#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:19:25 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286864 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022895.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022895 loop_ _publ_author_name 'Rajendrakumar, Satyasree' 'Surampudi Venkata Sai Durga, Anuja' 'Balasubramanian, Sridhar' _publ_section_title ; Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone -- an anti-thalassemia drug ; _journal_coeditor_code LO5093 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 946 _journal_page_last 964 _journal_paper_doi 10.1107/S205252062100980X _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'C7 H9 N O2, C6 H6 O2' _chemical_formula_sum 'C13 H15 N O4' _chemical_formula_weight 249.26 _chemical_name_common 'Deferiprone - Resorcinol (1:1) cocrystal' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 95.4213(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.13393(8) _cell_length_b 18.2199(2) _cell_length_c 9.15170(10) _cell_measurement_reflns_used 9916 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.55 _cell_measurement_theta_min 2.24 _cell_volume 1184.21(2) _computing_cell_refinement 'SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON-100' _diffrn_measurement_method '\w and \f' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0221 _diffrn_reflns_av_unetI/netI 0.0181 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 12941 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.493 _diffrn_reflns_theta_min 2.236 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6862 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker, 2016' _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_meas colorless _exptl_crystal_description block _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.382 _refine_diff_density_min -0.196 _refine_diff_density_rms 0.054 _refine_ls_extinction_coef 0.026(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 178 _refine_ls_number_reflns 2715 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0351 _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^)+(0.0591P)^2^+0.4132P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1029 _refine_ls_wR_factor_ref 0.1053 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2528 _reflns_number_total 2715 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lo5093sup1.cif _cod_data_source_block KA1018_0m_def-res_1_1 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022895 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.971 _shelx_estimated_absorpt_t_max 0.983 _shelx_res_file ; TITL KA1018_0m_a.res in P2(1)/n KA1018_0m.res created by SHELXL-2018/3 at 12:43:31 on 15-Sep-2020 CELL 0.71073 7.13393 18.21992 9.15170 90.0000 95.4213 90.0000 ZERR 4.00 0.00008 0.00022 0.00010 0.0000 0.0004 0.0000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O UNIT 52 60 4 16 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 ACTA OMIT -3 55 OMIT 1 0 1 L.S. 10 FMAP 2 PLAN 5 EQIV $1 -x+1, -y+1, -z EQIV $2 x-1/2, -y+3/2, z+1/2 EQIV $3 x-1, y, z EQIV $4 x+1, y, z HTAB O1 O2_$1 HTAB O3 O2 HTAB O4 O3_$2 HTAB C5 O1_$3 HTAB C13 O4_$4 BOND $H CONF SIZE 0.28 0.24 0.17 WGHT 0.059100 0.413200 EXTI 0.026499 FVAR 0.93433 MOLE 1 C1 1 0.347973 0.425739 0.367706 11.00000 0.01427 0.01255 = 0.01249 -0.00188 0.00026 0.00044 C2 1 0.400052 0.466202 0.250873 11.00000 0.01132 0.01309 = 0.01265 -0.00182 0.00027 0.00009 C3 1 0.266156 0.506658 0.156097 11.00000 0.01429 0.00987 = 0.01188 -0.00172 0.00020 -0.00061 C4 1 0.078444 0.504285 0.193990 11.00000 0.01364 0.01346 = 0.01553 -0.00093 -0.00080 0.00239 AFIX 43 H4 2 -0.016728 0.530970 0.136996 11.00000 -1.20000 AFIX 0 C5 1 0.032371 0.464147 0.311376 11.00000 0.01305 0.01463 = 0.01716 -0.00211 0.00210 0.00057 AFIX 43 H5 2 -0.095060 0.463082 0.333482 11.00000 -1.20000 AFIX 0 C6 1 0.101463 0.379118 0.515353 11.00000 0.02158 0.01646 = 0.01667 0.00248 0.00661 -0.00110 AFIX 137 H6A 2 -0.031352 0.388862 0.527197 11.00000 -1.50000 H6B 2 0.177913 0.390082 0.607417 11.00000 -1.50000 H6C 2 0.117091 0.327365 0.489976 11.00000 -1.50000 AFIX 0 C7 1 0.487032 0.381589 0.463389 11.00000 0.01820 0.01964 = 0.01634 0.00464 -0.00058 0.00246 AFIX 137 H7A 2 0.506876 0.404483 0.560518 11.00000 -1.50000 H7B 2 0.606772 0.379661 0.419124 11.00000 -1.50000 H7C 2 0.438629 0.331674 0.473263 11.00000 -1.50000 AFIX 0 O1 4 0.585491 0.468128 0.227673 11.00000 0.01091 0.02759 = 0.01453 0.00513 0.00142 0.00173 H1O 2 0.597679 0.477145 0.137377 11.00000 0.04120 O2 4 0.317331 0.542482 0.045504 11.00000 0.01684 0.01406 = 0.01293 0.00154 0.00143 -0.00040 N1 3 0.162750 0.425829 0.397202 11.00000 0.01497 0.01208 = 0.01283 -0.00029 0.00258 -0.00091 MOLE 2 C8 1 0.526435 0.697723 0.174389 11.00000 0.01612 0.01267 = 0.01151 0.00289 0.00150 0.00038 C9 1 0.342525 0.705042 0.211726 11.00000 0.01369 0.01336 = 0.01199 0.00153 -0.00061 -0.00220 AFIX 43 H9 2 0.246363 0.673007 0.170895 11.00000 -1.20000 AFIX 0 C10 1 0.301399 0.760052 0.309900 11.00000 0.01383 0.01434 = 0.01207 0.00372 0.00095 0.00085 C11 1 0.441713 0.807342 0.369805 11.00000 0.02019 0.01300 = 0.01342 0.00026 0.00013 -0.00072 AFIX 43 H11 2 0.413759 0.844168 0.437960 11.00000 -1.20000 AFIX 0 C12 1 0.623584 0.799812 0.328260 11.00000 0.01810 0.01650 = 0.01591 0.00211 -0.00259 -0.00530 AFIX 43 H12 2 0.719158 0.832580 0.367217 11.00000 -1.20000 AFIX 0 C13 1 0.668126 0.745345 0.230983 11.00000 0.01311 0.01810 = 0.01656 0.00386 0.00093 -0.00188 AFIX 43 H13 2 0.792730 0.740654 0.203580 11.00000 -1.20000 AFIX 0 O3 4 0.574728 0.644409 0.078325 11.00000 0.01787 0.01488 = 0.01939 -0.00179 0.00664 -0.00186 H3O 2 0.481475 0.608049 0.070123 11.00000 0.04257 O4 4 0.118927 0.765189 0.342116 11.00000 0.01464 0.02116 = 0.01950 -0.00375 0.00466 0.00031 H4O 2 0.110611 0.800113 0.409657 11.00000 0.04266 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM KA1018_0m_a.res in P2(1)/n REM wR2 = 0.1053, GooF = S = 1.089, Restrained GooF = 1.089 for all data REM R1 = 0.0351 for 2528 Fo > 4sig(Fo) and 0.0375 for all 2715 data REM 178 parameters refined using 0 restraints END WGHT 0.0514 0.5029 REM Highest difference peak 0.382, deepest hole -0.196, 1-sigma level 0.054 Q1 1 0.3774 0.4529 0.3173 11.00000 0.05 0.38 Q2 1 0.3385 0.4864 0.2047 11.00000 0.05 0.36 Q3 1 0.4227 0.4084 0.4195 11.00000 0.05 0.33 Q4 1 0.1760 0.5058 0.1711 11.00000 0.05 0.33 Q5 1 0.2614 0.4268 0.3801 11.00000 0.05 0.33 ; _shelx_res_checksum 72386 _shelx_hkl_file ; 1 0 0 0.77 0.11 1 0 0 1.07 0.13 -2 0 0 1315.13 37.53 2 0 0 1311.64 37.47 -4 0 0 2216.62 56.60 5 0 0 0.90 0.22 5 0 0 0.76 0.31 -5 0 0 -0.33 0.63 6 0 0 2.82 0.41 6 0 0 4.41 0.61 -6 0 0 3.29 0.88 -7 0 0 0.52 0.84 7 0 0 1.86 0.41 7 0 0 0.65 0.22 8 0 0 38.67 1.75 -8 0 0 39.43 2.40 -9 0 0 0.57 1.23 9 0 0 0.23 0.61 -10 0 0 4.53 1.82 -1 -1 0 1038.33 28.73 1 -1 0 989.61 28.44 -1 1 0 1015.00 28.45 1 1 0 1026.72 28.71 2 -1 0 328.43 8.69 -2 -1 0 347.90 8.82 -2 1 0 360.26 8.82 2 1 0 330.68 8.72 -2 1 0 325.09 8.61 2 1 0 333.61 8.76 3 -1 0 351.19 9.18 -3 -1 0 373.12 9.49 3 -1 0 346.46 9.29 -3 1 0 372.98 9.48 3 1 0 358.54 9.36 3 1 0 346.73 9.32 -4 -1 0 437.48 11.58 4 -1 0 425.87 11.16 4 1 0 430.52 11.35 -4 1 0 446.70 11.58 5 -1 0 0.74 0.31 5 -1 0 0.64 0.16 -5 -1 0 1.28 0.63 5 1 0 0.69 0.30 -5 1 0 0.71 0.66 6 -1 0 190.41 5.34 -6 -1 0 188.65 5.71 6 1 0 188.30 5.36 6 1 0 194.26 5.22 -6 1 0 185.90 5.70 -7 -1 0 18.49 1.71 7 -1 0 17.68 1.05 7 1 0 17.93 1.07 7 1 0 19.47 0.91 -7 1 0 15.92 1.64 8 -1 0 11.34 1.04 -8 -1 0 13.94 1.83 8 1 0 11.80 1.06 -8 1 0 11.00 1.46 9 -1 0 38.76 1.92 -9 -1 0 42.14 2.75 -9 1 0 38.34 2.73 9 1 0 43.76 1.97 -10 -1 0 91.13 4.40 -10 1 0 92.79 4.44 0 2 0 205.63 8.50 1 -2 0 1138.32 33.43 1 2 0 1183.21 33.80 -2 -2 0 65.35 1.86 -2 -2 0 67.12 1.99 2 -2 0 68.82 1.88 2 2 0 64.49 1.93 -2 2 0 69.06 1.98 -2 2 0 67.64 1.82 -2 2 0 64.55 1.84 -3 2 0 2175.89 55.43 4 -2 0 89.72 2.58 -4 -2 0 87.27 2.82 -4 2 0 89.12 2.81 4 2 0 86.47 2.63 4 2 0 86.90 2.66 5 -2 0 101.40 3.00 -5 -2 0 102.73 3.32 -5 2 0 96.84 3.50 5 2 0 101.26 3.04 5 2 0 101.18 3.05 -6 -2 0 258.08 7.41 6 -2 0 255.26 7.04 6 2 0 254.01 7.09 6 2 0 263.08 7.02 -6 2 0 250.91 7.37 -7 -2 0 30.48 1.95 7 -2 0 30.72 1.39 7 2 0 31.18 1.37 7 2 0 31.33 1.45 -7 2 0 30.24 1.94 8 -2 0 16.35 1.18 -8 -2 0 16.97 1.88 -8 2 0 16.39 1.86 8 2 0 19.42 1.23 8 2 0 16.21 0.89 9 -2 0 14.98 1.33 -9 -2 0 13.45 1.77 9 2 0 15.98 1.36 -9 2 0 17.73 2.24 -10 -2 0 12.80 2.14 -10 2 0 10.10 2.04 0 -3 0 0.55 0.22 0 3 0 0.37 0.16 0 3 0 0.47 0.19 1 -3 0 295.47 7.70 -1 -3 0 296.43 7.73 -1 -3 0 302.59 7.69 -1 3 0 302.99 7.69 -1 3 0 290.55 7.72 1 3 0 289.07 7.75 2 -3 0 2382.50 66.12 -2 -3 0 2335.82 66.56 -2 3 0 2364.91 66.13 2 3 0 2288.08 66.33 -3 -3 0 1717.46 43.87 4 -3 0 13.71 0.72 -4 -3 0 13.51 0.98 -4 3 0 13.83 0.98 4 3 0 12.68 0.82 4 3 0 12.42 0.78 -5 -3 0 98.57 3.25 5 -3 0 96.02 2.93 5 3 0 96.15 3.04 5 3 0 98.01 3.02 -5 3 0 99.26 3.25 6 -3 0 91.19 2.85 -6 -3 0 89.38 3.22 6 3 0 90.69 2.90 6 3 0 88.34 2.90 -6 3 0 87.58 3.20 7 -3 0 97.15 3.06 -7 -3 0 90.87 3.49 7 3 0 94.04 3.10 -7 3 0 90.43 3.47 -8 -3 0 11.12 1.47 8 -3 0 9.05 1.04 8 3 0 10.43 1.09 -8 3 0 9.44 1.39 -9 -3 0 91.79 3.98 9 -3 0 91.92 3.25 9 3 0 90.19 3.28 -9 3 0 92.12 3.99 -10 -3 0 2.96 1.82 -10 3 0 5.38 1.92 -1 -4 0 20.64 0.87 1 -4 0 19.87 0.84 -1 4 0 20.61 0.81 1 4 0 20.04 0.90 -1 4 0 21.82 0.89 -2 4 0 1280.25 32.70 3 -4 0 222.88 6.09 -3 -4 0 231.04 6.21 -3 4 0 221.54 5.94 3 4 0 226.08 6.17 -3 4 0 236.45 6.21 -3 4 0 223.93 5.98 -4 -4 0 268.51 7.46 4 -4 0 264.70 7.27 -4 4 0 276.47 7.45 4 4 0 271.27 7.37 4 4 0 274.25 7.48 5 -4 0 870.54 22.74 -5 -4 0 879.21 23.00 -5 4 0 888.74 22.99 5 4 0 877.84 22.93 5 4 0 880.36 22.85 6 -4 0 13.74 0.95 -6 -4 0 13.30 1.48 6 4 0 13.05 0.98 -6 4 0 14.59 1.43 6 4 0 13.85 1.13 -7 -4 0 2.45 0.95 7 -4 0 2.38 0.49 7 4 0 2.84 0.56 -7 4 0 4.56 1.06 7 4 0 2.20 0.73 -8 -4 0 20.85 2.04 8 -4 0 17.71 1.28 8 4 0 19.42 1.36 -8 4 0 18.14 1.95 8 4 0 18.03 1.26 -9 -4 0 204.11 6.66 9 -4 0 196.20 6.03 9 4 0 197.31 6.09 -9 4 0 202.94 6.68 -10 -4 0 5.33 2.17 -10 4 0 1.01 1.75 0 5 0 0.87 0.29 0 5 0 0.61 0.28 1 -5 0 4.85 0.47 -1 5 0 5.03 0.53 -1 5 0 4.78 0.49 1 5 0 5.08 0.53 2 -5 0 114.31 3.25 -2 -5 0 114.77 3.24 2 5 0 109.24 3.31 -2 5 0 118.61 3.20 -2 5 0 111.32 3.27 3 -5 0 900.61 23.33 -3 -5 0 888.73 23.39 3 5 0 908.63 23.42 -3 5 0 889.82 23.17 -3 5 0 943.44 23.41 -4 -5 0 0.84 0.59 4 -5 0 0.43 0.31 -4 5 0 1.09 0.24 4 5 0 0.52 0.43 -4 5 0 0.79 0.52 -4 5 0 1.09 0.25 4 5 0 0.50 0.35 -5 -5 0 1.68 0.71 5 -5 0 1.73 0.39 -5 5 0 1.99 0.65 5 5 0 1.48 0.42 5 5 0 0.59 0.49 -6 -5 0 973.65 25.60 6 -5 0 935.90 25.30 6 5 0 1004.69 25.50 -6 5 0 978.20 25.60 6 5 0 982.75 25.44 7 -5 0 4.84 0.66 -7 -5 0 5.86 1.09 7 5 0 5.63 0.89 7 5 0 5.97 0.74 -7 5 0 5.32 1.12 8 -5 0 2.58 0.66 -8 -5 0 3.45 1.19 -8 5 0 1.67 1.14 8 5 0 1.94 0.67 8 5 0 2.05 0.71 9 -5 0 12.20 1.34 -9 -5 0 12.48 1.70 9 5 0 10.33 1.48 -9 5 0 12.03 1.73 0 6 0 0.91 0.28 0 6 0 1.42 0.31 1 -6 0 885.70 23.25 1 6 0 919.73 23.37 -1 6 0 906.36 23.32 2 6 0 1336.85 34.93 -2 6 0 1384.48 34.78 3 -6 0 58.14 1.96 -3 -6 0 58.28 2.01 -3 6 0 58.48 1.90 -3 6 0 60.46 1.84 3 6 0 59.09 2.05 -3 6 0 57.66 2.01 4 -6 0 394.72 10.44 -4 -6 0 397.58 10.55 4 6 0 402.18 10.70 -4 6 0 385.66 10.14 -4 6 0 370.51 10.22 -4 6 0 397.71 10.55 4 6 0 390.78 10.54 -5 -6 0 64.89 2.48 5 -6 0 63.94 2.25 -5 6 0 65.50 2.45 5 6 0 64.57 2.34 5 6 0 67.02 2.53 6 -6 0 1219.13 31.72 -6 -6 0 1213.07 31.95 6 6 0 1251.25 31.94 -6 6 0 1242.43 31.97 6 6 0 1203.99 31.82 7 -6 0 60.60 2.36 -7 -6 0 63.59 2.83 7 6 0 65.30 2.47 -7 6 0 64.65 2.87 7 6 0 61.92 2.63 -8 -6 0 7.42 1.36 8 -6 0 7.08 0.95 8 6 0 8.67 1.25 8 6 0 5.74 0.92 -8 6 0 6.77 1.38 9 -6 0 112.97 3.95 -9 -6 0 115.36 4.51 9 6 0 114.68 4.07 -9 6 0 117.98 4.59 0 7 0 1.35 0.35 1 -7 0 0.82 0.32 -1 7 0 1.40 0.35 1 7 0 1.52 0.40 -1 7 0 1.19 0.34 2 -7 0 688.25 17.97 -2 7 0 684.46 17.89 -2 7 0 701.70 18.00 2 7 0 687.34 18.07 3 -7 0 87.97 2.78 3 7 0 86.38 2.86 -3 7 0 92.52 2.84 -3 7 0 91.03 2.66 -3 7 0 85.65 2.71 4 -7 0 0.63 0.34 -4 -7 0 0.40 0.55 -4 7 0 0.14 0.29 -4 7 0 0.02 0.28 4 7 0 -0.28 0.51 4 7 0 -0.35 0.33 5 -7 0 11.89 0.93 -5 -7 0 10.13 1.21 5 7 0 12.11 1.00 5 7 0 9.56 1.23 -5 7 0 12.88 1.22 6 -7 0 67.03 2.47 -6 -7 0 69.62 2.80 6 7 0 68.91 2.80 -6 7 0 68.17 2.81 6 7 0 67.03 2.55 7 -7 0 120.45 3.89 -7 -7 0 122.44 4.23 -7 7 0 119.89 4.28 7 7 0 120.08 4.01 7 7 0 116.30 4.09 8 -7 0 149.86 4.81 -8 -7 0 152.12 5.22 -8 7 0 146.60 5.22 8 7 0 154.13 4.95 -9 -7 0 11.92 1.75 9 -7 0 11.04 1.20 9 7 0 10.29 1.30 -9 7 0 10.86 1.69 0 8 0 253.27 6.87 0 8 0 248.16 6.97 1 -8 0 1127.25 29.33 -1 8 0 1117.98 29.41 1 8 0 1159.09 29.47 -1 8 0 1150.81 29.32 2 -8 0 -0.42 0.27 2 8 0 0.25 0.30 -2 8 0 -0.26 0.36 -2 8 0 -0.18 0.31 3 -8 0 116.02 3.64 3 8 0 123.95 3.78 -3 8 0 121.04 3.61 -3 8 0 121.55 3.53 4 -8 0 28.98 1.37 4 8 0 30.43 1.47 -4 8 0 30.01 1.55 4 8 0 28.50 1.67 -4 8 0 29.47 1.20 -4 8 0 30.69 1.24 -4 8 0 30.73 0.97 -4 8 0 29.28 0.97 5 -8 0 79.50 2.71 -5 -8 0 74.11 2.82 -5 8 0 76.69 2.86 -5 8 0 79.45 2.25 5 8 0 76.05 2.79 5 8 0 79.78 3.04 -5 8 0 76.79 2.20 6 -8 0 352.21 9.76 -6 -8 0 357.01 9.93 6 8 0 352.85 9.88 -6 8 0 354.77 9.94 6 8 0 345.45 10.02 7 -8 0 11.12 1.14 -7 -8 0 14.20 1.69 7 8 0 10.82 1.26 -7 8 0 10.94 1.45 7 8 0 10.69 1.23 -8 -8 0 6.18 1.26 8 -8 0 6.66 0.98 8 8 0 6.11 1.06 8 8 0 4.16 1.14 -8 8 0 5.36 1.35 -9 -8 0 27.46 2.55 9 -8 0 23.41 1.85 -9 8 0 27.65 2.53 9 8 0 20.20 2.93 0 9 0 1.36 0.43 0 9 0 1.23 0.40 1 9 0 1.03 0.40 -1 9 0 0.80 0.35 -1 9 0 1.24 0.46 2 -9 0 62.88 2.19 2 9 0 60.91 2.29 -2 9 0 63.24 2.18 -2 9 0 61.02 2.21 3 -9 0 111.36 3.56 -3 9 0 116.86 3.55 3 9 0 114.83 3.70 -3 9 0 117.01 3.46 4 -9 0 23.60 1.28 -4 9 0 24.10 0.95 -4 9 0 24.16 1.17 -4 9 0 25.05 0.96 -4 9 0 24.23 1.15 4 9 0 24.24 1.37 -4 9 0 25.77 1.47 4 9 0 24.72 1.66 5 -9 0 148.75 4.64 5 9 0 148.96 4.97 5 9 0 155.75 4.80 -5 9 0 153.59 4.22 -5 9 0 151.47 4.18 -5 9 0 152.15 4.76 6 -9 0 89.55 3.17 6 9 0 84.28 3.44 6 9 0 91.26 3.29 -6 9 0 97.99 3.47 7 -9 0 181.39 5.63 7 9 0 179.69 5.81 -7 9 0 182.61 5.91 7 9 0 188.45 5.79 8 -9 0 3.00 0.93 8 9 0 3.73 0.99 -8 9 0 0.77 1.28 9 -9 0 9.09 1.50 9 9 0 15.43 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5.04 -5 12 0 177.44 5.54 6 -12 0 0.28 0.69 -6 12 0 2.23 1.05 6 12 0 1.55 0.77 7 -12 0 67.75 2.99 7 12 0 66.79 3.09 -7 12 0 62.65 3.03 8 -12 0 17.01 2.04 8 12 0 13.42 1.68 -8 12 0 16.35 1.95 9 -12 0 24.85 2.29 -9 12 0 27.30 3.29 9 12 0 24.38 2.40 0 -13 0 10.54 8.03 0 13 0 5.98 5.89 -1 13 0 1.35 0.59 1 13 0 1.29 0.55 1 13 0 1.48 0.67 -1 13 0 2.19 0.73 -2 13 0 11.65 1.13 2 13 0 9.02 1.14 -2 13 0 7.28 0.90 3 -13 0 11.62 1.16 -3 13 0 10.49 1.25 -3 13 0 10.27 1.12 3 13 0 10.93 1.25 4 -13 0 144.68 4.67 4 13 0 143.07 4.83 -4 13 0 138.43 4.47 4 13 0 138.79 4.89 -4 13 0 145.23 4.31 -4 13 0 147.94 4.44 5 -13 0 228.88 6.93 5 13 0 233.67 7.13 -5 13 0 231.19 6.22 -5 13 0 224.49 6.96 -5 13 0 227.00 6.53 6 -13 0 64.92 2.87 -6 13 0 66.43 2.14 -6 13 0 61.55 3.02 6 13 0 68.04 3.04 -6 13 0 64.69 2.01 7 -13 0 2.82 1.25 -7 13 0 2.10 1.24 7 13 0 1.68 1.27 8 -13 0 34.18 2.58 -8 13 0 30.16 2.73 8 13 0 33.73 2.75 0 14 0 113.47 3.94 0 14 0 109.32 3.82 1 14 0 270.11 7.96 -1 14 0 274.27 8.10 1 14 0 284.02 8.19 -1 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685.86 17.81 5 15 0 660.48 18.55 -5 15 0 679.46 17.95 -5 15 0 658.67 17.61 6 -15 0 13.30 1.61 6 15 0 10.23 1.50 -6 15 0 10.65 1.57 -6 15 0 6.44 0.90 7 -15 0 26.18 2.35 -7 15 0 25.01 2.47 7 15 0 25.81 2.47 8 -15 0 61.37 3.45 8 15 0 58.38 3.55 -8 15 0 59.66 3.30 0 16 0 209.70 6.50 0 16 0 213.77 6.71 -1 16 0 28.62 1.88 1 16 0 32.51 2.05 1 16 0 31.17 1.99 -1 16 0 29.89 1.97 -2 16 0 31.41 1.97 -2 16 0 29.96 1.95 2 16 0 28.65 1.96 2 16 0 30.34 2.04 -3 16 0 0.15 0.81 3 16 0 0.28 0.72 -3 16 0 -0.40 0.68 -3 16 0 -0.11 0.86 4 -16 0 16.34 1.69 -4 16 0 17.32 1.70 4 16 0 15.04 1.77 -4 16 0 16.50 1.56 -4 16 0 16.35 1.69 5 -16 0 8.75 2.07 -5 16 0 10.34 1.30 -5 16 0 8.85 1.24 -5 16 0 10.68 1.06 5 16 0 8.48 1.35 -5 16 0 12.60 1.63 -5 16 0 12.04 1.35 6 -16 0 22.55 2.20 6 16 0 25.46 2.40 -6 16 0 21.99 1.30 -6 16 0 24.75 2.35 7 -16 0 183.65 6.12 7 16 0 162.73 6.16 -7 16 0 165.28 6.03 8 -16 0 3.80 1.51 8 16 0 5.05 1.44 -1 17 0 161.13 5.36 1 17 0 160.38 5.44 -1 17 0 145.14 5.08 -2 17 0 69.12 3.09 2 17 0 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3.16 1 3 -9 88.04 3.82 0 -3 -9 11.03 1.55 0 -3 9 10.64 0.99 0 -3 9 13.12 1.40 0 3 -9 11.72 1.57 0 3 9 11.07 1.36 0 3 9 11.31 1.35 -1 -3 -9 249.32 7.84 1 -3 9 246.99 7.36 1 3 9 253.47 7.36 -1 3 -9 242.57 7.67 1 3 9 212.40 6.53 2 -3 9 430.86 12.55 -2 -3 -9 449.62 13.06 2 3 9 439.71 12.60 -3 -3 -9 104.61 4.51 3 -3 9 93.60 3.92 3 3 9 89.17 3.86 -3 3 -9 95.70 4.13 4 -3 9 42.36 2.73 -4 -3 -9 45.24 3.40 -4 3 -9 39.55 3.10 4 3 9 40.59 2.75 5 -3 9 73.46 3.63 -5 -3 -9 68.37 4.10 -5 3 -9 72.00 3.98 5 3 9 72.83 3.64 6 -3 9 14.87 2.14 -6 -3 -9 14.62 2.37 -6 3 -9 18.30 2.38 6 3 9 13.20 1.66 7 -4 -9 98.34 4.25 -7 -4 9 93.65 4.28 7 4 -9 95.04 4.23 -7 4 9 90.16 4.29 -6 -4 9 2.94 1.44 6 -4 -9 4.95 1.30 6 4 -9 3.92 1.35 -6 4 9 5.39 1.63 5 -4 -9 14.87 1.57 -5 -4 9 12.41 1.63 5 -4 -9 12.31 1.57 -5 4 9 14.71 1.86 5 4 -9 15.37 1.46 5 4 -9 12.48 1.61 4 -4 -9 177.43 5.61 4 -4 -9 178.47 6.00 -4 -4 9 176.05 5.85 -4 4 9 182.00 5.99 4 4 -9 175.12 5.49 3 -4 -9 5.76 1.07 3 -4 -9 6.59 1.38 -3 -4 9 5.93 1.12 3 4 -9 5.62 0.96 -3 4 9 5.40 1.14 3 4 -9 6.51 1.36 2 -4 -9 74.13 3.23 -2 -4 9 81.98 3.07 -2 -4 9 83.81 2.75 2 -4 -9 86.63 3.70 2 4 -9 83.51 3.66 -2 4 9 82.79 3.21 -2 4 9 81.85 2.71 2 4 -9 85.79 3.24 -1 -4 9 1.43 0.61 -1 -4 9 0.55 0.68 1 -4 -9 0.04 1.13 -1 4 9 -0.46 0.54 1 4 -9 -0.65 1.01 -1 4 9 -0.30 0.69 0 -4 -9 84.97 3.81 0 -4 9 87.17 3.29 0 -4 9 85.96 2.70 0 4 -9 81.29 3.76 0 4 9 87.00 3.26 0 4 9 91.19 3.01 1 -4 9 42.28 2.32 -1 -4 -9 39.58 4.02 1 4 9 41.26 2.32 1 4 9 37.30 1.67 -1 4 -9 40.51 2.72 2 -4 9 318.76 9.48 -2 -4 -9 311.79 9.85 2 4 9 323.60 9.49 3 -4 9 61.51 3.14 -3 -4 -9 62.42 3.64 -3 4 -9 65.46 3.40 3 4 9 61.97 3.09 -4 -4 -9 1.73 1.42 4 -4 9 1.52 1.17 -4 4 -9 -1.00 1.25 4 4 9 1.03 1.02 -5 -4 -9 39.73 3.58 5 -4 9 39.33 2.81 -5 4 -9 44.68 3.29 5 4 9 39.64 2.76 6 -4 9 8.09 1.48 -6 -4 -9 8.04 2.18 6 4 9 6.44 1.38 -6 4 -9 8.99 2.04 -7 -5 9 92.96 4.29 -7 5 9 95.16 4.38 7 5 -9 100.23 4.28 -6 -5 9 8.79 1.63 6 -5 -9 11.57 1.55 -6 5 9 10.59 1.90 6 5 -9 7.69 1.48 -5 -5 9 4.92 1.37 5 -5 -9 2.99 1.20 5 -5 -9 4.17 1.04 -5 5 9 5.48 1.34 5 5 -9 5.09 1.34 5 5 -9 3.72 0.92 4 -5 -9 131.55 4.59 4 -5 -9 141.13 5.00 -4 -5 9 139.94 4.87 4 5 -9 133.75 4.49 -4 5 9 138.09 4.96 4 5 -9 135.27 5.14 -3 -5 9 132.28 4.49 3 -5 -9 129.55 4.83 3 -5 -9 128.16 4.51 3 5 -9 125.80 4.37 -3 5 9 138.59 4.66 2 -5 -9 27.32 2.28 2 -5 -9 31.05 3.16 -2 -5 9 25.51 1.34 -2 -5 9 23.80 1.68 -2 5 9 25.12 1.30 2 5 -9 25.00 2.27 -2 5 9 27.54 1.86 -1 -5 9 9.44 1.18 1 -5 -9 10.45 1.54 -1 -5 9 12.45 1.24 -1 5 9 11.50 1.32 -1 5 9 12.23 1.21 1 5 -9 10.59 1.51 0 -5 -9 0.93 1.16 0 -5 9 2.72 0.80 0 5 9 1.94 0.77 0 5 9 0.47 0.49 0 5 -9 0.32 1.17 -1 -5 -9 17.99 3.21 1 -5 9 18.69 1.78 -1 5 -9 19.74 2.95 1 5 9 22.04 1.18 1 5 9 18.30 1.81 2 -5 9 30.51 2.21 -2 -5 -9 30.73 2.86 2 5 9 24.83 2.12 -2 5 -9 27.94 3.00 -3 -5 -9 5.14 1.70 3 -5 9 4.83 1.25 -3 5 -9 3.01 1.27 3 5 9 3.05 0.98 4 -5 9 41.10 2.79 -4 -5 -9 39.77 3.30 -4 5 -9 38.91 2.90 4 5 9 40.54 2.69 5 -5 9 3.57 1.34 -5 -5 -9 0.97 1.65 5 5 9 2.83 1.12 -5 5 -9 4.27 1.50 -6 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20.20 2.43 3 6 9 18.78 1.99 4 -6 9 0.37 1.01 -4 -6 -9 0.69 1.55 4 6 9 2.81 1.25 -4 6 -9 0.72 1.29 -5 -6 -9 36.52 3.74 5 -6 9 37.77 2.82 5 6 9 34.89 2.70 -5 6 -9 39.68 3.25 -6 -6 -9 136.51 6.31 6 -6 9 145.54 5.51 6 6 9 144.74 5.43 -6 6 -9 137.84 5.62 -7 -7 9 -1.38 1.04 7 7 -9 0.54 1.48 -7 7 9 0.45 1.38 6 -7 -9 31.29 2.47 -6 -7 9 29.27 2.78 6 7 -9 34.26 2.90 -6 7 9 33.54 3.00 5 -7 -9 59.68 3.10 5 -7 -9 66.23 3.32 -5 -7 9 72.74 3.32 5 7 -9 67.03 3.50 -5 7 9 63.27 3.35 4 -7 -9 396.38 11.28 -4 -7 9 375.80 11.03 4 7 -9 380.65 11.40 -4 7 9 382.38 11.24 3 -7 -9 10.62 1.60 -3 -7 9 9.21 1.30 -3 7 9 9.60 1.22 3 7 -9 8.42 1.52 -2 -7 9 7.49 1.05 -2 -7 9 7.51 0.97 2 -7 -9 5.77 1.44 -2 7 9 5.47 0.69 2 7 -9 7.34 1.42 -2 7 9 5.70 1.01 -1 -7 9 18.63 1.28 -1 -7 9 17.52 1.47 1 -7 -9 17.31 2.35 -1 7 9 17.56 1.65 1 7 -9 18.64 2.25 -1 7 9 19.10 1.45 0 -7 9 45.86 2.36 0 -7 -9 50.35 3.49 0 7 9 46.99 2.19 0 7 -9 44.99 2.90 0 7 9 46.99 2.32 -1 -7 -9 47.58 3.14 1 7 9 34.39 2.77 -1 7 -9 38.08 2.74 1 7 9 42.31 1.98 2 -7 9 70.26 3.30 -2 -7 -9 75.14 3.86 -2 7 -9 76.25 3.68 2 7 9 67.61 3.22 2 7 9 63.08 2.42 -3 -7 -9 29.84 3.03 3 -7 9 27.84 2.46 3 7 9 29.14 2.36 -3 7 -9 34.54 2.71 4 -7 9 49.23 3.03 -4 -7 -9 50.27 3.76 -4 7 -9 53.96 3.30 4 7 9 52.89 3.04 5 -7 9 11.67 1.81 -5 -7 -9 14.70 2.43 -5 7 -9 15.92 2.15 5 7 9 14.53 1.91 6 -7 9 89.14 4.25 -6 -7 -9 90.40 5.30 6 7 9 103.20 4.39 -6 7 -9 97.90 4.47 -7 -8 9 1.31 1.31 -7 8 9 0.67 1.23 7 8 -9 -2.28 1.45 -6 -8 9 250.22 8.23 6 -8 -9 256.23 7.75 6 8 -9 244.92 8.19 -5 -8 9 35.16 2.53 5 -8 -9 35.78 2.67 5 8 -9 35.19 2.84 -5 8 9 34.38 2.69 4 -8 -9 236.57 7.48 -4 -8 9 234.06 7.27 -4 8 9 221.93 7.37 4 8 -9 233.30 7.61 -3 -8 9 198.51 6.28 3 -8 -9 211.31 6.86 3 8 -9 200.58 6.87 -3 8 9 204.39 6.52 -2 -8 9 13.44 1.18 -2 -8 9 14.64 1.45 2 -8 -9 18.43 2.29 -2 8 9 14.98 1.15 2 8 -9 20.44 2.35 -2 8 9 13.41 1.71 -1 -8 9 153.78 4.89 -1 8 9 149.37 4.80 -1 8 9 145.85 4.90 1 8 -9 156.48 5.57 0 -8 9 0.03 0.79 0 -8 -9 0.04 1.20 0 8 9 -0.93 0.69 0 8 9 0.54 0.80 0 8 -9 -0.48 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53.76 3.11 -2 -12 -9 51.66 3.88 -2 12 -9 53.59 3.39 2 12 9 51.40 3.05 2 12 9 51.53 2.56 3 -12 9 8.29 1.56 -3 -12 -9 5.32 1.88 -3 12 -9 8.10 1.78 3 12 9 10.47 1.57 -4 -12 -9 10.25 2.47 4 -12 9 15.48 2.24 -4 12 -9 11.09 2.03 4 12 9 9.36 1.42 5 -12 9 64.11 4.74 -5 12 -9 67.64 3.76 5 12 9 76.63 4.89 6 13 -9 16.49 2.17 5 13 -9 -1.42 1.47 -5 13 9 0.00 1.13 4 -13 -9 25.26 3.00 -4 13 9 22.46 2.72 4 13 -9 21.00 2.88 3 -13 -9 3.24 1.55 3 13 -9 -0.26 1.47 -3 13 9 0.67 1.20 2 -13 -9 69.78 3.92 -2 13 9 68.38 2.69 -2 13 9 63.08 3.16 2 13 -9 64.23 3.83 1 -13 -9 -0.53 1.42 -1 13 9 0.27 0.95 -1 13 9 0.98 1.09 1 13 -9 0.73 1.46 0 -13 9 114.70 4.36 0 -13 -9 113.74 5.19 0 13 -9 114.67 4.92 0 13 9 109.57 4.27 0 13 9 108.12 4.16 1 -13 9 54.52 3.12 -1 -13 -9 60.42 4.00 -1 13 -9 58.07 3.56 1 13 9 59.41 3.07 1 13 9 51.09 2.74 2 -13 9 68.77 3.58 -2 -13 -9 68.93 4.37 2 13 9 68.88 3.49 -2 13 -9 73.91 3.98 -3 -13 -9 12.58 2.49 3 -13 9 10.75 1.68 -3 13 -9 9.19 1.87 3 13 9 11.97 1.73 4 -13 9 -0.27 1.10 4 13 9 2.03 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46.95 3.08 -4 -6 -10 43.30 3.90 4 6 10 44.71 2.97 -4 6 -10 43.13 3.50 5 -6 10 24.24 2.40 -5 -6 -10 17.29 2.64 -5 6 -10 16.18 2.30 5 6 10 21.46 2.19 -6 -7 10 17.57 2.14 6 -7 -10 19.04 2.40 6 7 -10 19.20 2.78 -6 7 10 14.11 1.90 5 -7 -10 74.37 3.96 -5 -7 10 78.15 3.67 -5 7 10 71.92 3.93 5 7 -10 75.17 4.00 4 -7 -10 6.32 1.61 -4 -7 10 7.29 1.37 4 7 -10 5.48 1.44 -4 7 10 6.47 1.50 3 -7 -10 66.73 3.69 -3 -7 10 67.24 2.98 3 7 -10 70.76 3.71 -3 7 10 66.47 3.25 -2 -7 10 261.34 7.40 -2 -7 10 263.07 7.59 2 -7 -10 261.18 8.51 -2 7 10 261.20 7.34 2 7 -10 259.51 8.42 -2 7 10 261.27 7.89 1 -7 -10 14.68 2.03 -1 -7 10 12.45 1.50 1 7 -10 12.52 1.82 -1 7 10 11.54 1.23 -1 7 10 12.19 1.49 0 -7 -10 296.02 9.45 0 7 10 281.72 9.05 0 7 -10 292.94 9.20 0 7 10 291.32 8.23 -1 -7 -10 3.24 1.46 1 -7 10 2.56 1.13 1 7 10 3.89 0.70 -1 7 -10 1.84 1.43 1 7 10 2.75 1.14 2 -7 10 0.40 1.12 -2 -7 -10 4.08 1.54 2 7 10 -0.75 1.08 -2 7 -10 1.33 1.41 3 -7 10 44.96 3.01 -3 -7 -10 49.60 3.83 -3 7 -10 43.59 3.40 3 7 10 45.56 2.89 4 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1.54 2 -3 -11 40.56 3.29 -2 -3 11 39.03 1.77 -2 -3 11 39.87 2.33 -2 3 11 44.51 1.80 2 3 -11 44.12 3.21 -2 3 11 44.15 2.48 -1 -3 11 102.80 3.41 -1 -3 11 103.54 3.72 1 -3 -11 105.64 4.78 -1 3 11 97.34 3.94 1 3 -11 97.96 4.58 -1 3 11 100.86 3.66 0 -3 11 147.44 5.06 0 -3 -11 142.99 5.78 0 3 11 143.77 4.99 0 3 11 143.12 4.75 0 3 -11 145.96 5.75 1 -3 11 1.82 1.17 -1 -3 -11 -1.96 1.51 1 3 11 -0.18 1.07 -1 3 -11 0.65 1.55 -2 -3 -11 140.82 6.19 2 -3 11 145.20 5.52 -2 3 -11 152.51 6.05 2 3 11 158.98 5.63 3 -3 11 42.97 3.00 -3 -3 -11 42.19 3.91 -3 3 -11 40.60 3.71 3 3 11 43.71 3.02 4 -3 11 54.34 3.30 -4 -3 -11 61.81 4.45 4 3 11 63.36 3.35 -4 3 -11 61.52 4.20 6 -4 -11 97.19 4.39 -6 -4 11 88.16 4.11 6 4 -11 92.61 4.64 -6 4 11 86.76 4.28 -5 -4 11 6.57 1.58 5 -4 -11 9.87 1.81 5 4 -11 9.39 1.83 -5 4 11 8.12 1.81 4 -4 -11 214.31 7.41 -4 -4 11 208.97 6.89 4 4 -11 214.50 7.45 -4 4 11 219.64 7.09 -3 -4 11 119.95 4.43 3 -4 -11 128.02 5.20 -3 4 11 122.49 4.61 3 4 -11 120.25 5.22 -2 -4 11 0.11 0.59 -2 -4 11 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1.83 2 -10 11 1.11 1.28 -2 10 -11 1.39 1.77 2 10 11 -1.36 1.16 3 -10 11 64.75 3.57 -3 -10 -11 64.96 4.78 -3 10 -11 62.36 4.12 3 10 11 60.66 3.32 4 -11 -11 2.05 1.97 -4 11 11 3.90 1.37 4 11 -11 6.03 1.68 3 -11 -11 4.96 1.84 3 11 -11 1.84 1.58 -3 11 11 0.52 0.96 2 -11 -11 1.54 1.78 -2 11 11 2.45 1.03 2 11 -11 4.59 1.75 1 -11 -11 8.90 1.94 -1 -11 11 8.28 1.51 -1 11 11 6.53 1.38 -1 11 11 8.88 1.38 1 11 -11 11.12 2.13 0 -11 -11 56.51 4.17 0 -11 11 54.04 3.37 0 11 -11 54.21 3.87 0 11 11 58.56 2.92 0 11 11 59.32 3.41 -1 -11 -11 -0.68 1.78 1 -11 11 0.72 1.33 1 11 11 4.23 1.41 1 11 11 2.90 1.08 -1 11 -11 1.44 1.68 -2 -11 -11 -3.72 1.87 2 -11 11 0.16 1.18 -2 11 -11 -0.23 1.76 2 11 11 1.14 1.20 3 -12 -11 308.25 10.15 3 12 -11 287.93 9.83 2 -12 -11 35.74 3.77 -2 12 11 40.71 2.85 2 12 -11 36.98 3.53 1 -12 -11 30.68 3.71 -1 -12 11 28.99 2.56 -1 12 11 30.16 2.38 1 12 -11 27.72 3.15 -1 12 11 29.36 2.31 0 -12 11 17.62 2.04 0 -12 -11 15.04 2.47 0 12 11 16.86 2.07 0 12 11 17.88 2.09 0 12 -11 19.13 2.40 1 -12 11 24.45 2.59 -1 -12 -11 21.57 2.82 1 12 11 24.18 2.55 1 12 11 21.79 2.05 -1 12 -11 15.14 2.17 -2 -12 -11 7.88 2.33 2 -12 11 7.98 1.41 2 12 11 8.72 1.43 -2 12 -11 11.23 2.06 2 -13 -11 18.64 2.61 2 13 -11 22.94 3.17 -2 13 11 19.39 2.64 1 -13 -11 30.79 3.61 -1 13 11 30.04 2.43 -1 13 11 27.70 2.48 1 13 -11 29.16 3.39 0 -13 11 150.85 5.52 0 -13 -11 140.98 6.32 0 13 11 135.47 5.34 0 13 11 140.19 5.00 0 13 -11 134.78 5.89 -1 -13 -11 3.14 1.93 1 -13 11 2.09 1.39 1 13 11 2.08 1.19 -1 13 -11 1.05 1.85 1 13 11 4.90 1.39 1 -14 -11 -1.35 1.70 -1 14 11 -0.26 1.38 1 14 -11 -1.36 1.86 -4 0 12 20.08 2.38 4 0 -12 21.76 3.25 3 0 -12 0.57 1.54 -3 0 12 -1.08 1.02 -2 0 12 0.83 1.06 2 0 -12 0.72 1.62 1 0 -12 -1.82 1.63 -1 0 12 0.59 1.02 0 0 -12 3.08 1.73 0 0 12 2.27 1.29 1 0 12 0.79 1.26 -1 0 -12 -0.12 1.63 -2 0 -12 34.33 3.61 2 0 12 34.24 2.89 3 0 12 0.79 1.26 -3 0 -12 -0.27 1.93 4 -1 -12 -0.05 1.71 -4 -1 12 0.51 1.21 -4 1 12 0.05 1.31 4 1 -12 -0.21 1.63 -3 -1 12 8.70 1.39 3 -1 -12 8.29 1.95 3 1 -12 8.88 1.97 -3 1 12 9.59 1.52 2 -1 -12 28.67 3.26 -2 -1 12 28.96 2.11 2 1 -12 28.13 3.30 -2 1 12 31.57 2.25 1 -1 -12 5.23 1.82 -1 -1 12 3.45 1.13 1 1 -12 3.79 1.72 -1 1 12 3.20 1.14 -1 1 12 4.34 1.14 0 -1 -12 9.47 2.14 0 -1 12 15.69 2.26 0 1 12 15.69 2.25 0 1 -12 15.47 2.24 -1 -1 -12 2.66 1.74 1 -1 12 0.57 1.27 -1 1 -12 1.60 1.69 1 1 12 3.01 1.30 2 -1 12 405.17 11.86 -2 -1 -12 394.37 12.49 -2 1 -12 365.16 12.27 2 1 12 405.57 11.84 -3 -1 -12 195.38 7.66 3 -1 12 192.93 6.83 3 1 12 190.42 6.77 -3 1 -12 200.93 7.60 -4 -2 12 9.29 1.59 4 -2 -12 8.93 2.08 -4 2 12 10.16 1.77 4 2 -12 5.40 1.77 3 -2 -12 -3.38 1.48 -3 -2 12 -0.39 1.06 -3 2 12 0.99 1.12 2 -2 -12 57.51 3.97 -2 -2 12 56.42 2.71 -2 2 12 57.50 2.89 2 2 -12 57.84 3.85 -1 -2 12 6.92 1.22 1 -2 -12 10.46 2.03 1 2 -12 8.14 1.86 -1 2 12 9.29 1.17 -1 2 12 8.88 1.26 0 -2 -12 12.61 2.07 0 -2 12 18.28 2.45 0 2 12 19.13 2.30 0 2 -12 15.10 2.21 1 -2 12 11.90 1.79 -1 -2 -12 8.85 2.22 1 2 12 9.88 1.68 -1 2 -12 7.21 1.90 2 -2 12 2.58 1.39 -2 -2 -12 1.42 1.70 -2 2 -12 4.14 1.80 2 2 12 3.90 1.42 3 -2 12 37.32 2.85 -3 -2 -12 40.09 4.05 3 2 12 40.68 2.85 -3 2 -12 36.26 3.63 -4 -3 12 0.10 1.15 4 -3 -12 1.22 1.75 4 3 -12 2.30 1.65 -4 3 12 1.73 1.44 -3 -3 12 146.06 5.02 3 -3 -12 137.03 5.90 -3 3 12 147.09 5.15 3 3 -12 137.96 5.83 2 -3 -12 11.88 1.97 -2 -3 12 14.71 1.73 2 3 -12 13.62 2.22 -2 3 12 16.47 2.00 1 -3 -12 0.58 1.54 -1 -3 12 1.71 1.03 -1 3 12 -1.29 0.93 -1 3 12 -0.70 0.88 1 3 -12 0.37 1.60 0 -3 12 54.50 3.22 0 -3 -12 48.91 3.98 0 3 -12 54.48 3.91 0 3 12 58.04 3.13 -1 -3 -12 0.93 1.75 1 -3 12 1.80 1.36 -1 3 -12 2.13 1.71 1 3 12 2.13 1.38 2 -3 12 105.70 4.62 -2 -3 -12 103.10 5.31 2 3 12 102.47 4.55 -2 3 -12 101.31 5.10 3 -3 12 24.18 2.50 -3 -3 -12 18.49 2.62 -3 3 -12 25.06 3.35 3 3 12 22.46 2.55 4 -4 -12 5.49 1.87 -4 -4 12 3.54 1.38 4 4 -12 4.79 1.80 -4 4 12 2.56 1.56 -3 -4 12 6.21 1.33 3 -4 -12 4.60 1.75 3 4 -12 9.06 1.91 -3 4 12 6.36 1.44 2 -4 -12 1.89 1.66 -2 -4 12 0.81 0.95 2 4 -12 2.29 1.68 -2 4 12 1.87 1.19 1 -4 -12 30.60 3.40 -1 -4 12 21.84 2.66 -1 4 12 30.11 1.99 -1 4 12 27.75 2.13 1 4 -12 25.87 3.29 0 -4 -12 5.20 1.92 0 -4 12 8.62 1.66 0 4 -12 8.35 2.03 0 4 12 5.88 1.50 -1 -4 -12 6.22 1.95 1 -4 12 9.31 1.71 -1 4 -12 7.01 2.07 1 4 12 4.77 1.52 2 -4 12 0.62 1.32 -2 -4 -12 1.43 1.81 -2 4 -12 0.15 1.64 2 4 12 -1.78 1.33 -4 -5 12 -0.75 1.18 4 -5 -12 1.44 1.80 4 5 -12 0.66 1.54 -4 5 12 0.24 1.52 3 -5 -12 49.34 3.84 -3 -5 12 47.49 2.70 -3 5 12 50.58 2.92 3 5 -12 53.39 3.77 -2 -5 12 20.30 1.74 2 -5 -12 17.75 2.52 2 5 -12 23.62 3.10 -2 5 12 22.77 2.17 1 -5 -12 124.18 5.75 -1 5 12 126.78 4.35 1 5 -12 128.41 5.60 0 -5 -12 11.63 2.26 0 -5 12 14.61 1.86 0 5 -12 11.43 2.12 0 5 12 12.41 1.77 -1 -5 -12 48.92 4.01 1 -5 12 49.77 3.32 -1 5 -12 50.25 3.91 1 5 12 54.60 3.33 2 -5 12 206.37 7.05 -2 -5 -12 186.63 7.70 -2 5 -12 199.72 7.50 2 5 12 208.66 7.05 4 -6 -12 6.03 1.95 -4 -6 12 5.63 1.52 -4 6 12 3.11 2.06 4 6 -12 6.55 1.61 3 -6 -12 7.16 1.89 -3 -6 12 5.26 1.21 3 6 -12 5.47 1.90 -3 6 12 8.25 1.54 2 -6 -12 0.46 1.69 -2 -6 12 -0.28 0.89 2 6 -12 0.95 1.67 -2 6 12 0.53 1.15 1 -6 -12 48.76 3.88 -1 -6 12 45.39 2.63 1 6 -12 49.22 3.73 -1 6 12 45.66 2.51 0 -6 -12 30.80 3.64 0 -6 12 33.91 2.81 0 6 -12 28.99 3.40 0 6 12 33.09 2.78 -1 -6 -12 5.52 1.80 1 -6 12 5.88 1.67 1 6 12 3.26 1.54 -1 6 -12 3.80 1.82 -2 -6 -12 34.18 3.82 2 -6 12 20.57 2.70 -2 6 -12 28.47 3.43 2 6 12 26.70 2.69 -3 -7 12 517.05 13.96 3 -7 -12 481.69 15.00 -3 7 12 503.23 14.34 3 7 -12 503.96 14.97 2 -7 -12 40.88 3.74 2 7 -12 46.02 3.51 -2 7 12 42.37 2.70 -1 -7 12 -1.20 0.99 1 -7 -12 0.47 1.92 -1 7 12 -0.95 1.07 -1 7 12 0.21 0.98 0 -7 -12 137.88 6.10 0 -7 12 134.59 5.26 0 7 12 138.16 5.22 0 7 -12 132.65 5.81 -1 -7 -12 46.68 4.03 1 -7 12 42.36 3.11 1 7 12 39.71 3.13 -1 7 -12 39.54 3.62 -2 -7 -12 160.73 7.35 2 -7 12 170.89 6.26 -2 7 -12 178.15 6.91 2 7 12 173.20 6.22 -3 -8 12 100.31 3.80 3 -8 -12 89.60 5.01 -3 8 12 104.18 4.45 3 8 -12 96.03 4.87 2 -8 -12 11.07 2.10 2 8 -12 13.42 2.10 -2 8 12 12.17 1.64 1 -8 -12 67.23 4.38 -1 -8 12 65.33 3.07 1 8 -12 63.91 4.14 -1 8 12 66.74 3.07 -1 8 12 66.00 3.00 0 -8 -12 55.55 4.03 0 -8 12 56.91 3.49 0 8 12 59.62 3.53 0 8 -12 57.14 3.92 1 -8 12 4.35 1.44 -1 -8 -12 2.93 1.90 -1 8 -12 4.23 1.86 1 8 12 3.90 1.49 2 -9 -12 12.07 2.00 -2 9 12 8.59 1.44 2 9 -12 5.16 1.79 -1 -9 12 8.89 1.41 1 -9 -12 8.13 1.77 1 9 -12 10.67 2.19 -1 9 12 8.66 1.42 -1 9 12 9.82 1.85 0 -9 -12 14.70 2.43 0 -9 12 14.00 1.93 0 9 -12 15.85 2.22 0 9 12 18.26 2.63 0 9 12 17.23 2.09 -1 -9 -12 1.09 1.98 1 -9 12 1.35 1.37 -1 9 -12 0.33 1.86 1 9 12 6.17 1.54 2 10 -12 2.27 1.90 1 -10 -12 0.26 1.64 1 10 -12 2.27 1.77 -1 10 12 4.90 1.25 0 -10 -12 1.05 1.98 0 -10 12 1.96 1.45 0 10 12 -0.37 1.09 0 10 12 1.91 1.36 0 10 -12 0.82 1.70 2 0 -13 3.19 1.73 -2 0 13 -0.89 1.08 1 0 -13 322.25 10.71 0 0 -13 -0.16 1.81 0 0 13 -1.74 1.33 2 1 -13 10.62 2.03 1 -1 -13 9.59 2.23 1 1 -13 6.71 2.04 0 -1 13 69.69 3.52 0 -1 -13 61.91 4.58 0 1 13 69.78 3.46 0 1 -13 66.39 4.71 1 -2 -13 63.27 4.23 1 2 -13 59.18 4.23 0 2 -13 1.18 2.16 1 3 -13 5.26 2.23 0 0 0 0.00 0.00 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6862 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71056 7.138 18.242 9.162 90.023 95.339 90.003 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 28537 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 C1 C 0.34797(14) 0.42574(6) 0.36771(11) 0.0132(2) Uani 1 1 d . . . . . C2 C 0.40005(14) 0.46620(5) 0.25087(11) 0.0124(2) Uani 1 1 d . . . . . C3 C 0.26616(14) 0.50666(5) 0.15610(11) 0.0121(2) Uani 1 1 d . . . . . C4 C 0.07844(14) 0.50428(6) 0.19399(11) 0.0143(2) Uani 1 1 d . . . . . H4 H -0.016728 0.530970 0.136996 0.017 Uiso 1 1 calc R U . . . C5 C 0.03237(14) 0.46415(6) 0.31138(11) 0.0149(2) Uani 1 1 d . . . . . H5 H -0.095060 0.463082 0.333482 0.018 Uiso 1 1 calc R U . . . C6 C 0.10146(16) 0.37912(6) 0.51535(12) 0.0179(2) Uani 1 1 d . . . . . H6A H -0.031352 0.388862 0.527197 0.027 Uiso 1 1 calc R U . . . H6B H 0.177913 0.390082 0.607417 0.027 Uiso 1 1 calc R U . . . H6C H 0.117091 0.327365 0.489976 0.027 Uiso 1 1 calc R U . . . C7 C 0.48703(15) 0.38159(6) 0.46339(12) 0.0182(2) Uani 1 1 d . . . . . H7A H 0.506876 0.404483 0.560518 0.027 Uiso 1 1 calc R U . . . H7B H 0.606772 0.379661 0.419124 0.027 Uiso 1 1 calc R U . . . H7C H 0.438629 0.331674 0.473263 0.027 Uiso 1 1 calc R U . . . O1 O 0.58549(10) 0.46813(5) 0.22767(9) 0.0177(2) Uani 1 1 d . . . . . H1O H 0.598(3) 0.4771(10) 0.137(2) 0.041(5) Uiso 1 1 d . . . . . O2 O 0.31733(10) 0.54248(4) 0.04550(8) 0.01461(19) Uani 1 1 d . . . . . N1 N 0.16275(12) 0.42583(5) 0.39720(9) 0.0132(2) Uani 1 1 d . . . . . C8 C 0.52644(14) 0.69772(6) 0.17439(11) 0.0134(2) Uani 1 1 d . . . . . C9 C 0.34253(14) 0.70504(6) 0.21173(11) 0.0131(2) Uani 1 1 d . . . . . H9 H 0.246363 0.673007 0.170895 0.016 Uiso 1 1 calc R U . . . C10 C 0.30140(14) 0.76005(6) 0.30990(11) 0.0134(2) Uani 1 1 d . . . . . C11 C 0.44171(15) 0.80734(6) 0.36981(11) 0.0156(2) Uani 1 1 d . . . . . H11 H 0.413759 0.844168 0.437960 0.019 Uiso 1 1 calc R U . . . C12 C 0.62358(15) 0.79981(6) 0.32826(12) 0.0171(2) Uani 1 1 d . . . . . H12 H 0.719158 0.832580 0.367217 0.021 Uiso 1 1 calc R U . . . C13 C 0.66813(15) 0.74534(6) 0.23098(11) 0.0160(2) Uani 1 1 d . . . . . H13 H 0.792730 0.740654 0.203580 0.019 Uiso 1 1 calc R U . . . O3 O 0.57473(11) 0.64441(4) 0.07833(8) 0.01707(19) Uani 1 1 d . . . . . H3O H 0.481(3) 0.6080(10) 0.070(2) 0.043(5) Uiso 1 1 d . . . . . O4 O 0.11893(11) 0.76519(4) 0.34212(9) 0.0182(2) Uani 1 1 d . . . . . H4O H 0.111(3) 0.8001(10) 0.410(2) 0.043(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 C1 0.0143(5) 0.0126(5) 0.0125(5) -0.0019(4) 0.0003(4) 0.0004(4) C2 0.0113(5) 0.0131(5) 0.0126(5) -0.0018(4) 0.0003(4) 0.0001(3) C3 0.0143(5) 0.0099(5) 0.0119(4) -0.0017(3) 0.0002(4) -0.0006(3) C4 0.0136(5) 0.0135(5) 0.0155(5) -0.0009(4) -0.0008(4) 0.0024(4) C5 0.0131(5) 0.0146(5) 0.0172(5) -0.0021(4) 0.0021(4) 0.0006(4) C6 0.0216(5) 0.0165(5) 0.0167(5) 0.0025(4) 0.0066(4) -0.0011(4) C7 0.0182(5) 0.0196(5) 0.0163(5) 0.0046(4) -0.0006(4) 0.0025(4) O1 0.0109(4) 0.0276(5) 0.0145(4) 0.0051(3) 0.0014(3) 0.0017(3) O2 0.0168(4) 0.0141(4) 0.0129(4) 0.0015(3) 0.0014(3) -0.0004(3) N1 0.0150(4) 0.0121(4) 0.0128(4) -0.0003(3) 0.0026(3) -0.0009(3) C8 0.0161(5) 0.0127(5) 0.0115(5) 0.0029(3) 0.0015(4) 0.0004(4) C9 0.0137(5) 0.0134(5) 0.0120(4) 0.0015(4) -0.0006(4) -0.0022(4) C10 0.0138(5) 0.0143(5) 0.0121(5) 0.0037(4) 0.0010(4) 0.0008(4) C11 0.0202(5) 0.0130(5) 0.0134(5) 0.0003(4) 0.0001(4) -0.0007(4) C12 0.0181(5) 0.0165(5) 0.0159(5) 0.0021(4) -0.0026(4) -0.0053(4) C13 0.0131(5) 0.0181(5) 0.0166(5) 0.0039(4) 0.0009(4) -0.0019(4) O3 0.0179(4) 0.0149(4) 0.0194(4) -0.0018(3) 0.0066(3) -0.0019(3) O4 0.0146(4) 0.0212(4) 0.0195(4) -0.0037(3) 0.0047(3) 0.0003(3) 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' 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 N1 C1 C2 119.12(9) . . ? N1 C1 C7 118.89(9) . . ? C2 C1 C7 121.99(9) . . ? O1 C2 C1 118.19(9) . . ? O1 C2 C3 119.68(9) . . ? C1 C2 C3 122.13(9) . . ? O2 C3 C4 123.64(9) . . ? O2 C3 C2 121.01(9) . . ? C4 C3 C2 115.35(9) . . ? C5 C4 C3 120.86(9) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? N1 C5 C4 121.99(9) . . ? N1 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? N1 C6 H6A 109.5 . . ? N1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 O1 H1O 110.2(13) . . ? C5 N1 C1 120.52(9) . . ? C5 N1 C6 119.23(9) . . ? C1 N1 C6 120.06(8) . . ? O3 C8 C9 121.53(9) . . ? O3 C8 C13 117.41(9) . . ? C9 C8 C13 121.06(10) . . ? C8 C9 C10 119.13(9) . . ? C8 C9 H9 120.4 . . ? C10 C9 H9 120.4 . . ? O4 C10 C11 122.48(9) . . ? O4 C10 C9 116.82(9) . . ? C11 C10 C9 120.70(10) . . ? C12 C11 C10 119.00(10) . . ? C12 C11 H11 120.5 . . ? C10 C11 H11 120.5 . . ? C13 C12 C11 121.36(10) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C12 C13 C8 118.73(10) . . ? C12 C13 H13 120.6 . . ? C8 C13 H13 120.6 . . ? C8 O3 H3O 109.4(11) . . ? C10 O4 H4O 109.0(12) . . ? 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 C1 N1 1.3734(13) . ? C1 C2 1.3783(14) . ? C1 C7 1.4946(14) . ? C2 O1 1.3600(12) . ? C2 C3 1.4323(14) . ? C3 O2 1.2859(12) . ? C3 C4 1.4153(14) . ? C4 C5 1.3652(15) . ? C4 H4 0.9500 . ? C5 N1 1.3533(14) . ? C5 H5 0.9500 . ? C6 N1 1.4744(13) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? O1 H1O 0.85(2) . ? C8 O3 1.3756(12) . ? C8 C9 1.3931(14) . ? C8 C13 1.3942(15) . ? C9 C10 1.3956(14) . ? C9 H9 0.9500 . ? C10 O4 1.3648(12) . ? C10 C11 1.3933(15) . ? C11 C12 1.3928(15) . ? C11 H11 0.9500 . ? C12 C13 1.3899(15) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? O3 H3O 0.937(19) . ? O4 H4O 0.893(19) . ? 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 _geom_hbond_publ_flag O1 H1O O2 0.85(2) 1.87(2) 2.6638(11) 154(2) 3_665 yes O3 H3O O2 0.937(19) 1.673(19) 2.6090(11) 177(2) . yes O4 H4O O3 0.893(19) 1.88(2) 2.7594(11) 167(2) 4_576 yes C5 H5 O1 0.95 2.39 3.2084(13) 144 1_455 yes C13 H13 O4 0.95 2.58 3.2999(13) 133 1_655 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 O1 176.99(9) . . . . ? C7 C1 C2 O1 -3.10(15) . . . . ? N1 C1 C2 C3 -1.98(15) . . . . ? C7 C1 C2 C3 177.93(9) . . . . ? O1 C2 C3 O2 2.86(15) . . . . ? C1 C2 C3 O2 -178.18(9) . . . . ? O1 C2 C3 C4 -176.77(9) . . . . ? C1 C2 C3 C4 2.19(14) . . . . ? O2 C3 C4 C5 178.83(10) . . . . ? C2 C3 C4 C5 -1.56(14) . . . . ? C3 C4 C5 N1 0.78(16) . . . . ? C4 C5 N1 C1 -0.48(15) . . . . ? C4 C5 N1 C6 -175.38(9) . . . . ? C2 C1 N1 C5 1.07(14) . . . . ? C7 C1 N1 C5 -178.85(9) . . . . ? C2 C1 N1 C6 175.92(9) . . . . ? C7 C1 N1 C6 -4.00(14) . . . . ? O3 C8 C9 C10 179.92(9) . . . . ? C13 C8 C9 C10 -1.40(15) . . . . ? C8 C9 C10 O4 179.60(9) . . . . ? C8 C9 C10 C11 0.19(15) . . . . ? O4 C10 C11 C12 -178.23(9) . . . . ? C9 C10 C11 C12 1.14(15) . . . . ? C10 C11 C12 C13 -1.31(15) . . . . ? C11 C12 C13 C8 0.14(15) . . . . ? O3 C8 C13 C12 179.97(9) . . . . ? C9 C8 C13 C12 1.24(15) . . . . ? _cod_database_fobs_code 2022895