#Supplementary Material (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Paul Kelly' 'Mark Elsegood' 'Gillian Reid' 'Paul M Staniland' _publ_contact_author_name 'Paul Kelly' _publ_contact_author_email P.F.KELLY@LBORO.AC.UK _publ_section_title ; The first use of the free selenimide Ph2Se=NH as a synthon; the synthesis and X-ray crystal structure of [Ph2SeNSePh2][BPh4] ; # Attachment 'Ph2SeNSePh2cif.cif' data_pk105a _database_code_depnum_ccdc_archive 'CCDC 684566' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H20 N Se2 1+, C24 H20 B 1-' _chemical_formula_sum 'C48 H40 B N Se2' _chemical_formula_weight 799.54 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9985(4) _cell_length_b 15.9145(6) _cell_length_c 24.0519(10) _cell_angle_alpha 85.7218(6) _cell_angle_beta 76.9512(6) _cell_angle_gamma 71.9053(6) _cell_volume 3898.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 47134 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 30.49 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 1.931 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.520 _exptl_absorpt_correction_T_max 0.877 _exptl_absorpt_process_details 'SADABS v2007/2, Sheldrick, G.M., (2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX 2 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 47137 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_sigmaI/netI 0.0439 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 0.87 _diffrn_reflns_theta_max 31.87 _reflns_number_total 24038 _reflns_number_gt 17868 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX 2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.3801P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24038 _refine_ls_number_parameters 937 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0918 _refine_ls_wR_factor_gt 0.0840 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.59466(17) 0.13005(12) 0.44935(7) 0.0314(4) Uani 1 1 d . . . Se1 Se 0.590091(18) 0.194638(12) 0.508644(8) 0.02503(5) Uani 1 1 d . . . C1 C 0.60554(19) 0.10175(13) 0.56564(8) 0.0285(4) Uani 1 1 d . . . C2 C 0.5486(3) 0.12373(17) 0.62197(10) 0.0476(6) Uani 1 1 d . . . H2 H 0.4974 0.1826 0.6326 0.057 Uiso 1 1 calc R . . C3 C 0.5684(3) 0.0567(2) 0.66307(11) 0.0617(8) Uani 1 1 d . . . H3 H 0.5306 0.0700 0.7022 0.074 Uiso 1 1 calc R . . C4 C 0.6421(3) -0.02804(18) 0.64725(12) 0.0520(7) Uani 1 1 d . . . H4 H 0.6546 -0.0731 0.6755 0.062 Uiso 1 1 calc R . . C5 C 0.6977(3) -0.04815(17) 0.59100(12) 0.0506(6) Uani 1 1 d . . . H5 H 0.7492 -0.1069 0.5804 0.061 Uiso 1 1 calc R . . C6 C 0.6790(2) 0.01722(15) 0.54944(10) 0.0419(5) Uani 1 1 d . . . H6 H 0.7167 0.0035 0.5103 0.050 Uiso 1 1 calc R . . C7 C 0.40391(19) 0.25120(12) 0.53018(8) 0.0264(4) Uani 1 1 d . . . C8 C 0.3583(2) 0.32990(14) 0.55985(9) 0.0372(5) Uani 1 1 d . . . H8 H 0.4171 0.3553 0.5707 0.045 Uiso 1 1 calc R . . C9 C 0.2227(3) 0.37124(16) 0.57355(10) 0.0473(6) Uani 1 1 d . . . H9 H 0.1884 0.4252 0.5941 0.057 Uiso 1 1 calc R . . C10 C 0.1394(2) 0.33363(17) 0.55719(10) 0.0463(6) Uani 1 1 d . . . H10 H 0.0476 0.3618 0.5670 0.056 Uiso 1 1 calc R . . C11 C 0.1866(2) 0.25616(17) 0.52698(10) 0.0442(5) Uani 1 1 d . . . H11 H 0.1277 0.2316 0.5154 0.053 Uiso 1 1 calc R . . C12 C 0.3204(2) 0.21363(15) 0.51337(9) 0.0354(5) Uani 1 1 d . . . H12 H 0.3540 0.1596 0.4928 0.042 Uiso 1 1 calc R . . Se2 Se 0.697947(18) 0.159117(13) 0.385586(8) 0.02563(5) Uani 1 1 d . . . C13 C 0.80113(19) 0.04105(13) 0.36113(8) 0.0282(4) Uani 1 1 d . . . C14 C 0.7437(2) -0.02616(15) 0.37105(9) 0.0385(5) Uani 1 1 d . . . H14 H 0.6531 -0.0140 0.3877 0.046 Uiso 1 1 calc R . . C15 C 0.8211(3) -0.11130(16) 0.35624(10) 0.0443(5) Uani 1 1 d . . . H15 H 0.7831 -0.1582 0.3619 0.053 Uiso 1 1 calc R . . C16 C 0.9536(2) -0.12872(16) 0.33312(9) 0.0449(6) Uani 1 1 d . . . H16 H 1.0065 -0.1877 0.3240 0.054 Uiso 1 1 calc R . . C17 C 1.0094(2) -0.06061(17) 0.32325(9) 0.0410(5) Uani 1 1 d . . . H17 H 1.1002 -0.0730 0.3071 0.049 Uiso 1 1 calc R . . C18 C 0.93308(19) 0.02583(15) 0.33690(8) 0.0321(4) Uani 1 1 d . . . H18 H 0.9702 0.0731 0.3299 0.039 Uiso 1 1 calc R . . C19 C 0.57696(18) 0.18522(13) 0.33480(8) 0.0272(4) Uani 1 1 d . . . C20 C 0.4618(2) 0.25324(14) 0.35073(10) 0.0362(5) Uani 1 1 d . . . H20 H 0.4419 0.2824 0.3862 0.043 Uiso 1 1 calc R . . C21 C 0.3757(2) 0.27816(16) 0.31391(11) 0.0432(5) Uani 1 1 d . . . H21 H 0.2958 0.3244 0.3244 0.052 Uiso 1 1 calc R . . C22 C 0.4058(2) 0.23595(16) 0.26213(10) 0.0394(5) Uani 1 1 d . . . H22 H 0.3469 0.2536 0.2370 0.047 Uiso 1 1 calc R . . C23 C 0.5211(2) 0.16840(16) 0.24679(9) 0.0403(5) Uani 1 1 d . . . H23 H 0.5411 0.1396 0.2112 0.048 Uiso 1 1 calc R . . C24 C 0.6079(2) 0.14221(15) 0.28309(9) 0.0354(5) Uani 1 1 d . . . H24 H 0.6873 0.0955 0.2727 0.043 Uiso 1 1 calc R . . N2 N 0.23191(16) 0.38227(11) 0.94721(6) 0.0286(3) Uani 1 1 d . . . Se3 Se 0.280136(18) 0.313106(12) 1.006391(7) 0.02424(4) Uani 1 1 d . . . C25 C 0.2041(2) 0.40231(14) 1.06486(8) 0.0305(4) Uani 1 1 d . . . C26 C 0.1987(2) 0.48846(14) 1.05148(9) 0.0348(4) Uani 1 1 d . . . H26 H 0.2310 0.5047 1.0135 0.042 Uiso 1 1 calc R . . C27 C 0.1454(2) 0.55165(17) 1.09412(10) 0.0453(6) Uani 1 1 d . . . H27 H 0.1409 0.6116 1.0854 0.054 Uiso 1 1 calc R . . C28 C 0.0994(3) 0.5280(2) 1.14849(11) 0.0615(8) Uani 1 1 d . . . H28 H 0.0625 0.5716 1.1775 0.074 Uiso 1 1 calc R . . C29 C 0.1063(4) 0.4415(3) 1.16153(12) 0.0931(14) Uani 1 1 d . . . H29 H 0.0742 0.4259 1.1997 0.112 Uiso 1 1 calc R . . C30 C 0.1594(4) 0.3761(2) 1.11992(10) 0.0678(9) Uani 1 1 d . . . H30 H 0.1648 0.3161 1.1289 0.081 Uiso 1 1 calc R . . C31 C 0.14363(19) 0.25683(13) 1.02557(8) 0.0259(4) Uani 1 1 d . . . C32 C 0.1709(2) 0.17433(13) 1.05114(8) 0.0302(4) Uani 1 1 d . . . H32 H 0.2558 0.1446 1.0578 0.036 Uiso 1 1 calc R . . C33 C 0.0697(2) 0.13613(14) 1.06678(9) 0.0359(5) Uani 1 1 d . . . H33 H 0.0848 0.0798 1.0848 0.043 Uiso 1 1 calc R . . C34 C -0.0519(2) 0.18008(15) 1.05606(9) 0.0367(5) Uani 1 1 d . . . H34 H -0.1205 0.1539 1.0674 0.044 Uiso 1 1 calc R . . C35 C -0.0762(2) 0.26158(15) 1.02913(9) 0.0376(5) Uani 1 1 d . . . H35 H -0.1602 0.2904 1.0212 0.045 Uiso 1 1 calc R . . C36 C 0.0224(2) 0.30102(14) 1.01374(9) 0.0319(4) Uani 1 1 d . . . H36 H 0.0072 0.3572 0.9955 0.038 Uiso 1 1 calc R . . Se4 Se 0.359879(17) 0.347603(12) 0.883809(7) 0.02305(4) Uani 1 1 d . . . C37 C 0.25962(18) 0.32279(13) 0.83414(8) 0.0266(4) Uani 1 1 d . . . C38 C 0.1995(2) 0.25779(15) 0.85274(10) 0.0390(5) Uani 1 1 d . . . H38 H 0.2029 0.2311 0.8893 0.047 Uiso 1 1 calc R . . C39 C 0.1344(3) 0.23256(17) 0.81687(12) 0.0490(6) Uani 1 1 d . . . H39 H 0.0913 0.1890 0.8290 0.059 Uiso 1 1 calc R . . C40 C 0.1324(2) 0.27101(17) 0.76352(11) 0.0464(6) Uani 1 1 d . . . H40 H 0.0889 0.2528 0.7389 0.056 Uiso 1 1 calc R . . C41 C 0.1926(2) 0.33538(18) 0.74543(9) 0.0440(6) Uani 1 1 d . . . H41 H 0.1904 0.3613 0.7086 0.053 Uiso 1 1 calc R . . C42 C 0.2564(2) 0.36215(16) 0.78122(9) 0.0368(5) Uani 1 1 d . . . H42 H 0.2973 0.4069 0.7694 0.044 Uiso 1 1 calc R . . C43 C 0.36672(18) 0.46178(13) 0.85413(8) 0.0250(4) Uani 1 1 d . . . C44 C 0.2581(2) 0.53478(14) 0.86760(9) 0.0372(5) Uani 1 1 d . . . H44 H 0.1803 0.5295 0.8924 0.045 Uiso 1 1 calc R . . C45 C 0.2646(3) 0.61548(15) 0.84453(10) 0.0452(6) Uani 1 1 d . . . H45 H 0.1905 0.6664 0.8533 0.054 Uiso 1 1 calc R . . C46 C 0.3784(2) 0.62285(16) 0.80867(10) 0.0435(5) Uani 1 1 d . . . H46 H 0.3819 0.6787 0.7926 0.052 Uiso 1 1 calc R . . C47 C 0.4871(2) 0.54935(16) 0.79608(10) 0.0423(5) Uani 1 1 d . . . H47 H 0.5653 0.5549 0.7717 0.051 Uiso 1 1 calc R . . C48 C 0.4823(2) 0.46768(14) 0.81888(9) 0.0329(4) Uani 1 1 d . . . H48 H 0.5566 0.4168 0.8105 0.040 Uiso 1 1 calc R . . B1 B 0.88192(19) 0.34086(13) 0.38302(8) 0.0201(4) Uani 1 1 d . . . C49 C 0.88905(17) 0.28115(12) 0.44170(7) 0.0219(3) Uani 1 1 d . . . C50 C 0.84393(18) 0.32069(14) 0.49628(8) 0.0277(4) Uani 1 1 d . . . H50 H 0.8122 0.3833 0.4986 0.033 Uiso 1 1 calc R . . C51 C 0.8439(2) 0.27205(16) 0.54650(8) 0.0356(5) Uani 1 1 d . . . H51 H 0.8133 0.3017 0.5822 0.043 Uiso 1 1 calc R . . C52 C 0.8881(2) 0.18074(16) 0.54516(9) 0.0389(5) Uani 1 1 d . . . H52 H 0.8859 0.1472 0.5796 0.047 Uiso 1 1 calc R . . C53 C 0.9351(2) 0.13947(15) 0.49324(10) 0.0370(5) Uani 1 1 d . . . H53 H 0.9675 0.0768 0.4916 0.044 Uiso 1 1 calc R . . C54 C 0.93585(18) 0.18883(13) 0.44277(8) 0.0278(4) Uani 1 1 d . . . H54 H 0.9697 0.1583 0.4075 0.033 Uiso 1 1 calc R . . C55 C 0.73030(17) 0.40574(12) 0.38602(7) 0.0214(3) Uani 1 1 d . . . C56 C 0.62340(19) 0.40167(13) 0.42931(8) 0.0285(4) Uani 1 1 d . . . H56 H 0.6384 0.3589 0.4588 0.034 Uiso 1 1 calc R . . C57 C 0.49608(19) 0.45688(14) 0.43166(9) 0.0327(4) Uani 1 1 d . . . H57 H 0.4274 0.4517 0.4624 0.039 Uiso 1 1 calc R . . C58 C 0.46975(19) 0.51890(14) 0.38948(9) 0.0316(4) Uani 1 1 d . . . H58 H 0.3834 0.5571 0.3909 0.038 Uiso 1 1 calc R . . C59 C 0.5712(2) 0.52446(15) 0.34520(9) 0.0378(5) Uani 1 1 d . . . H59 H 0.5545 0.5662 0.3154 0.045 Uiso 1 1 calc R . . C60 C 0.69780(19) 0.46936(14) 0.34383(8) 0.0321(4) Uani 1 1 d . . . H60 H 0.7656 0.4751 0.3128 0.039 Uiso 1 1 calc R . . C61 C 0.93190(17) 0.27737(12) 0.32615(7) 0.0215(3) Uani 1 1 d . . . C62 C 0.85198(19) 0.26988(12) 0.29004(8) 0.0250(4) Uani 1 1 d . . . H62 H 0.7616 0.3025 0.2988 0.030 Uiso 1 1 calc R . . C63 C 0.9002(2) 0.21619(13) 0.24155(8) 0.0315(4) Uani 1 1 d . . . H63 H 0.8424 0.2126 0.2185 0.038 Uiso 1 1 calc R . . C64 C 1.0313(2) 0.16834(14) 0.22695(8) 0.0342(5) Uani 1 1 d . . . H64 H 1.0646 0.1325 0.1938 0.041 Uiso 1 1 calc R . . C65 C 1.1129(2) 0.17392(14) 0.26180(8) 0.0333(4) Uani 1 1 d . . . H65 H 1.2030 0.1408 0.2528 0.040 Uiso 1 1 calc R . . C66 C 1.06462(19) 0.22720(13) 0.30972(8) 0.0279(4) Uani 1 1 d . . . H66 H 1.1235 0.2300 0.3325 0.033 Uiso 1 1 calc R . . C67 C 0.98368(17) 0.40118(11) 0.37506(7) 0.0218(3) Uani 1 1 d . . . C68 C 1.0168(2) 0.44173(14) 0.32248(8) 0.0311(4) Uani 1 1 d . . . H68 H 0.9794 0.4341 0.2920 0.037 Uiso 1 1 calc R . . C69 C 1.1022(2) 0.49272(15) 0.31293(9) 0.0372(5) Uani 1 1 d . . . H69 H 1.1196 0.5203 0.2768 0.045 Uiso 1 1 calc R . . C70 C 1.1613(2) 0.50342(15) 0.35533(10) 0.0378(5) Uani 1 1 d . . . H70 H 1.2200 0.5378 0.3489 0.045 Uiso 1 1 calc R . . C71 C 1.1339(2) 0.46332(15) 0.40734(10) 0.0371(5) Uani 1 1 d . . . H71 H 1.1748 0.4694 0.4370 0.044 Uiso 1 1 calc R . . C72 C 1.04620(19) 0.41369(13) 0.41685(8) 0.0293(4) Uani 1 1 d . . . H72 H 1.0283 0.3873 0.4533 0.035 Uiso 1 1 calc R . . B2 B 0.71243(19) 0.15712(13) 0.88602(8) 0.0200(4) Uani 1 1 d . . . C73 C 0.65775(17) 0.22538(12) 0.94059(7) 0.0212(3) Uani 1 1 d . . . C74 C 0.62572(18) 0.31748(12) 0.93511(8) 0.0258(4) Uani 1 1 d . . . H74 H 0.6368 0.3423 0.8978 0.031 Uiso 1 1 calc R . . C75 C 0.5783(2) 0.37460(13) 0.98178(9) 0.0326(4) Uani 1 1 d . . . H75 H 0.5573 0.4366 0.9756 0.039 Uiso 1 1 calc R . . C76 C 0.56178(19) 0.34166(14) 1.03676(9) 0.0321(4) Uani 1 1 d . . . H76 H 0.5296 0.3803 1.0686 0.039 Uiso 1 1 calc R . . C77 C 0.59330(19) 0.25076(14) 1.04431(8) 0.0306(4) Uani 1 1 d . . . H77 H 0.5832 0.2267 1.0818 0.037 Uiso 1 1 calc R . . C78 C 0.63950(18) 0.19431(13) 0.99763(8) 0.0256(4) Uani 1 1 d . . . H78 H 0.6596 0.1324 1.0043 0.031 Uiso 1 1 calc R . . C79 C 0.62873(16) 0.08535(11) 0.89303(7) 0.0198(3) Uani 1 1 d . . . C80 C 0.5063(2) 0.09748(14) 0.92902(9) 0.0318(4) Uani 1 1 d . . . H80 H 0.4705 0.1482 0.9528 0.038 Uiso 1 1 calc R . . C81 C 0.4337(2) 0.03891(16) 0.93187(9) 0.0381(5) Uani 1 1 d . . . H81 H 0.3508 0.0500 0.9574 0.046 Uiso 1 1 calc R . . C82 C 0.4816(2) -0.03490(14) 0.89786(8) 0.0305(4) Uani 1 1 d . . . H82 H 0.4325 -0.0751 0.8996 0.037 Uiso 1 1 calc R . . C83 C 0.6016(2) -0.04957(13) 0.86132(9) 0.0319(4) Uani 1 1 d . . . H83 H 0.6359 -0.1001 0.8374 0.038 Uiso 1 1 calc R . . C84 C 0.67347(19) 0.00968(13) 0.85917(9) 0.0287(4) Uani 1 1 d . . . H84 H 0.7563 -0.0020 0.8336 0.034 Uiso 1 1 calc R . . C85 C 0.69834(17) 0.21128(11) 0.82538(7) 0.0218(3) Uani 1 1 d . . . C86 C 0.60934(19) 0.20819(13) 0.79262(8) 0.0276(4) Uani 1 1 d . . . H86 H 0.5496 0.1755 0.8067 0.033 Uiso 1 1 calc R . . C87 C 0.6050(2) 0.25126(15) 0.74013(9) 0.0382(5) Uani 1 1 d . . . H87 H 0.5431 0.2475 0.7193 0.046 Uiso 1 1 calc R . . C88 C 0.6901(2) 0.29929(15) 0.71827(9) 0.0419(6) Uani 1 1 d . . . H88 H 0.6881 0.3279 0.6822 0.050 Uiso 1 1 calc R . . C89 C 0.7784(2) 0.30527(14) 0.74949(9) 0.0382(5) Uani 1 1 d . . . H89 H 0.8365 0.3391 0.7352 0.046 Uiso 1 1 calc R . . C90 C 0.78231(19) 0.26199(13) 0.80168(8) 0.0295(4) Uani 1 1 d . . . H90 H 0.8441 0.2668 0.8222 0.035 Uiso 1 1 calc R . . C91 C 0.86946(17) 0.10430(11) 0.88067(7) 0.0207(3) Uani 1 1 d . . . C92 C 0.94669(18) 0.06354(12) 0.82911(8) 0.0247(4) Uani 1 1 d . . . H92 H 0.9068 0.0684 0.7974 0.030 Uiso 1 1 calc R . . C93 C 1.07847(19) 0.01655(14) 0.82252(9) 0.0325(4) Uani 1 1 d . . . H93 H 1.1262 -0.0106 0.7870 0.039 Uiso 1 1 calc R . . C94 C 1.1407(2) 0.00915(14) 0.86762(10) 0.0363(5) Uani 1 1 d . . . H94 H 1.2311 -0.0224 0.8633 0.044 Uiso 1 1 calc R . . C95 C 1.0689(2) 0.04842(15) 0.91874(9) 0.0353(5) Uani 1 1 d . . . H95 H 1.1100 0.0437 0.9501 0.042 Uiso 1 1 calc R . . C96 C 0.93638(19) 0.09508(13) 0.92492(8) 0.0268(4) Uani 1 1 d . . . H96 H 0.8896 0.1217 0.9607 0.032 Uiso 1 1 calc R . . 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 N1 0.0338(9) 0.0388(10) 0.0244(8) -0.0098(7) 0.0013(7) -0.0181(8) Se1 0.02546(9) 0.02793(10) 0.02448(9) -0.00180(7) -0.00533(7) -0.01165(8) C1 0.0277(10) 0.0321(10) 0.0310(10) 0.0039(8) -0.0114(8) -0.0140(8) C2 0.0695(17) 0.0400(13) 0.0312(11) 0.0032(10) -0.0138(11) -0.0121(12) C3 0.083(2) 0.0635(19) 0.0354(13) 0.0114(12) -0.0167(14) -0.0181(16) C4 0.0623(17) 0.0456(15) 0.0565(16) 0.0218(12) -0.0285(14) -0.0221(13) C5 0.0530(15) 0.0358(13) 0.0633(17) 0.0072(12) -0.0226(13) -0.0086(11) C6 0.0444(13) 0.0369(12) 0.0423(13) -0.0016(10) -0.0098(10) -0.0084(10) C7 0.0281(9) 0.0256(9) 0.0230(9) 0.0004(7) -0.0041(7) -0.0055(8) C8 0.0443(13) 0.0338(11) 0.0319(11) -0.0070(9) -0.0111(9) -0.0061(10) C9 0.0516(15) 0.0389(13) 0.0364(12) -0.0098(10) -0.0070(11) 0.0082(11) C10 0.0339(12) 0.0518(15) 0.0382(12) -0.0009(11) -0.0046(10) 0.0062(11) C11 0.0279(11) 0.0525(15) 0.0500(14) -0.0040(11) -0.0078(10) -0.0083(10) C12 0.0279(10) 0.0337(11) 0.0435(12) -0.0047(9) -0.0067(9) -0.0072(9) Se2 0.02067(9) 0.03091(10) 0.02477(9) -0.00313(7) -0.00352(7) -0.00730(7) C13 0.0256(9) 0.0320(10) 0.0232(9) -0.0039(7) -0.0058(7) -0.0022(8) C14 0.0361(12) 0.0385(12) 0.0377(12) -0.0075(9) -0.0027(9) -0.0087(10) C15 0.0524(15) 0.0371(12) 0.0424(13) -0.0078(10) -0.0121(11) -0.0089(11) C16 0.0514(14) 0.0404(13) 0.0344(12) -0.0130(10) -0.0182(10) 0.0074(11) C17 0.0298(11) 0.0591(15) 0.0249(10) -0.0115(10) -0.0091(8) 0.0044(10) C18 0.0264(10) 0.0452(12) 0.0223(9) -0.0029(8) -0.0078(7) -0.0051(9) C19 0.0212(9) 0.0326(10) 0.0288(9) 0.0002(8) -0.0066(7) -0.0090(8) C20 0.0325(11) 0.0348(11) 0.0388(11) -0.0058(9) -0.0098(9) -0.0037(9) C21 0.0294(11) 0.0397(13) 0.0585(15) 0.0023(11) -0.0159(10) -0.0035(10) C22 0.0352(12) 0.0461(13) 0.0448(13) 0.0097(10) -0.0198(10) -0.0177(10) C23 0.0393(12) 0.0552(15) 0.0319(11) -0.0021(10) -0.0133(9) -0.0176(11) C24 0.0268(10) 0.0458(13) 0.0309(10) -0.0071(9) -0.0047(8) -0.0065(9) N2 0.0250(8) 0.0337(9) 0.0215(7) 0.0033(6) -0.0020(6) -0.0039(7) Se3 0.02242(9) 0.02811(10) 0.02179(9) 0.00003(7) -0.00500(7) -0.00692(7) C25 0.0311(10) 0.0376(11) 0.0247(9) -0.0058(8) -0.0043(8) -0.0129(9) C26 0.0360(11) 0.0368(12) 0.0311(10) -0.0030(9) -0.0055(9) -0.0110(9) C27 0.0487(14) 0.0397(13) 0.0480(14) -0.0132(10) -0.0138(11) -0.0087(11) C28 0.072(2) 0.0665(19) 0.0440(15) -0.0304(13) 0.0054(13) -0.0246(16) C29 0.159(4) 0.093(3) 0.0318(14) -0.0247(15) 0.0257(19) -0.072(3) C30 0.119(3) 0.0626(18) 0.0263(12) -0.0081(12) 0.0084(14) -0.0495(19) C31 0.0279(9) 0.0279(9) 0.0233(9) -0.0015(7) -0.0045(7) -0.0106(8) C32 0.0343(11) 0.0300(10) 0.0271(9) 0.0009(8) -0.0096(8) -0.0091(8) C33 0.0540(14) 0.0306(11) 0.0291(10) 0.0032(8) -0.0120(10) -0.0197(10) C34 0.0449(13) 0.0446(13) 0.0299(10) -0.0007(9) -0.0066(9) -0.0276(11) C35 0.0320(11) 0.0438(13) 0.0410(12) 0.0017(10) -0.0102(9) -0.0159(10) C36 0.0294(10) 0.0297(10) 0.0364(11) 0.0043(8) -0.0081(8) -0.0089(8) Se4 0.02161(9) 0.02667(10) 0.02107(9) -0.00077(7) -0.00302(7) -0.00851(7) C37 0.0239(9) 0.0313(10) 0.0261(9) -0.0054(7) -0.0047(7) -0.0096(8) C38 0.0442(13) 0.0358(12) 0.0444(12) 0.0029(9) -0.0154(10) -0.0193(10) C39 0.0517(15) 0.0394(13) 0.0678(17) -0.0035(12) -0.0213(13) -0.0239(12) C40 0.0416(13) 0.0523(15) 0.0517(14) -0.0198(12) -0.0169(11) -0.0141(11) C41 0.0439(13) 0.0647(16) 0.0284(11) -0.0062(10) -0.0103(10) -0.0204(12) C42 0.0364(11) 0.0540(14) 0.0262(10) 0.0009(9) -0.0063(9) -0.0232(10) C43 0.0275(9) 0.0286(9) 0.0215(8) 0.0003(7) -0.0055(7) -0.0121(8) C44 0.0338(11) 0.0358(12) 0.0338(11) 0.0036(9) 0.0013(9) -0.0059(9) C45 0.0490(14) 0.0305(12) 0.0443(13) 0.0042(10) -0.0027(11) -0.0016(10) C46 0.0545(15) 0.0346(12) 0.0447(13) 0.0107(10) -0.0119(11) -0.0197(11) C47 0.0378(12) 0.0467(14) 0.0448(13) 0.0135(11) -0.0058(10) -0.0216(11) C48 0.0264(10) 0.0363(11) 0.0348(11) 0.0036(9) -0.0044(8) -0.0101(9) B1 0.0197(9) 0.0219(9) 0.0184(9) -0.0012(7) -0.0045(7) -0.0052(7) C49 0.0177(8) 0.0266(9) 0.0219(8) -0.0003(7) -0.0056(6) -0.0063(7) C50 0.0253(9) 0.0332(10) 0.0228(9) -0.0012(7) -0.0063(7) -0.0055(8) C51 0.0277(10) 0.0571(14) 0.0230(9) 0.0014(9) -0.0066(8) -0.0136(10) C52 0.0335(11) 0.0569(15) 0.0315(11) 0.0202(10) -0.0152(9) -0.0197(10) C53 0.0346(11) 0.0321(11) 0.0469(13) 0.0127(9) -0.0155(10) -0.0117(9) C54 0.0243(9) 0.0285(10) 0.0312(10) 0.0004(8) -0.0091(8) -0.0067(8) C55 0.0221(8) 0.0215(8) 0.0209(8) -0.0033(6) -0.0060(7) -0.0050(7) C56 0.0252(9) 0.0306(10) 0.0283(9) 0.0054(8) -0.0053(8) -0.0080(8) C57 0.0212(9) 0.0404(12) 0.0326(10) 0.0032(9) -0.0023(8) -0.0070(8) C58 0.0195(9) 0.0361(11) 0.0364(11) -0.0027(8) -0.0102(8) -0.0009(8) C59 0.0309(11) 0.0408(12) 0.0332(11) 0.0118(9) -0.0073(9) -0.0012(9) C60 0.0248(10) 0.0377(11) 0.0259(9) 0.0070(8) -0.0014(8) -0.0029(8) C61 0.0219(8) 0.0247(9) 0.0179(8) -0.0004(6) -0.0032(6) -0.0079(7) C62 0.0262(9) 0.0256(9) 0.0240(9) 0.0003(7) -0.0085(7) -0.0066(7) C63 0.0410(11) 0.0314(10) 0.0237(9) -0.0032(8) -0.0126(8) -0.0083(9) C64 0.0458(12) 0.0308(11) 0.0224(9) -0.0078(8) -0.0023(8) -0.0080(9) C65 0.0282(10) 0.0350(11) 0.0302(10) -0.0074(8) 0.0007(8) -0.0038(8) C66 0.0238(9) 0.0337(10) 0.0249(9) -0.0060(8) -0.0033(7) -0.0070(8) C67 0.0202(8) 0.0197(8) 0.0237(8) -0.0029(6) -0.0047(7) -0.0028(7) C68 0.0308(10) 0.0398(11) 0.0278(10) 0.0028(8) -0.0092(8) -0.0168(9) C69 0.0395(12) 0.0405(12) 0.0382(12) 0.0096(9) -0.0104(9) -0.0221(10) C70 0.0350(11) 0.0360(12) 0.0505(13) 0.0018(10) -0.0127(10) -0.0201(10) C71 0.0358(11) 0.0413(12) 0.0441(12) -0.0017(10) -0.0191(10) -0.0180(10) C72 0.0287(10) 0.0329(10) 0.0292(10) -0.0007(8) -0.0111(8) -0.0098(8) B2 0.0208(9) 0.0198(9) 0.0193(9) -0.0013(7) -0.0034(7) -0.0063(7) C73 0.0180(8) 0.0232(9) 0.0233(8) -0.0029(7) -0.0043(6) -0.0070(7) C74 0.0233(9) 0.0236(9) 0.0305(9) -0.0027(7) -0.0059(7) -0.0063(7) C75 0.0307(10) 0.0234(9) 0.0428(12) -0.0108(8) -0.0072(9) -0.0049(8) C76 0.0270(10) 0.0355(11) 0.0341(10) -0.0171(8) -0.0031(8) -0.0083(8) C77 0.0281(10) 0.0420(12) 0.0232(9) -0.0058(8) -0.0034(8) -0.0131(9) C78 0.0277(9) 0.0252(9) 0.0246(9) -0.0016(7) -0.0053(7) -0.0086(7) C79 0.0200(8) 0.0201(8) 0.0199(8) 0.0010(6) -0.0060(6) -0.0061(7) C80 0.0285(10) 0.0344(11) 0.0329(10) -0.0117(8) 0.0028(8) -0.0139(9) C81 0.0320(11) 0.0476(13) 0.0378(11) -0.0113(10) 0.0065(9) -0.0238(10) C82 0.0331(10) 0.0344(11) 0.0323(10) 0.0028(8) -0.0107(8) -0.0200(9) C83 0.0314(10) 0.0283(10) 0.0383(11) -0.0099(8) -0.0075(9) -0.0102(8) C84 0.0213(9) 0.0299(10) 0.0343(10) -0.0084(8) -0.0004(8) -0.0088(8) C85 0.0212(8) 0.0191(8) 0.0206(8) -0.0023(6) -0.0006(7) -0.0017(7) C86 0.0312(10) 0.0259(9) 0.0234(9) -0.0018(7) -0.0075(8) -0.0038(8) C87 0.0489(13) 0.0368(12) 0.0249(10) -0.0026(8) -0.0134(9) -0.0027(10) C88 0.0518(14) 0.0337(12) 0.0233(10) 0.0061(8) 0.0000(9) 0.0039(10) C89 0.0352(11) 0.0282(10) 0.0372(11) 0.0077(9) 0.0071(9) -0.0020(9) C90 0.0256(9) 0.0241(9) 0.0338(10) 0.0024(8) -0.0006(8) -0.0049(8) C91 0.0207(8) 0.0192(8) 0.0234(8) 0.0003(6) -0.0043(7) -0.0081(7) C92 0.0218(9) 0.0274(9) 0.0262(9) -0.0033(7) -0.0042(7) -0.0091(7) C93 0.0238(9) 0.0346(11) 0.0363(11) -0.0098(8) 0.0003(8) -0.0075(8) C94 0.0205(9) 0.0356(11) 0.0497(13) -0.0037(9) -0.0084(9) -0.0030(8) C95 0.0302(11) 0.0398(12) 0.0392(11) 0.0013(9) -0.0163(9) -0.0091(9) C96 0.0264(9) 0.0290(10) 0.0261(9) -0.0016(7) -0.0064(7) -0.0090(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 Se1 1.8020(16) . ? N1 Se2 1.8141(16) . ? Se1 C7 1.9280(19) . ? Se1 C1 1.9339(19) . ? C1 C6 1.369(3) . ? C1 C2 1.379(3) . ? C2 C3 1.400(3) . ? C3 C4 1.370(4) . ? C4 C5 1.370(4) . ? C5 C6 1.389(3) . ? C7 C12 1.382(3) . ? C7 C8 1.382(3) . ? C8 C9 1.403(3) . ? C9 C10 1.375(4) . ? C10 C11 1.372(3) . ? C11 C12 1.389(3) . ? Se2 C13 1.924(2) . ? Se2 C19 1.9367(18) . ? C13 C14 1.384(3) . ? C13 C18 1.387(3) . ? C14 C15 1.381(3) . ? C15 C16 1.384(3) . ? C16 C17 1.384(4) . ? C17 C18 1.389(3) . ? C19 C20 1.383(3) . ? C19 C24 1.386(3) . ? C20 C21 1.390(3) . ? C21 C22 1.383(3) . ? C22 C23 1.378(3) . ? C23 C24 1.387(3) . ? N2 Se3 1.8065(15) . ? N2 Se4 1.8124(16) . ? Se3 C25 1.929(2) . ? Se3 C31 1.9313(19) . ? C25 C26 1.371(3) . ? C25 C30 1.386(3) . ? C26 C27 1.387(3) . ? C27 C28 1.361(4) . ? C28 C29 1.371(4) . ? C29 C30 1.393(4) . ? C31 C32 1.382(3) . ? C31 C36 1.383(3) . ? C32 C33 1.395(3) . ? C33 C34 1.376(3) . ? C34 C35 1.382(3) . ? C35 C36 1.383(3) . ? Se4 C43 1.9194(18) . ? Se4 C37 1.9324(18) . ? C37 C42 1.379(3) . ? C37 C38 1.389(3) . ? C38 C39 1.388(3) . ? C39 C40 1.382(4) . ? C40 C41 1.379(3) . ? C41 C42 1.389(3) . ? C43 C44 1.379(3) . ? C43 C48 1.385(3) . ? C44 C45 1.376(3) . ? C45 C46 1.384(3) . ? C46 C47 1.382(3) . ? C47 C48 1.384(3) . ? B1 C49 1.645(3) . ? B1 C61 1.648(3) . ? B1 C55 1.655(3) . ? B1 C67 1.660(3) . ? C49 C54 1.398(3) . ? C49 C50 1.414(3) . ? C50 C51 1.385(3) . ? C51 C52 1.382(3) . ? C52 C53 1.370(3) . ? C53 C54 1.396(3) . ? C55 C56 1.398(3) . ? C55 C60 1.403(3) . ? C56 C57 1.394(3) . ? C57 C58 1.376(3) . ? C58 C59 1.378(3) . ? C59 C60 1.391(3) . ? C61 C62 1.402(2) . ? C61 C66 1.410(3) . ? C62 C63 1.400(3) . ? C63 C64 1.382(3) . ? C64 C65 1.384(3) . ? C65 C66 1.385(3) . ? C67 C72 1.396(2) . ? C67 C68 1.402(3) . ? C68 C69 1.393(3) . ? C69 C70 1.373(3) . ? C70 C71 1.376(3) . ? C71 C72 1.398(3) . ? B2 C73 1.648(3) . ? B2 C91 1.649(3) . ? B2 C85 1.651(3) . ? B2 C79 1.654(3) . ? C73 C74 1.400(3) . ? C73 C78 1.415(2) . ? C74 C75 1.397(3) . ? C75 C76 1.380(3) . ? C76 C77 1.387(3) . ? C77 C78 1.391(3) . ? C79 C80 1.392(2) . ? C79 C84 1.397(3) . ? C80 C81 1.392(3) . ? C81 C82 1.375(3) . ? C82 C83 1.373(3) . ? C83 C84 1.398(3) . ? C85 C86 1.402(3) . ? C85 C90 1.409(3) . ? C86 C87 1.394(3) . ? C87 C88 1.378(3) . ? C88 C89 1.383(3) . ? C89 C90 1.389(3) . ? C91 C96 1.400(2) . ? C91 C92 1.408(2) . ? C92 C93 1.388(3) . ? C93 C94 1.387(3) . ? C94 C95 1.377(3) . ? C95 C96 1.394(3) . ? 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 Se1 N1 Se2 109.63(8) . . ? N1 Se1 C7 99.43(8) . . ? N1 Se1 C1 98.10(8) . . ? C7 Se1 C1 98.64(8) . . ? C6 C1 C2 121.9(2) . . ? C6 C1 Se1 119.16(16) . . ? C2 C1 Se1 118.78(16) . . ? C1 C2 C3 118.0(2) . . ? C4 C3 C2 120.5(3) . . ? C5 C4 C3 120.4(2) . . ? C4 C5 C6 120.1(2) . . ? C1 C6 C5 119.0(2) . . ? C12 C7 C8 122.02(19) . . ? C12 C7 Se1 118.84(15) . . ? C8 C7 Se1 119.09(16) . . ? C7 C8 C9 118.1(2) . . ? C10 C9 C8 120.0(2) . . ? C11 C10 C9 121.1(2) . . ? C10 C11 C12 119.9(2) . . ? C7 C12 C11 118.9(2) . . ? N1 Se2 C13 97.79(8) . . ? N1 Se2 C19 99.29(8) . . ? C13 Se2 C19 99.77(8) . . ? C14 C13 C18 122.4(2) . . ? C14 C13 Se2 119.29(15) . . ? C18 C13 Se2 118.23(16) . . ? C15 C14 C13 118.5(2) . . ? C14 C15 C16 120.4(2) . . ? C17 C16 C15 120.4(2) . . ? C16 C17 C18 120.3(2) . . ? C13 C18 C17 118.1(2) . . ? C20 C19 C24 121.41(19) . . ? C20 C19 Se2 116.70(15) . . ? C24 C19 Se2 121.74(15) . . ? C19 C20 C21 118.8(2) . . ? C22 C21 C20 120.3(2) . . ? C23 C22 C21 120.3(2) . . ? C22 C23 C24 120.3(2) . . ? C19 C24 C23 118.9(2) . . ? Se3 N2 Se4 108.75(8) . . ? N2 Se3 C25 97.43(8) . . ? N2 Se3 C31 100.76(8) . . ? C25 Se3 C31 96.25(8) . . ? C26 C25 C30 122.0(2) . . ? C26 C25 Se3 119.77(15) . . ? C30 C25 Se3 118.20(18) . . ? C25 C26 C27 119.1(2) . . ? C28 C27 C26 120.2(2) . . ? C27 C28 C29 120.2(2) . . ? C28 C29 C30 121.3(3) . . ? C25 C30 C29 117.1(3) . . ? C32 C31 C36 122.75(18) . . ? C32 C31 Se3 118.50(15) . . ? C36 C31 Se3 118.75(14) . . ? C31 C32 C33 117.77(19) . . ? C34 C33 C32 120.02(19) . . ? C33 C34 C35 121.3(2) . . ? C34 C35 C36 119.7(2) . . ? C31 C36 C35 118.51(19) . . ? N2 Se4 C43 98.98(8) . . ? N2 Se4 C37 99.83(8) . . ? C43 Se4 C37 98.73(8) . . ? C42 C37 C38 121.68(19) . . ? C42 C37 Se4 121.94(15) . . ? C38 C37 Se4 116.19(15) . . ? C39 C38 C37 118.7(2) . . ? C40 C39 C38 119.8(2) . . ? C41 C40 C39 121.0(2) . . ? C40 C41 C42 119.7(2) . . ? C37 C42 C41 119.1(2) . . ? C44 C43 C48 121.91(19) . . ? C44 C43 Se4 120.00(14) . . ? C48 C43 Se4 118.09(15) . . ? C45 C44 C43 118.8(2) . . ? C44 C45 C46 120.3(2) . . ? C47 C46 C45 120.3(2) . . ? C46 C47 C48 120.2(2) . . ? C47 C48 C43 118.5(2) . . ? C49 B1 C61 111.03(14) . . ? C49 B1 C55 109.75(14) . . ? C61 B1 C55 110.29(14) . . ? C49 B1 C67 110.01(14) . . ? C61 B1 C67 105.55(14) . . ? C55 B1 C67 110.16(14) . . ? C54 C49 C50 114.26(17) . . ? C54 C49 B1 124.21(16) . . ? C50 C49 B1 121.51(16) . . ? C51 C50 C49 122.87(19) . . ? C52 C51 C50 120.5(2) . . ? C53 C52 C51 118.71(19) . . ? C52 C53 C54 120.5(2) . . ? C53 C54 C49 123.10(19) . . ? C56 C55 C60 113.92(16) . . ? C56 C55 B1 123.99(15) . . ? C60 C55 B1 122.07(16) . . ? C57 C56 C55 123.63(18) . . ? C58 C57 C56 120.10(18) . . ? C57 C58 C59 118.62(18) . . ? C58 C59 C60 120.48(19) . . ? C59 C60 C55 123.23(18) . . ? C62 C61 C66 114.93(16) . . ? C62 C61 B1 124.90(16) . . ? C66 C61 B1 120.15(15) . . ? C63 C62 C61 122.53(18) . . ? C64 C63 C62 120.56(18) . . ? C63 C64 C65 118.43(18) . . ? C64 C65 C66 120.75(19) . . ? C65 C66 C61 122.79(18) . . ? C72 C67 C68 114.62(17) . . ? C72 C67 B1 125.20(16) . . ? C68 C67 B1 120.14(15) . . ? C69 C68 C67 122.95(18) . . ? C70 C69 C68 120.42(19) . . ? C69 C70 C71 118.73(19) . . ? C70 C71 C72 120.40(19) . . ? C67 C72 C71 122.84(18) . . ? C73 B2 C91 110.34(14) . . ? C73 B2 C85 111.11(14) . . ? C91 B2 C85 106.70(14) . . ? C73 B2 C79 110.56(14) . . ? C91 B2 C79 109.96(14) . . ? C85 B2 C79 108.07(14) . . ? C74 C73 C78 114.44(16) . . ? C74 C73 B2 123.84(16) . . ? C78 C73 B2 121.72(15) . . ? C75 C74 C73 123.20(18) . . ? C76 C75 C74 120.57(19) . . ? C75 C76 C77 118.29(18) . . ? C76 C77 C78 120.82(18) . . ? C77 C78 C73 122.67(18) . . ? C80 C79 C84 114.70(16) . . ? C80 C79 B2 123.94(16) . . ? C84 C79 B2 121.20(15) . . ? C79 C80 C81 123.17(18) . . ? C82 C81 C80 120.22(19) . . ? C83 C82 C81 118.87(18) . . ? C82 C83 C84 120.18(18) . . ? C79 C84 C83 122.85(18) . . ? C86 C85 C90 115.08(17) . . ? C86 C85 B2 124.28(16) . . ? C90 C85 B2 120.59(16) . . ? C87 C86 C85 122.56(19) . . ? C88 C87 C86 120.4(2) . . ? C87 C88 C89 119.11(19) . . ? C88 C89 C90 120.2(2) . . ? C89 C90 C85 122.7(2) . . ? C96 C91 C92 114.79(16) . . ? C96 C91 B2 124.72(16) . . ? C92 C91 B2 120.49(15) . . ? C93 C92 C91 123.01(18) . . ? C94 C93 C92 120.16(19) . . ? C95 C94 C93 118.71(19) . . ? C94 C95 C96 120.59(19) . . ? C95 C96 C91 122.74(18) . . ? 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 Se2 N1 Se1 C7 122.20(10) . . . . ? Se2 N1 Se1 C1 -137.59(10) . . . . ? N1 Se1 C1 C6 33.56(18) . . . . ? C7 Se1 C1 C6 134.45(17) . . . . ? N1 Se1 C1 C2 -150.30(18) . . . . ? C7 Se1 C1 C2 -49.40(19) . . . . ? C6 C1 C2 C3 0.4(4) . . . . ? Se1 C1 C2 C3 -175.7(2) . . . . ? C1 C2 C3 C4 -0.2(4) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C3 C4 C5 C6 -0.5(4) . . . . ? C2 C1 C6 C5 -0.6(4) . . . . ? Se1 C1 C6 C5 175.42(18) . . . . ? C4 C5 C6 C1 0.7(4) . . . . ? N1 Se1 C7 C12 20.76(17) . . . . ? C1 Se1 C7 C12 -79.01(17) . . . . ? N1 Se1 C7 C8 -156.57(16) . . . . ? C1 Se1 C7 C8 103.66(16) . . . . ? C12 C7 C8 C9 0.8(3) . . . . ? Se1 C7 C8 C9 178.09(16) . . . . ? C7 C8 C9 C10 -0.4(3) . . . . ? C8 C9 C10 C11 -0.6(4) . . . . ? C9 C10 C11 C12 1.2(4) . . . . ? C8 C7 C12 C11 -0.3(3) . . . . ? Se1 C7 C12 C11 -177.55(17) . . . . ? C10 C11 C12 C7 -0.7(4) . . . . ? Se1 N1 Se2 C13 131.65(10) . . . . ? Se1 N1 Se2 C19 -127.05(10) . . . . ? N1 Se2 C13 C14 33.77(17) . . . . ? C19 Se2 C13 C14 -67.11(17) . . . . ? N1 Se2 C13 C18 -142.69(15) . . . . ? C19 Se2 C13 C18 116.42(15) . . . . ? C18 C13 C14 C15 0.1(3) . . . . ? Se2 C13 C14 C15 -176.26(17) . . . . ? C13 C14 C15 C16 1.3(3) . . . . ? C14 C15 C16 C17 -1.7(3) . . . . ? C15 C16 C17 C18 0.6(3) . . . . ? C14 C13 C18 C17 -1.1(3) . . . . ? Se2 C13 C18 C17 175.24(14) . . . . ? C16 C17 C18 C13 0.8(3) . . . . ? N1 Se2 C19 C20 60.73(17) . . . . ? C13 Se2 C19 C20 160.38(16) . . . . ? N1 Se2 C19 C24 -123.64(17) . . . . ? C13 Se2 C19 C24 -24.00(18) . . . . ? C24 C19 C20 C21 0.3(3) . . . . ? Se2 C19 C20 C21 175.94(17) . . . . ? C19 C20 C21 C22 -0.6(3) . . . . ? C20 C21 C22 C23 0.5(4) . . . . ? C21 C22 C23 C24 -0.1(3) . . . . ? C20 C19 C24 C23 0.1(3) . . . . ? Se2 C19 C24 C23 -175.34(16) . . . . ? C22 C23 C24 C19 -0.2(3) . . . . ? Se4 N2 Se3 C25 144.72(9) . . . . ? Se4 N2 Se3 C31 -117.43(9) . . . . ? N2 Se3 C25 C26 -32.50(18) . . . . ? C31 Se3 C25 C26 -134.26(17) . . . . ? N2 Se3 C25 C30 149.1(2) . . . . ? C31 Se3 C25 C30 47.4(2) . . . . ? C30 C25 C26 C27 -0.8(4) . . . . ? Se3 C25 C26 C27 -179.14(17) . . . . ? C25 C26 C27 C28 0.1(4) . . . . ? C26 C27 C28 C29 0.4(5) . . . . ? C27 C28 C29 C30 -0.3(6) . . . . ? C26 C25 C30 C29 1.0(5) . . . . ? Se3 C25 C30 C29 179.3(3) . . . . ? C28 C29 C30 C25 -0.4(6) . . . . ? N2 Se3 C31 C32 152.88(15) . . . . ? C25 Se3 C31 C32 -108.30(16) . . . . ? N2 Se3 C31 C36 -27.79(17) . . . . ? C25 Se3 C31 C36 71.02(17) . . . . ? C36 C31 C32 C33 -1.8(3) . . . . ? Se3 C31 C32 C33 177.51(14) . . . . ? C31 C32 C33 C34 0.7(3) . . . . ? C32 C33 C34 C35 0.9(3) . . . . ? C33 C34 C35 C36 -1.5(3) . . . . ? C32 C31 C36 C35 1.2(3) . . . . ? Se3 C31 C36 C35 -178.08(16) . . . . ? C34 C35 C36 C31 0.5(3) . . . . ? Se3 N2 Se4 C43 -136.14(9) . . . . ? Se3 N2 Se4 C37 123.30(9) . . . . ? N2 Se4 C37 C42 124.68(18) . . . . ? C43 Se4 C37 C42 23.91(19) . . . . ? N2 Se4 C37 C38 -60.35(17) . . . . ? C43 Se4 C37 C38 -161.12(16) . . . . ? C42 C37 C38 C39 -0.3(3) . . . . ? Se4 C37 C38 C39 -175.24(18) . . . . ? C37 C38 C39 C40 1.1(4) . . . . ? C38 C39 C40 C41 -1.0(4) . . . . ? C39 C40 C41 C42 0.0(4) . . . . ? C38 C37 C42 C41 -0.7(3) . . . . ? Se4 C37 C42 C41 174.03(18) . . . . ? C40 C41 C42 C37 0.8(4) . . . . ? N2 Se4 C43 C44 -25.45(17) . . . . ? C37 Se4 C43 C44 76.04(17) . . . . ? N2 Se4 C43 C48 155.19(15) . . . . ? C37 Se4 C43 C48 -103.32(16) . . . . ? C48 C43 C44 C45 1.0(3) . . . . ? Se4 C43 C44 C45 -178.30(18) . . . . ? C43 C44 C45 C46 -0.2(4) . . . . ? C44 C45 C46 C47 -0.6(4) . . . . ? C45 C46 C47 C48 0.6(4) . . . . ? C46 C47 C48 C43 0.2(3) . . . . ? C44 C43 C48 C47 -1.0(3) . . . . ? Se4 C43 C48 C47 178.36(16) . . . . ? C61 B1 C49 C54 2.1(2) . . . . ? C55 B1 C49 C54 124.31(18) . . . . ? C67 B1 C49 C54 -114.34(18) . . . . ? C61 B1 C49 C50 -176.25(15) . . . . ? C55 B1 C49 C50 -54.1(2) . . . . ? C67 B1 C49 C50 67.3(2) . . . . ? C54 C49 C50 C51 -1.1(3) . . . . ? B1 C49 C50 C51 177.42(17) . . . . ? C49 C50 C51 C52 -0.5(3) . . . . ? C50 C51 C52 C53 1.7(3) . . . . ? C51 C52 C53 C54 -1.3(3) . . . . ? C52 C53 C54 C49 -0.5(3) . . . . ? C50 C49 C54 C53 1.6(3) . . . . ? B1 C49 C54 C53 -176.86(17) . . . . ? C49 B1 C55 C56 -6.8(2) . . . . ? C61 B1 C55 C56 115.81(19) . . . . ? C67 B1 C55 C56 -128.09(18) . . . . ? C49 B1 C55 C60 174.46(17) . . . . ? C61 B1 C55 C60 -62.9(2) . . . . ? C67 B1 C55 C60 53.2(2) . . . . ? C60 C55 C56 C57 -1.5(3) . . . . ? B1 C55 C56 C57 179.67(18) . . . . ? C55 C56 C57 C58 0.9(3) . . . . ? C56 C57 C58 C59 0.5(3) . . . . ? C57 C58 C59 C60 -1.0(3) . . . . ? C58 C59 C60 C55 0.3(4) . . . . ? C56 C55 C60 C59 0.9(3) . . . . ? B1 C55 C60 C59 179.75(19) . . . . ? C49 B1 C61 C62 113.29(19) . . . . ? C55 B1 C61 C62 -8.6(2) . . . . ? C67 B1 C61 C62 -127.54(17) . . . . ? C49 B1 C61 C66 -68.5(2) . . . . ? C55 B1 C61 C66 169.61(16) . . . . ? C67 B1 C61 C66 50.7(2) . . . . ? C66 C61 C62 C63 0.4(3) . . . . ? B1 C61 C62 C63 178.67(17) . . . . ? C61 C62 C63 C64 -0.6(3) . . . . ? C62 C63 C64 C65 0.9(3) . . . . ? C63 C64 C65 C66 -0.9(3) . . . . ? C64 C65 C66 C61 0.7(3) . . . . ? C62 C61 C66 C65 -0.4(3) . . . . ? B1 C61 C66 C65 -178.80(18) . . . . ? C49 B1 C67 C72 -12.0(2) . . . . ? C61 B1 C67 C72 -131.83(18) . . . . ? C55 B1 C67 C72 109.13(19) . . . . ? C49 B1 C67 C68 165.53(17) . . . . ? C61 B1 C67 C68 45.7(2) . . . . ? C55 B1 C67 C68 -73.4(2) . . . . ? C72 C67 C68 C69 -1.9(3) . . . . ? B1 C67 C68 C69 -179.62(19) . . . . ? C67 C68 C69 C70 1.8(3) . . . . ? C68 C69 C70 C71 -0.4(4) . . . . ? C69 C70 C71 C72 -0.8(3) . . . . ? C68 C67 C72 C71 0.6(3) . . . . ? B1 C67 C72 C71 178.21(18) . . . . ? C70 C71 C72 C67 0.7(3) . . . . ? C91 B2 C73 C74 107.64(19) . . . . ? C85 B2 C73 C74 -10.5(2) . . . . ? C79 B2 C73 C74 -130.50(17) . . . . ? C91 B2 C73 C78 -72.3(2) . . . . ? C85 B2 C73 C78 169.54(16) . . . . ? C79 B2 C73 C78 49.5(2) . . . . ? C78 C73 C74 C75 -0.6(3) . . . . ? B2 C73 C74 C75 179.41(17) . . . . ? C73 C74 C75 C76 0.6(3) . . . . ? C74 C75 C76 C77 0.0(3) . . . . ? C75 C76 C77 C78 -0.5(3) . . . . ? C76 C77 C78 C73 0.4(3) . . . . ? C74 C73 C78 C77 0.1(3) . . . . ? B2 C73 C78 C77 -179.92(17) . . . . ? C73 B2 C79 C80 18.7(2) . . . . ? C91 B2 C79 C80 140.77(18) . . . . ? C85 B2 C79 C80 -103.12(19) . . . . ? C73 B2 C79 C84 -166.18(16) . . . . ? C91 B2 C79 C84 -44.1(2) . . . . ? C85 B2 C79 C84 72.0(2) . . . . ? C84 C79 C80 C81 0.6(3) . . . . ? B2 C79 C80 C81 176.02(19) . . . . ? C79 C80 C81 C82 -0.5(4) . . . . ? C80 C81 C82 C83 0.0(3) . . . . ? C81 C82 C83 C84 0.3(3) . . . . ? C80 C79 C84 C83 -0.3(3) . . . . ? B2 C79 C84 C83 -175.86(18) . . . . ? C82 C83 C84 C79 -0.1(3) . . . . ? C73 B2 C85 C86 -109.80(19) . . . . ? C91 B2 C85 C86 129.88(17) . . . . ? C79 B2 C85 C86 11.7(2) . . . . ? C73 B2 C85 C90 73.1(2) . . . . ? C91 B2 C85 C90 -47.3(2) . . . . ? C79 B2 C85 C90 -165.47(16) . . . . ? C90 C85 C86 C87 0.7(3) . . . . ? B2 C85 C86 C87 -176.59(18) . . . . ? C85 C86 C87 C88 0.0(3) . . . . ? C86 C87 C88 C89 -1.0(3) . . . . ? C87 C88 C89 C90 1.1(3) . . . . ? C88 C89 C90 C85 -0.4(3) . . . . ? C86 C85 C90 C89 -0.5(3) . . . . ? B2 C85 C90 C89 176.87(18) . . . . ? C73 B2 C91 C96 19.8(2) . . . . ? C85 B2 C91 C96 140.59(17) . . . . ? C79 B2 C91 C96 -102.44(19) . . . . ? C73 B2 C91 C92 -160.80(15) . . . . ? C85 B2 C91 C92 -40.0(2) . . . . ? C79 B2 C91 C92 76.98(19) . . . . ? C96 C91 C92 C93 1.0(3) . . . . ? B2 C91 C92 C93 -178.50(17) . . . . ? C91 C92 C93 C94 -1.0(3) . . . . ? C92 C93 C94 C95 0.6(3) . . . . ? C93 C94 C95 C96 -0.3(3) . . . . ? C94 C95 C96 C91 0.4(3) . . . . ? C92 C91 C96 C95 -0.6(3) . . . . ? B2 C91 C96 C95 178.81(18) . . . . ? _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.769 _refine_diff_density_min -0.486 _refine_diff_density_rms 0.072