIV $3 -x+1, y-1/2, -z+3/2 HTAB C1 S1_$3 HTAB C1 S1_$1 HTAB C9 O2_$2 REM Highest difference peak 0.313, deepest hole -0.297, 1-sigma level 0.043 Q1 1 0.2476 1.1550 0.7617 11.00000 0.05 0.31 Q2 1 0.1240 0.8130 0.7606 11.00000 0.05 0.18 Q3 1 -0.0025 0.8802 0.8830 11.00000 0.05 0.15 Q4 1 -0.2414 0.6636 0.9277 11.00000 0.05 0.15 Q5 1 -0.0491 1.1218 0.9547 11.00000 0.05 0.15 Q6 1 -0.0088 0.7319 0.8438 11.00000 0.05 0.15 Q7 1 -0.0460 0.9192 0.9271 11.00000 0.05 0.15 Q8 1 0.1197 0.7837 0.8469 11.00000 0.05 0.14 Q9 1 0.2314 1.1389 0.8211 11.00000 0.05 0.14 Q10 1 0.8741 0.8805 0.7813 11.00000 0.05 0.14 Q11 1 0.0378 0.6360 0.8527 11.00000 0.05 0.14 Q12 1 0.0182 1.2602 0.8054 11.00000 0.05 0.13 Q13 1 -0.1581 0.8628 0.8418 11.00000 0.05 0.13 Q14 1 -0.0126 0.8438 0.9299 11.00000 0.05 0.13 Q15 1 0.0056 0.7622 0.8991 11.00000 0.05 0.13 Q16 1 0.6327 1.0229 0.8563 11.00000 0.05 0.13 Q17 1 0.1481 1.1220 0.8019 11.00000 0.05 0.13 Q18 1 0.0526 1.1820 0.8485 11.00000 0.05 0.13 Q19 1 0.3312 0.8732 0.7707 11.00000 0.05 0.13 Q20 1 0.4457 1.2317 0.9726 11.00000 0.05 0.13 ; _shelx_res_checksum 14960 _shelx_hkl_file ; 0 0 4 57.42 1.64 0 0 5 0.43 0.37 0 0 6 78.87 2.36 0 0 7 6.99 0.90 0 0 8 80.89 2.76 0 0 9 0.74 0.43 0 0 10 616.13 8.44 0 0 11 0.60 0.63 0 0 12 4.96 0.95 0 0 13 0.76 0.64 0 0 14 259.11 6.51 0 0 15 0.28 0.62 0 0 -15 2.38 0.81 0 0 -16 196.79 6.48 0 0 16 209.50 6.31 0 0 17 -0.36 0.68 0 0 18 39.63 3.02 0 0 19 0.14 0.86 0 0 20 129.43 5.77 0 0 21 1.13 0.87 0 0 22 14.03 2.10 0 0 23 0.44 1.01 0 0 24 8.93 1.77 0 0 25 1.78 1.11 0 0 26 54.03 4.53 0 0 27 1.01 1.07 0 -1 4 265.94 3.57 0 1 4 267.59 3.59 0 -1 5 842.30 6.99 0 1 5 864.15 7.15 0 1 6 163.05 3.40 0 -1 6 159.29 3.34 0 -1 7 146.47 3.45 0 1 7 137.90 3.38 0 -1 8 626.97 7.67 0 1 8 632.69 7.65 0 1 9 173.43 4.26 0 -1 9 173.30 4.29 0 1 10 840.15 9.88 0 -1 10 892.17 10.15 0 1 11 2.49 0.70 0 -1 11 2.33 0.79 0 -1 12 432.08 7.80 0 1 12 420.35 7.70 0 -1 13 63.67 3.14 0 1 13 58.74 3.03 0 1 14 19.85 1.87 0 -1 14 17.79 1.79 0 -1 -14 18.00 1.87 0 -1 15 -0.43 0.64 0 1 -15 -0.40 0.61 0 1 15 0.17 0.53 0 -1 -15 0.00 0.32 0 1 16 28.83 2.41 0 -1 -16 27.00 2.41 0 1 -16 29.33 2.48 0 -1 16 31.64 2.53 0 -1 17 46.59 3.19 0 1 17 47.21 3.11 0 1 18 59.00 3.61 0 -1 18 57.88 3.70 0 -1 19 139.99 5.91 0 1 19 137.57 5.70 0 -1 20 102.94 5.20 0 1 20 102.50 5.06 0 -1 21 1.61 0.89 0 1 21 -0.84 0.92 0 -1 22 27.83 2.97 0 1 22 25.27 2.79 0 -1 23 165.78 7.31 0 1 23 159.33 7.02 0 1 24 4.33 1.40 0 -1 24 7.08 1.67 0 -1 25 35.78 3.71 0 1 25 34.76 3.51 0 1 26 27.44 3.25 0 1 27 49.49 4.42 0 1 28 0.76 1.07 0 2 3 444.18 4.65 0 2 4 2411.50 11.68 0 2 5 290.33 4.36 0 -2 6 854.25 8.22 0 2 6 876.82 8.15 0 2 7 19.87 1.34 0 -2 7 20.86 1.40 0 2 8 84.31 2.89 0 -2 8 87.43 2.98 0 2 9 90.02 3.16 0 -2 9 88.96 3.15 0 -2 10 162.50 4.51 0 2 10 158.53 4.38 0 -2 11 6.01 0.99 0 2 11 4.58 0.83 0 -2 12 212.78 5.66 0 2 12 205.26 5.41 0 -2 13 1.28 0.62 0 -2 -13 1.35 0.63 0 2 13 -0.29 0.60 0 2 14 103.67 4.18 0 -2 -14 108.94 4.52 0 -2 14 108.25 4.35 0 -2 -15 193.74 6.27 0 2 15 181.91 5.76 0 -2 15 189.30 6.08 0 2 16 317.03 7.83 0 -2 -16 321.28 8.40 0 -2 16 320.21 8.13 0 2 17 9.67 1.47 0 -2 17 9.67 1.60 0 -2 18 73.29 4.24 0 2 18 70.27 3.95 0 -2 19 0.46 0.62 0 2 19 0.78 0.59 0 -2 20 22.77 2.54 0 2 20 24.45 2.55 0 2 21 297.46 8.88 0 -2 21 302.62 9.40 0 -2 22 74.58 4.83 0 2 22 78.46 4.72 0 2 23 3.24 1.08 0 2 24 5.09 1.50 0 2 25 1.64 1.16 0 2 26 4.43 1.44 0 2 27 6.56 1.63 0 2 28 0.73 1.02 0 3 0 0.59 0.35 0 3 1 785.57 6.61 0 3 2 4.38 0.56 0 3 3 276.16 4.15 0 3 4 379.53 5.06 0 3 5 133.16 3.18 0 3 6 325.44 5.20 0 3 7 1000.60 9.65 0 3 8 183.30 4.36 0 -3 -8 185.45 4.60 0 3 9 1.13 0.48 0 -3 -9 1.44 0.53 0 -3 -10 4.83 0.87 0 3 10 6.39 0.94 0 -3 -11 44.79 2.64 0 3 11 50.81 2.64 0 -3 -12 5.41 1.02 0 3 12 6.68 1.09 0 -3 -13 412.22 8.62 0 -3 13 379.85 8.14 0 3 13 390.68 7.86 0 3 14 13.44 1.59 0 -3 14 15.12 1.78 0 -3 -14 17.05 1.90 0 3 15 53.56 3.15 0 -3 -15 52.92 3.40 0 -3 15 54.50 3.36 0 3 -15 52.03 3.22 0 -3 -16 157.03 5.97 0 3 16 157.70 5.58 0 3 17 10.76 1.60 0 3 18 68.52 3.91 0 3 19 4.17 1.13 0 3 20 70.53 4.22 0 3 21 11.68 1.89 0 3 22 1.54 1.03 0 3 23 31.01 3.09 0 3 24 5.58 1.40 0 3 25 14.16 2.29 0 3 26 6.56 1.70 0 3 27 0.25 0.81 0 3 28 26.17 3.32 0 4 0 231.74 4.31 0 4 1 12.97 1.05 0 4 2 2.54 0.57 0 4 3 5.22 0.70 0 -4 -3 5.35 0.72 0 4 4 75.26 2.51 0 -4 -4 76.82 2.61 0 4 5 55.03 2.21 0 -4 -5 52.19 2.25 0 -4 -6 59.40 2.50 0 4 6 57.67 2.36 0 4 7 148.45 3.92 0 -4 -7 147.39 4.10 0 4 8 44.33 2.25 0 -4 -8 40.95 2.28 0 -4 -9 164.87 4.77 0 4 9 155.58 4.39 0 4 10 228.16 5.48 0 -4 -10 226.45 5.80 0 -4 -11 190.67 5.57 0 4 11 189.89 5.19 0 4 12 273.99 6.47 0 -4 -12 263.50 6.81 0 -4 -13 102.63 4.41 0 4 13 106.10 4.16 0 -4 -14 123.46 5.01 0 4 14 114.15 4.47 0 4 -14 122.80 4.76 0 -4 -15 0.42 0.55 0 4 15 0.02 0.52 0 4 -15 0.82 0.71 0 4 16 19.06 2.00 0 -4 -16 19.85 2.17 0 4 17 29.95 2.56 0 4 18 29.33 2.61 0 4 19 19.50 2.28 0 4 20 19.76 2.29 0 4 21 1.49 0.97 0 4 22 20.36 2.50 0 4 23 2.31 1.07 0 4 24 22.22 2.66 0 4 25 10.59 1.96 0 4 26 25.37 3.08 0 4 27 39.40 3.92 0 4 28 3.41 1.46 0 5 0 -0.21 0.41 0 5 1 100.20 3.08 0 -5 -2 148.32 3.84 0 5 2 153.00 3.77 0 5 3 466.45 6.63 0 -5 -3 456.64 6.78 0 5 4 132.01 3.61 0 -5 -4 129.95 3.72 0 5 5 10.19 1.07 0 -5 -5 10.49 1.11 0 5 6 97.74 3.28 0 -5 -6 103.29 3.51 0 -5 -7 0.38 0.43 0 5 7 -0.41 0.51 0 5 8 41.58 2.30 0 -5 -8 44.11 2.48 0 -5 -9 37.62 2.37 0 5 9 39.32 2.28 0 -5 -10 2.54 0.73 0 5 10 3.11 0.83 0 -5 -11 63.71 3.31 0 5 11 57.56 2.95 0 -5 -12 117.81 4.69 0 5 12 121.08 4.43 0 -5 -13 32.19 2.54 0 5 13 30.41 2.33 0 5 -13 35.88 2.52 0 5 -14 310.51 7.62 0 5 14 300.14 7.39 0 -5 -14 305.56 8.13 0 -5 -15 11.22 1.63 0 5 15 9.07 1.41 0 5 16 4.27 1.09 0 5 17 2.57 0.91 0 5 18 154.28 5.97 0 5 19 217.43 7.31 0 5 20 104.12 5.17 0 5 21 23.27 2.59 0 5 22 70.28 4.50 0 5 23 -0.12 0.78 0 5 24 2.04 0.97 0 5 25 1.08 0.99 0 5 26 2.34 1.10 0 5 27 19.22 2.80 0 6 0 12.36 1.24 0 6 1 71.50 2.88 0 -6 -2 40.45 2.23 0 6 2 40.36 2.14 0 -6 -3 7.85 1.03 0 6 3 8.25 1.05 0 -6 -4 1320.25 12.86 0 6 4 1300.88 12.08 0 -6 -5 25.38 1.83 0 6 5 25.58 1.75 0 -6 -6 7.44 1.06 0 6 6 5.29 0.91 0 6 7 115.49 3.88 0 -6 -7 129.92 4.32 0 -6 -8 4.72 0.92 0 6 8 4.10 0.81 0 -6 -9 50.36 2.89 0 6 9 45.19 2.56 0 6 10 24.10 1.93 0 6 -10 22.11 1.83 0 -6 -10 25.40 2.13 0 6 -11 44.13 2.64 0 6 11 41.76 2.59 0 -6 -11 43.07 2.82 0 -6 -12 100.11 4.48 0 6 -12 92.22 4.01 0 6 12 104.21 4.23 0 -6 -13 72.75 3.91 0 6 -13 73.73 3.66 0 6 13 67.49 3.47 0 -6 -14 0.68 0.42 0 6 -14 0.56 0.54 0 6 14 0.13 0.56 0 6 15 20.06 2.07 0 -6 -15 19.16 2.15 0 6 16 14.43 1.82 0 6 17 5.66 1.22 0 6 18 99.06 4.83 0 6 19 21.31 2.34 0 6 20 72.57 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0 8 2 16.01 1.60 0 -8 -3 23.19 2.00 0 8 3 28.96 2.11 0 -8 -4 6.03 1.04 0 8 4 6.47 1.04 0 -8 -5 27.55 2.17 0 8 5 30.75 2.17 0 -8 -6 45.56 2.83 0 8 6 47.10 2.69 0 8 7 7.45 1.14 0 -8 -7 6.34 1.10 0 8 8 288.56 6.84 0 -8 -8 292.60 7.44 0 8 9 30.63 2.30 0 8 -9 32.01 2.35 0 -8 -9 32.00 2.56 0 -8 -10 10.54 1.54 0 8 10 13.40 1.55 0 8 -10 13.53 1.63 0 8 11 150.90 5.25 0 -8 -11 147.75 5.68 0 8 -11 162.90 5.49 0 -8 -12 3.19 0.98 0 8 12 4.37 1.00 0 8 -12 3.14 0.96 0 8 13 9.50 1.43 0 -8 -13 9.78 1.55 0 8 14 14.79 1.79 0 -8 -14 13.76 1.89 0 8 15 89.04 4.44 0 8 16 4.86 1.21 0 8 17 129.75 5.59 0 8 18 104.35 5.14 0 8 19 14.79 2.04 0 8 20 79.02 4.69 0 8 21 31.39 3.08 0 8 22 29.19 3.04 0 8 23 3.11 1.27 0 8 24 29.15 3.21 0 8 25 147.93 7.20 0 8 26 11.98 2.22 0 8 27 1.68 1.18 0 9 0 0.38 0.55 0 9 1 21.25 1.94 0 9 -1 23.30 2.17 0 9 2 153.87 5.09 0 9 3 3.13 0.98 0 -9 -4 0.17 0.41 0 9 4 0.48 0.51 0 9 5 293.51 6.99 0 -9 -5 288.59 7.42 0 9 6 89.56 3.92 0 -9 -6 96.25 4.35 0 9 7 38.09 2.58 0 -9 -7 32.98 2.62 0 9 8 111.20 4.47 0 -9 -8 120.14 5.01 0 9 9 67.84 3.54 0 -9 -9 67.33 3.84 0 9 -10 9.90 1.39 0 9 10 8.16 1.33 0 -9 -10 8.94 1.50 0 9 -11 1.40 0.62 0 -9 -11 1.92 0.80 0 9 11 0.82 0.57 0 -9 -12 87.47 4.67 0 9 12 89.52 4.27 0 9 13 24.46 2.28 0 -9 -13 26.97 2.70 0 9 14 40.66 3.00 0 9 15 2.37 0.78 0 9 16 12.12 1.82 0 9 17 37.48 3.08 0 9 18 0.55 0.90 0 9 19 17.34 2.28 0 9 20 32.67 3.09 0 9 21 25.28 2.81 0 9 22 25.46 2.92 0 9 23 7.13 1.58 0 9 24 32.64 3.39 0 9 25 39.13 3.79 0 9 26 65.49 4.98 0 10 0 38.15 2.75 0 10 -1 92.33 4.34 0 10 1 94.46 4.28 0 10 -2 1.72 0.73 0 10 2 1.46 0.50 0 10 3 0.05 0.63 0 10 4 7.90 1.30 0 10 5 86.44 3.98 0 -10 -5 93.90 4.52 0 -10 -6 163.04 5.95 0 10 6 150.69 5.28 0 10 7 199.06 6.14 0 -10 -7 212.18 6.85 0 -10 -8 31.57 2.70 0 10 8 31.76 2.48 0 -10 -9 17.08 2.06 0 10 9 20.06 2.04 0 10 -10 15.28 1.83 0 10 10 15.93 1.83 0 -10 -10 16.02 2.03 0 -10 -11 73.63 4.39 0 10 11 79.12 4.08 0 10 12 9.99 1.50 0 -10 -12 14.25 2.00 0 10 13 19.38 2.10 0 10 14 25.22 2.47 0 10 15 181.99 6.61 0 10 16 251.80 7.92 0 10 17 55.05 3.80 0 10 18 2.15 0.93 0 10 19 66.64 4.36 0 10 20 4.00 1.28 0 10 21 130.80 6.35 0 10 22 8.12 1.69 0 10 23 1.57 1.03 0 10 24 4.05 1.35 0 10 25 4.98 1.52 0 10 26 3.06 1.52 0 11 0 -0.27 0.70 0 11 1 55.81 3.46 0 11 -1 51.24 3.44 0 11 2 123.17 5.08 0 11 -2 134.95 5.64 0 11 -3 0.04 0.75 0 11 3 -0.77 0.88 0 11 4 316.33 8.07 0 11 5 98.75 4.48 0 11 6 27.47 2.43 0 -11 -6 30.65 2.75 0 -11 -7 0.47 0.57 0 11 7 -0.14 0.55 0 11 8 168.95 5.95 0 -11 -8 164.14 6.41 0 11 9 20.29 2.13 0 -11 -9 24.81 2.51 0 -11 -10 91.03 4.91 0 11 10 84.19 4.28 0 11 11 56.08 3.54 0 -11 -11 51.59 3.80 0 11 12 1.69 0.79 0 11 13 4.23 1.11 0 11 14 31.10 2.78 0 11 15 3.95 1.14 0 11 16 199.12 7.17 0 11 17 17.67 2.28 0 11 18 175.46 7.00 0 11 19 17.43 2.35 0 11 20 31.18 3.12 0 11 21 0.34 0.80 0 11 22 7.12 1.65 0 11 23 7.10 1.61 0 11 24 2.37 1.00 0 11 25 2.20 1.25 0 12 0 40.06 3.15 0 12 1 343.09 8.95 0 12 -1 335.02 9.09 0 12 -2 15.28 2.00 0 12 2 14.05 1.86 0 12 3 107.15 4.93 0 12 -3 107.20 5.32 0 12 4 27.09 2.54 0 12 5 63.65 3.73 0 12 6 16.16 1.94 0 12 7 2.83 0.80 0 -12 -7 3.44 1.05 0 12 8 19.68 2.14 0 -12 -8 18.56 2.33 0 12 9 55.06 3.57 0 -12 -9 50.02 3.78 0 12 10 45.40 3.27 0 -12 -10 47.68 3.73 0 12 11 18.42 2.16 0 12 12 15.32 2.02 0 12 13 0.28 0.68 0 12 14 7.76 1.51 0 12 15 57.10 3.93 0 12 16 11.66 1.89 0 12 17 0.13 0.68 0 12 18 87.71 5.09 0 12 19 4.31 1.29 0 12 20 4.52 1.24 0 12 21 77.64 5.05 0 12 22 8.22 1.85 0 12 23 -0.45 0.84 0 12 24 3.62 1.24 0 12 25 41.75 3.99 0 13 0 0.32 0.74 0 13 -1 27.37 2.75 0 13 1 31.24 2.90 0 13 -2 402.33 10.50 0 13 2 410.64 10.06 0 13 3 204.77 7.10 0 13 -3 197.67 7.51 0 13 -4 30.17 3.02 0 13 4 29.33 2.67 0 13 5 164.76 6.31 0 13 6 21.94 2.38 0 13 7 6.39 1.35 0 13 8 53.53 3.64 0 -13 -8 49.39 3.88 0 13 9 13.00 1.83 0 13 10 12.36 1.85 0 13 11 131.83 5.82 0 13 12 97.83 5.05 0 13 13 70.53 4.35 0 13 14 183.02 7.01 0 13 15 52.48 3.80 0 13 16 1.69 1.12 0 13 17 26.43 2.86 0 13 18 19.16 2.51 0 13 19 1.70 1.21 0 13 20 11.74 2.10 0 13 21 11.92 2.17 0 13 22 123.05 6.55 0 13 23 2.85 1.29 0 13 24 14.98 2.51 0 14 0 34.84 3.19 0 14 -1 90.58 5.10 0 14 1 86.06 4.87 0 14 2 81.37 4.70 0 14 -2 78.11 4.86 0 14 -3 128.85 6.33 0 14 3 125.17 5.78 0 14 4 30.92 2.88 0 14 -4 31.65 3.26 0 14 -5 72.81 4.93 0 14 5 76.51 4.44 0 14 6 4.30 1.20 0 14 7 64.37 4.13 0 14 8 1.92 0.98 0 14 9 49.27 3.62 0 14 10 10.73 1.83 0 14 11 31.81 3.01 0 14 12 11.78 1.93 0 14 13 -0.61 0.74 0 14 14 2.04 0.99 0 14 15 20.78 2.50 0 14 16 10.75 1.87 0 14 17 5.24 1.40 0 14 18 8.08 1.78 0 14 19 -1.02 0.87 0 14 20 15.49 2.41 0 14 21 42.95 3.87 0 14 22 12.56 2.18 0 14 23 3.53 1.30 0 15 0 1.16 0.86 0 15 1 164.92 6.99 0 15 -1 164.82 7.12 0 15 -2 114.64 5.98 0 15 2 122.87 6.00 0 15 -3 21.69 2.78 0 15 3 22.66 2.62 0 15 -4 2.80 1.24 0 15 4 1.11 0.75 0 15 -5 39.67 3.77 0 15 5 31.36 3.02 0 15 -6 46.56 4.16 0 15 6 46.67 3.62 0 15 7 237.27 8.07 0 15 8 28.54 2.86 0 15 9 72.83 4.54 0 15 10 -0.29 0.74 0 15 11 4.08 1.23 0 15 12 66.59 4.41 0 15 13 0.65 0.68 0 15 14 40.85 3.52 0 15 15 2.44 0.92 0 15 16 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-2 -4 26 11.55 2.29 -2 5 25 47.66 4.50 -2 5 24 80.31 5.58 -2 5 23 15.49 2.54 -2 5 22 13.44 2.31 -2 5 21 6.31 1.64 -2 5 20 9.12 1.83 -2 5 19 35.80 3.43 -2 5 18 3.51 1.19 -2 5 17 33.66 3.20 -2 -5 -17 35.01 2.69 -2 5 16 63.86 4.25 -2 -5 -16 66.69 3.57 -2 5 15 40.11 3.33 -2 -5 -15 39.17 2.63 -2 5 14 126.26 5.73 2 5 -14 144.21 5.60 -2 -5 -14 133.81 4.60 2 5 -13 36.78 2.77 -2 -5 -13 37.76 2.34 -2 5 13 34.63 3.04 2 5 -12 5.96 1.11 -2 -5 -12 4.04 0.75 -2 5 12 5.09 1.22 2 5 -11 20.13 1.91 -2 -5 -11 17.44 1.42 -2 5 11 18.47 2.13 -2 -5 -10 130.03 3.64 -2 5 10 123.06 5.33 -2 -5 -9 79.36 2.64 -2 5 9 84.22 4.34 -2 5 8 9.11 1.45 2 5 -8 10.19 1.17 -2 -5 -8 9.94 0.87 -2 5 7 13.87 1.77 2 5 -7 12.96 1.24 -2 -5 -7 14.67 0.94 2 5 -6 210.80 4.65 -2 -5 -6 211.80 3.10 -2 5 6 209.78 6.60 2 5 -5 77.84 2.69 -2 -5 -5 76.95 1.53 -2 5 5 90.08 4.34 2 5 -4 149.89 3.37 -2 5 4 144.26 5.44 2 5 -3 204.19 3.57 -2 5 3 195.34 6.30 -2 5 2 113.84 4.80 2 5 -2 101.97 2.22 2 5 -1 41.50 1.16 -2 5 1 41.83 2.95 -2 5 0 5.75 1.19 -2 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6.87 -2 8 -4 70.71 4.60 2 -8 -5 56.25 4.06 2 -8 -6 20.53 2.49 2 8 7 6.23 0.54 2 8 8 208.35 3.42 2 8 9 73.20 2.25 2 8 10 31.39 1.63 2 8 11 88.64 2.92 2 8 12 66.97 2.72 2 8 13 30.75 1.98 2 8 14 23.14 1.81 2 8 15 2.03 0.72 2 8 16 8.59 1.27 2 8 17 18.39 1.89 2 8 18 53.22 3.27 2 8 19 23.17 2.25 2 8 20 1.83 0.80 2 8 21 12.78 1.84 -2 9 23 2.08 1.47 -2 9 22 10.59 2.16 -2 9 21 28.17 3.38 -2 9 20 19.63 2.86 -2 9 19 4.34 1.38 -2 9 18 33.70 3.55 -2 9 17 3.68 1.26 -2 -9 -16 10.02 1.53 -2 9 16 8.54 1.82 -2 9 15 79.77 5.21 -2 -9 -15 77.26 3.91 -2 9 14 273.86 9.41 -2 -9 -14 249.97 6.77 -2 9 13 27.21 3.06 -2 -9 -13 27.41 2.17 -2 -9 -12 155.87 4.85 -2 9 12 157.31 6.99 2 9 -12 163.26 5.60 -2 -9 -11 55.83 2.78 -2 9 11 54.58 4.11 2 9 -11 51.14 3.03 -2 9 10 8.46 1.73 2 9 -10 11.19 1.40 -2 -9 -10 8.75 1.06 -2 -9 -9 24.42 1.63 -2 9 9 27.17 2.89 -2 9 8 66.70 4.40 -2 -9 -8 69.36 2.50 -2 9 7 13.03 2.02 2 9 -7 19.48 1.52 -2 9 6 24.14 2.68 2 9 -6 25.26 1.65 2 9 -5 33.54 1.74 -2 9 5 34.02 3.16 -2 9 4 45.32 3.65 2 9 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10 65.26 3.19 -4 7 -10 59.62 5.21 -4 -7 11 1.98 0.79 -4 7 -11 1.76 1.23 -4 7 -12 7.65 2.13 -4 -7 12 7.96 1.30 -4 -7 13 23.68 2.20 -4 -7 14 16.90 1.94 -4 -7 15 19.19 2.16 -4 -7 16 13.30 1.86 -4 -7 17 7.94 1.56 -4 -7 18 16.75 2.28 -4 -7 19 0.65 0.87 -4 -7 20 10.85 1.99 -4 -7 21 29.50 3.20 -4 8 17 36.68 4.15 -4 8 16 14.56 2.64 -4 8 15 21.99 3.18 -4 8 14 15.01 2.68 -4 8 13 12.45 2.46 -4 8 12 0.49 0.90 -4 8 11 50.67 4.60 -4 8 10 36.37 3.88 -4 8 9 15.10 2.54 -4 8 8 106.72 6.47 -4 8 7 61.14 4.87 -4 8 6 54.82 4.62 -4 8 5 16.42 2.56 -4 8 4 3.57 1.33 -4 8 3 8.47 1.91 -4 8 2 106.43 6.44 -4 8 1 8.75 1.95 -4 8 0 7.23 1.92 -4 8 -1 9.11 2.08 -4 8 -2 111.52 6.66 -4 8 -3 10.38 2.10 -4 8 -4 1.04 1.02 -4 8 -5 18.29 2.82 -4 8 -6 51.63 4.79 -4 8 -7 60.68 5.21 -4 8 -8 94.77 6.55 -4 8 -9 15.73 2.83 -4 8 -10 29.32 3.84 -4 8 -11 48.00 4.94 -4 8 -12 7.53 2.13 -4 9 16 2.41 1.31 -4 9 15 4.60 1.69 -4 9 14 17.20 2.81 -4 9 13 7.64 2.03 -4 9 12 61.62 5.17 -4 9 11 24.63 3.34 -4 9 10 38.10 4.07 -4 9 9 38.22 4.03 -4 9 8 33.25 3.78 -4 9 7 13.08 2.42 -4 9 6 38.09 4.00 -4 9 5 31.04 3.62 -4 9 4 -0.57 1.20 -4 9 3 1.50 1.04 -4 9 2 32.29 3.73 -4 9 1 5.52 1.49 -4 9 0 -0.87 1.19 -4 9 -1 3.29 1.32 -4 9 -2 39.58 4.20 -4 9 -3 0.17 0.88 -4 9 -4 0.38 0.89 -4 9 -5 28.25 3.60 -4 9 -6 42.64 4.49 -4 9 -7 10.73 2.32 -4 9 -8 30.83 3.94 -4 9 -9 38.02 4.41 -4 9 -10 38.39 4.48 -4 9 -11 16.09 3.06 -4 9 -12 72.94 6.29 -4 9 -13 9.99 2.48 -4 10 15 10.49 2.41 -4 10 14 155.37 8.55 -4 10 13 16.68 2.97 -4 10 12 38.55 4.28 -4 10 11 6.43 1.92 -4 10 10 15.75 2.77 -4 10 9 4.31 1.66 -4 10 8 85.48 6.18 -4 10 7 0.54 0.87 -4 10 6 37.09 4.04 -4 10 5 8.97 2.11 -4 10 4 19.90 3.03 -4 10 3 18.73 2.93 -4 10 2 105.22 6.85 -4 10 1 5.91 1.78 -4 10 0 4.90 1.69 -4 10 -1 5.33 1.78 -4 10 -2 114.22 7.20 -4 10 -3 15.12 2.78 -4 10 -4 18.59 3.11 -4 10 -5 3.99 1.49 -4 10 -6 39.73 4.36 -4 10 -7 0.01 1.11 -4 10 -8 82.58 6.47 -4 10 -9 4.48 1.58 -4 10 -10 14.87 2.90 -4 10 -11 8.72 2.46 -4 10 -12 38.30 4.70 -4 10 -13 20.24 3.59 -4 10 -14 147.83 9.45 -4 11 13 33.44 4.02 -4 11 12 29.28 3.85 -4 11 11 26.28 3.59 -4 11 10 1.20 1.16 -4 11 9 56.78 5.21 -4 11 8 34.48 4.07 -4 11 7 19.00 3.05 -4 11 6 13.23 2.55 -4 11 5 7.38 1.97 -4 11 4 0.18 0.99 -4 11 3 7.52 2.05 -4 11 2 -2.76 1.46 -4 11 1 7.79 1.98 -4 11 0 23.04 3.33 -4 11 -1 16.73 2.91 -4 11 -2 3.18 1.36 -4 11 -3 8.19 2.14 -4 11 -4 1.55 1.64 -4 11 -5 10.64 2.48 -4 11 -6 7.73 2.16 -4 11 -7 19.88 3.37 -4 11 -8 31.59 4.25 -4 11 -9 49.75 5.30 -4 11 -10 0.29 1.40 -4 11 -11 30.80 4.20 -4 11 -12 32.67 4.49 -4 11 -13 34.58 4.69 -4 11 -14 -0.14 1.21 -4 12 11 10.90 2.47 -4 12 10 48.09 4.96 -4 12 9 8.28 2.19 -4 12 8 56.32 5.32 -4 12 7 5.26 1.72 -4 12 6 11.20 2.38 -4 12 5 4.58 1.95 -4 12 4 11.03 2.42 -4 12 3 3.61 1.44 -4 12 2 91.16 6.78 -4 12 1 17.87 3.01 -4 12 0 37.91 4.40 -4 12 -1 28.79 3.81 -4 12 -2 92.98 6.93 -4 12 -3 0.86 1.22 -4 12 -4 12.90 2.66 -4 12 -5 4.51 1.84 -4 12 -6 12.84 2.79 -4 12 -7 9.18 2.44 -4 12 -8 45.81 5.14 -4 12 -9 5.89 2.02 -4 12 -10 47.68 5.40 -4 12 -11 5.07 1.90 -4 12 -12 35.23 4.82 -4 13 9 35.19 4.36 -4 13 8 -0.64 1.63 -4 13 7 3.12 1.51 -4 13 6 41.30 4.72 -4 13 5 78.88 6.45 -4 13 4 0.32 1.34 -4 13 3 18.26 3.11 -4 13 2 3.12 1.55 -4 13 1 14.26 2.95 -4 13 0 2.67 1.62 -4 13 -1 13.31 2.83 -4 13 -2 3.14 1.68 -4 13 -3 16.24 3.07 -4 13 -4 2.09 1.49 -4 13 -5 86.00 6.97 -4 13 -6 37.29 4.73 -4 13 -7 0.75 1.14 -4 13 -8 0.94 1.28 -4 13 -9 49.32 5.54 -4 13 -10 23.47 3.95 -4 14 6 19.85 3.33 -4 14 5 8.57 2.30 -4 14 4 48.60 5.25 -4 14 3 34.02 4.38 -4 14 2 16.39 3.10 -4 14 1 20.96 3.56 -4 14 0 35.10 4.48 -4 14 -1 12.98 2.71 -4 14 -2 15.67 3.04 -4 14 -3 32.87 4.41 -4 14 -4 37.56 4.72 -4 14 -5 8.69 2.52 -4 14 -6 23.31 3.97 -5 0 0 0.05 0.57 -5 0 1 1.16 0.63 -5 0 -1 1.66 0.89 -5 0 -2 8.09 1.48 -5 0 2 9.04 1.56 -5 0 -3 11.06 1.81 -5 0 3 8.82 1.62 -5 0 -4 0.13 0.69 -5 0 4 0.04 0.54 -5 0 5 2.60 1.09 -5 0 -5 2.09 0.78 -5 0 -6 9.46 1.61 -5 0 6 5.39 1.31 -5 0 -7 1.84 0.82 -5 0 7 5.63 1.29 -5 0 8 140.59 6.15 -5 0 -8 150.44 6.50 -5 0 9 27.02 2.78 -5 0 -9 29.70 2.97 -5 0 10 34.07 3.15 -5 0 -10 31.90 3.12 -5 0 11 23.71 2.70 -5 0 -11 22.05 2.70 -5 0 12 1.34 0.85 -5 0 -12 1.20 1.12 -5 0 13 6.21 1.52 -5 0 14 1.95 0.97 -5 0 15 6.89 1.65 -5 0 16 1.04 0.87 -5 0 17 -1.12 0.88 -5 0 18 87.59 5.62 -5 0 19 3.66 1.39 -5 1 18 5.68 1.71 -5 1 17 17.54 2.62 -5 1 16 -1.04 0.98 -5 1 15 29.65 3.30 -5 1 14 1.15 0.69 -5 1 13 1.93 1.08 -5 1 12 2.71 1.19 -5 1 11 49.05 3.95 -5 1 10 4.65 1.31 -5 1 9 32.63 3.15 -5 -1 -9 37.92 3.10 -5 1 8 26.89 2.84 -5 -1 -8 29.01 2.67 -5 -1 -7 5.24 1.19 -5 1 7 2.88 1.01 -5 1 6 14.43 2.06 -5 -1 -6 17.04 2.01 -5 1 5 46.52 3.61 -5 -1 -5 55.36 3.51 -5 1 4 118.57 5.71 -5 -1 -4 121.24 5.12 -5 1 3 24.62 2.65 -5 -1 -3 23.16 2.23 -5 1 2 7.84 1.58 -5 -1 -2 6.61 1.24 -5 -1 -1 242.43 7.01 -5 1 1 240.38 8.02 -5 1 0 22.05 2.53 -5 -1 0 26.33 2.38 -5 -1 1 234.90 7.05 -5 1 -1 232.43 7.92 -5 1 -2 7.13 1.48 -5 -1 2 7.85 1.38 -5 -1 3 23.09 2.29 -5 1 -3 24.17 2.66 -5 1 -4 121.29 5.84 -5 -1 4 131.60 5.41 -5 1 -5 51.58 3.93 -5 -1 5 51.88 3.46 -5 1 -6 13.71 2.06 -5 -1 6 17.91 2.11 -5 -1 7 4.57 1.19 -5 1 -7 -0.14 0.66 -5 -1 8 25.21 2.56 -5 1 -8 21.69 2.63 -5 -1 9 34.21 3.00 -5 1 -9 41.81 3.70 -5 1 -10 2.47 1.04 -5 -1 10 1.79 1.02 -5 -1 11 49.03 3.67 -5 1 -11 49.55 4.18 -5 -1 12 0.46 0.90 -5 1 -12 2.62 1.40 -5 1 -13 0.18 0.81 -5 -1 13 0.63 0.68 -5 -1 14 1.64 1.17 -5 1 -14 1.66 1.08 -5 -1 15 31.79 3.22 -5 -1 16 0.94 0.79 -5 -1 17 16.90 2.43 -5 -1 18 3.46 1.23 -5 -1 19 13.81 2.36 -5 2 18 11.75 2.28 -5 2 17 -3.59 1.42 -5 2 16 9.16 2.02 -5 2 15 6.69 1.83 -5 2 14 30.44 3.36 -5 2 13 8.13 1.72 -5 2 12 49.84 4.14 -5 2 11 8.79 1.85 -5 2 10 8.38 1.79 -5 2 9 7.53 1.69 -5 2 8 8.48 1.74 -5 2 7 0.56 0.70 -5 2 6 0.06 0.62 -5 2 5 29.31 3.04 -5 -2 -5 36.27 2.58 -5 2 4 75.84 4.81 -5 -2 -4 79.41 3.75 -5 2 3 36.39 3.32 -5 -2 -3 38.90 2.67 -5 -2 -2 8.77 1.31 -5 2 2 5.89 1.52 -5 2 1 2.73 1.02 -5 -2 -1 1.07 0.58 -5 2 0 -1.10 0.84 -5 -2 0 -0.54 0.49 -5 2 -1 0.52 0.69 -5 -2 1 3.20 0.88 -5 -2 2 6.47 1.14 -5 2 -2 5.11 1.38 -5 2 -3 35.31 3.31 -5 -2 3 41.72 2.82 -5 2 -4 73.12 4.82 -5 -2 4 75.72 3.83 -5 -2 5 31.89 2.55 -5 2 -5 36.03 3.43 -5 -2 6 0.09 0.53 -5 2 -6 -1.37 0.93 -5 -2 7 1.03 0.70 -5 2 -7 -0.14 0.79 -5 2 -8 10.41 1.95 -5 -2 8 8.78 1.49 -5 2 -9 8.51 1.92 -5 -2 9 7.87 1.44 -5 -2 10 11.38 1.68 -5 2 -10 10.78 2.08 -5 -2 11 10.23 1.71 -5 2 -11 11.05 2.12 -5 2 -12 54.15 4.65 -5 -2 12 51.33 3.67 -5 2 -13 6.18 1.68 -5 -2 13 4.67 1.17 -5 2 -14 27.85 3.46 -5 -2 14 26.62 2.82 -5 2 -15 5.97 1.81 -5 -2 15 5.93 1.43 -5 -2 16 11.32 1.92 -5 2 -16 10.56 2.36 -5 -2 17 -0.28 0.71 -5 -2 18 12.15 2.10 -5 -2 19 3.44 1.25 -5 3 17 11.95 2.40 -5 3 16 7.90 1.93 -5 3 15 104.29 6.33 -5 3 14 15.20 2.45 -5 3 13 0.68 0.86 -5 3 12 28.51 3.25 -5 3 11 28.36 3.17 -5 3 10 13.71 2.26 -5 3 9 1.51 1.04 -5 3 8 5.92 1.55 -5 3 7 10.13 1.87 -5 3 6 28.87 3.19 -5 3 5 38.62 3.63 -5 3 4 10.72 1.95 -5 3 3 1.85 0.99 -5 3 2 39.62 3.60 -5 3 1 -0.17 0.90 -5 -3 0 72.64 3.20 -5 3 0 65.58 4.67 -5 -3 1 0.66 0.47 -5 3 -1 0.39 0.98 -5 -3 2 46.06 2.63 -5 3 -2 41.26 3.70 -5 -3 3 2.13 0.70 -5 3 -3 1.09 0.99 -5 3 -4 6.63 1.64 -5 -3 4 8.81 1.24 -5 -3 5 44.66 2.78 -5 3 -5 33.53 3.46 -5 3 -6 30.27 3.34 -5 -3 6 35.31 2.57 -5 3 -7 8.64 1.87 -5 -3 7 17.51 1.89 -5 3 -8 5.30 1.42 -5 -3 8 4.59 0.98 -5 -3 9 3.72 1.07 -5 3 -9 1.74 0.85 -5 -3 10 14.16 1.82 -5 3 -10 13.81 2.40 -5 3 -11 26.72 3.35 -5 -3 11 27.08 2.56 -5 -3 12 29.06 2.71 -5 3 -12 30.94 3.70 -5 -3 13 -0.10 0.59 -5 3 -13 2.38 1.28 -5 -3 14 17.74 2.22 -5 3 -14 13.67 2.66 -5 3 -15 109.10 7.07 -5 -3 15 105.03 5.46 -5 -3 16 9.66 1.79 -5 3 -16 12.48 2.55 -5 3 -17 12.26 2.60 -5 -3 17 9.83 1.80 -5 -3 18 5.44 1.53 -5 4 16 2.50 1.28 -5 4 15 1.04 0.94 -5 4 14 2.20 1.09 -5 4 13 13.80 2.34 -5 4 12 6.39 1.64 -5 4 11 9.26 2.02 -5 4 10 1.98 1.14 -5 4 9 3.29 1.32 -5 4 8 37.14 3.68 -5 4 7 2.98 1.24 -5 4 6 26.28 3.07 -5 4 5 16.69 2.48 -5 4 4 10.85 2.05 -5 4 3 7.40 1.75 -5 4 2 7.57 1.74 -5 4 1 16.53 2.45 -5 4 0 13.84 2.37 -5 4 -1 19.95 2.88 -5 4 -2 2.29 1.03 -5 4 -3 8.84 1.94 -5 4 -4 8.53 1.86 -5 4 -5 13.60 2.35 -5 4 -6 33.14 3.60 -5 4 -7 2.88 1.46 -5 4 -8 48.58 4.44 -5 -4 8 46.60 2.90 -5 -4 9 2.75 0.86 -5 4 -9 1.77 1.09 -5 -4 10 1.81 0.62 -5 4 -10 1.75 1.01 -5 -4 11 11.44 1.61 -5 4 -11 15.42 2.81 -5 -4 12 6.77 1.39 -5 4 -12 6.38 1.66 -5 4 -13 10.56 2.30 -5 4 -14 6.13 2.05 -5 4 -15 -1.01 1.05 -5 4 -16 2.19 1.40 -5 4 -17 46.44 5.03 -5 4 -18 -1.20 1.20 -5 5 15 3.86 1.50 -5 5 14 6.05 1.81 -5 5 13 4.65 1.56 -5 5 12 2.50 1.28 -5 5 11 26.59 3.33 -5 5 10 53.80 4.63 -5 5 9 19.54 2.78 -5 5 8 3.21 1.34 -5 5 7 1.93 1.03 -5 5 6 25.57 3.14 -5 5 5 5.78 1.61 -5 5 4 9.71 1.99 -5 5 3 34.02 3.56 -5 5 2 -0.80 1.07 -5 5 1 -0.63 1.04 -5 5 0 1.37 1.00 -5 5 -1 0.17 0.88 -5 5 -2 -0.22 0.87 -5 5 -3 33.80 3.68 -5 5 -4 9.41 1.98 -5 5 -5 6.68 1.79 -5 5 -6 20.84 2.95 -5 5 -7 -0.15 1.13 -5 5 -8 2.17 1.22 -5 5 -9 20.39 3.06 -5 5 -10 60.00 5.19 -5 5 -11 27.95 3.63 -5 5 -12 0.64 1.07 -5 5 -13 8.49 2.13 -5 5 -14 8.77 2.32 -5 5 -15 1.84 1.34 -5 5 -16 3.65 1.68 -5 5 -17 5.16 1.96 -5 5 -18 2.23 1.44 -5 6 14 9.40 2.11 -5 6 13 21.45 3.10 -5 6 12 6.10 1.70 -5 6 11 3.36 1.42 -5 6 10 0.01 1.07 -5 6 9 12.35 2.34 -5 6 8 1.57 1.08 -5 6 7 35.75 3.84 -5 6 6 3.84 1.59 -5 6 5 12.82 2.35 -5 6 4 3.55 1.53 -5 6 3 0.15 0.87 -5 6 2 10.70 2.24 -5 6 1 1.35 1.12 -5 6 0 0.98 0.98 -5 6 -1 2.54 1.29 -5 6 -2 11.87 2.37 -5 6 -3 0.08 1.06 -5 6 -4 2.63 0.89 -5 6 -5 11.98 2.39 -5 6 -6 1.96 0.86 -5 6 -7 41.89 4.29 -5 6 -8 3.55 1.42 -5 6 -9 8.54 2.11 -5 6 -10 0.57 0.94 -5 6 -11 -0.01 0.77 -5 6 -12 1.14 1.38 -5 6 -13 19.21 3.18 -5 6 -14 12.96 2.77 -5 6 -15 15.85 3.05 -5 6 -16 9.81 2.57 -5 6 -17 3.93 1.83 -5 7 13 8.08 2.16 -5 7 12 7.78 2.09 -5 7 11 5.17 1.71 -5 7 10 13.29 2.44 -5 7 9 16.13 2.74 -5 7 8 22.37 3.20 -5 7 7 17.08 2.72 -5 7 6 22.08 3.15 -5 7 5 17.87 2.84 -5 7 4 2.50 1.03 -5 7 3 6.61 1.87 -5 7 2 0.52 0.95 -5 7 1 45.28 4.44 -5 7 0 27.02 3.57 -5 7 -1 46.86 4.53 -5 7 -2 -0.65 1.41 -5 7 -3 5.78 1.73 -5 7 -4 2.48 1.54 -5 7 -5 15.53 2.71 -5 7 -6 21.02 3.17 -5 7 -7 14.50 2.70 -5 7 -8 18.40 3.01 -5 7 -9 15.31 3.04 -5 7 -10 19.35 3.24 -5 7 -11 3.50 1.65 -5 7 -12 11.63 2.59 -5 7 -13 5.49 1.95 -5 7 -14 6.52 2.23 -5 7 -15 13.53 2.86 -5 7 -16 0.29 0.79 -5 8 12 0.45 1.19 -5 8 11 2.53 1.22 -5 8 10 16.33 2.78 -5 8 9 8.71 2.23 -5 8 8 8.24 2.06 -5 8 7 33.06 3.91 -5 8 6 7.21 1.92 -5 8 5 7.80 1.99 -5 8 4 33.02 3.91 -5 8 3 19.62 3.03 -5 8 2 0.32 1.36 -5 8 1 30.85 3.80 -5 8 0 3.05 1.22 -5 8 -1 32.89 3.91 -5 8 -2 2.52 1.17 -5 8 -3 18.19 3.01 -5 8 -4 41.10 4.50 -5 8 -5 7.61 2.21 -5 8 -6 10.33 2.42 -5 8 -7 25.94 3.65 -5 8 -8 8.15 2.19 -5 8 -9 7.69 2.12 -5 8 -10 15.96 3.00 -5 8 -11 2.36 1.37 -5 8 -12 1.25 1.29 -5 8 -13 6.59 2.16 -5 8 -14 7.13 2.42 -5 9 10 6.18 1.91 -5 9 9 10.02 2.26 -5 9 8 14.18 2.75 -5 9 7 11.70 2.63 -5 9 6 25.72 3.58 -5 9 5 9.34 2.19 -5 9 4 1.14 1.15 -5 9 3 -0.89 1.21 -5 9 2 4.55 1.68 -5 9 1 8.91 2.16 -5 9 0 3.06 1.37 -5 9 -1 4.96 1.76 -5 9 -2 2.88 1.13 -5 9 -3 0.53 1.17 -5 9 -4 5.29 1.83 -5 9 -5 9.53 2.32 -5 9 -6 26.78 3.84 -5 9 -7 8.70 2.28 -5 9 -8 16.11 3.14 -5 9 -9 4.77 1.87 -5 9 -10 8.62 2.17 -5 9 -11 6.91 2.24 -5 9 -12 10.97 2.71 -5 10 8 9.50 2.45 -5 10 7 22.55 3.49 -5 10 6 4.46 1.43 -5 10 5 22.31 3.57 -5 10 4 3.95 1.62 -5 10 3 79.90 6.37 -5 10 2 5.88 1.98 -5 10 1 13.26 2.74 -5 10 0 -0.54 1.18 -5 10 -1 14.38 2.90 -5 10 -2 2.49 1.57 -5 10 -3 75.38 6.35 -5 10 -4 6.18 1.95 -5 10 -5 22.64 3.66 -5 10 -6 4.42 1.88 -5 10 -7 20.10 3.46 -5 10 -8 7.85 2.33 -5 10 -9 27.55 3.94 -5 10 -10 -0.72 1.24 -5 11 4 4.82 1.94 -5 11 3 6.42 2.10 -5 11 2 40.32 4.75 -5 11 1 4.62 2.13 -5 11 0 34.22 4.35 -5 11 -1 4.88 1.95 -5 11 -2 33.96 4.32 -5 11 -3 7.21 2.19 -5 11 -4 2.35 1.48 -5 11 -5 5.22 1.86 -5 11 -6 25.19 3.90 -6 3 10 24.30 3.06 -6 3 9 4.98 1.39 -6 3 8 10.11 2.08 -6 3 7 0.19 0.68 -6 3 6 13.83 2.40 -6 3 5 2.55 1.20 -6 3 4 6.77 1.71 -6 3 3 21.60 2.94 -6 3 2 4.22 1.40 -6 3 1 68.85 5.04 -6 4 10 1.33 1.03 -6 4 9 11.90 2.40 -6 4 8 35.52 3.86 -6 4 7 20.61 3.03 -6 4 6 42.47 4.19 -6 4 5 3.92 1.46 -6 4 4 1.34 1.12 -6 4 3 6.68 1.71 -6 4 2 4.05 1.49 -6 4 1 24.37 3.14 -6 4 0 5.55 1.60 -6 4 -1 24.77 3.16 -6 4 -2 -1.59 1.07 -6 4 -3 3.60 1.33 -6 5 9 0.18 0.70 -6 5 8 3.59 1.50 -6 5 7 18.72 3.01 -6 5 6 -1.25 1.05 -6 5 5 7.79 2.15 -6 5 4 1.36 0.99 -6 5 3 12.88 2.41 -6 5 2 2.56 1.37 -6 5 1 3.93 1.56 -6 5 0 29.77 3.60 -6 5 -1 5.40 1.70 -6 5 -2 -1.53 1.19 -6 5 -3 14.28 2.62 -6 5 -4 2.67 1.37 -6 5 -5 8.36 2.06 -6 5 -6 2.26 1.41 -6 6 7 2.70 1.48 -6 6 6 6.81 2.03 -6 6 5 8.77 2.19 -6 6 4 1.80 1.32 -6 6 3 13.39 2.49 -6 6 2 25.30 3.50 -6 6 1 26.46 3.58 -6 6 0 0.08 0.88 -6 6 -1 20.62 3.07 -6 6 -2 21.46 3.22 -6 6 -3 16.37 2.84 -6 6 -4 4.37 1.83 -6 6 -5 6.77 2.02 -6 6 -6 7.99 2.25 -6 6 -7 6.81 2.16 -6 7 4 30.35 3.81 -6 7 3 3.83 1.56 -6 7 2 4.74 1.76 -6 7 1 8.96 2.25 -6 7 0 1.07 1.20 -6 7 -1 13.17 2.65 -6 7 -2 3.14 1.59 -6 7 -3 3.47 1.64 -6 7 -4 25.72 3.66 -6 7 -5 8.01 2.01 -6 7 -6 0.85 1.10 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 5620 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S -0.05379(15) 1.22750(4) 0.84676(3) 0.01862(18) Uani 1 1 d . . . . . N1 N 0.1588(5) 1.08189(15) 0.88734(10) 0.0190(5) Uani 1 1 d . . . . . H1 H 0.2771 1.0411 0.8826 0.023 Uiso 1 1 calc R . . . . O2 O 0.0260(4) 0.99297(11) 0.76404(8) 0.0179(4) Uani 1 1 d . . . . . O1 O 0.2636(4) 0.89098(12) 0.87296(8) 0.0206(5) Uani 1 1 d . . . . . C17 C 0.1521(5) 1.14144(16) 0.84499(12) 0.0151(6) Uani 1 1 d . . . . . N2 N 0.3280(5) 1.12955(14) 0.79705(10) 0.0157(5) Uani 1 1 d . . . . . H2 H 0.3628 1.1708 0.7732 0.019 Uiso 1 1 calc R . . . . N4 N 0.2748(5) 0.83307(14) 0.78072(10) 0.0165(5) Uani 1 1 d . . . . . H4 H 0.2274 0.7923 0.7574 0.020 Uiso 1 1 calc R . . . . N3 N 0.4514(5) 1.05123(13) 0.78647(9) 0.0162(5) Uani 1 1 d . . . . . H3 H 0.6317 1.0447 0.7902 0.019 Uiso 1 1 calc R . . . . C1 C 0.4927(6) 0.89527(17) 0.69073(12) 0.0202(6) Uani 1 1 d . . . . . H1A H 0.6031 0.9424 0.6771 0.030 Uiso 1 1 calc R . . . . H1B H 0.5934 0.8439 0.6826 0.030 Uiso 1 1 calc R . . . . H1C H 0.3138 0.8945 0.6701 0.030 Uiso 1 1 calc R . . . . C2 C 0.0219(6) 0.75991(16) 0.86017(11) 0.0168(6) Uani 1 1 d . . . . . C3 C 0.0375(6) 0.67990(17) 0.83382(12) 0.0199(6) Uani 1 1 d . . . . . H3A H 0.1561 0.6710 0.8011 0.024 Uiso 1 1 calc R . . . . C4 C -0.2040(6) 1.01478(19) 0.94714(13) 0.0231(7) Uani 1 1 d . . . . . H4A H -0.2216 0.9740 0.9174 0.028 Uiso 1 1 calc R . . . . C5 C 0.0169(7) 1.14136(18) 0.98427(12) 0.0258(7) Uani 1 1 d . . . . . H5 H 0.1474 1.1848 0.9796 0.031 Uiso 1 1 calc R . . . . C6 C 0.2848(6) 0.98528(17) 0.77022(12) 0.0142(6) Uani 1 1 d . . . . . C7 C -0.0153(6) 1.08041(17) 0.94016(12) 0.0190(6) Uani 1 1 d . . . . . C8 C -0.3057(7) 0.62666(19) 0.90437(13) 0.0248(7) Uani 1 1 d . . . . . H8 H -0.4166 0.5826 0.9187 0.030 Uiso 1 1 calc R . . . . C9 C 0.4414(6) 0.90317(16) 0.75803(12) 0.0158(6) Uani 1 1 d . . . . . H9 H 0.6247 0.9044 0.7788 0.019 Uiso 1 1 calc R . . . . C10 C -0.1231(6) 0.61391(18) 0.85627(12) 0.0232(7) Uani 1 1 d . . . . . H10 H -0.1086 0.5607 0.8390 0.028 Uiso 1 1 calc R . . . . C11 C -0.3213(7) 0.70555(19) 0.93079(14) 0.0261(7) Uani 1 1 d . . . . . H11 H -0.4421 0.7143 0.9632 0.031 Uiso 1 1 calc R . . . . C12 C 0.1947(6) 0.83272(17) 0.83916(12) 0.0165(6) Uani 1 1 d . . . . . C13 C -0.1577(6) 0.77136(19) 0.90920(13) 0.0220(6) Uani 1 1 d . . . . . H13 H -0.1676 0.8239 0.9276 0.026 Uiso 1 1 calc R . . . . C14 C -0.1490(7) 1.1362(2) 1.03552(13) 0.0315(8) Uani 1 1 d . . . . . H14 H -0.1314 1.1770 1.0653 0.038 Uiso 1 1 calc R . . . . C15 C -0.3398(7) 1.0712(2) 1.04270(15) 0.0359(9) Uani 1 1 d . . . . . H15 H -0.4505 1.0685 1.0772 0.043 Uiso 1 1 calc R . . . . C16 C -0.3682(7) 1.0097(2) 0.99896(14) 0.0311(8) Uani 1 1 d . . . . . H16 H -0.4956 0.9655 1.0041 0.037 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0216(4) 0.0160(3) 0.0183(4) 0.0006(3) -0.0001(3) 0.0033(3) N1 0.0195(13) 0.0192(12) 0.0183(12) 0.0017(10) 0.0011(11) 0.0061(11) O2 0.0118(10) 0.0196(10) 0.0223(11) -0.0010(8) 0.0001(9) -0.0010(9) O1 0.0260(11) 0.0175(10) 0.0185(10) -0.0024(8) -0.0013(9) 0.0002(9) C17 0.0133(13) 0.0163(13) 0.0158(14) -0.0033(12) -0.0045(12) -0.0016(11) N2 0.0162(12) 0.0119(11) 0.0190(12) 0.0010(10) 0.0041(10) -0.0017(10) N4 0.0214(12) 0.0113(11) 0.0170(12) -0.0028(10) 0.0004(10) -0.0023(11) N3 0.0114(11) 0.0153(11) 0.0220(13) -0.0011(10) 0.0002(10) -0.0005(11) C1 0.0206(16) 0.0182(14) 0.0217(15) -0.0017(12) 0.0064(13) -0.0006(13) C2 0.0177(14) 0.0195(14) 0.0130(14) 0.0039(11) -0.0033(12) 0.0019(13) C3 0.0215(14) 0.0205(14) 0.0176(15) 0.0018(11) -0.0002(13) 0.0005(14) C4 0.0223(16) 0.0252(16) 0.0217(16) 0.0034(13) -0.0016(13) 0.0046(15) C5 0.0336(18) 0.0224(15) 0.0214(16) 0.0022(12) -0.0027(14) 0.0053(15) C6 0.0155(15) 0.0183(14) 0.0089(13) -0.0008(11) 0.0013(11) -0.0012(13) C7 0.0220(16) 0.0202(14) 0.0149(14) 0.0025(11) -0.0007(13) 0.0072(13) C8 0.0243(17) 0.0288(17) 0.0212(16) 0.0116(14) -0.0033(14) -0.0070(15) C9 0.0115(12) 0.0175(13) 0.0184(14) -0.0002(11) 0.0017(12) -0.0025(13) C10 0.0296(17) 0.0204(15) 0.0197(16) 0.0037(13) -0.0045(14) -0.0018(14) C11 0.0279(17) 0.0304(18) 0.0202(16) 0.0070(13) 0.0054(14) 0.0034(15) C12 0.0167(14) 0.0171(14) 0.0157(14) -0.0008(12) -0.0013(12) 0.0050(13) C13 0.0257(15) 0.0209(15) 0.0194(15) 0.0034(13) 0.0021(13) 0.0025(15) C14 0.046(2) 0.0324(18) 0.0159(16) -0.0001(14) -0.0023(15) 0.0189(18) C15 0.0373(19) 0.049(2) 0.0213(17) 0.0126(16) 0.0093(16) 0.0212(19) C16 0.0231(17) 0.0400(19) 0.0302(19) 0.0125(16) 0.0042(15) 0.0049(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C17 N1 H1 117.4 . . ? C17 N1 C7 125.3(2) . . ? C7 N1 H1 117.4 . . ? N1 C17 S1 125.0(2) . . ? N1 C17 N2 116.2(2) . . ? N2 C17 S1 118.8(2) . . ? C17 N2 H2 119.7 . . ? C17 N2 N3 120.6(2) . . ? N3 N2 H2 119.7 . . ? C9 N4 H4 120.4 . . ? C12 N4 H4 120.4 . . ? C12 N4 C9 119.2(2) . . ? N2 N3 H3 120.3 . . ? C6 N3 N2 119.5(2) . . ? C6 N3 H3 120.3 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C9 C1 H1A 109.5 . . ? C9 C1 H1B 109.5 . . ? C9 C1 H1C 109.5 . . ? C3 C2 C12 122.9(2) . . ? C13 C2 C3 118.6(3) . . ? C13 C2 C12 118.5(2) . . ? C2 C3 H3A 119.8 . . ? C10 C3 C2 120.3(3) . . ? C10 C3 H3A 119.8 . . ? C7 C4 H4A 120.1 . . ? C7 C4 C16 119.7(3) . . ? C16 C4 H4A 120.1 . . ? C7 C5 H5 120.6 . . ? C14 C5 H5 120.6 . . ? C14 C5 C7 118.8(3) . . ? O2 C6 N3 121.7(2) . . ? O2 C6 C9 123.0(2) . . ? N3 C6 C9 115.3(2) . . ? C4 C7 N1 118.3(2) . . ? C4 C7 C5 121.1(3) . . ? C5 C7 N1 120.5(3) . . ? C10 C8 H8 120.2 . . ? C11 C8 H8 120.2 . . ? C11 C8 C10 119.5(3) . . ? N4 C9 C1 111.4(2) . . ? N4 C9 C6 109.3(2) . . ? N4 C9 H9 109.1 . . ? C1 C9 H9 109.1 . . ? C6 C9 C1 108.8(2) . . ? C6 C9 H9 109.1 . . ? C3 C10 C8 120.5(3) . . ? C3 C10 H10 119.8 . . ? C8 C10 H10 119.8 . . ? C8 C11 H11 119.9 . . ? C13 C11 C8 120.3(3) . . ? C13 C11 H11 119.9 . . ? O1 C12 N4 120.6(3) . . ? O1 C12 C2 122.1(2) . . ? N4 C12 C2 117.2(2) . . ? C2 C13 H13 119.6 . . ? C11 C13 C2 120.8(3) . . ? C11 C13 H13 119.6 . . ? C5 C14 H14 119.8 . . ? C15 C14 C5 120.5(3) . . ? C15 C14 H14 119.8 . . ? C14 C15 H15 119.7 . . ? C14 C15 C16 120.6(3) . . ? C16 C15 H15 119.7 . . ? C4 C16 H16 120.3 . . ? C15 C16 C4 119.3(3) . . ? C15 C16 H16 120.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C17 1.675(3) . ? N1 H1 0.8600 . ? N1 C17 1.336(3) . ? N1 C7 1.436(3) . ? O2 C6 1.233(3) . ? O1 C12 1.236(3) . ? C17 N2 1.366(3) . ? N2 H2 0.8600 . ? N2 N3 1.392(3) . ? N4 H4 0.8600 . ? N4 C9 1.453(3) . ? N4 C12 1.357(3) . ? N3 H3 0.8600 . ? N3 C6 1.357(3) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C1 C9 1.525(4) . ? C2 C3 1.401(4) . ? C2 C12 1.489(4) . ? C2 C13 1.395(4) . ? C3 H3A 0.9300 . ? C3 C10 1.385(4) . ? C4 H4A 0.9300 . ? C4 C7 1.378(4) . ? C4 C16 1.393(4) . ? C5 H5 0.9300 . ? C5 C7 1.388(4) . ? C5 C14 1.387(4) . ? C6 C9 1.522(4) . ? C8 H8 0.9300 . ? C8 C10 1.390(4) . ? C8 C11 1.385(4) . ? C9 H9 0.9800 . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C11 C13 1.384(4) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C14 C15 1.378(5) . ? C15 H15 0.9300 . ? C15 C16 1.386(5) . ? C16 H16 0.9300 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O1 0.86 2.39 3.086(3) 137.9 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 C17 N2 N3 -164.87(19) . . . . ? N1 C17 N2 N3 15.0(4) . . . . ? O2 C6 C9 N4 -40.7(4) . . . . ? O2 C6 C9 C1 81.2(3) . . . . ? C17 N1 C7 C4 116.9(3) . . . . ? C17 N1 C7 C5 -66.3(4) . . . . ? C17 N2 N3 C6 67.6(3) . . . . ? N2 N3 C6 O2 0.6(4) . . . . ? N2 N3 C6 C9 178.4(2) . . . . ? N3 C6 C9 N4 141.6(2) . . . . ? N3 C6 C9 C1 -96.5(3) . . . . ? C2 C3 C10 C8 1.3(4) . . . . ? C3 C2 C12 O1 -152.5(3) . . . . ? C3 C2 C12 N4 27.6(4) . . . . ? C3 C2 C13 C11 -1.2(4) . . . . ? C5 C14 C15 C16 0.2(5) . . . . ? C7 N1 C17 S1 2.2(4) . . . . ? C7 N1 C17 N2 -177.6(2) . . . . ? C7 C4 C16 C15 0.3(4) . . . . ? C7 C5 C14 C15 0.8(4) . . . . ? C8 C11 C13 C2 0.9(4) . . . . ? C9 N4 C12 O1 -0.4(4) . . . . ? C9 N4 C12 C2 179.5(2) . . . . ? C10 C8 C11 C13 0.4(5) . . . . ? C11 C8 C10 C3 -1.6(4) . . . . ? C12 N4 C9 C1 -176.0(2) . . . . ? C12 N4 C9 C6 -55.7(3) . . . . ? C12 C2 C3 C10 178.3(2) . . . . ? C12 C2 C13 C11 -179.5(3) . . . . ? C13 C2 C3 C10 0.0(4) . . . . ? C13 C2 C12 O1 25.7(4) . . . . ? C13 C2 C12 N4 -154.1(3) . . . . ? C14 C5 C7 N1 -178.0(3) . . . . ? C14 C5 C7 C4 -1.3(4) . . . . ? C14 C15 C16 C4 -0.8(5) . . . . ? C16 C4 C7 N1 177.5(3) . . . . ? C16 C4 C7 C5 0.8(4) . . . . ?