#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:51:24 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293725 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571935.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_1571935 loop_ _publ_author_name 'Gary, Samuel' 'Woolley, Jack' 'Goia, Sofia' 'Bloom, Steven' _publ_section_title ; Unlocking flavin photoacid catalysis through electrophotochemistry. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11444 _journal_page_last 11454 _journal_paper_doi 10.1039/d4sc03054k _journal_volume 15 _journal_year 2024 _chemical_absolute_configuration syn _chemical_formula_moiety 'C18 H29 N O2' _chemical_formula_sum 'C18 H29 N O2' _chemical_formula_weight 291.436 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_Int_Tables_number 19 _atom_sites_solution_primary iterative _audit_creation_date 2023-03-02 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-04-12 deposited with the CCDC. 2024-06-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1686(3) _cell_length_b 10.0266(4) _cell_length_c 22.7100(9) _cell_measurement_reflns_used 9871 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 78.965 _cell_measurement_theta_min 4.822 _cell_volume 1632.32(11) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.9457 _diffrn_measured_fraction_theta_max 0.9457 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1260 _diffrn_reflns_av_unetI/netI 0.1105 _diffrn_reflns_Laue_measured_fraction_full 0.9457 _diffrn_reflns_Laue_measured_fraction_max 0.9457 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 17662 _diffrn_reflns_point_group_measured_fraction_full 0.9452 _diffrn_reflns_point_group_measured_fraction_max 0.9452 _diffrn_reflns_theta_full 61.1577 _diffrn_reflns_theta_max 61.16 _diffrn_reflns_theta_min 4.82 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_T_max 0.7542 _exptl_absorpt_correction_T_min 0.6494 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1025 before and 0.0487 after correction. The Ratio of minimum to maximum transmission is 0.8610. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.186 _exptl_crystal_F_000 641.931 _refine_diff_density_max 0.3445 _refine_diff_density_min -0.3893 _refine_diff_density_rms 0.0944 _refine_ls_abs_structure_details 'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.' _refine_ls_abs_structure_Flack 0.11(11) _refine_ls_d_res_high 0.8801 _refine_ls_d_res_low 9.1724 _refine_ls_goodness_of_fit_ref 1.0650 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 42 _refine_ls_number_parameters 195 _refine_ls_number_reflns 2363 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0650 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0263 _refine_ls_shift/su_max -0.0004 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4618P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0780 _reflns_Friedel_coverage 0.944 _reflns_limit_h_max 8 _reflns_limit_h_min -8 _reflns_limit_k_max 11 _reflns_limit_k_min -11 _reflns_limit_l_max 25 _reflns_limit_l_min -25 _reflns_number_gt 2113 _reflns_number_total 2363 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL cu_Sclareolide_Cu_0m_a.res in P2(1)2(1)2(1) CELL 1.54178 7.1686 10.0266 22.71 90 90 90 ZERR 4 0.0003 0.0004 0.0009 0 0 0 LATT -1 SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5-X,-Y,0.5+Z SFAC C H N O UNIT 72 116 4 8 L.S. 4 PLAN -45 0 0 TEMP -173.15 CONF ACTA FMAP 2 HTAB BOND $H MORE -1 OMIT 6 5 2 OMIT 0 1 14 OMIT 0 7 5 OMIT -5 -3 -12 OMIT 6 0 11 OMIT 7 0 4 OMIT 0 3 5 OMIT -5 -4 -4 OMIT -6 -2 -10 OMIT 6 5 0 OMIT 2 1 14 OMIT 0 8 12 OMIT 2 1 11 OMIT -3 -4 -17 OMIT -6 -5 -2 OMIT 1 0 14 OMIT 3 5 0 OMIT -4 -2 -16 OMIT 2 9 7 OMIT 0 4 4 WGHT 0.026856 0.461778 FVAR 0.685562 REM REM REM O1 4 0.24263 0.47643 0.85827 11.00000 0.04720 0.06692 0.02768 = -0.01113 0.00927 0.00998 O2 4 0.70372 0.29128 0.78541 11.00000 0.02794 0.02914 0.02715 = 0.00401 -0.00313 0.00312 N1 3 0.42291 0.39422 0.78106 11.00000 0.02578 0.02342 0.01911 = 0.00104 0.00339 0.00077 C1 1 0.45513 0.52671 0.50067 11.00000 0.03524 0.03916 0.02186 = 0.00560 -0.00494 -0.00762 AFIX 137 H1a 2 0.42433 0.55797 0.46095 11.00000 -1.50000 H1b 2 0.51746 0.59833 0.52247 11.00000 -1.50000 H1c 2 0.53832 0.44939 0.49801 11.00000 -1.50000 AFIX 0 C2 1 0.27573 0.48676 0.53284 11.00000 0.02771 0.02557 0.02461 = 0.00219 -0.00725 -0.00278 C3 1 0.31925 0.46335 0.59916 11.00000 0.01884 0.01881 0.02385 = -0.00097 -0.00197 -0.00320 AFIX 13 H3 2 0.38028 0.54803 0.61220 11.00000 -1.20000 AFIX 0 C4 1 0.14783 0.44814 0.64111 11.00000 0.01542 0.02234 0.02881 = -0.00075 -0.00077 0.00039 C5 1 0.23453 0.45646 0.70322 11.00000 0.01721 0.02033 0.02650 = -0.00264 0.00316 0.00081 AFIX 13 H5 2 0.30710 0.54163 0.70273 11.00000 -1.20000 AFIX 0 C6 1 0.38052 0.34904 0.71915 11.00000 0.01822 0.01898 0.02121 = 0.00041 0.00067 -0.00006 C7 1 0.58687 0.35954 0.80987 11.00000 0.03260 0.02086 0.02123 = 0.00691 0.00022 -0.00446 C8 1 0.61968 0.40995 0.87159 11.00000 0.04887 0.03857 0.02528 = 0.00184 -0.00658 0.00116 AFIX 137 H8a 2 0.75379 0.40998 0.87997 11.00000 -1.50000 H8b 2 0.57095 0.50091 0.87517 11.00000 -1.50000 H8c 2 0.55562 0.35172 0.89974 11.00000 -1.50000 AFIX 0 C9 1 0.31235 0.20477 0.72487 11.00000 0.02519 0.02167 0.02910 = 0.00389 0.00303 -0.00126 AFIX 137 H9a 2 0.28710 0.16838 0.68562 11.00000 -1.50000 H9b 2 0.40856 0.15095 0.74424 11.00000 -1.50000 H9c 2 0.19779 0.20271 0.74840 11.00000 -1.50000 AFIX 0 C10 1 0.46542 0.35527 0.61162 11.00000 0.01784 0.02422 0.02038 = -0.00082 0.00228 -0.00172 AFIX 23 H10a 2 0.40908 0.26665 0.60431 11.00000 -1.20000 H10b 2 0.57076 0.36632 0.58385 11.00000 -1.20000 AFIX 0 C11 1 0.54109 0.35943 0.67514 11.00000 0.01594 0.02194 0.02212 = 0.00110 0.00076 0.00282 AFIX 23 H11a 2 0.60963 0.44390 0.68157 11.00000 -1.20000 H11b 2 0.62906 0.28461 0.68130 11.00000 -1.20000 AFIX 0 C12 1 0.13959 0.60461 0.52911 11.00000 0.03684 0.02879 0.03255 = 0.00383 -0.01684 -0.00195 AFIX 23 H12a 2 0.20693 0.68700 0.54030 11.00000 -1.20000 H12b 2 0.09908 0.61476 0.48768 11.00000 -1.20000 AFIX 0 C13 1 -0.03319 0.59188 0.56780 11.00000 0.02934 0.02747 0.04930 = -0.00341 -0.01895 0.00613 AFIX 23 H13a 2 -0.10908 0.67400 0.56434 11.00000 -1.20000 H13b 2 -0.10982 0.51603 0.55388 11.00000 -1.20000 AFIX 0 C14 1 0.01921 0.56981 0.63242 11.00000 0.01966 0.02894 0.04118 = -0.00429 -0.00454 0.00377 AFIX 23 H14a 2 -0.09606 0.55687 0.65574 11.00000 -1.20000 H14b 2 0.08281 0.65051 0.64752 11.00000 -1.20000 AFIX 0 C15 1 0.19467 0.36401 0.50106 11.00000 0.03332 0.03105 0.02553 = -0.00218 -0.00762 -0.00318 AFIX 137 H15a 2 0.19003 0.38119 0.45860 11.00000 -1.50000 H15b 2 0.27401 0.28631 0.50869 11.00000 -1.50000 H15c 2 0.06840 0.34645 0.51567 11.00000 -1.50000 AFIX 0 C16 1 0.03191 0.31979 0.63221 11.00000 0.01750 0.02844 0.03474 = -0.00103 -0.00049 -0.00329 AFIX 137 H16a 2 -0.06671 0.33651 0.60325 11.00000 -1.50000 H16b 2 0.11327 0.24817 0.61797 11.00000 -1.50000 H16c 2 -0.02436 0.29330 0.66975 11.00000 -1.50000 AFIX 0 C17 1 0.11669 0.46575 0.75886 11.00000 0.02300 0.03456 0.03207 = -0.00305 0.00692 0.00366 AFIX 23 H17a 2 0.05378 0.55338 0.76188 11.00000 -1.20000 H17b 2 0.02185 0.39405 0.76032 11.00000 -1.20000 AFIX 0 C18 1 0.26099 0.44857 0.80656 11.00000 0.03232 0.02916 0.02826 = -0.00246 0.00967 0.00083 HKLF 4 END Q1 1 -0.125 0.555556 0.513333 11 0.05 0.34 Q2 1 0.333333 0.666667 0.473333 11 0.05 0.34 Q3 1 0.291667 0.222222 0.68 11 0.05 0.33 Q4 1 0.125 0.194444 0.68 11 0.05 0.33 REM The information below was added by Olex2. REM REM R1 = 0.0263 for 2113 Fo > 4sig(Fo) and 0.0500 for all 2363 data REM 195 parameters refined using 0 restraints REM Highest difference peak 0.3445, deepest hole -0.3893 REM Mean Shift 0.0001, Max Shift -0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0500 REM R1_gt = 0.0263 REM wR_ref = 0.0780 REM GOOF = 1.0650 REM Shift_max = -0.0004 REM Shift_mean = 0.0001 REM Reflections_all = 2363 REM Reflections_gt = 2113 REM Parameters = 195 REM Hole = -0.3893 REM Peak = 0.3445 REM Flack = 0.11(11) ; _cod_data_source_file d4sc03054k2.cif _cod_data_source_block cu_Sclareolide_Cu_0m_a _cod_depositor_comments 'Adding full bibliography for 1571935.cif.' _cod_original_sg_symbol_Hall ' P 2ac 2ab' _cod_database_code 1571935 _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 2.a Ternary CH refined with riding coordinates: C3(H3), C5(H5) 2.b Secondary CH2 refined with riding coordinates: C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a, H14b), C17(H17a,H17b) 2.c Idealised Me refined as rotating group: C1(H1a,H1b,H1c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c) ; _iucr_refine_fcf_details ; data_cu_Sclareolide_Cu_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (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+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall ' P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall ' P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 7.1686(3) _cell_length_b 10.0266(4) _cell_length_c 22.7100(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1632.32(11) 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 -8 -2 -1 8.133 8.835 0.560 420.725 o -8 -1 -4 24.007 22.947 0.936 145.786 o -8 -1 -3 13.286 10.712 0.588 287.097 o -8 -1 -2 3.946 4.659 0.535 797.531 o -8 -1 -1 27.049 25.670 0.818 132.186 o -7 -5 -6 3.818 3.362 1.111 605.814 o -7 -5 -5 7.383 10.246 0.813 389.978 o -7 -5 -4 18.145 20.607 1.118 173.249 o -7 -5 -3 13.584 12.733 0.869 253.213 o -7 -5 -2 80.207 81.860 2.092 38.359 o -7 -5 -1 50.633 48.191 1.571 65.249 o -7 -4 -9 44.713 44.694 1.436 73.661 o -7 -4 -8 8.260 9.363 0.803 379.842 o -7 -4 -7 247.991 252.700 4.881 9.668 o -7 -4 -6 53.012 48.272 1.601 63.031 o -7 -4 -5 17.904 18.159 1.104 182.275 o -7 -4 -4 65.930 65.344 2.244 46.194 o -7 -4 -3 4.316 3.441 0.668 767.908 o -7 -4 -2 76.995 74.606 2.309 39.790 o -7 -4 -1 2.582 1.103 0.513 1444.860 o -7 -3 -11 33.732 39.343 1.249 94.046 o -7 -3 -10 26.587 23.863 1.269 127.569 o -7 -3 -9 83.811 87.212 1.929 36.943 o -7 -3 -8 72.679 71.029 1.595 44.915 o -7 -3 -7 11.975 10.330 0.696 303.799 o -7 -3 -6 129.247 123.764 2.208 23.585 o -7 -3 -5 74.061 68.135 1.543 45.131 o -7 -3 -4 60.364 63.326 1.580 53.036 o -7 -3 -3 227.612 213.996 3.204 11.925 o -7 -3 -2 4.497 3.389 0.580 788.903 o -7 -3 -1 150.013 142.075 2.489 19.785 o -7 -2 -12 7.944 7.850 0.706 423.732 o -7 -2 -11 1.387 1.948 0.569 1689.600 o -7 -2 -10 20.414 21.520 0.873 166.701 o -7 -2 -9 140.804 139.415 2.264 21.142 o -7 -2 -8 46.861 47.150 1.320 71.111 o -7 -2 -7 9.903 10.357 0.726 339.297 o -7 -2 -6 64.385 66.163 1.583 50.029 o -7 -2 -5 183.282 194.833 3.187 14.601 o -7 -2 -4 8.237 8.443 0.680 409.103 o -7 -2 -3 107.731 107.844 1.927 28.759 o -7 -2 -2 155.898 160.882 2.560 18.298 o -7 -2 -1 53.982 49.915 1.230 63.959 o -7 -1 -13 5.440 7.993 0.625 535.205 o -7 -1 -12 7.318 5.778 0.607 501.995 o -7 -1 -11 67.178 70.956 1.476 47.873 o -7 -1 -10 131.155 148.797 2.638 21.232 o -7 -1 -9 111.834 112.084 2.063 27.380 o -7 -1 -8 391.383 392.319 6.023 5.427 o -7 -1 -7 508.399 504.352 6.957 3.801 o -7 -1 -6 197.679 192.341 2.850 14.088 o -7 -1 -5 148.037 144.858 2.190 20.158 o -7 -1 -4 271.119 265.125 3.532 9.413 o -7 -1 -3 185.295 184.943 10.786 7.851 o -7 -1 -2 305.220 295.911 4.293 7.949 o -7 -1 -1 90.944 83.340 2.841 32.619 o -6 -7 -7 109.440 107.269 2.797 26.730 o -6 -7 -6 57.365 60.212 4.599 35.203 o -6 -7 -5 96.790 96.659 2.272 31.435 o -6 -7 -4 36.026 30.285 1.426 95.504 o -6 -6 -10 51.188 47.617 1.989 61.664 o -6 -6 -9 36.118 36.097 1.442 90.314 o -6 -6 -8 36.207 35.877 1.626 87.834 o -6 -6 -7 41.685 41.784 1.504 78.078 o -6 -6 -6 37.659 42.320 1.521 82.624 o -6 -6 -5 28.102 30.305 1.361 112.819 o -6 -6 -2 79.537 76.265 2.072 39.568 o -6 -5 -13 243.992 251.822 5.544 9.438 o -6 -5 -12 6.362 6.125 0.724 515.071 o -6 -5 -11 26.397 26.637 1.218 125.129 o -6 -5 -10 157.187 159.551 3.189 17.591 o -6 -5 -9 1.947 1.471 0.711 1333.860 o -6 -5 -8 52.711 54.968 1.771 59.522 o -6 -5 -7 9.011 6.675 0.845 389.800 o -6 -5 -6 252.204 248.266 5.043 9.528 o -6 -5 -5 72.016 68.588 2.261 42.904 o -6 -5 -1 128.486 311.006 1045.850 0.002 o -6 -4 -14 6.697 7.602 0.735 467.300 o -6 -4 -13 146.681 146.813 3.542 18.563 o -6 -4 -12 26.413 30.686 1.200 119.752 o -6 -4 -11 43.363 48.231 2.071 67.070 o -6 -4 -10 72.755 73.537 1.935 43.065 o -6 -4 -9 65.877 70.006 1.945 46.689 o -6 -4 -8 111.146 113.765 2.847 25.825 o -6 -4 -7 68.126 61.979 55.249 0.576 o -6 -4 -6 237.098 223.884 33.173 1.427 o -6 -4 -5 308.808 291.784 28.282 1.768 o -6 -4 -4 7.853 4.354 3.429 119.562 o -6 -4 -3 35.192 32.386 39.273 1.141 o -6 -4 -2 180.339 182.089 40.524 1.017 o -6 -4 -1 176.268 167.909 57.861 0.516 o -6 -3 -16 1.087 0.273 0.145 4468.650 o -6 -3 -15 43.922 38.786 1.323 78.965 o -6 -3 -14 32.198 32.517 1.402 100.869 o -6 -3 -13 5.404 5.488 0.663 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o 5 0 2 322.965 315.481 16.573 3.581 o 5 0 3 14.135 8.792 16.288 6.561 o 5 0 4 80.780 87.043 13.739 7.668 o 5 0 5 413.331 384.300 13.845 3.589 o 5 0 6 58.429 71.113 15.773 6.340 o 5 0 7 5.157 4.484 4.704 72.827 o 5 0 8 19.990 15.402 1.920 142.812 o 5 0 9 0.026 123.933 175.622 0.058 o 5 0 10 26.344 240.061 570.687 0.005 o 5 0 11 3.237 4.098 5.651 52.986 o 5 0 12 147.396 155.457 4.573 16.708 o 5 0 13 404.617 364.279 46.465 0.726 o 5 0 14 150.491 190.436 4.444 15.502 o 5 0 15 1.382 1.713 2.029 370.158 o 5 0 16 61.621 55.339 1.865 53.064 o 5 0 17 256.522 251.630 5.590 9.085 o 5 0 18 0.228 0.628 0.509 4179.000 o 5 0 19 13.998 18.347 0.902 219.080 o 5 0 20 7.475 9.778 0.949 374.028 o 5 1 0 204.882 198.917 12.571 6.321 o 5 1 1 43.821 44.017 5.366 35.263 o 5 1 2 62.127 68.586 8.830 16.079 o 5 1 3 159.892 151.634 15.253 5.507 o 5 1 4 16.667 12.362 1.770 172.131 o 5 1 5 79.050 74.246 12.833 8.686 o 5 1 6 202.727 201.118 15.923 4.726 o 5 1 7 36.883 38.435 6.349 30.363 o 5 1 8 105.121 99.805 6.354 18.568 o 5 1 9 37.527 41.453 5.144 39.109 o 5 1 10 85.833 81.505 9.272 13.675 o 5 1 11 106.472 104.925 4.716 22.443 o 5 1 12 363.222 394.235 22.002 2.349 o 5 1 13 143.083 147.586 8.182 11.956 o 5 1 14 114.464 21.869 545.346 0.006 o 5 1 15 157.463 143.479 14.153 6.183 o 5 1 16 79.111 86.609 2.721 35.654 o 5 1 17 76.285 83.764 2.281 38.624 o 5 1 18 61.194 56.821 2.746 47.187 o 5 1 19 5.535 6.664 0.798 524.479 o 5 1 20 59.367 55.908 2.319 51.261 o 5 2 0 258.575 259.528 9.338 6.973 o 5 2 1 62.736 62.636 4.864 32.082 o 5 2 2 426.528 419.209 9.101 4.356 o 5 2 3 341.840 348.232 12.013 4.579 o 5 2 4 193.819 198.977 8.661 9.222 o 5 2 5 141.095 135.702 10.276 9.672 o 5 2 6 482.339 501.436 17.583 2.516 o 5 2 7 42.817 -287.301 447.452 0.009 o 5 2 8 31.620 32.246 31.932 1.719 o 5 2 9 22.501 2.635 137.907 0.093 o 5 2 10 67.802 64.651 13.072 8.681 o 5 2 11 23.587 -396.472 678.093 0.004 o 5 2 12 54.445 8.015 493.186 0.007 o 5 2 13 469.501 494.973 7.715 3.997 o 5 2 14 187.286 175.658 10.292 8.279 o 5 2 15 116.925 122.952 2.397 25.101 o 5 2 16 105.194 102.249 3.512 26.050 o 5 2 17 12.231 15.586 1.063 239.659 o 5 2 18 7.660 9.357 0.782 399.032 o 5 2 19 118.877 122.508 3.013 23.740 o 5 3 0 219.893 194.736 20.614 3.206 o 5 3 1 195.855 176.895 8.685 9.419 o 5 3 2 371.281 375.369 4.584 6.066 o 5 3 3 52.055 -608.666 404.345 0.011 o 5 3 4 264.857 245.558 10.133 6.584 o 5 3 5 275.869 268.998 3.592 9.207 o 5 3 6 470.459 465.945 7.947 4.058 o 5 3 7 57.393 66.123 11.153 11.486 o 5 3 8 298.169 305.291 20.333 2.881 o 5 3 9 235.508 243.687 13.816 5.204 o 5 3 10 91.616 81.383 24.895 2.670 o 5 3 11 189.205 193.037 6.812 11.081 o 5 3 12 10.834 254.450 1011.370 0.002 o 5 3 13 195.627 201.637 3.725 13.344 o 5 3 14 45.974 43.764 1.885 68.634 o 5 3 15 17.371 18.392 0.911 192.623 o 5 3 16 19.079 22.589 1.049 165.529 o 5 3 17 33.119 33.058 1.163 102.076 o 5 3 18 12.335 13.887 0.827 264.013 o 5 3 19 95.487 99.918 2.551 30.637 o 5 4 0 136.933 125.408 30.590 1.761 o 5 4 1 732.378 698.066 43.267 0.690 o 5 4 2 6.078 7.947 7.528 29.750 o 5 4 3 411.879 395.614 6.006 5.187 o 5 4 4 9.376 52.639 698.795 0.004 o 5 4 5 272.543 262.266 10.444 6.229 o 5 4 6 708.556 682.395 15.249 1.957 o 5 4 7 438.071 452.828 15.497 3.034 o 5 4 8 54.139 52.932 7.046 23.239 o 5 4 9 166.006 163.980 2.372 17.494 o 5 4 10 21.457 22.251 0.911 158.819 o 5 4 11 123.405 116.306 2.869 23.817 o 5 4 14 67.584 72.185 2.667 41.880 o 5 4 15 185.306 181.605 3.524 14.598 o 5 4 16 30.732 30.339 1.613 102.189 o 5 4 17 2.772 2.899 0.648 1031.150 o 5 4 18 18.883 20.898 1.096 169.297 o 5 5 0 266.188 253.138 17.407 3.758 o 5 5 1 52.752 46.922 17.555 5.334 o 5 5 2 211.018 117.982 1125.970 0.001 o 5 5 3 531.601 505.625 43.854 0.753 o 5 5 4 136.193 140.481 2.160 21.726 o 5 5 5 175.304 179.429 2.779 15.908 o 5 5 6 277.158 282.116 3.771 8.937 o 5 5 7 691.733 678.398 9.246 2.392 o 5 5 8 12.645 9.192 2.532 150.578 o 5 5 9 525.648 490.499 8.109 3.604 o 5 5 10 125.221 130.575 2.309 23.526 o 5 5 11 202.659 216.215 3.691 12.683 o 5 5 12 80.355 87.658 1.973 37.794 o 5 5 13 6.747 6.520 0.690 495.707 o 5 5 14 26.544 26.486 1.191 125.489 o 5 5 15 3.945 4.571 0.690 739.284 o 5 5 16 15.637 14.972 0.810 223.889 o 5 6 0 463.437 440.348 7.176 4.320 o 5 6 1 140.806 130.704 2.755 21.006 o 5 6 2 97.348 90.975 2.198 32.143 o 5 6 3 76.802 81.734 2.060 39.612 o 5 6 4 193.373 195.337 4.287 13.165 o 5 6 5 160.080 145.840 2.659 18.491 o 5 6 6 11.156 10.394 0.709 316.383 o 5 6 7 256.271 262.115 4.311 9.568 o 5 6 9 24.085 22.555 1.037 143.898 o 5 6 10 117.896 111.877 2.178 26.181 o 5 6 11 33.604 35.717 1.292 96.881 o 5 6 12 5.939 4.261 0.629 613.211 o 5 6 13 17.868 14.834 0.774 207.126 o 5 6 14 18.643 20.905 0.921 176.520 o 5 6 15 54.050 51.977 1.448 61.785 o 5 7 0 12.468 9.971 0.844 287.664 o 5 7 1 53.214 59.623 1.696 58.044 o 5 7 2 255.361 224.620 4.010 10.306 o 5 7 3 151.601 157.635 3.176 18.144 o 5 7 4 129.798 148.949 3.183 20.590 o 5 7 5 144.714 148.032 3.254 19.073 o 5 7 7 109.483 103.980 2.005 28.651 o 5 7 8 95.716 91.681 1.862 33.269 o 5 7 9 20.428 19.345 0.867 172.565 o 5 7 10 40.762 42.379 1.198 81.839 o 5 7 11 31.061 37.462 1.116 102.413 o 5 7 12 71.684 71.061 1.505 45.663 o 5 8 3 143.228 158.600 3.076 18.956 o 5 8 6 61.953 57.306 1.433 54.602 o 5 8 8 67.911 56.922 1.411 51.360 o 5 8 9 114.974 127.200 5.231 19.220 o 6 0 0 64.430 77.126 8.006 17.931 o 6 0 1 88.724 78.959 11.011 10.717 o 6 0 2 314.253 308.770 11.479 5.135 o 6 0 3 267.358 265.713 11.762 5.685 o 6 0 4 148.422 142.552 1.951 20.467 o 6 0 5 39.095 43.328 6.834 26.713 o 6 0 6 21.283 26.162 6.075 37.161 o 6 0 7 40.033 44.608 4.122 47.528 o 6 0 8 273.135 264.915 13.645 4.890 o 6 0 9 5.219 1.540 15.283 7.556 o 6 0 10 41.847 6.153 83.788 0.253 o 6 0 12 49.718 52.411 6.825 24.777 o 6 0 13 0.654 0.698 0.390 3854.440 o 6 0 14 0.673 3.149 0.724 1461.070 o 6 0 15 103.269 95.532 2.317 30.059 o 6 0 16 1.740 8.668 0.826 693.788 o 6 0 17 119.063 128.192 3.770 21.866 o 6 1 0 180.410 173.731 10.303 8.418 o 6 1 1 29.778 27.202 7.472 25.491 o 6 1 2 563.271 547.532 15.940 2.416 o 6 1 3 265.342 261.695 18.754 3.395 o 6 1 4 186.639 200.298 5.637 12.149 o 6 1 5 141.632 134.047 2.387 21.205 o 6 1 6 190.569 189.229 12.691 6.470 o 6 1 7 19.123 17.313 9.111 19.376 o 6 1 8 41.257 6.229 262.460 0.026 o 6 1 9 112.592 19.053 279.961 0.023 o 6 1 10 66.545 10.901 423.409 0.010 o 6 1 11 0.752 0.360 11.344 13.792 o 6 1 12 10.110 11.144 0.841 316.854 o 6 1 13 88.368 81.612 1.972 36.300 o 6 1 14 132.801 135.237 3.591 20.336 o 6 1 15 33.523 36.422 1.321 96.009 o 6 1 16 44.083 43.457 1.415 75.213 o 6 1 17 28.069 31.174 1.492 109.291 o 6 2 0 152.788 136.549 13.563 6.645 o 6 2 1 419.114 407.446 5.487 5.138 o 6 2 2 179.052 171.585 9.212 9.418 o 6 2 3 300.838 298.383 13.522 4.605 o 6 2 4 204.576 201.520 9.254 8.490 o 6 2 5 99.567 95.394 22.854 3.096 o 6 2 6 293.490 295.183 5.096 7.937 o 6 2 7 357.160 343.114 16.774 3.333 o 6 2 8 13.856 -832.137 559.453 0.006 o 6 2 9 98.041 97.007 12.662 8.378 o 6 2 10 3.586 566.091 691.114 0.004 o 6 2 11 113.330 -27.851 1104.160 0.001 o 6 2 12 81.900 87.406 2.125 36.875 o 6 2 13 61.252 55.746 1.568 54.829 o 6 2 14 15.484 14.487 1.062 214.594 o 6 2 15 3.429 2.399 0.664 949.950 o 6 2 16 0.701 0.047 0.369 4944.830 o 6 3 0 18.326 16.202 3.028 101.481 o 6 3 1 432.747 406.832 23.595 2.016 o 6 3 2 157.555 148.217 2.889 18.364 o 6 3 3 206.601 208.658 4.159 12.352 o 6 3 4 214.809 207.210 54.818 0.567 o 6 3 5 32.703 -388.366 598.219 0.005 o 6 3 6 154.377 157.815 17.981 4.312 o 6 3 7 4.101 -1172.290 687.646 0.004 o 6 3 8 177.304 179.205 3.110 15.512 o 6 3 9 55.108 54.648 54.618 0.591 o 6 3 10 10.465 14.458 0.822 285.819 o 6 3 11 18.613 19.842 0.998 177.170 o 6 3 12 214.655 232.267 5.733 10.478 o 6 3 13 5.372 5.664 0.724 579.254 o 6 3 14 31.664 34.274 1.243 102.635 o 6 3 15 44.137 39.125 1.821 73.425 o 6 3 16 1.262 0.590 0.442 2631.630 o 6 4 0 1.074 1.804 0.792 1438.060 o 6 4 1 177.047 169.507 52.362 0.625 o 6 4 2 181.135 180.680 19.148 3.754 o 6 4 3 35.003 31.602 10.467 14.115 o 6 4 4 8.369 4.264 256.854 0.027 o 6 4 5 308.283 296.486 8.581 6.331 o 6 4 6 237.052 226.222 36.161 1.223 o 6 4 7 68.502 64.079 46.049 0.826 o 6 4 8 110.904 114.034 2.099 27.309 o 6 4 9 66.095 74.597 1.550 47.234 o 6 4 10 71.318 71.613 1.916 44.109 o 6 4 11 43.925 46.155 2.306 64.963 o 6 4 12 26.184 27.653 1.052 127.641 o 6 4 13 146.334 148.958 3.085 19.102 o 6 4 14 6.773 7.336 0.664 481.989 o 6 5 1 128.151 237.764 260.503 0.026 o 6 5 5 71.585 63.496 1.810 46.193 o 6 5 6 251.452 244.712 4.077 10.079 o 6 5 7 9.186 7.961 0.636 394.115 o 6 5 8 53.770 54.493 1.419 61.213 o 6 5 9 1.986 2.954 0.561 1285.210 o 6 5 10 157.588 166.428 3.095 17.390 o 6 5 11 26.576 27.539 1.107 125.563 o 6 5 12 6.264 6.631 0.652 522.615 o 6 5 13 243.285 258.648 4.912 9.703 o 6 6 2 79.263 76.692 2.263 38.874 o 6 6 5 28.670 30.379 1.082 116.349 o 6 6 6 37.277 41.621 1.185 87.335 o 6 6 7 41.684 43.834 1.196 79.747 o 6 6 8 36.365 36.297 1.101 93.892 o 6 6 9 36.705 36.248 1.171 92.576 o 6 6 10 52.361 51.601 1.243 64.532 o 6 7 4 35.859 31.295 1.324 96.364 o 6 7 5 97.108 99.460 2.201 31.231 o 6 7 6 57.432 57.473 1.428 57.480 o 6 7 7 108.496 105.349 2.086 28.556 o 7 0 1 381.632 367.136 19.435 2.719 o 7 0 2 145.939 130.663 11.379 8.518 o 7 0 3 2.132 3.326 19.940 4.461 o 7 0 5 22.243 21.706 0.812 158.837 o 7 0 6 365.915 381.442 5.090 5.998 o 7 0 7 42.237 45.554 1.101 78.771 o 7 0 8 50.732 52.317 1.200 65.867 o 7 0 9 74.988 78.197 1.628 42.410 o 7 0 10 343.256 351.476 5.236 6.503 o 7 0 11 61.568 56.829 1.311 55.562 o 7 0 12 10.790 9.212 0.641 340.364 o 7 0 13 7.798 5.235 0.645 486.370 o 7 1 0 25.223 23.948 0.866 140.687 o 7 1 1 91.877 82.869 10.165 11.853 o 7 1 2 303.999 293.755 30.917 1.534 o 7 1 3 184.989 184.761 10.974 7.718 o 7 1 4 268.393 265.093 4.421 9.146 o 7 1 5 147.978 147.764 2.528 19.663 o 7 1 6 196.238 193.109 3.123 13.966 o 7 1 7 507.090 501.788 7.309 3.777 o 7 1 8 395.452 403.060 5.877 5.349 o 7 1 9 111.507 113.101 2.186 27.130 o 7 1 10 130.227 152.312 2.680 21.084 o 7 1 11 66.755 72.245 1.594 47.305 o 7 1 12 7.598 6.539 0.620 472.143 o 7 1 13 5.631 7.225 0.581 554.167 o 7 2 0 2.833 1.400 34.125 1.526 o 7 2 1 55.128 51.314 1.321 61.969 o 7 2 2 155.568 159.902 2.543 18.386 o 7 2 3 106.571 107.432 1.908 29.056 o 7 2 4 8.401 9.043 0.714 391.686 o 7 2 5 183.000 195.116 3.114 14.665 o 7 2 6 64.359 64.797 1.437 51.039 o 7 2 7 9.891 10.804 0.678 339.322 o 7 2 8 45.998 47.724 1.282 71.973 o 7 2 9 141.253 138.859 2.369 21.002 o 7 2 10 20.857 22.594 0.935 160.200 o 7 2 11 1.481 1.974 0.581 1618.280 o 7 2 12 8.268 8.767 0.635 408.979 o 7 3 0 11.775 13.963 0.887 266.572 o 7 3 1 149.635 143.135 2.469 19.792 o 7 3 2 4.379 3.568 0.594 786.075 o 7 3 3 225.749 210.796 3.407 11.963 o 7 3 4 59.545 61.486 1.641 53.742 o 7 3 5 73.668 73.841 1.756 43.335 o 7 3 6 128.299 122.847 2.167 23.833 o 7 3 7 12.357 11.608 0.737 285.094 o 7 3 8 73.295 73.762 1.515 44.356 o 7 3 9 83.924 86.286 1.765 37.521 o 7 3 10 27.181 23.794 0.937 132.780 o 7 3 11 34.040 39.772 1.205 93.691 o 7 4 0 2.139 2.702 0.605 1231.440 o 7 4 1 2.568 1.454 0.607 1283.760 o 7 4 2 75.876 73.871 1.998 41.560 o 7 4 3 4.262 3.997 0.566 787.021 o 7 4 4 65.606 66.306 1.486 49.775 o 7 4 5 17.658 17.726 0.785 197.533 o 7 4 6 53.157 47.782 1.261 65.372 o 7 4 7 247.331 242.960 4.797 9.874 o 7 4 8 8.327 9.396 0.691 391.724 o 7 4 9 44.344 44.885 1.747 71.030 o 7 5 0 16.589 14.113 0.862 216.885 o 7 5 1 50.663 49.424 1.750 63.331 o 7 5 2 80.237 84.019 2.578 36.252 o 7 5 3 13.675 12.573 0.790 257.923 o 7 5 4 18.121 17.607 0.913 190.139 o 7 5 5 7.165 9.836 0.822 400.391 o 7 5 6 3.737 2.492 0.718 864.378 o 8 0 0 4.554 5.984 0.671 637.288 o 8 0 1 26.375 22.745 0.765 140.477 o 8 0 2 28.912 28.872 0.866 121.038 o 8 0 3 136.744 132.134 2.045 22.291 o 8 0 4 22.708 23.579 0.840 151.939 o 8 1 0 0.002 -0.324 0.437 9285.440 o 8 1 1 27.122 26.502 0.820 130.571 o 8 1 2 3.762 3.711 0.473 906.040 o 8 1 3 13.466 11.921 0.559 277.340 o 8 1 4 24.179 23.243 0.776 147.819 o 8 2 0 192.608 191.452 2.971 14.318 o 8 2 1 8.135 8.013 0.553 434.858 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+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn O1 O 0.2426(2) 0.47643(19) 0.85827(7) 0.0473(4) Uani 1.000000 . O2 O 0.7037(2) 0.29128(13) 0.78541(6) 0.0281(3) Uani 1.000000 . N1 N 0.4229(2) 0.39422(16) 0.78106(7) 0.0228(4) Uani 1.000000 . C1 C 0.4551(3) 0.5267(2) 0.50067(8) 0.0321(5) Uani 1.000000 . H1a H 0.4243(4) 0.5580(15) 0.4610(3) 0.0481(7) Uiso 1.000000 GR H1b H 0.5175(12) 0.5983(11) 0.5225(4) 0.0481(7) Uiso 1.000000 GR H1c H 0.5383(10) 0.4494(5) 0.4980(6) 0.0481(7) Uiso 1.000000 GR C2 C 0.2757(3) 0.4868(2) 0.53284(8) 0.0260(4) Uani 1.000000 . C3 C 0.3193(2) 0.46335(18) 0.59916(8) 0.0205(4) Uani 1.000000 . H3 H 0.3803(2) 0.54803(18) 0.61220(8) 0.0246(5) Uiso 1.000000 R C4 C 0.1478(2) 0.44814(19) 0.64111(8) 0.0222(4) Uani 1.000000 . C5 C 0.2345(2) 0.45646(18) 0.70322(8) 0.0213(4) Uani 1.000000 . H5 H 0.3071(2) 0.54163(18) 0.70273(8) 0.0256(5) Uiso 1.000000 R C6 C 0.3805(3) 0.34904(17) 0.71915(8) 0.0195(4) Uani 1.000000 . C7 C 0.5869(3) 0.35954(18) 0.80987(8) 0.0249(4) Uani 1.000000 . C8 C 0.6197(4) 0.4100(2) 0.87159(9) 0.0376(5) Uani 1.000000 . H8a H 0.7538(4) 0.4100(16) 0.8800(3) 0.0564(8) Uiso 1.000000 GR H8b H 0.571(2) 0.5009(7) 0.8752(2) 0.0564(8) Uiso 1.000000 GR H8c H 0.556(2) 0.3517(10) 0.89974(10) 0.0564(8) Uiso 1.000000 GR C9 C 0.3124(3) 0.20477(19) 0.72487(8) 0.0253(4) Uani 1.000000 . H9a H 0.287(2) 0.1684(5) 0.68562(10) 0.0380(6) Uiso 1.000000 GR H9b H 0.4086(9) 0.1509(4) 0.7442(6) 0.0380(6) Uiso 1.000000 GR H9c H 0.1978(12) 0.2027(2) 0.7484(6) 0.0380(6) Uiso 1.000000 GR C10 C 0.4654(2) 0.35527(19) 0.61162(8) 0.0208(4) Uani 1.000000 . H10a H 0.4091(2) 0.26665(19) 0.60431(8) 0.0250(5) Uiso 1.000000 R H10b H 0.5708(2) 0.36632(19) 0.58385(8) 0.0250(5) Uiso 1.000000 R C11 C 0.5411(2) 0.35943(19) 0.67514(8) 0.0200(4) Uani 1.000000 . H11a H 0.6096(2) 0.44390(19) 0.68157(8) 0.0240(5) Uiso 1.000000 R H11b H 0.6291(2) 0.28461(19) 0.68130(8) 0.0240(5) Uiso 1.000000 R C12 C 0.1396(3) 0.6046(2) 0.52911(9) 0.0327(5) Uani 1.000000 . H12a H 0.2069(3) 0.6870(2) 0.54030(9) 0.0393(6) Uiso 1.000000 R H12b H 0.0991(3) 0.6148(2) 0.48768(9) 0.0393(6) Uiso 1.000000 R C13 C -0.0332(3) 0.5919(2) 0.56780(10) 0.0354(5) Uani 1.000000 . H13a H -0.1091(3) 0.6740(2) 0.56434(10) 0.0424(6) Uiso 1.000000 R H13b H -0.1098(3) 0.5160(2) 0.55388(10) 0.0424(6) Uiso 1.000000 R C14 C 0.0192(3) 0.5698(2) 0.63242(9) 0.0299(5) Uani 1.000000 . H14a H -0.0961(3) 0.5569(2) 0.65574(9) 0.0359(5) Uiso 1.000000 R H14b H 0.0828(3) 0.6505(2) 0.64752(9) 0.0359(5) Uiso 1.000000 R C15 C 0.1947(3) 0.3640(2) 0.50106(9) 0.0300(4) Uani 1.000000 . H15a H 0.190(2) 0.3812(7) 0.45860(11) 0.0450(7) Uiso 1.000000 GR H15b H 0.2740(13) 0.2863(4) 0.5087(6) 0.0450(7) Uiso 1.000000 GR H15c H 0.0684(9) 0.3464(10) 0.5157(5) 0.0450(7) Uiso 1.000000 GR C16 C 0.0319(3) 0.3198(2) 0.63221(9) 0.0269(4) Uani 1.000000 . H16a H -0.0667(14) 0.3365(5) 0.6032(5) 0.0403(7) Uiso 1.000000 GR H16b H 0.1133(5) 0.2482(5) 0.6180(6) 0.0403(7) Uiso 1.000000 GR H16c H -0.0244(17) 0.2933(9) 0.66975(17) 0.0403(7) Uiso 1.000000 GR C17 C 0.1167(3) 0.4657(2) 0.75886(9) 0.0299(4) Uani 1.000000 . H17a H 0.0538(3) 0.5534(2) 0.76188(9) 0.0359(5) Uiso 1.000000 R H17b H 0.0219(3) 0.3940(2) 0.76032(9) 0.0359(5) Uiso 1.000000 R C18 C 0.2610(3) 0.4486(2) 0.80656(9) 0.0299(4) Uani 1.000000 . 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 O1 0.0472(9) 0.0669(12) 0.0277(8) 0.0100(9) 0.0093(7) -0.0111(7) O2 0.0279(8) 0.0291(7) 0.0271(7) 0.0031(6) -0.0031(6) 0.0040(6) N1 0.0258(9) 0.0234(8) 0.0191(7) 0.0008(6) 0.0034(6) 0.0010(6) C1 0.0352(11) 0.0392(13) 0.0219(9) -0.0076(9) -0.0049(8) 0.0056(8) C2 0.0277(11) 0.0256(11) 0.0246(9) -0.0028(9) -0.0073(8) 0.0022(7) C3 0.0188(9) 0.0188(9) 0.0238(9) -0.0032(8) -0.0020(7) -0.0010(7) C4 0.0154(9) 0.0223(9) 0.0288(9) 0.0004(8) -0.0008(7) -0.0007(7) C5 0.0172(8) 0.0203(9) 0.0265(9) 0.0008(7) 0.0032(7) -0.0026(7) C6 0.0182(8) 0.0190(9) 0.0212(9) -0.0001(8) 0.0007(7) 0.0004(7) C7 0.0326(11) 0.0209(10) 0.0212(9) -0.0045(9) 0.0002(8) 0.0069(7) C8 0.0489(13) 0.0386(13) 0.0253(10) 0.0012(11) -0.0066(10) 0.0018(9) C9 0.0252(9) 0.0217(10) 0.0291(9) -0.0013(8) 0.0030(8) 0.0039(8) C10 0.0178(8) 0.0242(10) 0.0204(9) -0.0017(8) 0.0023(7) -0.0008(7) C11 0.0159(9) 0.0219(10) 0.0221(9) 0.0028(8) 0.0008(7) 0.0011(7) C12 0.0368(12) 0.0288(11) 0.0325(10) -0.0020(10) -0.0168(9) 0.0038(8) C13 0.0293(11) 0.0275(12) 0.0493(12) 0.0061(9) -0.0190(10) -0.0034(9) C14 0.0197(9) 0.0289(11) 0.0412(11) 0.0038(9) -0.0045(8) -0.0043(9) C15 0.0333(10) 0.0311(11) 0.0255(9) -0.0032(9) -0.0076(8) -0.0022(8) C16 0.0175(9) 0.0284(11) 0.0347(10) -0.0033(8) -0.0005(8) -0.0010(8) C17 0.0230(9) 0.0346(12) 0.0321(10) 0.0037(9) 0.0069(8) -0.0031(8) C18 0.0323(11) 0.0292(11) 0.0283(10) 0.0008(9) 0.0097(9) -0.0025(8) 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 0.01920 0.00962 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)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 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)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03376 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)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 0.21 0.26 1 0 0 -16.39 25.23 -1 0 0 0.5 0.3 -2 0 0 36.35 1.76 -2 0 0 31.31 1.65 2 0 0 15.86 39.41 3 0 0 -27.95 53.91 -3 0 0 -0.76 0.58 -3 0 0 -0.45 0.55 -4 0 0 231.23 9.76 -4 0 0 241.93 9.68 -4 0 0 234.29 9.47 4 0 0 287.77 84.31 5 0 0 29.78 157.59 -6 0 0 37.39 2.15 -6 0 0 32.68 2.08 -6 0 0 32 2.51 -6 0 0 43.85 2.78 6 0 0 35.81 2.04 -6 0 0 36.11 2.02 6 0 0 83.63 121.03 -7 0 0 -0.09 0.67 7 0 0 0.1 0.69 -7 0 0 0.55 0.83 -7 0 0 0.02 0.73 7 0 0 -196.98 137.84 -7 0 0 -0.19 0.7 -8 0 0 2.86 0.63 -8 0 0 2.71 0.75 8 0 0 3.62 0.78 -8 0 0 2 0.66 -8 0 0 2.62 0.74 0 1 0 -0.05 0.19 0 -1 0 0.05 0.17 1 -1 0 9413.38 407.29 1 1 0 9950.68 386.63 -2 1 0 128.67 5.47 2 1 0 168.93 36.72 -2 -1 0 132.09 5.25 -2 -1 0 130.32 5.31 2 1 0 121.31 10.96 -2 1 0 134.33 5.39 2 -1 0 164.74 58 -3 1 0 373.02 14.77 3 -1 0 429.64 86.24 -3 1 0 351.5 14.48 3 1 0 370.11 24.43 -3 1 0 369.84 14.66 3 1 0 429.69 63.84 -3 -1 0 365.69 14.53 -3 -1 0 368.88 14.59 4 1 0 -42.59 17.14 4 -1 0 -31.34 92.25 -4 -1 0 1.17 0.49 -4 1 0 0.33 0.75 -4 -1 0 0.09 0.61 4 1 0 -72.68 62.3 -4 1 0 0.39 0.51 -4 1 0 1.15 0.7 -4 -1 0 0.36 0.6 -5 -1 0 89.31 4.27 -5 1 0 91.25 4.16 5 1 0 86.63 82.41 -5 -1 0 87.91 4.09 5 -1 0 237.84 126.21 -5 1 0 93 4.08 -5 1 0 92.84 4.47 -5 1 0 97.96 4.64 -5 -1 0 101.47 4.43 -5 -1 0 93.94 4.04 6 -1 0 5.93 145.71 -6 1 0 81.18 4.46 -6 1 0 78.59 3.73 -6 -1 0 80.35 4.09 -6 -1 0 80.87 4.16 -6 -1 0 76.9 3.79 -6 1 0 81.92 3.84 -6 -1 0 84.16 3.81 -6 1 0 80.22 3.82 -6 -1 0 82.76 3.73 6 1 0 85.89 4.73 -6 1 0 85.61 4.39 -6 1 0 86.94 3.98 6 1 0 78.75 3.75 6 1 0 -82.32 94.81 -7 1 0 10.66 1.26 7 -1 0 19.23 173.83 7 1 0 10.59 1.69 -7 -1 0 12.42 1.31 7 1 0 11.32 1.09 -7 1 0 10.68 1.24 -7 1 0 11.84 1.21 -7 1 0 11.3 1.25 -7 -1 0 9.7 1.17 -7 -1 0 12.04 1.23 -7 -1 0 11.4 1.27 -8 1 0 -0.26 0.68 -8 1 0 0.2 0.57 -8 -1 0 -0.6 0.59 -8 -1 0 -0.87 0.79 -8 1 0 0.04 0.59 -8 -1 0 0.17 0.57 -8 1 0 -0.3 0.66 8 1 0 0.03 0.64 -8 -1 0 -0.01 0.55 0 2 0 5469.26 216.24 -1 2 0 4877.32 195.04 1 2 0 4712.91 197.38 1 2 0 4929.45 197.74 2 2 0 312.81 32.1 -2 2 0 294.28 12.09 2 2 0 363.11 34.12 -2 2 0 294.05 12 -2 2 0 315.14 27 2 -2 0 243.64 89.31 3 -2 0 110.68 101.64 -3 2 0 98.16 4.14 -3 -2 0 88.26 3.86 -3 2 0 46.51 25.83 -3 2 0 88.52 4.23 3 2 0 76.29 39.02 -3 2 0 93.74 3.87 -4 -2 0 72.17 3.25 -4 2 0 73.26 3.3 -4 2 0 72.93 3.56 -4 2 0 70.55 3.35 4 -2 0 -117.24 113.32 4 2 0 76.25 49.79 -4 2 0 76.41 3.73 -4 2 0 74.46 3.23 -4 -2 0 68.56 3.27 -5 2 0 125.33 5.7 5 2 0 233.04 77.43 -5 2 0 118.49 5.18 5 -2 0 142.58 141.41 -5 2 0 120.49 5.28 -5 -2 0 121.99 5.33 -5 -2 0 123.59 5.1 -5 -2 0 121.4 5.31 -5 -2 0 115.12 5.16 -5 2 0 129.6 5.91 -5 2 0 122.26 5.38 5 2 0 104.26 56.15 -6 -2 0 66.96 3.05 -6 2 0 63.83 3.14 6 -2 0 271.26 194.66 -6 2 0 64.42 3.3 6 2 0 63.64 3.11 -6 2 0 64.04 3.87 -6 2 0 67.6 3.14 -6 -2 0 62.75 3.1 -6 -2 0 62.91 3.38 -6 2 0 60.63 3.14 6 2 0 63.23 4.06 -7 2 0 -0.01 0.8 -7 -2 0 0.87 0.67 -7 2 0 1.59 0.85 7 -2 0 -477.32 287.26 -7 2 0 0.46 0.69 -7 -2 0 1.12 0.75 -7 -2 0 0.57 0.87 -7 2 0 0.78 0.74 7 2 0 0.64 1.33 7 2 0 1.14 0.68 -8 2 0 83.9 3.97 -8 -2 0 84.97 3.92 -8 -2 0 87.23 3.93 -8 -2 0 94.31 3.9 -8 2 0 88.05 3.95 -8 2 0 96.82 3.88 -8 2 0 90.38 4 8 2 0 92.2 3.9 0 -3 0 -0.42 0.43 0 3 0 -5.31 5.03 0 3 0 0.17 0.5 1 3 0 3700.65 163.53 -1 3 0 3636.62 143.35 -1 3 0 3634.91 143.27 1 3 0 3713.75 145.64 -1 3 0 3724.31 151.94 2 -3 0 225.05 111.74 -2 3 0 122.32 5.19 -2 3 0 113.68 18.34 3 -3 0 684.36 152.25 -3 3 0 648.21 25.66 -3 3 0 634.35 25.33 -3 3 0 643.28 25.51 -4 3 0 4.2 1.1 -4 3 0 6.13 0.88 4 -3 0 11.71 158.82 -4 3 0 5.41 0.76 5 3 0 91.14 4.12 -5 3 0 91.01 4.14 5 3 0 87.11 4.88 -5 3 0 87.54 4.67 -5 3 0 96.49 4.91 -5 3 0 93.53 4.27 -5 3 0 90.79 4.17 5 -3 0 -135.5 171.28 -5 3 0 94.12 4.09 -6 3 0 8.81 1.72 -6 -3 0 7.79 0.95 -6 3 0 8.29 1.16 6 -3 0 48.68 225.06 -6 -3 0 6.6 0.88 6 3 0 8.74 1.99 -6 3 0 7.04 1.06 -6 3 0 7.94 1.04 -6 3 0 9.73 1.8 -6 3 0 7.11 1.03 6 3 0 6.88 0.97 7 3 0 4.88 1.45 -7 3 0 7.92 0.94 -7 -3 0 5.54 0.85 -7 -3 0 7.48 0.92 -7 3 0 4.71 0.92 -7 3 0 7 1.03 -7 3 0 5.54 1.03 7 3 0 7.09 0.94 0 4 0 353.31 13.85 0 4 0 311.06 110.13 0 4 0 337.92 21.99 -1 4 0 93.03 4.04 -1 4 0 61.23 11.62 1 4 0 96.37 9.42 1 4 0 105.26 47.24 -1 4 0 91.48 3.92 1 -4 0 85.96 3.91 2 -4 0 2184.87 251.34 2 -4 0 2523.47 99.42 -2 4 0 2598.46 99.75 -2 4 0 2501.35 99.6 -2 4 0 2656.68 116.25 -3 4 0 149.08 32.75 3 -4 0 205.3 197.45 -3 4 0 206.8 8.36 3 -4 0 201.33 8.03 -3 4 0 184.1 8.44 -4 4 0 180.73 8.29 -4 4 0 192.49 8.47 4 -4 0 777.76 217.85 -4 4 0 105.02 61.01 -4 4 0 188.98 7.86 -4 4 0 196.47 7.82 -4 4 0 189.91 7.96 5 -4 0 394.49 240.33 -5 4 0 61.38 3.1 -5 4 0 55.32 2.91 -5 4 0 56.23 3.68 -5 4 0 66.15 2.97 5 4 0 60.97 3.75 5 -4 0 49.94 2.87 5 4 0 60.78 2.93 -5 4 0 57.36 3.84 6 4 0 4.35 3.05 -6 4 0 0.65 0.83 -6 4 0 0.09 0.93 -6 4 0 1.23 0.88 6 4 0 2.97 1.41 6 -4 0 3.02 293.65 -6 4 0 0.56 0.74 6 4 0 1.15 0.74 -6 -4 0 0.51 0.62 -6 4 0 -0.26 0.73 -7 -4 0 1.11 0.61 7 4 0 -0.06 1.1 -7 4 0 1.31 0.71 7 4 0 1.29 0.68 -7 4 0 1 0.84 -7 4 0 1.69 0.69 -7 4 0 2.28 0.92 0 5 0 -0.53 0.63 0 5 0 -44.61 132.98 0 -5 0 -0.48 0.41 1 -5 0 13.03 1.04 1 5 0 -7.53 60.09 1 5 0 8.96 7.59 -1 5 0 8.93 1.18 -2 5 0 230.45 10.03 -2 5 0 246.02 31.02 -2 5 0 242.64 10.11 2 -5 0 240.97 9.65 -3 5 0 64.93 34.79 3 -5 0 196.54 263.92 -4 5 0 27.7 57.06 4 -5 0 402.37 310.88 -5 5 0 119.38 5.16 -5 5 0 118.79 5.16 -5 5 0 122.39 5.38 5 -5 0 114.39 5.2 5 5 0 118.49 6.17 5 -5 0 -91.76 368.87 -5 5 0 119.63 5.25 -5 5 0 124.15 6.22 5 5 0 122.79 5.21 5 5 0 103 7.46 6 -5 0 -471.42 467.49 -7 5 0 7.08 0.99 -7 -5 0 6.41 1.37 7 5 0 6.19 0.82 -7 5 0 6.55 0.98 7 5 0 4.29 1.34 -7 5 0 7.36 0.83 0 -6 0 98.8 4.26 0 6 0 124.26 16.49 -1 6 0 901.72 52.26 -1 6 0 896.14 36.03 1 -6 0 917.47 35.97 1 -6 0 912.67 35.99 1 6 0 950.75 41.56 -2 6 0 28.89 1.8 -2 6 0 10.15 19.6 2 -6 0 24.97 1.7 2 -6 0 21.75 1.69 -2 6 0 29.26 2.29 3 -6 0 44.18 2.39 3 6 0 41.93 3.18 -3 6 0 40.99 2.42 -3 6 0 41.54 3.06 3 -6 0 42.06 2.33 -3 6 0 45.75 2.57 3 -6 0 42.57 2.38 3 6 0 42.27 3.38 -3 6 0 29.99 31.99 4 6 0 46.87 3.42 4 6 0 47.16 2.54 -4 6 0 52.41 2.65 4 6 0 47.42 3.6 -4 6 0 -38.91 58.65 -4 6 0 50.14 2.79 4 -6 0 49.43 2.9 -4 6 0 47.04 2.49 -4 6 0 53.68 3.69 4 -6 0 53.02 2.73 4 -6 0 47.68 2.59 5 6 0 205.03 9.65 5 6 0 209.88 8.59 -5 6 0 206.2 8.52 5 6 0 198.76 10.05 -5 6 0 205.32 8.59 -5 6 0 213.49 8.79 5 -6 0 207.24 8.62 0 -7 0 0.09 0.59 0 7 0 -1.34 0.73 0 -7 0 -0.77 0.65 1 -7 0 236.97 9.57 -1 -7 0 230.6 9.43 -1 7 0 229.63 9.66 -1 -7 0 243.24 9.81 -1 7 0 244 32.35 1 -7 0 229.08 9.63 2 -7 0 99.92 4.98 -2 7 0 87.24 4.1 -2 7 0 92.76 4.31 2 -7 0 91.91 4.23 2 -7 0 93.44 4.27 2 7 0 96.17 5.33 -2 7 0 82.02 27.79 2 7 0 93.43 5.18 3 7 0 65.88 4.31 -3 7 0 63 3.32 -3 7 0 21.06 35.96 3 7 0 59.28 3.04 3 7 0 64.92 4.15 -3 7 0 67.56 3.15 3 -7 0 59.82 3.18 3 -7 0 63.8 3.25 3 -7 0 67.69 3.27 -4 7 0 80 3.82 4 7 0 75.27 3.56 -4 7 0 135.73 56.35 4 7 0 74.81 4.74 4 7 0 68.78 4.51 4 -7 0 74.85 3.74 4 -7 0 77.17 3.69 -4 7 0 77.87 3.61 -4 7 0 76.12 3.53 4 -7 0 78.83 3.64 5 -7 0 5.24 1 5 7 0 4.37 0.84 -5 7 0 5.69 1.1 -5 7 0 5.36 0.95 -5 7 0 3.4 0.82 5 7 0 3.21 1.4 0 -8 0 9.3 1.04 0 8 0 7.79 0.88 0 8 0 12.85 17.12 0 8 0 5.5 1.18 1 8 0 77.42 4.76 -1 8 0 73.92 3.72 -1 -8 0 75.75 3.44 -1 8 0 78.91 4.59 1 -8 0 79.12 3.63 -1 8 0 69.64 3.36 -1 -8 0 72.74 3.55 -1 8 0 69.46 25.32 1 8 0 80.18 4.67 1 -8 0 78.83 3.62 -1 8 0 78.85 4.79 1 -8 0 73.19 3.63 2 8 0 35.03 1.49 -2 8 0 29.49 31.45 -2 8 0 38.69 2.41 2 8 0 40.75 3.46 2 -8 0 37.31 2.3 2 -8 0 37.29 2.25 -2 8 0 36.92 2.07 2 8 0 36.32 3.22 2 -8 0 37.14 2.25 -2 8 0 30.41 2.91 3 8 0 5.81 1.78 -3 8 0 5.88 1.36 3 -8 0 5.72 1.07 3 -8 0 3.92 1.49 -3 8 0 6.19 0.98 3 -8 0 5.44 1.16 -3 8 0 25.34 46.92 4 8 0 22.32 2.65 4 8 0 22.54 1.57 4 -8 0 22.64 2 4 8 0 26.51 2.67 -4 8 0 22.11 1.88 4 -8 0 22.74 1.81 4 -8 0 21.63 1.73 -4 8 0 21.85 1.65 -4 8 0 33.35 75.48 1 9 0 123.9 6.51 -1 9 0 110 4.96 1 9 0 114.77 6.26 -1 -9 0 118.53 5.13 1 -9 0 115.27 5.21 -1 9 0 74.81 28.25 -1 9 0 123.54 5.63 -1 9 0 109.07 6.11 1 -9 0 122.1 5.63 -1 9 0 123.03 6.47 -1 9 0 126.72 4.65 1 -9 0 118.66 5.26 -2 9 0 -15.67 36.82 -3 9 0 35.85 57 4 9 0 4.7 1.1 -4 9 0 6.88 1.11 4 -9 0 5.39 0.95 4 9 0 5.67 1.49 -4 9 0 7.97 0.94 -1 11 0 71.3 3.88 -1 -11 0 75.28 3.42 1 -11 0 80.88 3.55 -1 -11 0 76.78 3.4 1 -11 0 74.57 3.46 -1 11 0 74.23 4.27 1 11 0 73.08 4.24 1 11 0 78.55 4.16 0 0 1 0.08 0.09 -1 0 -1 942.42 37.14 -1 0 -1 955.69 37.18 1 0 1 975.95 59.61 1 0 -1 956.24 61.82 2 0 -1 75.62 46.71 -2 0 1 70.48 3.01 2 0 1 48.21 39.83 -2 0 -1 71.25 2.99 -2 0 -1 69.75 3.07 -2 0 1 69.01 3.08 3 0 1 600.4 85.22 -3 0 -1 622.74 24.49 3 0 -1 756.29 94.06 -3 0 1 618.62 24.42 -3 0 1 622 24.5 -3 0 -1 608.98 24.41 -4 0 -1 38.28 1.9 -4 0 1 38.87 1.9 -4 0 1 39.09 2.27 4 0 -1 107.13 80.35 -4 0 -1 39.24 2.25 -4 0 1 39.73 2.17 4 0 1 57.89 71.81 -4 0 -1 38.19 2.13 -5 0 -1 1.15 0.58 -5 0 1 1.32 0.57 -5 0 -1 1.16 0.75 -5 0 1 0.54 0.86 -5 0 -1 1.85 0.9 -5 0 1 0.92 0.76 5 0 1 184.06 133.23 5 0 -1 -36.04 130.18 -5 0 -1 1.37 0.57 -5 0 1 1.81 0.62 -6 0 -1 34.17 2.73 6 0 1 129.15 116.83 -6 0 -1 37.6 2.14 -6 0 -1 40.07 2.11 -6 0 1 34.71 2.55 -6 0 1 35.23 2.16 -6 0 -1 36 2.57 -6 0 -1 37.47 2.3 6 0 -1 35.72 2.08 6 0 -1 217.61 130.53 -6 0 1 38.5 2.09 -6 0 -1 36.78 2.16 -6 0 1 38.8 2.75 -6 0 1 37.61 2.17 6 0 1 36.63 2.1 7 0 -1 237.85 155.02 -7 0 -1 173.85 7.37 7 0 1 -93.09 111.64 -7 0 1 173.94 7.2 7 0 -1 169.24 7.17 -7 0 -1 175.03 7.25 -7 0 -1 171.1 7.19 -7 0 -1 165.82 7.29 -7 0 1 176.19 7.42 7 0 1 168.37 7.18 -7 0 1 173.47 7.33 -7 0 1 179.76 7.26 -8 0 1 11.39 1.13 -8 0 1 11.23 1.18 -8 0 -1 9.8 1.01 -8 0 -1 10.35 1.14 -8 0 -1 10.45 1.02 8 0 1 12.14 1.14 -8 0 -1 10.87 1.14 -8 0 1 10.58 1.02 -8 0 1 9.58 0.99 0 -1 1 65.02 2.67 0 -1 1 69.53 2.65 0 1 -1 65.15 2.66 0 1 1 63.53 2.63 0 -1 -1 65.72 2.62 0 1 1 62.78 5.55 1 1 -1 596.67 42.62 1 -1 1 525.8 62.44 -1 1 1 535.09 22.07 -1 1 1 587.94 21.97 1 -1 -1 507.74 63.81 -1 -1 1 563.88 21.91 -1 1 -1 538.78 22.14 1 1 1 570.96 22.71 -1 1 -1 582.92 21.97 1 1 1 533.71 32.23 -2 1 1 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-1 22 36 2 0 -1 -22 34.34 2.2 0 1 -22 36.06 2.11 0 -1 -22 38.95 2.15 0 1 -22 33.43 2.07 0 -1 -22 36 2.3 0 1 -22 39.71 2.12 0 -1 22 40.08 47.29 0 1 22 36.34 2 0 1 22 -23.74 47.11 -1 -1 -22 6.48 0.94 -1 -1 -22 6.1 1.08 1 -1 22 -69.03 57.09 -1 1 22 7.08 0.89 1 1 -22 7.49 0.95 1 1 -22 7.01 0.94 -1 -1 -22 7.88 1.13 1 -1 22 7.02 0.89 -1 1 -22 6.36 0.94 1 -1 -22 6.34 1 1 -1 -22 6.28 0.95 -1 -1 22 5.33 0.85 1 -1 -22 8.45 1.25 -1 1 -22 5.51 1.11 1 1 22 7.05 0.84 -1 1 -22 5.64 0.98 1 1 22 4.62 39.68 2 -1 22 12.01 1.36 -2 -1 -22 10.54 1.26 2 1 -22 11.66 1.2 -2 -1 -22 10.25 1.36 2 1 -22 11.5 1.28 -2 -1 -22 10.04 1.22 -2 1 -22 11.03 1.24 2 -1 -22 9.56 1.09 -2 1 -22 12.22 1.43 -2 1 -22 10.14 1.17 -2 -1 22 11.26 1.18 3 1 -22 2.39 0.68 -3 1 22 1.34 0.7 -3 -1 -22 2.28 0.73 3 -1 22 2.29 0.67 -3 -1 -22 2.15 0.84 3 1 -22 1.93 0.64 -3 1 -22 0.18 0.83 3 1 22 2.32 0.6 -3 -1 22 1.76 0.68 -3 1 -22 1.44 0.7 3 -1 -22 2.06 0.72 -3 1 -22 1.61 0.78 4 1 -22 36.03 1.8 -4 -1 -22 36.25 1.94 -4 1 22 36.63 1.95 -4 -1 -22 37.87 2.2 -4 -1 -22 34.38 2.06 4 -1 -22 37.59 1.85 -4 1 -22 36.36 1.96 -4 1 -22 32.56 2 -4 -1 22 38.16 1.96 0 -2 -22 3.71 1.02 0 2 22 -10.14 47.83 0 -2 -22 3.19 0.82 0 -2 22 3.35 0.74 0 2 22 3.5 0.76 0 -2 -22 4.35 0.99 0 2 -22 3.42 0.76 0 2 -22 2.45 0.71 1 2 -22 7.96 0.92 -1 -2 -22 8.36 1.03 -1 2 22 6.94 0.9 1 -2 22 8.93 0.95 -1 -2 -22 9.33 1.22 -1 -2 -22 7.05 1.12 1 2 -22 8.23 0.96 1 -2 -22 5.8 1.01 -1 2 -22 7.07 0.95 1 -2 -22 8.18 1.17 1 2 22 8.08 0.88 -1 -2 22 9.28 0.96 1 -2 -22 9.17 1.07 -1 2 -22 7.86 0.95 -2 -2 -22 9.36 1.2 -2 -2 -22 8.38 1 2 -2 22 9.8 0.98 2 2 -22 9.87 1.06 -2 2 22 10.84 1.18 2 2 -22 8.29 0.95 -2 -2 -22 10.71 1.24 2 -2 -22 10.97 1.28 -2 2 -22 9.4 1.08 -2 -2 22 8.48 0.96 -2 2 -22 9.97 1.19 2 2 22 11.19 1.05 3 2 -22 1.98 0.64 -3 -2 -22 4.24 0.98 -3 -2 -22 2.62 0.86 -3 2 22 3.38 0.75 -3 -2 -22 3.39 0.78 3 -2 22 3.78 0.73 -3 2 -22 2.97 0.8 -3 -2 22 2.64 0.72 3 -2 -22 2.71 0.77 -3 2 -22 3.61 0.75 -3 2 -22 3.37 0.96 -4 2 22 57.85 2.74 -4 -2 -22 61.03 3.02 -4 -2 -22 66.4 3.1 4 -2 22 65.77 2.97 -4 -2 -22 62.68 2.87 -4 2 22 64.89 2.91 4 2 -22 62.07 2.82 -4 -2 22 55.47 3.16 4 -2 -22 67.58 2.88 -4 2 -22 67.09 3.29 0 -3 -22 1.43 0.88 0 3 -22 1.84 0.71 0 -3 -22 2.81 0.93 0 3 -22 1.23 0.68 0 -3 22 1.24 0.69 0 -3 -22 2.02 1.21 -1 -3 -22 1.28 0.73 1 -3 22 1.76 0.72 -1 3 22 1.21 0.76 -1 -3 -22 1.23 0.89 1 3 -22 0.94 0.61 -1 -3 -22 1.13 0.83 1 3 -22 1.47 0.59 1 -3 -22 1.37 0.87 -1 3 -22 -0.14 0.7 1 -3 -22 0.55 0.77 -1 3 -22 2.03 0.69 1 -3 -22 1.86 0.78 -1 -3 22 1.89 0.67 1 3 22 1.55 0.64 2 3 -22 98.49 4.32 2 -3 22 103.19 4.32 -2 -3 -22 107.24 4.57 2 3 -22 96.86 4.56 -2 3 22 103.71 4.36 -2 -3 -22 98.62 4.96 -2 -3 -22 93.41 4.4 -2 -3 22 95.89 4.33 -2 3 -22 100.56 4.38 2 3 22 104.71 4.14 2 -3 -22 99.42 4.47 -2 3 -22 103.69 4.43 2 -3 -22 93.54 4.39 -3 -3 -22 10.93 1.36 -3 3 22 10.71 1.19 3 -3 22 12.16 1.12 -3 -3 -22 10.78 1.22 -3 -3 -22 13.05 1.26 3 3 -22 10.21 1.03 -3 3 -22 10.21 1.14 3 -3 -22 10.11 1.18 -3 -3 22 11.19 1.02 0 -4 22 0.34 0.62 0 4 22 0.27 0.84 0 -4 -22 0.5 0.71 0 -4 -22 -0.11 0.83 0 4 -22 0.05 0.51 0 4 -22 0.08 0.59 0 4 22 -0.05 0.61 -1 -4 -22 40.55 2.38 -1 -4 -22 38.27 2.19 1 4 -22 38.22 2.03 -1 4 22 39.75 2.08 1 -4 22 40.02 2.07 -1 -4 -22 42.78 2.42 1 4 -22 38.68 2.04 1 -4 -22 39.47 2.25 -1 4 -22 40.57 2.06 1 4 22 41.47 1.93 1 -4 -22 37.78 2.27 1 -4 -22 37.75 2.32 -1 -4 22 39.53 2.07 -1 4 -22 43.09 2.12 -2 -4 -22 2.57 0.84 2 4 -22 2.28 0.63 2 -4 22 4.24 0.76 -2 4 22 3.26 0.71 -2 -4 -22 2.9 0.95 -2 -4 -22 3.12 0.78 2 -4 -22 3.34 0.78 2 -4 -22 3.01 0.8 -2 4 -22 2.75 0.78 -2 -4 22 3.82 0.7 -2 4 -22 2.79 0.66 -3 -4 -22 0.84 0.67 -3 4 22 0.6 0.62 3 4 -22 0.69 0.49 -3 -4 -22 0.98 0.74 -3 -4 -22 -0.09 0.77 -3 4 -22 0.47 0.7 -3 4 -22 0.8 0.58 3 -4 -22 0.46 0.62 0 -5 -22 4.36 0.94 0 5 -22 6.52 0.76 0 5 22 6.81 0.68 0 -5 -22 7.21 1.06 0 -5 22 7.02 0.82 0 5 22 5.12 0.98 0 -5 -22 7.46 0.95 -1 -5 -22 35.48 2.05 -1 -5 -22 31.74 2 -1 -5 -22 28.01 2.4 1 -5 22 29.97 1.68 -1 5 22 31.12 1.68 -1 5 22 32.08 2.66 1 5 -22 29.38 1.66 -1 -5 22 29.24 1.69 -1 5 -22 31.87 1.75 -1 5 -22 30.66 1.7 1 -5 -22 31.48 1.96 1 -5 -22 29.91 2.04 1 -5 -22 30.3 1.87 -2 -5 -22 8.83 1.09 -2 5 22 8.46 0.84 2 5 -22 9.12 0.92 -2 -5 -22 9.46 1.08 -2 -5 -22 8.28 0.95 -2 5 -22 8.22 0.9 -2 5 -22 9.28 0.9 2 -5 -22 9.17 1.13 0 0 -23 0.08 0.8 0 0 -23 -0.03 0.65 0 0 23 0.63 0.85 0 0 -23 0.05 0.86 1 0 -23 8.59 1.01 -1 0 -23 7.12 1.05 1 0 23 6.75 0.89 -1 0 -23 8.17 1.12 1 0 -23 5.64 0.97 -1 0 -23 7.03 0.92 -1 0 23 6.5 0.87 -2 0 23 16.21 1.28 2 0 -23 15.17 1.34 2 0 -23 15.53 1.3 2 0 23 16.21 1.24 -2 0 -23 14.29 1.47 -2 0 -23 16.37 1.55 -2 0 -23 15.93 1.36 3 0 -23 14.11 1.31 -3 0 -23 11.25 1.23 -3 0 -23 12.49 1.38 -3 0 -23 13.78 1.27 3 0 23 13.12 1.05 -3 0 23 12.41 1.22 0 1 -23 12.92 1.4 0 -1 -23 12.61 1.34 0 1 -23 14.75 1.73 0 -1 -23 15.2 2.09 0 -1 23 14.73 1.51 0 -1 -23 12.55 1.45 1 1 -23 36.67 2.02 -1 1 23 37.35 1.96 1 -1 23 38.5 1.92 -1 -1 -23 34.22 2.06 -1 -1 -23 36.79 2.26 1 1 -23 36.64 2 -1 -1 -23 30.85 2.14 1 -1 -23 37.21 2.07 1 -1 -23 36.43 2.16 1 -1 -23 31.18 1.99 -1 1 -23 32.3 2.01 -1 -1 23 34.58 1.93 1 1 23 35.79 1.89 -1 1 -23 37.18 2.03 -2 1 23 0.24 0.62 2 1 -23 1.32 0.61 2 -1 23 1.1 0.62 -2 -1 -23 1.24 0.78 2 1 -23 1.03 0.66 -2 -1 -23 0.87 0.67 -2 1 -23 1.71 0.85 -2 1 -23 1.35 0.74 -2 1 -23 0.97 0.67 2 -1 -23 1.18 0.69 2 1 23 1.59 0.62 -2 -1 23 1.65 0.65 3 1 -23 13.78 1.2 -3 -1 -23 14.16 1.28 -3 1 23 15.22 1.26 -3 -1 -23 13.39 1.32 -3 -1 -23 14.84 1.44 3 -1 23 14.03 1.08 3 1 -23 13.99 1.04 -3 1 -23 16.66 1.38 3 -1 -23 15.14 1.25 -3 1 -23 15.66 1.29 -3 -1 23 17.05 1.77 -3 1 -23 13.06 1.36 0 2 -23 30.37 1.87 0 -2 -23 30.95 2.07 0 2 23 33.4 1.82 0 -2 -23 30.59 1.9 0 -2 -23 31.61 2.08 0 2 -23 31.15 1.85 0 -2 23 32.08 1.8 1 2 -23 20.28 1.37 -1 2 23 19.05 1.42 -1 -2 -23 20.61 1.71 -1 -2 -23 17.02 1.7 1 -2 23 19.65 1.37 -1 -2 -23 20.05 1.49 1 2 -23 19.12 1.44 1 -2 -23 20.31 1.53 1 -2 -23 16.19 1.72 1 -2 -23 17.03 1.51 -1 -2 23 19.42 1.39 1 2 23 18.85 1.34 -1 2 -23 19.53 1.52 -1 2 -23 19.16 1.43 -2 -2 -23 5.78 0.99 2 2 -23 5.85 0.74 -2 2 23 6.85 0.85 2 2 -23 6.08 0.83 2 -2 23 5.95 0.77 -2 -2 -23 5.51 0.89 -2 -2 -23 4.16 1.01 -2 2 -23 4.91 0.84 2 -2 -23 6.6 0.91 2 2 23 6.37 0.72 -2 -2 23 5.58 0.81 -2 2 -23 6.09 0.87 3 2 -23 55 2.61 -3 -2 -23 54.32 2.71 -3 -2 -23 56.6 2.85 3 -2 23 57.4 2.52 -3 2 23 57.36 2.64 -3 -2 -23 52.45 2.78 -3 2 -23 56.74 2.66 3 -2 -23 56.1 2.66 -3 -2 23 54.36 2.6 0 3 -23 0.12 0.55 0 3 23 -0.03 0.61 0 -3 -23 0.17 0.66 0 3 -23 0.15 0.61 0 -3 -23 1.54 1.14 0 -3 23 1.47 0.62 0 -3 -23 -0.84 0.73 1 3 -23 4.63 0.77 1 3 -23 4.35 0.68 -1 -3 -23 4.18 1.1 1 -3 23 4.23 0.74 -1 -3 -23 4.6 0.95 -1 -3 -23 4.74 0.83 -1 3 23 5.13 0.78 -1 -3 23 5.03 0.76 1 -3 -23 3.69 0.82 -1 3 -23 4.7 0.74 1 -3 -23 4.47 0.93 1 3 23 5.14 0.7 -1 3 -23 4.83 0.82 1 -3 -23 4.36 0.86 -2 -3 -23 34.91 2.03 -2 3 23 36.49 1.94 -2 -3 -23 35.19 2.14 2 -3 23 36.85 1.88 -2 -3 -23 38.75 2.24 2 3 -23 35.84 1.93 -2 3 -23 38.44 2.02 2 -3 -23 34.34 2.02 -2 3 -23 37.34 1.98 -3 -3 -23 8.3 1.03 3 -3 23 8.29 0.95 -3 -3 -23 9.35 1.08 3 3 -23 6.69 0.99 -3 -3 -23 8.81 1.03 3 -3 -23 8.13 1.03 -3 3 -23 9.13 1.08 0 -4 -23 23.58 1.76 0 -4 -23 24.35 1.62 0 4 23 23.83 1.42 0 4 -23 22.32 1.39 0 -4 -23 21.22 1.66 0 4 -23 24.1 1.47 0 -4 23 22.94 1.43 -1 -4 -23 4.69 0.84 1 4 -23 5.37 0.74 -1 -4 -23 4.31 0.94 1 -4 23 4.98 0.72 -1 4 23 5.07 0.73 -1 -4 -23 4.13 0.94 -1 4 -23 4.34 0.74 1 -4 -23 3.87 0.84 1 4 23 5.45 0.6 1 -4 -23 4.22 0.84 -1 -4 23 3.99 0.9 -1 4 -23 4.4 0.68 2 -4 23 35.6 1.8 -2 -4 -23 36.93 2.13 -2 4 23 36.54 1.83 -2 -4 -23 32.7 1.89 2 4 -23 35.96 1.82 -2 -4 -23 33.66 2.04 -2 -4 23 33.7 1.82 2 -4 -23 33.58 1.94 -2 4 -23 35.54 1.87 -2 4 -23 33.54 2 0 -5 -23 84.48 3.75 0 -5 -23 79.36 3.81 0 -5 -23 89.01 3.93 0 -5 23 84.05 3.6 0 0 24 1.69 0.63 0 0 -24 0.58 0.63 0 0 -24 0.94 1.23 -1 0 24 9.81 1.07 -1 0 -24 7.89 1 -1 0 -24 6.28 1.1 1 0 24 8.05 0.85 1 0 -24 6.96 0.93 -1 0 -24 7.91 0.95 1 0 -24 9.95 1.13 -2 0 -24 7.17 0.97 -2 0 24 7.77 0.86 -2 0 -24 8.32 1.1 2 0 24 8.85 0.95 2 0 -24 6.88 0.88 2 0 -24 9.02 1.05 -2 0 -24 7.24 0.88 0 1 -24 0.66 0.63 0 -1 24 0.61 0.6 0 1 24 0.86 0.61 0 1 -24 -0.48 0.69 0 -1 -24 0.72 0.66 0 -1 -24 0.28 0.63 0 -1 -24 2.21 0.99 -1 -1 -24 19.05 1.71 -1 1 24 20.65 1.39 -1 -1 -24 21.09 1.49 1 1 -24 19.66 1.48 1 1 -24 19.94 1.42 1 -1 24 21.17 1.38 -1 -1 -24 18.63 1.57 1 1 24 20.92 1.35 1 -1 -24 20.9 1.5 1 -1 -24 16.34 1.72 -1 -1 24 22.3 1.41 -1 1 -24 20.77 1.47 2 1 -24 42.75 2.05 -2 1 24 39.53 2.06 2 1 -24 38.21 2.06 -2 -1 -24 39.36 2.31 2 -1 24 40.52 1.96 -2 -1 -24 35.16 2.2 -2 -1 -24 39.05 2.14 2 1 24 41.6 1.95 2 -1 -24 41.43 2.12 -2 1 -24 39.9 2.1 -2 -1 24 39.49 2.04 0 -2 24 1.05 0.61 0 2 -24 0.6 0.71 0 -2 -24 1.24 0.86 0 -2 -24 1.28 0.73 0 2 -24 1.69 0.63 0 2 24 0.91 0.63 0 -2 -24 1.04 0.68 1 2 -24 32.29 1.8 -1 2 24 31.84 1.75 -1 -2 -24 32 1.87 1 2 -24 30.23 1.71 1 -2 24 31.56 1.72 -1 -2 -24 30.3 1.97 -1 -2 -24 32.28 2.04 1 -2 -24 32.6 1.88 -1 -2 24 33.01 1.75 1 2 24 31.84 1.69 -1 2 -24 31.9 1.88 1 -2 -24 26.44 1.81 -1 2 -24 32.11 1.8 -2 2 24 52.51 2.54 2 2 -24 51.43 2.43 2 2 -24 52.37 2.56 -2 -2 -24 52.33 2.73 2 -2 24 54.41 2.47 -2 -2 -24 53.12 2.79 -2 -2 -24 54.9 2.65 -2 2 -24 56.06 2.6 -2 -2 24 58.9 2.9 2 -2 -24 55.42 2.63 0 -3 -24 0.63 0.66 0 -3 24 -0.35 0.54 0 3 24 0.91 0.57 0 3 -24 0.42 0.52 0 -3 -24 -0.53 0.68 0 -3 -24 1.37 0.84 0 3 -24 0.99 0.65 1 3 -24 33.55 1.77 -1 3 24 36.64 1.87 1 3 -24 36.72 1.91 -1 -3 -24 36.7 2.12 -1 -3 -24 36.17 2.16 1 -3 24 36.44 1.84 -1 -3 -24 36.42 2 1 3 24 33.98 1.93 -1 3 -24 37.41 1.9 -1 -3 24 36.4 2.35 1 -3 -24 34.99 2 1 -3 -24 33.81 2.08 -1 3 -24 37.08 1.92 2 -3 24 1.86 0.64 -2 -3 -24 1.18 0.64 -2 3 24 2.1 0.62 -2 -3 -24 0.97 0.74 -2 -3 -24 2.32 0.85 2 -3 -24 1.57 0.66 -2 3 -24 2.16 0.86 -2 3 -24 2 0.75 -2 -3 24 2.73 0.61 0 -4 24 -0.12 0.5 0 4 -24 -0.03 0.56 0 -4 -24 -1.04 0.62 0 4 24 0.1 0.5 0 -4 -24 0.67 1 0 4 -24 -0.11 0.41 0 0 25 -0.18 0.54 0 0 -25 -0.1 0.55 -1 0 -25 2.26 0.66 1 0 -25 2.12 0.73 1 0 -25 2.63 0.66 -1 0 25 3.28 0.66 1 0 25 2.51 0.59 -1 0 -25 0.91 0.69 -2 0 -25 4.63 1.06 -2 0 -25 3.8 0.75 -2 0 25 5.05 0.76 2 0 25 5.06 1 2 0 -25 4.64 0.69 0 1 -25 0.08 0.7 0 -1 -25 0.94 0.63 0 -1 25 1.69 0.6 0 -1 -25 0.67 0.62 0 1 25 1.74 0.59 0 1 -25 1.08 0.58 1 1 -25 31.4 1.79 1 1 -25 32.7 1.74 -1 -1 -25 29.75 1.87 -1 -1 -25 28.72 2.33 1 -1 25 31.06 1.67 -1 1 25 30.71 1.71 -1 -1 -25 32.42 1.83 -1 1 -25 31.98 1.78 1 -1 -25 32.28 1.81 1 1 25 32.38 1.67 -1 -1 25 32.56 1.72 0 2 -25 20 1.32 0 -2 25 20.65 1.31 0 -2 -25 17.58 2.07 0 -2 -25 21.08 1.46 0 2 -25 19.61 1.4 0 2 25 20.89 1.3 1 2 -25 6.19 0.7 -1 2 25 5.97 0.75 -1 -2 -25 5.36 0.83 -1 -2 -25 6.21 0.91 1 -2 25 5.47 0.72 -1 -2 -25 6.14 1 1 2 -25 5.27 0.77 1 -2 -25 5.69 0.81 -1 -2 25 5.62 0.8 -1 2 -25 5.89 0.77 -1 2 -25 6.9 0.88 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 C7 N1 C6 122.30(15) . . ? C18 N1 C6 109.50(15) . . ? C18 N1 C7 126.94(15) . . ? H1b C1 H1a 109.5 . . ? H1c C1 H1a 109.5 . . ? H1c C1 H1b 109.5 . . ? C2 C1 H1a 109.5 . . ? C2 C1 H1b 109.5 . . ? C2 C1 H1c 109.5 . . ? C3 C2 C1 109.43(15) . . ? C12 C2 C1 107.82(17) . . ? C12 C2 C3 107.28(15) . . ? C15 C2 C1 107.58(16) . . ? C15 C2 C3 114.12(16) . . ? C15 C2 C12 110.44(15) . . ? H3 C3 C2 104.26(10) . . ? C4 C3 C2 116.57(15) . . ? C4 C3 H3 104.26(9) . . ? C10 C3 C2 114.97(15) . . ? C10 C3 H3 104.26(9) . . ? C10 C3 C4 110.85(14) . . ? C5 C4 C3 103.61(14) . . ? C14 C4 C3 108.36(15) . . ? C14 C4 C5 108.35(15) . . ? C16 C4 C3 115.12(15) . . ? C16 C4 C5 112.40(15) . . ? C16 C4 C14 108.70(15) . . ? H5 C5 C4 104.22(10) . . ? C6 C5 C4 116.69(14) . . ? C6 C5 H5 104.22(9) . . ? C17 C5 C4 122.56(15) . . ? C17 C5 H5 104.22(11) . . ? C17 C5 C6 102.95(15) . . ? C5 C6 N1 98.36(14) . . ? C9 C6 N1 105.60(14) . . ? C9 C6 C5 117.51(16) . . ? C11 C6 N1 115.95(15) . . ? C11 C6 C5 108.03(14) . . ? C11 C6 C9 111.10(15) . . ? N1 C7 O2 120.56(16) . . ? C8 C7 O2 120.38(19) . . ? C8 C7 N1 119.05(19) . . ? H8a C8 C7 109.5 . . ? H8b C8 C7 109.5 . . ? H8b C8 H8a 109.5 . . ? H8c C8 C7 109.5 . . ? H8c C8 H8a 109.5 . . ? H8c C8 H8b 109.5 . . ? H9a C9 C6 109.5 . . ? H9b C9 C6 109.5 . . ? H9b C9 H9a 109.5 . . ? H9c C9 C6 109.5 . . ? H9c C9 H9a 109.5 . . ? H9c C9 H9b 109.5 . . ? H10a C10 C3 108.94(9) . . ? H10b C10 C3 108.94(9) . . ? H10b C10 H10a 107.8 . . ? C11 C10 C3 113.20(15) . . ? C11 C10 H10a 108.94(10) . . ? C11 C10 H10b 108.94(9) . . ? C10 C11 C6 110.19(14) . . ? H11a C11 C6 109.62(10) . . ? H11a C11 C10 109.62(10) . . ? H11b C11 C6 109.62(9) . . ? H11b C11 C10 109.62(10) . . ? H11b C11 H11a 108.1 . . ? H12a C12 C2 108.55(11) . . ? H12b C12 C2 108.55(10) . . ? H12b C12 H12a 107.5 . . ? C13 C12 C2 114.87(17) . . ? C13 C12 H12a 108.55(12) . . ? C13 C12 H12b 108.55(11) . . ? H13a C13 C12 109.34(11) . . ? H13b C13 C12 109.34(12) . . ? H13b C13 H13a 108.0 . . ? C14 C13 C12 111.43(17) . . ? C14 C13 H13a 109.34(12) . . ? C14 C13 H13b 109.34(12) . . ? C13 C14 C4 112.57(17) . . ? H14a C14 C4 109.08(10) . . ? H14a C14 C13 109.08(11) . . ? H14b C14 C4 109.08(10) . . ? H14b C14 C13 109.08(12) . . ? H14b C14 H14a 107.8 . . ? H15a C15 C2 109.5 . . ? H15b C15 C2 109.5 . . ? H15b C15 H15a 109.5 . . ? H15c C15 C2 109.5 . . ? H15c C15 H15a 109.5 . . ? H15c C15 H15b 109.5 . . ? H16a C16 C4 109.5 . . ? H16b C16 C4 109.5 . . ? H16b C16 H16a 109.5 . . ? H16c C16 C4 109.5 . . ? H16c C16 H16a 109.5 . . ? H16c C16 H16b 109.5 . . ? H17a C17 C5 111.36(10) . . ? H17b C17 C5 111.36(11) . . ? H17b C17 H17a 109.2 . . ? C18 C17 C5 102.04(16) . . ? C18 C17 H17a 111.36(11) . . ? C18 C17 H17b 111.36(11) . . ? N1 C18 O1 125.2(2) . . ? C17 C18 O1 126.45(19) . . ? C17 C18 N1 108.34(15) . . ? 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 C18 1.214(3) . ? O2 C7 1.216(3) . ? N1 C6 1.508(2) . ? N1 C7 1.389(3) . ? N1 C18 1.407(3) . ? C1 H1a 0.9800 . ? C1 H1b 0.9800 . ? C1 H1c 0.9800 . ? C1 C2 1.532(3) . ? C2 C3 1.556(2) . ? C2 C12 1.535(3) . ? C2 C15 1.541(3) . ? C3 H3 1.0000 . ? C3 C4 1.562(2) . ? C3 C10 1.534(3) . ? C4 C5 1.544(3) . ? C4 C14 1.542(3) . ? C4 C16 1.545(3) . ? C5 H5 1.0000 . ? C5 C6 1.545(3) . ? C5 C17 1.523(2) . ? C6 C9 1.532(3) . ? C6 C11 1.528(2) . ? C7 C8 1.509(3) . ? C8 H8a 0.9800 . ? C8 H8b 0.9800 . ? C8 H8c 0.9800 . ? C9 H9a 0.9800 . ? C9 H9b 0.9800 . ? C9 H9c 0.9800 . ? C10 H10a 0.9900 . ? C10 H10b 0.9900 . ? C10 C11 1.542(2) . ? C11 H11a 0.9900 . ? C11 H11b 0.9900 . ? C12 H12a 0.9900 . ? C12 H12b 0.9900 . ? C12 C13 1.524(3) . ? C13 H13a 0.9900 . ? C13 H13b 0.9900 . ? C13 C14 1.531(3) . ? C14 H14a 0.9900 . ? C14 H14b 0.9900 . ? C15 H15a 0.9800 . ? C15 H15b 0.9800 . ? C15 H15c 0.9800 . ? C16 H16a 0.9800 . ? C16 H16b 0.9800 . ? C16 H16c 0.9800 . ? C17 H17a 0.9900 . ? C17 H17b 0.9900 . ? C17 C18 1.508(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C18 N1 C6 169.2(2) . . . . ? O1 C18 N1 C7 1.9(3) . . . . ? O1 C18 C17 C5 163.1(2) . . . . ? O2 C7 N1 C6 0.5(2) . . . . ? O2 C7 N1 C18 166.33(17) . . . . ? N1 C6 C5 C4 -179.52(12) . . . . ? N1 C6 C5 C17 -42.33(15) . . . . ? N1 C6 C11 C10 -161.50(15) . . . . ? N1 C18 C17 C5 -16.87(17) . . . . ? C1 C2 C3 C4 168.86(15) . . . . ? C1 C2 C3 C10 -58.93(18) . . . . ? C1 C2 C12 C13 -169.83(15) . . . . ? C2 C3 C4 C5 -168.51(17) . . . . ? C2 C3 C4 C14 -53.57(18) . . . . ? C2 C3 C4 C16 68.36(18) . . . . ? C2 C3 C10 C11 165.29(15) . . . . ? C2 C12 C13 C14 55.87(18) . . . . ? C3 C4 C5 C6 -60.50(15) . . . . ? C3 C4 C5 C17 171.29(13) . . . . ? C3 C4 C14 C13 53.07(16) . . . . ? C3 C10 C11 C6 56.05(16) . . . . ? C4 C5 C6 C9 -67.01(17) . . . . ? C4 C5 C6 C11 59.61(17) . . . . ? C4 C5 C17 C18 171.08(19) . . . . ? C4 C14 C13 C12 -55.56(18) . . . . ? C5 C6 C11 C10 -52.32(15) . . . . ?