#------------------------------------------------------------------------------ #$Date: 2012-09-06 14:55:08 +0100 (Thu, 06 Sep 2012) $ #$Revision: 65855 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105163.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_2105163 loop_ _publ_author_name 'Tutughamiarso, Maya' 'Wagner, Guido' 'Egert, Ernst' _publ_section_title ; Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 431 _journal_page_last 443 _journal_volume 68 _journal_year 2012 _chemical_formula_moiety '2(C4 H4 F N3 O), C4 H6 N4 O, C3 H7 N O' _chemical_formula_sum 'C15 H21 F2 N11 O4' _chemical_formula_weight 457.43 _chemical_name_systematic ; ; ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 71.262(7) _cell_angle_beta 87.187(8) _cell_angle_gamma 88.460(7) _cell_formula_units_Z 6 _cell_length_a 11.2283(11) _cell_length_b 15.1837(12) _cell_length_c 18.8290(17) _cell_measurement_reflns_used 11994 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.73 _cell_measurement_theta_min 3.38 _cell_volume 3036.1(5) _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008) and XP (Sheldrick, 2008);' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0973 _diffrn_reflns_av_sigmaI/netI 0.1030 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 32977 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 3.38 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.125 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1428 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.620 _refine_diff_density_min -0.339 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.899 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 981 _refine_ls_number_reflns 10672 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 0.901 _refine_ls_R_factor_all 0.1385 _refine_ls_R_factor_gt 0.0598 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1145 _refine_ls_wR_factor_ref 0.1393 _reflns_number_gt 5218 _reflns_number_total 10672 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL mt19-10 in P-1 CELL 0.71073 11.2283 15.1837 18.8290 71.262 87.187 88.460 ZERR 6 0.0011 0.0012 0.0017 0.007 0.008 0.007 LATT 1 SFAC C H N O F UNIT 90 126 66 24 12 SIZE 0.3 0.15 0.2 REM farbloser Block ACTA 50 SHEL 999. .84 L.S. 30 BOND $H CONF FMAP 2 PLAN 10 TEMP -100 DFIX 1.24 0.01 O1X C2X' DFIX 1.32 0.01 C2X' N3X DFIX 1.45 0.01 N3X C4X' N3X C5X' DFIX 2.27 0.02 O1X N3X DFIX 2.42 0.02 C2X' C4X' C2X' C5X' DFIX 2.48 0.02 C4X' C5X' DFIX 0.88 0.02 N21A H21A N21A H21B N61A H61A N61A H61B DFIX 0.88 0.02 N1B H1B N41B H41A N41B H41B DFIX 0.88 0.02 N41C H41C N41C H41D DFIX 0.88 0.02 N3D H3D N61D H61C N61D H61D DFIX 0.88 0.02 N1E H1E N41E H41E N41E H41F DFIX 0.88 0.02 N1F H1F N41F H41G N41F H41H DFIX 0.88 0.02 N3G H3G DFIX 0.88 0.02 N1H H1H N41H H41I N41H H41J DFIX 0.88 0.02 N1I H1I N41I H41K N41I H41L EQIV $1 x-1, y-1, z+1 EQIV $2 x-1, y, z+1 EQIV $3 x+1, y+1, z-1 EQIV $4 x+1, y, z-1 EQIV $5 -x, -y, -z+2 EQIV $6 -x, -y+1, -z+1 EQIV $7 -x, -y+2, -z+1 EQIV $8 -x+1, -y+2, -z HTAB N3A N3B HTAB N21A N1A_$6 HTAB N21A O21B HTAB N61A O1X HTAB N1B N3C HTAB N41B O41A HTAB N41B O41A_$7 HTAB N1C O21C_$8 HTAB N41C O21B HTAB N41C O1X_$6 HTAB N3D N3E HTAB N21D N1G_$3 HTAB N21D O21E HTAB N61D O1Y HTAB N1E N3F HTAB N41E O41D HTAB N41E O41G_$4 HTAB N1F O21I HTAB N41F O21E HTAB N41F O1Z_$3 HTAB N3G N3H HTAB N21G N1D_$1 HTAB N21G O21H HTAB N61G O1Z HTAB N1H N3I HTAB N41H O41G HTAB N41H O41D_$2 HTAB N1I O21F HTAB N41I O21H HTAB N41I O21H_$5 WGHT 0.053300 FVAR 0.12031 0.77089 N1A 3 -0.044135 0.576831 0.555222 11.00000 0.03840 0.01661 = 0.02018 -0.00531 0.00444 -0.00309 C2A 1 0.002654 0.642858 0.496441 11.00000 0.03051 0.01615 = 0.01898 -0.00705 -0.00167 -0.00145 N3A 3 0.005321 0.734840 0.492990 11.00000 0.03843 0.01590 = 0.01915 -0.00509 0.00942 -0.00319 H3A 2 0.041765 0.775345 0.454921 11.00000 -1.20000 C4A 1 -0.046163 0.765020 0.550173 11.00000 0.03372 0.01519 = 0.02065 -0.00785 0.00466 0.00214 C5A 1 -0.099241 0.697125 0.610901 11.00000 0.03621 0.01960 = 0.02475 -0.01040 0.00290 0.00190 AFIX 43 H5A 2 -0.138327 0.713562 0.650833 11.00000 -1.20000 AFIX 0 C6A 1 -0.094387 0.603831 0.612515 11.00000 0.02601 0.02241 = 0.02243 -0.00992 0.00363 -0.00246 N21A 3 0.054768 0.621216 0.438529 11.00000 0.03971 0.01587 = 0.02333 -0.00829 0.00739 -0.00601 H21A 2 0.053328 0.563544 0.440425 11.00000 -1.20000 H21B 2 0.090110 0.662116 0.399472 11.00000 -1.20000 O41A 4 -0.037177 0.850958 0.542595 11.00000 0.05535 0.01512 = 0.03007 -0.00986 0.01130 -0.00331 N61A 3 -0.135767 0.533701 0.672036 11.00000 0.05532 0.02093 = 0.02466 -0.00702 0.01858 -0.00493 H61A 2 -0.120921 0.476040 0.675614 11.00000 -1.20000 H61B 2 -0.182790 0.540740 0.709352 11.00000 -1.20000 N1B 3 0.222176 0.905325 0.244671 11.00000 0.03747 0.02117 = 0.01763 -0.00591 0.00863 -0.00510 H1B 2 0.257379 0.883140 0.211558 11.00000 -1.20000 C2B 1 0.173279 0.840319 0.307625 11.00000 0.02440 0.02300 = 0.02126 -0.00964 -0.00181 0.00093 N3B 3 0.122257 0.868886 0.364718 11.00000 0.03026 0.01719 = 0.01962 -0.00633 0.00301 -0.00157 C4B 1 0.124633 0.959254 0.359222 11.00000 0.02737 0.02269 = 0.02118 -0.00657 -0.00090 -0.00388 C5B 1 0.178466 1.024855 0.293278 11.00000 0.03990 0.01580 = 0.02943 -0.00683 0.00406 -0.00222 C6B 1 0.225309 0.997310 0.237601 11.00000 0.03753 0.01824 = 0.02882 -0.00346 0.00599 -0.00591 AFIX 43 H6B 2 0.260217 1.040874 0.193825 11.00000 -1.20000 AFIX 0 O21B 4 0.175648 0.756010 0.311079 11.00000 0.04667 0.01881 = 0.02227 -0.00725 0.00769 -0.00673 N41B 3 0.075624 0.985793 0.414482 11.00000 0.04770 0.01733 = 0.02779 -0.00992 0.00786 -0.00496 H41A 2 0.041737 0.946804 0.456134 11.00000 -1.20000 H41B 2 0.069279 1.042882 0.413447 11.00000 -1.20000 F51B 5 0.178029 1.115722 0.291170 11.00000 0.06502 0.01540 = 0.04260 -0.00901 0.01217 -0.00536 N1C 3 0.465831 0.884277 0.026422 11.00000 0.03451 0.02987 = 0.02174 -0.00568 0.00830 0.00326 H1C 2 0.513354 0.923880 -0.004566 11.00000 -1.20000 C2C 1 0.391261 0.908261 0.078200 11.00000 0.03638 0.02535 = 0.02049 -0.00095 0.00490 0.00563 N3C 3 0.333678 0.839966 0.133715 11.00000 0.03171 0.02318 = 0.02191 -0.00451 0.00417 -0.00028 C4C 1 0.348689 0.749650 0.137965 11.00000 0.02678 0.02603 = 0.02344 -0.00923 -0.00125 -0.00022 C5C 1 0.423194 0.727529 0.082187 11.00000 0.03404 0.02888 = 0.03455 -0.01938 -0.00208 0.00123 C6C 1 0.480847 0.794509 0.028895 11.00000 0.03201 0.03309 = 0.02563 -0.01448 0.00283 0.00018 AFIX 43 H6C 2 0.532249 0.779382 -0.007203 11.00000 -1.20000 AFIX 0 O21C 4 0.376895 0.992389 0.072998 11.00000 0.04885 0.02177 = 0.03526 -0.00622 0.01452 0.00416 N41C 3 0.294201 0.683893 0.193520 11.00000 0.04076 0.02407 = 0.03582 -0.01345 0.00984 -0.00354 H41C 2 0.307979 0.625167 0.196948 11.00000 -1.20000 H41D 2 0.248127 0.704598 0.224980 11.00000 -1.20000 F51C 5 0.437373 0.636896 0.086491 11.00000 0.05471 0.02913 = 0.05717 -0.02520 0.01748 -0.00908 O1X 4 -0.278852 0.519190 0.806700 11.00000 0.05654 0.05005 = 0.03763 -0.01683 0.01620 0.00622 N3X 3 -0.341301 0.630841 0.857927 11.00000 0.03455 0.02548 = 0.03918 -0.00150 -0.00088 -0.00627 PART 1 C2X 1 -0.324353 0.540673 0.858405 21.00000 0.04380 0.01686 = 0.02604 -0.00905 0.00913 -0.00888 AFIX 43 H2X1 2 -0.350025 0.492148 0.902145 21.00000 -1.20000 AFIX 0 C4X 1 -0.390563 0.653081 0.920185 21.00000 0.04673 0.05346 = 0.05623 -0.04309 0.00546 0.00165 AFIX 33 H4X1 2 -0.395224 0.720826 0.908075 21.00000 -1.50000 H4X2 2 -0.340063 0.626808 0.963141 21.00000 -1.50000 H4X3 2 -0.470755 0.627117 0.932755 21.00000 -1.50000 AFIX 0 C5X 1 -0.306243 0.705641 0.788628 21.00000 0.03173 0.01788 = 0.04217 -0.00198 0.00431 -0.00292 AFIX 33 H5X1 2 -0.323044 0.766134 0.795485 21.00000 -1.50000 H5X2 2 -0.351567 0.700458 0.747002 21.00000 -1.50000 H5X3 2 -0.220791 0.700106 0.777282 21.00000 -1.50000 AFIX 0 PART 2 C2X' 1 -0.291402 0.602383 0.806139 -21.00000 0.09049 AFIX 43 H2X2 2 -0.260619 0.649008 0.762724 -21.00000 -1.20000 AFIX 0 C4X' 1 -0.358337 0.728189 0.856940 -21.00000 0.08538 AFIX 33 H4X4 2 -0.403899 0.729206 0.902422 -21.00000 -1.50000 H4X5 2 -0.401992 0.763268 0.812640 -21.00000 -1.50000 H4X6 2 -0.280402 0.756571 0.855107 -21.00000 -1.50000 AFIX 0 C5X' 1 -0.394403 0.569155 0.930007 -21.00000 0.04712 AFIX 33 H5X4 2 -0.431039 0.607157 0.958725 -21.00000 -1.50000 H5X5 2 -0.331895 0.529316 0.959086 -21.00000 -1.50000 H5X6 2 -0.455290 0.530316 0.919742 -21.00000 -1.50000 AFIX 0 PART 0 N1D 3 0.702804 0.792805 0.126397 11.00000 0.02890 0.01819 = 0.01895 -0.00875 0.00484 -0.00125 C2D 1 0.652832 0.725904 0.184744 11.00000 0.02545 0.01421 = 0.01902 -0.00547 0.00141 -0.00255 N3D 3 0.662330 0.634152 0.191341 11.00000 0.03734 0.01509 = 0.02173 -0.00736 0.00784 -0.00040 H3D 2 0.614548 0.596248 0.227724 11.00000 -1.20000 C4D 1 0.723718 0.602382 0.138128 11.00000 0.03080 0.02371 = 0.02244 -0.01384 0.00269 0.00073 C5D 1 0.777655 0.670469 0.076729 11.00000 0.03306 0.01953 = 0.02064 -0.00978 0.00697 -0.00149 AFIX 43 H5D 2 0.823769 0.653674 0.039294 11.00000 -1.20000 AFIX 0 C6D 1 0.761681 0.763320 0.072220 11.00000 0.02659 0.01890 = 0.01880 -0.00462 0.00478 -0.00258 N21D 3 0.591457 0.749341 0.238887 11.00000 0.03973 0.01188 = 0.02582 -0.00930 0.01517 -0.00468 H21C 2 0.546195 0.708011 0.271059 11.00000 -1.20000 H21D 2 0.580589 0.807253 0.237348 11.00000 -1.20000 O41D 4 0.724506 0.514775 0.149743 11.00000 0.05600 0.01214 = 0.03587 -0.00891 0.01343 -0.00448 N61D 3 0.806443 0.832973 0.012111 11.00000 0.04599 0.01979 = 0.02449 -0.00691 0.01288 -0.00180 H61C 2 0.773660 0.888471 0.009332 11.00000 -1.20000 H61D 2 0.839530 0.819584 -0.027893 11.00000 -1.20000 N1E 3 0.398540 0.470322 0.422831 11.00000 0.03483 0.02185 = 0.02358 -0.00827 0.01183 -0.00367 H1E 2 0.360619 0.491765 0.456116 11.00000 -1.20000 C2E 1 0.459983 0.534476 0.364959 11.00000 0.02407 0.02072 = 0.01788 -0.00488 0.00705 -0.00205 N3E 3 0.516645 0.506889 0.309346 11.00000 0.03193 0.01679 = 0.02444 -0.00874 0.00459 -0.00394 C4E 1 0.508809 0.417953 0.311652 11.00000 0.02508 0.02023 = 0.02438 -0.00963 0.00027 -0.00131 C5E 1 0.443762 0.353050 0.370804 11.00000 0.04167 0.01511 = 0.03319 -0.00885 0.00748 -0.00878 C6E 1 0.389683 0.379970 0.426435 11.00000 0.04110 0.02027 = 0.02975 -0.00516 0.00647 -0.01062 AFIX 43 H6E 2 0.346709 0.336827 0.466889 11.00000 -1.20000 AFIX 0 O21E 4 0.463196 0.617800 0.364303 11.00000 0.04614 0.02040 = 0.03025 -0.01187 0.01314 -0.00594 N41E 3 0.565415 0.391248 0.257099 11.00000 0.04313 0.01673 = 0.03025 -0.01095 0.00921 -0.00367 H41E 2 0.572415 0.330999 0.262556 11.00000 -1.20000 H41F 2 0.611414 0.431236 0.222027 11.00000 -1.20000 F51E 5 0.440278 0.262898 0.371370 11.00000 0.07464 0.01885 = 0.04917 -0.01434 0.02507 -0.01627 N1F 3 0.181529 0.477486 0.656900 11.00000 0.03814 0.02049 = 0.01898 -0.00285 0.00846 -0.00180 H1F 2 0.142648 0.434216 0.693376 11.00000 -1.20000 C2F 1 0.234544 0.456596 0.596205 11.00000 0.02843 0.02172 = 0.01781 -0.00375 0.00407 0.00011 N3F 3 0.289809 0.525541 0.539081 11.00000 0.02736 0.02098 = 0.01811 -0.00414 0.00460 -0.00144 C4F 1 0.290370 0.612349 0.542129 11.00000 0.03170 0.02339 = 0.01680 -0.00397 0.00210 0.00058 C5F 1 0.237084 0.632060 0.605592 11.00000 0.03998 0.01729 = 0.02725 -0.00563 0.00333 -0.00097 C6F 1 0.183208 0.564843 0.661487 11.00000 0.03885 0.02682 = 0.02412 -0.00876 0.01144 -0.00610 AFIX 43 H6F 2 0.146817 0.578106 0.703595 11.00000 -1.20000 AFIX 0 O21F 4 0.231696 0.374453 0.594445 11.00000 0.04166 0.01643 = 0.02902 -0.00612 0.00942 -0.00497 N41F 3 0.339817 0.680281 0.485073 11.00000 0.04603 0.01943 = 0.02249 -0.00573 0.01493 -0.00824 H41G 2 0.349164 0.738097 0.484307 11.00000 -1.20000 H41H 2 0.376937 0.662346 0.449918 11.00000 -1.20000 F51F 5 0.242783 0.720386 0.608616 11.00000 0.07439 0.02151 = 0.03723 -0.01387 0.02602 -0.01220 N1G 3 -0.424566 -0.048791 1.225790 11.00000 0.03456 0.01820 = 0.01983 -0.00704 0.00869 -0.00284 C2G 1 -0.368158 0.015708 1.170106 11.00000 0.02721 0.01381 = 0.01990 -0.00475 0.00287 -0.00146 N3G 3 -0.361199 0.106525 1.168096 11.00000 0.03206 0.01410 = 0.02378 -0.00676 0.00911 -0.00226 H3G 2 -0.311313 0.143057 1.135164 11.00000 -1.20000 C4G 1 -0.412900 0.137924 1.224800 11.00000 0.02654 0.02336 = 0.02578 -0.01210 0.00570 0.00080 C5G 1 -0.474809 0.071760 1.282583 11.00000 0.03341 0.02041 = 0.02353 -0.00699 0.01600 -0.00374 AFIX 43 H5G 2 -0.514634 0.088803 1.322005 11.00000 -1.20000 AFIX 0 C6G 1 -0.477860 -0.020904 1.282053 11.00000 0.02826 0.02234 = 0.02301 -0.00767 0.00075 0.00337 N21G 3 -0.314681 -0.007109 1.112949 11.00000 0.04025 0.01166 = 0.02135 -0.00551 0.01158 -0.00368 H21E 2 -0.266691 0.036924 1.080436 11.00000 -1.20000 H21F 2 -0.311644 -0.067226 1.119044 11.00000 -1.20000 O41G 4 -0.398472 0.222707 1.218018 11.00000 0.03983 0.01706 = 0.03369 -0.01217 0.01376 -0.00517 N61G 3 -0.530114 -0.089705 1.338392 11.00000 0.05277 0.02161 = 0.02764 -0.00425 0.01730 -0.00567 H61E 2 -0.536188 -0.144547 1.336165 11.00000 -1.20000 H61F 2 -0.562510 -0.077527 1.378150 11.00000 -1.20000 N1H 3 -0.088917 0.267519 0.943915 11.00000 0.03475 0.01558 = 0.01903 -0.00684 0.00773 0.00039 H1H 2 -0.062933 0.247482 0.907507 11.00000 -1.20000 C2H 1 -0.146181 0.205560 1.005303 11.00000 0.02405 0.01537 = 0.01697 -0.00153 0.00226 -0.00258 N3H 3 -0.210327 0.237077 1.055257 11.00000 0.02701 0.01663 = 0.01894 -0.00631 0.00453 -0.00326 C4H 1 -0.209582 0.329561 1.047371 11.00000 0.02576 0.01737 = 0.02719 -0.00791 0.00083 -0.00210 C5H 1 -0.142762 0.390404 0.986817 11.00000 0.03781 0.00980 = 0.02794 -0.00372 0.00577 -0.00282 C6H 1 -0.086342 0.359518 0.935422 11.00000 0.03249 0.01554 = 0.01996 0.00060 0.00581 -0.00184 AFIX 43 H6H 2 -0.044901 0.401364 0.893426 11.00000 -1.20000 AFIX 0 O21H 4 -0.139754 0.119466 1.013146 11.00000 0.03910 0.01550 = 0.02698 -0.00921 0.00986 0.00022 N41H 3 -0.274785 0.358780 1.097008 11.00000 0.03660 0.01520 = 0.02702 -0.00850 0.01154 -0.00102 H41I 2 -0.310230 0.318220 1.137601 11.00000 -1.20000 H41J 2 -0.270389 0.418783 1.091262 11.00000 -1.20000 F51H 5 -0.141697 0.482975 0.982420 11.00000 0.05468 0.01332 = 0.03901 -0.00706 0.01332 -0.00443 N1I 3 0.116381 0.243732 0.713423 11.00000 0.03244 0.02325 = 0.01760 -0.00422 0.00896 -0.00192 H1I 2 0.152461 0.281293 0.673927 11.00000 -1.20000 C2I 1 0.049284 0.268855 0.767456 11.00000 0.02700 0.01996 = 0.01944 -0.00704 0.00263 -0.00240 N3I 3 0.006174 0.201240 0.829670 11.00000 0.02972 0.01390 = 0.01592 -0.00239 0.00200 -0.00304 C4I 1 0.027764 0.110989 0.837832 11.00000 0.02887 0.02147 = 0.01790 -0.00542 -0.00254 -0.00006 C5I 1 0.093662 0.087187 0.780213 11.00000 0.03181 0.01823 = 0.02724 -0.00914 -0.00080 0.00273 C6I 1 0.137518 0.152705 0.720313 11.00000 0.02946 0.02406 = 0.02042 -0.01151 0.00552 0.00083 AFIX 43 H6I 2 0.183267 0.136330 0.682537 11.00000 -1.20000 AFIX 0 O21I 4 0.031280 0.353011 0.759573 11.00000 0.03969 0.01615 = 0.02906 -0.00631 0.01339 -0.00379 N41I 3 -0.014908 0.046318 0.900394 11.00000 0.03886 0.01826 = 0.02611 -0.00403 0.00753 -0.00002 H41K 2 0.009690 -0.011993 0.912924 11.00000 -1.20000 H41L 2 -0.055955 0.064869 0.935702 11.00000 -1.20000 F51I 5 0.110352 -0.005834 0.788489 11.00000 0.05095 0.01405 = 0.03652 -0.01032 0.00333 0.00050 O1Y 4 0.909667 0.751508 -0.095980 11.00000 0.05237 0.04970 = 0.03083 -0.01981 0.01433 -0.00387 C2Y 1 0.975363 0.781012 -0.151129 11.00000 0.03427 0.03317 = 0.03489 -0.02002 -0.00200 0.00209 AFIX 43 H2Y 2 0.994719 0.845090 -0.166070 11.00000 -1.20000 AFIX 0 N3Y 3 1.023338 0.731187 -0.193087 11.00000 0.03262 0.02955 = 0.02019 -0.01094 0.00559 -0.00483 C5Y 1 1.001581 0.632054 -0.174401 11.00000 0.04359 0.03300 = 0.04076 -0.02086 0.00517 -0.00735 AFIX 137 H5Y1 2 0.950148 0.611109 -0.128699 11.00000 -1.50000 H5Y2 2 1.077622 0.597843 -0.166069 11.00000 -1.50000 H5Y3 2 0.962328 0.620489 -0.215858 11.00000 -1.50000 AFIX 0 C4Y 1 1.099446 0.775587 -0.259405 11.00000 0.04840 0.05495 = 0.03437 -0.01644 0.00959 -0.01229 AFIX 137 H4Y1 2 1.106650 0.841818 -0.265487 11.00000 -1.50000 H4Y2 2 1.064154 0.768693 -0.303880 11.00000 -1.50000 H4Y3 2 1.178648 0.746070 -0.253385 11.00000 -1.50000 AFIX 0 O1Z 4 -0.650660 -0.113506 1.480966 11.00000 0.06730 0.03760 = 0.03631 -0.01889 0.02149 -0.00562 C2Z 1 -0.696945 -0.084396 1.530863 11.00000 0.06322 0.02794 = 0.03493 -0.00843 0.01960 -0.01078 AFIX 43 H2Z 2 -0.732911 -0.129165 1.573524 11.00000 -1.20000 AFIX 0 N3Z 3 -0.700500 0.003031 1.529780 11.00000 0.04231 0.02760 = 0.02232 -0.00882 0.01155 -0.00672 C4Z 1 -0.758077 0.030150 1.590311 11.00000 0.05277 0.04750 = 0.03281 -0.01801 -0.00124 0.00365 AFIX 137 H4Z1 2 -0.789160 -0.025169 1.629282 11.00000 -1.50000 H4Z2 2 -0.823929 0.073519 1.570796 11.00000 -1.50000 H4Z3 2 -0.700067 0.060435 1.611776 11.00000 -1.50000 AFIX 0 C5Z 1 -0.652238 0.076445 1.466096 11.00000 0.07072 0.03257 = 0.06040 -0.00921 0.02534 -0.01506 AFIX 137 H5Z1 2 -0.626117 0.050793 1.426257 11.00000 -1.50000 H5Z2 2 -0.584089 0.104111 1.481325 11.00000 -1.50000 H5Z3 2 -0.713743 0.124269 1.447474 11.00000 -1.50000 HKLF 4 REM mt19-10 in P-1 REM R1 = 0.0598 for 5218 Fo > 4sig(Fo) and 0.1385 for all 10672 data REM 981 parameters refined using 33 restraints END ; _[local]_cod_data_source_file gp5052.cif _[local]_cod_data_source_block Vd _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 1891 2012-01-12 08:04:46Z andrius ; _cod_database_code 2105163 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 N N1A -0.0441(3) 0.5768(2) 0.55522(19) 0.0254(8) Uani d . 1 1 . . C C2A 0.0027(3) 0.6429(2) 0.4964(2) 0.0215(9) Uani d . 1 1 . . N N3A 0.0053(3) 0.7348(2) 0.4930(2) 0.0249(8) Uani d . 1 1 . . H H3A 0.042(4) 0.775(3) 0.455(2) 0.030 Uiso d . 1 1 . . C C4A -0.0462(3) 0.7650(2) 0.5502(2) 0.0229(9) Uani d . 1 1 . . C C5A -0.0992(4) 0.6971(3) 0.6109(2) 0.0263(9) Uani d . 1 1 . . H H5A -0.1383 0.7136 0.6508 0.032 Uiso calc R 1 1 . . C C6A -0.0944(3) 0.6038(3) 0.6125(2) 0.0231(9) Uani d . 1 1 . . N N21A 0.0548(3) 0.6212(2) 0.4385(2) 0.0260(8) Uani d D 1 1 . . H H21A 0.053(3) 0.5635(15) 0.440(2) 0.031 Uiso d D 1 1 . . H H21B 0.090(3) 0.662(2) 0.3995(16) 0.031 Uiso d D 1 1 . . O O41A -0.0372(3) 0.85096(17) 0.54260(16) 0.0333(7) Uani d . 1 1 . . N N61A -0.1358(3) 0.5337(2) 0.6720(2) 0.0343(9) Uani d D 1 1 . . H H61A -0.121(4) 0.4760(16) 0.676(2) 0.041 Uiso d D 1 1 . . H H61B -0.183(3) 0.541(3) 0.7094(18) 0.041 Uiso d D 1 1 . . N N1B 0.2222(3) 0.9053(2) 0.24467(19) 0.0257(8) Uani d D 1 1 . . H H1B 0.257(3) 0.883(3) 0.2116(18) 0.031 Uiso d D 1 1 . . C C2B 0.1733(3) 0.8403(3) 0.3076(2) 0.0223(9) Uani d . 1 1 . . N N3B 0.1223(3) 0.8689(2) 0.36472(18) 0.0224(7) Uani d . 1 1 . . C C4B 0.1246(3) 0.9593(3) 0.3592(2) 0.0238(9) Uani d . 1 1 . . C C5B 0.1785(4) 1.0249(3) 0.2933(2) 0.0286(10) Uani d . 1 1 . . C C6B 0.2253(4) 0.9973(3) 0.2376(2) 0.0293(9) Uani d . 1 1 . . H H6B 0.2602 1.0409 0.1938 0.035 Uiso calc R 1 1 . . O O21B 0.1756(2) 0.75601(17) 0.31108(15) 0.0293(7) Uani d . 1 1 . . N N41B 0.0756(3) 0.9858(2) 0.4145(2) 0.0305(8) Uani d D 1 1 . . H H41A 0.042(3) 0.947(2) 0.4561(16) 0.037 Uiso d D 1 1 . . H H41B 0.069(4) 1.0429(16) 0.413(2) 0.037 Uiso d D 1 1 . . F F51B 0.1780(2) 1.11572(15) 0.29117(14) 0.0415(6) Uani d . 1 1 . . N N1C 0.4658(3) 0.8843(2) 0.0264(2) 0.0297(8) Uani d . 1 1 . . H H1C 0.513(4) 0.924(3) -0.005(3) 0.036 Uiso d . 1 1 . . C C2C 0.3913(4) 0.9083(3) 0.0782(2) 0.0293(10) Uani d . 1 1 . . N N3C 0.3337(3) 0.8400(2) 0.13371(19) 0.0264(8) Uani d . 1 1 . . C C4C 0.3487(3) 0.7496(3) 0.1380(2) 0.0251(9) Uani d . 1 1 . . C C5C 0.4232(4) 0.7275(3) 0.0822(2) 0.0303(10) Uani d . 1 1 . . C C6C 0.4808(4) 0.7945(3) 0.0289(2) 0.0292(10) Uani d . 1 1 . . H H6C 0.5322 0.7794 -0.0072 0.035 Uiso calc R 1 1 . . O O21C 0.3769(3) 0.99239(18) 0.07300(16) 0.0366(7) Uani d . 1 1 . . N N41C 0.2942(3) 0.6839(2) 0.1935(2) 0.0330(9) Uani d D 1 1 . . H H41C 0.308(4) 0.6252(16) 0.197(2) 0.040 Uiso d D 1 1 . . H H41D 0.248(3) 0.705(3) 0.2250(19) 0.040 Uiso d D 1 1 . . F F51C 0.4374(2) 0.63690(16) 0.08649(16) 0.0448(7) Uani d . 1 1 . . O O1X -0.2789(3) 0.5192(2) 0.80670(18) 0.0482(9) Uani d D 1 1 . . N N3X -0.3413(3) 0.6308(2) 0.8579(2) 0.0351(9) Uani d D 1 1 . . C C2X -0.3244(5) 0.5407(3) 0.8584(3) 0.0286(14) Uani d P 0.771(7) 1 A 1 H H2X1 -0.3500 0.4921 0.9021 0.034 Uiso calc PR 0.771(7) 1 A 1 C C4X -0.3906(5) 0.6531(4) 0.9202(4) 0.0463(19) Uani d P 0.771(7) 1 A 1 H H4X1 -0.3952 0.7208 0.9081 0.070 Uiso calc PR 0.771(7) 1 A 1 H H4X2 -0.3401 0.6268 0.9631 0.070 Uiso calc PR 0.771(7) 1 A 1 H H4X3 -0.4708 0.6271 0.9328 0.070 Uiso calc PR 0.771(7) 1 A 1 C C5X -0.3062(5) 0.7056(3) 0.7886(3) 0.0326(15) Uani d P 0.771(7) 1 A 1 H H5X1 -0.3230 0.7661 0.7955 0.049 Uiso calc PR 0.771(7) 1 A 1 H H5X2 -0.3516 0.7005 0.7470 0.049 Uiso calc PR 0.771(7) 1 A 1 H H5X3 -0.2208 0.7001 0.7773 0.049 Uiso calc PR 0.771(7) 1 A 1 C C2X' -0.291(2) 0.6024(8) 0.8061(10) 0.090(10) Uiso d PD 0.229(7) 1 A 2 H H2X2 -0.2606 0.6490 0.7627 0.109 Uiso calc PR 0.229(7) 1 A 2 C C4X' -0.358(3) 0.7282(8) 0.8569(14) 0.085(9) Uiso d PD 0.229(7) 1 A 2 H H4X4 -0.4039 0.7292 0.9024 0.128 Uiso calc PR 0.229(7) 1 A 2 H H4X5 -0.4020 0.7633 0.8126 0.128 Uiso calc PR 0.229(7) 1 A 2 H H4X6 -0.2804 0.7566 0.8551 0.128 Uiso calc PR 0.229(7) 1 A 2 C C5X' -0.3944(17) 0.5692(10) 0.9300(7) 0.047(6) Uiso d PD 0.229(7) 1 A 2 H H5X4 -0.4310 0.6072 0.9587 0.071 Uiso calc PR 0.229(7) 1 A 2 H H5X5 -0.3319 0.5293 0.9591 0.071 Uiso calc PR 0.229(7) 1 A 2 H H5X6 -0.4553 0.5303 0.9197 0.071 Uiso calc PR 0.229(7) 1 A 2 N N1D 0.7028(3) 0.7928(2) 0.12640(18) 0.0215(7) Uani d . 1 1 . . C C2D 0.6528(3) 0.7259(2) 0.1847(2) 0.0196(8) Uani d . 1 1 . . N N3D 0.6623(3) 0.6342(2) 0.19134(19) 0.0247(8) Uani d D 1 1 . . H H3D 0.615(3) 0.596(2) 0.2277(17) 0.030 Uiso d D 1 1 . . C C4D 0.7237(3) 0.6024(3) 0.1381(2) 0.0243(9) Uani d . 1 1 . . C C5D 0.7777(3) 0.6705(2) 0.0767(2) 0.0239(9) Uani d . 1 1 . . H H5D 0.8238 0.6537 0.0393 0.029 Uiso calc R 1 1 . . C C6D 0.7617(3) 0.7633(2) 0.0722(2) 0.0219(8) Uani d . 1 1 . . N N21D 0.5915(3) 0.7493(2) 0.23889(19) 0.0255(8) Uani d . 1 1 . . H H21C 0.546(4) 0.708(3) 0.271(2) 0.031 Uiso d . 1 1 . . H H21D 0.581(3) 0.807(3) 0.237(2) 0.031 Uiso d . 1 1 . . O O41D 0.7245(3) 0.51477(17) 0.14974(16) 0.0348(7) Uani d . 1 1 . . N N61D 0.8064(3) 0.8330(2) 0.0121(2) 0.0306(8) Uani d D 1 1 . . H H61C 0.774(3) 0.8885(18) 0.009(2) 0.037 Uiso d D 1 1 . . H H61D 0.840(3) 0.820(3) -0.0279(16) 0.037 Uiso d D 1 1 . . N N1E 0.3985(3) 0.4703(2) 0.42283(19) 0.0269(8) Uani d D 1 1 . . H H1E 0.361(3) 0.492(3) 0.4561(18) 0.032 Uiso d D 1 1 . . C C2E 0.4600(3) 0.5345(2) 0.3650(2) 0.0214(8) Uani d . 1 1 . . N N3E 0.5166(3) 0.5069(2) 0.30935(19) 0.0240(7) Uani d . 1 1 . . C C4E 0.5088(3) 0.4180(3) 0.3117(2) 0.0227(9) Uani d . 1 1 . . C C5E 0.4438(4) 0.3530(3) 0.3708(2) 0.0299(10) Uani d . 1 1 . . C C6E 0.3897(4) 0.3800(3) 0.4264(2) 0.0311(10) Uani d . 1 1 . . H H6E 0.3467 0.3368 0.4669 0.037 Uiso calc R 1 1 . . O O21E 0.4632(2) 0.61780(17) 0.36430(16) 0.0318(7) Uani d . 1 1 . . N N41E 0.5654(3) 0.3912(2) 0.2571(2) 0.0295(8) Uani d D 1 1 . . H H41E 0.572(4) 0.3310(15) 0.263(2) 0.035 Uiso d D 1 1 . . H H41F 0.611(3) 0.431(2) 0.2220(18) 0.035 Uiso d D 1 1 . . F F51E 0.4403(2) 0.26290(15) 0.37137(15) 0.0474(7) Uani d . 1 1 . . N N1F 0.1815(3) 0.4775(2) 0.65690(19) 0.0270(8) Uani d D 1 1 . . H H1F 0.143(3) 0.434(2) 0.6934(18) 0.032 Uiso d D 1 1 . . C C2F 0.2345(3) 0.4566(3) 0.5962(2) 0.0235(9) Uani d . 1 1 . . N N3F 0.2898(3) 0.5255(2) 0.53908(18) 0.0228(7) Uani d . 1 1 . . C C4F 0.2904(3) 0.6123(3) 0.5421(2) 0.0247(9) Uani d . 1 1 . . C C5F 0.2371(4) 0.6321(3) 0.6056(2) 0.0287(9) Uani d . 1 1 . . C C6F 0.1832(4) 0.5648(3) 0.6615(2) 0.0301(10) Uani d . 1 1 . . H H6F 0.1468 0.5781 0.7036 0.036 Uiso calc R 1 1 . . O O21F 0.2317(2) 0.37445(17) 0.59444(16) 0.0296(7) Uani d . 1 1 . . N N41F 0.3398(3) 0.6803(2) 0.4851(2) 0.0300(8) Uani d D 1 1 . . H H41G 0.349(3) 0.7381(16) 0.484(2) 0.036 Uiso d D 1 1 . . H H41H 0.377(3) 0.662(3) 0.4499(18) 0.036 Uiso d D 1 1 . . F F51F 0.2428(2) 0.72039(15) 0.60862(14) 0.0441(7) Uani d . 1 1 . . N N1G -0.4246(3) -0.0488(2) 1.22579(18) 0.0243(7) Uani d . 1 1 . . C C2G -0.3682(3) 0.0157(2) 1.1701(2) 0.0206(8) Uani d . 1 1 . . N N3G -0.3612(3) 0.1065(2) 1.16810(19) 0.0235(7) Uani d D 1 1 . . H H3G -0.311(3) 0.143(2) 1.1352(18) 0.028 Uiso d D 1 1 . . C C4G -0.4129(3) 0.1379(3) 1.2248(2) 0.0245(9) Uani d . 1 1 . . C C5G -0.4748(3) 0.0718(2) 1.2826(2) 0.0263(9) Uani d . 1 1 . . H H5G -0.5146 0.0888 1.3220 0.032 Uiso calc R 1 1 . . C C6G -0.4779(3) -0.0209(3) 1.2821(2) 0.0246(9) Uani d . 1 1 . . N N21G -0.3147(3) -0.0071(2) 1.11295(19) 0.0247(8) Uani d . 1 1 . . H H21E -0.267(4) 0.037(3) 1.080(2) 0.030 Uiso d . 1 1 . . H H21F -0.312(3) -0.067(3) 1.119(2) 0.030 Uiso d . 1 1 . . O O41G -0.3985(2) 0.22271(17) 1.21802(16) 0.0297(7) Uani d . 1 1 . . N N61G -0.5301(3) -0.0897(2) 1.3384(2) 0.0354(9) Uani d . 1 1 . . H H61E -0.536(4) -0.145(3) 1.336(3) 0.043 Uiso d . 1 1 . . H H61F -0.563(4) -0.078(3) 1.378(3) 0.043 Uiso d . 1 1 . . N N1H -0.0889(3) 0.2675(2) 0.94391(19) 0.0231(7) Uani d D 1 1 . . H H1H -0.063(3) 0.247(3) 0.9075(17) 0.028 Uiso d D 1 1 . . C C2H -0.1462(3) 0.2056(2) 1.0053(2) 0.0197(8) Uani d . 1 1 . . N N3H -0.2103(3) 0.2371(2) 1.05526(18) 0.0208(7) Uani d . 1 1 . . C C4H -0.2096(3) 0.3296(2) 1.0474(2) 0.0233(9) Uani d . 1 1 . . C C5H -0.1428(4) 0.3904(2) 0.9868(2) 0.0259(9) Uani d . 1 1 . . C C6H -0.0863(3) 0.3595(2) 0.9354(2) 0.0244(9) Uani d . 1 1 . . H H6H -0.0449 0.4014 0.8934 0.029 Uiso calc R 1 1 . . O O21H -0.1398(2) 0.11947(16) 1.01315(15) 0.0270(6) Uani d . 1 1 . . N N41H -0.2748(3) 0.3588(2) 1.0970(2) 0.0263(8) Uani d D 1 1 . . H H41I -0.310(3) 0.318(2) 1.1376(16) 0.032 Uiso d D 1 1 . . H H41J -0.270(3) 0.4188(15) 1.091(2) 0.032 Uiso d D 1 1 . . F F51H -0.1417(2) 0.48298(14) 0.98242(14) 0.0364(6) Uani d . 1 1 . . N N1I 0.1164(3) 0.2437(2) 0.71342(19) 0.0253(7) Uani d D 1 1 . . H H1I 0.152(3) 0.281(2) 0.6739(16) 0.030 Uiso d D 1 1 . . C C2I 0.0493(3) 0.2689(2) 0.7675(2) 0.0220(8) Uani d . 1 1 . . N N3I 0.0062(3) 0.20124(19) 0.82967(17) 0.0205(7) Uani d . 1 1 . . C C4I 0.0278(3) 0.1110(2) 0.8378(2) 0.0229(8) Uani d . 1 1 . . C C5I 0.0937(3) 0.0872(3) 0.7802(2) 0.0254(9) Uani d . 1 1 . . C C6I 0.1375(3) 0.1527(3) 0.7203(2) 0.0239(9) Uani d . 1 1 . . H H6I 0.1833 0.1363 0.6825 0.029 Uiso calc R 1 1 . . O O21I 0.0313(2) 0.35301(16) 0.75957(15) 0.0290(6) Uani d . 1 1 . . N N41I -0.0149(3) 0.0463(2) 0.9004(2) 0.0288(8) Uani d D 1 1 . . H H41K 0.010(3) -0.0120(16) 0.913(2) 0.035 Uiso d D 1 1 . . H H41L -0.056(3) 0.065(3) 0.9357(18) 0.035 Uiso d D 1 1 . . F F51I 0.1104(2) -0.00583(13) 0.78849(13) 0.0335(6) Uani d . 1 1 . . O O1Y 0.9097(3) 0.7515(2) -0.09598(17) 0.0431(8) Uani d . 1 1 . . C C2Y 0.9754(4) 0.7810(3) -0.1511(3) 0.0320(10) Uani d . 1 1 . . H H2Y 0.9947 0.8451 -0.1661 0.038 Uiso calc R 1 1 . . N N3Y 1.0233(3) 0.7312(2) -0.19309(19) 0.0269(7) Uani d . 1 1 . . C C5Y 1.0016(4) 0.6321(3) -0.1744(3) 0.0371(11) Uani d . 1 1 . . H H5Y1 0.9501 0.6111 -0.1287 0.056 Uiso calc R 1 1 . . H H5Y2 1.0776 0.5978 -0.1661 0.056 Uiso calc R 1 1 . . H H5Y3 0.9623 0.6205 -0.2159 0.056 Uiso calc R 1 1 . . C C4Y 1.0994(4) 0.7756(3) -0.2594(3) 0.0456(12) Uani d . 1 1 . . H H4Y1 1.1066 0.8418 -0.2655 0.068 Uiso calc R 1 1 . . H H4Y2 1.0642 0.7687 -0.3039 0.068 Uiso calc R 1 1 . . H H4Y3 1.1786 0.7461 -0.2534 0.068 Uiso calc R 1 1 . . O O1Z -0.6507(3) -0.1135(2) 1.48097(18) 0.0461(8) Uani d . 1 1 . . C C2Z -0.6969(4) -0.0844(3) 1.5309(3) 0.0430(12) Uani d . 1 1 . . H H2Z -0.7329 -0.1292 1.5735 0.052 Uiso calc R 1 1 . . N N3Z -0.7005(3) 0.0030(2) 1.52978(19) 0.0309(8) Uani d . 1 1 . . C C4Z -0.7581(4) 0.0302(3) 1.5903(3) 0.0432(12) Uani d . 1 1 . . H H4Z1 -0.7892 -0.0252 1.6293 0.065 Uiso calc R 1 1 . . H H4Z2 -0.8239 0.0735 1.5708 0.065 Uiso calc R 1 1 . . H H4Z3 -0.7001 0.0604 1.6118 0.065 Uiso calc R 1 1 . . C C5Z -0.6522(5) 0.0764(3) 1.4661(3) 0.0566(14) Uani d . 1 1 . . H H5Z1 -0.6261 0.0508 1.4263 0.085 Uiso calc R 1 1 . . H H5Z2 -0.5841 0.1041 1.4813 0.085 Uiso calc R 1 1 . . H H5Z3 -0.7137 0.1243 1.4475 0.085 Uiso calc R 1 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1A 0.038(2) 0.0166(16) 0.0202(19) -0.0031(14) 0.0044(15) -0.0053(15) C2A 0.031(2) 0.0162(18) 0.019(2) -0.0015(16) -0.0017(18) -0.0071(18) N3A 0.038(2) 0.0159(17) 0.0192(19) -0.0032(14) 0.0094(15) -0.0051(15) C4A 0.034(2) 0.0152(19) 0.021(2) 0.0021(16) 0.0047(18) -0.0079(17) C5A 0.036(2) 0.020(2) 0.025(2) 0.0019(17) 0.0029(18) -0.0104(18) C6A 0.026(2) 0.022(2) 0.022(2) -0.0025(16) 0.0036(17) -0.0099(19) N21A 0.040(2) 0.0159(17) 0.023(2) -0.0060(15) 0.0074(16) -0.0083(16) O41A 0.0553(19) 0.0151(14) 0.0301(17) -0.0033(13) 0.0113(14) -0.0099(13) N61A 0.055(2) 0.0209(18) 0.025(2) -0.0049(16) 0.0186(17) -0.0070(17) N1B 0.037(2) 0.0212(17) 0.0176(18) -0.0051(14) 0.0086(15) -0.0059(15) C2B 0.024(2) 0.023(2) 0.021(2) 0.0009(16) -0.0018(17) -0.0096(18) N3B 0.0303(18) 0.0172(16) 0.0196(18) -0.0016(13) 0.0030(14) -0.0063(15) C4B 0.027(2) 0.023(2) 0.021(2) -0.0039(16) -0.0009(18) -0.0066(18) C5B 0.040(2) 0.0158(19) 0.029(2) -0.0022(17) 0.004(2) -0.0068(19) C6B 0.038(2) 0.018(2) 0.029(2) -0.0059(17) 0.0060(19) -0.0035(18) O21B 0.0467(17) 0.0188(14) 0.0223(16) -0.0067(12) 0.0077(13) -0.0073(12) N41B 0.048(2) 0.0173(17) 0.028(2) -0.0050(16) 0.0079(17) -0.0099(16) F51B 0.0650(17) 0.0154(12) 0.0426(16) -0.0054(11) 0.0122(13) -0.0090(11) N1C 0.035(2) 0.030(2) 0.022(2) 0.0033(15) 0.0083(15) -0.0057(16) C2C 0.036(2) 0.025(2) 0.020(2) 0.0056(18) 0.0049(19) -0.0010(19) N3C 0.0317(18) 0.0232(17) 0.0219(19) -0.0003(14) 0.0042(15) -0.0045(15) C4C 0.027(2) 0.026(2) 0.023(2) -0.0002(17) -0.0013(18) -0.0092(19) C5C 0.034(2) 0.029(2) 0.035(3) 0.0012(19) -0.002(2) -0.019(2) C6C 0.032(2) 0.033(2) 0.026(2) 0.0002(19) 0.0028(19) -0.014(2) O21C 0.0489(18) 0.0218(15) 0.0353(18) 0.0042(13) 0.0145(14) -0.0062(13) N41C 0.041(2) 0.0241(19) 0.036(2) -0.0035(16) 0.0098(18) -0.0135(18) F51C 0.0547(16) 0.0291(13) 0.0572(18) -0.0091(11) 0.0175(13) -0.0252(13) O1X 0.057(2) 0.050(2) 0.038(2) 0.0062(16) 0.0162(16) -0.0168(17) N3X 0.035(2) 0.0255(18) 0.039(2) -0.0063(15) -0.0009(17) -0.0015(18) C2X 0.044(3) 0.017(3) 0.026(3) -0.009(2) 0.009(3) -0.009(2) C4X 0.047(4) 0.053(4) 0.056(4) 0.002(3) 0.005(3) -0.043(4) C5X 0.032(3) 0.018(3) 0.042(4) -0.003(2) 0.004(3) -0.002(3) N1D 0.0289(17) 0.0182(16) 0.0190(18) -0.0012(13) 0.0048(14) -0.0088(14) C2D 0.025(2) 0.0142(18) 0.019(2) -0.0026(15) 0.0014(17) -0.0055(17) N3D 0.037(2) 0.0151(16) 0.0217(19) -0.0004(14) 0.0078(15) -0.0074(15) C4D 0.031(2) 0.024(2) 0.022(2) 0.0007(16) 0.0027(18) -0.0138(18) C5D 0.033(2) 0.0195(19) 0.021(2) -0.0015(16) 0.0070(18) -0.0098(18) C6D 0.027(2) 0.0189(19) 0.019(2) -0.0026(16) 0.0048(17) -0.0046(17) N21D 0.040(2) 0.0119(16) 0.026(2) -0.0047(14) 0.0152(16) -0.0093(15) O41D 0.0560(19) 0.0121(14) 0.0359(18) -0.0045(12) 0.0134(14) -0.0089(13) N61D 0.046(2) 0.0198(17) 0.024(2) -0.0018(15) 0.0129(16) -0.0069(15) N1E 0.035(2) 0.0219(18) 0.0236(19) -0.0037(14) 0.0118(15) -0.0083(15) C2E 0.024(2) 0.021(2) 0.018(2) -0.0021(16) 0.0070(16) -0.0049(17) N3E 0.0319(18) 0.0168(16) 0.0244(19) -0.0039(13) 0.0046(15) -0.0087(15) C4E 0.025(2) 0.020(2) 0.024(2) -0.0013(16) 0.0003(17) -0.0096(18) C5E 0.042(2) 0.0151(19) 0.033(3) -0.0088(17) 0.007(2) -0.0088(19) C6E 0.041(2) 0.020(2) 0.030(2) -0.0106(18) 0.006(2) -0.0052(19) O21E 0.0461(18) 0.0204(15) 0.0303(17) -0.0059(12) 0.0131(14) -0.0119(13) N41E 0.043(2) 0.0167(17) 0.030(2) -0.0037(15) 0.0092(17) -0.0110(16) F51E 0.0746(18) 0.0188(12) 0.0492(18) -0.0163(12) 0.0251(14) -0.0143(12) N1F 0.038(2) 0.0205(17) 0.0190(19) -0.0018(14) 0.0085(15) -0.0029(15) C2F 0.028(2) 0.022(2) 0.018(2) 0.0001(16) 0.0041(17) -0.0037(17) N3F 0.0274(18) 0.0210(17) 0.0181(18) -0.0014(13) 0.0046(14) -0.0041(15) C4F 0.032(2) 0.023(2) 0.017(2) 0.0006(17) 0.0021(17) -0.0040(18) C5F 0.040(2) 0.017(2) 0.027(2) -0.0010(17) 0.0033(19) -0.0056(18) C6F 0.039(2) 0.027(2) 0.024(2) -0.0061(18) 0.0114(19) -0.0088(19) O21F 0.0417(17) 0.0164(14) 0.0290(17) -0.0050(12) 0.0094(13) -0.0061(12) N41F 0.046(2) 0.0194(17) 0.022(2) -0.0082(15) 0.0149(16) -0.0057(16) F51F 0.0744(18) 0.0215(12) 0.0372(16) -0.0122(12) 0.0260(13) -0.0139(12) N1G 0.0346(19) 0.0182(16) 0.0198(18) -0.0028(14) 0.0087(15) -0.0070(15) C2G 0.027(2) 0.0138(18) 0.020(2) -0.0015(15) 0.0029(17) -0.0047(17) N3G 0.0321(19) 0.0141(17) 0.024(2) -0.0023(13) 0.0091(15) -0.0068(15) C4G 0.027(2) 0.023(2) 0.026(2) 0.0008(16) 0.0057(17) -0.0121(18) C5G 0.033(2) 0.020(2) 0.024(2) -0.0037(17) 0.0160(18) -0.0070(18) C6G 0.028(2) 0.022(2) 0.023(2) 0.0034(16) 0.0007(17) -0.0077(18) N21G 0.040(2) 0.0117(16) 0.0214(19) -0.0037(14) 0.0116(15) -0.0055(15) O41G 0.0398(16) 0.0171(14) 0.0337(17) -0.0052(12) 0.0138(13) -0.0122(13) N61G 0.053(2) 0.0216(18) 0.028(2) -0.0057(16) 0.0173(18) -0.0042(17) N1H 0.0348(19) 0.0156(16) 0.0190(18) 0.0004(14) 0.0077(15) -0.0068(14) C2H 0.024(2) 0.0154(19) 0.017(2) -0.0026(15) 0.0023(16) -0.0015(16) N3H 0.0270(17) 0.0166(16) 0.0189(18) -0.0033(13) 0.0045(14) -0.0063(14) C4H 0.026(2) 0.0174(19) 0.027(2) -0.0021(16) 0.0008(17) -0.0079(18) C5H 0.038(2) 0.0098(18) 0.028(2) -0.0028(16) 0.0058(19) -0.0037(17) C6H 0.032(2) 0.0155(19) 0.020(2) -0.0018(16) 0.0058(17) 0.0006(17) O21H 0.0391(16) 0.0155(13) 0.0270(16) 0.0002(11) 0.0099(13) -0.0092(12) N41H 0.0366(19) 0.0152(16) 0.027(2) -0.0010(14) 0.0115(15) -0.0085(15) F51H 0.0547(15) 0.0133(11) 0.0390(15) -0.0044(10) 0.0133(12) -0.0071(11) N1I 0.0324(19) 0.0233(18) 0.0176(18) -0.0019(14) 0.0090(15) -0.0042(15) C2I 0.027(2) 0.020(2) 0.019(2) -0.0024(16) 0.0026(17) -0.0070(17) N3I 0.0297(17) 0.0139(15) 0.0159(17) -0.0030(13) 0.0020(14) -0.0024(13) C4I 0.029(2) 0.021(2) 0.018(2) -0.0001(16) -0.0025(17) -0.0054(17) C5I 0.032(2) 0.0182(19) 0.027(2) 0.0027(16) -0.0008(18) -0.0091(18) C6I 0.029(2) 0.024(2) 0.020(2) 0.0008(16) 0.0055(17) -0.0115(18) O21I 0.0397(16) 0.0162(14) 0.0291(16) -0.0038(11) 0.0134(13) -0.0063(12) N41I 0.039(2) 0.0183(16) 0.026(2) 0.0000(14) 0.0075(16) -0.0040(15) F51I 0.0510(15) 0.0141(11) 0.0365(14) 0.0005(10) 0.0033(11) -0.0103(10) O1Y 0.0524(19) 0.0497(19) 0.0308(18) -0.0039(15) 0.0143(15) -0.0198(16) C2Y 0.034(2) 0.033(2) 0.035(3) 0.0021(19) -0.002(2) -0.020(2) N3Y 0.0326(18) 0.0295(17) 0.0202(18) -0.0048(14) 0.0056(15) -0.0109(15) C5Y 0.044(3) 0.033(2) 0.041(3) -0.0074(19) 0.005(2) -0.021(2) C4Y 0.048(3) 0.055(3) 0.034(3) -0.012(2) 0.010(2) -0.016(2) O1Z 0.067(2) 0.0376(18) 0.0363(19) -0.0056(15) 0.0215(16) -0.0189(16) C2Z 0.063(3) 0.028(2) 0.035(3) -0.011(2) 0.020(2) -0.008(2) N3Z 0.042(2) 0.0276(18) 0.0223(19) -0.0067(15) 0.0115(16) -0.0088(16) C4Z 0.053(3) 0.047(3) 0.033(3) 0.004(2) -0.001(2) -0.018(2) C5Z 0.071(4) 0.033(3) 0.060(4) -0.015(2) 0.025(3) -0.009(3) 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' 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 C2A N1A C6A 117.2(3) N1A C2A N21A 120.4(3) N1A C2A N3A 122.6(3) N21A C2A N3A 116.9(4) C2A N3A C4A 121.6(4) C2A N3A H3A 120(3) C4A N3A H3A 119(3) O41A C4A C5A 126.6(3) O41A C4A N3A 117.0(4) C5A C4A N3A 116.3(3) C4A C5A C6A 119.2(4) C4A C5A H5A 120.4 C6A C5A H5A 120.4 N61A C6A N1A 114.7(3) N61A C6A C5A 122.4(4) N1A C6A C5A 122.9(4) C2A N21A H21A 117(3) C2A N21A H21B 124(3) H21A N21A H21B 119(4) C6A N61A H61A 121(3) C6A N61A H61B 125(3) H61A N61A H61B 114(4) C6B N1B C2B 122.2(3) C6B N1B H1B 122(3) C2B N1B H1B 116(3) O21B C2B N1B 118.8(3) O21B C2B N3B 121.8(4) N1B C2B N3B 119.4(3) C4B N3B C2B 119.5(4) N41B C4B N3B 118.9(4) N41B C4B C5B 121.6(3) N3B C4B C5B 119.5(3) C6B C5B F51B 122.6(4) C6B C5B C4B 120.8(3) F51B C5B C4B 116.6(3) C5B C6B N1B 118.5(4) C5B C6B H6B 120.7 N1B C6B H6B 120.7 C4B N41B H41A 124(3) C4B N41B H41B 124(3) H41A N41B H41B 112(4) C6C N1C C2C 121.3(4) C6C N1C H1C 116(3) C2C N1C H1C 122(3) O21C C2C N3C 121.1(3) O21C C2C N1C 119.6(4) N3C C2C N1C 119.3(3) C4C N3C C2C 120.4(3) N41C C4C N3C 119.6(4) N41C C4C C5C 121.6(3) N3C C4C C5C 118.9(4) C6C C5C F51C 121.0(4) C6C C5C C4C 120.3(3) F51C C5C C4C 118.6(4) C5C C6C N1C 119.7(4) C5C C6C H6C 120.1 N1C C6C H6C 120.1 C4C N41C H41C 118(3) C4C N41C H41D 115(3) H41C N41C H41D 126(4) C2X O1X C2X' 56.5(6) C2X' N3X C2X 52.1(7) C2X' N3X C4X 173.7(10) C2X N3X C4X 122.5(5) C2X' N3X C5X 65.5(6) C2X N3X C5X 117.5(4) C4X N3X C5X 119.9(4) C2X' N3X C4X' 127.4(11) C2X N3X C4X' 179.4(11) C4X N3X C4X' 57.9(9) C5X N3X C4X' 62.0(9) C2X' N3X C5X' 124.7(9) C2X N3X C5X' 72.6(7) C4X N3X C5X' 50.2(7) C5X N3X C5X' 168.6(7) C4X' N3X C5X' 107.9(10) O1X C2X N3X 124.2(5) O1X C2X H2X1 117.9 N3X C2X H2X1 117.9 N3X C4X H4X1 109.5 N3X C4X H4X2 109.5 H4X1 C4X H4X2 109.5 N3X C4X H4X3 109.5 H4X1 C4X H4X3 109.5 H4X2 C4X H4X3 109.5 N3X C5X H5X1 109.5 N3X C5X H5X2 109.5 H5X1 C5X H5X2 109.5 N3X C5X H5X3 109.5 H5X1 C5X H5X3 109.5 H5X2 C5X H5X3 109.5 O1X C2X' N3X 127.1(12) O1X C2X' H2X2 116.4 N3X C2X' H2X2 116.4 N3X C4X' H4X4 109.5 N3X C4X' H4X5 109.5 H4X4 C4X' H4X5 109.5 N3X C4X' H4X6 109.5 H4X4 C4X' H4X6 109.5 H4X5 C4X' H4X6 109.5 N3X C5X' H5X4 109.5 N3X C5X' H5X5 109.5 H5X4 C5X' H5X5 109.5 N3X C5X' H5X6 109.5 H5X4 C5X' H5X6 109.5 H5X5 C5X' H5X6 109.5 C2D N1D C6D 116.0(3) N21D C2D N1D 119.5(3) N21D C2D N3D 118.1(4) N1D C2D N3D 122.4(3) C2D N3D C4D 122.7(4) C2D N3D H3D 115(2) C4D N3D H3D 121(2) O41D C4D N3D 116.9(4) O41D C4D C5D 126.7(3) N3D C4D C5D 116.3(3) C6D C5D C4D 118.1(3) C6D C5D H5D 120.9 C4D C5D H5D 120.9 N61D C6D N1D 114.6(3) N61D C6D C5D 121.0(3) N1D C6D C5D 124.3(4) C2D N21D H21C 119(2) C2D N21D H21D 122(3) H21C N21D H21D 117(4) C6D N61D H61C 112(3) C6D N61D H61D 120(3) H61C N61D H61D 123(4) C6E N1E C2E 122.3(3) C6E N1E H1E 121(3) C2E N1E H1E 116(3) O21E C2E N3E 121.3(4) O21E C2E N1E 119.1(3) N3E C2E N1E 119.6(3) C4E N3E C2E 119.2(4) N3E C4E N41E 118.8(4) N3E C4E C5E 120.7(3) N41E C4E C5E 120.5(3) C6E C5E F51E 121.4(4) C6E C5E C4E 120.1(3) F51E C5E C4E 118.5(3) C5E C6E N1E 118.2(4) C5E C6E H6E 120.9 N1E C6E H6E 120.9 C4E N41E H41E 119(3) C4E N41E H41F 120(3) H41E N41E H41F 119(4) C6F N1F C2F 121.5(4) C6F N1F H1F 118(3) C2F N1F H1F 121(3) O21F C2F N3F 121.0(3) O21F C2F N1F 119.4(4) N3F C2F N1F 119.5(3) C4F N3F C2F 119.7(3) N41F C4F N3F 119.7(3) N41F C4F C5F 120.4(3) N3F C4F C5F 119.9(4) C6F C5F F51F 120.8(4) C6F C5F C4F 120.5(3) F51F C5F C4F 118.7(4) C5F C6F N1F 118.9(4) C5F C6F H6F 120.6 N1F C6F H6F 120.6 C4F N41F H41G 125(3) C4F N41F H41H 115(3) H41G N41F H41H 118(4) C2G N1G C6G 117.1(3) N1G C2G N21G 120.0(3) N1G C2G N3G 122.6(3) N21G C2G N3G 117.4(4) C2G N3G C4G 122.3(3) C2G N3G H3G 118(2) C4G N3G H3G 118(3) O41G C4G C5G 127.3(3) O41G C4G N3G 116.8(4) C5G C4G N3G 115.8(3) C4G C5G C6G 119.4(3) C4G C5G H5G 120.3 C6G C5G H5G 120.3 N61G C6G N1G 114.6(3) N61G C6G C5G 122.6(4) N1G C6G C5G 122.8(4) C2G N21G H21E 116(2) C2G N21G H21F 115(3) H21E N21G H21F 125(4) C6G N61G H61E 122(3) C6G N61G H61F 120(3) H61E N61G H61F 118(5) C6H N1H C2H 121.3(3) C6H N1H H1H 120(3) C2H N1H H1H 118(3) O21H C2H N3H 121.1(3) O21H C2H N1H 118.9(3) N3H C2H N1H 120.0(3) C2H N3H C4H 119.4(3) N41H C4H N3H 118.0(4) N41H C4H C5H 122.9(3) N3H C4H C5H 119.1(3) C6H C5H F51H 122.0(4) C6H C5H C4H 120.9(3) F51H C5H C4H 117.1(3) C5H C6H N1H 119.0(4) C5H C6H H6H 120.5 N1H C6H H6H 120.5 C4H N41H H41I 121(2) C4H N41H H41J 116(3) H41I N41H H41J 122(4) C6I N1I C2I 121.1(4) C6I N1I H1I 113(3) C2I N1I H1I 126(3) O21I C2I N3I 121.0(3) O21I C2I N1I 119.7(4) N3I C2I N1I 119.3(3) C4I N3I C2I 120.3(3) N3I C4I N41I 118.6(3) N3I C4I C5I 119.2(4) N41I C4I C5I 122.3(3) C6I C5I F51I 121.2(3) C6I C5I C4I 120.7(3) F51I C5I C4I 118.0(4) C5I C6I N1I 119.4(3) C5I C6I H6I 120.3 N1I C6I H6I 120.3 C4I N41I H41K 122(3) C4I N41I H41L 119(3) H41K N41I H41L 118(4) O1Y C2Y N3Y 125.8(4) O1Y C2Y H2Y 117.1 N3Y C2Y H2Y 117.1 C2Y N3Y C5Y 121.7(4) C2Y N3Y C4Y 120.5(4) C5Y N3Y C4Y 117.8(3) N3Y C5Y H5Y1 109.5 N3Y C5Y H5Y2 109.5 H5Y1 C5Y H5Y2 109.5 N3Y C5Y H5Y3 109.5 H5Y1 C5Y H5Y3 109.5 H5Y2 C5Y H5Y3 109.5 N3Y C4Y H4Y1 109.5 N3Y C4Y H4Y2 109.5 H4Y1 C4Y H4Y2 109.5 N3Y C4Y H4Y3 109.5 H4Y1 C4Y H4Y3 109.5 H4Y2 C4Y H4Y3 109.5 O1Z C2Z N3Z 125.9(5) O1Z C2Z H2Z 117.0 N3Z C2Z H2Z 117.0 C2Z N3Z C5Z 121.1(4) C2Z N3Z C4Z 121.8(4) C5Z N3Z C4Z 117.1(3) N3Z C4Z H4Z1 109.5 N3Z C4Z H4Z2 109.5 H4Z1 C4Z H4Z2 109.5 N3Z C4Z H4Z3 109.5 H4Z1 C4Z H4Z3 109.5 H4Z2 C4Z H4Z3 109.5 N3Z C5Z H5Z1 109.5 N3Z C5Z H5Z2 109.5 H5Z1 C5Z H5Z2 109.5 N3Z C5Z H5Z3 109.5 H5Z1 C5Z H5Z3 109.5 H5Z2 C5Z H5Z3 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1A C2A 1.328(5) N1A C6A 1.365(5) C2A N21A 1.340(5) C2A N3A 1.378(5) N3A C4A 1.395(5) N3A H3A 0.87(4) C4A O41A 1.272(4) C4A C5A 1.391(6) C5A C6A 1.407(5) C5A H5A 0.9500 C6A N61A 1.347(5) N21A H21A 0.865(19) N21A H21B 0.880(19) N61A H61A 0.868(19) N61A H61B 0.890(19) N1B C6B 1.361(5) N1B C2B 1.376(5) N1B H1B 0.873(19) C2B O21B 1.260(4) C2B N3B 1.378(5) N3B C4B 1.343(5) C4B N41B 1.323(5) C4B C5B 1.436(6) C5B C6B 1.329(5) C5B F51B 1.367(4) C6B H6B 0.9500 N41B H41A 0.892(19) N41B H41B 0.862(19) N1C C6C 1.355(5) N1C C2C 1.384(5) N1C H1C 0.86(5) C2C O21C 1.256(4) C2C N3C 1.364(5) N3C C4C 1.354(5) C4C N41C 1.328(5) C4C C5C 1.429(5) C5C C6C 1.333(6) C5C F51C 1.358(4) C6C H6C 0.9500 N41C H41C 0.883(19) N41C H41D 0.893(19) O1X C2X 1.209(5) O1X C2X' 1.264(9) N3X C2X' 1.287(9) N3X C2X 1.374(6) N3X C4X 1.405(6) N3X C5X 1.473(6) N3X C4X' 1.480(9) N3X C5X' 1.486(9) C2X H2X1 0.9500 C4X H4X1 0.9800 C4X H4X2 0.9800 C4X H4X3 0.9800 C5X H5X1 0.9800 C5X H5X2 0.9800 C5X H5X3 0.9800 C2X' H2X2 0.9500 C4X' H4X4 0.9800 C4X' H4X5 0.9800 C4X' H4X6 0.9800 C5X' H5X4 0.9800 C5X' H5X5 0.9800 C5X' H5X6 0.9800 N1D C2D 1.344(5) N1D C6D 1.375(4) C2D N21D 1.339(5) C2D N3D 1.360(4) N3D C4D 1.392(5) N3D H3D 0.903(19) C4D O41D 1.277(4) C4D C5D 1.403(6) C5D C6D 1.392(5) C5D H5D 0.9500 C6D N61D 1.362(5) N21D H21C 0.87(5) N21D H21D 0.88(4) N61D H61C 0.897(18) N61D H61D 0.902(19) N1E C6E 1.358(5) N1E C2E 1.376(5) N1E H1E 0.882(19) C2E O21E 1.263(4) C2E N3E 1.371(5) N3E C4E 1.342(5) C4E N41E 1.347(5) C4E C5E 1.414(6) C5E C6E 1.354(6) C5E F51E 1.367(4) C6E H6E 0.9500 N41E H41E 0.889(19) N41E H41F 0.893(19) N1F C6F 1.357(5) N1F C2F 1.385(5) N1F H1F 0.889(19) C2F O21F 1.260(4) C2F N3F 1.373(5) N3F C4F 1.338(5) C4F N41F 1.337(5) C4F C5F 1.423(5) C5F C6F 1.340(6) C5F F51F 1.364(4) C6F H6F 0.9500 N41F H41G 0.882(19) N41F H41H 0.877(19) N1G C2G 1.330(5) N1G C6G 1.368(5) C2G N21G 1.343(5) C2G N3G 1.371(4) N3G C4G 1.398(5) N3G H3G 0.876(19) C4G O41G 1.266(4) C4G C5G 1.392(5) C5G C6G 1.412(5) C5G H5G 0.9500 C6G N61G 1.349(5) N21G H21E 0.91(5) N21G H21F 0.88(4) N61G H61E 0.85(4) N61G H61F 0.89(5) N1H C6H 1.355(5) N1H C2H 1.377(5) N1H H1H 0.870(19) C2H O21H 1.268(4) C2H N3H 1.355(4) N3H C4H 1.364(4) C4H N41H 1.337(5) C4H C5H 1.412(6) C5H C6H 1.332(5) C5H F51H 1.382(4) C6H H6H 0.9500 N41H H41I 0.896(19) N41H H41J 0.885(19) N1I C6I 1.361(5) N1I C2I 1.381(5) N1I H1I 0.868(19) C2I O21I 1.250(4) C2I N3I 1.363(5) N3I C4I 1.346(4) C4I N41I 1.345(5) C4I C5I 1.419(5) C5I C6I 1.325(6) C5I F51I 1.379(4) C6I H6I 0.9500 N41I H41K 0.880(18) N41I H41L 0.904(19) O1Y C2Y 1.211(5) C2Y N3Y 1.344(4) C2Y H2Y 0.9500 N3Y C5Y 1.456(5) N3Y C4Y 1.459(6) C5Y H5Y1 0.9800 C5Y H5Y2 0.9800 C5Y H5Y3 0.9800 C4Y H4Y1 0.9800 C4Y H4Y2 0.9800 C4Y H4Y3 0.9800 O1Z C2Z 1.247(5) C2Z N3Z 1.321(5) C2Z H2Z 0.9500 N3Z C5Z 1.444(6) N3Z C4Z 1.450(5) C4Z H4Z1 0.9800 C4Z H4Z2 0.9800 C4Z H4Z3 0.9800 C5Z H5Z1 0.9800 C5Z H5Z2 0.9800 C5Z H5Z3 0.9800 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 N3A H3A N3B . 0.87(4) 2.02(5) 2.894(5) 178(4) N21A H21A N1A 2_566 0.865(19) 2.11(2) 2.977(4) 178(4) N21A H21B O21B . 0.880(19) 2.03(2) 2.909(5) 178(4) N61A H61B O1X . 0.890(19) 2.02(2) 2.884(5) 164(4) N1B H1B N3C . 0.873(19) 1.94(2) 2.815(4) 177(4) N41B H41A O41A . 0.892(19) 1.99(2) 2.878(5) 174(4) N41B H41B O41A 2_576 0.862(19) 2.05(3) 2.860(4) 156(4) N1C H1C O21C 2_675 0.86(5) 1.92(5) 2.780(5) 178(4) N41C H41D O21B . 0.893(19) 2.13(2) 3.010(4) 167(4) N41C H41C O1X 2_566 0.883(19) 2.25(2) 3.094(4) 160(4) N3D H3D N3E . 0.903(19) 2.00(2) 2.898(5) 177(4) N21D H21D N1G 1_664 0.88(4) 2.13(4) 2.996(4) 173(4) N21D H21C O21E . 0.87(5) 2.05(5) 2.903(5) 167(4) N61D H61D O1Y . 0.902(19) 2.01(2) 2.885(4) 163(4) N1E H1E N3F . 0.882(19) 1.93(2) 2.801(4) 172(4) N41E H41F O41D . 0.893(19) 1.97(2) 2.861(5) 175(4) N41E H41E O41G 1_654 0.889(19) 2.08(3) 2.895(4) 151(4) N1F H1F O21I . 0.889(19) 1.89(2) 2.768(4) 168(4) N41F H41H O21E . 0.877(19) 2.12(2) 2.999(4) 179(4) N41F H41G O1Z 1_664 0.882(19) 2.23(2) 3.112(4) 173(4) N3G H3G N3H . 0.876(19) 2.03(2) 2.904(5) 174(4) N21G H21F N1D 1_446 0.88(4) 2.09(4) 2.968(4) 176(4) N21G H21E O21H . 0.91(5) 2.03(5) 2.933(5) 171(3) N61G H61F O1Z . 0.89(5) 2.05(5) 2.866(5) 153(4) N1H H1H N3I . 0.870(19) 1.94(2) 2.809(4) 176(4) N41H H41I O41G . 0.896(19) 1.97(2) 2.865(5) 173(4) N41H H41J O41D 1_456 0.885(19) 2.09(3) 2.847(4) 143(4) N1I H1I O21F . 0.868(19) 1.90(2) 2.762(4) 173(4) N41I H41L O21H . 0.904(19) 2.07(2) 2.974(4) 174(4) N41I H41K O21H 2_557 0.880(18) 2.31(3) 3.068(4) 144(3) 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 C6A N1A C2A N21A 179.2(3) C6A N1A C2A N3A 2.2(5) N1A C2A N3A C4A -2.9(6) N21A C2A N3A C4A -180.0(4) C2A N3A C4A O41A 178.7(3) C2A N3A C4A C5A 0.5(6) O41A C4A C5A C6A -175.7(4) N3A C4A C5A C6A 2.2(6) C2A N1A C6A N61A -177.2(4) C2A N1A C6A C5A 0.7(6) C4A C5A C6A N61A 174.8(4) C4A C5A C6A N1A -3.0(6) C6B N1B C2B O21B -178.5(4) C6B N1B C2B N3B 2.1(6) O21B C2B N3B C4B 178.3(4) N1B C2B N3B C4B -2.3(5) C2B N3B C4B N41B -179.8(4) C2B N3B C4B C5B 1.1(5) N41B C4B C5B C6B -178.7(4) N3B C4B C5B C6B 0.3(6) N41B C4B C5B F51B 1.0(6) N3B C4B C5B F51B -180.0(3) F51B C5B C6B N1B 179.7(4) C4B C5B C6B N1B -0.6(6) C2B N1B C6B C5B -0.6(6) C6C N1C C2C O21C -178.0(4) C6C N1C C2C N3C 1.4(6) O21C C2C N3C C4C 179.0(4) N1C C2C N3C C4C -0.4(6) C2C N3C C4C N41C 178.3(4) C2C N3C C4C C5C -1.7(5) N41C C4C C5C C6C -177.1(4) N3C C4C C5C C6C 2.9(6) N41C C4C C5C F51C 0.4(6) N3C C4C C5C F51C -179.6(3) F51C C5C C6C N1C -179.4(4) C4C C5C C6C N1C -1.9(6) C2C N1C C6C C5C -0.2(6) C2X' O1X C2X N3X 1.7(17) C2X' N3X C2X O1X -1.7(17) C4X N3X C2X O1X -177.6(5) C5X N3X C2X O1X 2.7(7) C5X' N3X C2X O1X 177.0(10) C2X O1X C2X' N3X -1.9(19) C2X N3X C2X' O1X 1.7(17) C5X N3X C2X' O1X -174(3) C4X' N3X C2X' O1X -179(2) C5X' N3X C2X' O1X 0(4) C6D N1D C2D N21D -178.4(3) C6D N1D C2D N3D 1.8(5) N21D C2D N3D C4D 179.8(4) N1D C2D N3D C4D -0.4(6) C2D N3D C4D O41D -178.7(4) C2D N3D C4D C5D 0.8(5) O41D C4D C5D C6D 176.8(4) N3D C4D C5D C6D -2.6(5) C2D N1D C6D N61D 177.0(3) C2D N1D C6D C5D -3.8(5) C4D C5D C6D N61D -176.6(4) C4D C5D C6D N1D 4.3(6) C6E N1E C2E O21E 178.9(4) C6E N1E C2E N3E -1.3(6) O21E C2E N3E C4E -178.7(4) N1E C2E N3E C4E 1.4(5) C2E N3E C4E N41E -179.5(4) C2E N3E C4E C5E -0.4(6) N3E C4E C5E C6E -0.8(6) N41E C4E C5E C6E 178.3(4) N3E C4E C5E F51E -178.8(3) N41E C4E C5E F51E 0.3(6) F51E C5E C6E N1E 178.9(4) C4E C5E C6E N1E 0.9(6) C2E N1E C6E C5E 0.1(6) C6F N1F C2F O21F 179.5(4) C6F N1F C2F N3F -0.2(6) O21F C2F N3F C4F 179.3(4) N1F C2F N3F C4F -1.0(5) C2F N3F C4F N41F -177.2(4) C2F N3F C4F C5F 2.0(5) N41F C4F C5F C6F 177.3(4) N3F C4F C5F C6F -1.9(6) N41F C4F C5F F51F -3.2(6) N3F C4F C5F F51F 177.6(3) F51F C5F C6F N1F -178.8(4) C4F C5F C6F N1F 0.7(6) C2F N1F C6F C5F 0.3(6) C6G N1G C2G N21G -179.6(3) C6G N1G C2G N3G 0.7(5) N1G C2G N3G C4G 0.2(6) N21G C2G N3G C4G -179.6(3) C2G N3G C4G O41G 178.4(3) C2G N3G C4G C5G -1.7(5) O41G C4G C5G C6G -177.7(4) N3G C4G C5G C6G 2.3(6) C2G N1G C6G N61G -177.7(4) C2G N1G C6G C5G 0.1(5) C4G C5G C6G N61G 176.0(4) C4G C5G C6G N1G -1.6(6) C6H N1H C2H O21H -175.6(3) C6H N1H C2H N3H 5.9(5) O21H C2H N3H C4H 176.3(3) N1H C2H N3H C4H -5.2(5) C2H N3H C4H N41H 179.3(3) C2H N3H C4H C5H 0.6(5) N41H C4H C5H C6H -174.9(4) N3H C4H C5H C6H 3.7(6) N41H C4H C5H F51H 3.3(6) N3H C4H C5H F51H -178.1(3) F51H C5H C6H N1H 178.7(3) C4H C5H C6H N1H -3.2(6) C2H N1H C6H C5H -1.5(6) C6I N1I C2I O21I -179.9(3) C6I N1I C2I N3I 1.7(5) O21I C2I N3I C4I -179.0(3) N1I C2I N3I C4I -0.7(5) C2I N3I C4I N41I 179.2(3) C2I N3I C4I C5I -1.3(5) N3I C4I C5I C6I 2.6(6) N41I C4I C5I C6I -178.0(4) N3I C4I C5I F51I -177.4(3) N41I C4I C5I F51I 2.1(6) F51I C5I C6I N1I 178.3(3) C4I C5I C6I N1I -1.6(6) C2I N1I C6I C5I -0.5(6) O1Y C2Y N3Y C5Y -1.3(6) O1Y C2Y N3Y C4Y 178.7(4) O1Z C2Z N3Z C5Z 2.4(8) O1Z C2Z N3Z C4Z 179.1(5)