#------------------------------------------------------------------------------ #$Date: 2026-06-05 05:24:10 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306235 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064433.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_7064433 loop_ _publ_author_name 'Arunkumar, S.' 'Kumar, George Rajendra' _publ_section_title ; Regioisomers of carbazole- and triphenylamine-based D--A--D ternaries: synthesis, optical properties and colorimetric vapochromic anti-counterfeiting application ; _journal_issue 18 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7706 _journal_page_last 7714 _journal_paper_doi 10.1039/D6NJ00809G _journal_volume 50 _journal_year 2026 _chemical_formula_moiety '2(C34 H26 N2 O)' _chemical_formula_sum 'C68 H52 N4 O2' _chemical_formula_weight 957.196 _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 _atom_sites_solution_primary iterative _audit_creation_date 2026-02-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2026-02-15 deposited with the CCDC. 2026-04-06 downloaded from the CCDC. ; _cell_angle_alpha 90.14 _cell_angle_beta 96.18 _cell_angle_gamma 106.653 _cell_formula_units_Z 1 _cell_length_a 8.6028 _cell_length_b 9.6724 _cell_length_c 15.9684 _cell_measurement_reflns_used 9821 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.32 _cell_measurement_theta_min 2.51 _cell_volume 1264.825 _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.9974 _diffrn_measured_fraction_theta_max 0.9968 _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 0.0000 _diffrn_reflns_av_unetI/netI 0.0277 _diffrn_reflns_Laue_measured_fraction_full 0.9974 _diffrn_reflns_Laue_measured_fraction_max 0.9968 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 6311 _diffrn_reflns_point_group_measured_fraction_full 0.9974 _diffrn_reflns_point_group_measured_fraction_max 0.9968 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 28.37 _diffrn_reflns_theta_min 2.20 _diffrn_source_current 20.0 _diffrn_source_power 1.0 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6966 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.9342. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.257 _exptl_crystal_description rectangle _exptl_crystal_F_000 504.204 _refine_diff_density_max 0.2525 _refine_diff_density_min -0.2141 _refine_diff_density_rms 0.0435 _refine_ls_d_res_high 0.7478 _refine_ls_d_res_low 9.2611 _refine_ls_goodness_of_fit_ref 1.5573 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 42 _refine_ls_number_parameters 351 _refine_ls_number_reflns 6311 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.5573 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0510 _refine_ls_shift/su_max 0.0009 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1838 _refine_ls_wR_factor_ref 0.1968 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 11 _reflns_limit_h_min -11 _reflns_limit_k_max 12 _reflns_limit_k_min -12 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 5166 _reflns_number_total 6311 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 0.71073 8.6028 9.6724 15.9684 90.14 96.18 106.653 ZERR 1 0 0 0 0 0 0 LATT 1 SFAC C H N O UNIT 68 52 4 2 L.S. 4 PLAN 20 CONF FMAP 2 MORE -1 ACTA BOND $H WGHT 0.1 FVAR 1.003401 REM REM REM C2 1 0.99779 0.53311 0.17734 11.00000 0.05514 0.04019 0.05191 = 0.00240 0.01793 0.01439 N3 3 0.05068 0.10798 0.60536 11.00000 0.04953 0.07464 0.06033 = -0.00258 0.02188 0.00774 C5 1 0.30422 0.09690 0.58357 11.00000 0.05286 0.05372 0.05112 = -0.00422 0.01504 0.00888 C9 1 0.79745 0.66014 0.19018 11.00000 0.05654 0.04272 0.05765 = 0.00541 0.01120 0.01804 AFIX 43 H9 2 0.75032 0.73155 0.17162 11.00000 -1.20000 AFIX 0 C10 1 0.92527 0.63909 0.15053 11.00000 0.06312 0.04117 0.05488 = 0.00984 0.01836 0.01615 AFIX 43 H10 2 0.96251 0.69609 0.10588 11.00000 -1.20000 AFIX 0 C12 1 0.81943 0.47704 0.28627 11.00000 0.06318 0.06247 0.04903 = 0.01381 0.01798 0.02799 AFIX 43 H12 2 0.78711 0.42422 0.33318 11.00000 -1.20000 AFIX 0 C15 1 0.73833 0.57670 0.25711 11.00000 0.04803 0.04492 0.04473 = -0.00182 0.00679 0.01391 C16 1 0.17052 0.04290 0.63057 11.00000 0.05631 0.05971 0.05388 = -0.00578 0.01716 0.00415 C18 1 0.27631 0.39674 0.43413 11.00000 0.04512 0.06365 0.04992 = -0.00557 0.00929 0.01762 C19 1 0.94551 0.45503 0.24751 11.00000 0.06669 0.05946 0.05686 = 0.01576 0.02087 0.03196 AFIX 43 H19 2 0.99664 0.38743 0.26821 11.00000 -1.20000 AFIX 0 C20 1 0.34682 0.29728 0.47264 11.00000 0.04334 0.06125 0.04830 = -0.00349 0.01332 0.01518 AFIX 43 H20 2 0.44948 0.29444 0.46095 11.00000 -1.20000 AFIX 0 C23 1 0.10538 0.20573 0.54487 11.00000 0.04379 0.06633 0.05298 = -0.01097 0.01301 0.00791 C26 1 0.44183 0.04887 0.60003 11.00000 0.06108 0.06548 0.06607 = 0.00667 0.01855 0.01824 AFIX 43 H26 2 0.53119 0.08361 0.57006 11.00000 -1.20000 AFIX 0 C27 1 0.26310 0.20191 0.52879 11.00000 0.04526 0.05804 0.04621 = -0.00821 0.01229 0.01177 C30 1 0.03107 0.30117 0.50467 11.00000 0.04315 0.08850 0.06544 = -0.00484 0.01563 0.02030 AFIX 43 H30 2 -0.07400 0.30083 0.51378 11.00000 -1.20000 AFIX 0 C34 1 0.11815 0.39634 0.45084 11.00000 0.04879 0.08009 0.06250 = -0.00163 0.00943 0.02625 AFIX 43 H34 2 0.07125 0.46273 0.42453 11.00000 -1.20000 AFIX 0 O6 4 0.30999 0.61319 0.36055 11.00000 0.06263 0.07687 0.10523 = 0.01998 0.02311 0.03316 C4 1 0.59446 0.58962 0.29435 11.00000 0.04589 0.05011 0.05087 = -0.00300 0.00610 0.01368 C7 1 1.11974 0.35322 0.13006 11.00000 0.05878 0.03875 0.04739 = 0.00245 0.01855 0.01520 N2 3 1.12014 0.50070 0.13552 11.00000 0.06813 0.03865 0.07375 = 0.00592 0.03584 0.01660 C22 1 1.31357 0.74205 0.14486 11.00000 0.06175 0.04657 0.07390 = 0.00002 0.01412 0.01813 AFIX 43 H22 2 1.27618 0.76270 0.19458 11.00000 -1.20000 AFIX 0 C1 1 -0.10181 0.08672 0.64188 11.00000 0.05234 0.10693 0.08196 = -0.00206 0.03072 0.00554 AFIX 137 H1a 2 -0.14535 -0.01341 0.65363 11.00000 -1.50000 H1b 2 -0.08212 0.14387 0.69326 11.00000 -1.50000 H1c 2 -0.17864 0.11566 0.60287 11.00000 -1.50000 AFIX 0 C17 1 0.98189 0.10508 0.09410 11.00000 0.07882 0.04733 0.08962 = -0.00934 0.02267 0.00088 AFIX 43 H17 2 0.88768 0.03372 0.07316 11.00000 -1.20000 AFIX 0 C25 1 0.44405 -0.05060 0.66114 11.00000 0.07829 0.07366 0.08135 = 0.01606 0.01516 0.02328 AFIX 43 H25 2 0.53503 -0.08421 0.67186 11.00000 -1.20000 AFIX 0 C32 1 1.49572 0.81559 0.03805 11.00000 0.05943 0.06552 0.11950 = 0.03694 0.03147 0.02037 C31 1 0.17368 -0.05702 0.69262 11.00000 0.07257 0.06968 0.06648 = 0.00668 0.02152 0.00166 AFIX 43 H31 2 0.08540 -0.09246 0.72324 11.00000 -1.20000 AFIX 0 C11 1 1.25776 0.17131 0.15160 11.00000 0.08550 0.06824 0.07102 = 0.01333 0.01670 0.04239 AFIX 43 H11 2 1.35229 0.14603 0.16914 11.00000 -1.20000 AFIX 0 C21 1 0.97970 0.24801 0.09761 11.00000 0.05669 0.05342 0.06977 = 0.00088 0.01218 0.01420 AFIX 43 H21 2 0.88551 0.27266 0.07844 11.00000 -1.20000 AFIX 0 C37 1 0.31195 -0.10164 0.70716 11.00000 0.09202 0.06797 0.07386 = 0.01525 0.01557 0.00975 AFIX 43 H37 2 0.31730 -0.16764 0.74884 11.00000 -1.20000 AFIX 0 C3 1 0.50900 0.49435 0.34414 11.00000 0.05372 0.06023 0.05112 = 0.00085 0.01211 0.02084 C13 1 0.36142 0.50970 0.37792 11.00000 0.04685 0.06160 0.05484 = -0.00218 0.00725 0.01802 C8 1 1.25879 0.31473 0.15710 11.00000 0.06285 0.05557 0.05662 = 0.00031 0.00704 0.01824 C29 1 1.43174 0.68186 -0.00126 11.00000 0.07214 0.08078 0.07783 = 0.02657 0.03439 0.02997 AFIX 43 H29 2 1.47243 0.66060 -0.04981 11.00000 -1.20000 AFIX 0 C28 1 1.43737 0.84477 0.11124 11.00000 0.06257 0.04423 0.11830 = 0.00336 0.01222 0.01074 AFIX 43 H28 2 1.48170 0.93474 0.13852 11.00000 -1.20000 AFIX 0 C14 1 1.12008 0.06756 0.12088 11.00000 0.10067 0.04443 0.08638 = 0.00859 0.03306 0.02796 AFIX 43 H14 2 1.11981 -0.02856 0.11807 11.00000 -1.20000 AFIX 0 C24 1 1.30791 0.57891 0.03053 11.00000 0.06640 0.05892 0.05626 = 0.00557 0.02024 0.01766 AFIX 43 H24 2 1.26518 0.48901 0.00297 11.00000 -1.20000 AFIX 0 C6 1 1.24593 0.60797 0.10352 11.00000 0.05146 0.04215 0.05359 = 0.00860 0.01519 0.01592 H8 2 1.34711 0.38352 0.17554 11.00000 0.07813 H3 2 0.54765 0.40569 0.35825 11.00000 0.07630 H4 2 0.56613 0.68094 0.27916 11.00000 0.06691 H32 2 1.58133 0.88457 0.00561 11.00000 0.11286 HKLF 4 END Q1 1 -0.1 0.055556 0.703704 11 0.05 0.25 Q2 1 -0.2 0.027778 0.592593 11 0.05 0.25 Q3 1 1.6 0.916667 0.037037 11 0.05 0.23 Q4 1 0.3 0.444444 0.407407 11 0.05 0.19 Q5 1 0.233333 -0.111111 0.685185 11 0.05 0.18 Q6 1 0.2 0.194444 0.537037 11 0.05 0.18 Q7 1 -0.133333 0.194444 0.62963 11 0.05 0.18 Q8 1 0.466667 -0.055556 0.666667 11 0.05 0.18 Q9 1 1.5 0.833333 0.092593 11 0.05 0.18 Q10 1 0.233333 0.055556 0.611111 11 0.05 0.17 REM The information below was added by Olex2. REM REM R1 = 0.0510 for 5166 Fo > 4sig(Fo) and 0.0606 for all 6311 data REM 351 parameters refined using 0 restraints REM Highest difference peak 0.2525, deepest hole -0.2141 REM Mean Shift 0.0000, Max Shift 0.0009. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0606 REM R1_gt = 0.0510 REM wR_ref = 0.1968 REM GOOF = 1.5573 REM Shift_max = 0.0009 REM Shift_mean = 0.0000 REM Reflections_all = 6311 REM Reflections_gt = 5166 REM Parameters = 351 REM Hole = -0.2141 REM Peak = 0.2525 REM Flack = n/a ; _cod_data_source_file d6nj00809g2.cif _cod_data_source_block CT1_01_28112025_0m_a _cod_original_cell_volume 1264.825272 _cod_database_code 7064433 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C9(H9), C10(H10), C12(H12), C19(H19), C20(H20), C26(H26), C30(H30), C34(H34), C22(H22), C17(H17), C25(H25), C31(H31), C11(H11), C21(H21), C37(H37), C29(H29), C28(H28), C14(H14), C24(H24) 2.b Idealised Me refined as rotating group: C1(H1a,H1b,H1c) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _iucr_refine_fcf_details ; data_CT1_01_28112025_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.3 (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 8.6028 _cell_length_b 9.6724 _cell_length_c 15.9684 _cell_angle_alpha 90.14 _cell_angle_beta 96.18 _cell_angle_gamma 106.653 _cell_volume 1264.825272 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 -11 0 2 3.048 1.738 0.387 59.329 o -11 0 3 2.918 2.662 0.427 49.299 o -11 1 1 0.950 1.192 0.189 280.058 o -11 1 2 0.482 0.159 0.169 432.882 o -11 1 3 0.032 -0.219 0.238 227.836 o -11 1 4 0.728 0.934 0.238 204.984 o -11 1 5 12.584 11.223 0.516 7.448 o -11 1 6 8.488 9.555 0.457 13.066 o -11 2 1 5.143 5.443 0.268 37.332 o -11 2 2 8.636 10.340 0.387 12.984 o -11 2 3 10.752 12.485 0.437 8.780 o -11 2 4 1.491 2.354 0.288 112.970 o -11 2 5 3.717 4.986 0.397 39.326 o -11 2 6 5.133 6.963 0.427 25.278 o -11 2 7 2.674 3.109 0.407 52.779 o -11 3 1 3.031 2.692 0.477 41.441 o -11 3 2 3.069 2.712 0.447 45.145 o -11 3 3 0.445 0.248 0.377 89.978 o -11 3 4 0.495 0.348 0.775 21.501 o -11 3 5 11.991 11.551 0.427 8.167 o -11 3 6 0.769 0.904 0.189 306.499 o -11 3 7 0.019 0.010 0.169 454.090 o -11 3 8 5.078 6.992 0.447 24.591 o -11 4 1 0.467 0.606 0.775 21.478 o -11 4 2 2.570 2.185 0.477 45.126 o -11 4 3 2.990 2.255 0.447 47.064 o -11 4 4 14.556 17.868 1.291 3.143 o -11 4 5 0.225 0.904 0.447 64.157 o -11 4 6 6.433 6.466 0.626 16.048 o -11 4 7 4.286 5.463 0.328 39.678 o -11 4 8 15.857 17.332 0.824 3.862 o -11 5 1 0.730 0.258 0.417 73.024 o -11 5 2 5.714 4.390 0.556 22.043 o -11 5 3 1.465 0.487 0.417 69.241 o -11 5 4 2.374 2.006 0.497 43.547 o -11 5 5 4.730 3.824 0.556 25.617 o -11 5 6 4.271 3.317 0.556 27.805 o -11 5 7 6.625 5.105 0.427 23.257 o -11 6 1 3.724 2.612 0.497 36.058 o -11 6 2 0.920 1.093 0.457 59.308 o -11 6 3 0.157 0.149 0.417 74.299 o -11 6 4 1.636 1.162 0.477 51.971 o -11 6 5 0.252 -0.119 0.417 74.281 o -11 6 6 11.548 13.925 1.073 4.843 o -11 7 1 13.647 15.643 2.145 1.947 o -11 7 2 14.068 19.855 1.152 3.331 o -11 7 3 0.511 0.586 0.477 56.253 o -10 -2 1 0.999 1.311 0.417 69.540 o -10 -2 2 0.817 0.884 0.477 55.252 o -10 -2 3 8.228 8.522 0.566 12.771 o -10 -2 4 2.156 1.798 0.795 19.243 o -10 -2 5 16.390 20.560 0.924 3.225 o -10 -2 6 10.479 12.604 0.636 7.820 o -10 -2 7 1.923 1.400 0.268 126.315 o -10 -1 1 0.046 -0.139 0.228 248.055 o -10 -1 2 0.387 0.079 0.228 244.305 o -10 -1 3 0.000 -0.219 0.219 271.165 o -10 -1 4 0.038 0.099 0.189 363.209 o -10 -1 5 0.644 0.348 0.219 255.278 o -10 -1 6 2.718 2.632 0.278 86.511 o -10 -1 7 12.031 13.637 0.546 6.896 o -10 -1 8 1.086 1.579 0.298 123.985 o -10 -1 9 1.096 1.748 0.278 136.868 o -10 0 1 12.127 11.223 0.377 8.402 o -10 0 2 0.092 -0.089 0.139 668.301 o -10 0 3 1.889 1.589 0.189 191.448 o -10 0 4 0.005 -0.030 0.169 454.130 o -10 0 5 1.491 1.510 0.308 110.456 o -10 0 6 0.002 0.089 0.189 363.460 o -10 0 7 1.619 1.748 0.238 153.319 o -10 0 8 25.829 31.416 0.844 1.545 o -10 0 9 41.239 44.417 1.698 0.623 o -10 0 10 4.875 5.304 0.457 28.115 o -10 0 11 4.237 5.016 0.377 37.564 o -10 1 1 2.687 2.364 0.199 122.175 o -10 1 2 0.320 0.109 0.159 500.329 o -10 1 3 0.706 0.417 0.159 446.842 o -10 1 4 4.488 4.400 0.298 45.021 o -10 1 5 4.651 3.437 0.248 53.516 o -10 1 6 0.022 -0.099 0.179 405.046 o -10 1 7 9.470 8.820 0.417 12.567 o -10 1 8 1.775 2.175 0.278 113.819 o -10 1 9 0.160 0.278 0.318 127.664 o -10 1 10 3.797 4.132 0.407 40.636 o -10 1 11 2.098 1.301 0.467 51.484 o -10 2 1 0.619 0.596 0.149 499.202 o -10 2 2 1.599 1.341 0.149 287.159 o -10 2 3 0.529 1.053 0.159 428.582 o -10 2 4 10.207 10.101 0.417 10.713 o -10 2 5 3.621 3.774 0.268 62.620 o -10 2 6 1.758 1.490 0.209 181.485 o -10 2 7 1.247 1.450 0.209 212.956 o -10 2 8 11.175 10.955 0.576 8.276 o -10 2 9 3.673 4.340 0.298 53.830 o -10 2 10 3.970 4.380 0.308 49.143 o -10 2 11 7.637 8.631 0.616 12.767 o -10 2 12 35.852 39.302 1.033 0.877 o -10 3 1 2.370 1.837 0.367 70.701 o -10 3 2 14.250 14.680 0.884 4.538 o -10 3 3 3.207 3.109 0.427 45.726 o -10 3 4 0.011 0.139 0.119 909.553 o -10 3 5 7.607 7.519 0.437 16.920 o -10 3 6 3.275 3.655 0.288 65.160 o -10 3 7 10.380 7.171 0.377 12.828 o -10 3 8 0.433 0.606 0.199 309.246 o -10 3 9 0.113 -0.179 0.179 404.352 o -10 3 10 4.045 4.797 0.318 45.341 o -10 3 11 4.270 4.102 0.348 43.383 o -10 3 12 0.123 0.060 0.268 179.772 o -10 4 1 2.125 2.612 0.417 57.203 o -10 4 2 0.132 0.030 0.348 107.054 o -10 4 3 35.923 37.802 1.470 0.834 o -10 4 4 3.806 2.493 0.477 37.997 o -10 4 5 13.972 12.574 0.844 5.104 o -10 4 6 12.572 11.512 0.477 7.527 o -10 4 7 3.813 4.132 0.298 53.420 o -10 4 8 0.969 0.795 0.189 294.846 o -10 4 9 0.006 -0.139 0.189 363.555 o -10 4 10 0.549 0.626 0.219 253.635 o -10 4 11 17.623 18.673 0.894 3.213 o -10 4 12 4.160 5.244 0.348 39.806 o -10 5 1 5.440 3.695 0.775 15.484 o -10 5 2 7.108 10.558 0.993 7.760 o -10 5 3 5.529 4.857 0.536 22.752 o -10 5 4 5.958 3.983 0.497 24.546 o -10 5 5 5.221 5.026 0.556 22.509 o -10 5 6 2.139 1.847 0.169 184.452 o -10 5 7 2.591 4.092 0.288 72.515 o -10 5 8 7.756 7.171 0.387 17.939 o -10 5 9 0.033 0.139 0.169 453.383 o -10 5 10 0.376 0.149 0.556 41.729 o -10 5 11 0.128 -0.397 0.397 81.990 o -10 6 1 12.710 16.329 2.145 1.980 o -10 6 2 9.543 11.392 0.844 7.420 o -10 6 3 0.478 0.427 0.477 56.435 o -10 6 4 15.589 18.941 1.073 3.285 o -10 6 5 0.566 1.291 0.457 60.146 o -10 6 6 7.822 10.498 0.387 14.237 o -10 6 7 0.084 0.348 0.228 246.702 o -10 6 8 1.765 1.381 0.219 173.683 o -10 6 9 0.057 -0.169 0.169 453.901 o -10 6 10 6.283 5.254 0.526 20.553 o -10 6 11 0.072 -0.199 0.199 327.919 o -10 7 1 0.081 0.070 0.387 86.254 o -10 7 2 4.925 6.049 0.596 20.358 o -10 7 3 1.522 2.255 0.516 43.455 o -10 7 4 9.377 11.085 0.904 7.168 o -10 7 5 9.297 13.617 0.993 6.052 o -10 7 6 0.215 0.089 0.228 246.685 o -10 7 7 0.051 -0.089 0.169 453.944 o -10 7 8 1.775 2.026 0.219 157.343 o -10 7 9 10.601 11.959 0.566 8.394 o -10 8 1 2.980 3.039 0.516 36.293 o -10 8 2 0.000 -0.169 0.387 86.288 o -10 8 3 1.696 1.629 0.487 48.882 o -10 8 4 12.348 15.395 1.063 4.441 o -10 8 5 27.835 35.607 0.894 1.288 o -10 8 6 0.574 0.497 0.199 304.864 o -10 8 7 2.308 2.870 0.248 104.467 o -10 8 8 8.444 10.191 0.944 7.594 o -10 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28.426 29.420 1.232 1.323 o 8 2 8 0.970 0.844 0.189 292.759 o 8 2 9 4.424 4.847 0.487 29.080 o 8 2 10 0.116 -0.288 0.288 155.945 o 8 2 11 0.030 -0.169 0.387 86.286 o 8 3 0 60.832 60.111 1.232 0.339 o 8 3 1 14.681 10.558 0.526 6.323 o 8 3 2 3.393 3.913 0.447 39.600 o 8 3 3 50.082 56.316 1.202 0.452 o 8 3 4 23.100 25.556 0.844 2.012 o 8 3 5 9.798 10.459 0.616 9.363 o 8 3 6 10.873 12.127 0.636 7.711 o 8 3 7 1.127 1.609 0.695 25.896 o 8 3 8 0.799 0.775 0.417 71.818 o 8 3 9 0.530 3.178 3.010 1.426 o 8 4 0 9.957 9.595 0.507 10.577 o 8 4 1 10.570 11.521 1.053 5.644 o 8 4 2 0.155 -0.258 0.258 193.836 o 8 4 3 0.169 0.526 0.219 266.536 o 8 4 4 2.104 2.076 0.358 75.398 o 8 4 5 0.024 0.665 0.328 119.886 o 8 4 6 1.161 3.029 1.510 5.602 o 8 4 7 1.373 1.579 0.715 24.328 o 8 4 8 3.344 2.662 0.536 33.646 o 8 5 0 0.929 0.973 0.477 54.816 o 8 5 1 0.293 0.308 0.417 74.024 o 8 5 2 19.584 19.726 1.192 2.455 o 8 5 3 22.452 27.135 2.404 1.122 o 8 5 4 12.033 11.333 2.255 1.999 o 8 5 5 5.301 7.320 0.864 11.733 o 8 6 0 2.187 2.990 0.646 27.140 o 8 6 1 11.669 12.316 1.093 4.968 o 9 -10 0 3.052 3.655 0.437 43.624 o 9 -10 1 1.699 2.086 0.348 83.934 o 9 -10 2 0.001 -0.189 0.199 328.110 o 9 -10 3 3.761 4.003 0.298 54.773 o 9 -9 0 10.591 10.866 0.457 9.591 o 9 -9 1 1.050 0.725 0.219 228.705 o 9 -9 2 0.003 0.288 0.258 193.867 o 9 -9 3 20.363 29.280 1.112 1.937 o 9 -9 4 0.019 -0.040 0.159 512.640 o 9 -9 5 0.331 0.258 0.248 206.833 o 9 -9 6 0.442 0.934 0.268 171.295 o 9 -8 0 13.964 14.819 0.556 5.534 o 9 -8 1 14.589 18.693 1.063 3.522 o 9 -8 2 1.048 0.745 0.139 457.389 o 9 -8 3 31.107 36.829 1.510 0.982 o 9 -8 4 0.004 0.139 0.159 512.180 o 9 -8 5 0.518 0.119 0.159 484.201 o 9 -8 6 0.282 -0.040 0.179 400.656 o 9 -8 7 4.896 4.648 0.318 38.914 o 9 -8 8 0.130 0.348 0.248 208.602 o 9 -7 0 0.379 -0.040 0.328 119.806 o 9 -7 1 0.182 -0.298 0.367 95.764 o 9 -7 2 14.587 14.839 1.460 3.022 o 9 -7 3 1.160 0.983 0.864 17.062 o 9 -7 5 16.312 17.272 0.546 4.225 o 9 -7 6 5.194 6.863 0.536 20.938 o 9 -7 7 0.028 0.586 0.278 166.418 o 9 -7 8 0.016 -0.189 0.199 328.100 o 9 -7 9 2.215 1.043 0.278 117.046 o 9 -6 0 6.266 6.526 1.202 7.006 o 9 -6 1 4.861 3.417 0.556 25.833 o 9 -6 2 2.281 1.321 0.457 52.375 o 9 -6 3 1.903 1.291 0.516 43.797 o 9 -6 4 3.149 2.135 0.387 56.525 o 9 -6 5 8.919 6.963 0.437 14.806 o 9 -6 6 13.987 16.021 0.626 5.093 o 9 -6 7 1.332 1.281 0.278 136.807 o 9 -6 8 1.470 0.993 0.199 228.550 o 9 -6 9 0.000 0.159 0.199 327.875 o 9 -6 10 1.298 1.619 0.447 58.985 o 9 -5 0 2.510 1.450 0.387 65.873 o 9 -5 1 0.708 0.199 0.328 117.355 o 9 -5 2 20.352 20.471 1.003 2.507 o 9 -5 3 0.287 -0.308 0.328 120.109 o 9 -5 4 0.080 -0.040 0.308 136.529 o 9 -5 5 0.053 0.020 0.149 582.845 o 9 -5 6 2.740 2.324 0.189 125.353 o 9 -5 7 0.367 0.159 0.179 394.135 o 9 -5 8 2.414 2.414 0.228 117.218 o 9 -5 9 1.330 2.284 0.248 145.756 o 9 -5 10 4.150 3.903 0.318 48.587 o 9 -5 11 0.371 0.278 0.298 143.950 o 9 -4 0 0.205 0.149 0.328 120.130 o 9 -4 1 4.661 2.235 0.516 31.188 o 9 -4 2 53.675 54.419 1.818 0.400 o 9 -4 3 0.002 0.477 0.367 95.687 o 9 -4 4 7.519 7.856 0.695 12.148 o 9 -4 5 3.638 3.566 0.228 70.828 o 9 -4 6 9.548 10.657 0.656 9.161 o 9 -4 7 3.378 3.367 0.209 82.279 o 9 -4 8 2.032 1.351 0.219 161.204 o 9 -4 9 3.693 4.023 0.278 58.327 o 9 -4 10 7.457 8.293 0.497 15.321 o 9 -4 11 3.813 3.586 0.338 51.033 o 9 -3 0 6.169 5.463 0.646 16.840 o 9 -3 1 1.008 0.675 0.278 151.625 o 9 -3 2 14.748 15.941 1.043 3.829 o 9 -3 3 28.378 25.923 0.685 1.605 o 9 -3 4 15.459 14.322 0.457 5.215 o 9 -3 5 0.086 0.139 0.179 403.720 o 9 -3 6 0.281 0.278 0.159 497.231 o 9 -3 7 10.056 10.618 0.447 10.366 o 9 -3 8 7.941 7.539 0.397 16.873 o 9 -3 9 3.015 2.384 0.238 95.554 o 9 -3 10 2.943 2.503 0.278 83.240 o 9 -3 11 0.779 0.407 0.199 295.945 o 9 -2 0 15.808 13.925 0.397 5.258 o 9 -2 1 7.863 9.505 0.437 14.413 o 9 -2 2 3.777 3.715 0.228 66.992 o 9 -2 3 11.631 11.085 0.427 8.671 o 9 -2 4 18.364 19.348 0.576 3.384 o 9 -2 5 0.090 0.219 0.159 509.098 o 9 -2 6 32.852 32.787 1.102 1.080 o 9 -2 7 2.099 2.970 0.268 100.360 o 9 -2 8 1.527 1.549 0.288 121.552 o 9 -2 9 1.427 1.798 0.238 160.124 o 9 -2 10 5.881 4.311 0.288 34.991 o 9 -2 11 6.102 8.025 0.447 19.784 o 9 -1 0 21.812 19.318 0.467 2.802 o 9 -1 1 8.020 7.886 0.318 17.567 o 9 -1 2 0.750 0.248 0.139 569.570 o 9 -1 3 5.475 6.247 0.318 30.137 o 9 -1 4 10.910 13.160 0.546 7.809 o 9 -1 5 5.322 4.748 0.288 37.400 o 9 -1 6 0.379 0.149 0.139 639.400 o 9 -1 7 0.080 0.139 0.298 145.664 o 9 -1 8 1.847 1.818 0.209 167.591 o 9 -1 9 0.001 0.079 0.328 120.510 o 9 -1 10 16.284 16.398 0.665 4.167 o 9 0 0 1.298 0.954 0.139 388.326 o 9 0 1 0.228 -0.139 0.139 661.735 o 9 0 2 6.722 5.632 0.427 22.069 o 9 0 3 19.482 19.388 0.606 3.120 o 9 0 4 0.000 0.199 0.189 363.110 o 9 0 5 0.037 0.079 0.268 179.968 o 9 0 6 8.222 10.121 0.596 11.365 o 9 0 7 1.252 1.102 0.338 100.759 o 9 0 8 5.128 4.648 0.556 23.279 o 9 0 9 11.207 12.445 0.675 7.167 o 9 0 10 0.339 0.735 0.447 64.101 o 9 1 0 3.884 3.794 0.288 55.928 o 9 1 1 5.164 4.559 0.358 34.609 o 9 1 2 2.286 2.553 0.278 96.811 o 9 1 3 14.981 17.074 0.626 4.543 o 9 1 4 4.387 3.963 0.457 33.281 o 9 1 5 6.103 7.618 0.497 18.948 o 9 1 6 20.810 23.291 0.785 2.444 o 9 1 7 0.163 0.010 0.407 78.016 o 9 1 8 2.705 2.721 0.626 27.843 o 9 1 9 0.110 2.493 1.688 4.528 o 9 2 0 0.812 0.646 0.248 192.144 o 9 2 1 0.197 -0.189 0.596 36.439 o 9 2 2 12.107 13.200 0.626 6.650 o 9 2 3 9.498 9.922 0.566 10.360 o 9 2 4 0.162 0.070 0.248 209.404 o 9 2 5 6.079 4.579 0.407 27.138 o 9 2 6 1.026 1.420 0.278 142.693 o 9 2 7 1.382 1.659 0.407 69.029 o 9 2 8 0.031 0.089 0.427 70.971 o 9 3 0 3.329 4.450 0.626 24.492 o 9 3 1 6.952 7.588 0.526 16.382 o 9 3 2 0.006 -0.338 0.338 113.533 o 9 3 3 0.688 3.466 1.341 7.098 o 9 3 4 0.985 0.715 0.298 133.752 o 9 3 5 0.024 0.050 0.338 113.523 o 9 3 6 3.852 4.956 0.993 11.118 o 9 4 0 0.000 -0.417 0.417 74.401 o 9 4 1 0.284 0.596 0.387 85.431 o 9 4 2 1.873 1.917 0.755 21.385 o 9 4 3 3.497 2.265 0.507 36.800 o 10 -9 0 0.652 1.033 0.457 60.274 o 10 -9 1 1.923 2.225 0.516 42.079 o 10 -8 0 0.535 1.182 0.457 60.395 o 10 -8 1 4.804 4.132 0.775 15.985 o 10 -8 2 0.590 0.010 0.387 85.392 o 10 -8 3 3.628 3.735 0.536 30.688 o 10 -8 4 0.065 0.516 0.685 27.539 o 10 -7 0 0.102 -0.367 0.367 95.836 o 10 -7 1 0.063 -0.516 0.516 48.534 o 10 -7 2 4.880 3.913 0.546 25.581 o 10 -7 3 4.956 6.019 0.576 21.093 o 10 -7 4 0.156 0.467 0.387 85.902 o 10 -7 5 7.227 6.019 0.944 9.548 o 10 -7 6 4.843 3.615 0.606 22.969 o 10 -6 0 10.136 10.896 0.844 7.224 o 10 -6 1 9.899 12.386 1.202 4.989 o 10 -6 2 0.002 -0.169 0.367 95.869 o 10 -6 3 0.061 -0.367 0.367 95.857 o 10 -6 4 4.202 6.327 1.202 7.682 o 10 -6 5 3.686 2.533 0.516 34.456 o 10 -6 6 0.753 0.000 0.606 35.031 o 10 -6 7 0.018 -0.169 0.169 454.108 o 10 -5 0 5.187 5.493 0.636 18.935 o 10 -5 1 9.032 10.220 0.934 7.354 o 10 -5 2 2.249 1.967 0.526 40.017 o 10 -5 3 0.346 0.040 0.367 95.448 o 10 -5 4 2.792 1.887 0.606 30.172 o 10 -5 5 0.203 0.189 0.864 17.331 o 10 -5 6 2.167 1.122 0.606 32.356 o 10 -5 7 1.223 1.400 0.179 267.523 o 10 -5 8 0.512 0.288 0.228 239.328 o 10 -4 0 0.070 -0.288 0.348 107.119 o 10 -4 1 2.121 1.897 0.417 59.969 o 10 -4 2 3.391 3.556 0.477 37.417 o 10 -4 3 3.625 3.903 1.073 10.045 o 10 -4 4 0.141 -0.199 0.348 107.060 o 10 -4 5 4.726 3.744 0.457 32.187 o 10 -4 6 0.722 0.427 0.209 273.188 o 10 -4 7 1.167 1.818 0.248 160.218 o 10 -4 8 2.626 3.089 0.516 37.631 o 10 -3 0 2.355 2.096 0.367 69.421 o 10 -3 1 0.840 0.606 0.298 136.870 o 10 -3 2 1.277 1.003 0.367 86.826 o 10 -3 3 0.022 -0.040 0.298 145.823 o 10 -3 4 5.020 5.910 0.288 35.411 o 10 -3 5 4.048 5.006 0.288 47.301 o 10 -3 6 8.779 8.065 0.546 12.596 o 10 -3 7 0.002 0.189 0.169 453.474 o 10 -3 8 0.069 0.328 0.189 361.110 o 10 -2 0 0.355 0.238 0.109 1001.000 o 10 -2 1 0.003 0.010 0.139 669.603 o 10 -2 2 0.265 0.060 0.129 759.025 o 10 -2 3 0.013 -0.139 0.139 669.588 o 10 -2 4 1.731 1.718 0.179 209.600 o 10 -2 5 0.181 -0.159 0.159 509.723 o 10 -2 6 6.746 7.439 0.596 15.378 o 10 -2 7 4.282 4.360 0.348 42.247 o 10 -2 8 0.031 0.457 0.199 325.632 o 10 -1 0 8.428 9.197 0.387 14.318 o 10 -1 1 3.521 3.496 0.199 79.502 o 10 -1 2 6.758 5.681 0.288 26.292 o 10 -1 3 1.112 0.745 0.169 337.980 o 10 -1 4 16.435 18.901 0.566 3.925 o 10 -1 5 0.009 -0.020 0.228 248.097 o 10 -1 6 5.708 6.684 0.477 21.897 o 10 -1 7 10.264 14.005 0.626 7.543 o 10 0 0 0.609 0.616 0.228 231.528 o 10 0 1 0.694 0.377 0.228 232.653 o 10 0 2 2.563 1.698 0.258 109.322 o 10 0 3 3.299 2.076 0.258 86.157 o 10 0 4 0.472 0.288 0.228 240.328 o 10 0 5 1.770 1.450 0.318 100.606 o 10 0 6 4.728 5.006 0.427 31.215 o 10 1 0 0.220 -0.109 0.219 269.946 o 10 1 1 13.444 14.899 0.636 5.523 o 10 1 2 1.498 1.500 0.278 129.720 o 10 1 3 0.651 0.675 0.387 83.860 o 10 1 4 1.658 0.447 0.278 139.108 o 10 1 5 0.034 -0.199 0.308 136.563 o 10 2 0 0.515 -0.288 0.457 61.676 o 10 2 1 6.241 5.969 0.596 17.653 o 10 2 2 0.164 -0.278 0.278 167.145 o 10 2 3 0.172 -0.338 0.338 113.402 o 11 -6 0 3.959 5.214 0.596 23.681 o 11 -6 1 3.707 4.956 0.576 25.796 o 11 -6 2 1.387 1.549 0.457 56.412 o 11 -5 0 2.795 2.950 0.497 39.515 o 11 -5 1 12.641 16.875 0.993 4.372 o 11 -5 2 8.046 7.012 0.944 8.728 o 11 -5 3 4.604 5.820 1.073 9.238 o 11 -4 0 2.860 2.801 0.427 49.212 o 11 -4 1 0.108 0.109 0.387 86.221 o 11 -4 2 1.775 1.599 0.417 63.626 o 11 -4 3 4.351 4.082 0.646 21.636 o 11 -3 0 0.271 -0.010 0.367 95.637 o 11 -3 1 0.187 -0.278 0.298 145.571 o 11 -3 2 0.183 -0.079 0.348 107.006 o 11 -3 3 0.734 0.487 0.367 92.947 o 11 -2 0 0.488 0.586 0.179 373.368 o 11 -2 1 2.468 2.284 0.189 138.417 o 11 -2 2 0.083 -0.079 0.159 512.055 o 11 -2 3 0.062 0.020 0.209 297.447 o 11 -1 0 0.244 0.298 0.417 74.109 o 11 -1 1 0.031 -0.070 0.258 194.135 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 C2 C 0.99779(14) 0.53311(11) 0.17734(7) 0.0480(3) Uani 1.000000 . N3 N 0.05068(13) 0.10798(13) 0.60536(7) 0.0625(3) Uani 1.000000 . C5 C 0.30422(14) 0.09690(13) 0.58357(7) 0.0532(3) Uani 1.000000 . C9 C 0.79745(15) 0.66014(12) 0.19018(7) 0.0512(3) Uani 1.000000 . H9 H 0.75032(15) 0.73155(12) 0.17162(7) 0.0614(3) Uiso 1.000000 R C10 C 0.92527(15) 0.63909(12) 0.15053(8) 0.0519(3) Uani 1.000000 . H10 H 0.96251(15) 0.69609(12) 0.10588(8) 0.0623(3) Uiso 1.000000 R C12 C 0.81943(16) 0.47704(14) 0.28627(8) 0.0553(3) Uani 1.000000 . H12 H 0.78711(16) 0.42422(14) 0.33318(8) 0.0663(4) Uiso 1.000000 R C15 C 0.73833(13) 0.57670(12) 0.25711(7) 0.0457(3) Uani 1.000000 . C16 C 0.17052(16) 0.04290(14) 0.63057(8) 0.0585(3) Uani 1.000000 . C18 C 0.27631(14) 0.39674(14) 0.43413(7) 0.0522(3) Uani 1.000000 . C19 C 0.94551(16) 0.45503(14) 0.24751(8) 0.0570(3) Uani 1.000000 . H19 H 0.99664(16) 0.38743(14) 0.26821(8) 0.0685(4) Uiso 1.000000 R C20 C 0.34682(13) 0.29728(13) 0.47264(7) 0.0503(3) Uani 1.000000 . H20 H 0.44948(13) 0.29444(13) 0.46095(7) 0.0604(3) Uiso 1.000000 R C23 C 0.10538(14) 0.20573(15) 0.54487(8) 0.0555(3) Uani 1.000000 . C26 C 0.44183(17) 0.04887(15) 0.60003(9) 0.0633(3) Uani 1.000000 . H26 H 0.53119(17) 0.08361(15) 0.57006(9) 0.0760(4) Uiso 1.000000 R C27 C 0.26310(14) 0.20191(13) 0.52879(7) 0.0500(3) Uani 1.000000 . C30 C 0.03107(15) 0.30117(17) 0.50467(9) 0.0647(4) Uani 1.000000 . H30 H -0.07400(15) 0.30083(17) 0.51378(9) 0.0777(4) Uiso 1.000000 R C34 C 0.11815(15) 0.39634(16) 0.45084(8) 0.0620(3) Uani 1.000000 . H34 H 0.07125(15) 0.46273(16) 0.42453(8) 0.0743(4) Uiso 1.000000 R O6 O 0.30999(13) 0.61319(12) 0.36055(8) 0.0778(3) Uani 1.000000 . C4 C 0.59446(13) 0.58962(13) 0.29435(7) 0.0489(3) Uani 1.000000 . C7 C 1.11974(14) 0.35322(11) 0.13006(7) 0.0471(3) Uani 1.000000 . N2 N 1.12014(13) 0.50070(10) 0.13552(7) 0.0578(3) Uani 1.000000 . C22 C 1.31357(16) 0.74205(13) 0.14486(9) 0.0597(3) Uani 1.000000 . H22 H 1.27618(16) 0.76270(13) 0.19458(9) 0.0717(4) Uiso 1.000000 R C1 C -0.10181(18) 0.0867(2) 0.64188(11) 0.0823(5) Uani 1.000000 . H1a H -0.1453(8) -0.0134(3) 0.6536(8) 0.1235(7) Uiso 1.000000 GR H1b H -0.0821(3) 0.1439(11) 0.6933(5) 0.1235(7) Uiso 1.000000 GR H1c H -0.1786(6) 0.1157(14) 0.6029(4) 0.1235(7) Uiso 1.000000 GR C17 C 0.9819(2) 0.10508(15) 0.09410(11) 0.0746(4) Uani 1.000000 . H17 H 0.8877(2) 0.03372(15) 0.07316(11) 0.0895(5) Uiso 1.000000 R C25 C 0.4440(2) -0.05060(18) 0.66114(11) 0.0770(4) Uani 1.000000 . H25 H 0.5350(2) -0.08421(18) 0.67186(11) 0.0924(5) Uiso 1.000000 R C32 C 1.49572(19) 0.81559(18) 0.03805(13) 0.0793(5) Uani 1.000000 . C31 C 0.1737(2) -0.05702(17) 0.69262(9) 0.0725(4) Uani 1.000000 . H31 H 0.0854(2) -0.09246(17) 0.72324(9) 0.0870(5) Uiso 1.000000 R C11 C 1.2578(2) 0.17131(17) 0.15160(9) 0.0701(4) Uani 1.000000 . H11 H 1.3523(2) 0.14603(17) 0.16914(9) 0.0841(5) Uiso 1.000000 R C21 C 0.97970(16) 0.24801(14) 0.09761(9) 0.0599(3) Uani 1.000000 . H21 H 0.88551(16) 0.27266(14) 0.07844(9) 0.0719(4) Uiso 1.000000 R C37 C 0.3119(2) -0.10164(18) 0.70716(10) 0.0803(5) Uani 1.000000 . H37 H 0.3173(2) -0.16764(18) 0.74884(10) 0.0963(5) Uiso 1.000000 R C3 C 0.50900(15) 0.49435(14) 0.34414(7) 0.0536(3) Uani 1.000000 . C13 C 0.36142(14) 0.50970(14) 0.37792(8) 0.0538(3) Uani 1.000000 . C8 C 1.25879(17) 0.31473(14) 0.15710(8) 0.0581(3) Uani 1.000000 . C29 C 1.43174(19) 0.68186(18) -0.00126(10) 0.0733(4) Uani 1.000000 . H29 H 1.47243(19) 0.66060(18) -0.04981(10) 0.0879(5) Uiso 1.000000 R C28 C 1.43737(18) 0.84477(15) 0.11124(12) 0.0759(4) Uani 1.000000 . H28 H 1.48170(18) 0.93474(15) 0.13852(12) 0.0910(5) Uiso 1.000000 R C14 C 1.1201(2) 0.06756(14) 0.12088(10) 0.0740(4) Uani 1.000000 . H14 H 1.1198(2) -0.02856(14) 0.11807(10) 0.0888(5) Uiso 1.000000 R C24 C 1.30791(16) 0.57891(14) 0.03053(8) 0.0596(3) Uani 1.000000 . H24 H 1.26518(16) 0.48901(14) 0.00297(8) 0.0715(4) Uiso 1.000000 R C6 C 1.24593(14) 0.60797(12) 0.10352(7) 0.0478(3) Uani 1.000000 . H8 H 1.347(2) 0.3835(19) 0.1755(10) 0.078(5) Uiso 1.000000 . H3 H 0.548(2) 0.4057(18) 0.3583(10) 0.076(5) Uiso 1.000000 . H4 H 0.5661(19) 0.6809(17) 0.2792(9) 0.067(4) Uiso 1.000000 . H32 H 1.581(3) 0.885(2) 0.0056(13) 0.113(6) Uiso 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 C2 0.0551(6) 0.0402(5) 0.0519(6) 0.0144(4) 0.0179(5) 0.0024(4) N3 0.0495(5) 0.0746(7) 0.0603(6) 0.0077(5) 0.0219(5) -0.0026(5) C5 0.0529(6) 0.0537(6) 0.0511(6) 0.0089(5) 0.0150(5) -0.0042(5) C9 0.0565(6) 0.0427(6) 0.0576(7) 0.0180(5) 0.0112(5) 0.0054(5) C10 0.0631(7) 0.0412(5) 0.0549(6) 0.0162(5) 0.0184(5) 0.0098(5) C12 0.0632(7) 0.0625(7) 0.0490(6) 0.0280(6) 0.0180(5) 0.0138(5) C15 0.0480(5) 0.0449(5) 0.0447(5) 0.0139(4) 0.0068(4) -0.0018(4) C16 0.0563(7) 0.0597(7) 0.0539(7) 0.0042(5) 0.0172(5) -0.0058(5) C18 0.0451(5) 0.0637(7) 0.0499(6) 0.0176(5) 0.0093(4) -0.0056(5) C19 0.0667(7) 0.0595(7) 0.0569(7) 0.0320(6) 0.0209(5) 0.0158(5) C20 0.0433(5) 0.0613(7) 0.0483(6) 0.0152(5) 0.0133(4) -0.0035(5) C23 0.0438(5) 0.0663(7) 0.0530(6) 0.0079(5) 0.0130(5) -0.0110(5) C26 0.0611(7) 0.0655(8) 0.0661(8) 0.0182(6) 0.0185(6) 0.0067(6) C27 0.0453(5) 0.0580(6) 0.0462(6) 0.0118(5) 0.0123(4) -0.0082(5) C30 0.0431(6) 0.0885(10) 0.0654(8) 0.0203(6) 0.0156(5) -0.0048(7) C34 0.0488(6) 0.0801(9) 0.0625(7) 0.0263(6) 0.0094(5) -0.0016(6) O6 0.0626(6) 0.0769(7) 0.1052(8) 0.0332(5) 0.0231(5) 0.0200(6) C4 0.0459(5) 0.0501(6) 0.0509(6) 0.0137(5) 0.0061(4) -0.0030(5) C7 0.0588(6) 0.0387(5) 0.0474(6) 0.0152(4) 0.0186(5) 0.0025(4) N2 0.0681(6) 0.0387(5) 0.0737(7) 0.0166(4) 0.0358(5) 0.0059(4) C22 0.0618(7) 0.0466(6) 0.0739(8) 0.0181(5) 0.0141(6) 0.0000(5) C1 0.0523(7) 0.1069(13) 0.0820(10) 0.0055(8) 0.0307(7) -0.0021(9) C17 0.0788(9) 0.0473(7) 0.0896(10) 0.0009(6) 0.0227(8) -0.0093(6) C25 0.0783(10) 0.0737(9) 0.0813(10) 0.0233(8) 0.0152(8) 0.0161(8) C32 0.0594(8) 0.0655(9) 0.1195(14) 0.0204(7) 0.0315(8) 0.0369(9) C31 0.0726(9) 0.0697(9) 0.0665(8) 0.0017(7) 0.0215(7) 0.0067(7) C11 0.0855(9) 0.0682(8) 0.0710(9) 0.0424(8) 0.0167(7) 0.0133(7) C21 0.0567(7) 0.0534(7) 0.0698(8) 0.0142(5) 0.0122(5) 0.0009(6) C37 0.0920(11) 0.0680(9) 0.0739(10) 0.0097(8) 0.0156(8) 0.0153(7) C3 0.0537(6) 0.0602(7) 0.0511(6) 0.0208(5) 0.0121(5) 0.0009(5) C13 0.0469(6) 0.0616(7) 0.0548(6) 0.0180(5) 0.0073(5) -0.0022(5) C8 0.0628(7) 0.0556(7) 0.0566(7) 0.0182(6) 0.0070(5) 0.0003(5) C29 0.0721(8) 0.0808(10) 0.0778(9) 0.0300(8) 0.0344(7) 0.0266(8) C28 0.0626(8) 0.0442(7) 0.1183(13) 0.0107(6) 0.0122(8) 0.0034(7) C14 0.1007(12) 0.0444(7) 0.0864(10) 0.0280(7) 0.0331(9) 0.0086(6) C24 0.0664(7) 0.0589(7) 0.0563(7) 0.0177(6) 0.0202(6) 0.0056(5) C6 0.0515(6) 0.0422(5) 0.0536(6) 0.0159(4) 0.0152(5) 0.0086(4) 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 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 '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' C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 '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 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 '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 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 '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 0 692.71 26.49 2 0 0 0.29 0.05 3 0 0 194.37 2.51 4 0 0 231.76 2.86 5 0 0 553.89 7.1 6 0 0 4.96 0.22 7 0 0 82.44 1.33 8 0 0 0.94 0.15 9 0 0 0.96 0.14 10 0 0 0.62 0.23 -11 1 0 0.3 0.42 -10 1 0 9.26 0.39 -9 1 0 19.45 0.47 -8 1 0 47.59 0.95 -7 1 0 68.5 1.19 -6 1 0 13.97 0.32 -5 1 0 91.01 1.5 -4 1 0 8.09 0.18 -3 1 0 847.92 32.9 -1 1 0 906.8 24.52 0 1 0 761.26 29.52 1 1 0 1711.59 65.53 2 1 0 46.61 0.68 3 1 0 291.44 4.09 4 1 0 145.73 1.83 5 1 0 2.9 0.12 6 1 0 1.29 0.1 7 1 0 120.54 1.77 8 1 0 58.58 1.35 9 1 0 3.82 0.29 10 1 0 -0.11 0.22 -11 2 0 0.59 0.18 -10 2 0 0.24 0.11 -9 2 0 14.02 0.4 -8 2 0 0.04 0.15 -7 2 0 73.12 1.53 -6 2 0 26.62 0.49 -5 2 0 5.24 0.31 -4 2 0 36.64 0.93 -2 2 0 106.42 1.32 -1 2 0 0.47 0.06 0 2 0 2100.77 56.87 1 2 0 323.51 4.71 2 2 0 430.23 5.85 3 2 0 4.2 0.17 4 2 0 342.31 4.76 5 2 0 2.55 0.14 6 2 0 26.33 0.79 7 2 0 9.91 0.39 8 2 0 3.28 0.3 9 2 0 0.65 0.25 10 2 0 -0.29 0.46 -11 3 0 -0.01 0.37 -10 3 0 2.11 0.37 -9 3 0 5.5 0.65 -8 3 0 1.19 0.26 -7 3 0 0.61 0.43 -6 3 0 68.35 1.46 -5 3 0 51.48 1.27 -4 3 0 247.79 7.2 -3 3 0 91.05 1.3 -2 3 0 171.71 2.24 -1 3 0 17.41 0.3 0 3 0 2.75 0.1 1 3 0 51.25 0.71 2 3 0 298.74 3.69 3 3 0 155.86 2.25 4 3 0 19.01 0.41 5 3 0 6.81 0.41 6 3 0 1.22 0.2 7 3 0 7.38 0.51 8 3 0 60.52 1.24 9 3 0 4.48 0.63 -11 4 0 2.82 0.43 -10 4 0 -0.29 0.35 -9 4 0 0.15 0.33 -8 4 0 3.49 0.33 -7 4 0 93.88 1.97 -6 4 0 560.89 12.5 -5 4 0 51.24 0.88 -4 4 0 4.33 0.17 -3 4 0 55.99 0.78 -2 4 0 501.92 6.73 -1 4 0 138.33 1.74 0 4 0 453.5 6.35 1 4 0 36.29 0.53 2 4 0 99.05 1.38 3 4 0 109.19 1.86 4 4 0 28.94 0.57 5 4 0 63.9 1.31 6 4 0 16.21 0.62 7 4 0 86.04 2.56 8 4 0 9.66 0.51 9 4 0 -0.42 0.42 -11 5 0 2.97 0.5 -10 5 0 5.53 0.64 -9 5 0 1.46 0.39 -8 5 0 18.3 0.95 -7 5 0 9.62 0.95 -6 5 0 386.56 6.11 -5 5 0 81.18 1.21 -4 5 0 29.66 0.58 -3 5 0 29.89 0.5 -2 5 0 1990.08 54.32 -1 5 0 849.94 11.58 0 5 0 249.36 3.12 1 5 0 -0.07 0.11 2 5 0 25.68 0.44 3 5 0 26.5 0.5 4 5 0 102.69 1.73 5 5 0 17.45 0.58 6 5 0 27.02 0.76 7 5 0 18.4 0.8 8 5 0 0.98 0.48 -11 6 0 5.25 0.6 -10 6 0 10.97 0.85 -9 6 0 6.57 1.21 -8 6 0 12.33 0.8 -7 6 0 175.25 3.1 -6 6 0 11.74 0.75 -5 6 0 23.03 0.56 -4 6 0 44.65 0.69 -3 6 0 98.68 1.3 -2 6 0 593.43 7.78 -1 6 0 8.56 0.22 0 6 0 33.72 0.53 1 6 0 125.39 1.7 2 6 0 9 0.41 3 6 0 458.57 6.03 4 6 0 -0.22 0.3 5 6 0 6.93 0.43 6 6 0 11.71 0.64 7 6 0 2.11 0.29 8 6 0 3.01 0.65 -10 7 0 -0.37 0.37 -9 7 0 -0.04 0.33 -8 7 0 18.81 0.57 -7 7 0 11.17 0.5 -6 7 0 6.52 0.52 -5 7 0 65.84 1.02 -4 7 0 278.58 3.48 -3 7 0 1.87 0.25 -2 7 0 28.63 0.51 -1 7 0 0.54 0.1 0 7 0 229.58 2.93 1 7 0 271.5 3.46 2 7 0 5.97 0.32 3 7 0 294.39 3.97 4 7 0 1.3 0.25 5 7 0 13.43 0.76 6 7 0 0.56 0.25 7 7 0 -0.17 0.61 -10 8 0 1.19 0.46 -9 8 0 14.92 0.56 -8 8 0 14.38 0.47 -7 8 0 4.88 0.35 -6 8 0 98.12 1.61 -5 8 0 17.55 0.53 -4 8 0 31.44 0.59 -3 8 0 57.58 1.03 -2 8 0 0.98 0.14 -1 8 0 10.51 0.53 0 8 0 1.99 0.2 1 8 0 37.77 0.75 2 8 0 14.26 0.41 3 8 0 12.53 0.77 4 8 0 0.17 0.24 5 8 0 -0.04 0.37 6 8 0 -0.05 0.45 -10 9 0 1.04 0.46 -9 9 0 10.94 0.46 -8 9 0 49.19 1.38 -7 9 0 1.98 0.28 -6 9 0 0.25 0.12 -5 9 0 3.95 0.2 -4 9 0 0.15 0.18 -3 9 0 65.93 1.09 -2 9 0 35.26 0.68 -1 9 0 -0.1 0.25 0 9 0 58.61 1.55 1 9 0 140.52 2.3 2 9 0 8.61 0.39 3 9 0 10.21 0.42 4 9 0 15.02 0.68 5 9 0 5.64 0.55 -9 10 0 3.68 0.44 -8 10 0 38.01 0.97 -7 10 0 0.64 0.26 -6 10 0 3.22 0.2 -5 10 0 17.06 0.59 -4 10 0 1.32 0.22 -3 10 0 1.23 0.24 -2 10 0 27.86 0.88 -1 10 0 0.92 0.4 0 10 0 10.48 1.48 1 10 0 28.33 1.57 2 10 0 4.28 0.28 3 10 0 20.51 1.09 4 10 0 7.21 0.56 -8 11 0 -0.18 0.39 -7 11 0 -0.22 0.25 -6 11 0 0.91 0.24 -5 11 0 1.27 0.22 -4 11 0 14.96 0.58 -3 11 0 35.06 1.13 -2 11 0 1.44 0.22 -1 11 0 8.03 0.8 0 11 0 3.45 0.32 1 11 0 19.84 1.09 2 11 0 14.54 0.73 -7 12 0 0.54 0.26 -6 12 0 0.11 0.28 -5 12 0 0.33 0.25 -4 12 0 2.93 0.35 -3 12 0 -0.06 0.24 -2 12 0 -0.07 0.43 -1 12 0 0.14 0.25 0 12 0 6.06 0.94 1 12 0 9.78 1.3 -1 -12 1 0 0.43 0 -12 1 7.41 2.1 1 -12 1 0.18 0.3 2 -12 1 -0.24 0.29 3 -12 1 -0.3 0.3 4 -12 1 10.95 0.56 5 -12 1 3.31 0.32 6 -12 1 1.26 0.29 7 -12 1 0.42 0.26 -2 -11 1 3.33 1.4 -1 -11 1 0.61 0.52 0 -11 1 3.95 0.39 1 -11 1 24.59 1.45 2 -11 1 1.61 0.24 3 -11 1 1.2 0.43 4 -11 1 21.55 1.01 5 -11 1 0.01 0.21 6 -11 1 8.14 0.45 7 -11 1 1.5 0.25 8 -11 1 2.3 0.5 -4 -10 1 0.84 0.55 -3 -10 1 0.53 0.34 -2 -10 1 35 0.79 -1 -10 1 5.08 0.37 0 -10 1 71.57 1.35 1 -10 1 32.15 0.84 2 -10 1 0.98 0.25 3 -10 1 5.07 0.48 4 -10 1 2.29 0.23 5 -10 1 0.65 0.18 6 -10 1 0.44 0.13 7 -10 1 1.3 0.22 8 -10 1 0.11 0.24 9 -10 1 2.1 0.35 -5 -9 1 0.63 0.39 -4 -9 1 37.82 1.2 -3 -9 1 0.86 0.46 -2 -9 1 1.85 0.33 -1 -9 1 146.83 2.61 0 -9 1 0.6 0.32 1 -9 1 83.43 2.02 2 -9 1 2.61 0.24 3 -9 1 3.05 0.43 4 -9 1 76.07 1.24 5 -9 1 20.79 0.49 6 -9 1 2.56 0.17 7 -9 1 -0.1 0.18 8 -9 1 4.65 0.33 9 -9 1 0.73 0.22 10 -9 1 2.24 0.52 -6 -8 1 2.93 0.53 -5 -8 1 0.92 0.28 -4 -8 1 14.86 0.67 -3 -8 1 11.22 0.69 -2 -8 1 0.78 0.14 -1 -8 1 420.93 5.59 0 -8 1 2.08 0.27 1 -8 1 1.36 0.22 2 -8 1 18.05 0.54 3 -8 1 0.33 0.32 4 -8 1 13.33 0.37 5 -8 1 78.42 1.23 6 -8 1 6.36 0.45 7 -8 1 -0.15 0.16 8 -8 1 9.64 0.58 9 -8 1 18.82 1.07 10 -8 1 4.16 0.78 -7 -7 1 12.29 1.14 -6 -7 1 11.18 0.59 -5 -7 1 23.72 0.72 -4 -7 1 29.35 0.68 -3 -7 1 3.91 0.3 -2 -7 1 167.9 2.43 -1 -7 1 264.27 3.37 0 -7 1 82.59 1.15 1 -7 1 47.09 0.75 2 -7 1 66.99 0.94 3 -7 1 -0.05 0.08 4 -7 1 279.28 3.5 5 -7 1 74.52 1.23 6 -7 1 51.78 0.92 7 -7 1 76.05 1.43 8 -7 1 1.73 0.52 9 -7 1 -0.3 0.37 10 -7 1 -0.52 0.52 -8 -6 1 3.55 0.56 -7 -6 1 2.75 0.28 -6 -6 1 28.92 0.81 -5 -6 1 0.75 0.23 -4 -6 1 51.45 1.1 -3 -6 1 88.33 1.46 -2 -6 1 8 0.25 -1 -6 1 30.81 0.53 0 -6 1 24.71 0.41 1 -6 1 140.01 1.88 2 -6 1 65.35 1.02 3 -6 1 32.06 0.52 4 -6 1 11.8 0.27 5 -6 1 98.04 1.49 6 -6 1 5.98 0.37 7 -6 1 468.83 9.08 8 -6 1 0.79 0.31 9 -6 1 3.44 0.56 10 -6 1 12.47 1.21 11 -6 1 4.99 0.58 -8 -5 1 10 0.87 -7 -5 1 2.88 0.43 -6 -5 1 26.12 0.75 -5 -5 1 5.47 0.36 -4 -5 1 90.8 1.61 -3 -5 1 134.25 1.78 -2 -5 1 155.36 2.13 -1 -5 1 59.21 0.83 0 -5 1 16.54 0.36 1 -5 1 435.7 5.36 2 -5 1 323.33 4.22 3 -5 1 175.31 2.2 4 -5 1 129.76 1.65 5 -5 1 16.17 0.35 6 -5 1 100.89 2.2 7 -5 1 751.81 25.19 8 -5 1 96.06 2.37 9 -5 1 0.2 0.33 10 -5 1 10.29 0.94 11 -5 1 16.99 1 -9 -4 1 -0.55 0.56 -8 -4 1 6.22 0.45 -7 -4 1 189.12 3.7 -6 -4 1 80.26 1.74 -5 -4 1 68.98 1.4 -4 -4 1 45.84 0.79 -3 -4 1 347.6 4.32 -2 -4 1 502.58 6.48 -1 -4 1 78.19 1.1 0 -4 1 94.8 1.75 1 -4 1 241.96 3 2 -4 1 271.13 3.52 3 -4 1 108.92 1.38 4 -4 1 38.79 0.61 5 -4 1 24.8 0.48 6 -4 1 183.06 3.67 7 -4 1 19.02 0.67 8 -4 1 9.87 0.58 9 -4 1 2.25 0.52 10 -4 1 1.91 0.42 11 -4 1 0.11 0.39 -9 -3 1 0.32 0.26 -8 -3 1 15.72 0.78 -7 -3 1 10.99 0.46 -6 -3 1 13.79 0.46 -5 -3 1 -0.02 0.12 -4 -3 1 6.16 0.29 -3 -3 1 834.22 10.72 -2 -3 1 145.85 1.85 -1 -3 1 98.98 1.32 0 -3 1 170.88 2.22 1 -3 1 148.98 1.96 2 -3 1 118.35 1.66 3 -3 1 66.43 1.01 4 -3 1 770.77 13.2 5 -3 1 220.02 4.29 6 -3 1 0.86 0.28 7 -3 1 30.72 1.32 8 -3 1 37.49 1.1 9 -3 1 0.68 0.28 10 -3 1 0.61 0.3 11 -3 1 -0.28 0.3 -10 -2 1 1.32 0.42 -9 -2 1 1.27 0.39 -8 -2 1 -0.06 0.22 -7 -2 1 2.24 0.21 -6 -2 1 1.13 0.15 -5 -2 1 0.38 0.08 -4 -2 1 164.74 2.21 -3 -2 1 1344.81 52.2 -2 -2 1 116.53 1.48 -1 -2 1 22.08 0.33 0 -2 1 47.36 1 1 -2 1 3483.09 95.52 2 -2 1 3197.36 87.02 3 -2 1 297.18 4.65 4 -2 1 229.3 5.13 5 -2 1 76.01 1.26 6 -2 1 24.94 0.48 7 -2 1 8.31 0.65 8 -2 1 43.23 0.86 9 -2 1 9.57 0.44 10 -2 1 0.01 0.14 11 -2 1 2.3 0.19 -10 -1 1 -0.14 0.23 -9 -1 1 0.01 0.22 -8 -1 1 113.22 1.86 -7 -1 1 1.22 0.16 -6 -1 1 169.82 2.16 -5 -1 1 487.73 5.97 -4 -1 1 3.2 0.19 -3 -1 1 546.1 6.63 -2 -1 1 88.11 1.18 -1 -1 1 87.06 1.21 0 -1 1 1361.08 52.37 1 -1 1 256.96 5.68 2 -1 1 188.32 2.74 3 -1 1 200.94 3.16 4 -1 1 1.8 0.21 5 -1 1 316.56 5 6 -1 1 8.35 0.25 7 -1 1 2.18 0.27 8 -1 1 35.52 0.75 9 -1 1 7.94 0.32 10 -1 1 3.52 0.2 11 -1 1 -0.07 0.26 -10 0 1 11.3 0.38 -9 0 1 24.52 0.52 -8 0 1 6.61 0.31 -7 0 1 91.03 1.46 -6 0 1 295.86 3.65 -5 0 1 42.52 0.79 -4 0 1 1052.18 20.2 -3 0 1 477.9 5.81 -2 0 1 2.21 0.08 -1 0 1 9.61 0.36 1 0 1 104.66 1.52 2 0 1 843.24 32.38 3 0 1 19.94 0.3 4 0 1 11.8 0.27 5 0 1 459.77 5.62 6 0 1 155.67 2.08 7 0 1 179.18 2.73 8 0 1 48.24 0.96 9 0 1 -0.14 0.14 10 0 1 0.38 0.23 -11 1 1 1.2 0.19 -10 1 1 2.38 0.2 -9 1 1 38.1 0.8 -8 1 1 12.69 0.45 -7 1 1 189.49 3.08 -6 1 1 171.25 2.57 -5 1 1 5.72 0.32 -4 1 1 448.53 6.52 -3 1 1 3.26 0.1 -2 1 1 1956.99 52.79 0 1 1 37.71 1.6 1 1 1 602.68 23.38 2 1 1 466.6 10.48 3 1 1 211.12 3.12 4 1 1 250.89 3.48 5 1 1 0.08 0.09 6 1 1 34.35 0.6 7 1 1 5.95 0.39 8 1 1 10.38 0.76 9 1 1 4.59 0.36 10 1 1 15 0.64 -11 2 1 5.48 0.27 -10 2 1 0.6 0.15 -9 2 1 30.19 0.7 -8 2 1 0.26 0.11 -7 2 1 203.49 3.27 -6 2 1 39.74 0.7 -5 2 1 583.42 10.01 -4 2 1 152.45 3.46 -3 2 1 4.36 0.13 -2 2 1 436.15 9.7 -1 2 1 785.05 21.43 0 2 1 3250.43 89.34 1 2 1 3379.52 94.83 2 2 1 87.39 1.9 3 2 1 17.09 0.39 4 2 1 284.19 3.97 5 2 1 1.24 0.19 6 2 1 6.09 0.32 7 2 1 67.44 1.29 8 2 1 35.11 0.81 9 2 1 -0.19 0.6 10 2 1 6.01 0.6 -11 3 1 2.71 0.48 -10 3 1 1.85 0.37 -9 3 1 -0.03 0.22 -8 3 1 1 0.24 -7 3 1 0.37 0.25 -6 3 1 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-4 8 16 6.79 0.58 -3 8 16 5.29 0.61 -2 8 16 9.55 0.84 -1 8 16 -0.03 0.39 -2 -7 17 10.44 1.61 -1 -7 17 0.66 0.57 0 -7 17 3.56 1.05 1 -7 17 1.14 0.38 2 -7 17 34.31 3.12 3 -7 17 6.29 0.95 -3 -6 17 0.22 0.34 -2 -6 17 0.22 0.35 -1 -6 17 0.73 0.38 0 -6 17 5.21 0.48 1 -6 17 0.78 0.46 2 -6 17 4.56 0.4 3 -6 17 3.99 0.53 4 -6 17 0.93 0.46 -4 -5 17 1.15 0.39 -3 -5 17 0.58 0.35 -2 -5 17 0.94 0.26 -1 -5 17 4.17 0.58 0 -5 17 19.87 0.7 1 -5 17 9.45 0.66 2 -5 17 -0.03 0.24 3 -5 17 2.31 0.36 4 -5 17 -0.38 0.87 5 -5 17 6.58 0.64 -5 -4 17 3.33 0.37 -4 -4 17 1.38 0.39 -3 -4 17 2.51 0.39 -2 -4 17 0.3 0.49 -1 -4 17 11.33 0.45 0 -4 17 0.09 0.24 1 -4 17 0.03 0.31 2 -4 17 2.73 0.3 3 -4 17 2.15 0.28 4 -4 17 5.35 0.43 5 -4 17 0.45 0.43 -6 -3 17 7.72 0.61 -5 -3 17 11.55 0.63 -4 -3 17 6.24 0.35 -3 -3 17 0.69 0.23 -2 -3 17 0.25 0.33 -1 -3 17 2.84 0.32 0 -3 17 -0.08 0.14 1 -3 17 1.56 0.29 2 -3 17 0.55 0.39 3 -3 17 2.77 0.37 4 -3 17 10.71 0.7 5 -3 17 -0.24 0.49 -6 -2 17 9.73 0.86 -5 -2 17 0.71 0.35 -4 -2 17 0.84 0.31 -3 -2 17 0.81 0.4 -2 -2 17 0.56 0.26 -1 -2 17 3.75 0.31 0 -2 17 3.11 0.42 1 -2 17 9.85 0.38 2 -2 17 42.11 0.92 3 -2 17 5.8 0.4 4 -2 17 14.11 0.51 5 -2 17 4.15 0.53 -7 -1 17 2.6 0.4 -6 -1 17 7.09 0.49 -5 -1 17 2.52 0.26 -4 -1 17 7.44 0.44 -3 -1 17 10.27 0.65 -2 -1 17 1.35 0.25 -1 -1 17 0.85 0.26 0 -1 17 2.2 0.24 1 -1 17 1.31 0.21 2 -1 17 13.71 0.52 3 -1 17 -0.03 0.18 4 -1 17 5.89 0.5 5 -1 17 57.82 1.58 -7 0 17 -0.15 0.43 -6 0 17 4.02 0.49 -5 0 17 0.57 0.22 -4 0 17 0.3 0.23 -3 0 17 28.81 0.76 -2 0 17 1.63 0.24 -1 0 17 16.66 0.64 0 0 17 2.51 0.31 1 0 17 1.36 0.17 2 0 17 -0.08 0.17 3 0 17 31.36 1.13 4 0 17 4.1 0.27 5 0 17 3.62 0.56 -7 1 17 0.23 0.52 -6 1 17 0.92 0.22 -5 1 17 0.41 0.27 -4 1 17 13.33 0.57 -3 1 17 12.21 0.75 -2 1 17 109.64 2.12 -1 1 17 0.43 0.28 0 1 17 2.43 0.29 1 1 17 0.15 0.24 2 1 17 3.63 0.3 3 1 17 3.13 0.31 4 1 17 -0.1 0.66 5 1 17 9.08 1.34 -7 2 17 2.11 0.4 -6 2 17 0.72 0.22 -5 2 17 17.19 0.78 -4 2 17 2.11 0.3 -3 2 17 2.57 0.34 -2 2 17 6.23 0.44 -1 2 17 10.28 0.46 0 2 17 1.29 0.24 1 2 17 0.04 0.28 2 2 17 5.35 0.37 3 2 17 3.05 0.33 4 2 17 0.17 0.54 -7 3 17 -0.31 0.31 -6 3 17 0.04 0.25 -5 3 17 0.11 0.39 -4 3 17 46.45 1.04 -3 3 17 1.07 0.24 -2 3 17 38.2 1.11 -1 3 17 67.61 1.32 0 3 17 3.34 0.4 1 3 17 1.03 0.81 2 3 17 2.27 0.35 3 3 17 5.79 0.41 4 3 17 6.02 1.34 -7 4 17 4.77 0.61 -6 4 17 4.49 0.43 -5 4 17 8.26 0.48 -4 4 17 6.18 0.54 -3 4 17 5.65 0.34 -2 4 17 -0.22 0.22 -1 4 17 22.72 0.94 0 4 17 3.39 0.31 1 4 17 0.11 0.26 2 4 17 0.31 0.27 3 4 17 -0.56 0.61 -7 5 17 3.84 0.51 -6 5 17 9.15 0.72 -5 5 17 15.99 0.62 -4 5 17 3.17 0.38 -3 5 17 -0.31 0.31 -2 5 17 0.39 0.22 -1 5 17 2.15 0.49 0 5 17 -0.05 0.44 1 5 17 -0.04 0.23 2 5 17 6.4 0.84 -6 6 17 0.56 0.65 -5 6 17 1.35 0.44 -4 6 17 0.04 0.23 -3 6 17 0.83 0.25 -2 6 17 6.67 0.57 -1 6 17 0.88 0.31 0 6 17 0.85 0.29 1 6 17 0.09 0.38 -5 7 17 6.41 0.7 -4 7 17 1.88 0.41 -3 7 17 11.73 0.69 -2 7 17 1.45 0.33 -1 7 17 4.58 0.57 0 7 17 0.09 0.34 -2 -6 18 1.19 0.53 -1 -6 18 -0.24 0.82 0 -6 18 1.59 0.44 1 -6 18 0.26 0.34 2 -6 18 -0.34 0.59 3 -6 18 0.45 0.5 -3 -5 18 6.41 0.52 -2 -5 18 28.88 1.23 -1 -5 18 1.27 0.4 0 -5 18 0.75 0.67 1 -5 18 -0.11 0.46 2 -5 18 4.29 0.48 3 -5 18 0.12 0.52 4 -5 18 0.58 0.42 -4 -4 18 0.22 0.64 -3 -4 18 -0.22 0.47 -2 -4 18 2.92 0.31 -1 -4 18 1.04 0.64 0 -4 18 1.39 0.62 1 -4 18 0.75 0.46 2 -4 18 9.13 0.55 3 -4 18 0.06 0.31 4 -4 18 2.2 0.52 -5 -3 18 21.37 0.97 -4 -3 18 0.54 0.62 -3 -3 18 -0.02 0.41 -2 -3 18 0.17 0.42 -1 -3 18 6.73 0.82 0 -3 18 3.4 0.28 1 -3 18 -0.17 0.17 2 -3 18 6.5 0.47 3 -3 18 1.32 0.4 4 -3 18 1.58 0.45 5 -3 18 0.35 0.52 -6 -2 18 -0.09 0.37 -5 -2 18 2.58 0.32 -4 -2 18 22.64 0.91 -3 -2 18 6.7 0.43 -2 -2 18 3.16 0.35 -1 -2 18 25.21 0.7 0 -2 18 4.11 0.29 1 -2 18 18.05 0.61 2 -2 18 1.44 0.28 3 -2 18 6.04 1.07 4 -2 18 2.41 0.48 5 -2 18 1.07 0.46 -6 -1 18 0.79 0.36 -5 -1 18 19.03 0.69 -4 -1 18 50.31 1.34 -3 -1 18 4.7 0.56 -2 -1 18 0.59 0.28 -1 -1 18 11.3 0.74 0 -1 18 0.8 0.49 1 -1 18 10.91 0.49 2 -1 18 11.87 0.6 3 -1 18 3.5 0.32 4 -1 18 2.48 1.3 5 -1 18 0.87 0.43 -6 0 18 3.05 0.44 -5 0 18 1.45 0.24 -4 0 18 8.69 0.53 -3 0 18 0.8 0.23 -2 0 18 107.46 1.92 -1 0 18 17.85 0.68 0 0 18 13.11 0.52 1 0 18 10.07 0.53 2 0 18 0.6 0.49 3 0 18 4.33 0.61 4 0 18 0.17 0.3 -7 1 18 4.66 0.51 -6 1 18 0.41 0.34 -5 1 18 2.75 0.29 -4 1 18 0.28 0.28 -3 1 18 8.1 0.47 -2 1 18 8.36 0.55 -1 1 18 0.32 0.25 0 1 18 -0.23 0.23 1 1 18 -0.2 0.2 2 1 18 0.01 0.28 3 1 18 1.16 0.34 4 1 18 0.84 0.35 -7 2 18 54.16 1.69 -6 2 18 0.46 0.34 -5 2 18 5.45 0.35 -4 2 18 1.17 0.25 -3 2 18 0.14 0.23 -2 2 18 23.77 0.73 -1 2 18 2.69 0.31 0 2 18 4.15 0.32 1 2 18 -0.32 0.32 2 2 18 4.78 0.39 3 2 18 -0.17 0.26 4 2 18 0.37 0.29 -7 3 18 20.71 2.08 -6 3 18 4.72 0.49 -5 3 18 1.2 0.23 -4 3 18 42.77 0.97 -3 3 18 63.17 1.3 -2 3 18 33.29 0.82 -1 3 18 0.07 0.25 0 3 18 2.79 0.56 1 3 18 5.91 0.4 2 3 18 0.73 0.77 3 3 18 0.05 1.32 -6 4 18 6.43 0.67 -5 4 18 22.12 0.96 -4 4 18 0.54 0.24 -3 4 18 19.79 0.67 -2 4 18 1.92 0.27 -1 4 18 4.05 0.35 0 4 18 0.03 0.24 1 4 18 1.18 0.27 2 4 18 -0.2 0.54 -6 5 18 1 1 -5 5 18 3.88 0.53 -4 5 18 12.12 0.66 -3 5 18 1.93 0.32 -2 5 18 13.36 0.85 -1 5 18 4.15 0.35 0 5 18 0.11 0.44 1 5 18 0.76 0.3 -5 6 18 18.91 1.23 -4 6 18 0.18 0.36 -3 6 18 10.8 0.9 -2 6 18 8.87 0.87 -1 6 18 16.4 0.7 0 6 18 0.25 0.3 -2 -5 19 3.12 0.42 -1 -5 19 3.27 0.54 0 -5 19 0 1.19 1 -5 19 -0.05 1.44 2 -5 19 1.06 0.47 -3 -4 19 1.96 0.35 -2 -4 19 4.87 0.61 -1 -4 19 0.46 0.34 0 -4 19 0.68 0.37 1 -4 19 1.39 0.34 2 -4 19 0.22 0.33 3 -4 19 0.72 0.46 -4 -3 19 3.66 1.12 -3 -3 19 -0.06 0.45 -2 -3 19 0.6 0.46 -1 -3 19 0.62 0.24 0 -3 19 13.46 0.63 1 -3 19 0.69 0.36 2 -3 19 1.57 0.35 3 -3 19 -0.42 0.61 -5 -2 19 0.52 0.4 -4 -2 19 0.2 0.28 -3 -2 19 0.2 0.27 -2 -2 19 0.25 0.22 -1 -2 19 1.62 0.41 0 -2 19 24.46 1.25 1 -2 19 4.07 0.58 2 -2 19 5.65 0.72 3 -2 19 0.88 0.42 4 -2 19 6.78 0.64 -5 -1 19 15.66 0.9 -4 -1 19 29.52 1.55 -3 -1 19 -0.28 0.28 -2 -1 19 0.85 0.33 -1 -1 19 3.08 1.59 0 -1 19 23.74 0.92 1 -1 19 4.45 0.36 2 -1 19 14.4 0.58 3 -1 19 19.51 0.85 4 -1 19 0.74 0.49 -6 0 19 1.87 0.46 -5 0 19 5.46 0.91 -4 0 19 9.86 0.58 -3 0 19 14.74 0.62 -2 0 19 30.71 1.4 -1 0 19 0.08 0.33 0 0 19 1.01 0.26 1 0 19 15.9 0.7 2 0 19 23.03 0.94 3 0 19 1.98 0.34 -6 1 19 8.03 1.21 -5 1 19 0.16 0.36 -4 1 19 0.07 0.24 -3 1 19 42.59 1.22 -2 1 19 0 0.51 -1 1 19 8.79 0.52 0 1 19 0.22 0.26 1 1 19 0.97 0.27 2 1 19 8.44 0.7 3 1 19 1.5 0.31 -6 2 19 1.23 0.41 -5 2 19 1.51 0.37 -4 2 19 1.23 0.25 -3 2 19 0.74 0.29 -2 2 19 34.45 1.07 -1 2 19 12.8 0.89 0 2 19 2.66 0.37 1 2 19 1.56 0.38 2 2 19 0.39 0.41 3 2 19 0.17 0.37 -6 3 19 4.29 0.58 -5 3 19 0.04 0.39 -4 3 19 1.08 0.29 -3 3 19 12.1 0.72 -2 3 19 14.16 1.12 -1 3 19 1.5 0.29 0 3 19 -0.25 0.46 1 3 19 1.06 0.34 2 3 19 0.18 0.3 -5 4 19 5.54 0.55 -4 4 19 3.83 0.42 -3 4 19 9.36 0.57 -2 4 19 8.24 0.51 -1 4 19 1.17 0.46 0 4 19 0.23 0.51 1 4 19 1.28 0.65 -4 5 19 16.88 0.99 -3 5 19 1.6 0.34 -2 5 19 9.12 0.62 -1 5 19 36.26 1.53 0 5 19 1.6 0.68 -2 -4 20 1.73 0.69 -1 -4 20 2.81 0.36 0 -4 20 0.1 0.84 1 -4 20 0.17 0.43 -3 -3 20 0.36 0.66 -2 -3 20 9.35 1.25 -1 -3 20 0.34 0.33 0 -3 20 1.75 0.56 1 -3 20 0.08 0.7 2 -3 20 -0.12 0.42 -4 -2 20 1 0.34 -3 -2 20 2.16 0.36 -2 -2 20 -0.11 0.34 -1 -2 20 -0.03 0.39 0 -2 20 6.4 2.38 1 -2 20 0.73 0.41 2 -2 20 0.42 0.66 -4 -1 20 2.06 0.41 -3 -1 20 2.58 0.64 -2 -1 20 0.78 0.37 -1 -1 20 0.06 0.48 0 -1 20 0.53 0.28 1 -1 20 0.83 0.64 2 -1 20 4.67 0.67 -4 0 20 -0.11 0.28 -3 0 20 0.27 0.32 -2 0 20 8.96 0.82 -1 0 20 0.61 0.69 0 0 20 5.58 0.88 1 0 20 1.87 0.32 2 0 20 2.9 0.62 -5 1 20 0.6 0.43 -4 1 20 2.11 0.74 -3 1 20 14.18 0.67 -2 1 20 1.01 0.31 -1 1 20 0.21 0.52 0 1 20 -0.05 0.25 1 1 20 2.65 0.54 2 1 20 0.35 0.43 -5 2 20 0.05 0.4 -4 2 20 1 0.42 -3 2 20 1.62 0.32 -2 2 20 0.42 0.3 -1 2 20 19.55 0.87 0 2 20 0.33 0.72 1 2 20 -0.18 0.39 -4 3 20 19.77 0.98 -3 3 20 2.49 0.41 -2 3 20 26.94 1.26 -1 3 20 1.03 0.3 0 3 20 5.67 0.65 -3 4 20 5.01 0.6 -2 4 20 3.22 0.38 -1 4 20 9.82 0.63 -1 -2 21 1.17 0.32 0 -2 21 1.04 0.45 -2 -1 21 -0.09 0.31 -1 -1 21 0.21 0.33 0 -1 21 1.9 0.79 -3 0 21 14.47 0.99 -2 0 21 1.72 0.3 -1 0 21 1.34 0.35 0 0 21 2.66 0.73 -3 1 21 0.95 0.31 -2 1 21 1.12 0.35 -1 1 21 6.55 0.86 0 1 21 3.69 0.59 -2 2 21 14.3 0.83 -1 2 21 0.75 0.57 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 C19 C2 C10 118.47(10) . . ? N2 C2 C10 122.43(10) . . ? N2 C2 C19 119.10(10) . . ? C23 N3 C16 108.69(10) . . ? C1 N3 C16 125.69(13) . . ? C1 N3 C23 125.40(13) . . ? C26 C5 C16 119.17(12) . . ? C27 C5 C16 106.60(11) . . ? C27 C5 C26 134.14(11) . . ? C10 C9 H9 119.28(6) . . ? C15 C9 H9 119.28(6) . . ? C15 C9 C10 121.44(10) . . ? C9 C10 C2 120.27(10) . . ? H10 C10 C2 119.86(7) . . ? H10 C10 C9 119.86(6) . . ? C15 C12 H12 119.14(7) . . ? C19 C12 H12 119.14(7) . . ? C19 C12 C15 121.72(11) . . ? C12 C15 C9 117.25(10) . . ? C4 C15 C9 121.69(10) . . ? C4 C15 C12 121.05(10) . . ? C5 C16 N3 109.12(12) . . ? C31 C16 N3 129.39(13) . . ? C31 C16 C5 121.46(14) . . ? C34 C18 C20 119.24(12) . . ? C13 C18 C20 123.42(10) . . ? C13 C18 C34 117.29(12) . . ? C12 C19 C2 120.63(10) . . ? H19 C19 C2 119.69(6) . . ? H19 C19 C12 119.69(7) . . ? H20 C20 C18 120.17(7) . . ? C27 C20 C18 119.67(10) . . ? C27 C20 H20 120.17(7) . . ? C27 C23 N3 109.24(12) . . ? C30 C23 N3 129.31(11) . . ? C30 C23 C27 121.40(12) . . ? H26 C26 C5 120.42(7) . . ? C25 C26 C5 119.16(13) . . ? C25 C26 H26 120.42(9) . . ? C20 C27 C5 133.97(10) . . ? C23 C27 C5 106.32(10) . . ? C23 C27 C20 119.56(12) . . ? H30 C30 C23 121.13(7) . . ? C34 C30 C23 117.74(11) . . ? C34 C30 H30 121.13(8) . . ? C30 C34 C18 122.33(13) . . ? H34 C34 C18 118.84(8) . . ? H34 C34 C30 118.84(8) . . ? C3 C4 C15 125.18(11) . . ? H4 C4 C15 112.9(9) . . ? H4 C4 C3 122.0(9) . . ? C21 C7 N2 120.19(11) . . ? C8 C7 N2 120.21(11) . . ? C8 C7 C21 119.60(11) . . ? C7 N2 C2 117.77(9) . . ? C6 N2 C2 122.76(9) . . ? C6 N2 C7 119.38(9) . . ? C28 C22 H22 120.27(9) . . ? C6 C22 H22 120.27(7) . . ? C6 C22 C28 119.45(13) . . ? H1a C1 N3 109.5 . . ? H1b C1 N3 109.5 . . ? H1b C1 H1a 109.5 . . ? H1c C1 N3 109.5 . . ? H1c C1 H1a 109.5 . . ? H1c C1 H1b 109.5 . . ? C21 C17 H17 119.44(9) . . ? C14 C17 H17 119.44(8) . . ? C14 C17 C21 121.12(14) . . ? H25 C25 C26 119.57(9) . . ? C37 C25 C26 120.85(16) . . ? C37 C25 H25 119.57(10) . . ? C28 C32 C29 119.22(13) . . ? H32 C32 C29 112.8(12) . . ? H32 C32 C28 127.9(12) . . ? H31 C31 C16 121.18(9) . . ? C37 C31 C16 117.64(14) . . ? C37 C31 H31 121.18(9) . . ? C8 C11 H11 119.69(9) . . ? C14 C11 H11 119.69(8) . . ? C14 C11 C8 120.62(14) . . ? C17 C21 C7 119.04(13) . . ? H21 C21 C7 120.48(7) . . ? H21 C21 C17 120.48(9) . . ? C31 C37 C25 121.70(15) . . ? H37 C37 C25 119.15(10) . . ? H37 C37 C31 119.15(9) . . ? C13 C3 C4 123.21(11) . . ? H3 C3 C4 117.4(9) . . ? H3 C3 C13 119.4(9) . . ? O6 C13 C18 120.55(11) . . ? C3 C13 C18 118.53(11) . . ? C3 C13 O6 120.92(12) . . ? C11 C8 C7 119.98(13) . . ? H8 C8 C7 118.0(11) . . ? H8 C8 C11 122.0(11) . . ? H29 C29 C32 119.69(9) . . ? C24 C29 C32 120.61(14) . . ? C24 C29 H29 119.69(9) . . ? C32 C28 C22 121.12(14) . . ? H28 C28 C22 119.44(9) . . ? H28 C28 C32 119.44(9) . . ? C11 C14 C17 119.64(12) . . ? H14 C14 C17 120.18(8) . . ? H14 C14 C11 120.18(8) . . ? H24 C24 C29 119.66(9) . . ? C6 C24 C29 120.69(13) . . ? C6 C24 H24 119.66(7) . . ? C22 C6 N2 121.26(10) . . ? C24 C6 N2 119.85(11) . . ? C24 C6 C22 118.86(11) . . ? 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 C2 C10 1.3909(16) . ? C2 C19 1.3951(15) . ? C2 N2 1.4112(13) . ? N3 C16 1.3802(18) . ? N3 C23 1.3768(17) . ? N3 C1 1.4540(15) . ? C5 C16 1.4150(16) . ? C5 C26 1.3911(18) . ? C5 C27 1.4372(18) . ? C9 H9 0.9300 . ? C9 C10 1.3889(16) . ? C9 C15 1.3922(15) . ? C10 H10 0.9300 . ? C12 H12 0.9300 . ? C12 C15 1.3966(16) . ? C12 C19 1.3715(15) . ? C15 C4 1.4655(15) . ? C16 C31 1.389(2) . ? C18 C20 1.3887(17) . ? C18 C34 1.4134(16) . ? C18 C13 1.4910(18) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C20 C27 1.3914(16) . ? C23 C27 1.4184(15) . ? C23 C30 1.388(2) . ? C26 H26 0.9300 . ? C26 C25 1.375(2) . ? C30 H30 0.9300 . ? C30 C34 1.376(2) . ? C34 H34 0.9300 . ? O6 C13 1.2261(16) . ? C4 C3 1.3278(17) . ? C4 H4 1.005(15) . ? C7 N2 1.4280(13) . ? C7 C21 1.3841(18) . ? C7 C8 1.3787(17) . ? N2 C6 1.4095(15) . ? C22 H22 0.9300 . ? C22 C28 1.389(2) . ? C22 C6 1.3917(17) . ? C1 H1a 0.9600 . ? C1 H1b 0.9600 . ? C1 H1c 0.9600 . ? C17 H17 0.9300 . ? C17 C21 1.3890(19) . ? C17 C14 1.366(2) . ? C25 H25 0.9300 . ? C25 C37 1.391(2) . ? C32 C29 1.372(3) . ? C32 C28 1.380(3) . ? C32 H32 1.03(2) . ? C31 H31 0.9300 . ? C31 C37 1.375(2) . ? C11 H11 0.9300 . ? C11 C8 1.3872(19) . ? C11 C14 1.357(2) . ? C21 H21 0.9300 . ? C37 H37 0.9300 . ? C3 C13 1.4765(16) . ? C3 H3 1.022(16) . ? C8 H8 0.876(18) . ? C29 H29 0.9300 . ? C29 C24 1.3766(19) . ? C28 H28 0.9300 . ? C14 H14 0.9300 . ? C24 H24 0.9300 . ? C24 C6 1.3929(17) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C10 C9 C15 -0.12(14) . . . . ? C2 C19 C12 C15 0.42(15) . . . . ? C2 N2 C7 C21 53.34(13) . . . . ? C2 N2 C7 C8 -126.64(11) . . . . ? C2 N2 C6 C22 35.08(15) . . . . ? C2 N2 C6 C24 -146.83(13) . . . . ? N3 C16 C5 C26 178.36(11) . . . . ? N3 C16 C5 C27 1.27(11) . . . . ? N3 C16 C31 C37 -177.88(16) . . . . ? N3 C23 C27 C5 -0.59(11) . . . . ? N3 C23 C27 C20 -176.77(10) . . . . ? N3 C23 C30 C34 174.94(15) . . . . ? C5 C16 C31 C37 0.21(15) . . . . ? C5 C26 C25 C37 -0.95(17) . . . . ? C5 C27 C20 C18 -173.77(14) . . . . ? C5 C27 C23 C30 177.27(10) . . . . ? C9 C15 C12 C19 -4.09(13) . . . . ? C9 C15 C4 C3 163.98(12) . . . . ? C12 C15 C4 C3 -14.42(14) . . . . ? C15 C4 C3 C13 -177.90(11) . . . . ? C16 C31 C37 C25 -0.72(17) . . . . ? C18 C20 C27 C23 1.12(13) . . . . ? C18 C34 C30 C23 1.68(15) . . . . ? C18 C13 C3 C4 -179.29(11) . . . . ? C20 C27 C23 C30 1.10(13) . . . . ? C26 C25 C37 C31 1.1(2) . . . . ? O6 C13 C3 C4 0.43(15) . . . . ? C7 N2 C6 C22 -141.36(11) . . . . ? C7 N2 C6 C24 36.73(14) . . . . ? C7 C21 C17 C14 -0.98(16) . . . . ? C7 C8 C11 C14 -0.95(15) . . . . ? N2 C6 C22 C28 179.98(13) . . . . ? N2 C6 C24 C29 -179.42(14) . . . . ? C22 C28 C32 C29 -1.04(18) . . . . ? C22 C6 C24 C29 -1.28(14) . . . . ? C17 C14 C11 C8 0.87(18) . . . . ? C32 C29 C24 C6 -0.49(18) . . . . ?