#------------------------------------------------------------------------------ #$Date: 2019-11-24 22:38:09 +0200 (Sun, 24 Nov 2019) $ #$Revision: 239626 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/69/4516911.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_4516911 loop_ _publ_author_name 'Oruganti, Madhavi' 'Nechipadappu, Sunil Kumar' 'Khade, Pavan A.' 'Trivedi, Darshak R.' _publ_section_title ; Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 7146 _journal_page_last 7162 _journal_paper_doi 10.1021/acsomega.7b00878 _journal_volume 2 _journal_year 2017 _chemical_formula_sum 'C12 H10 Cl N3 O4' _chemical_formula_weight 295.68 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 98.910(2) _cell_angle_beta 95.465(2) _cell_angle_gamma 105.836(2) _cell_formula_units_Z 2 _cell_length_a 5.9445(3) _cell_length_b 10.7390(5) _cell_length_c 10.9139(5) _cell_measurement_reflns_used 2328 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.996 _cell_measurement_theta_min 1.909 _cell_volume 655.22(5) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type apexIIduo _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0179 _diffrn_reflns_av_unetI/netI 0.0122 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 12405 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.996 _diffrn_reflns_theta_min 1.909 _exptl_absorpt_coefficient_mu 0.309 _exptl_crystal_density_diffrn 1.499 _exptl_crystal_description block _exptl_crystal_F_000 304 _refine_diff_density_max 0.205 _refine_diff_density_min -0.258 _refine_diff_density_rms 0.035 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 2591 _refine_ls_number_restraints 46 _refine_ls_restrained_S_all 0.943 _refine_ls_R_factor_all 0.0363 _refine_ls_R_factor_gt 0.0326 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0606P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1155 _refine_ls_wR_factor_ref 0.1208 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2328 _reflns_number_total 2591 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao7b00878_si_002.cif _cod_data_source_block CCDC_992132_2c4n.h _cod_database_code 4516911 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; mo_NITK144_0m_a_a.res created by SHELXL-2014/7 TITL mo_NITK144_0m in P-1 CELL 0.71073 5.9445 10.7390 10.9139 98.910 95.465 105.836 ZERR 2.00 0.0003 0.0005 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O Cl UNIT 24 20 6 8 2 OMIT -3 52 L.S. 20 SHEL 999 0.8 ACTA BOND FMAP 2 PLAN 25 HTAB EQIV $1 -x, -y+1, -z HTAB C12 O2_$1 EQIV $2 -x+2, -y+1, -z+1 HTAB C9 O4_$2 HTAB N1 O2 HTAB N2 O1_$1 EQIV $3 x+1, y+1, z HTAB N2 O1_$3 DELU TEMP 23.000 WGHT 0.100000 0.060580 FVAR 0.91148 CL01 5 0.060710 0.397254 0.387761 11.00000 0.08332 0.05724 = 0.05819 0.00101 0.01102 0.04151 O2 4 0.015867 0.321623 0.094877 11.00000 0.05230 0.03855 = 0.06442 0.02138 -0.01593 -0.00107 O1 4 -0.170552 0.110242 0.074505 11.00000 0.05713 0.03680 = 0.06510 0.00787 -0.01794 -0.00311 N1 3 0.405509 0.517642 0.146151 11.00000 0.04153 0.03536 = 0.04447 0.00973 0.00097 0.00341 O4 4 0.675865 0.228288 0.621075 11.00000 0.07819 0.10303 = 0.05022 0.00933 -0.01931 0.01951 N2 3 0.559655 0.846214 0.083236 11.00000 0.05555 0.03907 = 0.07500 0.02071 -0.00683 0.00306 N3 3 0.659757 0.163611 0.516654 11.00000 0.04707 0.06736 = 0.05820 0.02611 -0.00115 0.01061 C2 1 0.156733 0.199864 0.232366 11.00000 0.03875 0.02811 = 0.03592 0.00778 0.00452 0.00449 O3 4 0.776996 0.089752 0.489217 11.00000 0.06835 0.10124 = 0.09205 0.03817 0.00154 0.04381 C1 1 -0.014138 0.211728 0.125844 11.00000 0.03935 0.03221 = 0.04048 0.00703 0.00152 0.00390 C11 1 0.580236 0.737949 0.124491 11.00000 0.04565 0.03484 = 0.03784 0.00709 0.00445 0.00679 C12 1 0.386612 0.624997 0.105080 11.00000 0.03799 0.03872 = 0.03788 0.00667 0.00066 0.00876 AFIX 43 H4 2 0.243048 0.625005 0.062968 11.00000 -1.20000 AFIX 0 C7 1 0.206385 0.279671 0.350729 11.00000 0.04462 0.03141 = 0.03855 0.00530 0.00792 0.01114 C5 1 0.484411 0.175123 0.417303 11.00000 0.04171 0.04705 = 0.04128 0.01617 0.00165 0.00872 C3 1 0.275784 0.105019 0.211276 11.00000 0.06101 0.03745 = 0.03538 0.00250 0.00457 0.01752 AFIX 43 H10 2 0.242003 0.048454 0.133886 11.00000 -1.20000 AFIX 0 C6 1 0.367830 0.267556 0.444447 11.00000 0.05046 0.04145 = 0.03338 0.00287 0.00308 0.00803 AFIX 43 H8 2 0.396545 0.320514 0.523559 11.00000 -1.20000 AFIX 0 C4 1 0.442641 0.092701 0.302180 11.00000 0.05892 0.04884 = 0.04822 0.01200 0.00928 0.02753 AFIX 43 H9 2 0.524202 0.030720 0.286165 11.00000 -1.20000 AFIX 0 C8 1 0.605729 0.508729 0.205487 11.00000 0.05150 0.04731 = 0.05756 0.02068 0.00038 0.01395 AFIX 43 H1 2 0.612785 0.430904 0.230785 11.00000 -1.20000 AFIX 0 C10 1 0.790110 0.730622 0.189259 11.00000 0.03906 0.04767 = 0.05381 0.01202 -0.00080 -0.00090 AFIX 43 H3 2 0.923287 0.803690 0.205842 11.00000 -1.20000 AFIX 0 C9 1 0.801005 0.617157 0.228292 11.00000 0.04095 0.06131 = 0.05837 0.02027 -0.00407 0.01173 AFIX 43 H2 2 0.941729 0.613435 0.270590 11.00000 -1.20000 AFIX 0 H5 2 0.272978 0.450483 0.136935 11.00000 0.07217 H6 2 0.439153 0.844638 0.045743 11.00000 0.05139 H7 2 0.672367 0.911953 0.092451 11.00000 0.05951 HKLF 4 REM mo_NITK144_0m in P-1 REM R1 = 0.0326 for 2328 Fo > 4sig(Fo) and 0.0363 for all 2591 data REM 193 parameters refined using 46 restraints END WGHT 0.0528 0.1213 REM Instructions for potential hydrogen bonds HTAB C12 O2_$1 HTAB C9 O4_$2 HTAB N1 O2 HTAB N2 O1_$1 HTAB N2 O1_$3 REM Highest difference peak 0.205, deepest hole -0.258, 1-sigma level 0.035 Q1 1 0.2063 0.4170 0.3765 11.00000 0.05 0.20 Q2 1 0.2456 0.1798 0.2240 11.00000 0.05 0.18 Q3 1 -0.2025 0.1470 0.1390 11.00000 0.05 0.18 Q4 1 0.2217 0.2612 0.2889 11.00000 0.05 0.16 Q5 1 0.4745 0.2320 0.4197 11.00000 0.05 0.15 Q6 1 0.4977 0.1621 0.3577 11.00000 0.05 0.15 Q7 1 0.5432 0.1739 0.4344 11.00000 0.05 0.15 Q8 1 0.3070 0.2865 0.3884 11.00000 0.05 0.14 Q9 1 0.5075 0.6731 0.1074 11.00000 0.05 0.14 Q10 1 0.4354 0.1366 0.4032 11.00000 0.05 0.14 Q11 1 0.6946 0.7521 0.1956 11.00000 0.05 0.13 Q12 1 0.1051 0.2157 0.1796 11.00000 0.05 0.13 Q13 1 0.1655 0.3308 0.3641 11.00000 0.05 0.12 Q14 1 -0.0694 0.1120 0.0581 11.00000 0.05 0.12 Q15 1 0.3608 0.0963 0.2666 11.00000 0.05 0.12 Q16 1 -0.1233 0.0680 0.0810 11.00000 0.05 0.12 Q17 1 0.7917 0.2165 0.5779 11.00000 0.05 0.12 Q18 1 0.8456 0.1244 0.5065 11.00000 0.05 0.12 Q19 1 0.7732 0.0607 0.4068 11.00000 0.05 0.12 Q20 1 0.7571 0.6821 0.2509 11.00000 0.05 0.10 Q21 1 0.0595 0.2831 0.0735 11.00000 0.05 0.10 Q22 1 0.1525 0.3309 0.0723 11.00000 0.05 0.10 Q23 1 -0.2066 0.1034 0.0456 11.00000 0.05 0.09 Q24 1 0.8867 0.8423 0.2439 11.00000 0.05 0.09 Q25 1 0.2259 0.6218 0.1014 11.00000 0.05 0.09 ; _shelx_res_checksum 98318 _shelx_hkl_file ; -1 0 0 167.68 3.20 -1 0 0 167.48 3.70 -1 0 0 170.88 3.70 -1 0 0 169.48 3.60 1 0 0 168.58 3.60 1 0 0 165.78 3.60 1 0 0 155.08 3.70 1 0 0 171.18 3.70 -2 0 0 45.40 1.20 -2 0 0 45.00 1.00 -2 0 0 45.90 1.10 -2 0 0 45.50 1.20 -2 0 0 46.00 1.20 -2 0 0 45.90 1.20 2 0 0 44.90 1.10 2 0 0 45.60 1.20 2 0 0 45.10 1.20 -3 0 0 24.40 0.80 -3 0 0 24.20 0.70 -3 0 0 25.20 0.90 3 0 0 23.70 0.70 3 0 0 23.80 0.80 -4 0 0 0.20 0.30 -4 0 0 0.10 0.20 -4 0 0 0.40 0.30 4 0 0 0.30 0.20 4 0 0 0.10 0.20 -5 0 0 214.78 4.90 -5 0 0 216.48 5.30 -5 0 0 215.18 5.20 -5 0 0 216.98 5.40 5 0 0 216.28 5.00 -6 0 0 1.30 0.50 -6 0 0 1.50 0.50 -7 0 0 1.00 0.50 -7 0 0 0.60 0.60 -7 1 0 8.20 1.00 -7 1 0 8.00 0.90 6 -1 0 28.90 1.30 -6 1 0 27.70 1.30 -6 1 0 30.10 1.50 5 -1 0 9.50 0.70 -5 1 0 9.70 0.70 -5 1 0 8.40 0.70 -5 1 0 9.60 0.70 4 -1 0 1.50 0.20 -4 1 0 2.40 0.30 -4 1 0 3.30 0.40 -4 1 0 1.90 0.40 3 -1 0 8.20 0.40 3 -1 0 8.10 0.40 -3 1 0 8.10 0.50 -3 1 0 8.30 0.50 2 -1 0 60.59 1.50 2 -1 0 59.39 1.40 2 -1 0 59.99 1.50 2 -1 0 59.59 1.50 -2 1 0 59.59 1.50 -2 1 0 57.09 1.50 -2 1 0 60.09 1.40 -2 1 0 58.99 1.50 -2 1 0 58.59 1.50 1 -1 0 17.20 0.50 1 -1 0 16.70 0.50 1 -1 0 16.50 0.50 1 -1 0 16.30 0.50 1 -1 0 17.00 0.50 -1 1 0 16.10 0.50 -1 1 0 17.30 0.50 0 -1 0 48.30 1.20 0 -1 0 48.60 1.10 0 -1 0 48.70 1.10 0 -1 0 50.49 1.10 0 -1 0 48.10 1.00 0 1 0 47.00 1.00 0 1 0 48.60 1.10 0 1 0 46.60 1.10 0 1 0 49.20 1.10 0 1 0 44.80 1.20 0 1 0 44.60 1.10 -1 -1 0 1538.35 33.00 -1 -1 0 1539.55 33.80 -1 -1 0 1531.25 30.00 -1 -1 0 1463.55 31.20 -1 -1 0 1555.94 29.90 1 1 0 1559.44 33.80 1 1 0 1523.05 32.70 1 1 0 1510.75 29.70 1 1 0 1502.65 32.30 1 1 0 1521.25 35.90 1 1 0 1522.35 31.20 -2 -1 0 1118.99 24.60 -2 -1 0 1118.79 21.80 -2 -1 0 1127.19 23.40 -2 -1 0 1124.69 25.10 2 1 0 1118.99 24.40 2 1 0 1142.69 21.50 2 1 0 1079.99 23.90 2 1 0 1113.39 25.00 -3 -1 0 646.94 14.00 -3 -1 0 635.74 12.90 -3 -1 0 605.24 13.80 -3 -1 0 640.34 12.30 -3 -1 0 618.44 13.60 3 1 0 638.74 13.70 3 1 0 630.14 13.30 -4 -1 0 212.98 5.00 -4 -1 0 210.38 4.70 -4 -1 0 211.08 5.00 4 1 0 207.38 4.70 4 1 0 210.08 4.80 -5 -1 0 162.28 4.10 -5 -1 0 163.18 4.30 -5 -1 0 160.38 3.80 -5 -1 0 163.48 4.20 5 1 0 160.28 3.90 -6 -1 0 4.50 0.70 -6 -1 0 6.50 0.90 -7 2 0 8.70 1.00 -7 2 0 8.30 0.90 6 -2 0 208.58 5.00 -6 2 0 210.38 5.30 -6 2 0 205.08 5.20 5 -2 0 8.70 0.60 5 -2 0 10.20 0.60 -5 2 0 9.80 0.60 -5 2 0 9.30 0.70 -5 2 0 8.10 0.70 -5 2 0 9.70 0.70 4 -2 0 201.38 4.70 4 -2 0 201.48 4.60 -4 2 0 202.78 4.90 -4 2 0 200.58 4.70 3 -2 0 1.60 0.20 3 -2 0 1.90 0.30 3 -2 0 2.40 0.30 3 -2 0 2.30 0.30 -3 2 0 2.70 0.30 -3 2 0 1.90 0.30 2 -2 0 1326.97 28.60 2 -2 0 1311.37 29.70 2 -2 0 1273.17 28.00 2 -2 0 1309.77 29.10 2 -2 0 1307.97 27.10 -2 2 0 1285.77 29.40 -2 2 0 1304.77 28.20 -2 2 0 1293.07 27.20 1 -2 0 1131.09 28.30 1 -2 0 1225.98 26.10 1 -2 0 1311.27 24.30 1 -2 0 1260.47 27.00 1 -2 0 1320.27 27.40 -1 2 0 1254.27 28.20 -1 2 0 1239.08 30.30 -1 2 0 1293.57 25.50 -1 2 0 1269.47 24.40 -1 2 0 1261.87 27.30 0 -2 0 1647.44 43.90 0 -2 0 1673.03 32.30 0 -2 0 1661.93 36.80 0 -2 0 1624.94 35.40 0 2 0 1652.23 33.90 0 2 0 1633.74 36.70 0 2 0 1669.43 35.40 0 2 0 1648.04 35.40 0 2 0 1653.73 35.00 0 2 0 1616.64 32.20 0 2 0 1643.64 43.90 -1 -2 0 457.35 8.90 -1 -2 0 427.36 8.50 -1 -2 0 432.66 9.40 -1 -2 0 445.96 8.10 -1 -2 0 441.56 9.40 -1 -2 0 449.76 9.70 1 2 0 434.96 9.40 1 2 0 427.46 8.50 1 2 0 430.26 8.90 1 2 0 430.26 9.20 1 2 0 432.76 9.70 1 2 0 431.96 9.80 -2 -2 0 849.12 15.90 -2 -2 0 859.71 18.70 -2 -2 0 885.81 17.70 -2 -2 0 889.01 19.40 -2 -2 0 894.81 16.80 -2 -2 0 872.71 18.50 2 2 0 897.71 16.90 2 2 0 852.31 17.80 2 2 0 877.01 19.70 2 2 0 835.82 19.00 2 2 0 867.61 18.70 -3 -2 0 40.90 1.30 -3 -2 0 41.80 1.20 -3 -2 0 42.60 1.20 -3 -2 0 42.10 0.90 -3 -2 0 41.90 1.30 -3 -2 0 42.00 1.50 3 2 0 42.10 1.00 3 2 0 41.30 1.20 3 2 0 41.40 1.10 -4 -2 0 4.80 0.50 -4 -2 0 4.70 0.30 -4 -2 0 6.00 0.60 -4 -2 0 4.40 0.50 4 2 0 5.40 0.50 -5 -2 0 9.70 0.90 -5 -2 0 8.10 0.40 -5 -2 0 8.80 0.90 -5 -2 0 8.00 0.80 5 2 0 9.20 0.70 -6 -2 0 0.30 0.50 -6 -2 0 0.30 0.50 -7 3 0 0.30 0.50 -7 3 0 1.20 0.50 6 -3 0 22.90 1.20 -6 3 0 25.80 1.20 -6 3 0 25.60 1.30 -6 3 0 25.40 1.30 5 -3 0 107.39 2.90 5 -3 0 109.39 2.90 -5 3 0 109.89 2.90 -5 3 0 109.59 3.00 -5 3 0 108.29 2.90 4 -3 0 804.72 17.10 4 -3 0 788.72 17.40 4 -3 0 814.02 16.30 4 -3 0 771.22 16.80 -4 3 0 791.42 17.10 -4 3 0 785.62 17.60 3 -3 0 240.38 5.70 3 -3 0 245.08 5.50 3 -3 0 240.28 5.40 3 -3 0 242.58 5.60 3 -3 0 250.87 5.30 2 -3 0 5.50 0.40 2 -3 0 5.00 0.30 -2 3 0 5.00 0.30 -2 3 0 5.50 0.30 1 -3 0 561.04 12.40 1 -3 0 560.84 12.40 -1 3 0 577.94 11.40 -1 3 0 560.54 12.50 -1 3 0 560.54 11.50 -1 3 0 563.94 12.00 0 -3 0 689.03 15.30 0 -3 0 693.73 13.50 0 -3 0 708.63 15.50 0 -3 0 697.63 15.60 0 -3 0 723.03 14.20 0 3 0 690.83 14.80 0 3 0 706.73 13.50 0 3 0 671.73 14.60 0 3 0 700.73 14.30 0 3 0 681.13 14.80 0 3 0 713.93 15.30 0 3 0 691.53 15.80 -1 -3 0 2156.28 40.00 -1 -3 0 2235.08 47.60 -1 -3 0 2165.48 43.20 -1 -3 0 2250.17 45.30 -1 -3 0 2265.87 49.00 1 3 0 2066.59 42.50 1 3 0 2130.39 46.40 1 3 0 2179.08 45.20 1 3 0 2186.18 48.80 1 3 0 2303.97 56.49 -2 -3 0 1.40 0.20 -2 -3 0 1.40 0.30 -2 -3 0 1.60 0.30 -2 -3 0 1.60 0.30 -2 -3 0 2.70 0.30 -2 -3 0 2.10 0.30 2 3 0 2.30 0.30 2 3 0 1.70 0.20 2 3 0 1.70 0.20 -3 -3 0 0.20 0.30 -3 -3 0 0.00 0.20 -3 -3 0 0.50 0.30 -3 -3 0 0.50 0.30 -3 -3 0 0.00 0.20 -3 -3 0 0.20 0.30 3 3 0 0.50 0.10 3 3 0 0.80 0.30 3 3 0 0.00 0.20 -4 -3 0 75.89 2.10 -4 -3 0 74.29 1.70 -4 -3 0 76.29 2.30 -4 -3 0 78.49 2.20 -4 -3 0 75.19 2.30 4 3 0 76.49 2.10 -5 -3 0 6.30 0.50 -5 -3 0 8.30 0.90 -5 -3 0 6.40 0.80 -6 -3 0 2.30 0.70 -6 -3 0 3.40 0.80 -6 -3 0 3.00 0.50 -7 4 0 2.60 0.60 -7 4 0 1.50 0.60 -7 4 0 3.00 0.60 6 -4 0 2.60 0.50 6 -4 0 4.40 0.60 -6 4 0 4.00 0.50 -6 4 0 3.40 0.60 -6 4 0 2.80 0.50 5 -4 0 6.90 0.70 5 -4 0 6.90 0.70 5 -4 0 5.70 0.60 5 -4 0 6.80 0.60 -5 4 0 5.50 0.60 -5 4 0 7.10 0.70 -5 4 0 7.20 0.60 4 -4 0 14.90 0.80 4 -4 0 13.80 0.70 4 -4 0 14.30 0.80 4 -4 0 13.90 0.80 4 -4 0 13.60 0.70 -4 4 0 14.80 0.80 -4 4 0 15.00 0.70 -4 4 0 12.00 0.70 -4 4 0 13.90 0.80 3 -4 0 9.00 0.60 3 -4 0 9.40 0.50 3 -4 0 9.70 0.50 3 -4 0 9.00 0.50 3 -4 0 8.80 0.60 2 -4 0 985.10 18.40 2 -4 0 961.80 19.40 2 -4 0 885.61 19.80 2 -4 0 930.01 20.60 -2 4 0 960.00 20.60 -2 4 0 951.50 19.60 1 -4 0 293.87 6.80 1 -4 0 307.37 5.90 1 -4 0 303.57 6.90 -1 4 0 299.57 6.50 -1 4 0 299.07 6.50 0 -4 0 446.96 9.00 0 -4 0 459.75 10.30 0 -4 0 464.15 9.50 0 -4 0 462.75 9.90 0 4 0 468.75 9.50 0 4 0 450.95 9.80 0 4 0 456.95 10.10 -1 -4 0 417.66 9.10 -1 -4 0 424.16 8.30 -1 -4 0 410.36 9.40 -1 -4 0 427.36 9.20 -1 -4 0 426.46 8.70 1 4 0 415.66 9.10 1 4 0 405.96 9.00 1 4 0 412.26 8.30 -2 -4 0 164.68 3.60 -2 -4 0 159.58 3.90 -2 -4 0 155.98 3.80 -2 -4 0 160.28 3.10 -2 -4 0 160.48 3.50 -2 -4 0 160.88 3.80 2 4 0 156.18 3.60 2 4 0 155.28 3.70 2 4 0 155.78 3.50 -3 -4 0 36.90 1.40 -3 -4 0 39.70 1.40 -3 -4 0 39.60 1.30 -3 -4 0 38.50 1.30 -3 -4 0 39.20 1.10 3 4 0 39.80 1.30 -4 -4 0 34.50 1.50 -4 -4 0 33.80 1.30 -4 -4 0 34.50 1.50 -4 -4 0 32.30 1.30 -4 -4 0 34.40 1.00 4 4 0 35.20 1.30 -5 -4 0 10.00 1.00 -5 -4 0 7.50 0.70 -5 -4 0 8.30 0.90 -6 -4 0 13.70 1.30 -6 -4 0 12.90 0.90 7 -5 0 12.40 1.00 -7 5 0 12.80 1.00 -7 5 0 11.90 1.00 -7 5 0 11.40 0.90 6 -5 0 31.70 1.40 6 -5 0 31.20 1.40 6 -5 0 31.30 1.40 -6 5 0 31.10 1.40 -6 5 0 31.50 1.30 -6 5 0 29.10 1.30 -6 5 0 30.20 1.30 5 -5 0 181.98 4.50 5 -5 0 173.88 4.20 5 -5 0 181.28 4.40 5 -5 0 176.08 4.40 5 -5 0 180.68 4.60 -5 5 0 171.48 4.10 -5 5 0 177.98 4.40 -5 5 0 178.18 4.60 -5 5 0 174.08 4.50 4 -5 0 16.30 0.80 4 -5 0 16.60 0.90 4 -5 0 16.80 0.80 4 -5 0 17.60 0.80 4 -5 0 17.70 0.90 -4 5 0 16.40 0.90 -4 5 0 16.50 0.70 3 -5 0 40.70 1.40 3 -5 0 38.30 1.30 3 -5 0 39.80 1.30 3 -5 0 40.40 1.30 3 -5 0 40.50 1.40 -3 5 0 40.70 1.10 -3 5 0 39.80 1.30 2 -5 0 198.08 4.40 2 -5 0 198.98 4.50 2 -5 0 188.48 4.70 2 -5 0 196.78 3.90 -2 5 0 192.78 4.10 1 -5 0 858.61 17.40 1 -5 0 866.31 18.30 1 -5 0 868.31 16.50 1 -5 0 859.31 18.90 1 -5 0 837.12 18.60 -1 5 0 837.42 18.60 -1 5 0 839.02 18.00 0 -5 0 26.40 0.90 0 -5 0 25.30 0.80 0 -5 0 24.80 0.90 0 -5 0 24.60 0.90 0 5 0 25.70 0.90 -1 -5 0 38.20 1.10 -1 -5 0 37.90 1.20 -1 -5 0 37.50 1.20 -1 -5 0 38.70 1.20 1 5 0 37.70 1.20 1 5 0 37.60 1.10 -2 -5 0 165.08 3.70 -2 -5 0 166.48 3.60 -2 -5 0 162.18 4.00 -2 -5 0 152.68 4.00 -2 -5 0 161.68 4.00 2 5 0 164.68 3.90 2 5 0 156.18 3.60 2 5 0 166.68 3.70 -3 -5 0 17.50 1.00 -3 -5 0 15.80 1.00 -3 -5 0 15.80 0.80 -3 -5 0 16.00 0.80 -3 -5 0 17.80 0.90 3 5 0 15.90 0.90 -4 -5 0 2.70 0.60 -4 -5 0 3.60 0.60 -4 -5 0 3.00 0.50 -4 -5 0 2.40 0.50 4 5 0 3.10 0.50 -5 -5 0 1.60 0.60 -5 -5 0 1.60 0.70 -5 -5 0 1.80 0.50 -6 -5 0 0.10 0.50 7 -6 0 15.00 1.10 -7 6 0 15.30 1.10 -7 6 0 16.70 1.20 -7 6 0 16.00 1.10 6 -6 0 18.10 1.10 6 -6 0 17.10 1.00 6 -6 0 18.00 1.10 6 -6 0 17.70 1.10 -6 6 0 18.10 1.00 -6 6 0 19.20 1.10 -6 6 0 18.20 1.10 -6 6 0 18.00 0.90 5 -6 0 0.40 0.40 5 -6 0 0.00 0.30 5 -6 0 0.20 0.30 5 -6 0 0.00 0.40 5 -6 0 0.00 0.30 -5 6 0 0.30 0.40 -5 6 0 0.20 0.30 -5 6 0 0.00 0.30 -5 6 0 0.20 0.20 4 -6 0 0.20 0.30 4 -6 0 0.80 0.30 4 -6 0 0.60 0.30 4 -6 0 0.50 0.30 4 -6 0 0.80 0.30 -4 6 0 0.80 0.20 -4 6 0 0.70 0.30 3 -6 0 48.10 1.60 3 -6 0 51.39 1.60 3 -6 0 48.50 1.60 3 -6 0 49.70 1.50 -3 6 0 48.50 1.60 -3 6 0 51.49 1.40 2 -6 0 1311.27 27.80 2 -6 0 1292.97 26.50 2 -6 0 1316.07 28.40 -2 6 0 1313.17 28.90 -2 6 0 1274.67 27.70 1 -6 0 244.78 5.60 1 -6 0 233.78 5.30 1 -6 0 237.58 5.70 1 -6 0 234.98 4.90 1 -6 0 240.68 5.50 -1 6 0 235.78 5.40 -1 6 0 242.08 5.60 0 -6 0 121.69 2.70 0 -6 0 118.89 3.10 0 -6 0 116.59 2.90 0 -6 0 117.39 2.90 0 -6 0 121.39 3.00 0 6 0 121.39 3.00 0 6 0 117.19 3.00 -1 -6 0 65.19 1.80 -1 -6 0 63.89 1.80 -1 -6 0 67.59 1.80 -1 -6 0 65.09 1.90 1 6 0 63.19 1.80 -2 -6 0 9.20 0.60 -2 -6 0 8.30 0.60 -2 -6 0 8.40 0.70 -2 -6 0 8.40 0.80 -2 -6 0 10.00 0.60 2 6 0 11.60 0.80 2 6 0 10.00 0.60 -3 -6 0 1.60 0.50 -3 -6 0 1.40 0.50 -3 -6 0 1.50 0.40 -3 -6 0 1.10 0.40 3 6 0 2.00 0.50 -4 -6 0 1.10 0.50 -4 -6 0 0.00 0.50 4 6 0 0.70 0.40 -5 -6 0 2.70 0.70 7 -7 0 11.50 1.00 7 -7 0 9.80 1.10 -7 7 0 10.10 1.00 -7 7 0 11.80 1.00 6 -7 0 9.70 0.80 6 -7 0 10.00 1.00 6 -7 0 10.60 0.90 6 -7 0 8.30 0.80 6 -7 0 9.40 0.90 -6 7 0 9.70 0.80 -6 7 0 10.90 0.70 -6 7 0 11.20 0.90 -6 7 0 9.50 0.90 5 -7 0 101.79 3.10 5 -7 0 102.29 2.90 5 -7 0 100.89 2.90 5 -7 0 104.59 3.10 -5 7 0 102.09 3.00 -5 7 0 103.09 2.60 4 -7 0 45.60 1.60 4 -7 0 47.10 1.70 4 -7 0 47.50 1.60 4 -7 0 45.40 1.70 -4 7 0 45.40 1.40 -4 7 0 45.60 1.70 3 -7 0 169.28 4.00 3 -7 0 168.08 3.40 3 -7 0 168.48 4.10 3 -7 0 165.48 4.30 -3 7 0 167.68 3.70 -3 7 0 163.28 4.10 2 -7 0 0.80 0.30 2 -7 0 0.80 0.30 -2 7 0 0.80 0.30 -2 7 0 0.80 0.30 1 -7 0 49.10 1.40 1 -7 0 48.50 1.60 1 -7 0 47.20 1.50 1 -7 0 50.79 1.60 1 -7 0 49.80 1.60 -1 7 0 49.50 1.60 -1 7 0 48.70 1.60 0 -7 0 9.00 0.60 0 -7 0 8.20 0.60 0 -7 0 9.20 0.60 0 -7 0 9.30 0.70 0 -7 0 9.20 0.60 0 7 0 8.40 0.60 0 7 0 9.80 0.70 -1 -7 0 7.70 0.60 -1 -7 0 6.80 0.60 -1 -7 0 7.80 0.60 -1 -7 0 7.00 0.60 1 7 0 7.70 0.70 1 7 0 8.20 0.60 -2 -7 0 27.40 1.10 -2 -7 0 27.10 1.10 -2 -7 0 23.20 1.20 -2 -7 0 25.00 1.20 -2 -7 0 26.30 1.20 2 7 0 24.80 1.20 -3 -7 0 1.40 0.40 -3 -7 0 2.00 0.60 -3 -7 0 2.10 0.60 3 7 0 1.70 0.50 -4 -7 0 6.40 0.90 -4 -7 0 5.50 0.90 7 -8 0 0.00 0.50 -7 8 0 0.10 0.40 -7 8 0 1.10 0.50 6 -8 0 5.40 0.80 6 -8 0 4.40 0.80 6 -8 0 5.50 0.70 6 -8 0 3.90 0.60 -6 8 0 5.70 0.70 -6 8 0 7.10 0.80 -6 8 0 4.50 0.70 5 -8 0 109.69 3.20 5 -8 0 103.49 3.00 5 -8 0 106.09 3.00 5 -8 0 102.99 3.20 -5 8 0 104.09 2.70 -5 8 0 104.19 3.10 4 -8 0 28.70 1.30 4 -8 0 31.60 1.30 4 -8 0 27.50 1.20 4 -8 0 28.70 1.40 -4 8 0 29.00 1.30 -4 8 0 29.80 1.10 -4 8 0 26.40 1.30 3 -8 0 66.59 2.10 3 -8 0 66.79 2.20 3 -8 0 67.79 1.60 3 -8 0 68.29 2.20 3 -8 0 66.19 2.00 -3 8 0 64.69 2.10 -3 8 0 66.79 2.10 2 -8 0 11.60 0.80 2 -8 0 15.60 0.90 2 -8 0 14.00 0.80 -2 8 0 14.80 0.90 -2 8 0 14.20 0.90 1 -8 0 29.50 1.20 1 -8 0 30.40 1.10 1 -8 0 30.80 1.20 1 -8 0 30.10 1.30 -1 8 0 31.50 1.30 -1 8 0 29.50 1.20 0 -8 0 116.79 3.00 0 -8 0 115.59 3.20 0 -8 0 114.89 3.00 0 -8 0 118.09 2.90 0 -8 0 117.09 3.20 0 8 0 118.69 3.10 0 8 0 119.09 3.10 -1 -8 0 190.58 4.70 -1 -8 0 189.68 4.90 -1 -8 0 196.88 4.90 -1 -8 0 189.58 4.50 -1 -8 0 193.68 4.40 1 8 0 192.68 4.70 1 8 0 195.18 4.70 -2 -8 0 38.60 1.50 -2 -8 0 38.40 1.50 -2 -8 0 39.50 1.50 -2 -8 0 37.80 1.60 2 8 0 38.50 1.50 -3 -8 0 9.80 1.00 -3 -8 0 10.70 1.10 -3 -8 0 9.70 0.80 3 8 0 9.70 1.00 -4 -8 0 1.00 0.60 7 -9 0 17.20 1.50 -7 9 0 23.10 1.40 6 -9 0 17.80 1.10 6 -9 0 17.40 1.30 6 -9 0 17.00 1.30 -6 9 0 18.90 1.30 5 -9 0 10.30 0.90 5 -9 0 10.80 1.00 5 -9 0 9.90 0.80 5 -9 0 11.00 1.00 -5 9 0 10.30 1.00 -5 9 0 11.20 1.00 4 -9 0 0.50 0.40 4 -9 0 0.90 0.40 4 -9 0 0.70 0.40 4 -9 0 0.70 0.40 -4 9 0 0.80 0.40 -4 9 0 1.50 0.50 3 -9 0 37.50 1.60 3 -9 0 35.40 1.40 3 -9 0 34.30 1.50 3 -9 0 34.90 1.00 3 -9 0 34.20 1.40 -3 9 0 36.10 1.50 2 -9 0 52.99 1.50 2 -9 0 52.29 1.90 2 -9 0 51.29 1.70 2 -9 0 53.09 1.80 2 -9 0 55.49 1.90 -2 9 0 51.79 1.80 -2 9 0 53.99 1.80 1 -9 0 10.90 0.80 1 -9 0 11.40 0.80 1 -9 0 11.30 0.70 1 -9 0 11.10 0.80 -1 9 0 12.80 0.90 -1 9 0 11.40 0.90 0 -9 0 109.89 2.90 0 -9 0 107.49 3.10 0 -9 0 104.29 2.80 0 -9 0 108.19 3.10 0 -9 0 106.19 2.80 0 9 0 107.19 3.00 0 9 0 106.09 2.90 -1 -9 0 81.29 2.40 -1 -9 0 81.09 2.40 -1 -9 0 81.89 2.60 -1 -9 0 82.19 2.60 -1 -9 0 81.09 2.30 1 9 0 77.39 2.30 1 9 0 78.49 2.50 -2 -9 0 0.00 0.40 -2 -9 0 0.00 0.30 -2 -9 0 0.00 0.30 -2 -9 0 0.30 0.50 2 9 0 0.10 0.50 -3 -9 0 7.40 0.90 3 9 0 5.00 0.80 -4 -9 0 11.40 1.10 6 -10 0 7.30 0.90 6 -10 0 7.80 1.10 -6 10 0 10.10 1.00 -6 10 0 7.40 0.90 5 -10 0 0.10 0.40 5 -10 0 0.60 0.40 5 -10 0 1.60 0.50 5 -10 0 1.10 0.60 -5 10 0 0.00 0.50 -5 10 0 1.40 0.60 4 -10 0 18.70 1.10 4 -10 0 19.80 1.30 4 -10 0 19.10 0.60 4 -10 0 19.20 1.20 4 -10 0 21.30 1.20 -4 10 0 20.20 1.20 -4 10 0 19.20 1.20 3 -10 0 0.80 0.40 3 -10 0 0.40 0.20 3 -10 0 0.20 0.40 3 -10 0 0.20 0.40 3 -10 0 0.40 0.30 -3 10 0 0.60 0.40 -3 10 0 0.30 0.40 2 -10 0 0.00 0.30 2 -10 0 0.00 0.30 2 -10 0 0.00 0.30 2 -10 0 0.00 0.20 -2 10 0 0.00 0.40 -2 10 0 0.00 0.40 1 -10 0 30.90 1.30 1 -10 0 29.00 1.20 1 -10 0 30.40 1.30 1 -10 0 29.30 1.40 -1 10 0 29.80 1.30 -1 10 0 29.00 1.40 0 -10 0 126.59 3.40 0 -10 0 122.29 3.60 0 -10 0 125.99 3.60 0 -10 0 128.29 3.20 0 -10 0 127.09 3.30 0 10 0 124.89 3.50 0 10 0 122.39 3.40 -1 -10 0 120.09 3.20 -1 -10 0 116.99 3.50 -1 -10 0 120.79 3.50 -1 -10 0 118.59 3.30 -1 -10 0 121.19 3.30 1 10 0 122.89 3.50 -2 -10 0 5.30 0.80 -2 -10 0 4.60 0.60 -2 -10 0 4.60 0.70 2 10 0 4.60 0.80 -3 -10 0 3.60 0.80 6 -11 0 2.70 0.90 -6 11 0 4.40 0.80 -6 11 0 5.90 0.90 5 -11 0 10.80 1.20 5 -11 0 11.10 1.00 -5 11 0 13.60 1.20 -5 11 0 13.90 1.20 4 -11 0 29.90 1.60 4 -11 0 28.70 0.90 4 -11 0 27.00 1.60 4 -11 0 29.50 1.40 4 -11 0 27.40 1.60 -4 11 0 29.30 1.50 -4 11 0 29.70 1.50 3 -11 0 47.80 1.80 3 -11 0 49.60 1.40 3 -11 0 49.50 2.00 3 -11 0 48.00 1.90 -3 11 0 45.60 1.90 -3 11 0 48.70 2.00 2 -11 0 1.30 0.50 2 -11 0 1.00 0.40 2 -11 0 1.40 0.50 2 -11 0 1.60 0.40 -2 11 0 2.10 0.60 -2 11 0 1.40 0.50 1 -11 0 27.20 1.40 1 -11 0 28.10 1.30 1 -11 0 25.70 1.40 1 -11 0 27.00 1.20 -1 11 0 26.10 1.40 -1 11 0 28.40 1.40 0 -11 0 6.40 0.70 0 -11 0 6.10 0.80 0 -11 0 4.80 0.70 0 -11 0 5.30 0.70 0 11 0 5.10 0.90 0 11 0 4.30 0.60 -1 -11 0 25.00 1.50 -1 -11 0 26.70 1.40 -1 -11 0 25.30 1.40 1 11 0 26.10 1.60 2 11 0 55.79 2.30 -5 12 0 19.20 1.40 -5 12 0 19.00 1.40 4 -12 0 22.50 1.30 4 -12 0 23.60 0.80 -4 12 0 24.50 1.50 -4 12 0 24.80 1.50 3 -12 0 8.30 0.90 3 -12 0 9.30 0.70 3 -12 0 10.30 1.10 -3 12 0 8.70 1.00 -3 12 0 10.00 1.00 2 -12 0 3.70 0.50 2 -12 0 4.20 0.70 2 -12 0 3.90 0.70 -2 12 0 3.80 0.80 -2 12 0 3.90 0.70 1 -12 0 3.40 0.70 1 -12 0 3.30 0.70 1 -12 0 2.60 0.50 -1 12 0 3.40 0.80 -1 12 0 3.30 0.60 0 -12 0 0.30 0.40 0 -12 0 0.20 0.40 0 12 0 1.00 0.70 1 12 0 33.70 1.80 -4 13 0 30.50 1.70 -4 13 0 29.40 1.80 -3 13 0 46.80 2.10 -3 13 0 49.90 2.20 2 -13 0 9.10 0.80 -2 13 0 11.40 1.10 -2 13 0 8.40 1.10 1 -13 0 0.90 0.40 -1 13 0 1.00 0.70 -1 13 0 1.60 0.60 0 -13 0 3.50 0.60 0 13 0 4.10 0.90 -2 14 -1 13.00 1.20 0 13 -1 0.00 0.70 0 -13 1 0.00 0.40 -1 13 -1 0.60 0.70 1 -13 1 0.20 0.40 -2 13 -1 2.40 0.60 -2 13 -1 1.50 0.70 2 -13 1 1.40 0.40 -3 13 -1 15.70 1.40 -3 13 -1 16.90 1.20 3 -13 1 14.40 0.80 -4 13 -1 2.60 0.60 -4 13 -1 1.40 0.70 4 -13 1 2.00 0.30 1 12 -1 13.10 1.30 -1 -12 1 12.60 1.10 0 12 -1 0.90 0.70 0 -12 1 0.70 0.50 0 -12 1 1.20 0.40 -1 12 -1 9.70 1.10 -1 12 -1 14.50 1.10 1 -12 1 11.20 0.90 1 -12 1 12.20 1.00 1 -12 1 12.80 1.10 -2 12 -1 5.20 0.70 -2 12 -1 5.10 0.80 2 -12 1 4.70 0.70 2 -12 1 4.60 0.60 2 -12 1 5.00 0.70 -3 12 -1 0.30 0.40 -3 12 -1 0.00 0.50 3 -12 1 0.40 0.50 3 -12 1 0.00 0.60 3 -12 1 0.30 0.30 3 -12 1 0.90 0.40 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17.90 1.30 -3 -8 4 17.50 1.20 -3 -8 4 16.80 1.00 -3 -8 4 15.60 1.10 -3 -8 4 16.30 1.20 2 8 -4 86.09 2.70 -2 -8 4 88.19 2.50 -2 -8 4 89.79 2.60 -2 -8 4 85.19 2.80 -2 -8 4 88.09 2.70 1 8 -4 255.57 6.10 1 8 -4 251.17 5.90 -1 -8 4 249.68 5.80 -1 -8 4 250.67 6.30 -1 -8 4 262.67 5.60 -1 -8 4 242.28 5.90 -1 -8 4 253.47 6.10 -1 -8 4 253.07 5.90 0 8 -4 163.08 4.10 0 -8 4 163.78 4.30 0 -8 4 157.18 3.90 0 -8 4 163.88 4.10 0 -8 4 161.48 4.00 0 -8 4 163.78 3.80 -1 8 -4 2.70 0.50 1 -8 4 2.90 0.40 1 -8 4 3.10 0.40 1 -8 4 2.70 0.40 1 -8 4 3.00 0.50 1 -8 4 2.20 0.40 -2 8 -4 67.79 2.10 2 -8 4 67.29 2.00 2 -8 4 65.49 2.20 2 -8 4 64.29 2.10 2 -8 4 63.19 1.70 2 -8 4 66.29 1.90 -3 8 -4 106.19 2.90 -3 8 -4 102.99 2.80 3 -8 4 106.89 3.10 3 -8 4 107.29 2.70 3 -8 4 107.59 3.10 3 -8 4 105.59 2.80 3 -8 4 103.39 2.30 -4 8 -4 56.29 1.80 -4 8 -4 56.39 1.90 4 -8 4 55.79 1.80 4 -8 4 55.49 2.00 4 -8 4 57.19 2.10 -5 8 -4 7.20 0.70 -5 8 -4 5.90 0.70 5 -8 4 6.20 0.60 5 -8 4 5.40 0.70 5 -8 4 6.70 0.70 -6 8 -4 3.80 0.60 6 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13.60 0.80 3 -6 4 12.40 0.90 3 -6 4 14.40 0.50 3 -6 4 13.30 0.70 3 -6 4 13.90 0.50 3 -6 4 14.00 0.80 -4 6 -4 363.16 8.00 -4 6 -4 358.96 8.20 4 -6 4 373.86 8.70 4 -6 4 373.26 8.00 4 -6 4 374.66 8.80 -5 6 -4 47.80 1.70 -5 6 -4 50.79 1.70 5 -6 4 50.69 1.90 5 -6 4 49.60 1.80 -6 6 -4 1.20 0.40 6 -6 4 1.00 0.40 -7 6 -4 4.40 0.70 7 -6 4 3.70 0.70 6 5 -4 1.00 0.50 5 5 -4 0.80 0.50 -5 -5 4 1.10 0.50 -5 -5 4 0.00 0.50 -5 -5 4 0.70 0.50 -5 -5 4 0.00 0.50 4 5 -4 17.00 1.10 -4 -5 4 17.90 1.10 -4 -5 4 15.10 1.10 -4 -5 4 15.70 1.10 -4 -5 4 16.10 1.10 3 5 -4 294.57 6.70 -3 -5 4 277.87 6.80 -3 -5 4 297.77 7.10 -3 -5 4 290.87 6.80 -3 -5 4 288.77 6.50 2 5 -4 0.50 0.20 2 5 -4 1.20 0.50 -2 -5 4 0.70 0.40 -2 -5 4 0.30 0.30 -2 -5 4 0.70 0.30 -2 -5 4 0.70 0.20 -2 -5 4 0.10 0.30 1 5 -4 133.49 3.40 -1 -5 4 138.19 3.30 -1 -5 4 136.69 3.50 -1 -5 4 139.19 3.10 -1 -5 4 134.89 3.20 0 5 -4 6.10 0.60 0 -5 4 6.60 0.60 0 -5 4 6.20 0.50 0 -5 4 6.50 0.50 0 -5 4 6.20 0.30 0 -5 4 6.10 0.40 0 -5 4 5.20 0.40 -1 5 -4 250.97 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1.10 0.60 -4 -2 11 0.90 0.50 3 2 -11 3.30 0.70 -3 -2 11 1.80 0.60 -3 -2 11 2.80 0.70 -3 -2 11 3.30 0.50 -3 -2 11 1.50 0.50 2 2 -11 9.60 0.90 -2 -2 11 10.10 1.00 -2 -2 11 9.70 0.90 -2 -2 11 9.30 1.00 1 2 -11 5.30 0.60 1 2 -11 4.80 0.50 -1 -2 11 4.10 0.60 -1 -2 11 4.00 0.70 -1 -2 11 3.60 0.60 0 2 -11 21.00 1.00 0 2 -11 22.50 0.90 0 -2 11 19.10 1.20 0 -2 11 19.50 1.20 -1 2 -11 25.70 1.20 -1 2 -11 26.20 1.00 1 -2 11 24.50 1.40 -2 2 -11 14.10 0.90 -2 2 -11 12.90 0.80 2 -2 11 13.70 1.10 -3 2 -11 4.00 0.60 -3 2 -11 3.00 0.50 3 -2 11 3.30 0.70 -4 2 -11 6.00 0.70 -4 2 -11 6.20 0.80 4 -2 11 6.10 0.90 5 1 -11 2.90 0.70 4 1 -11 3.10 0.70 -4 -1 11 2.10 0.50 3 1 -11 1.90 0.60 -3 -1 11 1.70 0.50 -3 -1 11 1.30 0.60 -3 -1 11 2.60 0.50 -3 -1 11 2.00 0.60 2 1 -11 0.00 0.40 -2 -1 11 0.00 0.50 -2 -1 11 0.00 0.40 -2 -1 11 0.10 0.40 1 1 -11 46.30 1.30 1 1 -11 48.90 1.60 -1 -1 11 45.00 1.90 -1 -1 11 46.90 1.60 -1 -1 11 45.70 1.90 0 1 -11 17.90 0.90 0 1 -11 18.10 0.90 0 -1 11 16.80 1.20 -1 1 -11 5.30 0.60 -1 1 -11 5.10 0.60 1 -1 11 5.10 0.70 -2 1 -11 46.90 1.50 -2 1 -11 45.10 1.70 2 -1 11 47.20 2.00 -3 1 -11 0.60 0.40 -3 1 -11 0.00 0.40 3 -1 11 0.50 0.50 -4 1 -11 19.40 1.30 -4 1 -11 18.40 1.10 4 -1 11 20.40 1.50 5 0 -11 3.50 0.80 4 0 -11 15.40 1.20 -4 0 11 12.00 1.30 -4 0 11 15.90 1.10 3 0 -11 15.50 1.10 -3 0 11 14.00 1.20 -3 0 11 16.80 1.10 -3 0 11 15.90 1.00 -3 0 11 14.00 1.20 2 0 -11 0.00 0.40 -2 0 11 0.10 0.50 -2 0 11 0.30 0.40 -2 0 11 0.00 0.50 1 0 -11 5.30 0.60 -1 0 11 4.70 0.70 -1 0 11 5.50 0.80 0 0 -11 6.90 0.60 0 0 11 5.70 0.80 -1 0 -11 2.40 0.40 -1 0 -11 2.20 0.50 1 0 11 2.00 0.60 -2 0 -11 3.00 0.50 -2 0 -11 4.20 0.60 2 0 11 3.80 0.70 -3 0 -11 1.60 0.50 -3 0 -11 2.60 0.50 3 0 11 1.80 0.70 5 -1 -11 1.30 0.70 4 -1 -11 26.70 1.50 -4 1 11 24.40 1.50 -4 1 11 24.10 1.60 -4 1 11 26.30 1.40 -4 1 11 24.10 1.50 3 -1 -11 21.80 1.20 3 -1 -11 20.00 1.20 -3 1 11 20.40 1.10 -3 1 11 19.50 1.40 -3 1 11 20.60 1.20 -3 1 11 21.50 1.40 -3 1 11 20.10 1.20 2 -1 -11 56.49 1.90 2 -1 -11 51.59 1.80 -2 1 11 56.59 2.10 -2 1 11 54.99 2.10 -2 1 11 56.09 1.90 -2 1 11 53.19 2.20 -1 1 11 16.50 1.10 -1 1 11 17.30 1.30 0 -1 -11 1.30 0.40 0 1 11 1.10 0.50 -1 -1 -11 38.30 1.30 1 1 11 36.50 1.80 -2 -1 -11 0.00 0.40 -2 -1 -11 0.20 0.40 2 1 11 0.00 0.50 -3 -1 -11 0.00 0.40 -3 -1 -11 0.20 0.40 3 1 11 0.00 0.50 5 -2 -11 1.00 0.60 4 -2 -11 0.00 0.50 4 -2 -11 0.00 0.40 -4 2 11 0.00 0.50 -4 2 11 0.00 0.40 -4 2 11 0.00 0.50 -4 2 11 0.10 0.50 3 -2 -11 0.00 0.40 3 -2 -11 0.10 0.40 -3 2 11 0.00 0.60 -3 2 11 0.10 0.40 -3 2 11 0.60 0.40 -3 2 11 0.00 0.30 -3 2 11 0.20 0.50 2 -2 -11 44.40 1.70 2 -2 -11 40.20 1.60 -2 2 11 44.00 2.00 -2 2 11 41.00 1.80 -2 2 11 42.90 1.70 -2 2 11 42.90 1.60 -1 2 11 52.39 2.20 0 -2 -11 0.30 0.40 0 2 11 0.70 0.50 -1 -2 -11 17.40 0.90 1 2 11 16.30 1.30 -2 -2 -11 3.00 0.60 2 2 11 3.70 0.80 -3 -2 -11 3.60 0.60 -3 -2 -11 3.90 0.70 3 2 11 3.60 0.80 5 -3 -11 2.40 0.70 -5 3 11 0.10 0.70 4 -3 -11 0.00 0.50 4 -3 -11 0.60 0.50 -4 3 11 0.00 0.40 -4 3 11 0.20 0.40 -4 3 11 0.00 0.60 3 -3 -11 6.70 0.80 3 -3 -11 7.80 0.80 -3 3 11 7.20 0.80 -3 3 11 7.60 0.80 -3 3 11 6.40 0.80 -3 3 11 6.00 0.90 2 -3 -11 0.00 0.40 2 -3 -11 0.30 0.40 -2 3 11 0.00 0.60 -2 3 11 0.40 0.40 -1 3 11 8.30 1.00 0 3 11 6.80 0.90 -1 -3 -11 6.40 0.70 1 3 11 7.20 1.00 -2 -3 -11 3.00 0.60 2 3 11 2.40 0.70 5 -4 -11 6.50 0.90 -5 4 11 5.40 1.00 4 -4 -11 0.20 0.50 -4 4 11 0.40 0.50 -4 4 11 0.00 0.70 3 -4 -11 21.30 1.30 3 -4 -11 20.00 1.20 -3 4 11 20.80 1.30 -3 4 11 21.30 1.40 -3 4 11 18.40 1.50 2 -4 -11 0.40 0.40 -2 4 11 1.20 0.70 -1 4 11 0.10 0.60 0 4 11 4.50 0.90 -1 -4 -11 37.60 1.40 1 4 11 37.70 2.00 -2 -4 -11 13.30 1.00 2 4 11 13.20 1.30 4 -5 -11 2.60 0.70 -4 5 11 0.60 0.80 -4 5 11 1.60 0.60 3 -5 -11 22.50 1.40 3 -5 -11 23.70 1.40 -3 5 11 23.80 1.40 -3 5 11 24.80 1.40 -3 5 11 23.60 1.70 2 -5 -11 0.40 0.40 -2 5 11 0.00 0.60 1 -5 -11 0.00 0.40 -1 5 11 0.00 0.50 0 5 11 1.50 0.80 1 5 11 23.90 1.70 4 -6 -11 0.00 0.50 -4 6 11 0.00 0.70 3 -6 -11 7.50 0.90 -3 6 11 9.70 1.00 -3 6 11 8.80 1.20 2 -6 -11 6.40 0.80 -2 6 11 4.80 1.00 1 -6 -11 36.90 1.70 -1 6 11 35.90 2.10 0 6 11 4.90 1.00 -3 7 11 0.00 0.70 -2 7 11 0.70 0.80 -1 7 11 3.70 1.00 0 9 -12 4.20 0.60 0 9 -12 4.60 0.80 0 -9 12 3.00 0.60 0 -9 12 3.90 0.70 1 -9 12 1.70 0.60 1 8 -12 2.40 0.70 0 8 -12 4.50 0.60 0 8 -12 5.30 0.80 0 -8 12 4.10 0.70 0 -8 12 3.70 0.70 -1 8 -12 0.70 0.50 1 -8 12 0.40 0.50 1 -8 12 0.40 0.50 1 -8 12 0.30 0.40 -2 8 -12 14.00 1.30 2 -8 12 15.20 1.30 2 7 -12 13.80 1.30 1 7 -12 3.70 0.70 -1 -7 12 3.10 0.60 0 7 -12 39.80 1.40 0 7 -12 43.00 1.80 0 -7 12 38.00 1.60 0 -7 12 37.60 1.80 0 -7 12 35.70 1.90 -1 7 -12 2.00 0.50 1 -7 12 2.60 0.60 1 -7 12 2.40 0.70 1 -7 12 2.20 0.50 -2 7 -12 17.80 1.00 -2 7 -12 16.00 1.20 2 -7 12 16.50 1.30 2 -7 12 18.10 1.10 -3 7 -12 17.00 1.20 3 -7 12 14.30 1.30 3 6 -12 2.10 0.70 2 6 -12 19.50 1.40 1 6 -12 30.10 1.50 -1 -6 12 30.40 1.50 -1 -6 12 27.10 1.50 -1 -6 12 26.30 1.60 0 6 -12 2.20 0.50 0 6 -12 2.60 0.60 0 -6 12 2.10 0.60 0 -6 12 2.10 0.60 -1 6 -12 1.70 0.70 -1 6 -12 3.80 0.60 1 -6 12 4.20 0.70 -2 6 -12 4.80 0.60 -2 6 -12 3.90 0.70 2 -6 12 4.80 0.80 -3 6 -12 1.70 0.50 -3 6 -12 2.40 0.50 3 -6 12 0.70 0.60 3 5 -12 1.60 0.70 2 5 -12 32.30 1.60 1 5 -12 60.39 2.10 -1 -5 12 51.89 2.10 -1 -5 12 54.19 2.30 -1 -5 12 50.19 2.00 0 5 -12 0.20 0.40 0 -5 12 0.10 0.50 0 -5 12 0.00 0.40 -1 5 -12 29.50 1.50 -1 5 -12 30.70 1.20 1 -5 12 31.90 1.70 -2 5 -12 24.30 1.10 -2 5 -12 24.40 1.30 2 -5 12 25.90 1.60 -3 5 -12 11.90 0.90 -3 5 -12 13.50 1.00 3 -5 12 9.10 1.10 4 4 -12 5.50 0.90 3 4 -12 0.10 0.60 2 4 -12 1.50 0.60 -2 -4 12 0.40 0.60 -2 -4 12 0.60 0.50 -2 -4 12 0.10 0.60 1 4 -12 47.20 1.80 -1 -4 12 39.50 1.70 -1 -4 12 42.40 2.00 -1 -4 12 39.80 1.80 0 4 -12 3.00 0.50 0 -4 12 3.30 0.70 0 -4 12 2.40 0.60 -1 4 -12 34.40 1.20 -1 4 -12 32.30 1.40 1 -4 12 30.70 1.70 -2 4 -12 2.10 0.50 -2 4 -12 2.80 0.60 2 -4 12 1.90 0.60 -3 4 -12 2.80 0.60 -3 4 -12 1.80 0.50 3 -4 12 2.20 0.70 4 3 -12 0.10 0.60 3 3 -12 1.20 0.60 2 3 -12 8.50 0.90 -2 -3 12 6.10 0.90 -2 -3 12 6.00 0.80 -2 -3 12 5.30 0.80 1 3 -12 62.89 2.10 -1 -3 12 58.29 2.30 -1 -3 12 58.59 2.30 0 3 -12 25.80 1.30 0 3 -12 27.10 1.10 0 -3 12 27.20 1.50 -1 3 -12 24.30 1.10 -1 3 -12 22.20 1.20 1 -3 12 21.80 1.40 -2 3 -12 1.50 0.50 -2 3 -12 2.60 0.50 2 -3 12 2.00 0.60 -3 3 -12 0.10 0.50 -3 3 -12 0.40 0.40 3 -3 12 0.10 0.50 4 2 -12 3.00 0.70 3 2 -12 0.40 0.50 -3 -2 12 0.10 0.50 -3 -2 12 0.00 0.60 2 2 -12 11.30 1.00 -2 -2 12 8.30 1.00 -2 -2 12 10.40 1.00 -2 -2 12 9.20 0.90 1 2 -12 0.30 0.40 -1 -2 12 0.10 0.40 -1 -2 12 0.00 0.50 0 2 -12 0.30 0.40 0 -2 12 0.00 0.50 -1 2 -12 0.70 0.40 -1 2 -12 0.20 0.40 1 -2 12 0.10 0.40 -2 2 -12 0.50 0.40 -2 2 -12 0.70 0.50 2 -2 12 0.30 0.50 -3 2 -12 77.59 2.60 -3 2 -12 79.99 2.20 3 -2 12 79.69 3.00 4 1 -12 0.10 0.50 -4 -1 12 1.10 0.50 3 1 -12 11.60 1.10 -3 -1 12 9.80 1.00 -3 -1 12 8.30 0.90 -3 -1 12 9.30 1.10 2 1 -12 0.70 0.50 -2 -1 12 0.20 0.60 -2 -1 12 0.10 0.50 -2 -1 12 0.20 0.50 -1 -1 12 0.00 0.50 -1 -1 12 0.20 0.50 0 1 -12 1.80 0.40 0 -1 12 0.80 0.60 -1 1 -12 6.20 0.60 1 -1 12 4.60 0.80 -2 1 -12 0.30 0.40 -2 1 -12 0.60 0.40 2 -1 12 0.10 0.50 -3 1 -12 0.40 0.50 -3 1 -12 0.70 0.50 3 -1 12 0.00 0.60 4 0 -12 1.40 0.60 -4 0 12 1.30 0.50 3 0 -12 49.70 2.00 -3 0 12 44.70 1.90 -3 0 12 43.40 2.00 -3 0 12 44.30 2.10 2 0 -12 6.70 0.80 -2 0 12 6.50 0.90 -2 0 12 6.80 0.70 -2 0 12 5.30 0.90 -1 0 12 1.30 0.50 0 0 -12 20.00 0.90 0 0 12 20.20 1.40 -1 0 -12 0.70 0.50 1 0 12 0.90 0.60 -2 0 -12 0.30 0.50 2 0 12 0.00 0.50 4 -1 -12 0.20 0.60 -4 1 12 0.70 0.40 -4 1 12 0.00 0.60 3 -1 -12 0.70 0.50 -3 1 12 1.00 0.50 -3 1 12 0.70 0.60 -3 1 12 0.40 0.60 2 -1 -12 27.10 1.30 -2 1 12 24.90 1.60 -2 1 12 23.10 1.50 -1 1 12 0.60 0.60 0 -1 -12 8.10 0.70 0 1 12 6.40 0.90 -1 -1 -12 11.10 0.90 1 1 12 11.10 1.20 -2 -1 -12 0.00 0.50 2 1 12 0.00 0.50 4 -2 -12 0.90 0.60 -4 2 12 0.00 0.60 -4 2 12 0.00 0.60 -4 2 12 0.90 0.50 3 -2 -12 0.20 0.50 -3 2 12 0.00 0.50 -3 2 12 0.00 0.60 -3 2 12 0.20 0.40 -2 2 12 0.00 0.50 -2 2 12 0.00 0.50 -1 2 12 6.60 1.00 0 2 12 0.00 0.50 -1 -2 -12 0.60 0.50 1 2 12 0.00 0.50 -2 -2 -12 11.10 1.00 2 2 12 9.50 1.10 4 -3 -12 12.70 1.20 -4 3 12 11.90 1.20 -4 3 12 11.40 1.30 3 -3 -12 14.00 1.10 3 -3 -12 17.60 1.20 -3 3 12 14.30 1.40 -3 3 12 14.30 1.20 -3 3 12 15.90 1.20 -2 3 12 9.20 1.10 -1 3 12 3.80 0.90 0 3 12 12.60 1.30 -1 -3 -12 1.10 0.50 1 3 12 0.10 0.50 -4 4 12 21.10 1.70 3 -4 -12 2.60 0.60 3 -4 -12 2.10 0.60 -3 4 12 2.10 0.60 -3 4 12 1.20 0.80 -2 4 12 2.30 0.80 -1 4 12 2.10 0.80 0 4 12 7.80 1.10 -3 5 12 13.70 1.50 -2 5 12 12.90 1.40 -1 5 12 25.40 1.70 1 7 -13 1.40 0.60 0 7 -13 0.10 0.50 0 -7 13 0.00 0.40 0 -7 13 0.00 0.40 -1 7 -13 0.00 0.50 1 -7 13 0.20 0.50 2 6 -13 34.90 1.80 1 6 -13 3.20 0.70 -1 -6 13 1.40 0.60 0 6 -13 0.40 0.50 0 -6 13 0.40 0.50 0 -6 13 0.00 0.50 -1 6 -13 0.50 0.50 1 -6 13 0.50 0.50 -2 6 -13 0.20 0.50 -2 6 -13 0.00 0.50 2 -6 13 0.50 0.50 2 5 -13 18.80 1.40 1 5 -13 37.00 1.60 -1 -5 13 32.10 1.80 -1 -5 13 36.10 1.80 0 5 -13 7.20 0.70 0 -5 13 4.60 0.80 -1 5 -13 12.60 0.90 -1 5 -13 11.40 1.10 1 -5 13 11.30 1.10 -2 5 -13 2.40 0.60 -2 5 -13 2.80 0.60 2 -5 13 1.60 0.70 3 4 -13 2.60 0.70 2 4 -13 10.40 1.10 -2 -4 13 10.20 1.00 -1 -4 13 0.00 0.40 -1 -4 13 0.00 0.60 0 4 -13 13.20 0.90 0 -4 13 11.20 1.10 -1 4 -13 2.90 0.60 -1 4 -13 1.30 0.50 1 -4 13 3.00 0.70 -2 4 -13 11.20 1.00 -2 4 -13 10.60 0.90 2 -4 13 9.80 1.10 3 3 -13 1.00 0.60 2 3 -13 5.30 0.80 -2 -3 13 3.20 0.80 -2 -3 13 3.40 0.70 -2 -3 13 3.40 0.70 -1 -3 13 0.00 0.50 0 3 -13 1.90 0.50 0 -3 13 0.80 0.50 -1 3 -13 29.20 1.40 -1 3 -13 32.30 1.30 1 -3 13 32.60 1.80 -2 3 -13 2.50 0.60 -2 3 -13 2.90 0.60 2 -3 13 2.30 0.70 3 2 -13 1.40 0.60 2 2 -13 4.20 0.70 -2 -2 13 1.60 0.70 -2 -2 13 2.70 0.70 -1 -2 13 0.00 0.50 0 2 -13 0.40 0.40 0 -2 13 0.00 0.50 -1 2 -13 5.50 0.70 1 -2 13 5.10 0.90 -2 2 -13 0.40 0.40 -2 2 -13 0.30 0.50 2 -2 13 0.70 0.60 3 1 -13 19.10 1.30 -3 -1 13 18.10 1.30 2 1 -13 0.10 0.50 -2 -1 13 0.00 0.60 -2 -1 13 0.20 0.50 -1 -1 13 4.60 0.80 0 1 -13 10.20 0.80 0 -1 13 9.60 1.10 -1 1 -13 0.30 0.50 1 -1 13 0.00 0.50 -2 1 -13 1.10 0.50 2 -1 13 0.40 0.60 3 0 -13 5.70 0.80 -3 0 13 4.50 0.90 -2 0 13 3.10 0.80 -2 0 13 2.90 0.70 -1 0 13 1.80 0.70 0 0 13 4.00 0.90 -1 0 -13 7.40 0.70 1 0 13 7.40 1.00 3 -1 -13 5.90 0.80 -3 1 13 5.10 0.90 -2 1 13 0.80 0.70 -1 1 13 12.50 1.30 0 1 13 0.00 0.60 -1 -1 -13 1.20 0.50 1 1 13 0.80 0.70 3 -2 -13 2.20 0.60 -3 2 13 0.90 0.70 -2 2 13 0.00 0.60 -1 2 13 0.00 0.70 0 2 13 19.50 1.50 -3 3 13 6.40 1.10 -2 3 13 0.50 0.70 -1 3 13 0.30 0.70 0 3 13 0.00 0.50 -1 -4 14 0.20 0.50 0 4 -14 7.20 0.70 0 -4 14 8.60 1.10 -2 -3 14 0.00 0.50 -1 -3 14 4.50 0.80 0 -3 14 11.60 1.20 -2 -2 14 2.90 0.70 -1 -2 14 10.40 1.10 0 -2 14 0.20 0.60 -2 -1 14 5.40 1.00 -1 -1 14 0.00 0.60 0 -1 14 11.60 1.20 -2 0 14 5.40 1.00 -1 0 14 0.00 0.60 ; _shelx_hkl_checksum 1994 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Cl01 Cl 0.06071(8) 0.39725(4) 0.38776(4) 0.06306(18) Uani 1 1 d . U O2 O 0.01587(17) 0.32162(9) 0.09488(10) 0.0550(3) Uani 1 1 d . U O1 O -0.17055(19) 0.11024(10) 0.07450(11) 0.0584(3) Uani 1 1 d . U N1 N 0.4055(2) 0.51764(11) 0.14615(10) 0.0422(3) Uani 1 1 d . U O4 O 0.6759(3) 0.22829(16) 0.62108(12) 0.0811(4) Uani 1 1 d . U N2 N 0.5597(3) 0.84621(13) 0.08324(15) 0.0587(4) Uani 1 1 d . U N3 N 0.6598(2) 0.16361(14) 0.51665(13) 0.0578(4) Uani 1 1 d . U C2 C 0.1567(2) 0.19986(11) 0.23237(11) 0.0352(3) Uani 1 1 d . U O3 O 0.7770(2) 0.08975(16) 0.48922(14) 0.0818(4) Uani 1 1 d . U C1 C -0.0141(2) 0.21173(12) 0.12584(12) 0.0389(3) Uani 1 1 d . U C11 C 0.5802(2) 0.73795(12) 0.12449(12) 0.0405(3) Uani 1 1 d . U C12 C 0.3866(2) 0.62500(13) 0.10508(11) 0.0391(3) Uani 1 1 d . U H4 H 0.2430 0.6250 0.0630 0.047 Uiso 1 1 calc R U C7 C 0.2064(2) 0.27967(12) 0.35073(12) 0.0382(3) Uani 1 1 d . U C5 C 0.4844(2) 0.17512(14) 0.41730(12) 0.0436(3) Uani 1 1 d . U C3 C 0.2758(3) 0.10502(13) 0.21128(12) 0.0446(3) Uani 1 1 d . U H10 H 0.2420 0.0485 0.1339 0.054 Uiso 1 1 calc R U C6 C 0.3678(2) 0.26756(13) 0.44445(12) 0.0435(3) Uani 1 1 d . U H8 H 0.3965 0.3205 0.5236 0.052 Uiso 1 1 calc R U C4 C 0.4426(3) 0.09270(15) 0.30218(14) 0.0492(3) Uani 1 1 d . U H9 H 0.5242 0.0307 0.2862 0.059 Uiso 1 1 calc R U C8 C 0.6057(3) 0.50873(15) 0.20549(15) 0.0515(4) Uani 1 1 d . U H1 H 0.6128 0.4309 0.2308 0.062 Uiso 1 1 calc R U C10 C 0.7901(2) 0.73062(15) 0.18926(14) 0.0498(3) Uani 1 1 d . U H3 H 0.9233 0.8037 0.2058 0.060 Uiso 1 1 calc R U C9 C 0.8010(2) 0.61716(16) 0.22829(15) 0.0540(4) Uani 1 1 d . U H2 H 0.9417 0.6134 0.2706 0.065 Uiso 1 1 calc R U H5 H 0.273(4) 0.450(2) 0.1369(19) 0.072(5) Uiso 1 1 d . . H6 H 0.439(3) 0.8446(17) 0.0457(17) 0.051(5) Uiso 1 1 d . . H7 H 0.672(4) 0.912(2) 0.0925(18) 0.060(5) Uiso 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl01 0.0833(3) 0.0572(3) 0.0582(3) 0.00101(19) 0.0110(2) 0.0415(2) O2 0.0523(6) 0.0386(5) 0.0644(6) 0.0214(5) -0.0159(5) -0.0011(4) O1 0.0571(6) 0.0368(5) 0.0651(7) 0.0079(5) -0.0179(5) -0.0031(4) N1 0.0415(6) 0.0354(6) 0.0445(6) 0.0097(5) 0.0010(4) 0.0034(5) O4 0.0782(9) 0.1030(11) 0.0502(7) 0.0093(7) -0.0193(6) 0.0195(8) N2 0.0556(8) 0.0391(7) 0.0750(10) 0.0207(6) -0.0068(7) 0.0031(6) N3 0.0471(7) 0.0674(9) 0.0582(8) 0.0261(7) -0.0012(6) 0.0106(6) C2 0.0388(6) 0.0281(5) 0.0359(6) 0.0078(4) 0.0045(5) 0.0045(4) O3 0.0684(8) 0.1012(11) 0.0920(10) 0.0382(8) 0.0015(7) 0.0438(8) C1 0.0394(6) 0.0322(6) 0.0405(6) 0.0070(5) 0.0015(5) 0.0039(5) C11 0.0456(7) 0.0348(6) 0.0378(6) 0.0071(5) 0.0044(5) 0.0068(5) C12 0.0380(6) 0.0387(6) 0.0379(6) 0.0067(5) 0.0007(5) 0.0088(5) C7 0.0446(6) 0.0314(6) 0.0386(6) 0.0053(5) 0.0079(5) 0.0111(5) C5 0.0417(7) 0.0470(7) 0.0413(7) 0.0162(6) 0.0017(5) 0.0087(5) C3 0.0610(8) 0.0374(7) 0.0354(6) 0.0025(5) 0.0046(5) 0.0175(6) C6 0.0505(7) 0.0414(7) 0.0334(6) 0.0029(5) 0.0031(5) 0.0080(6) C4 0.0589(8) 0.0488(8) 0.0482(8) 0.0120(6) 0.0093(6) 0.0275(6) C8 0.0515(8) 0.0473(8) 0.0576(8) 0.0207(6) 0.0004(6) 0.0140(6) C10 0.0391(7) 0.0477(8) 0.0538(8) 0.0120(6) -0.0008(6) -0.0009(6) C9 0.0409(7) 0.0613(9) 0.0584(9) 0.0203(7) -0.0041(6) 0.0117(6) 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' Cl Cl 0.1484 0.1585 '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 C12 N1 C8 123.44(12) O3 N3 O4 124.46(14) O3 N3 C5 117.79(14) O4 N3 C5 117.75(14) C7 C2 C3 117.35(11) C7 C2 C1 124.02(11) C3 C2 C1 118.62(11) O1 C1 O2 125.04(12) O1 C1 C2 116.87(11) O2 C1 C2 118.07(10) N2 C11 C12 120.37(13) N2 C11 C10 123.29(13) C12 C11 C10 116.34(12) N1 C12 C11 120.68(12) C6 C7 C2 122.15(12) C6 C7 Cl01 116.99(10) C2 C7 Cl01 120.84(10) C6 C5 C4 122.73(12) C6 C5 N3 118.00(13) C4 C5 N3 119.26(13) C4 C3 C2 121.83(12) C5 C6 C7 117.95(12) C5 C4 C3 117.94(13) N1 C8 C9 118.40(13) C9 C10 C11 120.67(12) C10 C9 C8 120.45(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl01 C7 1.7358(12) O2 C1 1.2486(15) O1 C1 1.2348(16) N1 C12 1.3281(17) N1 C8 1.3340(18) O4 N3 1.220(2) N2 C11 1.3412(18) N3 O3 1.2134(19) N3 C5 1.4745(17) C2 C7 1.3917(18) C2 C3 1.3939(18) C2 C1 1.5136(17) C11 C12 1.3975(18) C11 C10 1.4018(19) C7 C6 1.3808(18) C5 C6 1.370(2) C5 C4 1.378(2) C3 C4 1.3822(19) C8 C9 1.372(2) C10 C9 1.367(2) 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 C12 H4 O2 0.93 2.44 3.3101(15) 156.0 2_565 C9 H2 O4 0.93 2.49 3.2391(19) 137.5 2_766 N1 H5 O2 0.90(2) 1.73(2) 2.6147(14) 171.2(19) . N2 H6 O1 0.785(19) 2.174(19) 2.9349(19) 163.4(17) 2_565 N2 H7 O1 0.82(2) 2.13(2) 2.8726(17) 152.1(17) 1_665