#------------------------------------------------------------------------------ #$Date: 2015-09-26 10:42:15 +0300 (Sat, 26 Sep 2015) $ #$Revision: 158423 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/23/7222302.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_7222302 loop_ _publ_author_name 'Kwit, Marcin' 'Rychlewska, Urszula' 'Prusinowska, Natalia' 'Bendzi\'nska-Berus, Wioletta' 'War\.zajtis, Beata' 'Gajewy, Jadwiga' 'Szymkowiak, Joanna' 'Jelecki, Maciej' _publ_section_title ; Double helicity induction in chiral bis(triphenylacetamides) ; _journal_name_full 'RSC Adv.' _journal_paper_doi 10.1039/C5RA15554A _journal_year 2015 _chemical_absolute_configuration rm _chemical_formula_moiety 'C45 H40 N2 O2' _chemical_formula_sum 'C45 H40 N2 O2' _chemical_formula_weight 640.79 _chemical_name_systematic ; ? ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2015-07-23 deposited with the CCDC. 2015-09-25 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 115.792(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.3781(2) _cell_length_b 49.2719(9) _cell_length_c 9.1582(2) _cell_measurement_reflns_used 13942 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 76.4413 _cell_measurement_theta_min 2.6880 _cell_volume 3403.93(14) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies (2013) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies (2013) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies (2013) ; _computing_molecular_graphics ; Mercury (Bruno, et al. 2002) ; _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 2008)' _diffrn_ambient_temperature 130(2) _diffrn_detector_area_resol_mean 10.5357 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 58 _diffrn_reflns_limit_k_min -58 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 27330 _diffrn_reflns_theta_full 66.59 _diffrn_reflns_theta_max 66.59 _diffrn_reflns_theta_min 5.36 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.591 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91056 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro (Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1360 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.172 _refine_diff_density_min -0.211 _refine_diff_density_rms 0.041 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.2(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 883 _refine_ls_number_reflns 11975 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0495 _refine_ls_R_factor_gt 0.0472 _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^)+(0.0492P)^2^+1.4657P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1120 _refine_ls_wR_factor_ref 0.1131 _reflns_number_gt 11561 _reflns_number_total 11975 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL cpen2tr in P2(1) CELL 1.54178 8.3781 49.2719 9.1582 90.000 115.792 90.000 ZERR 4.00 0.0002 0.0009 0.0002 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 180 160 8 8 MERG 2 SHEL 10.0 0.84 FMAP 2 PLAN 10 ACTA BOND $H CONF L.S. 5 TEMP -143.00 WGHT 0.049200 1.465700 FVAR 4.93576 C3A 1 -0.140468 0.504842 0.801705 11.00000 0.02397 0.02644 = 0.01406 -0.00259 0.00598 0.00056 AFIX 13 H3A 2 -0.024667 0.505041 0.900936 11.00000 -1.20000 AFIX 0 C4A 1 -0.287006 0.493792 0.842926 11.00000 0.03446 0.03260 = 0.03032 -0.00051 0.01969 -0.00174 AFIX 23 H4A1 2 -0.304682 0.474110 0.819739 11.00000 -1.20000 H4A2 2 -0.257560 0.496870 0.958681 11.00000 -1.20000 AFIX 0 C5A 1 -0.451074 0.509675 0.734201 11.00000 0.02637 0.03850 = 0.03208 -0.00736 0.01418 -0.00463 AFIX 23 H5A1 2 -0.543458 0.508712 0.774033 11.00000 -1.20000 H5A2 2 -0.500820 0.502986 0.621065 11.00000 -1.20000 AFIX 0 C6A 1 -0.378726 0.538360 0.747339 11.00000 0.02709 0.03310 = 0.03777 -0.00372 0.01213 0.00132 AFIX 23 H6A1 2 -0.362999 0.546980 0.850383 11.00000 -1.20000 H6A2 2 -0.459240 0.549720 0.655690 11.00000 -1.20000 AFIX 0 C7A 1 -0.200032 0.534552 0.741925 11.00000 0.02629 0.02395 = 0.02323 -0.00443 0.00909 -0.00183 AFIX 13 H7A 2 -0.219151 0.536000 0.626546 11.00000 -1.20000 AFIX 0 N1A 3 -0.124765 0.488935 0.673329 11.00000 0.01834 0.03132 = 0.01790 -0.00327 0.00691 0.00114 AFIX 43 H1A 2 -0.217642 0.487913 0.578478 11.00000 -1.20000 AFIX 0 C1A 1 0.024164 0.475795 0.692690 11.00000 0.02028 0.02115 = 0.01994 0.00062 0.00925 -0.00207 O1A 4 0.157756 0.475752 0.821146 11.00000 0.02426 0.03870 = 0.02064 -0.00399 0.00534 0.00377 C10A 1 0.018319 0.462431 0.534946 11.00000 0.02048 0.02078 = 0.01946 0.00012 0.01014 0.00149 C11A 1 0.092291 0.483875 0.456469 11.00000 0.01531 0.03066 = 0.01478 0.00170 0.00492 -0.00072 C12A 1 0.083008 0.511491 0.479822 11.00000 0.02021 0.03051 = 0.02215 0.00094 0.01001 0.00164 AFIX 43 H12A 2 0.036348 0.517645 0.551733 11.00000 -1.20000 AFIX 0 C13A 1 0.140538 0.530471 0.400264 11.00000 0.03340 0.02609 = 0.03261 0.00318 0.01655 0.00112 AFIX 43 H13A 2 0.131251 0.549319 0.417046 11.00000 -1.20000 AFIX 0 C14A 1 0.210996 0.521883 0.297108 11.00000 0.03948 0.03465 = 0.03355 0.01032 0.02176 0.00118 AFIX 43 H14A 2 0.252037 0.534744 0.243948 11.00000 -1.20000 AFIX 0 C15A 1 0.221350 0.494377 0.271769 11.00000 0.03620 0.03935 = 0.03178 0.00379 0.02238 0.00303 AFIX 43 H15A 2 0.267382 0.488345 0.199156 11.00000 -1.20000 AFIX 0 C16A 1 0.164773 0.475573 0.351987 11.00000 0.02915 0.02675 = 0.02396 -0.00051 0.01336 0.00048 AFIX 43 H16A 2 0.175440 0.456745 0.335677 11.00000 -1.20000 AFIX 0 C21A 1 -0.173780 0.454758 0.418203 11.00000 0.02466 0.01888 = 0.02205 -0.00230 0.01029 0.00235 C22A 1 -0.276255 0.439622 0.475648 11.00000 0.02711 0.02567 = 0.02096 -0.00326 0.00980 -0.00265 AFIX 43 H22A 2 -0.226281 0.434340 0.586415 11.00000 -1.20000 AFIX 0 C23A 1 -0.448361 0.432219 0.374661 11.00000 0.02620 0.02972 = 0.03520 -0.00630 0.01392 -0.00431 AFIX 43 H23A 2 -0.516540 0.422295 0.416487 11.00000 -1.20000 AFIX 0 C24A 1 -0.521772 0.439363 0.210992 11.00000 0.02324 0.02866 = 0.03398 -0.00990 0.00127 -0.00148 AFIX 43 H24A 2 -0.640277 0.434402 0.141016 11.00000 -1.20000 AFIX 0 C25A 1 -0.421894 0.453596 0.151606 11.00000 0.03101 0.02803 = 0.02200 -0.00292 0.00211 0.00470 AFIX 43 H25A 2 -0.470314 0.457931 0.039459 11.00000 -1.20000 AFIX 0 C26A 1 -0.249468 0.461762 0.254868 11.00000 0.02722 0.02361 = 0.02030 -0.00125 0.00649 0.00229 AFIX 43 H26A 2 -0.183364 0.472197 0.213038 11.00000 -1.20000 AFIX 0 C31A 1 0.139178 0.437122 0.579038 11.00000 0.02564 0.02294 = 0.01778 0.00267 0.01261 0.00413 C32A 1 0.318563 0.439751 0.684404 11.00000 0.02345 0.03297 = 0.02305 0.00131 0.00752 0.00423 AFIX 43 H32A 2 0.363604 0.456977 0.730525 11.00000 -1.20000 AFIX 0 C33A 1 0.433086 0.417563 0.723340 11.00000 0.02714 0.04483 = 0.02333 0.00594 0.00843 0.01205 AFIX 43 H33A 2 0.554340 0.419691 0.797182 11.00000 -1.20000 AFIX 0 C34A 1 0.370255 0.392390 0.654434 11.00000 0.04772 0.03573 = 0.02574 0.01094 0.02202 0.01944 AFIX 43 H34A 2 0.447523 0.377183 0.681174 11.00000 -1.20000 AFIX 0 C35A 1 0.194377 0.389744 0.546756 11.00000 0.04789 0.02382 = 0.02927 0.00078 0.02283 0.00651 AFIX 43 H35A 2 0.151098 0.372670 0.497101 11.00000 -1.20000 AFIX 0 C36A 1 0.078555 0.411864 0.509496 11.00000 0.03031 0.02626 = 0.02059 -0.00023 0.01236 0.00155 AFIX 43 H36A 2 -0.042680 0.409592 0.435956 11.00000 -1.20000 AFIX 0 N2A 3 -0.068377 0.554656 0.837261 11.00000 0.02739 0.02911 = 0.01839 -0.00625 0.01028 -0.00651 AFIX 43 H2A 2 -0.050025 0.557121 0.938526 11.00000 -1.20000 AFIX 0 C2A 1 0.027227 0.569733 0.781247 11.00000 0.02265 0.02181 = 0.02112 -0.00087 0.00925 0.00150 O2A 4 0.004476 0.568990 0.640412 11.00000 0.03392 0.03981 = 0.02167 -0.00295 0.01164 -0.00775 C20A 1 0.173803 0.587393 0.915192 11.00000 0.02389 0.02101 = 0.02142 0.00084 0.00901 -0.00008 C41A 1 0.333146 0.568840 1.014519 11.00000 0.02126 0.02755 = 0.02304 0.00499 0.01030 0.00121 C42A 1 0.334630 0.541280 0.987061 11.00000 0.02454 0.03079 = 0.02527 0.00363 0.01370 0.00187 AFIX 43 H42A 2 0.234772 0.532989 0.902530 11.00000 -1.20000 AFIX 0 C43A 1 0.482218 0.525489 1.082906 11.00000 0.03606 0.03037 = 0.03887 0.00985 0.02311 0.00910 AFIX 43 H43A 2 0.481676 0.506558 1.063017 11.00000 -1.20000 AFIX 0 C44A 1 0.628454 0.537212 1.206034 11.00000 0.02585 0.04979 = 0.04044 0.01651 0.01216 0.01097 AFIX 43 H44A 2 0.726984 0.526344 1.272730 11.00000 -1.20000 AFIX 0 C45A 1 0.630536 0.564832 1.231577 11.00000 0.02305 0.05099 = 0.03757 0.00784 0.00154 -0.00064 AFIX 43 H45A 2 0.731749 0.573045 1.314965 11.00000 -1.20000 AFIX 0 C46A 1 0.485754 0.580651 1.136223 11.00000 0.02534 0.03355 = 0.03375 0.00200 0.00432 -0.00280 AFIX 43 H46A 2 0.489675 0.599705 1.153303 11.00000 -1.20000 AFIX 0 C51A 1 0.086742 0.599859 1.016418 11.00000 0.02403 0.02061 = 0.02205 -0.00257 0.00959 -0.00446 C52A 1 -0.070963 0.614437 0.933539 11.00000 0.02798 0.02820 = 0.02419 0.00036 0.01067 0.00024 AFIX 43 H52A 2 -0.113171 0.617571 0.820471 11.00000 -1.20000 AFIX 0 C53A 1 -0.166318 0.624347 1.012902 11.00000 0.03335 0.03097 = 0.04128 -0.00528 0.01852 0.00136 AFIX 43 H53A 2 -0.273785 0.633935 0.953887 11.00000 -1.20000 AFIX 0 C54A 1 -0.106081 0.620371 1.177349 11.00000 0.04985 0.03723 = 0.03944 -0.01060 0.02889 -0.00310 AFIX 43 H54A 2 -0.171038 0.627287 1.232196 11.00000 -1.20000 AFIX 0 C55A 1 0.048498 0.606335 1.260941 11.00000 0.05147 0.04450 = 0.01946 -0.00459 0.01570 -0.00658 AFIX 43 H55A 2 0.090716 0.603605 1.374365 11.00000 -1.20000 AFIX 0 C56A 1 0.144380 0.596032 1.181650 11.00000 0.03297 0.02993 = 0.02372 0.00020 0.00995 -0.00225 AFIX 43 H56A 2 0.250765 0.586244 1.241568 11.00000 -1.20000 AFIX 0 C61A 1 0.244959 0.609313 0.838210 11.00000 0.01687 0.02949 = 0.02314 0.00508 0.00591 -0.00040 C62A 1 0.314725 0.601228 0.731634 11.00000 0.03215 0.03573 = 0.02741 -0.00221 0.01384 -0.00534 AFIX 43 H62A 2 0.311120 0.582612 0.703359 11.00000 -1.20000 AFIX 0 C63A 1 0.388911 0.619901 0.666707 11.00000 0.03536 0.05684 = 0.02981 0.00126 0.01724 -0.00817 AFIX 43 H63A 2 0.434986 0.614067 0.593751 11.00000 -1.20000 AFIX 0 C64A 1 0.396415 0.647118 0.707554 11.00000 0.03159 0.04396 = 0.04190 0.01456 0.01428 -0.00492 AFIX 43 H64A 2 0.444743 0.660040 0.660891 11.00000 -1.20000 AFIX 0 C65A 1 0.333391 0.655196 0.815963 11.00000 0.03355 0.02551 = 0.05581 0.00945 0.01751 -0.00038 AFIX 43 H65A 2 0.341564 0.673734 0.846928 11.00000 -1.20000 AFIX 0 C66A 1 0.257136 0.636413 0.881484 11.00000 0.02445 0.02774 = 0.03869 0.00372 0.01444 0.00152 AFIX 43 H66A 2 0.213474 0.642299 0.956104 11.00000 -1.20000 AFIX 0 C3B 1 0.313281 0.273596 0.775455 11.00000 0.02600 0.02722 = 0.02139 -0.00408 0.01227 -0.00059 AFIX 13 H3B 2 0.363573 0.269444 0.894002 11.00000 -1.20000 AFIX 0 C4B 1 0.112904 0.269569 0.701524 11.00000 0.03046 0.03306 = 0.06409 -0.01349 0.02208 -0.00585 AFIX 23 H4B1 2 0.081364 0.252627 0.740958 11.00000 -1.20000 H4B2 2 0.060682 0.269192 0.581585 11.00000 -1.20000 AFIX 0 C5B 1 0.052796 0.294636 0.762703 11.00000 0.03509 0.03719 = 0.05200 -0.00392 0.02481 0.00218 AFIX 23 H5B1 2 -0.075746 0.297897 0.698593 11.00000 -1.20000 H5B2 2 0.078850 0.292701 0.878509 11.00000 -1.20000 AFIX 0 C6B 1 0.160844 0.317218 0.738668 11.00000 0.02178 0.03508 = 0.06197 -0.00318 0.00972 0.00204 AFIX 23 H6B1 2 0.185646 0.331484 0.821866 11.00000 -1.20000 H6B2 2 0.096144 0.325509 0.630115 11.00000 -1.20000 AFIX 0 C7B 1 0.334866 0.304197 0.754678 11.00000 0.02078 0.03034 = 0.02109 -0.00435 0.00447 -0.00162 AFIX 13 H7B 2 0.346748 0.307205 0.651866 11.00000 -1.20000 AFIX 0 N1B 3 0.405695 0.257225 0.704384 11.00000 0.02621 0.02963 = 0.01909 -0.00177 0.01168 0.00080 AFIX 43 H1B 2 0.431942 0.264265 0.629210 11.00000 -1.20000 AFIX 0 C1B 1 0.451652 0.231354 0.752438 11.00000 0.02126 0.03273 = 0.01595 -0.00346 0.00741 -0.00087 O1B 4 0.424423 0.221307 0.861659 11.00000 0.04994 0.03732 = 0.02641 0.00304 0.02518 0.00615 C10B 1 0.539350 0.214145 0.663667 11.00000 0.02498 0.02621 = 0.01505 0.00038 0.00871 0.00121 C11B 1 0.732803 0.206942 0.783353 11.00000 0.02746 0.02069 = 0.02314 0.00142 0.00925 -0.00038 C12B 1 0.792608 0.206727 0.950178 11.00000 0.03899 0.03208 = 0.02349 0.00126 0.00950 0.00440 AFIX 43 H12B 2 0.714666 0.211724 0.996069 11.00000 -1.20000 AFIX 0 C13B 1 0.966240 0.199229 1.050835 11.00000 0.04696 0.03661 = 0.02427 -0.00108 -0.00134 0.00340 AFIX 43 H13B 2 1.005602 0.199179 1.165038 11.00000 -1.20000 AFIX 0 C14B 1 1.081778 0.191891 0.987596 11.00000 0.03116 0.03050 = 0.04438 0.00284 0.00165 0.00310 AFIX 43 H14B 2 1.200204 0.186861 1.057382 11.00000 -1.20000 AFIX 0 C15B 1 1.023831 0.191918 0.821942 11.00000 0.03539 0.04714 = 0.05002 0.01080 0.01906 0.01137 AFIX 43 H15B 2 1.102244 0.186796 0.776804 11.00000 -1.20000 AFIX 0 C16B 1 0.851396 0.199406 0.721252 11.00000 0.03548 0.04642 = 0.02878 0.00816 0.01407 0.01078 AFIX 43 H16B 2 0.813008 0.199407 0.607177 11.00000 -1.20000 AFIX 0 C21B 1 0.422945 0.188329 0.609257 11.00000 0.03609 0.03111 = 0.01407 -0.00157 0.01228 -0.00650 C22B 1 0.239533 0.191430 0.529776 11.00000 0.03376 0.04751 = 0.02316 0.00032 0.00922 -0.00766 AFIX 43 H22B 2 0.189734 0.209126 0.513648 11.00000 -1.20000 AFIX 0 C23B 1 0.128012 0.169013 0.473586 11.00000 0.04324 0.06743 = 0.02807 -0.00630 0.01519 -0.02402 AFIX 43 H23B 2 0.003193 0.171451 0.419652 11.00000 -1.20000 AFIX 0 C24B 1 0.199759 0.143115 0.496617 11.00000 0.07547 0.05444 = 0.02773 -0.01286 0.03041 -0.03431 AFIX 43 H24B 2 0.124535 0.127730 0.458321 11.00000 -1.20000 AFIX 0 C25B 1 0.380521 0.139888 0.575274 11.00000 0.07890 0.03329 = 0.03382 -0.00529 0.03731 -0.01540 AFIX 43 H25B 2 0.429982 0.122174 0.590793 11.00000 -1.20000 AFIX 0 C26B 1 0.492111 0.162300 0.632535 11.00000 0.05282 0.02923 = 0.02502 -0.00015 0.02395 -0.00335 AFIX 43 H26B 2 0.616697 0.159705 0.688016 11.00000 -1.20000 AFIX 0 C31B 1 0.545593 0.228842 0.517744 11.00000 0.02164 0.02554 = 0.01728 0.00238 0.00780 0.00537 C32B 1 0.647353 0.252410 0.542951 11.00000 0.02485 0.02845 = 0.02407 0.00241 0.00996 0.00165 AFIX 43 H32B 2 0.704266 0.259935 0.648814 11.00000 -1.20000 AFIX 0 C33B 1 0.666591 0.265006 0.415661 11.00000 0.02475 0.03798 = 0.03103 0.00936 0.01197 -0.00142 AFIX 43 H33B 2 0.733747 0.281250 0.434508 11.00000 -1.20000 AFIX 0 C34B 1 0.588138 0.253924 0.261725 11.00000 0.02971 0.04815 = 0.02704 0.01305 0.01459 0.00553 AFIX 43 H34B 2 0.604599 0.262218 0.175619 11.00000 -1.20000 AFIX 0 C35B 1 0.485214 0.230653 0.233019 11.00000 0.03242 0.04187 = 0.01869 0.00123 0.01132 0.00417 AFIX 43 H35B 2 0.429562 0.223127 0.127083 11.00000 -1.20000 AFIX 0 C36B 1 0.464271 0.218456 0.360580 11.00000 0.03001 0.02846 = 0.01928 -0.00034 0.01045 0.00313 AFIX 43 H36B 2 0.392770 0.202653 0.340107 11.00000 -1.20000 AFIX 0 N2B 3 0.489202 0.315607 0.889696 11.00000 0.02240 0.03435 = 0.01801 -0.00634 0.00877 -0.00662 AFIX 43 H2B 2 0.497283 0.313682 0.988210 11.00000 -1.20000 AFIX 0 C2B 1 0.619996 0.328918 0.872051 11.00000 0.02143 0.02197 = 0.01751 -0.00260 0.00803 0.00007 O2B 4 0.627784 0.330334 0.743451 11.00000 0.03217 0.04763 = 0.01964 -0.00482 0.01237 -0.00887 C20B 1 0.767047 0.341209 1.032889 11.00000 0.01915 0.02139 = 0.01733 -0.00037 0.00699 0.00064 C41B 1 0.915015 0.319508 1.105676 11.00000 0.02071 0.02468 = 0.01870 0.00234 0.00852 0.00263 C42B 1 0.880368 0.292028 1.081840 11.00000 0.02220 0.02866 = 0.02991 0.00332 0.00717 0.00200 AFIX 43 H42B 2 0.763862 0.286070 1.012581 11.00000 -1.20000 AFIX 0 C43B 1 1.014122 0.272871 1.158076 11.00000 0.03516 0.02447 = 0.04277 0.00414 0.01060 0.00444 AFIX 43 H43B 2 0.987563 0.254060 1.141284 11.00000 -1.20000 AFIX 0 C44B 1 1.184052 0.281127 1.257316 11.00000 0.03152 0.03381 = 0.03925 0.00940 0.01473 0.01193 AFIX 43 H44B 2 1.275101 0.268101 1.308537 11.00000 -1.20000 AFIX 0 C45B 1 1.221135 0.308502 1.281833 11.00000 0.02165 0.03986 = 0.03401 0.00810 0.00600 0.00327 AFIX 43 H45B 2 1.338060 0.314328 1.350793 11.00000 -1.20000 AFIX 0 C46B 1 1.087831 0.327655 1.205886 11.00000 0.02228 0.02820 = 0.02763 0.00229 0.00757 0.00160 AFIX 43 H46B 2 1.115093 0.346446 1.222624 11.00000 -1.20000 AFIX 0 C51B 1 0.688687 0.347651 1.153129 11.00000 0.01980 0.02200 = 0.01776 -0.00170 0.00788 -0.00234 C52B 1 0.534346 0.363456 1.101541 11.00000 0.02317 0.02571 = 0.01946 -0.00152 0.00725 -0.00134 AFIX 43 H52B 2 0.480235 0.369988 0.993176 11.00000 -1.20000 AFIX 0 C53B 1 0.459671 0.369690 1.205345 11.00000 0.02980 0.02590 = 0.03437 -0.00461 0.01861 0.00063 AFIX 43 H53B 2 0.353808 0.380103 1.167490 11.00000 -1.20000 AFIX 0 C54B 1 0.539441 0.360722 1.365518 11.00000 0.03839 0.03397 = 0.02892 -0.00731 0.02215 -0.00443 AFIX 43 H54B 2 0.489297 0.365137 1.437700 11.00000 -1.20000 AFIX 0 C55B 1 0.691437 0.345421 1.418004 11.00000 0.03588 0.03825 = 0.01796 -0.00109 0.01226 -0.00424 AFIX 43 H55B 2 0.746668 0.339347 1.527299 11.00000 -1.20000 AFIX 0 C56B 1 0.765253 0.338730 1.313345 11.00000 0.02486 0.02835 = 0.01909 0.00114 0.00790 -0.00027 AFIX 43 H56B 2 0.869440 0.327916 1.351530 11.00000 -1.20000 AFIX 0 C61B 1 0.844614 0.367055 0.992965 11.00000 0.01426 0.02639 = 0.01708 0.00360 0.00370 0.00044 C62B 1 0.923259 0.365295 0.886534 11.00000 0.02759 0.02968 = 0.02373 0.00042 0.01149 -0.00038 AFIX 43 H62B 2 0.923789 0.348383 0.836931 11.00000 -1.20000 AFIX 0 C63B 1 1.000736 0.387781 0.851741 11.00000 0.02716 0.04051 = 0.02676 0.00718 0.01338 -0.00199 AFIX 43 H63B 2 1.052552 0.386113 0.778248 11.00000 -1.20000 AFIX 0 C64B 1 1.002947 0.412662 0.923616 11.00000 0.02127 0.03246 = 0.02916 0.01033 0.00445 -0.00436 AFIX 43 H64B 2 1.054677 0.428112 0.899091 11.00000 -1.20000 AFIX 0 C65B 1 0.928661 0.414555 1.031334 11.00000 0.03022 0.02512 = 0.02742 -0.00241 0.00520 -0.00451 AFIX 43 H65B 2 0.931536 0.431388 1.083003 11.00000 -1.20000 AFIX 0 C66B 1 0.849171 0.392006 1.065436 11.00000 0.02104 0.02795 = 0.01963 -0.00049 0.00498 -0.00137 AFIX 43 H66B 2 0.797631 0.393771 1.139091 11.00000 -1.20000 HKLF 4 REM cpen2tr in P2(1) REM R1 = 0.0472 for 11561 Fo > 4sig(Fo) and 0.0495 for all 11975 data REM 883 parameters refined using 1 restraints END WGHT 0.0492 1.4657 REM Highest difference peak 0.172, deepest hole -0.211, 1-sigma level 0.041 Q1 1 0.1768 0.3368 0.7345 11.00000 0.05 0.17 Q2 1 0.2019 0.4814 0.4616 11.00000 0.05 0.17 Q3 1 0.3290 0.2893 0.7726 11.00000 0.05 0.17 Q4 1 0.5970 0.2349 0.2716 11.00000 0.05 0.16 Q5 1 0.0255 0.1342 0.2753 11.00000 0.05 0.16 Q6 1 0.6538 0.2436 0.9600 11.00000 0.05 0.15 Q7 1 -0.1422 0.4907 0.4332 11.00000 0.05 0.15 Q8 1 0.5560 0.3670 0.8778 11.00000 0.05 0.15 Q9 1 -0.3869 0.4701 0.6053 11.00000 0.05 0.15 Q10 1 0.2788 0.3906 0.6543 11.00000 0.05 0.14 ; _cod_data_source_file c5ra15554a2.cif _cod_data_source_block 1 _cod_cif_authors_sg_H-M 'P 21' _cod_original_cell_volume 3403.93(13) _cod_database_code 7222302 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags C3A C -0.1405(3) 0.50484(5) 0.8017(3) 0.0223(5) Uani 1 1 d . H3A H -0.0247 0.5050 0.9009 0.027 Uiso 1 1 calc R C4A C -0.2870(4) 0.49379(6) 0.8429(3) 0.0305(6) Uani 1 1 d . H4A1 H -0.3047 0.4741 0.8197 0.037 Uiso 1 1 calc R H4A2 H -0.2576 0.4969 0.9587 0.037 Uiso 1 1 calc R C5A C -0.4511(4) 0.50967(6) 0.7342(3) 0.0318(6) Uani 1 1 d . H5A1 H -0.5435 0.5087 0.7740 0.038 Uiso 1 1 calc R H5A2 H -0.5008 0.5030 0.6211 0.038 Uiso 1 1 calc R C6A C -0.3787(4) 0.53836(6) 0.7473(3) 0.0334(6) Uani 1 1 d . H6A1 H -0.3630 0.5470 0.8504 0.040 Uiso 1 1 calc R H6A2 H -0.4592 0.5497 0.6557 0.040 Uiso 1 1 calc R C7A C -0.2000(3) 0.53455(5) 0.7419(3) 0.0251(5) Uani 1 1 d . H7A H -0.2192 0.5360 0.6265 0.030 Uiso 1 1 calc R N1A N -0.1248(3) 0.48893(4) 0.6733(2) 0.0229(4) Uani 1 1 d . H1A H -0.2176 0.4879 0.5785 0.027 Uiso 1 1 calc R C1A C 0.0242(3) 0.47580(5) 0.6927(3) 0.0203(5) Uani 1 1 d . O1A O 0.1578(2) 0.47575(4) 0.8211(2) 0.0294(4) Uani 1 1 d . C10A C 0.0183(3) 0.46243(5) 0.5349(3) 0.0197(5) Uani 1 1 d . C11A C 0.0923(3) 0.48387(5) 0.4565(3) 0.0208(5) Uani 1 1 d . C12A C 0.0830(3) 0.51149(5) 0.4798(3) 0.0240(5) Uani 1 1 d . H12A H 0.0363 0.5176 0.5517 0.029 Uiso 1 1 calc R C13A C 0.1405(4) 0.53047(5) 0.4003(3) 0.0299(5) Uani 1 1 d . H13A H 0.1313 0.5493 0.4170 0.036 Uiso 1 1 calc R C14A C 0.2110(4) 0.52188(6) 0.2971(3) 0.0338(6) Uani 1 1 d . H14A H 0.2520 0.5347 0.2439 0.041 Uiso 1 1 calc R C15A C 0.2213(4) 0.49438(6) 0.2718(3) 0.0331(6) Uani 1 1 d . H15A H 0.2674 0.4883 0.1992 0.040 Uiso 1 1 calc R C16A C 0.1648(3) 0.47557(5) 0.3520(3) 0.0260(5) Uani 1 1 d . H16A H 0.1754 0.4567 0.3357 0.031 Uiso 1 1 calc R C21A C -0.1738(3) 0.45476(5) 0.4182(3) 0.0218(5) Uani 1 1 d . C22A C -0.2763(3) 0.43962(5) 0.4756(3) 0.0248(5) Uani 1 1 d . H22A H -0.2263 0.4343 0.5864 0.030 Uiso 1 1 calc R C23A C -0.4484(4) 0.43222(5) 0.3747(3) 0.0302(5) Uani 1 1 d . H23A H -0.5165 0.4223 0.4165 0.036 Uiso 1 1 calc R C24A C -0.5218(4) 0.43936(5) 0.2110(3) 0.0326(6) Uani 1 1 d . H24A H -0.6403 0.4344 0.1410 0.039 Uiso 1 1 calc R C25A C -0.4219(4) 0.45360(5) 0.1516(3) 0.0304(6) Uani 1 1 d . H25A H -0.4703 0.4579 0.0395 0.036 Uiso 1 1 calc R C26A C -0.2495(3) 0.46176(5) 0.2549(3) 0.0251(5) Uani 1 1 d . H26A H -0.1834 0.4722 0.2130 0.030 Uiso 1 1 calc R C31A C 0.1392(3) 0.43712(5) 0.5790(3) 0.0210(5) Uani 1 1 d . C32A C 0.3186(3) 0.43975(5) 0.6844(3) 0.0274(5) Uani 1 1 d . H32A H 0.3636 0.4570 0.7305 0.033 Uiso 1 1 calc R C33A C 0.4331(4) 0.41756(6) 0.7233(3) 0.0327(6) Uani 1 1 d . H33A H 0.5543 0.4197 0.7972 0.039 Uiso 1 1 calc R C34A C 0.3703(4) 0.39239(6) 0.6544(3) 0.0342(6) Uani 1 1 d . H34A H 0.4475 0.3772 0.6812 0.041 Uiso 1 1 calc R C35A C 0.1944(4) 0.38974(5) 0.5468(3) 0.0315(6) Uani 1 1 d . H35A H 0.1511 0.3727 0.4971 0.038 Uiso 1 1 calc R C36A C 0.0786(3) 0.41186(5) 0.5095(3) 0.0253(5) Uani 1 1 d . H36A H -0.0427 0.4096 0.4360 0.030 Uiso 1 1 calc R N2A N -0.0684(3) 0.55466(4) 0.8373(2) 0.0249(4) Uani 1 1 d . H2A H -0.0500 0.5571 0.9385 0.030 Uiso 1 1 calc R C2A C 0.0272(3) 0.56973(5) 0.7812(3) 0.0220(5) Uani 1 1 d . O2A O 0.0045(3) 0.56899(4) 0.6404(2) 0.0320(4) Uani 1 1 d . C20A C 0.1738(3) 0.58739(5) 0.9152(3) 0.0224(5) Uani 1 1 d . C41A C 0.3331(3) 0.56884(5) 1.0145(3) 0.0237(5) Uani 1 1 d . C42A C 0.3346(3) 0.54128(5) 0.9871(3) 0.0258(5) Uani 1 1 d . H42A H 0.2348 0.5330 0.9025 0.031 Uiso 1 1 calc R C43A C 0.4822(4) 0.52549(5) 1.0829(3) 0.0327(6) Uani 1 1 d . H43A H 0.4817 0.5066 1.0630 0.039 Uiso 1 1 calc R C44A C 0.6285(4) 0.53721(6) 1.2060(4) 0.0395(7) Uani 1 1 d . H44A H 0.7270 0.5263 1.2727 0.047 Uiso 1 1 calc R C45A C 0.6305(4) 0.56483(7) 1.2316(4) 0.0414(7) Uani 1 1 d . H45A H 0.7317 0.5730 1.3150 0.050 Uiso 1 1 calc R C46A C 0.4858(4) 0.58065(6) 1.1362(3) 0.0339(6) Uani 1 1 d . H46A H 0.4897 0.5997 1.1533 0.041 Uiso 1 1 calc R C51A C 0.0867(3) 0.59986(5) 1.0164(3) 0.0224(5) Uani 1 1 d . C52A C -0.0710(3) 0.61444(5) 0.9335(3) 0.0270(5) Uani 1 1 d . H52A H -0.1132 0.6176 0.8205 0.032 Uiso 1 1 calc R C53A C -0.1663(4) 0.62435(6) 1.0129(4) 0.0344(6) Uani 1 1 d . H53A H -0.2738 0.6339 0.9539 0.041 Uiso 1 1 calc R C54A C -0.1061(4) 0.62037(6) 1.1773(4) 0.0388(7) Uani 1 1 d . H54A H -0.1710 0.6273 1.2322 0.047 Uiso 1 1 calc R C55A C 0.0485(4) 0.60633(6) 1.2609(3) 0.0384(7) Uani 1 1 d . H55A H 0.0907 0.6036 1.3744 0.046 Uiso 1 1 calc R C56A C 0.1444(4) 0.59603(5) 1.1816(3) 0.0297(5) Uani 1 1 d . H56A H 0.2508 0.5862 1.2416 0.036 Uiso 1 1 calc R C61A C 0.2450(3) 0.60931(5) 0.8382(3) 0.0242(5) Uani 1 1 d . C62A C 0.3147(4) 0.60123(6) 0.7316(3) 0.0314(6) Uani 1 1 d . H62A H 0.3111 0.5826 0.7034 0.038 Uiso 1 1 calc R C63A C 0.3889(4) 0.61990(7) 0.6667(3) 0.0396(7) Uani 1 1 d . H63A H 0.4350 0.6141 0.5938 0.047 Uiso 1 1 calc R C64A C 0.3964(4) 0.64712(6) 0.7076(4) 0.0398(7) Uani 1 1 d . H64A H 0.4447 0.6600 0.6609 0.048 Uiso 1 1 calc R C65A C 0.3334(4) 0.65520(6) 0.8160(4) 0.0390(7) Uani 1 1 d . H65A H 0.3416 0.6737 0.8469 0.047 Uiso 1 1 calc R C66A C 0.2571(3) 0.63641(5) 0.8815(3) 0.0300(6) Uani 1 1 d . H66A H 0.2135 0.6423 0.9561 0.036 Uiso 1 1 calc R C3B C 0.3133(3) 0.27360(5) 0.7755(3) 0.0242(5) Uani 1 1 d . H3B H 0.3636 0.2694 0.8940 0.029 Uiso 1 1 calc R C4B C 0.1129(4) 0.26957(6) 0.7015(4) 0.0420(7) Uani 1 1 d . H4B1 H 0.0814 0.2526 0.7410 0.050 Uiso 1 1 calc R H4B2 H 0.0607 0.2692 0.5816 0.050 Uiso 1 1 calc R C5B C 0.0528(4) 0.29464(6) 0.7627(4) 0.0393(7) Uani 1 1 d . H5B1 H -0.0757 0.2979 0.6986 0.047 Uiso 1 1 calc R H5B2 H 0.0788 0.2927 0.8785 0.047 Uiso 1 1 calc R C6B C 0.1608(4) 0.31722(6) 0.7387(4) 0.0427(7) Uani 1 1 d . H6B1 H 0.1856 0.3315 0.8219 0.051 Uiso 1 1 calc R H6B2 H 0.0961 0.3255 0.6301 0.051 Uiso 1 1 calc R C7B C 0.3349(3) 0.30420(5) 0.7547(3) 0.0257(5) Uani 1 1 d . H7B H 0.3467 0.3072 0.6519 0.031 Uiso 1 1 calc R N1B N 0.4057(3) 0.25722(4) 0.7044(2) 0.0243(4) Uani 1 1 d . H1B H 0.4319 0.2643 0.6292 0.029 Uiso 1 1 calc R C1B C 0.4517(3) 0.23135(5) 0.7524(3) 0.0236(5) Uani 1 1 d . O1B O 0.4244(3) 0.22131(4) 0.8617(2) 0.0348(4) Uani 1 1 d . C10B C 0.5394(3) 0.21415(5) 0.6637(3) 0.0221(5) Uani 1 1 d . C11B C 0.7328(3) 0.20694(5) 0.7834(3) 0.0244(5) Uani 1 1 d . C12B C 0.7926(4) 0.20673(5) 0.9502(3) 0.0330(6) Uani 1 1 d . H12B H 0.7147 0.2117 0.9961 0.040 Uiso 1 1 calc R C13B C 0.9662(4) 0.19923(6) 1.0508(3) 0.0420(7) Uani 1 1 d . H13B H 1.0056 0.1992 1.1650 0.050 Uiso 1 1 calc R C14B C 1.0818(4) 0.19189(6) 0.9876(4) 0.0406(7) Uani 1 1 d . H14B H 1.2002 0.1869 1.0574 0.049 Uiso 1 1 calc R C15B C 1.0238(4) 0.19192(7) 0.8219(4) 0.0440(7) Uani 1 1 d . H15B H 1.1022 0.1868 0.7768 0.053 Uiso 1 1 calc R C16B C 0.8514(4) 0.19941(6) 0.7213(3) 0.0369(6) Uani 1 1 d . H16B H 0.8130 0.1994 0.6072 0.044 Uiso 1 1 calc R C21B C 0.4229(4) 0.18833(5) 0.6093(3) 0.0266(5) Uani 1 1 d . C22B C 0.2395(4) 0.19143(6) 0.5298(3) 0.0359(6) Uani 1 1 d . H22B H 0.1897 0.2091 0.5136 0.043 Uiso 1 1 calc R C23B C 0.1280(5) 0.16901(8) 0.4736(4) 0.0464(8) Uani 1 1 d . H23B H 0.0032 0.1715 0.4197 0.056 Uiso 1 1 calc R C24B C 0.1998(5) 0.14312(7) 0.4966(4) 0.0497(9) Uani 1 1 d . H24B H 0.1245 0.1277 0.4583 0.060 Uiso 1 1 calc R C25B C 0.3805(5) 0.13989(6) 0.5753(4) 0.0441(8) Uani 1 1 d . H25B H 0.4300 0.1222 0.5908 0.053 Uiso 1 1 calc R C26B C 0.4921(4) 0.16230(5) 0.6325(3) 0.0332(6) Uani 1 1 d . H26B H 0.6167 0.1597 0.6880 0.040 Uiso 1 1 calc R C31B C 0.5456(3) 0.22884(5) 0.5177(3) 0.0217(5) Uani 1 1 d . C32B C 0.6474(3) 0.25241(5) 0.5430(3) 0.0260(5) Uani 1 1 d . H32B H 0.7043 0.2599 0.6488 0.031 Uiso 1 1 calc R C33B C 0.6666(4) 0.26501(6) 0.4157(3) 0.0313(6) Uani 1 1 d . H33B H 0.7337 0.2813 0.4345 0.038 Uiso 1 1 calc R C34B C 0.5881(4) 0.25392(6) 0.2617(3) 0.0342(6) Uani 1 1 d . H34B H 0.6046 0.2622 0.1756 0.041 Uiso 1 1 calc R C35B C 0.4852(4) 0.23065(6) 0.2330(3) 0.0309(6) Uani 1 1 d . H35B H 0.4296 0.2231 0.1271 0.037 Uiso 1 1 calc R C36B C 0.4643(3) 0.21846(5) 0.3606(3) 0.0260(5) Uani 1 1 d . H36B H 0.3928 0.2027 0.3401 0.031 Uiso 1 1 calc R N2B N 0.4892(3) 0.31561(4) 0.8897(2) 0.0249(4) Uani 1 1 d . H2B H 0.4973 0.3137 0.9882 0.030 Uiso 1 1 calc R C2B C 0.6200(3) 0.32892(5) 0.8721(3) 0.0205(5) Uani 1 1 d . O2B O 0.6278(3) 0.33033(4) 0.7435(2) 0.0328(4) Uani 1 1 d . C20B C 0.7670(3) 0.34121(5) 1.0329(3) 0.0196(5) Uani 1 1 d . C41B C 0.9150(3) 0.31951(5) 1.1057(3) 0.0214(5) Uani 1 1 d . C42B C 0.8804(4) 0.29203(5) 1.0818(3) 0.0284(5) Uani 1 1 d . H42B H 0.7639 0.2861 1.0126 0.034 Uiso 1 1 calc R C43B C 1.0141(4) 0.27287(6) 1.1581(4) 0.0364(6) Uani 1 1 d . H43B H 0.9876 0.2541 1.1413 0.044 Uiso 1 1 calc R C44B C 1.1841(4) 0.28113(6) 1.2573(4) 0.0351(6) Uani 1 1 d . H44B H 1.2751 0.2681 1.3085 0.042 Uiso 1 1 calc R C45B C 1.2211(4) 0.30850(6) 1.2818(3) 0.0340(6) Uani 1 1 d . H45B H 1.3381 0.3143 1.3508 0.041 Uiso 1 1 calc R C46B C 1.0878(3) 0.32765(5) 1.2059(3) 0.0272(5) Uani 1 1 d . H46B H 1.1151 0.3464 1.2226 0.033 Uiso 1 1 calc R C51B C 0.6887(3) 0.34765(5) 1.1531(3) 0.0200(5) Uani 1 1 d . C52B C 0.5343(3) 0.36346(5) 1.1015(3) 0.0235(5) Uani 1 1 d . H52B H 0.4802 0.3700 0.9932 0.028 Uiso 1 1 calc R C53B C 0.4597(4) 0.36969(5) 1.2053(3) 0.0284(5) Uani 1 1 d . H53B H 0.3538 0.3801 1.1675 0.034 Uiso 1 1 calc R C54B C 0.5394(4) 0.36072(5) 1.3655(3) 0.0311(6) Uani 1 1 d . H54B H 0.4893 0.3651 1.4377 0.037 Uiso 1 1 calc R C55B C 0.6914(4) 0.34542(6) 1.4180(3) 0.0305(6) Uani 1 1 d . H55B H 0.7467 0.3393 1.5273 0.037 Uiso 1 1 calc R C56B C 0.7653(3) 0.33873(5) 1.3133(3) 0.0247(5) Uani 1 1 d . H56B H 0.8694 0.3279 1.3515 0.030 Uiso 1 1 calc R C61B C 0.8446(3) 0.36705(5) 0.9930(3) 0.0204(5) Uani 1 1 d . C62B C 0.9233(3) 0.36530(5) 0.8865(3) 0.0269(5) Uani 1 1 d . H62B H 0.9238 0.3484 0.8369 0.032 Uiso 1 1 calc R C63B C 1.0007(4) 0.38778(6) 0.8517(3) 0.0309(6) Uani 1 1 d . H63B H 1.0526 0.3861 0.7782 0.037 Uiso 1 1 calc R C64B C 1.0029(3) 0.41266(5) 0.9236(3) 0.0300(6) Uani 1 1 d . H64B H 1.0547 0.4281 0.8991 0.036 Uiso 1 1 calc R C65B C 0.9287(4) 0.41455(5) 1.0313(3) 0.0302(6) Uani 1 1 d . H65B H 0.9315 0.4314 1.0830 0.036 Uiso 1 1 calc R C66B C 0.8492(3) 0.39201(5) 1.0654(3) 0.0243(5) Uani 1 1 d . H66B H 0.7976 0.3938 1.1391 0.029 Uiso 1 1 calc R 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 C3A 0.0240(12) 0.0264(12) 0.0141(11) -0.0026(9) 0.0060(9) 0.0006(9) C4A 0.0345(15) 0.0326(13) 0.0303(13) -0.0005(11) 0.0197(12) -0.0017(11) C5A 0.0264(14) 0.0385(15) 0.0321(14) -0.0074(11) 0.0142(12) -0.0046(11) C6A 0.0271(14) 0.0331(14) 0.0378(15) -0.0037(12) 0.0121(12) 0.0013(11) C7A 0.0263(13) 0.0239(12) 0.0232(12) -0.0044(9) 0.0091(10) -0.0018(10) N1A 0.0183(10) 0.0313(11) 0.0179(9) -0.0033(8) 0.0069(8) 0.0011(8) C1A 0.0203(12) 0.0212(11) 0.0199(12) 0.0006(9) 0.0092(10) -0.0021(9) O1A 0.0243(9) 0.0387(10) 0.0206(9) -0.0040(7) 0.0053(8) 0.0038(7) C10A 0.0205(12) 0.0208(11) 0.0195(11) 0.0001(9) 0.0101(10) 0.0015(9) C11A 0.0153(11) 0.0307(12) 0.0148(10) 0.0017(9) 0.0049(9) -0.0007(9) C12A 0.0202(12) 0.0305(13) 0.0222(11) 0.0009(9) 0.0100(10) 0.0016(9) C13A 0.0334(14) 0.0261(13) 0.0326(13) 0.0032(10) 0.0165(12) 0.0011(10) C14A 0.0395(16) 0.0347(14) 0.0335(14) 0.0103(11) 0.0218(13) 0.0012(12) C15A 0.0362(15) 0.0393(15) 0.0318(14) 0.0038(11) 0.0224(12) 0.0030(12) C16A 0.0292(13) 0.0267(12) 0.0240(12) -0.0005(10) 0.0134(11) 0.0005(10) C21A 0.0247(12) 0.0189(11) 0.0220(12) -0.0023(9) 0.0103(10) 0.0024(9) C22A 0.0271(13) 0.0257(12) 0.0210(11) -0.0033(9) 0.0098(10) -0.0027(10) C23A 0.0262(13) 0.0297(13) 0.0352(14) -0.0063(11) 0.0139(11) -0.0043(10) C24A 0.0232(13) 0.0287(13) 0.0340(14) -0.0099(11) 0.0013(11) -0.0015(10) C25A 0.0310(14) 0.0280(13) 0.0220(12) -0.0029(10) 0.0021(11) 0.0047(11) C26A 0.0272(13) 0.0236(12) 0.0203(12) -0.0012(9) 0.0065(10) 0.0023(10) C31A 0.0256(12) 0.0229(11) 0.0178(11) 0.0027(9) 0.0126(10) 0.0041(9) C32A 0.0234(13) 0.0330(13) 0.0231(12) 0.0013(10) 0.0075(10) 0.0042(10) C33A 0.0271(14) 0.0448(16) 0.0233(12) 0.0059(11) 0.0084(11) 0.0121(11) C34A 0.0477(17) 0.0357(15) 0.0257(13) 0.0109(11) 0.0220(13) 0.0194(12) C35A 0.0479(17) 0.0238(12) 0.0293(13) 0.0008(10) 0.0228(13) 0.0065(11) C36A 0.0303(14) 0.0263(12) 0.0206(12) -0.0002(9) 0.0124(11) 0.0015(10) N2A 0.0274(11) 0.0291(11) 0.0184(9) -0.0062(8) 0.0103(8) -0.0065(9) C2A 0.0227(12) 0.0218(11) 0.0211(12) -0.0009(9) 0.0093(10) 0.0015(9) O2A 0.0339(10) 0.0398(10) 0.0217(9) -0.0029(7) 0.0116(8) -0.0077(8) C20A 0.0239(12) 0.0210(11) 0.0214(11) 0.0008(9) 0.0090(10) -0.0001(9) C41A 0.0213(12) 0.0276(12) 0.0230(12) 0.0050(9) 0.0103(10) 0.0012(10) C42A 0.0245(13) 0.0308(13) 0.0253(12) 0.0036(10) 0.0137(11) 0.0019(10) C43A 0.0361(15) 0.0304(14) 0.0389(15) 0.0098(11) 0.0231(13) 0.0091(11) C44A 0.0259(14) 0.0498(18) 0.0404(16) 0.0165(13) 0.0122(13) 0.0110(12) C45A 0.0230(14) 0.0510(18) 0.0376(16) 0.0078(13) 0.0015(12) -0.0006(12) C46A 0.0253(14) 0.0336(14) 0.0338(14) 0.0020(11) 0.0043(11) -0.0028(11) C51A 0.0240(12) 0.0206(11) 0.0221(12) -0.0026(9) 0.0096(10) -0.0045(9) C52A 0.0280(13) 0.0282(13) 0.0242(12) 0.0004(10) 0.0107(11) 0.0002(10) C53A 0.0333(15) 0.0310(14) 0.0413(15) -0.0053(11) 0.0185(13) 0.0014(11) C54A 0.0499(18) 0.0372(15) 0.0394(16) -0.0106(12) 0.0289(15) -0.0031(13) C55A 0.0515(19) 0.0445(16) 0.0195(13) -0.0046(11) 0.0157(13) -0.0066(14) C56A 0.0330(14) 0.0299(13) 0.0237(13) 0.0002(10) 0.0100(11) -0.0022(11) C61A 0.0169(12) 0.0295(13) 0.0231(12) 0.0051(10) 0.0059(10) -0.0004(9) C62A 0.0322(15) 0.0357(14) 0.0274(13) -0.0022(11) 0.0138(12) -0.0053(11) C63A 0.0354(16) 0.0568(19) 0.0298(14) 0.0013(13) 0.0172(13) -0.0082(13) C64A 0.0316(15) 0.0440(17) 0.0419(16) 0.0146(13) 0.0143(13) -0.0049(12) C65A 0.0336(15) 0.0255(13) 0.0558(18) 0.0095(12) 0.0175(14) -0.0004(11) C66A 0.0244(13) 0.0277(13) 0.0387(15) 0.0037(11) 0.0144(11) 0.0015(10) C3B 0.0260(13) 0.0272(12) 0.0214(12) -0.0041(9) 0.0123(10) -0.0006(10) C4B 0.0305(16) 0.0331(15) 0.064(2) -0.0135(14) 0.0221(15) -0.0059(12) C5B 0.0351(16) 0.0372(15) 0.0520(18) -0.0039(13) 0.0248(14) 0.0022(12) C6B 0.0218(14) 0.0351(15) 0.062(2) -0.0032(14) 0.0097(14) 0.0020(11) C7B 0.0208(12) 0.0303(13) 0.0211(12) -0.0043(10) 0.0045(10) -0.0016(10) N1B 0.0262(11) 0.0296(11) 0.0191(10) -0.0018(8) 0.0117(8) 0.0008(8) C1B 0.0213(12) 0.0327(13) 0.0160(11) -0.0035(9) 0.0074(10) -0.0009(10) O1B 0.0499(12) 0.0373(10) 0.0264(9) 0.0030(8) 0.0252(9) 0.0062(9) C10B 0.0250(12) 0.0262(12) 0.0150(11) 0.0004(9) 0.0087(10) 0.0012(9) C11B 0.0275(13) 0.0207(11) 0.0231(12) 0.0014(9) 0.0092(10) -0.0004(9) C12B 0.0390(16) 0.0321(14) 0.0235(13) 0.0013(10) 0.0095(12) 0.0044(11) C13B 0.0470(18) 0.0366(15) 0.0243(14) -0.0011(11) -0.0013(13) 0.0034(13) C14B 0.0312(15) 0.0305(14) 0.0444(17) 0.0028(12) 0.0016(13) 0.0031(11) C15B 0.0354(17) 0.0471(18) 0.0500(18) 0.0108(14) 0.0191(14) 0.0114(13) C16B 0.0355(16) 0.0464(16) 0.0288(14) 0.0082(12) 0.0141(12) 0.0108(13) C21B 0.0361(14) 0.0311(13) 0.0141(11) -0.0016(9) 0.0123(11) -0.0065(11) C22B 0.0338(16) 0.0475(17) 0.0232(13) 0.0003(11) 0.0092(12) -0.0077(12) C23B 0.0432(18) 0.067(2) 0.0281(14) -0.0063(14) 0.0152(13) -0.0240(16) C24B 0.075(3) 0.054(2) 0.0277(15) -0.0129(13) 0.0304(17) -0.0343(18) C25B 0.079(3) 0.0333(15) 0.0338(15) -0.0053(12) 0.0373(17) -0.0154(15) C26B 0.0528(18) 0.0292(13) 0.0250(13) -0.0001(10) 0.0239(13) -0.0034(12) C31B 0.0216(12) 0.0255(12) 0.0173(11) 0.0024(9) 0.0078(9) 0.0054(9) C32B 0.0248(13) 0.0285(12) 0.0241(12) 0.0024(10) 0.0100(10) 0.0016(10) C33B 0.0248(13) 0.0380(15) 0.0310(14) 0.0094(11) 0.0120(11) -0.0014(11) C34B 0.0297(14) 0.0481(17) 0.0270(14) 0.0131(12) 0.0146(12) 0.0055(12) C35B 0.0324(14) 0.0419(15) 0.0187(12) 0.0012(10) 0.0113(11) 0.0042(12) C36B 0.0300(13) 0.0285(13) 0.0193(11) -0.0003(9) 0.0104(10) 0.0031(10) N2B 0.0224(11) 0.0344(11) 0.0180(10) -0.0063(8) 0.0088(8) -0.0066(9) C2B 0.0214(12) 0.0220(11) 0.0175(11) -0.0026(9) 0.0080(9) 0.0001(9) O2B 0.0322(10) 0.0476(11) 0.0196(9) -0.0048(8) 0.0124(8) -0.0089(8) C20B 0.0192(11) 0.0214(11) 0.0173(11) -0.0004(9) 0.0070(9) 0.0006(9) C41B 0.0207(12) 0.0247(12) 0.0187(11) 0.0023(9) 0.0085(9) 0.0026(9) C42B 0.0222(13) 0.0287(13) 0.0299(13) 0.0033(10) 0.0072(11) 0.0020(10) C43B 0.0352(16) 0.0245(13) 0.0428(16) 0.0041(11) 0.0106(13) 0.0044(11) C44B 0.0315(15) 0.0338(14) 0.0393(15) 0.0094(12) 0.0147(12) 0.0119(11) C45B 0.0217(13) 0.0399(15) 0.0340(14) 0.0081(11) 0.0060(11) 0.0033(11) C46B 0.0223(13) 0.0282(12) 0.0276(12) 0.0023(10) 0.0076(10) 0.0016(10) C51B 0.0198(12) 0.0220(11) 0.0178(11) -0.0017(9) 0.0079(9) -0.0023(9) C52B 0.0232(12) 0.0257(12) 0.0195(12) -0.0015(9) 0.0073(10) -0.0013(9) C53B 0.0298(14) 0.0259(12) 0.0344(14) -0.0046(10) 0.0186(12) 0.0006(10) C54B 0.0384(15) 0.0340(14) 0.0289(13) -0.0073(11) 0.0221(12) -0.0044(11) C55B 0.0359(15) 0.0382(14) 0.0180(12) -0.0011(10) 0.0123(11) -0.0042(11) C56B 0.0249(13) 0.0284(12) 0.0191(12) 0.0011(9) 0.0079(10) -0.0003(10) C61B 0.0143(11) 0.0264(12) 0.0171(11) 0.0036(9) 0.0037(9) 0.0004(9) C62B 0.0276(13) 0.0297(13) 0.0237(12) 0.0004(10) 0.0115(11) -0.0004(10) C63B 0.0272(14) 0.0405(15) 0.0268(13) 0.0072(11) 0.0134(11) -0.0020(11) C64B 0.0213(12) 0.0325(13) 0.0292(13) 0.0103(11) 0.0045(11) -0.0044(10) C65B 0.0302(14) 0.0251(12) 0.0274(13) -0.0024(10) 0.0052(11) -0.0045(10) C66B 0.0210(12) 0.0279(12) 0.0196(11) -0.0005(9) 0.0050(10) -0.0014(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1A C3A C4A 111.6(2) N1A C3A C7A 110.21(18) C4A C3A C7A 104.5(2) N1A C3A H3A 110.1 C4A C3A H3A 110.1 C7A C3A H3A 110.1 C5A C4A C3A 104.4(2) C5A C4A H4A1 110.9 C3A C4A H4A1 110.9 C5A C4A H4A2 110.9 C3A C4A H4A2 110.9 H4A1 C4A H4A2 108.9 C4A C5A C6A 102.2(2) C4A C5A H5A1 111.3 C6A C5A H5A1 111.3 C4A C5A H5A2 111.3 C6A C5A H5A2 111.3 H5A1 C5A H5A2 109.2 C5A C6A C7A 104.2(2) C5A C6A H6A1 110.9 C7A C6A H6A1 110.9 C5A C6A H6A2 110.9 C7A C6A H6A2 110.9 H6A1 C6A H6A2 108.9 N2A C7A C6A 113.2(2) N2A C7A C3A 112.5(2) C6A C7A C3A 105.7(2) N2A C7A H7A 108.4 C6A C7A H7A 108.4 C3A C7A H7A 108.4 C1A N1A C3A 123.5(2) C1A N1A H1A 118.2 C3A N1A H1A 118.2 O1A C1A N1A 122.4(2) O1A C1A C10A 122.3(2) N1A C1A C10A 115.12(19) C21A C10A C31A 110.54(19) C21A C10A C11A 110.65(18) C31A C10A C11A 108.81(18) C21A C10A C1A 110.26(18) C31A C10A C1A 110.10(18) C11A C10A C1A 106.39(18) C12A C11A C16A 117.6(2) C12A C11A C10A 122.5(2) C16A C11A C10A 119.8(2) C11A C12A C13A 121.5(2) C11A C12A H12A 119.2 C13A C12A H12A 119.2 C14A C13A C12A 120.0(2) C14A C13A H13A 120.0 C12A C13A H13A 120.0 C13A C14A C15A 119.4(2) C13A C14A H14A 120.3 C15A C14A H14A 120.3 C14A C15A C16A 120.3(2) C14A C15A H15A 119.9 C16A C15A H15A 119.9 C15A C16A C11A 121.1(2) C15A C16A H16A 119.4 C11A C16A H16A 119.4 C26A C21A C22A 118.0(2) C26A C21A C10A 122.3(2) C22A C21A C10A 119.7(2) C23A C22A C21A 121.4(2) C23A C22A H22A 119.3 C21A C22A H22A 119.3 C22A C23A C24A 119.8(2) C22A C23A H23A 120.1 C24A C23A H23A 120.1 C25A C24A C23A 119.7(2) C25A C24A H24A 120.2 C23A C24A H24A 120.2 C24A C25A C26A 120.5(2) C24A C25A H25A 119.7 C26A C25A H25A 119.7 C21A C26A C25A 120.6(2) C21A C26A H26A 119.7 C25A C26A H26A 119.7 C36A C31A C32A 118.0(2) C36A C31A C10A 122.4(2) C32A C31A C10A 119.5(2) C31A C32A C33A 121.2(3) C31A C32A H32A 119.4 C33A C32A H32A 119.4 C34A C33A C32A 120.1(3) C34A C33A H33A 119.9 C32A C33A H33A 119.9 C35A C34A C33A 119.1(2) C35A C34A H34A 120.4 C33A C34A H34A 120.4 C34A C35A C36A 120.9(3) C34A C35A H35A 119.6 C36A C35A H35A 119.6 C31A C36A C35A 120.6(2) C31A C36A H36A 119.7 C35A C36A H36A 119.7 C2A N2A C7A 124.6(2) C2A N2A H2A 117.7 C7A N2A H2A 117.7 O2A C2A N2A 122.8(2) O2A C2A C20A 123.6(2) N2A C2A C20A 113.65(19) C51A C20A C61A 112.03(19) C51A C20A C41A 113.38(19) C61A C20A C41A 106.03(19) C51A C20A C2A 106.16(19) C61A C20A C2A 110.94(19) C41A C20A C2A 108.31(19) C42A C41A C46A 118.3(2) C42A C41A C20A 123.2(2) C46A C41A C20A 118.5(2) C41A C42A C43A 120.5(2) C41A C42A H42A 119.8 C43A C42A H42A 119.8 C44A C43A C42A 120.5(3) C44A C43A H43A 119.7 C42A C43A H43A 119.7 C45A C44A C43A 119.5(3) C45A C44A H44A 120.2 C43A C44A H44A 120.2 C44A C45A C46A 120.3(3) C44A C45A H45A 119.8 C46A C45A H45A 119.8 C45A C46A C41A 120.8(3) C45A C46A H46A 119.6 C41A C46A H46A 119.6 C56A C51A C52A 117.3(2) C56A C51A C20A 125.0(2) C52A C51A C20A 117.5(2) C53A C52A C51A 121.4(2) C53A C52A H52A 119.3 C51A C52A H52A 119.3 C54A C53A C52A 120.3(3) C54A C53A H53A 119.9 C52A C53A H53A 119.9 C55A C54A C53A 119.3(3) C55A C54A H54A 120.3 C53A C54A H54A 120.3 C54A C55A C56A 120.8(2) C54A C55A H55A 119.6 C56A C55A H55A 119.6 C51A C56A C55A 120.9(3) C51A C56A H56A 119.5 C55A C56A H56A 119.5 C66A C61A C62A 118.3(2) C66A C61A C20A 122.6(2) C62A C61A C20A 118.8(2) C63A C62A C61A 121.0(3) C63A C62A H62A 119.5 C61A C62A H62A 119.5 C62A C63A C64A 120.3(3) C62A C63A H63A 119.9 C64A C63A H63A 119.9 C65A C64A C63A 119.3(3) C65A C64A H64A 120.3 C63A C64A H64A 120.3 C64A C65A C66A 120.7(3) C64A C65A H65A 119.7 C66A C65A H65A 119.7 C61A C66A C65A 120.4(3) C61A C66A H66A 119.8 C65A C66A H66A 119.8 N1B C3B C4B 115.3(2) N1B C3B C7B 111.96(19) C4B C3B C7B 103.8(2) N1B C3B H3B 108.5 C4B C3B H3B 108.5 C7B C3B H3B 108.5 C3B C4B C5B 101.9(2) C3B C4B H4B1 111.4 C5B C4B H4B1 111.4 C3B C4B H4B2 111.4 C5B C4B H4B2 111.4 H4B1 C4B H4B2 109.2 C6B C5B C4B 103.2(2) C6B C5B H5B1 111.1 C4B C5B H5B1 111.1 C6B C5B H5B2 111.1 C4B C5B H5B2 111.1 H5B1 C5B H5B2 109.1 C5B C6B C7B 106.4(2) C5B C6B H6B1 110.5 C7B C6B H6B1 110.5 C5B C6B H6B2 110.5 C7B C6B H6B2 110.5 H6B1 C6B H6B2 108.6 N2B C7B C3B 112.4(2) N2B C7B C6B 111.9(2) C3B C7B C6B 105.2(2) N2B C7B H7B 109.1 C3B C7B H7B 109.1 C6B C7B H7B 109.1 C1B N1B C3B 120.7(2) C1B N1B H1B 119.7 C3B N1B H1B 119.7 O1B C1B N1B 121.4(2) O1B C1B C10B 120.2(2) N1B C1B C10B 118.4(2) C31B C10B C21B 111.19(18) C31B C10B C11B 107.51(19) C21B C10B C11B 111.0(2) C31B C10B C1B 113.42(19) C21B C10B C1B 103.92(19) C11B C10B C1B 109.86(18) C12B C11B C16B 117.9(2) C12B C11B C10B 123.1(2) C16B C11B C10B 118.9(2) C11B C12B C13B 120.3(3) C11B C12B H12B 119.8 C13B C12B H12B 119.8 C14B C13B C12B 121.0(3) C14B C13B H13B 119.5 C12B C13B H13B 119.5 C13B C14B C15B 119.2(3) C13B C14B H14B 120.4 C15B C14B H14B 120.4 C14B C15B C16B 120.0(3) C14B C15B H15B 120.0 C16B C15B H15B 120.0 C15B C16B C11B 121.5(3) C15B C16B H16B 119.3 C11B C16B H16B 119.3 C26B C21B C22B 118.3(3) C26B C21B C10B 123.3(2) C22B C21B C10B 118.4(2) C23B C22B C21B 121.1(3) C23B C22B H22B 119.5 C21B C22B H22B 119.5 C24B C23B C22B 119.8(3) C24B C23B H23B 120.1 C22B C23B H23B 120.1 C25B C24B C23B 119.5(3) C25B C24B H24B 120.3 C23B C24B H24B 120.3 C24B C25B C26B 120.8(3) C24B C25B H25B 119.6 C26B C25B H25B 119.6 C21B C26B C25B 120.6(3) C21B C26B H26B 119.7 C25B C26B H26B 119.7 C36B C31B C32B 117.6(2) C36B C31B C10B 122.5(2) C32B C31B C10B 119.7(2) C33B C32B C31B 121.1(2) C33B C32B H32B 119.4 C31B C32B H32B 119.4 C34B C33B C32B 120.1(2) C34B C33B H33B 119.9 C32B C33B H33B 119.9 C33B C34B C35B 120.0(2) C33B C34B H34B 120.0 C35B C34B H34B 120.0 C34B C35B C36B 119.5(2) C34B C35B H35B 120.3 C36B C35B H35B 120.3 C35B C36B C31B 121.7(2) C35B C36B H36B 119.2 C31B C36B H36B 119.2 C2B N2B C7B 123.6(2) C2B N2B H2B 118.2 C7B N2B H2B 118.2 O2B C2B N2B 122.5(2) O2B C2B C20B 122.5(2) N2B C2B C20B 114.96(19) C51B C20B C61B 110.70(18) C51B C20B C41B 110.14(18) C61B C20B C41B 109.29(18) C51B C20B C2B 110.17(18) C61B C20B C2B 109.55(18) C41B C20B C2B 106.91(18) C42B C41B C46B 118.2(2) C42B C41B C20B 122.3(2) C46B C41B C20B 119.4(2) C41B C42B C43B 121.0(2) C41B C42B H42B 119.5 C43B C42B H42B 119.5 C44B C43B C42B 120.3(3) C44B C43B H43B 119.8 C42B C43B H43B 119.8 C43B C44B C45B 119.4(2) C43B C44B H44B 120.3 C45B C44B H44B 120.3 C44B C45B C46B 120.3(3) C44B C45B H45B 119.8 C46B C45B H45B 119.8 C41B C46B C45B 120.7(2) C41B C46B H46B 119.7 C45B C46B H46B 119.7 C56B C51B C52B 117.7(2) C56B C51B C20B 123.0(2) C52B C51B C20B 119.4(2) C53B C52B C51B 121.2(2) C53B C52B H52B 119.4 C51B C52B H52B 119.4 C52B C53B C54B 120.1(2) C52B C53B H53B 120.0 C54B C53B H53B 120.0 C55B C54B C53B 119.3(2) C55B C54B H54B 120.4 C53B C54B H54B 120.4 C54B C55B C56B 120.8(2) C54B C55B H55B 119.6 C56B C55B H55B 119.6 C55B C56B C51B 120.9(2) C55B C56B H56B 119.6 C51B C56B H56B 119.6 C66B C61B C62B 117.7(2) C66B C61B C20B 122.9(2) C62B C61B C20B 119.3(2) C63B C62B C61B 121.3(2) C63B C62B H62B 119.3 C61B C62B H62B 119.3 C64B C63B C62B 120.5(2) C64B C63B H63B 119.8 C62B C63B H63B 119.8 C65B C64B C63B 118.8(2) C65B C64B H64B 120.6 C63B C64B H64B 120.6 C64B C65B C66B 120.8(2) C64B C65B H65B 119.6 C66B C65B H65B 119.6 C61B C66B C65B 120.9(2) C61B C66B H66B 119.6 C65B C66B H66B 119.6 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C3A N1A 1.466(3) C3A C4A 1.533(3) C3A C7A 1.566(3) C3A H3A 1.0000 C4A C5A 1.517(4) C4A H4A1 0.9900 C4A H4A2 0.9900 C5A C6A 1.522(4) C5A H5A1 0.9900 C5A H5A2 0.9900 C6A C7A 1.531(4) C6A H6A1 0.9900 C6A H6A2 0.9900 C7A N2A 1.457(3) C7A H7A 1.0000 N1A C1A 1.347(3) N1A H1A 0.8800 C1A O1A 1.221(3) C1A C10A 1.569(3) C10A C21A 1.542(3) C10A C31A 1.545(3) C10A C11A 1.551(3) C11A C12A 1.385(3) C11A C16A 1.399(3) C12A C13A 1.394(4) C12A H12A 0.9500 C13A C14A 1.380(4) C13A H13A 0.9500 C14A C15A 1.384(4) C14A H14A 0.9500 C15A C16A 1.388(4) C15A H15A 0.9500 C16A H16A 0.9500 C21A C26A 1.390(3) C21A C22A 1.401(3) C22A C23A 1.381(4) C22A H22A 0.9500 C23A C24A 1.395(4) C23A H23A 0.9500 C24A C25A 1.373(4) C24A H24A 0.9500 C25A C26A 1.398(4) C25A H25A 0.9500 C26A H26A 0.9500 C31A C36A 1.390(3) C31A C32A 1.395(4) C32A C33A 1.395(4) C32A H32A 0.9500 C33A C34A 1.387(4) C33A H33A 0.9500 C34A C35A 1.377(4) C34A H34A 0.9500 C35A C36A 1.399(4) C35A H35A 0.9500 C36A H36A 0.9500 N2A C2A 1.347(3) N2A H2A 0.8800 C2A O2A 1.220(3) C2A C20A 1.568(3) C20A C51A 1.535(3) C20A C61A 1.544(3) C20A C41A 1.545(3) C41A C42A 1.382(4) C41A C46A 1.406(4) C42A C43A 1.400(4) C42A H42A 0.9500 C43A C44A 1.380(4) C43A H43A 0.9500 C44A C45A 1.380(5) C44A H44A 0.9500 C45A C46A 1.386(4) C45A H45A 0.9500 C46A H46A 0.9500 C51A C56A 1.387(3) C51A C52A 1.402(4) C52A C53A 1.382(4) C52A H52A 0.9500 C53A C54A 1.378(4) C53A H53A 0.9500 C54A C55A 1.371(5) C54A H54A 0.9500 C55A C56A 1.392(4) C55A H55A 0.9500 C56A H56A 0.9500 C61A C66A 1.384(4) C61A C62A 1.396(4) C62A C63A 1.381(4) C62A H62A 0.9500 C63A C64A 1.386(5) C63A H63A 0.9500 C64A C65A 1.371(5) C64A H64A 0.9500 C65A C66A 1.399(4) C65A H65A 0.9500 C66A H66A 0.9500 C3B N1B 1.453(3) C3B C4B 1.525(4) C3B C7B 1.540(3) C3B H3B 1.0000 C4B C5B 1.529(4) C4B H4B1 0.9900 C4B H4B2 0.9900 C5B C6B 1.510(4) C5B H5B1 0.9900 C5B H5B2 0.9900 C6B C7B 1.540(4) C6B H6B1 0.9900 C6B H6B2 0.9900 C7B N2B 1.458(3) C7B H7B 1.0000 N1B C1B 1.349(3) N1B H1B 0.8800 C1B O1B 1.223(3) C1B C10B 1.562(3) C10B C31B 1.541(3) C10B C21B 1.547(3) C10B C11B 1.552(3) C11B C12B 1.385(4) C11B C16B 1.393(4) C12B C13B 1.391(4) C12B H12B 0.9500 C13B C14B 1.375(5) C13B H13B 0.9500 C14B C15B 1.377(5) C14B H14B 0.9500 C15B C16B 1.384(4) C15B H15B 0.9500 C16B H16B 0.9500 C21B C26B 1.385(4) C21B C22B 1.393(4) C22B C23B 1.393(4) C22B H22B 0.9500 C23B C24B 1.387(5) C23B H23B 0.9500 C24B C25B 1.374(5) C24B H24B 0.9500 C25B C26B 1.394(4) C25B H25B 0.9500 C26B H26B 0.9500 C31B C36B 1.394(3) C31B C32B 1.399(4) C32B C33B 1.391(3) C32B H32B 0.9500 C33B C34B 1.382(4) C33B H33B 0.9500 C34B C35B 1.389(4) C34B H34B 0.9500 C35B C36B 1.391(4) C35B H35B 0.9500 C36B H36B 0.9500 N2B C2B 1.346(3) N2B H2B 0.8800 C2B O2B 1.210(3) C2B C20B 1.573(3) C20B C51B 1.541(3) C20B C61B 1.544(3) C20B C41B 1.551(3) C41B C42B 1.382(4) C41B C46B 1.394(3) C42B C43B 1.398(4) C42B H42B 0.9500 C43B C44B 1.376(4) C43B H43B 0.9500 C44B C45B 1.380(4) C44B H44B 0.9500 C45B C46B 1.395(4) C45B H45B 0.9500 C46B H46B 0.9500 C51B C56B 1.392(3) C51B C52B 1.404(3) C52B C53B 1.381(3) C52B H52B 0.9500 C53B C54B 1.393(4) C53B H53B 0.9500 C54B C55B 1.374(4) C54B H54B 0.9500 C55B C56B 1.388(4) C55B H55B 0.9500 C56B H56B 0.9500 C61B C66B 1.390(3) C61B C62B 1.397(3) C62B C63B 1.389(4) C62B H62B 0.9500 C63B C64B 1.388(4) C63B H63B 0.9500 C64B C65B 1.380(4) C64B H64B 0.9500 C65B C66B 1.399(4) C65B H65B 0.9500 C66B H66B 0.9500 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 N1A C3A C4A C5A -91.9(2) C7A C3A C4A C5A 27.2(2) C3A C4A C5A C6A -42.6(2) C4A C5A C6A C7A 41.2(3) C5A C6A C7A N2A -147.8(2) C5A C6A C7A C3A -24.2(3) N1A C3A C7A N2A -117.7(2) C4A C3A C7A N2A 122.2(2) N1A C3A C7A C6A 118.3(2) C4A C3A C7A C6A -1.8(2) C4A C3A N1A C1A -120.1(2) C7A C3A N1A C1A 124.2(2) C3A N1A C1A O1A 1.4(4) C3A N1A C1A C10A -174.2(2) O1A C1A C10A C21A 156.1(2) N1A C1A C10A C21A -28.3(3) O1A C1A C10A C31A 33.9(3) N1A C1A C10A C31A -150.6(2) O1A C1A C10A C11A -83.9(3) N1A C1A C10A C11A 91.7(2) C21A C10A C11A C12A 93.4(3) C31A C10A C11A C12A -145.0(2) C1A C10A C11A C12A -26.4(3) C21A C10A C11A C16A -83.7(3) C31A C10A C11A C16A 37.9(3) C1A C10A C11A C16A 156.5(2) C16A C11A C12A C13A 1.1(4) C10A C11A C12A C13A -176.0(2) C11A C12A C13A C14A -0.9(4) C12A C13A C14A C15A 1.0(4) C13A C14A C15A C16A -1.3(4) C14A C15A C16A C11A 1.6(4) C12A C11A C16A C15A -1.5(4) C10A C11A C16A C15A 175.7(2) C31A C10A C21A C26A -107.2(2) C11A C10A C21A C26A 13.4(3) C1A C10A C21A C26A 130.8(2) C31A C10A C21A C22A 71.2(3) C11A C10A C21A C22A -168.2(2) C1A C10A C21A C22A -50.8(3) C26A C21A C22A C23A -1.2(4) C10A C21A C22A C23A -179.6(2) C21A C22A C23A C24A 1.4(4) C22A C23A C24A C25A 0.3(4) C23A C24A C25A C26A -2.2(4) C22A C21A C26A C25A -0.7(3) C10A C21A C26A C25A 177.7(2) C24A C25A C26A C21A 2.4(4) C21A C10A C31A C36A 4.5(3) C11A C10A C31A C36A -117.2(2) C1A C10A C31A C36A 126.6(2) C21A C10A C31A C32A -179.7(2) C11A C10A C31A C32A 58.6(3) C1A C10A C31A C32A -57.6(3) C36A C31A C32A C33A -2.0(3) C10A C31A C32A C33A -178.0(2) C31A C32A C33A C34A 1.3(4) C32A C33A C34A C35A 0.5(4) C33A C34A C35A C36A -1.5(4) C32A C31A C36A C35A 1.0(3) C10A C31A C36A C35A 176.9(2) C34A C35A C36A C31A 0.8(4) C6A C7A N2A C2A -128.7(3) C3A C7A N2A C2A 111.6(3) C7A N2A C2A O2A 4.4(4) C7A N2A C2A C20A -173.6(2) O2A C2A C20A C51A 138.6(2) N2A C2A C20A C51A -43.5(3) O2A C2A C20A C61A 16.6(3) N2A C2A C20A C61A -165.4(2) O2A C2A C20A C41A -99.4(3) N2A C2A C20A C41A 78.6(2) C51A C20A C41A C42A 115.4(2) C61A C20A C41A C42A -121.2(2) C2A C20A C41A C42A -2.1(3) C51A C20A C41A C46A -66.1(3) C61A C20A C41A C46A 57.2(3) C2A C20A C41A C46A 176.3(2) C46A C41A C42A C43A 2.5(4) C20A C41A C42A C43A -179.1(2) C41A C42A C43A C44A -0.1(4) C42A C43A C44A C45A -1.8(4) C43A C44A C45A C46A 1.1(5) C44A C45A C46A C41A 1.4(5) C42A C41A C46A C45A -3.2(4) C20A C41A C46A C45A 178.3(2) C61A C20A C51A C56A -118.1(3) C41A C20A C51A C56A 1.9(3) C2A C20A C51A C56A 120.6(2) C61A C20A C51A C52A 67.2(3) C41A C20A C51A C52A -172.8(2) C2A C20A C51A C52A -54.0(3) C56A C51A C52A C53A -0.7(4) C20A C51A C52A C53A 174.4(2) C51A C52A C53A C54A 0.9(4) C52A C53A C54A C55A -0.5(4) C53A C54A C55A C56A -0.2(4) C52A C51A C56A C55A 0.0(4) C20A C51A C56A C55A -174.7(2) C54A C55A C56A C51A 0.5(4) C51A C20A C61A C66A 11.2(3) C41A C20A C61A C66A -113.0(3) C2A C20A C61A C66A 129.6(2) C51A C20A C61A C62A -174.8(2) C41A C20A C61A C62A 61.1(3) C2A C20A C61A C62A -56.3(3) C66A C61A C62A C63A -2.1(4) C20A C61A C62A C63A -176.4(2) C61A C62A C63A C64A 0.5(4) C62A C63A C64A C65A 1.6(5) C63A C64A C65A C66A -1.9(5) C62A C61A C66A C65A 1.7(4) C20A C61A C66A C65A 175.8(2) C64A C65A C66A C61A 0.3(4) N1B C3B C4B C5B -163.6(2) C7B C3B C4B C5B -40.8(3) C3B C4B C5B C6B 43.4(3) C4B C5B C6B C7B -29.3(3) N1B C3B C7B N2B -90.2(2) C4B C3B C7B N2B 144.9(2) N1B C3B C7B C6B 147.8(2) C4B C3B C7B C6B 22.8(3) C5B C6B C7B N2B -118.3(3) C5B C6B C7B C3B 4.1(3) C4B C3B N1B C1B -83.1(3) C7B C3B N1B C1B 158.6(2) C3B N1B C1B O1B -3.3(4) C3B N1B C1B C10B 176.0(2) O1B C1B C10B C31B 173.8(2) N1B C1B C10B C31B -5.5(3) O1B C1B C10B C21B 52.9(3) N1B C1B C10B C21B -126.4(2) O1B C1B C10B C11B -65.9(3) N1B C1B C10B C11B 114.8(2) C31B C10B C11B C12B 146.1(2) C21B C10B C11B C12B -92.1(3) C1B C10B C11B C12B 22.3(3) C31B C10B C11B C16B -36.1(3) C21B C10B C11B C16B 85.6(3) C1B C10B C11B C16B -160.0(2) C16B C11B C12B C13B 0.2(4) C10B C11B C12B C13B 177.9(2) C11B C12B C13B C14B 0.0(4) C12B C13B C14B C15B -0.2(5) C13B C14B C15B C16B 0.3(5) C14B C15B C16B C11B -0.2(5) C12B C11B C16B C15B 0.0(4) C10B C11B C16B C15B -177.9(3) C31B C10B C21B C26B 104.9(3) C11B C10B C21B C26B -14.7(3) C1B C10B C21B C26B -132.7(2) C31B C10B C21B C22B -73.7(3) C11B C10B C21B C22B 166.7(2) C1B C10B C21B C22B 48.7(3) C26B C21B C22B C23B -0.6(4) C10B C21B C22B C23B 178.1(2) C21B C22B C23B C24B 0.0(4) C22B C23B C24B C25B 0.2(4) C23B C24B C25B C26B 0.3(4) C22B C21B C26B C25B 1.0(3) C10B C21B C26B C25B -177.5(2) C24B C25B C26B C21B -0.9(4) C21B C10B C31B C36B -3.9(3) C11B C10B C31B C36B 117.8(2) C1B C10B C31B C36B -120.6(2) C21B C10B C31B C32B -178.7(2) C11B C10B C31B C32B -57.1(3) C1B C10B C31B C32B 64.6(3) C36B C31B C32B C33B 0.0(4) C10B C31B C32B C33B 175.1(2) C31B C32B C33B C34B -1.6(4) C32B C33B C34B C35B 2.1(4) C33B C34B C35B C36B -1.0(4) C34B C35B C36B C31B -0.6(4) C32B C31B C36B C35B 1.1(4) C10B C31B C36B C35B -173.8(2) C3B C7B N2B C2B 123.6(2) C6B C7B N2B C2B -118.2(3) C7B N2B C2B O2B -6.9(4) C7B N2B C2B C20B 176.1(2) O2B C2B C20B C51B 155.3(2) N2B C2B C20B C51B -27.7(3) O2B C2B C20B C61B 33.3(3) N2B C2B C20B C61B -149.7(2) O2B C2B C20B C41B -85.0(3) N2B C2B C20B C41B 92.0(2) C51B C20B C41B C42B 90.4(3) C61B C20B C41B C42B -147.8(2) C2B C20B C41B C42B -29.3(3) C51B C20B C41B C46B -86.1(3) C61B C20B C41B C46B 35.7(3) C2B C20B C41B C46B 154.2(2) C46B C41B C42B C43B 1.0(4) C20B C41B C42B C43B -175.5(2) C41B C42B C43B C44B -0.7(4) C42B C43B C44B C45B 0.4(4) C43B C44B C45B C46B -0.4(4) C42B C41B C46B C45B -1.0(4) C20B C41B C46B C45B 175.6(2) C44B C45B C46B C41B 0.7(4) C61B C20B C51B C56B -110.1(2) C41B C20B C51B C56B 10.9(3) C2B C20B C51B C56B 128.6(2) C61B C20B C51B C52B 69.2(3) C41B C20B C51B C52B -169.8(2) C2B C20B C51B C52B -52.1(3) C56B C51B C52B C53B -0.8(3) C20B C51B C52B C53B 180.0(2) C51B C52B C53B C54B 1.3(4) C52B C53B C54B C55B -0.7(4) C53B C54B C55B C56B -0.4(4) C54B C55B C56B C51B 0.9(4) C52B C51B C56B C55B -0.3(4) C20B C51B C56B C55B 178.9(2) C51B C20B C61B C66B 3.3(3) C41B C20B C61B C66B -118.2(2) C2B C20B C61B C66B 125.0(2) C51B C20B C61B C62B 179.5(2) C41B C20B C61B C62B 58.0(3) C2B C20B C61B C62B -58.8(3) C66B C61B C62B C63B -1.1(4) C20B C61B C62B C63B -177.5(2) C61B C62B C63B C64B 0.5(4) C62B C63B C64B C65B 0.7(4) C63B C64B C65B C66B -1.3(4) C62B C61B C66B C65B 0.5(4) C20B C61B C66B C65B 176.8(2) C64B C65B C66B C61B 0.7(4)