#------------------------------------------------------------------------------ #$Date: 2015-07-14 05:49:27 +0300 (Tue, 14 Jul 2015) $ #$Revision: 152014 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/90/1529062.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_1529062 loop_ _publ_author_name 'Zhang, Zuolun' 'Edkins, Robert M.' 'Haehnel, Martin' 'Wehner, Marius' 'Eichhorn, Antonius' 'Mailaender, Lisa' 'Meier, Michael' 'Brand, Johannes' 'Brede, Franziska Andrea' 'M\"uller-Buschbaum, Klaus' 'Braunschweig, Holger' 'Marder, Todd B.' _publ_section_title ; Taming the Beast: Fluoromesityl Groups Induce a Dramatic Stability Enhancement in Boroles ; _journal_name_full 'Chem. Sci.' _journal_paper_doi 10.1039/C5SC02205C _journal_year 2015 _chemical_formula_moiety 'C56 H36 B2 F18' _chemical_formula_sum 'C56 H36 B2 F18' _chemical_formula_weight 1072.47 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_secondary iterative _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-03-02 deposited with the CCDC. 2015-07-10 downloaded from the CCDC. ; _cell_angle_alpha 76.766(2) _cell_angle_beta 74.775(2) _cell_angle_gamma 75.510(2) _cell_formula_units_Z 2 _cell_length_a 9.7736(5) _cell_length_b 16.1049(8) _cell_length_c 16.4046(8) _cell_measurement_reflns_used 9539 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 57.396 _cell_measurement_theta_min 4.588 _cell_volume 2375.1(2) _computing_cell_refinement 'Saint+ ver. V8.34A (Bruker AXS)' _computing_data_collection 'APEX2 ver. 2014.9 (Bruker AXS)' _computing_data_reduction 'Saint+ ver. V8.34A (Bruker AXS)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2012)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD area detector (Apex2)' _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_unetI/netI 0.0099 _diffrn_reflns_laue_measured_fraction_full 0.999 _diffrn_reflns_laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 107669 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 1.307 _diffrn_source 'rotating-anode (Nonius FR-591)' _exptl_absorpt_coefficient_mu 0.135 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.7186 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2012/1 _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.500 _exptl_crystal_description block _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.358 _exptl_crystal_size_mid 0.322 _exptl_crystal_size_min 0.317 _refine_diff_density_max 0.860 _refine_diff_density_min -0.552 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.903 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 740 _refine_ls_number_reflns 8409 _refine_ls_number_restraints 114 _refine_ls_restrained_S_all 1.221 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0429 _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^)+(0.0488P)^2^+3.2619P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1038 _refine_ls_wR_factor_ref 0.1103 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7440 _reflns_number_total 8409 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc02205c2.cif _cod_data_source_block MaHa056_multiscan _cod_database_code 1529062 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.953 _shelx_estimated_absorpt_t_max 0.958 _shelx_res_file ; MaHa056_multiscan.res created by SHELXL-2014/7 TITL MaHa056_multiscan in P-1 CELL 0.71073 9.7736 16.1049 16.4046 76.766 74.775 75.510 ZERR 2.00 0.0005 0.0008 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H B F UNIT 112 72 4 36 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.000 SIZE 0.317 0.322 0.358 ACTA nohkl L.S. 25 OMIT 0 1 0 OMIT 0 1 1 OMIT -4 50.1 FMAP 2 PLAN -15 0 0.00 HTAB ISOR 0.002 F14A F15A F13A ISOR 0.002 F14B F15B F13B SADI C40 F14A C40 F15A C40 F13A = C40 F14B C40 F15B C40 F13B SADI F14A F15A F14A F13A F13A F15A SADI F14B F15B F14B F13B F13B F15B ISOR 0.002 F21A F22A F23A ISOR 0.002 F21B F22B F23B SADI C12 F21A C12 F22A C12 F23A = C12 F21B C12 F22B C12 F23B SADI F21A F22A F21A F23A F22A F23A SADI F21B F22B F21B F23B F22B F23B BOND $H CONF REM ##### WGHT 0.048800 3.261900 FVAR 0.10725 0.67481 B1 3 0.504053 0.754591 0.000042 11.00000 0.01858 0.01808 = 0.01881 -0.00469 -0.00323 -0.00207 C1 1 0.604463 0.823925 -0.019609 11.00000 0.02149 0.01703 = 0.01906 -0.00233 -0.00367 -0.00396 C2 1 0.555579 0.884244 -0.083240 11.00000 0.02136 0.01772 = 0.01800 -0.00389 -0.00070 -0.00423 C3 1 0.438888 0.861409 -0.111396 11.00000 0.02112 0.01977 = 0.01532 -0.00254 -0.00369 -0.00115 C4 1 0.402925 0.785286 -0.067528 11.00000 0.02023 0.01914 = 0.01617 -0.00234 -0.00383 -0.00206 C5 1 0.501853 0.672941 0.075921 11.00000 0.01815 0.01885 = 0.01769 -0.00213 -0.00689 -0.00556 C6 1 0.414311 0.677291 0.158228 11.00000 0.02090 0.01929 = 0.01859 -0.00220 -0.00507 -0.00220 C7 1 0.414400 0.605832 0.224059 11.00000 0.03687 0.02772 = 0.01786 -0.00033 0.00272 -0.00084 AFIX 43 H7 2 0.353305 0.611098 0.278978 11.00000 -1.20000 AFIX 0 C8 1 0.503883 0.526774 0.209435 11.00000 0.04923 0.02288 = 0.02559 0.00350 0.00416 0.00320 C9 1 0.593118 0.519385 0.129684 11.00000 0.03588 0.01768 = 0.02612 -0.00125 0.00098 0.00173 AFIX 43 H9 2 0.655580 0.465452 0.119507 11.00000 -1.20000 AFIX 0 C10 1 0.590545 0.591489 0.064681 11.00000 0.02111 0.01833 = 0.02091 -0.00254 -0.00303 -0.00496 C11 1 0.316104 0.760685 0.179649 11.00000 0.02539 0.02465 = 0.01681 -0.00326 -0.00649 0.00053 C13 1 0.688161 0.578514 -0.020230 11.00000 0.02608 0.01770 = 0.02358 -0.00220 -0.00136 -0.00415 C14 1 0.722231 0.827460 0.019053 11.00000 0.02098 0.01718 = 0.02756 -0.00734 -0.00606 -0.00143 C15 1 0.826878 0.876698 -0.026920 11.00000 0.02405 0.03001 = 0.03146 -0.00665 -0.00372 -0.00709 AFIX 43 H15 2 0.823946 0.904769 -0.084243 11.00000 -1.20000 AFIX 0 C16 1 0.934155 0.885205 0.009475 11.00000 0.02289 0.03722 = 0.04618 -0.01486 -0.00427 -0.00957 AFIX 43 H16 2 1.003113 0.919447 -0.022655 11.00000 -1.20000 AFIX 0 C17 1 0.941367 0.844157 0.092236 11.00000 0.02147 0.03394 = 0.05341 -0.02088 -0.01638 0.00248 AFIX 43 H17 2 1.013749 0.851101 0.117644 11.00000 -1.20000 AFIX 0 C18 1 0.842361 0.792660 0.138207 11.00000 0.03247 0.02406 = 0.03917 -0.00885 -0.02039 0.00470 AFIX 43 H18 2 0.848316 0.763240 0.194784 11.00000 -1.20000 AFIX 0 C19 1 0.734445 0.783967 0.101743 11.00000 0.02705 0.01700 = 0.03256 -0.00334 -0.01255 -0.00178 AFIX 43 H19 2 0.668019 0.747921 0.133517 11.00000 -1.20000 AFIX 0 C20 1 0.578511 0.972646 -0.131746 11.00000 0.03473 0.01962 = 0.02398 0.00175 -0.00459 -0.00933 AFIX 23 H20A 2 0.663009 0.967913 -0.180656 11.00000 -1.20000 H20B 2 0.592938 1.008078 -0.093873 11.00000 -1.20000 AFIX 0 C21 1 0.436339 1.012024 -0.163080 11.00000 0.04367 0.01914 = 0.03103 0.00447 -0.01333 -0.00403 AFIX 23 H21A 2 0.362491 1.041770 -0.119223 11.00000 -1.20000 H21B 2 0.453195 1.054598 -0.216917 11.00000 -1.20000 AFIX 0 C22 1 0.386686 0.934399 -0.178196 11.00000 0.03238 0.02097 = 0.02176 0.00194 -0.00949 -0.00233 AFIX 23 H22A 2 0.280022 0.945604 -0.169779 11.00000 -1.20000 H22B 2 0.431577 0.921591 -0.236692 11.00000 -1.20000 AFIX 0 C23 1 0.290805 0.747295 -0.081459 11.00000 0.01990 0.01915 = 0.02061 -0.00455 -0.00578 -0.00069 C24 1 0.255168 0.765996 -0.162152 11.00000 0.02480 0.03074 = 0.02048 -0.00321 -0.00498 -0.00658 AFIX 43 H24 2 0.308293 0.800565 -0.208584 11.00000 -1.20000 AFIX 0 C25 1 0.144347 0.735114 -0.175374 11.00000 0.02930 0.04189 = 0.02318 -0.00561 -0.01041 -0.00892 AFIX 43 H25 2 0.121616 0.748906 -0.230405 11.00000 -1.20000 AFIX 0 C26 1 0.066209 0.684035 -0.108514 11.00000 0.02413 0.03436 = 0.03287 -0.00916 -0.00884 -0.00874 AFIX 43 H26 2 -0.011077 0.663611 -0.117281 11.00000 -1.20000 AFIX 0 C27 1 0.101600 0.663095 -0.029122 11.00000 0.02402 0.02323 = 0.02716 -0.00352 -0.00265 -0.00708 AFIX 43 H27 2 0.049217 0.627489 0.016642 11.00000 -1.20000 AFIX 0 C28 1 0.213086 0.693705 -0.015780 11.00000 0.02461 0.01929 = 0.02104 -0.00281 -0.00749 -0.00273 AFIX 43 H28 2 0.237113 0.677994 0.038959 11.00000 -1.20000 AFIX 0 F1 4 0.306579 0.822919 0.110613 11.00000 0.03362 0.01895 = 0.02395 0.00100 -0.00156 0.00223 F2 4 0.358678 0.792653 0.234375 11.00000 0.06929 0.04669 = 0.06431 -0.03823 -0.04754 0.02565 F3 4 0.181029 0.750419 0.217089 11.00000 0.02854 0.03473 = 0.04290 0.00510 0.00950 0.00542 C12 1 0.504917 0.449677 0.279600 11.00000 0.08451 0.04084 = 0.03925 0.01167 0.02055 0.02167 PART 3 10.70 F22A 4 0.609089 0.422811 0.308862 10.70000 0.12855 0.08240 = 0.08139 0.03918 -0.06202 -0.03605 F23A 4 0.378788 0.454971 0.338808 10.70000 0.11957 0.02878 = 0.04168 0.01382 0.04247 0.00753 F21A 4 0.485560 0.377339 0.248910 10.70000 0.08625 0.01997 = 0.04849 0.00768 0.00102 -0.01248 PART 4 10.30 F21B 4 0.422148 0.417438 0.313579 10.30000 0.10754 0.09428 = 0.10001 0.00537 -0.02558 -0.03242 F22B 4 0.652459 0.402846 0.278205 10.30000 0.06747 0.03064 = 0.02503 0.01419 0.00544 0.02451 F23B 4 0.538026 0.482884 0.357589 10.30000 0.08874 0.04544 = 0.02443 0.01202 -0.00900 0.01350 PART 0 F7 4 0.681799 0.652389 -0.078760 11.00000 0.04090 0.02444 = 0.02057 0.00232 0.00417 0.00040 F8 4 0.827020 0.551294 -0.015155 11.00000 0.02276 0.03961 = 0.03719 -0.00135 0.00337 -0.00013 F9 4 0.656772 0.519403 -0.053616 11.00000 0.05292 0.03918 = 0.03183 -0.01811 0.00430 -0.01907 B2 3 0.023691 0.215528 0.502838 11.00000 0.01736 0.01675 = 0.01613 -0.00320 -0.00137 -0.00257 C29 1 0.126249 0.187063 0.569468 11.00000 0.01946 0.01640 = 0.01749 -0.00151 -0.00459 -0.00274 C30 1 0.077773 0.118041 0.623210 11.00000 0.01906 0.01756 = 0.01852 -0.00278 -0.00476 -0.00201 C31 1 -0.040838 0.094278 0.598036 11.00000 0.01768 0.01561 = 0.01901 -0.00232 -0.00215 -0.00326 C32 1 -0.077255 0.146003 0.526058 11.00000 0.01783 0.01531 = 0.01767 -0.00095 -0.00282 -0.00327 C33 1 0.017775 0.299870 0.429944 11.00000 0.01558 0.01714 = 0.01787 -0.00160 -0.00517 -0.00637 C34 1 0.099810 0.299456 0.345819 11.00000 0.01899 0.01740 = 0.01823 -0.00177 -0.00477 -0.00520 C35 1 0.093653 0.372929 0.281894 11.00000 0.02878 0.02108 = 0.01665 -0.00136 -0.00083 -0.00511 AFIX 43 H35 2 0.151681 0.369985 0.225823 11.00000 -1.20000 AFIX 0 C36 1 0.002651 0.450318 0.300324 11.00000 0.03328 0.01857 = 0.01988 0.00014 -0.00283 -0.00355 C37 1 -0.079808 0.454365 0.382454 11.00000 0.02422 0.01566 = 0.02341 -0.00259 -0.00353 -0.00244 AFIX 43 H37 2 -0.142073 0.507423 0.395633 11.00000 -1.20000 AFIX 0 C38 1 -0.071057 0.380534 0.445428 11.00000 0.01771 0.01704 = 0.01863 -0.00181 -0.00374 -0.00588 C39 1 0.200504 0.218076 0.320640 11.00000 0.02333 0.01938 = 0.01833 -0.00050 -0.00354 -0.00359 C40 1 -0.007375 0.529906 0.231922 11.00000 0.05580 0.02236 = 0.02626 0.00202 0.00234 0.00083 C41 1 -0.160365 0.392014 0.532988 11.00000 0.02374 0.01694 = 0.02309 -0.00326 -0.00115 -0.00522 C42 1 0.245537 0.223623 0.576499 11.00000 0.02079 0.02187 = 0.01672 -0.00330 -0.00308 -0.00653 C43 1 0.258589 0.309734 0.540594 11.00000 0.02047 0.02081 = 0.02663 -0.00191 -0.00493 -0.00427 AFIX 43 H43 2 0.190325 0.345761 0.508897 11.00000 -1.20000 AFIX 0 C44 1 0.369710 0.343211 0.550620 11.00000 0.02573 0.02224 = 0.03375 -0.00441 -0.00274 -0.00879 AFIX 43 H44 2 0.376515 0.401877 0.526061 11.00000 -1.20000 AFIX 0 C45 1 0.470602 0.291726 0.596130 11.00000 0.02516 0.03783 = 0.02940 -0.00768 -0.00498 -0.01605 AFIX 43 H45 2 0.544506 0.315448 0.604629 11.00000 -1.20000 AFIX 0 C46 1 0.463293 0.205281 0.629290 11.00000 0.02593 0.03649 = 0.02414 0.00037 -0.01099 -0.00966 AFIX 43 H46 2 0.534439 0.169018 0.658767 11.00000 -1.20000 AFIX 0 C47 1 0.352828 0.171897 0.619514 11.00000 0.02727 0.02514 = 0.02118 0.00163 -0.00819 -0.00969 AFIX 43 H47 2 0.349183 0.112515 0.642408 11.00000 -1.20000 AFIX 0 C48 1 0.106287 0.058747 0.704598 11.00000 0.02617 0.02061 = 0.01815 0.00159 -0.00753 -0.00525 AFIX 23 H48A 2 0.121700 0.091488 0.744549 11.00000 -1.20000 H48B 2 0.192229 0.011757 0.692631 11.00000 -1.20000 AFIX 0 C49 1 -0.032599 0.021383 0.741897 11.00000 0.02921 0.02182 = 0.01905 0.00289 -0.00519 -0.00668 AFIX 23 H49A 2 -0.104888 0.058971 0.779815 11.00000 -1.20000 H49B 2 -0.010515 -0.038005 0.775270 11.00000 -1.20000 AFIX 0 C50 1 -0.089950 0.019459 0.663167 11.00000 0.02362 0.01917 = 0.02083 0.00302 -0.00430 -0.00734 AFIX 23 H50A 2 -0.047948 -0.036334 0.641985 11.00000 -1.20000 H50B 2 -0.196842 0.027773 0.677337 11.00000 -1.20000 AFIX 0 C51 1 -0.189009 0.136811 0.485744 11.00000 0.01630 0.01889 = 0.01569 -0.00233 -0.00089 -0.00456 C52 1 -0.261150 0.206961 0.434116 11.00000 0.02504 0.01790 = 0.01953 0.00035 -0.00580 -0.00636 AFIX 43 H52 2 -0.233935 0.261906 0.421893 11.00000 -1.20000 AFIX 0 C53 1 -0.371636 0.197386 0.400608 11.00000 0.02512 0.02411 = 0.02182 0.00008 -0.00965 -0.00348 AFIX 43 H53 2 -0.420019 0.245916 0.366429 11.00000 -1.20000 AFIX 0 C54 1 -0.411934 0.117579 0.416621 11.00000 0.02083 0.02961 = 0.02198 -0.00465 -0.00692 -0.00765 AFIX 43 H54 2 -0.488763 0.111459 0.394462 11.00000 -1.20000 AFIX 0 C55 1 -0.338952 0.046722 0.465334 11.00000 0.02261 0.02123 = 0.02575 -0.00428 -0.00314 -0.00827 AFIX 43 H55 2 -0.364534 -0.008496 0.475538 11.00000 -1.20000 AFIX 0 C56 1 -0.229192 0.056028 0.499111 11.00000 0.01923 0.01761 = 0.02132 -0.00164 -0.00424 -0.00252 AFIX 43 H56 2 -0.179894 0.006779 0.532050 11.00000 -1.20000 AFIX 0 F10 4 0.206185 0.152186 0.387493 11.00000 0.03399 0.01700 = 0.02538 0.00083 -0.00227 0.00127 F11 4 0.161383 0.189505 0.261822 11.00000 0.05959 0.03316 = 0.04125 -0.02196 -0.02749 0.01271 F12 4 0.336016 0.229060 0.287862 11.00000 0.02317 0.02728 = 0.05556 -0.00148 0.00983 -0.00222 PART 1 10.55 F15A 4 -0.052448 0.602453 0.265272 10.55000 0.12901 0.01951 = 0.04077 0.00509 0.01250 0.00897 F13A 4 -0.075449 0.528324 0.177039 10.55000 0.08520 0.08329 = 0.07663 0.04453 -0.04905 -0.02639 F14A 4 0.130625 0.541849 0.188048 10.55000 0.06341 0.03434 = 0.04764 0.02122 0.01569 -0.00734 PART 2 10.45 F15B 4 -0.136625 0.585982 0.249392 10.45000 0.06330 0.03627 = 0.04274 0.01850 0.00780 0.02303 F13B 4 -0.018524 0.510281 0.158734 10.45000 0.08725 0.03269 = 0.02222 0.00643 -0.01319 0.00380 F14B 4 0.091371 0.568599 0.213976 10.45000 0.08842 0.05680 = 0.08752 0.02643 -0.02977 -0.04312 PART 0 F16 4 -0.161944 0.316968 0.588315 11.00000 0.03855 0.02384 = 0.01844 0.00266 0.00338 0.00014 F17 4 -0.298801 0.428550 0.531493 11.00000 0.02333 0.03143 = 0.03513 0.00265 0.00595 0.00215 F18 4 -0.113423 0.444090 0.567468 11.00000 0.05508 0.05482 = 0.03171 -0.02469 0.01049 -0.03204 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM MaHa056_multiscan in P-1 REM R1 = 0.0429 for 7440 Fo > 4sig(Fo) and 0.0485 for all 8409 data REM 740 parameters refined using 114 restraints END WGHT 0.0414 2.5034 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.860, deepest hole -0.552, 1-sigma level 0.047 Q1 1 0.4511 0.4746 0.3538 11.00000 0.05 0.86 Q2 1 0.5786 0.3811 0.2611 11.00000 0.05 0.80 Q3 1 0.0305 0.5966 0.2607 11.00000 0.05 0.56 Q4 1 0.0714 0.5130 0.1545 11.00000 0.05 0.53 Q5 1 -0.1586 0.5556 0.2194 11.00000 0.05 0.48 Q6 1 0.5653 0.4982 0.3656 11.00000 0.05 0.48 Q7 1 -0.0958 0.6009 0.2553 11.00000 0.05 0.39 Q8 1 0.3390 0.4605 0.3275 11.00000 0.05 0.36 Q9 1 0.5667 0.7855 0.0005 11.00000 0.05 0.30 Q10 1 0.6819 0.4180 0.2802 11.00000 0.05 0.30 Q11 1 0.2339 0.7716 0.2372 11.00000 0.05 0.28 Q12 1 0.4144 0.8169 0.1880 11.00000 0.05 0.27 Q13 1 0.4450 0.7605 -0.0303 11.00000 0.05 0.27 Q14 1 0.4752 0.4398 0.2795 11.00000 0.05 0.26 Q15 1 0.0126 0.2585 0.4641 11.00000 0.05 0.26 ; _shelx_res_checksum 51375 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.5041(2) 0.75459(13) 0.00004(12) 0.0187(4) Uani 1 1 d . . . . . C1 C 0.60446(19) 0.82393(11) -0.01961(11) 0.0195(4) Uani 1 1 d . . . . . C2 C 0.55558(19) 0.88424(11) -0.08324(11) 0.0195(4) Uani 1 1 d . . . . . C3 C 0.43889(19) 0.86141(11) -0.11140(11) 0.0194(4) Uani 1 1 d . . . . . C4 C 0.40292(18) 0.78529(11) -0.06753(11) 0.0190(4) Uani 1 1 d . . . . . C5 C 0.50185(18) 0.67294(11) 0.07592(11) 0.0175(3) Uani 1 1 d . . . . . C6 C 0.41431(19) 0.67729(11) 0.15823(11) 0.0200(4) Uani 1 1 d . . . . . C7 C 0.4144(2) 0.60583(13) 0.22406(12) 0.0308(4) Uani 1 1 d . . . . . H7 H 0.3533 0.6111 0.2790 0.037 Uiso 1 1 calc R U . . . C8 C 0.5039(3) 0.52677(13) 0.20944(13) 0.0382(5) Uani 1 1 d . . . . . C9 C 0.5931(2) 0.51938(12) 0.12968(12) 0.0298(4) Uani 1 1 d . . . . . H9 H 0.6556 0.4655 0.1195 0.036 Uiso 1 1 calc R U . . . C10 C 0.59055(19) 0.59149(11) 0.06468(11) 0.0204(4) Uani 1 1 d . . . . . C11 C 0.3161(2) 0.76068(12) 0.17965(11) 0.0230(4) Uani 1 1 d . . . . . C13 C 0.6882(2) 0.57851(11) -0.02023(12) 0.0235(4) Uani 1 1 d . . . . . C14 C 0.72223(19) 0.82746(11) 0.01905(12) 0.0216(4) Uani 1 1 d . . . . . C15 C 0.8269(2) 0.87670(13) -0.02692(13) 0.0284(4) Uani 1 1 d . . . . . H15 H 0.8239 0.9048 -0.0842 0.034 Uiso 1 1 calc R U . . . C16 C 0.9342(2) 0.88520(14) 0.00948(14) 0.0341(5) Uani 1 1 d . . . . . H16 H 1.0031 0.9194 -0.0227 0.041 Uiso 1 1 calc R U . . . C17 C 0.9414(2) 0.84416(13) 0.09224(15) 0.0339(5) Uani 1 1 d . . . . . H17 H 1.0137 0.8511 0.1176 0.041 Uiso 1 1 calc R U . . . C18 C 0.8424(2) 0.79266(13) 0.13821(14) 0.0308(4) Uani 1 1 d . . . . . H18 H 0.8483 0.7632 0.1948 0.037 Uiso 1 1 calc R U . . . C19 C 0.7344(2) 0.78397(11) 0.10174(12) 0.0250(4) Uani 1 1 d . . . . . H19 H 0.6680 0.7479 0.1335 0.030 Uiso 1 1 calc R U . . . C20 C 0.5785(2) 0.97265(12) -0.13175(12) 0.0267(4) Uani 1 1 d . . . . . H20A H 0.6630 0.9679 -0.1807 0.032 Uiso 1 1 calc R U . . . H20B H 0.5929 1.0081 -0.0939 0.032 Uiso 1 1 calc R U . . . C21 C 0.4363(2) 1.01202(12) -0.16308(13) 0.0322(5) Uani 1 1 d . . . . . H21A H 0.3625 1.0418 -0.1192 0.039 Uiso 1 1 calc R U . . . H21B H 0.4532 1.0546 -0.2169 0.039 Uiso 1 1 calc R U . . . C22 C 0.3867(2) 0.93440(12) -0.17820(12) 0.0259(4) Uani 1 1 d . . . . . H22A H 0.2800 0.9456 -0.1698 0.031 Uiso 1 1 calc R U . . . H22B H 0.4316 0.9216 -0.2367 0.031 Uiso 1 1 calc R U . . . C23 C 0.29080(19) 0.74730(11) -0.08146(11) 0.0200(4) Uani 1 1 d . . . . . C24 C 0.2552(2) 0.76600(13) -0.16215(12) 0.0254(4) Uani 1 1 d . . . . . H24 H 0.3083 0.8006 -0.2086 0.030 Uiso 1 1 calc R U . . . C25 C 0.1443(2) 0.73511(14) -0.17537(12) 0.0302(4) Uani 1 1 d . . . . . H25 H 0.1216 0.7489 -0.2304 0.036 Uiso 1 1 calc R U . . . C26 C 0.0662(2) 0.68403(13) -0.10851(13) 0.0289(4) Uani 1 1 d . . . . . H26 H -0.0111 0.6636 -0.1173 0.035 Uiso 1 1 calc R U . . . C27 C 0.1016(2) 0.66310(12) -0.02912(12) 0.0251(4) Uani 1 1 d . . . . . H27 H 0.0492 0.6275 0.0166 0.030 Uiso 1 1 calc R U . . . C28 C 0.21309(19) 0.69371(11) -0.01578(11) 0.0216(4) Uani 1 1 d . . . . . H28 H 0.2371 0.6780 0.0390 0.026 Uiso 1 1 calc R U . . . F1 F 0.30658(12) 0.82292(7) 0.11061(7) 0.0286(3) Uani 1 1 d . . . . . F2 F 0.35868(17) 0.79265(9) 0.23437(10) 0.0558(4) Uani 1 1 d . . . . . F3 F 0.18103(13) 0.75042(8) 0.21709(8) 0.0430(3) Uani 1 1 d . . . . . C12 C 0.5049(4) 0.44968(18) 0.27960(18) 0.0710(11) Uani 1 1 d D . . . . F22A F 0.6091(5) 0.4228(3) 0.3089(3) 0.0961(13) Uani 0.7 1 d D U P A 3 F23A F 0.3788(3) 0.45497(15) 0.33881(15) 0.0826(10) Uani 0.7 1 d D U P A 3 F21A F 0.4856(3) 0.37734(11) 0.24891(13) 0.0566(6) Uani 0.7 1 d D U P A 3 F21B F 0.4221(10) 0.4174(6) 0.3136(6) 0.102(3) Uani 0.3 1 d D U P A 4 F22B F 0.6525(7) 0.4028(4) 0.2782(4) 0.0537(18) Uani 0.3 1 d D U P A 4 F23B F 0.5380(6) 0.4829(3) 0.3576(3) 0.0616(14) Uani 0.3 1 d D U P A 4 F7 F 0.68180(13) 0.65239(7) -0.07876(7) 0.0331(3) Uani 1 1 d . . . . . F8 F 0.82702(12) 0.55129(8) -0.01516(8) 0.0372(3) Uani 1 1 d . . . . . F9 F 0.65677(14) 0.51940(8) -0.05362(8) 0.0401(3) Uani 1 1 d . . . . . B2 B 0.0237(2) 0.21553(12) 0.50284(12) 0.0173(4) Uani 1 1 d . . . . . C29 C 0.12625(18) 0.18706(11) 0.56947(11) 0.0181(3) Uani 1 1 d . . . . . C30 C 0.07777(18) 0.11804(11) 0.62321(11) 0.0186(4) Uani 1 1 d . . . . . C31 C -0.04084(18) 0.09428(11) 0.59804(11) 0.0179(3) Uani 1 1 d . . . . . C32 C -0.07726(18) 0.14600(11) 0.52606(11) 0.0175(3) Uani 1 1 d . . . . . C33 C 0.01777(17) 0.29987(11) 0.42994(11) 0.0162(3) Uani 1 1 d . . . . . C34 C 0.09981(18) 0.29946(11) 0.34582(11) 0.0180(3) Uani 1 1 d . . . . . C35 C 0.0937(2) 0.37293(12) 0.28189(11) 0.0233(4) Uani 1 1 d . . . . . H35 H 0.1517 0.3700 0.2258 0.028 Uiso 1 1 calc R U . . . C36 C 0.0027(2) 0.45032(12) 0.30032(12) 0.0254(4) Uani 1 1 d . . . . . C37 C -0.07981(19) 0.45436(11) 0.38245(11) 0.0219(4) Uani 1 1 d . . . . . H37 H -0.1421 0.5074 0.3956 0.026 Uiso 1 1 calc R U . . . C38 C -0.07106(18) 0.38053(11) 0.44543(11) 0.0176(3) Uani 1 1 d . . . . . C39 C 0.20050(19) 0.21808(11) 0.32064(11) 0.0211(4) Uani 1 1 d . . . . . C40 C -0.0074(3) 0.52991(13) 0.23192(13) 0.0397(6) Uani 1 1 d D . . . . C41 C -0.16037(19) 0.39201(11) 0.53299(11) 0.0219(4) Uani 1 1 d . . . . . C42 C 0.24554(19) 0.22362(11) 0.57650(11) 0.0196(4) Uani 1 1 d . . . . . C43 C 0.25859(19) 0.30973(12) 0.54059(12) 0.0230(4) Uani 1 1 d . . . . . H43 H 0.1903 0.3458 0.5089 0.028 Uiso 1 1 calc R U . . . C44 C 0.3697(2) 0.34321(12) 0.55062(13) 0.0273(4) Uani 1 1 d . . . . . H44 H 0.3765 0.4019 0.5261 0.033 Uiso 1 1 calc R U . . . C45 C 0.4706(2) 0.29173(13) 0.59613(12) 0.0289(4) Uani 1 1 d . . . . . H45 H 0.5445 0.3154 0.6046 0.035 Uiso 1 1 calc R U . . . C46 C 0.4633(2) 0.20528(13) 0.62929(12) 0.0281(4) Uani 1 1 d . . . . . H46 H 0.5344 0.1690 0.6588 0.034 Uiso 1 1 calc R U . . . C47 C 0.3528(2) 0.17190(12) 0.61951(11) 0.0241(4) Uani 1 1 d . . . . . H47 H 0.3492 0.1125 0.6424 0.029 Uiso 1 1 calc R U . . . C48 C 0.1063(2) 0.05875(11) 0.70460(11) 0.0219(4) Uani 1 1 d . . . . . H48A H 0.1217 0.0915 0.7445 0.026 Uiso 1 1 calc R U . . . H48B H 0.1922 0.0118 0.6926 0.026 Uiso 1 1 calc R U . . . C49 C -0.0326(2) 0.02138(12) 0.74190(11) 0.0242(4) Uani 1 1 d . . . . . H49A H -0.1049 0.0590 0.7798 0.029 Uiso 1 1 calc R U . . . H49B H -0.0105 -0.0380 0.7753 0.029 Uiso 1 1 calc R U . . . C50 C -0.0899(2) 0.01946(11) 0.66317(11) 0.0219(4) Uani 1 1 d . . . . . H50A H -0.0479 -0.0363 0.6420 0.026 Uiso 1 1 calc R U . . . H50B H -0.1968 0.0278 0.6773 0.026 Uiso 1 1 calc R U . . . C51 C -0.18901(18) 0.13681(11) 0.48574(10) 0.0174(3) Uani 1 1 d . . . . . C52 C -0.26115(19) 0.20696(11) 0.43412(11) 0.0209(4) Uani 1 1 d . . . . . H52 H -0.2339 0.2619 0.4219 0.025 Uiso 1 1 calc R U . . . C53 C -0.3716(2) 0.19739(12) 0.40061(11) 0.0238(4) Uani 1 1 d . . . . . H53 H -0.4200 0.2459 0.3664 0.029 Uiso 1 1 calc R U . . . C54 C -0.41193(19) 0.11758(12) 0.41662(11) 0.0232(4) Uani 1 1 d . . . . . H54 H -0.4888 0.1115 0.3945 0.028 Uiso 1 1 calc R U . . . C55 C -0.33895(19) 0.04672(12) 0.46533(12) 0.0229(4) Uani 1 1 d . . . . . H55 H -0.3645 -0.0085 0.4755 0.027 Uiso 1 1 calc R U . . . C56 C -0.22919(18) 0.05603(11) 0.49911(11) 0.0199(4) Uani 1 1 d . . . . . H56 H -0.1799 0.0068 0.5321 0.024 Uiso 1 1 calc R U . . . F10 F 0.20618(12) 0.15219(7) 0.38749(7) 0.0282(3) Uani 1 1 d . . . . . F11 F 0.16138(15) 0.18951(8) 0.26182(8) 0.0429(3) Uani 1 1 d . . . . . F12 F 0.33602(12) 0.22906(7) 0.28786(9) 0.0404(3) Uani 1 1 d . . . . . F15A F -0.0524(5) 0.60245(18) 0.2653(2) 0.0753(11) Uani 0.55 1 d D U P B 1 F13A F -0.0754(5) 0.5283(4) 0.1770(3) 0.0837(17) Uani 0.55 1 d D U P B 1 F14A F 0.1306(4) 0.5418(2) 0.1880(2) 0.0591(11) Uani 0.55 1 d D U P B 1 F15B F -0.1366(4) 0.5860(2) 0.2494(2) 0.0616(11) Uani 0.45 1 d D U P B 2 F13B F -0.0185(6) 0.5103(3) 0.1587(3) 0.0520(12) Uani 0.45 1 d D U P B 2 F14B F 0.0914(6) 0.5686(3) 0.2140(4) 0.0768(17) Uani 0.45 1 d D U P B 2 F16 F -0.16194(12) 0.31697(7) 0.58832(7) 0.0311(3) Uani 1 1 d . . . . . F17 F -0.29880(12) 0.42855(7) 0.53149(7) 0.0352(3) Uani 1 1 d . . . . . F18 F -0.11342(15) 0.44409(9) 0.56747(8) 0.0443(3) Uani 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 B1 0.0186(9) 0.0181(9) 0.0188(9) -0.0047(8) -0.0032(8) -0.0021(8) C1 0.0215(9) 0.0170(8) 0.0191(8) -0.0023(7) -0.0037(7) -0.0040(7) C2 0.0214(9) 0.0177(8) 0.0180(8) -0.0039(7) -0.0007(7) -0.0042(7) C3 0.0211(9) 0.0198(9) 0.0153(8) -0.0025(7) -0.0037(7) -0.0011(7) C4 0.0202(9) 0.0191(8) 0.0162(8) -0.0023(7) -0.0038(7) -0.0021(7) C5 0.0181(8) 0.0189(8) 0.0177(8) -0.0021(7) -0.0069(7) -0.0056(7) C6 0.0209(9) 0.0193(9) 0.0186(8) -0.0022(7) -0.0051(7) -0.0022(7) C7 0.0369(11) 0.0277(10) 0.0179(9) -0.0003(8) 0.0027(8) -0.0008(8) C8 0.0492(13) 0.0229(10) 0.0256(10) 0.0035(8) 0.0042(9) 0.0032(9) C9 0.0359(11) 0.0177(9) 0.0261(10) -0.0012(8) 0.0010(8) 0.0017(8) C10 0.0211(9) 0.0183(9) 0.0209(9) -0.0025(7) -0.0030(7) -0.0050(7) C11 0.0254(9) 0.0246(9) 0.0168(8) -0.0033(7) -0.0065(7) 0.0005(7) C13 0.0261(9) 0.0177(9) 0.0236(9) -0.0022(7) -0.0014(7) -0.0042(7) C14 0.0210(9) 0.0172(8) 0.0276(9) -0.0073(7) -0.0061(7) -0.0014(7) C15 0.0240(10) 0.0300(10) 0.0315(10) -0.0067(8) -0.0037(8) -0.0071(8) C16 0.0229(10) 0.0372(11) 0.0462(13) -0.0149(10) -0.0043(9) -0.0096(9) C17 0.0215(10) 0.0339(11) 0.0534(13) -0.0209(10) -0.0164(9) 0.0025(8) C18 0.0325(11) 0.0241(10) 0.0392(11) -0.0088(8) -0.0204(9) 0.0047(8) C19 0.0271(10) 0.0170(9) 0.0326(10) -0.0033(7) -0.0125(8) -0.0018(7) C20 0.0347(11) 0.0196(9) 0.0240(9) 0.0018(7) -0.0046(8) -0.0093(8) C21 0.0437(12) 0.0191(9) 0.0310(11) 0.0045(8) -0.0133(9) -0.0040(8) C22 0.0324(10) 0.0210(9) 0.0218(9) 0.0019(7) -0.0095(8) -0.0023(8) C23 0.0199(9) 0.0191(8) 0.0206(9) -0.0045(7) -0.0058(7) -0.0007(7) C24 0.0248(9) 0.0307(10) 0.0205(9) -0.0032(8) -0.0050(7) -0.0066(8) C25 0.0293(10) 0.0419(12) 0.0232(10) -0.0056(8) -0.0104(8) -0.0089(9) C26 0.0241(10) 0.0344(11) 0.0329(11) -0.0092(9) -0.0088(8) -0.0087(8) C27 0.0240(9) 0.0232(9) 0.0272(10) -0.0035(7) -0.0027(8) -0.0071(7) C28 0.0246(9) 0.0193(9) 0.0210(9) -0.0028(7) -0.0075(7) -0.0027(7) F1 0.0336(6) 0.0189(5) 0.0240(5) 0.0010(4) -0.0016(5) 0.0022(4) F2 0.0693(10) 0.0467(8) 0.0643(9) -0.0382(7) -0.0475(8) 0.0256(7) F3 0.0285(6) 0.0347(7) 0.0429(7) 0.0051(5) 0.0095(5) 0.0054(5) C12 0.085(2) 0.0408(16) 0.0392(15) 0.0117(12) 0.0205(16) 0.0217(15) F22A 0.129(3) 0.082(2) 0.081(2) 0.039(2) -0.062(2) -0.036(2) F23A 0.120(2) 0.0288(11) 0.0417(12) 0.0138(9) 0.0425(13) 0.0075(12) F21A 0.0862(15) 0.0200(9) 0.0485(11) 0.0077(8) 0.0010(11) -0.0125(9) F21B 0.108(4) 0.094(4) 0.100(4) 0.005(3) -0.026(3) -0.032(3) F22B 0.067(3) 0.031(2) 0.025(2) 0.0142(19) 0.005(2) 0.025(2) F23B 0.089(3) 0.045(2) 0.0244(19) 0.0120(18) -0.009(2) 0.014(2) F7 0.0409(7) 0.0244(6) 0.0206(5) 0.0023(4) 0.0042(5) 0.0004(5) F8 0.0228(6) 0.0396(7) 0.0372(7) -0.0013(5) 0.0034(5) -0.0001(5) F9 0.0529(8) 0.0392(7) 0.0318(6) -0.0181(5) 0.0043(6) -0.0191(6) B2 0.0174(9) 0.0168(9) 0.0161(9) -0.0032(7) -0.0014(7) -0.0026(7) C29 0.0195(8) 0.0164(8) 0.0175(8) -0.0015(7) -0.0046(7) -0.0027(7) C30 0.0191(8) 0.0176(8) 0.0185(8) -0.0028(7) -0.0048(7) -0.0020(7) C31 0.0177(8) 0.0156(8) 0.0190(8) -0.0023(7) -0.0022(7) -0.0033(7) C32 0.0178(8) 0.0153(8) 0.0177(8) -0.0010(6) -0.0028(7) -0.0033(6) C33 0.0156(8) 0.0171(8) 0.0179(8) -0.0016(7) -0.0052(6) -0.0064(6) C34 0.0190(8) 0.0174(8) 0.0182(8) -0.0018(7) -0.0048(7) -0.0052(7) C35 0.0288(10) 0.0211(9) 0.0166(8) -0.0014(7) -0.0008(7) -0.0051(7) C36 0.0333(10) 0.0186(9) 0.0199(9) 0.0001(7) -0.0028(8) -0.0036(8) C37 0.0242(9) 0.0157(8) 0.0234(9) -0.0026(7) -0.0035(7) -0.0024(7) C38 0.0177(8) 0.0170(8) 0.0186(8) -0.0018(7) -0.0037(7) -0.0059(7) C39 0.0233(9) 0.0194(9) 0.0183(8) -0.0005(7) -0.0035(7) -0.0036(7) C40 0.0558(15) 0.0224(10) 0.0263(11) 0.0020(8) 0.0023(10) 0.0008(10) C41 0.0237(9) 0.0169(8) 0.0231(9) -0.0033(7) -0.0012(7) -0.0052(7) C42 0.0208(9) 0.0219(9) 0.0167(8) -0.0033(7) -0.0031(7) -0.0065(7) C43 0.0205(9) 0.0208(9) 0.0266(9) -0.0019(7) -0.0049(7) -0.0043(7) C44 0.0257(10) 0.0222(9) 0.0337(10) -0.0044(8) -0.0027(8) -0.0088(8) C45 0.0252(10) 0.0378(11) 0.0294(10) -0.0077(8) -0.0050(8) -0.0160(8) C46 0.0259(10) 0.0365(11) 0.0241(9) 0.0004(8) -0.0110(8) -0.0097(8) C47 0.0273(10) 0.0251(9) 0.0212(9) 0.0016(7) -0.0082(7) -0.0097(8) C48 0.0262(9) 0.0206(9) 0.0181(9) 0.0016(7) -0.0075(7) -0.0053(7) C49 0.0292(10) 0.0218(9) 0.0191(9) 0.0029(7) -0.0052(7) -0.0067(8) C50 0.0236(9) 0.0192(9) 0.0208(9) 0.0030(7) -0.0043(7) -0.0073(7) C51 0.0163(8) 0.0189(8) 0.0157(8) -0.0023(7) -0.0009(6) -0.0046(7) C52 0.0250(9) 0.0179(8) 0.0195(9) 0.0004(7) -0.0058(7) -0.0064(7) C53 0.0251(9) 0.0241(9) 0.0218(9) 0.0001(7) -0.0096(7) -0.0035(7) C54 0.0208(9) 0.0296(10) 0.0220(9) -0.0047(7) -0.0069(7) -0.0077(7) C55 0.0226(9) 0.0212(9) 0.0257(9) -0.0043(7) -0.0031(7) -0.0083(7) C56 0.0192(8) 0.0176(8) 0.0213(9) -0.0016(7) -0.0042(7) -0.0025(7) F10 0.0340(6) 0.0170(5) 0.0254(6) 0.0008(4) -0.0023(5) 0.0013(4) F11 0.0596(8) 0.0332(7) 0.0413(7) -0.0220(6) -0.0275(6) 0.0127(6) F12 0.0232(6) 0.0273(6) 0.0556(8) -0.0015(6) 0.0098(5) -0.0022(5) F15A 0.129(3) 0.0195(13) 0.0408(15) 0.0051(11) 0.0125(18) 0.0090(17) F13A 0.085(3) 0.083(3) 0.077(3) 0.045(2) -0.049(2) -0.026(2) F14A 0.0634(19) 0.0343(17) 0.0476(18) 0.0212(14) 0.0157(14) -0.0073(14) F15B 0.063(2) 0.0363(18) 0.0427(19) 0.0185(14) 0.0078(16) 0.0230(16) F13B 0.087(3) 0.0327(17) 0.0222(16) 0.0064(13) -0.0132(18) 0.0038(19) F14B 0.088(3) 0.057(3) 0.088(3) 0.026(2) -0.030(3) -0.043(2) F16 0.0385(6) 0.0238(6) 0.0184(5) 0.0027(4) 0.0034(5) 0.0001(5) F17 0.0233(6) 0.0314(6) 0.0351(6) 0.0027(5) 0.0060(5) 0.0022(5) F18 0.0551(8) 0.0548(8) 0.0317(7) -0.0247(6) 0.0105(6) -0.0320(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 C5 B1 C4 127.16(15) C5 B1 C1 125.84(15) C4 B1 C1 106.94(14) C2 C1 C14 125.39(16) C2 C1 B1 103.18(15) C14 C1 B1 131.42(15) C1 C2 C3 113.20(15) C1 C2 C20 138.12(17) C3 C2 C20 108.54(15) C4 C3 C2 113.39(15) C4 C3 C22 137.46(17) C2 C3 C22 108.98(15) C3 C4 C23 125.01(16) C3 C4 B1 103.15(15) C23 C4 B1 131.79(15) C10 C5 C6 115.50(15) C10 C5 B1 121.50(15) C6 C5 B1 122.98(15) C7 C6 C5 122.43(16) C7 C6 C11 116.40(16) C5 C6 C11 121.17(15) C8 C7 C6 119.72(18) C8 C7 H7 120.1 C6 C7 H7 120.1 C9 C8 C7 120.04(18) C9 C8 C12 119.78(19) C7 C8 C12 120.18(19) C8 C9 C10 119.26(17) C8 C9 H9 120.4 C10 C9 H9 120.4 C9 C10 C5 123.05(16) C9 C10 C13 116.41(16) C5 C10 C13 120.54(15) F2 C11 F3 105.59(16) F2 C11 F1 107.07(16) F3 C11 F1 106.41(14) F2 C11 C6 112.29(15) F3 C11 C6 112.20(15) F1 C11 C6 112.79(14) F9 C13 F8 106.29(15) F9 C13 F7 106.79(15) F8 C13 F7 106.12(14) F9 C13 C10 112.55(15) F8 C13 C10 112.23(15) F7 C13 C10 112.38(14) C19 C14 C15 117.44(17) C19 C14 C1 122.48(16) C15 C14 C1 120.08(17) C16 C15 C14 121.39(19) C16 C15 H15 119.3 C14 C15 H15 119.3 C17 C16 C15 120.23(19) C17 C16 H16 119.9 C15 C16 H16 119.9 C16 C17 C18 119.65(18) C16 C17 H17 120.2 C18 C17 H17 120.2 C17 C18 C19 120.22(19) C17 C18 H18 119.9 C19 C18 H18 119.9 C18 C19 C14 120.99(18) C18 C19 H19 119.5 C14 C19 H19 119.5 C2 C20 C21 102.91(15) C2 C20 H20A 111.2 C21 C20 H20A 111.2 C2 C20 H20B 111.2 C21 C20 H20B 111.2 H20A C20 H20B 109.1 C22 C21 C20 105.47(15) C22 C21 H21A 110.6 C20 C21 H21A 110.6 C22 C21 H21B 110.6 C20 C21 H21B 110.6 H21A C21 H21B 108.8 C3 C22 C21 102.86(15) C3 C22 H22A 111.2 C21 C22 H22A 111.2 C3 C22 H22B 111.2 C21 C22 H22B 111.2 H22A C22 H22B 109.1 C28 C23 C24 117.36(16) C28 C23 C4 122.27(16) C24 C23 C4 120.34(16) C25 C24 C23 121.31(17) C25 C24 H24 119.3 C23 C24 H24 119.3 C24 C25 C26 120.18(18) C24 C25 H25 119.9 C26 C25 H25 119.9 C27 C26 C25 119.51(17) C27 C26 H26 120.2 C25 C26 H26 120.2 C26 C27 C28 120.42(17) C26 C27 H27 119.8 C28 C27 H27 119.8 C27 C28 C23 121.17(17) C27 C28 H28 119.4 C23 C28 H28 119.4 F22A C12 F23A 114.1(3) F22A C12 F21A 105.1(3) F23A C12 F21A 94.5(3) F21B C12 F22B 117.8(6) F21B C12 C8 129.9(6) F22A C12 C8 118.6(4) F23A C12 C8 112.2(2) F21A C12 C8 109.0(2) F22B C12 C8 109.5(3) F21B C12 F23B 99.7(6) F22B C12 F23B 79.6(4) C8 C12 F23B 104.1(3) C29 B2 C33 126.56(15) C29 B2 C32 106.78(14) C33 B2 C32 126.59(15) C30 C29 C42 125.41(16) C30 C29 B2 103.42(15) C42 C29 B2 131.16(15) C29 C30 C31 113.11(15) C29 C30 C48 137.95(16) C31 C30 C48 108.91(14) C32 C31 C30 113.31(15) C32 C31 C50 137.85(16) C30 C31 C50 108.80(14) C31 C32 C51 125.16(15) C31 C32 B2 103.18(14) C51 C32 B2 131.63(15) C34 C33 C38 115.08(15) C34 C33 B2 122.81(15) C38 C33 B2 122.12(15) C35 C34 C33 122.83(16) C35 C34 C39 116.44(15) C33 C34 C39 120.73(15) C36 C35 C34 119.68(16) C36 C35 H35 120.2 C34 C35 H35 120.2 C35 C36 C37 119.78(16) C35 C36 C40 120.50(17) C37 C36 C40 119.72(17) C36 C37 C38 119.60(16) C36 C37 H37 120.2 C38 C37 H37 120.2 C37 C38 C33 123.02(16) C37 C38 C41 115.74(15) C33 C38 C41 121.22(15) F11 C39 F12 106.45(15) F11 C39 F10 106.29(14) F12 C39 F10 106.39(14) F11 C39 C34 112.46(14) F12 C39 C34 112.53(14) F10 C39 C34 112.25(14) F13A C40 F15A 113.1(4) F14B C40 F13B 107.4(4) F14B C40 F15B 110.2(4) F13B C40 F15B 99.3(3) F13A C40 F14A 107.4(3) F15A C40 F14A 98.8(3) F14B C40 C36 116.3(3) F13A C40 C36 114.8(3) F15A C40 C36 111.6(2) F13B C40 C36 110.8(3) F15B C40 C36 111.6(2) F14A C40 C36 109.9(2) F18 C41 F16 107.12(15) F18 C41 F17 105.93(15) F16 C41 F17 106.21(14) F18 C41 C38 112.00(14) F16 C41 C38 113.08(14) F17 C41 C38 112.03(15) C43 C42 C47 117.29(16) C43 C42 C29 122.31(16) C47 C42 C29 120.40(16) C44 C43 C42 120.99(17) C44 C43 H43 119.5 C42 C43 H43 119.5 C45 C44 C43 120.41(17) C45 C44 H44 119.8 C43 C44 H44 119.8 C44 C45 C46 119.61(17) C44 C45 H45 120.2 C46 C45 H45 120.2 C47 C46 C45 120.04(18) C47 C46 H46 120.0 C45 C46 H46 120.0 C46 C47 C42 121.56(17) C46 C47 H47 119.2 C42 C47 H47 119.2 C30 C48 C49 103.66(14) C30 C48 H48A 111.0 C49 C48 H48A 111.0 C30 C48 H48B 111.0 C49 C48 H48B 111.0 H48A C48 H48B 109.0 C48 C49 C50 105.26(14) C48 C49 H49A 110.7 C50 C49 H49A 110.7 C48 C49 H49B 110.7 C50 C49 H49B 110.7 H49A C49 H49B 108.8 C31 C50 C49 103.62(14) C31 C50 H50A 111.0 C49 C50 H50A 111.0 C31 C50 H50B 111.0 C49 C50 H50B 111.0 H50A C50 H50B 109.0 C52 C51 C56 117.31(16) C52 C51 C32 122.38(15) C56 C51 C32 120.30(15) C53 C52 C51 121.06(16) C53 C52 H52 119.5 C51 C52 H52 119.5 C54 C53 C52 120.51(17) C54 C53 H53 119.7 C52 C53 H53 119.7 C53 C54 C55 119.33(16) C53 C54 H54 120.3 C55 C54 H54 120.3 C56 C55 C54 120.35(16) C56 C55 H55 119.8 C54 C55 H55 119.8 C55 C56 C51 121.38(16) C55 C56 H56 119.3 C51 C56 H56 119.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance B1 C5 1.591(2) B1 C4 1.591(3) B1 C1 1.591(3) C1 C2 1.352(2) C1 C14 1.471(2) C2 C3 1.488(2) C2 C20 1.503(2) C3 C4 1.350(2) C3 C22 1.499(2) C4 C23 1.469(2) C5 C10 1.401(2) C5 C6 1.402(2) C6 C7 1.386(3) C6 C11 1.497(2) C7 C8 1.384(3) C7 H7 0.9500 C8 C9 1.381(3) C8 C12 1.487(3) C9 C10 1.385(3) C9 H9 0.9500 C10 C13 1.493(2) C11 F2 1.326(2) C11 F3 1.336(2) C11 F1 1.336(2) C13 F9 1.332(2) C13 F8 1.336(2) C13 F7 1.346(2) C14 C19 1.398(3) C14 C15 1.404(3) C15 C16 1.383(3) C15 H15 0.9500 C16 C17 1.379(3) C16 H16 0.9500 C17 C18 1.387(3) C17 H17 0.9500 C18 C19 1.390(3) C18 H18 0.9500 C19 H19 0.9500 C20 C21 1.543(3) C20 H20A 0.9900 C20 H20B 0.9900 C21 C22 1.539(3) C21 H21A 0.9900 C21 H21B 0.9900 C22 H22A 0.9900 C22 H22B 0.9900 C23 C28 1.398(3) C23 C24 1.404(2) C24 C25 1.382(3) C24 H24 0.9500 C25 C26 1.387(3) C25 H25 0.9500 C26 C27 1.381(3) C26 H26 0.9500 C27 C28 1.386(3) C27 H27 0.9500 C28 H28 0.9500 C12 F21B 1.037(8) C12 F22A 1.181(5) C12 F23A 1.352(4) C12 F21A 1.441(4) C12 F22B 1.447(7) C12 F23B 1.626(6) B2 C29 1.589(2) B2 C33 1.591(2) B2 C32 1.591(2) C29 C30 1.354(2) C29 C42 1.471(2) C30 C31 1.485(2) C30 C48 1.500(2) C31 C32 1.355(2) C31 C50 1.501(2) C32 C51 1.469(2) C33 C34 1.403(2) C33 C38 1.406(2) C34 C35 1.390(2) C34 C39 1.499(2) C35 C36 1.383(3) C35 H35 0.9500 C36 C37 1.383(3) C36 C40 1.499(3) C37 C38 1.386(2) C37 H37 0.9500 C38 C41 1.497(2) C39 F11 1.332(2) C39 F12 1.332(2) C39 F10 1.342(2) C40 F14B 1.214(5) C40 F13A 1.260(5) C40 F15A 1.329(4) C40 F13B 1.346(5) C40 F15B 1.360(4) C40 F14A 1.390(4) C41 F18 1.334(2) C41 F16 1.336(2) C41 F17 1.338(2) C42 C43 1.401(2) C42 C47 1.405(3) C43 C44 1.387(3) C43 H43 0.9500 C44 C45 1.382(3) C44 H44 0.9500 C45 C46 1.386(3) C45 H45 0.9500 C46 C47 1.379(3) C46 H46 0.9500 C47 H47 0.9500 C48 C49 1.544(2) C48 H48A 0.9900 C48 H48B 0.9900 C49 C50 1.546(2) C49 H49A 0.9900 C49 H49B 0.9900 C50 H50A 0.9900 C50 H50B 0.9900 C51 C52 1.403(2) C51 C56 1.405(2) C52 C53 1.388(3) C52 H52 0.9500 C53 C54 1.386(3) C53 H53 0.9500 C54 C55 1.387(3) C54 H54 0.9500 C55 C56 1.382(3) C55 H55 0.9500 C56 H56 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 C5 B1 C1 C2 -173.75(16) C4 B1 C1 C2 3.69(18) C5 B1 C1 C14 5.6(3) C4 B1 C1 C14 -176.97(17) C14 C1 C2 C3 177.88(16) B1 C1 C2 C3 -2.72(19) C14 C1 C2 C20 -7.0(3) B1 C1 C2 C20 172.4(2) C1 C2 C3 C4 0.6(2) C20 C2 C3 C4 -175.91(15) C1 C2 C3 C22 176.82(15) C20 C2 C3 C22 0.28(19) C2 C3 C4 C23 179.55(15) C22 C3 C4 C23 4.9(3) C2 C3 C4 B1 1.83(19) C22 C3 C4 B1 -172.8(2) C5 B1 C4 C3 174.05(17) C1 B1 C4 C3 -3.34(18) C5 B1 C4 C23 -3.4(3) C1 B1 C4 C23 179.17(17) C4 B1 C5 C10 92.2(2) C1 B1 C5 C10 -90.9(2) C4 B1 C5 C6 -88.9(2) C1 B1 C5 C6 88.0(2) C10 C5 C6 C7 -0.4(3) B1 C5 C6 C7 -179.37(17) C10 C5 C6 C11 178.95(16) B1 C5 C6 C11 0.0(3) C5 C6 C7 C8 0.3(3) C11 C6 C7 C8 -179.1(2) C6 C7 C8 C9 0.3(4) C6 C7 C8 C12 180.0(3) C7 C8 C9 C10 -0.8(4) C12 C8 C9 C10 179.6(3) C8 C9 C10 C5 0.6(3) C8 C9 C10 C13 -179.1(2) C6 C5 C10 C9 0.0(3) B1 C5 C10 C9 178.94(17) C6 C5 C10 C13 179.70(16) B1 C5 C10 C13 -1.3(3) C7 C6 C11 F2 67.8(2) C5 C6 C11 F2 -111.66(19) C7 C6 C11 F3 -51.0(2) C5 C6 C11 F3 129.59(17) C7 C6 C11 F1 -171.15(17) C5 C6 C11 F1 9.4(2) C9 C10 C13 F9 61.2(2) C5 C10 C13 F9 -118.54(18) C9 C10 C13 F8 -58.7(2) C5 C10 C13 F8 121.60(18) C9 C10 C13 F7 -178.20(17) C5 C10 C13 F7 2.1(2) C2 C1 C14 C19 156.03(18) B1 C1 C14 C19 -23.2(3) C2 C1 C14 C15 -23.2(3) B1 C1 C14 C15 157.61(18) C19 C14 C15 C16 -2.9(3) C1 C14 C15 C16 176.36(17) C14 C15 C16 C17 0.8(3) C15 C16 C17 C18 1.4(3) C16 C17 C18 C19 -1.4(3) C17 C18 C19 C14 -0.8(3) C15 C14 C19 C18 2.9(3) C1 C14 C19 C18 -176.32(17) C1 C2 C20 C21 -155.5(2) C3 C2 C20 C21 19.71(19) C2 C20 C21 C22 -32.19(19) C4 C3 C22 C21 154.6(2) C2 C3 C22 C21 -20.20(19) C20 C21 C22 C3 32.32(19) C3 C4 C23 C28 -150.98(18) B1 C4 C23 C28 26.0(3) C3 C4 C23 C24 27.3(3) B1 C4 C23 C24 -155.71(18) C28 C23 C24 C25 2.2(3) C4 C23 C24 C25 -176.18(17) C23 C24 C25 C26 -0.4(3) C24 C25 C26 C27 -1.1(3) C25 C26 C27 C28 0.8(3) C26 C27 C28 C23 1.0(3) C24 C23 C28 C27 -2.4(3) C4 C23 C28 C27 175.90(16) C9 C8 C12 F21B -118.8(8) C7 C8 C12 F21B 61.5(9) C9 C8 C12 F22A 68.7(5) C7 C8 C12 F22A -110.9(4) C9 C8 C12 F23A -154.8(3) C7 C8 C12 F23A 25.6(5) C9 C8 C12 F21A -51.4(4) C7 C8 C12 F21A 128.9(3) C9 C8 C12 F22B 41.4(5) C7 C8 C12 F22B -138.3(4) C9 C8 C12 F23B 125.2(3) C7 C8 C12 F23B -54.5(4) C33 B2 C29 C30 172.92(16) C32 B2 C29 C30 -4.34(18) C33 B2 C29 C42 -6.3(3) C32 B2 C29 C42 176.42(17) C42 C29 C30 C31 -178.01(15) B2 C29 C30 C31 2.70(19) C42 C29 C30 C48 4.6(3) B2 C29 C30 C48 -174.6(2) C29 C30 C31 C32 0.2(2) C48 C30 C31 C32 178.34(15) C29 C30 C31 C50 -178.03(15) C48 C30 C31 C50 0.09(19) C30 C31 C32 C51 179.04(15) C50 C31 C32 C51 -3.4(3) C30 C31 C32 B2 -3.00(19) C50 C31 C32 B2 174.5(2) C29 B2 C32 C31 4.45(18) C33 B2 C32 C31 -172.81(16) C29 B2 C32 C51 -177.79(16) C33 B2 C32 C51 5.0(3) C29 B2 C33 C34 92.5(2) C32 B2 C33 C34 -90.8(2) C29 B2 C33 C38 -87.7(2) C32 B2 C33 C38 89.0(2) C38 C33 C34 C35 -0.4(2) B2 C33 C34 C35 179.37(16) C38 C33 C34 C39 179.28(15) B2 C33 C34 C39 -0.9(2) C33 C34 C35 C36 -0.5(3) C39 C34 C35 C36 179.73(17) C34 C35 C36 C37 1.0(3) C34 C35 C36 C40 -179.00(19) C35 C36 C37 C38 -0.4(3) C40 C36 C37 C38 179.57(19) C36 C37 C38 C33 -0.6(3) C36 C37 C38 C41 177.97(17) C34 C33 C38 C37 1.0(2) B2 C33 C38 C37 -178.78(16) C34 C33 C38 C41 -177.50(15) B2 C33 C38 C41 2.7(2) C35 C34 C39 F11 -64.1(2) C33 C34 C39 F11 116.14(18) C35 C34 C39 F12 56.1(2) C33 C34 C39 F12 -123.64(17) C35 C34 C39 F10 176.07(15) C33 C34 C39 F10 -3.7(2) C35 C36 C40 F14B -77.5(4) C37 C36 C40 F14B 102.5(4) C35 C36 C40 F13A 73.6(4) C37 C36 C40 F13A -106.4(3) C35 C36 C40 F15A -156.1(3) C37 C36 C40 F15A 23.9(4) C35 C36 C40 F13B 45.4(4) C37 C36 C40 F13B -134.5(3) C35 C36 C40 F15B 155.1(3) C37 C36 C40 F15B -24.9(4) C35 C36 C40 F14A -47.6(3) C37 C36 C40 F14A 132.4(3) C37 C38 C41 F18 -66.7(2) C33 C38 C41 F18 111.96(18) C37 C38 C41 F16 172.18(15) C33 C38 C41 F16 -9.2(2) C37 C38 C41 F17 52.2(2) C33 C38 C41 F17 -129.17(16) C30 C29 C42 C43 -156.90(18) B2 C29 C42 C43 22.2(3) C30 C29 C42 C47 23.8(3) B2 C29 C42 C47 -157.11(18) C47 C42 C43 C44 -2.7(3) C29 C42 C43 C44 177.93(17) C42 C43 C44 C45 0.3(3) C43 C44 C45 C46 2.3(3) C44 C45 C46 C47 -2.3(3) C45 C46 C47 C42 -0.2(3) C43 C42 C47 C46 2.7(3) C29 C42 C47 C46 -177.99(17) C29 C30 C48 C49 158.6(2) C31 C30 C48 C49 -18.82(18) C30 C48 C49 C50 30.09(18) C32 C31 C50 C49 -159.0(2) C30 C31 C50 C49 18.65(18) C48 C49 C50 C31 -30.03(18) C31 C32 C51 C52 154.95(17) B2 C32 C51 C52 -22.4(3) C31 C32 C51 C56 -24.1(3) B2 C32 C51 C56 158.59(17) C56 C51 C52 C53 2.5(3) C32 C51 C52 C53 -176.54(16) C51 C52 C53 C54 -0.9(3) C52 C53 C54 C55 -1.1(3) C53 C54 C55 C56 1.4(3) C54 C55 C56 C51 0.4(3) C52 C51 C56 C55 -2.3(2) C32 C51 C56 C55 176.80(16)