#------------------------------------------------------------------------------ #$Date: 2021-03-05 03:21:00 +0200 (Fri, 05 Mar 2021) $ #$Revision: 262494 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127767.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_7127767 loop_ _publ_author_name 'Wang, Sisi' 'Wang, Zhaoli' 'Gao, Hu' 'Jiang, Liang' 'Liu, Hui' 'Wu, Fan' 'Zhao, Yue' 'Chan, Kin Shing' 'Shen, Zhen' _publ_section_title ; Highly regioselective palladium-catalyzed domino reaction for post-functionalization of BODIPY. ; _journal_issue 14 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 1758 _journal_page_last 1761 _journal_paper_doi 10.1039/d0cc08163a _journal_volume 57 _journal_year 2021 _chemical_formula_sum 'C46 H35 B F2 N2' _chemical_formula_weight 664.57 _chemical_name_systematic 1a _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-01-04 deposited with the CCDC. 2021-01-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.247(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.3636(17) _cell_length_b 13.1822(17) _cell_length_c 22.280(3) _cell_measurement_reflns_used 8234 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 27.51 _cell_measurement_theta_min 2.28 _cell_volume 3573.3(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0494 _diffrn_reflns_av_unetI/netI 0.0505 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 20675 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.009 _diffrn_reflns_theta_max 25.009 _diffrn_reflns_theta_min 2.278 _exptl_absorpt_coefficient_mu 0.078 _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.235 _exptl_crystal_description block _exptl_crystal_F_000 1392 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.198 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 6282 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.973 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+1.7325P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1236 _refine_ls_wR_factor_ref 0.1378 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4804 _reflns_number_total 6282 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc08163a2.cif _cod_data_source_block 20180510SZ_WSS_0m_a _cod_depositor_comments 'Adding full bibliography for 7127767--7127769.cif.' _cod_original_cell_volume 3573.2(8) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7127767 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.983 _shelx_estimated_absorpt_t_max 0.987 _shelx_res_file ; TITL 20180510SZ_WSS_0m_a.res in P2(1)/n 20180510SZ_WSS_0m_a.res created by SHELXL-2018/3 at 15:34:30 on 25-May-2018 CELL 0.71073 12.3636 13.1822 22.2798 90.000 100.247 90.000 ZERR 4.000 0.0017 0.0017 0.0030 0.000 0.003 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H B F N UNIT 184 140 4 8 8 L.S. 10 OMIT -3 50.02 ACTA BOND $H SIZE .22 .18 .17 FMAP 2 PLAN 20 LIST 6 TEMP -120 WGHT 0.070900 1.732500 FVAR 0.51802 B1 3 0.191379 0.676312 0.701032 11.00000 0.02984 0.02626 = 0.05880 -0.01145 0.01763 -0.00117 C1 1 0.618734 0.370229 0.649091 11.00000 0.02523 0.02038 = 0.04153 -0.00504 0.00564 0.00055 AFIX 43 H1 2 0.611626 0.370651 0.605928 11.00000 -1.20000 AFIX 0 C2 1 0.721791 0.364791 0.684706 11.00000 0.02505 0.02371 = 0.06111 -0.00656 0.00426 0.00384 AFIX 43 H2 2 0.785125 0.362732 0.666048 11.00000 -1.20000 AFIX 0 C3 1 0.733177 0.362323 0.747629 11.00000 0.03066 0.02872 = 0.06295 -0.00241 -0.01365 0.00595 AFIX 43 H3 2 0.804275 0.357833 0.772074 11.00000 -1.20000 AFIX 0 C4 1 0.641435 0.366371 0.774910 11.00000 0.04898 0.03462 = 0.03772 0.00070 -0.00619 0.00376 AFIX 43 H4 2 0.649218 0.364239 0.818087 11.00000 -1.20000 AFIX 0 C5 1 0.538192 0.373539 0.739201 11.00000 0.03388 0.02770 = 0.03910 -0.00124 0.00586 0.00187 AFIX 43 H5 2 0.475212 0.377458 0.758082 11.00000 -1.20000 AFIX 0 C6 1 0.525391 0.375089 0.675305 11.00000 0.02584 0.01357 = 0.03327 -0.00274 0.00390 0.00064 C7 1 0.479179 0.180219 0.543772 11.00000 0.03337 0.02921 = 0.04674 -0.00970 0.01046 -0.00440 AFIX 43 H7 2 0.441466 0.216952 0.509691 11.00000 -1.20000 AFIX 0 C8 1 0.557907 0.108558 0.535556 11.00000 0.03787 0.04376 = 0.06499 -0.02484 0.02113 -0.00489 AFIX 43 H8 2 0.574507 0.097059 0.496089 11.00000 -1.20000 AFIX 0 C9 1 0.611996 0.054044 0.585080 11.00000 0.03042 0.03179 = 0.08917 -0.02024 0.01425 0.00423 AFIX 43 H9 2 0.666366 0.005615 0.579696 11.00000 -1.20000 AFIX 0 C10 1 0.586876 0.070109 0.642226 11.00000 0.03070 0.02573 = 0.07050 -0.00702 0.00148 0.00257 AFIX 43 H10 2 0.622568 0.031238 0.675904 11.00000 -1.20000 AFIX 0 C11 1 0.509556 0.142923 0.650842 11.00000 0.02874 0.02289 = 0.05152 -0.00539 0.00605 -0.00110 AFIX 43 H11 2 0.493858 0.154670 0.690479 11.00000 -1.20000 AFIX 0 C12 1 0.455285 0.198472 0.601507 11.00000 0.02182 0.01893 = 0.04470 -0.00764 0.00623 -0.00491 C13 1 0.172382 0.159817 0.495971 11.00000 0.04192 0.05326 = 0.04630 -0.01846 0.00887 -0.00744 AFIX 43 H13 2 0.165936 0.220117 0.472251 11.00000 -1.20000 AFIX 0 C14 1 0.131272 0.068436 0.469644 11.00000 0.05145 0.08108 = 0.06474 -0.04496 0.01202 -0.01580 AFIX 43 H14 2 0.097195 0.066616 0.427931 11.00000 -1.20000 AFIX 0 C15 1 0.139862 -0.018702 0.503726 11.00000 0.05381 0.04837 = 0.11796 -0.04984 0.02225 -0.01625 AFIX 43 H15 2 0.109902 -0.080359 0.485947 11.00000 -1.20000 AFIX 0 C16 1 0.191454 -0.016895 0.563201 11.00000 0.05383 0.02932 = 0.11230 -0.01926 0.00735 -0.00651 AFIX 43 H16 2 0.199024 -0.077786 0.586378 11.00000 -1.20000 AFIX 0 C17 1 0.232985 0.073462 0.590075 11.00000 0.04161 0.02472 = 0.07424 -0.00961 0.00568 -0.00410 AFIX 43 H17 2 0.268664 0.074126 0.631522 11.00000 -1.20000 AFIX 0 C18 1 0.222484 0.162560 0.556573 11.00000 0.02140 0.02868 = 0.04724 -0.01262 0.00833 -0.00165 C19 1 0.005216 0.247462 0.607386 11.00000 0.02858 0.03753 = 0.02839 0.00266 0.00086 -0.00516 AFIX 43 H19 2 0.044212 0.209152 0.640406 11.00000 -1.20000 AFIX 0 C20 1 -0.107637 0.234385 0.589660 11.00000 0.03090 0.04060 = 0.03288 -0.00156 0.00741 -0.01145 AFIX 43 H20 2 -0.145095 0.187243 0.610897 11.00000 -1.20000 AFIX 0 C21 1 -0.165546 0.288531 0.542002 11.00000 0.02206 0.04077 = 0.03774 -0.00554 0.00218 -0.00438 AFIX 43 H21 2 -0.242365 0.278268 0.529779 11.00000 -1.20000 AFIX 0 C22 1 -0.111189 0.357866 0.512089 11.00000 0.02851 0.05042 = 0.05192 0.01893 -0.00208 0.00365 AFIX 43 H22 2 -0.150645 0.396580 0.479398 11.00000 -1.20000 AFIX 0 C23 1 0.001223 0.371265 0.529648 11.00000 0.03234 0.03743 = 0.05164 0.01527 0.01075 -0.00038 AFIX 43 H23 2 0.038117 0.419300 0.508704 11.00000 -1.20000 AFIX 0 C24 1 0.060581 0.315961 0.577100 11.00000 0.02388 0.02079 = 0.02972 -0.00608 0.00447 -0.00038 C25 1 0.332072 0.446077 0.643782 11.00000 0.02241 0.01863 = 0.02893 -0.00112 0.00583 -0.00070 C26 1 0.410968 0.369783 0.640163 11.00000 0.02246 0.02057 = 0.03011 0.00098 0.00773 -0.00020 C27 1 0.373508 0.279090 0.609759 11.00000 0.02415 0.01999 = 0.03249 -0.00155 0.00682 0.00005 C28 1 0.260436 0.261039 0.586742 11.00000 0.02635 0.02140 = 0.03219 -0.00324 0.00555 -0.00092 C29 1 0.181288 0.332629 0.595712 11.00000 0.02442 0.02220 = 0.03082 -0.00056 0.00470 -0.00140 C30 1 0.219336 0.423825 0.624767 11.00000 0.02231 0.02138 = 0.03076 0.00025 0.00592 0.00038 C31 1 0.159118 0.506557 0.643338 11.00000 0.01969 0.02389 = 0.03955 -0.00029 0.00641 -0.00201 AFIX 43 H31 2 0.081253 0.509832 0.638188 11.00000 -1.20000 AFIX 0 C32 1 0.336510 0.550019 0.666858 11.00000 0.01970 0.02221 = 0.02983 -0.00325 0.00488 0.00128 C33 1 0.438437 0.606026 0.544483 11.00000 0.03700 0.05190 = 0.03062 0.00166 0.00044 -0.00351 AFIX 137 H33A 2 0.462958 0.608725 0.505036 11.00000 -1.50000 H33B 2 0.392370 0.665214 0.548630 11.00000 -1.50000 H33C 2 0.395845 0.543908 0.546842 11.00000 -1.50000 AFIX 0 C34 1 0.849149 0.594050 0.611675 11.00000 0.03482 0.05642 = 0.07713 0.00214 0.02324 0.00243 AFIX 137 H34A 2 0.897388 0.646147 0.633489 11.00000 -1.50000 H34B 2 0.845367 0.602484 0.567649 11.00000 -1.50000 H34C 2 0.878502 0.526691 0.624033 11.00000 -1.50000 AFIX 0 C35 1 0.608233 0.628797 0.768833 11.00000 0.03489 0.03286 = 0.03242 -0.00589 -0.00272 0.00233 AFIX 137 H35A 2 0.677549 0.608894 0.794738 11.00000 -1.50000 H35B 2 0.548926 0.584747 0.777355 11.00000 -1.50000 H35C 2 0.591419 0.699423 0.777386 11.00000 -1.50000 AFIX 0 C36 1 0.537089 0.606379 0.595152 11.00000 0.02834 0.02284 = 0.02943 -0.00131 0.00511 -0.00145 C37 1 0.642877 0.602305 0.581812 11.00000 0.03570 0.03057 = 0.03560 -0.00171 0.01419 -0.00159 AFIX 43 H37 2 0.651499 0.597847 0.540366 11.00000 -1.20000 AFIX 0 C38 1 0.735988 0.604518 0.626786 11.00000 0.02495 0.02810 = 0.04995 -0.00061 0.01279 -0.00021 C39 1 0.721960 0.614057 0.686863 11.00000 0.02080 0.02311 = 0.04558 -0.00417 -0.00394 0.00036 AFIX 43 H39 2 0.785152 0.617628 0.718059 11.00000 -1.20000 AFIX 0 C40 1 0.618656 0.618571 0.702992 11.00000 0.02403 0.01796 = 0.03125 -0.00487 0.00176 -0.00016 C41 1 0.525857 0.613679 0.656761 11.00000 0.02256 0.01415 = 0.03012 -0.00263 0.00478 -0.00080 C42 1 0.414056 0.626458 0.671836 11.00000 0.02225 0.02116 = 0.02542 -0.00090 0.00085 0.00144 C43 1 0.385784 0.727524 0.686702 11.00000 0.02234 0.02308 = 0.03434 -0.00293 0.00274 0.00117 C44 1 0.447518 0.816628 0.688903 11.00000 0.02695 0.02388 = 0.05618 -0.00378 0.00715 -0.00367 AFIX 43 H44 2 0.519176 0.823175 0.679487 11.00000 -1.20000 AFIX 0 C45 1 0.384424 0.893912 0.707457 11.00000 0.03590 0.02213 = 0.07622 -0.00995 0.00817 -0.00241 AFIX 43 H45 2 0.405348 0.962982 0.713705 11.00000 -1.20000 AFIX 0 C46 1 0.285880 0.851631 0.715090 11.00000 0.03207 0.02465 = 0.06805 -0.01314 0.01166 0.00200 AFIX 43 H46 2 0.227091 0.887514 0.727638 11.00000 -1.20000 AFIX 0 F1 4 0.094309 0.712358 0.668064 11.00000 0.02607 0.03730 = 0.12726 -0.03033 0.00199 0.00671 F2 4 0.178925 0.649394 0.759037 11.00000 0.09735 0.04561 = 0.07750 -0.02183 0.06115 -0.02146 N1 5 0.226692 0.577959 0.668688 11.00000 0.02081 0.02264 = 0.03855 -0.00406 0.00709 -0.00114 N2 5 0.285318 0.751003 0.702000 11.00000 0.02529 0.02159 = 0.04534 -0.00610 0.00927 0.00157 HKLF 4 REM 20180510SZ_WSS_0m_a.res in P2(1)/n REM wR2 = 0.1378, GooF = S = 0.973, Restrained GooF = 0.973 for all data REM R1 = 0.0490 for 4804 Fo > 4sig(Fo) and 0.0707 for all 6282 data REM 463 parameters refined using 0 restraints END WGHT 0.0478 1.8109 REM Highest difference peak 0.198, deepest hole -0.214, 1-sigma level 0.042 Q1 1 0.3679 0.4012 0.6631 11.00000 0.05 0.20 Q2 1 0.1164 0.6760 0.7116 11.00000 0.05 0.20 Q3 1 0.3836 0.6785 0.6575 11.00000 0.05 0.20 Q4 1 0.3843 0.4221 0.6252 11.00000 0.05 0.19 Q5 1 0.5211 0.5806 0.6254 11.00000 0.05 0.19 Q6 1 0.4273 0.1634 0.5688 11.00000 0.05 0.18 Q7 1 0.5290 0.3465 0.7065 11.00000 0.05 0.18 Q8 1 0.8593 0.5316 0.5861 11.00000 0.05 0.18 Q9 1 0.3925 0.5770 0.6914 11.00000 0.05 0.18 Q10 1 0.5653 0.6501 0.6778 11.00000 0.05 0.17 Q11 1 0.3446 0.5021 0.6401 11.00000 0.05 0.17 Q12 1 0.2287 0.3169 0.5641 11.00000 0.05 0.17 Q13 1 0.4126 0.7624 0.6611 11.00000 0.05 0.17 Q14 1 0.9136 0.5970 0.6610 11.00000 0.05 0.16 Q15 1 0.0167 0.3189 0.6118 11.00000 0.05 0.16 Q16 1 0.2812 0.5560 0.6966 11.00000 0.05 0.16 Q17 1 0.3573 0.5995 0.6457 11.00000 0.05 0.16 Q18 1 0.2142 0.6211 0.6901 11.00000 0.05 0.16 Q19 1 0.5665 0.5772 0.6787 11.00000 0.05 0.15 Q20 1 0.5261 0.6323 0.6255 11.00000 0.05 0.15 ; _shelx_res_checksum 30090 _shelx_hkl_file ; 2 0 0 641.64 31.40 -2 0 0 662.13 31.40 -4 0 0 629.94 30.80 -5 0 0 -2.70 2.30 -6 0 0 89.39 6.60 -7 0 0 3.30 2.60 -8 0 0 538.75 28.00 -9 0 0 -2.90 4.10 -10 0 0 34.40 6.10 -11 0 0 -9.50 5.30 -12 0 0 35.30 7.40 -13 0 0 -4.50 6.30 -14 0 0 21.20 8.50 -15 0 0 3.60 7.90 1 -1 0 584.74 27.20 -1 -1 0 542.95 27.00 -1 1 0 566.44 26.90 -2 -1 0 3.40 1.40 -2 -1 0 3.70 1.40 2 -1 0 5.50 1.30 2 -1 0 3.00 1.80 -2 1 0 4.80 1.70 -2 1 0 4.80 1.20 3 -1 0 608.34 31.20 -3 -1 0 646.64 30.90 -3 -1 0 653.33 31.00 -3 1 0 653.03 30.90 -3 1 0 639.54 31.10 -4 -1 0 2.60 1.40 -4 -1 0 1.30 1.40 4 -1 0 -1.10 1.70 -4 1 0 2.50 1.90 -4 1 0 1.00 1.30 -5 -1 0 11.20 2.50 -5 -1 0 13.20 2.70 -6 -1 0 628.94 31.40 -7 -1 0 49.00 5.10 -7 1 0 50.29 5.80 -8 -1 0 5.10 3.50 -8 1 0 3.40 3.80 -9 -1 0 1.00 4.20 -9 1 0 4.80 4.40 -10 -1 0 3.60 4.40 -10 1 0 11.50 5.30 -11 -1 0 146.99 12.00 -11 1 0 151.98 12.40 -12 -1 0 143.29 12.40 -12 1 0 141.59 12.80 -13 -1 0 -2.50 5.60 -13 1 0 3.00 6.30 -14 -1 0 6.50 7.50 -14 1 0 17.00 8.00 -15 -1 0 63.39 10.30 -15 1 0 47.30 10.70 0 2 0 1543.05 73.09 1 -2 0 74.69 4.80 -1 -2 0 81.99 4.30 1 -2 0 85.19 4.30 -1 2 0 84.89 4.30 -1 2 0 82.89 4.80 1 2 0 85.89 4.40 2 -2 0 975.80 48.60 -2 -2 0 949.51 48.20 2 -2 0 1007.30 48.30 -2 2 0 1072.19 48.20 -2 2 0 1056.09 48.60 3 -2 0 883.11 43.90 -3 -2 0 944.91 43.90 -3 -2 0 928.01 43.90 3 -2 0 861.71 44.30 -3 2 0 943.31 43.90 -3 2 0 935.91 44.30 4 -2 0 495.05 25.40 4 -2 0 491.95 24.90 -4 -2 0 530.05 25.00 -4 -2 0 521.05 25.00 -4 2 0 512.45 25.40 -4 2 0 508.15 24.90 -5 -2 0 -2.30 1.70 -5 -2 0 0.20 2.10 -6 -2 0 175.18 9.90 -7 -2 0 21.90 3.40 -7 2 0 19.50 4.50 -8 -2 0 10.60 3.40 -8 2 0 15.10 5.00 -9 -2 0 3.90 3.70 -9 2 0 -3.00 3.90 -10 -2 0 135.39 10.50 -10 2 0 146.69 11.90 -11 -2 0 7.70 5.30 -11 2 0 20.40 6.40 -12 -2 0 20.90 6.40 -12 2 0 18.90 6.70 -13 -2 0 17.20 6.70 -13 2 0 10.10 7.30 -14 -2 0 19.40 7.30 -14 2 0 9.10 7.70 -15 -2 0 14.30 8.80 -15 2 0 11.50 9.00 0 3 0 2.10 0.80 0 3 0 -0.50 1.00 -1 -3 0 125.59 6.40 1 -3 0 120.09 6.60 1 -3 0 128.39 6.40 1 3 0 133.69 6.50 -1 3 0 123.69 6.30 -1 3 0 127.89 6.70 2 -3 0 2696.33 126.79 -2 -3 0 2586.84 126.69 2 -3 0 2497.35 127.09 2 3 0 2777.92 126.79 -2 3 0 2737.63 127.09 -2 3 0 2733.33 126.69 3 -3 0 93.59 5.20 3 -3 0 85.09 5.60 -3 -3 0 82.39 4.90 -3 3 0 89.59 5.00 -3 3 0 88.39 5.70 -4 -3 0 932.51 43.30 -4 -3 0 858.61 43.30 4 -3 0 891.21 43.50 -4 -3 0 930.71 43.40 4 -3 0 893.91 44.10 5 -3 0 1074.79 53.39 -5 -3 0 999.70 52.39 -5 -3 0 1141.29 52.69 -5 -3 0 1154.18 52.59 5 -3 0 1092.69 52.69 -6 -3 0 241.58 13.00 -6 -3 0 244.48 13.00 -7 -3 0 8.40 2.70 -8 -3 0 6.00 3.10 -8 3 0 9.20 4.60 -9 -3 0 408.56 21.70 -9 3 0 399.16 22.90 -10 -3 0 4.90 4.60 -10 3 0 4.60 5.40 -11 -3 0 197.28 13.20 -11 3 0 188.68 14.70 -12 -3 0 -0.70 4.90 -12 3 0 2.40 6.50 -13 -3 0 7.80 6.40 -13 3 0 9.70 7.80 -14 -3 0 16.10 7.50 -14 3 0 -1.10 7.70 -15 -3 0 79.89 10.90 -15 3 0 72.59 12.60 1 -4 0 2428.56 113.39 -1 -4 0 2287.37 113.39 1 -4 0 2365.66 113.69 -1 4 0 2591.64 113.69 -1 4 0 2340.27 113.39 1 4 0 2332.77 113.49 2 -4 0 271.67 15.00 -2 -4 0 296.47 14.60 2 -4 0 305.37 14.70 2 4 0 303.87 14.70 -2 4 0 309.37 15.00 -2 4 0 290.27 14.50 3 -4 0 525.75 24.90 -3 -4 0 525.55 24.80 3 -4 0 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34.60 7.60 -12 10 4 34.20 11.40 -11 -10 4 -6.30 5.80 11 -10 -4 -0.60 6.60 -11 10 4 9.40 8.60 10 -10 -4 41.00 8.10 -10 -10 4 62.79 8.50 -10 10 4 58.29 11.30 9 -10 -4 42.60 7.00 -9 -10 4 50.99 6.40 -9 10 4 51.89 9.70 8 -10 -4 16.50 5.50 -8 -10 4 22.50 4.90 -8 10 4 20.40 7.40 7 -10 -4 -8.60 4.10 -7 -10 4 1.70 3.50 -7 10 4 4.30 6.10 -6 -10 4 29.20 4.20 6 -10 -4 15.60 4.90 -6 10 4 29.20 6.50 5 -10 -4 127.89 10.10 -5 -10 4 139.89 9.20 -5 10 4 170.88 11.80 4 -10 -4 38.20 5.20 -4 -10 4 46.10 5.30 4 -10 -4 50.49 3.70 -4 10 4 47.40 6.20 3 -10 -4 25.90 2.90 3 -10 -4 14.90 4.00 -3 -10 4 27.40 3.60 -3 10 4 21.50 4.00 -2 -10 4 8.00 3.00 2 -10 -4 0.00 2.30 2 -10 -4 -0.30 3.00 -2 10 4 7.50 3.10 -1 -10 4 98.89 6.90 1 -10 -4 99.29 7.10 1 -10 -4 100.39 7.10 0 -10 -4 127.19 7.80 0 -10 4 116.59 7.60 0 -10 -4 124.39 8.40 0 -10 4 116.09 8.20 -1 -10 -4 6.70 4.00 1 -10 4 8.70 3.60 -1 -10 -4 4.20 2.50 1 -10 4 2.80 2.90 2 -10 4 364.66 18.60 -2 -10 -4 372.46 18.50 2 -10 4 338.67 19.60 3 -10 4 87.89 7.70 -3 -10 -4 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-4 25 0.90 6.50 -5 4 25 2.20 6.70 -4 -4 25 17.90 6.70 -4 4 25 14.10 6.70 -3 -4 25 39.40 7.30 -3 4 25 43.80 7.80 -2 -4 25 11.40 6.60 -2 4 25 6.70 6.30 -1 -4 25 4.50 6.50 1 -4 -25 10.20 4.40 -1 4 25 1.30 6.10 0 -4 25 0.20 7.20 0 -4 -25 7.50 4.60 0 4 25 3.30 6.70 1 -4 25 50.59 9.20 -1 -4 -25 50.69 6.30 1 4 25 52.79 8.30 -2 -4 -25 23.50 5.70 2 -4 25 28.40 9.50 2 4 25 29.90 8.90 3 -4 25 51.39 10.80 -3 -4 -25 35.80 6.20 3 4 25 27.40 9.30 -4 -4 -25 9.90 5.70 4 -4 25 7.30 11.40 4 4 25 3.10 9.40 -9 -5 25 24.40 8.40 -9 -5 25 9.70 9.90 -9 5 25 10.20 10.80 -8 -5 25 41.20 8.10 -8 5 25 51.89 10.90 -7 -5 25 31.30 7.90 -7 5 25 37.20 9.40 -6 -5 25 71.29 9.10 -6 5 25 90.39 12.40 -5 -5 25 -3.90 6.80 -5 5 25 19.50 7.30 -4 -5 25 -2.90 6.60 -4 5 25 12.40 7.20 -3 -5 25 6.50 7.00 -3 5 25 6.30 7.10 -2 -5 25 7.00 7.00 2 -5 -25 7.60 4.60 -2 5 25 29.00 7.00 1 -5 -25 -2.00 4.50 -1 -5 25 -11.70 7.40 -1 5 25 4.00 6.20 0 -5 -25 7.20 4.70 0 -5 25 -7.70 7.50 0 5 25 -4.50 6.40 1 -5 25 11.00 8.80 -1 -5 -25 0.30 5.10 1 5 25 9.70 7.20 -2 -5 -25 6.30 5.10 2 -5 25 -5.00 9.00 2 5 25 19.70 8.90 -3 -5 -25 13.10 6.20 3 -5 25 -5.20 10.50 3 5 25 14.80 9.30 4 -5 25 -2.70 12.80 -4 -5 -25 3.80 6.30 4 5 25 18.00 9.80 -8 -6 25 3.70 7.80 -8 -6 25 10.30 7.70 -8 6 25 15.00 11.00 -7 -6 25 0.90 7.30 -7 6 25 10.20 9.70 -6 -6 25 2.70 7.20 -6 6 25 -16.00 8.50 -5 -6 25 30.10 7.90 -5 6 25 27.90 7.90 -4 -6 25 6.50 7.20 -4 6 25 7.00 7.10 -3 -6 25 13.00 7.30 -3 6 25 18.10 6.80 2 -6 -25 1.00 5.00 -2 -6 25 -1.50 7.70 -2 6 25 -4.20 6.80 -1 -6 25 -6.20 7.80 1 -6 -25 -1.60 4.60 -1 6 25 5.40 6.40 0 -6 -25 12.90 5.10 0 -6 25 16.80 8.90 0 6 25 7.70 6.90 -1 -6 -25 12.00 5.30 1 -6 25 13.30 9.10 1 6 25 21.50 7.80 2 -6 25 -2.40 10.20 -2 -6 -25 -0.90 5.40 2 6 25 10.30 9.00 -3 -6 -25 6.50 6.30 3 -6 25 0.90 11.90 3 6 25 -6.40 9.70 -7 -7 25 -10.30 7.30 -7 7 25 7.10 9.50 -6 -7 25 17.90 7.90 -6 7 25 7.10 9.20 -5 -7 25 3.90 7.60 -5 7 25 -3.30 7.70 -4 -7 25 -10.10 7.40 -4 7 25 2.10 7.50 -3 -7 25 -7.30 7.70 3 -7 -25 -5.20 5.10 -3 7 25 16.60 7.60 2 -7 -25 27.90 6.00 -2 -7 25 18.80 8.50 -2 7 25 24.50 7.70 -1 -7 25 -11.20 8.50 1 -7 -25 0.20 5.10 -1 7 25 1.80 6.80 0 -7 25 28.00 9.70 0 -7 -25 22.60 6.10 0 7 25 46.30 7.90 1 -7 25 39.20 11.10 -1 -7 -25 25.40 6.70 1 7 25 19.40 8.10 -2 -7 -25 40.80 7.60 2 -7 25 38.70 12.60 2 7 25 42.30 9.80 -5 -8 25 -1.90 7.80 -5 8 25 1.10 8.20 -4 -8 25 6.00 8.00 -4 8 25 -16.00 7.70 3 -8 -25 16.90 6.10 -3 -8 25 11.60 8.70 -3 8 25 31.30 7.50 -2 -8 25 20.90 9.10 2 -8 -25 18.10 6.20 -2 8 25 23.80 8.00 -1 -8 25 1.70 9.90 1 -8 -25 14.90 5.90 -1 8 25 6.10 7.30 0 -8 -25 6.30 5.80 0 -8 25 -2.30 10.30 0 8 25 25.80 7.80 -9 0 26 5.00 9.50 -8 0 26 8.40 8.30 -7 0 26 -3.60 7.80 -6 0 26 4.60 7.00 -5 0 26 -3.60 7.00 -4 0 26 -6.30 6.00 -3 0 26 -6.40 5.90 -2 0 26 32.80 7.00 -1 0 26 -7.80 6.10 0 0 26 11.40 6.90 1 0 26 6.70 7.60 2 0 26 4.60 8.20 3 0 26 13.00 9.60 -4 0 -26 26.50 6.90 4 0 26 19.10 11.20 -9 -1 26 23.50 9.40 -9 1 26 6.90 10.20 -8 -1 26 22.00 8.70 -8 1 26 -9.90 8.10 -7 -1 26 1.30 7.50 -7 1 26 19.90 8.90 -6 -1 26 7.50 7.40 -6 1 26 3.90 7.30 -5 -1 26 24.90 7.50 -5 1 26 18.90 7.50 -4 -1 26 31.30 7.40 -4 1 26 35.60 7.50 -3 -1 26 -1.30 6.40 -3 1 26 -4.90 5.70 -2 -1 26 14.50 6.60 -2 1 26 6.00 6.10 -1 -1 26 3.00 6.70 -1 1 26 7.80 6.30 0 -1 26 5.20 7.40 0 1 26 23.10 6.60 1 -1 26 8.40 7.70 1 1 26 7.80 7.60 2 -1 26 10.80 8.60 2 1 26 -6.60 8.60 -3 -1 -26 57.09 7.70 3 -1 26 35.50 10.60 3 1 26 38.90 10.50 4 -1 26 15.10 10.60 -4 -1 -26 19.80 6.80 4 1 26 5.10 10.40 -9 -2 26 22.00 9.00 -9 2 26 5.20 10.10 -8 -2 26 3.60 7.60 -8 2 26 9.50 9.50 -7 -2 26 13.40 7.50 -7 2 26 19.80 8.10 -6 -2 26 5.70 6.80 -6 2 26 6.00 7.40 -5 -2 26 39.20 7.40 -5 2 26 25.70 7.60 -4 -2 26 7.70 6.90 -4 2 26 7.50 6.30 -3 -2 26 34.30 7.60 -3 2 26 50.49 7.40 -2 -2 26 -0.10 6.50 -2 2 26 -5.30 5.60 -1 -2 26 13.10 7.20 -1 2 26 0.10 6.10 0 -2 26 18.10 7.80 0 2 26 10.00 6.80 -1 -2 -26 37.30 6.20 1 -2 26 32.70 8.60 1 2 26 43.90 8.40 2 -2 26 4.40 8.50 -2 -2 -26 8.60 5.70 2 2 26 5.40 8.30 -3 -2 -26 9.50 6.00 3 -2 26 9.30 10.20 3 2 26 4.50 10.00 4 -2 26 6.90 11.10 -4 -2 -26 12.50 6.30 4 2 26 20.70 10.50 -9 -3 26 12.60 9.10 -9 3 26 -6.60 10.40 -8 -3 26 6.80 8.00 -8 3 26 -5.70 9.80 -7 -3 26 3.30 7.20 -7 3 26 2.60 8.30 -6 -3 26 1.80 7.00 -6 3 26 -4.50 8.50 -5 -3 26 1.60 6.90 -5 3 26 5.80 7.00 -4 -3 26 9.60 6.80 -4 3 26 2.90 6.40 -3 -3 26 12.80 6.70 -3 3 26 23.50 6.70 -2 -3 26 5.60 7.20 -2 3 26 -10.70 6.00 -1 -3 26 2.80 7.10 -1 3 26 -6.20 6.10 0 -3 26 28.00 8.00 0 -3 -26 20.90 5.60 0 3 26 29.70 7.10 1 -3 26 11.50 8.50 -1 -3 -26 13.90 5.70 1 3 26 2.10 7.40 2 -3 26 -5.10 8.60 -2 -3 -26 -1.30 5.30 2 3 26 -8.80 8.20 3 -3 26 41.80 11.50 -3 -3 -26 65.69 7.70 3 3 26 40.80 10.60 -8 -4 26 6.70 8.30 -8 4 26 4.00 9.40 -7 -4 26 16.40 7.80 -7 4 26 -2.30 8.50 -6 -4 26 16.50 7.60 -6 4 26 7.20 8.00 -5 -4 26 32.30 7.70 -5 4 26 22.10 8.20 -4 -4 26 6.40 7.40 -4 4 26 6.40 7.30 -3 -4 26 5.30 6.90 -3 4 26 11.40 6.70 -2 -4 26 10.30 7.10 -2 4 26 6.80 6.50 1 -4 -26 0.70 4.90 -1 -4 26 4.80 7.40 -1 4 26 10.90 6.40 0 -4 26 -6.80 7.90 0 -4 -26 1.50 5.20 0 4 26 -10.00 6.40 -1 -4 -26 18.70 5.60 1 -4 26 25.70 9.10 1 4 26 17.60 7.40 -2 -4 -26 -4.60 5.10 2 -4 26 6.30 10.10 2 4 26 -1.30 8.30 -3 -4 -26 18.30 7.00 3 -4 26 19.80 11.80 3 4 26 30.50 10.20 -7 -5 26 6.30 7.90 -7 5 26 -3.20 8.40 -6 -5 26 53.69 9.00 -6 5 26 62.19 10.40 -5 -5 26 11.30 7.40 -5 5 26 6.90 8.00 -4 -5 26 -4.00 7.30 -4 5 26 -9.00 7.10 -3 -5 26 4.90 7.30 -3 5 26 15.00 6.90 -2 -5 26 2.30 7.60 -2 5 26 -6.10 6.40 1 -5 -26 -7.70 4.50 -1 -5 26 -1.30 7.40 -1 5 26 2.00 6.60 0 -5 26 -11.20 8.20 0 -5 -26 1.30 4.80 0 5 26 -8.10 6.80 -1 -5 -26 1.00 5.90 1 -5 26 -6.80 9.40 1 5 26 5.00 7.70 -2 -5 -26 -0.90 6.10 2 -5 26 -10.90 10.50 2 5 26 3.90 8.80 -6 -6 26 4.20 7.90 -6 6 26 4.30 8.50 -5 -6 26 32.40 8.20 -5 6 26 40.90 9.90 -4 -6 26 7.00 7.90 -4 6 26 20.40 8.10 -3 -6 26 -8.20 7.80 -3 6 26 7.10 7.10 -2 -6 26 0.30 8.30 2 -6 -26 -4.90 4.90 -2 6 26 0.50 6.50 1 -6 -26 1.70 5.70 -1 -6 26 1.60 8.70 -1 6 26 11.10 6.80 0 -6 -26 8.00 5.60 0 -6 26 4.70 10.10 0 6 26 -6.20 7.10 1 -6 26 33.40 11.10 -1 -6 -26 -11.70 6.00 1 6 26 0.30 7.50 -5 -7 26 18.10 9.00 -5 7 26 15.60 8.80 -4 -7 26 7.60 8.50 -4 7 26 9.70 8.00 -3 -7 26 5.30 9.10 -3 7 26 13.00 8.00 -2 -7 26 14.50 9.30 2 -7 -26 14.80 6.10 -2 7 26 19.30 7.30 1 -7 -26 -2.90 5.60 -1 -7 26 -6.60 9.30 -1 7 26 -7.10 6.70 0 -7 26 23.90 11.00 0 -7 -26 15.70 6.70 0 7 26 14.00 7.50 -8 0 27 -0.10 8.80 -7 0 27 6.30 8.50 -6 0 27 7.70 7.70 -5 0 27 64.09 9.60 -4 0 27 10.70 7.20 -3 0 27 6.60 6.90 -2 0 27 -9.30 6.80 -1 0 27 18.60 7.50 0 0 27 5.60 7.60 1 0 27 41.40 9.30 2 0 27 9.90 8.90 3 0 27 60.79 12.10 -8 -1 27 -3.50 8.90 -8 1 27 -4.80 8.80 -7 -1 27 -1.40 8.40 -7 1 27 4.40 9.20 -6 -1 27 1.70 7.60 -6 1 27 6.60 7.60 -5 -1 27 23.50 8.00 -5 1 27 4.30 7.20 -4 -1 27 -0.60 6.70 -4 1 27 17.80 7.50 -3 -1 27 20.40 7.60 -3 1 27 12.70 7.40 -2 -1 27 0.00 6.80 -2 1 27 4.80 6.80 -1 -1 27 5.10 7.30 -1 1 27 3.40 7.10 0 -1 27 14.50 8.00 0 1 27 12.70 7.50 1 -1 27 18.30 8.80 1 1 27 8.00 8.50 2 -1 27 22.80 10.40 2 1 27 7.40 8.90 3 -1 27 4.40 10.80 3 1 27 -0.30 10.50 -8 -2 27 2.00 9.10 -8 2 27 18.60 10.80 -7 -2 27 25.90 8.90 -7 2 27 13.80 9.20 -6 -2 27 11.30 7.50 -6 2 27 1.30 8.40 -5 -2 27 15.80 7.30 -5 2 27 16.40 8.50 -4 -2 27 17.70 7.30 -4 2 27 9.00 7.60 -3 -2 27 4.50 7.30 -3 2 27 1.60 7.00 -2 -2 27 -3.80 7.00 -2 2 27 8.20 6.90 -1 -2 27 12.30 7.70 -1 2 27 12.20 7.20 0 -2 27 44.80 9.10 0 2 27 33.20 8.70 1 -2 27 5.70 9.10 1 2 27 -0.30 8.30 2 -2 27 17.40 9.90 -2 -2 -27 26.00 6.50 2 2 27 14.80 8.90 -7 -3 27 11.10 8.60 -7 3 27 0.30 9.70 -6 -3 27 23.70 8.60 -6 3 27 14.70 9.40 -5 -3 27 24.50 7.90 -5 3 27 26.30 8.20 -4 -3 27 -0.70 7.20 -4 3 27 -6.60 7.50 -3 -3 27 4.30 7.30 -3 3 27 16.80 7.40 -2 -3 27 0.80 7.30 -2 3 27 10.00 7.40 -1 -3 27 3.70 7.70 -1 3 27 1.00 7.50 0 -3 27 5.50 8.40 0 3 27 9.20 7.90 -1 -3 -27 13.10 5.90 1 -3 27 17.60 10.00 1 3 27 20.60 8.80 -2 -3 -27 17.20 6.70 2 -3 27 14.10 10.90 2 3 27 17.40 9.40 -7 -4 27 58.89 10.00 -7 4 27 46.70 10.70 -6 -4 27 6.00 8.60 -6 4 27 4.70 8.30 -5 -4 27 17.10 8.50 -5 4 27 40.90 8.80 -4 -4 27 3.70 7.90 -4 4 27 3.70 7.60 -3 -4 27 8.10 7.60 -3 4 27 2.50 7.70 -2 -4 27 5.40 7.80 -2 4 27 10.30 7.40 -1 -4 27 3.40 9.00 -1 4 27 8.50 7.50 0 -4 27 7.50 9.10 0 -4 -27 8.60 6.10 0 4 27 14.70 7.80 -1 -4 -27 43.00 7.00 1 -4 27 24.70 10.70 1 4 27 31.80 9.60 -6 -5 27 -0.40 8.30 -6 5 27 1.80 10.10 -5 -5 27 33.80 9.30 -5 5 27 43.50 9.20 -4 -5 27 -4.50 8.30 -4 5 27 6.50 7.70 -3 -5 27 -1.40 8.50 -3 5 27 23.30 8.40 -2 -5 27 4.80 8.70 -2 5 27 -2.70 7.20 -1 -5 27 15.30 9.20 1 -5 -27 16.20 6.20 -1 5 27 14.30 7.90 0 -5 27 29.70 10.60 0 -5 -27 40.20 7.10 0 5 27 33.80 8.70 -4 -6 27 0.60 8.70 -4 6 27 12.60 8.10 -3 -6 27 -17.40 8.40 -3 6 27 9.60 8.20 -2 -6 27 3.50 9.80 -2 6 27 19.00 8.20 -6 0 28 -0.30 8.40 -5 0 28 3.70 8.20 -4 0 28 6.90 7.90 -3 0 28 3.60 7.60 -2 0 28 1.80 7.40 -1 0 28 1.60 8.30 0 0 28 -13.20 8.40 1 0 28 7.60 9.30 -6 -1 28 18.70 8.70 -6 1 28 7.20 8.70 -5 -1 28 -4.40 8.30 -5 1 28 9.70 8.70 -4 -1 28 10.40 8.30 -4 1 28 12.10 7.80 -3 -1 28 16.00 8.40 -3 1 28 8.70 8.00 -2 -1 28 0.10 8.00 -2 1 28 16.50 7.60 -1 -1 28 -6.50 8.20 -1 1 28 6.50 8.00 0 -1 28 10.20 9.40 0 1 28 -11.40 8.10 1 -1 28 4.00 9.70 1 1 28 18.50 9.90 -6 -2 28 9.20 9.00 -6 2 28 19.20 9.10 -5 -2 28 15.60 8.50 -5 2 28 16.70 8.80 -4 -2 28 17.10 8.50 -4 2 28 14.10 8.20 -3 -2 28 -3.30 8.30 -3 2 28 5.70 7.80 -2 -2 28 9.10 8.60 -2 2 28 10.70 7.50 -1 -2 28 15.60 9.10 -1 2 28 16.90 8.20 0 -2 28 -9.20 8.60 0 2 28 8.90 8.40 -5 -3 28 23.20 8.90 -5 3 28 4.40 8.60 -4 -3 28 21.40 9.10 -4 3 28 31.50 8.40 -3 -3 28 22.80 8.80 -3 3 28 11.50 7.80 -2 -3 28 4.40 8.30 -2 3 28 21.70 7.90 -1 -3 28 2.70 9.00 -1 3 28 -1.80 7.90 0 -3 28 0.30 10.00 0 3 28 -6.30 8.00 -4 -4 28 2.50 8.90 -4 4 28 9.90 8.70 -3 -4 28 8.50 9.30 -3 4 28 -10.80 7.90 -2 -4 28 -10.70 9.00 -2 4 28 6.80 7.90 -1 -4 28 -17.10 9.40 -1 4 28 8.90 8.40 -3 0 29 72.69 11.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 7244 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.1914(2) 0.67631(18) 0.70103(13) 0.0371(6) Uani 1 1 d . . . . . C1 C 0.61873(16) 0.37023(14) 0.64909(10) 0.0291(5) Uani 1 1 d . . . . . H1 H 0.611626 0.370651 0.605928 0.035 Uiso 1 1 calc R U . . . C2 C 0.72179(18) 0.36479(15) 0.68471(11) 0.0370(5) Uani 1 1 d . . . . . H2 H 0.785125 0.362732 0.666048 0.044 Uiso 1 1 calc R U . . . C3 C 0.7332(2) 0.36232(16) 0.74763(12) 0.0435(6) Uani 1 1 d . . . . . H3 H 0.804275 0.357833 0.772074 0.052 Uiso 1 1 calc R U . . . C4 C 0.6414(2) 0.36637(17) 0.77491(11) 0.0421(6) Uani 1 1 d . . . . . H4 H 0.649218 0.364239 0.818087 0.051 Uiso 1 1 calc R U . . . C5 C 0.53819(19) 0.37354(15) 0.73920(10) 0.0336(5) Uani 1 1 d . . . . . H5 H 0.475212 0.377458 0.758082 0.040 Uiso 1 1 calc R U . . . C6 C 0.52539(16) 0.37509(13) 0.67531(9) 0.0244(4) Uani 1 1 d . . . . . C7 C 0.47918(19) 0.18022(16) 0.54377(11) 0.0360(5) Uani 1 1 d . . . . . H7 H 0.441466 0.216952 0.509691 0.043 Uiso 1 1 calc R U . . . C8 C 0.5579(2) 0.10856(18) 0.53556(13) 0.0474(6) Uani 1 1 d . . . . . H8 H 0.574507 0.097059 0.496089 0.057 Uiso 1 1 calc R U . . . C9 C 0.6120(2) 0.05404(18) 0.58508(13) 0.0500(7) Uani 1 1 d . . . . . H9 H 0.666366 0.005615 0.579696 0.060 Uiso 1 1 calc R U . . . C10 C 0.58688(19) 0.07011(16) 0.64223(12) 0.0432(6) Uani 1 1 d . . . . . H10 H 0.622568 0.031238 0.675904 0.052 Uiso 1 1 calc R U . . . C11 C 0.50956(18) 0.14292(15) 0.65084(11) 0.0345(5) Uani 1 1 d . . . . . H11 H 0.493858 0.154670 0.690479 0.041 Uiso 1 1 calc R U . . . C12 C 0.45529(17) 0.19847(14) 0.60151(10) 0.0284(5) Uani 1 1 d . . . . . C13 C 0.1724(2) 0.1598(2) 0.49597(11) 0.0470(6) Uani 1 1 d . . . . . H13 H 0.165936 0.220117 0.472251 0.056 Uiso 1 1 calc R U . . . C14 C 0.1313(2) 0.0684(3) 0.46964(14) 0.0656(9) Uani 1 1 d . . . . . H14 H 0.097195 0.066616 0.427931 0.079 Uiso 1 1 calc R U . . . C15 C 0.1399(3) -0.0187(2) 0.50373(18) 0.0725(10) Uani 1 1 d . . . . . H15 H 0.109902 -0.080359 0.485947 0.087 Uiso 1 1 calc R U . . . C16 C 0.1915(2) -0.01689(19) 0.56320(17) 0.0661(9) Uani 1 1 d . . . . . H16 H 0.199024 -0.077786 0.586378 0.079 Uiso 1 1 calc R U . . . C17 C 0.2330(2) 0.07346(16) 0.59007(13) 0.0474(6) Uani 1 1 d . . . . . H17 H 0.268664 0.074126 0.631522 0.057 Uiso 1 1 calc R U . . . C18 C 0.22248(17) 0.16256(15) 0.55657(10) 0.0322(5) Uani 1 1 d . . . . . C19 C 0.00522(18) 0.24746(16) 0.60739(9) 0.0320(5) Uani 1 1 d . . . . . H19 H 0.044212 0.209152 0.640406 0.038 Uiso 1 1 calc R U . . . C20 C -0.10764(18) 0.23438(17) 0.58966(10) 0.0346(5) Uani 1 1 d . . . . . H20 H -0.145095 0.187243 0.610897 0.041 Uiso 1 1 calc R U . . . C21 C -0.16555(18) 0.28853(16) 0.54200(10) 0.0339(5) Uani 1 1 d . . . . . H21 H -0.242365 0.278268 0.529779 0.041 Uiso 1 1 calc R U . . . C22 C -0.11119(19) 0.35787(19) 0.51209(11) 0.0447(6) Uani 1 1 d . . . . . H22 H -0.150645 0.396580 0.479398 0.054 Uiso 1 1 calc R U . . . C23 C 0.00122(19) 0.37127(17) 0.52965(11) 0.0401(6) Uani 1 1 d . . . . . H23 H 0.038117 0.419300 0.508704 0.048 Uiso 1 1 calc R U . . . C24 C 0.06058(16) 0.31596(14) 0.57710(9) 0.0248(4) Uani 1 1 d . . . . . C25 C 0.33207(16) 0.44608(13) 0.64378(9) 0.0232(4) Uani 1 1 d . . . . . C26 C 0.41097(16) 0.36978(14) 0.64016(9) 0.0240(4) Uani 1 1 d . . . . . C27 C 0.37351(16) 0.27909(14) 0.60976(9) 0.0253(4) Uani 1 1 d . . . . . C28 C 0.26044(17) 0.26104(14) 0.58674(9) 0.0266(4) Uani 1 1 d . . . . . C29 C 0.18129(16) 0.33263(14) 0.59571(9) 0.0258(4) Uani 1 1 d . . . . . C30 C 0.21934(16) 0.42383(14) 0.62477(9) 0.0247(4) Uani 1 1 d . . . . . C31 C 0.15912(17) 0.50656(14) 0.64334(9) 0.0276(5) Uani 1 1 d . . . . . H31 H 0.081253 0.509832 0.638188 0.033 Uiso 1 1 calc R U . . . C32 C 0.33651(16) 0.55002(14) 0.66686(9) 0.0239(4) Uani 1 1 d . . . . . C33 C 0.43844(19) 0.60603(19) 0.54448(10) 0.0405(6) Uani 1 1 d . . . . . H33A H 0.462958 0.608725 0.505036 0.061 Uiso 1 1 calc R U . . . H33B H 0.392370 0.665214 0.548630 0.061 Uiso 1 1 calc R U . . . H33C H 0.395845 0.543908 0.546842 0.061 Uiso 1 1 calc R U . . . C34 C 0.8491(2) 0.5940(2) 0.61168(13) 0.0545(7) Uani 1 1 d . . . . . H34A H 0.897388 0.646147 0.633489 0.082 Uiso 1 1 calc R U . . . H34B H 0.845367 0.602484 0.567649 0.082 Uiso 1 1 calc R U . . . H34C H 0.878502 0.526691 0.624033 0.082 Uiso 1 1 calc R U . . . C35 C 0.60823(19) 0.62880(16) 0.76883(9) 0.0345(5) Uani 1 1 d . . . . . H35A H 0.677549 0.608894 0.794738 0.052 Uiso 1 1 calc R U . . . H35B H 0.548926 0.584747 0.777355 0.052 Uiso 1 1 calc R U . . . H35C H 0.591419 0.699423 0.777386 0.052 Uiso 1 1 calc R U . . . C36 C 0.53709(17) 0.60638(14) 0.59515(9) 0.0269(4) Uani 1 1 d . . . . . C37 C 0.64288(18) 0.60230(15) 0.58181(10) 0.0330(5) Uani 1 1 d . . . . . H37 H 0.651499 0.597847 0.540366 0.040 Uiso 1 1 calc R U . . . C38 C 0.73599(18) 0.60452(15) 0.62679(11) 0.0336(5) Uani 1 1 d . . . . . C39 C 0.72196(17) 0.61406(14) 0.68686(10) 0.0310(5) Uani 1 1 d . . . . . H39 H 0.785152 0.617628 0.718059 0.037 Uiso 1 1 calc R U . . . C40 C 0.61866(16) 0.61857(13) 0.70299(9) 0.0248(4) Uani 1 1 d . . . . . C41 C 0.52586(16) 0.61368(13) 0.65676(9) 0.0223(4) Uani 1 1 d . . . . . C42 C 0.41406(16) 0.62646(14) 0.67184(8) 0.0234(4) Uani 1 1 d . . . . . C43 C 0.38578(16) 0.72752(14) 0.68670(9) 0.0269(4) Uani 1 1 d . . . . . C44 C 0.44752(18) 0.81663(15) 0.68890(11) 0.0357(5) Uani 1 1 d . . . . . H44 H 0.519176 0.823175 0.679487 0.043 Uiso 1 1 calc R U . . . C45 C 0.3844(2) 0.89391(16) 0.70746(12) 0.0450(6) Uani 1 1 d . . . . . H45 H 0.405348 0.962982 0.713705 0.054 Uiso 1 1 calc R U . . . C46 C 0.28588(19) 0.85163(16) 0.71509(11) 0.0413(6) Uani 1 1 d . . . . . H46 H 0.227091 0.887514 0.727638 0.050 Uiso 1 1 calc R U . . . F1 F 0.09431(11) 0.71236(10) 0.66806(9) 0.0650(5) Uani 1 1 d . . . . . F2 F 0.17892(15) 0.64939(11) 0.75904(8) 0.0679(5) Uani 1 1 d . . . . . N1 N 0.22669(13) 0.57796(12) 0.66869(8) 0.0271(4) Uani 1 1 d . . . . . N2 N 0.28532(14) 0.75100(12) 0.70200(8) 0.0304(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.0298(14) 0.0263(12) 0.0588(17) -0.0114(11) 0.0176(12) -0.0012(10) C1 0.0252(12) 0.0204(10) 0.0415(12) -0.0050(8) 0.0056(9) 0.0005(8) C2 0.0251(12) 0.0237(10) 0.0611(15) -0.0066(10) 0.0043(10) 0.0038(9) C3 0.0307(14) 0.0287(12) 0.0630(17) -0.0024(10) -0.0136(11) 0.0059(10) C4 0.0490(16) 0.0346(12) 0.0377(13) 0.0007(10) -0.0062(11) 0.0038(11) C5 0.0339(13) 0.0277(11) 0.0391(12) -0.0012(9) 0.0059(10) 0.0019(9) C6 0.0258(11) 0.0136(8) 0.0333(11) -0.0027(7) 0.0039(8) 0.0006(8) C7 0.0334(13) 0.0292(11) 0.0467(13) -0.0097(9) 0.0105(10) -0.0044(9) C8 0.0379(15) 0.0438(14) 0.0650(17) -0.0248(12) 0.0211(13) -0.0049(11) C9 0.0304(14) 0.0318(13) 0.089(2) -0.0202(13) 0.0142(13) 0.0042(10) C10 0.0307(13) 0.0257(11) 0.0705(17) -0.0070(11) 0.0015(12) 0.0026(9) C11 0.0287(12) 0.0229(10) 0.0515(14) -0.0054(9) 0.0060(10) -0.0011(9) C12 0.0218(11) 0.0189(9) 0.0447(13) -0.0076(8) 0.0062(9) -0.0049(8) C13 0.0419(15) 0.0533(15) 0.0463(14) -0.0185(12) 0.0089(11) -0.0074(12) C14 0.0515(18) 0.081(2) 0.0647(19) -0.0450(17) 0.0120(14) -0.0158(16) C15 0.0538(19) 0.0484(18) 0.118(3) -0.0498(19) 0.0222(19) -0.0163(14) C16 0.0538(18) 0.0293(13) 0.112(3) -0.0193(15) 0.0074(17) -0.0065(12) C17 0.0416(15) 0.0247(11) 0.0742(18) -0.0096(11) 0.0057(13) -0.0041(10) C18 0.0214(11) 0.0287(11) 0.0472(13) -0.0126(9) 0.0083(9) -0.0017(8) C19 0.0286(12) 0.0375(12) 0.0284(11) 0.0027(9) 0.0009(9) -0.0052(9) C20 0.0309(13) 0.0406(12) 0.0329(12) -0.0016(9) 0.0074(9) -0.0114(10) C21 0.0221(12) 0.0408(12) 0.0377(12) -0.0055(9) 0.0022(9) -0.0044(9) C22 0.0285(13) 0.0504(14) 0.0519(15) 0.0189(11) -0.0021(11) 0.0037(11) C23 0.0323(13) 0.0374(12) 0.0516(14) 0.0153(10) 0.0107(11) -0.0004(10) C24 0.0239(11) 0.0208(9) 0.0297(11) -0.0061(8) 0.0045(8) -0.0004(8) C25 0.0224(11) 0.0186(9) 0.0289(10) -0.0011(7) 0.0058(8) -0.0007(8) C26 0.0225(11) 0.0206(9) 0.0301(11) 0.0010(7) 0.0077(8) -0.0002(8) C27 0.0242(11) 0.0200(9) 0.0325(11) -0.0015(8) 0.0068(9) 0.0000(8) C28 0.0263(11) 0.0214(10) 0.0322(11) -0.0032(8) 0.0056(9) -0.0009(8) C29 0.0244(11) 0.0222(10) 0.0308(11) -0.0006(8) 0.0047(9) -0.0014(8) C30 0.0223(11) 0.0214(9) 0.0308(10) 0.0002(8) 0.0059(8) 0.0004(8) C31 0.0197(11) 0.0239(10) 0.0396(12) -0.0003(8) 0.0064(9) -0.0020(8) C32 0.0197(10) 0.0222(9) 0.0298(10) -0.0033(8) 0.0049(8) 0.0013(8) C33 0.0370(14) 0.0519(14) 0.0306(12) 0.0017(10) 0.0004(10) -0.0035(11) C34 0.0348(15) 0.0564(16) 0.0771(19) 0.0021(14) 0.0232(13) 0.0024(12) C35 0.0349(13) 0.0329(11) 0.0324(12) -0.0059(9) -0.0027(9) 0.0023(9) C36 0.0283(12) 0.0228(10) 0.0294(11) -0.0013(8) 0.0051(9) -0.0015(8) C37 0.0357(13) 0.0306(11) 0.0356(12) -0.0017(9) 0.0142(10) -0.0016(9) C38 0.0249(12) 0.0281(11) 0.0500(14) -0.0006(9) 0.0128(10) -0.0002(9) C39 0.0208(11) 0.0231(10) 0.0456(13) -0.0042(9) -0.0039(9) 0.0004(8) C40 0.0240(11) 0.0180(9) 0.0312(11) -0.0049(7) 0.0018(8) -0.0002(8) C41 0.0226(10) 0.0141(9) 0.0301(11) -0.0026(7) 0.0048(8) -0.0008(7) C42 0.0222(10) 0.0212(9) 0.0254(10) -0.0009(7) 0.0008(8) 0.0014(8) C43 0.0223(11) 0.0231(10) 0.0343(11) -0.0029(8) 0.0027(9) 0.0012(8) C44 0.0270(12) 0.0239(10) 0.0562(14) -0.0038(9) 0.0071(10) -0.0037(9) C45 0.0359(14) 0.0221(11) 0.0762(18) -0.0099(11) 0.0082(12) -0.0024(9) C46 0.0321(13) 0.0247(11) 0.0680(16) -0.0131(10) 0.0117(11) 0.0020(9) F1 0.0261(8) 0.0373(8) 0.1273(14) -0.0303(8) 0.0020(8) 0.0067(6) F2 0.0973(13) 0.0456(8) 0.0775(11) -0.0218(8) 0.0612(10) -0.0215(8) N1 0.0208(9) 0.0226(8) 0.0386(10) -0.0041(7) 0.0071(7) -0.0011(7) N2 0.0253(10) 0.0216(8) 0.0453(11) -0.0061(7) 0.0093(8) 0.0016(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 F2 B1 F1 111.0(2) . . ? F2 B1 N2 111.5(2) . . ? F1 B1 N2 112.1(2) . . ? F2 B1 N1 107.62(18) . . ? F1 B1 N1 108.97(19) . . ? N2 B1 N1 105.38(17) . . ? C2 C1 C6 120.9(2) . . ? C2 C1 H1 119.5 . . ? C6 C1 H1 119.5 . . ? C1 C2 C3 120.1(2) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 120.1(2) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 119.8(2) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C4 C5 C6 120.7(2) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C1 C6 C5 118.35(19) . . ? C1 C6 C26 124.07(18) . . ? C5 C6 C26 117.18(18) . . ? C12 C7 C8 120.5(2) . . ? C12 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C9 C8 C7 119.8(2) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 120.0(2) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C9 C10 C11 120.4(2) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 120.1(2) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 119.21(19) . . ? C11 C12 C27 121.14(19) . . ? C7 C12 C27 119.63(19) . . ? C18 C13 C14 120.0(3) . . ? C18 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C15 C14 C13 120.3(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.0(2) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.4(3) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 120.2(3) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C13 C18 C17 119.1(2) . . ? C13 C18 C28 120.7(2) . . ? C17 C18 C28 120.1(2) . . ? C24 C19 C20 120.13(19) . . ? C24 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 121.0(2) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 119.2(2) . . ? C20 C21 H21 120.4 . . ? C22 C21 H21 120.4 . . ? C21 C22 C23 120.0(2) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 121.2(2) . . ? C24 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? C19 C24 C23 118.49(19) . . ? C19 C24 C29 121.27(18) . . ? C23 C24 C29 120.22(18) . . ? C26 C25 C30 119.27(16) . . ? C26 C25 C32 134.78(18) . . ? C30 C25 C32 105.86(16) . . ? C25 C26 C27 117.35(17) . . ? C25 C26 C6 122.44(16) . . ? C27 C26 C6 119.43(16) . . ? C26 C27 C28 122.21(17) . . ? C26 C27 C12 119.22(17) . . ? C28 C27 C12 118.57(16) . . ? C29 C28 C27 120.24(17) . . ? C29 C28 C18 118.51(18) . . ? C27 C28 C18 121.10(17) . . ? C30 C29 C28 117.21(18) . . ? C30 C29 C24 119.33(17) . . ? C28 C29 C24 123.45(17) . . ? C29 C30 C25 123.14(17) . . ? C29 C30 C31 129.77(19) . . ? C25 C30 C31 107.03(17) . . ? N1 C31 C30 110.34(18) . . ? N1 C31 H31 124.8 . . ? C30 C31 H31 124.8 . . ? C42 C32 N1 117.63(16) . . ? C42 C32 C25 133.97(18) . . ? N1 C32 C25 106.15(16) . . ? C36 C33 H33A 109.5 . . ? C36 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C36 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C38 C34 H34A 109.5 . . ? C38 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C38 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C40 C35 H35A 109.5 . . ? C40 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C40 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 C41 118.04(18) . . ? C37 C36 C33 120.36(19) . . ? C41 C36 C33 121.57(19) . . ? C38 C37 C36 122.4(2) . . ? C38 C37 H37 118.8 . . ? C36 C37 H37 118.8 . . ? C39 C38 C37 118.02(19) . . ? C39 C38 C34 120.4(2) . . ? C37 C38 C34 121.5(2) . . ? C40 C39 C38 122.20(19) . . ? C40 C39 H39 118.9 . . ? C38 C39 H39 118.9 . . ? C39 C40 C41 118.60(18) . . ? C39 C40 C35 119.97(18) . . ? C41 C40 C35 121.42(18) . . ? C40 C41 C36 120.70(18) . . ? C40 C41 C42 120.06(17) . . ? C36 C41 C42 118.97(17) . . ? C32 C42 C43 120.20(18) . . ? C32 C42 C41 123.93(16) . . ? C43 C42 C41 115.61(16) . . ? N2 C43 C44 108.23(17) . . ? N2 C43 C42 122.24(17) . . ? C44 C43 C42 129.53(19) . . ? C45 C44 C43 107.1(2) . . ? C45 C44 H44 126.4 . . ? C43 C44 H44 126.4 . . ? C46 C45 C44 107.20(19) . . ? C46 C45 H45 126.4 . . ? C44 C45 H45 126.4 . . ? N2 C46 C45 109.85(19) . . ? N2 C46 H46 125.1 . . ? C45 C46 H46 125.1 . . ? C31 N1 C32 109.91(16) . . ? C31 N1 B1 125.14(18) . . ? C32 N1 B1 124.80(16) . . ? C46 N2 C43 107.55(17) . . ? C46 N2 B1 127.63(18) . . ? C43 N2 B1 124.76(16) . . ? 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 B1 F2 1.375(3) . ? B1 F1 1.375(3) . ? B1 N2 1.520(3) . ? B1 N1 1.582(3) . ? C1 C2 1.378(3) . ? C1 C6 1.385(3) . ? C1 H1 0.9500 . ? C2 C3 1.384(3) . ? C2 H2 0.9500 . ? C3 C4 1.380(4) . ? C3 H3 0.9500 . ? C4 C5 1.382(3) . ? C4 H4 0.9500 . ? C5 C6 1.404(3) . ? C5 H5 0.9500 . ? C6 C26 1.492(3) . ? C7 C12 1.391(3) . ? C7 C8 1.392(3) . ? C7 H7 0.9500 . ? C8 C9 1.385(4) . ? C8 H8 0.9500 . ? C9 C10 1.380(4) . ? C9 H9 0.9500 . ? C10 C11 1.392(3) . ? C10 H10 0.9500 . ? C11 C12 1.390(3) . ? C11 H11 0.9500 . ? C12 C27 1.501(3) . ? C13 C18 1.382(3) . ? C13 C14 1.395(4) . ? C13 H13 0.9500 . ? C14 C15 1.371(5) . ? C14 H14 0.9500 . ? C15 C16 1.365(5) . ? C15 H15 0.9500 . ? C16 C17 1.390(3) . ? C16 H16 0.9500 . ? C17 C18 1.385(3) . ? C17 H17 0.9500 . ? C18 C28 1.498(3) . ? C19 C24 1.380(3) . ? C19 C20 1.392(3) . ? C19 H19 0.9500 . ? C20 C21 1.371(3) . ? C20 H20 0.9500 . ? C21 C22 1.375(3) . ? C21 H21 0.9500 . ? C22 C23 1.387(3) . ? C22 H22 0.9500 . ? C23 C24 1.383(3) . ? C23 H23 0.9500 . ? C24 C29 1.492(3) . ? C25 C26 1.413(3) . ? C25 C30 1.414(3) . ? C25 C32 1.461(3) . ? C26 C27 1.411(3) . ? C27 C28 1.421(3) . ? C28 C29 1.399(3) . ? C29 C30 1.406(3) . ? C30 C31 1.423(3) . ? C31 N1 1.317(2) . ? C31 H31 0.9500 . ? C32 C42 1.382(3) . ? C32 N1 1.414(2) . ? C33 C36 1.507(3) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C38 1.502(3) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C40 1.501(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.393(3) . ? C36 C41 1.407(3) . ? C37 C38 1.386(3) . ? C37 H37 0.9500 . ? C38 C39 1.386(3) . ? C39 C40 1.388(3) . ? C39 H39 0.9500 . ? C40 C41 1.400(3) . ? C41 C42 1.489(3) . ? C42 C43 1.431(3) . ? C43 N2 1.380(3) . ? C43 C44 1.397(3) . ? C44 C45 1.390(3) . ? C44 H44 0.9500 . ? C45 C46 1.378(3) . ? C45 H45 0.9500 . ? C46 N2 1.358(3) . ? C46 H46 0.9500 . ?