#------------------------------------------------------------------------------ #$Date: 2022-06-24 00:58:45 +0300 (Fri, 24 Jun 2022) $ #$Revision: 276199 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130280.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_7130280 loop_ _publ_author_name 'Wang, Zhen-Hua' 'Wei, Lei' 'Jiao, Ke-Jin' 'Ma, Cong' 'Mei, Tian-Sheng' _publ_section_title ; Nickel-Catalyzed Decarboxylative Cross-Coupling of Indole-3-acetic Acids with Aryl Bromides by Convergent Paired Electrolysis ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D2CC02641D _journal_year 2022 _chemical_absolute_configuration unk _chemical_formula_sum 'C19 H16 N2 O' _chemical_formula_weight 288.34 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2021-12-22 deposited with the CCDC. 2022-06-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.115(3) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 25.192(2) _cell_length_b 5.6061(5) _cell_length_c 33.579(3) _cell_measurement_reflns_used 9898 _cell_measurement_temperature 213(2) _cell_measurement_theta_max 54.344 _cell_measurement_theta_min 4.853 _cell_volume 4453.1(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 213(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0491 _diffrn_reflns_av_unetI/netI 0.0427 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 75235 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.830 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6865 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.290 _exptl_crystal_description prismatic _exptl_crystal_F_000 1824 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.155 _refine_diff_density_min -0.180 _refine_diff_density_rms 0.031 _refine_ls_abs_structure_details ; Flack x determined using 5002 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.6(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1195 _refine_ls_number_reflns 17400 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0446 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.7154P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0950 _refine_ls_wR_factor_ref 0.1086 _reflns_Friedel_coverage 0.806 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 13297 _reflns_number_total 17400 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2cc02641d2.cif _cod_data_source_block mo_d8v211027_0m _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7130280 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.984 _shelx_estimated_absorpt_t_max 0.990 _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_d8v211027_0m_a.res in P2(1) CELL 0.71073 25.1924 5.6061 33.5789 90 110.115 90 ZERR 12 0.0021 0.0005 0.0033 0 0.003 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 228 192 24 12 OMIT -1 0 4 OMIT -2 0 2 OMIT 1 0 2 OMIT -3 0 1 OMIT -22 0 19 OMIT -26 0 23 OMIT -3.00 52.00 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 HTAB C1E N1C HTAB C1D N1_$5 HTAB C1C N1E_$4 HTAB C1B N1B_$3 HTAB C1A N1A_$2 HTAB C1 N1D_$1 HTAB C1E N1C HTAB C1D N1_$5 HTAB C1C N1E_$4 HTAB C1B N1B_$3 HTAB C1A N1A_$2 HTAB C1 N1D_$1 size 0.20 0.15 0.12 wpdb -1 mpla htab conf EQIV $1 x, y-1, z-1 HTAB C1 N1D_$1 EQIV $2 -x+2, y+1/2, -z+2 HTAB C1A N1A_$2 EQIV $3 -x, y-1/2, -z+1 HTAB C1B N1B_$3 EQIV $4 x, y+1, z HTAB C1C N1E_$4 EQIV $5 x, y, z+1 HTAB C1D N1_$5 HTAB C1E N1C HTAB C1 N1D_$1 HTAB C1A N1A_$2 HTAB C1B N1B_$3 HTAB C1C N1E_$4 HTAB C1D N1_$5 HTAB C1E N1C TEMP -60 WGHT 0.041200 0.715400 FVAR 0.15319 O1 4 0.695672 0.063956 0.247233 11.00000 0.04951 0.04006 = 0.04300 -0.00917 0.00835 -0.00630 O1A 4 0.962104 1.093115 0.912001 11.00000 0.05588 0.04757 = 0.04338 -0.00476 0.01735 -0.00381 O1B 4 0.048236 0.076833 0.585131 11.00000 0.06002 0.04048 = 0.04958 -0.00909 0.01802 -0.00350 O1C 4 0.631806 1.087434 0.587097 11.00000 0.04984 0.04357 = 0.03640 -0.00324 0.01126 -0.00145 O1D 4 0.615604 0.568655 1.072615 11.00000 0.05915 0.03909 = 0.03978 0.00417 0.01208 0.00249 O1E 4 0.723286 0.582069 0.759341 11.00000 0.05429 0.04308 = 0.04443 0.00818 0.01288 0.00787 N1 3 0.692851 0.367908 0.204588 11.00000 0.05006 0.05996 = 0.04224 0.00600 0.01046 0.00029 N2 3 0.870515 0.603046 0.530561 11.00000 0.03516 0.04714 = 0.04359 0.00506 0.00803 -0.00262 N1A 3 0.960825 0.800296 0.955790 11.00000 0.06574 0.06713 = 0.04520 0.00416 0.01858 0.00065 N2A 3 0.804982 0.528711 0.630248 11.00000 0.03485 0.05930 = 0.04580 0.00767 0.00922 -0.00475 N1B 3 0.043646 0.388330 0.543606 11.00000 0.06272 0.05746 = 0.04283 0.00221 0.01579 0.00251 N2B 3 0.212838 0.607646 0.869261 11.00000 0.03589 0.05347 = 0.04745 0.01057 0.00721 -0.00195 N1C 3 0.638547 0.773906 0.629011 11.00000 0.05725 0.06191 = 0.03570 0.00308 0.01053 0.00543 N2C 3 0.453111 0.574919 0.303365 11.00000 0.03532 0.05108 = 0.03482 -0.00079 0.01227 -0.00419 N1D 3 0.613177 0.864018 1.115960 11.00000 0.06161 0.05965 = 0.03638 -0.00585 0.01024 0.00097 N2D 3 0.472028 1.150569 0.790806 11.00000 0.03995 0.04167 = 0.03508 -0.00165 0.01330 -0.00052 N1E 3 0.723624 0.282091 0.716675 11.00000 0.05236 0.06929 = 0.04022 -0.00102 0.00992 0.00250 N2E 3 0.869893 0.020704 1.041816 11.00000 0.04073 0.05707 = 0.04605 -0.00487 0.00941 0.00562 C1 1 0.680475 0.150092 0.207313 11.00000 0.04179 0.07318 = 0.03518 -0.00895 0.00756 -0.00384 AFIX 43 H1 2 0.662124 0.056062 0.183340 11.00000 -1.20000 AFIX 0 C2 1 0.718630 0.436578 0.246465 11.00000 0.04656 0.03986 = 0.04243 0.00228 0.00912 -0.00220 AFIX 43 H2 2 0.732562 0.590433 0.255306 11.00000 -1.20000 AFIX 0 C3 1 0.720938 0.254382 0.272460 11.00000 0.02784 0.03026 = 0.03735 -0.00647 0.00869 -0.00311 C4 1 0.742555 0.219774 0.317928 11.00000 0.02885 0.02921 = 0.03890 0.00015 0.01264 0.00312 C5 1 0.778034 0.389332 0.344360 11.00000 0.03508 0.03187 = 0.03938 0.00406 0.01199 -0.00228 AFIX 43 H5 2 0.787571 0.527250 0.332387 11.00000 -1.20000 AFIX 0 C6 1 0.799330 0.358564 0.387609 11.00000 0.03587 0.03354 = 0.03869 -0.00055 0.00925 -0.00191 AFIX 43 H6 2 0.823155 0.475648 0.404703 11.00000 -1.20000 AFIX 0 C7 1 0.786168 0.157193 0.406398 11.00000 0.03842 0.03549 = 0.03893 0.00193 0.01562 0.00640 C8 1 0.750413 -0.011425 0.380083 11.00000 0.04795 0.02889 = 0.04698 0.00712 0.01856 0.00002 AFIX 43 H8 2 0.740699 -0.148489 0.392177 11.00000 -1.20000 AFIX 0 C9 1 0.728990 0.017953 0.336813 11.00000 0.03803 0.03228 = 0.04277 -0.00424 0.01085 -0.00586 AFIX 43 H9 2 0.704994 -0.098916 0.319796 11.00000 -1.20000 AFIX 0 C10 1 0.811416 0.111713 0.453467 11.00000 0.06569 0.04021 = 0.04084 0.00962 0.02256 0.01285 AFIX 23 H10A 2 0.785469 0.008195 0.461569 11.00000 -1.20000 H10B 2 0.846724 0.022950 0.458908 11.00000 -1.20000 AFIX 0 C11 1 0.823888 0.325622 0.481981 11.00000 0.04693 0.04495 = 0.03548 0.00957 0.01348 0.00252 C12 1 0.875611 0.405981 0.506766 11.00000 0.04002 0.05279 = 0.04359 0.01383 0.01326 0.00618 AFIX 43 H12 2 0.910141 0.337967 0.507741 11.00000 -1.20000 AFIX 0 C13 1 0.813532 0.643686 0.520964 11.00000 0.03627 0.04098 = 0.03436 0.00538 0.01126 -0.00413 C14 1 0.786877 0.824192 0.536478 11.00000 0.04950 0.04551 = 0.04016 -0.00257 0.01411 -0.00386 AFIX 43 H14 2 0.807879 0.933353 0.557148 11.00000 -1.20000 AFIX 0 C15 1 0.728690 0.833736 0.520033 11.00000 0.04753 0.05049 = 0.05690 -0.00716 0.02032 0.00035 AFIX 43 H15 2 0.709528 0.951845 0.529668 11.00000 -1.20000 AFIX 0 C16 1 0.697725 0.671418 0.489365 11.00000 0.03500 0.06057 = 0.05648 -0.00042 0.01019 0.00210 AFIX 43 H16 2 0.658112 0.683722 0.478342 11.00000 -1.20000 AFIX 0 C17 1 0.724355 0.492250 0.474857 11.00000 0.04148 0.04632 = 0.04345 -0.00502 0.00831 -0.00474 AFIX 43 H17 2 0.702949 0.381028 0.454793 11.00000 -1.20000 AFIX 0 C18 1 0.783327 0.478570 0.490347 11.00000 0.03974 0.03998 = 0.02945 0.00700 0.00904 0.00026 C19 1 0.916201 0.744893 0.558579 11.00000 0.04375 0.06919 = 0.05845 0.01198 0.00279 -0.01241 AFIX 137 H19A 2 0.911736 0.909566 0.549136 11.00000 -1.50000 H19B 2 0.952047 0.684108 0.558145 11.00000 -1.50000 H19C 2 0.915419 0.736012 0.587221 11.00000 -1.50000 AFIX 0 C1A 1 0.974560 1.014519 0.952388 11.00000 0.05713 0.06077 = 0.04155 -0.00403 0.01405 0.00717 AFIX 43 H1A 2 0.992079 1.111817 0.976078 11.00000 -1.20000 AFIX 0 C2A 1 0.936802 0.723365 0.913724 11.00000 0.06437 0.05287 = 0.04602 0.00042 0.02096 -0.00998 AFIX 43 H2A 2 0.922220 0.569690 0.905504 11.00000 -1.20000 AFIX 0 C3A 1 0.937437 0.899180 0.886711 11.00000 0.03741 0.03576 = 0.04390 -0.00369 0.01913 -0.00106 C4A 1 0.918882 0.930550 0.841278 11.00000 0.03508 0.03358 = 0.04174 0.00018 0.01923 0.00433 C5A 1 0.885706 0.753438 0.815070 11.00000 0.03922 0.03200 = 0.04636 0.00339 0.02007 0.00153 AFIX 43 H5A 2 0.876221 0.615692 0.827119 11.00000 -1.20000 AFIX 0 C6A 1 0.866783 0.780062 0.771486 11.00000 0.04550 0.03407 = 0.04608 0.00015 0.01893 0.00510 AFIX 43 H6A 2 0.844603 0.659627 0.754135 11.00000 -1.20000 AFIX 0 C7A 1 0.880210 0.983741 0.752898 11.00000 0.04917 0.03211 = 0.04446 0.00592 0.02487 0.01221 C8A 1 0.913850 1.153977 0.779226 11.00000 0.05910 0.03198 = 0.05281 0.00471 0.03078 -0.00013 AFIX 43 H8A 2 0.924146 1.290169 0.767253 11.00000 -1.20000 AFIX 0 C9A 1 0.932736 1.129642 0.822572 11.00000 0.04892 0.03195 = 0.04938 -0.00212 0.02219 -0.00188 AFIX 43 H9A 2 0.955342 1.249726 0.839722 11.00000 -1.20000 AFIX 0 C10A 1 0.856797 1.029034 0.705718 11.00000 0.06802 0.04557 = 0.04657 0.00712 0.02549 0.01283 AFIX 23 H10C 2 0.820756 1.113543 0.699253 11.00000 -1.20000 H10D 2 0.882841 1.135972 0.698424 11.00000 -1.20000 AFIX 0 C11A 1 0.847160 0.814950 0.677662 11.00000 0.04767 0.04263 = 0.03485 0.01020 0.01752 0.01089 C12A 1 0.796946 0.718966 0.652650 11.00000 0.04371 0.05221 = 0.05438 0.01342 0.02503 0.01451 AFIX 43 H12A 2 0.761295 0.777109 0.651110 11.00000 -1.20000 AFIX 0 C13A 1 0.861890 0.488783 0.640549 11.00000 0.03740 0.03808 = 0.03539 0.00655 0.01206 0.00087 C14A 1 0.891359 0.318344 0.627126 11.00000 0.05279 0.04248 = 0.04676 -0.00857 0.01972 -0.00996 AFIX 43 H14A 2 0.872398 0.204184 0.606678 11.00000 -1.20000 AFIX 0 C15A 1 0.948929 0.320394 0.644435 11.00000 0.05422 0.04710 = 0.05812 -0.00095 0.02853 0.00596 AFIX 43 H15A 2 0.969679 0.204763 0.635743 11.00000 -1.20000 AFIX 0 C16A 1 0.977961 0.489246 0.674695 11.00000 0.03689 0.05623 = 0.05599 -0.00315 0.01684 0.00122 AFIX 43 H16A 2 1.017635 0.483880 0.686226 11.00000 -1.20000 AFIX 0 C17A 1 0.949154 0.663164 0.687798 11.00000 0.04061 0.04340 = 0.04338 -0.00304 0.01070 -0.00470 AFIX 43 H17A 2 0.968819 0.777678 0.707912 11.00000 -1.20000 AFIX 0 C18A 1 0.889814 0.666827 0.670610 11.00000 0.04060 0.03598 = 0.03150 0.00397 0.01382 -0.00030 C19A 1 0.760890 0.379301 0.601601 11.00000 0.04441 0.06762 = 0.06712 0.01246 0.00235 -0.01970 AFIX 137 H19D 2 0.724200 0.449785 0.597417 11.00000 -1.50000 H19E 2 0.762545 0.221426 0.613791 11.00000 -1.50000 H19F 2 0.766591 0.367292 0.574536 11.00000 -1.50000 AFIX 0 C1B 1 0.030356 0.170570 0.545513 11.00000 0.05342 0.07045 = 0.04415 -0.00924 0.01597 0.00102 AFIX 43 H1B 2 0.009790 0.081922 0.521373 11.00000 -1.20000 AFIX 0 C2B 1 0.072558 0.450788 0.585486 11.00000 0.05922 0.04443 = 0.04114 0.00246 0.01664 -0.00154 AFIX 43 H2B 2 0.087783 0.602414 0.594686 11.00000 -1.20000 AFIX 0 C3B 1 0.075572 0.262665 0.610923 11.00000 0.03599 0.03529 = 0.04214 -0.00340 0.01822 0.00027 C4B 1 0.098770 0.221286 0.656247 11.00000 0.03365 0.02898 = 0.04244 0.00174 0.01900 0.00816 C5B 1 0.134484 0.389556 0.682946 11.00000 0.03772 0.03524 = 0.04406 0.00564 0.01811 0.00217 AFIX 43 H5B 2 0.144644 0.527172 0.671265 11.00000 -1.20000 AFIX 0 C6B 1 0.154919 0.356298 0.726046 11.00000 0.04184 0.03303 = 0.04322 0.00406 0.01563 0.00811 AFIX 43 H6B 2 0.178311 0.473422 0.743470 11.00000 -1.20000 AFIX 0 C7B 1 0.141746 0.152600 0.744555 11.00000 0.05207 0.03719 = 0.04135 0.00779 0.02453 0.01506 C8B 1 0.106378 -0.014179 0.717749 11.00000 0.05963 0.03043 = 0.05303 0.00988 0.02939 0.00614 AFIX 43 H8B 2 0.096491 -0.152180 0.729492 11.00000 -1.20000 AFIX 0 C9B 1 0.085394 0.016801 0.674492 11.00000 0.05019 0.03057 = 0.05110 -0.00196 0.02456 0.00083 AFIX 43 H9B 2 0.061928 -0.100387 0.657143 11.00000 -1.20000 AFIX 0 C10B 1 0.165620 0.110821 0.791794 11.00000 0.07397 0.04482 = 0.04445 0.01433 0.02917 0.01983 AFIX 23 H10E 2 0.140611 -0.001099 0.799206 11.00000 -1.20000 H10F 2 0.202357 0.032062 0.798268 11.00000 -1.20000 AFIX 0 C11B 1 0.173642 0.323783 0.820105 11.00000 0.05005 0.04498 = 0.04160 0.00970 0.02121 0.00808 C12B 1 0.222345 0.412060 0.847044 11.00000 0.04222 0.06036 = 0.05333 0.02263 0.02016 0.01326 AFIX 43 H12B 2 0.258283 0.349697 0.850460 11.00000 -1.20000 AFIX 0 C13B 1 0.155378 0.640434 0.855736 11.00000 0.03770 0.04170 = 0.03641 0.00875 0.01195 -0.00182 C14B 1 0.124951 0.818110 0.868071 11.00000 0.05651 0.04233 = 0.04447 -0.00124 0.01862 -0.00225 AFIX 43 H14B 2 0.143182 0.930870 0.889032 11.00000 -1.20000 AFIX 0 C15B 1 0.067506 0.819820 0.848196 11.00000 0.05166 0.04829 = 0.05976 -0.00744 0.02216 0.00179 AFIX 43 H15B 2 0.045721 0.935480 0.855815 11.00000 -1.20000 AFIX 0 C16B 1 0.040739 0.653605 0.816928 11.00000 0.03588 0.06414 = 0.05445 0.00205 0.01209 0.00454 AFIX 43 H16B 2 0.001302 0.660939 0.803549 11.00000 -1.20000 AFIX 0 C17B 1 0.070975 0.477707 0.805118 11.00000 0.04252 0.05237 = 0.04391 -0.00393 0.01118 -0.00655 AFIX 43 H17B 2 0.052321 0.364523 0.784371 11.00000 -1.20000 AFIX 0 C18B 1 0.129562 0.471476 0.824541 11.00000 0.04194 0.04001 = 0.03167 0.00750 0.01299 0.00212 C19B 1 0.255107 0.755497 0.899475 11.00000 0.05251 0.07551 = 0.06336 0.01818 -0.00345 -0.01905 AFIX 137 H19G 2 0.251981 0.917916 0.888956 11.00000 -1.50000 H19H 2 0.292498 0.694087 0.903164 11.00000 -1.50000 H19I 2 0.249088 0.753284 0.926493 11.00000 -1.50000 AFIX 0 C1C 1 0.650017 0.996183 0.626711 11.00000 0.05007 0.05210 = 0.03534 -0.00276 0.01003 0.00659 AFIX 43 H1C 2 0.669545 1.087758 0.650740 11.00000 -1.20000 AFIX 0 C2C 1 0.609228 0.711107 0.587089 11.00000 0.05594 0.04288 = 0.03771 0.00128 0.01192 -0.00246 AFIX 43 H2C 2 0.594527 0.558519 0.578060 11.00000 -1.20000 AFIX 0 C3C 1 0.604861 0.898977 0.561315 11.00000 0.03580 0.03538 = 0.03731 -0.00373 0.01377 0.00279 C4C 1 0.581220 0.942573 0.515982 11.00000 0.03486 0.03078 = 0.03568 -0.00145 0.01453 0.00410 C5C 1 0.544766 0.774242 0.489832 11.00000 0.04041 0.02749 = 0.03997 0.00365 0.01800 -0.00020 AFIX 43 H5C 2 0.535350 0.636198 0.501841 11.00000 -1.20000 AFIX 0 C6C 1 0.522435 0.808515 0.446550 11.00000 0.04567 0.03606 = 0.03489 -0.00019 0.01641 -0.00006 AFIX 43 H6C 2 0.498073 0.693250 0.429366 11.00000 -1.20000 AFIX 0 C7C 1 0.535593 1.012028 0.428036 11.00000 0.04655 0.03080 = 0.03616 0.00228 0.02020 0.00737 C8C 1 0.571988 1.177915 0.454371 11.00000 0.05335 0.02957 = 0.04805 0.00229 0.02699 -0.00092 AFIX 43 H8C 2 0.581555 1.315581 0.442349 11.00000 -1.20000 AFIX 0 C9C 1 0.594345 1.146087 0.497484 11.00000 0.04396 0.02967 = 0.04382 -0.00203 0.01598 -0.00267 AFIX 43 H9C 2 0.618587 1.262035 0.514567 11.00000 -1.20000 AFIX 0 C10C 1 0.510844 1.063369 0.380879 11.00000 0.05775 0.03688 = 0.03711 0.00229 0.01877 0.00673 AFIX 23 H10G 2 0.475445 1.151591 0.375342 11.00000 -1.20000 H10H 2 0.537035 1.167847 0.373248 11.00000 -1.20000 AFIX 0 C11C 1 0.499003 0.849258 0.352306 11.00000 0.04469 0.04004 = 0.02684 0.00648 0.01328 0.00795 C12C 1 0.447372 0.765365 0.326515 11.00000 0.04287 0.05245 = 0.03920 0.00678 0.02088 0.00782 AFIX 43 H12C 2 0.412478 0.831524 0.325085 11.00000 -1.20000 AFIX 0 C13C 1 0.509675 0.523824 0.314143 11.00000 0.03648 0.03906 = 0.02645 0.00548 0.01095 -0.00362 C14C 1 0.537063 0.351392 0.299392 11.00000 0.04974 0.03724 = 0.03824 -0.00791 0.01808 -0.00821 AFIX 43 H14C 2 0.516630 0.244117 0.278130 11.00000 -1.20000 AFIX 0 C15C 1 0.595213 0.339553 0.316526 11.00000 0.04497 0.04703 = 0.05129 -0.00250 0.02205 0.00617 AFIX 43 H15C 2 0.614560 0.220862 0.307194 11.00000 -1.20000 AFIX 0 C16C 1 0.625865 0.502132 0.347676 11.00000 0.03750 0.05295 = 0.05373 -0.00107 0.01477 0.00488 AFIX 43 H16C 2 0.665470 0.489986 0.358938 11.00000 -1.20000 AFIX 0 C17C 1 0.599251 0.678983 0.362111 11.00000 0.03934 0.04580 = 0.03536 -0.00201 0.00798 -0.00220 AFIX 43 H17C 2 0.620188 0.787252 0.382984 11.00000 -1.20000 AFIX 0 C18C 1 0.540052 0.694022 0.344931 11.00000 0.03623 0.03584 = 0.02855 0.00356 0.01149 -0.00044 C19C 1 0.408053 0.432197 0.274252 11.00000 0.04129 0.05961 = 0.04775 -0.00124 0.01148 -0.01527 AFIX 137 H19J 2 0.415162 0.411380 0.247849 11.00000 -1.50000 H19K 2 0.372147 0.512748 0.268697 11.00000 -1.50000 H19L 2 0.406842 0.277408 0.286820 11.00000 -1.50000 AFIX 0 C1D 1 0.627657 0.646585 1.112929 11.00000 0.05249 0.06506 = 0.03502 0.00130 0.00956 -0.00463 AFIX 43 H1D 2 0.645140 0.549910 1.136713 11.00000 -1.20000 AFIX 0 C2D 1 0.589542 0.939493 1.074431 11.00000 0.06177 0.04312 = 0.04053 -0.00449 0.01428 0.00180 AFIX 43 H2D 2 0.574931 1.092876 1.065976 11.00000 -1.20000 AFIX 0 C3D 1 0.590495 0.761017 1.047805 11.00000 0.03517 0.03317 = 0.04274 0.00111 0.01535 -0.00219 C4D 1 0.572192 0.731656 1.001798 11.00000 0.03719 0.02637 = 0.03784 0.00166 0.01649 -0.00469 C5D 1 0.539988 0.908367 0.975414 11.00000 0.04180 0.03589 = 0.04040 -0.00253 0.02061 -0.00085 AFIX 43 H5D 2 0.530281 1.046232 0.987301 11.00000 -1.20000 AFIX 0 C6D 1 0.522161 0.883301 0.931994 11.00000 0.04460 0.03733 = 0.04003 0.00191 0.01666 -0.00172 AFIX 43 H6D 2 0.500501 1.004918 0.914635 11.00000 -1.20000 AFIX 0 C7D 1 0.535603 0.681614 0.913386 11.00000 0.05208 0.03744 = 0.04041 -0.00167 0.02398 -0.01330 C8D 1 0.568623 0.508543 0.940094 11.00000 0.06600 0.02777 = 0.05165 -0.00729 0.03158 -0.00514 AFIX 43 H8D 2 0.579132 0.372647 0.928174 11.00000 -1.20000 AFIX 0 C9D 1 0.586468 0.530146 0.983622 11.00000 0.05360 0.02995 = 0.04932 -0.00015 0.02205 -0.00039 AFIX 43 H9D 2 0.608251 0.408738 1.000961 11.00000 -1.20000 AFIX 0 C10D 1 0.512739 0.642565 0.865974 11.00000 0.08579 0.03504 = 0.03592 -0.00574 0.02678 -0.02085 AFIX 23 H10I 2 0.536943 0.525693 0.858793 11.00000 -1.20000 H10J 2 0.474993 0.571850 0.858533 11.00000 -1.20000 AFIX 0 C11D 1 0.508452 0.860354 0.838667 11.00000 0.05711 0.04212 = 0.03295 -0.00454 0.02115 -0.00638 C12D 1 0.460658 0.957177 0.812179 11.00000 0.04433 0.05813 = 0.03982 -0.01338 0.02048 -0.01344 AFIX 43 H12D 2 0.424154 0.900907 0.808599 11.00000 -1.20000 AFIX 0 C13D 1 0.530064 1.174337 0.804646 11.00000 0.03695 0.03861 = 0.03400 -0.00499 0.01627 0.00292 C14D 1 0.562268 1.346878 0.793376 11.00000 0.04546 0.04330 = 0.04411 0.00313 0.02132 -0.00079 AFIX 43 H14D 2 0.545401 1.463098 0.772716 11.00000 -1.20000 AFIX 0 C15D 1 0.619862 1.338998 0.813909 11.00000 0.04478 0.05056 = 0.06583 0.00739 0.02575 -0.00411 AFIX 43 H15D 2 0.642974 1.452859 0.807335 11.00000 -1.20000 AFIX 0 C16D 1 0.644377 1.165543 0.844183 11.00000 0.03726 0.06888 = 0.06670 -0.00098 0.01366 -0.00307 AFIX 43 H16D 2 0.683791 1.165383 0.857910 11.00000 -1.20000 AFIX 0 C17D 1 0.612290 0.993839 0.854555 11.00000 0.04716 0.05433 = 0.04218 0.00586 0.01003 0.00437 AFIX 43 H17D 2 0.629590 0.875457 0.874654 11.00000 -1.20000 AFIX 0 C18D 1 0.554082 0.998214 0.834903 11.00000 0.04489 0.03817 = 0.03194 -0.00357 0.01586 -0.00167 C19D 1 0.431368 1.302278 0.761299 11.00000 0.04405 0.05773 = 0.05016 -0.00634 0.01004 0.00938 AFIX 137 H19M 2 0.437307 1.465837 0.771276 11.00000 -1.50000 H19N 2 0.393541 1.252093 0.758897 11.00000 -1.50000 H19O 2 0.435751 1.291525 0.733764 11.00000 -1.50000 AFIX 0 C1E 1 0.709212 0.496628 0.719323 11.00000 0.04943 0.05346 = 0.03708 0.00826 0.00876 0.00092 AFIX 43 H1E 2 0.690196 0.589309 0.695318 11.00000 -1.20000 AFIX 0 C2E 1 0.749881 0.214678 0.758849 11.00000 0.04824 0.04876 = 0.04069 0.00003 0.00943 0.00685 AFIX 43 H2E 2 0.765358 0.062952 0.767650 11.00000 -1.20000 AFIX 0 C3E 1 0.750175 0.393050 0.785005 11.00000 0.02875 0.03545 = 0.03767 0.00393 0.00840 -0.00033 C4E 1 0.770065 0.428541 0.830482 11.00000 0.02824 0.03501 = 0.03869 -0.00191 0.01285 -0.00408 C5E 1 0.803308 0.253863 0.857260 11.00000 0.03540 0.02973 = 0.04138 -0.00524 0.01424 0.00080 AFIX 43 H5E 2 0.813189 0.115997 0.845477 11.00000 -1.20000 AFIX 0 C6E 1 0.821860 0.280605 0.900739 11.00000 0.04079 0.03727 = 0.03944 0.00235 0.01108 0.00069 AFIX 43 H6E 2 0.843760 0.159770 0.918165 11.00000 -1.20000 AFIX 0 C7E 1 0.808590 0.484143 0.919164 11.00000 0.04969 0.03602 = 0.04198 -0.00325 0.01980 -0.00878 C8E 1 0.775063 0.656056 0.892510 11.00000 0.05466 0.03413 = 0.05229 -0.00607 0.02713 -0.00139 AFIX 43 H8E 2 0.765187 0.793659 0.904365 11.00000 -1.20000 AFIX 0 C9E 1 0.755851 0.629894 0.848982 11.00000 0.04447 0.03385 = 0.04705 0.00442 0.01677 0.00456 AFIX 43 H9E 2 0.732998 0.748862 0.831686 11.00000 -1.20000 AFIX 0 C10E 1 0.831029 0.527693 0.966449 11.00000 0.08148 0.05734 = 0.04381 -0.01108 0.02460 -0.01940 AFIX 23 H10K 2 0.868837 0.597980 0.974047 11.00000 -1.20000 H10L 2 0.806638 0.644956 0.973317 11.00000 -1.20000 AFIX 0 C11E 1 0.834657 0.310225 0.993284 11.00000 0.05338 0.04950 = 0.03246 -0.01260 0.01401 -0.01364 C12E 1 0.882645 0.207923 1.021362 11.00000 0.04578 0.05316 = 0.04740 -0.01393 0.01759 -0.01195 AFIX 43 H12E 2 0.919591 0.261440 1.025756 11.00000 -1.20000 AFIX 0 C13E 1 0.812534 -0.009853 1.027430 11.00000 0.03851 0.04315 = 0.03458 -0.00542 0.01068 0.00215 C14E 1 0.779677 -0.176240 1.037867 11.00000 0.05911 0.04731 = 0.05007 0.00934 0.02359 0.00992 AFIX 43 H14E 2 0.795833 -0.292033 1.058780 11.00000 -1.20000 AFIX 0 C15E 1 0.722689 -0.168218 1.016875 11.00000 0.04837 0.05765 = 0.06687 -0.00416 0.02399 -0.00759 AFIX 43 H15E 2 0.699437 -0.281669 1.023389 11.00000 -1.20000 AFIX 0 C16E 1 0.697893 0.004664 0.985858 11.00000 0.04048 0.06010 = 0.06417 0.00004 0.01216 -0.00061 AFIX 43 H16E 2 0.658553 0.003498 0.971768 11.00000 -1.20000 AFIX 0 C17E 1 0.730279 0.176083 0.975725 11.00000 0.04607 0.04502 = 0.04488 -0.00003 0.00787 0.00163 AFIX 43 H17E 2 0.713437 0.293148 0.955228 11.00000 -1.20000 AFIX 0 C18E 1 0.788946 0.171968 0.996686 11.00000 0.04110 0.04024 = 0.03426 -0.00686 0.01210 -0.00224 C19E 1 0.910244 -0.134327 1.072641 11.00000 0.05350 0.06541 = 0.06403 -0.00256 0.00580 0.02272 AFIX 137 H19P 2 0.948105 -0.070546 1.079302 11.00000 -1.50000 H19Q 2 0.908569 -0.293076 1.060779 11.00000 -1.50000 H19R 2 0.900835 -0.142244 1.098299 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_d8v211027_0m_a.res in P2(1) REM R1 = 0.0446 for 13297 Fo > 4sig(Fo) and 0.0673 for all 17400 data REM 1195 parameters refined using 1 restraints END WGHT 0.0400 0.7324 REM Instructions for potential hydrogen bonds HTAB C1 N1D_$1 HTAB C1A N1A_$2 HTAB C1B N1B_$3 HTAB C1C N1E_$4 HTAB C1D N1_$5 HTAB C1E N1C REM Highest difference peak 0.155, deepest hole -0.180, 1-sigma level 0.031 Q1 1 0.7446 0.3478 0.3304 11.00000 0.05 0.16 Q2 1 0.5989 0.6815 0.9927 11.00000 0.05 0.15 Q3 1 0.1432 0.0503 0.7307 11.00000 0.05 0.15 Q4 1 0.4020 0.9862 0.7980 11.00000 0.05 0.14 Q5 1 0.8987 0.9826 0.5698 11.00000 0.05 0.14 Q6 1 0.1081 0.2014 0.6275 11.00000 0.05 0.14 Q7 1 0.7258 0.7278 0.7853 11.00000 0.05 0.13 Q8 1 0.8102 0.6179 0.9026 11.00000 0.05 0.13 Q9 1 0.1904 0.2957 0.8452 11.00000 0.05 0.13 Q10 1 0.3948 0.5150 0.2455 11.00000 0.05 0.13 Q11 1 0.9398 0.6405 0.5876 11.00000 0.05 0.13 Q12 1 0.7200 0.1780 0.3252 11.00000 0.05 0.13 Q13 1 0.5771 0.8486 0.5699 11.00000 0.05 0.13 Q14 1 0.5770 0.8334 0.5030 11.00000 0.05 0.13 Q15 1 0.5166 0.7395 0.9248 11.00000 0.05 0.13 Q16 1 0.8320 0.6947 0.9750 11.00000 0.05 0.13 Q17 1 0.5022 0.4770 0.8569 11.00000 0.05 0.13 Q18 1 0.4312 0.1861 0.2629 11.00000 0.05 0.13 Q19 1 0.8006 0.1602 0.4275 11.00000 0.05 0.12 Q20 1 0.7527 0.2782 0.2566 11.00000 0.05 0.12 ; _shelx_res_checksum 47326 loop_ _space_group_symop_operation_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_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 O1 O 0.69567(10) 0.0640(6) 0.24723(8) 0.0462(7) Uani 1 1 d . . . . . O1A O 0.96210(10) 1.0931(6) 0.91200(8) 0.0489(7) Uani 1 1 d . . . . . O1B O 0.04824(10) 0.0768(6) 0.58513(9) 0.0502(8) Uani 1 1 d . . . . . O1C O 0.63181(10) 1.0874(6) 0.58710(8) 0.0442(7) Uani 1 1 d . . . . . O1D O 0.61560(10) 0.5687(6) 1.07261(8) 0.0473(7) Uani 1 1 d . . . . . O1E O 0.72329(10) 0.5821(6) 0.75934(9) 0.0483(8) Uani 1 1 d . . . . . N1 N 0.69285(13) 0.3679(9) 0.20459(11) 0.0522(9) Uani 1 1 d . . . . . N2 N 0.87052(11) 0.6030(7) 0.53056(10) 0.0434(8) Uani 1 1 d . . . . . N1A N 0.96082(14) 0.8003(9) 0.95579(11) 0.0595(11) Uani 1 1 d . . . . . N2A N 0.80498(12) 0.5287(8) 0.63025(10) 0.0479(9) Uani 1 1 d . . . . . N1B N 0.04365(14) 0.3883(9) 0.54361(11) 0.0550(10) Uani 1 1 d . . . . . N2B N 0.21284(11) 0.6076(8) 0.86926(10) 0.0475(9) Uani 1 1 d . . . . . N1C N 0.63855(14) 0.7739(9) 0.62901(11) 0.0530(10) Uani 1 1 d . . . . . N2C N 0.45311(11) 0.5749(7) 0.30336(9) 0.0404(8) Uani 1 1 d . . . . . N1D N 0.61318(14) 0.8640(9) 1.11596(11) 0.0543(10) Uani 1 1 d . . . . . N2D N 0.47203(11) 1.1506(7) 0.79081(9) 0.0388(8) Uani 1 1 d . . . . . N1E N 0.72362(13) 0.2821(10) 0.71667(11) 0.0555(10) Uani 1 1 d . . . . . N2E N 0.86989(12) 0.0207(8) 1.04182(10) 0.0494(9) Uani 1 1 d . . . . . C1 C 0.68047(15) 0.1501(11) 0.20731(13) 0.0515(12) Uani 1 1 d . . . . . H1 H 0.6621 0.0561 0.1833 0.062 Uiso 1 1 calc R U . . . C2 C 0.71863(14) 0.4366(9) 0.24646(12) 0.0446(10) Uani 1 1 d . . . . . H2 H 0.7326 0.5904 0.2553 0.053 Uiso 1 1 calc R U . . . C3 C 0.72094(12) 0.2544(8) 0.27246(11) 0.0325(8) Uani 1 1 d . . . . . C4 C 0.74256(12) 0.2198(7) 0.31793(11) 0.0321(8) Uani 1 1 d . . . . . C5 C 0.77803(12) 0.3893(8) 0.34436(11) 0.0357(9) Uani 1 1 d . . . . . H5 H 0.7876 0.5272 0.3324 0.043 Uiso 1 1 calc R U . . . C6 C 0.79933(13) 0.3586(8) 0.38761(11) 0.0370(9) Uani 1 1 d . . . . . H6 H 0.8232 0.4756 0.4047 0.044 Uiso 1 1 calc R U . . . C7 C 0.78617(13) 0.1572(8) 0.40640(11) 0.0370(9) Uani 1 1 d . . . . . C8 C 0.75041(13) -0.0114(8) 0.38008(12) 0.0407(9) Uani 1 1 d . . . . . H8 H 0.7407 -0.1485 0.3922 0.049 Uiso 1 1 calc R U . . . C9 C 0.72899(13) 0.0180(8) 0.33681(11) 0.0385(9) Uani 1 1 d . . . . . H9 H 0.7050 -0.0989 0.3198 0.046 Uiso 1 1 calc R U . . . C10 C 0.81142(16) 0.1117(9) 0.45347(11) 0.0478(10) Uani 1 1 d . . . . . H10A H 0.7855 0.0082 0.4616 0.057 Uiso 1 1 calc R U . . . H10B H 0.8467 0.0229 0.4589 0.057 Uiso 1 1 calc R U . . . C11 C 0.82389(14) 0.3256(9) 0.48198(11) 0.0426(10) Uani 1 1 d . . . . . C12 C 0.87561(14) 0.4060(9) 0.50677(11) 0.0458(10) Uani 1 1 d . . . . . H12 H 0.9101 0.3380 0.5077 0.055 Uiso 1 1 calc R U . . . C13 C 0.81353(13) 0.6437(8) 0.52096(11) 0.0374(9) Uani 1 1 d . . . . . C14 C 0.78688(14) 0.8242(9) 0.53648(12) 0.0454(10) Uani 1 1 d . . . . . H14 H 0.8079 0.9334 0.5571 0.054 Uiso 1 1 calc R U . . . C15 C 0.72869(15) 0.8337(10) 0.52003(13) 0.0510(11) Uani 1 1 d . . . . . H15 H 0.7095 0.9518 0.5297 0.061 Uiso 1 1 calc R U . . . C16 C 0.69773(14) 0.6714(10) 0.48937(13) 0.0521(12) Uani 1 1 d . . . . . H16 H 0.6581 0.6837 0.4783 0.063 Uiso 1 1 calc R U . . . C17 C 0.72436(14) 0.4922(10) 0.47486(12) 0.0454(10) Uani 1 1 d . . . . . H17 H 0.7029 0.3810 0.4548 0.054 Uiso 1 1 calc R U . . . C18 C 0.78333(13) 0.4786(8) 0.49035(11) 0.0371(9) Uani 1 1 d . . . . . C19 C 0.91620(14) 0.7449(11) 0.55858(12) 0.0610(13) Uani 1 1 d . . . . . H19A H 0.9117 0.9096 0.5491 0.091 Uiso 1 1 calc R U . . . H19B H 0.9520 0.6841 0.5581 0.091 Uiso 1 1 calc R U . . . H19C H 0.9154 0.7360 0.5872 0.091 Uiso 1 1 calc R U . . . C1A C 0.97456(16) 1.0145(10) 0.95239(14) 0.0539(12) Uani 1 1 d . . . . . H1A H 0.9921 1.1118 0.9761 0.065 Uiso 1 1 calc R U . . . C2A C 0.93680(16) 0.7234(10) 0.91372(13) 0.0539(12) Uani 1 1 d . . . . . H2A H 0.9222 0.5697 0.9055 0.065 Uiso 1 1 calc R U . . . C3A C 0.93744(13) 0.8992(8) 0.88671(11) 0.0377(9) Uani 1 1 d . . . . . C4A C 0.91888(13) 0.9306(8) 0.84128(11) 0.0352(9) Uani 1 1 d . . . . . C5A C 0.88571(13) 0.7534(8) 0.81507(11) 0.0378(9) Uani 1 1 d . . . . . H5A H 0.8762 0.6157 0.8271 0.045 Uiso 1 1 calc R U . . . C6A C 0.86678(14) 0.7801(8) 0.77149(12) 0.0411(9) Uani 1 1 d . . . . . H6A H 0.8446 0.6596 0.7541 0.049 Uiso 1 1 calc R U . . . C7A C 0.88021(14) 0.9837(8) 0.75290(12) 0.0396(9) Uani 1 1 d . . . . . C8A C 0.91385(14) 1.1540(9) 0.77923(12) 0.0450(10) Uani 1 1 d . . . . . H8A H 0.9241 1.2902 0.7673 0.054 Uiso 1 1 calc R U . . . C9A C 0.93274(14) 1.1296(8) 0.82257(12) 0.0420(9) Uani 1 1 d . . . . . H9A H 0.9553 1.2497 0.8397 0.050 Uiso 1 1 calc R U . . . C10A C 0.85680(17) 1.0290(10) 0.70572(12) 0.0519(11) Uani 1 1 d . . . . . H10C H 0.8208 1.1135 0.6993 0.062 Uiso 1 1 calc R U . . . H10D H 0.8828 1.1360 0.6984 0.062 Uiso 1 1 calc R U . . . C11A C 0.84716(14) 0.8149(9) 0.67766(11) 0.0408(10) Uani 1 1 d . . . . . C12A C 0.79695(15) 0.7190(9) 0.65265(13) 0.0480(11) Uani 1 1 d . . . . . H12A H 0.7613 0.7771 0.6511 0.058 Uiso 1 1 calc R U . . . C13A C 0.86189(13) 0.4888(8) 0.64055(11) 0.0371(9) Uani 1 1 d . . . . . C14A C 0.89136(15) 0.3183(9) 0.62713(12) 0.0467(10) Uani 1 1 d . . . . . H14A H 0.8724 0.2042 0.6067 0.056 Uiso 1 1 calc R U . . . C15A C 0.94893(15) 0.3204(9) 0.64443(12) 0.0508(11) Uani 1 1 d . . . . . H15A H 0.9697 0.2048 0.6357 0.061 Uiso 1 1 calc R U . . . C16A C 0.97796(14) 0.4892(10) 0.67470(13) 0.0495(11) Uani 1 1 d . . . . . H16A H 1.0176 0.4839 0.6862 0.059 Uiso 1 1 calc R U . . . C17A C 0.94915(14) 0.6632(10) 0.68780(12) 0.0434(10) Uani 1 1 d . . . . . H17A H 0.9688 0.7777 0.7079 0.052 Uiso 1 1 calc R U . . . C18A C 0.88981(13) 0.6668(8) 0.67061(11) 0.0357(9) Uani 1 1 d . . . . . C19A C 0.76089(14) 0.3793(10) 0.60160(13) 0.0641(13) Uani 1 1 d . . . . . H19D H 0.7242 0.4498 0.5974 0.096 Uiso 1 1 calc R U . . . H19E H 0.7625 0.2214 0.6138 0.096 Uiso 1 1 calc R U . . . H19F H 0.7666 0.3673 0.5745 0.096 Uiso 1 1 calc R U . . . C1B C 0.03036(16) 0.1706(11) 0.54551(14) 0.0562(13) Uani 1 1 d . . . . . H1B H 0.0098 0.0819 0.5214 0.067 Uiso 1 1 calc R U . . . C2B C 0.07256(15) 0.4508(9) 0.58549(12) 0.0484(11) Uani 1 1 d . . . . . H2B H 0.0878 0.6024 0.5947 0.058 Uiso 1 1 calc R U . . . C3B C 0.07557(13) 0.2627(8) 0.61092(11) 0.0366(9) Uani 1 1 d . . . . . C4B C 0.09877(12) 0.2213(8) 0.65625(11) 0.0335(8) Uani 1 1 d . . . . . C5B C 0.13448(13) 0.3896(8) 0.68295(11) 0.0380(9) Uani 1 1 d . . . . . H5B H 0.1446 0.5272 0.6713 0.046 Uiso 1 1 calc R U . . . C6B C 0.15492(14) 0.3563(8) 0.72605(11) 0.0391(9) Uani 1 1 d . . . . . H6B H 0.1783 0.4734 0.7435 0.047 Uiso 1 1 calc R U . . . C7B C 0.14175(14) 0.1526(8) 0.74456(12) 0.0413(10) Uani 1 1 d . . . . . C8B C 0.10638(15) -0.0142(9) 0.71775(12) 0.0451(10) Uani 1 1 d . . . . . H8B H 0.0965 -0.1522 0.7295 0.054 Uiso 1 1 calc R U . . . C9B C 0.08539(14) 0.0168(8) 0.67449(12) 0.0421(10) Uani 1 1 d . . . . . H9B H 0.0619 -0.1004 0.6571 0.051 Uiso 1 1 calc R U . . . C10B C 0.16562(16) 0.1108(9) 0.79179(12) 0.0521(11) Uani 1 1 d . . . . . H10E H 0.1406 -0.0011 0.7992 0.063 Uiso 1 1 calc R U . . . H10F H 0.2024 0.0321 0.7983 0.063 Uiso 1 1 calc R U . . . C11B C 0.17364(15) 0.3238(9) 0.82011(12) 0.0441(10) Uani 1 1 d . . . . . C12B C 0.22235(15) 0.4121(9) 0.84704(12) 0.0510(11) Uani 1 1 d . . . . . H12B H 0.2583 0.3497 0.8505 0.061 Uiso 1 1 calc R U . . . C13B C 0.15538(13) 0.6404(8) 0.85574(11) 0.0388(9) Uani 1 1 d . . . . . C14B C 0.12495(15) 0.8181(9) 0.86807(12) 0.0474(10) Uani 1 1 d . . . . . H14B H 0.1432 0.9309 0.8890 0.057 Uiso 1 1 calc R U . . . C15B C 0.06751(15) 0.8198(10) 0.84820(13) 0.0525(12) Uani 1 1 d . . . . . H15B H 0.0457 0.9355 0.8558 0.063 Uiso 1 1 calc R U . . . C16B C 0.04074(15) 0.6536(11) 0.81693(13) 0.0524(12) Uani 1 1 d . . . . . H16B H 0.0013 0.6609 0.8035 0.063 Uiso 1 1 calc R U . . . C17B C 0.07098(14) 0.4777(10) 0.80512(12) 0.0472(11) Uani 1 1 d . . . . . H17B H 0.0523 0.3645 0.7844 0.057 Uiso 1 1 calc R U . . . C18B C 0.12956(14) 0.4715(8) 0.82454(11) 0.0378(9) Uani 1 1 d . . . . . C19B C 0.25511(15) 0.7555(11) 0.89947(13) 0.0699(14) Uani 1 1 d . . . . . H19G H 0.2520 0.9179 0.8890 0.105 Uiso 1 1 calc R U . . . H19H H 0.2925 0.6941 0.9032 0.105 Uiso 1 1 calc R U . . . H19I H 0.2491 0.7533 0.9265 0.105 Uiso 1 1 calc R U . . . C1C C 0.65002(15) 0.9962(10) 0.62671(13) 0.0470(11) Uani 1 1 d . . . . . H1C H 0.6695 1.0878 0.6507 0.056 Uiso 1 1 calc R U . . . C2C C 0.60923(15) 0.7111(9) 0.58709(12) 0.0466(11) Uani 1 1 d . . . . . H2C H 0.5945 0.5585 0.5781 0.056 Uiso 1 1 calc R U . . . C3C C 0.60486(12) 0.8990(8) 0.56131(11) 0.0359(9) Uani 1 1 d . . . . . C4C C 0.58122(12) 0.9426(7) 0.51598(11) 0.0331(8) Uani 1 1 d . . . . . C5C C 0.54477(12) 0.7742(8) 0.48983(11) 0.0349(8) Uani 1 1 d . . . . . H5C H 0.5353 0.6362 0.5018 0.042 Uiso 1 1 calc R U . . . C6C C 0.52244(14) 0.8085(8) 0.44655(11) 0.0382(9) Uani 1 1 d . . . . . H6C H 0.4981 0.6932 0.4294 0.046 Uiso 1 1 calc R U . . . C7C C 0.53559(14) 1.0120(8) 0.42804(11) 0.0363(9) Uani 1 1 d . . . . . C8C C 0.57199(14) 1.1779(8) 0.45437(12) 0.0412(9) Uani 1 1 d . . . . . H8C H 0.5816 1.3156 0.4423 0.049 Uiso 1 1 calc R U . . . C9C C 0.59434(14) 1.1461(8) 0.49748(12) 0.0389(9) Uani 1 1 d . . . . . H9C H 0.6186 1.2620 0.5146 0.047 Uiso 1 1 calc R U . . . C10C C 0.51084(15) 1.0634(9) 0.38088(11) 0.0433(10) Uani 1 1 d . . . . . H10G H 0.4754 1.1516 0.3753 0.052 Uiso 1 1 calc R U . . . H10H H 0.5370 1.1678 0.3732 0.052 Uiso 1 1 calc R U . . . C11C C 0.49900(14) 0.8493(8) 0.35231(11) 0.0369(9) Uani 1 1 d . . . . . C12C C 0.44737(14) 0.7654(9) 0.32652(11) 0.0431(10) Uani 1 1 d . . . . . H12C H 0.4125 0.8315 0.3251 0.052 Uiso 1 1 calc R U . . . C13C C 0.50968(13) 0.5238(8) 0.31414(10) 0.0340(9) Uani 1 1 d . . . . . C14C C 0.53706(14) 0.3514(9) 0.29939(11) 0.0410(9) Uani 1 1 d . . . . . H14C H 0.5166 0.2441 0.2781 0.049 Uiso 1 1 calc R U . . . C15C C 0.59521(14) 0.3396(10) 0.31653(12) 0.0463(11) Uani 1 1 d . . . . . H15C H 0.6146 0.2209 0.3072 0.056 Uiso 1 1 calc R U . . . C16C C 0.62587(15) 0.5021(10) 0.34768(13) 0.0483(11) Uani 1 1 d . . . . . H16C H 0.6655 0.4900 0.3589 0.058 Uiso 1 1 calc R U . . . C17C C 0.59925(13) 0.6790(9) 0.36211(11) 0.0414(10) Uani 1 1 d . . . . . H17C H 0.6202 0.7873 0.3830 0.050 Uiso 1 1 calc R U . . . C18C C 0.54005(13) 0.6940(8) 0.34493(10) 0.0334(9) Uani 1 1 d . . . . . C19C C 0.40805(13) 0.4322(9) 0.27425(11) 0.0505(11) Uani 1 1 d . . . . . H19J H 0.4152 0.4114 0.2478 0.076 Uiso 1 1 calc R U . . . H19K H 0.3721 0.5127 0.2687 0.076 Uiso 1 1 calc R U . . . H19L H 0.4068 0.2774 0.2868 0.076 Uiso 1 1 calc R U . . . C1D C 0.62766(16) 0.6466(11) 1.11293(14) 0.0523(12) Uani 1 1 d . . . . . H1D H 0.6451 0.5499 1.1367 0.063 Uiso 1 1 calc R U . . . C2D C 0.58954(15) 0.9395(9) 1.07443(12) 0.0493(11) Uani 1 1 d . . . . . H2D H 0.5749 1.0929 1.0660 0.059 Uiso 1 1 calc R U . . . C3D C 0.59050(13) 0.7610(8) 1.04781(11) 0.0365(9) Uani 1 1 d . . . . . C4D C 0.57219(13) 0.7317(7) 1.00180(11) 0.0329(8) Uani 1 1 d . . . . . C5D C 0.53999(13) 0.9084(8) 0.97541(11) 0.0377(9) Uani 1 1 d . . . . . H5D H 0.5303 1.0462 0.9873 0.045 Uiso 1 1 calc R U . . . C6D C 0.52216(14) 0.8833(8) 0.93199(11) 0.0401(9) Uani 1 1 d . . . . . H6D H 0.5005 1.0049 0.9146 0.048 Uiso 1 1 calc R U . . . C7D C 0.53560(14) 0.6816(8) 0.91339(12) 0.0412(9) Uani 1 1 d . . . . . C8D C 0.56862(15) 0.5085(8) 0.94009(12) 0.0455(10) Uani 1 1 d . . . . . H8D H 0.5791 0.3726 0.9282 0.055 Uiso 1 1 calc R U . . . C9D C 0.58647(15) 0.5301(8) 0.98362(12) 0.0432(10) Uani 1 1 d . . . . . H9D H 0.6083 0.4087 1.0010 0.052 Uiso 1 1 calc R U . . . C10D C 0.51274(17) 0.6426(9) 0.86597(11) 0.0507(11) Uani 1 1 d . . . . . H10I H 0.5369 0.5257 0.8588 0.061 Uiso 1 1 calc R U . . . H10J H 0.4750 0.5719 0.8585 0.061 Uiso 1 1 calc R U . . . C11D C 0.50845(15) 0.8604(9) 0.83867(11) 0.0426(10) Uani 1 1 d . . . . . C12D C 0.46066(15) 0.9572(10) 0.81218(12) 0.0459(11) Uani 1 1 d . . . . . H12D H 0.4242 0.9009 0.8086 0.055 Uiso 1 1 calc R U . . . C13D C 0.53006(13) 1.1743(8) 0.80465(11) 0.0355(9) Uani 1 1 d . . . . . C14D C 0.56227(14) 1.3469(9) 0.79338(12) 0.0427(10) Uani 1 1 d . . . . . H14D H 0.5454 1.4631 0.7727 0.051 Uiso 1 1 calc R U . . . C15D C 0.61986(15) 1.3390(10) 0.81391(13) 0.0520(12) Uani 1 1 d . . . . . H15D H 0.6430 1.4529 0.8073 0.062 Uiso 1 1 calc R U . . . C16D C 0.64438(15) 1.1655(11) 0.84418(14) 0.0587(13) Uani 1 1 d . . . . . H16D H 0.6838 1.1654 0.8579 0.070 Uiso 1 1 calc R U . . . C17D C 0.61229(15) 0.9938(10) 0.85455(12) 0.0493(11) Uani 1 1 d . . . . . H17D H 0.6296 0.8755 0.8747 0.059 Uiso 1 1 calc R U . . . C18D C 0.55408(14) 0.9982(8) 0.83490(11) 0.0376(9) Uani 1 1 d . . . . . C19D C 0.43137(14) 1.3023(10) 0.76130(11) 0.0522(11) Uani 1 1 d . . . . . H19M H 0.4373 1.4658 0.7713 0.078 Uiso 1 1 calc R U . . . H19N H 0.3935 1.2521 0.7589 0.078 Uiso 1 1 calc R U . . . H19O H 0.4358 1.2915 0.7338 0.078 Uiso 1 1 calc R U . . . C1E C 0.70921(16) 0.4966(10) 0.71932(13) 0.0482(11) Uani 1 1 d . . . . . H1E H 0.6902 0.5893 0.6953 0.058 Uiso 1 1 calc R U . . . C2E C 0.74988(14) 0.2147(9) 0.75885(12) 0.0474(11) Uani 1 1 d . . . . . H2E H 0.7654 0.0630 0.7677 0.057 Uiso 1 1 calc R U . . . C3E C 0.75018(12) 0.3930(8) 0.78500(11) 0.0347(9) Uani 1 1 d . . . . . C4E C 0.77007(12) 0.4285(8) 0.83048(11) 0.0336(9) Uani 1 1 d . . . . . C5E C 0.80331(12) 0.2539(8) 0.85726(11) 0.0352(8) Uani 1 1 d . . . . . H5E H 0.8132 0.1160 0.8455 0.042 Uiso 1 1 calc R U . . . C6E C 0.82186(13) 0.2806(8) 0.90074(11) 0.0399(9) Uani 1 1 d . . . . . H6E H 0.8438 0.1598 0.9182 0.048 Uiso 1 1 calc R U . . . C7E C 0.80859(14) 0.4841(8) 0.91916(12) 0.0415(9) Uani 1 1 d . . . . . C8E C 0.77506(14) 0.6561(9) 0.89251(12) 0.0448(10) Uani 1 1 d . . . . . H8E H 0.7652 0.7937 0.9044 0.054 Uiso 1 1 calc R U . . . C9E C 0.75585(14) 0.6299(9) 0.84898(12) 0.0415(9) Uani 1 1 d . . . . . H9E H 0.7330 0.7489 0.8317 0.050 Uiso 1 1 calc R U . . . C10E C 0.83103(18) 0.5277(10) 0.96645(12) 0.0601(13) Uani 1 1 d . . . . . H10K H 0.8688 0.5980 0.9740 0.072 Uiso 1 1 calc R U . . . H10L H 0.8066 0.6450 0.9733 0.072 Uiso 1 1 calc R U . . . C11E C 0.83466(15) 0.3102(9) 0.99328(12) 0.0453(10) Uani 1 1 d . . . . . C12E C 0.88265(15) 0.2079(9) 1.02136(12) 0.0484(11) Uani 1 1 d . . . . . H12E H 0.9196 0.2614 1.0258 0.058 Uiso 1 1 calc R U . . . C13E C 0.81253(13) -0.0099(8) 1.02743(11) 0.0392(9) Uani 1 1 d . . . . . C14E C 0.77968(15) -0.1762(9) 1.03787(13) 0.0509(11) Uani 1 1 d . . . . . H14E H 0.7958 -0.2920 1.0588 0.061 Uiso 1 1 calc R U . . . C15E C 0.72269(15) -0.1682(10) 1.01687(13) 0.0565(12) Uani 1 1 d . . . . . H15E H 0.6994 -0.2817 1.0234 0.068 Uiso 1 1 calc R U . . . C16E C 0.69789(15) 0.0047(11) 0.98586(14) 0.0564(12) Uani 1 1 d . . . . . H16E H 0.6586 0.0035 0.9718 0.068 Uiso 1 1 calc R U . . . C17E C 0.73028(14) 0.1761(10) 0.97573(12) 0.0473(10) Uani 1 1 d . . . . . H17E H 0.7134 0.2931 0.9552 0.057 Uiso 1 1 calc R U . . . C18E C 0.78895(13) 0.1720(8) 0.99669(11) 0.0388(9) Uani 1 1 d . . . . . C19E C 0.91024(15) -0.1343(11) 1.07264(13) 0.0647(13) Uani 1 1 d . . . . . H19P H 0.9481 -0.0705 1.0793 0.097 Uiso 1 1 calc R U . . . H19Q H 0.9086 -0.2931 1.0608 0.097 Uiso 1 1 calc R U . . . H19R H 0.9008 -0.1422 1.0983 0.097 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 O1 0.0495(13) 0.0401(18) 0.0430(16) -0.0092(14) 0.0083(11) -0.0063(13) O1A 0.0559(14) 0.0476(19) 0.0434(15) -0.0048(14) 0.0173(12) -0.0038(13) O1B 0.0600(15) 0.0405(19) 0.0496(17) -0.0091(15) 0.0180(12) -0.0035(13) O1C 0.0498(13) 0.0436(19) 0.0364(15) -0.0032(14) 0.0113(11) -0.0015(13) O1D 0.0591(15) 0.0391(18) 0.0398(15) 0.0042(14) 0.0121(11) 0.0025(13) O1E 0.0543(14) 0.043(2) 0.0444(16) 0.0082(15) 0.0129(11) 0.0079(13) N1 0.0501(17) 0.060(3) 0.042(2) 0.006(2) 0.0105(14) 0.0003(18) N2 0.0352(14) 0.047(2) 0.0436(18) 0.0051(17) 0.0080(12) -0.0026(14) N1A 0.066(2) 0.067(3) 0.045(2) 0.004(2) 0.0186(16) 0.001(2) N2A 0.0348(15) 0.059(2) 0.0458(18) 0.0077(18) 0.0092(13) -0.0048(15) N1B 0.0627(19) 0.057(3) 0.043(2) 0.0022(19) 0.0158(15) 0.0025(18) N2B 0.0359(15) 0.053(2) 0.0474(19) 0.0106(18) 0.0072(13) -0.0020(15) N1C 0.0573(18) 0.062(3) 0.0357(19) 0.0031(19) 0.0105(14) 0.0054(19) N2C 0.0353(14) 0.051(2) 0.0348(16) -0.0008(16) 0.0123(12) -0.0042(14) N1D 0.0616(19) 0.060(3) 0.0364(19) -0.0058(19) 0.0102(15) 0.0010(19) N2D 0.0400(15) 0.042(2) 0.0351(16) -0.0017(15) 0.0133(12) -0.0005(14) N1E 0.0524(18) 0.069(3) 0.040(2) -0.001(2) 0.0099(15) 0.0025(19) N2E 0.0407(16) 0.057(2) 0.0460(19) -0.0049(18) 0.0094(13) 0.0056(15) C1 0.0418(19) 0.073(4) 0.035(2) -0.009(2) 0.0076(16) -0.004(2) C2 0.0466(19) 0.040(3) 0.042(2) 0.002(2) 0.0091(16) -0.0022(17) C3 0.0278(14) 0.030(2) 0.0373(19) -0.0065(17) 0.0087(13) -0.0031(14) C4 0.0288(14) 0.029(2) 0.0389(19) 0.0001(16) 0.0126(13) 0.0031(14) C5 0.0351(16) 0.032(2) 0.0394(19) 0.0041(17) 0.0120(13) -0.0023(15) C6 0.0359(16) 0.034(2) 0.039(2) -0.0005(17) 0.0093(14) -0.0019(15) C7 0.0384(16) 0.035(2) 0.039(2) 0.0019(17) 0.0156(14) 0.0064(15) C8 0.0479(18) 0.029(2) 0.047(2) 0.0071(18) 0.0186(16) 0.0000(16) C9 0.0380(17) 0.032(2) 0.043(2) -0.0042(17) 0.0108(14) -0.0059(15) C10 0.066(2) 0.040(3) 0.041(2) 0.0096(19) 0.0226(17) 0.0129(19) C11 0.0469(18) 0.045(3) 0.035(2) 0.0096(19) 0.0135(15) 0.0025(17) C12 0.0400(18) 0.053(3) 0.044(2) 0.014(2) 0.0133(15) 0.0062(17) C13 0.0363(16) 0.041(2) 0.0344(19) 0.0054(17) 0.0113(14) -0.0041(16) C14 0.0495(19) 0.046(3) 0.040(2) -0.003(2) 0.0141(16) -0.0039(18) C15 0.0475(19) 0.050(3) 0.057(2) -0.007(2) 0.0203(17) 0.000(2) C16 0.0350(17) 0.061(3) 0.056(2) 0.000(2) 0.0102(16) 0.0021(18) C17 0.0415(18) 0.046(3) 0.043(2) -0.005(2) 0.0083(16) -0.0047(18) C18 0.0397(17) 0.040(2) 0.0295(18) 0.0070(17) 0.0090(14) 0.0003(17) C19 0.0437(19) 0.069(3) 0.058(3) 0.012(2) 0.0028(17) -0.012(2) C1A 0.057(2) 0.061(3) 0.042(2) -0.004(2) 0.0141(18) 0.007(2) C2A 0.064(2) 0.053(3) 0.046(2) 0.000(2) 0.0210(18) -0.010(2) C3A 0.0374(16) 0.036(2) 0.044(2) -0.0037(19) 0.0191(14) -0.0011(15) C4A 0.0351(16) 0.034(2) 0.0417(19) 0.0002(17) 0.0192(14) 0.0043(15) C5A 0.0392(16) 0.032(2) 0.046(2) 0.0034(18) 0.0201(15) 0.0015(15) C6A 0.0455(18) 0.034(2) 0.046(2) 0.0002(18) 0.0189(15) 0.0051(16) C7A 0.0492(18) 0.032(2) 0.044(2) 0.0059(18) 0.0249(15) 0.0122(16) C8A 0.059(2) 0.032(2) 0.053(2) 0.005(2) 0.0308(17) -0.0001(18) C9A 0.0489(19) 0.032(2) 0.049(2) -0.0021(19) 0.0222(16) -0.0019(16) C10A 0.068(2) 0.046(3) 0.047(2) 0.007(2) 0.0255(18) 0.013(2) C11A 0.0477(18) 0.043(3) 0.0348(19) 0.0102(18) 0.0175(15) 0.0109(17) C12A 0.0437(19) 0.052(3) 0.054(2) 0.013(2) 0.0250(17) 0.0145(18) C13A 0.0374(17) 0.038(2) 0.035(2) 0.0065(18) 0.0121(14) 0.0009(16) C14A 0.053(2) 0.042(3) 0.047(2) -0.009(2) 0.0197(17) -0.0100(19) C15A 0.054(2) 0.047(3) 0.058(3) -0.001(2) 0.0285(18) 0.006(2) C16A 0.0369(18) 0.056(3) 0.056(3) -0.003(2) 0.0168(17) 0.0012(19) C17A 0.0406(18) 0.043(3) 0.043(2) -0.003(2) 0.0107(15) -0.0047(18) C18A 0.0406(17) 0.036(2) 0.0315(19) 0.0040(18) 0.0138(14) -0.0003(16) C19A 0.0444(19) 0.068(3) 0.067(3) 0.012(3) 0.0023(18) -0.020(2) C1B 0.053(2) 0.070(4) 0.044(2) -0.009(2) 0.0160(18) 0.001(2) C2B 0.059(2) 0.044(3) 0.041(2) 0.002(2) 0.0166(17) -0.0015(19) C3B 0.0360(16) 0.035(2) 0.042(2) -0.0034(18) 0.0182(14) 0.0003(15) C4B 0.0337(15) 0.029(2) 0.042(2) 0.0017(17) 0.0190(14) 0.0082(14) C5B 0.0377(16) 0.035(2) 0.044(2) 0.0056(18) 0.0181(14) 0.0022(15) C6B 0.0418(17) 0.033(2) 0.043(2) 0.0041(18) 0.0156(14) 0.0081(15) C7B 0.0521(19) 0.037(2) 0.041(2) 0.0078(18) 0.0245(16) 0.0151(17) C8B 0.060(2) 0.030(2) 0.053(2) 0.010(2) 0.0294(18) 0.0061(18) C9B 0.0502(19) 0.031(2) 0.051(2) -0.0020(18) 0.0246(17) 0.0008(16) C10B 0.074(2) 0.045(3) 0.044(2) 0.014(2) 0.0292(19) 0.020(2) C11B 0.050(2) 0.045(3) 0.042(2) 0.0097(19) 0.0212(16) 0.0081(18) C12B 0.0422(19) 0.060(3) 0.053(2) 0.023(2) 0.0202(17) 0.0133(18) C13B 0.0377(17) 0.042(2) 0.036(2) 0.0087(19) 0.0119(14) -0.0018(17) C14B 0.057(2) 0.042(3) 0.044(2) -0.001(2) 0.0186(17) -0.0023(19) C15B 0.052(2) 0.048(3) 0.060(3) -0.007(2) 0.0222(18) 0.002(2) C16B 0.0359(18) 0.064(3) 0.054(3) 0.002(3) 0.0121(16) 0.005(2) C17B 0.0425(19) 0.052(3) 0.044(2) -0.004(2) 0.0112(16) -0.0066(19) C18B 0.0419(17) 0.040(2) 0.0317(19) 0.0075(19) 0.0130(14) 0.0021(17) C19B 0.053(2) 0.076(3) 0.063(3) 0.018(3) -0.0035(18) -0.019(2) C1C 0.050(2) 0.052(3) 0.035(2) -0.003(2) 0.0100(16) 0.007(2) C2C 0.056(2) 0.043(3) 0.038(2) 0.001(2) 0.0119(17) -0.0025(18) C3C 0.0358(16) 0.035(2) 0.0373(19) -0.0037(19) 0.0138(14) 0.0028(15) C4C 0.0349(15) 0.031(2) 0.0357(18) -0.0014(16) 0.0145(13) 0.0041(14) C5C 0.0404(16) 0.027(2) 0.0400(19) 0.0036(17) 0.0180(14) -0.0002(14) C6C 0.0457(17) 0.036(2) 0.0349(19) -0.0002(17) 0.0164(14) -0.0001(16) C7C 0.0466(18) 0.031(2) 0.0362(19) 0.0023(17) 0.0202(14) 0.0074(15) C8C 0.0534(19) 0.030(2) 0.048(2) 0.0023(18) 0.0270(16) -0.0009(16) C9C 0.0440(17) 0.030(2) 0.044(2) -0.0020(17) 0.0160(15) -0.0027(15) C10C 0.058(2) 0.037(2) 0.037(2) 0.0023(18) 0.0188(16) 0.0067(17) C11C 0.0447(17) 0.040(2) 0.0268(17) 0.0065(17) 0.0133(14) 0.0080(16) C12C 0.0429(18) 0.052(3) 0.039(2) 0.007(2) 0.0209(15) 0.0078(18) C13C 0.0365(17) 0.039(2) 0.0264(18) 0.0055(17) 0.0110(13) -0.0036(16) C14C 0.0497(19) 0.037(2) 0.038(2) -0.0079(19) 0.0181(15) -0.0082(18) C15C 0.0450(19) 0.047(3) 0.051(2) -0.003(2) 0.0220(17) 0.0062(19) C16C 0.0375(18) 0.053(3) 0.054(2) -0.001(2) 0.0148(16) 0.0049(19) C17C 0.0393(18) 0.046(3) 0.035(2) -0.002(2) 0.0080(15) -0.0022(18) C18C 0.0362(16) 0.036(2) 0.0285(18) 0.0036(17) 0.0115(13) -0.0004(16) C19C 0.0413(18) 0.060(3) 0.048(2) -0.001(2) 0.0115(15) -0.0153(19) C1D 0.052(2) 0.065(3) 0.035(2) 0.001(2) 0.0096(16) -0.005(2) C2D 0.062(2) 0.043(3) 0.041(2) -0.004(2) 0.0143(17) 0.0018(19) C3D 0.0352(16) 0.033(2) 0.043(2) 0.0011(18) 0.0154(14) -0.0022(15) C4D 0.0372(15) 0.026(2) 0.0378(19) 0.0017(16) 0.0165(13) -0.0047(14) C5D 0.0418(17) 0.036(2) 0.040(2) -0.0025(18) 0.0206(14) -0.0009(15) C6D 0.0446(17) 0.037(2) 0.040(2) 0.0019(19) 0.0167(14) -0.0017(16) C7D 0.0521(19) 0.037(2) 0.040(2) -0.0017(18) 0.0240(16) -0.0133(17) C8D 0.066(2) 0.028(2) 0.052(2) -0.007(2) 0.0316(18) -0.0051(18) C9D 0.054(2) 0.030(2) 0.049(2) -0.0001(19) 0.0220(17) -0.0004(16) C10D 0.086(3) 0.035(2) 0.036(2) -0.0057(19) 0.0268(18) -0.021(2) C11D 0.057(2) 0.042(3) 0.0329(19) -0.0045(19) 0.0212(16) -0.0064(19) C12D 0.0443(19) 0.058(3) 0.040(2) -0.013(2) 0.0205(16) -0.0134(19) C13D 0.0369(16) 0.039(2) 0.034(2) -0.0050(19) 0.0163(14) 0.0029(16) C14D 0.0455(18) 0.043(3) 0.044(2) 0.003(2) 0.0213(16) -0.0008(18) C15D 0.0448(19) 0.051(3) 0.066(3) 0.007(2) 0.0258(18) -0.004(2) C16D 0.0373(19) 0.069(4) 0.067(3) -0.001(3) 0.0137(18) -0.003(2) C17D 0.047(2) 0.054(3) 0.042(2) 0.006(2) 0.0100(17) 0.004(2) C18D 0.0449(18) 0.038(2) 0.0319(19) -0.0036(19) 0.0159(15) -0.0017(17) C19D 0.0440(19) 0.058(3) 0.050(2) -0.006(2) 0.0100(16) 0.0094(19) C1E 0.049(2) 0.053(3) 0.037(2) 0.008(2) 0.0088(16) 0.001(2) C2E 0.048(2) 0.049(3) 0.041(2) 0.000(2) 0.0094(16) 0.0069(19) C3E 0.0288(15) 0.035(2) 0.0377(19) 0.0039(18) 0.0084(13) -0.0003(15) C4E 0.0282(14) 0.035(2) 0.0387(19) -0.0019(17) 0.0129(13) -0.0041(15) C5E 0.0354(16) 0.030(2) 0.041(2) -0.0052(17) 0.0142(14) 0.0008(15) C6E 0.0408(17) 0.037(2) 0.039(2) 0.0024(18) 0.0111(14) 0.0007(16) C7E 0.0497(18) 0.036(2) 0.042(2) -0.0033(18) 0.0198(16) -0.0088(17) C8E 0.055(2) 0.034(2) 0.052(2) -0.006(2) 0.0271(17) -0.0014(18) C9E 0.0445(18) 0.034(2) 0.047(2) 0.0044(19) 0.0168(16) 0.0046(17) C10E 0.081(3) 0.057(3) 0.044(2) -0.011(2) 0.025(2) -0.019(2) C11E 0.053(2) 0.050(3) 0.032(2) -0.0126(19) 0.0140(16) -0.0136(19) C12E 0.0458(19) 0.053(3) 0.047(2) -0.014(2) 0.0176(16) -0.0120(19) C13E 0.0385(17) 0.043(2) 0.035(2) -0.0054(19) 0.0107(14) 0.0022(16) C14E 0.059(2) 0.047(3) 0.050(2) 0.009(2) 0.0236(18) 0.010(2) C15E 0.048(2) 0.058(3) 0.067(3) -0.004(2) 0.0240(19) -0.008(2) C16E 0.0405(19) 0.060(3) 0.064(3) 0.000(3) 0.0122(18) -0.001(2) C17E 0.0461(19) 0.045(3) 0.045(2) 0.000(2) 0.0079(16) 0.0016(18) C18E 0.0411(17) 0.040(2) 0.0343(19) -0.0069(18) 0.0121(14) -0.0022(17) C19E 0.054(2) 0.065(3) 0.064(3) -0.003(3) 0.0058(18) 0.023(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 O1 C3 104.3(4) . . ? C1A O1A C3A 105.0(4) . . ? C1B O1B C3B 104.4(4) . . ? C1C O1C C3C 104.7(4) . . ? C1D O1D C3D 104.5(4) . . ? C1E O1E C3E 104.6(4) . . ? C1 N1 C2 103.6(4) . . ? C13 N2 C12 106.9(3) . . ? C13 N2 C19 126.3(4) . . ? C12 N2 C19 126.7(3) . . ? C1A N1A C2A 103.8(4) . . ? C12A N2A C13A 109.3(4) . . ? C12A N2A C19A 126.2(3) . . ? C13A N2A C19A 124.4(4) . . ? C1B N1B C2B 104.3(4) . . ? C13B N2B C12B 106.5(3) . . ? C13B N2B C19B 126.3(4) . . ? C12B N2B C19B 127.2(3) . . ? C1C N1C C2C 103.7(4) . . ? C12C N2C C13C 108.5(3) . . ? C12C N2C C19C 127.2(3) . . ? C13C N2C C19C 124.1(4) . . ? C1D N1D C2D 104.2(4) . . ? C13D N2D C12D 106.6(3) . . ? C13D N2D C19D 126.7(4) . . ? C12D N2D C19D 126.7(3) . . ? C1E N1E C2E 103.5(4) . . ? C12E N2E C13E 108.9(4) . . ? C12E N2E C19E 126.3(3) . . ? C13E N2E C19E 124.7(4) . . ? N1 C1 O1 115.0(4) . . ? N1 C1 H1 122.5 . . ? O1 C1 H1 122.5 . . ? C3 C2 N1 110.6(4) . . ? C3 C2 H2 124.7 . . ? N1 C2 H2 124.7 . . ? C2 C3 O1 106.6(3) . . ? C2 C3 C4 135.3(4) . . ? O1 C3 C4 118.2(4) . . ? C5 C4 C9 117.8(3) . . ? C5 C4 C3 120.4(4) . . ? C9 C4 C3 121.7(4) . . ? C6 C5 C4 121.2(4) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C5 C6 C7 121.0(4) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C6 C7 C8 117.9(3) . . ? C6 C7 C10 122.2(4) . . ? C8 C7 C10 119.9(4) . . ? C9 C8 C7 121.5(4) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? C8 C9 C4 120.6(4) . . ? C8 C9 H9 119.7 . . ? C4 C9 H9 119.7 . . ? C11 C10 C7 117.0(4) . . ? C11 C10 H10A 108.0 . . ? C7 C10 H10A 108.0 . . ? C11 C10 H10B 108.0 . . ? C7 C10 H10B 108.0 . . ? H10A C10 H10B 107.3 . . ? C12 C11 C18 106.2(4) . . ? C12 C11 C10 127.0(4) . . ? C18 C11 C10 126.6(3) . . ? C11 C12 N2 110.8(3) . . ? C11 C12 H12 124.6 . . ? N2 C12 H12 124.6 . . ? N2 C13 C18 108.8(4) . . ? N2 C13 C14 128.5(4) . . ? C18 C13 C14 122.6(3) . . ? C15 C14 C13 117.1(4) . . ? C15 C14 H14 121.4 . . ? C13 C14 H14 121.4 . . ? C14 C15 C16 121.2(4) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C17 C16 C15 121.1(3) . . ? C17 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? C16 C17 C18 119.4(4) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? C17 C18 C13 118.5(4) . . ? C17 C18 C11 134.3(4) . . ? C13 C18 C11 107.2(3) . . ? N2 C19 H19A 109.5 . . ? N2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N1A C1A O1A 115.0(5) . . ? N1A C1A H1A 122.5 . . ? O1A C1A H1A 122.5 . . ? C3A C2A N1A 110.7(5) . . ? C3A C2A H2A 124.6 . . ? N1A C2A H2A 124.6 . . ? C2A C3A O1A 105.6(3) . . ? C2A C3A C4A 136.7(4) . . ? O1A C3A C4A 117.7(4) . . ? C9A C4A C5A 118.5(3) . . ? C9A C4A C3A 122.5(4) . . ? C5A C4A C3A 119.0(4) . . ? C6A C5A C4A 120.2(4) . . ? C6A C5A H5A 119.9 . . ? C4A C5A H5A 119.9 . . ? C5A C6A C7A 120.8(4) . . ? C5A C6A H6A 119.6 . . ? C7A C6A H6A 119.6 . . ? C8A C7A C6A 118.0(4) . . ? C8A C7A C10A 119.3(4) . . ? C6A C7A C10A 122.6(4) . . ? C9A C8A C7A 121.6(4) . . ? C9A C8A H8A 119.2 . . ? C7A C8A H8A 119.2 . . ? C8A C9A C4A 120.8(4) . . ? C8A C9A H9A 119.6 . . ? C4A C9A H9A 119.6 . . ? C11A C10A C7A 116.5(4) . . ? C11A C10A H10C 108.2 . . ? C7A C10A H10C 108.2 . . ? C11A C10A H10D 108.2 . . ? C7A C10A H10D 108.2 . . ? H10C C10A H10D 107.3 . . ? C12A C11A C18A 104.9(4) . . ? C12A C11A C10A 128.3(4) . . ? C18A C11A C10A 126.8(3) . . ? N2A C12A C11A 111.5(3) . . ? N2A C12A H12A 124.2 . . ? C11A C12A H12A 124.2 . . ? N2A C13A C14A 131.6(4) . . ? N2A C13A C18A 106.5(4) . . ? C14A C13A C18A 121.9(3) . . ? C15A C14A C13A 117.9(4) . . ? C15A C14A H14A 121.0 . . ? C13A C14A H14A 121.0 . . ? C14A C15A C16A 122.0(4) . . ? C14A C15A H15A 119.0 . . ? C16A C15A H15A 119.0 . . ? C17A C16A C15A 120.7(3) . . ? C17A C16A H16A 119.6 . . ? C15A C16A H16A 119.6 . . ? C16A C17A C18A 118.9(4) . . ? C16A C17A H17A 120.6 . . ? C18A C17A H17A 120.6 . . ? C17A C18A C13A 118.6(4) . . ? C17A C18A C11A 133.6(4) . . ? C13A C18A C11A 107.8(3) . . ? N2A C19A H19D 109.5 . . ? N2A C19A H19E 109.5 . . ? H19D C19A H19E 109.5 . . ? N2A C19A H19F 109.5 . . ? H19D C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? N1B C1B O1B 114.6(4) . . ? N1B C1B H1B 122.7 . . ? O1B C1B H1B 122.7 . . ? C3B C2B N1B 110.0(4) . . ? C3B C2B H2B 125.0 . . ? N1B C2B H2B 125.0 . . ? C2B C3B O1B 106.7(3) . . ? C2B C3B C4B 135.1(4) . . ? O1B C3B C4B 118.2(4) . . ? C9B C4B C5B 118.2(3) . . ? C9B C4B C3B 121.5(4) . . ? C5B C4B C3B 120.3(4) . . ? C6B C5B C4B 120.7(4) . . ? C6B C5B H5B 119.6 . . ? C4B C5B H5B 119.6 . . ? C5B C6B C7B 121.4(4) . . ? C5B C6B H6B 119.3 . . ? C7B C6B H6B 119.3 . . ? C8B C7B C6B 117.4(4) . . ? C8B C7B C10B 120.8(4) . . ? C6B C7B C10B 121.7(4) . . ? C9B C8B C7B 121.9(4) . . ? C9B C8B H8B 119.1 . . ? C7B C8B H8B 119.1 . . ? C8B C9B C4B 120.3(4) . . ? C8B C9B H9B 119.8 . . ? C4B C9B H9B 119.8 . . ? C11B C10B C7B 117.5(4) . . ? C11B C10B H10E 107.9 . . ? C7B C10B H10E 107.9 . . ? C11B C10B H10F 107.9 . . ? C7B C10B H10F 107.9 . . ? H10E C10B H10F 107.2 . . ? C12B C11B C18B 106.1(4) . . ? C12B C11B C10B 127.9(4) . . ? C18B C11B C10B 125.9(4) . . ? C11B C12B N2B 111.4(3) . . ? C11B C12B H12B 124.3 . . ? N2B C12B H12B 124.3 . . ? N2B C13B C18B 108.9(4) . . ? N2B C13B C14B 128.2(4) . . ? C18B C13B C14B 122.8(3) . . ? C15B C14B C13B 117.0(4) . . ? C15B C14B H14B 121.5 . . ? C13B C14B H14B 121.5 . . ? C14B C15B C16B 121.3(4) . . ? C14B C15B H15B 119.4 . . ? C16B C15B H15B 119.4 . . ? C17B C16B C15B 121.4(3) . . ? C17B C16B H16B 119.3 . . ? C15B C16B H16B 119.3 . . ? C16B C17B C18B 118.8(4) . . ? C16B C17B H17B 120.6 . . ? C18B C17B H17B 120.6 . . ? C17B C18B C13B 118.6(4) . . ? C17B C18B C11B 134.4(4) . . ? C13B C18B C11B 107.0(3) . . ? N2B C19B H19G 109.5 . . ? N2B C19B H19H 109.5 . . ? H19G C19B H19H 109.5 . . ? N2B C19B H19I 109.5 . . ? H19G C19B H19I 109.5 . . ? H19H C19B H19I 109.5 . . ? N1C C1C O1C 114.8(4) . . ? N1C C1C H1C 122.6 . . ? O1C C1C H1C 122.6 . . ? C3C C2C N1C 110.5(4) . . ? C3C C2C H2C 124.7 . . ? N1C C2C H2C 124.7 . . ? C2C C3C O1C 106.3(3) . . ? C2C C3C C4C 136.1(4) . . ? O1C C3C C4C 117.6(4) . . ? C9C C4C C5C 118.6(3) . . ? C9C C4C C3C 122.1(4) . . ? C5C C4C C3C 119.3(4) . . ? C6C C5C C4C 120.7(4) . . ? C6C C5C H5C 119.7 . . ? C4C C5C H5C 119.7 . . ? C5C C6C C7C 120.7(4) . . ? C5C C6C H6C 119.6 . . ? C7C C6C H6C 119.6 . . ? C8C C7C C6C 118.1(3) . . ? C8C C7C C10C 118.8(4) . . ? C6C C7C C10C 123.1(4) . . ? C9C C8C C7C 121.7(4) . . ? C9C C8C H8C 119.1 . . ? C7C C8C H8C 119.1 . . ? C8C C9C C4C 120.2(4) . . ? C8C C9C H9C 119.9 . . ? C4C C9C H9C 119.9 . . ? C11C C10C C7C 115.8(4) . . ? C11C C10C H10G 108.3 . . ? C7C C10C H10G 108.3 . . ? C11C C10C H10H 108.3 . . ? C7C C10C H10H 108.3 . . ? H10G C10C H10H 107.4 . . ? C12C C11C C18C 105.4(4) . . ? C12C C11C C10C 127.8(3) . . ? C18C C11C C10C 126.7(3) . . ? N2C C12C C11C 111.5(3) . . ? N2C C12C H12C 124.3 . . ? C11C C12C H12C 124.3 . . ? N2C C13C C14C 130.9(4) . . ? N2C C13C C18C 107.6(3) . . ? C14C C13C C18C 121.5(3) . . ? C13C C14C C15C 118.4(4) . . ? C13C C14C H14C 120.8 . . ? C15C C14C H14C 120.8 . . ? C14C C15C C16C 120.9(4) . . ? C14C C15C H15C 119.6 . . ? C16C C15C H15C 119.5 . . ? C17C C16C C15C 121.4(3) . . ? C17C C16C H16C 119.3 . . ? C15C C16C H16C 119.3 . . ? C16C C17C C18C 118.4(4) . . ? C16C C17C H17C 120.8 . . ? C18C C17C H17C 120.8 . . ? C17C C18C C13C 119.2(4) . . ? C17C C18C C11C 133.7(4) . . ? C13C C18C C11C 107.0(3) . . ? N2C C19C H19J 109.5 . . ? N2C C19C H19K 109.5 . . ? H19J C19C H19K 109.5 . . ? N2C C19C H19L 109.5 . . ? H19J C19C H19L 109.5 . . ? H19K C19C H19L 109.5 . . ? N1D C1D O1D 114.4(5) . . ? N1D C1D H1D 122.8 . . ? O1D C1D H1D 122.8 . . ? C3D C2D N1D 110.0(4) . . ? C3D C2D H2D 125.0 . . ? N1D C2D H2D 125.0 . . ? C2D C3D O1D 106.8(3) . . ? C2D C3D C4D 135.5(4) . . ? O1D C3D C4D 117.6(3) . . ? C9D C4D C5D 118.8(3) . . ? C9D C4D C3D 121.4(4) . . ? C5D C4D C3D 119.8(3) . . ? C6D C5D C4D 120.6(4) . . ? C6D C5D H5D 119.7 . . ? C4D C5D H5D 119.7 . . ? C5D C6D C7D 121.2(4) . . ? C5D C6D H6D 119.4 . . ? C7D C6D H6D 119.4 . . ? C8D C7D C6D 117.6(4) . . ? C8D C7D C10D 120.4(4) . . ? C6D C7D C10D 121.9(4) . . ? C9D C8D C7D 121.9(4) . . ? C9D C8D H8D 119.1 . . ? C7D C8D H8D 119.1 . . ? C8D C9D C4D 119.9(4) . . ? C8D C9D H9D 120.1 . . ? C4D C9D H9D 120.1 . . ? C11D C10D C7D 116.4(4) . . ? C11D C10D H10I 108.2 . . ? C7D C10D H10I 108.2 . . ? C11D C10D H10J 108.2 . . ? C7D C10D H10J 108.2 . . ? H10I C10D H10J 107.3 . . ? C12D C11D C18D 106.8(4) . . ? C12D C11D C10D 126.2(4) . . ? C18D C11D C10D 126.9(4) . . ? C11D C12D N2D 111.2(3) . . ? C11D C12D H12D 124.4 . . ? N2D C12D H12D 124.4 . . ? N2D C13D C14D 128.5(4) . . ? N2D C13D C18D 108.7(4) . . ? C14D C13D C18D 122.7(3) . . ? C15D C14D C13D 116.9(4) . . ? C15D C14D H14D 121.5 . . ? C13D C14D H14D 121.5 . . ? C14D C15D C16D 121.1(4) . . ? C14D C15D H15D 119.5 . . ? C16D C15D H15D 119.5 . . ? C17D C16D C15D 121.5(4) . . ? C17D C16D H16D 119.2 . . ? C15D C16D H16D 119.2 . . ? C16D C17D C18D 119.0(4) . . ? C16D C17D H17D 120.5 . . ? C18D C17D H17D 120.5 . . ? C17D C18D C13D 118.8(4) . . ? C17D C18D C11D 134.5(4) . . ? C13D C18D C11D 106.7(3) . . ? N2D C19D H19M 109.5 . . ? N2D C19D H19N 109.5 . . ? H19M C19D H19N 109.5 . . ? N2D C19D H19O 109.5 . . ? H19M C19D H19O 109.5 . . ? H19N C19D H19O 109.5 . . ? N1E C1E O1E 114.9(4) . . ? N1E C1E H1E 122.5 . . ? O1E C1E H1E 122.5 . . ? C3E C2E N1E 111.1(4) . . ? C3E C2E H2E 124.4 . . ? N1E C2E H2E 124.4 . . ? C2E C3E O1E 105.9(3) . . ? C2E C3E C4E 136.2(4) . . ? O1E C3E C4E 117.9(4) . . ? C9E C4E C5E 118.0(3) . . ? C9E C4E C3E 122.2(4) . . ? C5E C4E C3E 119.7(4) . . ? C6E C5E C4E 121.0(4) . . ? C6E C5E H5E 119.5 . . ? C4E C5E H5E 119.5 . . ? C5E C6E C7E 120.9(4) . . ? C5E C6E H6E 119.5 . . ? C7E C6E H6E 119.6 . . ? C8E C7E C6E 118.0(4) . . ? C8E C7E C10E 119.4(4) . . ? C6E C7E C10E 122.6(4) . . ? C9E C8E C7E 121.6(4) . . ? C9E C8E H8E 119.2 . . ? C7E C8E H8E 119.2 . . ? C8E C9E C4E 120.5(4) . . ? C8E C9E H9E 119.7 . . ? C4E C9E H9E 119.7 . . ? C11E C10E C7E 115.1(4) . . ? C11E C10E H10K 108.5 . . ? C7E C10E H10K 108.5 . . ? C11E C10E H10L 108.5 . . ? C7E C10E H10L 108.5 . . ? H10K C10E H10L 107.5 . . ? C12E C11E C18E 105.2(4) . . ? C12E C11E C10E 127.4(4) . . ? C18E C11E C10E 127.3(4) . . ? N2E C12E C11E 111.4(3) . . ? N2E C12E H12E 124.3 . . ? C11E C12E H12E 124.3 . . ? N2E C13E C14E 130.7(4) . . ? N2E C13E C18E 107.0(4) . . ? C14E C13E C18E 122.2(3) . . ? C15E C14E C13E 117.8(4) . . ? C15E C14E H14E 121.1 . . ? C13E C14E H14E 121.1 . . ? C14E C15E C16E 121.8(4) . . ? C14E C15E H15E 119.1 . . ? C16E C15E H15E 119.1 . . ? C17E C16E C15E 121.0(4) . . ? C17E C16E H16E 119.5 . . ? C15E C16E H16E 119.5 . . ? C16E C17E C18E 118.5(4) . . ? C16E C17E H17E 120.8 . . ? C18E C17E H17E 120.8 . . ? C17E C18E C11E 133.8(4) . . ? C17E C18E C13E 118.7(4) . . ? C11E C18E C13E 107.4(3) . . ? N2E C19E H19P 109.5 . . ? N2E C19E H19Q 109.5 . . ? H19P C19E H19Q 109.5 . . ? N2E C19E H19R 109.5 . . ? H19P C19E H19R 109.5 . . ? H19Q C19E H19R 109.5 . . ? 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 O1 C1 1.350(5) . ? O1 C3 1.375(5) . ? O1A C1A 1.356(5) . ? O1A C3A 1.388(5) . ? O1B C1B 1.355(5) . ? O1B C3B 1.378(5) . ? O1C C1C 1.350(5) . ? O1C C3C 1.386(5) . ? O1D C1D 1.354(5) . ? O1D C3D 1.376(5) . ? O1E C1E 1.354(5) . ? O1E C3E 1.387(5) . ? N1 C1 1.271(7) . ? N1 C2 1.385(5) . ? N2 C13 1.378(4) . ? N2 C12 1.395(6) . ? N2 C19 1.448(5) . ? N1A C1A 1.266(7) . ? N1A C2A 1.400(5) . ? N2A C12A 1.360(6) . ? N2A C13A 1.373(4) . ? N2A C19A 1.458(5) . ? N1B C1B 1.273(7) . ? N1B C2B 1.388(5) . ? N2B C13B 1.372(4) . ? N2B C12B 1.393(6) . ? N2B C19B 1.452(6) . ? N1C C1C 1.287(7) . ? N1C C2C 1.391(5) . ? N2C C12C 1.357(6) . ? N2C C13C 1.374(4) . ? N2C C19C 1.456(5) . ? N1D C1D 1.286(7) . ? N1D C2D 1.381(5) . ? N2D C13D 1.380(4) . ? N2D C12D 1.383(6) . ? N2D C19D 1.434(5) . ? N1E C1E 1.268(7) . ? N1E C2E 1.393(5) . ? N2E C12E 1.352(6) . ? N2E C13E 1.368(4) . ? N2E C19E 1.462(6) . ? C1 H1 0.9400 . ? C2 C3 1.332(6) . ? C2 H2 0.9400 . ? C3 C4 1.447(5) . ? C4 C5 1.394(5) . ? C4 C9 1.396(6) . ? C5 C6 1.375(5) . ? C5 H5 0.9400 . ? C6 C7 1.388(6) . ? C6 H6 0.9400 . ? C7 C8 1.392(6) . ? C7 C10 1.509(5) . ? C8 C9 1.375(5) . ? C8 H8 0.9400 . ? C9 H9 0.9400 . ? C10 C11 1.499(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C11 C12 1.359(5) . ? C11 C18 1.434(5) . ? C12 H12 0.9400 . ? C13 C18 1.398(6) . ? C13 C14 1.410(6) . ? C14 C15 1.378(5) . ? C14 H14 0.9400 . ? C15 C16 1.394(6) . ? C15 H15 0.9400 . ? C16 C17 1.386(7) . ? C16 H16 0.9400 . ? C17 C18 1.397(4) . ? C17 H17 0.9400 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 H19C 0.9700 . ? C1A H1A 0.9400 . ? C2A C3A 1.343(6) . ? C2A H2A 0.9400 . ? C3A C4A 1.444(5) . ? C4A C9A 1.383(6) . ? C4A C5A 1.397(6) . ? C5A C6A 1.383(5) . ? C5A H5A 0.9400 . ? C6A C7A 1.398(6) . ? C6A H6A 0.9400 . ? C7A C8A 1.377(6) . ? C7A C10A 1.510(5) . ? C8A C9A 1.374(5) . ? C8A H8A 0.9400 . ? C9A H9A 0.9400 . ? C10A C11A 1.493(7) . ? C10A H10C 0.9800 . ? C10A H10D 0.9800 . ? C11A C12A 1.365(6) . ? C11A C18A 1.441(5) . ? C12A H12A 0.9400 . ? C13A C14A 1.377(6) . ? C13A C18A 1.422(6) . ? C14A C15A 1.364(5) . ? C14A H14A 0.9400 . ? C15A C16A 1.397(6) . ? C15A H15A 0.9400 . ? C16A C17A 1.375(6) . ? C16A H16A 0.9400 . ? C17A C18A 1.405(4) . ? C17A H17A 0.9400 . ? C19A H19D 0.9700 . ? C19A H19E 0.9700 . ? C19A H19F 0.9700 . ? C1B H1B 0.9400 . ? C2B C3B 1.343(6) . ? C2B H2B 0.9400 . ? C3B C4B 1.449(5) . ? C4B C9B 1.395(6) . ? C4B C5B 1.396(5) . ? C5B C6B 1.372(5) . ? C5B H5B 0.9400 . ? C6B C7B 1.394(6) . ? C6B H6B 0.9400 . ? C7B C8B 1.388(6) . ? C7B C10B 1.509(5) . ? C8B C9B 1.375(5) . ? C8B H8B 0.9400 . ? C9B H9B 0.9400 . ? C10B C11B 1.496(6) . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11B C12B 1.344(5) . ? C11B C18B 1.433(5) . ? C12B H12B 0.9400 . ? C13B C18B 1.396(6) . ? C13B C14B 1.403(6) . ? C14B C15B 1.370(5) . ? C14B H14B 0.9400 . ? C15B C16B 1.392(7) . ? C15B H15B 0.9400 . ? C16B C17B 1.385(7) . ? C16B H16B 0.9400 . ? C17B C18B 1.394(5) . ? C17B H17B 0.9400 . ? C19B H19G 0.9700 . ? C19B H19H 0.9700 . ? C19B H19I 0.9700 . ? C1C H1C 0.9400 . ? C2C C3C 1.343(6) . ? C2C H2C 0.9400 . ? C3C C4C 1.452(5) . ? C4C C9C 1.392(6) . ? C4C C5C 1.397(5) . ? C5C C6C 1.380(5) . ? C5C H5C 0.9400 . ? C6C C7C 1.393(6) . ? C6C H6C 0.9400 . ? C7C C8C 1.389(6) . ? C7C C10C 1.517(5) . ? C8C C9C 1.373(5) . ? C8C H8C 0.9400 . ? C9C H9C 0.9400 . ? C10C C11C 1.501(6) . ? C10C H10G 0.9800 . ? C10C H10H 0.9800 . ? C11C C12C 1.374(5) . ? C11C C18C 1.437(5) . ? C12C H12C 0.9400 . ? C13C C14C 1.375(5) . ? C13C C18C 1.422(5) . ? C14C C15C 1.379(5) . ? C14C H14C 0.9400 . ? C15C C16C 1.402(6) . ? C15C H15C 0.9400 . ? C16C C17C 1.375(6) . ? C16C H16C 0.9400 . ? C17C C18C 1.404(4) . ? C17C H17C 0.9400 . ? C19C H19J 0.9700 . ? C19C H19K 0.9700 . ? C19C H19L 0.9700 . ? C1D H1D 0.9400 . ? C2D C3D 1.348(6) . ? C2D H2D 0.9400 . ? C3D C4D 1.462(5) . ? C4D C9D 1.389(6) . ? C4D C5D 1.389(5) . ? C5D C6D 1.377(5) . ? C5D H5D 0.9400 . ? C6D C7D 1.389(6) . ? C6D H6D 0.9400 . ? C7D C8D 1.387(6) . ? C7D C10D 1.511(5) . ? C8D C9D 1.379(5) . ? C8D H8D 0.9400 . ? C9D H9D 0.9400 . ? C10D C11D 1.508(6) . ? C10D H10I 0.9800 . ? C10D H10J 0.9800 . ? C11D C12D 1.341(6) . ? C11D C18D 1.426(5) . ? C12D H12D 0.9400 . ? C13D C14D 1.396(6) . ? C13D C18D 1.397(6) . ? C14D C15D 1.376(5) . ? C14D H14D 0.9400 . ? C15D C16D 1.389(7) . ? C15D H15D 0.9400 . ? C16D C17D 1.377(7) . ? C16D H16D 0.9400 . ? C17D C18D 1.386(5) . ? C17D H17D 0.9400 . ? C19D H19M 0.9700 . ? C19D H19N 0.9700 . ? C19D H19O 0.9700 . ? C1E H1E 0.9400 . ? C2E C3E 1.329(6) . ? C2E H2E 0.9400 . ? C3E C4E 1.448(5) . ? C4E C9E 1.393(6) . ? C4E C5E 1.397(5) . ? C5E C6E 1.380(5) . ? C5E H5E 0.9400 . ? C6E C7E 1.392(6) . ? C6E H6E 0.9400 . ? C7E C8E 1.387(6) . ? C7E C10E 1.511(5) . ? C8E C9E 1.380(5) . ? C8E H8E 0.9400 . ? C9E H9E 0.9400 . ? C10E C11E 1.500(7) . ? C10E H10K 0.9800 . ? C10E H10L 0.9800 . ? C11E C12E 1.377(6) . ? C11E C18E 1.425(5) . ? C12E H12E 0.9400 . ? C13E C14E 1.370(6) . ? C13E C18E 1.427(6) . ? C14E C15E 1.365(5) . ? C14E H14E 0.9400 . ? C15E C16E 1.402(7) . ? C15E H15E 0.9400 . ? C16E C17E 1.377(7) . ? C16E H16E 0.9400 . ? C17E C18E 1.402(4) . ? C17E H17E 0.9400 . ? C19E H19P 0.9700 . ? C19E H19Q 0.9700 . ? C19E H19R 0.9700 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C1E H1E N1C 0.94 2.39 3.327(6) 172.0 . C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556 C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565 C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546 C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757 C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544 C1E H1E N1C 0.94 2.39 3.327(6) 172.0 . C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556 C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565 C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546 C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757 C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544 C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544 C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757 C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546 C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565 C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556 C1E H1E N1C 0.94 2.39 3.327(6) 172.0 . C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544 C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757 C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546 C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565 C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556 C1E H1E N1C 0.94 2.39 3.327(6) 172.0 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 C1 O1 -0.2(5) . . . . ? C3 O1 C1 N1 -0.2(4) . . . . ? C1 N1 C2 C3 0.6(4) . . . . ? N1 C2 C3 O1 -0.7(4) . . . . ? N1 C2 C3 C4 179.6(3) . . . . ? C1 O1 C3 C2 0.5(4) . . . . ? C1 O1 C3 C4 -179.7(3) . . . . ? C2 C3 C4 C5 -13.0(6) . . . . ? O1 C3 C4 C5 167.3(3) . . . . ? C2 C3 C4 C9 167.1(4) . . . . ? O1 C3 C4 C9 -12.6(5) . . . . ? C9 C4 C5 C6 0.4(5) . . . . ? C3 C4 C5 C6 -179.5(3) . . . . ? C4 C5 C6 C7 0.0(5) . . . . ? C5 C6 C7 C8 -0.5(5) . . . . ? C5 C6 C7 C10 176.5(3) . . . . ? C6 C7 C8 C9 0.5(5) . . . . ? C10 C7 C8 C9 -176.5(3) . . . . ? C7 C8 C9 C4 -0.1(5) . . . . ? C5 C4 C9 C8 -0.4(5) . . . . ? C3 C4 C9 C8 179.5(3) . . . . ? C6 C7 C10 C11 32.9(5) . . . . ? C8 C7 C10 C11 -150.2(3) . . . . ? C7 C10 C11 C12 -113.3(4) . . . . ? C7 C10 C11 C18 70.5(5) . . . . ? C18 C11 C12 N2 -0.2(5) . . . . ? C10 C11 C12 N2 -177.0(4) . . . . ? C13 N2 C12 C11 1.4(4) . . . . ? C19 N2 C12 C11 -176.1(4) . . . . ? C12 N2 C13 C18 -2.0(4) . . . . ? C19 N2 C13 C18 175.5(4) . . . . ? C12 N2 C13 C14 -179.2(4) . . . . ? C19 N2 C13 C14 -1.7(7) . . . . ? N2 C13 C14 C15 176.6(4) . . . . ? C18 C13 C14 C15 -0.2(6) . . . . ? C13 C14 C15 C16 0.0(6) . . . . ? C14 C15 C16 C17 1.1(7) . . . . ? C15 C16 C17 C18 -1.9(7) . . . . ? C16 C17 C18 C13 1.6(6) . . . . ? C16 C17 C18 C11 -178.2(5) . . . . ? N2 C13 C18 C17 -178.0(4) . . . . ? C14 C13 C18 C17 -0.6(6) . . . . ? N2 C13 C18 C11 1.9(4) . . . . ? C14 C13 C18 C11 179.3(4) . . . . ? C12 C11 C18 C17 178.8(5) . . . . ? C10 C11 C18 C17 -4.4(8) . . . . ? C12 C11 C18 C13 -1.1(5) . . . . ? C10 C11 C18 C13 175.8(4) . . . . ? C2A N1A C1A O1A 0.3(5) . . . . ? C3A O1A C1A N1A -0.5(5) . . . . ? C1A N1A C2A C3A 0.0(5) . . . . ? N1A C2A C3A O1A -0.3(4) . . . . ? N1A C2A C3A C4A -178.9(4) . . . . ? C1A O1A C3A C2A 0.4(4) . . . . ? C1A O1A C3A C4A 179.4(3) . . . . ? C2A C3A C4A C9A -171.0(4) . . . . ? O1A C3A C4A C9A 10.6(5) . . . . ? C2A C3A C4A C5A 9.0(6) . . . . ? O1A C3A C4A C5A -169.5(3) . . . . ? C9A C4A C5A C6A -0.8(5) . . . . ? C3A C4A C5A C6A 179.2(3) . . . . ? C4A C5A C6A C7A -0.2(5) . . . . ? C5A C6A C7A C8A 1.5(5) . . . . ? C5A C6A C7A C10A -175.2(3) . . . . ? C6A C7A C8A C9A -1.7(5) . . . . ? C10A C7A C8A C9A 175.1(3) . . . . ? C7A C8A C9A C4A 0.6(6) . . . . ? C5A C4A C9A C8A 0.7(5) . . . . ? C3A C4A C9A C8A -179.4(3) . . . . ? C8A C7A C10A C11A 149.8(4) . . . . ? C6A C7A C10A C11A -33.6(5) . . . . ? C7A C10A C11A C12A 110.6(5) . . . . ? C7A C10A C11A C18A -70.8(5) . . . . ? C13A N2A C12A C11A 1.2(5) . . . . ? C19A N2A C12A C11A 177.8(4) . . . . ? C18A C11A C12A N2A -1.3(5) . . . . ? C10A C11A C12A N2A 177.6(4) . . . . ? C12A N2A C13A C14A 179.1(4) . . . . ? C19A N2A C13A C14A 2.5(7) . . . . ? C12A N2A C13A C18A -0.6(4) . . . . ? C19A N2A C13A C18A -177.3(4) . . . . ? N2A C13A C14A C15A -178.0(4) . . . . ? C18A C13A C14A C15A 1.7(6) . . . . ? C13A C14A C15A C16A -0.4(7) . . . . ? C14A C15A C16A C17A -0.9(7) . . . . ? C15A C16A C17A C18A 0.8(7) . . . . ? C16A C17A C18A C13A 0.5(6) . . . . ? C16A C17A C18A C11A 178.1(4) . . . . ? N2A C13A C18A C17A 178.0(4) . . . . ? C14A C13A C18A C17A -1.8(6) . . . . ? N2A C13A C18A C11A -0.2(4) . . . . ? C14A C13A C18A C11A -180.0(4) . . . . ? C12A C11A C18A C17A -176.9(4) . . . . ? C10A C11A C18A C17A 4.2(7) . . . . ? C12A C11A C18A C13A 0.9(4) . . . . ? C10A C11A C18A C13A -178.0(4) . . . . ? C2B N1B C1B O1B -0.7(5) . . . . ? C3B O1B C1B N1B 0.7(5) . . . . ? C1B N1B C2B C3B 0.5(4) . . . . ? N1B C2B C3B O1B 0.0(4) . . . . ? N1B C2B C3B C4B -178.5(3) . . . . ? C1B O1B C3B C2B -0.4(4) . . . . ? C1B O1B C3B C4B 178.4(3) . . . . ? C2B C3B C4B C9B 166.7(4) . . . . ? O1B C3B C4B C9B -11.7(5) . . . . ? C2B C3B C4B C5B -12.0(6) . . . . ? O1B C3B C4B C5B 169.6(3) . . . . ? C9B C4B C5B C6B -1.2(5) . . . . ? C3B C4B C5B C6B 177.5(3) . . . . ? C4B C5B C6B C7B 1.2(5) . . . . ? C5B C6B C7B C8B -1.0(5) . . . . ? C5B C6B C7B C10B 177.9(3) . . . . ? C6B C7B C8B C9B 0.8(5) . . . . ? C10B C7B C8B C9B -178.1(3) . . . . ? C7B C8B C9B C4B -0.8(5) . . . . ? C5B C4B C9B C8B 1.0(5) . . . . ? C3B C4B C9B C8B -177.7(3) . . . . ? C8B C7B C10B C11B -145.7(4) . . . . ? C6B C7B C10B C11B 35.4(5) . . . . ? C7B C10B C11B C12B -116.1(5) . . . . ? C7B C10B C11B C18B 65.8(5) . . . . ? C18B C11B C12B N2B 0.6(5) . . . . ? C10B C11B C12B N2B -177.8(4) . . . . ? C13B N2B C12B C11B 0.7(5) . . . . ? C19B N2B C12B C11B -176.9(4) . . . . ? C12B N2B C13B C18B -1.7(4) . . . . ? C19B N2B C13B C18B 175.9(4) . . . . ? C12B N2B C13B C14B -178.5(4) . . . . ? C19B N2B C13B C14B -0.9(7) . . . . ? N2B C13B C14B C15B 176.7(4) . . . . ? C18B C13B C14B C15B 0.4(6) . . . . ? C13B C14B C15B C16B -0.5(7) . . . . ? C14B C15B C16B C17B 1.0(7) . . . . ? C15B C16B C17B C18B -1.3(7) . . . . ? C16B C17B C18B C13B 1.2(6) . . . . ? C16B C17B C18B C11B -178.6(5) . . . . ? N2B C13B C18B C17B -177.7(4) . . . . ? C14B C13B C18B C17B -0.7(6) . . . . ? N2B C13B C18B C11B 2.1(5) . . . . ? C14B C13B C18B C11B 179.1(4) . . . . ? C12B C11B C18B C17B 178.1(5) . . . . ? C10B C11B C18B C17B -3.5(8) . . . . ? C12B C11B C18B C13B -1.7(5) . . . . ? C10B C11B C18B C13B 176.8(4) . . . . ? C2C N1C C1C O1C -0.9(5) . . . . ? C3C O1C C1C N1C 0.8(4) . . . . ? C1C N1C C2C C3C 0.6(4) . . . . ? N1C C2C C3C O1C -0.1(4) . . . . ? N1C C2C C3C C4C 178.2(3) . . . . ? C1C O1C C3C C2C -0.4(4) . . . . ? C1C O1C C3C C4C -179.0(3) . . . . ? C2C C3C C4C C9C -165.1(4) . . . . ? O1C C3C C4C C9C 13.0(5) . . . . ? C2C C3C C4C C5C 13.9(6) . . . . ? O1C C3C C4C C5C -167.9(3) . . . . ? C9C C4C C5C C6C 0.3(5) . . . . ? C3C C4C C5C C6C -178.8(3) . . . . ? C4C C5C C6C C7C -0.2(5) . . . . ? C5C C6C C7C C8C 0.4(5) . . . . ? C5C C6C C7C C10C -177.9(3) . . . . ? C6C C7C C8C C9C -0.5(5) . . . . ? C10C C7C C8C C9C 177.8(3) . . . . ? C7C C8C C9C C4C 0.6(6) . . . . ? C5C C4C C9C C8C -0.5(5) . . . . ? C3C C4C C9C C8C 178.6(3) . . . . ? C8C C7C C10C C11C 148.8(3) . . . . ? C6C C7C C10C C11C -32.9(5) . . . . ? C7C C10C C11C C12C 113.7(4) . . . . ? C7C C10C C11C C18C -69.1(5) . . . . ? C13C N2C C12C C11C 1.3(4) . . . . ? C19C N2C C12C C11C 176.8(4) . . . . ? C18C C11C C12C N2C -1.1(4) . . . . ? C10C C11C C12C N2C 176.5(4) . . . . ? C12C N2C C13C C14C -179.1(4) . . . . ? C19C N2C C13C C14C 5.3(6) . . . . ? C12C N2C C13C C18C -1.0(4) . . . . ? C19C N2C C13C C18C -176.6(3) . . . . ? N2C C13C C14C C15C -179.3(4) . . . . ? C18C C13C C14C C15C 2.8(6) . . . . ? C13C C14C C15C C16C -1.2(6) . . . . ? C14C C15C C16C C17C -0.2(7) . . . . ? C15C C16C C17C C18C 0.1(6) . . . . ? C16C C17C C18C C13C 1.5(6) . . . . ? C16C C17C C18C C11C 179.4(4) . . . . ? N2C C13C C18C C17C 178.7(3) . . . . ? C14C C13C C18C C17C -3.0(6) . . . . ? N2C C13C C18C C11C 0.3(4) . . . . ? C14C C13C C18C C11C 178.6(3) . . . . ? C12C C11C C18C C17C -177.6(4) . . . . ? C10C C11C C18C C17C 4.7(7) . . . . ? C12C C11C C18C C13C 0.5(4) . . . . ? C10C C11C C18C C13C -177.2(3) . . . . ? C2D N1D C1D O1D -0.1(5) . . . . ? C3D O1D C1D N1D -0.2(4) . . . . ? C1D N1D C2D C3D 0.4(5) . . . . ? N1D C2D C3D O1D -0.6(4) . . . . ? N1D C2D C3D C4D 179.8(4) . . . . ? C1D O1D C3D C2D 0.5(4) . . . . ? C1D O1D C3D C4D -179.8(3) . . . . ? C2D C3D C4D C9D 170.8(4) . . . . ? O1D C3D C4D C9D -8.8(5) . . . . ? C2D C3D C4D C5D -9.0(6) . . . . ? O1D C3D C4D C5D 171.4(3) . . . . ? C9D C4D C5D C6D 0.5(5) . . . . ? C3D C4D C5D C6D -179.7(3) . . . . ? C4D C5D C6D C7D 0.2(5) . . . . ? C5D C6D C7D C8D -1.3(5) . . . . ? C5D C6D C7D C10D 175.3(3) . . . . ? C6D C7D C8D C9D 1.8(6) . . . . ? C10D C7D C8D C9D -174.8(3) . . . . ? C7D C8D C9D C4D -1.1(6) . . . . ? C5D C4D C9D C8D 0.0(5) . . . . ? C3D C4D C9D C8D -179.8(3) . . . . ? C8D C7D C10D C11D -145.4(4) . . . . ? C6D C7D C10D C11D 38.1(5) . . . . ? C7D C10D C11D C12D -115.2(5) . . . . ? C7D C10D C11D C18D 67.0(5) . . . . ? C18D C11D C12D N2D 0.4(5) . . . . ? C10D C11D C12D N2D -177.7(4) . . . . ? C13D N2D C12D C11D 0.3(5) . . . . ? C19D N2D C12D C11D -177.5(4) . . . . ? C12D N2D C13D C14D -178.1(4) . . . . ? C19D N2D C13D C14D -0.3(6) . . . . ? C12D N2D C13D C18D -0.9(4) . . . . ? C19D N2D C13D C18D 176.9(4) . . . . ? N2D C13D C14D C15D 176.1(4) . . . . ? C18D C13D C14D C15D -0.7(6) . . . . ? C13D C14D C15D C16D 0.4(7) . . . . ? C14D C15D C16D C17D 0.6(7) . . . . ? C15D C16D C17D C18D -1.4(7) . . . . ? C16D C17D C18D C13D 1.2(6) . . . . ? C16D C17D C18D C11D -177.0(5) . . . . ? N2D C13D C18D C17D -177.5(4) . . . . ? C14D C13D C18D C17D -0.1(6) . . . . ? N2D C13D C18D C11D 1.2(4) . . . . ? C14D C13D C18D C11D 178.5(4) . . . . ? C12D C11D C18D C17D 177.3(5) . . . . ? C10D C11D C18D C17D -4.5(8) . . . . ? C12D C11D C18D C13D -1.0(5) . . . . ? C10D C11D C18D C13D 177.2(4) . . . . ? C2E N1E C1E O1E 0.1(5) . . . . ? C3E O1E C1E N1E 0.0(4) . . . . ? C1E N1E C2E C3E -0.2(5) . . . . ? N1E C2E C3E O1E 0.2(4) . . . . ? N1E C2E C3E C4E 179.2(3) . . . . ? C1E O1E C3E C2E -0.1(4) . . . . ? C1E O1E C3E C4E -179.3(3) . . . . ? C2E C3E C4E C9E -169.3(4) . . . . ? O1E C3E C4E C9E 9.7(5) . . . . ? C2E C3E C4E C5E 8.8(6) . . . . ? O1E C3E C4E C5E -172.2(3) . . . . ? C9E C4E C5E C6E -0.4(5) . . . . ? C3E C4E C5E C6E -178.6(3) . . . . ? C4E C5E C6E C7E -0.9(5) . . . . ? C5E C6E C7E C8E 1.5(5) . . . . ? C5E C6E C7E C10E -176.1(3) . . . . ? C6E C7E C8E C9E -0.9(5) . . . . ? C10E C7E C8E C9E 176.8(4) . . . . ? C7E C8E C9E C4E -0.4(6) . . . . ? C5E C4E C9E C8E 1.1(5) . . . . ? C3E C4E C9E C8E 179.2(3) . . . . ? C8E C7E C10E C11E 144.5(4) . . . . ? C6E C7E C10E C11E -37.9(5) . . . . ? C7E C10E C11E C12E 116.2(5) . . . . ? C7E C10E C11E C18E -67.0(6) . . . . ? C13E N2E C12E C11E 0.8(5) . . . . ? C19E N2E C12E C11E 177.7(4) . . . . ? C18E C11E C12E N2E -0.6(5) . . . . ? C10E C11E C12E N2E 176.7(4) . . . . ? C12E N2E C13E C14E 178.8(4) . . . . ? C19E N2E C13E C14E 1.8(7) . . . . ? C12E N2E C13E C18E -0.7(4) . . . . ? C19E N2E C13E C18E -177.7(4) . . . . ? N2E C13E C14E C15E -177.6(4) . . . . ? C18E C13E C14E C15E 1.8(6) . . . . ? C13E C14E C15E C16E -0.6(7) . . . . ? C14E C15E C16E C17E -0.9(7) . . . . ? C15E C16E C17E C18E 1.0(7) . . . . ? C16E C17E C18E C11E 176.9(5) . . . . ? C16E C17E C18E C13E 0.2(6) . . . . ? C12E C11E C18E C17E -176.8(5) . . . . ? C10E C11E C18E C17E 5.9(8) . . . . ? C12E C11E C18E C13E 0.1(4) . . . . ? C10E C11E C18E C13E -177.2(4) . . . . ? N2E C13E C18E C17E 177.9(4) . . . . ? C14E C13E C18E C17E -1.7(6) . . . . ? N2E C13E C18E C11E 0.4(4) . . . . ? C14E C13E C18E C11E -179.2(4) . . . . ?