#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105080.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105080 loop_ _publ_author_name 'Mocilac, Pavle' 'Donnelly, Katie' 'Gallagher, John F.' _publ_section_title ; Structural systematics and conformational analyses of a 3 \\times 3 isomer grid of fluoro-N-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships ; _journal_coeditor_code GP5047 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 189 _journal_page_last 203 _journal_paper_doi 10.1107/S0108768112006799 _journal_volume 68 _journal_year 2012 _chemical_formula_moiety 'C12 H9 F N2 O' _chemical_formula_sum 'C12 H9 F N2 O' _chemical_formula_weight 216.21 _chemical_melting_point 363 _chemical_name_common Fom _chemical_name_systematic 2-Fluoro-N-(pyridin-3-yl)benzamide _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 98.405(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 12 _cell_length_a 16.2051(4) _cell_length_b 5.22390(10) _cell_length_c 35.8162(9) _cell_measurement_reflns_used 6501 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 2.55 _cell_volume 2999.41(12) _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 294.0(10) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device 'Xcalibur, Sapphire3, Gemini Ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0262 _diffrn_reflns_av_sigmaI/netI 0.0243 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 13035 _diffrn_reflns_theta_full 58.25 _diffrn_reflns_theta_max 58.25 _diffrn_reflns_theta_min 2.76 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 60 _diffrn_standards_number 13041 _exptl_absorpt_coefficient_mu 0.893 _exptl_absorpt_correction_T_max 0.8703 _exptl_absorpt_correction_T_min 0.6789 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(ABSFAC, Clark and Reid, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1344 _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.160 _refine_diff_density_min -0.191 _refine_ls_abs_structure_details '(Flack, 1983)' _refine_ls_abs_structure_Flack 0.0(13) _refine_ls_extinction_coef 0.00067(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1315 _refine_ls_number_reflns 5835 _refine_ls_number_restraints 638 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0594 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.099P)^2^+1.37P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1686 _refine_ls_wR_factor_ref 0.1763 _reflns_number_gt 5064 _reflns_number_total 5835 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL 11-009 is Fom in P21 at RT with Cu @ 40kV25mA to 0.89\%A CELL 1.54184 16.2051 5.2239 35.8162 90.0000 98.405 90.0000 ZERR 2 0.0004 0.0001 0.0009 0.0000 0.003 0.0000 LATT -1 SYMM -X,1/2+Y,-Z SFAC C H N O F UNIT 144 108 24 12 12 FMAP 2 L.S. 10 3 LIST 4 ACTA 120 CONF BOND $H DELU 0.025 F12E > C26E ISOR 0.025 F12E > C26E DELU 0.025 F12G > C26G ISOR 0.025 F12G > C26G DELU 0.025 F12F > C26F ISOR 0.025 F12F > C26F DELU 0.025 F12H > C26H ISOR 0.025 F12H > C26H SIMU 0.010 F22W > C16W SIMU 0.015 C21W > C26W SIMU 0.010 F22X > C16X SIMU 0.015 C21X > C26X SIMU 0.007 F22Y > C16Y SIMU 0.015 C21Y > C26Y SIMU 0.010 F22Z > C16Z SIMU 0.015 C21Z > C26Z HTAB EQIV $2 X,Y+1,Z EQIV $3 X,Y-1,Z HTAB N1A O1A_$2 HTAB N1B O1B_$3 HTAB N1C O1C_$2 HTAB N1D O1D_$3 HTAB N1E O1E_$2 HTAB N1G O1G_$2 HTAB N1F O1F_$3 HTAB N1H O1H_$3 HTAB N1A F12A HTAB N1B F12B HTAB N1C F12C HTAB N1D F12D HTAB N1E F12E HTAB N1F F12F HTAB N1G F12G HTAB N1H F12H RTAB NN N1A N23A RTAB NN N1B N23B RTAB NN N1C N23C RTAB NN N1D N23D RTAB NN N1E N23E RTAB NN N1F N23F RTAB NN N1G N23G RTAB NN N1H N23H RTAB FN F12A N23A RTAB FN F12B N23B RTAB FN F12C N23C RTAB FN F12D N23D RTAB FN F12E N23E RTAB FN F12F N23F RTAB FN F12G N23G RTAB FN F12H N23H RTAB OF O1A F12A RTAB OF O1B F12B RTAB OF O1C F12C RTAB OF O1D F12D RTAB OF O1E F12E RTAB OF O1F F12F RTAB OF O1G F12G RTAB OF O1H F12H RTAB CC C14A C24A RTAB CC C14B C24B RTAB CC C14C C24C RTAB CC C14D C24D RTAB CC C14E C24E RTAB CC C14F C24F RTAB CC C14G C24G RTAB CC C14H C24H FREE C12H C16H SIZE 0.16 0.23 0.47 TEMP 21 PLAN 10 MPLA 6 C11A C12A C13A C14A C15A C16A F12A MPLA 5 O1A N1A C1A C11A C21A MPLA 6 C21A C22A N23A C24A C25A C26A F12A MPLA 6 C11A C12A C13A C14A C15A C16A MPLA 3 O1A N1A C1A C11A C21A MPLA 6 C21A C22A N23A C24A C25A C26A MPLA 6 C11B C12B C13B C14B C15B C16B F12B MPLA 5 O1B N1B C1B C11B C21B MPLA 6 C21B C22B N23B C24B C25B C26B F12B MPLA 6 C11B C12B C13B C14B C15B C16B MPLA 3 O1B N1B C1B C11B C21B MPLA 6 C21B C22B N23B C24B C25B C26B MPLA 6 C11C C12C C13C C14C C15C C16C F12C MPLA 5 O1C N1C C1C C11C C21C MPLA 6 C21C C22C N23C C24C C25C C26C F12C MPLA 6 C11C C12C C13C C14C C15C C16C MPLA 3 O1C N1C C1C C11C C21C MPLA 6 C21C C22C N23C C24C C25C C26C MPLA 6 C11D C12D C13D C14D C15D C16D F12D MPLA 5 O1D N1C C1C C11C C21C MPLA 6 C21D C22D N23D C24D C25D C26D F12D MPLA 6 C11D C12D C13D C14D C15D C16D MPLA 3 O1D N1D C1D C11D C21D MPLA 6 C21D C22D N23D C24D C25D C26D TWIN -1 0 0 0 -1 0 0 0 -1 WGHT 0.099000 1.370000 EXTI 0.000670 BASF 0.37354 FVAR 2.96840 MOLE 1 PART -1 F12A 5 0.616649 0.394018 0.204838 10.86700 0.06862 0.06415 = 0.06535 0.00402 0.01615 0.02433 O1A 4 0.737435 -0.225526 0.169944 10.87000 0.09654 0.03709 = 0.05126 -0.00486 0.01602 0.01615 C1A 1 0.722167 -0.001855 0.179232 10.87000 0.05897 0.03977 = 0.05624 -0.00305 0.01161 -0.00477 N1A 3 0.712640 0.190562 0.154291 10.87000 0.06092 0.04286 = 0.04365 -0.00532 0.01285 0.00845 AFIX 43 H1A 2 0.708218 0.340706 0.163646 10.87000 -1.20000 AFIX 0 C11A 1 0.714332 0.069387 0.220092 10.87000 0.04921 0.03875 = 0.04283 0.01393 0.00242 0.00361 C12A 1 0.664260 0.253079 0.231937 10.87000 0.06030 0.02841 = 0.04680 0.00803 0.00251 -0.00323 C13A 1 0.656551 0.305431 0.268332 10.87000 0.06088 0.05006 = 0.06573 0.00749 0.02073 0.00534 AFIX 43 H13A 2 0.621654 0.434187 0.274833 10.87000 -1.20000 AFIX 0 C14A 1 0.705724 0.149364 0.296249 10.87000 0.10652 0.06269 = 0.04764 -0.00366 0.01617 -0.00310 AFIX 43 H14A 2 0.705102 0.180744 0.321766 10.87000 -1.20000 AFIX 0 C15A 1 0.752337 -0.040759 0.285605 10.87000 0.07647 0.07803 = 0.05762 0.03483 0.00090 0.01350 AFIX 43 H15A 2 0.782810 -0.140852 0.304205 10.87000 -1.20000 AFIX 0 C16A 1 0.757426 -0.096088 0.247919 10.87000 0.06450 0.03550 = 0.06245 0.00542 0.00561 0.01017 AFIX 43 H16A 2 0.787782 -0.235613 0.241239 10.87000 -1.20000 AFIX 0 C21A 1 0.708942 0.180280 0.115377 10.87000 0.03856 0.02370 = 0.04669 -0.00641 0.01044 0.00016 C22A 1 0.668126 0.373607 0.095017 10.87000 0.06652 0.05581 = 0.04970 -0.02112 0.01172 0.00622 AFIX 43 H22A 2 0.644651 0.501561 0.108146 10.87000 -1.20000 AFIX 0 N23A 3 0.659211 0.392870 0.056549 10.87000 0.08782 0.04196 = 0.03882 -0.00168 0.00734 0.00118 C24A 1 0.695341 0.206850 0.038954 10.87000 0.09756 0.05762 = 0.04299 -0.00906 0.02066 -0.01622 AFIX 43 H24A 2 0.691445 0.214818 0.012815 10.87000 -1.20000 AFIX 0 C25A 1 0.738782 0.000407 0.057704 10.87000 0.07914 0.03969 = 0.06126 -0.01954 0.02747 -0.00691 AFIX 43 H25A 2 0.762250 -0.125556 0.044211 10.87000 -1.20000 AFIX 0 C26A 1 0.745817 -0.011749 0.095572 10.87000 0.05742 0.02550 = 0.05865 -0.00692 0.01500 0.00524 AFIX 43 H26A 2 0.774795 -0.145851 0.108598 10.87000 -1.20000 AFIX 0 MOLE 2 F12B 5 0.116624 0.309595 0.133817 10.83000 0.07757 0.06290 = 0.04688 0.00534 0.00407 -0.02485 O1B 4 0.238441 0.934275 0.182822 10.83000 0.08548 0.03278 = 0.05915 -0.00154 -0.00060 -0.00085 C1B 1 0.220995 0.717058 0.170872 10.83000 0.05016 0.02302 = 0.04583 0.00125 0.00262 -0.01247 N1B 3 0.215385 0.516558 0.194216 10.83000 0.06846 0.02429 = 0.03383 -0.00516 0.00234 -0.00306 AFIX 43 H1B 2 0.209751 0.367200 0.184064 10.83000 -1.20000 AFIX 0 C11B 1 0.209560 0.662732 0.129575 10.83000 0.05103 0.02292 = 0.03979 0.00045 0.00259 0.00567 C12B 1 0.156785 0.464712 0.112075 10.83000 0.05332 0.03863 = 0.05419 0.00812 0.00810 -0.00157 C13B 1 0.145560 0.424866 0.073831 10.83000 0.06883 0.04584 = 0.04313 -0.00781 -0.00099 -0.00271 AFIX 43 H13B 2 0.112360 0.290657 0.063255 10.83000 -1.20000 AFIX 0 C14B 1 0.183814 0.585024 0.051372 10.83000 0.07688 0.04206 = 0.03728 -0.00401 0.00666 -0.00437 AFIX 43 H14B 2 0.177414 0.556942 0.025469 10.83000 -1.20000 AFIX 0 C15B 1 0.231264 0.785560 0.066672 10.83000 0.08003 0.06655 = 0.05325 0.01321 0.02807 0.00239 AFIX 43 H15B 2 0.254403 0.899027 0.051083 10.83000 -1.20000 AFIX 0 C16B 1 0.244982 0.819970 0.105756 10.83000 0.05525 0.04436 = 0.04709 -0.00054 0.01408 -0.00429 AFIX 43 H16B 2 0.279125 0.953389 0.115890 10.83000 -1.20000 AFIX 0 C21B 1 0.217924 0.529800 0.233712 10.83000 0.05449 0.04206 = 0.04370 -0.00366 0.01672 -0.00747 C22B 1 0.179362 0.326591 0.249776 10.83000 0.07207 0.03130 = 0.03865 0.00539 0.01475 0.00340 AFIX 43 H22B 2 0.155295 0.197035 0.234003 10.83000 -1.20000 AFIX 0 N23B 3 0.175368 0.309308 0.286909 10.83000 0.07695 0.06068 = 0.04309 0.00883 0.01681 0.01156 C24B 1 0.210956 0.478609 0.308114 10.83000 0.07640 0.04929 = 0.04488 0.00450 0.01312 0.01390 AFIX 43 H24B 2 0.209186 0.465172 0.333877 10.83000 -1.20000 AFIX 0 C25B 1 0.254267 0.691930 0.295043 10.83000 0.07510 0.05867 = 0.05020 -0.01254 0.00081 -0.00046 AFIX 43 H25B 2 0.278829 0.816711 0.311572 10.83000 -1.20000 AFIX 0 C26B 1 0.257908 0.704046 0.257379 10.83000 0.05989 0.03263 = 0.04948 -0.00727 0.01073 -0.01518 AFIX 43 H26B 2 0.288282 0.833831 0.247939 10.83000 -1.20000 AFIX 0 MOLE 3 F12C 5 1.045905 0.906569 0.203635 10.83000 0.08348 0.05924 = 0.05349 0.00357 0.00212 -0.02828 O1C 4 0.922716 0.276958 0.154970 10.83000 0.07039 0.03715 = 0.05436 -0.00355 0.01250 -0.01683 C1C 1 0.941512 0.495965 0.166173 10.83000 0.05163 0.04647 = 0.05315 -0.00089 0.01925 0.00807 N1C 3 0.946518 0.700292 0.143097 10.83000 0.06856 0.03055 = 0.04419 -0.00188 0.01843 -0.00165 AFIX 43 H1C 2 0.951259 0.848420 0.153671 10.83000 -1.20000 AFIX 0 C11C 1 0.954401 0.571940 0.208399 10.83000 0.03580 0.07935 = 0.04407 0.00855 0.00718 -0.01346 C12C 1 1.000177 0.759749 0.224670 10.83000 0.04936 0.08203 = 0.05721 0.03172 -0.00346 -0.00312 C13C 1 1.016106 0.814932 0.263959 10.83000 0.10727 0.07100 = 0.08055 0.03874 -0.01610 0.01253 AFIX 43 H13C 2 1.047607 0.955211 0.273580 10.83000 -1.20000 AFIX 0 C14C 1 0.982138 0.648713 0.286263 10.83000 0.10246 0.06705 = 0.04693 -0.00017 0.00968 0.01237 AFIX 43 H14C 2 0.992103 0.669701 0.312318 10.83000 -1.20000 AFIX 0 C15C 1 0.932177 0.445342 0.270810 10.83000 0.08741 0.05251 = 0.05159 0.01477 0.02418 0.00210 AFIX 43 H15C 2 0.907650 0.336830 0.286601 10.83000 -1.20000 AFIX 0 C16C 1 0.919239 0.405245 0.232943 10.83000 0.07638 0.06086 = 0.05975 -0.00194 0.02283 -0.01234 AFIX 43 H16C 2 0.887005 0.267096 0.223061 10.83000 -1.20000 AFIX 0 C21C 1 0.944734 0.694504 0.103442 10.83000 0.05466 0.02161 = 0.04432 -0.00328 -0.00526 0.01286 C22C 1 0.985277 0.883246 0.087521 10.83000 0.05658 0.04513 = 0.04813 -0.01482 -0.00211 -0.00670 AFIX 43 H22C 2 1.012157 1.007513 0.103476 10.83000 -1.20000 AFIX 0 N23C 3 0.989561 0.904328 0.050948 10.83000 0.08502 0.03604 = 0.04493 -0.00129 0.01435 -0.00282 C24C 1 0.952438 0.701691 0.028526 10.83000 0.11499 0.06314 = 0.03745 -0.00550 0.01257 0.00481 AFIX 43 H24C 2 0.955386 0.703541 0.002790 10.83000 -1.20000 AFIX 0 C25C 1 0.914490 0.513452 0.042115 10.83000 0.06496 0.04699 = 0.05296 -0.01910 -0.00811 0.00573 AFIX 43 H25C 2 0.889809 0.388394 0.025668 10.83000 -1.20000 AFIX 0 C26C 1 0.909012 0.490115 0.080982 10.83000 0.06025 0.07292 = 0.05153 0.00300 -0.00697 0.00282 AFIX 43 H26C 2 0.883836 0.350953 0.090948 10.83000 -1.20000 AFIX 0 MOLE 4 F12D 5 0.545011 -0.187440 0.126028 10.87000 0.07820 0.07562 = 0.05820 0.00432 0.01417 0.03418 O1D 4 0.428597 0.434881 0.159307 10.87000 0.09177 0.03486 = 0.08340 -0.00106 0.02105 -0.00631 C1D 1 0.441875 0.216739 0.150325 10.87000 0.04587 0.02928 = 0.05647 0.00195 0.00576 0.00440 N1D 3 0.449354 0.015160 0.175160 10.87000 0.06438 0.02302 = 0.05468 -0.00430 0.01514 -0.00506 AFIX 43 H1D 2 0.453343 -0.135674 0.165969 10.87000 -1.20000 AFIX 0 C11D 1 0.448328 0.158373 0.110755 10.87000 0.04819 0.02538 = 0.06068 -0.00491 0.01545 -0.00825 C12D 1 0.497866 -0.041684 0.099361 10.87000 0.04537 0.05237 = 0.06265 0.00247 0.01508 0.00203 C13D 1 0.501282 -0.091437 0.061837 10.87000 0.06641 0.05732 = 0.05083 -0.00574 0.02037 -0.01394 AFIX 43 H13D 2 0.535017 -0.223737 0.055473 10.87000 -1.20000 AFIX 0 C14D 1 0.459042 0.040372 0.035476 10.87000 0.08863 0.06570 = 0.04749 0.01595 0.00719 -0.01141 AFIX 43 H14D 2 0.463393 0.005419 0.010378 10.87000 -1.20000 AFIX 0 C15D 1 0.405631 0.239592 0.044496 10.87000 0.08901 0.07300 = 0.06530 0.01961 -0.00059 -0.00655 AFIX 43 H15D 2 0.374425 0.335173 0.025556 10.87000 -1.20000 AFIX 0 C16D 1 0.401162 0.287775 0.081910 10.87000 0.06736 0.06303 = 0.07239 0.02128 0.00793 0.00637 AFIX 43 H16D 2 0.364592 0.413454 0.087876 10.87000 -1.20000 AFIX 0 C21D 1 0.451024 0.035220 0.214424 10.87000 0.04502 0.06151 = 0.04702 -0.01004 0.00829 -0.01481 C22D 1 0.493749 -0.167022 0.235743 10.87000 0.06271 0.03284 = 0.05505 -0.00523 0.00802 0.00361 AFIX 43 H22D 2 0.517800 -0.294709 0.222790 10.87000 -1.20000 AFIX 0 N23D 3 0.501182 -0.183739 0.272744 10.87000 0.07091 0.06047 = 0.06344 -0.00640 0.00452 -0.00090 C24D 1 0.467411 0.004844 0.290473 10.87000 0.05980 0.05099 = 0.05059 -0.01381 0.00054 0.00036 AFIX 43 H24D 2 0.474038 0.001065 0.316701 10.87000 -1.20000 AFIX 0 C25D 1 0.425142 0.196514 0.272999 10.87000 0.06000 0.06098 = 0.05736 -0.01681 0.02189 0.00055 AFIX 43 H25D 2 0.401492 0.318747 0.287066 10.87000 -1.20000 AFIX 0 C26D 1 0.415083 0.219685 0.233140 10.87000 0.04342 0.05556 = 0.04867 -0.00675 0.01153 -0.00394 AFIX 43 H26D 2 0.385421 0.354239 0.220558 10.87000 -1.20000 AFIX 0 PART 0 MOLE 5 PART -1 F12E 5 0.714477 0.878406 0.456312 10.50000 0.07016 0.07382 = 0.04949 -0.01404 0.01599 -0.03135 O1E 4 0.587542 0.257169 0.488542 10.50000 0.08303 0.03600 = 0.06041 -0.00533 0.01714 -0.02559 C1E 1 0.607143 0.475110 0.480616 10.50000 0.05596 0.04985 = 0.03960 0.00583 0.00612 -0.00143 N1E 3 0.616548 0.670624 0.506000 10.50000 0.08101 0.03755 = 0.03247 0.00573 0.01324 -0.00878 AFIX 43 H1E 2 0.621212 0.821357 0.496882 10.50000 -1.20000 AFIX 0 C11E 1 0.616756 0.567649 0.440724 10.50000 0.04722 0.05441 = 0.03126 -0.00052 -0.00409 0.00044 C12E 1 0.664652 0.740860 0.430497 10.50000 0.06167 0.04585 = 0.02552 0.01101 0.00874 0.01283 C13E 1 0.672863 0.810181 0.393031 10.50000 0.07966 0.07800 = 0.05908 0.00300 0.01399 -0.01546 AFIX 43 H13E 2 0.708159 0.942965 0.388325 10.50000 -1.20000 AFIX 0 C14E 1 0.627418 0.676870 0.363459 10.50000 0.05528 0.08197 = 0.04716 0.00048 0.01465 -0.01585 AFIX 43 H14E 2 0.627402 0.726836 0.338536 10.50000 -1.20000 AFIX 0 C15E 1 0.583772 0.474616 0.372024 10.50000 0.06265 0.06997 = 0.04454 -0.02699 0.00810 0.00599 AFIX 43 H15E 2 0.554828 0.373756 0.353081 10.50000 -1.20000 AFIX 0 C16E 1 0.582259 0.415193 0.411120 10.50000 0.02851 0.06012 = 0.05049 -0.00861 0.00863 0.01145 AFIX 43 H16E 2 0.556332 0.264177 0.416782 10.50000 -1.20000 AFIX 0 C21E 1 0.619518 0.655400 0.545090 10.50000 0.04393 0.01653 = 0.04257 0.00902 0.01222 -0.00231 C22E 1 0.661214 0.842514 0.565710 10.50000 0.06278 0.04435 = 0.03287 0.00850 0.00574 -0.01322 AFIX 43 H22E 2 0.686333 0.968012 0.552785 10.50000 -1.20000 AFIX 0 N23E 3 0.669665 0.863026 0.604437 10.50000 0.07700 0.04727 = 0.02996 0.00233 0.00710 0.00245 C24E 1 0.637571 0.681483 0.622862 10.50000 0.08013 0.05270 = 0.03259 -0.00424 0.02323 -0.00566 AFIX 43 H24E 2 0.645540 0.681823 0.649109 10.50000 -1.20000 AFIX 0 C25E 1 0.588470 0.475286 0.601759 10.50000 0.05912 0.04189 = 0.06021 0.01872 0.02901 0.01117 AFIX 43 H25E 2 0.558570 0.365430 0.615221 10.50000 -1.20000 AFIX 0 C26E 1 0.584552 0.439512 0.567709 10.50000 0.07026 0.04382 = 0.05977 0.00398 0.04161 -0.02302 AFIX 43 H26E 2 0.561823 0.290864 0.556173 10.50000 -1.20000 AFIX 0 PART -2 MOLE 6 F12G 5 0.714954 0.889938 0.533930 10.50000 0.09355 0.08007 = 0.06499 0.00226 -0.00031 -0.03781 O1G 4 0.604377 0.249192 0.487719 10.50000 0.08260 0.03829 = 0.07087 0.00074 0.00737 -0.00269 C1G 1 0.612491 0.474050 0.497285 10.50000 0.05451 0.04852 = 0.06129 0.00269 0.01537 0.01781 N1G 3 0.616380 0.675677 0.473805 10.50000 0.07618 0.05090 = 0.07047 -0.00065 0.01753 -0.00636 AFIX 43 H1G 2 0.623268 0.824379 0.484091 10.50000 -1.20000 AFIX 0 C11G 1 0.630005 0.544041 0.538465 10.50000 0.04081 0.07265 = 0.05697 0.00938 0.00484 -0.00209 C12G 1 0.672925 0.732724 0.554863 10.50000 0.05240 0.04473 = 0.03816 0.00276 0.00646 0.00261 C13G 1 0.688338 0.794169 0.593024 10.50000 0.05672 0.05702 = 0.05551 0.01017 0.00029 0.00060 AFIX 43 H13G 2 0.721684 0.929487 0.603099 10.50000 -1.20000 AFIX 0 C14G 1 0.645896 0.620808 0.614734 10.50000 0.08580 0.06005 = 0.03559 0.00148 0.00964 0.03012 AFIX 43 H14G 2 0.648569 0.652956 0.640422 10.50000 -1.20000 AFIX 0 C15G 1 0.604908 0.426381 0.601288 10.50000 0.05296 0.04757 = 0.04982 0.01542 0.00303 0.01424 AFIX 43 H15G 2 0.583960 0.304017 0.616267 10.50000 -1.20000 AFIX 0 C16G 1 0.593537 0.412346 0.559647 10.50000 0.05984 0.12067 = 0.03071 -0.00056 0.00818 -0.00286 AFIX 43 H16G 2 0.555283 0.293015 0.548278 10.50000 -1.20000 AFIX 0 C21G 1 0.610219 0.665479 0.434029 10.50000 0.06073 0.05161 = 0.03944 0.00036 0.00099 0.02201 C22G 1 0.653838 0.844579 0.417746 10.50000 0.08194 0.06707 = 0.03983 -0.01584 0.00547 -0.02223 AFIX 43 H22G 2 0.686056 0.956737 0.433972 10.50000 -1.20000 AFIX 0 N23G 3 0.655478 0.876698 0.381509 10.50000 0.10282 0.06259 = 0.05716 -0.02471 0.02064 -0.01924 C24G 1 0.605800 0.660825 0.360241 10.50000 0.06773 0.07787 = 0.06164 -0.04607 -0.00571 0.00122 AFIX 43 H24G 2 0.605980 0.650100 0.334335 10.50000 -1.20000 AFIX 0 C25G 1 0.563843 0.493229 0.375525 10.50000 0.05648 0.08301 = 0.06478 -0.02407 0.01405 -0.00508 AFIX 43 H25G 2 0.532673 0.381298 0.358867 10.50000 -1.20000 AFIX 0 C26G 1 0.558278 0.455150 0.412857 10.50000 0.02966 0.07353 = 0.06243 -0.01767 0.00310 0.01984 AFIX 43 H26G 2 0.528767 0.326888 0.423144 10.50000 -1.20000 AFIX 0 MOLE 7 PART -1 F12F 5 0.212492 -0.215655 0.463617 10.50000 0.07744 0.06956 = 0.04625 0.01316 0.01979 0.02894 O1F 4 0.092705 0.407056 0.496425 10.50000 0.09141 0.02670 = 0.07600 0.00128 0.03302 0.01379 C1F 1 0.113235 0.194333 0.488489 10.50000 0.04140 0.02090 = 0.05870 0.00436 0.01145 0.00305 N1F 3 0.121576 -0.005679 0.513100 10.50000 0.08198 0.02258 = 0.04083 -0.00495 0.01631 0.00365 AFIX 43 H1F 2 0.128205 -0.156333 0.504323 10.50000 -1.20000 AFIX 0 C11F 1 0.117093 0.135009 0.448427 10.50000 0.06053 0.04381 = 0.06044 -0.00772 0.02630 -0.00494 C12F 1 0.166277 -0.064653 0.438007 10.50000 0.04101 0.06820 = 0.04751 -0.01203 0.02252 -0.00500 C13F 1 0.171408 -0.116737 0.399004 10.50000 0.08187 0.05782 = 0.03369 -0.00884 0.02516 -0.01477 AFIX 43 H13F 2 0.204670 -0.248978 0.392228 10.50000 -1.20000 AFIX 0 C14F 1 0.126934 0.030439 0.372555 10.50000 0.10644 0.08367 = 0.04808 0.00758 0.03033 -0.00716 AFIX 43 H14F 2 0.133981 -0.016511 0.348174 10.50000 -1.20000 AFIX 0 C15F 1 0.071339 0.242308 0.373217 10.50000 0.12967 0.16134 = 0.10419 0.01585 0.03719 0.01245 AFIX 43 H15F 2 0.043909 0.341528 0.353681 10.50000 -1.20000 AFIX 0 C16F 1 0.070620 0.257735 0.420617 10.50000 0.07529 0.07916 = 0.05601 0.01285 0.02636 0.00013 AFIX 43 H16F 2 0.031555 0.369635 0.428139 10.50000 -1.20000 AFIX 0 C21F 1 0.119959 0.020180 0.552259 10.50000 0.06168 0.05006 = 0.05031 -0.01154 0.01756 -0.01118 C22F 1 0.076772 0.263757 0.568957 10.50000 0.06038 0.09951 = 0.05198 -0.04473 0.01157 0.01669 AFIX 43 H22F 2 0.048374 0.405018 0.557689 10.50000 -1.20000 AFIX 0 N23F 3 0.098974 0.180247 0.609456 10.50000 0.08808 0.06892 = 0.07846 -0.03592 0.05490 -0.01099 C24F 1 0.134707 -0.004723 0.627602 10.50000 0.08305 0.06221 = 0.07191 -0.00506 0.00835 -0.01847 AFIX 43 H24F 2 0.136941 -0.009112 0.653689 10.50000 -1.20000 AFIX 0 C25F 1 0.168683 -0.190365 0.610916 10.50000 0.07393 0.05267 = 0.05724 0.00647 0.01488 0.00175 AFIX 43 H25F 2 0.195207 -0.326288 0.624514 10.50000 -1.20000 AFIX 0 C26F 1 0.163932 -0.177379 0.574868 10.50000 0.09243 0.02020 = 0.05325 0.00765 0.02430 0.00731 AFIX 43 H26F 2 0.190553 -0.303416 0.562688 10.50000 -1.20000 AFIX 0 MOLE 8 PART -2 F12H 5 0.216679 -0.210752 0.537123 10.50000 0.08798 0.08218 = 0.06575 -0.00679 0.00237 0.03146 O1H 4 0.095783 0.419798 0.489740 10.50000 0.08978 0.04605 = 0.08377 0.01405 0.00323 -0.01650 C1H 1 0.106986 0.198602 0.500894 10.50000 0.04637 0.04136 = 0.07060 -0.01685 0.02068 0.00714 N1H 3 0.116476 -0.001412 0.477366 10.50000 0.07447 0.03018 = 0.05361 0.00470 0.00355 0.00088 AFIX 43 H1H 2 0.123323 -0.151011 0.487362 10.50000 -1.20000 AFIX 0 C11H 1 0.121995 0.136207 0.542629 10.50000 0.05351 0.03831 = 0.08537 -0.00246 0.01790 -0.02243 C12H 1 0.173186 -0.060332 0.560579 10.50000 0.05410 0.05652 = 0.05552 -0.00843 0.00907 -0.00352 C13H 1 0.187616 -0.109953 0.599277 10.50000 0.07261 0.06693 = 0.05587 -0.01894 -0.00125 0.01084 AFIX 43 H13H 2 0.220622 -0.246960 0.608987 10.50000 -1.20000 AFIX 0 C14H 1 0.151722 0.049039 0.622241 10.50000 0.05554 0.08270 = 0.07888 -0.02104 -0.01152 0.02870 AFIX 43 H14H 2 0.163159 0.021395 0.648132 10.50000 -1.20000 AFIX 0 C15H 1 0.094604 0.267157 0.608441 10.50000 0.12057 0.08251 = 0.10218 -0.00362 -0.02907 0.01889 AFIX 43 H15H 2 0.068995 0.391066 0.621452 10.50000 -1.20000 AFIX 0 C16H 1 0.092280 0.221492 0.567789 10.50000 0.03933 0.11219 = 0.08952 -0.01323 0.03846 0.01587 AFIX 43 H16H 2 0.043000 0.297910 0.556563 10.50000 -1.20000 AFIX 0 C21H 1 0.116008 0.016295 0.438718 10.50000 0.05197 0.05727 = 0.06197 -0.00021 0.02364 0.01066 C22H 1 0.076786 0.208463 0.412828 10.50000 0.07946 0.05368 = 0.06234 0.02013 0.02579 0.03980 AFIX 43 H22H 2 0.047206 0.341664 0.421895 10.50000 -1.20000 AFIX 0 N23H 3 0.081786 0.198057 0.381758 10.50000 0.09020 0.05718 = 0.04611 0.02712 -0.00232 -0.00365 C24H 1 0.125336 -0.025177 0.364139 10.50000 0.06027 0.05208 = 0.07145 0.00477 0.02922 0.00249 AFIX 43 H24H 2 0.128269 -0.027015 0.338401 10.50000 -1.20000 AFIX 0 C25H 1 0.155653 -0.197964 0.384219 10.50000 0.06725 0.05001 = 0.04802 -0.00833 0.01844 -0.00220 AFIX 43 H25H 2 0.179634 -0.339438 0.374262 10.50000 -1.20000 AFIX 0 C26H 1 0.153269 -0.177311 0.420702 10.50000 0.07282 0.03802 = 0.04913 -0.00604 0.01827 0.00676 AFIX 43 H26H 2 0.179365 -0.306376 0.435972 10.50000 -1.20000 AFIX 0 PART -3 MOLE 1 F22W 5 0.621138 0.413603 0.128038 10.13000 0.09556 O1W 4 0.728256 -0.242745 0.178989 10.13000 0.08700 C1W 1 0.709911 -0.036872 0.164503 10.13000 0.08992 N1W 3 0.720463 0.180592 0.186617 10.13000 0.08920 AFIX 43 H1W 2 0.723236 0.325304 0.175419 10.13000 -1.20000 AFIX 66 C11W 1 0.726883 0.181409 0.225603 10.13000 0.08352 C12W 1 0.685809 0.376175 0.241892 10.13000 0.09183 AFIX 43 H12W 2 0.658182 0.503679 0.226818 10.13000 -1.20000 AFIX 65 N13W 3 0.686028 0.380374 0.280710 10.13000 0.09325 C14W 1 0.727319 0.189806 0.303241 10.13000 0.09280 AFIX 43 H14W 2 0.727465 0.192616 0.329213 10.13000 -1.20000 AFIX 65 C15W 1 0.768393 -0.004962 0.286952 10.13000 0.08450 AFIX 43 H15W 2 0.796020 -0.132465 0.302026 10.13000 -1.20000 AFIX 65 C16W 1 0.768175 -0.009164 0.248134 10.13000 0.08074 AFIX 43 H16W 2 0.795656 -0.139477 0.237236 10.13000 -1.20000 AFIX 66 C21W 1 0.691985 0.047157 0.123907 10.13000 0.06747 C22W 1 0.650516 0.268735 0.110339 10.13000 0.05953 C23W 1 0.647420 0.336955 0.072648 10.13000 0.04286 AFIX 43 H23W 2 0.619674 0.485206 0.063570 10.13000 -1.20000 AFIX 65 C24W 1 0.685794 0.183599 0.048524 10.13000 0.06293 AFIX 43 H24W 2 0.683723 0.229244 0.023307 10.13000 -1.20000 AFIX 65 C25W 1 0.727264 -0.037980 0.062092 10.13000 0.07018 AFIX 43 H25W 2 0.752938 -0.140585 0.045951 10.13000 -1.20000 AFIX 65 C26W 1 0.730360 -0.106203 0.099783 10.13000 0.06765 AFIX 43 H26W 2 0.758106 -0.254454 0.108860 10.13000 -1.20000 AFIX 0 MOLE 2 F22X 5 0.122739 0.279087 0.203336 10.17000 0.07294 O1X 4 0.231431 0.900655 0.176115 10.17000 0.05470 C1X 1 0.219031 0.678165 0.181947 10.17000 0.07636 N1X 3 0.211431 0.494608 0.155183 10.17000 0.08107 AFIX 43 H1X 2 0.205915 0.341729 0.163377 10.17000 -1.20000 AFIX 66 C11X 1 0.211109 0.513153 0.117052 10.17000 0.09970 C12X 1 0.166351 0.331192 0.094080 10.17000 0.10012 AFIX 43 H12X 2 0.138222 0.201371 0.104757 10.17000 -1.20000 AFIX 65 N13X 3 0.163636 0.343261 0.055150 10.17000 0.11729 C14X 1 0.205679 0.537293 0.039192 10.17000 0.12040 AFIX 43 H14X 2 0.203862 0.545368 0.013146 10.17000 -1.20000 AFIX 65 C15X 1 0.250436 0.719256 0.062164 10.17000 0.11787 AFIX 43 H15X 2 0.278565 0.849076 0.051486 10.17000 -1.20000 AFIX 65 C16X 1 0.253152 0.707190 0.101093 10.17000 0.10941 AFIX 43 H16X 2 0.283098 0.828936 0.116463 10.17000 -1.20000 AFIX 66 C21X 1 0.214896 0.653537 0.222576 10.17000 0.10209 C22X 1 0.165924 0.446191 0.229877 10.17000 0.10103 C23X 1 0.160685 0.376432 0.266909 10.17000 0.06761 AFIX 43 H23X 2 0.127919 0.237703 0.271794 10.17000 -1.20000 AFIX 65 C24X 1 0.204418 0.514018 0.296639 10.17000 0.09085 AFIX 43 H24X 2 0.200912 0.467344 0.321416 10.17000 -1.20000 AFIX 65 C25X 1 0.253390 0.721364 0.289338 10.17000 0.10040 AFIX 43 H25X 2 0.282651 0.813418 0.309230 10.17000 -1.20000 AFIX 65 C26X 1 0.258631 0.791126 0.252307 10.17000 0.09780 AFIX 43 H26X 2 0.291397 0.929855 0.247422 10.17000 -1.20000 AFIX 0 MOLE 3 F22Y 5 1.055116 0.885775 0.123097 10.17000 0.07996 O1Y 4 0.953849 0.268632 0.155476 10.17000 0.05783 C1Y 1 0.938789 0.487951 0.143543 10.17000 0.05718 N1Y 3 0.945186 0.669743 0.171574 10.17000 0.05337 AFIX 43 H1Y 2 0.934390 0.829977 0.168212 10.17000 -1.20000 AFIX 66 C11Y 1 0.972705 0.550349 0.207336 10.17000 0.03416 C12Y 1 1.019651 0.741896 0.227296 10.17000 0.01573 AFIX 43 H12Y 2 1.051418 0.852456 0.214837 10.17000 -1.20000 AFIX 65 N13Y 3 1.019116 0.768197 0.265879 10.17000 0.01886 C14Y 1 0.971635 0.602952 0.284502 10.17000 0.02910 AFIX 43 H14Y 2 0.971278 0.620550 0.310317 10.17000 -1.20000 AFIX 65 C15Y 1 0.924689 0.411404 0.264542 10.17000 0.03032 AFIX 43 H15Y 2 0.892922 0.300845 0.277002 10.17000 -1.20000 AFIX 65 C16Y 1 0.925223 0.385100 0.225959 10.17000 0.03549 AFIX 43 H16Y 2 0.893813 0.256942 0.212605 10.17000 -1.20000 AFIX 66 C21Y 1 0.951290 0.604280 0.105422 10.17000 0.01806 C22Y 1 1.010202 0.776959 0.096031 10.17000 0.03971 C23Y 1 1.013454 0.834577 0.058386 10.17000 0.05942 AFIX 43 H23Y 2 1.052870 0.950111 0.052103 10.17000 -1.20000 AFIX 65 C24Y 1 0.957795 0.719516 0.030131 10.17000 0.04632 AFIX 43 H24Y 2 0.959971 0.758067 0.004944 10.17000 -1.20000 AFIX 65 C25Y 1 0.898883 0.546836 0.039521 10.17000 0.03909 AFIX 43 H25Y 2 0.861643 0.469853 0.020617 10.17000 -1.20000 AFIX 65 C26Y 1 0.895630 0.489216 0.077166 10.17000 0.03474 AFIX 43 H26Y 2 0.856214 0.373682 0.083449 10.17000 -1.20000 AFIX 0 MOLE 4 F22Z 5 0.557205 -0.195836 0.200586 10.13000 0.09225 O1Z 4 0.411927 0.398283 0.159427 10.13000 0.03253 C1Z 1 0.435345 0.182437 0.166764 10.13000 0.05226 N1Z 3 0.454589 0.014997 0.140339 10.13000 0.06177 AFIX 43 H1Z 2 0.466930 -0.137370 0.148378 10.13000 -1.20000 AFIX 66 C11Z 1 0.457144 0.054104 0.102760 10.13000 0.05493 C12Z 1 0.486108 -0.151283 0.083682 10.13000 0.06030 AFIX 43 H12Z 2 0.508355 -0.294121 0.097030 10.13000 -1.20000 AFIX 65 N13Z 3 0.481822 -0.143183 0.044655 10.13000 0.06763 C14Z 1 0.448572 0.070304 0.024705 10.13000 0.06289 AFIX 43 H14Z 2 0.445704 0.075722 -0.001407 10.13000 -1.20000 AFIX 65 C15Z 1 0.419607 0.275692 0.043782 10.13000 0.06547 AFIX 43 H15Z 2 0.397361 0.418528 0.030434 10.13000 -1.20000 AFIX 65 C16Z 1 0.423893 0.267595 0.082809 10.13000 0.06262 AFIX 43 H16Z 2 0.404514 0.405014 0.095573 10.13000 -1.20000 AFIX 66 C21Z 1 0.449033 0.144124 0.208981 10.13000 0.20459 C22Z 1 0.516553 -0.015315 0.220660 10.13000 0.20821 C23Z 1 0.545968 -0.042866 0.258891 10.13000 0.21465 AFIX 43 H23Z 2 0.591144 -0.149541 0.266704 10.13000 -1.20000 AFIX 65 C24Z 1 0.507863 0.089022 0.285443 10.13000 0.21003 AFIX 43 H24Z 2 0.527544 0.070588 0.311023 10.13000 -1.20000 AFIX 65 C25Z 1 0.440343 0.248462 0.273765 10.13000 0.20715 AFIX 43 H25Z 2 0.414849 0.336703 0.291531 10.13000 -1.20000 AFIX 65 C26Z 1 0.410927 0.276015 0.235534 10.13000 0.20549 AFIX 43 H26Z 2 0.365752 0.382690 0.227721 10.13000 -1.20000 PART 0 DFIX 1.20 0.02 O1W C1W O1X C1X O1Y C1Y O1Z C1Z DFIX 1.37 0.02 N1W C1W N1X C1X N1Y C1Y N1Z C1Z DFIX 2.25 0.03 O1W N1W O1X N1X O1Y N1Y O1Z N1Z DFIX 1.39 0.02 N1W C11W N1X C11X N1Y C11Y N1Z C11Z DFIX 1.50 0.02 C1W C21W C1X C21X C1Y C21Y C1Z C21Z DFIX 2.35 0.03 N1Y C12Y DFIX 1.50 0.02 C1E C11E C1G C11G C1F C11F C1H C11H DFIX 1.23 0.02 C1E O1E C1G O1G C1F O1F C1H O1H DFIX 1.37 0.02 C1E N1E C1G N1G C1F N1F C1H N1H DFIX 1.40 0.02 N1E C21E N1G C21G N1F C21F N1H C21H HKLF 4 REM 11-009 is Fom in P21 at RT with Cu @ 40kV25mA to 0.89\%A REM R1 = 0.0594 for 5064 Fo > 4sig(Fo) and 0.0658 for all 5835 data REM 1315 parameters refined using 638 restraints END WGHT 0.0999 1.3575 REM Highest difference peak 0.160, deepest hole -0.191, 1-sigma level 0.044 Q1 1 0.2649 1.0396 0.1241 11.00000 0.05 0.16 Q2 1 0.6734 0.3660 0.1625 11.00000 0.05 0.16 Q3 1 0.9758 0.7264 0.2120 11.00000 0.05 0.15 Q4 1 0.7790 -0.0776 0.1923 11.00000 0.05 0.15 Q5 1 1.0000 0.7991 0.2506 11.00000 0.05 0.15 Q6 1 0.6944 0.5699 0.1111 11.00000 0.05 0.15 Q7 1 1.0020 1.0421 0.2279 11.00000 0.05 0.15 Q8 1 1.0232 0.8546 0.1588 11.00000 0.05 0.15 Q9 1 0.7148 1.0121 0.6326 11.00000 0.05 0.14 Q10 1 0.1663 0.1694 0.1928 11.00000 0.05 0.14 ; _cod_data_source_file gp5047.cif _cod_data_source_block Fom_O-11-009 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2105080 _cod_database_fobs_code 2105080 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group F F12A 0.61665(18) 0.3940(9) 0.20484(7) 0.0654(10) Uani d P 0.87 1 A -1 O O1A 0.7374(5) -0.2255(11) 0.16994(17) 0.0611(16) Uani d P 0.87 1 A -1 C C1A 0.7222(4) -0.0019(13) 0.17923(17) 0.0513(15) Uani d P 0.87 1 A -1 N N1A 0.7126(3) 0.1906(10) 0.15429(10) 0.0486(12) Uani d P 0.87 1 A -1 H H1A 0.7082 0.3407 0.1636 0.058 Uiso calc PR 0.87 1 A -1 C C11A 0.7143(3) 0.0694(13) 0.22009(12) 0.0440(13) Uani d P 0.87 1 A -1 C C12A 0.6643(3) 0.2531(11) 0.23194(12) 0.0457(13) Uani d P 0.87 1 A -1 C C13A 0.6566(3) 0.3054(15) 0.26833(15) 0.0577(15) Uani d P 0.87 1 A -1 H H13A 0.6217 0.4342 0.2748 0.069 Uiso calc PR 0.87 1 A -1 C C14A 0.7057(5) 0.1494(16) 0.29625(15) 0.072(2) Uani d P 0.87 1 A -1 H H14A 0.7051 0.1807 0.3218 0.086 Uiso calc PR 0.87 1 A -1 C C15A 0.7523(5) -0.0408(19) 0.28560(19) 0.072(2) Uani d P 0.87 1 A -1 H H15A 0.7828 -0.1409 0.3042 0.086 Uiso calc PR 0.87 1 A -1 C C16A 0.7574(4) -0.0961(14) 0.24792(17) 0.0545(15) Uani d P 0.87 1 A -1 H H16A 0.7878 -0.2356 0.2412 0.065 Uiso calc PR 0.87 1 A -1 C C21A 0.7089(3) 0.1803(11) 0.11538(12) 0.0359(11) Uani d P 0.87 1 A -1 C C22A 0.6681(3) 0.3736(14) 0.09502(16) 0.0570(16) Uani d P 0.87 1 A -1 H H22A 0.6447 0.5016 0.1081 0.068 Uiso calc PR 0.87 1 A -1 N N23A 0.6592(3) 0.3929(11) 0.05655(11) 0.0564(12) Uani d P 0.87 1 A -1 C C24A 0.6953(5) 0.2069(16) 0.03895(17) 0.0650(19) Uani d P 0.87 1 A -1 H H24A 0.6914 0.2148 0.0128 0.078 Uiso calc PR 0.87 1 A -1 C C25A 0.7388(5) 0.0004(15) 0.05770(18) 0.058(2) Uani d P 0.87 1 A -1 H H25A 0.7623 -0.1256 0.0442 0.070 Uiso calc PR 0.87 1 A -1 C C26A 0.7458(3) -0.0117(12) 0.09557(15) 0.0465(13) Uani d P 0.87 1 A -1 H H26A 0.7748 -0.1459 0.1086 0.056 Uiso calc PR 0.87 1 A -1 F F12B 0.11662(19) 0.3096(9) 0.13382(7) 0.0630(10) Uani d P 0.83 1 B -1 O O1B 0.2384(7) 0.9343(15) 0.1828(3) 0.060(2) Uani d P 0.83 1 B -1 C C1B 0.2210(5) 0.7171(12) 0.17087(17) 0.0401(14) Uani d P 0.83 1 B -1 N N1B 0.2154(3) 0.5166(9) 0.19422(10) 0.0427(11) Uani d P 0.83 1 B -1 H H1B 0.2098 0.3672 0.1841 0.051 Uiso calc PR 0.83 1 B -1 C C11B 0.2096(3) 0.6627(11) 0.12957(12) 0.0383(11) Uani d P 0.83 1 B -1 C C12B 0.1568(3) 0.4647(13) 0.11208(14) 0.0487(14) Uani d P 0.83 1 B -1 C C13B 0.1456(3) 0.4249(14) 0.07383(13) 0.0535(15) Uani d P 0.83 1 B -1 H H13B 0.1124 0.2907 0.0633 0.064 Uiso calc PR 0.83 1 B -1 C C14B 0.1838(4) 0.5850(14) 0.05137(14) 0.0522(15) Uani d P 0.83 1 B -1 H H14B 0.1774 0.5569 0.0255 0.063 Uiso calc PR 0.83 1 B -1 C C15B 0.2313(4) 0.7856(18) 0.06667(15) 0.0648(19) Uani d P 0.83 1 B -1 H H15B 0.2544 0.8990 0.0511 0.078 Uiso calc PR 0.83 1 B -1 C C16B 0.2450(3) 0.8200(14) 0.10576(14) 0.0482(14) Uani d P 0.83 1 B -1 H H16B 0.2791 0.9534 0.1159 0.058 Uiso calc PR 0.83 1 B -1 C C21B 0.2179(3) 0.5298(13) 0.23371(13) 0.0458(14) Uani d P 0.83 1 B -1 C C22B 0.1794(3) 0.3266(12) 0.24978(14) 0.0467(14) Uani d P 0.83 1 B -1 H H22B 0.1553 0.1970 0.2340 0.056 Uiso calc PR 0.83 1 B -1 N N23B 0.1754(3) 0.3093(13) 0.28691(12) 0.0594(14) Uani d P 0.83 1 B -1 C C24B 0.2110(5) 0.4786(15) 0.30811(18) 0.0564(17) Uani d P 0.83 1 B -1 H H24B 0.2092 0.4652 0.3339 0.068 Uiso calc PR 0.83 1 B -1 C C25B 0.2543(5) 0.6919(18) 0.29504(18) 0.062(2) Uani d P 0.83 1 B -1 H H25B 0.2788 0.8167 0.3116 0.075 Uiso calc PR 0.83 1 B -1 C C26B 0.2579(4) 0.7040(14) 0.25738(15) 0.0471(14) Uani d P 0.83 1 B -1 H H26B 0.2883 0.8338 0.2479 0.056 Uiso calc PR 0.83 1 B -1 F F12C 1.0459(2) 0.9066(9) 0.20364(7) 0.0662(10) Uani d P 0.83 1 C -1 O O1C 0.9227(4) 0.2770(11) 0.15497(15) 0.0536(13) Uani d P 0.83 1 C -1 C C1C 0.9415(4) 0.4960(14) 0.16617(16) 0.0493(16) Uani d P 0.83 1 C -1 N N1C 0.9465(3) 0.7003(10) 0.14310(11) 0.0468(11) Uani d P 0.83 1 C -1 H H1C 0.9513 0.8484 0.1537 0.056 Uiso calc PR 0.83 1 C -1 C C11C 0.9544(4) 0.5719(19) 0.20840(15) 0.053(2) Uani d P 0.83 1 C -1 C C12C 1.0002(5) 0.760(2) 0.2247(2) 0.064(3) Uani d P 0.83 1 C -1 C C13C 1.0161(7) 0.815(2) 0.2640(3) 0.089(5) Uani d P 0.83 1 C -1 H H13C 1.0476 0.9552 0.2736 0.107 Uiso calc PR 0.83 1 C -1 C C14C 0.9821(7) 0.649(2) 0.2863(2) 0.072(3) Uani d P 0.83 1 C -1 H H14C 0.9921 0.6697 0.3123 0.087 Uiso calc PR 0.83 1 C -1 C C15C 0.9322(6) 0.445(2) 0.2708(2) 0.062(3) Uani d P 0.83 1 C -1 H H15C 0.9076 0.3368 0.2866 0.075 Uiso calc PR 0.83 1 C -1 C C16C 0.9192(6) 0.405(2) 0.2329(2) 0.064(3) Uani d P 0.83 1 C -1 H H16C 0.8870 0.2671 0.2231 0.077 Uiso calc PR 0.83 1 C -1 C C21C 0.9447(4) 0.6945(14) 0.10344(14) 0.0414(16) Uani d P 0.83 1 C -1 C C22C 0.9853(3) 0.8832(14) 0.08752(14) 0.0509(15) Uani d P 0.83 1 C -1 H H22C 1.0122 1.0075 0.1035 0.061 Uiso calc PR 0.83 1 C -1 N N23C 0.9896(3) 0.9043(12) 0.05095(13) 0.0548(13) Uani d P 0.83 1 C -1 C C24C 0.9524(7) 0.702(3) 0.02853(17) 0.072(4) Uani d P 0.83 1 C -1 H H24C 0.9554 0.7035 0.0028 0.086 Uiso calc PR 0.83 1 C -1 C C25C 0.9145(5) 0.513(2) 0.0421(2) 0.057(3) Uani d P 0.83 1 C -1 H H25C 0.8898 0.3884 0.0257 0.068 Uiso calc PR 0.83 1 C -1 C C26C 0.9090(5) 0.490(2) 0.0810(2) 0.063(3) Uani d P 0.83 1 C -1 H H26C 0.8838 0.3510 0.0909 0.076 Uiso calc PR 0.83 1 C -1 F F12D 0.54501(19) -0.1874(9) 0.12603(7) 0.0703(11) Uani d P 0.87 1 D -1 O O1D 0.4286(6) 0.4349(14) 0.1593(3) 0.069(2) Uani d P 0.87 1 D -1 C C1D 0.4419(4) 0.2167(12) 0.15033(16) 0.0440(13) Uani d P 0.87 1 D -1 N N1D 0.4494(3) 0.0152(10) 0.17516(11) 0.0467(11) Uani d P 0.87 1 D -1 H H1D 0.4533 -0.1357 0.1660 0.056 Uiso calc PR 0.87 1 D -1 C C11D 0.4483(3) 0.1584(12) 0.11076(13) 0.0440(13) Uani d P 0.87 1 D -1 C C12D 0.4979(3) -0.0417(14) 0.09936(15) 0.0527(15) Uani d P 0.87 1 D -1 C C13D 0.5013(3) -0.0914(15) 0.06184(15) 0.0570(15) Uani d P 0.87 1 D -1 H H13D 0.5350 -0.2237 0.0555 0.068 Uiso calc PR 0.87 1 D -1 C C14D 0.4590(5) 0.0404(17) 0.03548(17) 0.068(2) Uani d P 0.87 1 D -1 H H14D 0.4634 0.0054 0.0104 0.081 Uiso calc PR 0.87 1 D -1 C C15D 0.4056(6) 0.240(2) 0.0445(2) 0.077(3) Uani d P 0.87 1 D -1 H H15D 0.3744 0.3352 0.0256 0.092 Uiso calc PR 0.87 1 D -1 C C16D 0.4012(5) 0.2878(18) 0.08191(18) 0.068(2) Uani d P 0.87 1 D -1 H H16D 0.3646 0.4135 0.0879 0.081 Uiso calc PR 0.87 1 D -1 C C21D 0.4510(3) 0.0352(14) 0.21442(13) 0.0510(15) Uani d P 0.87 1 D -1 C C22D 0.4937(3) -0.1670(12) 0.23574(13) 0.0503(14) Uani d P 0.87 1 D -1 H H22D 0.5178 -0.2947 0.2228 0.060 Uiso calc PR 0.87 1 D -1 N N23D 0.5012(3) -0.1837(13) 0.27274(12) 0.0655(14) Uani d P 0.87 1 D -1 C C24D 0.4674(3) 0.0048(14) 0.29047(14) 0.0545(15) Uani d P 0.87 1 D -1 H H24D 0.4740 0.0011 0.3167 0.065 Uiso calc PR 0.87 1 D -1 C C25D 0.4251(4) 0.1965(15) 0.27300(14) 0.0581(17) Uani d P 0.87 1 D -1 H H25D 0.4015 0.3187 0.2871 0.070 Uiso calc PR 0.87 1 D -1 C C26D 0.4151(3) 0.2197(14) 0.23314(13) 0.0487(14) Uani d P 0.87 1 D -1 H H26D 0.3854 0.3542 0.2206 0.058 Uiso calc PR 0.87 1 D -1 F F12E 0.7145(3) 0.8784(14) 0.45631(12) 0.0638(16) Uani d PU 0.50 1 E -1 O O1E 0.588(3) 0.257(4) 0.4885(12) 0.059(7) Uani d PDU 0.50 1 E -1 C C1E 0.6071(11) 0.475(3) 0.4806(3) 0.049(3) Uani d PDU 0.50 1 E -1 N N1E 0.6165(5) 0.6706(19) 0.50600(17) 0.050(2) Uani d PDU 0.50 1 E -1 H H1E 0.6212 0.8214 0.4969 0.060 Uiso calc PR 0.50 1 E -1 C C11E 0.6168(12) 0.568(3) 0.4407(4) 0.045(4) Uani d PDU 0.50 1 E -1 C C12E 0.6647(9) 0.741(3) 0.4305(3) 0.044(3) Uani d PU 0.50 1 E -1 C C13E 0.6729(16) 0.810(5) 0.3930(6) 0.072(5) Uani d PU 0.50 1 E -1 H H13E 0.7082 0.9430 0.3883 0.086 Uiso calc PR 0.50 1 E -1 C C14E 0.6274(18) 0.677(7) 0.3635(7) 0.061(6) Uani d PU 0.50 1 E -1 H H14E 0.6274 0.7268 0.3385 0.073 Uiso calc PR 0.50 1 E -1 C C15E 0.584(2) 0.475(9) 0.3720(11) 0.059(6) Uani d PU 0.50 1 E -1 H H15E 0.5548 0.3738 0.3531 0.071 Uiso calc PR 0.50 1 E -1 C C16E 0.5823(11) 0.415(5) 0.4111(7) 0.046(4) Uani d PU 0.50 1 E -1 H H16E 0.5563 0.2642 0.4168 0.055 Uiso calc PR 0.50 1 E -1 C C21E 0.6195(9) 0.655(2) 0.5451(3) 0.034(3) Uani d PDU 0.50 1 E -1 C C22E 0.6612(8) 0.843(3) 0.5657(3) 0.047(3) Uani d PU 0.50 1 E -1 H H22E 0.6863 0.9680 0.5528 0.056 Uiso calc PR 0.50 1 E -1 N N23E 0.6697(8) 0.863(2) 0.6044(3) 0.051(3) Uani d PU 0.50 1 E -1 C C24E 0.6376(17) 0.681(4) 0.6229(6) 0.054(5) Uani d PU 0.50 1 E -1 H H24E 0.6455 0.6818 0.6491 0.064 Uiso calc PR 0.50 1 E -1 C C25E 0.588(2) 0.475(7) 0.6018(12) 0.052(6) Uani d PU 0.50 1 E -1 H H25E 0.5586 0.3654 0.6152 0.062 Uiso calc PR 0.50 1 E -1 C C26E 0.5846(17) 0.440(4) 0.5677(6) 0.055(5) Uani d PU 0.50 1 E -1 H H26E 0.5618 0.2909 0.5562 0.066 Uiso calc PR 0.50 1 E -1 F F12G 0.7150(4) 0.8899(17) 0.53393(14) 0.0807(19) Uani d PU 0.50 1 F -2 O O1G 0.604(3) 0.249(4) 0.4877(13) 0.064(7) Uani d PDU 0.50 1 F -2 C C1G 0.6125(11) 0.474(3) 0.4973(4) 0.054(4) Uani d PDU 0.50 1 F -2 N N1G 0.6164(6) 0.676(2) 0.4738(2) 0.065(2) Uani d PDU 0.50 1 F -2 H H1G 0.6233 0.8244 0.4841 0.078 Uiso calc PR 0.50 1 F -2 C C11G 0.6300(9) 0.544(3) 0.5385(4) 0.057(4) Uani d PDU 0.50 1 F -2 C C12G 0.6729(9) 0.733(3) 0.5549(3) 0.045(3) Uani d PU 0.50 1 F -2 C C13G 0.6883(9) 0.794(3) 0.5930(4) 0.057(3) Uani d PU 0.50 1 F -2 H H13G 0.7217 0.9295 0.6031 0.069 Uiso calc PR 0.50 1 F -2 C C14G 0.6459(18) 0.621(5) 0.6147(5) 0.060(5) Uani d PU 0.50 1 F -2 H H14G 0.6486 0.6530 0.6404 0.072 Uiso calc PR 0.50 1 F -2 C C15G 0.605(2) 0.426(7) 0.6013(11) 0.051(6) Uani d PU 0.50 1 F -2 H H15G 0.5840 0.3040 0.6163 0.061 Uiso calc PR 0.50 1 F -2 C C16G 0.5935(16) 0.412(6) 0.5596(6) 0.070(7) Uani d PU 0.50 1 F -2 H H16G 0.5553 0.2930 0.5483 0.084 Uiso calc PR 0.50 1 F -2 C C21G 0.6102(14) 0.665(3) 0.4340(4) 0.051(4) Uani d PDU 0.50 1 F -2 C C22G 0.6538(9) 0.845(3) 0.4177(4) 0.063(4) Uani d PU 0.50 1 F -2 H H22G 0.6861 0.9567 0.4340 0.076 Uiso calc PR 0.50 1 F -2 N N23G 0.6555(13) 0.877(3) 0.3815(4) 0.073(5) Uani d PU 0.50 1 F -2 C C24G 0.6058(19) 0.661(7) 0.3602(9) 0.071(7) Uani d PU 0.50 1 F -2 H H24G 0.6060 0.6501 0.3343 0.085 Uiso calc PR 0.50 1 F -2 C C25G 0.564(2) 0.493(10) 0.3755(12) 0.068(8) Uani d PU 0.50 1 F -2 H H25G 0.5327 0.3813 0.3589 0.081 Uiso calc PR 0.50 1 F -2 C C26G 0.5583(12) 0.455(5) 0.4129(8) 0.056(5) Uani d PU 0.50 1 F -2 H H26G 0.5288 0.3269 0.4231 0.067 Uiso calc PR 0.50 1 F -2 F F12F 0.2125(3) -0.2157(14) 0.46362(12) 0.0633(15) Uani d PU 0.50 1 G -1 O O1F 0.093(2) 0.407(4) 0.4964(9) 0.063(5) Uani d PDU 0.50 1 G -1 C C1F 0.1132(16) 0.194(3) 0.4885(4) 0.040(4) Uani d PDU 0.50 1 G -1 N N1F 0.1216(5) -0.0057(16) 0.51310(17) 0.0477(19) Uani d PDU 0.50 1 G -1 H H1F 0.1282 -0.1563 0.5043 0.057 Uiso calc PR 0.50 1 G -1 C C11F 0.1171(9) 0.135(3) 0.4484(3) 0.053(3) Uani d PDU 0.50 1 G -1 C C12F 0.1663(7) -0.065(3) 0.4380(3) 0.051(3) Uani d PU 0.50 1 G -1 C C13F 0.1714(8) -0.117(3) 0.3990(3) 0.056(3) Uani d PU 0.50 1 G -1 H H13F 0.2047 -0.2490 0.3922 0.067 Uiso calc PR 0.50 1 G -1 C C14F 0.127(2) 0.030(7) 0.3726(8) 0.078(8) Uani d PU 0.50 1 G -1 H H14F 0.1340 -0.0165 0.3482 0.093 Uiso calc PR 0.50 1 G -1 C C15F 0.071(2) 0.242(7) 0.3732(8) 0.130(10) Uani d PU 0.50 1 G -1 H H15F 0.0439 0.3415 0.3537 0.156 Uiso calc PR 0.50 1 G -1 C C16F 0.071(2) 0.258(6) 0.4206(9) 0.068(6) Uani d PU 0.50 1 G -1 H H16F 0.0316 0.3696 0.4281 0.082 Uiso calc PR 0.50 1 G -1 C C21F 0.1200(10) 0.020(3) 0.5523(3) 0.053(3) Uani d PDU 0.50 1 G -1 C C22F 0.0768(17) 0.264(7) 0.5690(7) 0.070(6) Uani d PU 0.50 1 G -1 H H22F 0.0484 0.4050 0.5577 0.084 Uiso calc PR 0.50 1 G -1 N N23F 0.0990(12) 0.180(4) 0.6095(5) 0.074(5) Uani d PU 0.50 1 G -1 C C24F 0.1347(19) -0.005(6) 0.6276(9) 0.073(6) Uani d PU 0.50 1 G -1 H H24F 0.1369 -0.0091 0.6537 0.087 Uiso calc PR 0.50 1 G -1 C C25F 0.1687(10) -0.190(3) 0.6109(4) 0.061(4) Uani d PU 0.50 1 G -1 H H25F 0.1952 -0.3263 0.6245 0.073 Uiso calc PR 0.50 1 G -1 C C26F 0.1639(8) -0.177(2) 0.5749(3) 0.054(3) Uani d PU 0.50 1 G -1 H H26F 0.1906 -0.3034 0.5627 0.065 Uiso calc PR 0.50 1 G -1 F F12H 0.2167(4) -0.2108(17) 0.53712(14) 0.0795(19) Uani d PU 0.50 1 H -2 O O1H 0.096(2) 0.420(4) 0.4897(9) 0.074(7) Uani d PDU 0.50 1 H -2 C C1H 0.1070(18) 0.199(4) 0.5009(4) 0.052(5) Uani d PDU 0.50 1 H -2 N N1H 0.1165(5) -0.0014(19) 0.4774(2) 0.053(2) Uani d PDU 0.50 1 H -2 H H1H 0.1233 -0.1510 0.4874 0.064 Uiso calc PR 0.50 1 H -2 C C11H 0.1220(9) 0.136(3) 0.5426(4) 0.058(3) Uani d PDU 0.50 1 H -2 C C12H 0.1732(8) -0.060(3) 0.5606(3) 0.055(3) Uani d PU 0.50 1 H -2 C C13H 0.1876(9) -0.110(3) 0.5993(4) 0.066(4) Uani d PU 0.50 1 H -2 H H13H 0.2206 -0.2470 0.6090 0.079 Uiso calc PR 0.50 1 H -2 C C14H 0.1517(15) 0.049(6) 0.6222(8) 0.074(7) Uani d PU 0.50 1 H -2 H H14H 0.1632 0.0214 0.6481 0.089 Uiso calc PR 0.50 1 H -2 C C15H 0.0946(16) 0.267(5) 0.6084(7) 0.106(9) Uani d PU 0.50 1 H -2 H H15H 0.0690 0.3911 0.6215 0.128 Uiso calc PR 0.50 1 H -2 C C16H 0.0923(19) 0.221(6) 0.5678(9) 0.077(7) Uani d PU 0.50 1 H -2 H H16H 0.0430 0.2979 0.5566 0.093 Uiso calc PR 0.50 1 H -2 C C21H 0.1160(10) 0.016(3) 0.4387(3) 0.056(3) Uani d PDU 0.50 1 H -2 C C22H 0.077(2) 0.208(6) 0.4128(8) 0.064(6) Uani d PU 0.50 1 H -2 H H22H 0.0472 0.3417 0.4219 0.076 Uiso calc PR 0.50 1 H -2 N N23H 0.0818(14) 0.198(3) 0.3818(4) 0.066(4) Uani d PU 0.50 1 H -2 C C24H 0.1253(18) -0.025(6) 0.3641(8) 0.059(5) Uani d PU 0.50 1 H -2 H H24H 0.1283 -0.0270 0.3384 0.071 Uiso calc PR 0.50 1 H -2 C C25H 0.1557(8) -0.198(3) 0.3842(3) 0.054(3) Uani d PU 0.50 1 H -2 H H25H 0.1796 -0.3394 0.3743 0.065 Uiso calc PR 0.50 1 H -2 C C26H 0.1533(7) -0.177(2) 0.4207(4) 0.052(3) Uani d PU 0.50 1 H -2 H H26H 0.1794 -0.3064 0.4360 0.063 Uiso calc PR 0.50 1 H -2 F F22W 0.6211(16) 0.414(8) 0.1280(7) 0.096(7) Uiso d P 0.13 1 I -3 O O1W 0.728(4) -0.243(10) 0.1790(14) 0.087(17) Uiso d PDU 0.13 1 I -3 C C1W 0.710(5) -0.037(10) 0.1645(8) 0.090(12) Uiso d PDU 0.13 1 I -3 N N1W 0.720(3) 0.181(10) 0.1866(8) 0.089(9) Uiso d PDU 0.13 1 I -3 H H1W 0.7232 0.3253 0.1754 0.107 Uiso calc PR 0.13 1 I -3 C C11W 0.727(3) 0.181(9) 0.2256(8) 0.084(9) Uiso d PGDU 0.13 1 I -3 C C12W 0.686(2) 0.376(8) 0.2419(9) 0.092(10) Uiso d PGU 0.13 1 I -3 H H12W 0.6582 0.5037 0.2268 0.110 Uiso calc PR 0.13 1 I -3 N N13W 0.686(2) 0.380(9) 0.2807(10) 0.093(11) Uiso d PGU 0.13 1 I -3 C C14W 0.727(3) 0.190(10) 0.3032(7) 0.093(12) Uiso d PGU 0.13 1 I -3 H H14W 0.7275 0.1926 0.3292 0.111 Uiso calc PR 0.13 1 I -3 C C15W 0.768(3) -0.005(9) 0.2870(13) 0.085(12) Uiso d PGU 0.13 1 I -3 H H15W 0.7960 -0.1325 0.3020 0.101 Uiso calc PR 0.13 1 I -3 C C16W 0.768(3) -0.009(8) 0.2481(13) 0.081(11) Uiso d PGU 0.13 1 I -3 H H16W 0.7957 -0.1395 0.2372 0.097 Uiso calc PR 0.13 1 I -3 C C21W 0.692(2) 0.047(7) 0.1239(6) 0.067(9) Uiso d PGDU 0.13 1 I -3 C C22W 0.6505(18) 0.269(6) 0.1103(7) 0.060(8) Uiso d PGU 0.13 1 I -3 C C23W 0.6474(17) 0.337(6) 0.0726(8) 0.043(8) Uiso d PGU 0.13 1 I -3 H H23W 0.6197 0.4852 0.0636 0.051 Uiso calc PR 0.13 1 I -3 C C24W 0.686(3) 0.184(8) 0.0485(7) 0.063(12) Uiso d PGU 0.13 1 I -3 H H24W 0.6837 0.2292 0.0233 0.076 Uiso calc PR 0.13 1 I -3 C C25W 0.727(3) -0.038(7) 0.0621(9) 0.070(13) Uiso d PGU 0.13 1 I -3 H H25W 0.7529 -0.1406 0.0460 0.084 Uiso calc PR 0.13 1 I -3 C C26W 0.730(2) -0.106(6) 0.0998(9) 0.068(11) Uiso d PGU 0.13 1 I -3 H H26W 0.7581 -0.2545 0.1089 0.081 Uiso calc PR 0.13 1 I -3 F F22X 0.1227(10) 0.279(4) 0.2033(4) 0.073(4) Uiso d P 0.17 1 J -3 O O1X 0.231(4) 0.901(8) 0.1761(14) 0.055(11) Uiso d PDU 0.17 1 J -3 C C1X 0.219(4) 0.678(8) 0.1819(8) 0.076(10) Uiso d PDU 0.17 1 J -3 N N1X 0.2114(17) 0.495(7) 0.1552(6) 0.081(7) Uiso d PDU 0.17 1 J -3 H H1X 0.2059 0.3417 0.1634 0.097 Uiso calc PR 0.17 1 J -3 C C11X 0.211(2) 0.513(8) 0.1171(6) 0.100(8) Uiso d PGDU 0.17 1 J -3 C C12X 0.1664(18) 0.331(7) 0.0941(8) 0.100(9) Uiso d PGU 0.17 1 J -3 H H12X 0.1382 0.2014 0.1048 0.120 Uiso calc PR 0.17 1 J -3 N N13X 0.1636(18) 0.343(7) 0.0552(8) 0.117(9) Uiso d PGU 0.17 1 J -3 C C14X 0.206(2) 0.537(8) 0.0392(6) 0.120(10) Uiso d PGU 0.17 1 J -3 H H14X 0.2039 0.5454 0.0131 0.144 Uiso calc PR 0.17 1 J -3 C C15X 0.250(2) 0.719(7) 0.0622(10) 0.118(11) Uiso d PGU 0.17 1 J -3 H H15X 0.2786 0.8491 0.0515 0.141 Uiso calc PR 0.17 1 J -3 C C16X 0.253(2) 0.707(7) 0.1011(9) 0.109(10) Uiso d PGU 0.17 1 J -3 H H16X 0.2831 0.8289 0.1165 0.131 Uiso calc PR 0.17 1 J -3 C C21X 0.215(2) 0.654(8) 0.2226(7) 0.102(11) Uiso d PGDU 0.17 1 J -3 C C22X 0.166(2) 0.446(7) 0.2299(7) 0.101(10) Uiso d PGU 0.17 1 J -3 C C23X 0.1607(17) 0.376(6) 0.2669(9) 0.068(9) Uiso d PGU 0.17 1 J -3 H H23X 0.1279 0.2377 0.2718 0.081 Uiso calc PR 0.17 1 J -3 C C24X 0.204(3) 0.514(8) 0.2966(6) 0.091(13) Uiso d PGU 0.17 1 J -3 H H24X 0.2009 0.4673 0.3214 0.109 Uiso calc PR 0.17 1 J -3 C C25X 0.253(3) 0.721(8) 0.2893(9) 0.100(15) Uiso d PGU 0.17 1 J -3 H H25X 0.2827 0.8134 0.3092 0.120 Uiso calc PR 0.17 1 J -3 C C26X 0.259(2) 0.791(7) 0.2523(11) 0.098(13) Uiso d PGU 0.17 1 J -3 H H26X 0.2914 0.9299 0.2474 0.117 Uiso calc PR 0.17 1 J -3 F F22Y 1.0551(10) 0.886(5) 0.1231(4) 0.080(5) Uiso d P 0.17 1 K -3 O O1Y 0.9538(16) 0.269(5) 0.1555(9) 0.058(9) Uiso d PDU 0.17 1 K -3 C C1Y 0.939(2) 0.488(5) 0.1435(6) 0.057(6) Uiso d PDU 0.17 1 K -3 N N1Y 0.9452(15) 0.670(5) 0.1716(5) 0.053(5) Uiso d PDU 0.17 1 K -3 H H1Y 0.9344 0.8300 0.1682 0.064 Uiso calc PR 0.17 1 K -3 C C11Y 0.9727(18) 0.550(5) 0.2073(5) 0.034(5) Uiso d PGDU 0.17 1 K -3 C C12Y 1.0197(14) 0.742(5) 0.2273(5) 0.016(5) Uiso d PGDU 0.17 1 K -3 H H12Y 1.0514 0.8525 0.2148 0.019 Uiso calc PR 0.17 1 K -3 N N13Y 1.0191(13) 0.768(5) 0.2659(5) 0.019(5) Uiso d PGU 0.17 1 K -3 C C14Y 0.9716(19) 0.603(7) 0.2845(6) 0.029(6) Uiso d PGU 0.17 1 K -3 H H14Y 0.9713 0.6206 0.3103 0.035 Uiso calc PR 0.17 1 K -3 C C15Y 0.925(2) 0.411(6) 0.2645(8) 0.030(6) Uiso d PGU 0.17 1 K -3 H H15Y 0.8929 0.3008 0.2770 0.036 Uiso calc PR 0.17 1 K -3 C C16Y 0.925(2) 0.385(5) 0.2260(8) 0.035(6) Uiso d PGU 0.17 1 K -3 H H16Y 0.8938 0.2569 0.2126 0.043 Uiso calc PR 0.17 1 K -3 C C21Y 0.9513(13) 0.604(5) 0.1054(5) 0.018(6) Uiso d PGDU 0.17 1 K -3 C C22Y 1.0102(11) 0.777(5) 0.0960(5) 0.040(6) Uiso d PGU 0.17 1 K -3 C C23Y 1.0135(15) 0.835(6) 0.0584(6) 0.059(9) Uiso d PGU 0.17 1 K -3 H H23Y 1.0529 0.9501 0.0521 0.071 Uiso calc PR 0.17 1 K -3 C C24Y 0.9578(19) 0.720(8) 0.0301(4) 0.046(12) Uiso d PGU 0.17 1 K -3 H H24Y 0.9600 0.7581 0.0049 0.056 Uiso calc PR 0.17 1 K -3 C C25Y 0.8989(19) 0.547(8) 0.0395(6) 0.039(10) Uiso d PGU 0.17 1 K -3 H H25Y 0.8616 0.4699 0.0206 0.047 Uiso calc PR 0.17 1 K -3 C C26Y 0.8956(15) 0.489(6) 0.0772(7) 0.035(9) Uiso d PGU 0.17 1 K -3 H H26Y 0.8562 0.3737 0.0834 0.042 Uiso calc PR 0.17 1 K -3 F F22Z 0.5572(15) -0.196(7) 0.2006(6) 0.092(7) Uiso d P 0.13 1 L -3 O O1Z 0.412(3) 0.398(7) 0.1594(12) 0.033(8) Uiso d PDU 0.13 1 L -3 C C1Z 0.435(3) 0.182(8) 0.1668(8) 0.052(9) Uiso d PDU 0.13 1 L -3 N N1Z 0.4546(19) 0.015(7) 0.1403(6) 0.062(6) Uiso d PDU 0.13 1 L -3 H H1Z 0.4669 -0.1374 0.1484 0.074 Uiso calc PR 0.13 1 L -3 C C11Z 0.457(3) 0.054(8) 0.1028(6) 0.055(7) Uiso d PGDU 0.13 1 L -3 C C12Z 0.486(2) -0.151(7) 0.0837(8) 0.060(8) Uiso d PGU 0.13 1 L -3 H H12Z 0.5084 -0.2941 0.0970 0.072 Uiso calc PR 0.13 1 L -3 N N13Z 0.4818(19) -0.143(7) 0.0447(8) 0.068(8) Uiso d PGU 0.13 1 L -3 C C14Z 0.449(3) 0.070(9) 0.0247(6) 0.063(10) Uiso d PGU 0.13 1 L -3 H H14Z 0.4457 0.0757 -0.0014 0.075 Uiso calc PR 0.13 1 L -3 C C15Z 0.420(3) 0.276(8) 0.0438(11) 0.065(10) Uiso d PGU 0.13 1 L -3 H H15Z 0.3974 0.4185 0.0304 0.079 Uiso calc PR 0.13 1 L -3 C C16Z 0.424(3) 0.268(7) 0.0828(11) 0.063(10) Uiso d PGU 0.13 1 L -3 H H16Z 0.4045 0.4050 0.0956 0.075 Uiso calc PR 0.13 1 L -3 C C21Z 0.449(5) 0.144(19) 0.2090(10) 0.20(3) Uiso d PGDU 0.13 1 L -3 C C22Z 0.517(5) -0.015(16) 0.221(2) 0.21(3) Uiso d PGU 0.13 1 L -3 C C23Z 0.546(3) -0.043(13) 0.259(2) 0.21(3) Uiso d PGU 0.13 1 L -3 H H23Z 0.5911 -0.1495 0.2667 0.258 Uiso calc PR 0.13 1 L -3 C C24Z 0.508(5) 0.089(17) 0.2854(11) 0.21(3) Uiso d PGU 0.13 1 L -3 H H24Z 0.5275 0.0706 0.3110 0.252 Uiso calc PR 0.13 1 L -3 C C25Z 0.440(5) 0.248(15) 0.2738(19) 0.21(3) Uiso d PGU 0.13 1 L -3 H H25Z 0.4148 0.3367 0.2915 0.249 Uiso calc PR 0.13 1 L -3 C C26Z 0.411(4) 0.276(15) 0.236(2) 0.21(3) Uiso d PGU 0.13 1 L -3 H H26Z 0.3658 0.3827 0.2277 0.247 Uiso calc PR 0.13 1 L -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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F12A 0.0686(18) 0.064(3) 0.0654(16) 0.024(2) 0.0162(13) 0.0040(18) O1A 0.097(4) 0.037(3) 0.051(3) 0.016(3) 0.016(3) -0.005(2) C1A 0.059(4) 0.040(4) 0.056(3) -0.005(3) 0.012(3) -0.003(3) N1A 0.061(3) 0.043(3) 0.044(2) 0.008(2) 0.0128(17) -0.005(2) C11A 0.049(3) 0.039(4) 0.043(2) 0.004(3) 0.0024(19) 0.014(3) C12A 0.060(3) 0.028(3) 0.047(2) -0.003(3) 0.003(2) 0.008(2) C13A 0.061(3) 0.050(4) 0.066(3) 0.005(3) 0.021(3) 0.007(3) C14A 0.107(5) 0.063(5) 0.048(3) -0.003(5) 0.016(3) -0.004(3) C15A 0.076(5) 0.078(6) 0.058(3) 0.013(5) 0.001(3) 0.035(4) C16A 0.065(3) 0.036(4) 0.062(3) 0.010(3) 0.006(2) 0.005(3) C21A 0.039(2) 0.024(3) 0.047(2) 0.000(2) 0.0104(19) -0.006(2) C22A 0.067(3) 0.056(5) 0.050(3) 0.006(3) 0.012(3) -0.021(3) N23A 0.088(3) 0.042(3) 0.039(2) 0.001(3) 0.007(2) -0.002(2) C24A 0.098(5) 0.058(5) 0.043(3) -0.016(4) 0.021(3) -0.009(3) C25A 0.079(4) 0.040(4) 0.061(3) -0.007(4) 0.027(3) -0.020(3) C26A 0.057(3) 0.025(3) 0.059(3) 0.005(3) 0.015(2) -0.007(2) F12B 0.078(2) 0.063(2) 0.0469(14) -0.025(2) 0.0041(13) 0.0053(16) O1B 0.085(5) 0.033(3) 0.059(4) -0.001(3) -0.001(3) -0.002(3) C1B 0.050(3) 0.023(4) 0.046(3) -0.012(3) 0.003(3) 0.001(3) N1B 0.068(3) 0.024(3) 0.034(2) -0.003(2) 0.0023(18) -0.005(2) C11B 0.051(3) 0.023(3) 0.040(2) 0.006(2) 0.003(2) 0.000(2) C12B 0.053(3) 0.039(4) 0.054(3) -0.002(3) 0.008(2) 0.008(3) C13B 0.069(3) 0.046(4) 0.043(3) -0.003(3) -0.001(2) -0.008(3) C14B 0.077(4) 0.042(4) 0.037(2) -0.004(3) 0.007(2) -0.004(3) C15B 0.080(4) 0.067(5) 0.053(3) 0.002(4) 0.028(3) 0.013(3) C16B 0.055(3) 0.044(4) 0.047(2) -0.004(3) 0.014(2) -0.001(3) C21B 0.054(3) 0.042(4) 0.044(3) -0.007(3) 0.017(2) -0.004(3) C22B 0.072(4) 0.031(3) 0.039(3) 0.003(3) 0.015(2) 0.005(2) N23B 0.077(3) 0.061(4) 0.043(2) 0.012(3) 0.017(2) 0.009(3) C24B 0.076(4) 0.049(4) 0.045(3) 0.014(3) 0.013(3) 0.005(3) C25B 0.075(4) 0.059(5) 0.050(3) 0.000(4) 0.001(3) -0.013(3) C26B 0.060(3) 0.033(4) 0.049(3) -0.015(3) 0.011(2) -0.007(3) F12C 0.083(2) 0.059(2) 0.0535(15) -0.028(2) 0.0021(14) 0.0036(17) O1C 0.070(4) 0.037(3) 0.054(3) -0.017(3) 0.012(2) -0.0036(19) C1C 0.052(3) 0.046(5) 0.053(3) 0.008(3) 0.019(3) -0.001(3) N1C 0.069(3) 0.031(3) 0.044(2) -0.002(2) 0.0184(19) -0.002(2) C11C 0.036(4) 0.079(6) 0.044(3) -0.013(4) 0.007(2) 0.009(3) C12C 0.049(4) 0.082(6) 0.057(4) -0.003(4) -0.003(3) 0.032(4) C13C 0.107(7) 0.071(8) 0.081(5) 0.013(6) -0.016(4) 0.039(5) C14C 0.102(7) 0.067(7) 0.047(3) 0.012(5) 0.010(3) 0.000(4) C15C 0.087(6) 0.053(6) 0.052(4) 0.002(4) 0.024(4) 0.015(4) C16C 0.076(4) 0.061(5) 0.060(5) -0.012(4) 0.023(3) -0.002(4) C21C 0.055(4) 0.022(3) 0.044(3) 0.013(3) -0.005(2) -0.003(2) C22C 0.057(3) 0.045(4) 0.048(3) -0.007(3) -0.002(2) -0.015(3) N23C 0.085(4) 0.036(3) 0.045(2) -0.003(3) 0.014(2) -0.001(2) C24C 0.115(8) 0.063(6) 0.037(3) 0.005(5) 0.013(3) -0.005(3) C25C 0.065(5) 0.047(5) 0.053(4) 0.006(4) -0.008(3) -0.019(3) C26C 0.060(4) 0.073(6) 0.052(4) 0.003(4) -0.007(3) 0.003(3) F12D 0.0782(19) 0.076(3) 0.0582(15) 0.034(2) 0.0142(14) 0.0043(18) O1D 0.092(6) 0.035(4) 0.083(4) -0.006(3) 0.021(3) -0.001(3) C1D 0.046(3) 0.029(4) 0.056(3) 0.004(3) 0.006(2) 0.002(3) N1D 0.064(3) 0.023(3) 0.055(2) -0.005(2) 0.0151(19) -0.004(2) C11D 0.048(3) 0.025(3) 0.061(3) -0.008(2) 0.015(2) -0.005(3) C12D 0.045(3) 0.052(4) 0.063(3) 0.002(3) 0.015(3) 0.002(3) C13D 0.066(3) 0.057(4) 0.051(3) -0.014(3) 0.020(3) -0.006(3) C14D 0.089(4) 0.066(6) 0.047(3) -0.011(5) 0.007(3) 0.016(4) C15D 0.089(5) 0.073(6) 0.065(4) -0.007(5) -0.001(3) 0.020(4) C16D 0.067(5) 0.063(5) 0.072(4) 0.006(4) 0.008(3) 0.021(4) C21D 0.045(3) 0.062(4) 0.047(2) -0.015(3) 0.008(2) -0.010(3) C22D 0.063(3) 0.033(3) 0.055(3) 0.004(3) 0.008(2) -0.005(2) N23D 0.071(3) 0.060(4) 0.063(3) -0.001(3) 0.005(2) -0.006(3) C24D 0.060(3) 0.051(4) 0.051(3) 0.000(3) 0.001(2) -0.014(3) C25D 0.060(3) 0.061(5) 0.057(3) 0.001(3) 0.022(2) -0.017(3) C26D 0.043(3) 0.056(4) 0.049(2) -0.004(3) 0.012(2) -0.007(3) F12E 0.070(3) 0.074(4) 0.049(2) -0.031(3) 0.016(2) -0.014(3) O1E 0.083(16) 0.036(9) 0.060(8) -0.026(9) 0.017(8) -0.005(7) C1E 0.056(6) 0.050(9) 0.040(6) -0.001(5) 0.006(6) 0.006(6) N1E 0.081(5) 0.038(6) 0.032(4) -0.009(4) 0.013(3) 0.006(4) C11E 0.047(7) 0.054(10) 0.031(5) 0.000(7) -0.004(4) -0.001(6) C12E 0.062(7) 0.046(7) 0.026(6) 0.013(6) 0.009(5) 0.011(4) C13E 0.080(10) 0.078(13) 0.059(10) -0.015(9) 0.014(8) 0.003(8) C14E 0.055(12) 0.082(13) 0.047(8) -0.016(8) 0.015(8) 0.000(8) C15E 0.063(16) 0.070(11) 0.045(8) 0.006(11) 0.008(9) -0.027(7) C16E 0.029(9) 0.060(9) 0.050(6) 0.011(7) 0.009(7) -0.009(6) C21E 0.044(7) 0.017(6) 0.043(5) -0.002(5) 0.012(5) 0.009(4) C22E 0.063(7) 0.044(8) 0.033(6) -0.013(6) 0.006(5) 0.009(5) N23E 0.077(7) 0.047(7) 0.030(5) 0.002(5) 0.007(4) 0.002(4) C24E 0.080(9) 0.053(11) 0.033(7) -0.006(9) 0.023(5) -0.004(6) C25E 0.059(13) 0.042(12) 0.060(9) 0.011(10) 0.029(10) 0.019(8) C26E 0.070(8) 0.044(7) 0.060(11) -0.023(6) 0.042(8) 0.004(7) F12G 0.094(4) 0.080(5) 0.065(3) -0.038(4) 0.000(3) 0.002(3) O1G 0.083(17) 0.038(8) 0.071(10) -0.003(6) 0.007(9) 0.001(7) C1G 0.055(7) 0.049(9) 0.061(8) 0.018(6) 0.015(8) 0.003(7) N1G 0.076(6) 0.051(7) 0.070(6) -0.006(5) 0.018(4) -0.001(5) C11G 0.041(6) 0.073(11) 0.057(6) -0.002(7) 0.005(5) 0.009(7) C12G 0.052(7) 0.045(8) 0.038(6) 0.003(6) 0.006(5) 0.003(5) C13G 0.057(7) 0.057(9) 0.056(9) 0.001(6) 0.000(6) 0.010(7) C14G 0.086(10) 0.060(12) 0.036(9) 0.030(8) 0.010(7) 0.001(7) C15G 0.053(11) 0.048(13) 0.050(9) 0.014(9) 0.003(7) 0.015(8) C16G 0.060(10) 0.121(15) 0.031(7) -0.003(9) 0.008(7) -0.001(8) C21G 0.061(8) 0.052(10) 0.039(6) 0.022(8) 0.001(6) 0.000(6) C22G 0.082(8) 0.067(10) 0.040(7) -0.022(8) 0.005(6) -0.016(7) N23G 0.103(11) 0.063(10) 0.057(9) -0.019(8) 0.021(7) -0.025(7) C24G 0.068(16) 0.078(12) 0.062(8) 0.001(10) -0.006(8) -0.046(8) C25G 0.056(14) 0.083(14) 0.065(10) -0.005(11) 0.014(9) -0.024(10) C26G 0.030(10) 0.074(10) 0.062(7) 0.020(8) 0.003(7) -0.018(6) F12F 0.077(3) 0.070(4) 0.046(2) 0.029(3) 0.020(2) 0.013(3) O1F 0.091(9) 0.027(8) 0.076(9) 0.014(6) 0.033(7) 0.001(6) C1F 0.041(7) 0.021(9) 0.059(7) 0.003(5) 0.011(8) 0.004(6) N1F 0.082(5) 0.023(5) 0.041(4) 0.004(4) 0.016(3) -0.005(3) C11F 0.061(7) 0.044(8) 0.060(6) -0.005(6) 0.026(5) -0.008(6) C12F 0.041(5) 0.068(8) 0.048(6) -0.005(6) 0.023(5) -0.012(5) C13F 0.082(7) 0.058(8) 0.034(7) -0.015(7) 0.025(6) -0.009(6) C14F 0.106(13) 0.084(18) 0.048(10) -0.007(12) 0.030(8) 0.008(10) C15F 0.130(17) 0.16(2) 0.104(14) 0.012(13) 0.037(14) 0.016(14) C16F 0.075(10) 0.079(15) 0.056(9) 0.000(10) 0.026(7) 0.013(9) C21F 0.062(8) 0.050(9) 0.050(6) -0.011(8) 0.018(6) -0.012(6) C22F 0.060(14) 0.100(11) 0.052(7) 0.017(9) 0.012(8) -0.045(7) N23F 0.088(10) 0.069(10) 0.078(7) -0.011(7) 0.055(7) -0.036(6) C24F 0.083(14) 0.062(11) 0.072(9) -0.018(8) 0.008(8) -0.005(7) C25F 0.074(8) 0.053(8) 0.057(8) 0.002(6) 0.015(5) 0.006(6) C26F 0.092(8) 0.020(5) 0.053(6) 0.007(5) 0.024(6) 0.008(5) F12H 0.088(4) 0.082(5) 0.066(3) 0.031(4) 0.002(3) -0.007(3) O1H 0.090(11) 0.046(10) 0.084(12) -0.017(7) 0.003(8) 0.014(6) C1H 0.046(7) 0.041(12) 0.071(8) 0.007(6) 0.021(9) -0.017(7) N1H 0.074(5) 0.030(5) 0.054(5) 0.001(4) 0.004(3) 0.005(4) C11H 0.054(6) 0.038(8) 0.085(7) -0.022(6) 0.018(6) -0.002(6) C12H 0.054(6) 0.057(8) 0.056(6) -0.004(7) 0.009(5) -0.008(6) C13H 0.073(8) 0.067(10) 0.056(8) 0.011(7) -0.001(6) -0.019(7) C14H 0.056(10) 0.083(16) 0.079(11) 0.029(12) -0.012(8) -0.021(10) C15H 0.121(14) 0.083(16) 0.102(10) 0.019(11) -0.029(9) -0.004(10) C16H 0.039(8) 0.112(17) 0.090(10) 0.016(9) 0.038(7) -0.013(11) C21H 0.052(7) 0.057(9) 0.062(7) 0.011(8) 0.024(6) 0.000(6) C22H 0.079(9) 0.054(10) 0.062(13) 0.040(8) 0.026(9) 0.020(9) N23H 0.090(8) 0.057(7) 0.046(6) -0.004(6) -0.002(5) 0.027(6) C24H 0.060(8) 0.052(11) 0.071(12) 0.002(7) 0.029(8) 0.005(9) C25H 0.067(7) 0.050(8) 0.048(7) -0.002(6) 0.018(5) -0.008(6) C26H 0.073(7) 0.038(6) 0.049(6) 0.007(5) 0.018(5) -0.006(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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 O1A C1A N1A 122.2(6) O1A C1A C11A 121.9(6) N1A C1A C11A 115.9(6) C1A N1A C21A 128.7(5) C1A N1A H1A 115.7 C21A N1A H1A 115.7 C12A C11A C16A 117.6(4) C12A C11A C1A 127.1(5) C16A C11A C1A 114.9(5) C13A C12A C11A 125.7(5) C13A C12A F12A 117.0(5) C11A C12A F12A 117.3(4) C12A C13A C14A 115.8(6) C12A C13A H13A 122.1 C14A C13A H13A 122.1 C15A C14A C13A 120.1(5) C15A C14A H14A 119.9 C13A C14A H14A 119.9 C14A C15A C16A 123.1(6) C14A C15A H15A 118.5 C16A C15A H15A 118.5 C15A C16A C11A 117.4(6) C15A C16A H16A 121.3 C11A C16A H16A 121.3 C22A C21A N1A 117.1(5) C22A C21A C26A 117.8(4) N1A C21A C26A 125.0(5) C21A C22A N23A 124.5(5) C21A C22A H22A 117.8 N23A C22A H22A 117.8 C24A N23A C22A 115.6(6) N23A C24A C25A 123.8(5) N23A C24A H24A 118.1 C25A C24A H24A 118.1 C26A C25A C24A 118.7(6) C26A C25A H25A 120.6 C24A C25A H25A 120.6 C25A C26A C21A 119.6(5) C25A C26A H26A 120.2 C21A C26A H26A 120.2 O1B C1B N1B 122.1(7) O1B C1B C11B 120.6(7) N1B C1B C11B 117.2(5) C1B N1B C21B 126.0(5) C1B N1B H1B 117.0 C21B N1B H1B 117.0 C16B C11B C12B 116.1(4) C16B C11B C1B 120.1(5) C12B C11B C1B 123.6(5) F12B C12B C13B 118.6(5) F12B C12B C11B 119.2(4) C13B C12B C11B 122.2(5) C14B C13B C12B 119.2(6) C14B C13B H13B 120.4 C12B C13B H13B 120.4 C15B C14B C13B 120.6(5) C15B C14B H14B 119.7 C13B C14B H14B 119.7 C14B C15B C16B 119.9(6) C14B C15B H15B 120.0 C16B C15B H15B 120.0 C11B C16B C15B 121.8(6) C11B C16B H16B 119.1 C15B C16B H16B 119.1 C26B C21B C22B 117.3(5) C26B C21B N1B 127.3(5) C22B C21B N1B 115.2(5) N23B C22B C21B 123.2(6) N23B C22B H22B 118.4 C21B C22B H22B 118.4 C24B N23B C22B 118.0(6) N23B C24B C25B 123.8(6) N23B C24B H24B 118.1 C25B C24B H24B 118.1 C26B C25B C24B 117.1(6) C26B C25B H25B 121.5 C24B C25B H25B 121.5 C21B C26B C25B 120.5(6) C21B C26B H26B 119.8 C25B C26B H26B 119.8 O1C C1C N1C 124.3(6) O1C C1C C11C 123.1(6) N1C C1C C11C 112.4(7) C1C N1C C21C 126.8(6) C1C N1C H1C 116.6 C21C N1C H1C 116.6 C12C C11C C16C 115.9(5) C12C C11C C1C 127.7(6) C16C C11C C1C 116.1(7) C11C C12C F12C 119.4(6) C11C C12C C13C 126.8(7) F12C C12C C13C 113.4(8) C14C C13C C12C 115.1(9) C14C C13C H13C 122.5 C12C C13C H13C 122.5 C13C C14C C15C 121.1(6) C13C C14C H14C 119.5 C15C C14C H14C 119.5 C16C C15C C14C 120.5(6) C16C C15C H15C 119.7 C14C C15C H15C 119.7 C15C C16C C11C 120.5(7) C15C C16C H16C 119.7 C11C C16C H16C 119.7 C22C C21C C26C 119.7(5) C22C C21C N1C 117.8(5) C26C C21C N1C 122.3(6) N23C C22C C21C 125.0(5) N23C C22C H22C 117.5 C21C C22C H22C 117.5 C22C N23C C24C 114.9(6) C25C C24C N23C 123.0(5) C25C C24C H24C 118.5 N23C C24C H24C 118.5 C24C C25C C26C 122.6(6) C24C C25C H25C 118.7 C26C C25C H25C 118.7 C21C C26C C25C 114.7(7) C21C C26C H26C 122.7 C25C C26C H26C 122.7 O1D C1D N1D 123.5(7) O1D C1D C11D 119.5(7) N1D C1D C11D 117.0(6) C1D N1D C21D 125.3(5) C1D N1D H1D 117.3 C21D N1D H1D 117.3 C16D C11D C12D 115.1(5) C16D C11D C1D 121.0(6) C12D C11D C1D 123.8(5) F12D C12D C13D 118.6(6) F12D C12D C11D 119.6(5) C13D C12D C11D 121.8(6) C14D C13D C12D 121.6(7) C14D C13D H13D 119.2 C12D C13D H13D 119.2 C13D C14D C15D 120.2(6) C13D C14D H14D 119.9 C15D C14D H14D 119.9 C16D C15D C14D 118.4(6) C16D C15D H15D 120.8 C14D C15D H15D 120.8 C11D C16D C15D 122.8(7) C11D C16D H16D 118.6 C15D C16D H16D 118.6 C26D C21D N1D 127.0(6) C26D C21D C22D 118.3(4) N1D C21D C22D 114.7(5) N23D C22D C21D 123.7(5) N23D C22D H22D 118.1 C21D C22D H22D 118.1 C22D N23D C24D 116.6(6) C25D C24D N23D 123.8(5) C25D C24D H24D 118.1 N23D C24D H24D 118.1 C24D C25D C26D 121.2(6) C24D C25D H25D 119.4 C26D C25D H25D 119.4 C21D C26D C25D 116.3(6) C21D C26D H26D 121.8 C25D C26D H26D 121.8 O1E C1E N1E 123(2) O1E C1E C11E 125(2) N1E C1E C11E 111.6(12) C1E N1E C21E 127.7(10) C1E N1E H1E 116.2 C21E N1E H1E 116.2 C12E C11E C16E 112.5(15) C12E C11E C1E 129.5(14) C16E C11E C1E 116.7(16) C11E C12E F12E 120.6(10) C11E C12E C13E 126.7(17) F12E C12E C13E 112.7(16) C14E C13E C12E 119(2) C14E C13E H13E 120.6 C12E C13E H13E 120.6 C15E C14E C13E 118(2) C15E C14E H14E 121.2 C13E C14E H14E 121.2 C14E C15E C16E 119(3) C14E C15E H15E 120.6 C16E C15E H15E 120.6 C11E C16E C15E 124(3) C11E C16E H16E 117.9 C15E C16E H16E 117.9 C22E C21E N1E 116.7(11) C22E C21E C26E 115.8(12) N1E C21E C26E 127.3(13) C21E C22E N23E 125.2(12) C21E C22E H22E 117.4 N23E C22E H22E 117.4 C24E N23E C22E 117.6(14) N23E C24E C25E 120(2) N23E C24E H24E 120.2 C25E C24E H24E 120.2 C26E C25E C24E 124(3) C26E C25E H25E 117.8 C24E C25E H25E 117.8 C25E C26E C21E 116(2) C25E C26E H26E 121.9 C21E C26E H26E 121.9 O1G C1G N1G 126(3) O1G C1G C11G 120(3) N1G C1G C11G 113.6(13) C1G N1G C21G 126.4(13) C1G N1G H1G 116.8 C21G N1G H1G 116.8 C16G C11G C12G 114.7(16) C16G C11G C1G 115.3(18) C12G C11G C1G 129.8(15) C11G C12G F12G 119.2(11) C11G C12G C13G 128.9(14) F12G C12G C13G 111.7(14) C12G C13G C14G 110.8(16) C12G C13G H13G 124.6 C14G C13G H13G 124.6 C15G C14G C13G 124(2) C15G C14G H14G 117.8 C13G C14G H14G 117.8 C14G C15G C16G 114(3) C14G C15G H15G 123.1 C16G C15G H15G 123.1 C11G C16G C15G 126(3) C11G C16G H16G 116.9 C15G C16G H16G 116.9 C22G C21G N1G 116.3(17) C22G C21G C26G 124.8(16) N1G C21G C26G 118.9(19) N23G C22G C21G 126.9(15) N23G C22G H22G 116.5 C21G C22G H22G 116.5 C22G N23G C24G 108.3(19) C25G C24G N23G 125(3) C25G C24G H24G 117.7 N23G C24G H24G 117.7 C24G C25G C26G 129(4) C24G C25G H25G 115.4 C26G C25G H25G 115.4 C25G C26G C21G 106(3) C25G C26G H26G 127.1 C21G C26G H26G 127.1 O1F C1F N1F 124.0(19) O1F C1F C11F 118.3(18) N1F C1F C11F 117.0(13) C1F N1F C21F 123.7(11) C1F N1F H1F 118.1 C21F N1F H1F 118.1 C16F C11F C12F 116.4(15) C16F C11F C1F 121.9(18) C12F C11F C1F 121.5(13) F12F C12F C11F 122.4(10) F12F C12F C13F 116.4(13) C11F C12F C13F 121.2(12) C14F C13F C12F 118.4(17) C14F C13F H13F 120.8 C12F C13F H13F 120.8 C13F C14F C15F 135(2) C13F C14F H14F 112.6 C15F C14F H14F 112.6 C14F C15F C16F 99(2) C14F C15F H15F 130.7 C16F C15F H15F 130.7 C11F C16F C15F 130(2) C11F C16F H16F 115.0 C15F C16F H16F 115.0 N1F C21F C26F 114.3(13) N1F C21F C22F 121.1(16) C26F C21F C22F 124.5(14) N23F C22F C21F 94(2) N23F C22F H22F 132.9 C21F C22F H22F 132.9 C24F N23F C22F 138(2) N23F C24F C25F 122(3) N23F C24F H24F 119.0 C25F C24F H24F 119.0 C26F C25F C24F 117.0(19) C26F C25F H25F 121.5 C24F C25F H25F 121.5 C25F C26F C21F 123.9(12) C25F C26F H26F 118.1 C21F C26F H26F 118.1 O1H C1H N1H 123.0(19) O1H C1H C11H 121(2) N1H C1H C11H 115.4(14) C1H N1H C21H 125.5(12) C1H N1H H1H 117.3 C21H N1H H1H 117.3 C16H C11H C12H 102(2) C16H C11H C1H 131(2) C12H C11H C1H 127.2(14) C13H C12H F12H 117.5(14) C13H C12H C11H 126.0(13) F12H C12H C11H 116.4(10) C14H C13H C12H 117.6(17) C14H C13H H13H 121.2 C12H C13H H13H 121.2 C13H C14H C15H 124(2) C13H C14H H14H 117.9 C15H C14H H14H 117.9 C16H C15H C14H 97(2) C16H C15H H15H 131.3 C14H C15H H15H 131.3 C11H C16H C15H 151(3) C11H C16H H16H 104.7 C15H C16H H16H 104.7 C26H C21H N1H 118.5(13) C26H C21H C22H 112.8(12) N1H C21H C22H 128.5(15) N23H C22H C21H 121(2) N23H C22H H22H 119.7 C21H C22H H22H 119.7 C22H N23H C24H 123(2) C25H C24H N23H 119(2) C25H C24H H24H 120.4 N23H C24H H24H 120.4 C24H C25H C26H 117.3(16) C24H C25H H25H 121.3 C26H C25H H25H 121.3 C25H C26H C21H 126.9(12) C25H C26H H26H 116.6 C21H C26H H26H 116.6 O1W C1W N1W 119(3) O1W C1W C21W 132(4) N1W C1W C21W 108(3) C1W N1W C11W 124(4) C1W N1W H1W 117.8 C11W N1W H1W 117.8 N1W C11W C12W 117(4) N1W C11W C16W 123(4) C12W C11W C16W 120.0 N13W C12W C11W 120.0 N13W C12W H12W 120.0 C11W C12W H12W 120.0 C12W N13W C14W 120.0 C15W C14W N13W 120.0 C15W C14W H14W 120.0 N13W C14W H14W 120.0 C16W C15W C14W 120.0 C16W C15W H15W 120.0 C14W C15W H15W 120.0 C15W C16W C11W 120.0 C15W C16W H16W 120.0 C11W C16W H16W 120.0 C22W C21W C26W 120.0 C22W C21W C1W 127(3) C26W C21W C1W 113(3) F22W C22W C21W 125(3) F22W C22W C23W 114(3) C21W C22W C23W 120.0 C22W C23W C24W 120.0 C22W C23W H23W 120.0 C24W C23W H23W 120.0 C25W C24W C23W 120.0 C25W C24W H24W 120.0 C23W C24W H24W 120.0 C24W C25W C26W 120.0 C24W C25W H25W 120.0 C26W C25W H25W 120.0 C25W C26W C21W 120.0 C25W C26W H26W 120.0 C21W C26W H26W 120.0 O1X C1X N1X 124(3) O1X C1X C21X 107(3) N1X C1X C21X 129(3) C1X N1X C11X 130(3) C1X N1X H1X 114.9 C11X N1X H1X 114.9 N1X C11X C12X 118(3) N1X C11X C16X 122(3) C12X C11X C16X 120.0 C11X C12X N13X 120.0 C11X C12X H12X 120.0 N13X C12X H12X 120.0 C12X N13X C14X 120.0 C15X C14X N13X 120.0 C15X C14X H14X 120.0 N13X C14X H14X 120.0 C14X C15X C16X 120.0 C14X C15X H15X 120.0 C16X C15X H15X 120.0 C15X C16X C11X 120.0 C15X C16X H16X 120.0 C11X C16X H16X 120.0 C22X C21X C26X 120.0 C22X C21X C1X 111(3) C26X C21X C1X 128(3) C23X C22X C21X 120.0 C23X C22X F22X 113(2) C21X C22X F22X 127(2) C22X C23X C24X 120.0 C22X C23X H23X 120.0 C24X C23X H23X 120.0 C25X C24X C23X 120.0 C25X C24X H24X 120.0 C23X C24X H24X 120.0 C24X C25X C26X 120.0 C24X C25X H25X 120.0 C26X C25X H25X 120.0 C25X C26X C21X 120.0 C25X C26X H26X 120.0 C21X C26X H26X 120.0 O1Y C1Y N1Y 113(2) O1Y C1Y C21Y 129(3) N1Y C1Y C21Y 111.7(19) C1Y N1Y C11Y 109.4(19) C1Y N1Y H1Y 125.3 C11Y N1Y H1Y 125.3 C12Y C11Y C16Y 120.0 C12Y C11Y N1Y 102.8(16) C16Y C11Y N1Y 125.2(19) C11Y C12Y N13Y 120.0 C11Y C12Y H12Y 120.0 N13Y C12Y H12Y 120.0 C14Y N13Y C12Y 120.0 N13Y C14Y C15Y 120.0 N13Y C14Y H14Y 120.0 C15Y C14Y H14Y 120.0 C16Y C15Y C14Y 120.0 C16Y C15Y H15Y 120.0 C14Y C15Y H15Y 120.0 C15Y C16Y C11Y 120.0 C15Y C16Y H16Y 120.0 C11Y C16Y H16Y 120.0 C22Y C21Y C26Y 120.0 C22Y C21Y C1Y 131.1(18) C26Y C21Y C1Y 108.7(18) F22Y C22Y C23Y 123.3(17) F22Y C22Y C21Y 116.5(16) C23Y C22Y C21Y 120.0 C22Y C23Y C24Y 120.0 C22Y C23Y H23Y 120.0 C24Y C23Y H23Y 120.0 C25Y C24Y C23Y 120.0 C25Y C24Y H24Y 120.0 C23Y C24Y H24Y 120.0 C24Y C25Y C26Y 120.0 C24Y C25Y H25Y 120.0 C26Y C25Y H25Y 120.0 C25Y C26Y C21Y 120.0 C25Y C26Y H26Y 120.0 C21Y C26Y H26Y 120.0 O1Z C1Z N1Z 123(3) O1Z C1Z C21Z 110(5) N1Z C1Z C21Z 127(5) C1Z N1Z C11Z 129(3) C1Z N1Z H1Z 115.4 C11Z N1Z H1Z 115.4 N1Z C11Z C12Z 115(3) N1Z C11Z C16Z 124(3) C12Z C11Z C16Z 120.0 N13Z C12Z C11Z 120.0 N13Z C12Z H12Z 120.0 C11Z C12Z H12Z 120.0 C12Z N13Z C14Z 120.0 C15Z C14Z N13Z 120.0 C15Z C14Z H14Z 120.0 N13Z C14Z H14Z 120.0 C16Z C15Z C14Z 120.0 C16Z C15Z H15Z 120.0 C14Z C15Z H15Z 120.0 C15Z C16Z C11Z 120.0 C15Z C16Z H16Z 120.0 C11Z C16Z H16Z 120.0 C22Z C21Z C26Z 120.0 C22Z C21Z C1Z 112(7) C26Z C21Z C1Z 127(7) C21Z C22Z C23Z 120.0 C21Z C22Z F22Z 131(7) C23Z C22Z F22Z 108(7) C24Z C23Z C22Z 120.0 C24Z C23Z H23Z 120.0 C22Z C23Z H23Z 120.0 C23Z C24Z C25Z 120.0 C23Z C24Z H24Z 120.0 C25Z C24Z H24Z 120.0 C26Z C25Z C24Z 120.0 C26Z C25Z H25Z 120.0 C24Z C25Z H25Z 120.0 C25Z C26Z C21Z 120.0 C25Z C26Z H26Z 120.0 C21Z C26Z H26Z 120.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F12A C12A 1.364(6) O1A C1A 1.249(9) C1A N1A 1.339(8) C1A C11A 1.533(8) N1A C21A 1.387(5) N1A H1A 0.8600 C11A C12A 1.364(8) C11A C16A 1.423(8) C12A C13A 1.355(7) C13A C14A 1.438(9) C13A H13A 0.9300 C14A C15A 1.337(10) C14A H14A 0.9300 C15A C16A 1.395(7) C15A H15A 0.9300 C16A H16A 0.9300 C21A C22A 1.359(8) C21A C26A 1.411(7) C22A N23A 1.368(6) C22A H22A 0.9300 N23A C24A 1.339(9) C24A C25A 1.404(10) C24A H24A 0.9300 C25A C26A 1.346(7) C25A H25A 0.9300 C26A H26A 0.9300 F12B C12B 1.355(7) O1B C1B 1.231(10) C1B N1B 1.352(8) C1B C11B 1.491(7) N1B C21B 1.411(6) N1B H1B 0.8600 C11B C16B 1.369(8) C11B C12B 1.427(8) C12B C13B 1.371(7) C13B C14B 1.370(9) C13B H13B 0.9300 C14B C15B 1.366(10) C14B H14B 0.9300 C15B C16B 1.397(7) C15B H15B 0.9300 C16B H16B 0.9300 C21B C26B 1.344(8) C21B C22B 1.398(8) C22B N23B 1.344(6) C22B H22B 0.9300 N23B C24B 1.250(9) C24B C25B 1.432(10) C24B H24B 0.9300 C25B C26B 1.360(7) C25B H25B 0.9300 C26B H26B 0.9300 F12C C12C 1.367(8) O1C C1C 1.236(10) C1C N1C 1.360(8) C1C C11C 1.548(8) N1C C21C 1.417(6) N1C H1C 0.8600 C11C C12C 1.314(10) C11C C16C 1.415(9) C12C C13C 1.423(9) C13C C14C 1.350(12) C13C H13C 0.9300 C14C C15C 1.400(11) C14C H14C 0.9300 C15C C16C 1.358(8) C15C H15C 0.9300 C16C H16C 0.9300 C21C C22C 1.356(9) C21C C26C 1.409(11) C22C N23C 1.326(6) C22C H22C 0.9300 N23C C24C 1.409(11) C24C C25C 1.292(10) C24C H24C 0.9300 C25C C26C 1.413(7) C25C H25C 0.9300 C26C H26C 0.9300 F12D C12D 1.365(7) O1D C1D 1.212(9) C1D N1D 1.372(8) C1D C11D 1.468(7) N1D C21D 1.406(6) N1D H1D 0.8600 C11D C16D 1.370(8) C11D C12D 1.414(9) C12D C13D 1.378(7) C13D C14D 1.283(9) C13D H13D 0.9300 C14D C15D 1.421(12) C14D H14D 0.9300 C15D C16D 1.376(8) C15D H15D 0.9300 C16D H16D 0.9300 C21D C26D 1.353(8) C21D C22D 1.423(8) C22D N23D 1.316(6) C22D H22D 0.9300 N23D C24D 1.332(8) C24D C25D 1.318(9) C24D H24D 0.9300 C25D C26D 1.418(6) C25D H25D 0.9300 C26D H26D 0.9300 F12E C12E 1.343(15) O1E C1E 1.226(19) C1E N1E 1.361(14) C1E C11E 1.538(14) N1E C21E 1.396(12) N1E H1E 0.8600 C11E C12E 1.28(2) C11E C16E 1.38(3) C12E C13E 1.41(2) C13E C14E 1.39(4) C13E H13E 0.9300 C14E C15E 1.33(6) C14E H14E 0.9300 C15E C16E 1.44(5) C15E H15E 0.9300 C16E H16E 0.9300 C21E C22E 1.346(18) C21E C26E 1.54(2) C22E N23E 1.378(15) C22E H22E 0.9300 N23E C24E 1.31(3) C24E C25E 1.48(5) C24E H24E 0.9300 C25E C26E 1.23(5) C25E H25E 0.9300 C26E H26E 0.9300 F12G C12G 1.360(15) O1G C1G 1.23(2) C1G N1G 1.355(14) C1G C11G 1.506(15) N1G C21G 1.414(14) N1G H1G 0.8600 C11G C16G 1.24(3) C11G C12G 1.30(2) C12G C13G 1.391(18) C13G C14G 1.43(3) C13G H13G 0.9300 C14G C15G 1.27(5) C14G H14G 0.9300 C15G C16G 1.48(5) C15G H15G 0.9300 C16G H16G 0.9300 C21G C22G 1.35(3) C21G C26G 1.52(3) C22G N23G 1.31(2) C22G H22G 0.9300 N23G C24G 1.52(3) C24G C25G 1.28(6) C24G H24G 0.9300 C25G C26G 1.37(5) C25G H25G 0.9300 C26G H26G 0.9300 F12F C12F 1.350(14) O1F C1F 1.206(16) C1F N1F 1.361(14) C1F C11F 1.478(15) N1F C21F 1.413(12) N1F H1F 0.8600 C11F C16F 1.32(4) C11F C12F 1.396(19) C12F C13F 1.437(14) C13F C14F 1.34(4) C13F H13F 0.9300 C14F C15F 1.43(5) C14F H14F 0.9300 C15F C16F 1.70(4) C15F H15F 0.9300 C16F H16F 0.9300 C21F C26F 1.435(19) C21F C22F 1.61(3) C22F N23F 1.51(3) C22F H22F 0.9300 N23F C24F 1.26(4) C24F C25F 1.30(4) C24F H24F 0.9300 C25F C26F 1.284(18) C25F H25F 0.9300 C26F H26F 0.9300 F12H C12H 1.412(14) O1H C1H 1.227(18) C1H N1H 1.365(15) C1H C11H 1.514(16) N1H C21H 1.386(12) N1H H1H 0.8600 C11H C16H 1.17(3) C11H C12H 1.41(2) C12H C13H 1.396(18) C13H C14H 1.36(3) C13H H13H 0.9300 C14H C15H 1.51(3) C14H H14H 0.9300 C15H C16H 1.47(4) C15H H15H 0.9300 C16H H16H 0.9300 C21H C26H 1.385(17) C21H C22H 1.45(3) C22H N23H 1.13(3) C22H H22H 0.9300 N23H C24H 1.54(3) C24H C25H 1.21(3) C24H H24H 0.9300 C25H C26H 1.317(16) C25H H25H 0.9300 C26H H26H 0.9300 F22W C22W 1.14(4) O1W C1W 1.21(2) C1W N1W 1.38(2) C1W C21W 1.51(2) N1W C11W 1.38(2) N1W H1W 0.8600 C11W C12W 1.3900 C11W C16W 1.3900 C12W N13W 1.3900 C12W H12W 0.9300 N13W C14W 1.3900 C14W C15W 1.3900 C14W H14W 0.9300 C15W C16W 1.3900 C15W H15W 0.9300 C16W H16W 0.9300 C21W C22W 1.3900 C21W C26W 1.3900 C22W C23W 1.3900 C23W C24W 1.3900 C23W H23W 0.9300 C24W C25W 1.3900 C24W H24W 0.9300 C25W C26W 1.3900 C25W H25W 0.9300 C26W H26W 0.9300 F22X C22X 1.40(3) O1X C1X 1.20(2) C1X N1X 1.349(19) C1X C21X 1.47(2) N1X C11X 1.368(18) N1X H1X 0.8600 C11X C12X 1.3900 C11X C16X 1.3900 C12X N13X 1.3900 C12X H12X 0.9300 N13X C14X 1.3900 C14X C15X 1.3900 C14X H14X 0.9300 C15X C16X 1.3900 C15X H15X 0.9300 C16X H16X 0.9300 C21X C22X 1.3900 C21X C26X 1.3900 C22X C23X 1.3900 C23X C24X 1.3900 C23X H23X 0.9300 C24X C25X 1.3900 C24X H24X 0.9300 C25X C26X 1.3900 C25X H25X 0.9300 C26X H26X 0.9300 F22Y C22Y 1.26(2) O1Y C1Y 1.235(19) C1Y N1Y 1.375(19) C1Y C21Y 1.535(18) N1Y C11Y 1.436(19) N1Y H1Y 0.8600 C11Y C12Y 1.3900 C11Y C16Y 1.3900 C12Y N13Y 1.3900 C12Y H12Y 0.9300 N13Y C14Y 1.3900 C14Y C15Y 1.3900 C14Y H14Y 0.9300 C15Y C16Y 1.3900 C15Y H15Y 0.9300 C16Y H16Y 0.9300 C21Y C22Y 1.3900 C21Y C26Y 1.3900 C22Y C23Y 1.3900 C23Y C24Y 1.3900 C23Y H23Y 0.9300 C24Y C25Y 1.3900 C24Y H24Y 0.9300 C25Y C26Y 1.3900 C25Y H25Y 0.9300 C26Y H26Y 0.9300 F22Z C22Z 1.41(6) O1Z C1Z 1.21(2) C1Z N1Z 1.36(2) C1Z C21Z 1.51(2) N1Z C11Z 1.368(19) N1Z H1Z 0.8600 C11Z C12Z 1.3900 C11Z C16Z 1.3900 C12Z N13Z 1.3900 C12Z H12Z 0.9300 N13Z C14Z 1.3900 C14Z C15Z 1.3900 C14Z H14Z 0.9300 C15Z C16Z 1.3900 C15Z H15Z 0.9300 C16Z H16Z 0.9300 C21Z C22Z 1.3900 C21Z C26Z 1.3900 C22Z C23Z 1.3900 C23Z C24Z 1.3900 C23Z H23Z 0.9300 C24Z C25Z 1.3900 C24Z H24Z 0.9300 C25Z C26Z 1.3900 C25Z H25Z 0.9300 C26Z H26Z 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1A H1A O1A 1_565 0.86 2.32 3.117(8) 154 yes N1B H1B O1B 1_545 0.86 2.31 3.099(10) 153 yes N1C H1C O1C 1_565 0.86 2.29 3.074(8) 152 yes N1D H1D O1D 1_545 0.86 2.29 3.093(9) 157 yes N1E H1E O1E 1_565 0.86 2.35 3.15(3) 155 yes N1G H1G O1G 1_565 0.86 2.25 3.05(3) 155 yes N1F H1F O1F 1_545 0.86 2.36 3.15(2) 153 yes N1H H1H O1H 1_545 0.86 2.29 3.08(3) 153 yes N1A H1A F12A . 0.86 2.26 2.766(5) 118 yes N1B H1B F12B . 0.86 2.19 2.720(5) 119 yes N1C H1C F12C . 0.86 2.20 2.727(5) 119 yes N1D H1D F12D . 0.86 2.22 2.723(5) 117 yes N1E H1E F12E . 0.86 2.26 2.773(9) 118 yes N1F H1F F12F . 0.86 2.16 2.698(9) 120 yes N1G H1G F12G . 0.86 2.18 2.727(11) 122 yes N1H H1H F12H . 0.86 2.19 2.720(10) 120 yes 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 O1A C1A N1A C21A 7.1(10) C11A C1A N1A C21A -173.6(5) O1A C1A C11A C12A -147.7(7) N1A C1A C11A C12A 33.1(9) O1A C1A C11A C16A 24.7(9) N1A C1A C11A C16A -154.5(6) C16A C11A C12A C13A 5.3(9) C1A C11A C12A C13A 177.5(6) C16A C11A C12A F12A -173.5(5) C1A C11A C12A F12A -1.3(9) C11A C12A C13A C14A -0.5(9) F12A C12A C13A C14A 178.4(6) C12A C13A C14A C15A -2.9(10) C13A C14A C15A C16A 1.1(12) C14A C15A C16A C11A 3.8(10) C12A C11A C16A C15A -6.7(8) C1A C11A C16A C15A -179.9(6) C1A N1A C21A C22A 155.1(6) C1A N1A C21A C26A -26.4(8) N1A C21A C22A N23A 179.6(5) C26A C21A C22A N23A 1.1(8) C21A C22A N23A C24A -1.2(9) C22A N23A C24A C25A 1.0(9) N23A C24A C25A C26A -0.8(10) C24A C25A C26A C21A 0.6(9) C22A C21A C26A C25A -0.7(8) N1A C21A C26A C25A -179.2(5) O1B C1B N1B C21B 8.3(11) C11B C1B N1B C21B -174.9(5) O1B C1B C11B C16B 22.6(11) N1B C1B C11B C16B -154.3(6) O1B C1B C11B C12B -151.7(8) N1B C1B C11B C12B 31.4(9) C16B C11B C12B F12B -177.0(5) C1B C11B C12B F12B -2.5(8) C16B C11B C12B C13B 3.4(8) C1B C11B C12B C13B 177.9(6) F12B C12B C13B C14B 178.1(6) C11B C12B C13B C14B -2.3(9) C12B C13B C14B C15B -1.3(10) C13B C14B C15B C16B 3.7(10) C12B C11B C16B C15B -1.0(8) C1B C11B C16B C15B -175.7(6) C14B C15B C16B C11B -2.4(10) C1B N1B C21B C26B -29.4(9) C1B N1B C21B C22B 155.7(6) C26B C21B C22B N23B 5.1(9) N1B C21B C22B N23B -179.5(5) C21B C22B N23B C24B -3.0(9) C22B N23B C24B C25B 1.2(10) N23B C24B C25B C26B -1.7(10) C22B C21B C26B C25B -5.4(9) N1B C21B C26B C25B 179.8(6) C24B C25B C26B C21B 3.8(10) O1C C1C N1C C21C -10.8(10) C11C C1C N1C C21C 174.2(5) O1C C1C C11C C12C 154.4(9) N1C C1C C11C C12C -30.6(10) O1C C1C C11C C16C -19.0(10) N1C C1C C11C C16C 156.0(7) C16C C11C C12C F12C 170.7(8) C1C C11C C12C F12C -2.8(12) C16C C11C C12C C13C -1.6(12) C1C C11C C12C C13C -175.0(9) C11C C12C C13C C14C 2.4(13) F12C C12C C13C C14C -170.3(9) C12C C13C C14C C15C -2.7(11) C13C C14C C15C C16C 2.4(11) C14C C15C C16C C11C -1.5(10) C12C C11C C16C C15C 1.1(10) C1C C11C C16C C15C 175.3(8) C1C N1C C21C C22C -151.6(6) C1C N1C C21C C26C 22.8(10) C26C C21C C22C N23C 5.3(11) N1C C21C C22C N23C 179.8(6) C21C C22C N23C C24C -4.0(11) C22C N23C C24C C25C 2.3(14) N23C C24C C25C C26C -2.0(16) C22C C21C C26C C25C -4.3(10) N1C C21C C26C C25C -178.6(6) C24C C25C C26C C21C 2.9(12) O1D C1D N1D C21D -6.6(10) C11D C1D N1D C21D 175.1(5) O1D C1D C11D C16D -34.1(10) N1D C1D C11D C16D 144.3(6) O1D C1D C11D C12D 150.3(7) N1D C1D C11D C12D -31.3(8) C16D C11D C12D F12D -177.9(6) C1D C11D C12D F12D -2.0(8) C16D C11D C12D C13D 3.4(8) C1D C11D C12D C13D 179.2(6) F12D C12D C13D C14D -179.3(6) C11D C12D C13D C14D -0.6(9) C12D C13D C14D C15D -1.4(10) C13D C14D C15D C16D 0.5(11) C12D C11D C16D C15D -4.3(10) C1D C11D C16D C15D 179.7(7) C14D C15D C16D C11D 2.5(11) C1D N1D C21D C26D 27.8(8) C1D N1D C21D C22D -154.0(5) C26D C21D C22D N23D -0.8(8) N1D C21D C22D N23D -179.2(5) C21D C22D N23D C24D -1.3(8) C22D N23D C24D C25D 2.8(9) N23D C24D C25D C26D -2.3(10) N1D C21D C26D C25D 179.5(5) C22D C21D C26D C25D 1.4(8) C24D C25D C26D C21D 0.1(8) O1E C1E N1E C21E 11(4) C11E C1E N1E C21E -173.7(13) O1E C1E C11E C12E -150(3) N1E C1E C11E C12E 35(2) O1E C1E C11E C16E 16(4) N1E C1E C11E C16E -159.1(14) C16E C11E C12E F12E -168.6(13) C1E C11E C12E F12E -2(2) C16E C11E C12E C13E 11(2) C1E C11E C12E C13E 177.3(19) C11E C12E C13E C14E -2(3) F12E C12E C13E C14E 178(2) C12E C13E C14E C15E -6(4) C13E C14E C15E C16E 4(5) C12E C11E C16E C15E -13(3) C1E C11E C16E C15E 179(2) C14E C15E C16E C11E 6(4) C1E N1E C21E C22E 153.9(14) C1E N1E C21E C26E -22(2) N1E C21E C22E N23E 178.7(12) C26E C21E C22E N23E -5(2) C21E C22E N23E C24E 3(2) C22E N23E C24E C25E -5(3) N23E C24E C25E C26E 11(4) C24E C25E C26E C21E -12(4) C22E C21E C26E C25E 9(3) N1E C21E C26E C25E -175(2) O1G C1G N1G C21G 1(4) C11G C1G N1G C21G 174.0(15) O1G C1G C11G C16G -38(4) N1G C1G C11G C16G 149(2) O1G C1G C11G C12G 148(3) N1G C1G C11G C12G -25(2) C16G C11G C12G F12G -179.6(18) C1G C11G C12G F12G -5(2) C16G C11G C12G C13G 5(3) C1G C11G C12G C13G 180.0(15) C11G C12G C13G C14G -3(2) F12G C12G C13G C14G -177.9(14) C12G C13G C14G C15G 5(3) C13G C14G C15G C16G -9(4) C12G C11G C16G C15G -10(4) C1G C11G C16G C15G 175(2) C14G C15G C16G C11G 12(4) C1G N1G C21G C22G -148.5(15) C1G N1G C21G C26G 30(2) N1G C21G C22G N23G -177.8(17) C26G C21G C22G N23G 4(3) C21G C22G N23G C24G -5(3) C22G N23G C24G C25G 6(4) N23G C24G C25G C26G -5(6) C24G C25G C26G C21G 3(5) C22G C21G C26G C25G -2(3) N1G C21G C26G C25G -180(2) O1F C1F N1F C21F -10(4) C11F C1F N1F C21F 179.5(15) O1F C1F C11F C16F -27(4) N1F C1F C11F C16F 144(2) O1F C1F C11F C12F 157(2) N1F C1F C11F C12F -32(3) C16F C11F C12F F12F -176(2) C1F C11F C12F F12F 0(2) C16F C11F C12F C13F 6(3) C1F C11F C12F C13F -178.3(16) F12F C12F C13F C14F -179(2) C11F C12F C13F C14F -1(3) C12F C13F C14F C15F 0(5) C13F C14F C15F C16F -3(5) C12F C11F C16F C15F -10(5) C1F C11F C16F C15F 173(3) C14F C15F C16F C11F 9(5) C1F N1F C21F C26F -154.3(16) C1F N1F C21F C22F 22(2) N1F C21F C22F N23F -178.0(14) C26F C21F C22F N23F -2(2) C21F C22F N23F C24F -2(4) C22F N23F C24F C25F 3(5) N23F C24F C25F C26F 0(3) C24F C25F C26F C21F -4(3) N1F C21F C26F C25F -178.9(13) C22F C21F C26F C25F 5(2) O1H C1H N1H C21H 1(4) C11H C1H N1H C21H -171.7(15) O1H C1H C11H C16H 39(5) N1H C1H C11H C16H -148(3) O1H C1H C11H C12H -146(3) N1H C1H C11H C12H 26(3) C16H C11H C12H C13H -6(2) C1H C11H C12H C13H 178.3(18) C16H C11H C12H F12H 177.7(19) C1H C11H C12H F12H 2(2) F12H C12H C13H C14H 174.2(17) C11H C12H C13H C14H -2(2) C12H C13H C14H C15H 3(3) C13H C14H C15H C16H 3(3) C12H C11H C16H C15H 24(7) C1H C11H C16H C15H -160(5) C14H C15H C16H C11H -23(7) C1H N1H C21H C26H 158(2) C1H N1H C21H C22H -25(3) C26H C21H C22H N23H -4(5) N1H C21H C22H N23H 180(3) C21H C22H N23H C24H 4(5) C22H N23H C24H C25H 0(5) N23H C24H C25H C26H -3(3) C24H C25H C26H C21H 3(3) N1H C21H C26H C25H 176.9(13) C22H C21H C26H C25H 0(3) O1W C1W N1W C11W -20(10) C21W C1W N1W C11W 171(4) C1W N1W C11W C12W -140(5) C1W N1W C11W C16W 37(7) N1W C11W C12W N13W 177(4) C16W C11W C12W N13W 0.0 C11W C12W N13W C14W 0.0 C12W N13W C14W C15W 0.0 N13W C14W C15W C16W 0.0 C14W C15W C16W C11W 0.0 N1W C11W C16W C15W -176(5) C12W C11W C16W C15W 0.0 O1W C1W C21W C22W 162(7) N1W C1W C21W C22W -31(7) O1W C1W C21W C26W -26(10) N1W C1W C21W C26W 141(5) C26W C21W C22W F22W -176(4) C1W C21W C22W F22W -3(5) C26W C21W C22W C23W 0.0 C1W C21W C22W C23W 172(4) F22W C22W C23W C24W 176(4) C21W C22W C23W C24W 0.0 C22W C23W C24W C25W 0.0 C23W C24W C25W C26W 0.0 C24W C25W C26W C21W 0.0 C22W C21W C26W C25W 0.0 C1W C21W C26W C25W -173(4) O1X C1X N1X C11X -4(11) C21X C1X N1X C11X 177(4) C1X N1X C11X C12X -151(5) C1X N1X C11X C16X 28(6) N1X C11X C12X N13X 179(3) C16X C11X C12X N13X 0.0 C11X C12X N13X C14X 0.0 C12X N13X C14X C15X 0.0 N13X C14X C15X C16X 0.0 C14X C15X C16X C11X 0.0 N1X C11X C16X C15X -179(3) C12X C11X C16X C15X 0.0 O1X C1X C21X C22X 153(5) N1X C1X C21X C22X -27(8) O1X C1X C21X C26X -34(8) N1X C1X C21X C26X 146(5) C26X C21X C22X C23X 0.0 C1X C21X C22X C23X 174(4) C26X C21X C22X F22X -176(4) C1X C21X C22X F22X -2(4) C21X C22X C23X C24X 0.0 F22X C22X C23X C24X 176(3) C22X C23X C24X C25X 0.0 C23X C24X C25X C26X 0.0 C24X C25X C26X C21X 0.0 C22X C21X C26X C25X 0.0 C1X C21X C26X C25X -173(5) O1Y C1Y N1Y C11Y 3(4) C21Y C1Y N1Y C11Y -153(2) C1Y N1Y C11Y C12Y 148(2) C1Y N1Y C11Y C16Y -70(3) C16Y C11Y C12Y N13Y 0.0 N1Y C11Y C12Y N13Y 144(2) C11Y C12Y N13Y C14Y 0.0 C12Y N13Y C14Y C15Y 0.0 N13Y C14Y C15Y C16Y 0.0 C14Y C15Y C16Y C11Y 0.0 C12Y C11Y C16Y C15Y 0.0 N1Y C11Y C16Y C15Y -136(3) O1Y C1Y C21Y C22Y -106(3) N1Y C1Y C21Y C22Y 45(4) O1Y C1Y C21Y C26Y 68(4) N1Y C1Y C21Y C26Y -141(2) C26Y C21Y C22Y F22Y 176(2) C1Y C21Y C22Y F22Y -11(3) C26Y C21Y C22Y C23Y 0.0 C1Y C21Y C22Y C23Y 174(3) F22Y C22Y C23Y C24Y -175(3) C21Y C22Y C23Y C24Y 0.0 C22Y C23Y C24Y C25Y 0.0 C23Y C24Y C25Y C26Y 0.0 C24Y C25Y C26Y C21Y 0.0 C22Y C21Y C26Y C25Y 0.0 C1Y C21Y C26Y C25Y -175(2) O1Z C1Z N1Z C11Z 5(8) C21Z C1Z N1Z C11Z -168(5) C1Z N1Z C11Z C12Z 175(4) C1Z N1Z C11Z C16Z -13(6) N1Z C11Z C12Z N13Z 172(3) C16Z C11Z C12Z N13Z 0.0 C11Z C12Z N13Z C14Z 0.0 C12Z N13Z C14Z C15Z 0.0 N13Z C14Z C15Z C16Z 0.0 C14Z C15Z C16Z C11Z 0.0 N1Z C11Z C16Z C15Z -172(4) C12Z C11Z C16Z C15Z 0.0 O1Z C1Z C21Z C22Z -144(5) N1Z C1Z C21Z C22Z 29(8) O1Z C1Z C21Z C26Z 26(8) N1Z C1Z C21Z C26Z -161(5) C26Z C21Z C22Z C23Z 0.0 C1Z C21Z C22Z C23Z 171(7) C26Z C21Z C22Z F22Z 169(7) C1Z C21Z C22Z F22Z -20(7) C21Z C22Z C23Z C24Z 0.0 F22Z C22Z C23Z C24Z -171(6) C22Z C23Z C24Z C25Z 0.0 C23Z C24Z C25Z C26Z 0.0 C24Z C25Z C26Z C21Z 0.0 C22Z C21Z C26Z C25Z 0.0 C1Z C21Z C26Z C25Z -169(8)