#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:42:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257416 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557380.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_1557380 loop_ _publ_author_name 'Kim, Inwon' 'Im, Honggu' 'Lee, Hyeonyeong' 'Hong, Sungwoo' _publ_section_title ; N-Heterocyclic carbene-catalyzed deaminative cross-coupling of aldehydes with Katritzky pyridinium salts ; _journal_issue 12 _journal_name_full 'Chemical Science' _journal_page_first 3192 _journal_page_last 3197 _journal_paper_doi 10.1039/D0SC00225A _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C60 H56 B2 F8 N2 O8' _chemical_formula_weight 1106.68 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-11-08 deposited with the CCDC. 2020-02-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.786(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.5252(9) _cell_length_b 16.8071(12) _cell_length_c 12.9207(11) _cell_measurement_reflns_used 9878 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 29.12 _cell_measurement_theta_min 2.92 _cell_volume 2719.7(4) _computing_cell_refinement 'Bruker APEXIII' _computing_data_collection 'Bruker APEXIII' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics ORTEP _computing_publication_material CIFTAB _computing_structure_refinement SHELXL _computing_structure_solution SHELXS _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker PHOTON II' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0958 _diffrn_reflns_av_unetI/netI 0.0868 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 64121 _diffrn_reflns_point_group_measured_fraction_full 0.936 _diffrn_reflns_point_group_measured_fraction_max 0.898 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.192 _diffrn_reflns_theta_min 2.892 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.351 _exptl_crystal_description block _exptl_crystal_F_000 1152 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA/DCM/Et2O' _exptl_crystal_size_max 0.187 _exptl_crystal_size_mid 0.152 _exptl_crystal_size_min 0.142 _refine_diff_density_max 0.563 _refine_diff_density_min -0.432 _refine_diff_density_rms 0.077 _refine_ls_abs_structure_details ; Flack x determined using 2343 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0(5) _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 976 _refine_ls_number_reflns 13233 _refine_ls_number_restraints 1756 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.1604 _refine_ls_R_factor_gt 0.0998 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+3.5411P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2440 _refine_ls_wR_factor_ref 0.2992 _reflns_Friedel_coverage 0.806 _reflns_Friedel_fraction_full 0.878 _reflns_Friedel_fraction_max 0.803 _reflns_number_gt 7960 _reflns_number_total 13233 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00225a2.cif _cod_data_source_block A19136O_007 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 1557380--1557383.cif. Adding full bibliography for 1557380--1557383.cif. ; _cod_original_sg_symbol_H-M 'P n' _cod_database_code 1557380 _shelx_shelxl_version_number 2018/3 _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 0.980 _shelx_estimated_absorpt_t_max 0.985 _shelx_res_file ; TITL A19136O_007 in Pn A19136O_007.res created by SHELXL-2018/3 at 09:44:19 on 21-Oct-2019 CELL 0.71073 12.52520 16.80710 12.92070 90.0000 90.7857 90.0000 ZERR 2.00 0.00090 0.00120 0.00110 0.0000 0.0024 0.0000 LATT -1 SYMM 0.5+X, -Y, 0.5+Z SFAC C H B N O F UNIT 120 112 4 4 16 16 ACTA TEMP -120.3 SIZE 0.142 0.152 0.187 CONF MERG 2 L.S. 24 BOND $H FMAP 2 PLAN 40 LIST 4 OMIT 0 3 -4 OMIT 0 3 4 OMIT 1 2 0 OMIT -1 2 0 OMIT -13 13 6 OMIT -2 8 -1 BIND O30A C31A BIND O30C C31C SIMU 0.01 DELU 0.01 ISOR 0.001 O33D C25B C25D FLAT C27A C28A O29A O30A C31A DFIX 1.50 C25A C26A C26A C27A C27A C28A C25A C32A DFIX 1.28 C28A O29A DFIX 1.30 C28A O30A DFIX 1.45 O30A C31A DANG 2.10 O29A O30A DANG 2.15 C28A C31A FLAT C27C C28C O29C O30C C31C DFIX 1.50 C25C C26C C26C C27C C27C C28C C25C C32A DFIX 1.28 C28C O29C DFIX 1.30 C28C O30C DFIX 1.45 O30C C31C DANG 2.10 O29C O30C DANG 2.15 C28C C31C FLAT C32A O33A O34A C35A DFIX 1.54 0.01 C25A C32A C25A C26A DFIX 1.28 C32A O33A DFIX 1.30 C32A O34A DFIX 1.45 O34A C35A DANG 2.35 0.01 C25A O33A C25A O34A DANG 2.45 0.01 C32A C35A DANG 2.65 0.01 C26A C32A FLAT C32C O33C O34C C35C DFIX 1.54 0.01 C25C C32C C25C C26C DFIX 1.28 C32C O33C DFIX 1.30 C32C O34C DFIX 1.45 O34C C35C DANG 2.35 0.01 C25C O33C C25C O34C DANG 2.45 0.01 C32C C35C DANG 2.65 0.01 C26C C32C FLAT C28B O29B O30B C31B DFIX 1.50 C25B C26B C26B C27B C27B C28B C25B C32B DFIX 1.28 C28B O29B DFIX 1.30 C28B O30B DFIX 1.45 O30B C31B DANG 2.20 O29B O30B FLAT C27D C28D O29D O30D C31D DFIX 1.50 C25D C26D C26D C27D C27D C28D C25D C32D DFIX 1.28 C28D O29D DFIX 1.30 C28D O30D DFIX 1.45 O30D C31D DANG 2.20 O29D O30D DFIX 1.42 0.01 B36A F1E B36A F2E B36A F3E B36A F4E SUMP 1.0 0.01 1.0 4 1.0 5 1.0 6 SUMP 1.0 0.01 1.0 7 1.0 8 1.0 9 WGHT 0.141500 3.541100 FVAR 0.29115 0.70697 0.14144 0.48168 0.38159 0.14549 0.48121 FVAR 0.36183 0.11387 AFIX 66 N1A 4 0.786938 -0.030337 0.385993 11.00000 0.02406 0.02610 = 0.03574 0.00060 -0.00191 0.00051 C2A 1 0.840424 -0.018070 0.479606 11.00000 0.01991 0.03208 = 0.03137 -0.00297 0.00137 0.00056 C3A 1 0.934694 -0.058804 0.501256 11.00000 0.02346 0.03651 = 0.03189 -0.00192 -0.00122 0.00791 AFIX 43 H3A 2 0.971249 -0.050420 0.565236 11.00000 -1.20000 AFIX 65 C4A 1 0.975480 -0.111804 0.429291 11.00000 0.02811 0.03570 = 0.03007 0.00775 0.00679 0.00367 C5A 1 0.921996 -0.124072 0.335677 11.00000 0.03532 0.02787 = 0.03194 -0.00625 0.00687 -0.00374 AFIX 43 H5A 2 0.949872 -0.160296 0.286493 11.00000 -1.20000 AFIX 65 C6A 1 0.827725 -0.083339 0.314027 11.00000 0.03394 0.03133 = 0.03198 -0.00125 0.00051 -0.00597 AFIX 66 C7A 1 1.077820 -0.155667 0.454699 11.00000 0.03299 0.04838 = 0.03942 0.01037 0.01451 0.01726 C8A 1 1.156955 -0.117052 0.512022 11.00000 0.05252 0.10565 = 0.04499 -0.01610 -0.01271 0.03921 AFIX 43 H8A 2 1.145897 -0.064110 0.535296 11.00000 -1.20000 AFIX 65 C9A 1 1.252270 -0.155899 0.535291 11.00000 0.05347 0.13412 = 0.05886 -0.00640 -0.00911 0.04392 AFIX 43 H9A 2 1.306356 -0.129508 0.574468 11.00000 -1.20000 AFIX 65 C10A 1 1.268450 -0.233361 0.501237 11.00000 0.05358 0.09836 = 0.08273 0.03916 0.01950 0.03983 AFIX 43 H10A 2 1.333593 -0.259911 0.517141 11.00000 -1.20000 AFIX 65 C11A 1 1.189315 -0.271977 0.443915 11.00000 0.06399 0.05152 = 0.10235 0.03401 0.03535 0.02819 AFIX 43 H11A 2 1.200374 -0.324919 0.420641 11.00000 -1.20000 AFIX 65 C12A 1 1.094000 -0.233131 0.420645 11.00000 0.04077 0.04212 = 0.08255 0.02039 0.02735 0.01301 AFIX 43 H12A 2 1.039915 -0.259523 0.381467 11.00000 -1.20000 AFIX 66 C13A 1 0.798984 0.035850 0.558030 11.00000 0.02469 0.03135 = 0.03905 -0.00619 0.00217 0.00710 C14A 1 0.719157 0.011131 0.624439 11.00000 0.03863 0.03552 = 0.04557 -0.00016 0.01529 0.00453 AFIX 43 H14A 2 0.686281 -0.039315 0.614801 11.00000 -1.20000 AFIX 65 C15A 1 0.687433 0.060220 0.704950 11.00000 0.05117 0.05984 = 0.06127 -0.01265 0.01951 0.00730 AFIX 43 H15A 2 0.632875 0.043325 0.750338 11.00000 -1.20000 AFIX 65 C16A 1 0.735535 0.134030 0.719054 11.00000 0.06059 0.06688 = 0.07684 -0.03772 0.01581 0.00491 AFIX 43 H16A 2 0.713853 0.167580 0.774080 11.00000 -1.20000 AFIX 65 C17A 1 0.815362 0.158750 0.652645 11.00000 0.05674 0.05421 = 0.08303 -0.03515 0.00667 -0.00495 AFIX 43 H17A 2 0.848237 0.209196 0.662284 11.00000 -1.20000 AFIX 65 C18A 1 0.847087 0.109661 0.572133 11.00000 0.03724 0.04216 = 0.06576 -0.01448 0.00827 -0.00499 AFIX 43 H18A 2 0.901645 0.126557 0.526746 11.00000 -1.20000 AFIX 66 C19A 1 0.777183 -0.094053 0.211399 11.00000 0.04759 0.04910 = 0.03927 -0.01072 -0.01148 -0.00668 C20A 1 0.693996 -0.147589 0.195394 11.00000 0.05217 0.04504 = 0.06441 -0.01049 -0.01672 -0.00244 AFIX 43 H20A 2 0.663137 -0.174102 0.252619 11.00000 -1.20000 AFIX 65 C21A 1 0.655960 -0.162331 0.095660 11.00000 0.07143 0.06228 = 0.08155 -0.02086 -0.03563 -0.00955 AFIX 43 H21A 2 0.599105 -0.198921 0.084722 11.00000 -1.20000 AFIX 65 C22A 1 0.701111 -0.123538 0.011931 11.00000 0.12518 0.08484 = 0.06083 -0.01359 -0.04190 -0.01233 AFIX 43 H22A 2 0.675115 -0.133614 -0.056233 11.00000 -1.20000 AFIX 65 C23A 1 0.784298 -0.070002 0.027934 11.00000 0.14714 0.09747 = 0.04569 -0.01257 -0.02165 -0.03387 AFIX 43 H23A 2 0.815156 -0.043489 -0.029292 11.00000 -1.20000 AFIX 65 C24A 1 0.822335 -0.055259 0.127667 11.00000 0.10990 0.08290 = 0.03283 -0.00255 -0.01050 -0.03760 AFIX 43 H24A 2 0.879189 -0.018669 0.138605 11.00000 -1.20000 AFIX 0 PART 1 31 C25A 1 0.698613 0.017326 0.368060 31.00000 0.03135 0.04278 = 0.05361 0.01025 -0.00402 0.00387 AFIX 13 H25A 2 0.715010 0.058020 0.422457 31.00000 -1.20000 AFIX 0 C26A 1 0.698243 0.073972 0.275496 31.00000 0.04579 0.05001 = 0.05550 0.01843 -0.00174 0.00745 AFIX 23 H26A 2 0.765532 0.068196 0.236889 31.00000 -1.20000 H26B 2 0.637985 0.060896 0.228112 31.00000 -1.20000 AFIX 0 C27A 1 0.687356 0.157684 0.313573 31.00000 0.06313 0.05779 = 0.05788 0.01989 -0.00282 0.01886 AFIX 23 H27A 2 0.760728 0.177528 0.302440 31.00000 -1.20000 H27B 2 0.644883 0.181246 0.256118 31.00000 -1.20000 AFIX 0 C28A 1 0.654571 0.209379 0.400081 31.00000 0.08503 0.07896 = 0.05974 0.01422 0.00042 0.03116 O29A 5 0.720101 0.220675 0.474745 31.00000 0.11982 0.11998 = 0.07454 -0.00273 -0.01635 0.04101 O30A 5 0.570372 0.253844 0.410011 31.00000 0.09902 0.08708 = 0.06452 0.01043 0.00453 0.03893 C31A 1 0.580791 0.278788 0.517336 31.00000 0.13809 0.11510 = 0.06931 0.00483 0.01279 0.04693 AFIX 33 H31A 2 0.520766 0.313428 0.534903 31.00000 -1.50000 H31B 2 0.580677 0.231858 0.562348 31.00000 -1.50000 H31C 2 0.647960 0.307904 0.527153 31.00000 -1.50000 AFIX 0 C32A 1 0.594872 -0.012586 0.413645 31.00000 0.03204 0.05169 = 0.06824 0.01014 -0.00280 -0.00064 O33A 5 0.533435 0.037619 0.449339 31.00000 0.04056 0.06809 = 0.08189 0.01872 0.00934 0.01625 O34A 5 0.585621 -0.088811 0.412274 31.00000 0.03488 0.05596 = 0.08040 0.00775 -0.00481 -0.00747 C35A 1 0.494225 -0.133629 0.450763 31.00000 0.03348 0.06457 = 0.09541 -0.00917 -0.01392 -0.02283 AFIX 33 H35A 2 0.506632 -0.190682 0.440899 31.00000 -1.50000 H35B 2 0.485275 -0.122528 0.524597 31.00000 -1.50000 H35C 2 0.429553 -0.117696 0.412573 31.00000 -1.50000 AFIX 0 PART 2 -31 C25C 1 0.690129 0.020803 0.363501 -31.00000 0.02200 0.03670 = 0.04345 0.00936 -0.00637 0.00305 AFIX 13 H25C 2 0.671001 0.043038 0.432599 -31.00000 -1.20000 AFIX 0 C26C 1 0.720940 0.094047 0.300124 -31.00000 0.04895 0.04993 = 0.06432 0.02077 0.00053 0.00727 AFIX 23 H26C 2 0.783281 0.119544 0.334409 -31.00000 -1.20000 H26D 2 0.744103 0.075803 0.231124 -31.00000 -1.20000 AFIX 0 C27C 1 0.636249 0.155912 0.284777 -31.00000 0.06314 0.05705 = 0.05922 0.01759 0.00470 0.01452 AFIX 23 H27C 2 0.668544 0.202071 0.249348 -31.00000 -1.20000 H27D 2 0.580652 0.133844 0.237750 -31.00000 -1.20000 AFIX 0 C28C 1 0.583168 0.185221 0.379932 -31.00000 0.07547 0.06558 = 0.05099 0.00895 -0.01108 0.03316 O29C 5 0.613040 0.172470 0.465974 -31.00000 0.15958 0.12071 = 0.06397 0.00168 -0.00431 0.06931 O30C 5 0.508482 0.235680 0.359445 -31.00000 0.08511 0.08835 = 0.05130 0.01755 0.01030 0.04455 C31C 1 0.452410 0.272881 0.440461 -31.00000 0.14409 0.10836 = 0.06899 0.01528 0.03572 0.05877 AFIX 33 H31D 2 0.398806 0.309201 0.411094 -31.00000 -1.50000 H31E 2 0.416935 0.232298 0.482222 -31.00000 -1.50000 H31F 2 0.502634 0.302924 0.484207 -31.00000 -1.50000 AFIX 0 C32C 1 0.594063 -0.027253 0.331994 -31.00000 0.02976 0.05410 = 0.07095 0.00435 -0.00954 0.00175 O33C 5 0.534308 -0.007618 0.263970 -31.00000 0.04607 0.08085 = 0.12136 0.00056 -0.04910 0.01254 O34C 5 0.581025 -0.089139 0.393247 -31.00000 0.03901 0.06017 = 0.08575 0.01038 -0.00076 -0.01695 C35C 1 0.483684 -0.137120 0.377026 -31.00000 0.04860 0.09727 = 0.13235 -0.00625 -0.00345 -0.03425 AFIX 33 H35L 2 0.483037 -0.181086 0.426835 -31.00000 -1.50000 H35M 2 0.420627 -0.103605 0.386975 -31.00000 -1.50000 H35N 2 0.482685 -0.158563 0.306487 -31.00000 -1.50000 AFIX 0 PART 0 B36A 3 1.006498 0.138837 0.248957 11.00000 0.04321 0.05046 = 0.06017 0.01022 -0.00465 -0.00696 PART 1 41 F1E 6 0.979994 0.072299 0.307737 41.00000 0.05806 0.05476 = 0.07552 0.01466 0.01116 -0.01198 F2E 6 0.997457 0.118662 0.141609 41.00000 0.07103 0.10183 = 0.05363 -0.00532 -0.01813 -0.00443 F3E 6 0.942038 0.202306 0.266968 41.00000 0.07886 0.05093 = 0.10792 -0.01230 0.01255 0.01542 F4E 6 1.115492 0.153823 0.267923 41.00000 0.03946 0.07897 = 0.04911 -0.00602 -0.00582 -0.02064 PART 2 51 SAME 0.02 F1E > F4E F5E 6 0.971871 0.067297 0.263638 51.00000 0.06287 0.04604 = 0.07209 -0.00289 0.01088 -0.02123 F6E 6 0.956994 0.182379 0.181335 51.00000 0.08875 0.09636 = 0.09064 0.02490 -0.02175 0.01317 F7E 6 0.978188 0.182720 0.351695 51.00000 0.06191 0.05040 = 0.08168 -0.01644 0.02123 0.00163 F8E 6 1.114027 0.145246 0.246493 51.00000 0.04127 0.08116 = 0.06006 -0.00441 0.01561 -0.01728 PART 3 61 SAME 0.02 F1E > F4E F9E 6 0.978231 0.133124 0.357532 61.00000 0.06636 0.06982 = 0.07365 0.00846 0.02153 -0.00272 F10E 6 0.981357 0.072453 0.198744 61.00000 0.06191 0.05578 = 0.07533 0.00545 -0.01430 0.00148 F11E 6 0.923524 0.197745 0.216425 61.00000 0.06605 0.06761 = 0.06721 -0.01257 0.00921 0.02248 F12E 6 1.099617 0.165058 0.237715 61.00000 0.05131 0.07728 = 0.06598 0.00660 0.00790 -0.01221 PART 0 AFIX 66 N1B 4 0.187817 0.529938 0.620192 11.00000 0.02109 0.03013 = 0.02305 -0.00649 -0.00017 0.00099 C2B 1 0.152256 0.580961 0.697049 11.00000 0.02714 0.02768 = 0.02320 -0.00666 0.00291 -0.00506 C3B 1 0.060316 0.625832 0.680839 11.00000 0.02747 0.02790 = 0.03496 -0.00418 0.00778 0.00128 AFIX 43 H3B 2 0.036012 0.660704 0.733368 11.00000 -1.20000 AFIX 65 C4B 1 0.003937 0.619679 0.587771 11.00000 0.02380 0.02403 = 0.03758 -0.00284 0.00668 0.00296 C5B 1 0.039497 0.568656 0.510912 11.00000 0.02684 0.03345 = 0.02336 -0.00338 0.00018 0.00251 AFIX 43 H5B 2 0.000964 0.564451 0.447305 11.00000 -1.20000 AFIX 65 C6B 1 0.131436 0.523785 0.527121 11.00000 0.02604 0.02332 = 0.02488 -0.00170 0.00163 0.00253 AFIX 66 C7B 1 -0.091739 0.671729 0.569852 11.00000 0.02272 0.03322 = 0.04750 0.01053 0.00763 0.00532 C8B 1 -0.103106 0.740773 0.627888 11.00000 0.03924 0.03353 = 0.06796 0.00586 0.01580 0.01131 AFIX 43 H8B 2 -0.049536 0.755386 0.677060 11.00000 -1.20000 AFIX 65 C9B 1 -0.192855 0.788434 0.613979 11.00000 0.04633 0.03715 = 0.08041 0.01735 0.02485 0.01152 AFIX 43 H9B 2 -0.200623 0.835622 0.653644 11.00000 -1.20000 AFIX 65 C10B 1 -0.271237 0.767052 0.542034 11.00000 0.05083 0.04993 = 0.07251 0.02703 0.01688 0.02277 AFIX 43 H10B 2 -0.332577 0.799626 0.532528 11.00000 -1.20000 AFIX 65 C11B 1 -0.259871 0.698008 0.483997 11.00000 0.03871 0.06969 = 0.05877 0.01443 0.00021 0.01510 AFIX 43 H11B 2 -0.313442 0.683395 0.434825 11.00000 -1.20000 AFIX 65 C12B 1 -0.170123 0.650346 0.497905 11.00000 0.03258 0.06136 = 0.05270 0.00354 0.00397 0.01705 AFIX 43 H12B 2 -0.162355 0.603158 0.458240 11.00000 -1.20000 AFIX 66 C13B 1 0.208733 0.586125 0.797495 11.00000 0.03210 0.03628 = 0.03089 -0.00746 -0.00266 -0.00372 C14B 1 0.179471 0.537124 0.878996 11.00000 0.06011 0.05019 = 0.03369 -0.00734 -0.00210 -0.01240 AFIX 43 H14B 2 0.127156 0.496919 0.868324 11.00000 -1.20000 AFIX 65 C15B 1 0.226752 0.546948 0.976110 11.00000 0.06708 0.08344 = 0.03736 0.00074 -0.00707 -0.00607 AFIX 43 H15B 2 0.206752 0.513458 1.031812 11.00000 -1.20000 AFIX 65 C16B 1 0.303295 0.605775 0.991725 11.00000 0.05500 0.07908 = 0.04472 -0.02261 -0.01788 -0.00332 AFIX 43 H16B 2 0.335609 0.612489 1.058099 11.00000 -1.20000 AFIX 65 C17B 1 0.332559 0.654776 0.910226 11.00000 0.04242 0.06586 = 0.05717 -0.02490 -0.01307 -0.00464 AFIX 43 H17B 2 0.384874 0.694981 0.920899 11.00000 -1.20000 AFIX 65 C18B 1 0.285279 0.644952 0.813111 11.00000 0.02977 0.04794 = 0.03979 -0.01404 -0.00343 -0.01150 AFIX 43 H18B 2 0.305280 0.678442 0.757409 11.00000 -1.20000 AFIX 66 C19B 1 0.170421 0.472637 0.444645 11.00000 0.02418 0.03158 = 0.02294 -0.00611 -0.00434 0.00285 C20B 1 0.115921 0.402230 0.424052 11.00000 0.04125 0.04675 = 0.04702 -0.01970 0.00573 -0.00744 AFIX 43 H20B 2 0.060563 0.385291 0.468498 11.00000 -1.20000 AFIX 65 C21B 1 0.142416 0.356607 0.338429 11.00000 0.05296 0.06575 = 0.05815 -0.03867 0.00721 -0.01506 AFIX 43 H21B 2 0.105167 0.308487 0.324355 11.00000 -1.20000 AFIX 65 C22B 1 0.223412 0.381390 0.273399 11.00000 0.05014 0.07703 = 0.04802 -0.03347 0.00614 0.00500 AFIX 43 H22B 2 0.241520 0.350209 0.214879 11.00000 -1.20000 AFIX 65 C23B 1 0.277914 0.451797 0.293991 11.00000 0.03606 0.06318 = 0.03794 -0.01465 0.00861 0.01002 AFIX 43 H23B 2 0.333271 0.468735 0.249545 11.00000 -1.20000 AFIX 65 C24B 1 0.251419 0.497421 0.379613 11.00000 0.03179 0.03624 = 0.03076 -0.00518 -0.00074 0.00611 AFIX 43 H24B 2 0.288669 0.545541 0.393687 11.00000 -1.20000 AFIX 0 PART 1 21 C25B 1 0.283716 0.478712 0.638874 21.00000 0.02674 0.02866 = 0.02835 0.00038 -0.00009 0.00062 AFIX 13 H25B 2 0.298811 0.486692 0.714362 21.00000 -1.20000 AFIX 0 C26B 1 0.266582 0.390961 0.631348 21.00000 0.03109 0.03331 = 0.03811 0.00548 -0.00523 0.00352 AFIX 23 H26E 2 0.294295 0.372381 0.564151 21.00000 -1.20000 H26F 2 0.188811 0.380446 0.631358 21.00000 -1.20000 AFIX 0 C27B 1 0.318918 0.341985 0.717385 21.00000 0.04092 0.04198 = 0.03877 0.01424 -0.00977 0.00071 AFIX 23 H27E 2 0.281731 0.352447 0.783121 21.00000 -1.20000 H27F 2 0.310685 0.284741 0.701078 21.00000 -1.20000 AFIX 0 C28B 1 0.434054 0.360437 0.731269 21.00000 0.04175 0.05457 = 0.04263 0.01756 -0.00149 0.00956 O29B 5 0.470626 0.418018 0.780235 21.00000 0.04477 0.07742 = 0.04033 0.00717 -0.01410 -0.01051 O30B 5 0.493446 0.307194 0.677655 21.00000 0.06061 0.07265 = 0.06917 0.01764 0.01047 0.02732 C31B 1 0.608910 0.327262 0.668463 21.00000 0.05496 0.11342 = 0.09186 0.03975 0.01230 0.02634 AFIX 33 H31G 2 0.644861 0.285666 0.628806 21.00000 -1.50000 H31H 2 0.616269 0.378407 0.632843 21.00000 -1.50000 H31I 2 0.641474 0.330900 0.737701 21.00000 -1.50000 AFIX 0 C32B 1 0.384231 0.510518 0.588838 21.00000 0.02534 0.03466 = 0.04521 0.00833 -0.00106 0.00556 O33B 5 0.450185 0.467463 0.551542 21.00000 0.03833 0.04617 = 0.04964 0.00464 0.00780 0.00671 O34B 5 0.388504 0.589983 0.586634 21.00000 0.02799 0.03601 = 0.04934 0.00872 0.00274 -0.00114 C35B 1 0.490840 0.622968 0.552815 21.00000 0.03943 0.04700 = 0.08771 0.00924 0.01824 -0.00508 AFIX 33 H35D 2 0.487161 0.681210 0.553428 21.00000 -1.50000 H35E 2 0.548001 0.605203 0.599933 21.00000 -1.50000 H35F 2 0.505651 0.604502 0.482515 21.00000 -1.50000 AFIX 0 PART 2 -21 C25D 1 0.282770 0.481362 0.643258 -21.00000 0.02913 0.03010 = 0.02999 0.00022 0.00033 0.00033 AFIX 13 H25D 2 0.298195 0.458028 0.573856 -21.00000 -1.20000 AFIX 0 C26D 1 0.262092 0.408659 0.705776 -21.00000 0.03736 0.03804 = 0.03667 0.01342 -0.00059 -0.00068 AFIX 23 H26G 2 0.184125 0.402750 0.714765 -21.00000 -1.20000 H26H 2 0.295088 0.415369 0.775292 -21.00000 -1.20000 AFIX 0 C27D 1 0.305892 0.332796 0.656462 -21.00000 0.05126 0.04371 = 0.05123 0.01389 -0.00148 0.00697 AFIX 23 H27G 2 0.290984 0.286067 0.700617 -21.00000 -1.20000 H27H 2 0.272516 0.324018 0.587507 -21.00000 -1.20000 AFIX 0 C28D 1 0.425379 0.345001 0.646624 -21.00000 0.05718 0.06692 = 0.06915 0.01392 0.00094 0.01622 O29D 5 0.458002 0.377536 0.565263 -21.00000 0.06952 0.07068 = 0.09052 0.01434 0.01812 0.01634 O30D 5 0.502078 0.321120 0.712516 -21.00000 0.05826 0.07496 = 0.07423 0.01709 0.00137 0.01521 C31D 1 0.612743 0.349992 0.706548 -21.00000 0.05407 0.09063 = 0.09419 0.01444 0.00881 0.02348 AFIX 33 H31J 2 0.655939 0.325297 0.761600 -21.00000 -1.50000 H31K 2 0.642169 0.335972 0.639066 -21.00000 -1.50000 H31L 2 0.613819 0.407933 0.715002 -21.00000 -1.50000 AFIX 0 C32D 1 0.383570 0.525427 0.666473 -21.00000 0.02457 0.03540 = 0.03724 -0.00663 -0.00451 0.00070 O33D 5 0.448478 0.503553 0.727902 -21.00000 0.04431 0.04690 = 0.04847 -0.00160 -0.00470 0.00064 O34D 5 0.393332 0.583557 0.609010 -21.00000 0.02407 0.03774 = 0.04745 -0.00378 -0.00172 -0.00434 C35D 1 0.489860 0.634601 0.597930 -21.00000 0.03287 0.04080 = 0.07212 -0.00596 0.00283 -0.00988 AFIX 137 H35G 2 0.477076 0.686446 0.630183 -21.00000 -1.50000 H35H 2 0.504852 0.642073 0.524324 -21.00000 -1.50000 H35I 2 0.551100 0.608835 0.631999 -21.00000 -1.50000 AFIX 0 PART 0 B36B 3 -0.020161 0.356250 0.743913 11.00000 0.04686 0.04377 = 0.04701 0.00459 -0.01593 -0.00271 PART 1 71 F1F 6 -0.006276 0.436390 0.708568 71.00000 0.06917 0.03995 = 0.04740 0.00186 -0.00058 -0.01204 F2F 6 -0.000160 0.306739 0.659164 71.00000 0.07902 0.05540 = 0.04940 -0.00102 0.00172 0.00246 F3F 6 0.069001 0.338214 0.809397 71.00000 0.06617 0.08427 = 0.06416 0.01622 -0.03504 -0.00420 F4F 6 -0.116649 0.343797 0.777902 71.00000 0.04157 0.06183 = 0.05542 0.00152 0.00917 -0.00269 PART 2 81 SAME 0.02 F1F > F4F F5F 6 0.005628 0.433856 0.744309 81.00000 0.06351 0.04205 = 0.07121 0.00157 -0.01501 -0.01216 F6F 6 -0.012895 0.329242 0.639295 81.00000 0.05813 0.06444 = 0.03635 0.00583 -0.00708 0.01712 F7F 6 0.039300 0.304379 0.796517 81.00000 0.06960 0.06198 = 0.06655 -0.00244 -0.02704 0.01271 F8F 6 -0.134233 0.348952 0.752469 81.00000 0.04251 0.05367 = 0.05044 -0.00035 -0.00418 0.00088 PART 3 91 F9F 6 -0.000012 0.416910 0.675884 91.00000 0.06245 0.05157 = 0.05160 0.00780 -0.00541 -0.01080 F10F 6 0.026505 0.299328 0.709209 91.00000 0.05723 0.05577 = 0.05593 0.00730 -0.01638 0.01054 F11F 6 -0.004469 0.367737 0.868801 91.00000 0.05352 0.06416 = 0.05167 0.00560 -0.02372 -0.00412 F12F 6 -0.100381 0.334327 0.806267 91.00000 0.04510 0.05615 = 0.04838 0.00819 -0.01332 -0.00169 PART 0 HKLF 4 REM A19136O_007 in Pn REM wR2 = 0.2992, GooF = S = 1.036, Restrained GooF = 1.038 for all data REM R1 = 0.0998 for 7960 Fo > 4sig(Fo) and 0.1604 for all 13233 data REM 976 parameters refined using 1756 restraints END WGHT 0.1408 3.5800 REM Highest difference peak 0.563, deepest hole -0.432, 1-sigma level 0.077 Q1 1 0.5168 0.1161 0.4169 11.00000 0.05 0.56 Q2 1 0.5231 0.1189 0.4533 11.00000 0.05 0.56 Q3 1 0.4661 0.2543 0.6384 11.00000 0.05 0.50 Q4 1 0.1605 0.5260 0.5712 11.00000 0.05 0.49 Q5 1 0.8175 -0.0239 0.4452 11.00000 0.05 0.45 Q6 1 1.2310 -0.2648 0.4562 11.00000 0.05 0.43 Q7 1 1.0022 -0.1255 0.4372 11.00000 0.05 0.43 Q8 1 0.9204 -0.0511 0.4788 11.00000 0.05 0.41 Q9 1 1.1232 -0.1615 0.5126 11.00000 0.05 0.40 Q10 1 -0.0182 0.6310 0.5764 11.00000 0.05 0.39 Q11 1 0.0407 0.6192 0.6424 11.00000 0.05 0.39 Q12 1 1.2248 -0.2089 0.5197 11.00000 0.05 0.38 Q13 1 0.4853 0.5063 0.6886 11.00000 0.05 0.35 Q14 1 0.7181 -0.0488 0.0340 11.00000 0.05 0.35 Q15 1 -0.2197 0.7719 0.5541 11.00000 0.05 0.33 Q16 1 0.9423 -0.1191 0.3754 11.00000 0.05 0.32 Q17 1 0.4671 0.1854 0.3220 11.00000 0.05 0.32 Q18 1 -0.0069 0.4153 0.8425 11.00000 0.05 0.32 Q19 1 -0.1349 0.7427 0.5799 11.00000 0.05 0.31 Q20 1 1.1607 -0.2795 0.3794 11.00000 0.05 0.31 Q21 1 0.4293 0.4945 0.7631 11.00000 0.05 0.31 Q22 1 0.3866 0.2291 0.4001 11.00000 0.05 0.30 Q23 1 0.1841 0.5824 0.7502 11.00000 0.05 0.29 Q24 1 0.4892 0.0796 0.5035 11.00000 0.05 0.29 Q25 1 0.5376 0.1361 0.2769 11.00000 0.05 0.29 Q26 1 0.0772 0.5547 0.5247 11.00000 0.05 0.29 Q27 1 1.0746 -0.2408 0.3722 11.00000 0.05 0.27 Q28 1 0.6591 -0.1486 0.1463 11.00000 0.05 0.27 Q29 1 0.5763 -0.2381 0.1286 11.00000 0.05 0.27 Q30 1 0.3828 0.3101 0.6218 11.00000 0.05 0.27 Q31 1 0.4851 0.0876 0.2232 11.00000 0.05 0.27 Q32 1 -0.1214 0.6452 0.5408 11.00000 0.05 0.27 Q33 1 1.0633 0.1515 0.1776 11.00000 0.05 0.27 Q34 1 0.7968 -0.0856 0.2568 11.00000 0.05 0.26 Q35 1 -0.1840 0.6002 0.5033 11.00000 0.05 0.26 Q36 1 0.4373 0.3702 0.5156 11.00000 0.05 0.26 Q37 1 0.5226 0.6361 0.6929 11.00000 0.05 0.26 Q38 1 0.1402 0.4334 0.8904 11.00000 0.05 0.26 Q39 1 0.0831 0.6496 0.5299 11.00000 0.05 0.26 Q40 1 0.4257 -0.0947 0.3054 11.00000 0.05 0.26 ; _shelx_res_checksum 55395 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1A N 0.7869(2) -0.0303(2) 0.3860(3) 0.0287(11) Uani 1 1 d G U . . . C2A C 0.8404(3) -0.0181(2) 0.4796(3) 0.0278(12) Uani 1 1 d G U . A . C3A C 0.9347(3) -0.0588(3) 0.5013(3) 0.0306(13) Uani 1 1 d G U . A . H3A H 0.971249 -0.050420 0.565236 0.037 Uiso 1 1 calc R U . . . C4A C 0.9755(3) -0.1118(3) 0.4293(3) 0.0312(13) Uani 1 1 d G U . A . C5A C 0.9220(3) -0.1241(2) 0.3357(3) 0.0317(13) Uani 1 1 d G U . A . H5A H 0.949872 -0.160296 0.286493 0.038 Uiso 1 1 calc R U . . . C6A C 0.8277(3) -0.0833(3) 0.3140(2) 0.0324(13) Uani 1 1 d G U . A . C7A C 1.0778(3) -0.1557(3) 0.4547(4) 0.0401(15) Uani 1 1 d G U . . . C8A C 1.1570(5) -0.1171(3) 0.5120(5) 0.068(2) Uani 1 1 d G U . A . H8A H 1.145897 -0.064110 0.535296 0.081 Uiso 1 1 calc R U . . . C9A C 1.2523(4) -0.1559(4) 0.5353(5) 0.082(3) Uani 1 1 d G U . A . H9A H 1.306356 -0.129508 0.574468 0.099 Uiso 1 1 calc R U . . . C10A C 1.2684(4) -0.2334(4) 0.5012(6) 0.078(3) Uani 1 1 d G U . A . H10A H 1.333593 -0.259911 0.517141 0.094 Uiso 1 1 calc R U . . . C11A C 1.1893(5) -0.2720(3) 0.4439(6) 0.072(2) Uani 1 1 d G U . A . H11A H 1.200374 -0.324919 0.420641 0.087 Uiso 1 1 calc R U . . . C12A C 1.0940(4) -0.2331(3) 0.4206(5) 0.055(2) Uani 1 1 d G U . A . H12A H 1.039915 -0.259523 0.381467 0.066 Uiso 1 1 calc R U . . . C13A C 0.7990(4) 0.0359(3) 0.5580(3) 0.0317(13) Uani 1 1 d G U . . . C14A C 0.7192(4) 0.0111(2) 0.6244(4) 0.0398(16) Uani 1 1 d G U . A . H14A H 0.686281 -0.039315 0.614801 0.048 Uiso 1 1 calc R U . . . C15A C 0.6874(5) 0.0602(3) 0.7050(4) 0.057(2) Uani 1 1 d G U . A . H15A H 0.632875 0.043325 0.750338 0.069 Uiso 1 1 calc R U . . . C16A C 0.7355(5) 0.1340(3) 0.7191(5) 0.068(2) Uani 1 1 d G U . A . H16A H 0.713853 0.167580 0.774080 0.082 Uiso 1 1 calc R U . . . C17A C 0.8154(5) 0.1588(3) 0.6526(5) 0.065(2) Uani 1 1 d G U . A . H17A H 0.848237 0.209196 0.662284 0.078 Uiso 1 1 calc R U . . . C18A C 0.8471(4) 0.1097(3) 0.5721(4) 0.0483(18) Uani 1 1 d G U . A . H18A H 0.901645 0.126557 0.526746 0.058 Uiso 1 1 calc R U . . . C19A C 0.7772(5) -0.0941(4) 0.2114(3) 0.0454(17) Uani 1 1 d G U . . . C20A C 0.6940(5) -0.1476(4) 0.1954(4) 0.054(2) Uani 1 1 d G U . A . H20A H 0.663137 -0.174102 0.252619 0.065 Uiso 1 1 calc R U . . . C21A C 0.6560(5) -0.1623(4) 0.0957(5) 0.072(3) Uani 1 1 d G U . A . H21A H 0.599105 -0.198921 0.084722 0.087 Uiso 1 1 calc R U . . . C22A C 0.7011(7) -0.1235(5) 0.0119(4) 0.091(3) Uani 1 1 d G U . A . H22A H 0.675115 -0.133614 -0.056233 0.109 Uiso 1 1 calc R U . . . C23A C 0.7843(7) -0.0700(5) 0.0279(4) 0.097(3) Uani 1 1 d G U . A . H23A H 0.815156 -0.043489 -0.029292 0.116 Uiso 1 1 calc R U . . . C24A C 0.8223(5) -0.0553(4) 0.1277(4) 0.075(3) Uani 1 1 d G U . A . H24A H 0.879189 -0.018669 0.138605 0.090 Uiso 1 1 calc R U . . . C25A C 0.699(3) 0.017(4) 0.368(5) 0.043(3) Uani 0.141(7) 1 d D U P A 1 H25A H 0.715010 0.058020 0.422457 0.051 Uiso 0.141(7) 1 calc R U P A 1 C26A C 0.698(5) 0.074(3) 0.275(4) 0.050(4) Uani 0.141(7) 1 d D U P A 1 H26A H 0.765532 0.068196 0.236889 0.061 Uiso 0.141(7) 1 calc R U P A 1 H26B H 0.637985 0.060896 0.228112 0.061 Uiso 0.141(7) 1 calc R U P A 1 C27A C 0.687(7) 0.158(3) 0.314(4) 0.060(4) Uani 0.141(7) 1 d D U P A 1 H27A H 0.760728 0.177528 0.302440 0.072 Uiso 0.141(7) 1 calc R U P A 1 H27B H 0.644883 0.181246 0.256118 0.072 Uiso 0.141(7) 1 calc R U P A 1 C28A C 0.655(4) 0.209(2) 0.400(3) 0.075(4) Uani 0.141(7) 1 d D U P A 1 O29A O 0.720(5) 0.221(4) 0.475(4) 0.105(9) Uani 0.141(7) 1 d D U P A 1 O30A O 0.570(4) 0.254(3) 0.410(4) 0.084(4) Uani 0.141(7) 1 d D U P A 1 C31A C 0.581(8) 0.279(5) 0.517(4) 0.107(9) Uani 0.141(7) 1 d D U P A 1 H31A H 0.520766 0.313428 0.534903 0.161 Uiso 0.141(7) 1 calc R U P A 1 H31B H 0.580677 0.231858 0.562348 0.161 Uiso 0.141(7) 1 calc R U P A 1 H31C H 0.647960 0.307904 0.527153 0.161 Uiso 0.141(7) 1 calc R U P A 1 C32A C 0.595(3) -0.013(2) 0.414(4) 0.051(3) Uani 0.141(7) 1 d D U P A 1 O33A O 0.533(3) 0.038(3) 0.449(4) 0.063(9) Uani 0.141(7) 1 d D U P A 1 O34A O 0.586(5) -0.089(3) 0.412(5) 0.057(4) Uani 0.141(7) 1 d D U P A 1 C35A C 0.494(5) -0.134(3) 0.451(7) 0.065(8) Uani 0.141(7) 1 d D U P A 1 H35A H 0.506632 -0.190682 0.440899 0.097 Uiso 0.141(7) 1 calc R U P A 1 H35B H 0.485275 -0.122528 0.524597 0.097 Uiso 0.141(7) 1 calc R U P A 1 H35C H 0.429553 -0.117696 0.412573 0.097 Uiso 0.141(7) 1 calc R U P A 1 C25C C 0.6901(6) 0.0208(6) 0.3635(9) 0.0341(16) Uani 0.859(7) 1 d D U P A 2 H25C H 0.671001 0.043038 0.432599 0.041 Uiso 0.859(7) 1 calc R U P A 2 C26C C 0.7209(8) 0.0940(6) 0.3001(10) 0.054(2) Uani 0.859(7) 1 d D U P A 2 H26C H 0.783281 0.119544 0.334409 0.065 Uiso 0.859(7) 1 calc R U P A 2 H26D H 0.744103 0.075803 0.231124 0.065 Uiso 0.859(7) 1 calc R U P A 2 C27C C 0.6362(10) 0.1559(7) 0.2848(9) 0.060(2) Uani 0.859(7) 1 d D U P A 2 H27C H 0.668544 0.202071 0.249348 0.072 Uiso 0.859(7) 1 calc R U P A 2 H27D H 0.580652 0.133844 0.237750 0.072 Uiso 0.859(7) 1 calc R U P A 2 C28C C 0.5832(9) 0.1852(6) 0.3799(8) 0.064(2) Uani 0.859(7) 1 d D U P A 2 O29C O 0.6130(11) 0.1725(7) 0.4660(8) 0.115(4) Uani 0.859(7) 1 d D U P A 2 O30C O 0.5085(7) 0.2357(5) 0.3594(6) 0.075(2) Uani 0.859(7) 1 d D U P A 2 C31C C 0.4524(15) 0.2729(10) 0.4405(11) 0.107(5) Uani 0.859(7) 1 d D U P A 2 H31D H 0.398806 0.309201 0.411094 0.160 Uiso 0.859(7) 1 calc R U P A 2 H31E H 0.416935 0.232298 0.482222 0.160 Uiso 0.859(7) 1 calc R U P A 2 H31F H 0.502634 0.302924 0.484207 0.160 Uiso 0.859(7) 1 calc R U P A 2 C32C C 0.5941(7) -0.0273(5) 0.3320(8) 0.052(2) Uani 0.859(7) 1 d D U P A 2 O33C O 0.5343(6) -0.0076(6) 0.2640(8) 0.083(3) Uani 0.859(7) 1 d D U P A 2 O34C O 0.5810(9) -0.0891(6) 0.3932(9) 0.062(2) Uani 0.859(7) 1 d D U P A 2 C35C C 0.4837(11) -0.1371(8) 0.3770(15) 0.093(4) Uani 0.859(7) 1 d D U P A 2 H35L H 0.483037 -0.181086 0.426835 0.139 Uiso 0.859(7) 1 calc R U P A 2 H35M H 0.420627 -0.103605 0.386975 0.139 Uiso 0.859(7) 1 calc R U P A 2 H35N H 0.482685 -0.158563 0.306487 0.139 Uiso 0.859(7) 1 calc R U P A 2 B36A B 1.0065(7) 0.1388(5) 0.2490(7) 0.0513(19) Uani 1 1 d D U . . . F1E F 0.9800(16) 0.0723(9) 0.3077(13) 0.063(4) Uani 0.482(13) 1 d D U P B 1 F2E F 0.9975(11) 0.1187(10) 0.1416(8) 0.076(4) Uani 0.482(13) 1 d D U P B 1 F3E F 0.9420(12) 0.2023(7) 0.2670(17) 0.079(4) Uani 0.482(13) 1 d D U P B 1 F4E F 1.1155(11) 0.154(2) 0.268(2) 0.056(5) Uani 0.482(13) 1 d D U P B 1 F5E F 0.972(2) 0.0673(11) 0.2636(19) 0.060(5) Uani 0.382(14) 1 d D U P B 2 F6E F 0.9570(19) 0.1824(14) 0.1813(18) 0.092(5) Uani 0.382(14) 1 d D U P B 2 F7E F 0.9782(13) 0.1827(10) 0.3517(14) 0.064(4) Uani 0.382(14) 1 d D U P B 2 F8E F 1.1140(17) 0.145(3) 0.246(3) 0.061(6) Uani 0.382(14) 1 d D U P B 2 F9E F 0.978(3) 0.133(3) 0.358(3) 0.070(6) Uani 0.145(12) 1 d D U P B 3 F10E F 0.981(3) 0.072(2) 0.199(4) 0.064(6) Uani 0.145(12) 1 d D U P B 3 F11E F 0.924(4) 0.198(3) 0.216(4) 0.067(6) Uani 0.145(12) 1 d D U P B 3 F12E F 1.100(4) 0.165(4) 0.238(5) 0.065(6) Uani 0.145(12) 1 d D U P B 3 N1B N 0.1878(2) 0.5299(2) 0.6202(2) 0.0248(10) Uani 1 1 d G U . . . C2B C 0.1523(3) 0.5810(2) 0.6970(2) 0.0260(12) Uani 1 1 d G U . C . C3B C 0.0603(3) 0.6258(2) 0.6808(3) 0.0300(13) Uani 1 1 d G U . C . H3B H 0.036012 0.660704 0.733368 0.036 Uiso 1 1 calc R U . . . C4B C 0.0039(3) 0.6197(2) 0.5878(3) 0.0284(12) Uani 1 1 d G U . C . C5B C 0.0395(3) 0.5687(2) 0.5109(3) 0.0279(12) Uani 1 1 d G U . C . H5B H 0.000964 0.564451 0.447305 0.033 Uiso 1 1 calc R U . . . C6B C 0.1314(3) 0.5238(2) 0.5271(2) 0.0247(11) Uani 1 1 d G U . C . C7B C -0.0917(3) 0.6717(3) 0.5699(4) 0.0344(14) Uani 1 1 d G U . . . C8B C -0.1031(4) 0.7408(3) 0.6279(4) 0.0468(17) Uani 1 1 d G U . C . H8B H -0.049536 0.755386 0.677060 0.056 Uiso 1 1 calc R U . . . C9B C -0.1929(4) 0.7884(2) 0.6140(4) 0.0544(19) Uani 1 1 d G U . C . H9B H -0.200623 0.835622 0.653644 0.065 Uiso 1 1 calc R U . . . C10B C -0.2712(4) 0.7671(3) 0.5420(5) 0.058(2) Uani 1 1 d G U . C . H10B H -0.332577 0.799626 0.532528 0.069 Uiso 1 1 calc R U . . . C11B C -0.2599(4) 0.6980(3) 0.4840(4) 0.0557(19) Uani 1 1 d G U . C . H11B H -0.313442 0.683395 0.434825 0.067 Uiso 1 1 calc R U . . . C12B C -0.1701(4) 0.6503(3) 0.4979(4) 0.0488(17) Uani 1 1 d G U . C . H12B H -0.162355 0.603158 0.458240 0.059 Uiso 1 1 calc R U . . . C13B C 0.2087(4) 0.5861(3) 0.7975(3) 0.0331(13) Uani 1 1 d G U . . . C14B C 0.1795(4) 0.5371(3) 0.8790(4) 0.0480(18) Uani 1 1 d G U . C . H14B H 0.127156 0.496919 0.868324 0.058 Uiso 1 1 calc R U . . . C15B C 0.2268(5) 0.5469(3) 0.9761(3) 0.063(2) Uani 1 1 d G U . C . H15B H 0.206752 0.513458 1.031812 0.075 Uiso 1 1 calc R U . . . C16B C 0.3033(5) 0.6058(4) 0.9917(3) 0.060(2) Uani 1 1 d G U . C . H16B H 0.335609 0.612489 1.058099 0.072 Uiso 1 1 calc R U . . . C17B C 0.3326(4) 0.6548(3) 0.9102(4) 0.055(2) Uani 1 1 d G U . C . H17B H 0.384874 0.694981 0.920899 0.066 Uiso 1 1 calc R U . . . C18B C 0.2853(4) 0.6450(3) 0.8131(3) 0.0392(16) Uani 1 1 d G U . C . H18B H 0.305280 0.678442 0.757409 0.047 Uiso 1 1 calc R U . . . C19B C 0.1704(3) 0.4726(3) 0.4446(3) 0.0263(12) Uani 1 1 d G U . . . C20B C 0.1159(4) 0.4022(3) 0.4241(4) 0.0450(17) Uani 1 1 d G U . C . H20B H 0.060563 0.385291 0.468498 0.054 Uiso 1 1 calc R U . . . C21B C 0.1424(5) 0.3566(3) 0.3384(4) 0.059(2) Uani 1 1 d G U . C . H21B H 0.105167 0.308487 0.324355 0.071 Uiso 1 1 calc R U . . . C22B C 0.2234(5) 0.3814(3) 0.2734(4) 0.058(2) Uani 1 1 d G U . C . H22B H 0.241520 0.350209 0.214879 0.070 Uiso 1 1 calc R U . . . C23B C 0.2779(4) 0.4518(3) 0.2940(3) 0.0457(17) Uani 1 1 d G U . C . H23B H 0.333271 0.468735 0.249545 0.055 Uiso 1 1 calc R U . . . C24B C 0.2514(3) 0.4974(2) 0.3796(3) 0.0329(14) Uani 1 1 d G U . C . H24B H 0.288669 0.545541 0.393687 0.040 Uiso 1 1 calc R U . . . C25B C 0.2837(15) 0.4787(11) 0.6389(17) 0.0279(19) Uani 0.707(7) 1 d D U P C 1 H25B H 0.298811 0.486692 0.714362 0.034 Uiso 0.707(7) 1 calc R U P C 1 C26B C 0.2666(8) 0.3910(5) 0.6313(8) 0.0342(17) Uani 0.707(7) 1 d D U P C 1 H26E H 0.294295 0.372381 0.564151 0.041 Uiso 0.707(7) 1 calc R U P C 1 H26F H 0.188811 0.380446 0.631358 0.041 Uiso 0.707(7) 1 calc R U P C 1 C27B C 0.3189(8) 0.3420(7) 0.7174(9) 0.041(2) Uani 0.707(7) 1 d D U P C 1 H27E H 0.281731 0.352447 0.783121 0.049 Uiso 0.707(7) 1 calc R U P C 1 H27F H 0.310685 0.284741 0.701078 0.049 Uiso 0.707(7) 1 calc R U P C 1 C28B C 0.4341(8) 0.3604(6) 0.7313(8) 0.046(2) Uani 0.707(7) 1 d D U P C 1 O29B O 0.4706(7) 0.4180(5) 0.7802(6) 0.054(2) Uani 0.707(7) 1 d D U P C 1 O30B O 0.4934(11) 0.3072(8) 0.6777(9) 0.067(3) Uani 0.707(7) 1 d D U P C 1 C31B C 0.6089(15) 0.3273(15) 0.6685(16) 0.087(6) Uani 0.707(7) 1 d D U P C 1 H31G H 0.644861 0.285666 0.628806 0.130 Uiso 0.707(7) 1 calc R U P C 1 H31H H 0.616269 0.378407 0.632843 0.130 Uiso 0.707(7) 1 calc R U P C 1 H31I H 0.641474 0.330900 0.737701 0.130 Uiso 0.707(7) 1 calc R U P C 1 C32B C 0.3842(7) 0.5105(6) 0.5888(8) 0.0351(18) Uani 0.707(7) 1 d D U P C 1 O33B O 0.4502(6) 0.4675(5) 0.5515(6) 0.0446(18) Uani 0.707(7) 1 d . U P C 1 O34B O 0.3885(17) 0.5900(11) 0.5866(11) 0.038(3) Uani 0.707(7) 1 d . U P C 1 C35B C 0.4908(15) 0.6230(11) 0.5528(14) 0.058(4) Uani 0.707(7) 1 d . U P C 1 H35D H 0.487161 0.681210 0.553428 0.087 Uiso 0.707(7) 1 calc R U P C 1 H35E H 0.548001 0.605203 0.599933 0.087 Uiso 0.707(7) 1 calc R U P C 1 H35F H 0.505651 0.604502 0.482515 0.087 Uiso 0.707(7) 1 calc R U P C 1 C25D C 0.283(4) 0.481(3) 0.643(4) 0.030(3) Uani 0.293(7) 1 d D U P C 2 H25D H 0.298195 0.458028 0.573856 0.036 Uiso 0.293(7) 1 calc R U P C 2 C26D C 0.262(2) 0.4087(13) 0.7058(19) 0.037(3) Uani 0.293(7) 1 d D U P C 2 H26G H 0.184125 0.402750 0.714765 0.045 Uiso 0.293(7) 1 calc R U P C 2 H26H H 0.295088 0.415369 0.775292 0.045 Uiso 0.293(7) 1 calc R U P C 2 C27D C 0.306(2) 0.3328(14) 0.656(2) 0.049(3) Uani 0.293(7) 1 d D U P C 2 H27G H 0.290984 0.286067 0.700617 0.059 Uiso 0.293(7) 1 calc R U P C 2 H27H H 0.272516 0.324018 0.587507 0.059 Uiso 0.293(7) 1 calc R U P C 2 C28D C 0.425(2) 0.3450(13) 0.647(2) 0.064(3) Uani 0.293(7) 1 d D U P C 2 O29D O 0.458(2) 0.3775(15) 0.5653(19) 0.077(5) Uani 0.293(7) 1 d D U P C 2 O30D O 0.502(3) 0.321(2) 0.713(2) 0.069(4) Uani 0.293(7) 1 d D U P C 2 C31D C 0.613(3) 0.350(3) 0.707(4) 0.080(8) Uani 0.293(7) 1 d D U P C 2 H31J H 0.655939 0.325297 0.761600 0.119 Uiso 0.293(7) 1 calc R U P C 2 H31K H 0.642169 0.335972 0.639066 0.119 Uiso 0.293(7) 1 calc R U P C 2 H31L H 0.613819 0.407933 0.715002 0.119 Uiso 0.293(7) 1 calc R U P C 2 C32D C 0.3836(17) 0.5254(14) 0.6665(19) 0.032(3) Uani 0.293(7) 1 d D U P C 2 O33D O 0.4485(15) 0.5036(11) 0.7279(15) 0.047(4) Uani 0.293(7) 1 d . U P C 2 O34D O 0.393(4) 0.584(3) 0.609(3) 0.036(4) Uani 0.293(7) 1 d . U P C 2 C35D C 0.490(4) 0.635(3) 0.598(3) 0.049(7) Uani 0.293(7) 1 d . U P C 2 H35G H 0.477076 0.686446 0.630183 0.073 Uiso 0.293(7) 1 calc R U P C 2 H35H H 0.504852 0.642073 0.524324 0.073 Uiso 0.293(7) 1 calc R U P C 2 H35I H 0.551100 0.608835 0.631999 0.073 Uiso 0.293(7) 1 calc R U P C 2 B36B B -0.0202(8) 0.3563(6) 0.7439(8) 0.0460(18) Uani 1 1 d . U . . . F1F F -0.0063(19) 0.4364(10) 0.7086(16) 0.052(4) Uani 0.48(3) 1 d D U P D 1 F2F F 0.000(2) 0.3067(12) 0.6592(18) 0.061(4) Uani 0.48(3) 1 d D U P D 1 F3F F 0.0690(13) 0.3382(15) 0.8094(12) 0.072(4) Uani 0.48(3) 1 d D U P D 1 F4F F -0.1166(16) 0.3438(18) 0.7779(19) 0.053(5) Uani 0.48(3) 1 d D U P D 1 F5F F 0.006(2) 0.4339(14) 0.744(3) 0.059(5) Uani 0.36(3) 1 d D U P D 2 F6F F -0.013(2) 0.3292(17) 0.6393(16) 0.053(5) Uani 0.36(3) 1 d D U P D 2 F7F F 0.039(2) 0.3044(16) 0.7965(16) 0.066(5) Uani 0.36(3) 1 d D U P D 2 F8F F -0.134(2) 0.349(2) 0.752(2) 0.049(5) Uani 0.36(3) 1 d D U P D 2 F9F F 0.000(6) 0.417(4) 0.676(5) 0.055(6) Uani 0.114(10) 1 d . U P D 3 F10F F 0.027(4) 0.299(3) 0.709(5) 0.056(6) Uani 0.114(10) 1 d . U P D 3 F11F F -0.004(4) 0.368(3) 0.869(4) 0.057(5) Uani 0.114(10) 1 d . U P D 3 F12F F -0.100(6) 0.334(5) 0.806(5) 0.050(5) Uani 0.114(10) 1 d . U P D 3 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 N1A 0.024(2) 0.026(2) 0.036(3) 0.001(2) -0.002(2) 0.001(2) C2A 0.020(3) 0.032(3) 0.031(3) -0.003(2) 0.001(2) 0.001(2) C3A 0.023(3) 0.037(3) 0.032(3) -0.002(2) -0.001(2) 0.008(2) C4A 0.028(3) 0.036(3) 0.030(3) 0.008(2) 0.007(2) 0.004(2) C5A 0.035(3) 0.028(3) 0.032(3) -0.006(2) 0.007(2) -0.004(2) C6A 0.034(3) 0.031(3) 0.032(3) -0.001(2) 0.001(2) -0.006(2) C7A 0.033(3) 0.048(4) 0.039(3) 0.010(3) 0.015(3) 0.017(3) C8A 0.053(4) 0.106(6) 0.045(4) -0.016(4) -0.013(3) 0.039(4) C9A 0.053(5) 0.134(7) 0.059(5) -0.006(5) -0.009(4) 0.044(5) C10A 0.054(5) 0.098(6) 0.083(6) 0.039(5) 0.020(4) 0.040(5) C11A 0.064(5) 0.052(4) 0.102(6) 0.034(4) 0.035(4) 0.028(4) C12A 0.041(4) 0.042(4) 0.083(5) 0.020(4) 0.027(4) 0.013(3) C13A 0.025(3) 0.031(3) 0.039(3) -0.006(3) 0.002(2) 0.007(2) C14A 0.039(4) 0.036(3) 0.046(4) 0.000(3) 0.015(3) 0.005(3) C15A 0.051(5) 0.060(4) 0.061(5) -0.013(4) 0.020(4) 0.007(4) C16A 0.061(5) 0.067(5) 0.077(6) -0.038(4) 0.016(4) 0.005(4) C17A 0.057(5) 0.054(4) 0.083(6) -0.035(4) 0.007(4) -0.005(4) C18A 0.037(4) 0.042(4) 0.066(5) -0.014(3) 0.008(3) -0.005(3) C19A 0.048(4) 0.049(4) 0.039(3) -0.011(3) -0.011(3) -0.007(3) C20A 0.052(5) 0.045(4) 0.064(5) -0.010(4) -0.017(4) -0.002(3) C21A 0.071(6) 0.062(5) 0.082(6) -0.021(4) -0.036(5) -0.010(4) C22A 0.125(8) 0.085(7) 0.061(5) -0.014(5) -0.042(5) -0.012(6) C23A 0.147(9) 0.097(7) 0.046(5) -0.013(5) -0.022(5) -0.034(6) C24A 0.110(7) 0.083(6) 0.033(4) -0.003(4) -0.010(4) -0.038(5) C25A 0.031(6) 0.043(6) 0.054(6) 0.010(6) -0.004(5) 0.004(5) C26A 0.046(7) 0.050(6) 0.055(7) 0.018(6) -0.002(6) 0.007(6) C27A 0.063(7) 0.058(6) 0.058(7) 0.020(6) -0.003(7) 0.019(7) C28A 0.085(7) 0.079(7) 0.060(7) 0.014(6) 0.000(6) 0.031(7) O29A 0.120(17) 0.120(19) 0.075(15) -0.003(15) -0.016(14) 0.041(17) O30A 0.099(8) 0.087(8) 0.065(8) 0.010(8) 0.005(7) 0.039(7) C31A 0.138(17) 0.115(17) 0.069(13) 0.005(14) 0.013(15) 0.047(16) C32A 0.032(6) 0.052(6) 0.068(7) 0.010(6) -0.003(6) -0.001(6) O33A 0.041(16) 0.068(16) 0.08(2) 0.019(17) 0.009(15) 0.016(15) O34A 0.035(8) 0.056(7) 0.080(9) 0.008(8) -0.005(8) -0.007(7) C35A 0.033(14) 0.065(14) 0.095(17) -0.009(16) -0.014(15) -0.023(12) C25C 0.022(3) 0.037(3) 0.043(4) 0.009(3) -0.006(3) 0.003(3) C26C 0.049(5) 0.050(4) 0.064(5) 0.021(4) 0.001(4) 0.007(4) C27C 0.063(5) 0.057(5) 0.059(5) 0.018(4) 0.005(4) 0.015(4) C28C 0.075(5) 0.066(5) 0.051(4) 0.009(4) -0.011(4) 0.033(4) O29C 0.160(9) 0.121(8) 0.064(5) 0.002(5) -0.004(5) 0.069(7) O30C 0.085(5) 0.088(5) 0.051(4) 0.018(4) 0.010(4) 0.045(4) C31C 0.144(11) 0.108(10) 0.069(7) 0.015(7) 0.036(8) 0.059(9) C32C 0.030(4) 0.054(4) 0.071(5) 0.004(4) -0.010(4) 0.002(3) O33C 0.046(4) 0.081(5) 0.121(7) 0.001(5) -0.049(4) 0.013(4) O34C 0.039(4) 0.060(4) 0.086(6) 0.010(4) -0.001(4) -0.017(3) C35C 0.049(6) 0.097(9) 0.132(11) -0.006(9) -0.003(7) -0.034(6) B36A 0.043(4) 0.050(4) 0.060(5) 0.010(4) -0.005(4) -0.007(3) F1E 0.058(7) 0.055(6) 0.076(9) 0.015(7) 0.011(8) -0.012(5) F2E 0.071(7) 0.102(8) 0.054(6) -0.005(6) -0.018(5) -0.004(6) F3E 0.079(7) 0.051(6) 0.108(10) -0.012(7) 0.013(8) 0.015(5) F4E 0.039(6) 0.079(10) 0.049(10) -0.006(7) -0.006(5) -0.021(6) F5E 0.063(8) 0.046(6) 0.072(11) -0.003(7) 0.011(10) -0.021(6) F6E 0.089(9) 0.096(9) 0.091(9) 0.025(8) -0.022(8) 0.013(8) F7E 0.062(8) 0.050(8) 0.082(8) -0.016(7) 0.021(7) 0.002(7) F8E 0.041(7) 0.081(13) 0.060(13) -0.004(10) 0.016(7) -0.017(7) F9E 0.066(11) 0.070(12) 0.074(9) 0.008(10) 0.022(9) -0.003(12) F10E 0.062(11) 0.056(9) 0.075(12) 0.005(10) -0.014(12) 0.001(9) F11E 0.066(11) 0.068(11) 0.067(12) -0.013(11) 0.009(11) 0.022(10) F12E 0.051(9) 0.077(13) 0.066(13) 0.007(12) 0.008(10) -0.012(9) N1B 0.021(2) 0.030(2) 0.023(2) -0.0065(19) -0.0002(18) 0.0010(19) C2B 0.027(3) 0.028(3) 0.023(3) -0.007(2) 0.003(2) -0.005(2) C3B 0.027(3) 0.028(3) 0.035(3) -0.004(2) 0.008(2) 0.001(2) C4B 0.024(3) 0.024(3) 0.038(3) -0.003(2) 0.007(2) 0.003(2) C5B 0.027(3) 0.033(3) 0.023(3) -0.003(2) 0.000(2) 0.003(2) C6B 0.026(3) 0.023(3) 0.025(3) -0.002(2) 0.002(2) 0.003(2) C7B 0.023(3) 0.033(3) 0.047(3) 0.011(3) 0.008(2) 0.005(2) C8B 0.039(4) 0.034(3) 0.068(5) 0.006(3) 0.016(3) 0.011(3) C9B 0.046(4) 0.037(4) 0.080(5) 0.017(3) 0.025(4) 0.012(3) C10B 0.051(4) 0.050(4) 0.073(5) 0.027(4) 0.017(4) 0.023(4) C11B 0.039(4) 0.070(5) 0.059(5) 0.014(4) 0.000(3) 0.015(4) C12B 0.033(3) 0.061(4) 0.053(4) 0.004(3) 0.004(3) 0.017(3) C13B 0.032(3) 0.036(3) 0.031(3) -0.007(3) -0.003(2) -0.004(3) C14B 0.060(4) 0.050(4) 0.034(3) -0.007(3) -0.002(3) -0.012(3) C15B 0.067(5) 0.083(6) 0.037(4) 0.001(4) -0.007(4) -0.006(4) C16B 0.055(5) 0.079(5) 0.045(4) -0.023(4) -0.018(3) -0.003(4) C17B 0.042(4) 0.066(5) 0.057(4) -0.025(4) -0.013(3) -0.005(4) C18B 0.030(3) 0.048(4) 0.040(3) -0.014(3) -0.003(3) -0.012(3) C19B 0.024(3) 0.032(3) 0.023(3) -0.006(2) -0.004(2) 0.003(2) C20B 0.041(4) 0.047(4) 0.047(4) -0.020(3) 0.006(3) -0.007(3) C21B 0.053(5) 0.066(5) 0.058(5) -0.039(4) 0.007(4) -0.015(4) C22B 0.050(4) 0.077(5) 0.048(4) -0.033(4) 0.006(3) 0.005(4) C23B 0.036(4) 0.063(4) 0.038(4) -0.015(3) 0.009(3) 0.010(3) C24B 0.032(3) 0.036(3) 0.031(3) -0.005(3) -0.001(2) 0.006(3) C25B 0.027(2) 0.029(2) 0.028(2) 0.0004(13) -0.0001(13) 0.0006(13) C26B 0.031(4) 0.033(4) 0.038(4) 0.005(3) -0.005(3) 0.004(3) C27B 0.041(4) 0.042(4) 0.039(4) 0.014(4) -0.010(4) 0.001(4) C28B 0.042(4) 0.055(5) 0.043(4) 0.018(4) -0.001(4) 0.010(4) O29B 0.045(4) 0.077(5) 0.040(4) 0.007(4) -0.014(3) -0.011(4) O30B 0.061(5) 0.073(6) 0.069(6) 0.018(5) 0.010(5) 0.027(4) C31B 0.055(7) 0.113(13) 0.092(12) 0.040(10) 0.012(8) 0.026(8) C32B 0.025(3) 0.035(4) 0.045(4) 0.008(3) -0.001(3) 0.006(3) O33B 0.038(4) 0.046(4) 0.050(4) 0.005(3) 0.008(3) 0.007(3) O34B 0.028(4) 0.036(4) 0.049(6) 0.009(4) 0.003(5) -0.001(3) C35B 0.039(6) 0.047(8) 0.088(11) 0.009(8) 0.018(9) -0.005(5) C25D 0.029(3) 0.030(3) 0.030(3) 0.0002(14) 0.0003(14) 0.0003(14) C26D 0.037(6) 0.038(5) 0.037(6) 0.013(5) -0.001(5) -0.001(5) C27D 0.051(6) 0.044(6) 0.051(6) 0.014(6) -0.001(6) 0.007(6) C28D 0.057(6) 0.067(7) 0.069(7) 0.014(6) 0.001(6) 0.016(6) O29D 0.070(11) 0.071(11) 0.091(11) 0.014(9) 0.018(9) 0.016(9) O30D 0.058(6) 0.075(8) 0.074(8) 0.017(7) 0.001(7) 0.015(7) C31D 0.054(10) 0.091(16) 0.094(17) 0.014(15) 0.009(13) 0.023(12) C32D 0.025(5) 0.035(5) 0.037(6) -0.007(5) -0.005(5) 0.001(5) O33D 0.044(4) 0.047(5) 0.048(4) -0.002(3) -0.005(3) 0.001(3) O34D 0.024(6) 0.038(7) 0.047(8) -0.004(6) -0.002(7) -0.004(6) C35D 0.033(10) 0.041(12) 0.072(16) -0.006(12) 0.003(13) -0.010(9) B36B 0.047(4) 0.044(4) 0.047(4) 0.005(3) -0.016(3) -0.003(3) F1F 0.069(8) 0.040(6) 0.047(10) 0.002(6) -0.001(8) -0.012(6) F2F 0.079(9) 0.055(8) 0.049(8) -0.001(7) 0.002(7) 0.002(8) F3F 0.066(7) 0.084(10) 0.064(7) 0.016(7) -0.035(6) -0.004(7) F4F 0.042(8) 0.062(9) 0.055(13) 0.002(10) 0.009(8) -0.003(8) F5F 0.064(8) 0.042(6) 0.071(12) 0.002(8) -0.015(10) -0.012(6) F6F 0.058(8) 0.064(11) 0.036(7) 0.006(7) -0.007(6) 0.017(8) F7F 0.070(9) 0.062(9) 0.067(8) -0.002(7) -0.027(7) 0.013(7) F8F 0.043(7) 0.054(9) 0.050(11) 0.000(9) -0.004(7) 0.001(7) F9F 0.062(12) 0.052(11) 0.052(11) 0.008(10) -0.005(12) -0.011(11) F10F 0.057(12) 0.056(10) 0.056(11) 0.007(10) -0.016(11) 0.011(10) F11F 0.054(9) 0.064(9) 0.052(7) 0.006(8) -0.024(8) -0.004(8) F12F 0.045(9) 0.056(9) 0.048(9) 0.008(9) -0.013(7) -0.002(8) 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' 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 C25A N1A C2A 116(3) . . ? C25A N1A C6A 124(3) . . ? C2A N1A C6A 120.0 . . ? C2A N1A C25C 117.3(5) . . ? C6A N1A C25C 122.5(5) . . ? C3A C2A N1A 120.0 . . ? C3A C2A C13A 118.4(3) . . ? N1A C2A C13A 121.6(3) . . ? C4A C3A C2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C2A C3A H3A 120.0 . . ? C5A C4A C3A 120.0 . . ? C5A C4A C7A 120.9(3) . . ? C3A C4A C7A 119.1(3) . . ? C4A C5A C6A 120.0 . . ? C4A C5A H5A 120.0 . . ? C6A C5A H5A 120.0 . . ? C5A C6A N1A 120.0 . . ? C5A C6A C19A 118.3(4) . . ? N1A C6A C19A 121.6(4) . . ? C8A C7A C12A 120.0 . . ? C8A C7A C4A 119.0(4) . . ? C12A C7A C4A 121.0(4) . . ? C9A C8A C7A 120.0 . . ? C9A C8A H8A 120.0 . . ? C7A C8A H8A 120.0 . . ? C8A C9A C10A 120.0 . . ? C8A C9A H9A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A C11A 120.0 . . ? C9A C10A H10A 120.0 . . ? C11A C10A H10A 120.0 . . ? C12A C11A C10A 120.0 . . ? C12A C11A H11A 120.0 . . ? C10A C11A H11A 120.0 . . ? C11A C12A C7A 120.0 . . ? C11A C12A H12A 120.0 . . ? C7A C12A H12A 120.0 . . ? C14A C13A C18A 120.0 . . ? C14A C13A C2A 120.6(3) . . ? C18A C13A C2A 119.2(3) . . ? C15A C14A C13A 120.0 . . ? C15A C14A H14A 120.0 . . ? C13A C14A H14A 120.0 . . ? C14A C15A C16A 120.0 . . ? C14A C15A H15A 120.0 . . ? C16A C15A H15A 120.0 . . ? C15A C16A C17A 120.0 . . ? C15A C16A H16A 120.0 . . ? C17A C16A H16A 120.0 . . ? C18A C17A C16A 120.0 . . ? C18A C17A H17A 120.0 . . ? C16A C17A H17A 120.0 . . ? C17A C18A C13A 120.0 . . ? C17A C18A H18A 120.0 . . ? C13A C18A H18A 120.0 . . ? C20A C19A C24A 120.0 . . ? C20A C19A C6A 121.7(4) . . ? C24A C19A C6A 118.0(4) . . ? C21A C20A C19A 120.0 . . ? C21A C20A H20A 120.0 . . ? C19A C20A H20A 120.0 . . ? C20A C21A C22A 120.0 . . ? C20A C21A H21A 120.0 . . ? C22A C21A H21A 120.0 . . ? C23A C22A C21A 120.0 . . ? C23A C22A H22A 120.0 . . ? C21A C22A H22A 120.0 . . ? C22A C23A C24A 120.0 . . ? C22A C23A H23A 120.0 . . ? C24A C23A H23A 120.0 . . ? C23A C24A C19A 120.0 . . ? C23A C24A H24A 120.0 . . ? C19A C24A H24A 120.0 . . ? N1A C25A C32A 115(3) . . ? N1A C25A C26A 119(3) . . ? C32A C25A C26A 121.1(16) . . ? N1A C25A H25A 97.0 . . ? C32A C25A H25A 97.0 . . ? C26A C25A H25A 97.0 . . ? C27A C26A C25A 109(5) . . ? C27A C26A H26A 109.9 . . ? C25A C26A H26A 109.9 . . ? C27A C26A H26B 109.9 . . ? C25A C26A H26B 109.9 . . ? H26A C26A H26B 108.3 . . ? C28A C27A C26A 146(4) . . ? C28A C27A H27A 100.4 . . ? C26A C27A H27A 100.4 . . ? C28A C27A H27B 100.4 . . ? C26A C27A H27B 100.4 . . ? H27A C27A H27B 104.3 . . ? O29A C28A O30A 111(4) . . ? O29A C28A C27A 119(5) . . ? O30A C28A C27A 130(5) . . ? C28A O30A C31A 101(3) . . ? O30A C31A H31A 109.5 . . ? O30A C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? O30A C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? O33A C32A O34A 129(3) . . ? O33A C32A C25A 117(2) . . ? O34A C32A C25A 114(2) . . ? C32A O34A C35A 125(3) . . ? O34A C35A H35A 109.5 . . ? O34A C35A H35B 109.5 . . ? H35A C35A H35B 109.5 . . ? O34A C35A H35C 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C32C C25C N1A 112.6(7) . . ? C32C C25C C26C 119.7(7) . . ? N1A C25C C26C 110.7(7) . . ? C32C C25C H25C 104.0 . . ? N1A C25C H25C 104.0 . . ? C26C C25C H25C 104.0 . . ? C27C C26C C25C 116.5(9) . . ? C27C C26C H26C 108.2 . . ? C25C C26C H26C 108.2 . . ? C27C C26C H26D 108.2 . . ? C25C C26C H26D 108.2 . . ? H26C C26C H26D 107.3 . . ? C28C C27C C26C 116.4(10) . . ? C28C C27C H27C 108.2 . . ? C26C C27C H27C 108.2 . . ? C28C C27C H27D 108.2 . . ? C26C C27C H27D 108.2 . . ? H27C C27C H27D 107.4 . . ? O29C C28C O30C 122.0(10) . . ? O29C C28C C27C 125.1(10) . . ? O30C C28C C27C 112.3(9) . . ? C28C O30C C31C 120.4(9) . . ? O30C C31C H31D 109.5 . . ? O30C C31C H31E 109.5 . . ? H31D C31C H31E 109.5 . . ? O30C C31C H31F 109.5 . . ? H31D C31C H31F 109.5 . . ? H31E C31C H31F 109.5 . . ? O33C C32C O34C 125.4(9) . . ? O33C C32C C25C 122.9(8) . . ? O34C C32C C25C 111.5(8) . . ? C32C O34C C35C 117.1(11) . . ? O34C C35C H35L 109.5 . . ? O34C C35C H35M 109.5 . . ? H35L C35C H35M 109.5 . . ? O34C C35C H35N 109.5 . . ? H35L C35C H35N 109.5 . . ? H35M C35C H35N 109.5 . . ? F6E B36A F5E 117.9(17) . . ? F12E B36A F10E 117(3) . . ? F6E B36A F8E 114(2) . . ? F5E B36A F8E 114(2) . . ? F3E B36A F1E 112.9(13) . . ? F3E B36A F4E 114.0(15) . . ? F1E B36A F4E 106.6(15) . . ? F3E B36A F2E 108.2(12) . . ? F1E B36A F2E 108.8(11) . . ? F4E B36A F2E 106.0(13) . . ? F12E B36A F9E 112(3) . . ? F10E B36A F9E 111(3) . . ? F12E B36A F11E 112(3) . . ? F10E B36A F11E 105(3) . . ? F9E B36A F11E 98(2) . . ? F6E B36A F7E 101.2(15) . . ? F5E B36A F7E 103.5(13) . . ? F8E B36A F7E 102.7(18) . . ? C2B N1B C6B 120.0 . . ? C2B N1B C25D 118(2) . . ? C6B N1B C25D 122(2) . . ? C2B N1B C25B 120.3(9) . . ? C6B N1B C25B 119.6(9) . . ? C3B C2B N1B 120.0 . . ? C3B C2B C13B 119.2(3) . . ? N1B C2B C13B 120.8(3) . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C4B C3B H3B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B C7B 119.1(3) . . ? C5B C4B C7B 120.9(3) . . ? C4B C5B C6B 120.0 . . ? C4B C5B H5B 120.0 . . ? C6B C5B H5B 120.0 . . ? C5B C6B N1B 120.0 . . ? C5B C6B C19B 119.6(3) . . ? N1B C6B C19B 120.3(3) . . ? C8B C7B C12B 120.0 . . ? C8B C7B C4B 119.4(3) . . ? C12B C7B C4B 120.5(3) . . ? C7B C8B C9B 120.0 . . ? C7B C8B H8B 120.0 . . ? C9B C8B H8B 120.0 . . ? C10B C9B C8B 120.0 . . ? C10B C9B H9B 120.0 . . ? C8B C9B H9B 120.0 . . ? C11B C10B C9B 120.0 . . ? C11B C10B H10B 120.0 . . ? C9B C10B H10B 120.0 . . ? C10B C11B C12B 120.0 . . ? C10B C11B H11B 120.0 . . ? C12B C11B H11B 120.0 . . ? C11B C12B C7B 120.0 . . ? C11B C12B H12B 120.0 . . ? C7B C12B H12B 120.0 . . ? C14B C13B C18B 120.0 . . ? C14B C13B C2B 120.3(3) . . ? C18B C13B C2B 119.5(3) . . ? C15B C14B C13B 120.0 . . ? C15B C14B H14B 120.0 . . ? C13B C14B H14B 120.0 . . ? C14B C15B C16B 120.0 . . ? C14B C15B H15B 120.0 . . ? C16B C15B H15B 120.0 . . ? C15B C16B C17B 120.0 . . ? C15B C16B H16B 120.0 . . ? C17B C16B H16B 120.0 . . ? C18B C17B C16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C16B C17B H17B 120.0 . . ? C17B C18B C13B 120.0 . . ? C17B C18B H18B 120.0 . . ? C13B C18B H18B 120.0 . . ? C20B C19B C24B 120.0 . . ? C20B C19B C6B 118.2(3) . . ? C24B C19B C6B 121.3(3) . . ? C21B C20B C19B 120.0 . . ? C21B C20B H20B 120.0 . . ? C19B C20B H20B 120.0 . . ? C20B C21B C22B 120.0 . . ? C20B C21B H21B 120.0 . . ? C22B C21B H21B 120.0 . . ? C23B C22B C21B 120.0 . . ? C23B C22B H22B 120.0 . . ? C21B C22B H22B 120.0 . . ? C22B C23B C24B 120.0 . . ? C22B C23B H23B 120.0 . . ? C24B C23B H23B 120.0 . . ? C23B C24B C19B 120.0 . . ? C23B C24B H24B 120.0 . . ? C19B C24B H24B 120.0 . . ? C26B C25B N1B 116.4(11) . . ? C26B C25B C32B 116.0(17) . . ? N1B C25B C32B 113.4(10) . . ? C26B C25B H25B 102.8 . . ? N1B C25B H25B 102.8 . . ? C32B C25B H25B 102.8 . . ? C25B C26B C27B 115.2(11) . . ? C25B C26B H26E 108.5 . . ? C27B C26B H26E 108.5 . . ? C25B C26B H26F 108.5 . . ? C27B C26B H26F 108.5 . . ? H26E C26B H26F 107.5 . . ? C28B C27B C26B 112.5(8) . . ? C28B C27B H27E 109.1 . . ? C26B C27B H27E 109.1 . . ? C28B C27B H27F 109.1 . . ? C26B C27B H27F 109.1 . . ? H27E C27B H27F 107.8 . . ? O29B C28B O30B 124.9(12) . . ? O29B C28B C27B 125.2(10) . . ? O30B C28B C27B 109.8(11) . . ? C28B O30B C31B 115.4(14) . . ? O30B C31B H31G 109.5 . . ? O30B C31B H31H 109.5 . . ? H31G C31B H31H 109.5 . . ? O30B C31B H31I 109.5 . . ? H31G C31B H31I 109.5 . . ? H31H C31B H31I 109.5 . . ? O33B C32B O34B 124.3(12) . . ? O33B C32B C25B 122.4(12) . . ? O34B C32B C25B 113.2(14) . . ? C32B O34B C35B 114.8(17) . . ? O34B C35B H35D 109.5 . . ? O34B C35B H35E 109.5 . . ? H35D C35B H35E 109.5 . . ? O34B C35B H35F 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? N1B C25D C26D 115(3) . . ? N1B C25D C32D 116(3) . . ? C26D C25D C32D 117(3) . . ? N1B C25D H25D 101.6 . . ? C26D C25D H25D 101.6 . . ? C32D C25D H25D 101.6 . . ? C25D C26D C27D 113(3) . . ? C25D C26D H26G 109.0 . . ? C27D C26D H26G 109.0 . . ? C25D C26D H26H 109.0 . . ? C27D C26D H26H 109.0 . . ? H26G C26D H26H 107.8 . . ? C28D C27D C26D 106.4(18) . . ? C28D C27D H27G 110.5 . . ? C26D C27D H27G 110.5 . . ? C28D C27D H27H 110.5 . . ? C26D C27D H27H 110.5 . . ? H27G C27D H27H 108.6 . . ? O29D C28D O30D 115(3) . . ? O29D C28D C27D 117(2) . . ? O30D C28D C27D 127(3) . . ? C28D O30D C31D 122(3) . . ? O30D C31D H31J 109.5 . . ? O30D C31D H31K 109.5 . . ? H31J C31D H31K 109.5 . . ? O30D C31D H31L 109.5 . . ? H31J C31D H31L 109.5 . . ? H31K C31D H31L 109.5 . . ? O33D C32D O34D 125(3) . . ? O33D C32D C25D 123(3) . . ? O34D C32D C25D 111(3) . . ? C32D O34D C35D 127(4) . . ? O34D C35D H35G 109.5 . . ? O34D C35D H35H 109.5 . . ? H35G C35D H35H 109.5 . . ? O34D C35D H35I 109.5 . . ? H35G C35D H35I 109.5 . . ? H35H C35D H35I 109.5 . . ? F7F B36B F5F 120.2(16) . . ? F10F B36B F12F 112(5) . . ? F10F B36B F9F 105(4) . . ? F12F B36B F9F 137(5) . . ? F4F B36B F2F 110.1(16) . . ? F4F B36B F3F 119.1(14) . . ? F2F B36B F3F 101.0(13) . . ? F7F B36B F6F 103.5(14) . . ? F5F B36B F6F 107.1(15) . . ? F4F B36B F1F 112.0(16) . . ? F2F B36B F1F 106.6(11) . . ? F3F B36B F1F 107.0(12) . . ? F7F B36B F8F 117.1(18) . . ? F5F B36B F8F 108.7(19) . . ? F6F B36B F8F 97.0(16) . . ? F10F B36B F11F 114(3) . . ? F12F B36B F11F 61(3) . . ? F9F B36B F11F 122(3) . . ? F12F F11F B36B 50(3) . . ? B36B F12F F11F 68(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1A C25A 1.38(5) . ? N1A C2A 1.3900 . ? N1A C6A 1.3900 . ? N1A C25C 1.511(9) . ? C2A C3A 1.3900 . ? C2A C13A 1.460(4) . ? C3A C4A 1.3900 . ? C3A H3A 0.9500 . ? C4A C5A 1.3900 . ? C4A C7A 1.511(4) . ? C5A C6A 1.3900 . ? C5A H5A 0.9500 . ? C6A C19A 1.473(5) . ? C7A C8A 1.3900 . ? C7A C12A 1.3900 . ? C8A C9A 1.3900 . ? C8A H8A 0.9500 . ? C9A C10A 1.3900 . ? C9A H9A 0.9500 . ? C10A C11A 1.3900 . ? C10A H10A 0.9500 . ? C11A C12A 1.3900 . ? C11A H11A 0.9500 . ? C12A H12A 0.9500 . ? C13A C14A 1.3900 . ? C13A C18A 1.3900 . ? C14A C15A 1.3900 . ? C14A H14A 0.9500 . ? C15A C16A 1.3900 . ? C15A H15A 0.9500 . ? C16A C17A 1.3900 . ? C16A H16A 0.9500 . ? C17A C18A 1.3900 . ? C17A H17A 0.9500 . ? C18A H18A 0.9500 . ? C19A C20A 1.3900 . ? C19A C24A 1.3900 . ? C20A C21A 1.3900 . ? C20A H20A 0.9500 . ? C21A C22A 1.3900 . ? C21A H21A 0.9500 . ? C22A C23A 1.3900 . ? C22A H22A 0.9500 . ? C23A C24A 1.3900 . ? C23A H23A 0.9500 . ? C24A H24A 0.9500 . ? C25A C32A 1.520(12) . ? C25A C26A 1.529(13) . ? C25A H25A 1.0000 . ? C26A C27A 1.50(3) . ? C26A H26A 0.9900 . ? C26A H26B 0.9900 . ? C27A C28A 1.48(3) . ? C27A H27A 0.9900 . ? C27A H27B 0.9900 . ? C28A O29A 1.27(3) . ? C28A O30A 1.30(3) . ? O30A C31A 1.45(3) . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A O33A 1.24(2) . ? C32A O34A 1.29(3) . ? O34A C35A 1.46(3) . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C25C C32C 1.501(9) . ? C25C C26C 1.531(9) . ? C25C H25C 1.0000 . ? C26C C27C 1.497(14) . ? C26C H26C 0.9900 . ? C26C H26D 0.9900 . ? C27C C28C 1.490(14) . ? C27C H27C 0.9900 . ? C27C H27D 0.9900 . ? C28C O29C 1.188(12) . ? C28C O30C 1.287(11) . ? O30C C31C 1.414(13) . ? C31C H31D 0.9800 . ? C31C H31E 0.9800 . ? C31C H31F 0.9800 . ? C32C O33C 1.193(11) . ? C32C O34C 1.318(12) . ? O34C C35C 1.474(12) . ? C35C H35L 0.9800 . ? C35C H35M 0.9800 . ? C35C H35N 0.9800 . ? B36A F12E 1.26(4) . ? B36A F6E 1.292(19) . ? B36A F5E 1.29(2) . ? B36A F10E 1.33(4) . ? B36A F8E 1.35(2) . ? B36A F3E 1.360(11) . ? B36A F1E 1.394(11) . ? B36A F4E 1.406(12) . ? B36A F2E 1.431(11) . ? B36A F9E 1.45(4) . ? B36A F11E 1.49(4) . ? B36A F7E 1.564(17) . ? N1B C2B 1.3900 . ? N1B C6B 1.3900 . ? N1B C25D 1.47(5) . ? N1B C25B 1.49(2) . ? C2B C3B 1.3900 . ? C2B C13B 1.472(4) . ? C3B C4B 1.3900 . ? C3B H3B 0.9500 . ? C4B C5B 1.3900 . ? C4B C7B 1.499(4) . ? C5B C6B 1.3900 . ? C5B H5B 0.9500 . ? C6B C19B 1.459(4) . ? C7B C8B 1.3900 . ? C7B C12B 1.3900 . ? C8B C9B 1.3900 . ? C8B H8B 0.9500 . ? C9B C10B 1.3900 . ? C9B H9B 0.9500 . ? C10B C11B 1.3900 . ? C10B H10B 0.9500 . ? C11B C12B 1.3900 . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? C13B C14B 1.3900 . ? C13B C18B 1.3900 . ? C14B C15B 1.3900 . ? C14B H14B 0.9500 . ? C15B C16B 1.3900 . ? C15B H15B 0.9500 . ? C16B C17B 1.3900 . ? C16B H16B 0.9500 . ? C17B C18B 1.3900 . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? C19B C20B 1.3900 . ? C19B C24B 1.3900 . ? C20B C21B 1.3900 . ? C20B H20B 0.9500 . ? C21B C22B 1.3900 . ? C21B H21B 0.9500 . ? C22B C23B 1.3900 . ? C22B H22B 0.9500 . ? C23B C24B 1.3900 . ? C23B H23B 0.9500 . ? C24B H24B 0.9500 . ? C25B C26B 1.493(18) . ? C25B C32B 1.520(18) . ? C25B H25B 1.0000 . ? C26B C27B 1.524(12) . ? C26B H26E 0.9900 . ? C26B H26F 0.9900 . ? C27B C28B 1.484(14) . ? C27B H27E 0.9900 . ? C27B H27F 0.9900 . ? C28B O29B 1.240(13) . ? C28B O30B 1.359(14) . ? O30B C31B 1.491(17) . ? C31B H31G 0.9800 . ? C31B H31H 0.9800 . ? C31B H31I 0.9800 . ? C32B O33B 1.204(12) . ? C32B O34B 1.34(2) . ? O34B C35B 1.47(2) . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C25D C26D 1.49(3) . ? C25D C32D 1.49(3) . ? C25D H25D 1.0000 . ? C26D C27D 1.53(2) . ? C26D H26G 0.9900 . ? C26D H26H 0.9900 . ? C27D C28D 1.52(2) . ? C27D H27G 0.9900 . ? C27D H27H 0.9900 . ? C28D O29D 1.26(2) . ? C28D O30D 1.34(2) . ? O30D C31D 1.47(3) . ? C31D H31J 0.9800 . ? C31D H31K 0.9800 . ? C31D H31L 0.9800 . ? C32D O33D 1.19(3) . ? C32D O34D 1.23(5) . ? O34D C35D 1.49(6) . ? C35D H35G 0.9800 . ? C35D H35H 0.9800 . ? C35D H35I 0.9800 . ? B36B F10F 1.21(6) . ? B36B F4F 1.31(2) . ? B36B F7F 1.328(19) . ? B36B F5F 1.34(2) . ? B36B F12F 1.35(8) . ? B36B F9F 1.37(6) . ? B36B F2F 1.40(2) . ? B36B F3F 1.424(16) . ? B36B F6F 1.43(2) . ? B36B F1F 1.434(19) . ? B36B F8F 1.44(3) . ? B36B F11F 1.63(5) . ? F11F F12F 1.54(8) . ? 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 C25A N1A C2A C3A -175.1(19) . . . . ? C6A N1A C2A C3A 0.0 . . . . ? C25C N1A C2A C3A -175.0(5) . . . . ? C25A N1A C2A C13A 6.2(19) . . . . ? C6A N1A C2A C13A -178.7(4) . . . . ? C25C N1A C2A C13A 6.3(5) . . . . ? N1A C2A C3A C4A 0.0 . . . . ? C13A C2A C3A C4A 178.8(4) . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C2A C3A C4A C7A -179.7(4) . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C7A C4A C5A C6A 179.7(4) . . . . ? C4A C5A C6A N1A 0.0 . . . . ? C4A C5A C6A C19A 176.1(4) . . . . ? C25A N1A C6A C5A 175(2) . . . . ? C2A N1A C6A C5A 0.0 . . . . ? C25C N1A C6A C5A 174.7(5) . . . . ? C25A N1A C6A C19A -1(2) . . . . ? C2A N1A C6A C19A -176.0(5) . . . . ? C25C N1A C6A C19A -1.3(6) . . . . ? C5A C4A C7A C8A 145.1(3) . . . . ? C3A C4A C7A C8A -35.1(5) . . . . ? C5A C4A C7A C12A -34.1(5) . . . . ? C3A C4A C7A C12A 145.6(3) . . . . ? C12A C7A C8A C9A 0.0 . . . . ? C4A C7A C8A C9A -179.2(5) . . . . ? C7A C8A C9A C10A 0.0 . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C10A C11A C12A C7A 0.0 . . . . ? C8A C7A C12A C11A 0.0 . . . . ? C4A C7A C12A C11A 179.2(5) . . . . ? C3A C2A C13A C14A -97.8(4) . . . . ? N1A C2A C13A C14A 80.9(5) . . . . ? C3A C2A C13A C18A 76.2(4) . . . . ? N1A C2A C13A C18A -105.1(4) . . . . ? C18A C13A C14A C15A 0.0 . . . . ? C2A C13A C14A C15A 173.9(5) . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C14A C15A C16A C17A 0.0 . . . . ? C15A C16A C17A C18A 0.0 . . . . ? C16A C17A C18A C13A 0.0 . . . . ? C14A C13A C18A C17A 0.0 . . . . ? C2A C13A C18A C17A -174.0(5) . . . . ? C5A C6A C19A C20A 97.3(5) . . . . ? N1A C6A C19A C20A -86.7(5) . . . . ? C5A C6A C19A C24A -76.0(5) . . . . ? N1A C6A C19A C24A 100.1(5) . . . . ? C24A C19A C20A C21A 0.0 . . . . ? C6A C19A C20A C21A -173.1(6) . . . . ? C19A C20A C21A C22A 0.0 . . . . ? C20A C21A C22A C23A 0.0 . . . . ? C21A C22A C23A C24A 0.0 . . . . ? C22A C23A C24A C19A 0.0 . . . . ? C20A C19A C24A C23A 0.0 . . . . ? C6A C19A C24A C23A 173.4(6) . . . . ? C2A N1A C25A C32A -85(4) . . . . ? C6A N1A C25A C32A 100(4) . . . . ? C2A N1A C25A C26A 118(5) . . . . ? C6A N1A C25A C26A -57(6) . . . . ? N1A C25A C26A C27A -119(7) . . . . ? C32A C25A C26A C27A 85(6) . . . . ? C25A C26A C27A C28A -20(14) . . . . ? C26A C27A C28A O29A 82(12) . . . . ? C26A C27A C28A O30A -106(12) . . . . ? O29A C28A O30A C31A -15(5) . . . . ? C27A C28A O30A C31A 172(3) . . . . ? N1A C25A C32A O33A 143(6) . . . . ? C26A C25A C32A O33A -61(7) . . . . ? N1A C25A C32A O34A -35(6) . . . . ? C26A C25A C32A O34A 121(6) . . . . ? O33A C32A O34A C35A 3(5) . . . . ? C25A C32A O34A C35A -180(6) . . . . ? C2A N1A C25C C32C -128.9(7) . . . . ? C6A N1A C25C C32C 56.3(9) . . . . ? C2A N1A C25C C26C 94.3(9) . . . . ? C6A N1A C25C C26C -80.5(9) . . . . ? C32C C25C C26C C27C 54.9(16) . . . . ? N1A C25C C26C C27C -171.7(10) . . . . ? C25C C26C C27C C28C 52.1(15) . . . . ? C26C C27C C28C O29C 11.7(17) . . . . ? C26C C27C C28C O30C -177.3(11) . . . . ? O29C C28C O30C C31C -6(2) . . . . ? C27C C28C O30C C31C -177.0(13) . . . . ? N1A C25C C32C O33C -138.9(10) . . . . ? C26C C25C C32C O33C -6.3(17) . . . . ? N1A C25C C32C O34C 45.7(13) . . . . ? C26C C25C C32C O34C 178.3(11) . . . . ? O33C C32C O34C C35C -1.0(19) . . . . ? C25C C32C O34C C35C 174.3(12) . . . . ? C6B N1B C2B C3B 0.0 . . . . ? C25D N1B C2B C3B -177.4(13) . . . . ? C25B N1B C2B C3B -177.2(6) . . . . ? C6B N1B C2B C13B 177.8(4) . . . . ? C25D N1B C2B C13B 0.4(13) . . . . ? C25B N1B C2B C13B 0.6(7) . . . . ? N1B C2B C3B C4B 0.0 . . . . ? C13B C2B C3B C4B -177.8(4) . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C2B C3B C4B C7B -176.9(4) . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C7B C4B C5B C6B 176.8(4) . . . . ? C4B C5B C6B N1B 0.0 . . . . ? C4B C5B C6B C19B -177.7(4) . . . . ? C2B N1B C6B C5B 0.0 . . . . ? C25D N1B C6B C5B 177.3(14) . . . . ? C25B N1B C6B C5B 177.2(7) . . . . ? C2B N1B C6B C19B 177.7(4) . . . . ? C25D N1B C6B C19B -5.0(14) . . . . ? C25B N1B C6B C19B -5.1(7) . . . . ? C3B C4B C7B C8B 20.5(5) . . . . ? C5B C4B C7B C8B -156.3(3) . . . . ? C3B C4B C7B C12B -157.7(3) . . . . ? C5B C4B C7B C12B 25.4(5) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C4B C7B C8B C9B -178.3(4) . . . . ? C7B C8B C9B C10B 0.0 . . . . ? C8B C9B C10B C11B 0.0 . . . . ? C9B C10B C11B C12B 0.0 . . . . ? C10B C11B C12B C7B 0.0 . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C4B C7B C12B C11B 178.3(4) . . . . ? C3B C2B C13B C14B 87.2(4) . . . . ? N1B C2B C13B C14B -90.6(4) . . . . ? C3B C2B C13B C18B -87.3(4) . . . . ? N1B C2B C13B C18B 94.9(4) . . . . ? C18B C13B C14B C15B 0.0 . . . . ? C2B C13B C14B C15B -174.5(5) . . . . ? C13B C14B C15B C16B 0.0 . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C17B C18B C13B 0.0 . . . . ? C14B C13B C18B C17B 0.0 . . . . ? C2B C13B C18B C17B 174.5(5) . . . . ? C5B C6B C19B C20B -74.5(4) . . . . ? N1B C6B C19B C20B 107.8(3) . . . . ? C5B C6B C19B C24B 97.7(4) . . . . ? N1B C6B C19B C24B -80.0(4) . . . . ? C24B C19B C20B C21B 0.0 . . . . ? C6B C19B C20B C21B 172.3(4) . . . . ? C19B C20B C21B C22B 0.0 . . . . ? C20B C21B C22B C23B 0.0 . . . . ? C21B C22B C23B C24B 0.0 . . . . ? C22B C23B C24B C19B 0.0 . . . . ? C20B C19B C24B C23B 0.0 . . . . ? C6B C19B C24B C23B -172.0(4) . . . . ? C2B N1B C25B C26B 119.8(14) . . . . ? C6B N1B C25B C26B -57.4(17) . . . . ? C2B N1B C25B C32B -101.8(15) . . . . ? C6B N1B C25B C32B 81.0(14) . . . . ? N1B C25B C26B C27B -135.3(13) . . . . ? C32B C25B C26B C27B 87.4(16) . . . . ? C25B C26B C27B C28B -51.9(16) . . . . ? C26B C27B C28B O29B 81.0(14) . . . . ? C26B C27B C28B O30B -95.7(11) . . . . ? O29B C28B O30B C31B -7.7(17) . . . . ? C27B C28B O30B C31B 169.1(12) . . . . ? C26B C25B C32B O33B -5(2) . . . . ? N1B C25B C32B O33B -143.5(13) . . . . ? C26B C25B C32B O34B 172.1(13) . . . . ? N1B C25B C32B O34B 34(2) . . . . ? O33B C32B O34B C35B -11(2) . . . . ? C25B C32B O34B C35B 171.6(14) . . . . ? C2B N1B C25D C26D 80(4) . . . . ? C6B N1B C25D C26D -97(4) . . . . ? C2B N1B C25D C32D -62(4) . . . . ? C6B N1B C25D C32D 121(3) . . . . ? N1B C25D C26D C27D 127(4) . . . . ? C32D C25D C26D C27D -91(5) . . . . ? C25D C26D C27D C28D 60(3) . . . . ? C26D C27D C28D O29D -89(2) . . . . ? C26D C27D C28D O30D 95(3) . . . . ? O29D C28D O30D C31D 17(4) . . . . ? C27D C28D O30D C31D -167(3) . . . . ? N1B C25D C32D O33D 144(3) . . . . ? C26D C25D C32D O33D 3(7) . . . . ? N1B C25D C32D O34D -40(6) . . . . ? C26D C25D C32D O34D 179(4) . . . . ? O33D C32D O34D C35D 5(7) . . . . ? C25D C32D O34D C35D -170(5) . . . . ? F10F B36B F11F F12F -103(5) . . . . ? F9F B36B F11F F12F 130(6) . . . . ? F10F B36B F12F F11F 106(4) . . . . ? F9F B36B F12F F11F -107(5) . . . . ?