#------------------------------------------------------------------------------ #$Date: 2025-06-13 04:24:21 +0300 (Fri, 13 Jun 2025) $ #$Revision: 300066 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/05/7250554.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_7250554 loop_ _publ_author_name 'Crowley, Margaret E.' 'Stachurski, Christopher D.' 'Davis, James H.' 'Zeller, Matthias' 'Merchant, Gabriel A.' 'Salter, E. A.' 'Wierzbicki, A.' 'O'Brien, Richard A.' 'Trulove, Paul C.' 'Durkin, David P.' _publ_section_title ; Salts of boronium (+3) ions with unprecedented hydrolytic stability. Design, synthesis, single-crystal X-ray structures, electrochemistry, and thermophysical properties ; _journal_issue 25 _journal_name_full 'RSC Advances' _journal_page_first 19947 _journal_page_last 19953 _journal_paper_doi 10.1039/D5RA02301G _journal_volume 15 _journal_year 2025 _chemical_formula_moiety 'C28 H40 B N8, 3(C2 F6 N O4 S2)' _chemical_formula_sum 'C34 H40 B F18 N11 O12 S6' _chemical_formula_weight 1339.94 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-10-30 deposited with the CCDC. 2025-05-28 downloaded from the CCDC. ; _cell_angle_alpha 104.968(2) _cell_angle_beta 96.406(2) _cell_angle_gamma 100.585(2) _cell_formula_units_Z 2 _cell_length_a 11.1886(4) _cell_length_b 12.3411(5) _cell_length_c 20.7080(9) _cell_measurement_reflns_used 9971 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 32.9564 _cell_measurement_theta_min 2.2665 _cell_volume 2676.99(19) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2020)' _computing_data_collection 'Apex4 v2022.10-0 (Bruker, 2022)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2020)' _computing_structure_refinement ; SHELXL-2019/2 (Sheldrick, 2015a, 2019), SHELXLE Rev1541 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXT (Sheldrick, 2015b)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 7.4074 _diffrn_detector_type 'PhotonII charge-integrating pixel array (CPAD)' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.941 _diffrn_measurement_device 'three circle diffractometer' _diffrn_measurement_device_type 'Bruker AXS D8 Quest' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0693 _diffrn_reflns_av_unetI/netI 0.0832 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 55987 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.175 _diffrn_reflns_theta_min 2.065 _diffrn_source 'fine focus sealed tube X-ray source' _diffrn_source_current '30 mA' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 0.385 _exptl_absorpt_correction_T_max 0.7465 _exptl_absorpt_correction_T_min 0.6552 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.662 _exptl_crystal_description plate _exptl_crystal_F_000 1360 _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.450 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1009 _refine_ls_number_reflns 19242 _refine_ls_number_restraints 1002 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.1068 _refine_ls_R_factor_gt 0.0443 _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^)+(0.0541P)^2^+0.1894P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1060 _refine_ls_wR_factor_ref 0.1218 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11708 _reflns_number_total 19242 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5ra02301g2.cif _cod_data_source_block JD_08_16_23_A_0m _cod_database_code 7250554 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.890 _shelx_estimated_absorpt_t_max 0.985 _shelx_res_file ; TITL JD_08_16_23_A_0m_a.res in P-1 JD_08_16_23_A_0m.res created by SHELXL-2019/3 at 10:18:21 on 18-Aug-2023 REM Old TITL JD_08_16_23_A_0m in P-1 REM SHELXT solution in P-1: R1 0.276, Rweak 0.023, Alpha 0.067 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C55 B4 N7 O10 F7 S4 CELL 0.71073 11.1886 12.3411 20.7080 104.968 96.406 100.585 ZERR 2.000 0.0004 0.0005 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H B N O F S UNIT 68 80 2 22 24 36 12 OMIT -1 0 1 TEMP -123.150 SIZE 0.31 0.21 0.04 L.S. 10 BOND $H ACTA CONF LIST 4 FMAP 2 PLAN 20 EADP_3 N1 N1B EXYZ_3 N1 N1B SIMU_3 0.01 SIMU_4 0.01 SIMU_5 0.01 WGHT 0.054100 0.189400 FVAR 0.36943 0.53370 RESI 1 N1 4 0.609436 0.788161 0.765375 11.00000 0.02093 0.01861 = 0.01532 0.00513 0.00356 0.00437 N2 4 0.366371 0.491747 0.769816 11.00000 0.01960 0.02426 = 0.02922 0.01113 0.00514 0.00241 N3 4 0.812536 0.842734 0.729770 11.00000 0.02053 0.01876 = 0.01694 0.00662 0.00434 0.00539 N4 4 1.111534 0.714282 0.665122 11.00000 0.02767 0.03721 = 0.03143 0.01462 0.01284 0.01509 N5 4 0.648276 0.959394 0.714495 11.00000 0.01887 0.01783 = 0.01949 0.00653 0.00116 0.00341 N6 4 0.520256 1.139021 0.586812 11.00000 0.03924 0.02943 = 0.03461 0.01784 -0.00782 0.00257 N7 4 0.756737 0.980709 0.830810 11.00000 0.01850 0.01861 = 0.01722 0.00418 0.00174 0.00527 N8 4 0.866699 1.198159 1.027126 11.00000 0.03257 0.02133 = 0.01818 0.00307 -0.00242 0.00481 C1 1 0.564002 0.779508 0.822659 11.00000 0.02165 0.02287 = 0.01613 0.00321 0.00469 0.00521 AFIX 43 H1 2 0.588925 0.843223 0.862203 11.00000 -1.20000 AFIX 0 C2 1 0.484875 0.684292 0.825966 11.00000 0.02277 0.02669 = 0.01889 0.00730 0.00699 0.00584 AFIX 43 H2 2 0.455712 0.683171 0.867203 11.00000 -1.20000 AFIX 0 C3 1 0.445111 0.586181 0.768416 11.00000 0.01621 0.02171 = 0.02251 0.00889 0.00320 0.00522 C4 1 0.494645 0.595629 0.709356 11.00000 0.02358 0.01979 = 0.01935 0.00492 0.00354 0.00321 AFIX 43 H4 2 0.472842 0.532738 0.669307 11.00000 -1.20000 AFIX 0 C5 1 0.572712 0.693684 0.709794 11.00000 0.02360 0.02156 = 0.01647 0.00538 0.00440 0.00453 AFIX 43 H5 2 0.603767 0.697219 0.669345 11.00000 -1.20000 AFIX 0 C6 1 0.312970 0.485661 0.830401 11.00000 0.02364 0.03375 = 0.04176 0.01813 0.01441 0.00549 AFIX 137 H6A 2 0.252028 0.533693 0.836004 11.00000 -1.50000 H6B 2 0.378358 0.513415 0.870239 11.00000 -1.50000 H6C 2 0.272719 0.405793 0.825585 11.00000 -1.50000 AFIX 0 C7 1 0.327454 0.391267 0.710372 11.00000 0.03300 0.02483 = 0.03762 0.00743 -0.00130 -0.00707 AFIX 137 H7A 2 0.299310 0.415365 0.670840 11.00000 -1.50000 H7B 2 0.259861 0.336333 0.718586 11.00000 -1.50000 H7C 2 0.397095 0.354728 0.701831 11.00000 -1.50000 AFIX 0 C8 1 0.868217 0.874696 0.680276 11.00000 0.02615 0.02336 = 0.01916 0.00988 0.00566 0.00711 AFIX 43 H8 2 0.837428 0.927817 0.660671 11.00000 -1.20000 AFIX 0 C9 1 0.965899 0.834358 0.657417 11.00000 0.02604 0.02783 = 0.02119 0.01117 0.00884 0.00670 AFIX 43 H9 2 1.001515 0.859515 0.622795 11.00000 -1.20000 AFIX 0 C10 1 1.014396 0.754539 0.685497 11.00000 0.02132 0.02444 = 0.02037 0.00474 0.00351 0.00577 C11 1 0.953457 0.718736 0.735403 11.00000 0.02292 0.02438 = 0.02059 0.00862 0.00320 0.00847 AFIX 43 H11 2 0.980367 0.663732 0.754835 11.00000 -1.20000 AFIX 0 C12 1 0.856441 0.763101 0.755492 11.00000 0.02246 0.02063 = 0.01727 0.00766 0.00313 0.00530 AFIX 43 H12 2 0.817206 0.737639 0.788990 11.00000 -1.20000 AFIX 0 C13 1 1.173673 0.752441 0.614082 11.00000 0.04090 0.05477 = 0.04683 0.02140 0.02736 0.02300 AFIX 137 H13A 2 1.248445 0.722131 0.610294 11.00000 -1.50000 H13B 2 1.195982 0.836682 0.627384 11.00000 -1.50000 H13C 2 1.118387 0.724173 0.570239 11.00000 -1.50000 AFIX 0 C14 1 1.162579 0.635228 0.696066 11.00000 0.04730 0.06640 = 0.06068 0.03574 0.02789 0.03982 AFIX 137 H14A 2 1.097358 0.567983 0.692489 11.00000 -1.50000 H14B 2 1.196194 0.674260 0.743955 11.00000 -1.50000 H14C 2 1.228425 0.610415 0.672510 11.00000 -1.50000 AFIX 0 C15 1 0.537521 0.917976 0.672310 11.00000 0.02154 0.02238 = 0.02541 0.00860 -0.00089 0.00090 AFIX 43 H15 2 0.489920 0.845533 0.671843 11.00000 -1.20000 AFIX 0 C16 1 0.491749 0.975343 0.630797 11.00000 0.02275 0.02640 = 0.02887 0.01119 -0.00398 -0.00008 AFIX 43 H16 2 0.413235 0.943121 0.602951 11.00000 -1.20000 AFIX 0 C17 1 0.560223 1.082779 0.628746 11.00000 0.02927 0.02349 = 0.02349 0.00918 0.00132 0.00644 C18 1 0.673511 1.126757 0.674486 11.00000 0.02807 0.01831 = 0.02778 0.00899 0.00114 0.00140 AFIX 43 H18 2 0.722412 1.199526 0.676513 11.00000 -1.20000 AFIX 0 C19 1 0.712582 1.065957 0.715285 11.00000 0.02230 0.01883 = 0.02422 0.00554 0.00019 0.00202 AFIX 43 H19 2 0.788119 1.098587 0.745934 11.00000 -1.20000 AFIX 0 C20 1 0.397641 1.098409 0.545283 11.00000 0.04764 0.04307 = 0.04940 0.02252 -0.01669 0.00652 AFIX 137 H20A 2 0.382673 1.153567 0.520413 11.00000 -1.50000 H20B 2 0.335372 1.091070 0.574554 11.00000 -1.50000 H20C 2 0.392627 1.023346 0.513025 11.00000 -1.50000 AFIX 0 C21 1 0.597063 1.244594 0.581170 11.00000 0.06551 0.03714 = 0.04730 0.02787 -0.01107 -0.00236 AFIX 137 H21A 2 0.679741 1.232463 0.575181 11.00000 -1.50000 H21B 2 0.602910 1.307108 0.622520 11.00000 -1.50000 H21C 2 0.560000 1.264946 0.542030 11.00000 -1.50000 AFIX 0 C22 1 0.678432 1.040697 0.863760 11.00000 0.01990 0.02043 = 0.02286 0.00449 0.00200 0.00670 AFIX 43 H22 2 0.597053 1.030778 0.840799 11.00000 -1.20000 AFIX 0 C23 1 0.711764 1.113148 0.927302 11.00000 0.02353 0.01912 = 0.02089 0.00433 0.00394 0.00516 AFIX 43 H23 2 0.653791 1.151969 0.947897 11.00000 -1.20000 AFIX 0 C24 1 0.832815 1.131641 0.963487 11.00000 0.02603 0.01557 = 0.01893 0.00696 0.00160 0.00114 C25 1 0.915596 1.075122 0.927193 11.00000 0.01965 0.02146 = 0.02147 0.00523 -0.00073 0.00270 AFIX 43 H25 2 0.999313 1.088167 0.947558 11.00000 -1.20000 AFIX 0 C26 1 0.875581 1.002903 0.863819 11.00000 0.01855 0.01960 = 0.02221 0.00722 0.00331 0.00439 AFIX 43 H26 2 0.932745 0.965818 0.841147 11.00000 -1.20000 AFIX 0 C27 1 0.777106 1.249625 1.064005 11.00000 0.04916 0.03350 = 0.02563 -0.00230 0.00473 0.01464 AFIX 137 H27A 2 0.746891 1.302356 1.041374 11.00000 -1.50000 H27B 2 0.816761 1.292146 1.110593 11.00000 -1.50000 H27C 2 0.707727 1.188807 1.064720 11.00000 -1.50000 AFIX 0 C28 1 0.989967 1.215041 1.064801 11.00000 0.04302 0.03539 = 0.02716 -0.00348 -0.01204 0.00980 AFIX 137 H28A 2 1.051573 1.236014 1.037443 11.00000 -1.50000 H28B 2 0.999716 1.143680 1.075117 11.00000 -1.50000 H28C 2 1.001489 1.276781 1.107174 11.00000 -1.50000 AFIX 0 B1 3 0.706011 0.893121 0.760220 11.00000 0.01980 0.01861 = 0.01771 0.00613 0.00323 0.00468 RESI 2 S1 7 0.968067 0.400547 0.811414 11.00000 0.02369 0.03147 = 0.02656 0.00695 0.00418 0.01003 S2 7 0.729235 0.442357 0.802733 11.00000 0.02246 0.02544 = 0.04040 0.01148 0.00018 0.00615 F1 6 0.967385 0.518058 0.935927 11.00000 0.04671 0.03531 = 0.02678 0.00842 0.00565 0.01484 F2 6 1.128828 0.450152 0.922147 11.00000 0.02345 0.06064 = 0.03982 0.02480 -0.00019 0.00580 F3 6 0.957525 0.337857 0.922793 11.00000 0.04337 0.03687 = 0.05079 0.02943 0.01265 0.00517 F4 6 0.723389 0.413791 0.924312 11.00000 0.03918 0.09532 = 0.06107 0.04731 0.01939 0.02148 F5 6 0.563348 0.455988 0.880397 11.00000 0.04498 0.10683 = 0.11409 0.07002 0.04307 0.04728 F6 6 0.595301 0.286218 0.845177 11.00000 0.05495 0.05980 = 0.12932 0.05244 0.01117 -0.01197 O1 5 1.019077 0.304230 0.784207 11.00000 0.04663 0.05329 = 0.04480 0.00039 0.00731 0.03055 O2 5 1.018566 0.508757 0.800797 11.00000 0.02855 0.04968 = 0.03699 0.02648 0.00742 0.00660 O3 5 0.780027 0.562637 0.831659 11.00000 0.03636 0.02508 = 0.04319 0.01303 0.00822 0.00941 O4 5 0.636155 0.405854 0.743664 11.00000 0.03428 0.04735 = 0.05695 0.01245 -0.01372 0.01053 N1 4 0.823769 0.361050 0.794480 11.00000 0.02586 0.02274 = 0.04144 0.00265 -0.00467 0.00611 C1 1 1.006887 0.427814 0.903311 11.00000 0.02245 0.02874 = 0.03185 0.01461 0.00555 0.00561 C2 1 0.649156 0.396492 0.866974 11.00000 0.02463 0.04944 = 0.07528 0.03641 0.01127 0.01170 RESI 3 PART 1 21 SAME_2 S1 > C2 S1 7 0.350333 0.123812 0.964056 21.00000 0.04211 0.04010 = 0.02982 0.01129 0.01212 0.01533 S2 7 0.291603 -0.004931 0.825636 21.00000 0.03092 0.02600 = 0.03517 0.00424 0.00157 0.00803 F1 6 0.196523 0.238095 0.923144 21.00000 0.06067 0.06212 = 0.07268 0.02091 0.01336 0.04139 F2 6 0.383200 0.330892 0.945628 21.00000 0.09956 0.03508 = 0.07939 0.02451 0.04454 -0.00053 F3 6 0.284859 0.307259 1.026011 21.00000 0.08667 0.05146 = 0.05715 0.00108 0.04249 0.02282 F4 6 0.230026 0.172014 0.793201 21.00000 0.11695 0.05653 = 0.05901 0.02526 0.01635 0.05518 F5 6 0.396092 0.133497 0.760035 21.00000 0.07138 0.06620 = 0.04385 0.01987 0.00779 -0.01609 F6 6 0.225045 0.024945 0.708591 21.00000 0.06459 0.07000 = 0.03290 0.01002 -0.00957 0.01813 O1 5 0.245832 0.056752 0.977638 21.00000 0.08104 0.04412 = 0.05269 0.02714 0.03114 0.00201 O2 5 0.461682 0.162015 1.010188 21.00000 0.05815 0.07835 = 0.02826 -0.00092 -0.00696 0.03458 O3 5 0.167131 -0.041253 0.832323 21.00000 0.03120 0.05307 = 0.05852 0.01668 0.00061 -0.00551 O4 5 0.351454 -0.088534 0.790265 21.00000 0.04991 0.03290 = 0.04949 0.00138 0.00046 0.01927 N1 4 0.382703 0.075173 0.891860 21.00000 0.02236 0.03866 = 0.02679 0.00429 0.00592 0.00712 C1 1 0.302299 0.258610 0.964082 21.00000 0.04812 0.02858 = 0.04512 0.00968 0.02652 0.01004 C2 1 0.286425 0.089405 0.769392 21.00000 0.05495 0.03890 = 0.02948 0.00571 0.00046 0.01579 PART 2 -21 SAME_2 S1 > C2 S1B 7 0.342084 0.114212 0.962986 -21.00000 0.02524 0.03045 = 0.02502 0.01011 0.00596 0.01109 S2B 7 0.300624 -0.011506 0.825977 -21.00000 0.02385 0.02869 = 0.02723 0.01034 0.00171 0.00373 F1B 6 0.297582 0.289579 0.925746 -21.00000 0.13953 0.04477 = 0.05816 0.02330 0.00928 0.04664 F2B 6 0.478670 0.316739 0.981102 -21.00000 0.08460 0.04019 = 0.07896 0.00853 0.02743 -0.01549 F3B 6 0.325920 0.315715 1.032742 -21.00000 0.09374 0.04937 = 0.04724 0.00171 0.02213 0.03143 F4B 6 0.155946 0.123627 0.809337 -21.00000 0.06381 0.07697 = 0.10788 0.03673 -0.00221 0.04324 F5B 6 0.332443 0.171271 0.784137 -21.00000 0.09307 0.04989 = 0.05874 0.03763 -0.02715 -0.02702 F6B 6 0.198123 0.027603 0.717949 -21.00000 0.07821 0.05483 = 0.04751 0.01291 -0.03576 0.00071 O1B 5 0.215235 0.072894 0.966836 -21.00000 0.03288 0.05669 = 0.05321 0.01506 0.02791 0.00358 O2B 5 0.433677 0.108269 1.017072 -21.00000 0.06015 0.05295 = 0.02745 0.01342 0.00372 0.03089 O3B 5 0.191299 -0.084429 0.834010 -21.00000 0.04478 0.04085 = 0.04128 0.01583 0.00071 -0.01196 O4B 5 0.382545 -0.062566 0.784779 -21.00000 0.03524 0.05791 = 0.02844 -0.00068 0.00392 0.01914 N1B 4 0.382703 0.075173 0.891860 -21.00000 0.02236 0.03866 = 0.02679 0.00429 0.00592 0.00712 C1B 1 0.362172 0.267663 0.975913 -21.00000 0.05739 0.03846 = 0.03896 0.00854 0.01461 0.01401 C2B 1 0.246046 0.083401 0.781708 -21.00000 0.04311 0.04075 = 0.04344 0.01719 -0.01145 0.00194 RESI 4 PART -1 10.5 SAME_2 S1 > C2 S1 7 0.620839 0.598455 0.515396 10.50000 0.04348 0.02968 = 0.01833 0.00599 -0.00048 -0.00101 S2 7 0.413771 0.422092 0.504486 10.50000 0.04775 0.02512 = 0.02215 0.00249 0.00299 -0.00054 F1 6 0.762704 0.548969 0.607564 10.50000 0.07057 0.06493 = 0.03852 0.01517 -0.00811 0.02164 F2 6 0.851474 0.586448 0.526876 10.50000 0.04731 0.06747 = 0.08422 0.01276 0.02242 0.00581 F3 6 0.724810 0.423144 0.508765 10.50000 0.06425 0.03346 = 0.07440 0.00568 0.01907 0.01504 F4 6 0.255111 0.552249 0.504357 10.50000 0.06851 0.09980 = 0.11768 -0.05277 -0.02251 0.04686 F5 6 0.189895 0.382276 0.440757 10.50000 0.05796 0.07365 = 0.07933 0.01692 -0.02421 -0.02584 F6 6 0.317768 0.503572 0.410151 10.50000 0.07373 0.05552 = 0.07946 0.03829 -0.01034 0.01004 O1 5 0.656371 0.715833 0.555865 10.50000 0.05117 0.02765 = 0.03077 0.00465 -0.00296 0.00132 O2 5 0.610210 0.573404 0.443606 10.50000 0.07051 0.05265 = 0.01592 0.01151 0.00387 -0.00983 O3 5 0.361426 0.375765 0.553811 10.50000 0.07894 0.04586 = 0.03001 0.00782 0.01227 -0.01213 O4 5 0.451411 0.346286 0.449756 10.50000 0.06759 0.02690 = 0.02536 0.00096 0.00662 0.00947 N1 4 0.508940 0.538287 0.543460 10.50000 0.04389 0.03335 = 0.02044 0.00016 0.00219 -0.00143 C1 1 0.746520 0.535787 0.541374 10.50000 0.04813 0.03280 = 0.04012 0.00414 0.00743 0.00899 C2 1 0.288624 0.468939 0.463311 10.50000 0.04597 0.04152 = 0.05034 -0.00735 -0.00116 -0.00578 PART 0 RESI 5 PART -1 10.5 SAME_2 S1 > C2 S1 7 1.096708 0.910568 0.469698 10.50000 0.04063 0.03696 = 0.02347 0.01204 0.00464 -0.00490 S2 7 0.936069 1.040046 0.528786 10.50000 0.03203 0.04618 = 0.02677 0.01811 0.00056 -0.00109 F1 6 0.950153 0.709118 0.445190 10.50000 0.10755 0.04826 = 0.08769 0.00016 0.02587 -0.03508 F2 6 1.044523 0.732791 0.364433 10.50000 0.13508 0.08021 = 0.04339 -0.01372 0.01954 0.00612 F3 6 0.891935 0.813122 0.384643 10.50000 0.08910 0.09370 = 0.08043 -0.01682 -0.04915 -0.00658 F4 6 1.079702 1.167368 0.640869 10.50000 0.09417 0.06928 = 0.05501 -0.00827 -0.02578 0.01113 F5 6 0.974018 1.258684 0.590094 10.50000 0.08118 0.04906 = 0.12309 0.01370 0.01238 0.02507 F6 6 1.130260 1.207188 0.550642 10.50000 0.05190 0.04819 = 0.13126 0.01684 0.02114 -0.01155 O1 5 1.192931 0.864078 0.495834 10.50000 0.05082 0.04193 = 0.04428 0.01714 0.00867 0.00648 O2 5 1.125708 0.987932 0.431017 10.50000 0.06700 0.05924 = 0.05388 0.03939 0.03863 0.02378 O3 5 0.844374 1.020501 0.570730 10.50000 0.03420 0.06559 = 0.03023 0.02094 0.01226 0.00754 O4 5 0.897929 1.059292 0.465247 10.50000 0.04291 0.07315 = 0.03609 0.03406 0.00619 0.00898 N1 4 1.022629 0.952253 0.528164 10.50000 0.04160 0.03937 = 0.01977 0.01405 0.00448 0.00223 C1 1 0.989377 0.783921 0.413213 10.50000 0.07132 0.05534 = 0.05009 -0.00230 0.00259 -0.00686 C2 1 1.036543 1.176570 0.580756 10.50000 0.05153 0.04466 = 0.06140 0.01350 0.00095 0.00578 PART 0 RESI 0 HKLF 4 REM JD_08_16_23_A_0m_a.res in P-1 REM wR2 = 0.1218, GooF = S = 1.036, Restrained GooF = 1.040 for all data REM R1 = 0.0443 for 11708 Fo > 4sig(Fo) and 0.1068 for all 19242 data REM 1009 parameters refined using 1002 restraints END WGHT 0.0542 0.1840 REM Highest difference peak 0.450, deepest hole -0.448, 1-sigma level 0.063 Q1 1 0.5193 1.0278 0.6290 11.00000 0.05 0.45 Q2 1 0.9175 0.8471 0.6729 11.00000 0.05 0.41 Q3 1 0.9024 0.7356 0.7432 11.00000 0.05 0.40 Q4 1 0.8803 1.1102 0.9478 11.00000 0.05 0.40 Q5 1 0.7600 0.8675 0.7451 11.00000 0.05 0.37 Q6 1 0.5226 0.6473 0.7102 11.00000 0.05 0.37 Q7 1 0.8811 1.0185 0.9028 11.00000 0.05 0.35 Q8 1 1.1219 0.6897 0.6788 11.00000 0.05 0.34 Q9 1 0.9927 0.7972 0.6726 11.00000 0.05 0.33 Q10 1 0.4037 0.5404 0.7669 11.00000 0.05 0.33 Q11 1 0.5321 0.3896 0.8529 11.00000 0.05 0.33 Q12 1 1.0624 0.7359 0.6714 11.00000 0.05 0.33 Q13 1 1.1227 0.3944 0.8909 11.00000 0.05 0.31 Q14 1 0.8217 1.2332 1.0488 11.00000 0.05 0.31 Q15 1 0.7216 1.0079 0.8449 11.00000 0.05 0.31 Q16 1 0.5266 0.7194 0.8206 11.00000 0.05 0.31 Q17 1 0.7364 0.9368 0.7997 11.00000 0.05 0.30 Q18 1 0.4721 0.5915 0.7414 11.00000 0.05 0.30 Q19 1 0.9805 0.4571 0.7886 11.00000 0.05 0.29 Q20 1 0.5256 1.1381 0.6106 11.00000 0.05 0.29 ; _shelx_res_checksum 728 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774.178 28.8467 1 3 -5 0 780.308 25.8545 4 -3 5 0 782.729 25.7912 3 2 -5 0 5.23839 0.61324 4 2 -5 0 5.62709 2.18897 1 2 -5 0 3.73494 0.60146 3 -2 5 0 2.39554 2.09009 1 -2 5 0 4.05218 0.62099 3 1 -5 0 0.21081 0.43627 4 1 -5 0 -1.0683 1.75202 1 1 -5 0 0.92421 2.15345 1 1 -5 0 0.49340 0.56333 3 -1 5 0 0.50728 0.54507 3 -1 5 0 -1.6625 1.70266 1 0 -5 0 13.5887 1.13732 3 0 -5 0 11.6877 0.78894 4 0 -5 0 14.1534 3.39726 1 0 5 0 11.8671 1.10382 3 0 5 0 11.3079 3.07293 1 -1 -5 0 351.301 12.0635 4 -1 -5 0 365.079 12.2033 3 -1 -5 0 367.720 17.0434 1 1 5 0 379.476 16.9850 1 1 5 0 361.678 12.2012 3 -2 -5 0 439.999 19.9970 1 -2 -5 0 443.381 14.7334 3 2 5 0 439.425 14.7291 3 2 5 0 437.108 19.7058 1 -3 -5 0 0.38705 2.57514 1 -3 -5 0 -1.1231 0.58917 3 3 5 0 0.18520 0.60005 3 -4 -5 0 199.700 12.4396 1 -4 -5 0 195.802 7.14148 3 4 5 0 218.129 7.17441 3 -5 -5 0 90.0893 8.48510 1 -5 -5 0 92.5485 3.59310 3 5 5 0 93.8298 3.61406 3 -6 -5 0 13.6447 1.20642 3 -6 -5 0 6.80302 4.07831 1 6 5 0 12.9477 1.18123 3 -7 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1.93524 3 -10 6 0 35.5902 1.97748 3 9 -6 0 30.8279 2.14322 4 -9 6 0 29.3306 1.73320 3 -9 6 0 28.7691 1.77488 3 8 -6 0 124.104 4.72062 4 -8 6 0 115.982 4.42210 3 7 -6 0 321.759 11.2588 4 -7 6 0 329.993 11.0559 3 6 -6 0 42.4092 2.18625 4 6 -6 0 41.6187 4.00561 1 6 -6 0 42.5482 4.07017 1 -6 6 0 46.7884 2.00408 3 5 -6 0 6.75200 0.87799 4 5 -6 0 6.14390 2.33116 1 5 -6 0 3.80707 2.18276 1 -5 6 0 3.27691 0.64486 3 4 -6 0 127.653 4.60227 3 4 -6 0 128.721 4.68630 4 4 -6 0 145.533 7.84646 1 4 -6 0 126.707 7.96427 1 -4 6 0 122.592 4.58059 3 3 -6 0 352.092 15.1004 1 3 -6 0 332.593 11.2265 4 3 -6 0 343.354 11.1889 3 3 -6 0 285.037 14.7668 1 -3 6 0 337.844 11.1775 3 2 -6 0 8.79752 2.86981 1 2 -6 0 14.2712 1.03545 4 2 -6 0 17.2116 3.68953 1 2 -6 0 14.3597 1.00122 3 -2 6 0 15.5189 1.19688 3 1 -6 0 0.40569 2.22815 1 1 -6 0 1.37910 0.65547 3 1 -6 0 -0.0106 2.67762 1 1 -6 0 1.53812 0.54552 4 -1 6 0 3.18880 2.59407 1 -1 6 0 2.13862 0.67428 3 0 -6 0 501.634 17.1510 4 0 -6 0 563.348 23.3176 1 0 -6 0 505.744 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13.1542 1 13 6 0 0.49396 1.18066 3 14 6 0 2.52129 1.20391 3 -16 7 0 8.41277 1.15388 3 -15 7 0 1.69250 0.89170 3 14 -7 0 43.2086 3.08115 4 -14 7 0 41.0562 2.25183 3 -14 7 0 46.0253 2.39202 3 13 -7 0 12.7609 1.83776 4 -13 7 0 15.7929 1.34789 3 -13 7 0 15.7813 1.28626 3 12 -7 0 14.8883 1.79160 4 -12 7 0 15.7826 1.33762 3 -12 7 0 13.9111 1.24835 3 11 -7 0 2.88112 1.30404 4 -11 7 0 3.49490 0.89080 3 -11 7 0 2.34890 0.81274 3 10 -7 0 38.0446 2.46846 4 -10 7 0 38.7076 2.06981 3 -10 7 0 37.5412 1.99171 3 9 -7 0 14.2138 1.55491 4 -9 7 0 17.7072 1.49989 3 8 -7 0 8.67932 1.24579 4 -8 7 0 7.64483 0.96816 3 7 -7 0 127.494 4.95196 4 7 -7 0 125.635 6.68180 1 7 -7 0 128.356 6.70470 1 -7 7 0 130.131 4.71529 3 6 -7 0 154.937 5.52179 4 6 -7 0 145.911 8.31746 1 6 -7 0 147.024 8.56637 1 -6 7 0 140.900 5.28338 3 5 -7 0 5.79992 2.63980 1 5 -7 0 3.29559 0.69342 3 5 -7 0 5.77929 0.96023 4 5 -7 0 4.94038 2.69504 1 -5 7 0 3.77309 0.72366 3 4 -7 0 188.791 10.1315 1 4 -7 0 164.432 5.95142 3 4 -7 0 161.990 6.03089 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6.30209 3 -6 -7 0 68.1597 3.10327 3 -6 -7 0 63.0187 9.24831 1 6 7 0 65.5672 3.05131 3 -7 -7 0 6.61529 5.53227 1 -7 -7 0 1.71225 0.97617 3 7 7 0 2.86076 1.09588 3 -8 -7 0 11.0062 1.35383 3 -8 -7 0 12.9486 6.66277 1 8 7 0 7.86187 1.19217 3 -9 -7 0 26.9863 8.91783 1 -9 -7 0 23.6252 7.78636 1 9 7 0 34.5530 2.32595 3 -10 -7 0 22.2191 8.93854 1 -10 -7 0 10.8208 9.90782 1 10 7 0 14.9815 1.51865 3 -11 -7 0 24.5028 12.6506 1 -11 -7 0 33.6479 9.80390 1 11 7 0 25.3874 2.24794 3 -12 -7 0 10.7902 12.4385 1 12 7 0 17.4726 1.67906 3 -13 -7 0 41.6095 25.2262 1 13 7 0 35.1612 2.69000 3 -16 8 0 -0.1409 0.80979 3 -15 8 0 12.4550 1.28217 3 14 -8 0 -2.3037 1.35298 4 -14 8 0 0.81545 0.84813 3 13 -8 0 10.0996 1.79666 4 -13 8 0 10.7232 1.19243 3 -13 8 0 5.96961 0.97755 3 12 -8 0 7.72324 1.66423 4 -12 8 0 6.93040 1.09957 3 -12 8 0 6.82601 0.99600 3 11 -8 0 76.5761 3.73575 4 -11 8 0 69.3578 3.06626 3 -11 8 0 71.5858 3.13357 3 10 -8 0 5.41291 1.39560 4 -10 8 0 5.54089 0.96865 3 9 -8 0 12.6679 1.52807 4 -9 8 0 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-38.381 25.5442 1 0 -9 30 7.15675 0.99095 3 -1 9 -30 -33.338 24.0225 1 1 -9 30 4.69075 0.74260 3 -2 9 -30 40.1233 26.2530 1 -4 -8 30 31.0575 44.7508 1 -3 -8 30 32.0360 25.9655 1 2 8 -30 -6.2290 20.0657 1 -2 -8 30 16.0854 27.9996 1 1 8 -30 -12.916 23.4647 1 -1 -8 30 14.7742 27.9159 1 -1 -8 30 6.48244 1.05618 3 0 8 -30 5.93386 21.9323 1 0 -8 30 7.23674 0.95274 3 0 -8 30 -0.1035 27.7695 1 -1 8 -30 2.62403 21.5639 1 1 -8 30 3.50680 0.67025 3 1 -8 30 16.5437 25.2576 1 -2 8 -30 29.7720 23.6361 1 -3 8 -30 34.7766 30.2928 1 -4 -7 30 44.7689 28.2029 1 3 7 -30 27.2951 21.1547 1 -3 -7 30 65.7352 25.3225 1 2 7 -30 42.0217 23.1955 1 -2 -7 30 18.1689 1.57495 3 -2 -7 30 1.96961 27.4219 1 1 7 -30 50.1779 21.4278 1 -1 -7 30 31.8243 23.1697 1 -1 -7 30 28.2075 1.93388 3 0 7 -30 -5.9511 20.3021 1 0 -7 30 0.76653 0.71785 3 0 -7 30 5.23375 22.6324 1 -1 7 -30 23.0170 22.4034 1 1 -7 30 22.2433 26.2093 1 -2 7 -30 31.0776 23.2422 1 -3 7 -30 5.31513 25.8743 1 4 6 -30 -10.062 33.0372 1 -4 -6 30 -12.043 25.3881 1 -4 -6 30 4.80416 1.30823 3 3 6 -30 -4.6040 21.5529 1 -3 -6 30 8.39562 1.32863 3 -3 -6 30 -17.985 23.2901 1 2 6 -30 1.74165 19.2085 1 -2 -6 30 1.84556 0.93074 3 -2 -6 30 32.2341 25.0947 1 1 6 -30 11.7101 22.7056 1 -1 -6 30 -36.497 20.8309 1 -1 -6 30 0.48249 0.84582 3 0 6 -30 -19.127 22.9666 1 0 -6 30 -4.8060 25.3346 1 -1 6 -30 -16.462 23.8942 1 1 -6 30 6.19373 21.8255 1 1 -6 30 1.53583 0.62878 3 -2 6 -30 9.07358 23.4875 1 -3 6 -30 21.7416 26.0113 1 -5 -5 30 45.6997 38.2178 1 4 5 -30 38.9742 26.0843 1 -4 -5 30 -0.3368 1.03215 3 -4 -5 30 -12.979 21.9907 1 3 5 -30 -21.184 20.4226 1 -3 -5 30 -11.432 21.1067 1 -3 -5 30 1.79057 1.00910 3 2 5 -30 27.9150 21.8545 1 -2 -5 30 23.2480 21.9042 1 1 5 -30 -3.3390 19.2725 1 -1 -5 30 -46.205 23.8681 1 -1 -5 30 0.20258 0.80685 3 0 5 -30 3.92793 21.5797 1 0 -5 30 6.02826 0.89944 3 0 -5 30 18.7410 24.8199 1 -1 5 -30 5.01072 21.9454 1 1 -5 30 -21.269 22.9410 1 1 -5 30 10.5776 0.91588 3 -2 5 -30 4.56371 23.7914 1 -3 5 -30 41.7036 29.5997 1 -7 -4 30 3.80491 1.46719 3 -6 -4 30 17.9548 1.85627 3 -5 -4 30 11.3246 25.4425 1 -5 -4 30 19.7388 1.82705 3 4 4 -30 35.8962 23.9775 1 -4 -4 30 27.1963 24.6465 1 3 4 -30 3.52973 18.9516 1 -3 -4 30 6.17254 24.5412 1 2 4 -30 -20.026 21.1063 1 -2 -4 30 11.7948 21.5606 1 1 4 -30 20.6639 20.1759 1 -1 -4 30 -33.655 21.6707 1 -1 -4 30 1.11854 0.81025 3 0 4 -30 -5.2920 21.1341 1 0 -4 30 0.88825 0.75226 3 0 -4 30 37.5916 23.2022 1 -1 4 -30 -25.772 22.3302 1 1 -4 30 -0.9553 0.59663 3 1 -4 30 -2.5742 22.9313 1 -2 4 -30 -7.1131 23.7410 1 -3 4 -30 -29.500 26.1507 1 -7 -3 30 -1.3728 1.20172 3 -6 -3 30 0.41423 1.26918 3 -5 -3 30 0.77480 1.16493 3 4 3 -30 13.5100 23.2324 1 -4 -3 30 36.4389 23.1419 1 -4 -3 30 19.5660 1.81342 3 3 3 -30 -3.7397 19.5113 1 -3 -3 30 -2.5884 21.2938 1 -3 -3 30 -1.5272 0.89136 3 2 3 -30 13.6210 20.3623 1 -2 -3 30 25.9652 21.3263 1 1 3 -30 15.6943 21.4510 1 -1 -3 30 14.1129 1.31656 3 -1 -3 30 29.3716 25.5592 1 0 3 -30 18.3784 22.8047 1 0 -3 30 -4.5656 25.2040 1 0 -3 30 13.2992 1.19849 3 -1 3 -30 -27.793 23.5781 1 1 -3 30 6.82709 26.6169 1 1 -3 30 4.00221 0.81591 3 -2 3 -30 -50.208 25.3888 1 2 -3 30 1.40038 0.72177 3 -3 3 -30 -5.7384 28.6438 1 -7 -2 30 1.49746 1.18432 3 -6 -2 30 1.00058 1.13356 3 -5 -2 30 10.0664 1.48723 3 -4 -2 30 24.5573 24.3830 1 -4 -2 30 11.0703 1.44770 3 3 2 -30 4.74376 20.6532 1 -3 -2 30 0.57915 0.99875 3 -3 -2 30 9.78477 22.0565 1 2 2 -30 -2.1946 23.8062 1 -2 -2 30 21.5348 1.89967 3 -2 -2 30 29.2809 22.2471 1 1 2 -30 -2.1587 22.6526 1 -1 -2 30 -9.5858 22.8854 1 -1 -2 30 5.91943 1.10395 3 0 2 -30 -48.902 22.4042 1 0 -2 30 -21.125 23.3329 1 0 -2 30 0.40579 0.82794 3 -1 2 -30 23.4805 29.6275 1 1 -2 30 3.73259 0.80765 3 1 -2 30 -5.7693 24.4193 1 -2 2 -30 -17.357 28.2432 1 -7 -1 30 9.06275 1.58007 3 -6 -1 30 4.43401 1.34587 3 -5 -1 30 8.04606 1.45201 3 -4 -1 30 1.61166 1.13097 3 -3 -1 30 3.03654 1.14090 3 -3 -1 30 2.41063 25.4722 1 -2 -1 30 11.6586 23.6935 1 -2 -1 30 31.7800 2.27691 3 1 1 -30 25.1455 27.6596 1 -1 -1 30 8.92866 1.21713 3 -1 -1 30 17.9340 23.6447 1 0 1 -30 -32.589 41.4183 1 0 -1 30 11.1000 27.1414 1 0 -1 30 6.05706 1.03461 3 -1 1 -30 104.782 50.6907 1 1 -1 30 29.8178 30.0547 1 2 -1 30 14.9434 1.49781 3 -6 0 30 0.91299 1.22838 3 -5 0 30 -0.1633 1.11802 3 -4 0 30 5.77140 1.28267 3 -3 0 30 1.63700 1.07632 3 -2 0 30 21.9119 24.5822 1 -1 0 30 25.2268 28.0490 1 0 0 30 28.6964 25.9349 1 0 0 30 31.9029 2.07488 3 1 0 30 1.09621 0.82659 3 -5 1 30 -0.0587 1.15654 3 -4 1 30 -0.8782 1.07591 3 -3 1 30 2.70808 1.19339 3 -2 1 30 1.38336 1.04905 3 -1 1 30 -1.2583 0.94718 3 -1 -9 31 46.3808 31.7974 1 -2 -8 31 67.6905 34.6705 1 -1 -8 31 51.9034 32.6804 1 0 -8 31 -28.309 37.1175 1 -3 -7 31 15.5835 1.57147 3 -2 -7 31 0.59931 0.92118 3 -2 -7 31 -6.0238 30.1149 1 -1 -7 31 -0.3824 0.78242 3 -1 -7 31 -27.810 26.2431 1 0 -7 31 11.3213 27.2277 1 0 -7 31 6.85200 0.91685 3 -1 7 -31 73.5336 44.0840 1 -5 -6 31 0.07171 1.13585 3 -4 -6 31 35.9365 2.51040 3 -3 -6 31 71.8994 33.2150 1 -2 -6 31 -41.223 29.2498 1 -2 -6 31 -0.5414 0.85985 3 -1 -6 31 18.6300 26.3252 1 0 6 -31 17.4489 31.4572 1 0 -6 31 -14.813 25.3350 1 0 -6 31 -0.1959 0.69206 3 -1 6 -31 -5.8427 26.5390 1 1 -6 31 -0.2687 0.80109 3 -2 6 -31 18.3119 30.2067 1 -5 -5 31 33.9930 2.59887 3 -4 -5 31 2.34400 1.17109 3 -3 -5 31 25.6781 28.4749 1 -2 -5 31 0.18044 0.89947 3 -2 -5 31 -7.1880 27.9890 1 -1 -5 31 24.9818 28.8168 1 -1 -5 31 12.7422 1.22821 3 0 5 -31 -0.3412 33.9117 1 0 -5 31 1.69644 0.78489 3 0 -5 31 -11.259 25.8273 1 -1 5 -31 -54.041 27.9447 1 1 -5 31 1.20566 0.74022 3 -2 5 -31 -29.302 53.7054 1 -5 -4 31 5.42902 1.38535 3 -4 -4 31 4.80988 1.18610 3 -3 -4 31 74.2512 37.4691 1 -2 -4 31 -48.102 24.6012 1 -2 -4 31 1.73462 0.96443 3 -1 -4 31 38.9936 28.9806 1 0 -4 31 -7.2753 29.8251 1 1 -4 31 28.7250 1.73520 3 -5 -3 31 13.3170 1.56813 3 -4 -3 31 11.3507 1.53515 3 -3 -3 31 10.8501 1.36901 3 -2 -3 31 60.2332 29.8602 1 -1 -3 31 5.38071 26.2085 1 -1 -3 31 3.70820 1.00205 3 0 -3 31 -31.638 26.7673 1 0 -3 31 2.31271 0.86108 3 1 -3 31 7.10116 0.95820 3 -5 -2 31 -0.7319 1.14177 3 -4 -2 31 -0.1240 1.06636 3 -3 -2 31 29.8878 2.25448 3 -2 -2 31 20.4863 41.0448 1 -1 -2 31 -0.5393 0.86533 3 -1 -2 31 -4.1667 30.1694 1 0 -2 31 3.30111 0.92491 3 0 -2 31 5.44099 31.8231 1 -4 -1 31 12.5308 1.55937 3 -3 -1 31 4.78503 1.20891 3 -2 -1 31 2.09707 1.07654 3 -1 -1 31 -0.6826 0.92471 3 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7465 _exptl_absorpt_correction_T_min 0.6552 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71090 11.185 12.345 20.725 104.973 96.397 100.623 ) ; _shelx_hkl_checksum 76135 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 N1_1 N 0.60944(10) 0.78816(9) 0.76538(6) 0.0182(2) Uani 1 1 d . . . . . N2_1 N 0.36637(10) 0.49175(10) 0.76982(7) 0.0239(2) Uani 1 1 d . . . . . N3_1 N 0.81254(10) 0.84273(9) 0.72977(6) 0.0182(2) Uani 1 1 d . . . . . N4_1 N 1.11153(12) 0.71428(12) 0.66512(7) 0.0295(3) Uani 1 1 d . . . . . N5_1 N 0.64828(10) 0.95939(9) 0.71449(6) 0.0188(2) Uani 1 1 d . . . . . N6_1 N 0.52026(13) 1.13902(11) 0.58681(8) 0.0346(3) Uani 1 1 d . . . . . N7_1 N 0.75674(9) 0.98071(9) 0.83081(6) 0.0182(2) Uani 1 1 d . . . . . N8_1 N 0.86670(11) 1.19816(10) 1.02713(7) 0.0252(2) Uani 1 1 d . . . . . C1_1 C 0.56400(12) 0.77951(11) 0.82266(7) 0.0205(3) Uani 1 1 d . . . . . H1_1 H 0.588925 0.843223 0.862203 0.025 Uiso 1 1 calc R U . . . C2_1 C 0.48487(12) 0.68429(12) 0.82597(8) 0.0223(3) Uani 1 1 d . . . . . H2_1 H 0.455712 0.683171 0.867203 0.027 Uiso 1 1 calc R U . . . C3_1 C 0.44511(11) 0.58618(11) 0.76842(8) 0.0195(3) Uani 1 1 d . . . . . C4_1 C 0.49465(12) 0.59563(11) 0.70936(8) 0.0213(3) Uani 1 1 d . . . . . H4_1 H 0.472842 0.532738 0.669307 0.026 Uiso 1 1 calc R U . . . C5_1 C 0.57271(12) 0.69368(11) 0.70979(7) 0.0205(3) Uani 1 1 d . . . . . H5_1 H 0.603767 0.697219 0.669345 0.025 Uiso 1 1 calc R U . . . C6_1 C 0.31297(13) 0.48566(14) 0.83040(10) 0.0310(3) Uani 1 1 d . . . . . H6A_1 H 0.252028 0.533693 0.836004 0.047 Uiso 1 1 calc R U . . . H6B_1 H 0.378358 0.513415 0.870239 0.047 Uiso 1 1 calc R U . . . H6C_1 H 0.272719 0.405793 0.825585 0.047 Uiso 1 1 calc R U . . . C7_1 C 0.32745(15) 0.39127(13) 0.71037(10) 0.0345(4) Uani 1 1 d . . . . . H7A_1 H 0.299310 0.415365 0.670840 0.052 Uiso 1 1 calc R U . . . H7B_1 H 0.259861 0.336333 0.718586 0.052 Uiso 1 1 calc R U . . . H7C_1 H 0.397095 0.354728 0.701831 0.052 Uiso 1 1 calc R U . . . C8_1 C 0.86822(12) 0.87470(12) 0.68028(8) 0.0218(3) Uani 1 1 d . . . . . H8_1 H 0.837428 0.927817 0.660671 0.026 Uiso 1 1 calc R U . . . C9_1 C 0.96590(13) 0.83436(12) 0.65742(8) 0.0237(3) Uani 1 1 d . . . . . H9_1 H 1.001515 0.859515 0.622795 0.028 Uiso 1 1 calc R U . . . C10_1 C 1.01440(12) 0.75454(12) 0.68550(8) 0.0223(3) Uani 1 1 d . . . . . C11_1 C 0.95346(12) 0.71874(12) 0.73540(8) 0.0218(3) Uani 1 1 d . . . . . H11_1 H 0.980367 0.663732 0.754835 0.026 Uiso 1 1 calc R U . . . C12_1 C 0.85644(12) 0.76310(11) 0.75549(7) 0.0196(2) Uani 1 1 d . . . . . H12_1 H 0.817206 0.737639 0.788990 0.024 Uiso 1 1 calc R U . . . C13_1 C 1.17367(17) 0.75244(17) 0.61408(11) 0.0429(4) Uani 1 1 d . . . . . H13A_1 H 1.248445 0.722131 0.610294 0.064 Uiso 1 1 calc R U . . . H13B_1 H 1.195982 0.836682 0.627384 0.064 Uiso 1 1 calc R U . . . H13C_1 H 1.118387 0.724173 0.570239 0.064 Uiso 1 1 calc R U . . . C14_1 C 1.16258(18) 0.63523(19) 0.69607(12) 0.0496(5) Uani 1 1 d . . . . . H14A_1 H 1.097358 0.567983 0.692489 0.074 Uiso 1 1 calc R U . . . H14B_1 H 1.196194 0.674260 0.743955 0.074 Uiso 1 1 calc R U . . . H14C_1 H 1.228425 0.610415 0.672510 0.074 Uiso 1 1 calc R U . . . C15_1 C 0.53752(12) 0.91798(12) 0.67231(8) 0.0237(3) Uani 1 1 d . . . . . H15_1 H 0.489920 0.845533 0.671843 0.028 Uiso 1 1 calc R U . . . C16_1 C 0.49175(13) 0.97534(12) 0.63080(9) 0.0268(3) Uani 1 1 d . . . . . H16_1 H 0.413235 0.943121 0.602951 0.032 Uiso 1 1 calc R U . . . C17_1 C 0.56022(13) 1.08278(12) 0.62875(8) 0.0251(3) Uani 1 1 d . . . . . C18_1 C 0.67351(13) 1.12676(12) 0.67449(8) 0.0250(3) Uani 1 1 d . . . . . H18_1 H 0.722412 1.199526 0.676513 0.030 Uiso 1 1 calc R U . . . C19_1 C 0.71258(12) 1.06596(11) 0.71529(8) 0.0225(3) Uani 1 1 d . . . . . H19_1 H 0.788119 1.098587 0.745934 0.027 Uiso 1 1 calc R U . . . C20_1 C 0.39764(18) 1.09841(17) 0.54528(12) 0.0474(5) Uani 1 1 d . . . . . H20A_1 H 0.382673 1.153567 0.520413 0.071 Uiso 1 1 calc R U . . . H20B_1 H 0.335372 1.091070 0.574554 0.071 Uiso 1 1 calc R U . . . H20C_1 H 0.392627 1.023346 0.513025 0.071 Uiso 1 1 calc R U . . . C21_1 C 0.5971(2) 1.24459(16) 0.58117(12) 0.0504(5) Uani 1 1 d . . . . . H21A_1 H 0.679741 1.232463 0.575181 0.076 Uiso 1 1 calc R U . . . H21B_1 H 0.602910 1.307108 0.622520 0.076 Uiso 1 1 calc R U . . . H21C_1 H 0.560000 1.264946 0.542030 0.076 Uiso 1 1 calc R U . . . C22_1 C 0.67843(12) 1.04070(11) 0.86376(8) 0.0212(3) Uani 1 1 d . . . . . H22_1 H 0.597053 1.030778 0.840799 0.025 Uiso 1 1 calc R U . . . C23_1 C 0.71176(12) 1.11315(11) 0.92730(8) 0.0214(3) Uani 1 1 d . . . . . H23_1 H 0.653791 1.151969 0.947897 0.026 Uiso 1 1 calc R U . . . C24_1 C 0.83281(12) 1.13164(11) 0.96349(7) 0.0204(3) Uani 1 1 d . . . . . C25_1 C 0.91560(12) 1.07512(11) 0.92719(8) 0.0216(3) Uani 1 1 d . . . . . H25_1 H 0.999313 1.088167 0.947558 0.026 Uiso 1 1 calc R U . . . C26_1 C 0.87558(11) 1.00290(11) 0.86382(8) 0.0199(3) Uani 1 1 d . . . . . H26_1 H 0.932745 0.965818 0.841147 0.024 Uiso 1 1 calc R U . . . C27_1 C 0.77711(17) 1.24963(15) 1.06400(9) 0.0375(4) Uani 1 1 d . . . . . H27A_1 H 0.746891 1.302356 1.041374 0.056 Uiso 1 1 calc R U . . . H27B_1 H 0.816761 1.292146 1.110593 0.056 Uiso 1 1 calc R U . . . H27C_1 H 0.707727 1.188807 1.064720 0.056 Uiso 1 1 calc R U . . . C28_1 C 0.98997(16) 1.21504(15) 1.06480(9) 0.0389(4) Uani 1 1 d . . . . . H28A_1 H 1.051573 1.236014 1.037443 0.058 Uiso 1 1 calc R U . . . H28B_1 H 0.999716 1.143680 1.075117 0.058 Uiso 1 1 calc R U . . . H28C_1 H 1.001489 1.276781 1.107174 0.058 Uiso 1 1 calc R U . . . B1_1 B 0.70601(13) 0.89312(12) 0.76022(8) 0.0185(3) Uani 1 1 d . . . . . S1_2 S 0.96807(3) 0.40055(3) 0.81141(2) 0.02697(8) Uani 1 1 d D . . . . S2_2 S 0.72924(3) 0.44236(3) 0.80273(2) 0.02933(9) Uani 1 1 d D . . . . F1_2 F 0.96738(9) 0.51806(8) 0.93593(5) 0.0356(2) Uani 1 1 d D . . . . F2_2 F 1.12883(8) 0.45015(9) 0.92215(6) 0.0402(2) Uani 1 1 d D . . . . F3_2 F 0.95753(9) 0.33786(8) 0.92279(6) 0.0405(2) Uani 1 1 d D . . . . F4_2 F 0.72339(10) 0.41379(12) 0.92431(7) 0.0586(3) Uani 1 1 d D . . . . F5_2 F 0.56335(11) 0.45599(14) 0.88040(9) 0.0748(5) Uani 1 1 d D . . . . F6_2 F 0.59530(12) 0.28622(12) 0.84518(10) 0.0801(5) Uani 1 1 d D . . . . O1_2 O 1.01908(12) 0.30423(12) 0.78421(8) 0.0483(4) Uani 1 1 d D . . . . O2_2 O 1.01857(10) 0.50876(11) 0.80080(7) 0.0358(3) Uani 1 1 d D . . . . O3_2 O 0.78003(10) 0.56264(9) 0.83166(7) 0.0338(3) Uani 1 1 d D . . . . O4_2 O 0.63615(11) 0.40585(11) 0.74366(8) 0.0482(4) Uani 1 1 d D . . . . N1_2 N 0.82377(11) 0.36105(10) 0.79448(8) 0.0320(3) Uani 1 1 d D . . . . C1_2 C 1.00689(13) 0.42781(13) 0.90331(9) 0.0265(3) Uani 1 1 d D . . . . C2_2 C 0.64916(15) 0.39649(17) 0.86697(12) 0.0455(5) Uani 1 1 d D . . . . S1_3 S 0.3503(5) 0.1238(5) 0.9641(3) 0.0358(9) Uani 0.534(3) 1 d D U P A 1 S2_3 S 0.2916(6) -0.0049(5) 0.8256(3) 0.0316(8) Uani 0.534(3) 1 d D U P A 1 F1_3 F 0.1965(3) 0.2381(2) 0.92314(15) 0.0609(8) Uani 0.534(3) 1 d D U P A 1 F2_3 F 0.3832(4) 0.3309(2) 0.9456(2) 0.0695(11) Uani 0.534(3) 1 d D U P A 1 F3_3 F 0.2849(6) 0.3073(9) 1.0260(4) 0.0644(18) Uani 0.534(3) 1 d D U P A 1 F4_3 F 0.2300(4) 0.1720(3) 0.79320(15) 0.0709(10) Uani 0.534(3) 1 d D U P A 1 F5_3 F 0.3961(3) 0.1335(3) 0.76004(16) 0.0640(9) Uani 0.534(3) 1 d D U P A 1 F6_3 F 0.2250(8) 0.0249(10) 0.7086(4) 0.0577(15) Uani 0.534(3) 1 d D U P A 1 O1_3 O 0.2458(6) 0.0568(6) 0.9776(5) 0.0567(15) Uani 0.534(3) 1 d D U P A 1 O2_3 O 0.4617(4) 0.1620(4) 1.01019(19) 0.0565(10) Uani 0.534(3) 1 d D U P A 1 O3_3 O 0.1671(3) -0.0413(3) 0.8323(3) 0.0500(9) Uani 0.534(3) 1 d D U P A 1 O4_3 O 0.3515(5) -0.0885(5) 0.7903(4) 0.0454(13) Uani 0.534(3) 1 d D U P A 1 N1_3 N 0.38270(11) 0.07517(12) 0.89186(7) 0.0300(3) Uani 0.534(3) 1 d D U P A 1 C1_3 C 0.3023(4) 0.2586(3) 0.9641(3) 0.0390(9) Uani 0.534(3) 1 d D U P A 1 C2_3 C 0.2864(5) 0.0894(5) 0.7694(3) 0.0417(11) Uani 0.534(3) 1 d D U P A 1 S1B_3 S 0.3421(5) 0.1142(5) 0.9630(3) 0.0257(6) Uani 0.466(3) 1 d D U P A 2 S2B_3 S 0.3006(6) -0.0115(6) 0.8260(3) 0.0266(6) Uani 0.466(3) 1 d D U P A 2 F1B_3 F 0.2976(6) 0.2896(3) 0.92575(19) 0.0762(14) Uani 0.466(3) 1 d D U P A 2 F2B_3 F 0.4787(4) 0.3167(2) 0.9811(2) 0.0724(12) Uani 0.466(3) 1 d D U P A 2 F3B_3 F 0.3259(7) 0.3157(10) 1.0327(5) 0.0628(19) Uani 0.466(3) 1 d D U P A 2 F4B_3 F 0.1559(3) 0.1236(3) 0.8093(2) 0.0785(12) Uani 0.466(3) 1 d D U P A 2 F5B_3 F 0.3324(4) 0.1713(3) 0.7841(2) 0.0719(13) Uani 0.466(3) 1 d D U P A 2 F6B_3 F 0.1981(9) 0.0276(10) 0.7179(5) 0.066(2) Uani 0.466(3) 1 d D U P A 2 O1B_3 O 0.2152(5) 0.0729(7) 0.9668(5) 0.0469(16) Uani 0.466(3) 1 d D U P A 2 O2B_3 O 0.4337(4) 0.1083(4) 1.0171(2) 0.0443(9) Uani 0.466(3) 1 d D U P A 2 O3B_3 O 0.1913(4) -0.0844(3) 0.8340(3) 0.0449(10) Uani 0.466(3) 1 d D U P A 2 O4B_3 O 0.3825(6) -0.0626(6) 0.7848(4) 0.0420(14) Uani 0.466(3) 1 d D U P A 2 N1B_3 N 0.38270(11) 0.07517(12) 0.89186(7) 0.0300(3) Uani 0.466(3) 1 d D U P A 2 C1B_3 C 0.3622(5) 0.2677(4) 0.9759(3) 0.0444(11) Uani 0.466(3) 1 d D U P A 2 C2B_3 C 0.2460(5) 0.0834(5) 0.7817(3) 0.0439(13) Uani 0.466(3) 1 d D U P A 2 S1_4 S 0.62084(13) 0.59845(14) 0.51540(7) 0.0323(3) Uani 0.5 1 d D U P B -1 S2_4 S 0.41377(14) 0.42209(13) 0.50449(7) 0.0339(3) Uani 0.5 1 d D U P B -1 F1_4 F 0.7627(3) 0.5490(3) 0.60756(14) 0.0584(7) Uani 0.5 1 d D U P B -1 F2_4 F 0.8515(3) 0.5864(3) 0.5269(2) 0.0680(10) Uani 0.5 1 d D U P B -1 F3_4 F 0.7248(8) 0.4231(5) 0.5088(4) 0.0581(12) Uani 0.5 1 d D U P B -1 F4_4 F 0.2551(7) 0.5522(6) 0.5044(4) 0.111(3) Uani 0.5 1 d D U P B -1 F5_4 F 0.1899(3) 0.3823(3) 0.4408(2) 0.0796(10) Uani 0.5 1 d D U P B -1 F6_4 F 0.3178(3) 0.5036(3) 0.41015(18) 0.0684(8) Uani 0.5 1 d D U P B -1 O1_4 O 0.6564(2) 0.71583(19) 0.55587(13) 0.0390(6) Uani 0.5 1 d D U P B -1 O2_4 O 0.6102(4) 0.5734(3) 0.44361(17) 0.0494(9) Uani 0.5 1 d D U P B -1 O3_4 O 0.3614(4) 0.3758(3) 0.5538(2) 0.0554(10) Uani 0.5 1 d D U P B -1 O4_4 O 0.4514(3) 0.3463(2) 0.44976(13) 0.0414(6) Uani 0.5 1 d D U P B -1 N1_4 N 0.5089(3) 0.5383(2) 0.54346(15) 0.0356(6) Uani 0.5 1 d D U P B -1 C1_4 C 0.7465(6) 0.5358(6) 0.5414(4) 0.0415(15) Uani 0.5 1 d D U P B -1 C2_4 C 0.2886(6) 0.4689(7) 0.4633(5) 0.053(2) Uani 0.5 1 d D U P B -1 S1_5 S 1.09671(10) 0.91057(9) 0.46970(5) 0.03490(19) Uani 0.5 1 d D U P C -1 S2_5 S 0.93607(9) 1.04005(10) 0.52879(5) 0.0352(2) Uani 0.5 1 d D U P C -1 F1_5 F 0.9502(4) 0.7091(3) 0.44519(19) 0.0911(12) Uani 0.5 1 d D U P C -1 F2_5 F 1.0445(4) 0.7328(3) 0.36443(19) 0.0943(14) Uani 0.5 1 d D U P C -1 F3_5 F 0.8919(6) 0.8131(7) 0.3846(3) 0.104(3) Uani 0.5 1 d D U P C -1 F4_5 F 1.0797(7) 1.1674(6) 0.6409(3) 0.0818(17) Uani 0.5 1 d D U P C -1 F5_5 F 0.9740(4) 1.2587(3) 0.5901(3) 0.0855(14) Uani 0.5 1 d D U P C -1 F6_5 F 1.1303(3) 1.2072(2) 0.5506(2) 0.0814(10) Uani 0.5 1 d D U P C -1 O1_5 O 1.1929(2) 0.8641(2) 0.49583(15) 0.0452(6) Uani 0.5 1 d D U P C -1 O2_5 O 1.1257(7) 0.9879(8) 0.4310(5) 0.0520(17) Uani 0.5 1 d D U P C -1 O3_5 O 0.8444(6) 1.0205(8) 0.5707(4) 0.0419(13) Uani 0.5 1 d D U P C -1 O4_5 O 0.8979(3) 1.0593(3) 0.46525(15) 0.0477(7) Uani 0.5 1 d D U P C -1 N1_5 N 1.0226(3) 0.9523(2) 0.52816(15) 0.0335(6) Uani 0.5 1 d D U P C -1 C1_5 C 0.9894(7) 0.7839(6) 0.4132(4) 0.066(2) Uani 0.5 1 d D U P C -1 C2_5 C 1.0365(6) 1.1766(5) 0.5808(4) 0.0542(15) Uani 0.5 1 d D U P C -1 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 N1_1 0.0209(5) 0.0186(5) 0.0153(6) 0.0051(4) 0.0036(4) 0.0044(4) N2_1 0.0196(5) 0.0243(6) 0.0292(7) 0.0111(5) 0.0051(5) 0.0024(4) N3_1 0.0205(5) 0.0188(5) 0.0169(6) 0.0066(4) 0.0043(4) 0.0054(4) N4_1 0.0277(6) 0.0372(7) 0.0314(8) 0.0146(6) 0.0128(6) 0.0151(5) N5_1 0.0189(5) 0.0178(5) 0.0195(6) 0.0065(4) 0.0012(4) 0.0034(4) N6_1 0.0392(7) 0.0294(7) 0.0346(8) 0.0178(6) -0.0078(6) 0.0026(5) N7_1 0.0185(5) 0.0186(5) 0.0172(6) 0.0042(4) 0.0017(4) 0.0053(4) N8_1 0.0326(6) 0.0213(5) 0.0182(6) 0.0031(5) -0.0024(5) 0.0048(4) C1_1 0.0217(6) 0.0229(6) 0.0161(7) 0.0032(5) 0.0047(5) 0.0052(5) C2_1 0.0228(6) 0.0267(6) 0.0189(7) 0.0073(5) 0.0070(5) 0.0058(5) C3_1 0.0162(5) 0.0217(6) 0.0225(7) 0.0089(5) 0.0032(5) 0.0052(4) C4_1 0.0236(6) 0.0198(6) 0.0193(7) 0.0049(5) 0.0035(5) 0.0032(5) C5_1 0.0236(6) 0.0216(6) 0.0165(7) 0.0054(5) 0.0044(5) 0.0045(5) C6_1 0.0236(6) 0.0337(8) 0.0418(10) 0.0181(7) 0.0144(7) 0.0055(5) C7_1 0.0330(7) 0.0248(7) 0.0376(10) 0.0074(7) -0.0013(7) -0.0071(6) C8_1 0.0262(6) 0.0234(6) 0.0192(7) 0.0099(5) 0.0057(5) 0.0071(5) C9_1 0.0260(6) 0.0278(7) 0.0212(7) 0.0112(6) 0.0088(6) 0.0067(5) C10_1 0.0213(6) 0.0244(6) 0.0204(7) 0.0047(5) 0.0035(5) 0.0058(5) C11_1 0.0229(6) 0.0244(6) 0.0206(7) 0.0086(5) 0.0032(5) 0.0085(5) C12_1 0.0225(6) 0.0206(6) 0.0173(7) 0.0077(5) 0.0031(5) 0.0053(4) C13_1 0.0409(9) 0.0548(11) 0.0468(12) 0.0214(9) 0.0274(9) 0.0230(8) C14_1 0.0473(10) 0.0664(13) 0.0607(15) 0.0357(11) 0.0279(10) 0.0398(10) C15_1 0.0215(6) 0.0224(6) 0.0254(8) 0.0086(6) -0.0009(5) 0.0009(5) C16_1 0.0228(6) 0.0264(7) 0.0289(8) 0.0112(6) -0.0040(6) -0.0001(5) C17_1 0.0293(6) 0.0235(6) 0.0235(8) 0.0092(6) 0.0013(6) 0.0064(5) C18_1 0.0281(6) 0.0183(6) 0.0278(8) 0.0090(5) 0.0011(6) 0.0014(5) C19_1 0.0223(6) 0.0188(6) 0.0242(8) 0.0055(5) 0.0002(5) 0.0020(4) C20_1 0.0476(10) 0.0431(10) 0.0494(13) 0.0225(9) -0.0167(10) 0.0065(8) C21_1 0.0655(13) 0.0371(10) 0.0473(13) 0.0279(9) -0.0111(10) -0.0024(9) C22_1 0.0199(5) 0.0204(6) 0.0229(7) 0.0045(5) 0.0020(5) 0.0067(4) C23_1 0.0235(6) 0.0191(6) 0.0209(7) 0.0043(5) 0.0039(5) 0.0052(5) C24_1 0.0260(6) 0.0156(5) 0.0189(7) 0.0070(5) 0.0016(5) 0.0011(4) C25_1 0.0197(5) 0.0215(6) 0.0215(7) 0.0052(5) -0.0007(5) 0.0027(4) C26_1 0.0186(5) 0.0196(6) 0.0222(7) 0.0072(5) 0.0033(5) 0.0044(4) C27_1 0.0492(9) 0.0335(8) 0.0256(9) -0.0023(7) 0.0047(8) 0.0146(7) C28_1 0.0430(9) 0.0354(8) 0.0272(9) -0.0035(7) -0.0120(7) 0.0098(7) B1_1 0.0198(6) 0.0186(6) 0.0177(8) 0.0061(5) 0.0032(6) 0.0047(5) S1_2 0.02369(15) 0.03147(18) 0.0266(2) 0.00695(15) 0.00418(14) 0.01003(13) S2_2 0.02246(15) 0.02544(17) 0.0404(2) 0.01148(16) 0.00018(16) 0.00615(13) F1_2 0.0467(5) 0.0353(5) 0.0268(5) 0.0084(4) 0.0057(4) 0.0148(4) F2_2 0.0235(4) 0.0606(7) 0.0398(6) 0.0248(5) -0.0002(4) 0.0058(4) F3_2 0.0434(5) 0.0369(5) 0.0508(7) 0.0294(5) 0.0127(5) 0.0052(4) F4_2 0.0392(6) 0.0953(10) 0.0611(9) 0.0473(8) 0.0194(6) 0.0215(6) F5_2 0.0450(7) 0.1068(11) 0.1141(14) 0.0700(10) 0.0431(8) 0.0473(7) F6_2 0.0549(8) 0.0598(8) 0.1293(15) 0.0524(9) 0.0112(9) -0.0120(6) O1_2 0.0466(7) 0.0533(8) 0.0448(9) 0.0004(6) 0.0073(6) 0.0305(6) O2_2 0.0285(5) 0.0497(7) 0.0370(7) 0.0265(6) 0.0074(5) 0.0066(5) O3_2 0.0364(6) 0.0251(5) 0.0432(8) 0.0130(5) 0.0082(5) 0.0094(4) O4_2 0.0343(6) 0.0474(7) 0.0570(10) 0.0125(7) -0.0137(6) 0.0105(5) N1_2 0.0259(6) 0.0227(6) 0.0414(9) 0.0026(6) -0.0047(6) 0.0061(5) C1_2 0.0224(6) 0.0287(7) 0.0319(9) 0.0146(6) 0.0055(6) 0.0056(5) C2_2 0.0246(7) 0.0494(11) 0.0753(16) 0.0364(10) 0.0113(9) 0.0117(7) S1_3 0.0421(15) 0.0401(14) 0.0298(13) 0.0113(10) 0.0121(10) 0.0153(10) S2_3 0.0309(12) 0.0260(8) 0.0352(13) 0.0042(8) 0.0016(8) 0.0080(7) F1_3 0.0607(16) 0.0621(16) 0.0727(19) 0.0209(14) 0.0134(14) 0.0414(14) F2_3 0.100(3) 0.0351(14) 0.079(3) 0.0245(15) 0.045(2) -0.0005(15) F3_3 0.087(4) 0.051(2) 0.057(3) 0.001(2) 0.042(3) 0.023(3) F4_3 0.117(3) 0.0565(17) 0.0590(18) 0.0253(14) 0.016(2) 0.055(2) F5_3 0.0714(19) 0.0662(18) 0.0438(17) 0.0199(14) 0.0078(14) -0.0161(14) F6_3 0.065(3) 0.070(3) 0.0329(19) 0.0100(17) -0.0096(17) 0.018(2) O1_3 0.081(4) 0.044(2) 0.053(3) 0.0271(17) 0.031(3) 0.002(3) O2_3 0.058(2) 0.078(3) 0.0283(17) -0.0009(18) -0.0070(15) 0.035(2) O3_3 0.0312(14) 0.053(2) 0.059(2) 0.017(2) 0.0006(14) -0.0055(14) O4_3 0.050(3) 0.033(2) 0.049(3) 0.0014(16) 0.000(2) 0.019(2) N1_3 0.0224(5) 0.0387(7) 0.0268(7) 0.0043(6) 0.0059(5) 0.0071(5) C1_3 0.048(2) 0.0286(16) 0.045(2) 0.0097(15) 0.027(2) 0.0100(16) C2_3 0.055(3) 0.039(2) 0.029(2) 0.0057(16) 0.000(2) 0.016(2) S1B_3 0.0252(8) 0.0305(9) 0.0250(13) 0.0101(8) 0.0060(7) 0.0111(7) S2B_3 0.0238(8) 0.0287(13) 0.0272(12) 0.0103(9) 0.0017(7) 0.0037(9) F1B_3 0.140(4) 0.045(2) 0.058(2) 0.0233(18) 0.009(3) 0.047(2) F2B_3 0.085(2) 0.0402(15) 0.079(2) 0.0085(15) 0.027(2) -0.0155(15) F3B_3 0.094(5) 0.049(3) 0.047(2) 0.0017(18) 0.022(3) 0.031(4) F4B_3 0.064(2) 0.077(2) 0.108(3) 0.037(2) -0.002(2) 0.0432(18) F5B_3 0.093(3) 0.050(2) 0.059(2) 0.0376(18) -0.027(2) -0.027(2) F6B_3 0.078(5) 0.055(3) 0.048(4) 0.013(3) -0.036(3) 0.001(3) O1B_3 0.0329(19) 0.057(3) 0.053(4) 0.015(2) 0.028(2) 0.0036(16) O2B_3 0.060(2) 0.053(2) 0.0275(17) 0.0134(17) 0.0037(15) 0.0309(19) O3B_3 0.045(2) 0.041(2) 0.041(2) 0.0158(19) 0.0007(17) -0.0120(15) O4B_3 0.035(3) 0.058(4) 0.0284(19) -0.001(2) 0.0039(18) 0.019(2) N1B_3 0.0224(5) 0.0387(7) 0.0268(7) 0.0043(6) 0.0059(5) 0.0071(5) C1B_3 0.057(3) 0.038(2) 0.039(2) 0.0085(17) 0.015(2) 0.014(2) C2B_3 0.043(3) 0.041(2) 0.043(3) 0.017(2) -0.011(2) 0.002(2) S1_4 0.0435(7) 0.0297(6) 0.0183(6) 0.0060(5) -0.0005(5) -0.0010(5) S2_4 0.0478(7) 0.0251(6) 0.0221(7) 0.0025(5) 0.0030(5) -0.0005(5) F1_4 0.0706(18) 0.0649(17) 0.0385(15) 0.0152(13) -0.0081(14) 0.0216(14) F2_4 0.0473(16) 0.067(2) 0.084(3) 0.0128(18) 0.0224(16) 0.0058(13) F3_4 0.064(3) 0.0335(14) 0.074(3) 0.0057(16) 0.019(2) 0.0150(14) F4_4 0.069(4) 0.100(5) 0.118(6) -0.053(4) -0.023(3) 0.047(4) F5_4 0.0580(19) 0.074(2) 0.079(3) 0.017(2) -0.0242(18) -0.0258(17) F6_4 0.0737(19) 0.0555(17) 0.079(2) 0.0383(16) -0.0103(18) 0.0100(14) O1_4 0.0512(14) 0.0276(11) 0.0308(14) 0.0046(10) -0.0030(11) 0.0013(10) O2_4 0.071(2) 0.053(2) 0.0159(14) 0.0115(16) 0.0039(14) -0.0098(18) O3_4 0.079(3) 0.046(2) 0.0300(17) 0.0078(17) 0.0123(16) -0.0121(18) O4_4 0.0676(17) 0.0269(11) 0.0254(13) 0.0010(10) 0.0066(12) 0.0095(11) N1_4 0.0439(15) 0.0334(14) 0.0204(14) 0.0002(11) 0.0022(12) -0.0014(11) C1_4 0.048(3) 0.033(3) 0.040(3) 0.004(2) 0.007(3) 0.009(3) C2_4 0.046(3) 0.042(3) 0.050(3) -0.007(2) -0.001(3) -0.006(2) S1_5 0.0406(5) 0.0370(5) 0.0235(5) 0.0120(4) 0.0046(4) -0.0049(4) S2_5 0.0320(4) 0.0462(6) 0.0268(5) 0.0181(4) 0.0006(4) -0.0011(4) F1_5 0.108(3) 0.0483(17) 0.088(3) 0.0002(16) 0.026(2) -0.0351(17) F2_5 0.135(3) 0.080(2) 0.0434(19) -0.0137(18) 0.020(2) 0.006(2) F3_5 0.089(4) 0.094(4) 0.080(5) -0.017(4) -0.049(4) -0.007(3) F4_5 0.094(4) 0.069(3) 0.055(3) -0.008(2) -0.026(2) 0.011(2) F5_5 0.081(2) 0.049(2) 0.123(4) 0.014(3) 0.012(3) 0.0251(17) F6_5 0.0519(15) 0.0482(16) 0.131(3) 0.0168(18) 0.0211(19) -0.0115(12) O1_5 0.0508(15) 0.0419(14) 0.0443(17) 0.0171(12) 0.0087(13) 0.0065(11) O2_5 0.067(4) 0.059(2) 0.054(3) 0.039(2) 0.039(3) 0.024(3) O3_5 0.034(2) 0.066(3) 0.030(2) 0.021(2) 0.0123(17) 0.0075(18) O4_5 0.0429(15) 0.073(2) 0.0361(16) 0.0341(14) 0.0062(13) 0.0090(14) N1_5 0.0416(15) 0.0394(15) 0.0198(14) 0.0141(11) 0.0045(13) 0.0022(12) C1_5 0.071(4) 0.055(4) 0.050(3) -0.002(4) 0.003(3) -0.007(3) C2_5 0.052(3) 0.045(3) 0.061(4) 0.013(3) 0.001(3) 0.006(2) 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1_1 N1_1 C5_1 116.53(11) . . ? C1_1 N1_1 B1_1 125.00(11) . . ? C5_1 N1_1 B1_1 118.32(11) . . ? C3_1 N2_1 C7_1 121.47(13) . . ? C3_1 N2_1 C6_1 121.31(13) . . ? C7_1 N2_1 C6_1 117.20(12) . . ? C8_1 N3_1 C12_1 116.93(11) . . ? C8_1 N3_1 B1_1 124.58(11) . . ? C12_1 N3_1 B1_1 118.46(11) . . ? C10_1 N4_1 C13_1 121.25(13) . . ? C10_1 N4_1 C14_1 120.93(14) . . ? C13_1 N4_1 C14_1 117.75(13) . . ? C15_1 N5_1 C19_1 116.68(12) . . ? C15_1 N5_1 B1_1 124.36(11) . . ? C19_1 N5_1 B1_1 118.95(11) . . ? C17_1 N6_1 C20_1 121.34(14) . . ? C17_1 N6_1 C21_1 121.21(14) . . ? C20_1 N6_1 C21_1 117.45(14) . . ? C26_1 N7_1 C22_1 116.67(12) . . ? C26_1 N7_1 B1_1 124.52(10) . . ? C22_1 N7_1 B1_1 118.81(11) . . ? C24_1 N8_1 C28_1 122.00(13) . . ? C24_1 N8_1 C27_1 120.59(13) . . ? C28_1 N8_1 C27_1 117.21(14) . . ? C2_1 C1_1 N1_1 123.20(13) . . ? C2_1 C1_1 H1_1 118.4 . . ? N1_1 C1_1 H1_1 118.4 . . ? C1_1 C2_1 C3_1 120.77(13) . . ? C1_1 C2_1 H2_1 119.6 . . ? C3_1 C2_1 H2_1 119.6 . . ? N2_1 C3_1 C4_1 122.30(13) . . ? N2_1 C3_1 C2_1 122.22(13) . . ? C4_1 C3_1 C2_1 115.48(12) . . ? C5_1 C4_1 C3_1 120.40(13) . . ? C5_1 C4_1 H4_1 119.8 . . ? C3_1 C4_1 H4_1 119.8 . . ? C4_1 C5_1 N1_1 123.61(13) . . ? C4_1 C5_1 H5_1 118.2 . . ? N1_1 C5_1 H5_1 118.2 . . ? N2_1 C6_1 H6A_1 109.5 . . ? N2_1 C6_1 H6B_1 109.5 . . ? H6A_1 C6_1 H6B_1 109.5 . . ? N2_1 C6_1 H6C_1 109.5 . . ? H6A_1 C6_1 H6C_1 109.5 . . ? H6B_1 C6_1 H6C_1 109.5 . . ? N2_1 C7_1 H7A_1 109.5 . . ? N2_1 C7_1 H7B_1 109.5 . . ? H7A_1 C7_1 H7B_1 109.5 . . ? N2_1 C7_1 H7C_1 109.5 . . ? H7A_1 C7_1 H7C_1 109.5 . . ? H7B_1 C7_1 H7C_1 109.5 . . ? N3_1 C8_1 C9_1 123.37(13) . . ? N3_1 C8_1 H8_1 118.3 . . ? C9_1 C8_1 H8_1 118.3 . . ? C8_1 C9_1 C10_1 119.91(14) . . ? C8_1 C9_1 H9_1 120.0 . . ? C10_1 C9_1 H9_1 120.0 . . ? N4_1 C10_1 C11_1 121.89(13) . . ? N4_1 C10_1 C9_1 121.68(14) . . ? C11_1 C10_1 C9_1 116.42(12) . . ? C12_1 C11_1 C10_1 120.06(13) . . ? C12_1 C11_1 H11_1 120.0 . . ? C10_1 C11_1 H11_1 120.0 . . ? C11_1 C12_1 N3_1 123.24(13) . . ? C11_1 C12_1 H12_1 118.4 . . ? N3_1 C12_1 H12_1 118.4 . . ? N4_1 C13_1 H13A_1 109.5 . . ? N4_1 C13_1 H13B_1 109.5 . . ? H13A_1 C13_1 H13B_1 109.5 . . ? N4_1 C13_1 H13C_1 109.5 . . ? H13A_1 C13_1 H13C_1 109.5 . . ? H13B_1 C13_1 H13C_1 109.5 . . ? N4_1 C14_1 H14A_1 109.5 . . ? N4_1 C14_1 H14B_1 109.5 . . ? H14A_1 C14_1 H14B_1 109.5 . . ? N4_1 C14_1 H14C_1 109.5 . . ? H14A_1 C14_1 H14C_1 109.5 . . ? H14B_1 C14_1 H14C_1 109.5 . . ? C16_1 C15_1 N5_1 123.18(13) . . ? C16_1 C15_1 H15_1 118.4 . . ? N5_1 C15_1 H15_1 118.4 . . ? C15_1 C16_1 C17_1 120.57(13) . . ? C15_1 C16_1 H16_1 119.7 . . ? C17_1 C16_1 H16_1 119.7 . . ? N6_1 C17_1 C16_1 122.08(14) . . ? N6_1 C17_1 C18_1 122.23(13) . . ? C16_1 C17_1 C18_1 115.70(13) . . ? C19_1 C18_1 C17_1 120.60(13) . . ? C19_1 C18_1 H18_1 119.7 . . ? C17_1 C18_1 H18_1 119.7 . . ? C18_1 C19_1 N5_1 123.16(13) . . ? C18_1 C19_1 H19_1 118.4 . . ? N5_1 C19_1 H19_1 118.4 . . ? N6_1 C20_1 H20A_1 109.5 . . ? N6_1 C20_1 H20B_1 109.5 . . ? H20A_1 C20_1 H20B_1 109.5 . . ? N6_1 C20_1 H20C_1 109.5 . . ? H20A_1 C20_1 H20C_1 109.5 . . ? H20B_1 C20_1 H20C_1 109.5 . . ? N6_1 C21_1 H21A_1 109.5 . . ? N6_1 C21_1 H21B_1 109.5 . . ? H21A_1 C21_1 H21B_1 109.5 . . ? N6_1 C21_1 H21C_1 109.5 . . ? H21A_1 C21_1 H21C_1 109.5 . . ? H21B_1 C21_1 H21C_1 109.5 . . ? C23_1 C22_1 N7_1 123.14(12) . . ? C23_1 C22_1 H22_1 118.4 . . ? N7_1 C22_1 H22_1 118.4 . . ? C22_1 C23_1 C24_1 120.52(12) . . ? C22_1 C23_1 H23_1 119.7 . . ? C24_1 C23_1 H23_1 119.7 . . ? N8_1 C24_1 C23_1 121.96(12) . . ? N8_1 C24_1 C25_1 122.21(13) . . ? C23_1 C24_1 C25_1 115.82(13) . . ? C26_1 C25_1 C24_1 120.37(12) . . ? C26_1 C25_1 H25_1 119.8 . . ? C24_1 C25_1 H25_1 119.8 . . ? C25_1 C26_1 N7_1 123.24(12) . . ? C25_1 C26_1 H26_1 118.4 . . ? N7_1 C26_1 H26_1 118.4 . . ? N8_1 C27_1 H27A_1 109.5 . . ? N8_1 C27_1 H27B_1 109.5 . . ? H27A_1 C27_1 H27B_1 109.5 . . ? N8_1 C27_1 H27C_1 109.5 . . ? H27A_1 C27_1 H27C_1 109.5 . . ? H27B_1 C27_1 H27C_1 109.5 . . ? N8_1 C28_1 H28A_1 109.5 . . ? N8_1 C28_1 H28B_1 109.5 . . ? H28A_1 C28_1 H28B_1 109.5 . . ? N8_1 C28_1 H28C_1 109.5 . . ? H28A_1 C28_1 H28C_1 109.5 . . ? H28B_1 C28_1 H28C_1 109.5 . . ? N7_1 B1_1 N1_1 111.30(11) . . ? N7_1 B1_1 N5_1 106.88(10) . . ? N1_1 B1_1 N5_1 111.64(10) . . ? N7_1 B1_1 N3_1 110.12(11) . . ? N1_1 B1_1 N3_1 106.02(10) . . ? N5_1 B1_1 N3_1 110.94(11) . . ? O1_2 S1_2 O2_2 118.72(8) . . ? O1_2 S1_2 N1_2 108.33(8) . . ? O2_2 S1_2 N1_2 115.37(7) . . ? O1_2 S1_2 C1_2 103.86(8) . . ? O2_2 S1_2 C1_2 103.48(7) . . ? N1_2 S1_2 C1_2 105.41(8) . . ? O3_2 S2_2 O4_2 118.58(8) . . ? O3_2 S2_2 N1_2 116.69(7) . . ? O4_2 S2_2 N1_2 109.59(8) . . ? O3_2 S2_2 C2_2 105.42(9) . . ? O4_2 S2_2 C2_2 103.54(9) . . ? N1_2 S2_2 C2_2 100.27(8) . . ? S1_2 N1_2 S2_2 126.16(8) . . ? F1_2 C1_2 F3_2 108.55(12) . . ? F1_2 C1_2 F2_2 107.59(13) . . ? F3_2 C1_2 F2_2 108.15(12) . . ? F1_2 C1_2 S1_2 110.83(10) . . ? F3_2 C1_2 S1_2 111.39(11) . . ? F2_2 C1_2 S1_2 110.21(11) . . ? F4_2 C2_2 F6_2 107.86(16) . . ? F4_2 C2_2 F5_2 107.5(2) . . ? F6_2 C2_2 F5_2 108.41(15) . . ? F4_2 C2_2 S2_2 112.73(12) . . ? F6_2 C2_2 S2_2 111.06(17) . . ? F5_2 C2_2 S2_2 109.10(13) . . ? O1_3 S1_3 O2_3 121.6(6) . . ? O1_3 S1_3 N1_3 114.2(5) . . ? O2_3 S1_3 N1_3 107.3(4) . . ? O1_3 S1_3 C1_3 102.9(4) . . ? O2_3 S1_3 C1_3 102.8(4) . . ? N1_3 S1_3 C1_3 106.3(4) . . ? O3_3 S2_3 O4_3 118.2(5) . . ? O3_3 S2_3 N1_3 116.9(4) . . ? O4_3 S2_3 N1_3 109.1(5) . . ? O3_3 S2_3 C2_3 104.7(4) . . ? O4_3 S2_3 C2_3 102.0(5) . . ? N1_3 S2_3 C2_3 103.5(4) . . ? S1_3 N1_3 S2_3 127.6(3) . . ? F2_3 C1_3 F1_3 107.9(5) . . ? F2_3 C1_3 F3_3 109.3(6) . . ? F1_3 C1_3 F3_3 107.4(4) . . ? F2_3 C1_3 S1_3 113.2(4) . . ? F1_3 C1_3 S1_3 110.9(3) . . ? F3_3 C1_3 S1_3 108.0(6) . . ? F5_3 C2_3 F4_3 109.8(5) . . ? F5_3 C2_3 F6_3 106.3(6) . . ? F4_3 C2_3 F6_3 109.3(6) . . ? F5_3 C2_3 S2_3 112.2(4) . . ? F4_3 C2_3 S2_3 111.1(4) . . ? F6_3 C2_3 S2_3 107.9(7) . . ? O1B_3 S1B_3 O2B_3 116.5(6) . . ? O1B_3 S1B_3 N1B_3 116.9(5) . . ? O2B_3 S1B_3 N1B_3 111.2(3) . . ? O1B_3 S1B_3 C1B_3 105.9(4) . . ? O2B_3 S1B_3 C1B_3 102.3(4) . . ? N1B_3 S1B_3 C1B_3 101.5(4) . . ? O3B_3 S2B_3 O4B_3 118.7(5) . . ? O3B_3 S2B_3 N1B_3 117.2(4) . . ? O4B_3 S2B_3 N1B_3 107.1(5) . . ? O3B_3 S2B_3 C2B_3 105.1(5) . . ? O4B_3 S2B_3 C2B_3 104.2(5) . . ? N1B_3 S2B_3 C2B_3 102.4(4) . . ? S2B_3 N1B_3 S1B_3 126.3(3) . . ? F2B_3 C1B_3 F1B_3 108.9(5) . . ? F2B_3 C1B_3 F3B_3 107.0(6) . . ? F1B_3 C1B_3 F3B_3 108.4(6) . . ? F2B_3 C1B_3 S1B_3 111.1(4) . . ? F1B_3 C1B_3 S1B_3 110.9(4) . . ? F3B_3 C1B_3 S1B_3 110.4(7) . . ? F5B_3 C2B_3 F6B_3 109.7(7) . . ? F5B_3 C2B_3 F4B_3 107.5(5) . . ? F6B_3 C2B_3 F4B_3 105.9(6) . . ? F5B_3 C2B_3 S2B_3 112.3(4) . . ? F6B_3 C2B_3 S2B_3 111.1(7) . . ? F4B_3 C2B_3 S2B_3 110.1(5) . . ? O2_4 S1_4 O1_4 119.0(2) . . ? O2_4 S1_4 N1_4 116.7(2) . . ? O1_4 S1_4 N1_4 107.08(18) . . ? O2_4 S1_4 C1_4 105.2(3) . . ? O1_4 S1_4 C1_4 103.7(3) . . ? N1_4 S1_4 C1_4 103.2(3) . . ? O3_4 S2_4 O4_4 118.4(2) . . ? O3_4 S2_4 N1_4 107.6(2) . . ? O4_4 S2_4 N1_4 117.02(18) . . ? O3_4 S2_4 C2_4 104.3(4) . . ? O4_4 S2_4 C2_4 103.9(3) . . ? N1_4 S2_4 C2_4 103.5(3) . . ? S2_4 N1_4 S1_4 126.1(2) . . ? F1_4 C1_4 F2_4 107.7(5) . . ? F1_4 C1_4 F3_4 108.7(6) . . ? F2_4 C1_4 F3_4 107.7(6) . . ? F1_4 C1_4 S1_4 111.3(5) . . ? F2_4 C1_4 S1_4 110.4(5) . . ? F3_4 C1_4 S1_4 111.0(6) . . ? F4_4 C2_4 F6_4 107.8(8) . . ? F4_4 C2_4 F5_4 106.9(7) . . ? F6_4 C2_4 F5_4 107.2(6) . . ? F4_4 C2_4 S2_4 112.3(7) . . ? F6_4 C2_4 S2_4 112.4(5) . . ? F5_4 C2_4 S2_4 109.9(6) . . ? O2_5 S1_5 O1_5 118.5(3) . . ? O2_5 S1_5 N1_5 115.1(3) . . ? O1_5 S1_5 N1_5 108.40(18) . . ? O2_5 S1_5 C1_5 106.8(5) . . ? O1_5 S1_5 C1_5 103.1(3) . . ? N1_5 S1_5 C1_5 103.2(3) . . ? O4_5 S2_5 O3_5 118.4(3) . . ? O4_5 S2_5 N1_5 116.49(19) . . ? O3_5 S2_5 N1_5 109.4(3) . . ? O4_5 S2_5 C2_5 105.3(3) . . ? O3_5 S2_5 C2_5 102.1(4) . . ? N1_5 S2_5 C2_5 102.7(2) . . ? S1_5 N1_5 S2_5 125.0(2) . . ? F1_5 C1_5 F2_5 107.9(6) . . ? F1_5 C1_5 F3_5 108.5(6) . . ? F2_5 C1_5 F3_5 108.3(6) . . ? F1_5 C1_5 S1_5 111.8(5) . . ? F2_5 C1_5 S1_5 109.7(5) . . ? F3_5 C1_5 S1_5 110.6(6) . . ? F5_5 C2_5 F6_5 108.2(6) . . ? F5_5 C2_5 F4_5 108.3(7) . . ? F6_5 C2_5 F4_5 109.2(6) . . ? F5_5 C2_5 S2_5 110.1(5) . . ? F6_5 C2_5 S2_5 110.8(4) . . ? F4_5 C2_5 S2_5 110.3(5) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1_1 C1_1 1.3627(18) . ? N1_1 C5_1 1.3705(18) . ? N1_1 B1_1 1.5620(18) . ? N2_1 C3_1 1.3346(17) . ? N2_1 C7_1 1.462(2) . ? N2_1 C6_1 1.462(2) . ? N3_1 C8_1 1.3621(18) . ? N3_1 C12_1 1.3712(17) . ? N3_1 B1_1 1.5628(17) . ? N4_1 C10_1 1.3411(17) . ? N4_1 C13_1 1.457(2) . ? N4_1 C14_1 1.461(2) . ? N5_1 C15_1 1.3620(18) . ? N5_1 C19_1 1.3733(17) . ? N5_1 B1_1 1.5622(19) . ? N6_1 C17_1 1.332(2) . ? N6_1 C20_1 1.461(2) . ? N6_1 C21_1 1.463(2) . ? N7_1 C26_1 1.3701(16) . ? N7_1 C22_1 1.3755(16) . ? N7_1 B1_1 1.5494(19) . ? N8_1 C24_1 1.3303(19) . ? N8_1 C28_1 1.458(2) . ? N8_1 C27_1 1.465(2) . ? C1_1 C2_1 1.357(2) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.422(2) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.420(2) . ? C4_1 C5_1 1.3534(19) . ? C4_1 H4_1 0.9500 . ? C5_1 H5_1 0.9500 . ? C6_1 H6A_1 0.9800 . ? C6_1 H6B_1 0.9800 . ? C6_1 H6C_1 0.9800 . ? C7_1 H7A_1 0.9800 . ? C7_1 H7B_1 0.9800 . ? C7_1 H7C_1 0.9800 . ? C8_1 C9_1 1.3638(18) . ? C8_1 H8_1 0.9500 . ? C9_1 C10_1 1.423(2) . ? C9_1 H9_1 0.9500 . ? C10_1 C11_1 1.418(2) . ? C11_1 C12_1 1.3611(17) . ? C11_1 H11_1 0.9500 . ? C12_1 H12_1 0.9500 . ? C13_1 H13A_1 0.9800 . ? C13_1 H13B_1 0.9800 . ? C13_1 H13C_1 0.9800 . ? C14_1 H14A_1 0.9800 . ? C14_1 H14B_1 0.9800 . ? C14_1 H14C_1 0.9800 . ? C15_1 C16_1 1.361(2) . ? C15_1 H15_1 0.9500 . ? C16_1 C17_1 1.418(2) . ? C16_1 H16_1 0.9500 . ? C17_1 C18_1 1.419(2) . ? C18_1 C19_1 1.354(2) . ? C18_1 H18_1 0.9500 . ? C19_1 H19_1 0.9500 . ? C20_1 H20A_1 0.9800 . ? C20_1 H20B_1 0.9800 . ? C20_1 H20C_1 0.9800 . ? C21_1 H21A_1 0.9800 . ? C21_1 H21B_1 0.9800 . ? C21_1 H21C_1 0.9800 . ? C22_1 C23_1 1.353(2) . ? C22_1 H22_1 0.9500 . ? C23_1 C24_1 1.4211(19) . ? C23_1 H23_1 0.9500 . ? C24_1 C25_1 1.4252(19) . ? C25_1 C26_1 1.355(2) . ? C25_1 H25_1 0.9500 . ? C26_1 H26_1 0.9500 . ? C27_1 H27A_1 0.9800 . ? C27_1 H27B_1 0.9800 . ? C27_1 H27C_1 0.9800 . ? C28_1 H28A_1 0.9800 . ? C28_1 H28B_1 0.9800 . ? C28_1 H28C_1 0.9800 . ? S1_2 O1_2 1.4252(12) . ? S1_2 O2_2 1.4329(12) . ? S1_2 N1_2 1.5695(13) . ? S1_2 C1_2 1.8315(18) . ? S2_2 O3_2 1.4283(12) . ? S2_2 O4_2 1.4292(14) . ? S2_2 N1_2 1.5800(12) . ? S2_2 C2_2 1.833(2) . ? F1_2 C1_2 1.3232(17) . ? F2_2 C1_2 1.3331(16) . ? F3_2 C1_2 1.3252(17) . ? F4_2 C2_2 1.315(3) . ? F5_2 C2_2 1.3233(19) . ? F6_2 C2_2 1.319(2) . ? S1_3 O1_3 1.403(7) . ? S1_3 O2_3 1.405(6) . ? S1_3 N1_3 1.570(6) . ? S1_3 C1_3 1.840(6) . ? S2_3 O3_3 1.416(6) . ? S2_3 O4_3 1.422(7) . ? S2_3 N1_3 1.586(6) . ? S2_3 C2_3 1.851(7) . ? F1_3 C1_3 1.319(6) . ? F2_3 C1_3 1.311(5) . ? F3_3 C1_3 1.321(7) . ? F4_3 C2_3 1.314(5) . ? F5_3 C2_3 1.304(6) . ? F6_3 C2_3 1.334(8) . ? S1B_3 O1B_3 1.436(7) . ? S1B_3 O2B_3 1.457(6) . ? S1B_3 N1B_3 1.572(6) . ? S1B_3 C1B_3 1.810(7) . ? S2B_3 O3B_3 1.433(6) . ? S2B_3 O4B_3 1.440(8) . ? S2B_3 N1B_3 1.567(6) . ? S2B_3 C2B_3 1.810(8) . ? F1B_3 C1B_3 1.313(7) . ? F2B_3 C1B_3 1.312(6) . ? F3B_3 C1B_3 1.317(8) . ? F4B_3 C2B_3 1.325(7) . ? F5B_3 C2B_3 1.300(6) . ? F6B_3 C2B_3 1.320(8) . ? S1_4 O2_4 1.425(4) . ? S1_4 O1_4 1.430(3) . ? S1_4 N1_4 1.581(3) . ? S1_4 C1_4 1.820(7) . ? S2_4 O3_4 1.423(4) . ? S2_4 O4_4 1.429(3) . ? S2_4 N1_4 1.578(3) . ? S2_4 C2_4 1.819(7) . ? F1_4 C1_4 1.325(8) . ? F2_4 C1_4 1.329(7) . ? F3_4 C1_4 1.342(8) . ? F4_4 C2_4 1.297(10) . ? F5_4 C2_4 1.332(7) . ? F6_4 C2_4 1.331(9) . ? S1_5 O2_5 1.413(8) . ? S1_5 O1_5 1.428(3) . ? S1_5 N1_5 1.574(3) . ? S1_5 C1_5 1.818(6) . ? S2_5 O4_5 1.429(3) . ? S2_5 O3_5 1.443(6) . ? S2_5 N1_5 1.579(3) . ? S2_5 C2_5 1.833(6) . ? F1_5 C1_5 1.310(8) . ? F2_5 C1_5 1.324(8) . ? F3_5 C1_5 1.334(10) . ? F4_5 C2_5 1.325(8) . ? F5_5 C2_5 1.320(6) . ? F6_5 C2_5 1.324(7) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5_1 N1_1 C1_1 C2_1 -1.00(19) . . . . ? B1_1 N1_1 C1_1 C2_1 -176.49(12) . . . . ? N1_1 C1_1 C2_1 C3_1 0.4(2) . . . . ? C7_1 N2_1 C3_1 C4_1 0.8(2) . . . . ? C6_1 N2_1 C3_1 C4_1 -177.63(12) . . . . ? C7_1 N2_1 C3_1 C2_1 -179.38(13) . . . . ? C6_1 N2_1 C3_1 C2_1 2.23(19) . . . . ? C1_1 C2_1 C3_1 N2_1 -179.26(12) . . . . ? C1_1 C2_1 C3_1 C4_1 0.60(19) . . . . ? N2_1 C3_1 C4_1 C5_1 178.93(12) . . . . ? C2_1 C3_1 C4_1 C5_1 -0.94(19) . . . . ? C3_1 C4_1 C5_1 N1_1 0.3(2) . . . . ? C1_1 N1_1 C5_1 C4_1 0.64(19) . . . . ? B1_1 N1_1 C5_1 C4_1 176.45(12) . . . . ? C12_1 N3_1 C8_1 C9_1 -2.1(2) . . . . ? B1_1 N3_1 C8_1 C9_1 175.97(14) . . . . ? N3_1 C8_1 C9_1 C10_1 0.1(2) . . . . ? C13_1 N4_1 C10_1 C11_1 -179.61(16) . . . . ? C14_1 N4_1 C10_1 C11_1 -2.9(2) . . . . ? C13_1 N4_1 C10_1 C9_1 1.3(2) . . . . ? C14_1 N4_1 C10_1 C9_1 178.00(16) . . . . ? C8_1 C9_1 C10_1 N4_1 -178.94(15) . . . . ? C8_1 C9_1 C10_1 C11_1 1.9(2) . . . . ? N4_1 C10_1 C11_1 C12_1 178.92(14) . . . . ? C9_1 C10_1 C11_1 C12_1 -1.9(2) . . . . ? C10_1 C11_1 C12_1 N3_1 0.0(2) . . . . ? C8_1 N3_1 C12_1 C11_1 2.1(2) . . . . ? B1_1 N3_1 C12_1 C11_1 -176.12(13) . . . . ? C19_1 N5_1 C15_1 C16_1 2.0(2) . . . . ? B1_1 N5_1 C15_1 C16_1 -177.05(14) . . . . ? N5_1 C15_1 C16_1 C17_1 1.1(2) . . . . ? C20_1 N6_1 C17_1 C16_1 6.2(3) . . . . ? C21_1 N6_1 C17_1 C16_1 -174.53(17) . . . . ? C20_1 N6_1 C17_1 C18_1 -173.43(17) . . . . ? C21_1 N6_1 C17_1 C18_1 5.9(3) . . . . ? C15_1 C16_1 C17_1 N6_1 177.36(16) . . . . ? C15_1 C16_1 C17_1 C18_1 -3.0(2) . . . . ? N6_1 C17_1 C18_1 C19_1 -178.47(15) . . . . ? C16_1 C17_1 C18_1 C19_1 1.9(2) . . . . ? C17_1 C18_1 C19_1 N5_1 1.2(2) . . . . ? C15_1 N5_1 C19_1 C18_1 -3.1(2) . . . . ? B1_1 N5_1 C19_1 C18_1 175.93(13) . . . . ? C26_1 N7_1 C22_1 C23_1 -4.1(2) . . . . ? B1_1 N7_1 C22_1 C23_1 175.45(13) . . . . ? N7_1 C22_1 C23_1 C24_1 0.6(2) . . . . ? C28_1 N8_1 C24_1 C23_1 178.55(14) . . . . ? C27_1 N8_1 C24_1 C23_1 3.8(2) . . . . ? C28_1 N8_1 C24_1 C25_1 -1.9(2) . . . . ? C27_1 N8_1 C24_1 C25_1 -176.57(14) . . . . ? C22_1 C23_1 C24_1 N8_1 -176.84(14) . . . . ? C22_1 C23_1 C24_1 C25_1 3.5(2) . . . . ? N8_1 C24_1 C25_1 C26_1 176.21(13) . . . . ? C23_1 C24_1 C25_1 C26_1 -4.2(2) . . . . ? C24_1 C25_1 C26_1 N7_1 0.7(2) . . . . ? C22_1 N7_1 C26_1 C25_1 3.4(2) . . . . ? B1_1 N7_1 C26_1 C25_1 -176.10(13) . . . . ? C26_1 N7_1 B1_1 N1_1 112.16(13) . . . . ? C22_1 N7_1 B1_1 N1_1 -67.34(15) . . . . ? C26_1 N7_1 B1_1 N5_1 -125.71(12) . . . . ? C22_1 N7_1 B1_1 N5_1 54.78(15) . . . . ? C26_1 N7_1 B1_1 N3_1 -5.11(18) . . . . ? C22_1 N7_1 B1_1 N3_1 175.38(11) . . . . ? C1_1 N1_1 B1_1 N7_1 7.11(16) . . . . ? C5_1 N1_1 B1_1 N7_1 -168.31(11) . . . . ? C1_1 N1_1 B1_1 N5_1 -112.23(14) . . . . ? C5_1 N1_1 B1_1 N5_1 72.35(14) . . . . ? C1_1 N1_1 B1_1 N3_1 126.85(13) . . . . ? C5_1 N1_1 B1_1 N3_1 -48.57(15) . . . . ? C15_1 N5_1 B1_1 N7_1 -135.71(13) . . . . ? C19_1 N5_1 B1_1 N7_1 45.29(15) . . . . ? C15_1 N5_1 B1_1 N1_1 -13.79(18) . . . . ? C19_1 N5_1 B1_1 N1_1 167.21(11) . . . . ? C15_1 N5_1 B1_1 N3_1 104.22(14) . . . . ? C19_1 N5_1 B1_1 N3_1 -74.78(15) . . . . ? C8_1 N3_1 B1_1 N7_1 -103.13(15) . . . . ? C12_1 N3_1 B1_1 N7_1 74.90(14) . . . . ? C8_1 N3_1 B1_1 N1_1 136.37(13) . . . . ? C12_1 N3_1 B1_1 N1_1 -45.61(16) . . . . ? C8_1 N3_1 B1_1 N5_1 14.99(18) . . . . ? C12_1 N3_1 B1_1 N5_1 -166.98(11) . . . . ? O1_2 S1_2 N1_2 S2_2 -168.28(12) . . . . ? O2_2 S1_2 N1_2 S2_2 -32.44(16) . . . . ? C1_2 S1_2 N1_2 S2_2 81.04(13) . . . . ? O3_2 S2_2 N1_2 S1_2 -3.49(16) . . . . ? O4_2 S2_2 N1_2 S1_2 134.85(12) . . . . ? C2_2 S2_2 N1_2 S1_2 -116.66(13) . . . . ? O1_2 S1_2 C1_2 F1_2 178.50(11) . . . . ? O2_2 S1_2 C1_2 F1_2 53.88(11) . . . . ? N1_2 S1_2 C1_2 F1_2 -67.67(11) . . . . ? O1_2 S1_2 C1_2 F3_2 -60.53(12) . . . . ? O2_2 S1_2 C1_2 F3_2 174.85(10) . . . . ? N1_2 S1_2 C1_2 F3_2 53.31(11) . . . . ? O1_2 S1_2 C1_2 F2_2 59.51(12) . . . . ? O2_2 S1_2 C1_2 F2_2 -65.11(11) . . . . ? N1_2 S1_2 C1_2 F2_2 173.35(10) . . . . ? O3_2 S2_2 C2_2 F4_2 -60.38(15) . . . . ? O4_2 S2_2 C2_2 F4_2 174.39(13) . . . . ? N1_2 S2_2 C2_2 F4_2 61.18(15) . . . . ? O3_2 S2_2 C2_2 F6_2 178.44(12) . . . . ? O4_2 S2_2 C2_2 F6_2 53.22(14) . . . . ? N1_2 S2_2 C2_2 F6_2 -59.99(14) . . . . ? O3_2 S2_2 C2_2 F5_2 59.00(17) . . . . ? O4_2 S2_2 C2_2 F5_2 -66.22(17) . . . . ? N1_2 S2_2 C2_2 F5_2 -179.44(15) . . . . ? O1_3 S1_3 N1_3 S2_3 25.9(6) . . . . ? O2_3 S1_3 N1_3 S2_3 163.8(4) . . . . ? C1_3 S1_3 N1_3 S2_3 -86.8(5) . . . . ? O3_3 S2_3 N1_3 S1_3 -2.8(7) . . . . ? O4_3 S2_3 N1_3 S1_3 -140.2(4) . . . . ? C2_3 S2_3 N1_3 S1_3 111.8(4) . . . . ? O1_3 S1_3 C1_3 F2_3 -173.7(6) . . . . ? O2_3 S1_3 C1_3 F2_3 59.2(6) . . . . ? N1_3 S1_3 C1_3 F2_3 -53.3(6) . . . . ? O1_3 S1_3 C1_3 F1_3 -52.3(6) . . . . ? O2_3 S1_3 C1_3 F1_3 -179.3(4) . . . . ? N1_3 S1_3 C1_3 F1_3 68.1(4) . . . . ? O1_3 S1_3 C1_3 F3_3 65.1(7) . . . . ? O2_3 S1_3 C1_3 F3_3 -61.9(6) . . . . ? N1_3 S1_3 C1_3 F3_3 -174.5(5) . . . . ? O3_3 S2_3 C2_3 F5_3 177.8(4) . . . . ? O4_3 S2_3 C2_3 F5_3 -58.4(6) . . . . ? N1_3 S2_3 C2_3 F5_3 54.9(5) . . . . ? O3_3 S2_3 C2_3 F4_3 54.5(6) . . . . ? O4_3 S2_3 C2_3 F4_3 178.2(5) . . . . ? N1_3 S2_3 C2_3 F4_3 -68.5(5) . . . . ? O3_3 S2_3 C2_3 F6_3 -65.4(6) . . . . ? O4_3 S2_3 C2_3 F6_3 58.4(6) . . . . ? N1_3 S2_3 C2_3 F6_3 171.7(5) . . . . ? O3B_3 S2B_3 N1B_3 S1B_3 -17.4(7) . . . . ? O4B_3 S2B_3 N1B_3 S1B_3 -153.7(5) . . . . ? C2B_3 S2B_3 N1B_3 S1B_3 97.0(4) . . . . ? O1B_3 S1B_3 N1B_3 S2B_3 -4.7(7) . . . . ? O2B_3 S1B_3 N1B_3 S2B_3 132.5(5) . . . . ? C1B_3 S1B_3 N1B_3 S2B_3 -119.3(4) . . . . ? O1B_3 S1B_3 C1B_3 F2B_3 172.8(6) . . . . ? O2B_3 S1B_3 C1B_3 F2B_3 50.3(6) . . . . ? N1B_3 S1B_3 C1B_3 F2B_3 -64.7(5) . . . . ? O1B_3 S1B_3 C1B_3 F1B_3 -65.9(7) . . . . ? O2B_3 S1B_3 C1B_3 F1B_3 171.6(5) . . . . ? N1B_3 S1B_3 C1B_3 F1B_3 56.6(5) . . . . ? O1B_3 S1B_3 C1B_3 F3B_3 54.2(7) . . . . ? O2B_3 S1B_3 C1B_3 F3B_3 -68.3(6) . . . . ? N1B_3 S1B_3 C1B_3 F3B_3 176.8(5) . . . . ? O3B_3 S2B_3 C2B_3 F5B_3 165.3(5) . . . . ? O4B_3 S2B_3 C2B_3 F5B_3 -69.2(7) . . . . ? N1B_3 S2B_3 C2B_3 F5B_3 42.3(6) . . . . ? O3B_3 S2B_3 C2B_3 F6B_3 -71.4(8) . . . . ? O4B_3 S2B_3 C2B_3 F6B_3 54.1(8) . . . . ? N1B_3 S2B_3 C2B_3 F6B_3 165.6(6) . . . . ? O3B_3 S2B_3 C2B_3 F4B_3 45.6(6) . . . . ? O4B_3 S2B_3 C2B_3 F4B_3 171.1(5) . . . . ? N1B_3 S2B_3 C2B_3 F4B_3 -77.4(5) . . . . ? O3_4 S2_4 N1_4 S1_4 157.5(3) . . . . ? O4_4 S2_4 N1_4 S1_4 21.2(4) . . . . ? C2_4 S2_4 N1_4 S1_4 -92.4(4) . . . . ? O2_4 S1_4 N1_4 S2_4 25.0(4) . . . . ? O1_4 S1_4 N1_4 S2_4 161.2(2) . . . . ? C1_4 S1_4 N1_4 S2_4 -89.7(4) . . . . ? O2_4 S1_4 C1_4 F1_4 -177.3(4) . . . . ? O1_4 S1_4 C1_4 F1_4 57.0(5) . . . . ? N1_4 S1_4 C1_4 F1_4 -54.5(5) . . . . ? O2_4 S1_4 C1_4 F2_4 63.2(5) . . . . ? O1_4 S1_4 C1_4 F2_4 -62.5(5) . . . . ? N1_4 S1_4 C1_4 F2_4 -174.0(4) . . . . ? O2_4 S1_4 C1_4 F3_4 -56.1(6) . . . . ? O1_4 S1_4 C1_4 F3_4 178.2(5) . . . . ? N1_4 S1_4 C1_4 F3_4 66.7(6) . . . . ? O3_4 S2_4 C2_4 F4_4 65.1(7) . . . . ? O4_4 S2_4 C2_4 F4_4 -170.2(6) . . . . ? N1_4 S2_4 C2_4 F4_4 -47.5(7) . . . . ? O3_4 S2_4 C2_4 F6_4 -173.1(5) . . . . ? O4_4 S2_4 C2_4 F6_4 -48.4(6) . . . . ? N1_4 S2_4 C2_4 F6_4 74.4(6) . . . . ? O3_4 S2_4 C2_4 F5_4 -53.9(7) . . . . ? O4_4 S2_4 C2_4 F5_4 70.9(6) . . . . ? N1_4 S2_4 C2_4 F5_4 -166.4(5) . . . . ? O2_5 S1_5 N1_5 S2_5 25.8(5) . . . . ? O1_5 S1_5 N1_5 S2_5 161.1(2) . . . . ? C1_5 S1_5 N1_5 S2_5 -90.1(4) . . . . ? O4_5 S2_5 N1_5 S1_5 16.9(3) . . . . ? O3_5 S2_5 N1_5 S1_5 154.5(4) . . . . ? C2_5 S2_5 N1_5 S1_5 -97.6(3) . . . . ? O2_5 S1_5 C1_5 F1_5 -176.0(6) . . . . ? O1_5 S1_5 C1_5 F1_5 58.5(6) . . . . ? N1_5 S1_5 C1_5 F1_5 -54.3(6) . . . . ? O2_5 S1_5 C1_5 F2_5 64.4(7) . . . . ? O1_5 S1_5 C1_5 F2_5 -61.1(6) . . . . ? N1_5 S1_5 C1_5 F2_5 -173.9(5) . . . . ? O2_5 S1_5 C1_5 F3_5 -55.0(6) . . . . ? O1_5 S1_5 C1_5 F3_5 179.5(5) . . . . ? N1_5 S1_5 C1_5 F3_5 66.7(6) . . . . ? O4_5 S2_5 C2_5 F5_5 61.9(6) . . . . ? O3_5 S2_5 C2_5 F5_5 -62.3(7) . . . . ? N1_5 S2_5 C2_5 F5_5 -175.7(6) . . . . ? O4_5 S2_5 C2_5 F6_5 -57.6(5) . . . . ? O3_5 S2_5 C2_5 F6_5 178.1(5) . . . . ? N1_5 S2_5 C2_5 F6_5 64.7(5) . . . . ? O4_5 S2_5 C2_5 F4_5 -178.6(5) . . . . ? O3_5 S2_5 C2_5 F4_5 57.2(6) . . . . ? N1_5 S2_5 C2_5 F4_5 -56.2(5) . . . . ?