#------------------------------------------------------------------------------ #$Date: 2025-11-28 01:32:39 +0000 (Fri, 28 Nov 2025) $ #$Revision: 303466 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/06/3000604.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_3000604 loop_ _publ_author_name 'Bania, Ankur' 'Gogoi, Diptajyoti' 'Kalita, Nabadeep' 'Nakane, Takanori' 'Kawamoto, Akihiro' 'Althubeiti, Khaled' 'Sasaki, Toshiyuki' 'Kurisu, Genji' 'Thakuria, Ranjit' _publ_section_title ; Beyond serendipity: uncovering novel ratiometric urea-24DHBA cocrystals through mechanochemistry and MicroED ; _journal_name_full 'Chemical Communications' _journal_page_first 16198 _journal_page_last 16201 _journal_paper_doi 10.1039/D5CC03628C _journal_volume 61 _journal_year 2025 _chemical_formula_moiety 'C7 H6 O4' _chemical_formula_sum 'C7 H6 O4' _chemical_formula_weight 154.12 _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 geom _atom_sites_solution_primary dual _audit_creation_date 2025-06-09 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 99.801(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.6740(6) _cell_length_b 22.230(2) _cell_length_c 8.0598(8) _cell_measurement_reflns_used 8916 _cell_measurement_temperature 79 _cell_measurement_theta_max 1.2593825225381257 _cell_measurement_theta_min 0.13283470852102497 _cell_volume 648.66(14) _computing_cell_refinement 'dials.two_theta_refine (Waterman et al., 2016)' _computing_data_collection 'SerialEM (Mastronarde, 2005)' _computing_data_reduction 'dials.scale (Beilsten-Edmands et al., 2020)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 79 _diffrn_detector ; Falcon 3 direct electron camera (integration mode) ; _diffrn_detector_type CMOS _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Talos Arctica electron microscope' _diffrn_measurement_method ; continuous rotation electron diffraction (MicroED) ; _diffrn_radiation_probe electron _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_reflns_av_R_equivalents 0.2938 _diffrn_reflns_av_unetI/netI 0.1901 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 43188 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 0.862 _diffrn_reflns_theta_max 1.197 _diffrn_reflns_theta_min 0.133 _diffrn_source 'Talos Arctica Field Emission Gun' _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.578 _exptl_crystal_description powder _exptl_crystal_F_000 112 _refine_diff_density_max 0.358 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.098 _refine_ls_extinction_coef 85926(9) _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 1.167 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 104 _refine_ls_number_reflns 3114 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.167 _refine_ls_R_factor_all 0.2006 _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^)+(0.1654P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4061 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2013 _reflns_number_total 3114 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 24DHBA.cif _cod_data_source_block 24dhba _cod_depositor_comments ;Releasing structure 3000604 into public domain as published material by including journal information. ; _cod_original_cell_volume 648.65(14) _cod_database_code 3000604 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C3(H3) 2.b Idealised tetrahedral OH refined as rotating group: O11(H11), O10(H10), O8(H8) ; _shelx_res_file ; TITL 24dhba_a.res in P2(1)/n 24dhba.res created by SHELXL-2018/3 at 20:42:17 on 09-Jun-2025 REM Old TITL REM SHELXT solution in P2(1)/n: R1 0.245, Rweak 0.085, Alpha 0.086 REM 1.831 for 46 systematic absences, Orientation as input REM Formula found by SHELXT: C9 O2 CELL 0.02508 3.674 22.2295 8.0598 90 99.801 90 ZERR 4 0.0006 0.002 0.0008 0 0.015 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C 0.731 36.995 1.195 11.297 0.456 2.814 0.125 0.346 0 0 0 0 0.77 12.011 SFAC H 0.375 15.495 0.141 4.126 0.022 0.025 -0.101 46.884 0 0 0 0 0.32 1.008 SFAC O 0.455 23.78 0.917 7.622 0.472 2.144 0.138 0.296 0 0 0 0 0.73 15.999 UNIT 28 24 16 L.S. 100 PLAN 5 TEMP -194.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.165400 0.089100 EXTI85925.781250 FVAR 5.35132 O11 3 0.617083 0.293731 0.354534 11.00000 0.03625 0.01967 = 0.02664 0.00044 0.00966 0.00100 AFIX 147 H11 2 0.672144 0.259293 0.393858 11.00000 -1.50000 AFIX 0 O10 3 0.376850 0.322435 0.914632 11.00000 0.03526 0.02175 = 0.02375 0.00127 0.00809 0.00332 AFIX 147 H10 2 0.322617 0.349990 0.977449 11.00000 -1.50000 AFIX 0 O8 3 0.104178 0.500972 0.788854 11.00000 0.03616 0.01957 = 0.02166 -0.00094 0.00794 0.00198 AFIX 147 H8 2 0.039462 0.521470 0.866421 11.00000 -1.50000 AFIX 0 C7 1 0.176481 0.446295 0.841310 11.00000 0.02859 0.02065 = 0.02221 -0.00274 0.00512 -0.00006 O9 3 0.148584 0.429801 0.986987 11.00000 0.03605 0.01951 = 0.02324 -0.00085 0.00867 0.00317 C5 1 0.426297 0.388535 0.432666 11.00000 0.03007 0.02189 = 0.02082 0.00074 0.00678 0.00117 AFIX 43 H5 2 0.437328 0.403149 0.322870 11.00000 -1.20000 AFIX 0 C2 1 0.389645 0.345185 0.759116 11.00000 0.02244 0.01999 = 0.02128 -0.00035 0.00565 0.00097 C6 1 0.320486 0.425760 0.551892 11.00000 0.02492 0.02067 = 0.02368 0.00321 0.00433 0.00196 AFIX 43 H6 2 0.260798 0.466433 0.522966 11.00000 -1.20000 AFIX 0 C4 1 0.517432 0.328860 0.475341 11.00000 0.02919 0.02150 = 0.02359 -0.00290 0.00379 0.00161 C1 1 0.297180 0.405517 0.717200 11.00000 0.02260 0.02531 = 0.01979 -0.00023 0.00282 0.00027 C3 1 0.503090 0.306972 0.638845 11.00000 0.02994 0.02062 = 0.02246 -0.00023 0.00834 0.00195 AFIX 43 H3 2 0.570029 0.266517 0.667263 11.00000 -1.20000 AFIX 0 HKLF 4 REM 24dhba_a.res in P2(1)/n REM wR2 = 0.4185, GooF = S = 1.167, Restrained GooF = 1.167 for all data REM R1 = 0.1661 for 2013 Fo > 4sig(Fo) and 0.2006 for all 3114 data REM 104 parameters refined using 0 restraints END WGHT 0.1665 0.0886 REM Highest difference peak 0.358, deepest hole -0.260, 1-sigma level 0.098 Q1 1 0.1729 0.4215 0.9422 11.00000 0.05 0.31 Q2 1 -0.0170 0.5347 0.8996 11.00000 0.05 0.26 Q3 1 0.3408 0.4357 0.6045 11.00000 0.05 0.26 Q4 1 0.3803 0.4284 0.5155 11.00000 0.05 0.25 Q5 1 0.4839 0.3850 0.4929 11.00000 0.05 0.25 ; _shelx_res_checksum 48486 _shelx_hkl_file ; 2 22 0 18.35 20.66 3 28 0 39.71 21.94 -5 11 1 0.63 14.81 -4 25 1 4.31 22.21 1 12 0 208.41 18.72 1 13 0 736.65 50.33 2 19 0 0.82 7.52 2 20 0 -0.36 7.66 2 21 0 36.77 9.93 3 25 0 8.15 9.27 3 26 0 16.78 10.06 3 27 0 5.54 8.18 -5 8 1 1.10 6.50 -5 9 1 0.03 6.06 -5 10 1 -0.76 5.92 -4 21 1 0.27 10.06 -4 22 1 -1.17 10.44 -4 23 1 0.19 8.52 -4 24 1 -0.33 7.94 -3 31 1 0.52 12.82 -3 32 1 -0.67 10.72 -1 -36 0 0.16 12.66 -1 -35 0 0.09 12.86 -1 -34 0 4.59 13.04 -1 -33 0 0.72 12.64 -1 -32 0 1.15 12.41 -1 -31 0 21.25 13.80 -1 -30 0 1.46 12.18 -1 -29 0 -0.04 11.55 -1 -28 0 1.73 11.52 -1 -27 0 9.28 11.78 -1 -26 0 60.43 15.08 -1 -25 0 5.20 11.03 -1 -24 0 2.08 10.43 -1 -23 0 43.58 12.95 -1 -22 0 4.38 10.04 -1 -21 0 26.88 11.24 -1 -20 0 5.21 9.52 -1 -19 0 0.37 9.13 -1 -18 0 76.74 14.34 -1 -17 0 45.62 12.16 1 10 0 1056.60 67.82 1 11 0 592.15 41.11 2 17 0 26.83 9.59 2 18 0 25.97 9.07 3 24 0 19.61 9.93 4 27 0 10.26 9.48 -5 6 1 0.23 5.74 -5 7 1 0.28 6.08 -4 18 1 0.24 10.79 -4 19 1 2.36 10.23 -4 20 1 -0.92 9.79 -3 27 1 2.98 14.39 -3 28 1 -0.01 12.78 -3 29 1 -0.82 12.54 -3 30 1 -0.13 12.78 -2 35 1 -0.22 13.99 -1 -16 0 50.76 12.20 -1 -15 0 492.19 37.24 -1 -14 0 96.66 13.32 -1 -13 0 596.80 42.33 1 9 0 205.71 17.56 2 15 0 0.18 7.22 2 16 0 19.99 9.61 3 21 0 3.58 9.60 3 22 0 6.25 9.27 4 25 0 5.02 9.49 4 26 0 2.58 9.65 -5 4 1 0.14 5.80 -5 5 1 0.42 5.96 -4 15 1 1.77 9.59 -4 16 1 3.84 11.29 -4 17 1 7.99 10.95 -3 24 1 3.66 13.32 -3 25 1 0.48 11.74 -3 26 1 3.62 12.27 -2 31 1 2.61 14.12 -2 32 1 4.15 13.48 -2 33 1 0.69 12.83 -2 34 1 0.19 15.11 -2 -34 0 -0.46 10.42 -2 -33 0 -0.06 10.16 -2 -32 0 2.13 10.23 -2 -31 0 3.58 10.30 -2 -30 0 0.10 10.06 -2 -29 0 10.33 11.73 -2 -28 0 3.54 11.08 -2 -27 0 17.69 11.63 -1 -12 0 223.68 20.16 -1 -11 0 665.27 45.26 1 8 0 10.14 6.14 2 14 0 198.02 18.67 3 19 0 9.45 8.86 3 20 0 12.28 8.67 4 23 0 2.15 8.21 4 24 0 1.38 8.60 -5 3 1 -0.20 5.46 -4 13 1 7.25 9.00 -4 14 1 18.95 11.23 -3 22 1 14.32 11.78 -3 23 1 0.84 10.95 -2 28 1 23.65 14.85 -2 29 1 0.10 11.71 -2 30 1 -0.26 11.85 -1 34 1 16.93 14.51 -1 35 1 1.31 11.95 -1 36 1 1.11 12.28 -2 -26 0 46.77 13.30 -2 -25 0 152.47 19.36 -2 -24 0 22.50 11.31 -2 -23 0 20.42 9.66 -2 -22 0 8.96 9.80 -2 -21 0 44.42 11.58 -1 -10 0 1179.18 74.91 -1 -9 0 193.69 16.58 1 7 0 179.13 14.42 2 13 0 679.11 46.10 3 17 0 233.03 20.66 3 18 0 10.31 8.36 4 21 0 18.64 8.66 4 22 0 3.77 7.77 -5 2 1 0.10 5.10 -4 11 1 276.93 24.08 -4 12 1 125.32 16.14 -3 19 1 6.25 10.97 -3 20 1 6.85 10.12 -3 21 1 55.04 15.13 -2 26 1 14.46 11.81 -2 27 1 5.71 11.35 -1 32 1 13.74 12.19 -1 33 1 9.46 12.21 0 36 1 2.45 12.36 4 -28 -1 -0.25 9.28 4 -27 -1 -0.10 10.17 4 -26 -1 0.54 10.42 5 -21 -1 -0.48 8.77 5 -20 -1 -0.23 8.74 -2 -20 0 1.12 8.68 -2 -19 0 1.59 8.30 -2 -18 0 29.01 9.66 -1 -8 0 9.21 5.53 2 12 0 3.38 6.56 3 16 0 79.78 11.03 4 20 0 6.27 6.87 -5 1 1 1.94 4.90 -4 10 1 151.89 16.52 -3 17 1 1.20 9.86 -3 18 1 4.73 9.19 -2 24 1 235.42 25.47 -2 25 1 5.15 11.09 -1 29 1 0.76 10.51 -1 30 1 2.33 10.91 -1 31 1 3.91 12.95 0 34 1 1.93 10.55 0 35 1 1.13 10.56 3 -32 -1 0.55 9.65 3 -31 -1 -0.36 9.73 3 -30 -1 1.38 9.69 3 -29 -1 0.44 9.59 3 -28 -1 1.77 11.01 4 -25 -1 0.52 10.19 4 -24 -1 0.38 9.99 4 -23 -1 1.31 8.65 4 -22 -1 1.69 9.70 5 -19 -1 -0.19 8.44 5 -18 -1 -0.23 8.27 5 -17 -1 1.09 8.85 5 -16 -1 1.30 7.50 -3 -32 0 0.87 9.25 -3 -31 0 3.98 9.22 -3 -30 0 1.20 8.97 -3 -29 0 0.22 8.35 -3 -28 0 26.97 9.84 -2 -17 0 55.28 10.75 -2 -16 0 42.48 9.58 -1 -7 0 174.77 13.95 1 6 0 12.97 4.63 2 11 0 22.72 6.73 3 15 0 31.29 7.62 4 19 0 11.08 7.26 -4 9 1 1.67 7.14 -3 16 1 23.14 9.85 -2 22 1 24.94 11.46 -2 23 1 0.90 11.81 -1 27 1 101.27 17.01 -1 28 1 2.35 10.30 0 32 1 2.22 10.21 0 33 1 24.36 12.00 1 36 1 1.77 9.42 2 -35 -1 -0.56 10.32 2 -34 -1 0.56 9.75 2 -33 -1 -0.18 9.66 2 -32 -1 1.04 9.85 2 -31 -1 -0.82 11.10 3 -27 -1 1.24 10.93 3 -26 -1 1.77 9.32 3 -25 -1 0.39 9.23 3 -24 -1 3.14 10.58 4 -21 -1 1.35 9.32 4 -20 -1 1.15 9.07 4 -19 -1 13.51 9.76 4 -18 -1 15.23 9.54 5 -15 -1 0.82 7.77 5 -14 -1 1.47 7.63 -3 -27 0 0.66 8.16 -3 -26 0 22.66 9.31 -3 -25 0 1.86 8.84 -3 -24 0 7.10 7.85 -2 -15 0 4.17 8.03 2 10 0 215.19 17.18 3 14 0 72.03 9.68 4 18 0 30.20 7.52 5 20 0 0.54 5.57 -4 8 1 52.89 9.38 -3 14 1 911.44 62.34 -3 15 1 156.04 18.49 -2 20 1 20.70 10.46 -2 21 1 75.56 14.39 -1 25 1 146.08 19.41 -1 26 1 46.81 13.18 0 30 1 59.55 14.02 0 31 1 7.34 11.79 1 33 1 11.37 10.99 1 34 1 28.17 11.10 1 35 1 7.57 11.17 1 -36 -1 1.62 9.11 1 -35 -1 -0.22 9.12 2 -30 -1 0.01 9.21 2 -29 -1 0.59 9.25 2 -28 -1 12.63 10.23 2 -27 -1 2.57 9.36 3 -23 -1 0.10 10.17 3 -22 -1 24.53 10.21 3 -21 -1 68.51 13.90 4 -17 -1 20.99 9.53 4 -16 -1 2.58 7.77 5 -13 -1 0.32 6.93 5 -12 -1 4.32 6.95 -3 -23 0 14.40 8.04 -3 -22 0 3.71 7.99 -2 -14 0 269.24 22.17 -2 -13 0 698.57 46.88 -1 -6 0 15.87 4.73 4 17 0 9.85 6.00 5 19 0 6.23 5.22 -4 7 1 1.82 6.29 -3 13 1 280.04 24.77 -2 19 1 80.87 14.14 -1 23 1 11.99 11.39 -1 24 1 10.30 9.96 0 28 1 17.72 10.59 0 29 1 4.32 11.44 1 31 1 6.32 10.31 1 32 1 13.38 9.65 1 -34 -1 1.62 10.63 1 -33 -1 3.42 9.39 2 -26 -1 6.22 9.50 2 -25 -1 2.98 9.24 2 -24 -1 158.79 19.43 3 -20 -1 7.24 9.83 3 -19 -1 3.38 7.96 4 -15 -1 5.75 7.65 4 -14 -1 13.28 7.84 5 -11 -1 25.21 7.70 -3 -21 0 4.99 6.90 -3 -20 0 9.59 7.59 -2 -12 0 2.36 6.31 1 5 0 292.06 19.72 2 9 0 67.81 8.13 3 13 0 34.30 6.95 4 16 0 7.90 5.71 5 18 0 9.53 5.15 -5 -1 1 0.71 3.65 -4 6 1 5.62 6.23 -3 12 1 18.83 8.70 -2 17 1 700.21 50.82 -2 18 1 142.29 18.47 -1 22 1 442.89 36.53 0 26 1 7.28 9.72 0 27 1 3.29 9.54 1 30 1 14.36 9.62 2 33 1 3.77 7.78 2 34 1 0.23 8.77 0 -36 -1 0.65 8.28 0 -35 -1 0.35 8.25 0 -34 -1 2.48 8.70 2 -23 -1 4.05 10.40 2 -22 -1 17.19 10.01 2 -21 -1 71.29 14.17 3 -18 -1 1.44 8.77 3 -17 -1 2.82 7.51 4 -13 -1 15.14 8.35 5 -10 -1 5.03 6.64 5 -9 -1 34.45 7.74 6 -6 -1 7.69 5.15 -4 -27 0 0.52 6.54 -3 -19 0 3.19 6.88 -3 -18 0 35.35 8.48 3 12 0 20.03 5.99 4 15 0 14.94 5.40 -4 5 1 1.53 4.90 -3 11 1 153.78 16.43 -2 16 1 139.68 16.94 -1 21 1 24.62 10.76 0 25 1 110.07 16.29 1 28 1 6.25 8.71 1 29 1 3.46 9.83 2 31 1 14.94 9.36 2 32 1 2.29 8.65 0 -33 -1 2.92 10.08 0 -32 -1 3.95 8.81 0 -31 -1 4.07 8.89 2 -20 -1 0.89 8.42 2 -19 -1 59.80 13.15 3 -16 -1 15.84 9.36 3 -15 -1 184.37 19.32 4 -12 -1 156.66 15.89 4 -11 -1 199.94 18.13 -4 -26 0 2.26 5.83 -4 -25 0 4.94 6.34 -3 -17 0 215.21 18.47 -2 -11 0 10.61 6.35 -1 -5 0 339.44 22.41 2 8 0 60.90 7.10 5 17 0 1.41 4.26 -3 10 1 1.99 7.39 -2 15 1 82.73 12.85 -1 19 1 69.65 13.95 -1 20 1 174.28 19.79 0 23 1 46.88 11.85 0 24 1 40.20 12.64 1 27 1 1.69 8.10 2 30 1 2.53 7.31 -4 27 2 -0.28 7.24 -4 28 2 0.28 8.71 -3 31 2 -0.39 8.98 -3 32 2 -0.13 7.77 -1 -36 -1 0.34 7.16 -1 -35 -1 2.28 7.60 -1 -34 -1 5.67 8.96 0 -30 -1 93.44 15.71 0 -29 -1 1.87 8.71 0 -28 -1 21.12 9.95 2 -18 -1 132.14 16.74 3 -14 -1 943.96 63.56 4 -10 -1 80.80 11.03 5 -7 -1 34.49 6.83 6 -5 -1 2.25 4.13 -4 -24 0 6.67 6.08 -4 -23 0 19.68 6.70 -3 -16 0 47.99 8.42 -2 -10 0 228.94 17.66 3 11 0 45.26 6.72 4 14 0 70.68 8.16 5 16 0 3.53 3.81 -5 -2 1 0.63 2.55 -4 4 1 26.67 5.93 -2 14 1 115.59 14.44 -1 18 1 48.82 11.35 0 22 1 153.68 18.31 1 25 1 20.03 10.07 1 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34 -3 2.55 3.29 1 35 -3 2.57 3.58 -2 -20 11 11.36 3.52 -2 -15 12 2.65 3.15 -2 -14 12 3.52 2.84 -2 -7 13 47.32 5.26 -1 -32 2 24.94 5.12 -1 -27 3 15.73 5.49 -1 -26 3 16.11 5.68 -1 -21 4 63.16 9.19 -1 -9 6 265.88 21.31 -1 -2 7 729.69 47.17 0 -33 -6 0.95 2.03 0 -23 -4 38.05 5.21 0 -18 -3 505.88 33.20 0 7 1 386.39 24.79 0 22 3 51.25 6.60 0 23 3 104.70 9.65 0 31 4 15.06 3.49 0 32 4 4.47 2.83 1 -12 -10 52.19 4.15 1 -1 -8 5.81 3.80 1 6 -7 315.21 23.45 1 12 -6 377.67 27.93 1 13 -6 66.56 10.27 1 19 -5 137.32 13.84 1 20 -5 20.12 6.66 1 27 -4 47.55 7.39 1 28 -4 2.37 4.40 1 29 -4 8.54 5.15 -1 -34 2 0.29 3.92 -1 -33 2 1.21 3.40 -1 -28 3 1.80 4.46 -1 -22 4 11.16 6.07 -1 -3 7 474.63 32.38 -1 5 8 27.27 4.21 0 -29 -5 0.82 2.72 0 -24 -4 2.51 3.57 0 -13 -2 131.81 10.91 0 15 2 379.80 25.91 0 24 3 33.49 5.47 0 33 4 0.37 2.44 0 34 4 1.24 2.43 1 -17 -11 7.04 0.86 1 -6 -9 64.51 6.10 1 0 -8 2.78 4.19 1 7 -7 50.49 8.85 1 14 -6 28.04 7.39 1 21 -5 3.13 5.33 1 22 -5 58.95 8.62 1 30 -4 2.83 4.09 1 31 -4 10.46 4.34 1 32 -4 13.30 4.72 -1 -35 2 34.38 5.07 -1 -30 3 1.23 3.87 -1 -29 3 0.61 4.05 -1 -24 4 143.34 13.61 -1 -23 4 9.13 5.78 -1 -11 6 8.75 6.38 -1 -4 7 5.28 5.98 -1 4 8 42.23 5.22 0 -30 -5 9.72 3.09 0 -25 -4 23.25 4.51 0 -19 -3 71.90 8.26 0 -7 -1 407.21 25.98 0 16 2 252.16 18.61 0 25 3 11.84 4.53 0 35 4 2.29 2.36 1 1 -8 29.02 5.74 1 8 -7 358.12 26.09 1 15 -6 138.42 13.76 1 16 -6 118.79 12.56 1 23 -5 25.33 6.49 1 24 -5 62.84 8.66 1 25 -5 137.73 12.94 1 33 -4 0.65 3.32 1 34 -4 19.29 4.29 1 35 -4 8.56 3.41 -1 -36 2 1.07 2.82 -1 -31 3 6.13 4.00 -1 -25 4 57.53 8.21 -1 -12 6 381.33 27.91 -1 -5 7 75.77 9.30 0 -31 -5 11.73 3.01 0 -26 -4 46.72 5.56 0 -20 -3 107.37 9.79 0 -14 -2 223.38 16.41 0 8 1 508.38 32.34 0 17 2 407.36 27.66 0 26 3 50.59 6.32 0 27 3 41.63 5.90 1 -11 -10 11.09 2.15 1 -5 -9 2.99 2.94 1 2 -8 22.81 5.59 1 9 -7 258.09 20.31 1 10 -7 29.19 7.39 1 17 -6 53.73 8.53 1 18 -6 4.99 5.51 1 26 -5 29.91 6.23 1 27 -5 9.64 4.71 1 28 -5 1.05 3.99 -1 -33 3 12.73 3.92 -1 -32 3 5.58 4.30 -1 -27 4 35.58 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1.94 1 -1 -13 4.88 2.18 1 0 -13 0.55 2.03 1 1 -13 4.24 2.10 -1 -2 11 0.71 2.65 -1 -1 11 21.52 3.91 -1 0 11 39.43 4.82 -1 13 10 10.50 1.30 0 -36 1 1.05 2.35 0 -35 1 5.52 3.11 0 -34 1 5.34 3.33 0 -33 1 28.33 4.83 0 -32 1 3.95 3.66 0 -31 1 2.63 3.76 0 -30 1 62.34 7.35 0 -29 1 5.79 4.31 0 -28 1 12.97 4.83 0 -27 1 11.16 4.82 0 -26 1 6.10 4.27 0 -25 1 69.35 8.21 0 -24 1 23.73 5.69 0 -23 1 32.25 6.41 0 -22 1 136.08 12.57 0 -21 1 38.64 7.08 0 -20 1 146.90 13.38 0 -19 1 21.96 6.04 0 -18 1 2.30 5.08 0 -17 1 184.65 15.84 0 11 -1 339.46 25.17 0 12 -1 194.75 16.36 0 20 -2 1052.07 67.20 0 21 -2 86.59 11.81 0 22 -2 321.27 24.03 0 27 -3 39.82 6.77 0 28 -3 7.33 4.19 0 29 -3 6.51 3.97 0 30 -3 24.69 5.23 0 34 -4 31.21 4.58 0 35 -4 1.51 2.48 1 -7 -13 12.85 2.08 1 -6 -13 6.57 1.86 1 -5 -13 5.72 1.81 1 -4 -13 3.05 1.78 -1 -16 12 -0.01 2.10 -1 -15 12 0.33 2.12 -1 -14 12 1.49 2.23 -1 -13 12 4.84 2.47 -1 -12 12 5.69 2.59 -1 -11 12 5.72 2.89 -1 1 11 19.81 3.39 -1 2 11 1.46 2.42 -1 3 11 25.11 3.57 -1 23 9 22.02 1.86 0 -16 1 80.37 9.67 0 -15 1 192.75 16.04 0 -14 1 108.29 11.55 0 -13 1 478.81 32.91 0 10 -1 1208.65 75.42 0 19 -2 119.56 13.10 0 26 -3 14.52 5.14 0 31 -4 3.52 3.30 0 32 -4 2.15 3.04 0 33 -4 0.15 2.75 1 -9 -13 7.66 1.68 1 -8 -13 1.35 1.37 -1 -10 12 4.42 2.84 -1 -9 12 1.90 2.63 -1 -8 12 2.65 2.29 -1 -7 12 0.23 2.36 -1 -6 12 0.80 2.37 -1 4 11 3.13 2.22 -1 5 11 2.85 2.19 -1 14 10 7.94 1.13 -1 29 8 10.11 1.75 0 -36 2 0.99 2.24 0 -35 2 4.35 2.65 0 -34 2 7.03 3.07 0 -33 2 41.15 5.41 0 -32 2 85.43 8.23 0 -31 2 1.50 3.36 0 -30 2 2.05 3.35 0 -29 2 21.71 4.86 0 -28 2 127.21 11.37 0 -27 2 81.49 8.83 0 -26 2 1.68 4.73 0 -12 1 202.88 16.81 0 -11 1 329.53 24.32 0 9 -1 937.35 59.19 0 16 -2 309.84 23.58 0 17 -2 339.38 25.22 0 22 -3 19.61 5.86 0 23 -3 117.92 11.61 0 24 -3 22.54 5.94 0 28 -4 38.14 5.96 0 29 -4 11.32 4.12 0 30 -4 20.95 4.51 0 33 -5 1.82 2.67 0 34 -5 15.58 3.43 -1 -5 12 2.64 2.41 -1 -4 12 0.80 2.27 -1 -3 12 1.91 2.24 -1 6 11 5.61 2.18 -1 28 8 9.03 1.66 0 -25 2 113.81 10.98 0 -24 2 24.69 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2 10.60 4.34 1 -35 3 0.12 3.29 1 -34 2 -0.06 3.41 1 -33 1 4.36 3.78 1 -32 0 0.36 3.44 1 -31 -1 5.28 3.69 1 -30 -2 2.31 3.19 1 -29 -3 0.62 3.56 1 -28 -4 3.65 3.33 1 -27 -5 5.27 2.99 1 -25 -8 1.55 1.69 -1 23 4 11.98 3.51 -1 24 3 6.43 4.07 -1 25 2 26.55 5.43 -1 26 0 79.69 9.00 -1 27 -1 0.63 4.17 -1 28 -3 75.61 8.81 -1 29 -5 10.21 4.81 -1 29 -4 13.00 4.96 -1 30 -7 0.38 3.54 -1 30 -6 11.54 4.53 0 -13 12 8.37 3.59 0 -12 11 6.56 4.27 0 -10 10 1.76 4.49 0 -9 9 3.25 4.17 0 -8 8 121.71 11.28 0 -7 7 284.48 21.07 0 4 -6 291.52 20.74 0 5 -8 87.84 9.04 0 6 -11 12.51 4.44 1 -34 3 1.91 3.59 1 -33 2 5.60 3.91 1 -32 1 0.19 3.66 1 -31 0 26.33 5.19 1 -30 -1 11.47 4.05 1 -29 -2 7.99 3.62 1 -28 -3 0.92 3.36 1 -26 -6 2.06 2.54 -1 22 5 52.51 5.31 -1 24 2 153.75 12.68 -1 25 1 144.75 12.31 -1 26 -1 5.55 4.55 -1 27 -3 21.25 5.75 -1 27 -2 12.08 5.10 -1 28 -5 40.17 6.70 -1 28 -4 10.50 4.86 -1 29 -7 2.05 3.83 -1 29 -6 3.70 4.18 0 -12 12 2.60 3.30 0 -11 11 17.92 4.99 0 -9 10 5.13 4.65 0 -8 9 10.57 5.18 0 -7 8 3.75 4.51 0 -6 7 74.90 8.87 0 -5 6 371.03 25.62 0 -4 5 10.19 4.93 0 2 -3 549.58 34.60 0 3 -5 488.76 32.02 0 4 -7 360.25 24.91 0 5 -10 34.99 5.85 0 5 -9 3.35 5.35 0 6 -13 0.10 2.93 0 6 -12 1.06 3.34 1 -34 4 0.02 3.47 1 -33 3 14.92 4.61 1 -33 4 0.24 3.64 1 -32 2 3.38 4.04 1 -32 3 46.48 6.70 1 -31 1 6.96 4.26 1 -31 2 0.97 4.88 1 -30 0 8.03 4.29 1 -29 -1 1.08 3.58 1 -28 -2 21.59 4.98 1 -27 -4 38.35 5.01 1 -27 -3 3.29 3.58 1 -26 -5 55.80 5.77 1 -25 -7 6.94 2.25 1 -24 -9 7.68 1.60 -1 21 6 9.34 2.61 -1 23 3 13.60 4.41 -1 25 0 9.14 4.80 -1 26 -2 55.64 7.70 -1 27 -5 1.74 4.55 -1 27 -4 0.79 4.55 -1 28 -8 3.39 3.84 -1 28 -7 1.81 4.00 -1 28 -6 4.47 4.38 0 -11 12 17.33 4.24 0 -10 11 17.93 4.99 0 -3 4 29.89 5.57 0 3 -6 126.44 11.07 0 4 -9 94.29 9.29 0 4 -8 1.79 4.49 0 5 -13 0.25 2.55 0 5 -12 0.73 3.31 0 5 -11 0.09 3.69 1 -33 5 0.81 3.60 1 -32 4 -0.01 3.76 1 -31 3 2.35 4.21 1 -30 1 27.53 5.99 1 -30 2 172.69 14.37 1 -29 0 1.54 3.88 1 -29 1 1.80 4.81 1 -28 -1 9.47 4.25 1 -27 -2 40.90 6.28 1 -26 -4 10.90 3.95 1 -25 -6 35.03 4.29 1 -24 -8 14.99 2.25 -1 20 7 8.59 2.05 -1 22 4 10.64 3.52 -1 23 2 143.64 12.11 -1 24 1 11.68 5.15 -1 25 -2 9.45 5.06 -1 25 -1 3.85 4.65 -1 26 -5 6.07 4.86 -1 26 -4 15.19 5.45 -1 26 -3 12.95 5.93 -1 27 -8 0.35 3.73 -1 27 -7 1.71 4.03 -1 27 -6 45.56 6.97 0 -10 12 10.12 3.82 0 -9 11 12.65 4.79 0 -8 10 67.52 8.00 0 -7 9 11.31 5.41 0 -6 8 68.22 8.10 0 -5 7 1056.20 66.11 0 -4 6 243.26 18.09 0 -2 3 511.55 32.41 0 1 -2 938.23 56.74 0 2 -4 740.01 46.27 0 3 -7 147.13 12.38 0 4 -13 2.69 2.98 0 4 -12 13.58 3.94 0 4 -11 15.97 4.41 0 4 -10 2.54 3.96 1 -32 5 3.17 3.89 1 -31 4 4.85 4.22 1 -30 3 10.60 4.73 1 -29 2 31.05 6.34 1 -28 0 4.73 4.23 1 -28 1 9.86 5.27 1 -27 -1 58.90 7.27 1 -26 -3 41.32 5.92 1 -25 -5 99.24 8.22 1 -24 -7 17.20 2.74 -1 21 5 12.41 3.16 -1 22 3 4.71 3.54 -1 23 1 9.63 5.49 -1 24 -1 36.02 6.41 -1 25 -4 3.08 4.82 -1 25 -3 31.47 6.45 -1 26 -8 1.01 3.91 -1 26 -7 7.04 4.46 -1 26 -6 1.74 4.34 0 -9 12 8.32 3.65 0 -8 11 86.42 8.72 0 -7 10 3.84 3.95 0 -5 8 185.60 14.96 0 -3 5 471.79 30.94 0 2 -5 177.53 13.53 0 3 -13 0.30 2.70 0 3 -12 8.57 3.59 0 3 -11 25.28 4.79 0 3 -10 13.98 4.44 0 3 -9 3.04 3.57 0 3 -8 89.34 8.99 1 -31 5 5.03 4.13 1 -31 6 5.06 4.04 1 -30 4 1.63 4.20 1 -30 5 25.51 5.52 1 -29 3 6.64 4.76 1 -28 2 9.07 4.81 1 -27 0 21.40 5.43 1 -26 -2 91.92 9.07 1 -26 -1 58.28 7.86 1 -25 -4 74.80 7.43 1 -24 -6 3.25 2.46 -1 16 12 1.09 1.12 -1 23 0 27.14 5.75 -1 24 -4 9.17 5.18 -1 24 -3 4.23 4.91 -1 24 -2 25.22 6.18 -1 25 -9 53.85 6.96 -1 25 -8 16.03 4.83 -1 25 -7 -0.19 4.02 -1 25 -6 6.71 4.65 -1 25 -5 5.25 4.65 0 -8 12 4.22 3.30 0 -4 7 363.63 25.13 0 -2 4 684.75 43.01 0 -1 2 928.31 56.16 0 2 -7 37.05 5.83 0 2 -6 30.05 5.38 1 -30 6 7.43 4.28 1 -29 4 15.25 5.08 1 -29 5 9.93 4.65 1 -28 3 81.84 9.22 1 -28 4 2.34 4.39 1 -27 1 17.94 5.79 1 -27 2 8.07 4.75 1 -26 0 84.37 9.08 1 -25 -3 15.86 4.22 1 -25 -2 19.87 5.34 1 -24 -5 38.53 4.70 -1 20 6 11.49 2.62 -1 21 4 16.39 3.69 -1 22 1 242.13 18.23 -1 22 2 2.67 4.12 -1 23 -2 101.14 10.56 -1 23 -1 50.56 7.42 -1 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11.30 1 -18 1 119.46 11.72 1 -18 2 359.34 26.05 1 -17 8 6.93 4.81 1 -17 9 24.24 5.33 -2 31 -5 0.97 2.82 -2 31 -4 1.37 2.99 -2 32 -2 0.79 2.83 -2 32 -1 2.48 2.96 -2 33 2 13.80 3.35 -2 33 3 0.38 2.46 -2 33 4 16.21 3.04 -1 13 -10 29.27 4.96 -1 14 -8 17.72 5.04 -1 15 -5 156.89 14.30 -1 16 -3 62.64 8.84 -1 17 1 29.00 6.43 0 -5 -12 1.70 2.12 0 -4 -10 6.36 3.11 0 -2 -6 20.92 4.34 0 1 5 230.39 16.12 0 1 6 34.28 5.25 0 1 7 89.43 8.19 0 1 10 5.23 3.00 0 1 11 16.28 3.33 0 1 12 1.22 2.49 0 1 13 2.94 2.22 1 -19 -4 3.31 3.04 1 -18 -1 7.14 4.46 1 -17 3 262.46 20.59 1 -17 4 16.57 6.13 1 -17 7 14.29 5.72 1 -17 10 4.15 3.67 1 -17 11 0.29 2.53 -2 30 -5 0.74 2.90 -2 31 -3 0.50 3.02 -2 31 -2 6.63 3.37 -2 32 0 2.21 3.29 -2 32 1 16.99 3.60 -2 32 2 7.88 3.22 -1 11 -12 -0.12 2.26 -1 12 -11 3.65 3.37 -1 12 -10 7.43 4.04 -1 13 -9 5.17 3.98 -1 14 -7 26.17 6.15 -1 14 -6 45.20 7.45 -1 15 -4 166.43 14.93 -1 17 3 129.62 10.67 0 -6 -13 0.76 1.62 0 -3 -8 91.41 8.16 0 -1 -3 597.21 36.87 1 -18 -2 462.36 30.73 1 -17 1 186.30 15.71 1 -17 2 8.48 5.65 1 -16 7 57.45 7.82 1 -16 8 1.91 4.15 1 -16 9 0.18 3.58 1 -16 10 0.31 3.19 1 -16 11 0.61 2.62 -2 29 -6 3.63 3.03 -2 29 -5 3.67 3.25 -2 30 -4 1.16 3.07 -2 30 -3 44.77 5.86 -2 31 -1 7.89 3.42 -2 31 0 2.60 3.06 -2 32 3 4.19 2.66 -2 32 4 2.82 2.34 -1 11 -11 4.96 2.95 -1 12 -9 18.42 5.15 -1 13 -8 4.48 4.92 -1 13 -7 87.07 10.05 -1 14 -5 113.75 11.87 -1 15 -3 4.57 5.62 -1 16 0 63.65 8.99 -1 17 4 83.73 7.51 0 -5 -11 0.36 2.29 0 -4 -9 79.44 7.13 0 1 4 583.54 36.54 0 2 10 15.11 3.42 0 2 11 4.26 2.90 0 2 12 10.71 2.81 0 2 13 0.48 1.98 1 -20 -7 20.48 2.52 1 -19 -5 67.46 6.09 1 -17 0 38.85 7.11 1 -16 3 52.23 8.26 1 -15 9 4.88 3.86 1 -15 10 42.35 5.66 1 -15 11 0.81 2.66 -2 28 -6 2.33 2.93 -2 29 -4 1.03 3.30 -2 30 -2 3.90 3.42 -2 30 -1 1.04 3.63 -2 31 1 4.87 2.88 -2 31 2 1.58 2.86 -2 32 5 13.23 2.79 -1 10 -12 12.40 3.01 -1 11 -10 1.38 3.08 -1 12 -8 22.08 5.84 -1 14 -4 68.25 9.35 -1 15 -2 1.24 5.38 -1 16 1 136.22 12.31 -1 18 11 1.16 0.36 0 -6 -12 18.08 2.82 0 -3 -7 194.78 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176.90 15.80 0 8 9 25.09 6.92 0 9 10 2.93 5.66 0 10 12 20.82 6.30 1 8 -13 2.58 3.11 1 11 -11 99.14 8.02 1 20 -4 12.24 4.21 1 21 -3 44.91 6.50 1 22 -2 9.97 4.92 1 23 -1 15.20 5.66 1 24 0 9.93 5.73 1 25 1 13.02 6.30 1 26 2 54.34 9.22 1 27 3 18.31 7.22 1 28 4 7.47 5.43 1 29 6 2.48 5.89 1 30 7 0.89 5.38 -1 -33 -5 0.44 5.21 -1 -32 -4 0.30 5.40 -1 -31 -3 2.64 5.25 -1 -30 -3 2.72 4.92 -1 -29 -2 58.00 10.01 -1 -28 -1 7.26 5.80 -1 -27 0 15.31 6.09 -1 -16 12 0.89 1.78 0 -15 -12 0.06 4.91 0 -14 -11 0.84 5.28 0 -12 -10 81.44 10.80 0 -11 -9 19.81 7.13 0 -8 -7 74.00 10.31 0 -7 -6 155.62 14.85 0 2 2 79.42 7.15 0 6 7 79.54 11.21 0 7 8 6.88 6.31 0 8 10 76.18 9.91 0 9 11 26.08 6.99 0 9 12 10.81 5.64 1 10 -12 7.14 3.11 1 25 2 21.81 7.43 1 26 3 24.51 7.52 1 27 4 2.54 6.10 1 28 5 43.77 8.16 1 28 6 4.21 6.11 1 29 7 0.38 5.45 -1 -32 -5 11.15 6.05 -1 -31 -4 2.45 5.60 -1 -29 -3 11.76 6.52 -1 -28 -2 29.49 7.76 -1 -27 -1 23.04 6.83 -1 -26 0 54.46 8.47 -1 -25 1 103.32 11.04 -1 -24 2 144.20 13.30 -1 -23 3 15.64 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12.64 11.47 0 24 -3 17.81 11.44 0 32 -4 10.68 12.59 0 33 -4 0.73 12.86 1 -31 1 9.18 11.33 1 -18 -1 33.27 9.44 1 -11 -2 306.30 20.75 1 20 -6 8.11 10.75 1 28 -7 6.60 12.28 2 -34 -2 0.47 11.03 2 -28 -3 4.12 9.64 2 8 -8 92.43 11.84 2 16 -9 21.57 11.17 3 -24 -7 4.64 7.98 3 5 -11 5.42 8.92 -2 -19 10 7.16 11.26 -2 -12 9 28.97 10.54 -2 -5 8 16.17 8.35 -2 2 7 122.97 10.52 -2 26 4 20.44 9.78 -1 -24 7 4.47 11.13 -1 -17 6 15.24 10.77 -1 -10 5 67.58 10.21 -1 -3 4 723.04 44.55 -1 21 1 41.70 11.39 -1 29 0 7.89 11.35 -1 30 0 12.14 11.52 0 16 -2 299.79 23.35 0 25 -3 15.89 11.55 0 34 -4 2.73 12.25 1 -32 1 6.53 11.26 1 -25 0 10.13 10.37 1 4 -4 223.57 17.14 1 12 -5 74.21 11.23 1 21 -6 21.12 11.81 1 29 -7 5.32 12.73 1 30 -7 3.57 12.18 2 17 -9 20.46 11.21 3 -10 -9 17.85 4.14 3 6 -11 7.68 8.95 -3 -7 12 20.17 9.47 -3 0 11 0.16 7.12 -3 24 8 -0.21 6.86 -2 -20 10 0.43 10.85 -2 -13 9 4.12 9.99 -2 -6 8 23.22 8.67 -2 18 5 11.79 6.92 -2 27 4 9.87 9.33 -1 -25 7 4.66 11.75 -1 -18 6 19.22 11.24 -1 -11 5 35.88 9.59 -1 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202.62 16.31 -1 23 1 19.96 10.99 -1 33 0 6.83 11.21 -1 34 0 12.92 11.19 0 9 -1 931.54 57.60 0 18 -2 39.40 12.31 0 28 -3 10.10 11.83 1 -35 1 3.94 10.63 1 -20 -1 188.31 16.68 1 -12 -2 386.17 25.45 1 5 -4 537.90 34.37 1 14 -5 59.76 11.71 1 24 -6 22.17 11.81 1 25 -6 75.73 13.97 2 -31 -3 4.99 9.33 2 -23 -4 25.46 8.98 2 11 -8 32.26 10.07 2 21 -9 19.88 11.07 3 -26 -7 3.16 7.22 3 -1 -10 10.50 6.72 3 8 -11 3.81 8.76 -3 -10 12 2.54 8.91 -3 -2 11 5.49 7.15 -2 -23 10 1.86 10.61 -2 -16 9 22.35 10.42 -2 -8 8 107.95 12.35 -2 30 4 7.67 9.38 -1 -28 7 8.31 11.01 -1 -21 6 16.92 10.54 -1 -13 5 63.52 11.16 -1 14 2 392.77 26.34 -1 24 1 82.53 12.75 -1 35 0 4.49 10.80 0 -32 4 11.92 11.21 0 19 -2 219.41 21.04 0 30 -3 21.84 12.03 1 -36 1 0.51 10.95 1 -28 0 8.60 10.45 1 15 -5 173.04 16.82 1 26 -6 8.07 11.47 2 -24 -4 47.72 9.56 2 2 -7 112.99 11.45 2 12 -8 36.72 10.25 2 22 -9 18.71 11.07 2 23 -9 8.81 10.61 3 -18 -8 24.18 5.86 3 0 -10 4.07 6.60 3 9 -11 1.46 8.66 3 10 -11 0.41 8.48 -3 -3 11 4.43 7.26 -2 -17 9 19.71 10.49 -2 20 5 15.90 7.75 -2 31 4 17.58 9.52 -1 -30 7 3.56 11.04 -1 -29 7 0.18 10.57 -1 -22 6 17.44 11.29 -1 25 1 123.63 14.60 -1 36 0 10.38 11.22 0 -34 4 1.46 10.69 0 -33 4 2.67 10.64 0 -26 3 30.53 10.97 0 20 -2 1251.07 78.37 0 31 -3 19.03 12.24 0 32 -3 17.45 11.54 1 -29 0 15.30 10.52 1 -21 -1 59.61 11.61 1 16 -5 201.11 18.84 1 27 -6 21.44 11.38 1 28 -6 20.99 11.58 2 -32 -3 10.12 9.30 2 3 -7 90.24 10.28 2 13 -8 23.24 9.95 2 24 -9 5.90 10.38 2 25 -9 12.74 10.44 3 -27 -7 2.81 6.84 3 11 -11 1.96 8.48 -3 6 10 12.35 4.85 -2 -18 9 11.53 10.55 -2 -9 8 69.24 11.16 -2 32 4 3.93 9.15 -1 -31 7 3.65 10.49 -1 -23 6 13.06 10.79 -1 -14 5 47.64 11.21 -1 -5 4 516.11 33.26 -1 15 2 122.80 13.43 -1 26 1 78.02 13.05 0 -35 4 2.47 10.67 0 -27 3 16.71 11.17 0 10 -1 1340.08 81.77 0 33 -3 5.70 10.97 0 34 -3 4.35 11.09 1 -30 0 8.72 10.33 1 -22 -1 189.99 17.06 1 -13 -2 242.89 18.04 1 17 -5 74.27 13.73 1 29 -6 24.90 11.43 1 30 -6 6.06 10.74 2 -33 -3 0.28 8.91 2 -25 -4 29.33 8.98 2 -16 -5 30.45 6.77 2 14 -8 14.87 9.69 2 26 -9 0.96 9.91 3 -9 -9 12.41 1.77 3 1 -10 6.31 6.68 3 12 -11 1.99 8.58 -3 -4 11 11.45 7.58 -3 16 9 15.95 2.23 -2 -19 9 92.06 13.04 -2 -10 8 42.00 10.19 -2 21 5 127.11 12.03 -2 33 4 5.24 9.14 -1 -24 6 17.14 11.22 -1 -15 5 204.96 18.44 -1 27 1 126.18 14.89 -1 28 1 37.11 11.36 0 -28 3 11.59 11.35 0 11 -1 293.63 23.07 0 22 -2 191.91 18.82 0 23 -2 29.00 11.99 0 35 -3 24.05 11.82 0 36 -3 3.20 10.63 1 -31 0 18.66 10.49 1 -23 -1 47.29 11.32 1 7 -4 352.34 24.54 1 18 -5 151.26 16.01 1 19 -5 57.69 12.38 1 31 -6 2.96 10.35 1 32 -6 0.76 10.29 2 -34 -3 6.90 8.91 2 4 -7 35.86 8.40 2 15 -8 14.97 9.62 2 16 -8 6.88 9.63 3 2 -10 4.67 6.81 3 13 -11 1.46 8.34 -3 -5 11 6.33 7.53 -3 5 10 7.29 5.02 -2 -21 9 18.27 10.25 -2 -20 9 5.39 10.25 -2 -11 8 43.94 10.31 -2 -1 7 281.90 19.66 -2 22 5 37.31 8.63 -1 -25 6 74.04 13.07 -1 -16 5 188.58 18.07 -1 -6 4 115.14 12.63 -1 16 2 418.23 29.58 -1 29 1 17.24 10.28 0 24 -2 51.49 12.57 1 -33 0 14.49 10.05 1 -32 0 14.94 10.33 1 -14 -2 375.70 25.46 1 20 -5 17.15 11.00 2 -26 -4 30.34 9.00 2 5 -7 43.06 8.69 2 17 -8 17.79 9.84 3 -19 -8 43.58 6.31 3 14 -11 2.99 8.50 3 15 -11 8.51 8.42 -3 -6 11 5.54 7.63 -2 -22 9 12.58 9.88 -2 -12 8 43.58 10.39 -1 -27 6 28.66 11.60 -1 -26 6 8.62 10.79 -1 -17 5 83.99 13.94 -1 -7 4 358.39 25.06 -1 17 2 2064.05 124.60 -1 30 1 19.78 10.37 -1 31 1 9.85 9.94 0 -31 3 13.75 11.04 0 -30 3 12.01 10.92 0 -21 2 91.09 16.15 0 12 -1 235.91 19.39 0 25 -2 126.55 15.21 0 26 -2 16.76 11.62 1 -34 0 6.42 9.50 1 8 -4 306.41 22.48 1 21 -5 23.30 10.94 1 22 -5 39.51 11.56 2 -27 -4 6.81 8.18 2 -17 -5 26.94 6.71 2 18 -8 12.16 10.18 2 19 -8 79.47 12.37 3 3 -10 16.69 7.18 3 16 -11 8.44 8.56 -3 -7 11 9.56 7.78 -3 4 10 3.85 5.24 -2 -23 9 9.31 9.56 -2 -13 8 19.92 9.80 -2 -2 7 101.21 11.23 -2 23 5 13.51 8.10 -1 -28 6 19.22 10.92 -1 -18 5 166.69 17.21 -1 32 1 29.93 10.47 -1 33 1 17.16 10.03 0 -32 3 14.32 10.60 0 -22 2 185.88 18.40 0 13 -1 471.92 32.03 0 27 -2 54.60 12.64 0 28 -2 100.05 14.65 1 -35 0 6.64 9.26 1 -25 -1 83.16 12.56 1 -15 -2 71.64 11.69 1 9 -4 125.65 13.39 1 23 -5 27.69 11.46 1 24 -5 34.15 11.83 2 -28 -4 6.31 8.12 2 6 -7 8.92 8.00 2 20 -8 19.56 10.35 2 21 -8 21.11 10.38 3 4 -10 3.44 7.03 -3 -9 11 2.55 7.73 -3 -8 11 3.62 7.71 -3 3 10 16.87 5.86 -2 -25 9 9.62 9.36 -2 -24 9 6.38 9.51 -2 -14 8 21.13 9.75 -2 -3 7 101.49 11.12 -2 24 5 71.46 9.83 -2 25 5 13.27 8.09 -1 -30 6 3.29 9.92 -1 -29 6 18.82 10.54 -1 -19 5 66.71 13.10 -1 -8 4 330.27 24.01 -1 18 2 634.00 42.27 -1 34 1 13.24 9.77 -1 35 1 6.05 9.18 -1 36 1 6.67 9.09 0 -34 3 5.40 9.72 0 -33 3 8.96 10.20 0 -23 2 29.96 12.13 0 14 -1 127.65 14.39 0 29 -2 32.71 11.71 0 30 -2 15.30 10.66 1 -36 0 6.61 9.29 1 -26 -1 50.01 11.41 1 10 -4 22.74 9.47 1 25 -5 101.47 14.40 1 26 -5 52.74 12.38 2 -29 -4 13.71 8.30 2 -18 -5 14.98 6.63 2 7 -7 37.55 9.41 2 22 -8 23.68 10.40 2 23 -8 37.92 10.68 3 5 -10 4.34 7.29 -3 -10 11 1.81 7.76 -2 -26 9 1.16 9.06 -2 -16 8 9.56 9.65 -2 -15 8 13.65 9.68 -2 26 5 4.47 7.80 -1 -31 6 7.43 10.00 -1 -21 5 29.20 11.32 -1 -20 5 32.35 11.67 -1 -9 4 124.01 14.03 0 -35 3 22.74 10.24 0 -24 2 35.68 12.00 0 15 -1 107.11 13.27 0 31 -2 4.27 11.11 0 32 -2 64.41 12.46 0 33 -2 31.41 11.01 1 -27 -1 71.84 12.03 1 -16 -2 416.36 29.84 1 27 -5 17.69 10.92 1 28 -5 9.94 10.55 1 29 -5 6.10 11.38 2 -30 -4 4.85 8.20 2 8 -7 125.24 13.35 2 24 -8 5.84 9.62 2 25 -8 1.99 9.39 2 26 -8 6.18 9.42 3 -20 -8 7.13 5.18 3 6 -10 16.86 7.76 3 7 -10 3.40 7.71 -3 -12 11 0.89 7.84 -3 -11 11 0.25 7.76 -3 2 10 9.06 5.98 -2 -17 8 16.93 10.02 -2 -4 7 29.38 8.65 -2 27 5 4.78 7.86 -1 -32 6 1.60 10.68 -1 -22 5 35.57 12.00 -1 20 2 37.21 10.42 -1 21 2 38.23 10.51 0 -36 3 0.68 9.30 0 -26 2 16.27 11.53 0 -25 2 102.81 14.82 0 16 -1 103.37 14.23 0 34 -2 5.13 9.86 0 35 -2 4.39 9.46 0 36 -2 0.39 9.49 1 -29 -1 18.67 10.10 1 -28 -1 17.23 10.25 1 -17 -2 2007.99 121.65 1 12 -4 515.00 35.18 1 30 -5 9.68 10.38 1 31 -5 12.42 10.38 1 32 -5 10.69 11.07 2 -31 -4 21.07 8.57 2 -19 -5 25.58 7.45 2 9 -7 115.63 13.33 2 10 -7 18.31 10.22 2 27 -8 23.16 10.52 2 28 -8 20.56 9.85 3 8 -10 5.43 7.78 -3 -13 11 2.38 7.91 -3 1 10 8.76 6.23 -2 -19 8 58.48 11.93 -2 -18 8 14.25 10.38 -2 -5 7 39.26 9.26 -2 28 5 6.23 8.01 -2 29 5 13.07 8.10 -1 -23 5 20.75 11.74 -1 -10 4 22.08 10.20 -1 22 2 9.63 10.51 0 -27 2 41.61 12.40 0 17 -1 158.45 16.52 1 -30 -1 25.73 10.22 1 33 -5 2.92 9.73 1 34 -5 9.05 9.92 2 -32 -4 2.44 8.10 2 11 -7 102.82 13.36 3 -21 -8 7.10 5.11 3 9 -10 4.25 8.01 3 10 -10 8.42 8.24 -3 -15 11 6.17 8.23 -3 -14 11 -0.32 8.11 -3 0 10 3.14 6.38 -2 -21 8 15.44 10.65 -2 -20 8 13.00 10.45 -2 -6 7 4.27 8.76 -2 30 5 2.34 7.87 -2 31 5 3.46 7.75 -1 -25 5 82.53 14.21 -1 -24 5 29.65 12.63 -1 -11 4 25.37 11.73 -1 23 2 203.30 18.15 -1 24 2 163.51 16.50 0 -29 2 36.14 12.41 0 -28 2 70.54 13.30 0 -15 1 115.94 14.11 0 18 -1 32.41 12.42 1 -32 -1 17.74 9.87 1 -31 -1 17.26 9.94 1 -18 -2 478.66 34.20 1 14 -4 133.32 17.80 1 15 -4 1100.18 70.60 2 -33 -4 3.39 8.05 2 -20 -5 63.15 9.21 2 12 -7 102.33 13.65 2 13 -7 57.49 11.79 3 11 -10 1.75 8.32 3 12 -10 6.80 8.70 -3 -16 11 6.78 8.17 -3 -1 10 6.87 6.74 -2 -22 8 27.60 10.92 -2 -7 7 56.92 10.91 -2 32 5 4.22 7.60 -1 -27 5 11.20 11.17 -1 -26 5 41.35 12.42 -1 -12 4 528.50 36.30 -1 25 2 54.14 11.84 -1 26 2 42.28 11.22 0 -30 2 13.81 10.96 0 -16 1 94.39 14.03 0 20 -1 313.77 25.45 0 21 -1 89.61 15.16 1 -33 -1 14.79 9.49 1 16 -4 1222.90 77.95 2 -21 -5 98.92 10.84 2 14 -7 18.01 10.36 2 15 -7 20.30 10.30 3 -22 -8 3.78 5.17 3 -6 -9 19.71 4.24 3 13 -10 46.94 10.04 3 14 -10 24.42 9.46 -3 -2 10 5.50 7.15 -2 -25 8 3.01 9.72 -2 -24 8 2.88 9.92 -2 -23 8 28.85 10.88 -2 -9 7 138.54 15.29 -2 -8 7 153.81 15.57 -1 -29 5 11.13 10.72 -1 -28 5 9.65 10.90 -1 -14 4 148.16 19.56 -1 -13 4 44.23 14.19 -1 27 2 40.65 10.89 -1 28 2 26.60 10.50 -1 29 2 14.65 9.98 0 -32 2 57.91 12.49 0 -31 2 6.39 10.59 0 -17 1 139.96 15.98 0 22 -1 162.82 17.76 0 23 -1 41.87 12.88 1 -35 -1 5.42 8.87 1 -34 -1 16.19 9.37 1 -20 -2 34.50 10.78 1 18 -4 156.33 17.82 1 19 -4 7.16 12.02 1 20 -4 11.80 11.96 2 -22 -5 15.24 8.13 2 16 -7 4.18 10.03 2 17 -7 12.01 10.26 2 18 -7 35.91 11.30 3 15 -10 15.92 9.09 3 16 -10 4.07 8.68 3 17 -10 5.96 8.54 -3 -4 10 15.38 7.94 -3 -3 10 20.47 7.78 -2 -27 8 12.58 9.78 -2 -26 8 10.45 9.97 -2 -10 7 62.48 12.59 -1 -30 5 9.02 10.47 -1 -15 4 1142.80 73.63 -1 30 2 5.32 9.55 -1 31 2 11.40 9.78 -1 32 2 24.94 9.91 -1 33 2 1.97 9.15 0 -34 2 10.24 10.22 0 -33 2 39.42 11.33 0 -18 1 49.79 12.95 0 24 -1 14.79 11.57 0 25 -1 80.20 13.67 0 26 -1 3.29 11.12 0 27 -1 15.36 11.08 1 -36 -1 9.37 8.62 1 -21 -2 17.32 10.26 1 21 -4 29.45 12.08 1 22 -4 11.88 11.65 1 23 -4 10.81 12.28 2 -23 -5 1.44 7.99 2 19 -7 7.85 10.48 2 20 -7 16.00 10.73 2 21 -7 28.48 11.09 3 -23 -8 4.78 5.33 3 -5 -9 35.94 5.18 3 18 -10 1.22 8.30 3 19 -10 0.50 8.23 3 20 -10 0.00 8.12 -3 -6 10 21.13 8.29 -3 -5 10 12.65 7.96 -2 -28 8 12.04 10.07 -2 -12 7 141.13 16.07 -2 -11 7 176.10 17.41 -1 -16 4 1247.81 79.95 -1 34 2 2.86 9.09 -1 35 2 17.24 9.20 -1 36 2 2.33 8.57 0 -36 2 0.32 9.14 0 -35 2 5.50 9.33 0 -20 1 244.40 22.13 0 28 -1 28.57 12.05 0 29 -1 10.79 11.13 0 30 -1 47.13 11.98 0 31 -1 6.19 10.43 0 32 -1 2.34 9.98 1 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143.99 3 -9 -6 70.99 82.67 5 -9 -3 3.56 149.52 -1 -7 -9 8.00 90.63 -1 -6 -8 -9.38 81.20 4 -6 -1 4.45 110.63 -2 -5 -8 30.64 109.75 -3 -4 -8 0.57 134.79 -2 -4 -7 -9.29 102.05 -4 -3 -8 9.61 180.31 -3 -3 -7 9.33 132.46 -4 -2 -7 -20.72 154.80 -3 -2 -6 -4.58 117.28 -4 -1 -6 14.50 145.53 4 -1 5 -11.32 136.81 -4 0 -5 2.22 151.25 2 0 3 -7.63 79.85 -1 2 1 204.60 47.63 3 2 7 -7.35 124.80 2 4 8 14.28 106.01 -3 5 2 98.65 96.14 -4 6 2 6.40 110.76 1 6 9 2.81 87.79 -5 7 2 42.68 139.02 -2 8 7 113.35 53.17 0 8 10 1.94 71.33 -5 11 7 14.53 136.29 4 -14 -10 -1.57 113.94 4 -13 -9 5.85 112.17 4 -12 -8 -6.65 112.49 -1 -10 -12 -13.52 117.74 -1 -9 -11 20.95 106.67 -2 -8 -11 2.29 131.09 -1 -8 -10 3.63 97.55 3 -8 -5 65.34 86.20 5 -8 -2 10.68 143.86 -2 -7 -10 66.08 126.48 5 -7 -1 29.01 165.32 -3 -6 -10 -17.33 159.50 -2 -6 -9 -8.87 114.29 -3 -5 -9 -4.64 144.48 2 -5 -3 1201.85 115.03 4 -5 0 -15.20 122.71 4 -4 1 -7.41 127.95 1 -2 -1 211.83 48.70 5 -2 5 -0.65 185.78 4 0 6 -4.34 146.02 2 1 4 224.22 90.91 -2 3 1 295.35 75.60 1 3 5 39.61 70.14 -3 4 1 119.46 92.91 -5 5 0 -2.88 143.54 -4 5 1 15.25 114.08 2 5 9 2.46 114.80 -5 6 1 -4.38 151.69 -3 9 7 -2.44 76.04 -5 10 6 -5.47 135.70 -4 10 7 3.51 104.66 4 -11 -7 14.94 108.55 4 -10 -6 -5.63 109.78 3 -7 -4 59.03 87.69 5 -6 0 -6.08 150.18 2 -4 -2 1206.81 118.55 3 -1 3 -6.14 100.77 3 0 4 -5.71 121.36 4 1 7 -13.72 157.00 -5 2 -3 14.67 176.50 2 2 5 291.32 103.96 -5 3 -2 -1.02 156.81 -4 3 -1 21.71 126.87 -3 3 0 75.52 98.95 3 3 8 -5.93 134.19 -5 4 -1 7.07 159.24 -4 4 0 5.93 122.96 0 5 6 372.64 59.70 1 7 10 24.13 101.13 -5 9 5 3.25 148.76 -4 9 6 32.98 105.40 5 -12 -7 9.32 145.70 5 -11 -6 -13.57 155.34 4 -9 -5 8.60 110.11 4 -8 -4 -0.77 119.93 3 -6 -3 82.67 90.95 3 -5 -2 135.85 101.47 5 -5 1 -4.26 149.41 5 -4 2 18.53 169.94 2 -3 -1 278.69 77.02 4 -1 4 -12.83 144.58 -5 0 -5 -14.80 186.12 -4 0 -4 3.83 142.58 -5 1 -4 23.31 181.59 -4 1 -3 -10.68 135.92 -3 1 -2 60.64 112.38 3 1 5 64.77 133.63 -4 2 -2 102.76 140.25 -3 2 -1 648.09 132.16 -2 2 0 723.14 105.29 4 2 8 -10.03 176.66 1 4 6 30.78 74.37 3 4 9 6.60 148.67 2 6 10 -3.15 122.35 -6 7 2 10.93 180.24 -5 8 4 2.42 147.04 -4 8 5 5.77 113.05 -3 8 6 7.81 83.89 0 9 11 16.75 83.42 -2 11 11 16.59 14.35 -4 12 10 27.10 112.01 5 -10 -5 16.27 151.56 4 -7 -3 -3.31 114.60 4 -6 -2 21.25 116.11 -4 -4 -8 0.01 169.72 3 -4 -1 139.19 97.98 -4 -3 -7 -0.61 157.96 -4 -2 -6 -8.87 154.68 2 -2 0 799.71 109.83 -4 -1 -5 -0.26 146.96 -3 -1 -4 -16.08 116.65 -3 0 -3 68.65 109.66 -2 0 -2 1765.68 167.94 4 0 5 1.43 142.69 -2 1 -1 307.87 89.31 3 2 6 9.25 129.35 2 3 6 -3.82 98.08 3 5 10 -12.39 154.75 -6 6 1 1.17 208.72 -5 6 2 19.83 146.14 -5 7 3 6.23 148.61 -4 7 4 -8.67 117.04 -3 7 5 33.96 84.41 -2 7 6 199.62 62.54 1 8 11 22.63 110.34 5 -8 -3 -5.04 153.22 -1 0 -1 9999.00 615.88 1 5 7 451.79 98.80 -4 11 9 25.61 108.75 -3 11 10 3.51 73.89 0 6 7 91.56 60.09 -1 11 12 -17.84 40.83 2 -10 -9 -1.09 25.51 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 45801 _olex2_submission_special_instructions 'No special instructions were received' 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 O11 O 0.6171(11) 0.29373(14) 0.3545(4) 0.0270(7) Uani 1 1 d . . . . . H11 H 0.672144 0.259293 0.393858 0.041 Uiso 1 1 calc R U . . . O10 O 0.3768(11) 0.32243(13) 0.9146(4) 0.0266(7) Uani 1 1 d . . . . . H10 H 0.322617 0.349990 0.977449 0.040 Uiso 1 1 calc R U . . . O8 O 0.1042(11) 0.50097(13) 0.7889(4) 0.0254(7) Uani 1 1 d . . . . . H8 H 0.039462 0.521470 0.866421 0.038 Uiso 1 1 calc R U . . . C7 C 0.1765(13) 0.44630(16) 0.8413(5) 0.0237(8) Uani 1 1 d . . . . . O9 O 0.1486(11) 0.42980(13) 0.9870(4) 0.0258(7) Uani 1 1 d . . . . . C5 C 0.4263(13) 0.38853(16) 0.4327(5) 0.0240(8) Uani 1 1 d . . . . . H5 H 0.437328 0.403149 0.322870 0.029 Uiso 1 1 calc R U . . . C2 C 0.3896(12) 0.34519(16) 0.7591(5) 0.0210(8) Uani 1 1 d . . . . . C6 C 0.3205(12) 0.42576(16) 0.5519(5) 0.0231(8) Uani 1 1 d . . . . . H6 H 0.260798 0.466433 0.522966 0.028 Uiso 1 1 calc R U . . . C4 C 0.5174(13) 0.32886(17) 0.4753(5) 0.0248(9) Uani 1 1 d . . . . . C1 C 0.2972(12) 0.40552(17) 0.7172(5) 0.0227(8) Uani 1 1 d . . . . . C3 C 0.5031(12) 0.30697(17) 0.6388(5) 0.0239(8) Uani 1 1 d . . . . . H3 H 0.570029 0.266517 0.667263 0.029 Uiso 1 1 calc R U . . . 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 O11 0.036(2) 0.0197(11) 0.0266(14) 0.0004(10) 0.0097(15) 0.0010(12) O10 0.035(2) 0.0217(12) 0.0238(13) 0.0013(10) 0.0081(15) 0.0033(11) O8 0.036(2) 0.0196(11) 0.0217(13) -0.0009(9) 0.0079(14) 0.0020(11) C7 0.029(2) 0.0207(15) 0.0222(16) -0.0027(12) 0.0051(18) -0.0001(14) O9 0.036(2) 0.0195(11) 0.0232(13) -0.0008(9) 0.0087(14) 0.0032(11) C5 0.030(2) 0.0219(15) 0.0208(16) 0.0007(12) 0.0068(18) 0.0012(14) C2 0.022(2) 0.0200(15) 0.0213(16) -0.0004(12) 0.0057(17) 0.0010(13) C6 0.025(2) 0.0207(15) 0.0237(17) 0.0032(12) 0.0043(18) 0.0020(14) C4 0.029(2) 0.0215(16) 0.0236(17) -0.0029(12) 0.0038(19) 0.0016(14) C1 0.023(2) 0.0253(17) 0.0198(16) -0.0002(13) 0.0028(17) 0.0003(14) C3 0.030(2) 0.0206(15) 0.0225(16) -0.0002(12) 0.0083(18) 0.0020(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 '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' O O 0.0000 0.0000 '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 C4 O11 H11 109.5 . . C2 O10 H10 109.5 . . C7 O8 H8 109.5 . . O8 C7 C1 115.0(3) . . O9 C7 O8 122.3(3) . . O9 C7 C1 122.6(3) . . C6 C5 H5 120.5 . . C6 C5 C4 119.0(4) . . C4 C5 H5 120.5 . . O10 C2 C1 122.0(3) . . O10 C2 C3 118.2(3) . . C3 C2 C1 119.8(3) . . C5 C6 H6 118.9 . . C5 C6 C1 122.3(3) . . C1 C6 H6 118.9 . . O11 C4 C5 117.1(4) . . O11 C4 C3 122.2(4) . . C5 C4 C3 120.7(3) . . C2 C1 C7 120.7(3) . . C2 C1 C6 118.3(3) . . C6 C1 C7 121.0(3) . . C2 C3 C4 119.8(3) . . C2 C3 H3 120.1 . . C4 C3 H3 120.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O11 H11 0.8400 . O11 C4 1.347(5) . O10 H10 0.8400 . O10 C2 1.360(5) . O8 H8 0.8400 . O8 C7 1.299(5) . C7 O9 1.251(5) . C7 C1 1.473(5) . C5 H5 0.9500 . C5 C6 1.373(5) . C5 C4 1.397(5) . C2 C1 1.410(5) . C2 C3 1.404(5) . C6 H6 0.9500 . C6 C1 1.423(5) . C4 C3 1.414(5) . C3 H3 0.9500 . 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 O11 C4 C3 C2 -178.6(4) . . . . O10 C2 C1 C7 -0.9(7) . . . . O10 C2 C1 C6 179.6(4) . . . . O10 C2 C3 C4 179.6(4) . . . . O8 C7 C1 C2 179.0(4) . . . . O8 C7 C1 C6 -1.5(6) . . . . O9 C7 C1 C2 -0.4(7) . . . . O9 C7 C1 C6 179.1(5) . . . . C5 C6 C1 C7 -178.9(4) . . . . C5 C6 C1 C2 0.6(7) . . . . C5 C4 C3 C2 1.2(7) . . . . C6 C5 C4 O11 179.5(4) . . . . C6 C5 C4 C3 -0.3(7) . . . . C4 C5 C6 C1 -0.6(7) . . . . C1 C2 C3 C4 -1.2(7) . . . . C3 C2 C1 C7 179.8(4) . . . . C3 C2 C1 C6 0.3(6) . . . . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code _cod_related_entry_description 1 XRDa 00390 DOI:10.51093/xrd-00390