#------------------------------------------------------------------------------ #$Date: 2018-02-04 00:28:20 +0200 (Sun, 04 Feb 2018) $ #$Revision: 206127 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514343.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_4514343 loop_ _publ_author_name 'See, Jie Yang' 'Yang, Hui' 'Zhao, Yu' 'Wong, Ming Wah' 'Ke, Zhihai' 'Yeung, Ying-Yeung' _publ_section_title ; Desymmetrizing Enantio- and Diastereoselective Selenoetherification through Supramolecular Catalysis ; _journal_issue 2 _journal_name_full 'ACS Catalysis' _journal_page_first 850 _journal_paper_doi 10.1021/acscatal.7b03510 _journal_volume 8 _journal_year 2018 _chemical_formula_sum 'C18 H18 F2 O4 Se' _chemical_formula_weight 415.28 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 101.477(2) _cell_angle_gamma 90 _cell_formula_units_Z 6 _cell_length_a 6.7417(5) _cell_length_b 22.7327(16) _cell_length_c 16.9277(11) _cell_measurement_reflns_used 9984 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.58 _cell_measurement_theta_min 2.61 _cell_volume 2542.4(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_unetI/netI 0.0356 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 65972 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.172 _exptl_absorpt_coefficient_mu 2.256 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6424 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description Block _exptl_crystal_F_000 1260 _exptl_crystal_size_max 0.265 _exptl_crystal_size_mid 0.244 _exptl_crystal_size_min 0.168 _refine_diff_density_max 0.247 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.059 _refine_ls_abs_structure_details ; Flack x determined using 5506 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0079(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 695 _refine_ls_number_reflns 12538 _refine_ls_number_restraints 333 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0228 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+0.7273P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.0478 _reflns_Friedel_coverage 0.951 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 11974 _reflns_number_total 12538 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs7b03510_si_004.cif _cod_data_source_block g400 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_exptl_crystal_density_meas' value 'Not Measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 4514341--4514343.cif. ; _cod_database_code 4514343 _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_res_file ; g400.res created by SHELXL-2014/7 TITL G400.res in P2(1) CELL 0.71073 6.7417 22.7327 16.9277 90.000 101.477 90.000 ZERR 6.000 0.0005 0.0016 0.0011 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H O F Se UNIT 108 108 24 12 6 OMIT 0 -5 1 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 DFIX 0.85 0.005 O5 H5O o1 h1o O2 H2O O6 H6O O9 H9O O10 H10O ISOR 0.002 0.003 $C SHEL 9999 0.75 CONF dfix 2.1 0.01 H21 H6o h9o h38 TWIN -1 0 0 0 -1 0 1 0 1 SHEL 9999 0.75 EQIV $1 x+1, y, z HTAB O1 Se2_$1 HTAB O1 O8_$1 HTAB O2 Se2 HTAB O5 Se3 EQIV $2 x-1, y, z HTAB O6 Se3_$2 HTAB O6 O11_$2 EQIV $3 x+1, y, z+1 HTAB O9 Se1_$3 EQIV $4 x, y, z+1 HTAB O10 O3_$4 HTAB TEMP -173.350 WGHT 0.006800 0.727300 BASF 0.50198 FVAR 0.13645 SE1 5 0.385854 0.514765 0.228394 11.00000 0.01236 0.01875 = 0.00701 -0.00198 0.00033 0.00275 SE2 5 0.011488 0.494033 0.560090 11.00000 0.01422 0.01717 = 0.00794 0.00224 0.00187 0.00488 SE3 5 0.694739 0.496289 0.895893 11.00000 0.02113 0.04284 = 0.00809 -0.00267 -0.00088 0.01368 F1 4 1.233150 0.290501 0.100145 11.00000 0.01185 0.03382 = 0.03079 -0.02069 0.01095 -0.00537 F2 4 -0.621948 0.721518 0.044933 11.00000 0.02252 0.03384 = 0.02432 0.01397 -0.00172 0.01181 F3 4 0.849907 0.288682 0.387172 11.00000 0.02238 0.03082 = 0.03558 -0.00614 0.01885 -0.00069 F4 4 -0.969614 0.720356 0.428323 11.00000 0.02028 0.03059 = 0.03738 0.00451 -0.00028 0.00753 F5 4 1.531263 0.275884 0.734551 11.00000 0.03711 0.04005 = 0.05059 -0.01175 0.03110 0.00319 F6 4 -0.291690 0.706960 0.744287 11.00000 0.02043 0.02911 = 0.05414 0.01365 0.00093 0.00713 O1 3 0.699746 0.543484 0.392091 11.00000 0.00850 0.01262 = 0.01471 -0.00265 0.00349 0.00321 H1O 2 0.723364 0.558436 0.438923 11.00000 -1.20000 O2 3 0.181132 0.493051 0.384158 11.00000 0.01555 0.01556 = 0.01751 0.00395 0.00571 0.00173 H2O 2 0.174555 0.488699 0.433341 11.00000 -1.20000 O3 3 0.662181 0.399854 0.236432 11.00000 0.01294 0.01769 = 0.02393 -0.01612 -0.00357 -0.00163 O4 3 0.086153 0.623816 0.206514 11.00000 0.00670 0.03487 = 0.02124 0.01752 0.00547 0.00382 O5 3 0.360078 0.522338 0.717272 11.00000 0.01484 0.03405 = 0.01303 0.00035 -0.00836 -0.00386 H5O 2 0.444496 0.540794 0.752729 11.00000 -1.20000 O6 3 -0.150641 0.469348 0.722950 11.00000 0.02737 0.04131 = 0.01190 0.00412 0.01073 0.00005 H6O 2 -0.175767 0.468037 0.770116 11.00000 -1.20000 O7 3 0.297366 0.384446 0.547390 11.00000 0.02004 0.02013 = 0.02835 -0.00377 0.00697 0.00111 O8 3 -0.260260 0.609240 0.558998 11.00000 0.01237 0.01506 = 0.02298 0.00275 0.00297 0.00125 O9 3 1.033116 0.513819 1.054560 11.00000 0.01680 0.03357 = 0.01367 -0.00435 -0.00616 -0.00084 H9O 2 1.143636 0.499858 1.080763 11.00000 -1.20000 O10 3 0.518253 0.462913 1.056764 11.00000 0.03148 0.01968 = 0.02352 0.00514 0.01447 -0.00791 H10O 2 0.557035 0.434814 1.089278 11.00000 -1.20000 O11 3 0.970569 0.385278 0.876174 11.00000 0.01662 0.03278 = 0.02164 -0.01678 0.00399 0.00446 O12 3 0.419356 0.607390 0.897791 11.00000 0.00393 0.03386 = 0.03079 0.01096 0.00440 0.00396 C1 1 0.520124 0.464369 0.318241 11.00000 0.01409 0.00994 = 0.01342 0.00018 0.00326 -0.00134 AFIX 13 H1A 2 0.426343 0.431323 0.324251 11.00000 -1.20000 AFIX 0 C2 1 0.541192 0.503362 0.392225 11.00000 0.01097 0.00581 = 0.00623 -0.00073 -0.00050 0.00047 AFIX 13 H2A 2 0.569963 0.478840 0.442246 11.00000 -1.20000 AFIX 0 C3 1 0.338307 0.535197 0.385777 11.00000 0.01070 0.01015 = 0.00616 -0.00357 0.00208 0.00204 AFIX 13 H3 2 0.343555 0.562998 0.431929 11.00000 -1.20000 AFIX 0 C4 1 0.306042 0.569164 0.305251 11.00000 0.00975 0.00653 = 0.00966 0.00022 0.00173 0.00011 AFIX 13 H4 2 0.399424 0.603776 0.311739 11.00000 -1.20000 AFIX 0 C5 1 0.711149 0.438858 0.303562 11.00000 0.01177 0.00710 = 0.01433 -0.00376 0.00186 -0.00086 AFIX 23 H5A 2 0.802023 0.470456 0.291745 11.00000 -1.20000 H5B 2 0.781026 0.417151 0.351840 11.00000 -1.20000 AFIX 0 C6 1 0.811209 0.371198 0.208824 11.00000 0.01703 0.01244 = 0.01672 -0.00251 0.00473 -0.00132 C7 1 0.747827 0.332954 0.143877 11.00000 0.01336 0.01567 = 0.02047 -0.00249 0.00156 -0.00381 AFIX 43 H7 2 0.607738 0.325854 0.124465 11.00000 -1.20000 AFIX 0 C8 1 0.890629 0.305646 0.108279 11.00000 0.02213 0.01609 = 0.01701 -0.00319 0.00287 -0.00424 AFIX 43 H8 2 0.850039 0.279712 0.064006 11.00000 -1.20000 AFIX 0 C9 1 1.092047 0.316486 0.137740 11.00000 0.01460 0.01627 = 0.01901 -0.00270 0.00950 0.00242 C10 1 1.157268 0.352212 0.203058 11.00000 0.00936 0.01496 = 0.01668 -0.00197 0.00048 -0.00309 AFIX 43 H10A 2 1.297883 0.357848 0.223159 11.00000 -1.20000 AFIX 0 C11 1 1.016166 0.379915 0.239297 11.00000 0.01969 0.01342 = 0.01290 0.00016 0.00176 -0.00103 AFIX 43 H11 2 1.058939 0.404711 0.284664 11.00000 -1.20000 AFIX 0 C12 1 0.090471 0.590892 0.278520 11.00000 0.01216 0.01146 = 0.00839 0.00355 0.00403 0.00162 AFIX 23 H12A 2 -0.004530 0.557286 0.268045 11.00000 -1.20000 H12B 2 0.051448 0.616059 0.320662 11.00000 -1.20000 AFIX 0 C13 1 -0.096460 0.646998 0.168765 11.00000 0.01235 0.01188 = 0.01740 -0.00008 0.00208 0.00142 C14 1 -0.096467 0.680061 0.099404 11.00000 0.01802 0.01715 = 0.01947 0.00581 0.00588 -0.00261 AFIX 43 H14 2 0.026307 0.685212 0.080752 11.00000 -1.20000 AFIX 0 C15 1 -0.271250 0.705301 0.057625 11.00000 0.02032 0.01197 = 0.01179 0.00520 0.00257 -0.00028 AFIX 43 H15 2 -0.271239 0.727591 0.010154 11.00000 -1.20000 AFIX 0 C16 1 -0.444988 0.697466 0.086212 11.00000 0.01829 0.01240 = 0.01559 0.00373 -0.00485 0.00373 C17 1 -0.452767 0.665327 0.154277 11.00000 0.01588 0.01903 = 0.01854 -0.00060 0.00417 0.00180 AFIX 43 H17 2 -0.576941 0.660590 0.172009 11.00000 -1.20000 AFIX 0 C18 1 -0.275730 0.639830 0.196809 11.00000 0.01621 0.01392 = 0.01479 0.00160 0.00065 0.00070 AFIX 43 H18 2 -0.277111 0.617805 0.244390 11.00000 -1.20000 AFIX 0 C19 1 0.172984 0.442219 0.642846 11.00000 0.01854 0.02109 = 0.01367 0.00545 0.00046 0.00355 AFIX 13 H19 2 0.087985 0.407607 0.651234 11.00000 -1.20000 AFIX 0 C20 1 0.208477 0.480068 0.719502 11.00000 0.02112 0.02906 = 0.01180 0.00550 0.00157 0.00429 AFIX 13 H20 2 0.248629 0.454460 0.768088 11.00000 -1.20000 AFIX 0 C21 1 0.009091 0.511870 0.722745 11.00000 0.02077 0.02590 = 0.01381 -0.00255 0.00121 0.00000 AFIX 13 H21 2 0.025325 0.537982 0.771149 11.00000 -1.20000 AFIX 0 C22 1 -0.035895 0.547598 0.646240 11.00000 0.01535 0.01598 = 0.01124 -0.00307 0.00239 0.00421 AFIX 13 H22 2 0.061327 0.581232 0.650806 11.00000 -1.20000 AFIX 0 C23 1 0.361591 0.420211 0.618254 11.00000 0.01583 0.01835 = 0.01964 0.00375 0.00353 0.00134 AFIX 23 H23A 2 0.444761 0.453633 0.606081 11.00000 -1.20000 H23B 2 0.443246 0.396591 0.662123 11.00000 -1.20000 AFIX 0 C24 1 0.443591 0.360641 0.511567 11.00000 0.01818 0.01420 = 0.01677 -0.00121 0.00464 -0.00067 C25 1 0.372669 0.329433 0.440041 11.00000 0.01418 0.01918 = 0.01999 0.00067 0.00072 -0.00032 AFIX 43 H25 2 0.231375 0.324995 0.420310 11.00000 -1.20000 AFIX 0 C26 1 0.508970 0.305279 0.398616 11.00000 0.02644 0.02048 = 0.01870 -0.00333 0.00202 -0.00180 AFIX 43 H26 2 0.463629 0.283739 0.350305 11.00000 -1.20000 AFIX 0 C27 1 0.713728 0.313075 0.428934 11.00000 0.01583 0.01335 = 0.02167 0.00001 0.00699 0.00134 C28 1 0.787599 0.343306 0.498299 11.00000 0.01471 0.01543 = 0.02172 -0.00236 0.00460 -0.00114 AFIX 43 H28 2 0.929169 0.347824 0.517243 11.00000 -1.20000 AFIX 0 C29 1 0.648402 0.367478 0.540736 11.00000 0.01515 0.01337 = 0.01773 -0.00055 0.00280 0.00074 AFIX 43 H29 2 0.694993 0.388489 0.589403 11.00000 -1.20000 AFIX 0 C30 1 -0.254206 0.571675 0.628143 11.00000 0.01552 0.01958 = 0.01479 -0.00298 0.00108 0.00171 AFIX 23 H30A 2 -0.353672 0.539290 0.615596 11.00000 -1.20000 H30B 2 -0.283109 0.594312 0.674525 11.00000 -1.20000 AFIX 0 C31 1 -0.444809 0.638314 0.533359 11.00000 0.01050 0.01056 = 0.01646 -0.00387 0.00016 0.00276 C32 1 -0.446609 0.675083 0.467946 11.00000 0.01814 0.01454 = 0.02134 0.00128 0.00641 -0.00052 AFIX 43 H32 2 -0.326232 0.680794 0.447764 11.00000 -1.20000 AFIX 0 C33 1 -0.622117 0.703402 0.432030 11.00000 0.01956 0.01577 = 0.02371 0.00286 0.00473 -0.00017 AFIX 43 H33 2 -0.624815 0.728752 0.387213 11.00000 -1.20000 AFIX 0 C34 1 -0.795504 0.693811 0.463292 11.00000 0.01615 0.01612 = 0.02109 -0.00136 0.00180 0.00012 C35 1 -0.795014 0.659342 0.529672 11.00000 0.01353 0.01986 = 0.02202 -0.00348 0.00411 0.00305 AFIX 43 H35 2 -0.914383 0.654898 0.550926 11.00000 -1.20000 AFIX 0 C36 1 -0.615450 0.630683 0.565821 11.00000 0.01232 0.01114 = 0.01646 -0.00189 0.00348 -0.00060 AFIX 43 H36 2 -0.611358 0.606447 0.611837 11.00000 -1.20000 AFIX 0 C37 1 0.843506 0.438512 0.974753 11.00000 0.01664 0.01873 = 0.01617 -0.00422 0.00326 0.00197 AFIX 13 H37 2 0.752171 0.404327 0.978074 11.00000 -1.20000 AFIX 0 C38 1 0.876800 0.471026 1.053808 11.00000 0.02393 0.02206 = 0.01117 0.00094 0.00166 -0.00267 AFIX 13 H38 2 0.914548 0.443073 1.099969 11.00000 -1.20000 AFIX 0 C39 1 0.682518 0.504096 1.059366 11.00000 0.02278 0.02172 = 0.01395 -0.00189 0.00432 -0.00316 AFIX 13 H39 2 0.702470 0.527846 1.110059 11.00000 -1.20000 AFIX 0 C40 1 0.637701 0.544584 0.985351 11.00000 0.01036 0.01674 = 0.01461 -0.00230 0.00159 -0.00070 AFIX 13 H40 2 0.733942 0.578524 0.994149 11.00000 -1.20000 AFIX 0 C41 1 1.029806 0.416383 0.951507 11.00000 0.01681 0.01869 = 0.01827 0.00088 0.00327 -0.00123 AFIX 23 H41A 2 1.120405 0.449569 0.945129 11.00000 -1.20000 H41B 2 1.102870 0.389631 0.993580 11.00000 -1.20000 AFIX 0 C42 1 1.119904 0.356487 0.846026 11.00000 0.01834 0.01394 = 0.01744 -0.00191 0.00516 0.00085 C43 1 1.050299 0.322624 0.777806 11.00000 0.02410 0.01851 = 0.02255 -0.00452 0.00894 -0.00185 AFIX 43 H43 2 0.909428 0.318494 0.756856 11.00000 -1.20000 AFIX 0 C44 1 1.192176 0.294870 0.740870 11.00000 0.03142 0.01909 = 0.02580 -0.00349 0.01216 -0.00257 AFIX 43 H44 2 1.149548 0.270853 0.694685 11.00000 -1.20000 AFIX 0 C45 1 1.392870 0.302673 0.771944 11.00000 0.02660 0.02021 = 0.03125 -0.00213 0.01391 0.00380 C46 1 1.463825 0.334876 0.838695 11.00000 0.01757 0.02213 = 0.03065 0.00006 0.00814 0.00158 AFIX 43 H46 2 1.605097 0.338632 0.859049 11.00000 -1.20000 AFIX 0 C47 1 1.322521 0.362657 0.877143 11.00000 0.01936 0.01524 = 0.01893 -0.00269 0.00672 -0.00138 AFIX 43 H47 2 1.367179 0.385518 0.924309 11.00000 -1.20000 AFIX 0 C48 1 0.420521 0.568279 0.966169 11.00000 0.01672 0.01959 = 0.01824 0.00224 0.00385 0.00103 AFIX 23 H48A 2 0.321695 0.535925 0.951646 11.00000 -1.20000 H48B 2 0.388299 0.590063 1.012671 11.00000 -1.20000 AFIX 0 C49 1 0.233772 0.632138 0.865147 11.00000 0.01126 0.01281 = 0.02035 -0.00107 -0.00105 0.00208 C50 1 0.233626 0.664850 0.794869 11.00000 0.01700 0.01678 = 0.02798 -0.00065 0.00590 0.00023 AFIX 43 H50 2 0.354851 0.669302 0.774892 11.00000 -1.20000 AFIX 0 C51 1 0.055374 0.690674 0.754691 11.00000 0.02185 0.01563 = 0.02436 0.00284 0.00256 -0.00203 AFIX 43 H51 2 0.051773 0.713326 0.707265 11.00000 -1.20000 AFIX 0 C52 1 -0.116729 0.682286 0.786085 11.00000 0.01710 0.01775 = 0.02744 -0.00077 0.00021 0.00060 C53 1 -0.120089 0.650999 0.854635 11.00000 0.01459 0.02081 = 0.02565 -0.00020 0.00391 0.00093 AFIX 43 H53 2 -0.241976 0.646998 0.874260 11.00000 -1.20000 AFIX 0 C54 1 0.058451 0.625036 0.895306 11.00000 0.01457 0.01431 = 0.01778 0.00181 0.00049 -0.00026 AFIX 43 H54 2 0.060078 0.602812 0.942958 11.00000 -1.20000 AFIX 0 HKLF 4 REM G400.res in P2(1) REM R1 = 0.0228 for 11974 Fo > 4sig(Fo) and 0.0260 for all 12538 data REM 695 parameters refined using 333 restraints END WGHT 0.0068 0.7273 REM Instructions for potential hydrogen bonds HTAB O1 Se2_$1 HTAB O1 O8_$1 HTAB O2 Se2 HTAB O5 Se3 HTAB O6 Se3_$2 HTAB O6 O11_$2 HTAB O9 Se1_$3 HTAB O10 O3_$4 HTAB C7 F1_$2 EQIV $5 -x, y-1/2, -z HTAB C8 F2_$5 HTAB C10 O3_$1 HTAB C11 O2_$1 EQIV $6 -x+1, y+1/2, -z HTAB C15 F1_$6 HTAB C17 O4_$2 EQIV $7 -x, y-1/2, -z+1 HTAB C26 F6_$7 HTAB C28 O7_$1 EQIV $8 -x+1, y+1/2, -z+1 HTAB C33 F5_$8 HTAB C35 O8_$2 HTAB C36 O5_$2 HTAB C44 F4_$7 HTAB C46 O11_$1 HTAB C51 F3_$8 HTAB C53 O12_$2 REM Highest difference peak 0.247, deepest hole -0.689, 1-sigma level 0.059 Q1 1 0.0431 0.5500 0.5581 11.00000 0.05 0.25 Q2 1 0.5139 0.5167 0.2436 11.00000 0.05 0.24 Q3 1 -0.1927 0.6383 0.1745 11.00000 0.05 0.24 Q4 1 0.2293 0.5532 0.9705 11.00000 0.05 0.24 Q5 1 0.5348 0.5587 0.9726 11.00000 0.05 0.23 Q6 1 0.6700 0.4673 0.8898 11.00000 0.05 0.23 Q7 1 0.0318 0.5185 0.2666 11.00000 0.05 0.23 Q8 1 0.4386 0.5217 0.3941 11.00000 0.05 0.23 Q9 1 0.2010 0.4584 0.7041 11.00000 0.05 0.23 Q10 1 1.1757 0.4730 0.9772 11.00000 0.05 0.23 Q11 1 0.5412 0.4889 0.3503 11.00000 0.05 0.22 Q12 1 0.0979 0.4929 0.7226 11.00000 0.05 0.22 Q13 1 0.2680 0.5502 1.0214 11.00000 0.05 0.22 Q14 1 -0.1355 0.5601 0.6447 11.00000 0.05 0.22 Q15 1 0.7955 0.4910 1.0548 11.00000 0.05 0.22 Q16 1 0.6444 0.5094 0.2290 11.00000 0.05 0.21 Q17 1 0.8072 0.4982 0.3664 11.00000 0.05 0.21 Q18 1 -0.3116 0.4808 0.5936 11.00000 0.05 0.21 Q19 1 -0.4467 0.6460 0.5118 11.00000 0.05 0.21 Q20 1 0.5378 0.4090 0.2176 11.00000 0.05 0.21 ; _shelx_res_checksum 68724 _shelx_hkl_file ; -1 0 0 0.33 0.07 1 0 0 -0.08 0.09 -1 0 0 -0.08 0.08 1 0 0 -0.06 0.07 -1 0 0 0.18 0.10 1 0 0 0.34 0.10 -1 0 0 -0.06 0.07 2 0 0 0.08 0.14 -2 0 0 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2.62 3 7 0 45.15 2.52 -3 7 0 42.16 2.53 -3 7 0 46.97 2.52 3 7 0 44.24 2.57 -3 7 0 46.84 2.62 3 7 0 48.51 2.62 -3 7 0 45.49 2.62 3 7 0 47.84 2.43 4 -7 0 9.82 0.84 4 -7 0 10.46 1.13 -4 -7 0 12.00 1.09 -4 -7 0 10.99 0.98 4 -7 0 11.17 1.07 -4 -7 0 11.88 0.92 4 7 0 10.28 1.09 -4 7 0 10.63 1.08 4 7 0 11.81 1.05 4 7 0 10.64 0.76 -4 7 0 11.37 0.84 -4 7 0 11.69 1.09 4 7 0 10.82 0.84 -4 7 0 10.15 0.87 -5 -7 0 7.76 1.01 5 -7 0 8.55 1.17 5 -7 0 8.40 1.26 -5 -7 0 10.06 0.99 -5 -7 0 9.76 1.19 5 7 0 8.75 1.04 -5 7 0 7.69 0.91 5 7 0 9.11 1.20 5 7 0 8.37 0.83 -5 7 0 8.52 0.89 -5 7 0 8.61 1.20 -5 7 0 7.95 0.89 5 7 0 7.48 1.10 -6 -7 0 27.82 1.89 6 -7 0 26.69 2.10 6 -7 0 28.16 2.20 -6 -7 0 27.05 1.98 -6 -7 0 29.19 1.89 -6 -7 0 26.41 2.04 6 7 0 25.77 1.72 6 7 0 23.67 2.14 -6 7 0 27.40 1.77 -6 7 0 25.12 1.74 -6 7 0 24.68 1.75 6 7 0 25.23 2.03 7 -7 0 7.50 1.43 -7 -7 0 6.40 1.13 -7 -7 0 5.37 1.02 -7 -7 0 5.29 1.05 -7 -7 0 5.75 1.00 7 -7 0 5.12 1.20 -7 -7 0 6.48 1.12 -7 7 0 5.47 0.94 -7 7 0 7.55 1.00 -7 7 0 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1.54 -2 8 0 25.21 1.46 -2 8 0 26.48 1.44 2 8 0 24.92 1.42 -3 -8 0 227.84 12.25 -3 -8 0 224.31 12.21 3 -8 0 224.44 12.26 3 -8 0 220.47 12.17 -3 -8 0 225.38 12.18 -3 8 0 236.64 12.15 -3 8 0 232.73 12.17 -3 8 0 239.75 12.27 3 8 0 241.77 12.26 3 8 0 242.81 12.19 3 8 0 242.90 12.11 -3 8 0 241.91 12.26 3 8 0 239.59 12.26 3 8 0 235.88 12.23 -4 -8 0 17.60 1.43 -4 -8 0 20.40 1.31 4 -8 0 17.11 1.47 4 -8 0 18.44 1.22 -4 -8 0 18.10 1.33 -4 8 0 18.49 1.43 4 8 0 18.71 1.09 4 8 0 16.87 1.28 4 8 0 18.91 1.22 4 8 0 19.21 1.44 -4 8 0 19.82 1.31 -4 8 0 19.05 1.21 4 8 0 20.04 1.42 -4 8 0 17.83 1.42 -4 8 0 19.60 1.25 5 -8 0 39.67 2.58 5 -8 0 37.73 2.21 -5 -8 0 39.83 2.48 -5 -8 0 42.39 2.40 -5 -8 0 38.64 2.34 5 8 0 38.88 2.40 -5 8 0 38.76 2.31 -5 8 0 37.64 2.27 -5 8 0 37.85 2.25 5 8 0 39.10 2.34 5 8 0 40.25 2.54 -5 8 0 35.78 2.50 5 8 0 37.74 2.45 -6 -8 0 18.08 1.67 -6 -8 0 16.98 1.65 -6 -8 0 18.34 1.83 6 -8 0 18.88 1.98 -6 8 0 23.05 1.55 -6 8 0 21.92 1.53 6 8 0 22.27 1.91 -6 8 0 22.16 1.53 6 8 0 21.77 1.41 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35.19 1.97 -3 -13 0 33.66 1.96 3 -13 0 35.01 1.77 3 -13 0 35.27 2.13 -3 -13 0 37.54 2.13 -3 -13 0 35.61 2.07 3 13 0 28.73 1.84 -3 13 0 28.30 1.73 3 13 0 28.69 2.05 -3 13 0 25.95 2.03 -3 13 0 27.99 1.86 3 13 0 29.12 1.94 -3 13 0 29.53 2.03 -3 13 0 28.38 1.91 -4 -13 0 6.41 1.00 4 -13 0 6.91 0.92 -4 -13 0 5.77 0.78 -4 -13 0 5.92 0.87 4 -13 0 4.72 0.95 -4 13 0 5.54 0.83 -4 13 0 5.08 0.71 -4 13 0 4.25 0.88 4 13 0 5.41 0.95 4 13 0 5.00 0.75 -4 13 0 4.33 0.67 4 13 0 4.95 0.72 -4 13 0 4.67 0.88 4 13 0 5.03 0.86 4 13 0 5.04 0.90 5 -13 0 13.50 1.68 5 -13 0 12.55 1.17 -5 -13 0 13.74 1.64 -5 -13 0 11.82 1.32 -5 -13 0 11.99 1.46 -5 13 0 11.14 1.15 5 13 0 10.13 1.30 -5 13 0 8.59 1.31 5 13 0 7.45 1.15 5 13 0 11.40 1.40 -5 13 0 10.56 1.16 5 13 0 10.78 1.15 6 -13 0 17.79 2.13 -6 -13 0 18.21 1.98 -6 -13 0 18.59 1.86 -6 13 0 16.70 1.47 6 13 0 14.97 1.34 6 13 0 18.14 2.34 -6 13 0 16.32 1.49 -6 13 0 16.01 1.68 7 -13 0 3.38 1.49 -7 -13 0 2.38 1.32 -7 -13 0 1.36 1.07 -7 13 0 4.02 1.16 -7 13 0 4.43 0.87 7 13 0 4.79 1.52 -7 13 0 3.63 1.00 -8 -13 0 3.48 1.38 8 -13 0 5.62 1.77 -8 -13 0 3.78 1.51 -8 -13 0 5.32 1.67 -8 13 0 5.82 1.27 8 13 0 8.54 1.82 -8 13 0 3.57 0.95 0 -14 0 185.27 9.84 0 -14 0 188.46 9.92 0 -14 0 189.21 9.87 0 -14 0 188.98 9.89 0 14 0 189.98 9.84 0 14 0 183.26 9.91 0 14 0 191.98 9.89 0 14 0 187.06 9.87 1 -14 0 21.31 1.49 -1 -14 0 19.79 1.50 -1 -14 0 19.89 1.42 1 -14 0 20.60 1.47 1 -14 0 20.11 1.39 1 -14 0 19.73 1.41 -1 -14 0 20.51 1.66 -1 14 0 22.28 1.42 -1 14 0 22.37 1.48 -1 14 0 22.17 1.45 1 14 0 20.63 1.29 1 14 0 21.33 1.48 1 14 0 22.27 1.44 1 14 0 23.07 1.45 1 14 0 21.87 1.53 -1 14 0 22.35 1.38 2 -14 0 9.18 0.99 2 -14 0 8.47 0.86 -2 -14 0 10.23 1.07 -2 -14 0 9.59 0.93 -2 -14 0 9.33 1.13 2 -14 0 10.62 1.12 2 -14 0 11.28 0.85 2 14 0 6.94 0.91 2 14 0 7.59 0.99 -2 14 0 7.77 0.94 2 14 0 7.35 1.05 2 14 0 7.40 0.85 -2 14 0 8.38 0.77 -2 14 0 7.43 0.85 -2 14 0 7.32 1.02 3 -14 0 34.88 1.97 -3 -14 0 37.63 2.33 -3 -14 0 34.14 2.17 3 -14 0 34.52 2.16 3 -14 0 36.85 2.33 -3 -14 0 36.36 2.27 -3 14 0 34.09 2.12 3 14 0 34.22 2.16 -3 14 0 33.75 1.93 -3 14 0 34.07 2.08 3 14 0 33.99 2.06 -3 14 0 32.88 2.24 -3 14 0 33.82 2.26 3 14 0 36.80 2.30 -3 14 0 35.29 2.22 3 14 0 34.48 2.27 4 -14 0 38.99 2.50 -4 -14 0 39.39 2.53 -4 -14 0 43.74 2.73 -4 -14 0 41.06 2.65 4 -14 0 41.22 2.75 4 14 0 43.25 2.75 4 14 0 48.92 2.98 -4 14 0 38.04 2.48 -4 14 0 40.11 2.68 4 14 0 41.05 2.39 -4 14 0 40.57 2.46 -4 14 0 44.71 2.64 4 14 0 41.73 2.53 -5 -14 0 14.70 1.63 5 -14 0 15.00 1.83 -5 -14 0 13.96 1.78 -5 -14 0 16.69 1.48 5 14 0 15.39 1.62 5 14 0 13.82 1.70 5 14 0 14.62 1.34 -5 14 0 14.64 1.31 -5 14 0 12.10 1.32 -5 14 0 13.01 1.53 -6 -14 0 12.67 1.81 6 -14 0 13.88 2.11 -6 14 0 14.89 1.70 -6 14 0 14.30 1.44 6 14 0 14.26 1.35 6 14 0 15.07 2.01 -6 14 0 15.47 1.46 6 14 0 15.49 1.80 7 -14 0 13.73 1.93 -7 -14 0 16.01 2.28 -7 -14 0 13.08 1.63 -7 14 0 17.60 1.77 7 14 0 16.75 2.00 -7 14 0 17.50 1.61 -8 -14 0 2.71 1.41 -8 -14 0 4.33 1.53 8 -14 0 3.71 1.72 -8 -14 0 3.97 1.70 8 14 0 2.52 1.76 -8 14 0 5.27 1.00 -8 14 0 4.71 1.68 0 -15 0 0.96 0.55 0 -15 0 0.40 0.46 0 -15 0 1.51 0.50 0 -15 0 1.37 0.57 0 15 0 0.89 0.55 0 15 0 0.84 0.48 0 15 0 0.98 0.49 0 15 0 0.41 0.42 0 15 0 1.44 0.49 1 -15 0 17.34 1.31 -1 -15 0 16.76 1.33 1 -15 0 17.72 1.23 1 -15 0 18.47 1.32 -1 -15 0 17.18 1.31 -1 -15 0 17.88 1.11 -1 -15 0 17.78 1.22 1 -15 0 17.63 1.20 1 15 0 14.59 1.32 1 15 0 13.99 1.20 -1 15 0 14.15 1.14 -1 15 0 14.46 1.25 -1 15 0 15.08 1.24 1 15 0 13.28 1.20 1 15 0 13.32 1.04 1 15 0 13.17 1.23 -1 15 0 13.48 1.17 2 -15 0 68.71 4.03 -2 -15 0 73.83 4.44 -2 -15 0 75.05 4.20 -2 -15 0 72.29 4.11 2 -15 0 73.06 4.15 2 -15 0 73.04 4.19 2 15 0 75.53 4.19 2 15 0 77.18 4.13 -2 15 0 73.91 4.01 2 15 0 72.98 4.19 2 15 0 78.63 4.10 -2 15 0 77.78 4.18 -2 15 0 74.63 4.08 -2 15 0 74.25 4.13 3 -15 0 47.95 2.92 -3 -15 0 50.79 3.01 3 -15 0 47.72 2.74 3 -15 0 49.09 3.05 -3 -15 0 47.69 3.05 -3 -15 0 46.63 2.90 -3 15 0 48.48 2.89 3 15 0 51.62 3.03 3 15 0 55.13 2.85 -3 15 0 49.33 3.01 -3 15 0 51.01 2.85 -3 15 0 49.22 3.00 3 15 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74.27 4.01 0 16 0 72.81 3.99 0 16 0 64.90 4.02 1 -16 0 52.70 3.21 1 -16 0 53.08 3.23 1 -16 0 53.29 3.30 -1 -16 0 53.33 3.14 1 -16 0 54.66 3.28 -1 -16 0 53.14 3.31 -1 -16 0 53.87 3.31 -1 -16 0 51.04 3.23 -1 16 0 59.44 3.24 1 16 0 58.23 3.13 -1 16 0 61.29 3.22 -1 16 0 61.98 3.28 -1 16 0 61.78 3.31 -1 16 0 60.23 3.31 1 16 0 59.62 3.27 1 16 0 59.32 3.30 1 16 0 60.18 3.35 1 16 0 63.04 3.28 -2 -16 0 1.52 0.60 -2 -16 0 1.65 0.69 -2 -16 0 2.17 0.71 2 -16 0 1.84 0.65 2 -16 0 2.07 0.72 2 -16 0 0.86 0.54 2 -16 0 2.21 0.55 2 16 0 3.19 0.70 -2 16 0 3.59 0.68 -2 16 0 2.99 0.61 2 16 0 3.23 0.74 -2 16 0 2.85 0.72 -2 16 0 3.41 0.67 -2 16 0 2.63 0.48 2 16 0 3.24 0.66 2 16 0 2.51 0.59 -3 -16 0 53.04 3.47 3 -16 0 55.09 3.48 -3 -16 0 50.81 3.33 3 -16 0 52.08 3.16 3 -16 0 51.65 3.33 -3 -16 0 52.53 3.65 -3 16 0 60.10 3.43 3 16 0 64.08 3.38 3 16 0 61.28 3.48 -3 16 0 62.00 3.30 -3 16 0 58.33 3.33 -3 16 0 61.20 3.47 -3 16 0 60.50 3.15 -3 16 0 59.26 3.46 3 16 0 61.75 3.29 3 16 0 59.91 3.47 -4 -16 0 14.14 1.70 4 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16.44 2.16 0 -19 0 0.81 0.76 0 -19 0 1.46 0.83 0 -19 0 0.99 0.68 0 -19 0 1.22 0.67 0 19 0 2.15 0.70 0 19 0 1.26 0.61 0 19 0 1.45 0.72 0 19 0 0.28 0.64 0 19 0 1.07 0.63 -1 -19 0 65.33 3.80 -1 -19 0 61.89 3.67 1 -19 0 63.86 3.69 1 -19 0 62.51 3.64 1 -19 0 61.93 3.68 -1 -19 0 59.60 3.73 1 -19 0 61.01 3.76 -1 19 0 63.36 3.64 -1 19 0 65.32 3.73 -1 19 0 64.74 3.67 -1 19 0 62.79 3.72 -1 19 0 65.94 3.63 1 19 0 65.04 3.78 1 19 0 63.03 3.72 1 19 0 63.27 3.68 1 19 0 67.52 3.69 -2 -19 0 54.72 3.44 2 -19 0 56.34 3.42 2 -19 0 55.55 3.42 2 -19 0 50.21 3.23 -2 -19 0 53.80 3.45 2 -19 0 54.03 3.23 2 19 0 57.44 3.45 -2 19 0 56.21 3.36 -2 19 0 56.70 3.27 2 19 0 57.28 3.31 2 19 0 55.50 3.32 2 19 0 60.16 3.44 -2 19 0 59.13 3.39 -2 19 0 56.78 3.19 -3 -19 0 12.47 1.70 3 -19 0 14.57 1.26 3 -19 0 14.50 1.79 -3 -19 0 11.63 1.71 -3 19 0 15.30 1.90 -3 19 0 15.12 1.66 -3 19 0 15.04 1.54 3 19 0 14.66 1.43 3 19 0 13.91 1.56 -3 19 0 14.75 1.41 3 19 0 15.20 1.74 -3 19 0 14.88 1.14 4 -19 0 19.41 2.07 -4 -19 0 18.38 1.96 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2 -20 0 4.53 1.01 -2 -20 0 3.98 0.99 -2 20 0 3.92 0.94 2 20 0 3.06 0.79 -2 20 0 3.30 0.90 -2 20 0 2.48 0.64 2 20 0 3.01 0.87 -2 20 0 3.45 0.82 2 20 0 3.34 0.91 2 20 0 3.51 0.98 -3 -20 0 3.03 1.00 3 -20 0 3.92 0.74 -3 -20 0 1.89 1.06 3 -20 0 3.11 1.13 3 20 0 4.01 0.98 -3 20 0 3.62 0.94 3 20 0 3.81 1.11 3 20 0 4.28 0.88 -3 20 0 4.06 0.89 -3 20 0 4.66 0.69 -4 -20 0 29.50 2.45 -4 -20 0 32.57 2.45 4 -20 0 28.74 2.49 4 20 0 25.27 2.00 -4 20 0 25.55 2.02 4 20 0 25.64 2.40 -4 20 0 25.95 2.12 -4 20 0 24.41 1.62 4 20 0 26.30 2.21 5 -20 0 1.12 1.33 -5 -20 0 2.55 1.33 -5 -20 0 -1.72 1.22 5 20 0 -0.06 1.28 5 20 0 1.06 1.27 5 20 0 1.97 1.05 -5 20 0 1.93 1.02 -5 20 0 2.75 0.97 -6 -20 0 12.54 2.01 6 -20 0 15.21 2.10 -6 20 0 14.68 1.94 6 20 0 13.23 1.87 -6 20 0 16.04 1.90 6 20 0 15.17 2.05 7 -20 0 6.99 2.01 -7 -20 0 9.45 2.07 -7 -20 0 7.00 1.67 7 20 0 12.06 2.11 -7 20 0 7.22 1.39 -7 20 0 8.69 1.49 0 -21 0 0.56 0.91 0 -21 0 0.96 0.80 0 -21 0 0.82 0.86 0 -21 0 1.32 0.75 0 21 0 0.60 0.70 0 21 0 1.35 0.85 0 21 0 1.15 0.76 0 21 0 0.58 0.78 1 -21 0 14.85 1.57 -1 -21 0 16.09 1.78 -1 -21 0 15.55 1.90 1 -21 0 15.27 1.62 -1 -21 0 15.39 1.61 1 -21 0 16.73 1.82 1 -21 0 16.20 1.65 -1 21 0 19.20 1.53 1 21 0 17.14 1.69 -1 21 0 19.94 1.75 -1 21 0 17.90 1.63 1 21 0 19.04 1.68 1 21 0 18.15 1.82 -1 21 0 16.81 1.58 1 21 0 19.37 1.62 2 -21 0 67.63 4.01 -2 -21 0 67.63 4.20 2 -21 0 69.36 4.18 2 -21 0 67.35 4.03 -2 -21 0 68.86 4.26 -2 21 0 70.25 4.15 -2 21 0 72.32 3.97 2 21 0 70.27 4.10 -2 21 0 69.43 4.04 -2 21 0 72.08 4.16 2 21 0 73.68 4.11 2 21 0 72.06 4.24 3 -21 0 12.45 1.36 -3 -21 0 11.50 1.47 -3 -21 0 11.65 2.13 3 -21 0 12.42 1.86 3 21 0 15.43 1.89 3 21 0 14.29 1.59 3 21 0 16.91 1.72 -3 21 0 14.29 1.68 -3 21 0 13.28 1.27 -3 21 0 14.68 1.56 -4 -21 0 14.43 2.03 4 -21 0 15.75 2.10 -4 -21 0 12.18 1.65 4 21 0 11.62 1.60 -4 21 0 14.09 1.59 -4 21 0 13.09 1.09 -4 21 0 11.95 1.66 4 21 0 9.69 1.26 4 21 0 15.49 1.80 5 -21 0 10.46 1.76 -5 -21 0 13.49 1.87 5 21 0 11.83 1.79 -5 21 0 15.08 1.84 5 21 0 13.30 1.83 5 21 0 14.08 1.90 -5 21 0 15.43 1.90 6 -21 0 6.83 1.81 -6 -21 0 7.52 1.77 6 21 0 9.52 1.87 -6 21 0 7.84 1.39 -6 21 0 8.75 1.39 6 21 0 8.20 1.40 7 -21 0 1.05 1.81 -7 -21 0 2.78 1.59 -7 -21 0 2.44 1.91 7 21 0 1.65 1.92 -7 21 0 1.69 1.26 -7 21 0 4.03 1.45 0 -22 0 8.80 1.20 0 -22 0 8.85 1.38 0 -22 0 11.90 1.34 0 -22 0 9.29 1.31 0 22 0 9.25 1.19 0 22 0 9.91 1.21 0 22 0 9.97 1.33 1 -22 0 21.39 1.87 1 -22 0 21.03 1.88 -1 -22 0 21.11 2.03 -1 -22 0 19.82 2.14 1 -22 0 20.34 1.83 1 22 0 22.52 2.06 -1 22 0 21.49 1.80 1 22 0 21.03 1.90 -1 22 0 20.27 1.72 1 22 0 23.18 1.89 1 22 0 21.01 1.83 -1 22 0 21.62 1.96 -2 -22 0 8.43 1.36 -2 -22 0 7.74 1.43 2 -22 0 7.55 1.19 2 -22 0 7.14 1.30 2 -22 0 10.63 1.43 2 22 0 13.15 1.60 2 22 0 12.49 1.52 -2 22 0 11.94 1.32 -2 22 0 12.00 1.52 2 22 0 13.58 1.80 -2 22 0 12.07 1.63 -3 -22 0 8.29 1.44 3 -22 0 9.89 1.34 3 -22 0 9.24 1.47 -3 -22 0 7.75 1.44 3 22 0 9.16 1.24 -3 22 0 10.35 1.24 3 22 0 10.70 1.49 3 22 0 9.89 1.32 -3 22 0 9.81 1.34 -3 22 0 9.75 1.21 -4 -22 0 4.25 1.43 -4 -22 0 8.30 1.56 4 -22 0 7.53 1.45 -4 22 0 5.15 0.73 -4 22 0 7.62 1.30 4 22 0 6.09 1.42 4 22 0 3.66 1.10 -4 22 0 8.09 1.21 -5 -22 0 3.81 1.57 5 -22 0 4.51 1.56 5 22 0 5.48 1.56 -5 22 0 7.07 1.22 5 22 0 6.00 2.37 5 22 0 4.53 1.54 -5 22 0 6.16 1.24 6 -22 0 9.72 1.95 -6 -22 0 10.96 2.02 -6 22 0 11.14 1.58 -6 22 0 11.92 1.52 6 22 0 11.77 1.65 6 22 0 12.98 2.05 0 -23 0 -0.14 1.16 0 -23 0 -0.16 0.84 0 -23 0 1.58 1.04 0 23 0 -0.19 0.79 0 23 0 0.80 0.89 0 23 0 0.15 0.98 1 -23 0 11.39 1.54 -1 -23 0 8.73 1.47 1 -23 0 7.87 1.25 -1 -23 0 7.59 1.33 1 -23 0 7.55 1.22 -1 23 0 10.96 1.45 -1 23 0 9.87 1.44 -1 23 0 10.74 1.32 1 23 0 8.96 1.29 1 23 0 13.08 1.83 -2 -23 0 68.80 4.33 2 -23 0 67.34 4.17 2 -23 0 66.44 4.01 2 -23 0 69.07 4.04 2 23 0 66.76 4.10 -2 23 0 69.89 4.27 2 23 0 59.20 4.68 2 23 0 73.03 4.30 -2 23 0 67.52 4.02 -2 23 0 70.63 3.96 3 -23 0 1.32 1.32 -3 -23 0 1.64 1.31 -3 -23 0 1.97 1.29 3 -23 0 1.90 0.88 -3 23 0 1.31 0.77 3 23 0 -0.89 0.97 3 23 0 0.80 1.04 3 23 0 -0.05 1.15 -3 23 0 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2 -19 4 68.38 3.47 -2 -19 -4 67.91 3.91 -2 19 -4 63.53 3.60 2 19 4 61.02 3.89 -2 19 -4 60.85 3.76 -2 19 -4 60.13 3.69 2 19 4 58.62 3.77 -2 19 -4 59.82 3.61 2 19 4 56.35 3.65 2 19 4 59.75 3.73 -3 -19 -4 2.49 1.13 -3 -19 -4 3.11 1.07 3 -19 4 4.90 1.27 -3 19 -4 4.35 0.91 -3 19 -4 3.73 0.74 -3 19 -4 5.66 0.88 3 19 4 3.90 0.94 3 19 4 5.30 1.10 3 19 4 4.51 0.97 4 -19 4 44.90 3.31 -4 -19 -4 45.37 3.22 -4 -19 -4 45.40 3.22 -4 19 -4 47.29 2.86 4 19 4 45.58 3.12 4 19 4 45.04 2.95 4 19 4 45.79 2.86 -4 19 -4 46.24 2.80 4 19 4 43.02 3.12 -4 19 -4 36.73 2.95 5 -19 4 20.00 2.58 -5 -19 -4 19.97 2.39 -5 19 -4 17.35 1.77 -5 19 -4 17.70 1.76 5 19 4 18.46 1.74 5 19 4 18.73 2.28 -6 -19 -4 4.87 1.73 6 -19 4 5.11 1.80 6 19 4 7.28 1.71 -6 19 -4 5.15 1.05 -6 19 -4 7.77 1.22 7 -19 4 21.69 2.82 -7 -19 -4 20.28 3.13 -7 19 -4 24.69 2.01 7 19 4 28.08 3.30 -7 -20 4 3.81 1.68 7 -20 -4 9.64 1.95 -7 -20 4 4.24 1.90 7 20 -4 4.62 1.80 -7 20 4 3.19 1.28 7 20 -4 3.95 1.48 -7 20 4 5.60 1.44 -6 -20 4 -0.23 1.61 -6 -20 4 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2.20 5 21 -4 22.95 2.35 -5 21 4 24.62 2.23 5 21 -4 27.92 2.73 4 -21 -4 11.68 1.61 -4 -21 4 11.48 1.60 -4 -21 4 15.84 2.11 -4 -21 4 14.94 1.84 4 -21 -4 12.82 1.59 -4 21 4 11.25 1.71 4 21 -4 11.95 1.61 -4 21 4 13.02 1.68 4 21 -4 12.88 1.78 4 21 -4 12.40 1.66 -3 -21 4 29.82 2.33 3 -21 -4 28.15 1.84 3 -21 -4 26.25 2.06 3 -21 -4 27.76 2.22 3 21 -4 21.96 1.53 -3 21 4 22.34 2.07 3 21 -4 19.82 2.12 -3 21 4 23.75 1.76 -3 21 4 23.74 1.96 3 21 -4 21.32 2.29 2 -21 -4 39.00 2.66 2 -21 -4 37.18 2.47 2 -21 -4 38.62 2.65 -2 -21 4 38.63 2.60 -2 -21 4 39.17 2.75 -2 -21 4 37.77 2.85 -2 21 4 39.37 2.55 -2 21 4 37.35 2.48 2 21 -4 36.02 2.60 -2 21 4 38.44 2.67 2 21 -4 38.75 2.31 2 21 -4 39.25 2.80 -1 -21 4 9.72 1.36 -1 -21 4 10.30 1.41 1 -21 -4 12.44 1.43 1 -21 -4 12.36 1.45 1 -21 -4 8.38 1.35 -1 -21 4 10.76 1.37 -1 -21 4 10.20 1.28 1 -21 -4 10.09 1.38 -1 21 4 13.09 1.56 1 21 -4 9.85 1.33 1 21 -4 10.25 1.23 -1 21 4 11.05 1.45 -1 21 4 9.94 1.38 1 21 -4 11.18 1.20 1 21 -4 8.70 1.17 0 -21 4 14.50 1.42 0 -21 4 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3.64 1.05 -4 21 -4 3.61 0.78 5 -21 4 25.98 3.13 -5 -21 -4 29.48 2.94 5 21 4 31.67 2.88 -5 21 -4 28.47 2.35 -5 21 -4 33.48 2.37 5 21 4 28.87 2.36 6 -21 4 14.45 2.35 -6 -21 -4 11.98 2.08 -6 21 -4 12.62 1.79 6 21 4 14.55 2.17 -6 21 -4 13.02 1.76 7 -22 -4 6.02 2.55 -7 -22 4 2.97 1.85 -7 -22 4 5.35 2.14 -7 22 4 3.48 1.55 7 22 -4 3.10 1.59 -7 22 4 4.30 1.62 7 22 -4 2.31 1.95 -6 -22 4 0.49 1.47 -6 -22 4 0.83 1.80 6 -22 -4 -0.60 1.51 -6 22 4 2.78 1.28 6 22 -4 1.79 1.65 -6 22 4 -0.11 1.10 6 22 -4 2.52 1.38 -5 -22 4 7.97 1.83 -5 -22 4 8.26 1.53 5 -22 -4 8.71 1.69 -5 22 4 10.02 1.42 -5 22 4 9.45 1.42 5 22 -4 9.89 1.80 5 22 -4 11.39 1.58 4 -22 -4 6.49 1.21 -4 -22 4 5.05 1.46 -4 -22 4 4.70 1.53 4 -22 -4 7.73 1.51 -4 -22 4 6.10 1.34 -4 22 4 8.06 1.24 -4 22 4 8.24 1.27 4 22 -4 7.42 1.34 4 22 -4 8.21 1.50 4 22 -4 7.68 1.17 -3 -22 4 -0.18 1.27 -3 -22 4 0.98 1.01 3 -22 -4 0.18 0.99 -3 -22 4 -1.46 1.08 3 -22 -4 0.43 1.05 3 -22 -4 -0.01 0.74 3 22 -4 1.43 1.13 3 22 -4 0.45 0.51 -3 22 4 0.04 0.72 -3 22 4 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29.59 2.67 2 -22 4 31.51 2.00 2 -22 4 29.21 2.58 2 22 4 32.64 2.32 2 22 4 30.01 2.46 2 22 4 28.69 2.50 -2 22 -4 33.57 2.35 -2 22 -4 30.02 2.22 -2 22 -4 30.91 2.18 3 -22 4 26.77 2.74 -3 -22 -4 31.53 2.88 -3 -22 -4 26.76 2.67 -3 22 -4 32.00 2.38 -3 22 -4 31.73 2.16 -3 22 -4 31.18 2.26 3 22 4 31.84 2.38 3 22 4 28.97 2.60 3 22 4 31.91 2.59 -4 -22 -4 9.24 1.73 4 -22 4 8.08 1.73 4 22 4 9.43 1.66 4 22 4 8.46 1.58 4 22 4 8.00 1.59 4 22 4 9.75 1.38 -4 22 -4 11.23 1.36 -4 22 -4 10.60 1.28 -5 -22 -4 0.82 1.57 5 -22 4 -0.29 1.73 5 22 4 0.08 1.15 -5 22 -4 1.12 1.06 5 22 4 2.20 1.48 -6 -22 -4 10.55 2.11 6 -22 4 11.11 2.32 -6 22 -4 15.57 1.89 -6 22 -4 11.45 1.61 6 22 4 12.77 2.14 -6 -23 4 12.28 2.16 6 -23 -4 11.86 2.07 -6 -23 4 12.32 1.88 -6 23 4 12.59 1.65 -6 23 4 10.35 1.56 6 23 -4 12.41 1.82 6 23 -4 11.21 2.05 5 -23 -4 7.55 1.72 -5 -23 4 8.01 1.56 -5 -23 4 7.98 1.92 -5 23 4 9.86 1.45 5 23 -4 7.26 1.72 -5 23 4 6.77 1.35 5 23 -4 7.09 1.56 4 -23 -4 10.99 1.71 4 -23 -4 10.46 1.43 -4 -23 4 10.35 1.56 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-13 -21 8.22 1.74 2 13 -21 10.11 1.87 -2 13 21 9.30 1.49 2 13 -21 7.09 1.57 1 -13 -21 4.36 1.61 1 -13 -21 1.56 1.44 1 13 -21 6.02 1.75 1 13 -21 3.53 1.37 0 -13 -21 20.19 2.61 0 -13 -21 18.61 2.29 0 13 -21 20.47 2.44 0 13 -21 19.37 2.49 -1 -13 -21 12.48 2.00 -1 -13 -21 12.57 2.31 -1 13 -21 15.92 1.87 -1 13 -21 17.62 3.00 4 -14 -21 3.69 1.95 -4 -14 21 6.86 1.58 4 -14 -21 1.20 1.58 4 14 -21 2.23 1.66 3 -14 -21 4.17 1.66 3 -14 -21 3.33 1.61 3 14 -21 0.64 1.37 -3 14 21 4.22 1.50 3 14 -21 3.32 1.67 2 -14 -21 21.58 2.70 2 -14 -21 22.58 2.75 2 14 -21 20.96 2.92 2 14 -21 18.23 2.49 -2 14 21 16.74 2.34 1 -14 -21 7.72 1.74 1 -14 -21 7.24 1.68 1 14 -21 6.25 1.55 -1 14 21 3.54 1.66 1 14 -21 7.50 1.92 0 -14 -21 1.13 1.62 0 -14 -21 -0.53 1.47 0 14 -21 1.06 1.40 0 14 -21 -1.50 1.55 3 -15 -21 12.78 2.11 3 -15 -21 13.47 2.00 -3 15 21 18.36 2.46 3 15 -21 12.18 1.93 3 15 -21 13.40 2.08 2 -15 -21 6.26 1.70 2 -15 -21 4.53 1.65 2 15 -21 6.79 1.83 -2 15 21 5.87 1.51 2 15 -21 7.67 1.66 1 -15 -21 3.66 1.78 1 -15 -21 2.29 1.60 1 15 -21 3.17 1.45 1 15 -21 7.26 1.88 0 -15 -21 3.16 1.60 0 -15 -21 5.39 1.85 0 15 -21 8.01 1.66 2 -16 -21 19.01 2.30 -2 16 21 21.59 2.50 2 16 -21 15.52 2.14 2 16 -21 15.93 2.33 1 -16 -21 6.96 2.36 1 -16 -21 4.41 1.78 1 16 -21 6.51 2.28 1 16 -21 5.82 1.61 5 0 -22 5.86 1.60 -5 0 22 6.71 1.52 -4 0 22 4.48 1.31 4 0 -22 2.83 1.44 3 0 -22 4.64 1.44 -3 0 22 3.20 1.16 2 0 -22 0.14 1.14 -2 0 22 1.26 0.90 1 0 -22 -0.04 1.22 0 0 -22 0.91 1.33 -1 0 -22 22.34 2.55 -1 0 -22 20.56 2.74 -2 0 -22 7.24 2.11 -2 0 -22 7.14 1.84 5 -1 -22 22.82 2.75 -5 -1 22 25.48 2.63 -5 1 22 25.84 2.61 5 1 -22 25.58 2.85 4 -1 -22 2.51 1.42 -4 -1 22 2.73 1.23 -4 1 22 3.11 1.25 4 1 -22 4.53 1.48 3 -1 -22 2.20 1.38 -3 -1 22 1.58 1.10 3 1 -22 1.40 1.29 -3 1 22 1.78 1.09 2 -1 -22 81.64 5.31 -2 -1 22 88.20 4.79 -2 1 22 81.98 4.80 2 1 -22 85.78 5.37 1 -1 -22 1.71 1.34 1 1 -22 1.68 1.20 0 -1 -22 1.47 1.52 0 -1 -22 2.00 1.33 0 1 -22 0.61 1.29 -1 -1 -22 48.09 3.89 -1 -1 -22 42.11 3.63 -1 1 -22 47.67 3.91 -1 1 -22 41.43 3.62 -2 -1 -22 6.02 1.69 -2 -1 -22 3.32 1.92 -2 1 -22 1.22 1.59 -2 1 -22 1.81 1.80 -5 -2 22 5.14 1.44 5 -2 -22 5.72 1.56 -5 2 22 8.00 1.52 5 2 -22 4.17 1.59 -4 -2 22 5.61 1.31 4 -2 -22 5.71 1.54 -4 2 22 4.57 1.34 4 2 -22 3.96 1.46 -3 -2 22 2.62 1.12 3 -2 -22 1.29 1.36 3 2 -22 1.82 1.31 -3 2 22 3.14 1.13 2 -2 -22 1.34 1.27 -2 -2 22 1.99 0.88 2 2 -22 0.40 1.27 -2 2 22 2.05 0.99 1 -2 -22 1.02 1.27 1 2 -22 3.28 1.35 0 -2 -22 0.59 1.24 0 -2 -22 1.68 1.58 0 2 -22 0.60 1.20 -1 -2 -22 28.46 2.93 -1 -2 -22 24.47 3.10 -1 2 -22 25.57 3.20 -1 2 -22 26.87 2.95 -2 -2 -22 5.73 1.73 -2 -2 -22 1.23 2.01 -2 2 -22 2.31 1.61 -2 2 -22 2.65 1.84 5 -3 -22 29.29 3.02 -5 -3 22 30.95 2.85 5 3 -22 28.80 3.02 -5 3 22 32.12 2.86 4 -3 -22 4.02 1.47 -4 -3 22 2.08 1.22 -4 3 22 0.95 1.22 4 3 -22 1.10 1.40 3 -3 -22 2.63 1.46 -3 -3 22 3.73 1.16 3 3 -22 4.72 1.47 -3 3 22 5.15 1.17 2 -3 -22 83.20 5.30 -2 -3 22 85.67 4.76 2 3 -22 80.20 5.30 -2 3 22 84.78 4.82 1 -3 -22 2.79 1.51 1 -3 -22 1.37 1.30 1 3 -22 2.40 1.34 0 -3 -22 1.49 1.30 0 -3 -22 2.12 1.47 0 3 -22 1.76 1.36 -1 -3 -22 24.38 2.97 -1 -3 -22 26.88 3.23 -1 3 -22 30.47 3.07 -2 -3 -22 3.98 1.69 -2 -3 -22 3.07 2.54 -2 3 -22 3.83 1.73 -2 3 -22 3.24 1.90 5 -4 -22 8.70 1.83 -5 -4 22 11.99 1.72 -5 4 22 10.94 1.69 5 4 -22 9.86 1.83 4 -4 -22 4.57 1.53 -4 -4 22 4.61 1.32 -4 4 22 4.83 1.34 4 4 -22 4.34 1.51 3 -4 -22 1.69 1.38 -3 -4 22 3.02 1.13 -3 4 22 4.77 1.24 3 4 -22 4.48 1.40 2 -4 -22 3.80 1.43 2 -4 -22 3.13 1.52 2 4 -22 4.21 1.44 -2 4 22 4.56 1.12 1 -4 -22 -0.81 1.35 1 -4 -22 1.18 1.34 1 4 -22 2.94 1.41 0 -4 -22 2.14 1.41 0 -4 -22 2.75 1.61 0 4 -22 1.27 1.39 -1 -4 -22 28.92 3.23 -1 -4 -22 25.56 2.93 -1 4 -22 24.00 3.04 -2 -4 -22 -0.51 1.64 -2 4 -22 3.73 1.97 -2 4 -22 1.82 1.71 -5 -5 22 22.74 2.69 5 -5 -22 23.06 2.86 -5 5 22 25.15 2.67 5 5 -22 27.17 2.92 4 -5 -22 -0.05 1.32 -4 -5 22 1.11 1.21 4 5 -22 4.10 1.46 -4 5 22 2.67 1.23 3 -5 -22 5.69 1.48 3 -5 -22 3.50 1.57 -3 -5 22 4.62 1.21 -3 5 22 4.72 1.24 3 5 -22 4.96 1.51 2 -5 -22 53.57 4.15 2 -5 -22 57.98 4.29 -2 5 22 68.76 3.79 2 5 -22 59.32 4.24 1 -5 -22 2.59 1.41 1 -5 -22 1.91 1.56 1 5 -22 3.24 1.43 1 5 -22 3.09 1.24 0 -5 -22 -0.90 1.29 0 -5 -22 -2.20 1.43 0 5 -22 -0.53 1.37 -1 -5 -22 25.84 2.95 -1 -5 -22 22.98 3.11 -1 5 -22 29.38 3.07 5 -6 -22 5.70 1.82 -5 -6 22 5.02 1.54 5 -6 -22 7.85 1.80 5 6 -22 6.23 1.73 -5 6 22 7.55 1.61 -4 -6 22 7.17 1.43 4 -6 -22 5.23 1.56 4 -6 -22 4.87 1.64 4 6 -22 3.59 1.51 -4 6 22 5.80 1.41 3 -6 -22 10.37 1.74 3 -6 -22 14.10 1.96 -3 -6 22 11.37 1.42 3 6 -22 6.96 1.70 -3 6 22 8.69 1.39 2 -6 -22 7.11 1.71 2 -6 -22 5.79 1.55 2 6 -22 5.50 1.55 2 6 -22 6.85 1.49 -2 6 22 5.18 1.30 1 -6 -22 0.38 1.50 1 -6 -22 1.86 1.40 1 6 -22 2.09 1.17 1 6 -22 0.94 1.37 0 -6 -22 2.80 1.47 0 -6 -22 1.71 1.57 0 6 -22 1.42 1.21 0 6 -22 -2.23 1.35 -1 -6 -22 24.42 2.86 -1 -6 -22 19.99 2.46 -1 6 -22 19.95 2.46 -1 6 -22 22.95 2.39 5 -7 -22 17.78 2.16 5 -7 -22 14.85 2.09 -5 -7 22 20.17 2.49 -5 7 22 14.41 1.95 5 7 -22 14.82 2.15 4 -7 -22 4.59 1.58 4 -7 -22 3.78 1.49 -4 -7 22 3.68 1.35 4 7 -22 3.32 1.51 -4 7 22 6.58 1.41 3 -7 -22 1.43 1.48 -3 -7 22 3.03 1.18 3 -7 -22 1.68 1.41 3 7 -22 2.99 1.46 -3 7 22 3.57 1.23 3 7 -22 0.75 1.29 2 -7 -22 60.30 4.25 2 -7 -22 61.61 4.37 2 7 -22 62.16 4.34 2 7 -22 58.91 4.09 1 -7 -22 4.73 1.50 1 -7 -22 5.53 1.67 1 7 -22 4.31 1.57 1 7 -22 4.52 1.33 0 -7 -22 -2.21 1.37 0 -7 -22 -1.96 1.54 0 7 -22 -0.03 1.46 0 7 -22 0.03 1.20 -1 -7 -22 14.77 2.10 -1 -7 -22 14.54 2.26 -1 7 -22 19.49 2.36 -1 7 -22 16.03 1.84 4 -8 -22 5.62 1.69 4 -8 -22 9.60 1.78 -4 -8 22 10.02 1.60 -4 8 22 11.96 1.65 4 8 -22 9.13 1.76 4 8 -22 9.30 1.71 3 -8 -22 5.71 1.56 -3 -8 22 4.56 1.18 3 -8 -22 3.67 1.53 3 8 -22 2.86 1.37 -3 8 22 0.68 1.18 3 8 -22 2.36 1.50 2 -8 -22 3.22 1.47 2 -8 -22 3.52 1.54 2 8 -22 5.45 1.65 -2 8 22 5.60 1.28 2 8 -22 4.52 1.41 1 -8 -22 0.43 1.52 1 -8 -22 1.93 1.45 1 8 -22 0.94 1.24 1 8 -22 0.76 1.46 0 -8 -22 0.90 1.53 0 -8 -22 2.14 1.45 0 8 -22 3.69 1.57 0 8 -22 0.59 1.24 -1 -8 -22 25.64 2.89 -1 -8 -22 22.56 3.28 -1 8 -22 22.94 2.48 -1 8 -22 22.37 3.11 -4 -9 22 2.89 1.41 4 -9 -22 3.96 1.60 4 -9 -22 4.77 1.67 4 9 -22 1.60 1.53 -4 9 22 3.52 1.42 4 9 -22 3.19 1.52 3 -9 -22 3.37 1.51 3 -9 -22 5.22 1.59 -3 -9 22 3.26 1.23 3 9 -22 6.04 1.64 -3 9 22 5.75 1.38 3 9 -22 3.66 1.45 2 -9 -22 30.79 2.99 2 -9 -22 28.94 2.87 2 9 -22 25.18 2.95 2 9 -22 22.47 2.60 -2 9 22 23.47 2.38 1 -9 -22 7.80 1.66 1 -9 -22 7.66 1.78 1 9 -22 7.58 1.81 1 9 -22 8.88 1.57 0 -9 -22 3.23 1.60 0 -9 -22 0.62 1.62 0 9 -22 2.86 1.30 0 9 -22 4.40 1.69 -1 -9 -22 19.94 2.86 -1 -9 -22 23.61 2.87 -1 9 -22 21.60 2.45 -1 9 -22 19.16 2.59 4 -10 -22 13.09 1.97 4 -10 -22 8.48 1.82 -4 -10 22 8.96 1.67 4 10 -22 8.92 1.82 -4 10 22 10.62 1.68 4 10 -22 13.06 1.95 3 -10 -22 3.23 1.56 3 -10 -22 4.25 1.51 -3 -10 22 2.92 1.45 3 10 -22 1.27 1.39 -3 10 22 6.40 1.40 3 10 -22 3.38 1.60 2 -10 -22 2.85 1.59 2 -10 -22 2.48 1.49 2 10 -22 4.15 1.42 2 10 -22 5.41 1.68 -2 10 22 4.10 1.30 1 -10 -22 1.05 1.56 1 -10 -22 0.57 1.45 1 10 -22 1.83 1.34 1 10 -22 3.64 1.65 0 -10 -22 3.36 1.62 0 -10 -22 5.75 1.81 0 10 -22 4.73 1.46 0 10 -22 4.77 1.78 4 -11 -22 -0.75 1.56 -4 -11 22 3.64 1.51 4 -11 -22 0.95 1.55 4 11 -22 0.28 2.46 4 11 -22 -1.43 1.51 -4 11 22 2.72 1.43 3 -11 -22 4.31 1.65 3 -11 -22 3.93 1.59 3 11 -22 7.27 1.76 3 11 -22 6.16 1.63 -3 11 22 5.27 1.49 2 -11 -22 23.35 2.81 2 -11 -22 21.27 2.69 -2 11 22 16.23 2.26 2 11 -22 20.92 2.89 2 11 -22 18.80 2.13 1 -11 -22 18.23 2.22 1 -11 -22 14.57 2.12 1 11 -22 17.06 1.99 1 11 -22 19.67 2.41 0 -11 -22 -2.11 1.43 0 -11 -22 -0.38 1.70 0 11 -22 2.02 1.36 0 11 -22 3.12 1.72 3 -12 -22 6.17 1.73 3 -12 -22 2.82 1.68 3 12 -22 3.61 1.73 -3 12 22 3.62 1.52 3 12 -22 4.23 1.56 2 -12 -22 4.99 1.69 2 -12 -22 7.65 1.82 2 12 -22 3.98 1.80 -2 12 22 6.77 1.50 2 12 -22 4.22 1.48 1 -12 -22 4.97 1.68 1 -12 -22 3.28 1.68 1 12 -22 4.85 1.79 1 12 -22 2.95 1.44 0 -12 -22 4.03 1.84 0 -12 -22 2.13 1.58 0 12 -22 3.58 1.44 2 -13 -22 30.28 3.11 2 -13 -22 27.13 3.36 -2 13 22 25.52 2.63 2 13 -22 24.50 2.86 2 13 -22 22.94 3.22 1 -13 -22 13.40 2.20 1 -13 -22 16.87 2.21 1 13 -22 14.73 2.54 1 13 -22 13.76 1.92 -4 0 23 5.40 1.47 4 0 -23 6.60 1.73 3 0 -23 4.11 1.57 -3 0 23 6.01 1.28 2 0 -23 1.46 1.34 1 0 -23 20.79 2.66 0 0 -23 1.45 1.46 0 0 -23 0.81 1.75 -1 0 -23 -1.70 2.32 -1 0 -23 0.72 1.58 -4 -1 23 35.16 3.07 4 -1 -23 38.02 3.46 -4 1 23 42.67 3.15 4 1 -23 39.51 3.44 -3 -1 23 2.26 1.16 3 -1 -23 2.02 1.47 3 1 -23 0.74 1.43 -3 1 23 1.63 1.15 2 -1 -23 5.59 1.62 2 1 -23 4.99 1.56 1 -1 -23 39.47 3.46 1 1 -23 42.12 3.47 0 -1 -23 0.66 1.72 0 -1 -23 2.48 1.47 0 1 -23 1.25 1.48 -1 -1 -23 -1.01 2.32 -1 -1 -23 3.71 1.63 -1 1 -23 0.53 1.58 -1 1 -23 2.87 2.40 4 -2 -23 9.54 1.85 -4 -2 23 10.57 1.64 -4 2 23 11.79 1.65 4 2 -23 9.93 1.84 3 -2 -23 4.98 1.62 -3 -2 23 5.99 1.28 -3 2 23 5.59 1.31 3 2 -23 7.02 1.62 2 -2 -23 2.99 1.52 2 2 -23 2.37 1.42 1 -2 -23 23.39 3.14 1 -2 -23 28.34 2.94 1 2 -23 27.97 2.91 0 -2 -23 2.58 1.59 0 -2 -23 0.69 1.42 0 2 -23 1.31 1.46 -1 -2 -23 -1.03 1.53 -1 2 -23 2.31 2.98 -1 2 -23 2.06 1.70 -4 -3 23 35.98 2.97 4 -3 -23 37.57 3.28 -4 3 23 31.88 3.00 4 3 -23 34.92 3.28 -3 -3 23 2.80 1.23 3 -3 -23 0.95 1.51 -3 3 23 2.71 1.21 3 3 -23 3.53 1.48 2 -3 -23 1.56 1.44 2 3 -23 -0.02 1.31 1 -3 -23 31.82 3.31 1 -3 -23 27.10 3.03 1 3 -23 29.12 3.00 0 -3 -23 0.75 1.47 0 -3 -23 0.97 1.70 0 3 -23 -0.19 1.40 -1 -3 -23 1.62 1.65 -1 3 -23 2.49 1.68 -4 -4 23 8.51 1.51 4 -4 -23 5.03 1.68 4 4 -23 3.10 1.60 -4 4 23 8.01 1.55 -3 -4 23 4.34 1.25 3 -4 -23 5.06 1.63 -3 4 23 5.91 1.32 3 4 -23 7.35 1.65 2 -4 -23 1.35 1.47 2 -4 -23 1.88 1.52 2 4 -23 4.48 1.59 1 -4 -23 26.96 3.18 1 -4 -23 28.48 3.01 1 4 -23 26.24 2.95 0 -4 -23 2.79 1.61 0 -4 -23 0.56 1.70 0 4 -23 1.09 1.53 4 -5 -23 44.23 3.71 4 -5 -23 42.88 3.77 -4 -5 23 47.16 3.36 -4 5 23 45.38 3.40 4 5 -23 40.13 3.65 -3 -5 23 10.25 1.57 3 -5 -23 4.52 1.75 3 -5 -23 8.70 1.75 -3 5 23 8.81 1.46 3 5 -23 7.60 1.73 2 -5 -23 1.38 1.53 2 -5 -23 0.62 1.49 2 5 -23 2.42 1.40 1 -5 -23 29.78 3.30 1 -5 -23 30.44 3.11 1 5 -23 28.25 3.12 0 -5 -23 3.67 1.61 0 -5 -23 4.66 1.74 0 5 -23 3.35 1.66 -4 -6 23 5.78 1.52 4 -6 -23 6.55 1.84 4 -6 -23 5.55 1.72 -4 6 23 4.95 1.45 4 6 -23 3.77 1.72 3 -6 -23 4.28 1.64 3 -6 -23 6.14 1.71 3 6 -23 8.74 1.79 -3 6 23 7.55 1.42 2 -6 -23 2.50 1.48 2 -6 -23 2.04 1.64 2 6 -23 4.28 1.58 1 -6 -23 23.71 2.63 1 -6 -23 19.88 2.79 1 6 -23 19.57 2.46 0 -6 -23 0.35 1.63 0 -6 -23 -0.32 1.74 0 6 -23 1.40 1.68 4 -7 -23 28.32 3.24 4 7 -23 36.59 3.37 3 -7 -23 9.63 1.89 3 -7 -23 10.10 1.90 -3 7 23 10.31 1.59 3 7 -23 10.64 1.94 2 -7 -23 0.62 1.56 2 -7 -23 -1.09 1.42 2 7 -23 -0.43 1.45 2 7 -23 0.80 1.35 1 -7 -23 17.98 2.22 1 -7 -23 18.51 2.37 1 7 -23 14.91 1.96 1 7 -23 16.32 2.29 0 -7 -23 7.14 2.06 0 -7 -23 5.69 1.81 0 7 -23 9.91 1.68 0 7 -23 7.15 2.03 3 -8 -23 2.74 1.65 3 -8 -23 3.13 1.62 3 8 -23 3.05 1.66 3 8 -23 7.13 1.64 -3 8 23 2.95 1.39 2 -8 -23 4.53 1.67 2 -8 -23 6.39 1.74 2 8 -23 6.30 1.89 2 8 -23 9.68 1.70 1 -8 -23 22.35 2.92 1 -8 -23 26.03 3.11 1 8 -23 21.52 2.63 1 8 -23 23.85 3.07 0 -8 -23 0.62 1.76 0 -8 -23 -0.78 2.18 3 -9 -23 2.16 2.12 3 -9 -23 5.31 1.74 3 9 -23 -0.24 1.45 -3 9 23 4.77 1.45 3 9 -23 1.72 1.61 2 -9 -23 2.03 1.68 2 -9 -23 0.30 1.56 2 9 -23 0.74 1.38 2 9 -23 -0.41 1.50 1 -9 -23 21.61 2.86 1 -9 -23 17.60 2.34 1 9 -23 18.18 2.52 1 9 -23 19.11 2.67 2 -10 -23 9.06 1.87 2 10 -23 9.14 1.79 2 10 -23 5.57 2.20 3 0 -24 38.09 3.67 2 0 -24 3.19 1.71 1 0 -24 -0.72 1.86 3 -1 -24 16.01 2.45 3 1 -24 16.69 2.32 2 -1 -24 1.63 1.71 2 1 -24 2.18 1.52 1 -1 -24 1.44 2.69 1 -1 -24 0.07 2.07 3 -2 -24 21.44 3.29 3 2 -24 33.10 3.40 2 -2 -24 4.35 1.98 2 2 -24 5.91 1.93 1 -2 -24 1.68 2.08 2 -3 -24 2.22 1.75 2 -3 -24 2.46 2.35 2 3 -24 1.72 1.94 1 -3 -24 2.44 2.19 2 -4 -24 2.50 1.80 2 4 -24 3.42 2.65 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 67736 loop_ _space_group_symop_operation_xyz '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 Se1 Se 0.38585(12) 0.51476(2) 0.22839(3) 0.01293(11) Uani 1 1 d . . Se2 Se 0.01149(12) 0.49403(2) 0.56009(3) 0.01316(11) Uani 1 1 d . . Se3 Se 0.69474(13) 0.49629(3) 0.89589(3) 0.02454(17) Uani 1 1 d . . F1 F 1.2332(6) 0.29050(17) 0.1001(2) 0.0246(9) Uani 1 1 d . . F2 F -0.6219(7) 0.72152(19) 0.0449(2) 0.0278(9) Uani 1 1 d . . F3 F 0.8499(7) 0.28868(18) 0.3872(2) 0.0278(9) Uani 1 1 d . . F4 F -0.9696(7) 0.72036(18) 0.4283(2) 0.0303(9) Uani 1 1 d . . F5 F 1.5313(7) 0.2759(2) 0.7346(2) 0.0395(11) Uani 1 1 d . . F6 F -0.2917(7) 0.70696(18) 0.7443(2) 0.0355(11) Uani 1 1 d . . O1 O 0.6997(8) 0.5435(2) 0.3921(3) 0.0118(10) Uani 1 1 d D . H1O H 0.723(7) 0.5584(17) 0.4389(11) 0.014 Uiso 1 1 d D U O2 O 0.1811(9) 0.4931(2) 0.3842(3) 0.0159(10) Uani 1 1 d D . H2O H 0.175(7) 0.489(2) 0.4333(9) 0.019 Uiso 1 1 d D U O3 O 0.6622(9) 0.3999(2) 0.2364(3) 0.0192(11) Uani 1 1 d . . O4 O 0.0862(9) 0.6238(3) 0.2065(3) 0.0206(11) Uani 1 1 d . . O5 O 0.3601(7) 0.5223(2) 0.7173(3) 0.0222(11) Uani 1 1 d D . H5O H 0.444(6) 0.541(2) 0.753(2) 0.027 Uiso 1 1 d D U O6 O -0.1506(9) 0.4693(3) 0.7230(3) 0.0259(13) Uani 1 1 d D . H6O H -0.176(6) 0.4680(15) 0.7701(10) 0.031 Uiso 1 1 d D U O7 O 0.2974(9) 0.3844(2) 0.5474(3) 0.0225(12) Uani 1 1 d . . O8 O -0.2603(9) 0.6092(2) 0.5590(3) 0.0169(10) Uani 1 1 d . . O9 O 1.0331(9) 0.5138(3) 1.0546(3) 0.0226(12) Uani 1 1 d D . H9O H 1.1436(17) 0.4999(13) 1.081(2) 0.027 Uiso 1 1 d D U O10 O 0.5183(10) 0.4629(2) 1.0568(3) 0.0237(11) Uani 1 1 d D . H10O H 0.557(8) 0.4348(14) 1.089(2) 0.028 Uiso 1 1 d D U O11 O 0.9706(10) 0.3853(3) 0.8762(3) 0.0237(12) Uani 1 1 d . . O12 O 0.4194(8) 0.6074(2) 0.8978(3) 0.0227(11) Uani 1 1 d . . C1 C 0.5201(12) 0.4644(3) 0.3182(4) 0.0124(13) Uani 1 1 d . U H1A H 0.4263 0.4313 0.3243 0.015 Uiso 1 1 calc R U C2 C 0.5412(10) 0.5034(2) 0.3922(3) 0.0080(12) Uani 1 1 d . U H2A H 0.5700 0.4788 0.4422 0.010 Uiso 1 1 calc R U C3 C 0.3383(10) 0.5352(3) 0.3858(3) 0.0089(11) Uani 1 1 d . U H3 H 0.3436 0.5630 0.4319 0.011 Uiso 1 1 calc R U C4 C 0.3060(11) 0.5692(2) 0.3053(3) 0.0087(11) Uani 1 1 d . U H4 H 0.3994 0.6038 0.3117 0.010 Uiso 1 1 calc R U C5 C 0.7111(11) 0.4389(3) 0.3036(4) 0.0112(12) Uani 1 1 d . U H5A H 0.8020 0.4705 0.2917 0.013 Uiso 1 1 calc R U H5B H 0.7810 0.4172 0.3518 0.013 Uiso 1 1 calc R U C6 C 0.8112(11) 0.3712(2) 0.2088(4) 0.0152(12) Uani 1 1 d . U C7 C 0.7478(10) 0.3330(3) 0.1439(3) 0.0168(12) Uani 1 1 d . U H7 H 0.6077 0.3259 0.1245 0.020 Uiso 1 1 calc R U C8 C 0.8906(10) 0.3056(2) 0.1083(3) 0.0185(13) Uani 1 1 d . U H8 H 0.8500 0.2797 0.0640 0.022 Uiso 1 1 calc R U C9 C 1.0920(10) 0.3165(3) 0.1377(3) 0.0158(12) Uani 1 1 d . U C10 C 1.1573(10) 0.3522(3) 0.2031(3) 0.0140(12) Uani 1 1 d . U H10A H 1.2979 0.3578 0.2232 0.017 Uiso 1 1 calc R U C11 C 1.0162(11) 0.3799(3) 0.2393(4) 0.0155(13) Uani 1 1 d . U H11 H 1.0589 0.4047 0.2847 0.019 Uiso 1 1 calc R U C12 C 0.0905(11) 0.5909(3) 0.2785(4) 0.0104(12) Uani 1 1 d . U H12A H -0.0045 0.5573 0.2680 0.012 Uiso 1 1 calc R U H12B H 0.0514 0.6161 0.3207 0.012 Uiso 1 1 calc R U C13 C -0.0965(11) 0.6470(3) 0.1688(4) 0.0140(13) Uani 1 1 d . U C14 C -0.0965(12) 0.6801(3) 0.0994(4) 0.0179(13) Uani 1 1 d . U H14 H 0.0263 0.6852 0.0808 0.022 Uiso 1 1 calc R U C15 C -0.2713(10) 0.7053(2) 0.0576(3) 0.0148(11) Uani 1 1 d . U H15 H -0.2712 0.7276 0.0102 0.018 Uiso 1 1 calc R U C16 C -0.4450(10) 0.6975(2) 0.0862(3) 0.0166(11) Uani 1 1 d . U C17 C -0.4528(10) 0.6653(3) 0.1543(3) 0.0177(13) Uani 1 1 d . U H17 H -0.5769 0.6606 0.1720 0.021 Uiso 1 1 calc R U C18 C -0.2757(11) 0.6398(3) 0.1968(4) 0.0153(12) Uani 1 1 d . U H18 H -0.2771 0.6178 0.2444 0.018 Uiso 1 1 calc R U C19 C 0.1730(11) 0.4422(3) 0.6428(4) 0.0181(14) Uani 1 1 d . U H19 H 0.0880 0.4076 0.6512 0.022 Uiso 1 1 calc R U C20 C 0.2085(11) 0.4801(3) 0.7195(4) 0.0209(14) Uani 1 1 d . U H20 H 0.2486 0.4545 0.7681 0.025 Uiso 1 1 calc R U C21 C 0.0091(10) 0.5119(3) 0.7227(4) 0.0205(14) Uani 1 1 d . U H21 H 0.0253 0.5380 0.7711 0.025 Uiso 1 1 calc DR U C22 C -0.0359(11) 0.5476(3) 0.6462(3) 0.0142(12) Uani 1 1 d . U H22 H 0.0613 0.5812 0.6508 0.017 Uiso 1 1 calc R U C23 C 0.3616(11) 0.4202(3) 0.6183(4) 0.0179(13) Uani 1 1 d . U H23A H 0.4448 0.4536 0.6061 0.022 Uiso 1 1 calc R U H23B H 0.4432 0.3966 0.6621 0.022 Uiso 1 1 calc R U C24 C 0.4436(11) 0.3606(3) 0.5116(3) 0.0162(12) Uani 1 1 d . U C25 C 0.3727(10) 0.3294(3) 0.4400(3) 0.0182(12) Uani 1 1 d . U H25 H 0.2314 0.3250 0.4203 0.022 Uiso 1 1 calc R U C26 C 0.5090(11) 0.3053(3) 0.3986(3) 0.0222(13) Uani 1 1 d . U H26 H 0.4636 0.2837 0.3503 0.027 Uiso 1 1 calc R U C27 C 0.7137(10) 0.3131(2) 0.4289(3) 0.0165(11) Uani 1 1 d . U C28 C 0.7876(10) 0.3433(3) 0.4983(4) 0.0172(12) Uani 1 1 d . U H28 H 0.9292 0.3478 0.5172 0.021 Uiso 1 1 calc R U C29 C 0.6484(10) 0.3675(3) 0.5407(4) 0.0155(13) Uani 1 1 d . U H29 H 0.6950 0.3885 0.5894 0.019 Uiso 1 1 calc R U C30 C -0.2542(10) 0.5717(3) 0.6281(4) 0.0169(13) Uani 1 1 d . U H30A H -0.3537 0.5393 0.6156 0.020 Uiso 1 1 calc R U H30B H -0.2831 0.5943 0.6745 0.020 Uiso 1 1 calc R U C31 C -0.4448(10) 0.6383(2) 0.5334(3) 0.0129(11) Uani 1 1 d . U C32 C -0.4466(10) 0.6751(3) 0.4679(3) 0.0177(13) Uani 1 1 d . U H32 H -0.3262 0.6808 0.4478 0.021 Uiso 1 1 calc R U C33 C -0.6221(10) 0.7034(2) 0.4320(3) 0.0196(13) Uani 1 1 d . U H33 H -0.6248 0.7288 0.3872 0.024 Uiso 1 1 calc R U C34 C -0.7955(10) 0.6938(3) 0.4633(4) 0.0181(12) Uani 1 1 d . U C35 C -0.7950(10) 0.6593(3) 0.5297(3) 0.0184(12) Uani 1 1 d . U H35 H -0.9144 0.6549 0.5509 0.022 Uiso 1 1 calc R U C36 C -0.6155(10) 0.6307(3) 0.5658(4) 0.0132(12) Uani 1 1 d . U H36 H -0.6114 0.6064 0.6118 0.016 Uiso 1 1 calc R U C37 C 0.8435(11) 0.4385(3) 0.9748(4) 0.0172(13) Uani 1 1 d . U H37 H 0.7522 0.4043 0.9781 0.021 Uiso 1 1 calc R U C38 C 0.8768(11) 0.4710(3) 1.0538(4) 0.0193(13) Uani 1 1 d . U H38 H 0.9145 0.4431 1.1000 0.023 Uiso 1 1 calc DR U C39 C 0.6825(11) 0.5041(3) 1.0594(4) 0.0194(14) Uani 1 1 d . U H39 H 0.7025 0.5278 1.1101 0.023 Uiso 1 1 calc R U C40 C 0.6377(10) 0.5446(3) 0.9854(4) 0.0140(12) Uani 1 1 d . U H40 H 0.7339 0.5785 0.9941 0.017 Uiso 1 1 calc R U C41 C 1.0298(11) 0.4164(3) 0.9515(4) 0.0180(13) Uani 1 1 d . U H41A H 1.1204 0.4496 0.9451 0.022 Uiso 1 1 calc R U H41B H 1.1029 0.3896 0.9936 0.022 Uiso 1 1 calc R U C42 C 1.1199(11) 0.3565(3) 0.8460(3) 0.0164(12) Uani 1 1 d . U C43 C 1.0503(11) 0.3226(3) 0.7778(4) 0.0211(13) Uani 1 1 d . U H43 H 0.9094 0.3185 0.7569 0.025 Uiso 1 1 calc R U C44 C 1.1922(10) 0.2949(3) 0.7409(3) 0.0245(13) Uani 1 1 d . U H44 H 1.1495 0.2709 0.6947 0.029 Uiso 1 1 calc R U C45 C 1.3929(9) 0.3027(2) 0.7719(4) 0.0249(13) Uani 1 1 d . U C46 C 1.4638(10) 0.3349(3) 0.8387(4) 0.0230(13) Uani 1 1 d . U H46 H 1.6051 0.3386 0.8590 0.028 Uiso 1 1 calc R U C47 C 1.3225(10) 0.3627(3) 0.8771(4) 0.0174(13) Uani 1 1 d . U H47 H 1.3672 0.3855 0.9243 0.021 Uiso 1 1 calc R U C48 C 0.4205(11) 0.5683(3) 0.9662(4) 0.0181(13) Uani 1 1 d . U H48A H 0.3217 0.5359 0.9516 0.022 Uiso 1 1 calc R U H48B H 0.3883 0.5901 1.0127 0.022 Uiso 1 1 calc R U C49 C 0.2338(10) 0.6321(2) 0.8651(3) 0.0154(12) Uani 1 1 d . U C50 C 0.2336(10) 0.6649(2) 0.7949(4) 0.0204(13) Uani 1 1 d . U H50 H 0.3549 0.6693 0.7749 0.024 Uiso 1 1 calc R U C51 C 0.0554(9) 0.6907(2) 0.7547(3) 0.0209(12) Uani 1 1 d . U H51 H 0.0518 0.7133 0.7073 0.025 Uiso 1 1 calc R U C52 C -0.1167(9) 0.6823(3) 0.7861(3) 0.0213(12) Uani 1 1 d . U C53 C -0.1201(10) 0.6510(3) 0.8546(4) 0.0204(13) Uani 1 1 d . U H53 H -0.2420 0.6470 0.8743 0.024 Uiso 1 1 calc R U C54 C 0.0585(10) 0.6250(3) 0.8953(4) 0.0159(13) Uani 1 1 d . U H54 H 0.0601 0.6028 0.9430 0.019 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.0124(3) 0.01875(19) 0.0070(2) -0.0020(2) 0.0003(3) 0.0028(3) Se2 0.0142(3) 0.01717(18) 0.00794(19) 0.0022(3) 0.0019(3) 0.0049(4) Se3 0.0211(3) 0.0428(3) 0.0081(2) -0.0027(3) -0.0009(3) 0.0137(4) F1 0.0118(18) 0.0338(17) 0.0308(18) -0.0207(14) 0.0109(15) -0.0054(13) F2 0.0225(19) 0.0338(19) 0.0243(17) 0.0140(14) -0.0017(14) 0.0118(15) F3 0.0224(18) 0.0308(19) 0.0356(18) -0.0061(15) 0.0189(15) -0.0007(14) F4 0.0203(19) 0.0306(17) 0.0374(19) 0.0045(16) -0.0003(17) 0.0075(15) F5 0.037(2) 0.040(2) 0.051(2) -0.0117(17) 0.031(2) 0.0032(17) F6 0.0204(19) 0.0291(17) 0.054(2) 0.0136(16) 0.0009(17) 0.0071(14) O1 0.009(2) 0.013(2) 0.015(2) -0.0026(15) 0.0035(18) 0.0032(16) O2 0.016(2) 0.0156(19) 0.0175(19) 0.0039(18) 0.0057(19) 0.0017(19) O3 0.013(2) 0.018(2) 0.024(2) -0.0161(18) -0.0036(17) -0.0016(17) O4 0.007(2) 0.035(3) 0.021(2) 0.018(2) 0.0055(18) 0.0038(19) O5 0.015(2) 0.034(3) 0.0130(17) 0.0004(17) -0.0084(16) -0.004(2) O6 0.027(3) 0.041(3) 0.0119(19) 0.0041(18) 0.011(2) 0.000(2) O7 0.020(3) 0.020(2) 0.028(2) -0.0038(18) 0.007(2) 0.001(2) O8 0.012(2) 0.015(2) 0.023(2) 0.0028(17) 0.0030(17) 0.0013(18) O9 0.017(3) 0.034(3) 0.014(2) -0.0044(17) -0.0062(19) -0.001(2) O10 0.031(3) 0.020(2) 0.024(2) 0.0051(17) 0.014(2) -0.008(2) O11 0.017(3) 0.033(3) 0.022(2) -0.017(2) 0.0040(19) 0.004(2) O12 0.004(2) 0.034(3) 0.031(2) 0.011(2) 0.0044(18) 0.0040(19) C1 0.014(2) 0.0099(19) 0.013(2) 0.0002(16) 0.0033(16) -0.0013(16) C2 0.011(2) 0.006(2) 0.0062(18) -0.0007(13) -0.0005(15) 0.0005(14) C3 0.011(2) 0.0101(18) 0.0062(17) -0.0036(15) 0.0021(15) 0.0020(15) C4 0.010(2) 0.0065(18) 0.0097(18) 0.0002(15) 0.0017(15) 0.0001(15) C5 0.012(2) 0.0071(17) 0.014(2) -0.0038(15) 0.0019(16) -0.0009(15) C6 0.017(2) 0.0124(17) 0.017(2) -0.0025(15) 0.0047(17) -0.0013(16) C7 0.013(2) 0.016(2) 0.020(2) -0.0025(17) 0.0016(17) -0.0038(16) C8 0.022(2) 0.016(2) 0.017(2) -0.0032(17) 0.0029(17) -0.0042(17) C9 0.015(2) 0.016(2) 0.019(2) -0.0027(16) 0.0095(17) 0.0024(16) C10 0.009(2) 0.0150(19) 0.017(2) -0.0020(16) 0.0005(15) -0.0031(15) C11 0.020(2) 0.0134(19) 0.013(2) 0.0002(16) 0.0018(17) -0.0010(16) C12 0.012(2) 0.0115(19) 0.0084(19) 0.0036(15) 0.0040(16) 0.0016(16) C13 0.012(2) 0.0119(19) 0.017(2) -0.0001(16) 0.0021(17) 0.0014(15) C14 0.018(2) 0.017(2) 0.019(2) 0.0058(17) 0.0059(18) -0.0026(17) C15 0.020(2) 0.0120(17) 0.0118(18) 0.0052(14) 0.0026(16) -0.0003(15) C16 0.018(2) 0.0124(18) 0.0156(19) 0.0037(15) -0.0048(16) 0.0037(16) C17 0.016(2) 0.019(2) 0.019(2) -0.0006(17) 0.0042(17) 0.0018(16) C18 0.016(2) 0.0139(19) 0.015(2) 0.0016(16) 0.0007(17) 0.0007(16) C19 0.019(2) 0.021(2) 0.014(2) 0.0055(17) 0.0005(16) 0.0036(18) C20 0.021(2) 0.029(3) 0.0118(19) 0.0055(17) 0.0016(16) 0.0043(18) C21 0.021(2) 0.026(2) 0.0138(19) -0.0026(17) 0.0012(15) 0.0000(19) C22 0.015(2) 0.016(2) 0.0112(18) -0.0031(16) 0.0024(15) 0.0042(17) C23 0.016(2) 0.018(2) 0.020(2) 0.0038(17) 0.0035(17) 0.0013(18) C24 0.018(2) 0.0142(19) 0.017(2) -0.0012(16) 0.0046(17) -0.0007(16) C25 0.014(2) 0.019(2) 0.020(2) 0.0007(17) 0.0007(17) -0.0003(17) C26 0.026(2) 0.020(2) 0.019(2) -0.0033(16) 0.0020(17) -0.0018(17) C27 0.016(2) 0.0134(19) 0.022(2) 0.0000(16) 0.0070(16) 0.0013(16) C28 0.015(2) 0.015(2) 0.022(2) -0.0024(17) 0.0046(17) -0.0011(16) C29 0.015(2) 0.013(2) 0.018(2) -0.0006(16) 0.0028(16) 0.0007(17) C30 0.016(2) 0.020(2) 0.015(2) -0.0030(16) 0.0011(16) 0.0017(18) C31 0.0105(19) 0.0106(18) 0.0165(19) -0.0039(15) 0.0002(17) 0.0028(16) C32 0.018(2) 0.0145(19) 0.021(2) 0.0013(16) 0.0064(17) -0.0005(16) C33 0.020(2) 0.0158(19) 0.024(2) 0.0029(17) 0.0047(17) -0.0002(16) C34 0.016(2) 0.016(2) 0.021(2) -0.0014(17) 0.0018(17) 0.0001(17) C35 0.014(2) 0.020(2) 0.022(2) -0.0035(17) 0.0041(17) 0.0031(16) C36 0.012(2) 0.0111(19) 0.016(2) -0.0019(16) 0.0035(16) -0.0006(16) C37 0.017(2) 0.019(2) 0.016(2) -0.0042(17) 0.0033(16) 0.0020(18) C38 0.024(2) 0.022(2) 0.0112(19) 0.0009(17) 0.0017(16) -0.0027(19) C39 0.023(2) 0.022(2) 0.014(2) -0.0019(16) 0.0043(16) -0.0032(18) C40 0.0104(19) 0.017(2) 0.015(2) -0.0023(16) 0.0016(15) -0.0007(17) C41 0.017(2) 0.019(2) 0.018(2) 0.0009(17) 0.0033(17) -0.0012(18) C42 0.018(2) 0.0139(19) 0.017(2) -0.0019(16) 0.0052(17) 0.0009(17) C43 0.024(2) 0.019(2) 0.023(2) -0.0045(18) 0.0089(18) -0.0019(17) C44 0.031(2) 0.019(2) 0.026(2) -0.0035(17) 0.0122(18) -0.0026(17) C45 0.027(2) 0.020(2) 0.031(2) -0.0021(19) 0.014(2) 0.0038(17) C46 0.018(2) 0.022(2) 0.031(2) 0.0001(18) 0.0081(18) 0.0016(17) C47 0.019(2) 0.015(2) 0.019(2) -0.0027(17) 0.0067(17) -0.0014(17) C48 0.017(2) 0.020(2) 0.018(2) 0.0022(17) 0.0038(16) 0.0010(17) C49 0.0113(19) 0.0128(19) 0.020(2) -0.0011(16) -0.0011(16) 0.0021(16) C50 0.017(2) 0.017(2) 0.028(2) -0.0006(17) 0.0059(17) 0.0002(16) C51 0.022(2) 0.0156(19) 0.024(2) 0.0028(16) 0.0026(17) -0.0020(16) C52 0.0171(19) 0.018(2) 0.027(2) -0.0008(18) 0.0002(18) 0.0006(16) C53 0.015(2) 0.021(2) 0.026(2) -0.0002(17) 0.0039(17) 0.0009(17) C54 0.015(2) 0.014(2) 0.018(2) 0.0018(16) 0.0005(16) -0.0003(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' O O 0.0106 0.0060 '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' Se Se -0.0929 2.2259 '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 C4 Se1 C1 89.9(2) C22 Se2 C19 89.5(2) C40 Se3 C37 90.1(2) C2 O1 H1O 105(3) C3 O2 H2O 104(3) C6 O3 C5 120.2(6) C13 O4 C12 117.6(6) C20 O5 H5O 135(3) C21 O6 H6O 108.3(13) C24 O7 C23 117.9(6) C31 O8 C30 114.3(5) C38 O9 H9O 108.6(14) C39 O10 H10O 109(4) C42 O11 C41 117.7(6) C49 O12 C48 115.3(5) C5 C1 C2 115.2(6) C5 C1 Se1 112.3(4) C2 C1 Se1 104.5(4) C5 C1 H1A 108.2 C2 C1 H1A 108.2 Se1 C1 H1A 108.2 O1 C2 C1 108.9(5) O1 C2 C3 111.2(4) C1 C2 C3 106.3(5) O1 C2 H2A 110.1 C1 C2 H2A 110.1 C3 C2 H2A 110.1 O2 C3 C2 109.5(4) O2 C3 C4 110.2(5) C2 C3 C4 105.4(5) O2 C3 H3 110.5 C2 C3 H3 110.5 C4 C3 H3 110.5 C12 C4 C3 112.6(5) C12 C4 Se1 112.5(4) C3 C4 Se1 105.3(4) C12 C4 H4 108.8 C3 C4 H4 108.8 Se1 C4 H4 108.8 O3 C5 C1 107.8(5) O3 C5 H5A 110.1 C1 C5 H5A 110.1 O3 C5 H5B 110.1 C1 C5 H5B 110.1 H5A C5 H5B 108.5 O3 C6 C11 123.6(5) O3 C6 C7 116.0(6) C11 C6 C7 120.4(6) C8 C7 C6 119.4(6) C8 C7 H7 120.3 C6 C7 H7 120.3 C9 C8 C7 119.1(5) C9 C8 H8 120.5 C7 C8 H8 120.5 C10 C9 C8 122.3(6) C10 C9 F1 119.1(6) C8 C9 F1 118.6(5) C9 C10 C11 119.3(6) C9 C10 H10A 120.4 C11 C10 H10A 120.4 C10 C11 C6 119.4(6) C10 C11 H11 120.3 C6 C11 H11 120.3 O4 C12 C4 106.3(5) O4 C12 H12A 110.5 C4 C12 H12A 110.5 O4 C12 H12B 110.5 C4 C12 H12B 110.5 H12A C12 H12B 108.7 O4 C13 C18 123.7(5) O4 C13 C14 116.6(6) C18 C13 C14 119.7(6) C15 C14 C13 121.0(7) C15 C14 H14 119.5 C13 C14 H14 119.5 C16 C15 C14 118.1(5) C16 C15 H15 120.9 C14 C15 H15 120.9 C15 C16 F2 119.2(5) C15 C16 C17 123.0(6) F2 C16 C17 117.7(6) C16 C17 C18 118.9(6) C16 C17 H17 120.5 C18 C17 H17 120.5 C17 C18 C13 119.2(6) C17 C18 H18 120.4 C13 C18 H18 120.4 C23 C19 C20 115.0(6) C23 C19 Se2 112.3(4) C20 C19 Se2 103.6(4) C23 C19 H19 108.6 C20 C19 H19 108.6 Se2 C19 H19 108.6 O5 C20 C19 110.6(5) O5 C20 C21 108.9(5) C19 C20 C21 107.7(6) O5 C20 H20 109.9 C19 C20 H20 109.9 C21 C20 H20 109.9 O6 C21 C22 109.8(5) O6 C21 C20 110.0(5) C22 C21 C20 104.5(6) O6 C21 H21 110.8 C22 C21 H21 110.8 C20 C21 H21 110.8 C21 C22 C30 112.5(6) C21 C22 Se2 105.5(4) C30 C22 Se2 111.1(4) C21 C22 H22 109.2 C30 C22 H22 109.2 Se2 C22 H22 109.2 O7 C23 C19 106.7(6) O7 C23 H23A 110.4 C19 C23 H23A 110.4 O7 C23 H23B 110.4 C19 C23 H23B 110.4 H23A C23 H23B 108.6 O7 C24 C29 123.7(5) O7 C24 C25 115.5(6) C29 C24 C25 120.7(6) C26 C25 C24 119.6(6) C26 C25 H25 120.2 C24 C25 H25 120.2 C25 C26 C27 118.5(5) C25 C26 H26 120.7 C27 C26 H26 120.7 C28 C27 F3 118.4(6) C28 C27 C26 123.3(6) F3 C27 C26 118.3(5) C27 C28 C29 118.1(6) C27 C28 H28 121.0 C29 C28 H28 121.0 C24 C29 C28 119.8(5) C24 C29 H29 120.1 C28 C29 H29 120.1 O8 C30 C22 104.1(5) O8 C30 H30A 110.9 C22 C30 H30A 110.9 O8 C30 H30B 110.9 C22 C30 H30B 110.9 H30A C30 H30B 109.0 C36 C31 C32 121.2(6) C36 C31 O8 125.2(5) C32 C31 O8 113.5(6) C33 C32 C31 120.3(6) C33 C32 H32 119.8 C31 C32 H32 119.8 C32 C33 C34 118.1(5) C32 C33 H33 120.9 C34 C33 H33 120.9 F4 C34 C35 118.4(6) F4 C34 C33 119.1(5) C35 C34 C33 122.4(6) C34 C35 C36 119.0(6) C34 C35 H35 120.5 C36 C35 H35 120.5 C31 C36 C35 118.9(5) C31 C36 H36 120.6 C35 C36 H36 120.6 C41 C37 C38 114.8(6) C41 C37 Se3 112.8(5) C38 C37 Se3 103.7(4) C41 C37 H37 108.4 C38 C37 H37 108.4 Se3 C37 H37 108.4 O9 C38 C37 108.7(5) O9 C38 C39 107.7(5) C37 C38 C39 108.5(6) O9 C38 H38 110.6 C37 C38 H38 110.6 C39 C38 H38 110.6 O10 C39 C38 109.9(5) O10 C39 C40 109.8(5) C38 C39 C40 106.0(6) O10 C39 H39 110.3 C38 C39 H39 110.3 C40 C39 H39 110.3 C48 C40 C39 114.1(6) C48 C40 Se3 110.9(4) C39 C40 Se3 104.9(4) C48 C40 H40 108.9 C39 C40 H40 108.9 Se3 C40 H40 108.9 O11 C41 C37 107.6(6) O11 C41 H41A 110.2 C37 C41 H41A 110.2 O11 C41 H41B 110.2 C37 C41 H41B 110.2 H41A C41 H41B 108.5 C47 C42 O11 123.6(5) C47 C42 C43 121.5(6) O11 C42 C43 114.8(6) C42 C43 C44 118.4(6) C42 C43 H43 120.8 C44 C43 H43 120.8 C45 C44 C43 119.0(6) C45 C44 H44 120.5 C43 C44 H44 120.5 C46 C45 C44 123.5(6) C46 C45 F5 117.8(6) C44 C45 F5 118.6(5) C45 C46 C47 118.1(6) C45 C46 H46 121.0 C47 C46 H46 121.0 C42 C47 C46 119.4(5) C42 C47 H47 120.3 C46 C47 H47 120.3 O12 C48 C40 103.7(5) O12 C48 H48A 111.0 C40 C48 H48A 111.0 O12 C48 H48B 111.0 C40 C48 H48B 111.0 H48A C48 H48B 109.0 O12 C49 C54 125.1(5) O12 C49 C50 113.7(6) C54 C49 C50 121.1(6) C51 C50 C49 119.6(6) C51 C50 H50 120.2 C49 C50 H50 120.2 C52 C51 C50 117.7(5) C52 C51 H51 121.2 C50 C51 H51 121.2 C53 C52 F6 119.6(6) C53 C52 C51 123.8(6) F6 C52 C51 116.6(5) C52 C53 C54 118.8(6) C52 C53 H53 120.6 C54 C53 H53 120.6 C49 C54 C53 119.0(5) C49 C54 H54 120.5 C53 C54 H54 120.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Se1 C4 1.947(6) Se1 C1 1.974(6) Se2 C22 1.974(6) Se2 C19 1.982(6) Se3 C40 1.969(6) Se3 C37 1.995(7) F1 C9 1.378(7) F2 C16 1.371(7) F3 C27 1.381(7) F4 C34 1.348(8) F5 C45 1.370(7) F6 C52 1.369(7) O1 C2 1.406(8) O1 H1O 0.848(7) O2 C3 1.425(8) O2 H2O 0.848(7) O3 C6 1.356(9) O3 C5 1.427(7) O4 C13 1.374(9) O4 C12 1.426(7) O5 C20 1.409(8) O5 H5O 0.851(7) O6 C21 1.448(9) O6 H6O 0.849(7) O7 C24 1.368(9) O7 C23 1.442(8) O8 C31 1.399(8) O8 C30 1.443(7) O9 C38 1.432(9) O9 H9O 0.849(7) O10 C39 1.444(9) O10 H10O 0.850(7) O11 C42 1.381(9) O11 C41 1.443(8) O12 C49 1.383(8) O12 C48 1.458(7) C1 C5 1.478(10) C1 C2 1.518(8) C1 H1A 1.0000 C2 C3 1.532(9) C2 H2A 1.0000 C3 C4 1.544(8) C3 H3 1.0000 C4 C12 1.516(10) C4 H4 1.0000 C5 H5A 0.9900 C5 H5B 0.9900 C6 C11 1.390(10) C6 C7 1.400(8) C7 C8 1.381(9) C7 H7 0.9500 C8 C9 1.373(9) C8 H8 0.9500 C9 C10 1.372(8) C10 C11 1.382(10) C10 H10A 0.9500 C11 H11 0.9500 C12 H12A 0.9900 C12 H12B 0.9900 C13 C18 1.393(10) C13 C14 1.394(8) C14 C15 1.373(10) C14 H14 0.9500 C15 C16 1.365(9) C15 H15 0.9500 C16 C17 1.374(8) C17 C18 1.392(9) C17 H17 0.9500 C18 H18 0.9500 C19 C23 1.500(10) C19 C20 1.536(9) C19 H19 1.0000 C20 C21 1.537(8) C20 H20 1.0000 C21 C22 1.507(8) C21 H21 1.0000 C22 C30 1.543(10) C22 H22 1.0000 C23 H23A 0.9900 C23 H23B 0.9900 C24 C29 1.380(10) C24 C25 1.403(8) C25 C26 1.376(10) C25 H25 0.9500 C26 C27 1.385(10) C26 H26 0.9500 C27 C28 1.366(8) C28 C29 1.402(9) C28 H28 0.9500 C29 H29 0.9500 C30 H30A 0.9900 C30 H30B 0.9900 C31 C36 1.381(9) C31 C32 1.385(7) C32 C33 1.378(9) C32 H32 0.9500 C33 C34 1.393(9) C33 H33 0.9500 C34 C35 1.369(8) C35 C36 1.403(9) C35 H35 0.9500 C36 H36 0.9500 C37 C41 1.477(10) C37 C38 1.506(8) C37 H37 1.0000 C38 C39 1.529(9) C38 H38 1.0000 C39 C40 1.535(8) C39 H39 1.0000 C40 C48 1.533(10) C40 H40 1.0000 C41 H41A 0.9900 C41 H41B 0.9900 C42 C47 1.370(10) C42 C43 1.390(8) C43 C44 1.394(9) C43 H43 0.9500 C44 C45 1.362(9) C44 H44 0.9500 C45 C46 1.351(8) C46 C47 1.406(9) C46 H46 0.9500 C47 H47 0.9500 C48 H48A 0.9900 C48 H48B 0.9900 C49 C54 1.387(9) C49 C50 1.403(8) C50 C51 1.388(8) C50 H50 0.9500 C51 C52 1.382(9) C51 H51 0.9500 C52 C53 1.365(9) C53 C54 1.393(9) C53 H53 0.9500 C54 H54 0.9500 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1O Se2 0.848(7) 2.92(4) 3.375(5) 115(3) 1_655 O1 H1O O8 0.848(7) 2.321(13) 3.160(7) 170(4) 1_655 O2 H2O Se2 0.848(7) 2.60(2) 3.396(5) 157(4) . O5 H5O Se3 0.851(7) 2.85(4) 3.445(4) 129(4) . O6 H6O Se3 0.849(7) 2.539(17) 3.354(5) 161(4) 1_455 O6 H6O O11 0.849(7) 2.65(4) 3.194(8) 123(4) 1_455 O9 H9O Se1 0.849(7) 2.72(3) 3.396(5) 137(4) 1_656 O10 H10O O3 0.850(7) 2.58(3) 3.327(7) 148(4) 1_556 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 C1 C2 O1 48.0(7) Se1 C1 C2 O1 -75.7(6) C5 C1 C2 C3 168.0(5) Se1 C1 C2 C3 44.3(5) O1 C2 C3 O2 178.6(4) C1 C2 C3 O2 60.2(6) O1 C2 C3 C4 60.0(6) C1 C2 C3 C4 -58.4(5) O2 C3 C4 C12 47.5(6) C2 C3 C4 C12 165.6(5) O2 C3 C4 Se1 -75.4(5) C2 C3 C4 Se1 42.6(5) C6 O3 C5 C1 178.6(5) C2 C1 C5 O3 175.2(5) Se1 C1 C5 O3 -65.4(6) C5 O3 C6 C11 -4.0(9) C5 O3 C6 C7 178.7(5) O3 C6 C7 C8 175.0(5) C11 C6 C7 C8 -2.5(9) C6 C7 C8 C9 0.3(8) C7 C8 C9 C10 2.0(9) C7 C8 C9 F1 -177.9(5) C8 C9 C10 C11 -2.1(9) F1 C9 C10 C11 177.9(5) C9 C10 C11 C6 -0.2(9) O3 C6 C11 C10 -174.9(6) C7 C6 C11 C10 2.4(9) C13 O4 C12 C4 178.1(5) C3 C4 C12 O4 176.9(5) Se1 C4 C12 O4 -64.3(6) C12 O4 C13 C18 -0.3(9) C12 O4 C13 C14 178.7(6) O4 C13 C14 C15 -179.7(6) C18 C13 C14 C15 -0.7(9) C13 C14 C15 C16 0.4(9) C14 C15 C16 F2 -179.1(5) C14 C15 C16 C17 -0.4(9) C15 C16 C17 C18 0.6(9) F2 C16 C17 C18 179.2(5) C16 C17 C18 C13 -0.7(9) O4 C13 C18 C17 179.7(6) C14 C13 C18 C17 0.8(9) C23 C19 C20 O5 46.1(7) Se2 C19 C20 O5 -76.8(6) C23 C19 C20 C21 165.0(5) Se2 C19 C20 C21 42.1(5) O5 C20 C21 O6 178.5(4) C19 C20 C21 O6 58.6(6) O5 C20 C21 C22 60.7(6) C19 C20 C21 C22 -59.3(5) O6 C21 C22 C30 48.7(7) C20 C21 C22 C30 166.7(5) O6 C21 C22 Se2 -72.6(6) C20 C21 C22 Se2 45.4(5) C24 O7 C23 C19 177.9(5) C20 C19 C23 O7 178.2(5) Se2 C19 C23 O7 -63.6(6) C23 O7 C24 C29 2.0(9) C23 O7 C24 C25 -176.1(5) O7 C24 C25 C26 178.3(6) C29 C24 C25 C26 0.1(9) C24 C25 C26 C27 -0.5(9) C25 C26 C27 C28 0.4(9) C25 C26 C27 F3 179.9(5) F3 C27 C28 C29 -179.4(5) C26 C27 C28 C29 0.1(9) O7 C24 C29 C28 -177.6(6) C25 C24 C29 C28 0.4(9) C27 C28 C29 C24 -0.5(9) C31 O8 C30 C22 -177.5(5) C21 C22 C30 O8 173.9(5) Se2 C22 C30 O8 -68.0(5) C30 O8 C31 C36 -3.9(8) C30 O8 C31 C32 178.8(5) C36 C31 C32 C33 -2.2(9) O8 C31 C32 C33 175.2(5) C31 C32 C33 C34 -0.1(9) C32 C33 C34 F4 -179.0(5) C32 C33 C34 C35 2.5(9) F4 C34 C35 C36 179.0(5) C33 C34 C35 C36 -2.6(9) C32 C31 C36 C35 2.2(9) O8 C31 C36 C35 -174.9(5) C34 C35 C36 C31 0.2(9) C41 C37 C38 O9 49.0(7) Se3 C37 C38 O9 -74.5(6) C41 C37 C38 C39 165.8(5) Se3 C37 C38 C39 42.3(6) O9 C38 C39 O10 178.5(4) C37 C38 C39 O10 61.1(7) O9 C38 C39 C40 59.9(6) C37 C38 C39 C40 -57.5(6) O10 C39 C40 C48 44.7(7) C38 C39 C40 C48 163.3(5) O10 C39 C40 Se3 -76.9(6) C38 C39 C40 Se3 41.8(5) C42 O11 C41 C37 -174.8(6) C38 C37 C41 O11 178.5(5) Se3 C37 C41 O11 -63.0(6) C41 O11 C42 C47 -9.6(9) C41 O11 C42 C43 173.8(6) C47 C42 C43 C44 -0.3(9) O11 C42 C43 C44 176.3(6) C42 C43 C44 C45 -1.1(9) C43 C44 C45 C46 1.9(9) C43 C44 C45 F5 -179.1(6) C44 C45 C46 C47 -1.2(9) F5 C45 C46 C47 179.8(5) O11 C42 C47 C46 -175.4(6) C43 C42 C47 C46 0.9(9) C45 C46 C47 C42 -0.2(9) C49 O12 C48 C40 176.2(5) C39 C40 C48 O12 176.9(5) Se3 C40 C48 O12 -65.0(5) C48 O12 C49 C54 3.9(9) C48 O12 C49 C50 -174.1(5) O12 C49 C50 C51 178.2(5) C54 C49 C50 C51 0.1(8) C49 C50 C51 C52 -0.6(8) C50 C51 C52 C53 1.1(8) C50 C51 C52 F6 -178.4(5) F6 C52 C53 C54 178.5(5) C51 C52 C53 C54 -1.0(9) O12 C49 C54 C53 -177.9(6) C50 C49 C54 C53 0.0(9) C52 C53 C54 C49 0.4(9)