#------------------------------------------------------------------------------ #$Date: 2024-11-13 00:36:27 +0200 (Wed, 13 Nov 2024) $ #$Revision: 295881 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573094.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_1573094 loop_ _publ_author_name 'Kardela, Marlena' 'Dziuk, B\/la\.zej' 'Szostak, Roman' 'Szostak, Michal' 'Bisz, Elwira' _publ_section_title ; IBzH (IBenzhydryl): Sterically-Flexible N-Aliphatic N-Heterocyclic Carbenes (NHC) for Iron-Catalyzed C(sp3)--C(sp2) Cross-Coupling of Unactivated Haloalkanes ; _journal_name_full 'Catalysis Science & Technology' _journal_paper_doi 10.1039/D4CY01315H _journal_year 2024 _chemical_formula_moiety 'C29 H24 N2 Se' _chemical_formula_sum 'C29 H24 N2 Se' _chemical_formula_weight 479.46 _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_date 2024-10-23 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-10-23 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.9350(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.30910(10) _cell_length_b 25.5056(2) _cell_length_c 11.35770(10) _cell_measurement_reflns_used 17831 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.279 _cell_measurement_theta_min 3.466 _cell_volume 2290.06(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.15 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0170 _diffrn_reflns_av_unetI/netI 0.0129 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 17831 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.279 _diffrn_reflns_theta_min 3.466 _exptl_absorpt_coefficient_mu 2.353 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68713 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015). ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.334 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.044 _refine_ls_extinction_coef 0.00116(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 290 _refine_ls_number_reflns 4442 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0252 _refine_ls_R_factor_gt 0.0244 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.4481P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0623 _refine_ls_wR_factor_ref 0.0627 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4302 _reflns_number_total 4442 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01315h2.cif _cod_data_source_block bdbzh _cod_database_code 1573094 _shelx_shelxl_version_number 2014/7 _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. ; _exptl_absorpt_special_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET) (compiled Apr 11 2014,15:12:41) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Ternary CH refined with riding coordinates: C4(H4), C17(H17) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29) ; _shelx_res_file ; bdbzh.res created by SHELXL-2014/7 TITL bd.bzh.se_auto_a.res in P2(1)/n REM Old TITL BD in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.153, Rweak 0.011, Alpha 0.021, Orientation as input REM Formula found by SHELXT: C29 N8 Se REM ##### CELL 1.54184 8.3091 25.5056 11.3577 90 107.935 90 ZERR 4 0.0001 0.0002 0.0001 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Se UNIT 116 96 8 4 L.S. 4 PLAN 2 TEMP -173 CONF LIST 4 MORE -1 HTAB BOND $H fmap 2 acta OMIT 0 154 REM REM REM WGHT 0.028200 1.448100 EXTI 0.001165 FVAR 0.53506 SE1 4 0.752169 0.638974 0.868810 11.00000 0.01792 0.01476 = 0.03672 0.00136 -0.00753 0.00140 N1 3 0.419388 0.634340 0.692381 11.00000 0.01485 0.01166 = 0.01934 -0.00091 0.00106 0.00015 N2 3 0.497594 0.714135 0.747345 11.00000 0.01705 0.01213 = 0.02014 -0.00137 -0.00082 0.00018 C1 1 0.549553 0.663423 0.765356 11.00000 0.01589 0.01341 = 0.01983 -0.00068 0.00234 -0.00094 C2 1 0.286689 0.667062 0.630642 11.00000 0.01528 0.01690 = 0.02071 -0.00065 -0.00008 0.00170 AFIX 43 H2 2 0.181241 0.656459 0.574600 11.00000 -1.20000 AFIX 0 C3 1 0.334942 0.716458 0.664783 11.00000 0.01751 0.01617 = 0.02078 0.00000 -0.00094 0.00328 AFIX 43 H3 2 0.269909 0.747273 0.637529 11.00000 -1.20000 AFIX 0 C4 1 0.420645 0.576773 0.683911 11.00000 0.01528 0.01100 = 0.02123 -0.00108 0.00427 0.00050 AFIX 13 H4 2 0.542070 0.565793 0.710157 11.00000 -1.20000 AFIX 0 C5 1 0.344702 0.559931 0.548675 11.00000 0.01530 0.01244 = 0.02075 -0.00098 0.00590 0.00272 C6 1 0.393757 0.585867 0.456920 11.00000 0.02024 0.01595 = 0.02946 -0.00090 0.01261 -0.00113 AFIX 43 H6 2 0.469674 0.614662 0.478797 11.00000 -1.20000 AFIX 0 C7 1 0.333133 0.570135 0.334528 11.00000 0.03003 0.02049 = 0.02525 0.00173 0.01668 0.00271 AFIX 43 H7 2 0.366730 0.588378 0.273023 11.00000 -1.20000 AFIX 0 C8 1 0.223593 0.527867 0.301343 11.00000 0.02857 0.02209 = 0.01908 -0.00186 0.00840 0.00402 AFIX 43 H8 2 0.183256 0.516755 0.217521 11.00000 -1.20000 AFIX 0 C9 1 0.173343 0.501924 0.391511 11.00000 0.02503 0.01833 = 0.02303 -0.00258 0.00562 -0.00339 AFIX 43 H9 2 0.097739 0.473067 0.369229 11.00000 -1.20000 AFIX 0 C10 1 0.233157 0.517968 0.514475 11.00000 0.02202 0.01644 = 0.02037 0.00043 0.00709 -0.00268 AFIX 43 H10 2 0.197495 0.500108 0.575518 11.00000 -1.20000 AFIX 0 C11 1 0.340870 0.550894 0.772939 11.00000 0.01749 0.01484 = 0.01595 -0.00388 0.00263 -0.00247 C12 1 0.396107 0.501143 0.817542 11.00000 0.02552 0.02026 = 0.02474 0.00268 0.00992 0.00591 AFIX 43 H12 2 0.484461 0.484946 0.793956 11.00000 -1.20000 AFIX 0 C13 1 0.324422 0.474718 0.895937 11.00000 0.03199 0.01981 = 0.02445 0.00456 0.00861 0.00278 AFIX 43 H13 2 0.362544 0.440543 0.924575 11.00000 -1.20000 AFIX 0 C14 1 0.197372 0.498281 0.932226 11.00000 0.02800 0.02565 = 0.02211 -0.00107 0.00981 -0.00514 AFIX 43 H14 2 0.148513 0.480504 0.986381 11.00000 -1.20000 AFIX 0 C15 1 0.141958 0.547834 0.889228 11.00000 0.02987 0.02591 = 0.03535 -0.00193 0.01869 0.00138 AFIX 43 H15 2 0.055089 0.564149 0.914357 11.00000 -1.20000 AFIX 0 C16 1 0.212334 0.574044 0.809413 11.00000 0.02658 0.01645 = 0.03077 0.00008 0.01172 0.00328 AFIX 43 H16 2 0.172336 0.607935 0.779694 11.00000 -1.20000 AFIX 0 C17 1 0.603240 0.759255 0.806526 11.00000 0.01773 0.01161 = 0.01915 -0.00067 -0.00109 -0.00109 AFIX 13 H17 2 0.689407 0.745236 0.882187 11.00000 -1.20000 AFIX 0 C18 1 0.701313 0.782321 0.726266 11.00000 0.01948 0.01208 = 0.02263 -0.00401 0.00430 0.00198 C19 1 0.620862 0.799370 0.605765 11.00000 0.01999 0.01953 = 0.02317 -0.00127 0.00380 0.00254 AFIX 43 H19 2 0.502761 0.793895 0.569780 11.00000 -1.20000 AFIX 0 C20 1 0.711958 0.824286 0.537933 11.00000 0.03020 0.02209 = 0.02478 -0.00037 0.01016 0.00432 AFIX 43 H20 2 0.655858 0.835906 0.456080 11.00000 -1.20000 AFIX 0 C21 1 0.884805 0.832260 0.589417 11.00000 0.03102 0.02124 = 0.03387 -0.00833 0.01891 -0.00258 AFIX 43 H21 2 0.946546 0.850169 0.543896 11.00000 -1.20000 AFIX 0 C22 1 0.966725 0.813923 0.707670 11.00000 0.02093 0.02509 = 0.03435 -0.01263 0.00915 -0.00305 AFIX 43 H22 2 1.085542 0.818287 0.742239 11.00000 -1.20000 AFIX 0 C23 1 0.875220 0.789094 0.776008 11.00000 0.01999 0.01892 = 0.02526 -0.00647 0.00301 0.00080 AFIX 43 H23 2 0.932057 0.776724 0.857074 11.00000 -1.20000 AFIX 0 C24 1 0.497211 0.798649 0.851876 11.00000 0.01658 0.01446 = 0.01667 -0.00223 -0.00087 -0.00275 C25 1 0.424944 0.781773 0.941287 11.00000 0.02476 0.02103 = 0.02242 0.00195 0.00400 -0.00559 AFIX 43 H25 2 0.433969 0.745950 0.965348 11.00000 -1.20000 AFIX 0 C26 1 0.340498 0.816365 0.995329 11.00000 0.02317 0.03447 = 0.02631 -0.00314 0.00953 -0.00906 AFIX 43 H26 2 0.293167 0.804359 1.056666 11.00000 -1.20000 AFIX 0 C27 1 0.325007 0.868766 0.959694 11.00000 0.01860 0.02959 = 0.03208 -0.01143 0.00826 -0.00328 AFIX 43 H27 2 0.268491 0.892819 0.997275 11.00000 -1.20000 AFIX 0 C28 1 0.392684 0.885609 0.868922 11.00000 0.02074 0.01767 = 0.03222 -0.00339 0.00555 0.00000 AFIX 43 H28 2 0.380450 0.921231 0.843264 11.00000 -1.20000 AFIX 0 C29 1 0.478676 0.850739 0.814803 11.00000 0.01998 0.01668 = 0.02100 -0.00063 0.00471 -0.00161 AFIX 43 H29 2 0.524502 0.862674 0.752597 11.00000 -1.20000 AFIX 0 HKLF 4 REM bd.bzh.se_auto_a.res in P2(1)/n REM R1 = 0.0244 for 4302 Fo > 4sig(Fo) and 0.0252 for all 4442 data REM 290 parameters refined using 0 restraints END WGHT 0.0282 1.4474 REM Instructions for potential hydrogen bonds HTAB C4 Se1 HTAB C17 Se1 REM Highest difference peak 0.334, deepest hole -0.502, 1-sigma level 0.044 Q1 1 0.3685 0.5638 0.7223 11.00000 0.05 0.33 Q2 1 0.3756 0.5705 0.6160 11.00000 0.05 0.32 ; _shelx_res_checksum 22630 _shelx_hkl_file ; 0 0 -1 0.95 0.19 0 0 -1 0.35 0.09 0 0 1 0.64 0.17 0 0 -1 0.20 0.15 0 0 1 1.33 0.17 0 0 -1 0.20 0.14 0 0 -2 2398.75 30.31 0 0 -2 2449.12 30.65 0 0 -2 2380.38 30.34 0 0 -2 2342.03 30.72 0 0 -2 2374.88 30.13 0 0 -2 2371.62 30.83 0 0 -3 1.53 0.31 0 0 -3 0.35 0.46 0 0 -3 0.23 0.41 0 0 -3 0.55 0.21 0 0 -3 0.23 0.25 0 0 -4 1273.14 16.98 0 0 -4 1304.60 18.43 0 0 -4 1273.78 16.89 0 0 -4 1279.92 17.97 0 0 -4 1324.65 18.14 0 0 -4 1247.03 16.45 0 0 -4 1254.11 17.56 0 0 -5 1.39 0.80 0 0 -5 0.28 0.66 0 0 -5 0.35 0.67 0 0 -5 0.39 0.64 0 0 -5 0.36 0.59 0 0 -5 0.68 0.41 0 0 -6 122.26 4.15 0 0 -6 112.32 3.70 0 0 -6 113.11 3.48 0 0 -6 114.58 3.23 0 0 6 122.83 3.15 0 0 -6 121.06 3.87 0 0 -7 1.36 0.61 0 0 -7 0.79 0.76 0 0 -7 0.92 0.72 0 0 -7 -0.18 0.92 0 0 -7 0.62 0.78 0 0 -7 0.80 0.79 0 0 -8 295.18 6.41 0 0 -8 295.32 7.53 0 0 -8 305.36 7.11 0 0 -8 302.57 7.82 0 0 -8 314.38 8.44 0 0 -8 297.09 8.30 0 0 -9 0.07 0.80 0 0 -9 0.28 0.95 0 0 -9 1.29 0.98 0 0 -9 -0.49 1.41 0 0 -9 2.07 1.23 0 0 -10 7.51 1.29 0 0 -10 7.97 1.72 0 0 -10 7.19 1.51 0 0 -11 0.07 0.77 0 0 -12 316.54 6.39 0 0 -12 324.29 8.16 0 -1 1 43.54 0.74 0 1 -1 45.13 0.74 0 1 -1 45.79 0.99 0 -1 -1 44.25 0.90 0 1 -1 41.68 0.94 0 1 1 42.35 0.82 0 1 -1 44.53 0.93 0 1 -1 44.46 0.96 0 -1 -1 44.57 0.82 0 1 -1 47.03 1.01 0 1 -1 45.24 0.86 0 1 -1 45.24 0.88 0 -1 -1 45.19 0.97 0 1 -1 41.80 0.94 0 1 -1 43.08 0.95 0 1 -2 2138.60 27.24 0 -1 -2 2119.45 26.92 0 1 -2 2140.63 27.09 0 1 -2 2053.37 27.17 0 -1 -2 2189.03 27.01 0 1 -2 2110.22 27.33 0 -1 -2 2106.66 27.27 0 1 -2 2137.45 27.33 0 -1 2 2069.06 26.53 0 1 -2 1978.31 27.17 0 1 -2 2050.30 27.13 0 1 -2 2128.30 26.84 0 1 -2 2107.30 26.52 0 -1 -3 840.86 11.77 0 1 -3 859.00 11.51 0 1 -3 856.80 12.10 0 1 -3 884.65 11.72 0 1 -3 886.69 12.35 0 -1 -3 877.05 11.51 0 -1 -3 863.46 12.39 0 1 -3 890.95 12.50 0 1 -3 859.25 11.24 0 1 -3 873.06 12.33 0 -1 -4 210.54 3.76 0 1 -4 209.76 3.49 0 1 -4 207.10 4.62 0 -1 -4 217.81 4.67 0 -1 -4 198.30 3.47 0 -1 -4 209.06 4.28 0 1 -4 209.78 3.60 0 -1 -4 205.48 4.34 0 1 -4 200.55 4.25 0 -1 -4 214.43 4.41 0 1 -4 204.23 4.40 0 -1 -4 208.84 3.34 0 1 -4 210.00 3.05 0 1 -4 216.40 4.07 0 -1 -5 1522.14 20.43 0 1 -5 1453.49 19.98 0 -1 -5 1544.23 22.17 0 1 -5 1533.93 22.19 0 1 -5 1567.74 21.85 0 -1 -5 1422.88 19.88 0 1 -5 1563.42 21.49 0 -1 -5 1533.35 21.61 0 -1 -5 1513.04 21.68 0 -1 -5 1560.21 21.83 0 1 -5 1535.50 21.86 0 -1 -5 1492.62 20.99 0 1 -5 1515.93 20.93 0 -1 5 1508.26 20.47 0 -1 -6 448.48 8.42 0 1 -6 439.61 8.64 0 1 -6 434.96 9.01 0 -1 -6 445.36 9.04 0 1 -6 433.34 7.99 0 -1 -6 425.09 7.75 0 -1 -6 446.07 8.68 0 1 -6 449.43 8.73 0 -1 -7 0.61 1.03 0 1 -7 1.79 1.16 0 -1 -7 1.86 0.82 0 -1 -7 2.74 0.86 0 1 -7 1.34 0.68 0 1 -7 1.89 0.92 0 -1 -7 2.04 0.89 0 1 -7 1.44 0.88 0 1 -7 2.53 0.94 0 -1 -7 2.43 0.74 0 1 -7 1.80 0.69 0 1 -7 2.09 0.87 0 -1 -7 5.77 1.11 0 1 -8 193.59 5.93 0 -1 -8 194.62 5.67 0 -1 -8 196.25 5.50 0 1 -8 193.94 5.29 0 -1 -8 198.49 6.44 0 1 -8 205.12 6.58 0 1 -8 201.34 6.53 0 -1 -8 201.07 6.49 0 -1 -8 198.45 6.02 0 1 -8 190.36 6.05 0 -1 -8 189.94 4.89 0 -1 -8 196.69 5.72 0 1 -8 197.19 5.58 0 -1 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2 -5 43.19 2.53 9 -2 -5 44.27 2.45 -9 2 5 45.50 2.72 -9 -2 5 41.67 2.83 9 2 -4 25.19 1.86 -9 2 4 23.88 2.10 -9 -2 4 27.80 2.36 -9 2 3 93.15 3.91 -9 -2 3 84.76 3.95 -9 -2 2 149.01 4.34 -9 2 2 149.41 5.05 -9 -2 2 143.52 5.07 -9 -2 1 28.36 1.90 -9 2 1 28.92 2.17 -9 -2 1 31.13 2.27 -9 -2 0 567.21 10.29 -9 -2 0 572.60 10.98 -9 2 0 554.08 10.86 -9 -2 -1 1.04 0.68 -9 2 -1 -0.25 0.73 -9 -2 -1 0.78 0.63 9 -3 -10 9.69 0.99 9 3 -10 10.31 1.01 9 -3 -9 3.43 0.87 9 3 -9 3.48 0.89 9 -3 -8 2.18 0.79 9 3 -8 0.85 0.81 -9 -3 8 1.96 0.95 9 3 -7 43.07 2.52 9 -3 -7 43.32 2.42 -9 3 7 32.37 2.09 -9 -3 7 32.10 2.35 9 3 -6 155.26 4.98 9 -3 -6 151.52 4.70 -9 3 6 146.14 4.74 -9 -3 6 139.54 5.04 9 3 -5 222.03 6.02 9 -3 -5 197.04 5.42 -9 3 5 215.89 6.04 -9 -3 5 203.58 6.36 9 3 -4 242.02 6.17 -9 3 4 237.09 6.53 -9 -3 4 242.16 6.95 -9 3 3 4.31 1.14 -9 -3 3 4.31 1.18 -9 -3 2 58.75 2.64 -9 3 2 57.67 2.99 -9 3 2 53.99 2.87 -9 -3 2 58.53 3.13 -9 -3 1 0.38 0.74 -9 3 1 1.01 0.87 -9 -3 1 0.65 0.87 -9 -3 0 1.01 0.74 -9 3 0 0.78 0.81 -9 -3 0 0.50 0.79 -9 3 -1 118.65 3.83 -9 -3 -1 115.58 3.55 9 -4 -10 6.90 0.86 9 4 -10 9.22 0.95 9 -4 -9 13.08 1.24 9 4 -9 14.50 1.37 9 -4 -8 62.73 2.74 9 4 -8 62.82 2.89 9 4 -7 11.80 1.46 9 -4 -7 14.82 1.50 -9 4 7 13.73 1.39 -9 -4 7 12.32 1.65 9 -4 -6 31.20 2.07 -9 4 6 27.11 2.00 -9 -4 6 28.87 2.31 9 4 -5 13.48 1.57 -9 4 5 14.41 1.60 -9 -4 5 12.99 1.78 9 4 -4 162.92 4.96 -9 4 4 174.81 5.30 -9 -4 4 161.97 5.55 -9 4 3 41.54 2.56 -9 -4 3 40.45 2.68 -9 -4 2 2.64 0.81 -9 4 2 2.52 0.98 -9 -4 2 3.25 1.09 -9 4 2 1.46 0.89 -9 -4 1 482.54 9.31 -9 4 1 471.73 9.73 -9 -4 1 463.39 9.78 -9 4 0 89.65 3.41 -9 -4 0 82.36 3.31 -9 -4 0 82.57 3.17 -9 4 -1 205.57 5.16 -9 -4 -1 186.53 4.75 -9 -4 -2 8.04 0.89 9 -5 -10 59.70 2.20 9 -5 -9 89.18 3.07 9 5 -9 90.93 3.21 9 -5 -8 18.87 1.56 9 5 -8 20.44 1.71 9 5 -7 306.32 7.14 9 -5 -7 292.02 6.61 9 5 -6 22.10 1.93 9 -5 -6 19.36 1.62 -9 5 6 19.65 1.66 -9 -5 6 18.21 1.96 -9 5 5 135.51 4.44 -9 -5 5 131.63 4.91 -9 5 4 0.99 0.86 -9 -5 4 -0.36 1.04 -9 5 3 90.25 3.76 -9 5 3 89.49 3.66 -9 -5 3 86.43 3.83 -9 -5 2 7.40 1.10 -9 5 2 6.94 1.23 -9 5 2 8.21 1.28 -9 -5 2 8.75 1.37 -9 -5 1 65.15 2.88 -9 5 1 67.48 3.05 -9 -5 1 71.18 3.16 -9 -5 0 0.90 0.75 -9 5 0 0.58 0.74 -9 -5 0 1.04 0.68 -9 5 -1 187.81 4.84 -9 -5 -1 195.97 4.78 -9 -5 -2 36.89 1.69 9 -6 -9 45.05 2.10 9 6 -9 49.89 2.28 9 6 -8 60.91 2.76 9 -6 -8 59.91 2.57 9 6 -7 1.63 0.97 9 -6 -7 2.23 0.82 -9 -6 7 2.44 1.06 -9 6 6 15.77 1.43 -9 -6 6 14.69 1.74 -9 6 5 30.50 2.03 -9 -6 5 29.70 2.33 -9 6 4 400.70 8.54 -9 -6 4 386.12 9.08 -9 6 3 11.15 1.51 -9 6 3 12.33 1.45 -9 -6 3 13.06 1.57 -9 -6 2 71.46 2.97 -9 6 2 66.74 3.03 -9 6 2 77.14 3.33 -9 -6 2 61.59 3.06 -9 -6 1 210.39 5.45 -9 6 1 208.00 5.52 -9 6 1 213.05 5.55 -9 -6 1 217.12 5.65 -9 6 1 214.81 5.61 -9 6 0 614.92 11.03 -9 -6 0 606.21 10.86 -9 -6 -1 29.41 1.71 -9 -6 -2 5.17 0.76 9 -7 -9 37.53 1.84 9 7 -9 39.46 1.97 9 7 -8 28.43 1.90 9 -7 -8 27.92 1.71 -9 -7 7 2.75 0.97 9 -7 -7 5.67 1.05 9 7 -7 5.18 1.10 9 -7 -7 4.61 0.89 9 -7 -6 273.32 6.50 9 -7 -6 274.42 6.10 -9 7 5 7.68 1.12 -9 -7 5 8.03 1.42 -9 7 4 23.65 1.78 -9 -7 4 23.50 2.03 -9 7 3 106.86 3.81 -9 -7 3 104.02 4.00 -9 7 3 115.88 4.19 -9 -7 2 480.25 9.33 -9 7 2 479.47 9.54 -9 7 2 495.93 9.77 -9 -7 2 477.61 9.67 -9 -7 1 19.99 1.63 -9 7 1 21.84 1.68 -9 7 1 19.56 1.57 -9 7 1 19.89 1.61 -9 -7 0 21.96 1.60 -9 7 0 21.85 1.59 -9 -7 -1 12.27 1.16 -9 -7 -2 424.57 7.30 9 -8 -9 2.73 0.65 9 8 -9 3.19 0.71 9 -8 -8 92.30 3.07 9 8 -8 96.77 3.39 9 -8 -7 0.37 0.64 -9 -8 7 1.49 0.91 9 -8 -7 1.11 0.73 -9 -8 6 2.06 0.98 9 -8 -6 1.35 0.80 -9 -8 5 196.39 5.74 -9 8 4 66.90 3.13 -9 8 4 72.37 2.91 -9 -8 4 66.41 3.16 -9 8 3 233.43 5.74 -9 8 3 236.29 6.18 -9 -8 3 218.09 5.93 -9 -8 2 38.20 2.18 -9 8 2 40.95 2.19 -9 -8 2 37.55 2.17 -9 8 2 45.54 2.42 -9 -8 1 85.35 3.20 -9 8 1 84.98 3.13 -9 8 1 87.21 3.24 -9 8 1 82.91 3.16 -9 -8 0 151.06 4.25 -9 8 0 162.61 4.25 -9 -8 -1 92.84 2.96 9 9 -9 19.65 1.29 9 9 -8 42.45 2.12 9 -9 -8 38.82 1.87 9 -9 -7 281.16 6.11 9 -9 -7 297.72 5.78 -9 -9 6 2.42 0.86 9 -9 -6 1.70 0.75 -9 -9 5 39.35 2.37 9 -9 -5 37.25 2.09 -9 -9 4 57.41 2.84 -9 9 4 70.45 3.13 -9 -9 3 140.67 4.06 -9 9 3 148.60 4.18 -9 9 3 159.82 4.71 -9 -9 3 128.77 4.19 -9 9 2 48.57 2.29 -9 9 2 53.45 2.59 -9 -9 1 150.73 4.37 -9 9 1 157.43 4.28 -9 9 1 166.02 4.54 -9 9 1 165.75 4.51 -9 -9 0 22.15 1.55 -9 -9 -1 187.74 4.38 9 10 -8 6.73 0.96 9 -10 -8 4.90 0.76 9 -10 -7 2.04 0.64 9 -10 -6 2.56 0.78 -9 -10 6 2.50 0.90 -9 10 6 3.12 0.90 -9 10 5 81.13 3.21 -9 -10 5 59.63 2.80 -9 10 4 108.98 3.79 -9 -10 4 88.86 3.35 -9 -10 3 1.14 0.73 -9 10 3 1.49 0.80 -9 -10 2 4.28 0.88 -9 10 2 3.57 0.88 -9 10 2 3.55 0.94 -9 -10 1 16.07 1.38 -9 10 1 19.80 1.50 -9 10 1 17.94 1.41 -9 -10 0 51.90 2.23 -9 -10 -1 44.47 1.87 9 11 -8 85.07 2.76 -9 11 6 200.37 5.08 -9 11 5 87.87 3.22 -9 -11 5 58.49 2.63 -9 11 4 47.74 2.42 -9 -11 3 0.39 0.59 -9 11 3 0.36 0.68 -9 11 2 108.89 3.51 -9 11 2 106.33 3.47 -9 -11 1 40.80 2.03 -9 11 1 42.59 2.03 -9 -11 0 59.48 2.31 -9 12 5 10.12 1.19 -9 12 4 125.55 3.85 -9 -12 3 42.13 1.92 -9 12 3 50.86 2.34 -9 -12 2 121.60 3.51 -9 12 2 132.62 3.78 -9 -12 1 3.16 0.70 -9 12 1 2.21 0.66 -9 -12 0 406.95 7.20 9 -13 -7 2.02 0.60 9 -13 -6 4.06 0.71 9 -13 -5 34.58 1.59 -9 13 3 157.12 4.16 -9 13 2 30.40 1.67 -9 -13 2 25.46 1.50 -9 13 1 70.14 2.37 -9 -13 1 64.13 2.27 -9 14 5 184.00 4.28 -9 14 4 35.33 1.76 -9 14 3 109.52 3.23 -9 14 2 22.59 1.37 0 0 0 0.00 0.00 TITL BD in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 8.309154 25.505654 11.357690 90.0000 107.9351 90.0000 ZERR 6.00 0.000088 0.000230 0.000114 0.0000 0.0011 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Se UNIT 120.00 120.00 12.00 6.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 64567 _olex2_submission_special_instructions 'No special instructions were received' 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 Se1 Se 0.75217(2) 0.63897(2) 0.86881(2) 0.02675(8) Uani 1 1 d . . . . . N1 N 0.41939(15) 0.63434(4) 0.69238(11) 0.0162(2) Uani 1 1 d . . . . . N2 N 0.49759(15) 0.71414(4) 0.74735(11) 0.0179(2) Uani 1 1 d . . . . . C1 C 0.54955(17) 0.66342(5) 0.76536(13) 0.0171(3) Uani 1 1 d . . . . . C2 C 0.28669(18) 0.66706(6) 0.63064(13) 0.0189(3) Uani 1 1 d . . . . . H2 H 0.1812 0.6565 0.5746 0.023 Uiso 1 1 calc R U . . . C3 C 0.33494(18) 0.71646(6) 0.66478(13) 0.0197(3) Uani 1 1 d . . . . . H3 H 0.2699 0.7473 0.6375 0.024 Uiso 1 1 calc R U . . . C4 C 0.42065(17) 0.57677(5) 0.68391(13) 0.0161(3) Uani 1 1 d . . . . . H4 H 0.5421 0.5658 0.7102 0.019 Uiso 1 1 calc R U . . . C5 C 0.34470(17) 0.55993(5) 0.54867(13) 0.0161(3) Uani 1 1 d . . . . . C6 C 0.39376(18) 0.58587(6) 0.45692(14) 0.0208(3) Uani 1 1 d . . . . . H6 H 0.4697 0.6147 0.4788 0.025 Uiso 1 1 calc R U . . . C7 C 0.3331(2) 0.57014(6) 0.33453(14) 0.0234(3) Uani 1 1 d . . . . . H7 H 0.3667 0.5884 0.2730 0.028 Uiso 1 1 calc R U . . . C8 C 0.22359(19) 0.52787(6) 0.30134(13) 0.0230(3) Uani 1 1 d . . . . . H8 H 0.1833 0.5168 0.2175 0.028 Uiso 1 1 calc R U . . . C9 C 0.17334(19) 0.50192(6) 0.39151(14) 0.0225(3) Uani 1 1 d . . . . . H9 H 0.0977 0.4731 0.3692 0.027 Uiso 1 1 calc R U . . . C10 C 0.23316(18) 0.51797(5) 0.51447(13) 0.0195(3) Uani 1 1 d . . . . . H10 H 0.1975 0.5001 0.5755 0.023 Uiso 1 1 calc R U . . . C11 C 0.34087(17) 0.55089(5) 0.77294(12) 0.0167(3) Uani 1 1 d . . . . . C12 C 0.3961(2) 0.50114(6) 0.81754(14) 0.0230(3) Uani 1 1 d . . . . . H12 H 0.4845 0.4849 0.7940 0.028 Uiso 1 1 calc R U . . . C13 C 0.3244(2) 0.47472(6) 0.89594(14) 0.0254(3) Uani 1 1 d . . . . . H13 H 0.3625 0.4405 0.9246 0.031 Uiso 1 1 calc R U . . . C14 C 0.1974(2) 0.49828(6) 0.93223(14) 0.0248(3) Uani 1 1 d . . . . . H14 H 0.1485 0.4805 0.9864 0.030 Uiso 1 1 calc R U . . . C15 C 0.1420(2) 0.54783(6) 0.88923(15) 0.0284(3) Uani 1 1 d . . . . . H15 H 0.0551 0.5641 0.9144 0.034 Uiso 1 1 calc R U . . . C16 C 0.2123(2) 0.57404(6) 0.80941(15) 0.0239(3) Uani 1 1 d . . . . . H16 H 0.1723 0.6079 0.7797 0.029 Uiso 1 1 calc R U . . . C17 C 0.60324(17) 0.75925(5) 0.80653(13) 0.0177(3) Uani 1 1 d . . . . . H17 H 0.6894 0.7452 0.8822 0.021 Uiso 1 1 calc R U . . . C18 C 0.70131(18) 0.78232(5) 0.72627(13) 0.0186(3) Uani 1 1 d . . . . . C19 C 0.62086(19) 0.79937(6) 0.60577(14) 0.0215(3) Uani 1 1 d . . . . . H19 H 0.5028 0.7939 0.5698 0.026 Uiso 1 1 calc R U . . . C20 C 0.7120(2) 0.82429(6) 0.53793(14) 0.0253(3) Uani 1 1 d . . . . . H20 H 0.6559 0.8359 0.4561 0.030 Uiso 1 1 calc R U . . . C21 C 0.8848(2) 0.83226(6) 0.58942(15) 0.0267(3) Uani 1 1 d . . . . . H21 H 0.9465 0.8502 0.5439 0.032 Uiso 1 1 calc R U . . . C22 C 0.9667(2) 0.81392(6) 0.70767(15) 0.0266(3) Uani 1 1 d . . . . . H22 H 1.0855 0.8183 0.7422 0.032 Uiso 1 1 calc R U . . . C23 C 0.87522(19) 0.78909(6) 0.77601(14) 0.0223(3) Uani 1 1 d . . . . . H23 H 0.9321 0.7767 0.8571 0.027 Uiso 1 1 calc R U . . . C24 C 0.49721(17) 0.79865(5) 0.85188(12) 0.0173(3) Uani 1 1 d . . . . . C25 C 0.42494(19) 0.78177(6) 0.94129(14) 0.0235(3) Uani 1 1 d . . . . . H25 H 0.4340 0.7460 0.9653 0.028 Uiso 1 1 calc R U . . . C26 C 0.3405(2) 0.81636(7) 0.99533(15) 0.0275(3) Uani 1 1 d . . . . . H26 H 0.2932 0.8044 1.0567 0.033 Uiso 1 1 calc R U . . . C27 C 0.32501(19) 0.86877(6) 0.95969(15) 0.0267(3) Uani 1 1 d . . . . . H27 H 0.2685 0.8928 0.9973 0.032 Uiso 1 1 calc R U . . . C28 C 0.39268(19) 0.88561(6) 0.86892(14) 0.0241(3) Uani 1 1 d . . . . . H28 H 0.3804 0.9212 0.8433 0.029 Uiso 1 1 calc R U . . . C29 C 0.47868(18) 0.85074(6) 0.81480(13) 0.0196(3) Uani 1 1 d . . . . . H29 H 0.5245 0.8627 0.7526 0.023 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.01792(10) 0.01476(10) 0.03672(12) 0.00136(6) -0.00753(7) 0.00140(5) N1 0.0148(6) 0.0117(5) 0.0193(6) -0.0009(4) 0.0011(5) 0.0002(4) N2 0.0171(6) 0.0121(5) 0.0201(6) -0.0014(4) -0.0008(5) 0.0002(4) C1 0.0159(7) 0.0134(6) 0.0198(7) -0.0007(5) 0.0023(5) -0.0009(5) C2 0.0153(6) 0.0169(7) 0.0207(7) -0.0007(5) -0.0001(5) 0.0017(5) C3 0.0175(7) 0.0162(7) 0.0208(7) 0.0000(5) -0.0009(5) 0.0033(5) C4 0.0153(6) 0.0110(6) 0.0212(7) -0.0011(5) 0.0043(5) 0.0005(5) C5 0.0153(6) 0.0124(6) 0.0208(7) -0.0010(5) 0.0059(5) 0.0027(5) C6 0.0202(7) 0.0159(7) 0.0295(8) -0.0009(6) 0.0126(6) -0.0011(5) C7 0.0300(8) 0.0205(7) 0.0252(7) 0.0017(6) 0.0167(6) 0.0027(6) C8 0.0286(8) 0.0221(7) 0.0191(7) -0.0019(6) 0.0084(6) 0.0040(6) C9 0.0250(8) 0.0183(7) 0.0230(7) -0.0026(6) 0.0056(6) -0.0034(6) C10 0.0220(7) 0.0164(7) 0.0204(7) 0.0004(5) 0.0071(6) -0.0027(5) C11 0.0175(7) 0.0148(6) 0.0159(6) -0.0039(5) 0.0026(5) -0.0025(5) C12 0.0255(8) 0.0203(7) 0.0247(7) 0.0027(6) 0.0099(6) 0.0059(6) C13 0.0320(8) 0.0198(7) 0.0245(7) 0.0046(6) 0.0086(6) 0.0028(6) C14 0.0280(8) 0.0257(8) 0.0221(7) -0.0011(6) 0.0098(6) -0.0051(6) C15 0.0299(8) 0.0259(8) 0.0354(9) -0.0019(7) 0.0187(7) 0.0014(6) C16 0.0266(8) 0.0164(7) 0.0308(8) 0.0001(6) 0.0117(6) 0.0033(6) C17 0.0177(7) 0.0116(6) 0.0192(6) -0.0007(5) -0.0011(5) -0.0011(5) C18 0.0195(7) 0.0121(6) 0.0226(7) -0.0040(5) 0.0043(6) 0.0020(5) C19 0.0200(7) 0.0195(7) 0.0232(7) -0.0013(6) 0.0038(6) 0.0025(6) C20 0.0302(8) 0.0221(7) 0.0248(7) -0.0004(6) 0.0102(6) 0.0043(6) C21 0.0310(8) 0.0212(7) 0.0339(8) -0.0083(6) 0.0189(7) -0.0026(6) C22 0.0209(7) 0.0251(8) 0.0344(8) -0.0126(6) 0.0091(6) -0.0031(6) C23 0.0200(7) 0.0189(7) 0.0253(7) -0.0065(6) 0.0030(6) 0.0008(6) C24 0.0166(7) 0.0145(6) 0.0167(6) -0.0022(5) -0.0009(5) -0.0027(5) C25 0.0248(8) 0.0210(7) 0.0224(7) 0.0019(6) 0.0040(6) -0.0056(6) C26 0.0232(8) 0.0345(9) 0.0263(8) -0.0031(7) 0.0095(6) -0.0091(7) C27 0.0186(7) 0.0296(8) 0.0321(8) -0.0114(7) 0.0083(6) -0.0033(6) C28 0.0207(7) 0.0177(7) 0.0322(8) -0.0034(6) 0.0055(6) 0.0000(6) C29 0.0200(7) 0.0167(7) 0.0210(7) -0.0006(5) 0.0047(6) -0.0016(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 109.77(11) . . ? C1 N1 C4 124.26(11) . . ? C2 N1 C4 125.96(12) . . ? C1 N2 C3 109.89(11) . . ? C1 N2 C17 123.79(11) . . ? C3 N2 C17 126.31(11) . . ? N1 C1 Se1 127.09(10) . . ? N2 C1 Se1 127.19(10) . . ? N2 C1 N1 105.71(12) . . ? N1 C2 H2 126.3 . . ? C3 C2 N1 107.34(12) . . ? C3 C2 H2 126.3 . . ? N2 C3 H3 126.4 . . ? C2 C3 N2 107.27(12) . . ? C2 C3 H3 126.4 . . ? N1 C4 H4 106.7 . . ? N1 C4 C5 109.66(11) . . ? N1 C4 C11 112.11(11) . . ? C5 C4 H4 106.7 . . ? C11 C4 H4 106.7 . . ? C11 C4 C5 114.58(11) . . ? C6 C5 C4 119.38(12) . . ? C10 C5 C4 121.97(12) . . ? C10 C5 C6 118.59(13) . . ? C5 C6 H6 119.6 . . ? C7 C6 C5 120.82(13) . . ? C7 C6 H6 119.6 . . ? C6 C7 H7 119.9 . . ? C6 C7 C8 120.26(13) . . ? C8 C7 H7 119.9 . . ? C7 C8 H8 120.3 . . ? C7 C8 C9 119.47(14) . . ? C9 C8 H8 120.3 . . ? C8 C9 H9 119.8 . . ? C8 C9 C10 120.32(14) . . ? C10 C9 H9 119.8 . . ? C5 C10 C9 120.52(13) . . ? C5 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C12 C11 C4 118.42(12) . . ? C16 C11 C4 123.10(12) . . ? C16 C11 C12 118.46(13) . . ? C11 C12 H12 119.4 . . ? C13 C12 C11 121.18(14) . . ? C13 C12 H12 119.4 . . ? C12 C13 H13 120.1 . . ? C14 C13 C12 119.84(14) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 120.2 . . ? C15 C14 C13 119.60(14) . . ? C15 C14 H14 120.2 . . ? C14 C15 H15 119.7 . . ? C14 C15 C16 120.56(14) . . ? C16 C15 H15 119.7 . . ? C11 C16 C15 120.36(14) . . ? C11 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? N2 C17 H17 106.3 . . ? N2 C17 C18 112.50(11) . . ? N2 C17 C24 110.02(11) . . ? C18 C17 H17 106.3 . . ? C18 C17 C24 114.86(11) . . ? C24 C17 H17 106.3 . . ? C19 C18 C17 121.80(13) . . ? C23 C18 C17 119.18(13) . . ? C23 C18 C19 118.94(14) . . ? C18 C19 H19 119.7 . . ? C20 C19 C18 120.56(14) . . ? C20 C19 H19 119.7 . . ? C19 C20 H20 119.9 . . ? C21 C20 C19 120.20(14) . . ? C21 C20 H20 119.9 . . ? C20 C21 H21 120.2 . . ? C22 C21 C20 119.60(15) . . ? C22 C21 H21 120.2 . . ? C21 C22 H22 119.9 . . ? C21 C22 C23 120.20(14) . . ? C23 C22 H22 119.9 . . ? C18 C23 C22 120.44(14) . . ? C18 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C17 117.66(12) . . ? C29 C24 C17 123.32(13) . . ? C29 C24 C25 118.88(13) . . ? C24 C25 H25 119.5 . . ? C26 C25 C24 121.09(14) . . ? C26 C25 H25 119.5 . . ? C25 C26 H26 120.1 . . ? C25 C26 C27 119.87(14) . . ? C27 C26 H26 120.1 . . ? C26 C27 H27 120.3 . . ? C28 C27 C26 119.47(14) . . ? C28 C27 H27 120.3 . . ? C27 C28 H28 119.7 . . ? C27 C28 C29 120.66(14) . . ? C29 C28 H28 119.7 . . ? C24 C29 C28 120.01(14) . . ? C24 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? 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 Se1 C1 1.8400(14) . ? N1 C1 1.3619(18) . ? N1 C2 1.3885(18) . ? N1 C4 1.4717(16) . ? N2 C1 1.3590(17) . ? N2 C3 1.3888(18) . ? N2 C17 1.4776(17) . ? C2 H2 0.9500 . ? C2 C3 1.343(2) . ? C3 H3 0.9500 . ? C4 H4 1.0000 . ? C4 C5 1.5313(18) . ? C4 C11 1.5200(19) . ? C5 C6 1.3969(19) . ? C5 C10 1.3906(19) . ? C6 H6 0.9500 . ? C6 C7 1.384(2) . ? C7 H7 0.9500 . ? C7 C8 1.386(2) . ? C8 H8 0.9500 . ? C8 C9 1.387(2) . ? C9 H9 0.9500 . ? C9 C10 1.392(2) . ? C10 H10 0.9500 . ? C11 C12 1.391(2) . ? C11 C16 1.390(2) . ? C12 H12 0.9500 . ? C12 C13 1.389(2) . ? C13 H13 0.9500 . ? C13 C14 1.383(2) . ? C14 H14 0.9500 . ? C14 C15 1.382(2) . ? C15 H15 0.9500 . ? C15 C16 1.392(2) . ? C16 H16 0.9500 . ? C17 H17 1.0000 . ? C17 C18 1.516(2) . ? C17 C24 1.5266(19) . ? C18 C19 1.395(2) . ? C18 C23 1.391(2) . ? C19 H19 0.9500 . ? C19 C20 1.389(2) . ? C20 H20 0.9500 . ? C20 C21 1.389(2) . ? C21 H21 0.9500 . ? C21 C22 1.387(2) . ? C22 H22 0.9500 . ? C22 C23 1.395(2) . ? C23 H23 0.9500 . ? C24 C25 1.397(2) . ? C24 C29 1.388(2) . ? C25 H25 0.9500 . ? C25 C26 1.383(2) . ? C26 H26 0.9500 . ? C26 C27 1.391(2) . ? C27 H27 0.9500 . ? C27 C28 1.386(2) . ? C28 H28 0.9500 . ? C28 C29 1.396(2) . ? C29 H29 0.9500 . ? 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 N1 C2 C3 N2 0.14(16) . . . . ? N1 C4 C5 C6 45.10(16) . . . . ? N1 C4 C5 C10 -137.66(13) . . . . ? N1 C4 C11 C12 -151.42(13) . . . . ? N1 C4 C11 C16 30.27(18) . . . . ? N2 C17 C18 C19 55.63(17) . . . . ? N2 C17 C18 C23 -127.61(13) . . . . ? N2 C17 C24 C25 61.56(16) . . . . ? N2 C17 C24 C29 -122.74(14) . . . . ? C1 N1 C2 C3 0.35(16) . . . . ? C1 N1 C4 C5 -138.01(13) . . . . ? C1 N1 C4 C11 93.52(15) . . . . ? C1 N2 C3 C2 -0.59(17) . . . . ? C1 N2 C17 C18 93.16(16) . . . . ? C1 N2 C17 C24 -137.40(13) . . . . ? C2 N1 C1 Se1 178.37(10) . . . . ? C2 N1 C1 N2 -0.70(16) . . . . ? C2 N1 C4 C5 43.45(18) . . . . ? C2 N1 C4 C11 -85.01(16) . . . . ? C3 N2 C1 Se1 -178.27(11) . . . . ? C3 N2 C1 N1 0.79(16) . . . . ? C3 N2 C17 C18 -85.55(16) . . . . ? C3 N2 C17 C24 43.88(18) . . . . ? C4 N1 C1 Se1 -0.4(2) . . . . ? C4 N1 C1 N2 -179.44(12) . . . . ? C4 N1 C2 C3 179.06(13) . . . . ? C4 C5 C6 C7 177.18(13) . . . . ? C4 C5 C10 C9 -176.59(13) . . . . ? C4 C11 C12 C13 -177.89(13) . . . . ? C4 C11 C16 C15 178.63(14) . . . . ? C5 C4 C11 C12 82.76(16) . . . . ? C5 C4 C11 C16 -95.55(16) . . . . ? C5 C6 C7 C8 -0.6(2) . . . . ? C6 C5 C10 C9 0.7(2) . . . . ? C6 C7 C8 C9 0.9(2) . . . . ? C7 C8 C9 C10 -0.4(2) . . . . ? C8 C9 C10 C5 -0.4(2) . . . . ? C10 C5 C6 C7 -0.2(2) . . . . ? C11 C4 C5 C6 172.19(12) . . . . ? C11 C4 C5 C10 -10.57(18) . . . . ? C11 C12 C13 C14 -0.9(2) . . . . ? C12 C11 C16 C15 0.3(2) . . . . ? C12 C13 C14 C15 0.5(2) . . . . ? C13 C14 C15 C16 0.3(2) . . . . ? C14 C15 C16 C11 -0.7(2) . . . . ? C16 C11 C12 C13 0.5(2) . . . . ? C17 N2 C1 Se1 2.8(2) . . . . ? C17 N2 C1 N1 -178.11(12) . . . . ? C17 N2 C3 C2 178.27(13) . . . . ? C17 C18 C19 C20 174.65(13) . . . . ? C17 C18 C23 C22 -175.00(13) . . . . ? C17 C24 C25 C26 173.95(13) . . . . ? C17 C24 C29 C28 -174.04(13) . . . . ? C18 C17 C24 C25 -170.29(12) . . . . ? C18 C17 C24 C29 5.41(19) . . . . ? C18 C19 C20 C21 0.3(2) . . . . ? C19 C18 C23 C22 1.9(2) . . . . ? C19 C20 C21 C22 1.8(2) . . . . ? C20 C21 C22 C23 -2.0(2) . . . . ? C21 C22 C23 C18 0.2(2) . . . . ? C23 C18 C19 C20 -2.1(2) . . . . ? C24 C17 C18 C19 -71.27(16) . . . . ? C24 C17 C18 C23 105.49(14) . . . . ? C24 C25 C26 C27 0.7(2) . . . . ? C25 C24 C29 C28 1.6(2) . . . . ? C25 C26 C27 C28 0.9(2) . . . . ? C26 C27 C28 C29 -1.2(2) . . . . ? C27 C28 C29 C24 -0.1(2) . . . . ? C29 C24 C25 C26 -1.9(2) . . . . ?