#------------------------------------------------------------------------------ #$Date: 2020-05-04 12:32:27 +0300 (Mon, 04 May 2020) $ #$Revision: 251492 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126493.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7126493 loop_ _publ_author_name 'Levine, Andrew M.' 'Bu, Guanhong' 'Biswas, Sankarsan' 'Tsai, Esther H. R.' 'Braunschweig, Adam B.' 'Nannenga, Brent L.' _publ_section_title ; Crystal structure and orientation of organic semiconductor thin films by microcrystal electron diffraction and grazing-incidence wide-angle X-ray scattering. ; _journal_issue 30 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 4204 _journal_page_last 4207 _journal_paper_doi 10.1039/d0cc00119h _journal_volume 56 _journal_year 2020 _chemical_formula_sum 'C432 H560 N64 O60 S16' _chemical_formula_weight 8122.58 _chemical_name_common dDPP _chemical_name_systematic diketopyrrolopyrrole _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-11-05 deposited with the CCDC. 2020-03-13 downloaded from the CCDC. ; _cell_angle_alpha 90.00(3) _cell_angle_beta 94.63(3) _cell_angle_gamma 90.00(3) _cell_formula_units_Z 1 _cell_length_a 15.090(3) _cell_length_b 19.550(4) _cell_length_c 34.770(7) _cell_measurement_temperature 77 _cell_volume 10224(4) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 77 _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type Titan_Krios _diffrn_radiation_type electron _diffrn_radiation_wavelength 1.000 _diffrn_reflns_av_R_equivalents 0.2693 _diffrn_reflns_av_unetI/netI 0.1538 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 132810 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 33.828 _diffrn_reflns_theta_max 33.828 _diffrn_reflns_theta_min 1.653 _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_density_diffrn 1.319 _exptl_crystal_description Micro/Nanocrystals _exptl_crystal_F_000 1722 _refine_diff_density_max 0.496 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.813 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1304 _refine_ls_number_reflns 14450 _refine_ls_number_restraints 1083 _refine_ls_restrained_S_all 1.757 _refine_ls_R_factor_all 0.2908 _refine_ls_R_factor_gt 0.2350 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5323 _refine_ls_wR_factor_ref 0.5555 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8847 _reflns_number_total 14450 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc00119h2.cif _cod_data_source_block dDPP_total7_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7126493 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL dDPP_total7_a.res in P2(1)/n dDPP_total7_a.res created by SHELXL-2018/3 at 23:03:56 on 30-Sep-2019 REM Old TITL 008 .8A REM SHELXT solution in P2(1)/n: R1 0.379, Rweak 0.175, Alpha 0.217 REM 2.341 for 467 systematic absences, Orientation as input REM Formula found by SHELXT: C103 N18 O18 S2 CELL 1.00000 15.0900 19.5500 34.7700 90.000 94.627 90.000 ZERR 1.000 0.0030 0.0040 0.0070 0.030 0.030 0.030 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC H 0.042 0.991 0.103 3.924 0.205 11.597 0.170 31.984 0.006 = 0.0 0.0 0.000 0.310 1.008 SFAC C 0.208 0.922 0.702 5.018 1.144 16.523 0.425 47.300 0.030 = 0.0 0.0 0.000 0.770 12.011 SFAC N 0.216 0.843 0.649 4.055 0.968 12.693 0.345 36.058 0.032 = 0.0 0.0 0.000 0.700 14.007 SFAC O 0.308 1.088 0.733 4.593 0.710 13.052 0.185 33.768 0.048 = 0.0 0.0 0.000 0.660 15.999 SFAC S 0.610 1.173 1.367 6.371 2.268 18.858 0.808 49.703 0.108 = 0.0 0.0 0.000 1.030 32.060 UNIT 560 432 64 60 16 L.S. 10 REM SHEL 50 1 BOND ACTA LIST 6 FMAP 2 RIGU 0.001 XNPD 0.001 PLAN 20 DFIX 1.4 N1 C24 DFIX 1.54 C17 C02R DFIX 1.54 C22 C21 DFIX -1.54 .05 C2 C24 DFIX 1.54 .01 C2 C14 DFIX 1.54 0.01 C1 C16 DFIX 1.54 .01 C18 C13 DFIX -2.5 .05 C24 C14 DFIX 1.54 0.01 C03T C03J REM EXTI 2.265094 WGHT 0.200000 FVAR 0.32815 S001 5 0.845707 0.213436 0.402574 11.00000 0.03798 0.01670 = 0.04839 -0.00327 0.00603 0.00224 C1 2 1.101051 -0.199958 0.388284 11.00000 0.17952 0.06086 = 0.28770 0.03305 0.05109 0.00217 AFIX 137 H1A 1 1.110187 -0.241979 0.374877 11.00000 -1.50000 H1B 1 1.063252 -0.208181 0.408723 11.00000 -1.50000 H1C 1 1.157268 -0.182559 0.398926 11.00000 -1.50000 AFIX 0 O1 4 0.601779 1.080283 0.766630 11.00000 0.08232 0.04976 = 0.08098 -0.03126 -0.01654 -0.01099 N1 3 0.619062 0.690802 0.528406 11.00000 0.04856 0.03031 = 0.06168 -0.01609 -0.00837 -0.00638 S1 5 0.892285 0.627155 0.522981 11.00000 0.04745 0.01583 = 0.05878 -0.00447 0.00663 -0.00184 S2 5 0.630553 0.382652 0.475388 11.00000 0.03573 0.03100 = 0.04806 -0.00653 0.00772 -0.00261 C2 2 0.559276 0.810437 0.510609 11.00000 0.18067 0.04885 = 0.13203 0.01534 -0.01756 -0.04499 AFIX 13 H21 1 0.537895 0.815644 0.536324 11.00000 -1.20000 AFIX 0 O2 4 0.770316 1.043420 0.807673 11.00000 0.04371 0.04598 = 0.07503 -0.01074 -0.01463 0.01258 N2 3 0.562097 0.994849 0.700173 11.00000 0.06000 0.04170 = 0.06065 -0.02482 -0.01340 0.01262 AFIX 43 H2 1 0.567615 1.023438 0.719012 11.00000 -1.20000 AFIX 0 C3 2 0.919829 0.919906 0.755821 11.00000 0.04138 0.05089 = 0.06895 -0.00619 0.01026 0.00194 S3 5 0.651968 0.789647 0.603465 11.00000 0.04327 0.02470 = 0.05664 -0.00666 0.00267 0.00040 O3 4 0.655732 -0.034087 0.194134 11.00000 0.08339 0.03251 = 0.12085 -0.01582 0.00187 -0.02331 N3 3 1.009313 0.754307 0.690662 11.00000 0.05277 0.02580 = 0.05504 -0.00285 0.00329 -0.00706 AFIX 43 H3A 1 1.005869 0.794429 0.700572 11.00000 -1.20000 AFIX 0 C4 2 0.795945 0.630158 0.429098 11.00000 0.08295 0.05661 = 0.12758 -0.03383 -0.01622 0.03083 AFIX 13 H4 1 0.769104 0.633598 0.453768 11.00000 -1.20000 AFIX 0 N4 3 0.868889 0.520399 0.449100 11.00000 0.06506 0.02377 = 0.05656 -0.00273 0.00143 -0.00785 N005 3 0.832977 0.936165 0.752126 11.00000 0.03939 0.04067 = 0.06647 -0.01308 0.00830 -0.00257 AFIX 43 H005 1 0.814524 0.960004 0.770673 11.00000 -1.20000 AFIX 0 C5 2 0.669867 0.649279 0.389065 11.00000 0.24050 0.26899 = 0.36049 -0.05797 -0.12174 0.17179 AFIX 137 H5A 1 0.635259 0.657117 0.410630 11.00000 -1.50000 H5B 1 0.631168 0.636761 0.366913 11.00000 -1.50000 H5C 1 0.701541 0.690259 0.383565 11.00000 -1.50000 AFIX 0 N5 3 0.870413 0.313367 0.479701 11.00000 0.04851 0.01424 = 0.05483 -0.00812 0.00715 -0.00636 C007 2 1.049354 0.706655 0.713970 11.00000 0.03525 0.03635 = 0.06167 0.00827 0.01135 -0.00780 N6 3 0.550439 0.208967 0.358945 11.00000 0.05866 0.01820 = 0.04554 -0.00883 -0.00008 0.00557 C6 2 0.530016 0.330609 0.368823 11.00000 0.05563 0.01717 = 0.05222 -0.00921 0.00485 0.00799 AFIX 43 H6 1 0.511670 0.373201 0.359296 11.00000 -1.20000 AFIX 0 C7 2 0.532304 0.346402 0.626623 11.00000 0.13613 0.13710 = 0.18843 0.02793 0.06170 -0.03783 AFIX 137 H7A 1 0.502776 0.371738 0.645495 11.00000 -1.50000 H7B 1 0.559444 0.306383 0.638445 11.00000 -1.50000 H7C 1 0.489793 0.332960 0.605977 11.00000 -1.50000 AFIX 0 N008 3 0.613888 0.137476 0.404006 11.00000 0.04575 0.01417 = 0.04450 -0.01287 -0.00312 -0.00417 AFIX 43 H008 1 0.606197 0.107690 0.385843 11.00000 -1.20000 AFIX 0 C8 2 0.901703 0.752721 0.577945 11.00000 0.02821 0.00922 = 0.06342 -0.00029 0.00010 -0.00273 AFIX 43 H8 1 0.876905 0.756345 0.552660 11.00000 -1.20000 AFIX 0 C9 2 0.852809 0.334975 0.443129 11.00000 0.03767 0.02030 = 0.05335 -0.00781 0.00906 -0.01102 N00A 3 0.482411 0.264833 0.308485 11.00000 0.05183 0.03509 = 0.04607 -0.00693 0.00486 0.01143 AFIX 43 H00A 1 0.497674 0.230573 0.294980 11.00000 -1.20000 AFIX 0 C00B 2 0.915817 0.809363 0.602928 11.00000 0.01831 0.01466 = 0.07092 -0.00668 0.00125 -0.00457 N00C 3 0.650969 0.074922 0.253880 11.00000 0.05617 0.03467 = 0.05763 -0.00283 -0.00267 -0.00610 AFIX 43 H00C 1 0.659740 0.041009 0.238897 11.00000 -1.20000 AFIX 0 C00D 2 0.423384 0.308957 0.290225 11.00000 0.04521 0.03208 = 0.06292 0.00330 0.00281 0.00284 C00E 2 0.605244 0.637489 0.499491 11.00000 0.04730 0.02155 = 0.05188 -0.00581 -0.00476 -0.01651 N00H 3 0.945091 0.807122 0.638865 11.00000 0.04810 0.01409 = 0.07293 -0.00512 -0.00699 -0.00511 O00J 4 0.577193 0.647844 0.466972 11.00000 0.09264 0.01795 = 0.05772 -0.00212 -0.01957 -0.02319 N00K 3 0.699845 0.961003 0.722938 11.00000 0.05087 0.02863 = 0.04499 0.00054 0.00553 0.00483 N00L 3 0.915759 0.000344 0.307655 11.00000 0.05954 0.02387 = 0.07342 -0.00804 -0.00395 0.00526 AFIX 43 H00L 1 0.906403 -0.029413 0.289567 11.00000 -1.20000 AFIX 0 O00M 4 0.726219 0.523777 0.611966 11.00000 0.05367 0.04172 = 0.05349 -0.00337 -0.00405 -0.01670 C00N 2 0.972858 0.747933 0.652984 11.00000 0.03972 0.01729 = 0.05422 -0.00555 0.00734 0.00000 N00O 3 0.886361 0.875182 0.591166 11.00000 0.06242 0.01990 = 0.05733 -0.01005 -0.00046 0.01133 AFIX 43 H00O 1 0.895977 0.907056 0.608034 11.00000 -1.20000 AFIX 0 C00Q 2 0.989222 -0.005996 0.330219 11.00000 0.06348 0.01897 = 0.08586 -0.00520 -0.01101 0.00550 C00T 2 0.887701 0.365798 0.507928 11.00000 0.03516 0.01487 = 0.05357 -0.00758 0.00903 -0.00853 N00U 3 0.782034 0.041409 0.283811 11.00000 0.05439 0.03510 = 0.05907 -0.01108 0.00246 0.00290 C00V 2 0.683612 0.706894 0.597309 11.00000 0.03255 0.02146 = 0.04980 -0.00700 0.00402 -0.00655 C00W 2 0.918712 0.627129 0.571470 11.00000 0.05066 0.01782 = 0.05790 -0.01037 0.00765 0.00095 C00Y 2 0.822201 0.299417 0.410047 11.00000 0.04643 0.01544 = 0.05209 -0.00576 0.00244 -0.00111 C00Z 2 0.717122 0.088296 0.281095 11.00000 0.05234 0.03442 = 0.05443 -0.01257 0.00169 0.00130 N10 3 0.675232 0.481949 0.550972 11.00000 0.05604 0.03011 = 0.04906 -0.00565 0.00372 -0.01012 C10 2 0.643064 0.507174 0.515688 11.00000 0.02498 0.02638 = 0.04651 -0.00647 0.01107 -0.01270 C012 2 0.770634 0.920428 0.723478 11.00000 0.04761 0.02407 = 0.07650 -0.01232 -0.00155 0.00075 C12 2 0.732403 0.594754 0.398209 11.00000 0.08303 0.12213 = 0.17365 -0.05660 -0.04357 0.03130 AFIX 23 H12A 1 0.762934 0.581242 0.375908 11.00000 -1.20000 H12B 1 0.703822 0.555121 0.408559 11.00000 -1.20000 AFIX 0 C11 2 0.586531 0.203237 0.393991 11.00000 0.04878 0.01748 = 0.04430 -0.01017 0.00247 0.00085 C013 2 0.567050 0.322077 0.405035 11.00000 0.03758 0.02256 = 0.05006 -0.00590 0.01032 -0.00629 C13 2 0.451146 1.140199 0.646276 11.00000 0.22405 0.10689 = 0.36598 0.07135 0.16625 0.09462 AFIX 23 H13A 1 0.494876 1.114222 0.633416 11.00000 -1.20000 H13B 1 0.481475 1.168062 0.666330 11.00000 -1.20000 AFIX 0 C014 2 0.694687 0.535433 0.577575 11.00000 0.02853 0.03440 = 0.04947 -0.00797 0.00547 -0.00968 C14 2 0.481572 0.779938 0.484807 11.00000 0.16503 0.10278 = 0.10649 -0.02645 0.02226 -0.05645 AFIX 137 H14A 1 0.499574 0.773359 0.459207 11.00000 -1.50000 H14B 1 0.431827 0.810666 0.483928 11.00000 -1.50000 H14C 1 0.464814 0.736750 0.495180 11.00000 -1.50000 AFIX 0 C015 2 0.849576 0.052414 0.310403 11.00000 0.05479 0.02152 = 0.06027 -0.00104 0.00015 0.00215 C15 2 0.825289 0.710497 0.412489 11.00000 0.09300 0.09169 = 0.23313 0.03943 -0.09807 0.00719 AFIX 137 H15A 1 0.877437 0.726505 0.427446 11.00000 -1.50000 H15B 1 0.777267 0.741965 0.415016 11.00000 -1.50000 H15C 1 0.837328 0.707273 0.385857 11.00000 -1.50000 AFIX 0 C016 2 0.656366 0.666381 0.561517 11.00000 0.01750 0.03330 = 0.05617 -0.01507 0.00470 -0.00774 C16 2 1.057004 -0.147449 0.360032 11.00000 0.15099 0.14371 = 0.30753 0.08691 0.09176 0.03260 AFIX 23 H16A 1 1.027384 -0.172833 0.338737 11.00000 -1.20000 H16B 1 1.010899 -0.124714 0.373153 11.00000 -1.20000 AFIX 0 C017 2 0.825970 0.968860 0.557789 11.00000 0.05875 0.03082 = 0.07983 0.00385 0.00436 0.00609 AFIX 23 H01A 1 0.822252 0.986209 0.531572 11.00000 -1.20000 H01B 1 0.875076 0.991931 0.572108 11.00000 -1.20000 AFIX 0 C17 2 0.967460 0.066577 0.483968 11.00000 0.10628 0.06281 = 0.26723 -0.03078 0.07192 0.01530 AFIX 137 H17A 1 0.945842 0.021994 0.490029 11.00000 -1.50000 H17B 1 1.026160 0.072728 0.496298 11.00000 -1.50000 H17C 1 0.969306 0.070774 0.456535 11.00000 -1.50000 AFIX 0 C018 2 0.735534 0.683544 0.626586 11.00000 0.03364 0.02270 = 0.04988 -0.00432 0.00492 -0.00699 AFIX 43 H018 1 0.758909 0.639504 0.627466 11.00000 -1.20000 AFIX 0 C18 2 0.393917 1.184772 0.617246 11.00000 0.20429 0.13777 = 0.44929 0.14488 0.14862 0.04981 AFIX 137 H18A 1 0.427549 1.224015 0.610438 11.00000 -1.50000 H18B 1 0.341441 1.199507 0.628765 11.00000 -1.50000 H18C 1 0.377171 1.158511 0.594483 11.00000 -1.50000 AFIX 0 C019 2 0.880585 0.497944 0.487041 11.00000 0.03871 0.01865 = 0.05545 -0.00571 0.00249 -0.00332 C01A 2 0.577986 0.383977 0.429939 11.00000 0.05921 0.02098 = 0.05029 -0.00479 0.00016 0.00022 C01C 2 0.615628 0.465326 0.482727 11.00000 0.03719 0.03042 = 0.04724 -0.00847 0.00492 -0.00533 C01D 2 0.855162 0.103351 0.335459 11.00000 0.04179 0.02750 = 0.06692 -0.00699 -0.00563 0.00669 AFIX 43 H01D 1 0.901992 0.106357 0.354482 11.00000 -1.20000 AFIX 0 C01E 2 0.704217 0.851499 0.672105 11.00000 0.04136 0.02867 = 0.05614 -0.00491 0.00811 -0.00586 O01F 4 0.409802 0.369518 0.304153 11.00000 0.04786 0.03473 = 0.06861 -0.00065 0.00338 0.00325 C01G 2 0.929639 0.688737 0.595624 11.00000 0.05202 0.01038 = 0.05070 -0.00323 0.00293 0.00497 C01H 2 0.751872 0.730130 0.655584 11.00000 0.03367 0.02469 = 0.04750 -0.00379 0.00706 -0.00987 AFIX 43 H01H 1 0.788874 0.722114 0.677829 11.00000 -1.20000 AFIX 0 C01I 2 0.574539 0.106929 0.247162 11.00000 0.06553 0.06406 = 0.08168 -0.02161 -0.01609 0.01033 C01J 2 0.598459 0.259056 0.419392 11.00000 0.04468 0.02047 = 0.04320 -0.01104 0.00729 -0.00469 AFIX 43 H01J 1 0.625592 0.254326 0.444229 11.00000 -1.20000 AFIX 0 C01K 2 0.636346 0.948035 0.696781 11.00000 0.05833 0.04222 = 0.06006 -0.00858 -0.00615 0.01309 C01L 2 0.666557 0.594238 0.557247 11.00000 0.03794 0.03389 = 0.04586 -0.01094 0.00942 -0.00306 C01M 2 0.780298 0.325478 0.377693 11.00000 0.03489 0.01677 = 0.05218 -0.00246 0.00591 -0.00410 AFIX 43 H01M 1 0.766241 0.371672 0.375245 11.00000 -1.20000 AFIX 0 C01N 2 0.845097 0.895031 0.557023 11.00000 0.04711 0.02928 = 0.05913 -0.00069 0.00209 -0.00063 O01O 4 0.903652 0.356359 0.542141 11.00000 0.06314 0.01500 = 0.05485 -0.00727 0.00544 -0.00168 C01P 2 0.650690 0.113103 0.437855 11.00000 0.05219 0.03920 = 0.05195 0.00028 -0.00524 -0.00314 C01Q 2 0.706123 0.414490 0.560043 11.00000 0.06055 0.02840 = 0.06342 -0.00604 0.00788 -0.00992 AFIX 23 H01C 1 0.754775 0.416949 0.580006 11.00000 -1.20000 H01E 1 0.728795 0.394260 0.537327 11.00000 -1.20000 AFIX 0 O01R 4 0.952584 0.875575 0.735961 11.00000 0.05019 0.06132 = 0.07334 -0.01435 0.00570 0.00794 O01S 4 0.825707 0.860568 0.531018 11.00000 0.09502 0.04123 = 0.07579 -0.01404 -0.02615 0.02046 O01T 4 1.048636 0.647830 0.707093 11.00000 0.06638 0.03724 = 0.08057 0.00404 -0.02835 0.00042 C01U 2 0.875269 0.428548 0.484944 11.00000 0.05007 0.01888 = 0.04877 -0.00660 0.01393 -0.00323 C01V 2 0.759332 0.278743 0.348093 11.00000 0.05091 0.02179 = 0.05930 -0.00668 -0.00985 0.00485 AFIX 43 H01V 1 0.726170 0.289187 0.325134 11.00000 -1.20000 AFIX 0 C01W 2 0.598646 0.387957 0.611778 11.00000 0.06380 0.04666 = 0.05538 -0.00481 0.00303 0.01013 AFIX 23 H01F 1 0.648947 0.389427 0.630979 11.00000 -1.20000 H01G 1 0.575240 0.434093 0.609280 11.00000 -1.20000 AFIX 0 C01Y 2 0.520432 0.267650 0.345163 11.00000 0.04198 0.01707 = 0.04526 -0.00661 0.00832 0.00205 C01Z 2 0.718972 0.145190 0.306137 11.00000 0.03678 0.03086 = 0.05045 -0.00856 0.00245 0.00082 AFIX 43 H01Z 1 0.673438 0.177371 0.304748 11.00000 -1.20000 AFIX 0 C020 2 0.972646 0.955403 0.788101 11.00000 0.06134 0.04591 = 0.07431 -0.00675 0.00417 -0.00075 AFIX 23 H02A 1 0.966831 1.004249 0.783699 11.00000 -1.20000 H02B 1 0.945079 0.945365 0.811717 11.00000 -1.20000 AFIX 0 C021 2 0.790190 0.150738 0.332296 11.00000 0.03936 0.02290 = 0.05755 -0.00567 -0.00271 0.00300 C21 2 0.591801 0.876617 0.500154 11.00000 0.08710 0.03391 = 0.07232 0.00138 0.00062 -0.00523 AFIX 23 H21A 1 0.589255 0.881058 0.472301 11.00000 -1.20000 H21B 1 0.653030 0.882399 0.510431 11.00000 -1.20000 AFIX 0 C022 2 0.668221 0.037927 0.439136 11.00000 0.06285 0.03900 = 0.05922 -0.00029 -0.00333 -0.00133 AFIX 23 H02C 1 0.618138 0.013651 0.426310 11.00000 -1.20000 H02D 1 0.675600 0.022632 0.465740 11.00000 -1.20000 AFIX 0 C22 2 0.532361 0.930871 0.517193 11.00000 0.15995 0.07770 = 0.45435 -0.08551 0.16407 -0.02840 AFIX 137 H22A 1 0.562427 0.949638 0.540195 11.00000 -1.50000 H22B 1 0.477610 0.910110 0.523344 11.00000 -1.50000 H22C 1 0.519951 0.966723 0.498672 11.00000 -1.50000 AFIX 0 O024 4 0.856850 0.475712 0.387465 11.00000 0.06498 0.03805 = 0.05179 -0.00033 0.00470 -0.00283 C24 2 0.630317 0.757969 0.514352 11.00000 0.21556 0.03943 = 0.10212 -0.00141 -0.01622 -0.03076 AFIX 23 H24A 1 0.651522 0.752976 0.488898 11.00000 -1.20000 H24B 1 0.678859 0.777968 0.530574 11.00000 -1.20000 AFIX 0 C025 2 0.856502 0.406615 0.445888 11.00000 0.08920 0.01938 = 0.04825 -0.00506 0.01072 -0.01056 O026 4 0.468361 0.963730 0.649914 11.00000 0.05044 0.05278 = 0.07256 -0.02483 -0.01357 0.00941 C027 2 1.120906 0.998264 0.816024 11.00000 0.08950 0.09682 = 0.07516 -0.02039 0.02233 -0.02289 AFIX 23 H02E 1 1.094374 1.007455 0.839992 11.00000 -1.20000 H02F 1 1.178985 0.978558 0.822987 11.00000 -1.20000 AFIX 0 O028 4 1.010341 0.025978 0.357922 11.00000 0.09425 0.02996 = 0.09595 -0.01455 -0.02647 0.01585 C029 2 1.091398 0.734775 0.751950 11.00000 0.09585 0.02073 = 0.07266 0.01074 -0.02046 0.00970 AFIX 23 H02G 1 1.058939 0.718173 0.773040 11.00000 -1.20000 H02H 1 1.087927 0.784319 0.751700 11.00000 -1.20000 AFIX 0 C02A 2 0.489054 0.998382 0.678197 11.00000 0.05349 0.02630 = 0.05685 -0.00562 -0.00720 0.00297 C02B 2 0.915141 0.511538 0.556404 11.00000 0.05582 0.01799 = 0.06095 -0.00106 -0.00500 -0.00493 AFIX 43 H02I 1 0.920645 0.464618 0.560303 11.00000 -1.20000 AFIX 0 C02C 2 0.380098 0.283509 0.254249 11.00000 0.07504 0.03996 = 0.06856 0.00422 -0.00551 -0.01490 AFIX 23 H02J 1 0.369029 0.234962 0.257066 11.00000 -1.20000 H02K 1 0.420625 0.288815 0.234173 11.00000 -1.20000 AFIX 0 C02E 2 0.854706 0.468800 0.421877 11.00000 0.07765 0.02313 = 0.05232 -0.00081 0.00535 -0.01195 O02F 4 0.675527 0.151739 0.465506 11.00000 0.07211 0.04557 = 0.05885 -0.00552 -0.01426 0.00069 C02G 2 0.572410 0.496568 0.450362 11.00000 0.08753 0.02550 = 0.06014 -0.00999 -0.01748 0.00011 AFIX 43 H02L 1 0.559332 0.543022 0.448812 11.00000 -1.20000 AFIX 0 C02H 2 0.794273 0.214682 0.357276 11.00000 0.04565 0.02200 = 0.05304 -0.00398 -0.00048 0.00415 C02I 2 0.634282 0.574588 0.520286 11.00000 0.06979 0.02706 = 0.04481 -0.00567 0.00239 -0.00411 C02J 2 0.632047 0.895647 0.671708 11.00000 0.05621 0.05635 = 0.08076 -0.02574 -0.00904 0.01462 AFIX 43 H02M 1 0.582184 0.889126 0.654576 11.00000 -1.20000 AFIX 0 C02L 2 0.854360 0.245686 0.493264 11.00000 0.05130 0.01625 = 0.07642 -0.00005 0.00021 -0.00725 AFIX 23 H02N 1 0.804813 0.226673 0.477225 11.00000 -1.20000 H02O 1 0.835731 0.249354 0.519240 11.00000 -1.20000 AFIX 0 C02M 2 0.967176 0.686344 0.630887 11.00000 0.05260 0.01502 = 0.05020 -0.00170 0.00335 0.00141 AFIX 43 H02P 1 0.989618 0.645454 0.641295 11.00000 -1.20000 AFIX 0 C02N 2 0.778314 0.865796 0.697913 11.00000 0.05336 0.03253 = 0.08755 -0.02167 -0.01238 0.00955 AFIX 43 H02Q 1 0.830209 0.840112 0.698022 11.00000 -1.20000 AFIX 0 C02O 2 0.928338 0.557587 0.586808 11.00000 0.06211 0.02062 = 0.06664 -0.00540 -0.00971 -0.00341 AFIX 43 H02R 1 0.941156 0.546093 0.612612 11.00000 -1.20000 AFIX 0 C02P 2 0.550630 0.449169 0.419981 11.00000 0.09668 0.02120 = 0.06185 -0.00843 -0.02404 0.00388 AFIX 43 H02S 1 0.521481 0.460852 0.396305 11.00000 -1.20000 AFIX 0 C02Q 2 0.509784 0.080821 0.214067 11.00000 0.05493 0.10239 = 0.09088 -0.03553 -0.01737 0.01627 AFIX 23 H02T 1 0.526695 0.034407 0.208047 11.00000 -1.20000 H02U 1 0.450886 0.078778 0.223310 11.00000 -1.20000 AFIX 0 C02R 2 0.905721 0.120873 0.498307 11.00000 0.08875 0.02472 = 0.07902 0.00798 0.02155 0.00617 AFIX 23 H02V 1 0.847614 0.115177 0.484602 11.00000 -1.20000 H02W 1 0.899122 0.112350 0.525410 11.00000 -1.20000 AFIX 0 C02T 2 0.893308 0.538807 0.519840 11.00000 0.05123 0.01567 = 0.05769 -0.00544 -0.00360 -0.00112 C02U 2 0.296259 0.317048 0.241659 11.00000 0.07519 0.11871 = 0.04514 0.01979 -0.00190 0.00234 AFIX 23 H02Z 1 0.259134 0.317671 0.263168 11.00000 -1.20000 H010 1 0.308798 0.364188 0.235290 11.00000 -1.20000 AFIX 0 C02V 2 0.633337 0.368795 0.573813 11.00000 0.09324 0.04362 = 0.07027 -0.02898 0.02516 -0.03895 AFIX 13 H011 1 0.583750 0.366490 0.553840 11.00000 -1.20000 AFIX 0 C02W 2 0.706979 0.790134 0.647831 11.00000 0.04498 0.02709 = 0.05477 -0.00342 0.00469 -0.00542 O02X 4 0.554175 0.159874 0.264102 11.00000 0.08118 0.06222 = 0.06590 -0.01120 -0.01718 0.02137 C02Y 2 0.751625 0.022517 0.419257 11.00000 0.07786 0.03685 = 0.07820 0.00515 0.01320 0.00534 AFIX 23 H012 1 0.740892 0.030534 0.391745 11.00000 -1.20000 H013 1 0.799412 0.052435 0.429176 11.00000 -1.20000 AFIX 0 C02Z 2 0.881226 0.591954 0.433409 11.00000 0.05570 0.02533 = 0.07606 0.00545 0.00207 -0.00242 AFIX 23 H014 1 0.923340 0.616757 0.450755 11.00000 -1.20000 H015 1 0.905707 0.588890 0.408514 11.00000 -1.20000 AFIX 0 C030 2 0.777186 -0.049443 0.426323 11.00000 0.15038 0.05005 = 0.16338 0.03608 0.08239 0.03672 AFIX 23 H03A 1 0.725079 -0.078166 0.421432 11.00000 -1.20000 H03B 1 0.798358 -0.054827 0.453241 11.00000 -1.20000 AFIX 0 C031 2 0.933462 0.193028 0.494077 11.00000 0.06755 0.02636 = 0.08510 0.00985 0.01317 0.00684 AFIX 13 H031 1 0.954474 0.195474 0.468169 11.00000 -1.20000 AFIX 0 C032 2 1.135883 1.063769 0.798453 11.00000 0.12318 0.09188 = 0.11797 -0.01784 0.07709 -0.00658 AFIX 137 H03C 1 1.177075 1.058418 0.779021 11.00000 -1.50000 H03D 1 1.159938 1.095152 0.817807 11.00000 -1.50000 H03E 1 1.080590 1.081272 0.786855 11.00000 -1.50000 AFIX 0 C033 2 0.742763 0.985946 0.575337 11.00000 0.06146 0.05045 = 0.15070 -0.02768 0.02624 -0.00794 AFIX 23 H03F 1 0.695837 0.957575 0.563124 11.00000 -1.20000 H03G 1 0.750112 0.972796 0.602306 11.00000 -1.20000 AFIX 0 C034 2 1.014212 0.216737 0.521461 11.00000 0.07039 0.02675 = 0.10968 0.01045 -0.00037 0.01121 AFIX 137 H03H 1 0.997521 0.218032 0.547516 11.00000 -1.50000 H03I 1 1.032386 0.261552 0.514001 11.00000 -1.50000 H03J 1 1.062572 0.185260 0.519770 11.00000 -1.50000 AFIX 0 C036 2 0.712536 1.055435 0.573544 11.00000 0.04202 0.04934 = 0.20279 -0.03216 0.01822 -0.01214 AFIX 23 H03K 1 0.687409 1.065898 0.547654 11.00000 -1.20000 H03L 1 0.762135 1.086124 0.579774 11.00000 -1.20000 AFIX 0 C037 2 0.428783 1.053246 0.690978 11.00000 0.05771 0.03427 = 0.10442 -0.01666 0.00257 0.00491 AFIX 23 H03M 1 0.379748 1.031669 0.702721 11.00000 -1.20000 H03N 1 0.461417 1.080336 0.710748 11.00000 -1.20000 AFIX 0 C038 2 1.191029 0.712078 0.758382 11.00000 0.09398 0.09066 = 0.09187 0.01155 -0.03033 0.01464 AFIX 23 H03O 1 1.193280 0.663030 0.762554 11.00000 -1.20000 H03P 1 1.220348 0.721733 0.735160 11.00000 -1.20000 AFIX 0 C039 2 1.056809 -0.054513 0.313080 11.00000 0.11080 0.06823 = 0.08600 -0.01703 -0.01325 0.04786 AFIX 23 H03Q 1 1.025305 -0.085487 0.294969 11.00000 -1.20000 H03R 1 1.097652 -0.027764 0.299020 11.00000 -1.20000 AFIX 0 C03A 2 1.108698 -0.095410 0.343776 11.00000 0.06846 0.06979 = 0.06844 -0.01511 0.00801 0.03887 AFIX 23 H03S 1 1.159082 -0.116445 0.332759 11.00000 -1.20000 H03T 1 1.131640 -0.064779 0.364154 11.00000 -1.20000 AFIX 0 C03C 2 0.245725 0.285985 0.208609 11.00000 0.10054 0.26154 = 0.05636 -0.01813 0.01088 -0.05615 AFIX 23 H03U 1 0.228234 0.322668 0.190803 11.00000 -1.20000 H03V 1 0.286532 0.257064 0.195816 11.00000 -1.20000 AFIX 0 C03D 2 1.063199 0.940711 0.794576 11.00000 0.06353 0.07458 = 0.09975 -0.01720 0.00143 0.00595 AFIX 23 H03W 1 1.086734 0.932002 0.769892 11.00000 -1.20000 H03X 1 1.069819 0.898983 0.809626 11.00000 -1.20000 AFIX 0 C03E 2 0.392306 1.099221 0.660689 11.00000 0.14511 0.07850 = 0.11900 0.00785 0.03860 0.07744 AFIX 23 H03$ 1 0.364023 1.071950 0.639862 11.00000 -1.20000 H135 1 0.346601 1.127109 0.670985 11.00000 -1.20000 AFIX 0 C03F 2 1.239034 0.745443 0.790490 11.00000 0.08851 0.09800 = 0.07574 0.01990 -0.00642 -0.01707 AFIX 23 H016 1 1.242346 0.794067 0.785243 11.00000 -1.20000 H017 1 1.206988 0.739535 0.813348 11.00000 -1.20000 AFIX 0 C03G 2 0.679514 0.289765 0.580293 11.00000 0.15785 0.03181 = 0.15605 -0.01834 0.11023 -0.03114 AFIX 137 H019 1 0.635427 0.258279 0.587978 11.00000 -1.50000 H01I 1 0.727826 0.291942 0.599986 11.00000 -1.50000 H01K 1 0.701330 0.274508 0.556568 11.00000 -1.50000 AFIX 0 C03H 2 0.638908 1.065866 0.603602 11.00000 0.06474 0.07492 = 0.24406 -0.01168 0.05037 0.00645 AFIX 137 H01L 1 0.665663 1.060027 0.629390 11.00000 -1.50000 H01N 1 0.592411 1.032748 0.598656 11.00000 -1.50000 H01O 1 0.614435 1.111087 0.600809 11.00000 -1.50000 AFIX 0 C03J 2 0.438074 0.105294 0.147895 11.00000 0.16497 0.04851 = 0.14190 0.00483 -0.08283 -0.02047 AFIX 23 H01P 1 0.450706 0.062018 0.135834 11.00000 -1.20000 H01Q 1 0.435543 0.140902 0.128410 11.00000 -1.20000 AFIX 0 C03N 2 0.851334 -0.074280 0.400417 11.00000 0.24002 0.09523 = 0.28477 0.11096 0.18944 0.10428 AFIX 137 H01R 1 0.905443 -0.049822 0.407343 11.00000 -1.50000 H01S 1 0.832691 -0.065826 0.373789 11.00000 -1.50000 H01T 1 0.861235 -0.122388 0.404266 11.00000 -1.50000 AFIX 0 C03O 2 1.323477 0.719879 0.797467 11.00000 0.09764 0.10217 = 0.14822 -0.02120 -0.02656 -0.00423 AFIX 137 H01U 1 1.339153 0.694354 0.775424 11.00000 -1.50000 H01W 1 1.325779 0.690423 0.819616 11.00000 -1.50000 H01X 1 1.364584 0.756972 0.802241 11.00000 -1.50000 AFIX 0 C03S 2 0.503939 0.120515 0.178157 11.00000 0.19773 0.24906 = 0.13890 0.04803 -0.09429 -0.10630 AFIX 23 H028 1 0.496222 0.168067 0.185117 11.00000 -1.20000 H029 1 0.561233 0.117130 0.167498 11.00000 -1.20000 AFIX 0 C03T 2 0.349637 0.101448 0.167286 11.00000 0.18455 0.12431 = 0.28320 -0.02537 -0.02859 -0.07067 AFIX 137 H030 1 0.314877 0.141568 0.160841 11.00000 -1.50000 H032 1 0.361887 0.098849 0.194772 11.00000 -1.50000 H033 1 0.317189 0.061536 0.158295 11.00000 -1.50000 AFIX 0 C03X 2 0.172405 0.248429 0.213086 11.00000 0.09082 0.19044 = 0.21387 -0.06164 0.05430 -0.02671 AFIX 137 H034 1 0.180800 0.222417 0.236514 11.00000 -1.50000 H035 1 0.162003 0.217872 0.191582 11.00000 -1.50000 H036 1 0.122168 0.278239 0.214351 11.00000 -1.50000 REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### AFIX 0 HKLF 4 REM dDPP_total7_a.res in P2(1)/n REM wR2 = 0.5555, GooF = S = 1.813, Restrained GooF = 1.757 for all data REM R1 = 0.2350 for 8847 Fo > 4sig(Fo) and 0.2908 for all 14450 data REM 1304 parameters refined using 1083 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.496, deepest hole -0.279, 1-sigma level 0.077 Q1 1 0.6982 0.7822 0.4756 11.00000 0.05 0.50 Q2 1 0.4272 0.1191 0.2076 11.00000 0.05 0.35 Q3 1 0.5202 0.8800 0.4668 11.00000 0.05 0.34 Q4 1 0.7200 0.2614 0.6039 11.00000 0.05 0.32 Q5 1 0.6503 0.8056 0.5079 11.00000 0.05 0.32 Q6 1 0.5248 1.2004 0.6347 11.00000 0.05 0.30 Q7 1 0.6539 1.0589 0.7839 11.00000 0.05 0.27 Q8 1 1.3774 0.7215 0.7416 11.00000 0.05 0.26 Q9 1 0.5835 0.0928 0.1327 11.00000 0.05 0.25 Q10 1 0.8573 0.5747 0.6597 11.00000 0.05 0.24 Q11 1 0.8977 0.6168 0.3831 11.00000 0.05 0.24 Q12 1 0.9585 -0.1375 0.3626 11.00000 0.05 0.23 Q13 1 0.8839 0.9183 0.7686 11.00000 0.05 0.23 Q14 1 1.1767 -0.1605 0.3188 11.00000 0.05 0.22 Q15 1 1.1718 0.9328 0.7846 11.00000 0.05 0.22 Q16 1 0.9386 -0.1233 0.3573 11.00000 0.05 0.22 Q17 1 0.9439 -0.0480 0.4527 11.00000 0.05 0.21 Q18 1 1.2383 -0.2017 0.3957 11.00000 0.05 0.21 Q19 1 0.9405 -0.2129 0.3653 11.00000 0.05 0.21 Q20 1 1.1081 0.7443 0.8311 11.00000 0.05 0.21 ; _shelx_res_checksum 12649 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.8457(3) 0.2134(3) 0.40257(18) 0.0342(14) Uani 1 1 d . . . . . C1 C 1.1011(18) -0.2000(11) 0.3883(9) 0.174(11) Uani 1 1 d D . . . . H1A H 1.110187 -0.241979 0.374877 0.261 Uiso 1 1 calc R U . . . H1B H 1.063252 -0.208181 0.408723 0.261 Uiso 1 1 calc R U . . . H1C H 1.157268 -0.182559 0.398926 0.261 Uiso 1 1 calc R U . . . O1 O 0.6018(8) 1.0803(7) 0.7666(4) 0.072(4) Uani 1 1 d . . . . . N1 N 0.6191(7) 0.6908(5) 0.5284(4) 0.048(2) Uani 1 1 d D . . . . S1 S 0.8923(4) 0.6272(3) 0.52298(19) 0.0406(15) Uani 1 1 d . . . . . S2 S 0.6306(3) 0.3827(3) 0.47539(18) 0.0380(14) Uani 1 1 d . . . . . C2 C 0.5593(13) 0.8104(9) 0.5106(7) 0.122(6) Uani 1 1 d D . . . . H21 H 0.537895 0.815644 0.536324 0.147 Uiso 1 1 calc R U . . . O2 O 0.7703(6) 1.0434(6) 0.8077(4) 0.056(3) Uani 1 1 d . . . . . N2 N 0.5621(7) 0.9948(6) 0.7002(4) 0.055(3) Uani 1 1 d . . . . . H2 H 0.567615 1.023438 0.719012 0.066 Uiso 1 1 calc R U . . . C3 C 0.9198(8) 0.9199(7) 0.7558(4) 0.053(3) Uani 1 1 d . . . . . S3 S 0.6520(4) 0.7896(3) 0.60347(19) 0.0416(15) Uani 1 1 d . . . . . O3 O 0.6557(9) -0.0341(6) 0.1941(5) 0.079(4) Uani 1 1 d . . . . . N3 N 1.0093(7) 0.7543(6) 0.6907(4) 0.045(2) Uani 1 1 d . . . . . H3A H 1.005869 0.794429 0.700572 0.054 Uiso 1 1 calc R U . . . C4 C 0.7959(10) 0.6302(8) 0.4291(6) 0.090(5) Uani 1 1 d . . . . . H4 H 0.769104 0.633598 0.453768 0.108 Uiso 1 1 calc R U . . . N4 N 0.8689(7) 0.5204(5) 0.4491(4) 0.049(3) Uani 1 1 d . . . . . N005 N 0.8330(6) 0.9362(6) 0.7521(4) 0.049(3) Uani 1 1 d . . . . . H005 H 0.814524 0.960004 0.770673 0.058 Uiso 1 1 calc R U . . . C5 C 0.670(2) 0.6493(19) 0.3891(12) 0.30(2) Uani 1 1 d . . . . . H5A H 0.635259 0.657117 0.410630 0.447 Uiso 1 1 calc R U . . . H5B H 0.631168 0.636761 0.366913 0.447 Uiso 1 1 calc R U . . . H5C H 0.701541 0.690259 0.383565 0.447 Uiso 1 1 calc R U . . . N5 N 0.8704(7) 0.3134(5) 0.4797(4) 0.039(2) Uani 1 1 d . . . . . C007 C 1.0494(7) 0.7067(6) 0.7140(4) 0.044(3) Uani 1 1 d . . . . . N6 N 0.5504(7) 0.2090(5) 0.3589(4) 0.041(2) Uani 1 1 d . . . . . C6 C 0.5300(7) 0.3306(6) 0.3688(4) 0.042(3) Uani 1 1 d . . . . . H6 H 0.511670 0.373201 0.359296 0.050 Uiso 1 1 calc R U . . . C7 C 0.5323(14) 0.3464(13) 0.6266(7) 0.151(10) Uani 1 1 d . . . . . H7A H 0.502776 0.371738 0.645495 0.227 Uiso 1 1 calc R U . . . H7B H 0.559444 0.306383 0.638445 0.227 Uiso 1 1 calc R U . . . H7C H 0.489793 0.332960 0.605977 0.227 Uiso 1 1 calc R U . . . N008 N 0.6139(6) 0.1375(5) 0.4040(3) 0.035(2) Uani 1 1 d . . . . . H008 H 0.606197 0.107690 0.385843 0.042 Uiso 1 1 calc R U . . . C8 C 0.9017(6) 0.7527(5) 0.5779(4) 0.034(2) Uani 1 1 d . . . . . H8 H 0.876905 0.756345 0.552660 0.041 Uiso 1 1 calc R U . . . C9 C 0.8528(7) 0.3350(5) 0.4431(4) 0.037(2) Uani 1 1 d . . . . . N00A N 0.4824(7) 0.2648(6) 0.3085(4) 0.044(2) Uani 1 1 d . . . . . H00A H 0.497674 0.230573 0.294980 0.053 Uiso 1 1 calc R U . . . C00B C 0.9158(6) 0.8094(5) 0.6029(4) 0.035(2) Uani 1 1 d . . . . . N00C N 0.6510(7) 0.0749(6) 0.2539(4) 0.050(3) Uani 1 1 d . . . . . H00C H 0.659740 0.041009 0.238897 0.060 Uiso 1 1 calc R U . . . C00D C 0.4234(7) 0.3090(6) 0.2902(4) 0.047(3) Uani 1 1 d . . . . . C00E C 0.6052(7) 0.6375(6) 0.4995(4) 0.041(2) Uani 1 1 d . . . . . N00H N 0.9451(7) 0.8071(5) 0.6389(4) 0.046(2) Uani 1 1 d . . . . . O00J O 0.5772(8) 0.6478(5) 0.4670(4) 0.057(3) Uani 1 1 d . . . . . N00K N 0.6998(7) 0.9610(5) 0.7229(3) 0.041(2) Uani 1 1 d . . . . . N00L N 0.9158(7) 0.0003(6) 0.3077(4) 0.053(3) Uani 1 1 d . . . . . H00L H 0.906403 -0.029413 0.289567 0.063 Uiso 1 1 calc R U . . . O00M O 0.7262(7) 0.5238(5) 0.6120(4) 0.050(3) Uani 1 1 d . . . . . C00N C 0.9729(7) 0.7479(5) 0.6530(4) 0.037(2) Uani 1 1 d . . . . . N00O N 0.8864(7) 0.8752(5) 0.5912(4) 0.047(3) Uani 1 1 d . . . . . H00O H 0.895977 0.907056 0.608034 0.056 Uiso 1 1 calc R U . . . C00Q C 0.9892(9) -0.0060(6) 0.3302(5) 0.057(3) Uani 1 1 d . . . . . C00T C 0.8877(7) 0.3658(5) 0.5079(4) 0.034(2) Uani 1 1 d . . . . . N00U N 0.7820(7) 0.0414(6) 0.2838(4) 0.050(3) Uani 1 1 d . . . . . C00V C 0.6836(7) 0.7069(5) 0.5973(4) 0.035(2) Uani 1 1 d . . . . . C00W C 0.9187(7) 0.6271(6) 0.5715(4) 0.042(2) Uani 1 1 d . . . . . C00Y C 0.8222(7) 0.2994(5) 0.4100(4) 0.038(2) Uani 1 1 d . . . . . C00Z C 0.7171(8) 0.0883(6) 0.2811(4) 0.047(3) Uani 1 1 d . . . . . N10 N 0.6752(7) 0.4819(5) 0.5510(4) 0.045(2) Uani 1 1 d . . . . . C10 C 0.6431(6) 0.5072(5) 0.5157(4) 0.032(2) Uani 1 1 d . . . . . C012 C 0.7706(8) 0.9204(6) 0.7235(4) 0.050(3) Uani 1 1 d . . . . . C12 C 0.7324(11) 0.5948(11) 0.3982(7) 0.129(8) Uani 1 1 d . . . . . H12A H 0.762934 0.581242 0.375908 0.155 Uiso 1 1 calc R U . . . H12B H 0.703822 0.555121 0.408559 0.155 Uiso 1 1 calc R U . . . C11 C 0.5865(7) 0.2032(5) 0.3940(4) 0.037(2) Uani 1 1 d . . . . . C013 C 0.5671(7) 0.3221(6) 0.4050(4) 0.036(2) Uani 1 1 d . . . . . C13 C 0.451(2) 1.1402(15) 0.6463(10) 0.225(15) Uani 1 1 d D . . . . H13A H 0.494876 1.114222 0.633416 0.270 Uiso 1 1 calc R U . . . H13B H 0.481475 1.168062 0.666330 0.270 Uiso 1 1 calc R U . . . C014 C 0.6947(6) 0.5354(6) 0.5776(4) 0.037(2) Uani 1 1 d . . . . . C14 C 0.4816(12) 0.7799(11) 0.4848(6) 0.124(7) Uani 1 1 d D . . . . H14A H 0.499574 0.773359 0.459207 0.186 Uiso 1 1 calc R U . . . H14B H 0.431827 0.810666 0.483928 0.186 Uiso 1 1 calc R U . . . H14C H 0.464814 0.736750 0.495180 0.186 Uiso 1 1 calc R U . . . C015 C 0.8496(8) 0.0524(6) 0.3104(4) 0.046(3) Uani 1 1 d . . . . . C15 C 0.8253(12) 0.7105(10) 0.4125(8) 0.145(10) Uani 1 1 d . . . . . H15A H 0.877437 0.726505 0.427446 0.218 Uiso 1 1 calc R U . . . H15B H 0.777267 0.741965 0.415016 0.218 Uiso 1 1 calc R U . . . H15C H 0.837328 0.707273 0.385857 0.218 Uiso 1 1 calc R U . . . C016 C 0.6564(6) 0.6664(6) 0.5615(4) 0.036(2) Uani 1 1 d . . . . . C16 C 1.0570(18) -0.1474(16) 0.3600(10) 0.197(14) Uani 1 1 d D . . . . H16A H 1.027384 -0.172833 0.338737 0.236 Uiso 1 1 calc R U . . . H16B H 1.010899 -0.124714 0.373153 0.236 Uiso 1 1 calc R U . . . C017 C 0.8260(8) 0.9689(6) 0.5578(5) 0.057(3) Uani 1 1 d . . . . . H01A H 0.822252 0.986209 0.531572 0.068 Uiso 1 1 calc R U . . . H01B H 0.875076 0.991931 0.572108 0.068 Uiso 1 1 calc R U . . . C17 C 0.9675(13) 0.0666(10) 0.4840(9) 0.142(10) Uani 1 1 d D . . . . H17A H 0.945842 0.021994 0.490029 0.214 Uiso 1 1 calc R U . . . H17B H 1.026160 0.072728 0.496298 0.214 Uiso 1 1 calc R U . . . H17C H 0.969306 0.070774 0.456535 0.214 Uiso 1 1 calc R U . . . C018 C 0.7355(7) 0.6835(6) 0.6266(4) 0.035(2) Uani 1 1 d . . . . . H018 H 0.758909 0.639504 0.627466 0.042 Uiso 1 1 calc R U . . . C18 C 0.394(2) 1.1848(16) 0.6172(11) 0.257(19) Uani 1 1 d D . . . . H18A H 0.427549 1.224015 0.610438 0.386 Uiso 1 1 calc R U . . . H18B H 0.341441 1.199507 0.628765 0.386 Uiso 1 1 calc R U . . . H18C H 0.377171 1.158511 0.594483 0.386 Uiso 1 1 calc R U . . . C019 C 0.8806(7) 0.4979(6) 0.4870(4) 0.038(2) Uani 1 1 d . . . . . C01A C 0.5780(8) 0.3840(6) 0.4299(4) 0.044(3) Uani 1 1 d . . . . . C01C C 0.6156(7) 0.4653(6) 0.4827(4) 0.038(2) Uani 1 1 d . . . . . C01D C 0.8552(8) 0.1034(6) 0.3355(4) 0.046(3) Uani 1 1 d . . . . . H01D H 0.901992 0.106357 0.354482 0.055 Uiso 1 1 calc R U . . . C01E C 0.7042(7) 0.8515(6) 0.6721(4) 0.042(3) Uani 1 1 d . . . . . O01F O 0.4098(6) 0.3695(5) 0.3042(4) 0.050(3) Uani 1 1 d . . . . . C01G C 0.9296(7) 0.6887(5) 0.5956(4) 0.038(2) Uani 1 1 d . . . . . C01H C 0.7519(7) 0.7301(5) 0.6556(4) 0.035(2) Uani 1 1 d . . . . . H01H H 0.788874 0.722114 0.677829 0.042 Uiso 1 1 calc R U . . . C01I C 0.5745(9) 0.1069(8) 0.2472(5) 0.072(4) Uani 1 1 d . . . . . C01J C 0.5985(7) 0.2591(5) 0.4194(4) 0.036(2) Uani 1 1 d . . . . . H01J H 0.625592 0.254326 0.444229 0.043 Uiso 1 1 calc R U . . . C01K C 0.6363(8) 0.9480(7) 0.6968(4) 0.054(3) Uani 1 1 d . . . . . C01L C 0.6666(7) 0.5942(6) 0.5572(4) 0.039(2) Uani 1 1 d . . . . . C01M C 0.7803(6) 0.3255(6) 0.3777(4) 0.034(2) Uani 1 1 d . . . . . H01M H 0.766241 0.371672 0.375245 0.041 Uiso 1 1 calc R U . . . C01N C 0.8451(8) 0.8950(6) 0.5570(4) 0.045(3) Uani 1 1 d . . . . . O01O O 0.9037(7) 0.3564(5) 0.5421(4) 0.044(2) Uani 1 1 d . . . . . C01P C 0.6507(8) 0.1131(7) 0.4379(4) 0.048(3) Uani 1 1 d . . . . . C01Q C 0.7061(8) 0.4145(6) 0.5600(4) 0.051(3) Uani 1 1 d . . . . . H01C H 0.754775 0.416949 0.580006 0.061 Uiso 1 1 calc R U . . . H01E H 0.728795 0.394260 0.537327 0.061 Uiso 1 1 calc R U . . . O01R O 0.9526(7) 0.8756(7) 0.7360(4) 0.062(3) Uani 1 1 d . . . . . O01S O 0.8257(9) 0.8606(6) 0.5310(4) 0.072(4) Uani 1 1 d . . . . . O01T O 1.0486(8) 0.6478(6) 0.7071(4) 0.063(3) Uani 1 1 d . . . . . C01U C 0.8753(7) 0.4285(6) 0.4849(4) 0.039(2) Uani 1 1 d . . . . . C01V C 0.7593(7) 0.2787(6) 0.3481(4) 0.045(3) Uani 1 1 d . . . . . H01V H 0.726170 0.289187 0.325134 0.054 Uiso 1 1 calc R U . . . C01W C 0.5986(8) 0.3880(7) 0.6118(4) 0.055(3) Uani 1 1 d . . . . . H01F H 0.648947 0.389427 0.630979 0.066 Uiso 1 1 calc R U . . . H01G H 0.575240 0.434093 0.609280 0.066 Uiso 1 1 calc R U . . . C01Y C 0.5204(7) 0.2676(5) 0.3452(4) 0.035(2) Uani 1 1 d . . . . . C01Z C 0.7190(7) 0.1452(6) 0.3061(4) 0.039(3) Uani 1 1 d . . . . . H01Z H 0.673438 0.177371 0.304748 0.047 Uiso 1 1 calc R U . . . C020 C 0.9726(8) 0.9554(7) 0.7881(5) 0.061(4) Uani 1 1 d . . . . . H02A H 0.966831 1.004249 0.783699 0.073 Uiso 1 1 calc R U . . . H02B H 0.945079 0.945365 0.811717 0.073 Uiso 1 1 calc R U . . . C021 C 0.7902(7) 0.1507(6) 0.3323(4) 0.040(3) Uani 1 1 d . . . . . C21 C 0.5918(10) 0.8766(6) 0.5002(5) 0.065(4) Uani 1 1 d D . . . . H21A H 0.589255 0.881058 0.472301 0.078 Uiso 1 1 calc R U . . . H21B H 0.653030 0.882399 0.510431 0.078 Uiso 1 1 calc R U . . . C022 C 0.6682(8) 0.0379(7) 0.4391(4) 0.054(3) Uani 1 1 d . . . . . H02C H 0.618138 0.013651 0.426310 0.065 Uiso 1 1 calc R U . . . H02D H 0.675600 0.022632 0.465740 0.065 Uiso 1 1 calc R U . . . C22 C 0.5324(17) 0.9309(11) 0.5172(12) 0.223(19) Uani 1 1 d D . . . . H22A H 0.562427 0.949638 0.540195 0.335 Uiso 1 1 calc R U . . . H22B H 0.477610 0.910110 0.523344 0.335 Uiso 1 1 calc R U . . . H22C H 0.519951 0.966723 0.498672 0.335 Uiso 1 1 calc R U . . . O024 O 0.8569(7) 0.4757(5) 0.3875(4) 0.052(3) Uani 1 1 d . . . . . C24 C 0.6303(14) 0.7580(7) 0.5144(6) 0.121(6) Uani 1 1 d D . . . . H24A H 0.651522 0.752976 0.488898 0.145 Uiso 1 1 calc R U . . . H24B H 0.678859 0.777968 0.530574 0.145 Uiso 1 1 calc R U . . . C025 C 0.8565(9) 0.4066(6) 0.4459(4) 0.052(3) Uani 1 1 d . . . . . O026 O 0.4684(7) 0.9637(6) 0.6499(4) 0.060(3) Uani 1 1 d . . . . . C027 C 1.1209(11) 0.9983(9) 0.8160(5) 0.086(5) Uani 1 1 d . . . . . H02E H 1.094374 1.007455 0.839992 0.104 Uiso 1 1 calc R U . . . H02F H 1.178985 0.978558 0.822987 0.104 Uiso 1 1 calc R U . . . O028 O 1.0103(9) 0.0260(6) 0.3579(5) 0.075(4) Uani 1 1 d . . . . . C029 C 1.0914(9) 0.7348(7) 0.7520(4) 0.065(3) Uani 1 1 d . . . . . H02G H 1.058939 0.718173 0.773040 0.077 Uiso 1 1 calc R U . . . H02H H 1.087927 0.784319 0.751700 0.077 Uiso 1 1 calc R U . . . C02A C 0.4891(8) 0.9984(6) 0.6782(4) 0.046(3) Uani 1 1 d . . . . . C02B C 0.9151(7) 0.5115(6) 0.5564(4) 0.045(3) Uani 1 1 d . . . . . H02I H 0.920645 0.464618 0.560303 0.055 Uiso 1 1 calc R U . . . C02C C 0.3801(9) 0.2835(7) 0.2542(4) 0.062(3) Uani 1 1 d . . . . . H02J H 0.369029 0.234962 0.257066 0.074 Uiso 1 1 calc R U . . . H02K H 0.420625 0.288815 0.234173 0.074 Uiso 1 1 calc R U . . . C02E C 0.8547(9) 0.4688(6) 0.4219(4) 0.051(3) Uani 1 1 d . . . . . O02F O 0.6755(8) 0.1517(6) 0.4655(4) 0.060(3) Uani 1 1 d . . . . . C02G C 0.5724(9) 0.4966(7) 0.4504(4) 0.059(4) Uani 1 1 d . . . . . H02L H 0.559332 0.543022 0.448812 0.071 Uiso 1 1 calc R U . . . C02H C 0.7943(7) 0.2147(6) 0.3573(4) 0.040(2) Uani 1 1 d . . . . . C02I C 0.6343(8) 0.5746(6) 0.5203(4) 0.047(3) Uani 1 1 d . . . . . C02J C 0.6320(9) 0.8956(7) 0.6717(5) 0.065(4) Uani 1 1 d . . . . . H02M H 0.582184 0.889126 0.654576 0.078 Uiso 1 1 calc R U . . . C02L C 0.8544(8) 0.2457(5) 0.4933(4) 0.048(3) Uani 1 1 d . . . . . H02N H 0.804813 0.226673 0.477225 0.058 Uiso 1 1 calc R U . . . H02O H 0.835731 0.249354 0.519240 0.058 Uiso 1 1 calc R U . . . C02M C 0.9672(7) 0.6863(6) 0.6309(4) 0.039(3) Uani 1 1 d . . . . . H02P H 0.989618 0.645454 0.641295 0.047 Uiso 1 1 calc R U . . . C02N C 0.7783(8) 0.8658(6) 0.6979(4) 0.059(4) Uani 1 1 d . . . . . H02Q H 0.830209 0.840112 0.698022 0.071 Uiso 1 1 calc R U . . . C02O C 0.9283(8) 0.5576(6) 0.5868(5) 0.051(3) Uani 1 1 d . . . . . H02R H 0.941156 0.546093 0.612612 0.061 Uiso 1 1 calc R U . . . C02P C 0.5506(9) 0.4492(6) 0.4200(5) 0.062(4) Uani 1 1 d . . . . . H02S H 0.521481 0.460852 0.396305 0.074 Uiso 1 1 calc R U . . . C02Q C 0.5098(9) 0.0808(9) 0.2141(5) 0.084(5) Uani 1 1 d . . . . . H02T H 0.526695 0.034407 0.208047 0.101 Uiso 1 1 calc R U . . . H02U H 0.450886 0.078778 0.223310 0.101 Uiso 1 1 calc R U . . . C02R C 0.9057(10) 0.1209(6) 0.4983(5) 0.063(4) Uani 1 1 d D . . . . H02V H 0.847614 0.115177 0.484602 0.076 Uiso 1 1 calc R U . . . H02W H 0.899122 0.112350 0.525410 0.076 Uiso 1 1 calc R U . . . C02T C 0.8933(7) 0.5388(6) 0.5198(4) 0.042(2) Uani 1 1 d . . . . . C02U C 0.2963(10) 0.3170(10) 0.2417(5) 0.080(5) Uani 1 1 d . . . . . H02Z H 0.259134 0.317671 0.263168 0.096 Uiso 1 1 calc R U . . . H010 H 0.308798 0.364188 0.235290 0.096 Uiso 1 1 calc R U . . . C02V C 0.6333(10) 0.3688(7) 0.5738(5) 0.068(4) Uani 1 1 d . . . . . H011 H 0.583750 0.366490 0.553840 0.082 Uiso 1 1 calc R U . . . C02W C 0.7070(7) 0.7901(6) 0.6478(4) 0.042(2) Uani 1 1 d . . . . . O02X O 0.5542(9) 0.1599(7) 0.2641(4) 0.071(4) Uani 1 1 d . . . . . C02Y C 0.7516(9) 0.0225(7) 0.4193(5) 0.064(4) Uani 1 1 d . . . . . H012 H 0.740892 0.030534 0.391745 0.077 Uiso 1 1 calc R U . . . H013 H 0.799412 0.052435 0.429176 0.077 Uiso 1 1 calc R U . . . C02Z C 0.8812(8) 0.5920(6) 0.4334(4) 0.053(3) Uani 1 1 d . . . . . H014 H 0.923340 0.616757 0.450755 0.063 Uiso 1 1 calc R U . . . H015 H 0.905707 0.588890 0.408514 0.063 Uiso 1 1 calc R U . . . C030 C 0.7772(14) -0.0494(9) 0.4263(7) 0.117(8) Uani 1 1 d . . . . . H03A H 0.725079 -0.078166 0.421432 0.141 Uiso 1 1 calc R U . . . H03B H 0.798358 -0.054827 0.453241 0.141 Uiso 1 1 calc R U . . . C031 C 0.9335(8) 0.1930(6) 0.4941(5) 0.059(3) Uani 1 1 d . . . . . H031 H 0.954474 0.195474 0.468169 0.071 Uiso 1 1 calc R U . . . C032 C 1.1359(13) 1.0638(9) 0.7985(6) 0.107(6) Uani 1 1 d . . . . . H03C H 1.177075 1.058418 0.779021 0.161 Uiso 1 1 calc R U . . . H03D H 1.159938 1.095152 0.817807 0.161 Uiso 1 1 calc R U . . . H03E H 1.080590 1.081272 0.786855 0.161 Uiso 1 1 calc R U . . . C033 C 0.7428(9) 0.9859(8) 0.5753(6) 0.087(5) Uani 1 1 d . . . . . H03F H 0.695837 0.957575 0.563124 0.104 Uiso 1 1 calc R U . . . H03G H 0.750112 0.972796 0.602306 0.104 Uiso 1 1 calc R U . . . C034 C 1.0142(9) 0.2167(7) 0.5215(5) 0.069(4) Uani 1 1 d . . . . . H03H H 0.997521 0.218032 0.547516 0.104 Uiso 1 1 calc R U . . . H03I H 1.032386 0.261552 0.514001 0.104 Uiso 1 1 calc R U . . . H03J H 1.062572 0.185260 0.519770 0.104 Uiso 1 1 calc R U . . . C036 C 0.7125(9) 1.0554(8) 0.5735(7) 0.098(6) Uani 1 1 d . . . . . H03K H 0.687409 1.065898 0.547654 0.117 Uiso 1 1 calc R U . . . H03L H 0.762135 1.086124 0.579774 0.117 Uiso 1 1 calc R U . . . C037 C 0.4288(9) 1.0532(7) 0.6910(5) 0.066(4) Uani 1 1 d . . . . . H03M H 0.379748 1.031669 0.702721 0.079 Uiso 1 1 calc R U . . . H03N H 0.461417 1.080336 0.710748 0.079 Uiso 1 1 calc R U . . . C038 C 1.1910(11) 0.7121(10) 0.7584(6) 0.094(5) Uani 1 1 d . . . . . H03O H 1.193280 0.663030 0.762554 0.113 Uiso 1 1 calc R U . . . H03P H 1.220348 0.721733 0.735160 0.113 Uiso 1 1 calc R U . . . C039 C 1.0568(12) -0.0545(9) 0.3131(5) 0.089(5) Uani 1 1 d . . . . . H03Q H 1.025305 -0.085487 0.294969 0.107 Uiso 1 1 calc R U . . . H03R H 1.097652 -0.027764 0.299020 0.107 Uiso 1 1 calc R U . . . C03A C 1.1087(9) -0.0954(8) 0.3438(5) 0.069(4) Uani 1 1 d . . . . . H03S H 1.159082 -0.116445 0.332759 0.083 Uiso 1 1 calc R U . . . H03T H 1.131640 -0.064779 0.364154 0.083 Uiso 1 1 calc R U . . . C03C C 0.2457(13) 0.2860(15) 0.2086(6) 0.139(9) Uani 1 1 d . . . . . H03U H 0.228234 0.322668 0.190803 0.167 Uiso 1 1 calc R U . . . H03V H 0.286532 0.257064 0.195816 0.167 Uiso 1 1 calc R U . . . C03D C 1.0632(9) 0.9407(8) 0.7946(5) 0.080(5) Uani 1 1 d . . . . . H03W H 1.086734 0.932002 0.769892 0.095 Uiso 1 1 calc R U . . . H03X H 1.069819 0.898983 0.809626 0.095 Uiso 1 1 calc R U . . . C03E C 0.3923(14) 1.0992(10) 0.6607(6) 0.113(7) Uani 1 1 d . . . . . H03$ H 0.364023 1.071950 0.639862 0.135 Uiso 1 1 calc R U . . . H135 H 0.346601 1.127109 0.670985 0.135 Uiso 1 1 calc R U . . . C03F C 1.2390(10) 0.7454(10) 0.7905(5) 0.088(5) Uani 1 1 d . . . . . H016 H 1.242346 0.794067 0.785243 0.106 Uiso 1 1 calc R U . . . H017 H 1.206988 0.739535 0.813348 0.106 Uiso 1 1 calc R U . . . C03G C 0.6795(13) 0.2898(7) 0.5803(6) 0.110(7) Uani 1 1 d . . . . . H019 H 0.635427 0.258279 0.587978 0.165 Uiso 1 1 calc R U . . . H01I H 0.727826 0.291942 0.599986 0.165 Uiso 1 1 calc R U . . . H01K H 0.701330 0.274508 0.556568 0.165 Uiso 1 1 calc R U . . . C03H C 0.6389(11) 1.0659(10) 0.6036(8) 0.126(7) Uani 1 1 d . . . . . H01L H 0.665663 1.060027 0.629390 0.189 Uiso 1 1 calc R U . . . H01N H 0.592411 1.032748 0.598656 0.189 Uiso 1 1 calc R U . . . H01O H 0.614435 1.111087 0.600809 0.189 Uiso 1 1 calc R U . . . C03J C 0.4381(12) 0.1053(9) 0.1479(6) 0.124(7) Uani 1 1 d D . . . . H01P H 0.450706 0.062018 0.135834 0.148 Uiso 1 1 calc R U . . . H01Q H 0.435543 0.140902 0.128410 0.148 Uiso 1 1 calc R U . . . C03N C 0.8513(18) -0.0743(12) 0.4004(9) 0.198(16) Uani 1 1 d . . . . . H01R H 0.905443 -0.049822 0.407343 0.296 Uiso 1 1 calc R U . . . H01S H 0.832691 -0.065826 0.373789 0.296 Uiso 1 1 calc R U . . . H01T H 0.861235 -0.122388 0.404266 0.296 Uiso 1 1 calc R U . . . C03O C 1.3235(12) 0.7199(11) 0.7975(7) 0.118(7) Uani 1 1 d . . . . . H01U H 1.339153 0.694354 0.775424 0.177 Uiso 1 1 calc R U . . . H01W H 1.325779 0.690423 0.819616 0.177 Uiso 1 1 calc R U . . . H01X H 1.364584 0.756972 0.802241 0.177 Uiso 1 1 calc R U . . . C03S C 0.5039(18) 0.1205(17) 0.1782(8) 0.201(14) Uani 1 1 d . . . . . H028 H 0.496222 0.168067 0.185117 0.241 Uiso 1 1 calc R U . . . H029 H 0.561233 0.117130 0.167498 0.241 Uiso 1 1 calc R U . . . C03T C 0.3496(15) 0.1014(14) 0.1673(9) 0.200(13) Uani 1 1 d D . . . . H030 H 0.314877 0.141568 0.160841 0.300 Uiso 1 1 calc R U . . . H032 H 0.361887 0.098849 0.194772 0.300 Uiso 1 1 calc R U . . . H033 H 0.317189 0.061536 0.158295 0.300 Uiso 1 1 calc R U . . . C03X C 0.1724(13) 0.2484(14) 0.2131(8) 0.163(11) Uani 1 1 d . . . . . H034 H 0.180800 0.222417 0.236514 0.244 Uiso 1 1 calc R U . . . H035 H 0.162003 0.217872 0.191582 0.244 Uiso 1 1 calc R U . . . H036 H 0.122168 0.278239 0.214351 0.244 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S001 0.038(3) 0.017(3) 0.048(4) -0.003(2) 0.006(2) 0.002(2) C1 0.18(2) 0.061(14) 0.29(3) 0.033(15) 0.05(2) 0.002(14) O1 0.082(8) 0.050(8) 0.081(11) -0.031(7) -0.017(7) -0.011(6) N1 0.049(6) 0.030(4) 0.062(5) -0.016(3) -0.008(4) -0.006(4) S1 0.047(3) 0.016(3) 0.059(4) -0.004(3) 0.007(3) -0.002(2) S2 0.036(3) 0.031(3) 0.048(4) -0.007(3) 0.008(2) -0.003(2) C2 0.181(12) 0.049(6) 0.132(16) 0.015(8) -0.018(9) -0.045(6) O2 0.044(5) 0.046(7) 0.075(10) -0.011(6) -0.015(6) 0.013(5) N2 0.060(4) 0.042(6) 0.061(8) -0.025(5) -0.013(4) 0.013(4) C3 0.041(3) 0.051(7) 0.069(8) -0.006(5) 0.010(4) 0.002(4) S3 0.043(3) 0.025(3) 0.057(4) -0.007(3) 0.003(3) 0.000(2) O3 0.083(8) 0.033(7) 0.121(14) -0.016(7) 0.002(8) -0.023(6) N3 0.053(5) 0.026(5) 0.055(5) -0.003(4) 0.003(4) -0.007(4) C4 0.083(6) 0.057(7) 0.128(14) -0.034(7) -0.016(6) 0.031(5) N4 0.065(6) 0.024(3) 0.057(4) -0.003(3) 0.001(4) -0.008(4) N005 0.039(3) 0.041(6) 0.066(7) -0.013(5) 0.008(4) -0.003(4) C5 0.24(3) 0.27(3) 0.36(5) -0.06(3) -0.12(3) 0.17(3) N5 0.049(5) 0.014(3) 0.055(4) -0.008(3) 0.007(4) -0.006(3) C007 0.035(5) 0.036(4) 0.062(6) 0.008(4) 0.011(4) -0.008(4) N6 0.059(6) 0.018(4) 0.046(5) -0.009(3) 0.000(4) 0.006(4) C6 0.056(6) 0.017(4) 0.052(5) -0.009(4) 0.005(4) 0.008(4) C7 0.136(14) 0.137(18) 0.19(2) 0.028(16) 0.062(16) -0.038(13) N008 0.046(5) 0.014(3) 0.044(6) -0.013(3) -0.003(4) -0.004(3) C8 0.028(5) 0.009(3) 0.063(6) 0.000(3) 0.000(4) -0.003(3) C9 0.038(5) 0.020(3) 0.053(4) -0.008(3) 0.009(4) -0.011(4) N00A 0.052(5) 0.035(5) 0.046(5) -0.007(4) 0.005(4) 0.011(4) C00B 0.018(5) 0.015(3) 0.071(5) -0.007(3) 0.001(4) -0.005(3) N00C 0.056(4) 0.035(6) 0.058(7) -0.003(5) -0.003(4) -0.006(4) C00D 0.045(5) 0.032(4) 0.063(6) 0.003(4) 0.003(4) 0.003(4) C00E 0.047(6) 0.022(4) 0.052(5) -0.006(3) -0.005(4) -0.017(4) N00H 0.048(6) 0.014(4) 0.073(5) -0.005(3) -0.007(4) -0.005(4) O00J 0.093(8) 0.018(5) 0.058(5) -0.002(4) -0.020(5) -0.023(5) N00K 0.051(4) 0.029(5) 0.045(6) 0.001(4) 0.006(4) 0.005(3) N00L 0.060(5) 0.024(5) 0.073(8) -0.008(5) -0.004(4) 0.005(4) O00M 0.054(6) 0.042(6) 0.053(5) -0.003(4) -0.004(4) -0.017(5) C00N 0.040(5) 0.017(3) 0.054(5) -0.006(3) 0.007(4) 0.000(3) N00O 0.062(6) 0.020(4) 0.057(6) -0.010(4) 0.000(5) 0.011(4) C00Q 0.063(5) 0.019(6) 0.086(8) -0.005(5) -0.011(5) 0.005(4) C00T 0.035(5) 0.015(3) 0.054(4) -0.008(3) 0.009(4) -0.009(3) N00U 0.054(4) 0.035(5) 0.059(7) -0.011(5) 0.002(4) 0.003(4) C00V 0.033(5) 0.021(3) 0.050(5) -0.007(3) 0.004(4) -0.007(3) C00W 0.051(6) 0.018(3) 0.058(4) -0.010(3) 0.008(4) 0.001(4) C00Y 0.046(6) 0.015(3) 0.052(5) -0.006(3) 0.002(4) -0.001(3) C00Z 0.052(4) 0.034(5) 0.054(6) -0.013(4) 0.002(4) 0.001(4) N10 0.056(6) 0.030(3) 0.049(4) -0.006(3) 0.004(4) -0.010(3) C10 0.025(5) 0.026(3) 0.047(4) -0.006(3) 0.011(4) -0.013(3) C012 0.048(4) 0.024(5) 0.077(7) -0.012(4) -0.002(4) 0.001(4) C12 0.083(10) 0.122(14) 0.174(18) -0.057(13) -0.044(11) 0.031(8) C11 0.049(6) 0.017(3) 0.044(5) -0.010(3) 0.002(4) 0.001(3) C013 0.038(5) 0.023(3) 0.050(5) -0.006(3) 0.010(4) -0.006(3) C13 0.224(18) 0.107(16) 0.37(4) 0.071(18) 0.17(2) 0.095(14) C014 0.029(5) 0.034(4) 0.049(4) -0.008(3) 0.005(4) -0.010(3) C14 0.165(14) 0.103(15) 0.106(15) -0.026(12) 0.022(11) -0.056(11) C015 0.055(4) 0.022(4) 0.060(7) -0.001(4) 0.000(4) 0.002(4) C15 0.093(11) 0.092(9) 0.23(3) 0.039(14) -0.098(14) 0.007(9) C016 0.018(5) 0.033(3) 0.056(5) -0.015(3) 0.005(4) -0.008(3) C16 0.151(15) 0.144(17) 0.31(3) 0.087(19) 0.092(18) 0.033(12) C017 0.059(6) 0.031(5) 0.080(10) 0.004(5) 0.004(6) 0.006(4) C17 0.106(13) 0.063(10) 0.27(3) -0.031(14) 0.072(16) 0.015(9) C018 0.034(5) 0.023(4) 0.050(5) -0.004(3) 0.005(4) -0.007(4) C18 0.20(2) 0.14(3) 0.45(4) 0.14(3) 0.15(3) 0.05(2) C019 0.039(6) 0.019(3) 0.055(4) -0.006(3) 0.002(4) -0.003(3) C01A 0.059(6) 0.021(3) 0.050(4) -0.005(3) 0.000(4) 0.000(4) C01C 0.037(5) 0.030(3) 0.047(5) -0.008(3) 0.005(4) -0.005(3) C01D 0.042(5) 0.028(4) 0.067(7) -0.007(4) -0.006(5) 0.007(4) C01E 0.041(4) 0.029(4) 0.056(6) -0.005(4) 0.008(4) -0.006(3) O01F 0.048(5) 0.035(4) 0.069(8) -0.001(4) 0.003(5) 0.003(4) C01G 0.052(6) 0.010(3) 0.051(5) -0.003(3) 0.003(4) 0.005(3) C01H 0.034(5) 0.025(4) 0.048(6) -0.004(3) 0.007(4) -0.010(3) C01I 0.066(5) 0.064(7) 0.082(9) -0.022(6) -0.016(5) 0.010(5) C01J 0.045(6) 0.020(3) 0.043(6) -0.011(3) 0.007(5) -0.005(3) C01K 0.058(4) 0.042(6) 0.060(7) -0.009(5) -0.006(4) 0.013(4) C01L 0.038(5) 0.034(3) 0.046(5) -0.011(3) 0.009(4) -0.003(3) C01M 0.035(5) 0.017(4) 0.052(5) -0.002(3) 0.006(4) -0.004(4) C01N 0.047(6) 0.029(4) 0.059(6) -0.001(3) 0.002(4) -0.001(4) O01O 0.063(6) 0.015(5) 0.055(4) -0.007(3) 0.005(4) -0.002(4) C01P 0.052(6) 0.039(4) 0.052(6) 0.000(3) -0.005(4) -0.003(4) C01Q 0.061(6) 0.028(4) 0.063(9) -0.006(4) 0.008(6) -0.010(4) O01R 0.050(6) 0.061(7) 0.073(8) -0.014(6) 0.006(5) 0.008(5) O01S 0.095(8) 0.041(6) 0.076(7) -0.014(5) -0.026(6) 0.020(6) O01T 0.066(7) 0.037(4) 0.081(10) 0.004(4) -0.028(6) 0.000(4) C01U 0.050(6) 0.019(3) 0.049(5) -0.007(3) 0.014(4) -0.003(3) C01V 0.051(6) 0.022(4) 0.059(6) -0.007(3) -0.010(5) 0.005(4) C01W 0.064(7) 0.047(8) 0.055(7) -0.005(6) 0.003(6) 0.010(5) C01Y 0.042(5) 0.017(3) 0.045(5) -0.007(3) 0.008(4) 0.002(3) C01Z 0.037(4) 0.031(5) 0.050(6) -0.009(4) 0.002(4) 0.001(4) C020 0.061(5) 0.046(8) 0.074(8) -0.007(6) 0.004(5) -0.001(5) C021 0.039(4) 0.023(4) 0.058(6) -0.006(4) -0.003(4) 0.003(3) C21 0.087(9) 0.034(5) 0.072(11) 0.001(6) 0.001(8) -0.005(5) C022 0.063(6) 0.039(5) 0.059(9) 0.000(5) -0.003(6) -0.001(4) C22 0.160(19) 0.078(12) 0.45(5) -0.09(2) 0.16(3) -0.028(12) O024 0.065(6) 0.038(6) 0.052(4) 0.000(4) 0.005(5) -0.003(5) C24 0.216(14) 0.039(5) 0.102(14) -0.001(7) -0.016(11) -0.031(6) C025 0.089(8) 0.019(3) 0.048(5) -0.005(3) 0.011(5) -0.011(4) O026 0.050(6) 0.053(7) 0.073(7) -0.025(5) -0.014(5) 0.009(5) C027 0.089(9) 0.097(9) 0.075(12) -0.020(7) 0.022(8) -0.023(7) O028 0.094(8) 0.030(6) 0.096(8) -0.015(5) -0.026(6) 0.016(6) C029 0.096(7) 0.021(6) 0.073(7) 0.011(5) -0.020(5) 0.010(5) C02A 0.053(5) 0.026(5) 0.057(7) -0.006(4) -0.007(4) 0.003(4) C02B 0.056(7) 0.018(4) 0.061(5) -0.001(3) -0.005(5) -0.005(5) C02C 0.075(6) 0.040(7) 0.069(7) 0.004(5) -0.006(5) -0.015(5) C02E 0.078(8) 0.023(4) 0.052(4) -0.001(3) 0.005(5) -0.012(4) O02F 0.072(7) 0.046(6) 0.059(7) -0.006(5) -0.014(5) 0.001(5) C02G 0.088(8) 0.025(5) 0.060(6) -0.010(4) -0.017(5) 0.000(5) C02H 0.046(5) 0.022(4) 0.053(4) -0.004(3) 0.000(4) 0.004(4) C02I 0.070(7) 0.027(3) 0.045(5) -0.006(3) 0.002(4) -0.004(4) C02J 0.056(5) 0.056(6) 0.081(9) -0.026(6) -0.009(6) 0.015(5) C02L 0.051(5) 0.016(3) 0.076(9) 0.000(4) 0.000(5) -0.007(3) C02M 0.053(6) 0.015(4) 0.050(5) -0.002(3) 0.003(4) 0.001(4) C02N 0.053(5) 0.033(6) 0.088(7) -0.022(5) -0.012(5) 0.010(5) C02O 0.062(7) 0.021(4) 0.067(6) -0.005(3) -0.010(6) -0.003(4) C02P 0.097(9) 0.021(4) 0.062(7) -0.008(4) -0.024(7) 0.004(4) C02Q 0.055(7) 0.102(12) 0.091(9) -0.036(8) -0.017(7) 0.016(7) C02R 0.089(8) 0.025(4) 0.079(12) 0.008(6) 0.022(8) 0.006(4) C02T 0.051(6) 0.016(3) 0.058(4) -0.005(3) -0.004(4) -0.001(4) C02U 0.075(7) 0.119(12) 0.045(9) 0.020(8) -0.002(5) 0.002(6) C02V 0.093(7) 0.044(6) 0.070(8) -0.029(5) 0.025(6) -0.039(5) C02W 0.045(5) 0.027(4) 0.055(5) -0.003(3) 0.005(4) -0.005(3) O02X 0.081(8) 0.062(7) 0.066(9) -0.011(6) -0.017(7) 0.021(6) C02Y 0.078(7) 0.037(6) 0.078(11) 0.005(6) 0.013(7) 0.005(5) C02Z 0.056(5) 0.025(4) 0.076(10) 0.005(5) 0.002(6) -0.002(4) C030 0.150(15) 0.050(7) 0.163(19) 0.036(9) 0.082(14) 0.037(8) C031 0.068(5) 0.026(4) 0.085(10) 0.010(5) 0.013(5) 0.007(3) C032 0.123(14) 0.092(10) 0.118(16) -0.018(9) 0.077(12) -0.007(9) C033 0.061(6) 0.050(7) 0.151(15) -0.028(8) 0.026(8) -0.008(5) C034 0.070(7) 0.027(7) 0.110(11) 0.010(7) 0.000(7) 0.011(5) C036 0.042(7) 0.049(7) 0.203(17) -0.032(8) 0.018(8) -0.012(5) C037 0.058(6) 0.034(6) 0.104(11) -0.017(6) 0.003(6) 0.005(5) C038 0.094(7) 0.091(12) 0.092(12) 0.012(9) -0.030(6) 0.015(7) C039 0.111(9) 0.068(9) 0.086(10) -0.017(7) -0.013(7) 0.048(8) C03A 0.068(8) 0.070(9) 0.068(10) -0.015(7) 0.008(7) 0.039(6) C03C 0.101(11) 0.26(2) 0.056(11) -0.018(12) 0.011(7) -0.056(13) C03D 0.064(5) 0.075(9) 0.100(13) -0.017(8) 0.001(6) 0.006(5) C03E 0.145(14) 0.078(12) 0.119(13) 0.008(9) 0.039(10) 0.077(10) C03F 0.089(8) 0.098(12) 0.076(11) 0.020(8) -0.006(7) -0.017(7) C03G 0.158(14) 0.032(6) 0.156(18) -0.018(8) 0.110(13) -0.031(7) C03H 0.065(9) 0.075(13) 0.24(2) -0.012(13) 0.050(11) 0.006(9) C03J 0.165(14) 0.049(10) 0.142(15) 0.005(11) -0.083(12) -0.020(11) C03N 0.24(3) 0.095(17) 0.28(3) 0.111(19) 0.19(2) 0.104(18) C03O 0.098(8) 0.102(15) 0.15(2) -0.021(14) -0.027(9) -0.004(9) C03S 0.20(2) 0.25(3) 0.139(13) 0.048(15) -0.094(13) -0.11(2) C03T 0.185(16) 0.12(2) 0.28(3) -0.03(2) -0.029(19) -0.071(16) C03X 0.091(11) 0.19(2) 0.21(3) -0.062(19) 0.054(14) -0.027(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C02H S001 C00Y 92.4(6) . . ? C016 N1 C24 125.3(12) . . ? C016 N1 C00E 111.7(10) . . ? C24 N1 C00E 116.2(13) . . ? C00W S1 C02T 93.4(7) . . ? C01C S2 C01A 94.0(7) . . ? C21 C2 C24 112.6(16) . . ? C21 C2 C14 117.4(16) . . ? C24 C2 C14 107.2(16) . . ? C02A N2 C01K 127.6(12) . . ? O01R C3 N005 122.9(13) . . ? O01R C3 C020 122.2(11) . . ? N005 C3 C020 114.8(11) . . ? C02W S3 C00V 89.9(6) . . ? C007 N3 C00N 129.2(11) . . ? C02Z C4 C12 109.2(13) . . ? C02Z C4 C15 104.2(13) . . ? C12 C4 C15 109.5(17) . . ? C019 N4 C02E 114.8(11) . . ? C019 N4 C02Z 128.5(11) . . ? C02E N4 C02Z 116.2(12) . . ? C3 N005 C012 129.3(12) . . ? C9 N5 C02L 125.1(11) . . ? C9 N5 C00T 115.8(10) . . ? C02L N5 C00T 117.6(12) . . ? O01T C007 N3 124.0(14) . . ? O01T C007 C029 121.8(13) . . ? N3 C007 C029 114.1(11) . . ? C11 N6 C01Y 121.7(11) . . ? C013 C6 C01Y 115.5(11) . . ? C01P N008 C11 129.9(11) . . ? C00B C8 C01G 113.2(12) . . ? N5 C9 C00Y 130.7(10) . . ? N5 C9 C025 104.2(11) . . ? C00Y C9 C025 124.3(12) . . ? C01Y N00A C00D 128.6(11) . . ? N00H C00B N00O 112.7(11) . . ? N00H C00B C8 126.2(11) . . ? N00O C00B C8 120.5(12) . . ? C01I N00C C00Z 128.5(13) . . ? O01F C00D N00A 121.3(13) . . ? O01F C00D C02C 124.0(12) . . ? N00A C00D C02C 114.7(11) . . ? O00J C00E N1 123.7(12) . . ? O00J C00E C02I 132.5(12) . . ? N1 C00E C02I 103.8(11) . . ? C00B N00H C00N 117.7(11) . . ? C01K N00K C012 116.3(12) . . ? C00Q N00L C015 125.9(12) . . ? N00H C00N N3 111.4(11) . . ? N00H C00N C02M 122.6(13) . . ? N3 C00N C02M 126.0(11) . . ? C01N N00O C00B 128.9(12) . . ? O028 C00Q N00L 127.1(14) . . ? O028 C00Q C039 120.0(14) . . ? N00L C00Q C039 112.3(13) . . ? O01O C00T N5 125.3(11) . . ? O01O C00T C01U 132.1(11) . . ? N5 C00T C01U 102.6(11) . . ? C015 N00U C00Z 116.8(11) . . ? C018 C00V C016 124.3(11) . . ? C018 C00V S3 112.8(9) . . ? C016 C00V S3 122.9(9) . . ? C02O C00W C01G 123.4(12) . . ? C02O C00W S1 111.7(9) . . ? C01G C00W S1 124.9(10) . . ? C01M C00Y C9 127.2(11) . . ? C01M C00Y S001 109.2(9) . . ? C9 C00Y S001 123.2(10) . . ? N00U C00Z N00C 114.4(12) . . ? N00U C00Z C01Z 121.2(12) . . ? N00C C00Z C01Z 124.3(11) . . ? C10 N10 C014 111.0(10) . . ? C10 N10 C01Q 128.0(11) . . ? C014 N10 C01Q 119.6(12) . . ? C02I C10 N10 106.2(11) . . ? C02I C10 C01C 129.1(12) . . ? N10 C10 C01C 124.4(11) . . ? N00K C012 N005 112.7(11) . . ? N00K C012 C02N 123.6(12) . . ? N005 C012 C02N 123.6(11) . . ? C5 C12 C4 100(2) . . ? N6 C11 N008 114.2(10) . . ? N6 C11 C01J 123.0(11) . . ? N008 C11 C01J 122.8(12) . . ? C6 C013 C01J 123.1(11) . . ? C6 C013 C01A 117.5(11) . . ? C01J C013 C01A 119.3(12) . . ? C03E C13 C18 103(2) . . ? O00M C014 C01L 134.3(12) . . ? O00M C014 N10 121.7(12) . . ? C01L C014 N10 103.9(11) . . ? C01D C015 N00U 125.6(11) . . ? C01D C015 N00L 124.8(12) . . ? N00U C015 N00L 109.6(11) . . ? N1 C016 C01L 107.8(10) . . ? N1 C016 C00V 126.6(11) . . ? C01L C016 C00V 125.6(11) . . ? C03A C16 C1 121(2) . . ? C01N C017 C033 113.8(12) . . ? C00V C018 C01H 113.6(11) . . ? C01U C019 N4 105.2(11) . . ? C01U C019 C02T 128.3(12) . . ? N4 C019 C02T 126.5(11) . . ? C02P C01A C013 126.1(13) . . ? C02P C01A S2 110.7(10) . . ? C013 C01A S2 123.1(9) . . ? C02G C01C C10 118.6(11) . . ? C02G C01C S2 111.3(10) . . ? C10 C01C S2 130.0(10) . . ? C015 C01D C021 117.2(12) . . ? C02J C01E C02N 117.8(12) . . ? C02J C01E C02W 124.1(12) . . ? C02N C01E C02W 118.1(11) . . ? C02M C01G C8 121.3(11) . . ? C02M C01G C00W 121.7(11) . . ? C8 C01G C00W 116.9(12) . . ? C02W C01H C018 111.6(12) . . ? O02X C01I N00C 124.0(14) . . ? O02X C01I C02Q 117.8(13) . . ? N00C C01I C02Q 118.1(13) . . ? C013 C01J C11 115.9(12) . . ? N00K C01K C02J 126.9(12) . . ? N00K C01K N2 110.5(12) . . ? C02J C01K N2 122.3(12) . . ? C02I C01L C014 108.0(11) . . ? C02I C01L C016 109.6(11) . . ? C014 C01L C016 142.3(12) . . ? C00Y C01M C01V 115.6(11) . . ? O01S C01N N00O 126.4(13) . . ? O01S C01N C017 123.5(14) . . ? N00O C01N C017 110.0(12) . . ? O02F C01P N008 122.2(12) . . ? O02F C01P C022 121.9(13) . . ? N008 C01P C022 115.7(12) . . ? N10 C01Q C02V 112.4(11) . . ? C019 C01U C025 110.9(11) . . ? C019 C01U C00T 143.1(12) . . ? C025 C01U C00T 105.9(10) . . ? C02H C01V C01M 111.3(12) . . ? C7 C01W C02V 118.8(15) . . ? N6 C01Y N00A 114.6(10) . . ? N6 C01Y C6 120.6(12) . . ? N00A C01Y C6 124.8(11) . . ? C021 C01Z C00Z 116.9(11) . . ? C03D C020 C3 118.8(12) . . ? C01D C021 C01Z 122.2(12) . . ? C01D C021 C02H 121.5(11) . . ? C01Z C021 C02H 116.3(10) . . ? C2 C21 C22 107.5(17) . . ? C01P C022 C02Y 109.5(11) . . ? N1 C24 C2 124.5(17) . . ? C9 C025 C01U 111.6(12) . . ? C9 C025 C02E 141.7(13) . . ? C01U C025 C02E 106.5(11) . . ? C032 C027 C03D 122.2(17) . . ? C007 C029 C038 110.5(12) . . ? O026 C02A N2 126.9(12) . . ? O026 C02A C037 121.2(12) . . ? N2 C02A C037 111.9(12) . . ? C02O C02B C02T 117.1(12) . . ? C00D C02C C02U 115.0(13) . . ? O024 C02E N4 125.4(12) . . ? O024 C02E C025 130.8(13) . . ? N4 C02E C025 102.6(12) . . ? C01C C02G C02P 112.2(12) . . ? C01V C02H C021 127.9(12) . . ? C01V C02H S001 111.3(9) . . ? C021 C02H S001 120.8(9) . . ? C10 C02I C01L 110.6(12) . . ? C10 C02I C00E 142.4(13) . . ? C01L C02I C00E 106.9(11) . . ? C01K C02J C01E 118.1(13) . . ? N5 C02L C031 117.5(10) . . ? C01G C02M C00N 118.5(11) . . ? C012 C02N C01E 117.1(11) . . ? C02B C02O C00W 108.7(13) . . ? C01A C02P C02G 111.7(13) . . ? C03S C02Q C01I 116.9(17) . . ? C031 C02R C17 116.5(13) . . ? C02B C02T C019 122.3(11) . . ? C02B C02T S1 109.1(9) . . ? C019 C02T S1 128.5(10) . . ? C03C C02U C02C 115.7(17) . . ? C01W C02V C01Q 116.1(11) . . ? C01W C02V C03G 106.1(13) . . ? C01Q C02V C03G 106.0(11) . . ? C01H C02W C01E 128.5(12) . . ? C01H C02W S3 111.9(10) . . ? C01E C02W S3 119.6(9) . . ? C030 C02Y C022 109.3(12) . . ? C4 C02Z N4 111.7(12) . . ? C02Y C030 C03N 112.9(15) . . ? C02R C031 C034 115.9(12) . . ? C02R C031 C02L 113.8(10) . . ? C034 C031 C02L 111.8(11) . . ? C036 C033 C017 118.3(14) . . ? C033 C036 C03H 109.2(16) . . ? C03E C037 C02A 115.5(14) . . ? C03F C038 C029 113.6(15) . . ? C03A C039 C00Q 112.0(14) . . ? C16 C03A C039 113.0(16) . . ? C03X C03C C02U 121(2) . . ? C020 C03D C027 115.2(14) . . ? C13 C03E C037 115(2) . . ? C03O C03F C038 112.0(18) . . ? C03S C03J C03T 105(2) . . ? C03J C03S C02Q 121(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S001 C02H 1.699(14) . ? S001 C00Y 1.742(12) . ? C1 C16 1.535(10) . ? N1 C016 1.329(17) . ? N1 C24 1.416(15) . ? N1 C00E 1.451(17) . ? S1 C00W 1.701(15) . ? S1 C02T 1.731(12) . ? S2 C01C 1.655(13) . ? S2 C01A 1.710(14) . ? C2 C21 1.44(2) . ? C2 C24 1.48(2) . ? C2 C14 1.538(10) . ? N2 C02A 1.291(16) . ? N2 C01K 1.459(17) . ? C3 O01R 1.236(17) . ? C3 N005 1.345(16) . ? C3 C020 1.494(19) . ? S3 C02W 1.692(14) . ? S3 C00V 1.705(12) . ? N3 C007 1.346(16) . ? N3 C00N 1.385(16) . ? C4 C02Z 1.485(18) . ? C4 C12 1.54(2) . ? C4 C15 1.74(3) . ? N4 C019 1.388(17) . ? N4 C02E 1.388(17) . ? N4 C02Z 1.518(16) . ? N005 C012 1.349(17) . ? C5 C12 1.44(3) . ? N5 C9 1.346(16) . ? N5 C02L 1.432(15) . ? N5 C00T 1.429(16) . ? C007 O01T 1.174(16) . ? C007 C029 1.521(19) . ? N6 C11 1.299(16) . ? N6 C01Y 1.310(15) . ? C6 C013 1.346(17) . ? C6 C01Y 1.481(16) . ? C7 C01W 1.42(2) . ? N008 C01P 1.347(17) . ? N008 C11 1.386(15) . ? C8 C00B 1.413(16) . ? C8 C01G 1.442(16) . ? C9 C00Y 1.391(17) . ? C9 C025 1.405(16) . ? N00A C01Y 1.357(16) . ? N00A C00D 1.360(16) . ? C00B N00H 1.292(16) . ? C00B N00O 1.411(15) . ? N00C C01I 1.316(18) . ? N00C C00Z 1.345(17) . ? C00D O01F 1.302(16) . ? C00D C02C 1.452(18) . ? C00E O00J 1.192(16) . ? C00E C02I 1.475(18) . ? N00H C00N 1.312(15) . ? N00K C01K 1.292(17) . ? N00K C012 1.329(16) . ? N00L C00Q 1.311(17) . ? N00L C015 1.435(16) . ? O00M C014 1.271(16) . ? C00N C02M 1.427(16) . ? N00O C01N 1.352(17) . ? C00Q O028 1.171(18) . ? C00Q C039 1.55(2) . ? C00T O01O 1.209(15) . ? C00T C01U 1.468(17) . ? N00U C015 1.337(17) . ? N00U C00Z 1.339(16) . ? C00V C018 1.315(16) . ? C00V C016 1.504(16) . ? C00W C02O 1.463(17) . ? C00W C01G 1.470(16) . ? C00Y C01M 1.345(16) . ? C00Z C01Z 1.411(17) . ? N10 C10 1.374(16) . ? N10 C014 1.411(16) . ? N10 C01Q 1.426(16) . ? C10 C02I 1.335(16) . ? C10 C01C 1.441(16) . ? C012 C02N 1.400(18) . ? C11 C01J 1.406(16) . ? C013 C01J 1.398(16) . ? C013 C01A 1.489(17) . ? C13 C03E 1.32(3) . ? C13 C18 1.544(10) . ? C014 C01L 1.398(17) . ? C015 C01D 1.321(17) . ? C016 C01L 1.428(16) . ? C16 C03A 1.43(3) . ? C017 C01N 1.473(17) . ? C017 C033 1.478(19) . ? C17 C02R 1.523(15) . ? C018 C01H 1.366(16) . ? C019 C01U 1.361(15) . ? C019 C02T 1.393(17) . ? C01A C02P 1.375(17) . ? C01C C02G 1.395(18) . ? C01D C021 1.347(16) . ? C01E C02J 1.389(17) . ? C01E C02N 1.404(17) . ? C01E C02W 1.469(17) . ? C01G C02M 1.309(16) . ? C01H C02W 1.370(16) . ? C01I O02X 1.242(18) . ? C01I C02Q 1.54(2) . ? C01K C02J 1.343(19) . ? C01L C02I 1.391(17) . ? C01M C01V 1.393(17) . ? C01N O01S 1.147(17) . ? C01P O02F 1.256(17) . ? C01P C022 1.493(18) . ? C01Q C02V 1.523(17) . ? C01U C025 1.430(18) . ? C01V C02H 1.386(16) . ? C01W C02V 1.506(18) . ? C01Z C021 1.355(16) . ? C020 C03D 1.397(18) . ? C021 C02H 1.521(17) . ? C21 C22 1.538(16) . ? C022 C02Y 1.514(19) . ? O024 C02E 1.207(16) . ? C025 C02E 1.474(18) . ? O026 C02A 1.214(17) . ? C027 C032 1.44(2) . ? C027 C03D 1.57(2) . ? C029 C038 1.57(2) . ? C02A C037 1.497(17) . ? C02B C02O 1.391(18) . ? C02B C02T 1.393(18) . ? C02C C02U 1.460(19) . ? C02G C02P 1.424(18) . ? C02L C031 1.575(16) . ? C02Q C03S 1.47(3) . ? C02R C031 1.482(18) . ? C02U C03C 1.46(2) . ? C02V C03G 1.70(2) . ? C02Y C030 1.47(2) . ? C030 C03N 1.57(3) . ? C031 C034 1.555(19) . ? C033 C036 1.43(2) . ? C036 C03H 1.60(3) . ? C037 C03E 1.46(2) . ? C038 C03F 1.44(2) . ? C039 C03A 1.50(2) . ? C03C C03X 1.35(3) . ? C03F C03O 1.37(2) . ? C03J C03S 1.42(3) . ? C03J C03T 1.545(10) . ?