#------------------------------------------------------------------------------ #$Date: 2019-12-18 15:44:56 +0000 (Wed, 18 Dec 2019) $ #$Revision: 245326 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500072.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_3500072 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _publ_section_title ; 2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane ; _journal_name_full 'Personal communication to COD' _journal_year 2019 _chemical_formula_moiety 'C18 H12 B3 F3 O3' _chemical_formula_sum 'C18 H12 B3 F3 O3' _chemical_formula_weight 365.71 _chemical_name_systematic 2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2017-02-09 _audit_creation_method ; Olex2 1.2 (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) ; _cell_angle_alpha 90 _cell_angle_beta 97.142(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8295(2) _cell_length_b 20.8392(8) _cell_length_c 10.4262(4) _cell_measurement_reflns_used 9959 _cell_measurement_temperature 150 _cell_measurement_theta_max 60.650 _cell_measurement_theta_min 3.691 _cell_volume 825.59(6) _computing_cell_refinement ; SAINT (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _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 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 150 _diffrn_detector 'CMOS Area detector' _diffrn_detector_area_resol_mean 10.24 _diffrn_detector_type 'Bruker Photon 100 CMOS Detector' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Venture Metaljet' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios MX Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0548 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 21204 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 60.573 _diffrn_reflns_theta_min 3.691 _diffrn_source 'Metal Jet' _diffrn_source_target Ga _diffrn_source_type 'Gallium Liquid Metal Jet Source' _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_T_max 0.7519 _exptl_absorpt_correction_T_min 0.5696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0839 after correction. The Ratio of minimum to maximum transmission is 0.7575. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light Colorless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary Colorless _exptl_crystal_density_diffrn 1.471 _exptl_crystal_description block _exptl_crystal_F_000 372 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector, a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode. ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 0.328 _refine_diff_density_min -0.296 _refine_diff_density_rms 0.059 _refine_ls_extinction_coef 0.0097(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 1917 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.132 _refine_ls_R_factor_all 0.0624 _refine_ls_R_factor_gt 0.0555 _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^)+(0.0662P)^2^+0.4944P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1531 _refine_ls_wR_factor_ref 0.1582 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1653 _reflns_number_total 1917 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file boroxf.cif _cod_data_source_block boroxf _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Added Title ; _cod_database_code 3500072 _cod_database_fobs_code 3500072 _shelx_shelxl_version_number 2016/6 _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 ; ; _shelx_res_file ; TITL boroxf_a.res in P2(1)/m boroxf.res created by SHELXL-2016/6 at 12:56:21 on 09-Feb-2017 REM Old TITL boroxf in P2(1)/m REM SHELXT solution in P2(1)/m REM R1 0.177, Rweak 0.013, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C21 O5 F CELL 1.34139 3.8295 20.8392 10.4262 90 97.142 90 ZERR 2 0.0002 0.0008 0.0004 0 0.002 0 LATT 1 SYMM -X,0.5+Y,-Z SFAC C H B F O DISP B 0.007 0.003 27.205 DISP C 0.014 0.007 57.748 DISP F 0.058 0.041 317.629 DISP H -0 0 0.648 DISP O 0.039 0.025 193.954 UNIT 36 24 6 6 6 L.S. 30 PLAN 10 TEMP -123 BOND $H list 4 fmap 2 acta OMIT -4 1 7 OMIT 3 1 3 OMIT -2 0 3 OMIT -3 2 5 OMIT -4 0 1 OMIT -2 1 9 OMIT -4 1 6 OMIT -3 9 5 OMIT -4 0 2 OMIT 3 0 5 OMIT -4 2 6 REM REM REM WGHT 0.066200 0.494400 EXTI 0.009673 FVAR 0.76400 O1 5 0.068777 0.750000 0.346685 10.50000 0.03939 0.04331 = 0.02203 0.00000 -0.00239 0.00000 C1 1 -0.113222 0.514931 0.205691 11.00000 0.04819 0.04360 = 0.03151 -0.00799 0.00129 -0.00228 F1 4 -0.209852 0.458758 0.144609 11.00000 0.07841 0.04579 = 0.04676 -0.01266 -0.01167 -0.00230 B1 3 0.188820 0.692376 0.400638 11.00000 0.03297 0.04601 = 0.01782 -0.00048 0.00355 0.00009 O2 5 0.409304 0.692788 0.515815 11.00000 0.04119 0.04266 = 0.01859 -0.00010 -0.00073 0.00101 F2 4 1.342317 0.750000 1.065988 10.50000 0.05104 0.05806 = 0.01970 0.00000 -0.00816 0.00000 C2 1 -0.217161 0.571598 0.144947 11.00000 0.04320 0.05155 = 0.02199 -0.00305 -0.00319 -0.00054 B2 3 0.510489 0.750000 0.576256 10.50000 0.03658 0.04402 = 0.01957 0.00000 0.00486 0.00000 C3 1 -0.122239 0.628320 0.209314 11.00000 0.03881 0.04380 = 0.02193 0.00093 0.00119 0.00182 C4 1 0.077999 0.628427 0.331475 11.00000 0.03175 0.04434 = 0.01955 -0.00081 0.00290 -0.00068 C5 1 0.178446 0.569184 0.388054 11.00000 0.04109 0.04706 = 0.02147 0.00103 -0.00063 -0.00040 C6 1 0.082058 0.511887 0.325833 11.00000 0.04742 0.04169 = 0.03176 0.00207 0.00100 0.00288 C7 1 0.745374 0.750000 0.708643 10.50000 0.03374 0.04210 = 0.01928 0.00000 0.00353 0.00000 C8 1 0.850488 0.692452 0.771110 11.00000 0.03860 0.04205 = 0.02138 -0.00209 0.00169 -0.00056 C9 1 1.050923 0.691839 0.891539 11.00000 0.04136 0.04168 = 0.02303 0.00303 0.00080 0.00314 C10 1 1.143362 0.750000 0.948282 10.50000 0.03547 0.05057 = 0.01622 0.00000 -0.00016 0.00000 H2 2 -0.368908 0.570111 0.060412 11.00000 0.05639 H3 2 -0.193321 0.669515 0.170747 11.00000 0.03733 H5 2 0.332524 0.568773 0.473921 11.00000 0.04579 H6 2 0.159310 0.470576 0.363161 11.00000 0.05206 H8 2 0.785414 0.651344 0.730087 11.00000 0.04061 H9 2 1.123809 0.652104 0.935130 11.00000 0.04320 HKLF 4 REM boroxf_a.res in P2(1)/m REM R1 = 0.0555 for 1653 Fo > 4sig(Fo) and 0.0624 for all 1917 data REM 155 parameters refined using 0 restraints END WGHT 0.0662 0.4941 REM Highest difference peak 0.328, deepest hole -0.296, 1-sigma level 0.059 Q1 1 0.1180 0.6625 0.3617 11.00000 0.05 0.33 Q2 1 0.6388 0.7500 0.6485 10.50000 0.05 0.31 Q3 1 0.3119 0.7500 0.3386 10.50000 0.05 0.25 Q4 1 -0.1621 0.7500 0.3382 10.50000 0.05 0.23 Q5 1 1.6154 0.7500 1.0630 10.50000 0.05 0.21 Q6 1 1.0654 0.7500 1.0792 10.50000 0.05 0.19 Q7 1 -0.4945 0.5725 0.2274 11.00000 0.05 0.19 Q8 1 0.2556 0.7500 0.6679 10.50000 0.05 0.18 Q9 1 -0.4759 0.6339 0.2147 11.00000 0.05 0.18 Q10 1 0.6150 0.6745 0.7656 11.00000 0.05 0.17 ; _shelx_res_checksum 55462 _shelx_hkl_file ; -1 0 0 3244.68 204.98 1 0 0 3095.79 204.98 1 0 0 3321.17 205.08 1 0 0 2763.92 204.98 -2 0 0 108.59 7.70 -2 0 0 118.59 7.50 -2 0 0 111.99 7.50 2 0 0 120.59 7.50 -2 0 0 111.09 7.50 -2 0 0 122.59 7.70 -2 0 0 94.89 7.40 -2 0 0 108.29 7.60 -2 0 0 102.19 7.40 2 0 0 102.69 7.40 2 0 0 123.29 7.50 3 0 0 240.08 17.60 3 0 0 292.37 17.60 -3 0 0 226.88 17.40 -3 0 0 238.58 17.80 -3 0 0 267.57 17.70 -3 0 0 288.57 17.50 -3 0 0 274.77 17.50 -3 0 0 253.17 17.70 -3 0 0 273.97 17.60 -4 0 0 44.80 3.40 -4 0 0 36.80 3.90 -4 0 0 50.09 4.10 -4 0 0 52.79 3.40 -4 0 0 43.20 4.10 -4 0 0 39.60 4.20 0 -1 0 0.00 0.10 0 -1 0 0.00 0.10 0 -1 0 0.00 0.10 0 1 0 0.00 0.10 0 1 0 0.00 0.10 0 1 0 0.00 0.10 1 -1 0 567.34 37.40 1 -1 0 636.84 37.40 1 -1 0 546.65 37.40 -1 -1 0 478.65 37.40 -1 -1 0 568.04 37.40 1 1 0 505.35 37.40 1 1 0 654.33 37.40 -2 -1 0 17.80 1.70 -2 -1 0 18.00 1.50 -2 -1 0 20.50 1.90 2 -1 0 16.10 1.40 2 -1 0 16.60 1.50 -2 -1 0 19.70 1.50 -2 -1 0 20.90 1.40 -2 -1 0 18.00 1.40 -2 1 0 19.40 2.00 -2 1 0 19.60 1.50 2 1 0 20.40 1.50 -2 1 0 17.30 1.40 2 1 0 19.00 1.40 -3 -1 0 146.09 10.70 -3 -1 0 178.38 10.90 3 -1 0 136.19 10.90 -3 -1 0 150.98 11.00 -3 -1 0 173.58 10.70 3 -1 0 166.38 10.90 -3 -1 0 165.38 11.00 -3 -1 0 164.18 10.90 -3 -1 0 166.58 10.80 -3 1 0 168.38 10.80 -3 1 0 138.89 11.00 -3 1 0 139.09 10.70 -3 1 0 164.28 10.80 -3 1 0 143.09 11.10 3 1 0 160.68 10.90 -3 1 0 160.58 11.00 -3 1 0 160.78 10.90 -3 1 0 172.28 10.70 3 1 0 173.58 10.90 -4 -1 0 16.80 2.70 -4 -1 0 11.50 2.20 -4 1 0 14.80 1.70 -4 1 0 9.80 2.10 -4 1 0 9.50 2.10 -4 1 0 10.10 2.00 -4 1 0 8.20 2.40 -4 1 0 14.60 1.50 0 -2 0 563.94 36.30 0 -2 0 614.04 36.30 0 -2 0 516.95 36.30 0 -2 0 583.44 36.30 0 -2 0 565.24 36.30 0 2 0 535.55 36.30 0 2 0 513.85 36.30 0 2 0 506.55 36.30 1 -2 0 349.87 26.40 -1 -2 0 465.65 26.50 1 -2 0 394.56 26.50 1 2 0 394.96 26.50 1 2 0 396.26 26.50 2 -2 0 162.58 10.60 -2 -2 0 176.28 10.70 -2 -2 0 154.98 10.70 2 -2 0 144.69 10.50 -2 -2 0 172.58 10.50 -2 -2 0 155.28 10.50 -2 -2 0 162.98 10.40 -2 -2 0 165.78 10.50 -2 -2 0 174.68 10.50 -2 -2 0 148.99 10.60 2 -2 0 145.09 10.40 2 -2 0 149.59 10.50 -2 -2 0 137.19 10.50 -2 -2 0 164.88 10.50 2 2 0 164.58 10.50 -2 2 0 173.98 10.70 -2 2 0 156.58 10.70 -2 2 0 154.68 10.50 -2 2 0 133.59 10.40 -2 2 0 167.48 10.50 2 2 0 168.98 10.50 -2 2 0 133.99 10.60 -2 2 0 144.29 10.50 -2 2 0 135.79 10.40 2 2 0 179.48 10.50 2 2 0 152.58 10.50 -3 -2 0 36.60 2.90 3 -2 0 37.20 3.20 -3 -2 0 34.20 3.00 3 -2 0 34.30 3.30 -3 -2 0 42.10 3.50 -3 -2 0 46.40 3.10 -3 -2 0 42.50 2.90 -3 -2 0 42.20 3.00 -3 2 0 34.20 3.20 -3 2 0 46.90 3.10 3 2 0 46.20 3.70 -3 2 0 44.60 2.90 -3 2 0 38.10 3.40 -3 2 0 38.20 3.70 -3 2 0 44.70 3.40 3 2 0 44.00 3.40 -3 2 0 36.10 2.90 -4 -2 0 2.50 1.60 -4 -2 0 4.40 1.20 -4 -2 0 4.50 1.10 -4 -2 0 0.90 1.80 -4 -2 0 5.10 2.20 -4 -2 0 1.30 1.80 -4 2 0 1.60 1.60 -4 2 0 4.30 2.10 -4 2 0 0.50 1.90 -4 2 0 3.60 1.10 -4 2 0 2.80 1.00 0 -3 0 0.10 0.10 0 -3 0 0.00 0.10 0 -3 0 0.00 0.20 0 3 0 -0.10 0.20 0 3 0 0.00 0.10 -1 -3 0 54.69 3.20 -1 -3 0 50.19 3.20 -1 -3 0 43.70 3.20 1 -3 0 43.20 3.10 1 -3 0 42.00 3.20 1 -3 0 40.90 3.10 -1 -3 0 51.49 3.20 1 3 0 43.80 3.20 1 3 0 43.20 3.10 1 3 0 54.99 3.20 2 -3 0 34.50 2.90 -2 -3 0 40.80 2.80 -2 -3 0 43.30 2.80 -2 -3 0 44.30 2.90 -2 -3 0 39.00 2.80 -2 -3 0 40.90 3.10 2 -3 0 37.80 2.80 -2 -3 0 42.90 3.00 -2 -3 0 40.90 2.90 2 -3 0 39.30 3.00 2 -3 0 35.80 2.90 -2 -3 0 43.20 2.80 -2 -3 0 43.50 2.90 -2 -3 0 42.40 2.90 -2 -3 0 44.40 3.20 -2 3 0 40.70 2.90 2 3 0 41.00 2.90 -2 3 0 37.90 2.80 -2 3 0 38.60 2.90 -2 3 0 40.20 3.30 -2 3 0 33.60 2.80 -2 3 0 38.30 3.10 2 3 0 46.90 2.90 2 3 0 46.80 2.90 2 3 0 45.10 2.90 -2 3 0 42.10 3.20 -3 -3 0 53.59 3.60 -3 -3 0 53.19 3.70 -3 -3 0 57.39 3.70 -3 -3 0 58.19 4.00 -3 -3 0 43.10 3.60 -3 -3 0 45.20 3.60 3 -3 0 52.59 4.00 3 -3 0 45.30 3.90 -3 -3 0 55.19 4.00 -3 -3 0 50.99 4.10 -3 3 0 50.19 4.10 -3 3 0 45.00 3.60 -3 3 0 51.99 4.10 -3 3 0 51.89 3.70 -3 3 0 54.09 3.90 -3 3 0 47.50 4.30 -4 -3 0 2.90 1.60 -4 -3 0 2.40 2.00 -4 -3 0 1.10 1.60 -4 -3 0 3.30 1.10 -4 -3 0 2.60 1.80 -4 -3 0 1.40 1.80 -4 -3 0 -0.60 1.30 -4 3 0 1.50 1.60 -4 3 0 0.90 1.00 -4 3 0 0.80 1.00 -4 3 0 -2.60 1.90 -4 3 0 2.20 1.90 0 -4 0 2635.44 162.38 0 -4 0 2436.56 162.38 0 -4 0 2199.48 162.38 0 -4 0 2584.64 162.38 0 4 0 2448.46 162.38 -1 -4 0 2.50 0.50 1 -4 0 2.10 0.40 -1 -4 0 2.10 0.40 -1 -4 0 2.10 0.40 1 4 0 1.80 0.30 1 4 0 2.90 0.50 1 4 0 2.20 0.40 -1 4 0 2.10 0.40 -2 -4 0 3.10 1.00 -2 -4 0 5.10 1.10 -2 -4 0 5.30 0.70 -2 -4 0 4.00 0.70 2 -4 0 5.50 1.00 -2 -4 0 3.20 0.50 -2 -4 0 3.50 0.70 2 -4 0 2.80 0.80 -2 -4 0 4.60 0.70 2 -4 0 4.20 0.50 -2 -4 0 4.20 0.70 -2 -4 0 4.10 0.80 -2 -4 0 5.40 1.10 -2 -4 0 4.00 0.70 -2 -4 0 3.90 0.80 -2 4 0 5.10 1.30 -2 4 0 3.80 0.70 -2 4 0 4.70 0.90 -2 4 0 2.40 0.70 -2 4 0 3.60 0.70 2 4 0 3.90 0.70 -2 4 0 5.60 1.00 -2 4 0 4.40 0.70 -3 -4 0 2.90 1.40 -3 -4 0 2.10 0.90 -3 -4 0 0.70 0.60 3 -4 0 1.00 1.30 -3 -4 0 0.30 0.70 3 -4 0 -0.20 1.10 -3 -4 0 0.80 0.90 -3 -4 0 1.30 1.20 -3 -4 0 1.80 1.10 -3 4 0 -0.10 0.80 -3 4 0 0.70 0.60 -3 4 0 2.40 1.40 -3 4 0 1.50 1.50 -3 4 0 1.50 0.70 -3 4 0 0.80 1.30 -4 -4 0 0.10 1.80 -4 -4 0 2.30 1.80 -4 -4 0 6.80 2.20 -4 -4 0 2.50 1.20 -4 -4 0 1.60 1.10 -4 4 0 0.10 1.10 -4 4 0 2.10 1.90 -4 4 0 3.00 1.80 -4 4 0 0.70 0.90 -4 4 0 1.70 1.90 0 -5 0 0.30 0.30 0 5 0 0.50 0.20 -1 -5 0 652.83 40.00 -1 -5 0 564.44 40.00 -1 -5 0 655.93 40.00 1 -5 0 640.04 40.00 -1 -5 0 666.73 40.00 1 -5 0 578.14 40.00 -1 5 0 522.95 39.90 1 5 0 665.83 40.00 1 5 0 678.73 40.00 1 5 0 559.84 39.90 1 5 0 548.35 40.00 -1 5 0 519.95 39.90 -2 -5 0 86.39 6.20 2 -5 0 94.89 6.30 -2 -5 0 92.89 6.10 -2 -5 0 97.29 6.20 -2 -5 0 87.49 6.20 -2 -5 0 92.09 6.20 -2 -5 0 96.29 6.30 -2 -5 0 91.19 6.10 -2 -5 0 84.79 6.30 2 -5 0 93.99 6.10 -2 -5 0 91.59 6.20 2 -5 0 83.39 6.20 -2 -5 0 98.79 6.40 -2 -5 0 93.49 6.20 -2 -5 0 81.59 6.10 -2 5 0 94.59 6.50 -2 5 0 92.29 6.20 2 5 0 95.09 6.10 -2 5 0 79.99 6.10 -2 5 0 85.79 6.40 -2 5 0 96.59 6.20 -2 5 0 97.89 6.40 2 5 0 94.89 6.20 2 5 0 94.39 6.10 -2 5 0 81.69 6.30 -3 -5 0 0.80 1.10 -3 -5 0 1.80 0.90 3 -5 0 1.60 1.30 -3 -5 0 3.90 1.50 -3 -5 0 3.30 0.70 3 -5 0 2.80 1.40 -3 -5 0 4.20 1.30 -3 -5 0 0.40 0.80 -3 -5 0 -0.60 0.90 -3 5 0 3.10 1.20 -3 5 0 1.20 1.60 -3 5 0 3.30 1.30 -3 5 0 1.50 0.70 -3 5 0 1.00 1.50 -3 5 0 0.40 0.80 -3 5 0 2.40 0.70 -4 -5 0 2.50 1.60 -4 -5 0 1.60 1.20 -4 -5 0 0.90 1.70 -4 -5 0 3.40 2.20 -4 -5 0 2.50 1.10 -4 -5 0 1.70 1.60 -4 5 0 4.70 1.70 -4 5 0 3.40 1.10 -4 5 0 1.70 2.00 -4 5 0 1.70 0.90 0 -6 0 0.60 0.30 0 -6 0 0.90 0.30 0 -6 0 0.80 0.30 0 6 0 0.90 0.30 0 6 0 0.70 0.30 -1 -6 0 215.48 16.30 1 -6 0 246.58 16.30 -1 -6 0 255.17 16.30 -1 -6 0 228.48 16.40 1 -6 0 261.37 16.30 -1 -6 0 247.68 16.30 -1 -6 0 255.07 16.30 1 -6 0 281.57 16.40 -1 6 0 207.48 16.30 1 6 0 255.87 16.30 1 6 0 249.08 16.30 -2 -6 0 147.49 10.80 2 -6 0 166.48 10.60 -2 -6 0 169.38 10.60 -2 -6 0 158.48 10.60 -2 -6 0 148.79 10.60 2 -6 0 163.28 10.80 -2 -6 0 158.18 10.70 2 -6 0 156.68 10.60 -2 -6 0 171.78 10.70 -2 -6 0 163.98 10.70 -2 -6 0 149.69 10.70 -2 -6 0 163.18 10.70 -2 -6 0 157.78 10.80 -2 -6 0 158.78 10.60 -2 -6 0 141.69 10.60 -2 6 0 156.48 10.70 -2 6 0 166.68 10.60 -2 6 0 152.48 10.80 -2 6 0 180.48 10.90 2 6 0 156.08 10.70 -2 6 0 166.08 10.90 2 6 0 164.88 10.60 -2 6 0 181.78 10.70 -2 6 0 135.09 10.60 -2 6 0 136.79 10.60 -2 6 0 165.78 10.90 3 -6 0 -0.40 1.40 -3 -6 0 -1.50 1.00 -3 -6 0 1.70 1.60 -3 -6 0 0.60 1.10 -3 -6 0 2.00 0.80 3 -6 0 -0.90 1.20 -3 -6 0 0.40 0.80 -3 -6 0 -0.10 0.70 -3 -6 0 0.70 0.70 -3 -6 0 1.20 1.30 -3 6 0 -1.20 1.40 -3 6 0 0.70 0.60 -3 6 0 1.40 1.60 3 6 0 2.30 1.50 -3 6 0 0.00 1.40 -4 -6 0 18.50 2.20 -4 -6 0 19.90 3.50 -4 -6 0 15.10 2.40 -4 -6 0 16.60 2.10 -4 6 0 22.30 2.10 -4 6 0 19.60 3.00 -4 6 0 23.00 1.90 -4 6 0 23.00 2.80 -4 6 0 18.90 3.30 0 -7 0 -0.10 0.20 0 -7 0 -0.30 0.30 0 -7 0 -0.10 0.20 0 -7 0 0.20 0.20 0 7 0 0.40 0.30 0 7 0 0.00 0.20 -1 -7 0 157.08 11.00 -1 -7 0 154.08 11.00 -1 -7 0 143.79 11.00 1 -7 0 187.38 11.10 1 -7 0 179.58 11.00 -1 -7 0 181.18 11.00 1 -7 0 181.88 11.00 -1 -7 0 184.18 11.10 -1 -7 0 154.38 11.00 -1 -7 0 172.38 11.00 -1 7 0 177.28 11.20 -1 7 0 168.68 11.10 1 7 0 162.88 11.00 -1 7 0 144.49 11.00 -1 7 0 159.18 11.00 -1 7 0 164.98 11.10 -1 7 0 138.49 11.00 1 7 0 168.38 11.10 -2 -7 0 15.70 1.60 -2 -7 0 16.80 1.30 -2 -7 0 14.60 1.40 2 -7 0 18.60 1.60 -2 -7 0 15.70 1.40 -2 -7 0 11.70 2.30 -2 -7 0 15.20 1.30 -2 -7 0 16.90 1.50 2 -7 0 18.20 1.40 2 -7 0 17.70 1.40 -2 -7 0 17.60 1.40 -2 7 0 14.50 1.50 -2 7 0 16.90 1.40 2 7 0 14.60 1.50 -2 7 0 19.10 1.70 -2 7 0 18.10 2.30 -3 -7 0 12.00 1.40 -3 -7 0 14.50 2.30 -3 -7 0 13.60 2.50 -3 -7 0 13.00 1.40 -3 -7 0 16.60 1.50 -3 -7 0 17.10 1.50 -3 -7 0 11.40 1.80 3 -7 0 12.70 1.60 -3 7 0 16.10 1.30 -3 7 0 13.10 2.10 3 7 0 11.80 2.80 -3 7 0 15.20 2.30 -3 7 0 12.20 1.60 -3 7 0 12.50 2.30 -4 -7 0 15.50 2.00 -4 -7 0 23.80 2.40 -4 -7 0 19.00 2.90 -4 -7 0 10.60 3.90 -4 -7 0 17.30 2.20 -4 7 0 22.00 1.80 -4 7 0 17.50 2.10 -4 7 0 20.30 2.80 -4 7 0 21.20 3.30 -4 7 0 15.90 3.00 0 -8 0 39.60 2.70 0 -8 0 38.60 2.80 0 -8 0 43.00 2.80 0 -8 0 41.10 2.80 0 8 0 36.60 2.80 0 8 0 42.80 2.80 -1 -8 0 206.08 14.90 1 -8 0 244.38 14.90 1 -8 0 219.88 14.90 -1 -8 0 209.08 14.90 -1 -8 0 224.18 14.90 -1 -8 0 250.37 14.90 1 -8 0 250.47 15.00 -1 -8 0 211.68 14.90 1 -8 0 240.08 14.90 -1 -8 0 247.48 14.90 -1 -8 0 220.18 14.90 -1 -8 0 218.48 14.90 -1 8 0 194.68 14.90 -1 8 0 228.88 15.00 -1 8 0 228.38 14.90 -1 8 0 232.38 15.10 -1 8 0 210.28 14.90 1 8 0 226.68 14.90 -1 8 0 188.98 15.00 -1 8 0 232.48 14.90 2 -8 0 176.78 11.60 -2 -8 0 180.98 11.60 -2 -8 0 165.58 11.60 -2 -8 0 162.18 11.60 -2 -8 0 171.08 11.60 -2 -8 0 160.98 11.60 2 -8 0 176.18 11.70 -2 -8 0 155.88 11.70 -2 -8 0 171.58 11.60 2 -8 0 168.88 11.50 -2 -8 0 176.28 11.60 -2 8 0 178.88 11.80 2 8 0 164.78 11.60 -2 8 0 168.88 11.50 -2 8 0 188.98 11.60 -2 8 0 186.88 11.60 -2 8 0 172.08 11.60 -2 8 0 180.18 11.90 -2 8 0 186.58 11.90 -2 8 0 168.58 11.60 3 -8 0 29.70 2.60 -3 -8 0 37.30 3.50 -3 -8 0 38.50 2.70 -3 -8 0 33.10 2.80 -3 -8 0 28.90 2.50 -3 -8 0 28.80 2.60 -3 -8 0 35.60 2.60 -3 8 0 29.00 3.10 -3 8 0 29.60 3.30 -3 8 0 31.50 2.70 -3 8 0 38.20 2.50 -3 8 0 38.60 3.30 -4 -8 0 9.20 2.00 -4 -8 0 6.30 1.20 -4 -8 0 6.90 1.30 -4 8 0 10.60 1.70 -4 8 0 7.30 2.00 -4 8 0 8.00 2.50 0 -9 0 0.40 0.30 0 -9 0 0.50 0.40 0 -9 0 0.20 0.50 0 -9 0 0.30 0.30 0 -9 0 0.10 0.30 0 9 0 0.10 0.50 1 -9 0 32.20 2.30 1 -9 0 34.10 2.30 -1 -9 0 28.40 2.40 -1 -9 0 33.20 2.30 -1 -9 0 28.00 2.30 -1 -9 0 32.90 2.30 1 -9 0 33.70 2.40 1 -9 0 35.80 2.20 1 -9 0 35.40 2.40 -1 -9 0 31.30 2.30 -1 -9 0 31.40 2.30 -1 -9 0 34.30 2.30 -1 -9 0 34.70 2.40 -1 -9 0 29.50 2.30 -1 9 0 31.20 2.30 -1 9 0 32.70 2.40 1 9 0 32.00 2.40 -1 9 0 31.70 2.30 -1 9 0 35.10 2.50 -1 9 0 32.60 2.40 -1 9 0 31.10 2.90 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0.50 -1 10 0 1.30 1.30 -1 10 0 2.60 0.70 1 10 0 1.70 0.40 -2 -10 0 114.39 8.20 -2 -10 0 125.59 8.20 -2 -10 0 122.19 8.20 2 -10 0 127.69 8.10 -2 -10 0 117.99 8.20 2 -10 0 112.89 8.30 -2 -10 0 122.59 8.10 2 -10 0 115.19 8.20 -2 -10 0 117.39 8.20 -2 -10 0 103.59 8.20 -2 -10 0 120.09 8.10 -2 10 0 139.99 8.70 -2 10 0 117.89 8.20 -2 10 0 123.09 8.40 2 10 0 105.39 8.20 -2 10 0 121.59 8.20 -2 10 0 129.79 8.20 -2 10 0 124.29 8.10 -2 10 0 129.89 8.10 -2 10 0 125.39 8.50 3 -10 0 0.90 0.80 -3 -10 0 -0.80 1.20 -3 -10 0 -1.50 1.00 -3 -10 0 0.70 0.80 -3 -10 0 0.00 0.80 -3 -10 0 -0.90 0.70 -3 10 0 1.10 0.70 -3 10 0 0.00 0.60 -3 10 0 2.00 1.50 -3 10 0 -0.70 1.50 -3 10 0 -0.70 1.80 -3 10 0 2.50 1.60 -3 10 0 0.40 0.90 -4 -10 0 9.60 1.50 -4 -10 0 9.10 1.80 -4 -10 0 13.10 2.70 -4 10 0 11.80 1.60 -4 10 0 11.00 2.40 -4 10 0 9.20 2.50 0 -11 0 -0.40 0.30 0 -11 0 0.30 0.60 0 -11 0 -0.10 0.30 0 -11 0 -0.20 0.40 0 11 0 0.10 0.30 0 11 0 0.20 0.50 -1 -11 0 -0.70 0.60 1 -11 0 -0.10 0.40 -1 -11 0 0.30 0.60 -1 -11 0 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1.20 -3 13 0 3.00 2.00 -3 13 0 6.20 1.20 -4 -13 0 2.80 1.30 -4 -13 0 3.10 1.20 -4 -13 0 5.50 2.30 -4 13 0 1.70 1.00 -4 13 0 3.40 1.50 -4 13 0 -0.10 3.20 -4 13 0 1.50 2.20 0 -14 0 193.58 13.30 0 -14 0 210.78 13.40 0 -14 0 199.38 13.40 0 -14 0 188.58 13.30 0 -14 0 213.08 13.40 0 -14 0 193.58 13.40 0 14 0 209.68 13.60 0 14 0 195.38 13.40 0 14 0 195.28 13.40 -1 -14 0 12.60 1.30 -1 -14 0 10.70 1.20 -1 -14 0 8.90 1.30 -1 -14 0 11.30 1.30 -1 -14 0 8.00 1.20 -1 -14 0 11.20 1.20 -1 -14 0 11.60 1.10 1 -14 0 11.10 1.40 1 -14 0 11.50 1.30 -1 -14 0 10.10 1.20 1 -14 0 9.30 1.10 1 14 0 9.30 1.30 -1 14 0 9.90 1.20 -1 14 0 9.80 1.20 -1 14 0 11.40 1.30 -1 14 0 9.90 1.30 -2 -14 0 0.10 1.00 -2 -14 0 0.20 0.70 2 -14 0 0.30 0.60 -2 -14 0 -0.80 0.80 -2 -14 0 0.80 0.70 -2 -14 0 -1.30 0.90 -2 -14 0 0.60 1.00 -2 14 0 0.40 0.70 -2 14 0 1.30 0.80 -2 14 0 -0.10 0.60 -2 14 0 1.10 1.00 -2 14 0 1.90 0.80 -2 14 0 -1.50 1.70 3 -14 0 2.30 1.00 -3 -14 0 0.30 1.00 -3 -14 0 2.60 1.00 -3 -14 0 1.80 1.40 -3 -14 0 1.00 0.80 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12 52.89 3.70 2 9 -12 55.29 3.80 1 -9 -12 12.10 2.10 -1 -9 12 11.00 2.10 1 -9 -12 10.90 2.30 1 -9 -12 6.80 2.30 -1 -9 12 12.40 1.60 -1 -9 12 9.10 1.80 1 9 -12 11.80 1.80 -1 9 12 14.20 1.70 -1 9 12 10.60 1.50 1 9 -12 9.90 2.00 0 -9 12 8.20 1.50 0 -9 -12 10.80 2.20 0 -9 12 7.30 1.10 0 -9 12 7.50 1.80 0 -9 -12 10.90 2.40 0 -9 -12 6.50 1.70 0 9 12 3.60 1.50 0 9 -12 5.40 2.20 0 9 -12 2.20 2.20 0 9 12 6.20 1.40 -1 -9 -12 117.29 7.90 1 -9 12 126.59 7.40 -1 -9 -12 125.99 8.80 -1 9 -12 99.89 7.50 -1 9 -12 92.59 7.90 -1 9 -12 102.69 7.60 1 9 12 109.59 7.50 1 9 12 102.19 7.40 -1 -10 12 14.60 1.60 1 -10 -12 16.40 1.80 1 -10 -12 11.60 2.50 -1 -10 12 10.40 1.70 -1 -10 12 12.70 1.50 -1 10 12 11.70 1.60 -1 10 12 12.40 1.70 1 10 -12 15.80 1.80 0 -10 -12 3.50 1.10 0 -10 -12 4.00 1.90 0 -10 12 5.00 1.10 0 10 12 2.10 0.90 0 10 -12 1.40 1.80 0 10 -12 3.80 1.40 -1 -11 12 40.10 3.10 1 -11 -12 43.80 3.20 -1 -11 12 37.90 3.10 1 -11 -12 36.50 3.90 -1 -11 12 41.00 3.10 1 11 -12 42.50 3.20 -1 11 12 39.70 3.10 -1 11 12 34.80 3.10 1 11 -12 48.20 3.60 0 -11 -12 13.60 3.20 0 -11 -12 23.30 2.70 0 -11 -12 20.00 2.10 0 -11 12 22.60 1.70 0 -11 12 15.20 2.20 0 -11 12 20.60 2.00 0 11 -12 18.50 2.30 0 11 12 15.50 1.80 -1 -12 12 -0.50 0.90 -1 -12 12 3.40 1.00 1 -12 -12 0.10 1.00 1 -12 -12 1.10 2.00 -1 -12 12 -0.10 0.90 1 12 -12 3.20 1.90 -1 12 12 -0.50 1.00 1 12 -12 1.20 1.10 0 -12 12 2.20 1.00 0 -12 -12 3.10 1.80 0 -12 12 2.60 1.40 0 -12 12 0.30 0.80 0 -12 -12 -1.50 1.10 0 12 -12 0.30 1.40 0 12 -12 -1.70 1.70 0 12 12 0.20 0.90 -1 0 13 20.30 2.40 1 0 -13 24.20 3.00 1 0 -13 26.40 2.50 -1 0 13 29.00 2.20 0 0 -13 3.70 1.30 0 0 13 3.20 0.90 0 0 -13 2.60 1.20 0 0 -13 2.20 1.50 1 -1 -13 35.40 3.20 1 -1 -13 43.10 3.50 -1 -1 13 37.50 3.00 -1 1 13 40.10 3.00 1 1 -13 42.90 4.30 1 1 -13 38.60 3.20 0 -1 -13 2.90 1.30 0 -1 -13 2.40 1.20 0 -1 13 3.30 0.90 0 -1 -13 0.60 1.50 0 1 13 2.30 1.00 0 1 -13 4.80 1.40 0 1 -13 0.60 1.30 0 1 -13 0.40 1.60 1 -2 -13 41.60 3.50 1 -2 -13 41.00 3.30 -1 -2 13 44.40 3.10 -1 -2 13 35.90 3.20 -1 2 13 43.60 3.10 1 2 -13 41.20 3.30 0 -2 -13 26.90 2.70 0 -2 13 21.90 2.00 0 -2 -13 24.40 2.50 0 -2 -13 25.10 2.50 0 2 13 20.70 2.00 0 2 -13 23.50 2.40 0 2 -13 19.20 2.70 0 2 -13 28.70 2.80 -1 -3 13 19.60 2.10 1 -3 -13 21.50 2.40 -1 -3 13 22.40 1.90 1 3 -13 19.00 2.20 -1 3 13 23.30 2.00 0 -3 -13 -1.00 1.50 0 -3 13 -0.30 0.80 0 -3 -13 1.20 1.20 0 -3 -13 -1.00 1.40 0 3 13 0.70 0.80 0 3 -13 2.50 1.60 0 3 -13 -0.40 1.20 0 3 -13 -1.30 1.50 -1 -4 13 5.30 0.90 1 -4 -13 7.00 1.30 -1 -4 13 5.70 1.10 1 -4 -13 9.20 1.90 -1 4 13 6.00 1.00 -1 4 13 6.60 1.20 1 4 -13 7.20 1.90 1 4 -13 5.90 1.30 0 -4 -13 3.40 1.20 0 -4 -13 2.20 1.60 0 -4 13 1.30 0.80 0 -4 -13 2.70 1.50 0 4 -13 0.70 1.60 0 4 -13 1.80 1.80 0 4 13 1.10 0.80 0 4 -13 1.90 1.20 -1 -5 13 1.70 0.80 1 -5 -13 0.90 1.20 1 -5 -13 1.60 1.30 -1 -5 13 1.90 0.90 1 5 -13 4.60 1.90 -1 5 13 0.90 0.90 -1 5 13 4.50 1.20 1 5 -13 1.80 1.20 0 -5 -13 4.40 1.20 0 -5 13 4.60 1.00 0 -5 13 3.60 0.90 0 -5 -13 4.20 1.60 0 5 -13 5.50 1.30 0 5 13 4.70 0.90 0 5 -13 2.20 1.80 1 -6 -13 1.50 1.20 -1 -6 13 1.30 0.80 1 -6 -13 1.00 1.40 -1 -6 13 0.20 0.90 1 6 -13 4.00 1.30 1 6 -13 3.30 2.10 0 -6 -13 4.50 1.70 0 -6 13 6.90 1.30 0 -6 13 7.60 1.60 0 -6 -13 8.90 1.70 0 -6 13 7.20 1.50 0 6 -13 3.20 2.30 0 6 13 4.60 1.00 0 6 -13 6.80 1.50 -1 -7 13 0.70 0.90 -1 -7 13 0.70 0.90 1 -7 -13 2.00 1.20 1 -7 -13 -0.60 1.50 -1 7 13 0.60 1.10 1 7 -13 0.70 1.30 1 7 -13 -1.50 4.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 61403 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.0688(5) 0.750000 0.34669(16) 0.0354(5) Uani 1 2 d S T P . . C1 C -0.1132(6) 0.51493(10) 0.20569(19) 0.0414(5) Uani 1 1 d . . . . . F1 F -0.2099(4) 0.45876(6) 0.14461(13) 0.0586(5) Uani 1 1 d . . . . . B1 B 0.1888(6) 0.69238(11) 0.40064(18) 0.0322(5) Uani 1 1 d . . . . . O2 O 0.4093(4) 0.69279(6) 0.51582(12) 0.0345(4) Uani 1 1 d . . . . . F2 F 1.3423(5) 0.750000 1.06599(14) 0.0440(5) Uani 1 2 d S T P . . C2 C -0.2172(6) 0.57160(11) 0.14495(17) 0.0395(5) Uani 1 1 d . . . . . B2 B 0.5105(8) 0.750000 0.5763(3) 0.0333(6) Uani 1 2 d S T P . . C3 C -0.1222(5) 0.62832(10) 0.20931(16) 0.0351(4) Uani 1 1 d . . . . . C4 C 0.0780(5) 0.62843(9) 0.33147(15) 0.0319(4) Uani 1 1 d . . . . . C5 C 0.1784(5) 0.56918(10) 0.38805(17) 0.0369(5) Uani 1 1 d . . . . . C6 C 0.0821(6) 0.51189(10) 0.32583(19) 0.0406(5) Uani 1 1 d . . . . . C7 C 0.7454(7) 0.750000 0.7086(2) 0.0317(6) Uani 1 2 d S T P . . C8 C 0.8505(5) 0.69245(10) 0.77111(17) 0.0342(4) Uani 1 1 d . . . . . C9 C 1.0509(5) 0.69184(10) 0.89154(18) 0.0356(4) Uani 1 1 d . . . . . C10 C 1.1434(7) 0.750000 0.9483(2) 0.0344(6) Uani 1 2 d S T P . . H2 H -0.369(7) 0.5701(12) 0.060(3) 0.056(7) Uiso 1 1 d . . . . . H3 H -0.193(6) 0.6695(11) 0.171(2) 0.037(6) Uiso 1 1 d . . . . . H5 H 0.333(7) 0.5688(11) 0.474(2) 0.046(6) Uiso 1 1 d . . . . . H8 H 0.785(6) 0.6513(12) 0.730(2) 0.041(6) Uiso 1 1 d . . . . . H9 H 1.124(6) 0.6521(11) 0.935(2) 0.043(6) Uiso 1 1 d . . . . . H6 H 0.159(7) 0.4706(12) 0.363(2) 0.052(7) 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 O1 0.0394(11) 0.0433(11) 0.0220(8) 0.000 -0.0024(7) 0.000 C1 0.0482(12) 0.0436(11) 0.0315(10) -0.0080(8) 0.0013(8) -0.0023(9) F1 0.0784(10) 0.0458(8) 0.0468(8) -0.0127(6) -0.0117(7) -0.0023(6) B1 0.0330(11) 0.0460(12) 0.0178(8) -0.0005(7) 0.0035(7) 0.0001(8) O2 0.0412(8) 0.0427(8) 0.0186(6) -0.0001(5) -0.0007(5) 0.0010(6) F2 0.0510(10) 0.0581(11) 0.0197(7) 0.000 -0.0082(6) 0.000 C2 0.0432(11) 0.0516(12) 0.0220(8) -0.0031(8) -0.0032(7) -0.0005(9) B2 0.0366(16) 0.0440(16) 0.0196(12) 0.000 0.0049(11) 0.000 C3 0.0388(10) 0.0438(11) 0.0219(8) 0.0009(7) 0.0012(7) 0.0018(8) C4 0.0318(9) 0.0443(10) 0.0195(8) -0.0008(7) 0.0029(6) -0.0007(7) C5 0.0411(11) 0.0471(11) 0.0215(8) 0.0010(7) -0.0006(7) -0.0004(8) C6 0.0474(12) 0.0417(11) 0.0318(10) 0.0021(8) 0.0010(8) 0.0029(9) C7 0.0337(13) 0.0421(14) 0.0193(11) 0.000 0.0035(9) 0.000 C8 0.0386(10) 0.0420(11) 0.0214(8) -0.0021(7) 0.0017(7) -0.0006(8) C9 0.0414(11) 0.0417(11) 0.0230(8) 0.0030(7) 0.0008(7) 0.0031(8) C10 0.0355(14) 0.0506(16) 0.0162(10) 0.000 -0.0002(9) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0390 0.0250 '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 B1 O1 B1 120.9(2) 4_575 . F1 C1 C2 118.46(17) . . F1 C1 C6 118.08(19) . . C2 C1 C6 123.46(19) . . O1 B1 C4 120.04(16) . . O2 B1 O1 119.09(18) . . O2 B1 C4 120.87(17) . . B1 O2 B2 120.61(17) . . C1 C2 C3 117.78(17) . . C1 C2 H2 119.0(15) . . C3 C2 H2 123.1(15) . . O2 B2 O2 119.3(2) . 4_575 O2 B2 C7 120.32(11) . . O2 B2 C7 120.31(11) 4_575 . C2 C3 C4 121.48(18) . . C2 C3 H3 120.7(14) . . C4 C3 H3 117.9(14) . . C3 C4 B1 120.75(17) . . C5 C4 B1 121.13(16) . . C5 C4 C3 118.12(17) . . C4 C5 H5 118.7(14) . . C6 C5 C4 121.23(17) . . C6 C5 H5 120.0(14) . . C1 C6 C5 117.93(19) . . C1 C6 H6 120.4(15) . . C5 C6 H6 121.6(15) . . C8 C7 B2 121.03(11) 4_575 . C8 C7 B2 121.03(11) . . C8 C7 C8 117.9(2) 4_575 . C7 C8 H8 120.3(14) . . C9 C8 C7 121.57(19) . . C9 C8 H8 118.1(14) . . C8 C9 H9 121.8(14) . . C10 C9 C8 117.70(18) . . C10 C9 H9 120.5(14) . . F2 C10 C9 118.22(12) . 4_575 F2 C10 C9 118.22(12) . . C9 C10 C9 123.5(2) 4_575 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 B1 1.380(2) 4_575 O1 B1 1.380(2) . C1 F1 1.362(2) . C1 C2 1.375(3) . C1 C6 1.378(3) . B1 O2 1.379(2) . B1 C4 1.549(3) . O2 B2 1.3813(19) . F2 C10 1.362(3) . C2 C3 1.385(3) . C2 H2 0.99(3) . B2 C7 1.551(4) . C3 C4 1.403(2) . C3 H3 0.97(2) . C4 C5 1.401(3) . C5 C6 1.387(3) . C5 H5 1.01(2) . C6 H6 0.98(3) . C7 C8 1.400(2) 4_575 C7 C8 1.400(2) . C8 C9 1.388(3) . C8 H8 0.98(2) . C9 C10 1.376(2) . C9 H9 0.97(2) .