#------------------------------------------------------------------------------ #$Date: 2020-03-27 03:34:02 +0200 (Fri, 27 Mar 2020) $ #$Revision: 249763 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557664.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_1557664 loop_ _publ_author_name 'Chen, Xue' 'Liu, Zheng-Fei' 'Jin, Wei Jun' _publ_section_title ; The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids. ; _journal_name_full 'The journal of physical chemistry. A' _journal_paper_doi 10.1021/acs.jpca.9b11943 _journal_year 2020 _chemical_formula_moiety 'C7 H7 B O3' _chemical_formula_sum 'C7 H7 B O3' _chemical_formula_weight 149.94 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'I -2ya' _space_group_name_H-M_alt 'I 1 a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2019-10-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 100.286(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1663(5) _cell_length_b 9.8589(5) _cell_length_c 9.8650(6) _cell_measurement_reflns_used 1050 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 71.3930 _cell_measurement_theta_min 6.3690 _cell_volume 685.78(7) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.3127 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -64.00 33.00 1.00 5.07 -- -41.49 37.00-120.00 97 2 \w -88.00 -7.00 1.00 5.07 -- -41.49 125.00 -60.00 81 3 \w -115.00 -25.00 1.00 5.07 -- -41.49 -57.00 90.00 90 4 \w 2.00 30.00 1.00 5.07 -- 41.49 -99.00 -60.00 28 5 \w 53.00 94.00 1.00 20.25 -- 104.69 15.00-180.00 41 6 \w 43.00 69.00 1.00 20.25 -- 104.69 -30.00 30.00 26 7 \w 101.00 163.00 1.00 20.25 -- 104.69 125.00 150.00 62 8 \w 54.00 80.00 1.00 20.25 -- 104.69-125.00 30.00 26 9 \w 89.00 130.00 1.00 20.25 -- 104.69 -30.00 30.00 41 10 \w 105.00 177.00 1.00 20.25 -- 104.69 125.00 0.00 72 11 \w 81.00 178.00 1.00 20.25 -- 104.69 45.00-150.00 97 12 \w 128.00 154.00 1.00 20.25 -- 104.69 15.00-180.00 26 13 \w 74.00 106.00 1.00 20.25 -- 104.69 -94.00 30.00 32 14 \w 59.00 116.00 1.00 20.25 -- 104.69-125.00 -30.00 57 15 \w 31.00 125.00 1.00 20.25 -- 104.69 -77.00 90.00 94 16 \w 29.00 133.00 1.00 20.25 -- 104.69 -30.00-150.00 104 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1000167000 _diffrn_orient_matrix_UB_12 -0.0287660000 _diffrn_orient_matrix_UB_13 -0.1488741000 _diffrn_orient_matrix_UB_21 0.1917793000 _diffrn_orient_matrix_UB_22 0.0095500000 _diffrn_orient_matrix_UB_23 -0.0493122000 _diffrn_orient_matrix_UB_31 0.0308305000 _diffrn_orient_matrix_UB_32 -0.1532139000 _diffrn_orient_matrix_UB_33 0.0249731000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_unetI/netI 0.0440 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1970 _diffrn_reflns_point_group_measured_fraction_full 0.895 _diffrn_reflns_point_group_measured_fraction_max 0.873 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.520 _diffrn_reflns_theta_min 6.399 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.926 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54386 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light white' _exptl_crystal_density_diffrn 1.452 _exptl_crystal_description plate _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.483 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.087 _refine_ls_abs_structure_details ; Flack x determined using 409 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.1(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 1161 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0563 _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^)+(0.1103P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1491 _refine_ls_wR_factor_ref 0.1554 _reflns_Friedel_coverage 0.762 _reflns_Friedel_fraction_full 0.790 _reflns_Friedel_fraction_max 0.758 _reflns_number_gt 1081 _reflns_number_total 1161 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11943_si_001.cif _cod_data_source_block 20190512d _cod_original_sg_symbol_H-M 'I a' _cod_database_code 1557664 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula C1H1B1O1 _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_max 0.982 _shelx_estimated_absorpt_t_min 0.947 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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: C4(H4), C3(H3), C1(H1a), C7(H7), C6(H6) 2.b Idealised tetrahedral OH refined as rotating group: O1(H1), O2(H2) ; _shelx_res_file ; 20190512d.res created by SHELXL-2014/7 TITL 20190512d_b.res in Ia REM Old TITL 20190512d_a.res in I2/a REM SHELXT solution in Ia REM R1 0.158, Rweak 0.010, Alpha 0.073, Orientation as input REM Flack x = 0.437 ( 0.254 ) from Parsons' quotients REM Formula found by SHELXT: C9 O3 CELL 1.54184 7.1663 9.8589 9.865 90 100.286 90 ZERR 4 0.0005 0.0005 0.0006 0 0.007 0 LATT -2 SYMM 0.5+X,-Y,+Z SFAC C H B O UNIT 28 28 4 12 L.S. 10 PLAN 0 SIZE 0.02 0.05 0.06 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.110300 FVAR 0.56350 O1 4 -0.518438 -0.193628 -0.619766 11.00000 0.04299 0.01463 = 0.01532 -0.00042 0.01373 -0.00133 AFIX 147 H1 2 -0.517219 -0.242545 -0.686829 11.00000 -1.50000 AFIX 0 C4 1 -0.583261 -0.504299 -0.620628 11.00000 0.02697 0.01968 = 0.01406 0.00287 0.00855 0.00155 AFIX 43 H4 2 -0.638807 -0.458037 -0.699760 11.00000 -1.20000 AFIX 0 C3 1 -0.583542 -0.645072 -0.619928 11.00000 0.02467 0.01907 = 0.01690 -0.00254 0.00897 -0.00160 AFIX 43 H3 2 -0.640299 -0.692582 -0.697910 11.00000 -1.20000 AFIX 0 O2 4 -0.471370 -0.205474 -0.379682 11.00000 0.03596 0.01112 = 0.01653 0.00084 0.01131 -0.00031 AFIX 147 H2 2 -0.476560 -0.123315 -0.392754 11.00000 -1.50000 AFIX 0 C5 1 -0.500166 -0.430875 -0.503362 11.00000 0.02422 0.01774 = 0.01640 0.00091 0.01151 0.00196 C2 1 -0.498102 -0.715689 -0.501438 11.00000 0.02945 0.01607 = 0.01778 -0.00035 0.01410 -0.00068 C1 1 -0.500130 -0.864799 -0.502448 11.00000 0.03377 0.01816 = 0.01805 -0.00716 0.01121 -0.00429 AFIX 43 H1A 2 -0.561204 -0.909179 -0.581184 11.00000 -1.20000 AFIX 0 B1 3 -0.497072 -0.271201 -0.503373 11.00000 0.02697 0.02002 = 0.01598 -0.00051 0.01074 0.00272 C7 1 -0.416524 -0.643901 -0.383798 11.00000 0.02970 0.01824 = 0.01005 0.00259 0.00947 0.00164 AFIX 43 H7 2 -0.361390 -0.690347 -0.304675 11.00000 -1.20000 AFIX 0 O3 4 -0.424729 -0.933139 -0.403905 11.00000 0.04314 0.01512 = 0.01926 0.00327 0.00945 0.00114 C6 1 -0.417729 -0.503479 -0.384963 11.00000 0.02580 0.01688 = 0.01373 -0.00216 0.01039 0.00047 AFIX 43 H6 2 -0.363120 -0.456352 -0.306147 11.00000 -1.20000 AFIX 0 HKLF 4 REM 20190512d_b.res in Ia REM R1 = 0.0563 for 1081 Fo > 4sig(Fo) and 0.0605 for all 1161 data REM 102 parameters refined using 2 restraints END WGHT 0.1103 0.0000 REM Highest difference peak 0.483, deepest hole -0.357, 1-sigma level 0.087 Q1 1 -0.5820 -0.9253 -0.6199 11.00000 0.05 0.48 Q2 1 -0.5221 -0.6889 -0.5560 11.00000 0.05 0.37 Q3 1 -0.4559 -0.4717 -0.4366 11.00000 0.05 0.37 Q4 1 -0.4654 -0.6741 -0.4471 11.00000 0.05 0.36 Q5 1 -0.5233 -0.4572 -0.5562 11.00000 0.05 0.34 Q6 1 -0.4965 -0.2074 -0.2959 11.00000 0.05 0.27 Q7 1 -0.4436 -0.2094 -0.4431 11.00000 0.05 0.26 Q8 1 -0.6641 -0.4111 -0.7610 11.00000 0.05 0.24 Q9 1 -0.4651 -0.8848 -0.4775 11.00000 0.05 0.23 Q10 1 -0.4178 -0.9433 -0.4793 11.00000 0.05 0.23 Q11 1 -0.4950 -0.2428 -0.5766 11.00000 0.05 0.23 Q12 1 -0.5084 -0.2557 -0.4265 11.00000 0.05 0.23 Q13 1 -0.3322 -0.4293 -0.2433 11.00000 0.05 0.23 Q14 1 -0.4956 -0.2025 -0.7032 11.00000 0.05 0.22 Q15 1 -0.4524 -0.5691 -0.4342 11.00000 0.05 0.21 Q16 1 -0.3305 -0.7060 -0.2828 11.00000 0.05 0.21 Q17 1 -0.4662 -0.3388 -0.4602 11.00000 0.05 0.21 Q18 1 -0.6821 -0.5798 -0.5037 11.00000 0.05 0.20 Q19 1 -0.6988 -0.4710 -0.7353 11.00000 0.05 0.19 Q20 1 -0.5218 -0.8020 -0.5183 11.00000 0.05 0.19 ; _shelx_res_checksum 2299 _shelx_hkl_file ; 0 0 2 2623.19 43.32 0 0 4 1104.19 39.57 0 0 6 26.89 6.97 0 0 -8 1345.15 19.89 0 0 8 1281.26 59.80 0 0 -8 1302.72 25.33 0 0 -10 563.32 12.08 0 0 -10 554.70 15.47 0 -1 1 291.26 11.34 0 1 1 279.48 6.77 0 -1 1 279.43 5.42 0 1 1 277.06 8.45 0 1 3 119.53 10.84 0 -1 3 125.31 11.68 0 -1 3 127.86 3.80 0 -1 5 27.93 7.47 0 1 5 17.85 5.09 0 1 -7 65.62 3.96 0 -1 -7 77.44 6.81 0 -1 -7 64.53 5.04 0 -1 7 71.71 14.22 0 1 7 65.99 12.62 0 -1 -7 59.76 3.90 0 -1 7 65.42 6.36 0 -1 7 56.25 6.66 0 -1 -9 35.23 3.28 0 1 -9 38.41 3.23 0 -1 -9 37.73 4.11 0 1 -9 38.47 4.43 0 -1 -11 7.69 1.58 0 1 -11 7.09 1.54 0 -2 0 121.48 4.58 0 -2 0 106.86 3.71 0 -2 2 104.71 9.49 0 -2 2 98.49 4.60 0 2 2 94.06 7.05 0 -2 -2 95.12 5.69 0 2 4 67.72 9.02 0 -2 4 72.39 10.65 0 -2 6 111.43 16.37 0 2 6 100.26 13.35 0 -2 8 54.48 6.34 0 -2 -8 51.30 3.87 0 -2 -8 60.71 9.09 0 -2 -8 58.29 4.90 0 2 -8 59.77 3.77 0 2 -8 54.50 5.34 0 -2 8 40.23 11.09 0 2 -10 1.81 1.28 0 -2 -10 2.64 0.85 0 -2 -10 2.33 1.15 0 3 1 268.79 6.93 0 -3 1 273.44 9.24 0 -3 -1 254.84 9.06 0 -3 1 280.58 12.36 0 -3 3 145.87 13.40 0 -3 -3 135.73 8.22 0 3 3 143.10 9.94 0 -3 5 92.78 13.70 0 3 5 91.97 10.77 0 -3 -5 83.37 8.05 0 -3 -7 41.48 3.15 0 -3 7 57.28 3.15 0 -3 -7 36.77 4.97 0 -3 -7 45.70 3.87 0 -3 -7 46.52 7.28 0 -3 7 49.12 6.40 0 -3 7 41.79 11.42 0 -3 -9 40.84 3.40 0 -3 -9 45.46 4.07 0 -3 9 40.41 5.72 0 3 -9 44.68 4.70 0 -3 -11 9.66 1.57 0 3 -11 12.69 1.94 0 -4 0 96.46 6.29 0 -4 2 2.28 1.38 0 -4 -2 3.22 1.80 0 -4 2 4.37 1.85 0 -4 4 8.50 3.60 0 -4 -4 11.00 2.84 0 -4 -6 2.14 1.47 0 -4 -6 2.67 0.79 0 -4 6 2.83 4.60 0 -4 6 3.52 0.85 0 -4 -6 5.13 2.39 0 -4 6 2.76 1.83 0 4 -8 9.70 2.34 0 -4 8 13.20 3.29 0 -4 8 11.02 1.45 0 -4 -8 11.09 1.79 0 4 -10 2.85 1.16 0 -4 -10 2.36 0.98 0 -5 1 51.61 5.57 0 -5 -1 48.67 5.20 0 -5 -3 104.75 8.39 0 -5 3 97.18 10.76 0 -5 -5 45.67 3.71 0 -5 5 44.38 5.95 0 -5 5 54.60 3.09 0 -5 -5 43.78 6.13 0 -5 5 37.25 8.59 0 -5 7 6.83 2.62 0 -5 -7 6.31 1.61 0 -5 7 7.63 1.30 0 -5 -7 3.34 1.96 0 5 -7 4.35 1.53 0 -5 -7 5.80 1.24 0 -5 9 11.24 2.62 0 -5 -9 11.68 2.10 0 5 -9 12.60 2.20 0 -6 0 62.22 6.65 0 -6 -2 100.25 8.50 0 -6 2 91.65 8.66 0 -6 4 311.58 6.72 0 -6 -4 300.99 15.99 0 -6 -4 331.72 10.25 0 -6 4 342.48 8.11 0 -6 4 289.79 14.78 0 -6 6 43.03 2.99 0 -6 6 39.83 5.81 0 -6 -6 33.53 5.70 0 -6 -6 40.30 3.86 0 -6 -8 52.95 4.37 0 -6 8 49.22 6.23 0 -6 8 54.26 3.09 0 -6 -10 3.39 1.04 0 -7 -1 147.85 11.45 0 -7 1 142.25 11.70 0 -7 1 142.59 5.81 0 -7 -1 137.53 4.47 0 -7 1 141.40 4.88 0 -7 -1 132.81 5.74 0 -7 -1 142.59 7.10 0 -7 -1 150.27 5.05 0 -7 3 947.07 12.99 0 -7 -3 965.75 18.96 0 -7 3 955.76 15.23 0 -7 -3 930.80 29.42 0 -7 -3 941.40 12.12 0 -7 -5 1191.03 21.46 0 -7 5 1188.76 16.93 0 -7 -5 1205.77 14.08 0 -7 5 1152.13 30.79 0 -7 7 19.46 1.98 0 -7 -7 20.24 2.78 0 -7 7 21.10 4.10 0 -7 -7 23.99 1.78 0 -7 -9 45.95 3.31 0 -8 0 13.55 3.91 0 -8 0 14.07 2.00 0 -8 0 16.52 2.81 0 -8 0 16.89 1.80 0 -8 0 16.13 1.70 0 -8 -2 5.16 2.21 0 -8 -2 4.79 1.64 0 -8 -2 6.10 1.07 0 -8 -2 7.29 1.20 0 -8 2 6.00 1.14 0 -8 2 5.85 1.24 0 -8 4 6.23 1.12 0 -8 -4 7.24 1.77 0 -8 4 6.08 2.54 0 -8 4 5.69 1.33 0 -8 -4 6.70 1.05 0 -8 6 5.31 1.16 0 -8 -6 7.11 1.68 0 -8 -6 6.65 0.96 0 -8 6 5.65 2.19 0 -8 8 7.10 0.95 0 -8 8 8.84 2.10 0 -8 -8 9.36 1.51 0 -9 1 37.80 3.01 0 -9 -1 37.18 2.66 0 -9 1 34.00 2.53 0 -9 1 33.01 3.21 0 -9 -1 29.62 3.76 0 -9 -3 2.65 1.10 0 -9 3 3.20 0.80 0 -9 -3 4.05 0.92 0 -9 3 2.47 0.96 0 -9 -3 2.21 0.62 0 -9 5 7.85 2.18 0 -9 -5 6.08 1.47 0 -9 -5 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-1 -2 246.72 6.29 -1 -1 0 10.18 1.60 -1 -1 0 8.80 1.30 1 -1 0 8.16 2.01 1 1 2 20.77 4.14 1 -1 2 16.55 4.33 1 -1 4 121.41 14.21 1 1 4 109.45 12.22 1 1 6 3.78 3.55 1 -1 6 6.35 2.48 1 1 8 2.69 3.26 1 -1 8 9.50 6.50 -1 -1 -8 6.21 1.43 -1 1 -8 6.65 1.49 1 -1 8 3.23 2.21 -1 -1 -8 5.92 1.77 -1 -1 -10 0.95 0.68 -1 -1 -10 1.03 0.93 -1 1 -10 0.78 0.66 -1 1 -10 1.39 1.09 1 -2 -11 43.58 3.72 1 2 -11 48.83 4.01 1 -2 -11 51.46 3.85 1 -2 -9 41.40 3.67 1 -2 -9 46.38 4.55 1 2 -9 45.25 4.84 -1 -2 9 41.32 2.93 1 2 -7 11.48 1.54 1 2 -7 10.26 2.22 -1 2 7 6.12 4.24 -1 -2 7 6.72 3.99 1 -2 -7 11.59 2.08 1 -2 -7 9.45 1.56 -1 -2 7 10.76 3.22 -1 -2 5 665.88 14.86 -1 -2 5 636.93 35.94 1 -2 -5 618.07 18.99 -1 2 5 605.09 31.45 1 -2 -3 710.88 15.20 -1 -2 3 714.44 29.26 -1 2 3 737.35 23.72 -1 -2 1 69.88 3.66 1 -2 -1 65.25 3.28 -1 2 1 71.15 5.47 1 -2 1 71.95 7.10 -1 -2 -1 70.89 4.88 1 2 1 73.93 4.45 1 -2 3 1024.97 37.06 1 2 3 1025.07 30.85 1 -2 5 223.01 21.31 1 2 5 207.86 17.70 1 2 7 16.67 3.87 1 -2 7 37.86 5.14 -1 -2 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-7 1 12.49 2.77 4 -7 -1 8.89 2.83 4 -7 -1 13.14 2.00 -4 -7 -1 556.70 19.58 4 -7 1 560.09 12.47 4 -7 3 445.17 18.71 -4 -7 -3 430.08 17.44 -4 -7 -5 11.05 2.59 4 -7 5 14.17 3.06 -4 -7 -7 6.40 1.35 -4 -7 -7 8.87 0.77 -4 -8 8 33.77 1.77 -4 -8 6 12.44 1.23 4 -8 -6 10.62 1.65 4 -8 -6 12.07 1.48 -4 -8 6 10.68 1.26 4 -8 -4 44.70 3.75 -4 -8 4 50.73 2.95 4 -8 -4 53.10 3.64 -4 -8 4 44.40 2.71 4 -8 -2 7.59 2.68 -4 -8 2 7.95 1.34 4 -8 -2 8.97 1.59 -4 -8 0 48.63 5.18 4 -8 0 42.08 5.80 -4 -8 0 64.43 2.93 -4 -8 0 62.99 3.35 4 -8 0 50.72 3.72 -4 -8 -2 2.36 1.38 4 -8 2 2.38 1.56 -4 -8 -2 3.83 0.71 4 -8 4 70.10 6.22 -4 -8 -4 79.50 2.91 4 -8 6 8.69 1.64 -4 -8 -6 12.05 0.90 -4 -9 5 22.53 1.58 4 -9 -5 25.56 2.03 -4 -9 5 19.23 1.51 -4 -9 3 62.97 2.97 4 -9 -3 67.97 3.74 -4 -9 1 10.59 1.26 4 -9 -1 9.31 1.49 -4 -9 -1 10.37 1.09 -4 -9 -1 10.48 1.18 4 -9 3 -0.02 1.16 -4 -9 -3 2.68 0.57 -4 -10 4 40.13 1.84 4 -10 -4 38.08 2.18 -4 -10 2 2.11 0.49 4 -10 -2 2.72 0.70 4 -10 0 9.33 1.81 -4 -10 0 11.82 1.06 4 -10 2 6.04 1.45 -5 0 11 0.30 0.32 5 0 -11 -1.29 0.88 5 0 -9 -0.14 1.06 5 0 -7 0.28 1.09 -5 0 5 1.80 3.03 5 0 -5 -0.85 1.02 -5 0 3 0.99 3.70 5 0 -3 0.02 0.77 -5 0 1 0.72 2.09 5 0 -1 -0.89 0.93 -5 0 -1 -0.50 0.92 -5 0 -1 2.60 3.50 5 0 1 0.34 0.57 -5 0 -3 1.10 1.15 5 0 5 1.37 2.29 5 0 7 -2.26 1.68 -5 -1 10 27.45 2.23 5 -1 -10 29.73 3.48 5 1 -10 29.62 3.29 5 -1 -8 80.44 6.71 5 1 -8 83.87 6.52 5 -1 -6 50.09 5.15 5 1 -6 51.31 4.82 -5 1 6 54.73 14.21 -5 1 4 326.09 31.26 -5 -1 4 332.21 31.08 5 -1 -4 294.48 11.53 5 1 -4 286.36 10.41 -5 -1 2 8.35 1.72 -5 1 2 5.45 4.23 -5 -1 2 9.52 5.51 5 -1 -2 6.43 1.98 -5 -1 0 153.90 8.19 -5 1 0 235.43 24.50 -5 -1 0 240.12 21.79 5 1 0 171.22 6.70 5 -1 0 172.01 6.92 -5 -1 0 169.13 8.52 -5 -1 -2 5.91 2.12 -5 1 -2 9.60 5.50 5 -1 2 2.83 1.01 -5 -1 -2 6.48 1.83 -5 1 -2 5.39 1.65 -5 -1 -4 89.91 7.36 -5 1 -4 86.52 7.05 -5 -1 -4 82.37 7.21 -5 -1 -6 2.97 1.54 5 1 6 2.99 1.69 5 -1 6 -1.14 2.32 5 1 8 17.87 2.89 -5 1 -8 21.51 2.03 -5 -2 9 0.63 0.43 5 -2 -9 1.91 1.55 5 2 -9 0.80 0.85 5 -2 -7 106.68 7.71 5 2 -7 113.66 6.97 -5 2 5 133.41 21.26 -5 -2 5 140.43 21.33 5 -2 -5 108.51 7.50 -5 -2 3 6.35 1.53 -5 2 3 12.21 6.94 -5 -2 3 10.32 6.25 5 -2 -3 5.87 1.90 -5 -2 1 5.15 1.50 -5 -2 1 9.32 2.75 -5 2 1 5.83 4.67 -5 -2 1 8.07 4.25 5 -2 -1 8.63 2.40 -5 -2 -1 61.76 5.83 5 -2 1 67.76 6.74 5 -2 1 68.00 4.59 -5 -2 -1 64.15 5.67 -5 2 -1 67.59 5.60 -5 -2 -3 55.67 6.16 -5 -2 -3 50.49 5.45 -5 2 -3 52.27 5.35 -5 -2 -5 3.63 1.80 5 2 5 4.98 2.47 5 -2 5 5.79 2.73 -5 -2 -7 2.66 1.27 5 2 7 1.69 1.93 5 -2 7 1.91 1.40 -5 -3 10 1.89 0.59 5 -3 -10 1.26 0.96 -5 -3 8 26.91 2.38 5 -3 -8 28.99 3.96 -5 -3 6 31.56 2.46 5 -3 -6 28.32 4.19 -5 -3 4 6.43 2.76 -5 3 4 8.66 5.93 5 -3 -4 5.03 1.83 -5 -3 2 56.11 4.65 -5 -3 2 63.44 7.25 -5 3 2 79.34 15.13 5 -3 -2 61.16 5.87 -5 -3 0 28.93 4.11 -5 -3 0 43.32 6.24 -5 3 0 31.62 9.92 5 -3 0 26.31 2.88 -5 -3 0 31.70 3.72 -5 -3 -2 108.30 8.52 5 -3 2 110.85 8.99 5 -3 2 99.59 5.86 -5 -3 -2 105.82 7.56 -5 3 -2 112.06 7.43 -5 -3 -4 10.68 3.00 -5 3 -4 11.45 2.65 -5 -3 -6 19.78 3.35 5 3 6 15.46 3.08 5 -3 6 16.00 3.62 5 -3 8 6.03 1.69 -5 -3 -8 6.05 0.81 5 -4 -9 26.20 3.38 -5 -4 9 29.62 2.16 5 -4 -7 11.01 2.54 -5 -4 7 12.60 1.60 -5 -4 5 9.89 2.17 5 -4 -5 6.95 2.31 -5 -4 3 136.88 7.46 -5 -4 3 131.27 11.35 5 -4 -3 136.19 9.06 -5 -4 1 107.91 7.47 5 -4 -1 116.83 6.13 -5 -4 -1 5.70 2.15 5 -4 1 4.15 2.55 -5 4 -1 1.90 2.71 5 -4 1 3.01 0.98 -5 4 -1 2.66 1.19 5 -4 3 43.01 5.75 -5 -4 -3 46.46 6.05 -5 -4 -5 19.66 3.65 5 -4 5 23.39 4.51 5 -4 5 22.95 3.63 -5 -4 -7 66.60 2.86 -5 -4 -7 59.30 4.48 -5 -5 8 17.64 2.39 5 -5 -8 12.18 2.31 -5 -5 8 15.84 1.55 -5 -5 6 33.10 3.56 5 -5 -6 28.22 4.02 -5 -5 6 27.96 2.16 -5 -5 4 67.74 5.33 5 -5 -4 67.27 6.50 -5 -5 2 51.46 5.06 5 -5 -2 53.13 3.42 -5 5 2 64.35 13.67 -5 -5 0 14.65 3.26 5 -5 0 14.86 3.80 5 -5 0 12.29 1.79 5 -5 0 15.29 2.29 -5 -5 -2 32.57 4.98 5 -5 2 35.17 5.61 5 -5 4 57.09 6.21 -5 -5 -4 49.05 5.87 -5 -5 -6 19.18 2.91 5 -5 6 14.30 2.71 5 -5 6 18.41 2.53 -5 -6 7 14.92 2.23 5 -6 -7 14.98 2.46 -5 -6 7 18.91 1.63 -5 -6 5 50.61 4.46 5 -6 -5 50.19 5.01 -5 -6 3 6.53 1.64 5 -6 -3 11.26 1.77 -5 -6 1 97.96 7.70 5 -6 -1 97.06 9.17 5 -6 -1 104.43 5.06 5 -6 -1 100.66 5.41 5 -6 1 46.73 6.34 -5 -6 -1 47.95 5.90 -5 -6 -3 11.84 2.87 5 -6 3 8.82 2.54 -5 -6 -5 5.77 1.79 5 -6 5 5.26 1.73 -5 -7 6 4.66 1.07 5 -7 -6 6.85 2.00 -5 -7 6 8.35 1.05 -5 -7 4 13.57 2.40 5 -7 -4 13.07 3.07 -5 -7 2 3.55 1.58 5 -7 -2 3.45 1.99 5 -7 -2 4.17 1.16 -5 -7 0 14.02 3.28 5 -7 0 21.76 4.43 5 -7 0 17.97 2.38 -5 -7 -2 2.13 1.49 5 -7 2 0.09 1.53 -5 -7 -4 9.51 2.22 5 -7 4 11.43 2.64 -5 -8 5 25.90 1.76 -5 -8 3 15.07 2.40 5 -8 -3 13.01 2.83 -5 -8 3 19.95 1.77 5 -8 -3 18.23 1.89 -5 -8 1 25.90 3.50 5 -8 -1 28.64 4.24 -5 -8 1 34.82 2.31 5 -8 -1 31.57 2.63 5 -8 1 39.70 4.89 -5 -8 -1 49.00 2.35 -5 -8 -1 36.21 4.09 -5 -8 -3 3.45 1.21 5 -8 3 5.86 1.99 -5 -8 -3 7.20 0.80 -5 -9 4 2.87 0.58 5 -9 -4 3.39 0.76 -5 -9 2 49.13 2.31 5 -9 -2 47.21 2.74 5 -9 0 4.55 1.51 -5 -9 0 6.36 0.78 5 -9 2 4.05 1.40 -6 0 10 95.44 3.38 6 0 -10 83.62 4.89 6 0 -8 2.43 1.44 6 0 -6 103.40 7.45 -6 0 4 728.83 16.34 6 0 -4 660.47 18.31 6 0 -2 321.75 12.38 6 0 -2 298.25 9.42 -6 0 0 9.71 2.51 -6 0 0 2.62 4.59 6 0 0 6.23 1.68 -6 0 -2 10.92 2.63 6 0 4 352.41 16.35 -6 0 -4 241.41 11.54 6 0 6 133.65 8.57 -6 -1 9 30.53 2.21 6 1 -9 29.35 3.34 6 -1 -9 28.31 3.59 6 1 -7 8.06 2.11 6 -1 -7 10.43 2.44 -6 -1 5 121.41 6.92 6 1 -5 103.87 6.90 6 -1 -5 99.49 7.50 -6 -1 3 37.23 3.98 6 -1 -3 42.38 4.90 -6 1 3 51.27 13.54 -6 -1 3 51.93 12.93 -6 -1 1 37.62 4.39 -6 1 1 60.61 13.96 -6 -1 1 55.68 11.97 6 1 -1 44.20 3.55 6 -1 -1 40.71 3.63 -6 -1 1 35.65 4.26 -6 -1 -1 4.81 1.87 6 -1 1 2.91 1.34 -6 -1 -1 2.45 1.62 -6 1 -1 2.17 1.31 -6 -1 -3 70.04 6.47 -6 1 -3 70.94 6.31 -6 -1 -3 65.75 6.16 6 1 5 23.79 4.01 6 -1 5 30.47 4.88 6 1 7 8.80 1.70 6 -1 7 6.03 1.70 6 -2 -10 99.63 5.27 6 -2 -8 111.84 7.61 -6 -2 8 126.26 4.60 -6 -2 6 19.32 2.89 6 -2 -6 14.91 3.17 -6 -2 4 46.23 4.38 6 -2 -4 43.52 5.25 -6 -2 2 87.28 6.36 6 -2 -2 84.85 7.09 -6 -2 0 184.46 10.19 6 -2 0 203.93 11.80 6 -2 0 187.27 8.09 -6 -2 0 175.85 9.40 -6 2 0 200.60 10.08 -6 -2 -2 2.80 1.44 -6 -2 -2 2.62 1.13 -6 2 -2 2.00 1.34 -6 -2 -4 16.65 3.18 6 2 4 18.39 3.54 -6 -2 -6 6.13 1.42 6 2 6 2.58 1.32 6 -2 6 4.10 1.53 -6 -3 9 22.26 2.64 6 -3 -9 21.43 2.98 -6 -3 9 24.86 1.70 -6 -3 7 6.75 1.78 6 -3 -7 7.81 2.61 -6 -3 5 37.45 3.91 6 -3 -5 35.27 4.70 -6 -3 3 0.80 0.90 6 -3 -3 2.49 1.69 -6 -3 1 33.50 4.42 6 -3 -1 40.81 3.77 -6 -3 1 34.94 4.05 -6 -3 -1 -1.12 1.55 6 -3 1 -2.47 1.88 6 -3 1 -0.24 0.89 -6 -3 -1 1.18 1.23 -6 3 -1 -0.41 1.02 -6 -3 -3 13.38 2.97 -6 3 -3 12.68 2.56 -6 -3 -5 1.37 0.98 6 -3 5 -0.87 1.41 -6 -4 8 3.35 0.65 -6 -4 8 2.66 1.05 6 -4 -8 1.89 0.73 -6 -4 6 1.12 1.08 6 -4 -6 1.09 1.12 -6 -4 4 1.05 0.89 6 -4 -4 2.20 1.85 -6 -4 2 5.00 1.71 6 -4 -2 6.34 1.59 -6 -4 0 4.93 1.90 6 -4 0 5.25 2.36 6 -4 0 4.48 1.40 -6 4 0 5.92 1.73 -6 -4 -2 1.64 1.56 6 -4 2 1.85 1.51 -6 -4 -2 2.44 1.16 -6 4 -2 0.75 1.10 -6 -4 -4 0.06 1.24 6 -4 4 3.45 2.34 -6 -4 -6 1.34 0.48 6 -4 6 3.33 1.46 -6 -5 7 6.39 1.59 6 -5 -7 6.33 1.58 -6 -5 5 196.11 8.90 6 -5 -5 180.11 10.04 -6 -5 3 31.55 3.89 6 -5 -3 38.08 3.53 -6 -5 1 42.11 5.09 6 -5 -1 43.07 6.17 6 -5 -1 48.60 4.02 -6 -5 -1 -0.03 1.16 6 -5 1 0.51 1.49 6 -5 3 82.28 6.74 -6 -5 -3 79.24 6.60 6 -5 5 19.96 2.66 -6 -5 -5 30.81 3.15 -6 -6 6 16.22 2.28 6 -6 -6 13.19 2.75 -6 -6 4 4.31 1.80 6 -6 -4 2.43 1.69 6 -6 -4 1.90 0.83 -6 -6 2 11.26 2.63 6 -6 -2 11.06 3.65 6 -6 -2 9.92 1.77 -6 -6 0 59.13 5.95 6 -6 0 61.89 6.83 -6 -6 -2 12.75 2.74 6 -6 2 13.74 3.06 -6 -6 -4 1.82 0.99 6 -6 4 0.76 0.72 -6 -7 5 7.43 1.50 6 -7 -5 8.64 2.04 -6 -7 3 0.71 1.22 6 -7 -3 0.69 1.53 -6 -7 1 135.81 7.85 6 -7 -1 147.39 9.48 6 -7 1 285.47 12.33 -6 -7 -1 253.14 10.59 6 -7 3 39.87 3.80 -6 -7 -3 26.95 2.94 -6 -8 4 27.37 2.46 6 -8 -4 29.59 3.13 -6 -8 2 10.19 1.76 6 -8 -2 11.83 2.30 -6 -8 2 17.18 1.34 6 -8 0 38.58 4.07 -6 -8 0 44.25 1.81 -6 -8 0 33.54 3.28 6 -8 2 12.39 2.07 -7 0 7 -0.61 0.51 7 0 -7 -0.91 1.06 7 0 -5 0.10 0.82 7 0 -5 2.44 1.15 7 0 -3 0.25 0.66 7 0 -1 1.18 0.86 -7 0 1 0.89 1.59 -7 0 -1 0.43 1.18 7 0 3 1.59 1.88 -7 0 -3 -0.23 1.06 7 0 5 -1.34 1.04 -7 -1 8 12.00 1.76 7 -1 -8 12.52 2.13 -7 -1 6 98.58 5.91 7 -1 -6 94.07 6.76 -7 -1 4 46.21 4.45 7 -1 -4 42.50 4.80 7 1 -4 40.96 3.15 7 -1 -4 43.34 3.74 -7 -1 2 46.34 4.74 7 1 -2 43.73 3.34 7 -1 -2 42.75 3.71 -7 -1 2 44.65 4.53 -7 1 2 51.41 5.07 7 -1 0 26.81 2.96 -7 1 0 31.88 4.11 -7 -1 0 31.01 3.81 -7 -1 -2 28.58 3.64 -7 1 -2 27.05 3.77 7 -1 4 35.84 4.33 7 1 4 24.14 3.29 -7 -2 7 33.05 3.39 7 -2 -7 29.76 3.69 -7 -2 5 14.39 2.55 7 -2 -5 11.87 2.69 -7 -2 3 7.33 1.97 -7 -2 3 4.95 1.67 7 -2 -3 7.38 1.71 -7 2 1 10.94 2.33 -7 -2 1 10.68 2.59 7 -2 -1 14.75 3.40 7 -2 -1 11.86 2.11 -7 -2 1 11.34 2.38 -7 -2 -1 17.53 3.25 -7 -2 -1 14.22 2.91 -7 2 -1 14.09 2.59 -7 -2 -3 4.27 1.32 7 2 3 4.63 1.76 -7 2 -3 6.05 1.71 7 -2 5 2.67 1.33 -7 -3 8 5.04 1.15 7 -3 -8 4.72 1.29 -7 -3 6 0.26 0.80 7 -3 -6 1.26 1.20 -7 -3 4 2.19 1.31 -7 -3 4 1.30 1.19 7 -3 -4 2.14 1.15 -7 3 2 5.35 1.69 -7 -3 2 6.28 2.22 7 -3 -2 4.91 2.18 7 -3 -2 8.11 1.66 -7 -3 2 2.40 0.96 -7 -3 0 15.49 2.99 7 -3 0 17.49 3.31 7 -3 0 14.83 2.17 -7 -3 0 11.58 2.29 -7 3 0 18.56 3.01 -7 -3 -2 7.68 1.92 -7 3 -2 7.40 1.90 -7 -3 -4 3.11 1.07 7 -3 4 2.68 1.42 -7 -4 7 4.26 1.18 -7 -4 5 3.15 1.07 7 -4 -5 5.95 1.38 -7 -4 3 26.14 3.52 7 -4 -3 28.86 4.49 7 -4 -3 28.82 3.03 -7 4 3 28.09 3.38 -7 -4 1 12.64 2.68 7 -4 -1 14.26 3.32 7 -4 -1 13.18 2.07 -7 4 1 11.27 2.28 -7 -4 -1 -0.23 0.99 7 -4 1 2.92 1.60 -7 4 -1 1.73 1.03 -7 -4 -3 3.46 1.13 7 -4 3 7.01 2.41 -7 -5 6 27.09 2.85 7 -5 -6 31.49 3.77 7 -5 -6 29.69 2.37 -7 -5 4 34.00 3.70 7 -5 -4 38.52 4.82 7 -5 -4 37.38 3.06 -7 5 4 33.76 3.15 -7 -5 2 10.74 2.24 7 -5 -2 10.47 2.72 7 -5 -2 9.06 1.62 -7 -5 0 6.45 1.89 7 -5 0 10.54 2.58 7 -5 2 25.06 2.89 -7 -5 -2 27.26 3.24 -7 -6 5 32.74 3.03 7 -6 -5 33.83 3.65 7 -6 -5 31.27 2.15 -7 -6 3 6.56 1.53 7 -6 -3 6.90 2.06 7 -6 -3 5.72 1.08 -7 -6 1 62.56 4.85 7 -6 -1 62.80 5.62 -7 -6 -1 4.15 1.28 7 -6 1 2.36 1.24 7 -7 -4 4.23 1.15 -7 -7 4 5.63 0.69 -7 -7 2 4.83 1.20 7 -7 -2 6.71 1.73 -7 -7 2 6.33 0.72 -7 -7 0 5.08 1.27 7 -7 0 5.01 1.36 -8 0 6 176.09 6.99 8 0 -4 93.47 4.16 -8 0 4 106.24 6.04 -8 0 2 12.78 2.27 -8 0 0 9.60 1.89 8 0 2 94.74 5.73 8 -1 -5 52.58 3.23 -8 -1 5 50.20 3.78 -8 1 5 48.85 4.12 8 -1 -3 3.10 0.92 -8 -1 3 3.51 1.07 -8 1 3 2.94 1.32 -8 -1 1 11.88 2.06 -8 1 1 13.48 2.45 8 1 1 16.15 2.52 -8 -1 -1 9.82 1.73 -8 1 -1 12.00 2.01 8 -2 -6 21.53 2.88 8 -2 -6 23.95 2.05 -8 2 6 24.48 2.62 -8 2 4 2.00 1.19 -8 -2 4 2.94 1.14 8 -2 -4 1.38 1.18 8 -2 -4 1.82 0.84 -8 -2 4 1.12 0.89 -8 -2 2 78.01 5.04 8 -2 -2 70.00 4.00 -8 -2 2 64.18 4.36 -8 2 2 81.33 5.40 -8 -2 0 31.15 3.02 -8 2 0 33.38 3.33 8 -2 2 10.86 2.25 -8 3 5 8.60 1.64 -8 -3 5 5.90 1.31 8 -3 -5 5.42 1.63 8 -3 -5 8.87 1.36 -8 -3 3 4.27 1.27 8 -3 -3 1.80 0.94 8 -3 -3 2.14 0.54 -8 3 3 4.38 1.26 -8 -3 1 8.49 1.70 -8 -3 1 8.08 1.48 -8 3 1 9.98 1.97 -8 3 -1 2.05 0.95 -8 -4 4 0.71 0.62 8 -4 -4 0.55 0.96 8 -4 -4 0.01 0.37 -8 4 4 -0.36 0.50 -8 -4 2 3.83 1.20 8 -4 -2 2.29 1.22 -8 4 2 1.48 0.71 -8 -4 0 2.52 1.03 0 0 0 0.00 0.00 TITL 20190512d in I2/a REM I2/a (#15 in standard setting) CELL 1.54184 7.166301 9.858939 9.864951 90.0000 100.2858 90.0000 ZERR 13.00 0.000517 0.000527 0.000594 0.0000 0.0067 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H B O UNIT 13.00 13.00 13.00 13.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 53529 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.089 _oxdiff_exptl_absorpt_empirical_full_min 0.284 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -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 O1 O -0.5184(5) -0.1936(2) -0.6198(3) 0.0233(8) Uani 1 1 d . . . . . H1 H -0.5172 -0.2425 -0.6868 0.035 Uiso 1 1 calc GR . . . . C4 C -0.5833(7) -0.5043(4) -0.6206(4) 0.0196(9) Uani 1 1 d . . . . . H4 H -0.6388 -0.4580 -0.6998 0.024 Uiso 1 1 calc R . . . . C3 C -0.5835(7) -0.6451(3) -0.6199(4) 0.0196(10) Uani 1 1 d . . . . . H3 H -0.6403 -0.6926 -0.6979 0.023 Uiso 1 1 calc R . . . . O2 O -0.4714(5) -0.2055(2) -0.3797(3) 0.0204(8) Uani 1 1 d . . . . . H2 H -0.4766 -0.1233 -0.3928 0.031 Uiso 1 1 calc GR . . . . C5 C -0.5002(8) -0.4309(3) -0.5034(6) 0.0185(8) Uani 1 1 d . . . . . C2 C -0.4981(9) -0.7157(3) -0.5014(6) 0.0199(8) Uani 1 1 d . . . . . C1 C -0.5001(10) -0.8648(3) -0.5024(5) 0.0225(8) Uani 1 1 d . . . . . H1A H -0.5612 -0.9092 -0.5812 0.027 Uiso 1 1 calc R . . . . B1 B -0.4971(10) -0.2712(4) -0.5034(6) 0.0201(8) Uani 1 1 d . . . . . C7 C -0.4165(7) -0.6439(3) -0.3838(4) 0.0186(10) Uani 1 1 d . . . . . H7 H -0.3614 -0.6903 -0.3047 0.022 Uiso 1 1 calc R . . . . O3 O -0.4247(5) -0.9331(2) -0.4039(3) 0.0254(7) Uani 1 1 d . . . . . C6 C -0.4177(7) -0.5035(3) -0.3850(4) 0.0180(9) Uani 1 1 d . . . . . H6 H -0.3631 -0.4564 -0.3061 0.022 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.043(2) 0.0146(11) 0.0153(13) -0.0004(10) 0.0137(13) -0.0013(12) C4 0.027(2) 0.0197(16) 0.014(2) 0.0029(15) 0.0085(19) 0.0016(16) C3 0.025(2) 0.0191(16) 0.017(2) -0.0025(14) 0.009(2) -0.0016(16) O2 0.0360(19) 0.0111(10) 0.0165(14) 0.0008(10) 0.0113(12) -0.0003(11) C5 0.0242(16) 0.0177(16) 0.0164(16) 0.0009(17) 0.0115(13) 0.002(2) C2 0.0295(17) 0.0161(15) 0.0178(16) -0.0003(16) 0.0141(13) -0.0007(19) C1 0.0338(17) 0.0182(16) 0.0180(15) -0.0072(17) 0.0112(12) -0.004(2) B1 0.0270(18) 0.0200(18) 0.0160(17) -0.001(2) 0.0107(13) 0.003(2) C7 0.030(3) 0.0182(16) 0.0101(17) 0.0026(15) 0.0095(19) 0.0016(17) O3 0.0431(17) 0.0151(10) 0.0193(14) 0.0033(10) 0.0095(12) 0.0011(11) C6 0.026(2) 0.0169(15) 0.014(2) -0.0022(16) 0.0104(18) 0.0005(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 B1 O1 H1 109.5 . . ? C3 C4 H4 119.6 . . ? C3 C4 C5 120.8(4) . . ? C5 C4 H4 119.6 . . ? C4 C3 H3 120.0 . . ? C4 C3 C2 120.0(4) . . ? C2 C3 H3 120.0 . . ? B1 O2 H2 109.5 . . ? C4 C5 B1 121.3(4) . . ? C4 C5 C6 118.4(3) . . ? C6 C5 B1 120.3(5) . . ? C3 C2 C1 119.2(5) . . ? C7 C2 C3 119.8(3) . . ? C7 C2 C1 121.0(5) . . ? C2 C1 H1A 118.6 . . ? O3 C1 C2 122.8(5) . . ? O3 C1 H1A 118.6 . . ? O1 B1 C5 124.1(4) . . ? O2 B1 O1 117.6(3) . . ? O2 B1 C5 118.3(4) . . ? C2 C7 H7 120.0 . . ? C6 C7 C2 119.9(4) . . ? C6 C7 H7 120.0 . . ? C5 C6 H6 119.4 . . ? C7 C6 C5 121.1(4) . . ? C7 C6 H6 119.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 H1 0.8200 . ? O1 B1 1.365(6) . ? C4 H4 0.9300 . ? C4 C3 1.388(5) . ? C4 C5 1.404(7) . ? C3 H3 0.9300 . ? C3 C2 1.404(8) . ? O2 H2 0.8200 . ? O2 B1 1.365(6) . ? C5 B1 1.574(4) . ? C5 C6 1.407(7) . ? C2 C1 1.470(4) . ? C2 C7 1.395(7) . ? C1 H1A 0.9300 . ? C1 O3 1.226(6) . ? C7 H7 0.9300 . ? C7 C6 1.384(5) . ? C6 H6 0.9300 . ?