#------------------------------------------------------------------------------ #$Date: 2023-12-12 02:42:25 +0200 (Tue, 12 Dec 2023) $ #$Revision: 288236 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247850.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_7247850 loop_ _publ_author_name 'Duhan, Vaishaly' 'Yadav, Shivani' 'Len, Christophe' 'Lochab, Bimlesh' _publ_section_title ; The mechanochemical synthesis of environmentally benign fully biobased 4th generation benzoxazines and their polymers: mechanistic insights into the catalytic activity of latent catalysts ; _journal_name_full 'Green Chemistry' _journal_paper_doi 10.1039/D3GC03522K _journal_year 2024 _chemical_formula_moiety 'C21 H21 N O5' _chemical_formula_sum 'C21 H21 N O5' _chemical_formula_weight 367.405 _chemical_name_systematic 1,3-benozoxazine _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _audit_creation_date 2023-09-28 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-09-28 deposited with the CCDC. 2023-12-08 downloaded from the CCDC. ; _cell_angle_alpha 71.148(3) _cell_angle_beta 82.961(3) _cell_angle_gamma 81.232(3) _cell_formula_units_Z 2 _cell_length_a 7.9414(6) _cell_length_b 9.2292(7) _cell_length_c 13.4539(11) _cell_measurement_reflns_used 9937 _cell_measurement_temperature 289(2) _cell_measurement_theta_max 31.47 _cell_measurement_theta_min 2.40 _cell_volume 919.44(13) _computing_cell_refinement 'SAINT V8.35A (?, 2016)' _computing_data_reduction 'SAINT V8.35A (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5-alpha (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 289.27 _diffrn_measured_fraction_theta_full 0.9880 _diffrn_measured_fraction_theta_max 0.9864 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0419 _diffrn_reflns_av_unetI/netI 0.0381 _diffrn_reflns_Laue_measured_fraction_full 0.9880 _diffrn_reflns_Laue_measured_fraction_max 0.9864 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 16262 _diffrn_reflns_point_group_measured_fraction_full 0.9880 _diffrn_reflns_point_group_measured_fraction_max 0.9864 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_min 2.40 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5623 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour 'pale white' _exptl_crystal_density_diffrn 1.327 _exptl_crystal_description block _exptl_crystal_F_000 388.273 _refine_diff_density_max 0.1830 _refine_diff_density_min -0.1980 _refine_diff_density_rms 0.0367 _refine_ls_d_res_high 0.7994 _refine_ls_d_res_low 8.4919 _refine_ls_extinction_coef 0.093(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0890 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 36 _refine_ls_number_parameters 248 _refine_ls_number_reflns 3710 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0890 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0480 _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1954P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1248 _refine_ls_wR_factor_ref 0.1397 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 9 _reflns_limit_h_min -9 _reflns_limit_k_max 11 _reflns_limit_k_min -10 _reflns_limit_l_max 16 _reflns_limit_l_min 0 _reflns_number_gt 2908 _reflns_number_total 3710 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_VD119BNZX_0m_a.res in P-1 CELL 0.71073 7.9414 9.2292 13.4539 71.148 82.961 81.232 ZERR 2 0.0006 0.0007 0.0011 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 42 42 2 10 L.S. 20 PLAN 30 TEMP 16.12 CONF ACTA BOND $H FMAP 2 MORE -1 EXTI 0.092805 OMIT 1 0 0 WGHT 0.056493 0.195377 FVAR 2.050178 REM REM REM O4 4 0.12975 0.63624 0.46601 11.00000 0.06785 0.05441 0.04180 = -0.01758 0.00226 -0.00694 AFIX 147 H4 2 0.17904 0.54805 0.48182 11.00000 -1.50000 AFIX 0 O2 4 0.26185 0.35190 0.26451 11.00000 0.07814 0.06925 0.04685 = -0.03109 0.00030 -0.01891 O5 4 0.02928 0.92878 0.38877 11.00000 0.07208 0.05306 0.06974 = -0.02073 -0.00549 -0.00147 O3 4 0.28563 0.24773 0.65586 11.00000 0.05925 0.08700 0.04573 = -0.02039 -0.00023 -0.01003 N1 3 0.31841 0.39021 0.42447 11.00000 0.05343 0.04784 0.03868 = -0.01550 0.00087 -0.01321 O1 4 0.36194 0.27571 0.09649 11.00000 0.16908 0.07496 0.04448 = -0.03048 -0.00570 -0.00772 C15 1 0.12068 0.69223 0.35974 11.00000 0.04334 0.05742 0.04180 = -0.01434 0.00132 -0.01153 C14 1 0.15875 0.59954 0.29429 11.00000 0.04524 0.06280 0.04304 = -0.01753 0.00007 -0.01139 C7 1 0.34014 0.22323 0.48190 11.00000 0.07366 0.04719 0.04818 = -0.01891 0.00116 -0.01549 AFIX 23 H7a 2 0.23251 0.18253 0.48757 11.00000 -1.20000 H7b 2 0.42384 0.17123 0.44208 11.00000 -1.20000 AFIX 0 C6 1 0.48241 0.44846 0.37902 11.00000 0.05128 0.05199 0.04889 = -0.01584 0.00014 -0.01082 AFIX 23 H6a 2 0.46923 0.55951 0.36401 11.00000 -1.20000 H6b 2 0.56734 0.40394 0.43000 11.00000 -1.20000 AFIX 0 C16 1 0.06780 0.85021 0.31664 11.00000 0.04890 0.05979 0.05621 = -0.01507 -0.00050 -0.00950 C8 1 0.20104 0.42654 0.34307 11.00000 0.05410 0.06258 0.04007 = -0.02369 0.00398 -0.01675 AFIX 13 H8 2 0.09425 0.38598 0.37719 11.00000 -1.20000 AFIX 0 C10 1 0.39634 0.18995 0.58852 11.00000 0.05509 0.04236 0.05048 = -0.01338 0.00090 -0.01158 C9 1 0.43063 0.36410 0.22841 11.00000 0.07523 0.04845 0.03905 = -0.01321 0.00943 -0.00396 C5 1 0.54398 0.40951 0.27922 11.00000 0.05962 0.04718 0.04842 = -0.00998 0.00686 -0.00212 C19 1 0.14461 0.66640 0.18654 11.00000 0.06624 0.08021 0.04297 = -0.01905 -0.00386 -0.00658 AFIX 43 H19 2 0.16876 0.60533 0.14229 11.00000 -1.20000 AFIX 0 C17 1 0.05617 0.91416 0.20968 11.00000 0.06451 0.06631 0.06197 = -0.00557 -0.00529 -0.00503 AFIX 43 H17 2 0.02212 1.01913 0.18091 11.00000 -1.20000 AFIX 0 C18 1 0.09549 0.82124 0.14504 11.00000 0.07375 0.08800 0.04594 = -0.00626 -0.00785 -0.00389 AFIX 43 H18 2 0.08841 0.86459 0.07272 11.00000 -1.20000 AFIX 0 C20 1 -0.05133 1.08369 0.35209 11.00000 0.08751 0.05015 0.09482 = -0.01854 -0.00934 -0.00372 AFIX 137 H20a 2 0.02449 1.14568 0.30016 11.00000 -1.50000 H20b 2 -0.15465 1.08512 0.32129 11.00000 -1.50000 H20c 2 -0.07802 1.12440 0.41018 11.00000 -1.50000 AFIX 0 C11 1 0.53118 0.10670 0.63992 11.00000 0.06452 0.05333 0.09436 = -0.01998 -0.01171 -0.00209 AFIX 43 H11 2 0.62609 0.05584 0.61211 11.00000 -1.20000 AFIX 0 C4 1 0.71314 0.41851 0.23665 11.00000 0.06436 0.06562 0.06911 = -0.00485 0.01406 0.00329 AFIX 43 H4a 2 0.79010 0.44985 0.27009 11.00000 -1.20000 AFIX 0 C12 1 0.50038 0.11157 0.74527 11.00000 0.09108 0.07252 0.06636 = 0.00787 -0.03144 -0.02775 AFIX 43 H12 2 0.57128 0.06386 0.79974 11.00000 -1.20000 AFIX 0 C1 1 0.48586 0.32248 0.13718 11.00000 0.12545 0.04944 0.03787 = -0.01253 0.00496 0.00281 C13 1 0.35321 0.19601 0.75110 11.00000 0.07947 0.10581 0.04199 = -0.01020 -0.00426 -0.03555 AFIX 43 H13 2 0.30229 0.21749 0.81162 11.00000 -1.20000 AFIX 0 C2 1 0.65458 0.33330 0.09716 11.00000 0.13460 0.06959 0.04898 = -0.01017 0.03608 0.01965 AFIX 43 H2 2 0.69267 0.30748 0.03618 11.00000 -1.20000 AFIX 0 C3 1 0.76610 0.38193 0.14694 11.00000 0.09204 0.08365 0.07622 = -0.00769 0.03298 0.01183 AFIX 43 H3 2 0.87858 0.38978 0.11890 11.00000 -1.20000 AFIX 0 C00R 1 0.40848 0.23005 0.00412 11.00000 0.25864 0.08398 0.04658 = -0.03492 -0.00341 -0.00739 AFIX 137 H00a 2 0.44789 0.31515 -0.05222 11.00000 -1.50000 H00b 2 0.49799 0.14521 0.01819 11.00000 -1.50000 H00c 2 0.31088 0.19906 -0.01572 11.00000 -1.50000 AFIX 0 HKLF 4 END Q2 1 0.259259 0.3125 0.088889 11 0.05 0.17 Q3 1 0.259259 0.28125 0.8 11 0.05 0.17 Q5 1 0.444444 0.09375 0.6 11 0.05 0.15 Q1 1 0.407407 0.28125 0.111111 11 0.05 0.18 Q4 1 0.666667 0.375 0.2 11 0.05 0.16 REM The information below was added by Olex2. REM REM R1 = 0.0480 for 2908 Fo > 4sig(Fo) and 0.0614 for all 3710 data REM 248 parameters refined using 0 restraints REM Highest difference peak 0.1830, deepest hole -0.1980 REM Mean Shift 0.0002, Max Shift 0.0008. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0614 REM R1_gt = 0.0480 REM wR_ref = 0.1397 REM GOOF = 1.0890 REM Shift_max = 0.0008 REM Shift_mean = 0.0002 REM Reflections_all = 3710 REM Reflections_gt = 2908 REM Parameters = 248 REM Hole = -0.1980 REM Peak = 0.1830 REM Flack = n/a ; _cod_data_source_file d3gc03522k2.cif _cod_data_source_block mo_VD119BNZX_0m_a _cod_database_code 7247850 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C8(H8) 2.b Secondary CH2 refined with riding coordinates: C7(H7a,H7b), C6(H6a,H6b) 2.c Aromatic/amide H refined with riding coordinates: C19(H19), C17(H17), C18(H18), C11(H11), C4(H4a), C12(H12), C13(H13), C2(H2), C3(H3) 2.d Idealised Me refined as rotating group: C20(H20a,H20b,H20c), C00R(H00a,H00b,H00c) 2.e Idealised tetrahedral OH refined as rotating group: O4(H4) ; _iucr_refine_fcf_details ; data_mo_VD119BNZX_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5-alpha (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 7.9414(6) _cell_length_b 9.2292(7) _cell_length_c 13.4539(11) _cell_angle_alpha 71.148(3) _cell_angle_beta 82.961(3) _cell_angle_gamma 81.232(3) _cell_volume 919.44(13) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -9 -5 1 1.794 2.644 1.132 38.487 o -9 -4 1 0.664 1.269 0.793 89.836 o -9 -4 2 0.342 0.281 0.727 133.231 o -9 -3 1 0.079 -0.482 0.589 252.357 o -9 -3 2 0.586 1.234 0.789 94.603 o -9 -3 3 1.287 1.561 0.939 56.251 o -9 -2 1 0.420 0.192 0.598 161.865 o -9 -2 2 0.265 0.007 0.558 213.668 o -9 -2 3 1.472 1.010 0.861 58.413 o -9 -2 4 4.106 7.244 1.250 19.956 o -9 -1 1 0.420 -0.142 0.384 256.395 o -9 -1 2 2.628 3.426 0.737 40.090 o -9 -1 3 2.322 2.882 0.868 40.901 o -9 -1 4 0.567 1.025 0.793 96.448 o -9 -1 5 0.316 0.228 0.918 95.098 o -9 0 1 1.061 1.167 0.827 71.173 o -9 0 2 0.589 0.846 0.576 135.731 o -9 0 3 0.497 2.815 0.623 113.938 o -9 0 4 1.046 0.671 0.555 102.252 o -9 0 5 0.477 1.155 0.658 125.828 o -9 1 1 0.414 0.519 0.436 214.525 o -9 1 2 0.039 0.293 0.527 309.587 o -9 1 3 0.118 -0.061 0.436 385.360 o -9 1 4 2.800 2.677 0.603 42.170 o -9 2 1 0.153 -0.089 0.635 201.454 o -9 2 2 0.122 -0.415 0.453 361.138 o -9 2 3 0.049 -0.532 0.497 359.256 o -9 2 4 0.206 -0.284 0.525 252.117 o -9 3 1 0.195 -0.483 0.407 358.826 o -9 3 2 0.021 -0.751 0.422 518.968 o -8 -7 1 0.005 1.250 1.097 76.399 o -8 -6 1 4.636 4.274 0.910 22.659 o -8 -6 2 0.013 -0.273 0.851 134.749 o -8 -6 3 1.446 3.310 0.898 51.583 o -8 -5 1 0.633 0.272 0.567 140.408 o -8 -5 2 0.409 0.703 0.582 159.681 o -8 -5 3 4.728 3.479 0.968 22.117 o -8 -5 4 0.025 -1.632 0.652 224.574 o -8 -4 1 3.641 5.182 0.861 27.697 o -8 -4 2 3.508 4.735 0.861 28.861 o -8 -4 3 0.000 0.479 0.580 267.627 o -8 -4 4 15.226 17.097 1.618 4.998 o -8 -4 5 15.784 15.928 1.560 4.894 o -8 -3 1 0.459 0.261 0.467 198.538 o -8 -3 2 1.585 0.490 0.475 81.806 o -8 -3 3 18.154 19.576 1.647 3.994 o -8 -3 4 13.915 13.013 1.504 5.838 o -8 -3 5 5.207 4.435 0.884 20.566 o -8 -3 6 12.850 11.280 1.561 6.401 o -8 -2 1 28.697 29.755 1.745 2.089 o -8 -2 2 5.263 5.706 0.811 20.350 o -8 -2 3 0.597 1.123 0.534 140.287 o -8 -2 4 1.637 0.881 0.747 61.601 o -8 -2 5 2.078 1.173 0.633 56.173 o -8 -2 6 2.681 3.020 1.178 29.803 o -8 -2 7 10.784 11.965 1.577 7.569 o -8 -1 1 7.226 8.394 0.963 13.696 o -8 -1 2 2.299 0.374 0.714 50.588 o -8 -1 3 2.835 3.833 0.707 37.948 o -8 -1 4 19.744 24.748 3.250 2.726 o -8 -1 5 1.435 1.273 0.636 73.161 o -8 -1 6 0.046 0.715 0.814 133.996 o -8 -1 7 0.550 0.697 0.723 111.507 o -8 0 1 0.306 0.598 0.350 294.132 o -8 0 2 32.284 34.658 1.948 1.715 o -8 0 3 35.527 35.168 1.790 1.514 o -8 0 4 1.384 1.034 0.429 91.525 o -8 0 5 13.596 11.907 1.440 6.123 o -8 0 6 6.977 8.014 1.209 13.234 o -8 0 7 0.039 -0.009 0.868 127.142 o -8 0 8 28.055 33.372 2.553 1.964 o -8 1 1 0.341 0.476 0.317 303.737 o -8 1 2 13.745 13.218 0.961 6.421 o -8 1 3 25.378 24.903 1.332 2.608 o -8 1 4 25.684 27.913 1.682 2.453 o -8 1 5 1.250 0.420 0.834 67.509 o -8 1 6 6.396 6.059 0.759 16.986 o -8 1 7 0.015 -0.173 0.523 348.935 o -8 1 8 8.080 11.116 1.178 11.158 o -8 2 1 4.916 4.859 0.593 23.691 o -8 2 2 1.234 0.705 0.365 108.591 o -8 2 3 4.200 3.143 0.488 29.841 o -8 2 4 0.080 -0.297 0.321 669.416 o -8 2 5 2.254 2.960 0.555 51.237 o -8 2 6 0.259 -0.395 0.718 149.133 o -8 2 7 0.603 0.358 0.466 168.510 o -8 2 8 3.329 4.594 1.283 23.617 o -8 3 1 21.582 24.827 1.121 3.277 o -8 3 2 1.365 1.219 0.558 81.783 o -8 3 3 0.558 0.627 0.369 198.547 o -8 3 4 0.418 0.936 0.361 228.728 o -8 3 5 6.539 5.684 0.793 16.576 o -8 3 6 2.363 2.166 0.676 47.315 o -8 3 7 0.755 0.855 0.482 135.939 o -8 4 1 5.644 4.917 0.388 21.499 o -8 4 2 7.441 8.032 0.542 14.643 o -8 4 3 14.276 13.222 0.860 6.207 o -8 4 4 1.254 0.963 0.337 107.212 o -8 4 5 4.050 3.187 0.562 30.174 o -8 4 6 1.065 -0.204 0.367 130.689 o -8 5 1 2.879 3.569 1.183 28.120 o -8 5 2 0.175 1.486 1.051 75.708 o -8 5 3 10.988 15.042 2.466 5.701 o -8 5 4 23.408 25.861 2.799 2.449 o -7 -8 1 0.518 0.646 0.483 172.452 o -7 -7 1 0.081 -0.281 0.684 191.822 o -7 -7 2 5.262 3.487 0.820 21.267 o -7 -7 3 14.757 15.801 1.634 5.217 o -7 -6 1 6.588 6.951 0.990 15.211 o -7 -6 2 0.547 -0.617 0.557 158.634 o -7 -6 3 0.046 -0.354 0.524 328.498 o -7 -6 4 1.315 1.319 0.689 73.275 o -7 -6 5 5.803 3.798 0.898 18.728 o -7 -5 1 3.760 5.470 1.013 24.880 o -7 -5 2 0.035 0.151 0.433 455.627 o -7 -5 3 3.746 4.265 0.806 28.461 o -7 -5 4 3.855 4.979 1.085 23.795 o -7 -5 5 1.926 2.107 0.749 52.228 o -7 -5 6 6.272 5.173 0.980 16.485 o -7 -4 1 3.719 1.868 0.513 34.697 o -7 -4 2 3.008 2.683 0.636 38.988 o -7 -4 3 2.367 2.897 0.649 46.731 o -7 -4 4 14.989 13.126 1.328 5.517 o -7 -4 5 4.064 2.736 0.752 28.265 o -7 -4 6 5.989 4.520 0.920 17.784 o -7 -4 7 2.104 1.758 0.891 44.590 o -7 -3 1 12.723 20.951 1.474 5.990 o -7 -3 2 4.531 4.806 0.784 24.034 o -7 -3 3 0.209 0.475 0.431 294.433 o -7 -3 4 6.684 5.104 0.812 16.303 o -7 -3 5 0.620 0.446 0.483 159.506 o 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51.163 2.473 0.932 o 7 -2 1 77.351 80.445 3.693 0.391 o 7 -2 2 2.710 3.040 0.456 45.880 o 7 -2 3 18.625 21.027 0.983 4.113 o 7 -2 4 72.554 64.883 2.973 0.456 o 7 -2 5 52.275 58.664 2.157 0.781 o 7 -2 6 25.461 27.549 1.198 2.577 o 7 -2 7 66.684 77.690 3.789 0.488 o 7 -2 8 0.027 -0.061 0.370 648.364 o 7 -2 9 9.776 9.076 1.069 9.720 o 7 -2 10 0.777 0.935 0.526 124.835 o 7 -1 0 37.429 38.604 2.199 1.355 o 7 -1 1 0.930 1.089 0.329 136.175 o 7 -1 2 119.318 114.260 6.909 0.174 o 7 -1 3 38.591 35.886 2.194 1.314 o 7 -1 4 43.497 35.298 1.826 1.130 o 7 -1 5 12.084 16.864 1.085 7.037 o 7 -1 6 2.905 3.974 0.490 41.067 o 7 -1 7 8.449 8.839 1.088 11.286 o 7 -1 8 13.311 11.478 1.164 6.597 o 7 -1 9 0.087 -0.231 0.272 805.163 o 7 -1 10 2.448 1.508 0.578 50.151 o 7 -1 11 5.821 6.978 1.242 15.526 o 7 0 0 1.393 1.128 0.466 87.811 o 7 0 1 20.245 18.253 1.612 3.554 o 7 0 2 19.085 21.754 1.952 3.559 o 7 0 3 29.920 22.428 1.843 2.040 o 7 0 4 32.046 35.375 1.985 1.722 o 7 0 5 6.801 4.965 0.660 16.664 o 7 0 6 10.031 12.250 1.036 9.145 o 7 0 7 1.584 1.021 0.279 89.874 o 7 0 8 11.120 9.614 0.858 8.692 o 7 0 9 11.286 7.946 0.878 8.695 o 7 0 10 1.387 0.480 0.863 61.646 o 7 0 11 0.271 1.680 0.548 174.229 o 7 0 12 0.026 -0.148 0.977 101.778 o 7 1 0 39.108 31.848 1.628 1.351 o 7 1 1 0.102 -0.323 0.224 924.401 o 7 1 2 0.241 0.349 0.304 392.582 o 7 1 3 168.377 172.938 4.992 0.096 o 7 1 4 19.679 29.557 1.355 3.484 o 7 1 5 29.579 37.298 1.651 1.939 o 7 1 6 3.721 3.566 0.605 31.820 o 7 1 7 31.067 35.180 2.022 1.791 o 7 1 8 4.804 6.741 0.541 23.504 o 7 1 9 6.101 4.758 0.565 19.177 o 7 1 10 4.221 3.238 0.762 26.849 o 7 1 11 0.301 -0.294 0.332 352.735 o 7 1 12 2.340 2.693 0.645 47.629 o 7 2 0 13.055 11.187 1.201 6.727 o 7 2 1 178.090 211.833 8.863 0.080 o 7 2 2 76.159 67.516 2.901 0.422 o 7 2 3 13.392 14.802 1.304 6.197 o 7 2 4 24.496 21.153 1.146 2.837 o 7 2 5 76.663 85.990 3.801 0.390 o 7 2 6 12.090 11.014 0.906 7.706 o 7 2 7 5.405 4.721 0.492 22.149 o 7 2 8 3.891 3.830 0.462 31.786 o 7 2 9 0.861 1.017 0.297 150.127 o 7 2 10 9.270 7.487 0.804 11.086 o 7 2 11 7.158 7.863 0.748 14.708 o 7 2 12 0.088 -0.151 0.357 558.865 o 7 3 0 160.575 161.374 5.732 0.104 o 7 3 1 12.557 10.187 1.036 7.300 o 7 3 2 222.463 202.580 6.613 0.058 o 7 3 3 42.469 54.825 2.423 1.053 o 7 3 4 35.500 36.553 2.133 1.476 o 7 3 5 13.232 12.926 1.050 6.656 o 7 3 6 8.330 6.631 0.590 13.132 o 7 3 7 10.491 9.289 0.672 9.586 o 7 3 8 16.421 14.057 0.904 5.153 o 7 3 9 2.672 3.376 0.446 46.045 o 7 3 10 19.543 15.859 1.176 3.961 o 7 3 11 18.599 19.123 1.391 4.019 o 7 3 12 1.803 1.997 0.777 53.564 o 7 3 13 0.375 0.027 0.343 297.527 o 7 4 0 1.872 3.118 0.711 52.553 o 7 4 1 8.497 12.191 1.184 10.468 o 7 4 2 2.698 4.545 0.759 37.407 o 7 4 3 36.326 35.260 1.871 1.461 o 7 4 4 54.817 61.156 2.641 0.711 o 7 4 5 0.030 -0.411 0.263 1148.290 o 7 4 6 20.120 19.487 1.345 3.653 o 7 4 7 12.857 12.917 0.826 7.090 o 7 4 8 5.683 6.468 0.615 19.684 o 7 4 9 0.298 -0.098 0.222 454.480 o 7 4 10 0.008 0.026 0.256 1366.980 o 7 4 11 6.714 7.314 0.643 16.234 o 7 4 12 7.983 10.033 0.766 12.634 o 7 4 13 2.372 3.040 0.795 42.201 o 7 5 0 2.329 0.842 0.694 49.818 o 7 5 1 14.620 11.181 1.161 5.928 o 7 5 2 2.787 5.300 0.928 32.333 o 7 5 3 26.719 26.165 1.626 2.365 o 7 5 4 38.585 38.875 1.687 1.332 o 7 5 5 6.346 4.886 0.629 18.085 o 7 5 6 1.095 0.178 0.509 108.347 o 7 5 7 1.018 0.775 0.389 123.503 o 7 5 8 12.960 13.302 0.890 6.940 o 7 5 9 23.478 22.138 1.168 2.979 o 7 5 10 0.810 1.122 0.389 141.447 o 7 5 11 2.100 2.384 0.474 58.340 o 7 5 12 8.947 8.954 0.708 11.479 o 7 5 13 5.268 3.817 0.625 22.446 o 7 6 0 2.237 0.881 0.684 51.737 o 7 6 1 1.652 1.859 0.756 58.018 o 7 6 2 13.015 8.750 1.059 7.085 o 7 6 3 6.850 4.454 0.673 16.645 o 7 6 4 3.245 4.173 0.617 35.101 o 7 6 5 14.800 15.656 1.089 5.650 o 7 6 6 10.252 9.442 0.954 9.397 o 7 6 7 0.075 -0.661 0.285 800.068 o 7 6 8 3.891 2.906 0.531 31.961 o 7 6 9 1.642 1.025 0.450 78.302 o 7 6 10 2.767 1.644 0.399 48.719 o 7 6 11 20.683 16.246 1.128 3.684 o 7 6 12 2.256 2.086 0.695 48.576 o 7 7 0 7.259 6.581 0.806 14.617 o 7 7 1 0.040 0.086 0.354 642.704 o 7 7 2 16.009 15.247 1.166 5.114 o 7 7 3 5.312 5.018 0.687 21.291 o 7 7 4 2.286 2.001 0.533 53.456 o 7 7 5 3.934 4.530 0.653 28.899 o 7 7 6 0.017 0.199 0.371 615.759 o 7 7 7 0.024 1.374 0.434 336.698 o 7 7 8 0.034 0.129 0.304 821.601 o 7 7 9 1.742 1.785 0.514 68.284 o 7 7 10 1.342 0.429 0.480 93.712 o 7 7 11 1.039 0.674 0.504 108.794 o 7 8 0 0.824 -0.755 0.817 86.252 o 7 8 1 0.002 -0.866 0.737 181.163 o 7 8 2 0.023 0.145 0.627 237.059 o 7 8 3 2.275 1.662 0.536 54.377 o 7 8 4 3.539 3.182 0.613 33.575 o 7 8 5 1.355 1.111 0.448 91.209 o 7 8 6 6.416 8.435 1.022 15.053 o 7 8 7 11.649 12.642 1.110 7.642 o 7 8 8 2.081 2.242 0.518 57.686 o 7 8 9 0.019 -0.299 0.389 608.925 o 7 8 10 0.003 -0.861 0.414 569.505 o 7 9 2 0.000 0.106 0.554 313.900 o 7 9 3 0.016 -0.092 0.454 457.311 o 7 9 4 6.169 5.594 0.815 17.495 o 7 9 5 5.405 6.426 0.847 19.330 o 7 9 6 0.045 -0.571 0.835 136.481 o 7 9 7 1.352 -0.079 0.544 90.273 o 7 9 8 0.996 1.054 0.559 101.998 o 8 -5 0 9.419 9.797 1.975 7.821 o 8 -5 1 0.872 0.967 0.857 75.456 o 8 -4 0 1.368 2.403 0.342 89.415 o 8 -4 1 0.182 0.040 0.216 651.170 o 8 -4 2 0.153 -0.256 0.233 705.039 o 8 -4 3 0.844 0.700 0.422 138.078 o 8 -4 4 0.016 0.220 0.249 1161.290 o 8 -3 0 1.405 1.353 0.464 86.107 o 8 -3 1 3.994 4.437 0.726 27.764 o 8 -3 2 4.455 2.861 0.487 28.346 o 8 -3 3 5.748 6.046 0.559 19.890 o 8 -3 4 3.135 4.159 0.504 37.933 o 8 -3 5 8.355 9.228 0.702 12.333 o 8 -3 6 9.413 11.291 1.091 9.781 o 8 -2 0 0.063 -0.363 0.282 859.763 o 8 -2 1 0.753 1.111 0.369 152.536 o 8 -2 2 0.089 0.064 0.390 477.599 o 8 -2 3 0.305 -0.119 0.371 318.771 o 8 -2 4 5.471 4.010 0.663 21.279 o 8 -2 5 0.609 0.787 0.335 191.641 o 8 -2 6 5.597 5.049 0.537 20.991 o 8 -2 7 6.478 5.582 0.785 16.805 o 8 -2 8 9.817 7.530 0.886 10.238 o 8 -1 0 0.253 0.168 0.313 392.159 o 8 -1 1 0.047 -0.645 0.330 728.954 o 8 -1 2 6.591 6.957 0.678 16.529 o 8 -1 3 0.531 0.062 0.357 227.386 o 8 -1 4 3.062 2.119 0.538 40.993 o 8 -1 5 1.089 2.353 0.404 101.727 o 8 -1 6 23.915 27.723 1.358 2.765 o 8 -1 7 16.555 18.190 0.941 4.898 o 8 -1 8 3.006 2.889 0.675 37.972 o 8 -1 9 1.137 -0.218 0.735 81.917 o 8 0 0 0.052 0.331 0.376 514.181 o 8 0 1 0.568 0.636 0.449 173.330 o 8 0 2 4.155 5.764 1.093 22.048 o 8 0 3 10.514 6.499 1.027 9.356 o 8 0 4 0.100 0.776 0.390 379.998 o 8 0 5 13.701 12.097 2.252 5.117 o 8 0 6 1.109 0.091 0.393 122.071 o 8 0 7 0.158 0.194 0.237 626.127 o 8 0 8 0.566 0.429 0.371 201.397 o 8 0 9 0.026 -0.450 0.684 203.938 o 8 0 10 0.013 -0.412 0.399 591.922 o 8 1 0 1.180 1.877 0.496 91.826 o 8 1 1 5.579 6.341 0.790 19.144 o 8 1 2 0.932 0.589 0.442 126.951 o 8 1 3 3.592 2.834 0.584 33.885 o 8 1 4 9.097 10.046 0.961 10.591 o 8 1 5 2.551 2.808 0.486 48.182 o 8 1 6 25.206 25.028 2.011 2.479 o 8 1 7 6.086 6.008 1.104 16.005 o 8 1 8 0.018 -0.478 0.282 1099.590 o 8 1 9 0.062 0.106 0.229 1051.820 o 8 1 10 0.070 0.209 0.449 387.638 o 8 2 0 32.474 30.629 1.712 1.762 o 8 2 1 2.085 1.345 0.548 58.962 o 8 2 2 22.203 24.453 1.304 3.122 o 8 2 3 14.232 15.722 1.154 5.862 o 8 2 4 13.378 14.678 1.109 6.401 o 8 2 5 0.245 0.421 0.354 338.352 o 8 2 6 0.264 -0.344 0.272 443.686 o 8 2 7 25.699 27.664 2.188 2.341 o 8 2 8 16.406 15.047 1.061 5.032 o 8 2 9 1.330 0.975 0.310 103.711 o 8 2 10 2.307 2.013 0.365 57.699 o 8 2 11 1.469 2.009 0.545 74.804 o 8 3 0 39.260 37.140 1.980 1.291 o 8 3 1 31.071 30.373 2.456 1.770 o 8 3 2 5.101 3.531 0.738 22.523 o 8 3 3 14.970 16.819 1.396 5.288 o 8 3 4 9.399 10.911 0.979 10.078 o 8 3 5 3.653 3.170 0.575 33.132 o 8 3 6 6.950 5.895 0.582 16.262 o 8 3 7 3.841 3.769 0.476 32.114 o 8 3 8 7.768 7.269 0.675 13.832 o 8 3 9 3.132 2.007 0.403 42.517 o 8 3 10 2.745 3.231 0.454 45.052 o 8 3 11 3.104 3.168 0.499 39.668 o 8 4 0 0.366 3.266 0.693 108.077 o 8 4 1 5.810 5.667 0.857 18.277 o 8 4 2 2.540 1.264 0.540 50.152 o 8 4 3 0.000 0.239 0.439 471.948 o 8 4 4 4.488 8.106 1.200 18.907 o 8 4 5 1.695 1.940 0.456 72.012 o 8 4 6 0.055 -0.042 0.269 961.245 o 8 4 7 12.780 10.852 1.123 7.005 o 8 4 8 20.619 22.980 1.481 3.407 o 8 4 9 3.777 4.324 0.564 31.174 o 8 4 10 0.033 -0.280 0.258 1159.130 o 8 4 11 0.094 -0.492 0.284 739.649 o 8 5 0 0.050 -0.021 0.540 308.768 o 8 5 1 0.754 1.222 0.603 111.687 o 8 5 2 0.427 0.876 0.516 173.513 o 8 5 3 0.032 0.798 0.558 258.422 o 8 5 4 0.008 -0.426 0.277 1213.700 o 8 5 5 0.602 -0.067 0.318 221.900 o 8 5 6 0.681 0.824 0.405 161.201 o 8 5 7 0.016 -0.111 0.297 1012.040 o 8 5 8 5.383 5.423 0.648 21.057 o 8 5 9 6.470 5.903 0.633 17.358 o 8 5 10 10.862 10.120 0.834 8.906 o 8 5 11 6.377 6.442 0.684 17.237 o 8 6 0 16.622 16.765 1.834 4.390 o 8 6 1 6.377 6.831 0.980 15.761 o 8 6 2 0.871 1.526 0.792 79.547 o 8 6 3 4.897 7.751 0.834 20.638 o 8 6 4 1.769 2.271 0.525 65.239 o 8 6 5 3.338 1.898 0.446 39.490 o 8 6 6 2.830 1.355 0.455 47.125 o 8 6 7 1.599 0.617 0.511 78.285 o 8 6 8 12.456 10.376 0.999 7.395 o 8 6 9 11.978 12.659 1.000 7.539 o 8 6 10 0.092 0.124 0.389 466.755 o 8 7 0 2.261 0.084 0.711 51.990 o 8 7 1 5.340 5.957 0.809 19.985 o 8 7 2 0.011 0.016 0.454 462.527 o 8 7 3 0.160 0.656 0.464 283.000 o 8 7 4 1.452 0.977 0.541 80.509 o 8 7 5 0.120 -0.501 0.599 231.140 o 8 7 6 12.953 10.623 1.007 7.035 o 8 7 7 18.433 20.578 1.644 3.895 o 8 7 8 0.536 -0.367 0.388 216.521 o 8 7 9 1.513 3.516 0.717 58.771 o 8 8 3 0.216 -0.644 0.465 292.466 o 8 8 4 1.583 1.651 0.580 70.301 o 8 8 5 2.512 3.816 0.761 40.319 o 8 8 6 0.503 -0.262 0.504 182.862 o 9 -3 0 0.058 -0.239 0.376 568.682 o 9 -3 1 0.025 -0.251 0.473 414.843 o 9 -2 0 2.209 1.855 0.551 54.781 o 9 -2 1 0.000 -0.346 0.367 730.977 o 9 -2 2 1.407 1.227 0.568 79.192 o 9 -2 3 0.005 -0.562 0.411 575.398 o 9 -2 4 0.001 -0.335 0.563 310.765 o 9 -1 0 12.929 13.386 1.354 6.477 o 9 -1 1 17.609 17.311 1.855 4.085 o 9 -1 2 0.228 -0.131 0.415 329.154 o 9 -1 3 4.547 3.827 0.589 26.264 o 9 -1 4 2.430 2.898 0.643 45.933 o 9 -1 5 0.525 -0.083 0.439 200.846 o 9 -1 6 2.060 1.517 0.664 54.484 o 9 0 0 2.368 2.898 0.696 45.343 o 9 0 1 1.151 1.364 0.529 93.835 o 9 0 2 21.168 19.314 1.244 3.460 o 9 0 3 11.005 12.323 1.137 8.119 o 9 0 4 0.218 -0.318 0.387 362.182 o 9 0 5 0.232 -0.641 0.823 122.186 o 9 0 6 1.862 1.802 0.641 58.994 o 9 0 7 0.147 0.710 0.353 388.194 o 9 1 0 0.382 0.263 0.535 189.704 o 9 1 1 5.901 5.010 0.682 19.200 o 9 1 2 7.468 8.617 1.088 12.775 o 9 1 3 0.068 -0.070 0.397 503.913 o 9 1 4 1.617 -0.153 0.486 82.158 o 9 1 5 0.092 0.197 0.457 361.072 o 9 1 6 0.873 0.670 0.493 124.142 o 9 1 7 0.724 1.126 0.365 157.211 o 9 1 8 0.384 -0.238 0.525 200.302 o 9 2 0 11.620 9.664 1.183 7.820 o 9 2 1 0.117 0.395 0.419 368.753 o 9 2 2 1.329 1.336 0.467 89.699 o 9 2 3 3.503 4.375 0.632 32.442 o 9 2 4 0.928 1.987 0.521 103.697 o 9 2 5 0.161 -0.363 0.651 192.109 o 9 2 6 7.696 6.798 0.778 13.788 o 9 2 7 4.636 5.024 0.637 24.651 o 9 2 8 0.587 -0.206 0.404 198.366 o 9 3 0 20.030 30.200 2.316 3.027 o 9 3 1 44.598 45.818 2.368 1.020 o 9 3 2 0.167 0.968 0.635 175.557 o 9 3 3 24.129 32.465 1.892 2.534 o 9 3 4 6.008 3.810 0.718 19.125 o 9 3 5 0.054 -0.142 0.449 425.656 o 9 3 6 2.409 3.184 0.516 49.101 o 9 3 7 0.787 1.427 0.426 134.244 o 9 3 8 2.011 1.490 0.509 61.874 o 9 4 0 4.295 2.456 0.771 26.859 o 9 4 1 1.164 1.630 0.731 73.907 o 9 4 2 19.858 13.763 1.422 3.845 o 9 4 3 0.182 -0.525 0.551 243.262 o 9 4 4 5.421 7.097 1.044 17.744 o 9 4 5 0.003 0.481 0.488 363.974 o 9 4 6 0.986 1.464 0.427 114.737 o 9 4 7 0.181 -0.265 0.557 239.841 o 9 4 8 4.638 5.198 1.152 19.955 o 9 5 0 0.319 0.016 0.846 109.915 o 9 5 1 7.021 8.401 1.136 13.389 o 9 5 2 7.256 6.849 1.002 13.831 o 9 5 3 0.514 0.046 0.620 144.968 o 9 5 4 0.869 0.237 0.713 95.966 o 9 5 5 5.422 4.411 0.756 20.695 o 9 5 6 3.548 3.938 0.683 31.802 o 9 5 7 1.066 1.421 0.469 104.600 o 9 5 8 1.023 0.236 0.393 128.772 o 9 6 2 2.163 -0.504 0.759 52.060 o 9 6 3 3.273 5.287 0.845 30.229 o 9 6 4 0.470 0.251 0.775 111.452 o 9 6 5 1.291 1.510 0.548 84.222 o 9 6 6 0.642 0.841 0.624 121.099 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-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_refinement_flags_posn O4 O 0.12975(16) 0.63624(13) 0.46601(8) 0.0547(3) Uani 1.000000 . H4 H 0.179(3) 0.5480(10) 0.4818(2) 0.0820(5) Uiso 1.000000 GR O2 O 0.26185(17) 0.35190(15) 0.26451(9) 0.0609(4) Uani 1.000000 . O5 O 0.02928(17) 0.92878(14) 0.38877(11) 0.0652(4) Uani 1.000000 . O3 O 0.28563(16) 0.24773(16) 0.65586(9) 0.0643(4) Uani 1.000000 . N1 N 0.31841(17) 0.39021(15) 0.42447(10) 0.0458(3) Uani 1.000000 . O1 O 0.3619(3) 0.27571(18) 0.09649(11) 0.0943(6) Uani 1.000000 . C15 C 0.1207(2) 0.69223(19) 0.35974(12) 0.0476(4) Uani 1.000000 . C14 C 0.1588(2) 0.5995(2) 0.29429(13) 0.0499(4) Uani 1.000000 . C7 C 0.3401(2) 0.22323(19) 0.48190(13) 0.0550(4) Uani 1.000000 . H7a H 0.2325(2) 0.18253(19) 0.48757(13) 0.0660(5) Uiso 1.000000 R H7b H 0.4238(2) 0.17123(19) 0.44208(13) 0.0660(5) Uiso 1.000000 R C6 C 0.4824(2) 0.4485(2) 0.37902(13) 0.0505(4) Uani 1.000000 . H6a H 0.4692(2) 0.5595(2) 0.36401(13) 0.0606(5) Uiso 1.000000 R H6b H 0.5673(2) 0.4039(2) 0.43000(13) 0.0606(5) Uiso 1.000000 R C16 C 0.0678(2) 0.8502(2) 0.31664(14) 0.0557(4) Uani 1.000000 . C8 C 0.2010(2) 0.4265(2) 0.34307(12) 0.0500(4) Uani 1.000000 . H8 H 0.0942(2) 0.3860(2) 0.37719(12) 0.0600(5) Uiso 1.000000 R C10 C 0.3963(2) 0.18995(18) 0.58852(13) 0.0494(4) Uani 1.000000 . C9 C 0.4306(3) 0.36410(19) 0.22841(13) 0.0559(5) Uani 1.000000 . C5 C 0.5440(2) 0.40951(19) 0.27922(13) 0.0544(4) Uani 1.000000 . C19 C 0.1446(2) 0.6664(2) 0.18654(14) 0.0634(5) Uani 1.000000 . H19 H 0.1688(2) 0.6053(2) 0.14229(14) 0.0761(6) Uiso 1.000000 R C17 C 0.0562(3) 0.9142(2) 0.20968(16) 0.0680(5) Uani 1.000000 . H17 H 0.0221(3) 1.0191(2) 0.18091(16) 0.0816(6) Uiso 1.000000 R C18 C 0.0955(3) 0.8212(3) 0.14504(16) 0.0731(6) Uani 1.000000 . H18 H 0.0884(3) 0.8646(3) 0.07272(16) 0.0877(7) Uiso 1.000000 R C20 C -0.0513(3) 1.0837(2) 0.35209(19) 0.0788(6) Uani 1.000000 . H20a H 0.0245(9) 1.1457(5) 0.3002(10) 0.1181(10) Uiso 1.000000 GR H20b H -0.1546(12) 1.0851(3) 0.3213(13) 0.1181(10) Uiso 1.000000 GR H20c H -0.078(2) 1.1244(7) 0.4102(3) 0.1181(10) Uiso 1.000000 GR C11 C 0.5312(3) 0.1067(2) 0.63992(19) 0.0715(6) Uani 1.000000 . H11 H 0.6261(3) 0.0558(2) 0.61211(19) 0.0858(7) Uiso 1.000000 R C4 C 0.7131(3) 0.4185(2) 0.23665(17) 0.0732(6) Uani 1.000000 . H4a H 0.7901(3) 0.4498(2) 0.27009(17) 0.0878(7) Uiso 1.000000 R C12 C 0.5004(3) 0.1116(3) 0.74527(17) 0.0796(7) Uani 1.000000 . H12 H 0.5713(3) 0.0639(3) 0.79974(17) 0.0955(8) Uiso 1.000000 R C1 C 0.4859(3) 0.3225(2) 0.13718(14) 0.0736(6) Uani 1.000000 . C13 C 0.3532(3) 0.1960(3) 0.75110(15) 0.0762(6) Uani 1.000000 . H13 H 0.3023(3) 0.2175(3) 0.81162(15) 0.0915(7) Uiso 1.000000 R C2 C 0.6546(4) 0.3333(3) 0.09716(18) 0.0937(9) Uani 1.000000 . H2 H 0.6927(4) 0.3075(3) 0.03618(18) 0.1124(11) Uiso 1.000000 R C3 C 0.7661(4) 0.3819(3) 0.1469(2) 0.0941(8) Uani 1.000000 . H3 H 0.8786(4) 0.3898(3) 0.1189(2) 0.1129(10) Uiso 1.000000 R C00R C 0.4085(6) 0.2300(3) 0.00412(18) 0.1284(13) Uani 1.000000 . H00a H 0.448(4) 0.3152(11) -0.0522(7) 0.193(2) Uiso 1.000000 GR H00b H 0.498(3) 0.145(2) 0.0182(7) 0.193(2) Uiso 1.000000 GR H00c H 0.3109(11) 0.199(3) -0.0157(13) 0.193(2) Uiso 1.000000 GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O4 0.0679(8) 0.0544(7) 0.0418(6) -0.0069(6) 0.0023(5) -0.0176(5) O2 0.0781(9) 0.0693(8) 0.0469(7) -0.0189(6) 0.0003(6) -0.0311(6) O5 0.0721(8) 0.0531(7) 0.0697(9) -0.0015(6) -0.0055(6) -0.0207(6) O3 0.0593(8) 0.0870(9) 0.0457(7) -0.0100(6) -0.0002(5) -0.0204(6) N1 0.0534(8) 0.0478(7) 0.0387(7) -0.0132(6) 0.0009(6) -0.0155(6) O1 0.1691(18) 0.0750(10) 0.0445(8) -0.0077(10) -0.0057(9) -0.0305(7) C15 0.0433(8) 0.0574(9) 0.0418(8) -0.0115(7) 0.0013(6) -0.0143(7) C14 0.0452(8) 0.0628(10) 0.0430(9) -0.0114(7) 0.0001(7) -0.0175(7) C7 0.0737(11) 0.0472(9) 0.0482(9) -0.0155(8) 0.0012(8) -0.0189(7) C6 0.0513(9) 0.0520(9) 0.0489(9) -0.0108(7) 0.0001(7) -0.0158(7) C16 0.0489(9) 0.0598(10) 0.0562(10) -0.0095(8) -0.0005(8) -0.0151(8) C8 0.0541(9) 0.0626(10) 0.0401(8) -0.0167(7) 0.0040(7) -0.0237(7) C10 0.0551(9) 0.0424(8) 0.0505(9) -0.0116(7) 0.0009(7) -0.0134(7) C9 0.0752(12) 0.0484(9) 0.0390(9) -0.0040(8) 0.0094(8) -0.0132(7) C5 0.0596(10) 0.0472(9) 0.0484(9) -0.0021(7) 0.0069(8) -0.0100(7) C19 0.0662(11) 0.0802(13) 0.0430(9) -0.0066(10) -0.0039(8) -0.0190(9) C17 0.0645(12) 0.0663(12) 0.0620(12) -0.0050(9) -0.0053(9) -0.0056(9) C18 0.0737(13) 0.0880(15) 0.0459(10) -0.0039(11) -0.0078(9) -0.0063(10) C20 0.0875(15) 0.0502(11) 0.0948(16) -0.0037(10) -0.0093(12) -0.0185(10) C11 0.0645(12) 0.0533(10) 0.0944(16) -0.0021(9) -0.0117(11) -0.0200(10) C4 0.0644(12) 0.0656(12) 0.0691(13) 0.0033(9) 0.0141(10) -0.0049(10) C12 0.0911(16) 0.0725(13) 0.0664(14) -0.0277(12) -0.0314(12) 0.0079(10) C1 0.1254(19) 0.0494(10) 0.0379(9) 0.0028(11) 0.0050(11) -0.0125(8) C13 0.0795(14) 0.1058(17) 0.0420(10) -0.0355(13) -0.0043(9) -0.0102(10) C2 0.135(2) 0.0696(13) 0.0490(12) 0.0196(14) 0.0361(14) -0.0102(10) C3 0.0920(18) 0.0837(16) 0.0762(16) 0.0118(14) 0.0330(13) -0.0077(13) C00R 0.259(4) 0.0840(17) 0.0466(12) -0.007(2) -0.0034(18) -0.0349(12) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 -1.78 0.09 -2 0 0 1124.97 64.01 2 0 0 1121.45 64 2 0 0 1146.23 64.08 -4 0 0 5.42 2.03 -4 0 0 4.54 1.62 4 0 0 5.74 2.24 4 0 0 5.15 2.15 -5 0 0 1320.23 81.05 -5 0 0 1352.49 81.67 5 0 0 1464.2 82.19 5 0 0 1455.87 81.79 -6 0 0 52.31 6.46 -6 0 0 50.92 6.64 -6 0 0 52.7 7.09 6 0 0 47.01 7.87 6 0 0 68.89 7.96 -7 0 0 6.3 3.67 7 0 0 3.82 3.21 7 0 0 4.2 3.28 -8 0 0 -0.26 2.93 -8 0 0 1.49 2.84 8 0 0 2.47 3.85 8 0 0 2.15 3.19 -9 0 0 7.33 5.22 -9 0 0 16.53 4.94 9 0 0 14.22 9.62 9 0 0 10.34 5.8 9 -1 0 47.97 8.95 9 -1 0 46.03 11.19 -9 1 0 80.84 10.51 -9 1 0 47.9 7.62 -9 1 0 50.11 9.44 8 -1 0 4.97 3.24 8 -1 0 -0.35 2.81 -8 1 0 -0.51 2.7 -8 1 0 2.25 3.17 -8 1 0 -2.07 2.83 7 -1 0 149.85 14.11 7 -1 0 155.8 14.35 -7 1 0 127.38 13.23 -7 1 0 197.13 14.85 -7 1 0 166.57 13.67 6 -1 0 3.47 2.38 6 -1 0 3.21 2.32 -6 1 0 6.92 3.19 -6 1 0 3.9 2.33 -6 1 0 4.91 2.25 5 -1 0 69.69 7.62 5 -1 0 92.29 8.32 -5 1 0 80.98 7.59 -5 1 0 80.39 7.67 -5 1 0 88.51 8.11 4 -1 0 46.53 5 4 -1 0 48.63 5.16 -4 1 0 49.12 5.11 -4 1 0 44.37 4.8 -4 1 0 41.93 4.82 3 -1 0 42 4.1 -3 1 0 43.6 4.1 2 -1 0 4546.23 243.57 2 -1 0 4388.81 243.52 -2 1 0 4297.23 243.44 -2 1 0 4396.83 243.52 -1 -1 0 1266.87 71.79 -1 -1 0 1256.14 71.83 1 1 0 1284.43 71.86 1 1 0 1292.24 71.87 -4 -1 0 6.12 2.59 -4 -1 0 11.64 3.44 4 1 0 5.33 2.8 4 1 0 11.18 3.43 -5 -1 0 137.72 12.54 -5 -1 0 144.9 13.2 5 1 0 162.34 13.39 5 1 0 163.38 13.54 -6 -1 0 272.47 20.94 -6 -1 0 272.36 20.42 6 1 0 265.49 21.18 6 1 0 270.48 20.6 -7 -1 0 150.73 14.56 -7 -1 0 125.47 12.77 7 1 0 134.02 13.54 7 1 0 120.97 13.65 -8 -1 0 7.4 3.69 -8 -1 0 0.56 4.18 -8 -1 0 6.22 3.1 8 1 0 14.04 5.07 8 1 0 13.04 4.47 -9 -1 0 -5.72 4.04 -9 -1 0 0.54 3.11 -9 -1 0 -1.1 3.28 9 1 0 8.84 5.49 9 1 0 6.12 4.45 9 -2 0 2.38 4.33 9 -2 0 6.25 4.62 -9 2 0 3.67 4.31 -9 2 0 11.49 4.68 -9 2 0 16.07 5.1 8 -2 0 -4.38 2.87 8 -2 0 -0.31 2.53 -8 2 0 -0.79 2.37 -8 2 0 -0.18 2.88 -8 2 0 -2.18 2.65 7 -2 0 182.26 16.31 7 -2 0 235.53 17.2 -7 2 0 206.36 16.68 -7 2 0 224.57 16.5 6 -2 0 55.77 6.27 6 -2 0 69.84 7.37 6 -2 0 47.46 6.55 -6 2 0 66.29 6.87 -6 2 0 61.93 6.81 -6 2 0 58.02 6.86 5 -2 0 1141.24 58.85 5 -2 0 1003.47 58.21 5 -2 0 828.97 57.97 -5 2 0 1005.69 58.41 -5 2 0 1030.96 58.19 -5 2 0 986.98 58.91 4 -2 0 42.17 4.92 4 -2 0 57 5.28 4 -2 0 58.47 5.2 -4 2 0 58.66 5.15 -4 2 0 56.96 5.83 -4 2 0 55.06 5.19 3 -2 0 2247.42 129.88 3 -2 0 2347.38 129.25 3 -2 0 2552.32 128.88 -3 2 0 2310.85 128.71 -3 2 0 2217.67 128.71 -3 2 0 2204.85 129.71 2 -2 0 2225.51 117.68 2 -2 0 2168.84 118.54 -2 2 0 2015.79 117.78 -2 2 0 2109.72 119.08 -2 2 0 2129.59 118.58 -2 2 0 2129.72 117.65 -1 2 0 5725.48 315.3 -1 -2 0 966.77 57.39 -1 -2 0 1043.6 57.42 1 2 0 988.94 57.33 1 2 0 1011.26 57.4 -2 -2 0 2165.34 125.45 -2 -2 0 2213.93 125.23 2 2 0 2268.89 125.47 2 2 0 2246.11 125.41 -3 -2 0 621.11 37.84 -3 -2 0 596.7 37.35 3 2 0 625.15 37.77 3 2 0 606.69 37.54 -4 -2 0 6379.27 357.97 -4 -2 0 6484.77 358.41 4 2 0 6285.16 358.18 4 2 0 6538.55 358.3 -5 -2 0 3965.38 231.11 -5 -2 0 4042.86 230.77 5 2 0 4233.46 231.55 5 2 0 4112.22 230.94 -6 -2 0 506.53 35.76 -6 -2 0 536.92 35.59 6 2 0 522.11 36.38 6 2 0 537.33 35.85 -7 -2 0 41.34 7.8 -7 -2 0 45.08 8.72 7 2 0 55 9.92 -8 -2 0 127.97 14.37 -8 -2 0 126.84 13.74 8 2 0 146.88 14.95 8 2 0 105.09 14.19 -9 -2 0 35.97 8.26 -9 -2 0 57.84 11.25 9 2 0 33.37 9 9 2 0 34.99 8.21 9 -3 0 -5.61 3.54 9 -3 0 -2.43 3.3 -9 3 0 0.54 3.14 -9 3 0 0.02 4.59 -9 3 0 2.51 3.42 8 -3 0 1.26 2.73 8 -3 0 11.78 3.81 -8 3 0 10.43 3.52 -8 3 0 2.22 2.89 -8 3 0 5.02 2.94 7 -3 0 38.61 5.22 7 -3 0 25.24 4.56 -7 3 0 24.59 5.36 -7 3 0 42.76 5.4 6 -3 0 39.68 4.56 6 -3 0 20.76 3.78 -6 3 0 36.8 6.58 -6 3 0 23.95 4.11 -6 3 0 34.04 4.25 5 -3 0 299.39 19.91 5 -3 0 332.17 18.4 5 -3 0 235.98 18.23 -5 3 0 293.17 17.97 -5 3 0 283.42 18.05 -5 3 0 274.86 19.7 4 -3 0 451.69 27.69 4 -3 0 420.79 25.28 4 -3 0 435.22 26.53 -4 3 0 444.66 25.31 -4 3 0 420.05 27.34 -4 3 0 437.33 25.35 3 -3 0 2157.65 117.64 3 -3 0 2040.85 118.44 2 -3 0 617.89 34.84 2 -3 0 617.74 35.72 -2 3 0 577.65 35.47 -2 3 0 604.06 35.01 1 -3 0 5462.3 293.56 1 -3 0 5332.18 294.3 1 -3 0 5360.16 293.29 -1 3 0 5257.8 293.45 -1 3 0 5165.83 293.25 0 -3 0 2406.98 135.18 0 -3 0 2567.29 135.13 0 -3 0 2426.23 134.19 0 3 0 2345.16 135.02 0 3 0 2390.17 134.26 0 3 0 2375.62 134.99 -2 -3 0 2741.73 154.96 -2 -3 0 2880.69 157.26 2 3 0 2638.32 154.91 2 3 0 2744.93 155.09 -3 -3 0 580.71 38.72 -3 -3 0 631.88 38.79 3 3 0 642.53 38.92 3 3 0 643.19 39.11 -4 -3 0 178.41 14.67 4 3 0 165.4 14.48 4 3 0 175.2 14.39 -5 -3 0 26.49 5.83 -5 -3 0 43.58 7.66 5 3 0 39.8 7.32 5 3 0 40.03 7 -7 -3 0 641.38 44.74 -7 -3 0 695.14 46.43 7 3 0 670.57 46.27 7 3 0 680.78 55.21 -8 -3 0 171.38 17.22 -8 -3 0 131.46 15.27 8 3 0 162.78 17.42 8 3 0 154.42 16.46 -9 -3 0 139.25 16.59 -9 -3 0 114.8 15.27 9 3 0 99.77 16.5 9 3 0 142.34 16.41 8 -4 0 9.18 2.23 8 -4 0 6.82 3.3 -8 4 0 14.82 2.58 -8 4 0 8.14 3.97 -8 4 0 6.51 2.26 7 -4 0 25.34 3.04 7 -4 0 25.12 3.34 -7 4 0 32.12 3.57 -7 4 0 32.1 6.84 -6 4 0 60.22 7.36 5 -4 0 257.1 16.88 -5 4 0 236.46 17.79 4 -4 0 197.53 13.24 -4 4 0 189.45 14.22 3 -4 0 22.2 3.56 3 -4 0 27.41 3.32 -3 4 0 30.06 4.12 -3 4 0 34.54 5.21 2 -4 0 395.43 25.13 2 -4 0 411 24.07 -2 4 0 416.2 24.49 -2 4 0 392.27 24.94 1 -4 0 2501.01 141.05 1 -4 0 2633.92 140.1 1 -4 0 2512.27 139.99 -1 4 0 2482.72 140.23 -1 4 0 2483.79 140.09 -1 4 0 2487.13 140.24 0 -4 0 9999 552.77 -1 -4 0 52.62 5.79 -1 -4 0 43.92 5.19 1 4 0 47.29 4.16 1 4 0 46.76 5.4 1 4 0 43.96 5.16 -2 -4 0 498.06 31.08 -2 -4 0 486.59 30.63 2 4 0 469.5 30.47 2 4 0 464.11 30.78 -3 -4 0 3960.63 227.34 -3 -4 0 4049.43 226.88 3 4 0 4028.94 226.97 3 4 0 4081.66 227.41 -4 -4 0 1.1 1.98 -4 -4 0 5.13 2.49 4 4 0 -0.46 1.56 4 4 0 -0.15 1.68 -5 -4 0 0.47 2.23 -5 -4 0 -3.53 2.36 5 4 0 2.53 2.71 5 4 0 0.67 2.55 -6 -4 0 143.69 14.37 6 4 0 146.61 15.21 6 4 0 142.84 14.63 -7 -4 0 11.77 5.78 -7 -4 0 7.07 4.6 7 4 0 17.84 6.6 7 4 0 19.84 8.72 -8 -4 0 13.84 5.72 -8 -4 0 12.05 5.52 8 4 0 22.54 7.12 8 4 0 8.05 5.26 -9 -4 0 9.49 6.75 -9 -4 0 10.13 5.98 9 4 0 7.89 7.05 9 4 0 13.16 6.15 -8 5 0 40.92 8.25 -7 5 0 6.11 3.35 -6 5 0 19.48 4.12 5 -5 0 79.6 7.17 -5 5 0 69.37 9.11 4 -5 0 58.61 5.65 3 -5 0 51.71 4.83 -3 5 0 44.05 5.52 -3 5 0 52.75 5.34 2 -5 0 688.24 39.68 2 -5 0 704.9 41.3 -2 5 0 660.21 40.75 -2 5 0 676.21 40.13 1 -5 0 32.7 4.14 1 -5 0 34.57 3.45 1 -5 0 21.38 3.59 -1 5 0 38.21 3.95 -1 5 0 30.6 3.6 0 -5 0 349.46 20.75 0 -5 0 359.3 22.55 0 -5 0 328.46 21.63 0 -5 0 349.21 21.93 0 5 0 331.8 20.83 0 5 0 320.11 21.67 0 5 0 350.94 22.21 -1 -5 0 1906.61 107.5 -1 -5 0 1895.45 106.9 1 5 0 1805.18 106.61 1 5 0 1847.26 104.8 1 5 0 1878.14 107.12 -2 -5 0 3466.23 190.32 -2 -5 0 3385.28 189.44 2 5 0 3349.25 186.68 2 5 0 3303.93 189.33 2 5 0 3253.21 189.61 -3 -5 0 -0.96 2.05 -3 -5 0 -0.47 1.69 3 5 0 -1.2 1.78 3 5 0 -0.43 1.19 3 5 0 2.81 2.38 -4 -5 0 319.02 23.69 -4 -5 0 308.83 24.16 4 5 0 323.82 24.22 4 5 0 313.92 23.73 -5 -5 0 558.63 37.26 -5 -5 0 538.27 37.54 5 5 0 511.53 37.08 5 5 0 524.14 36.8 -6 -5 0 57.1 10.52 6 5 0 63.17 10.99 6 5 0 53.93 10.39 -7 -5 0 -0.15 4.37 -7 -5 0 9.65 4.37 7 5 0 1.01 4.45 -8 -5 0 -6.13 4.1 -8 -5 0 1.06 4.25 8 5 0 5.53 5.01 8 5 0 0.32 4.89 -9 -5 0 -4.78 4.79 -9 -5 0 2.83 6.72 9 5 0 12.32 6.85 9 5 0 -4.56 3.89 -7 6 0 -0.02 3.17 -6 6 0 33.59 6.38 -5 6 0 -2.84 1.26 4 -6 0 79.12 7.21 -4 6 0 92.31 8.25 3 -6 0 31.2 4.91 -3 6 0 46.28 5.76 -3 6 0 40.02 4.96 2 -6 0 488.34 28.76 2 -6 0 406.07 26.31 2 -6 0 388.12 26.41 -2 6 0 490.91 26.59 -2 6 0 510.15 28.82 -2 6 0 511.49 26.42 1 -6 0 128.32 9.25 1 -6 0 104.1 9.15 -1 6 0 117.69 9.1 -1 6 0 119.03 8.92 -1 6 0 116.38 9.27 0 -6 0 721 43.08 0 -6 0 749.26 42.53 0 -6 0 654.81 41.21 0 -6 0 682.69 41.92 0 6 0 689.26 41.94 0 6 0 672.83 40.79 0 6 0 698.52 42.42 -1 -6 0 57.31 6.84 -1 -6 0 48.23 6.4 1 6 0 51.77 5.19 1 6 0 56.57 6.85 -2 -6 0 418.34 27.87 -2 -6 0 410.06 28.42 2 6 0 399.3 24.95 2 6 0 390.49 27.43 2 6 0 395.47 27.83 -3 -6 0 168.89 15.15 -3 -6 0 190.34 16.51 3 6 0 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23.03 7.93 0 -4 -14 6.41 5.04 0 4 14 11.53 5.26 0 4 14 8.53 5.83 -1 -4 -14 37.79 8.81 -1 -4 -14 43.05 11.08 1 4 14 50.1 10.03 1 4 14 38.61 9.87 -2 -4 -14 52.64 10.97 -2 -4 -14 45.92 10.76 2 4 14 28.48 5.42 2 4 14 60.91 11.78 2 4 14 50.19 10.33 -3 -4 -14 4.02 4.81 -3 -4 -14 -6.18 5.3 3 4 14 -1.13 4.4 3 4 14 3.91 4.88 3 4 14 -0.55 1.48 -4 -4 -14 15.95 6.04 -4 -4 -14 27.26 9.47 4 4 14 18.93 7.63 4 4 14 26.83 7.69 4 4 14 18.57 4.16 -5 -4 -14 24.16 7.98 -5 -4 -14 11.19 5.95 5 4 14 15.21 6.78 5 4 14 14.03 3.61 5 4 14 15.12 6.74 -6 -4 -14 11.31 7.5 -6 -4 -14 9.69 2.75 -6 -4 -14 9.37 8.4 6 4 14 17.26 8.75 6 4 14 16.43 7.06 3 -5 -14 -5.26 4.54 3 -5 -14 -2.29 8.34 -3 5 14 -3.51 4.97 2 -5 -14 4.04 5.64 2 -5 -14 12.28 4.89 -2 5 14 4.98 6.24 -2 5 14 -4.19 3.52 1 -5 -14 12.54 6.02 1 -5 -14 19.55 5.89 -1 5 14 18.61 7.83 0 -5 -14 8.39 4.37 0 -5 -14 13.25 5.33 0 5 14 -7.23 4.77 0 5 14 7.23 3.27 -1 -5 -14 19 6.86 -1 -5 -14 11.94 7.39 1 5 14 18.63 6.87 1 5 14 23.31 7.27 1 5 14 16.83 4.84 -2 -5 -14 4.48 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-0.89 3.83 3 6 14 1.97 4.64 -4 -6 -14 27.12 9.24 -4 -6 -14 35.78 9.52 4 6 14 31.46 8.82 4 6 14 20.66 5.19 4 6 14 32.66 7.93 -5 -6 -14 -2.27 4.48 -5 -6 -14 5.76 6.51 5 6 14 -0.56 1.84 5 6 14 6.12 6.14 5 6 14 4.21 5.82 -6 -6 -14 -1.06 4.56 -6 -6 -14 4.51 6.54 6 6 14 -0.06 5.94 6 6 14 15.33 7.02 6 6 14 4.66 2.37 2 -7 -14 -0.06 4.42 2 -7 -14 1.22 4.92 -2 7 14 9.7 5.93 1 -7 -14 76.27 14.06 1 -7 -14 83.91 13.83 -1 7 14 64.35 11.56 -1 7 14 61.4 10.03 -1 7 14 53.29 11.02 0 -7 -14 -7.23 3.73 0 -7 -14 -0.43 3.68 0 7 14 2.08 2.12 0 7 14 9.88 5.43 0 7 14 -1.13 3.57 -1 -7 -14 29.62 8.52 -1 -7 -14 16.57 6.37 1 7 14 10.23 3.9 1 7 14 9.9 5.75 1 7 14 12.94 6.62 -2 -7 -14 22.07 7.36 -2 -7 -14 12.25 6.93 2 7 14 19.22 5.19 2 7 14 9.28 5.88 2 7 14 22.32 7.06 -3 -7 -14 -4.2 4.09 -3 -7 -14 2.83 5.55 3 7 14 1.3 2.27 3 7 14 4.92 5.21 3 7 14 5.18 6.72 -4 -7 -14 5.06 5.17 -4 -7 -14 -0.45 4.87 4 7 14 4.63 6.62 4 7 14 -2.36 6.65 4 7 14 0.47 1.91 -5 -7 -14 11.93 5.85 -5 -7 -14 -1.21 4.79 5 7 14 1.99 2.5 5 7 14 10.02 6.65 5 7 14 5.79 6.17 1 -8 -14 15.3 6.23 1 -8 -14 8.19 5.93 -1 8 14 1.47 5.65 -1 8 14 11.71 4.1 0 -8 -14 -0.48 5.28 0 -8 -14 -5.39 3.44 0 8 14 1.25 4.26 0 8 14 -2.38 2.21 -1 -8 -14 0.78 4.48 -1 -8 -14 14.99 6.95 1 8 14 4.34 4.77 1 8 14 -1.92 4.58 1 8 14 3.49 3.12 -2 -8 -14 13.75 6.92 2 8 14 11.7 5.63 2 8 14 6.02 4.84 2 8 14 8.81 3.7 -3 -8 -14 7.54 6.28 -3 -8 -14 11.55 10.51 3 8 14 14.57 4.57 3 8 14 10.04 6.19 3 8 14 19.86 8.44 -4 -8 -14 3.93 6.64 -4 -8 -14 0.29 10.54 4 8 14 3.47 3.16 4 8 14 17.81 9.29 4 8 14 -13.79 4.86 -1 -9 -14 7.96 6.45 -1 -9 -14 3.72 5.38 1 9 14 7.34 4.22 1 9 14 3.38 5.87 -2 -9 -14 12.02 6.67 -2 -9 -14 12.6 5.87 2 9 14 6.86 7.09 2 9 14 7.01 4.36 1 1 -15 73.26 14.67 -1 -1 15 52.36 12.42 -1 -1 15 73.9 15.11 0 1 -15 89.95 17.23 0 1 -15 64.02 6.98 0 -1 15 65.21 14.17 0 -1 15 80.82 15.49 -1 1 -15 -2.3 5.6 -1 1 -15 2.03 5.48 1 -1 15 7.8 7.01 1 -1 15 -5.4 6.5 -2 1 -15 -7.25 4.92 -2 1 -15 6.36 7.67 2 -1 15 8.42 6.54 2 -1 15 -1.52 7.41 2 0 -15 1.33 6.17 2 0 -15 -3.09 5.17 -2 0 15 5.94 5.95 -2 0 15 -0.9 6.51 1 0 -15 45.3 11.86 1 0 -15 47.18 11.05 -1 0 15 32.06 9.91 -1 0 15 41.31 9.96 -1 0 15 30.61 5.33 0 0 -15 14.26 8.07 0 0 15 30.85 9.9 0 0 15 8.28 3.06 0 0 15 22.54 7.8 -1 0 -15 0.32 1.78 -1 0 -15 0.32 5.9 -1 0 -15 -4.16 4.45 1 0 15 -3.84 4.66 1 0 15 -3.76 2.29 -2 0 -15 23.43 7.94 -2 0 -15 4.38 9.26 2 0 15 7.03 7.67 2 0 15 12.3 6.21 -3 0 -15 13.06 5.25 -3 0 -15 3.99 7.65 3 0 15 22.28 9.85 3 0 15 7.05 8.01 -4 0 -15 7.54 7.57 3 -1 -15 -5.69 8.49 3 -1 -15 11.46 6.36 -3 1 15 5.24 5.68 -3 1 15 4.44 7.16 2 -1 -15 4.45 6.43 2 -1 -15 11.35 6.93 1 -1 -15 29.13 8.63 1 -1 -15 24.81 8.47 -1 1 15 20.83 8.58 -1 1 15 15.86 3.28 -1 1 15 3.07 6.22 0 -1 -15 7.9 6.64 0 -1 -15 9.5 8.18 0 1 15 23.6 8.65 0 1 15 15.08 7.81 -1 -1 -15 10.66 2.78 -1 -1 -15 9.19 6.87 1 1 15 8.07 5.45 1 1 15 7.59 6.64 -2 -1 -15 0.51 5.46 -2 -1 -15 8.33 2.18 -2 -1 -15 10.18 6.13 2 1 15 8.12 6.65 2 1 15 2.9 4.87 -3 -1 -15 32.67 9.43 -3 -1 -15 13.38 6.39 3 1 15 21.21 7.6 3 1 15 18.77 7.49 -4 -1 -15 6.77 4.22 -4 -1 -15 7.57 7.86 4 1 15 0.25 7.09 3 -2 -15 -0.91 7.6 3 -2 -15 5.73 7.23 -3 2 15 0.26 6.47 -3 2 15 -1.03 5.17 2 -2 -15 25.11 8.35 2 -2 -15 12.25 7.3 -2 2 15 6.18 12.52 -2 2 15 4.19 6.5 1 -2 -15 -6.96 5.49 -1 2 15 2.36 4.68 -1 2 15 9.44 6.93 0 -2 -15 6.29 4.67 0 -2 -15 -3.78 4.86 0 2 15 6.32 5.92 0 2 15 -4.46 3.39 -1 -2 -15 -7.27 3.5 -1 -2 -15 5.47 5.84 1 2 15 2.12 4.64 1 2 15 1.83 4.47 -2 -2 -15 -0.32 4.84 -2 -2 -15 -1.92 1.66 2 2 15 14.25 5.66 2 2 15 2.14 4.62 -3 -2 -15 -0.44 1.5 -3 -2 -15 -0.3 5.8 -3 -2 -15 -0.57 4.02 3 2 15 1.58 5.86 -4 -2 -15 11.49 7.11 -4 -2 -15 2.15 4.98 4 2 15 6.01 6.11 4 2 15 5.05 6.66 -5 -2 -15 11.61 8.37 -5 -2 -15 21.5 6.76 5 2 15 18.08 9.28 5 2 15 19.59 8.2 3 -3 -15 67.1 13.26 3 -3 -15 38.11 12.69 -3 3 15 35.68 9.8 2 -3 -15 -3.58 4.07 -2 3 15 6.04 5.71 -2 3 15 7.39 5.7 1 -3 -15 16.74 8.71 1 -3 -15 15.08 7.11 -1 3 15 14.5 7.37 -1 3 15 0.15 5.47 0 -3 -15 37.28 9.44 0 -3 -15 27.35 9.56 0 3 15 28.7 9.19 0 3 15 20.5 7.57 -1 -3 -15 5.28 4.8 -1 -3 -15 -7.04 5.41 1 3 15 5.85 5.88 1 3 15 -3.94 4.4 -2 -3 -15 6.84 4.69 -2 -3 -15 -4.23 5.32 2 3 15 5.09 4.77 2 3 15 6.11 5.91 -3 -3 -15 1.94 2.01 -3 -3 -15 0.69 4.66 -3 -3 -15 3.76 5.37 3 3 15 -2.17 3.9 3 3 15 2.99 4.27 -4 -3 -15 37.24 12.62 -4 -3 -15 30.64 9.37 4 3 15 38.31 11.36 4 3 15 30.02 8.81 -5 -3 -15 9.4 7.35 -5 -3 -15 11.11 5.6 5 3 15 -3.53 6.81 5 3 15 2.87 5.98 3 -4 -15 50.61 12.15 3 -4 -15 40.89 10.42 -3 4 15 45.5 11.05 2 -4 -15 6.99 6.37 2 -4 -15 23.24 14.2 -2 4 15 2.13 5.22 -2 4 15 19.25 7.47 1 -4 -15 35.64 9.76 1 -4 -15 53.91 12.81 -1 4 15 39.92 11.15 -1 4 15 66.5 18.81 0 -4 -15 2.29 4.43 0 -4 -15 2 5.03 0 4 15 -0.91 5.12 0 4 15 -2.53 4.51 -1 -4 -15 10.8 5.93 -1 -4 -15 12.64 7.34 1 4 15 14.43 6.59 1 4 15 14.53 7.38 -2 -4 -15 40.58 11.21 -2 -4 -15 21.13 7.74 2 4 15 15.68 7.02 2 4 15 23.04 8.3 -3 -4 -15 13.23 6.37 -3 -4 -15 13 6.36 3 4 15 15.04 8.42 3 4 15 9.07 5.64 3 4 15 11.43 3.26 -4 -4 -15 18.04 7.6 -4 -4 -15 22.74 9.14 4 4 15 16.7 8.65 4 4 15 10.2 5.73 4 4 15 15.26 3.52 -5 -4 -15 -6.62 4.47 -5 -4 -15 4.21 6.46 5 4 15 2.35 1.68 5 4 15 -9.06 5.25 5 4 15 -0.14 5.31 2 -5 -15 17.87 6.48 -2 5 15 -1.06 5.78 1 -5 -15 16.86 8.22 1 -5 -15 22.81 8.33 -1 5 15 12.28 6.98 -1 5 15 36.43 8.51 0 -5 -15 14.26 8.16 0 -5 -15 36.18 8.79 0 5 15 10.28 6.25 0 5 15 22.46 8.83 -1 -5 -15 95.32 16.39 -1 -5 -15 72.84 13.11 1 5 15 84.92 13.43 1 5 15 78.86 14.3 1 5 15 59.54 9.07 -2 -5 -15 10.98 6.34 -2 -5 -15 5.91 4.76 2 5 15 0.81 2.05 2 5 15 6.22 4.28 2 5 15 3.49 4.43 -3 -5 -15 19.67 7.3 -3 -5 -15 21.8 8.36 3 5 15 12.43 7.2 3 5 15 9.69 3.07 3 5 15 25.23 6.76 -4 -5 -15 7.13 5.47 -4 -5 -15 13.91 7.31 4 5 15 -2.84 4.5 4 5 15 8.03 6.94 4 5 15 4.6 2.28 -5 -5 -15 16.42 8.42 -5 -5 -15 6.53 6.48 5 5 15 10.45 3.4 5 5 15 13 6.28 5 5 15 24.99 9.75 2 -6 -15 33.14 9.56 2 -6 -15 20.73 9 -2 6 15 26.96 9.53 1 -6 -15 -3.46 8.95 1 -6 -15 5.23 5.29 -1 6 15 -1.34 5.08 0 -6 -15 1.68 5.27 0 -6 -15 9.41 6.78 0 6 15 11.58 5.19 0 6 15 3.59 3.17 0 6 15 14.46 6.64 -1 -6 -15 55.94 11.17 -1 -6 -15 82.98 14.31 1 6 15 39.05 7.32 1 6 15 58.56 14.2 1 6 15 66.65 12.68 -2 -6 -15 10.88 6.88 -2 -6 -15 18.17 6.75 2 6 15 8.09 5.86 2 6 15 8.84 3.12 2 6 15 6.32 5.62 -3 -6 -15 16.61 6.87 -3 -6 -15 -7.09 4.13 3 6 15 5.49 5.71 3 6 15 0.92 6.02 3 6 15 2.73 2.29 -4 -6 -15 8.82 5.48 -4 -6 -15 -1.77 6.02 4 6 15 6.45 6.3 4 6 15 10.16 6.05 4 6 15 6.58 3.1 -5 -6 -15 17.53 8.69 -5 -6 -15 22.03 7.86 5 6 15 11.52 7.31 5 6 15 21.95 9.18 5 6 15 14.08 3.71 1 -7 -15 0.17 6.02 1 -7 -15 5.34 5.49 -1 7 15 7.45 6.4 0 -7 -15 18.27 10.13 0 -7 -15 33.78 8.18 0 7 15 17.25 5.23 0 7 15 40.33 10.61 -1 -7 -15 60.53 17.12 -1 -7 -15 107.01 14.42 1 7 15 64.25 9.91 1 7 15 75.33 14.09 1 7 15 95.01 13.04 -2 -7 -15 4.07 6.01 -2 -7 -15 4.04 5.26 2 7 15 0.73 5.52 2 7 15 11.08 6.05 2 7 15 7.6 3.5 -3 -7 -15 4.62 5.31 -3 -7 -15 -1.08 5.14 3 7 15 -6.07 5.27 3 7 15 1.6 2.22 3 7 15 2.44 4.73 -4 -7 -15 4.83 6.09 -4 -7 -15 0.73 5.86 4 7 15 -6.76 4.56 4 7 15 1.08 2.72 4 7 15 10.72 7.61 -1 -8 -15 83.29 15.57 -1 -8 -15 50.31 10.7 1 8 15 49.68 8.77 1 8 15 55.76 11.9 -2 -8 -15 46 10.97 -2 -8 -15 29.46 9.56 2 8 15 49.85 8.47 2 8 15 51.48 11.44 -3 -8 -15 43.38 11.02 3 8 15 42.75 11.47 3 8 15 24.92 5.85 -1 1 16 10.72 8.93 -1 1 16 5.28 7.77 0 -1 -16 14.46 7.5 0 -1 -16 16.47 7.47 0 1 16 15.53 8.28 0 1 16 6.34 6.6 -1 -1 -16 -6.73 2.2 -1 -1 -16 -5.39 7.11 -1 -1 -16 -5.21 5.26 1 1 16 -0.01 4.34 1 1 16 -1.31 4.85 -2 -1 -16 6.51 7.09 -2 -1 -16 4.02 2.2 2 1 16 5.88 6.39 2 1 16 20.1 8.85 1 -2 -16 8.67 6.78 1 -2 -16 -0.91 4.5 -1 2 16 8.18 7.39 0 -2 -16 50.23 12.23 0 -2 -16 71.1 14.47 0 2 16 67.18 14.41 0 2 16 54.04 13.03 -1 -2 -16 15.04 7.48 -1 -2 -16 11.17 6.46 1 2 16 2.95 5.7 1 2 16 13.06 7.56 -2 -2 -16 -1.29 1.93 -2 -2 -16 3.72 7.21 -2 -2 -16 -3.06 4.85 2 2 16 3.08 5.49 2 2 16 16.28 6.49 -3 -2 -16 -0.1 5.78 3 2 16 5.34 5.47 3 2 16 0.19 7.67 1 -3 -16 22.02 8.95 1 -3 -16 8.43 7.63 -1 3 16 9.59 7.26 -1 3 16 29.36 9.03 0 -3 -16 19.54 7.69 0 -3 -16 22.31 9.04 0 3 16 6.07 6.71 0 3 16 7.45 7.38 -1 -3 -16 5.25 6 -1 -3 -16 -8.6 5.36 1 3 16 10.16 5.36 1 3 16 6.49 6.38 -2 -3 -16 36.35 10.15 -2 -3 -16 20.23 7.68 2 3 16 25.35 8.47 2 3 16 33.08 9.54 -3 -3 -16 73.95 12.96 -3 -3 -16 45.92 12.92 -3 -3 -16 42.51 5.53 3 3 16 48.54 12.37 3 3 16 51.19 11.2 -4 -3 -16 -1.61 4.74 -4 -3 -16 7.95 7.98 4 3 16 9.99 7.18 4 3 16 -4.64 4.97 1 -4 -16 -4.06 8.93 1 -4 -16 7.29 5.89 -1 4 16 -1.67 6.36 -1 4 16 -8.73 4.37 0 -4 -16 -5.2 5.42 0 -4 -16 6.01 4.64 0 4 16 2.12 6.41 0 4 16 -7.2 4.26 -1 -4 -16 2.64 6.04 -1 -4 -16 -1.66 7.16 1 4 16 0.87 5.74 -2 -4 -16 47.67 12.07 -2 -4 -16 35.5 10.3 2 4 16 44.17 11.49 2 4 16 34.81 9.53 -3 -4 -16 21.87 9.49 -3 -4 -16 22.27 7.46 3 4 16 20.18 7.77 -4 -4 -16 8.8 7.96 -4 -4 -16 12.94 10.23 4 4 16 22.24 9.71 4 4 16 3.01 5.14 1 -5 -16 55.62 13.62 1 -5 -16 56.39 12.17 -1 5 16 59.96 13.28 0 -5 -16 -6.33 4.88 0 5 16 -2.77 4.92 0 5 16 2.55 5.91 -1 -5 -16 58.18 11.97 -1 -5 -16 72.4 14 1 5 16 75.73 13.48 1 5 16 51.62 12.43 -2 -5 -16 47.03 10.77 -2 -5 -16 47.17 12.67 2 5 16 43.44 10.33 2 5 16 63.94 13.14 2 5 16 38.12 6.47 -3 -5 -16 6.49 8.3 -3 -5 -16 5.18 6.49 3 5 16 16.53 8.67 3 5 16 15.81 3.75 3 5 16 6.67 10.97 -4 -5 -16 50.92 12.82 4 5 16 50.76 11.11 4 5 16 44.18 7.62 4 5 16 44.02 12.41 0 -6 -16 115.9 19 0 -6 -16 111.19 17.09 0 6 16 123.37 16.96 -1 -6 -16 97.05 17.73 -1 -6 -16 107.35 16.65 1 6 16 126.11 19.63 1 6 16 107.7 14.14 1 6 16 83.44 10.23 -2 -6 -16 -6.06 4.96 -2 -6 -16 -2.03 4.5 2 6 16 -11.71 6.85 2 6 16 0.25 2.37 -3 -6 -16 -2.34 6.33 -3 -6 -16 -9.78 5.12 3 6 16 9.58 6.12 3 6 16 -8.42 6.07 3 6 16 3.22 2.73 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 C15 O4 H4 109.5 . . ? C9 O2 C8 114.39(12) . . ? C20 O5 C16 117.11(15) . . ? C13 O3 C10 107.10(16) . . ? C6 N1 C7 112.12(13) . . ? C8 N1 C7 111.32(12) . . ? C8 N1 C6 110.19(12) . . ? C00R O1 C1 117.8(2) . . ? C14 C15 O4 122.94(15) . . ? C16 C15 O4 117.19(14) . . ? C16 C15 C14 119.86(15) . . ? C8 C14 C15 119.22(14) . . ? C19 C14 C15 119.05(17) . . ? C19 C14 C8 121.55(15) . . ? H7a C7 N1 109.15(9) . . ? H7b C7 N1 109.15(8) . . ? H7b C7 H7a 107.9 . . ? C10 C7 N1 112.28(12) . . ? C10 C7 H7a 109.15(9) . . ? C10 C7 H7b 109.15(10) . . ? H6a C6 N1 109.28(8) . . ? H6b C6 N1 109.28(8) . . ? H6b C6 H6a 107.9 . . ? C5 C6 N1 111.72(13) . . ? C5 C6 H6a 109.28(9) . . ? C5 C6 H6b 109.28(9) . . ? C15 C16 O5 114.69(15) . . ? C17 C16 O5 125.22(17) . . ? C17 C16 C15 120.09(17) . . ? N1 C8 O2 112.11(13) . . ? C14 C8 O2 111.77(13) . . ? C14 C8 N1 111.52(12) . . ? H8 C8 O2 107.03(8) . . ? H8 C8 N1 107.03(8) . . ? H8 C8 C14 107.03(9) . . ? C7 C10 O3 115.74(15) . . ? C11 C10 O3 109.04(16) . . ? C11 C10 C7 135.11(18) . . ? C5 C9 O2 123.20(14) . . ? C1 C9 O2 116.36(18) . . ? C1 C9 C5 120.40(19) . . ? C9 C5 C6 119.23(15) . . ? C4 C5 C6 121.61(18) . . ? C4 C5 C9 119.17(18) . . ? H19 C19 C14 119.69(11) . . ? C18 C19 C14 120.63(18) . . ? C18 C19 H19 119.69(12) . . ? H17 C17 C16 120.17(12) . . ? C18 C17 C16 119.65(19) . . ? C18 C17 H17 120.17(12) . . ? C17 C18 C19 120.71(18) . . ? H18 C18 C19 119.65(12) . . ? H18 C18 C17 119.65(12) . . ? H20a C20 O5 109.5 . . ? H20b C20 O5 109.5 . . ? H20b C20 H20a 109.5 . . ? H20c C20 O5 109.5 . . ? H20c C20 H20a 109.5 . . ? H20c C20 H20b 109.5 . . ? H11 C11 C10 126.74(12) . . ? C12 C11 C10 106.52(19) . . ? C12 C11 H11 126.74(13) . . ? H4a C4 C5 119.70(13) . . ? C3 C4 C5 120.6(2) . . ? C3 C4 H4a 119.70(17) . . ? H12 C12 C11 126.46(13) . . ? C13 C12 C11 107.08(18) . . ? C13 C12 H12 126.46(13) . . ? C9 C1 O1 114.4(2) . . ? C2 C1 O1 126.9(2) . . ? C2 C1 C9 118.7(2) . . ? C12 C13 O3 110.3(2) . . ? H13 C13 O3 124.87(13) . . ? H13 C13 C12 124.87(13) . . ? H2 C2 C1 119.72(16) . . ? C3 C2 C1 120.6(2) . . ? C3 C2 H2 119.72(13) . . ? C2 C3 C4 120.5(2) . . ? H3 C3 C4 119.75(17) . . ? H3 C3 C2 119.75(13) . . ? H00a C00R O1 109.5 . . ? H00b C00R O1 109.5 . . ? H00b C00R H00a 109.5 . . ? H00c C00R O1 109.5 . . ? H00c C00R H00a 109.5 . . ? H00c C00R H00b 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 O4 H4 0.8200 . ? O4 C15 1.3612(19) . ? O2 C8 1.4383(18) . ? O2 C9 1.377(2) . ? O5 C16 1.369(2) . ? O5 C20 1.428(2) . ? O3 C10 1.361(2) . ? O3 C13 1.361(2) . ? N1 C7 1.478(2) . ? N1 C6 1.471(2) . ? N1 C8 1.448(2) . ? O1 C1 1.367(3) . ? O1 C00R 1.427(2) . ? C15 C14 1.393(2) . ? C15 C16 1.402(2) . ? C14 C8 1.519(2) . ? C14 C19 1.391(2) . ? C7 H7a 0.9700 . ? C7 H7b 0.9700 . ? C7 C10 1.477(2) . ? C6 H6a 0.9700 . ? C6 H6b 0.9700 . ? C6 C5 1.506(2) . ? C16 C17 1.377(3) . ? C8 H8 0.9800 . ? C10 C11 1.343(3) . ? C9 C5 1.380(3) . ? C9 C1 1.403(2) . ? C5 C4 1.398(3) . ? C19 H19 0.9300 . ? C19 C18 1.369(3) . ? C17 H17 0.9300 . ? C17 C18 1.387(3) . ? C18 H18 0.9300 . ? C20 H20a 0.9600 . ? C20 H20b 0.9600 . ? C20 H20c 0.9600 . ? C11 H11 0.9300 . ? C11 C12 1.423(3) . ? C4 H4a 0.9300 . ? C4 C3 1.358(3) . ? C12 H12 0.9300 . ? C12 C13 1.311(3) . ? C1 C2 1.387(4) . ? C13 H13 0.9300 . ? C2 H2 0.9300 . ? C2 C3 1.377(4) . ? C3 H3 0.9300 . ? C00R H00a 0.9600 . ? C00R H00b 0.9600 . ? C00R H00c 0.9600 . ? 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 O4 C15 C14 C8 4.20(18) . . . . ? O4 C15 C14 C19 179.46(16) . . . . ? O4 C15 C16 O5 -0.82(16) . . . . ? O4 C15 C16 C17 179.90(16) . . . . ? O2 C8 N1 C7 -61.86(15) . . . . ? O2 C8 N1 C6 63.19(14) . . . . ? O2 C8 C14 C15 -171.24(13) . . . . ? O2 C8 C14 C19 13.64(17) . . . . ? O2 C9 C5 C6 -0.14(19) . . . . ? O2 C9 C5 C4 179.98(17) . . . . ? O2 C9 C1 O1 0.25(17) . . . . ? O2 C9 C1 C2 179.70(17) . . . . ? O5 C16 C15 C14 178.23(14) . . . . ? O5 C16 C17 C18 -178.6(2) . . . . ? O3 C10 C7 N1 62.80(15) . . . . ? O3 C10 C11 C12 0.94(15) . . . . ? O3 C13 C12 C11 -0.3(2) . . . . ? N1 C7 C10 C11 -121.57(17) . . . . ? N1 C6 C5 C9 16.15(17) . . . . ? N1 C6 C5 C4 -163.97(14) . . . . ? N1 C8 C14 C15 -44.86(15) . . . . ? N1 C8 C14 C19 140.02(14) . . . . ? O1 C1 C9 C5 178.24(15) . . . . ? O1 C1 C2 C3 -179.7(2) . . . . ? C15 C14 C19 C18 0.6(2) . . . . ? C15 C16 C17 C18 0.6(2) . . . . ? C14 C19 C18 C17 -1.0(2) . . . . ? C7 C10 C11 C12 -174.9(2) . . . . ? C6 C5 C9 C1 -177.98(16) . . . . ? C6 C5 C4 C3 179.59(19) . . . . ? C16 C17 C18 C19 0.5(2) . . . . ? C10 C11 C12 C13 -0.39(19) . . . . ? C9 C5 C4 C3 -0.5(2) . . . . ? C9 C1 C2 C3 0.9(2) . . . . ? C5 C4 C3 C2 -0.9(2) . . . . ? C4 C3 C2 C1 0.7(3) . . . . ?