Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Paul Kelly' 'W. Clegg' 'Sophie H. Dale' 'Dennis Drennan' _publ_contact_author_name 'Paul Kelly' _publ_contact_author_address ; Department of Chemistry Loughborough University Loughborough Leicestershire LE11 3TU UNITED KINGDOM ; _publ_contact_author_email P.F.KELLY@LBORO.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; The use of the bromosulfimide Ph2S=NBr as nitrogen source in reactions with selenium-based systems ; data_pfk1 _database_code_depnum_ccdc_archive 'CCDC 277296' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H30 Br2 N2 P2 Se' _chemical_formula_sum 'C36 H30 Br2 N2 P2 Se' _chemical_formula_weight 791.34 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' P P 0.1023 0.0942 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 21.6600(9) _cell_length_b 8.8650(4) _cell_length_c 16.8908(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3243.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 16535 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 28.70 _exptl_crystal_description Block _exptl_crystal_colour Yellow-orange _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 3.750 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.104 _exptl_absorpt_correction_T_max 0.634 _exptl_absorpt_process_details 'SHELXTL V6.10 [NT] (Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Bruker AXS SMART 1K' _diffrn_measurement_method \w _diffrn_radiation_collimation '0.8 mm double-pinhole' _diffrn_radiation_monochromator 'graphite - parallel geometry' _diffrn_radiation_source 'normal focus sealed tube' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 27670 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_sigmaI/netI 0.0646 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.00 _reflns_number_total 7665 _reflns_number_gt 6435 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART V5.054 [NT] (Bruker, 2000)' _computing_cell_refinement 'SMART V5.054 [NT] (Bruker, 2000)' _computing_data_reduction 'SAINT+ V6.22 [NT] (Bruker, 2001)' _computing_data_merging 'SHELXTL V6.10 [NT] (Bruker, 2001)' _computing_structure_solution 'SHELXTL V6.10 [NT] (Bruker, 2001)' _computing_structure_refinement 'SHELXTL V6.10 [NT] (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL V6.10 [NT] (Bruker, 2001)' _computing_publication_material 'SHELXTL V6.10 [NT] (Bruker, 2001)' _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^)+(0.0111P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.027(6) _refine_ls_number_reflns 7665 _refine_ls_number_parameters 388 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0626 _refine_ls_wR_factor_gt 0.0578 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _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 P1 P 0.60624(4) 0.43286(10) 0.39755(5) 0.0159(2) Uani 1 1 d . . . N1 N 0.61734(13) 0.4154(3) 0.30364(17) 0.0158(7) Uani 1 1 d . . . Se1 Se 0.604541(15) 0.56135(4) 0.236282(19) 0.01481(8) Uani 1 1 d . . . N2 N 0.62696(14) 0.4812(3) 0.14706(17) 0.0154(6) Uani 1 1 d . . . P2 P 0.64562(4) 0.30691(10) 0.13471(6) 0.01503(19) Uani 1 1 d . . . Br1 Br 0.705147(16) 0.73761(4) 0.26495(3) 0.02198(9) Uani 1 1 d . . . Br2 Br 0.476778(16) 0.54251(4) 0.21741(2) 0.02237(9) Uani 1 1 d . . . C1 C 0.60118(18) 0.6231(4) 0.4342(2) 0.0218(9) Uani 1 1 d . . . C2 C 0.5454(2) 0.6985(5) 0.4288(3) 0.0306(10) Uani 1 1 d . . . H2 H 0.5099 0.6467 0.4100 0.037 Uiso 1 1 calc R . . C3 C 0.5409(3) 0.8477(5) 0.4502(3) 0.0536(16) Uani 1 1 d . . . H3 H 0.5022 0.8978 0.4471 0.064 Uiso 1 1 calc R . . C4 C 0.5919(3) 0.9243(5) 0.4760(3) 0.0616(18) Uani 1 1 d . . . H4 H 0.5889 1.0280 0.4896 0.074 Uiso 1 1 calc R . . C5 C 0.6475(3) 0.8512(6) 0.4820(3) 0.0558(16) Uani 1 1 d . . . H5 H 0.6827 0.9043 0.5006 0.067 Uiso 1 1 calc R . . C6 C 0.6527(2) 0.6997(5) 0.4612(2) 0.0349(11) Uani 1 1 d . . . H6 H 0.6913 0.6495 0.4655 0.042 Uiso 1 1 calc R . . C7 C 0.53670(16) 0.3381(4) 0.4267(2) 0.0167(8) Uani 1 1 d . . . C8 C 0.50256(17) 0.2586(4) 0.3705(2) 0.0189(8) Uani 1 1 d . . . H8 H 0.5148 0.2585 0.3165 0.023 Uiso 1 1 calc R . . C9 C 0.45040(17) 0.1794(4) 0.3946(2) 0.0255(9) Uani 1 1 d . . . H9 H 0.4268 0.1251 0.3567 0.031 Uiso 1 1 calc R . . C10 C 0.43250(18) 0.1787(4) 0.4733(2) 0.0255(9) Uani 1 1 d . . . H10 H 0.3968 0.1243 0.4891 0.031 Uiso 1 1 calc R . . C11 C 0.46659(18) 0.2569(5) 0.5288(2) 0.0266(10) Uani 1 1 d . . . H11 H 0.4548 0.2545 0.5829 0.032 Uiso 1 1 calc R . . C12 C 0.51747(18) 0.3383(4) 0.5059(2) 0.0230(9) Uani 1 1 d . . . H12 H 0.5398 0.3951 0.5441 0.028 Uiso 1 1 calc R . . C13 C 0.67041(17) 0.3416(4) 0.4448(2) 0.0193(8) Uani 1 1 d . . . C14 C 0.71494(18) 0.2694(5) 0.4005(3) 0.0304(10) Uani 1 1 d . . . H14 H 0.7120 0.2698 0.3444 0.036 Uiso 1 1 calc R . . C15 C 0.7637(2) 0.1967(5) 0.4367(3) 0.0363(11) Uani 1 1 d . . . H15 H 0.7941 0.1478 0.4054 0.044 Uiso 1 1 calc R . . C16 C 0.7684(2) 0.1945(5) 0.5189(3) 0.0338(11) Uani 1 1 d . . . H16 H 0.8017 0.1439 0.5440 0.041 Uiso 1 1 calc R . . C17 C 0.7243(2) 0.2665(5) 0.5630(3) 0.0330(11) Uani 1 1 d . . . H17 H 0.7274 0.2656 0.6191 0.040 Uiso 1 1 calc R . . C18 C 0.6755(2) 0.3400(5) 0.5278(2) 0.0328(11) Uani 1 1 d . . . H18 H 0.6455 0.3895 0.5594 0.039 Uiso 1 1 calc R . . C19 C 0.72184(16) 0.2648(4) 0.1704(2) 0.0167(8) Uani 1 1 d . . . C20 C 0.74491(17) 0.1172(4) 0.1784(2) 0.0215(8) Uani 1 1 d . . . H20 H 0.7193 0.0330 0.1668 0.026 Uiso 1 1 calc R . . C21 C 0.80528(17) 0.0955(4) 0.2031(2) 0.0286(10) Uani 1 1 d . . . H21 H 0.8209 -0.0040 0.2089 0.034 Uiso 1 1 calc R . . C22 C 0.84271(18) 0.2170(4) 0.2194(3) 0.0304(10) Uani 1 1 d . . . H22 H 0.8842 0.2012 0.2358 0.036 Uiso 1 1 calc R . . C23 C 0.82004(17) 0.3619(4) 0.2119(3) 0.0303(9) Uani 1 1 d . . . H23 H 0.8457 0.4457 0.2238 0.036 Uiso 1 1 calc R . . C24 C 0.76028(17) 0.3849(4) 0.1872(2) 0.0213(8) Uani 1 1 d . . . H24 H 0.7452 0.4850 0.1816 0.026 Uiso 1 1 calc R . . C25 C 0.64705(16) 0.2849(4) 0.0289(2) 0.0158(8) Uani 1 1 d . . . C26 C 0.67373(18) 0.1586(4) -0.0058(2) 0.0246(9) Uani 1 1 d . . . H26 H 0.6926 0.0843 0.0267 0.030 Uiso 1 1 calc R . . C27 C 0.67309(19) 0.1397(5) -0.0868(3) 0.0303(10) Uani 1 1 d . . . H27 H 0.6911 0.0525 -0.1099 0.036 Uiso 1 1 calc R . . C28 C 0.64616(18) 0.2483(5) -0.1342(2) 0.0278(9) Uani 1 1 d . . . H28 H 0.6460 0.2355 -0.1901 0.033 Uiso 1 1 calc R . . C29 C 0.61972(18) 0.3741(5) -0.1017(2) 0.0283(9) Uani 1 1 d . . . H29 H 0.6010 0.4478 -0.1347 0.034 Uiso 1 1 calc R . . C30 C 0.62051(17) 0.3933(4) -0.0195(2) 0.0231(9) Uani 1 1 d . . . H30 H 0.6028 0.4812 0.0033 0.028 Uiso 1 1 calc R . . C31 C 0.59042(16) 0.1709(4) 0.1696(2) 0.0185(8) Uani 1 1 d . . . C32 C 0.53236(17) 0.1750(4) 0.1354(2) 0.0245(9) Uani 1 1 d . . . H32 H 0.5237 0.2480 0.0958 0.029 Uiso 1 1 calc R . . C33 C 0.48703(19) 0.0751(5) 0.1580(3) 0.0324(10) Uani 1 1 d . . . H33 H 0.4473 0.0800 0.1343 0.039 Uiso 1 1 calc R . . C34 C 0.49934(18) -0.0322(4) 0.2150(3) 0.0315(10) Uani 1 1 d . . . H34 H 0.4684 -0.1025 0.2299 0.038 Uiso 1 1 calc R . . C35 C 0.55698(19) -0.0371(4) 0.2503(2) 0.0302(10) Uani 1 1 d . . . H35 H 0.5657 -0.1117 0.2892 0.036 Uiso 1 1 calc R . . C36 C 0.60203(17) 0.0662(4) 0.2293(2) 0.0242(8) Uani 1 1 d . . . H36 H 0.6408 0.0657 0.2555 0.029 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 P1 0.0179(5) 0.0163(5) 0.0135(4) 0.0000(4) -0.0006(4) 0.0009(4) N1 0.0167(16) 0.0191(16) 0.0115(15) 0.0015(13) 0.0015(12) 0.0014(13) Se1 0.01533(16) 0.01540(16) 0.01369(16) 0.00033(15) 0.00055(14) 0.00110(14) N2 0.0196(17) 0.0138(15) 0.0129(15) 0.0042(12) 0.0048(12) -0.0003(12) P2 0.0149(5) 0.0166(5) 0.0136(5) 0.0009(4) 0.0003(4) 0.0013(4) Br1 0.02080(18) 0.02161(19) 0.02353(18) -0.00071(17) -0.00007(17) -0.00391(16) Br2 0.01784(18) 0.02696(19) 0.0223(2) 0.00190(17) 0.00072(16) -0.00227(15) C1 0.034(2) 0.0174(19) 0.0143(19) 0.0037(16) 0.0083(17) 0.0025(18) C2 0.042(3) 0.025(2) 0.025(2) 0.0015(18) 0.006(2) 0.012(2) C3 0.098(5) 0.029(3) 0.033(3) 0.007(2) 0.018(3) 0.036(3) C4 0.133(6) 0.013(2) 0.038(3) -0.004(2) 0.020(4) -0.001(3) C5 0.094(5) 0.043(3) 0.031(3) -0.010(2) 0.011(3) -0.038(3) C6 0.049(3) 0.030(2) 0.026(2) -0.0057(19) 0.006(2) -0.017(2) C7 0.0172(19) 0.0156(18) 0.0174(19) 0.0026(15) 0.0022(15) 0.0016(15) C8 0.021(2) 0.0203(19) 0.0155(19) 0.0014(16) -0.0020(15) 0.0024(16) C9 0.021(2) 0.022(2) 0.033(2) -0.0029(18) -0.0033(18) -0.0029(17) C10 0.019(2) 0.022(2) 0.035(3) 0.0084(18) 0.0066(18) 0.0031(17) C11 0.027(2) 0.031(2) 0.022(2) 0.0040(19) 0.0062(17) 0.0099(19) C12 0.026(2) 0.020(2) 0.023(2) 0.0003(17) 0.0030(18) -0.0011(17) C13 0.021(2) 0.018(2) 0.018(2) 0.0008(16) -0.0030(16) 0.0004(16) C14 0.028(2) 0.042(3) 0.021(2) 0.0046(19) 0.0016(18) 0.005(2) C15 0.029(2) 0.046(3) 0.033(3) 0.005(2) 0.000(2) 0.015(2) C16 0.029(2) 0.033(3) 0.039(3) 0.010(2) -0.009(2) 0.003(2) C17 0.033(3) 0.040(3) 0.027(2) 0.002(2) -0.0142(19) 0.003(2) C18 0.034(3) 0.044(3) 0.021(2) -0.003(2) -0.0042(19) 0.011(2) C19 0.0112(19) 0.025(2) 0.0144(18) -0.0003(15) 0.0047(14) 0.0067(15) C20 0.021(2) 0.020(2) 0.024(2) -0.0013(16) 0.0017(17) 0.0021(16) C21 0.025(2) 0.023(2) 0.038(3) 0.0015(18) 0.0019(19) 0.0109(16) C22 0.0170(19) 0.040(2) 0.035(3) -0.004(2) -0.0063(18) 0.0086(17) C23 0.024(2) 0.031(2) 0.036(2) -0.015(2) -0.0011(19) -0.0006(17) C24 0.019(2) 0.022(2) 0.023(2) -0.0025(16) -0.0003(16) 0.0044(16) C25 0.0115(18) 0.021(2) 0.0144(18) -0.0012(15) 0.0007(14) -0.0044(15) C26 0.027(2) 0.026(2) 0.021(2) -0.0028(17) -0.0002(18) 0.0033(18) C27 0.031(2) 0.032(2) 0.028(2) -0.0079(19) 0.0060(19) 0.0004(19) C28 0.029(2) 0.038(2) 0.016(2) -0.0016(19) 0.0008(17) -0.0071(19) C29 0.030(2) 0.037(2) 0.018(2) 0.0038(18) -0.0040(18) -0.0016(19) C30 0.027(2) 0.021(2) 0.021(2) -0.0031(16) -0.0010(17) -0.0008(17) C31 0.020(2) 0.0153(18) 0.020(2) -0.0020(15) 0.0061(15) -0.0021(15) C32 0.020(2) 0.031(2) 0.022(2) 0.0009(18) 0.0010(17) -0.0028(17) C33 0.023(2) 0.042(3) 0.032(3) -0.005(2) 0.0060(19) -0.008(2) C34 0.038(2) 0.024(2) 0.033(2) -0.0078(19) 0.013(2) -0.0093(18) C35 0.044(3) 0.0172(19) 0.029(3) 0.0027(17) 0.0177(19) 0.0013(17) C36 0.0258(19) 0.0264(18) 0.020(2) -0.0027(18) 0.0044(18) 0.0030(16) _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 P1 N1 1.612(3) . ? P1 C1 1.800(4) . ? P1 C7 1.794(4) . ? P1 C13 1.796(4) . ? N1 Se1 1.745(3) . ? Se1 N2 1.735(3) . ? Se1 Br1 2.7248(5) . ? Se1 Br2 2.7906(5) . ? N2 P2 1.611(3) . ? P2 C19 1.797(4) . ? P2 C25 1.798(4) . ? P2 C31 1.798(4) . ? C1 C2 1.384(5) . ? C1 C6 1.385(6) . ? C2 C3 1.374(6) . ? C3 C4 1.369(8) . ? C4 C5 1.370(8) . ? C5 C6 1.393(6) . ? C7 C8 1.395(5) . ? C7 C12 1.401(5) . ? C8 C9 1.391(5) . ? C9 C10 1.384(5) . ? C10 C11 1.380(6) . ? C11 C12 1.372(5) . ? C13 C14 1.378(5) . ? C13 C18 1.406(5) . ? C14 C15 1.380(6) . ? C15 C16 1.392(6) . ? C16 C17 1.369(6) . ? C17 C18 1.376(6) . ? C19 C20 1.407(5) . ? C19 C24 1.381(5) . ? C20 C21 1.386(5) . ? C21 C22 1.376(5) . ? C22 C23 1.381(5) . ? C23 C24 1.375(5) . ? C25 C26 1.390(5) . ? C25 C30 1.386(5) . ? C26 C27 1.378(5) . ? C27 C28 1.381(6) . ? C28 C29 1.369(5) . ? C29 C30 1.399(5) . ? C31 C32 1.384(5) . ? C31 C36 1.393(5) . ? C32 C33 1.376(5) . ? C33 C34 1.380(6) . ? C34 C35 1.385(6) . ? C35 C36 1.385(5) . ? 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 N1 P1 C1 115.94(16) . . ? N1 P1 C7 110.54(16) . . ? N1 P1 C13 106.20(16) . . ? C1 P1 C7 107.04(17) . . ? C1 P1 C13 108.45(18) . . ? C7 P1 C13 108.48(17) . . ? P1 N1 Se1 123.17(18) . . ? N1 Se1 N2 102.61(14) . . ? N1 Se1 Br1 100.50(10) . . ? N1 Se1 Br2 100.82(10) . . ? N2 Se1 Br1 99.51(10) . . ? N2 Se1 Br2 98.85(10) . . ? Br1 Se1 Br2 147.958(17) . . ? Se1 N2 P2 125.12(17) . . ? N2 P2 C19 112.73(17) . . ? N2 P2 C25 103.72(16) . . ? N2 P2 C31 115.74(16) . . ? C19 P2 C25 107.18(16) . . ? C19 P2 C31 111.19(17) . . ? C25 P2 C31 105.34(17) . . ? P1 C1 C2 118.9(3) . . ? P1 C1 C6 121.6(3) . . ? C2 C1 C6 119.3(4) . . ? C1 C2 C3 120.7(5) . . ? C2 C3 C4 120.2(5) . . ? C3 C4 C5 119.9(5) . . ? C4 C5 C6 120.6(5) . . ? C1 C6 C5 119.4(5) . . ? P1 C7 C8 119.6(3) . . ? P1 C7 C12 120.8(3) . . ? C8 C7 C12 119.5(3) . . ? C7 C8 C9 119.1(3) . . ? C8 C9 C10 120.7(4) . . ? C9 C10 C11 120.0(4) . . ? C10 C11 C12 120.2(4) . . ? C7 C12 C11 120.4(4) . . ? P1 C13 C14 120.6(3) . . ? P1 C13 C18 120.6(3) . . ? C14 C13 C18 118.7(4) . . ? C13 C14 C15 120.8(4) . . ? C14 C15 C16 120.2(4) . . ? C15 C16 C17 119.0(4) . . ? C16 C17 C18 121.4(4) . . ? C13 C18 C17 119.7(4) . . ? P2 C19 C20 123.5(3) . . ? P2 C19 C24 117.5(3) . . ? C20 C19 C24 118.9(3) . . ? C19 C20 C21 119.5(3) . . ? C20 C21 C22 120.5(3) . . ? C21 C22 C23 120.0(4) . . ? C22 C23 C24 120.0(4) . . ? C19 C24 C23 121.0(4) . . ? P2 C25 C26 120.9(3) . . ? P2 C25 C30 120.2(3) . . ? C26 C25 C30 118.8(3) . . ? C25 C26 C27 120.8(4) . . ? C26 C27 C28 119.7(4) . . ? C27 C28 C29 120.7(4) . . ? C28 C29 C30 119.5(4) . . ? C25 C30 C29 120.4(4) . . ? P2 C31 C32 116.7(3) . . ? P2 C31 C36 124.3(3) . . ? C32 C31 C36 118.9(3) . . ? C31 C32 C33 121.0(4) . . ? C32 C33 C34 120.0(4) . . ? C33 C34 C35 119.8(4) . . ? C34 C35 C36 120.3(4) . . ? C31 C36 C35 119.9(4) . . ? 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 C1 P1 N1 Se1 -17.2(3) . . . . ? C7 P1 N1 Se1 104.8(2) . . . . ? C13 P1 N1 Se1 -137.7(2) . . . . ? P1 N1 Se1 N2 177.5(2) . . . . ? P1 N1 Se1 Br1 75.2(2) . . . . ? P1 N1 Se1 Br2 -80.73(19) . . . . ? N1 Se1 N2 P2 7.0(2) . . . . ? Br1 Se1 N2 P2 110.1(2) . . . . ? Br2 Se1 N2 P2 -96.3(2) . . . . ? Se1 N2 P2 C19 -76.8(2) . . . . ? Se1 N2 P2 C25 167.6(2) . . . . ? Se1 N2 P2 C31 52.7(3) . . . . ? N1 P1 C1 C2 82.7(3) . . . . ? N1 P1 C1 C6 -91.6(4) . . . . ? C7 P1 C1 C2 -41.2(4) . . . . ? C7 P1 C1 C6 144.5(3) . . . . ? C13 P1 C1 C2 -158.0(3) . . . . ? C13 P1 C1 C6 27.7(4) . . . . ? P1 C1 C2 C3 -174.7(3) . . . . ? C6 C1 C2 C3 -0.3(6) . . . . ? C1 C2 C3 C4 1.1(7) . . . . ? C2 C3 C4 C5 -1.4(8) . . . . ? C3 C4 C5 C6 0.8(8) . . . . ? P1 C1 C6 C5 174.0(3) . . . . ? C2 C1 C6 C5 -0.2(6) . . . . ? C4 C5 C6 C1 0.0(7) . . . . ? N1 P1 C7 C8 2.6(3) . . . . ? N1 P1 C7 C12 -179.8(3) . . . . ? C1 P1 C7 C8 129.7(3) . . . . ? C1 P1 C7 C12 -52.7(3) . . . . ? C13 P1 C7 C8 -113.5(3) . . . . ? C13 P1 C7 C12 64.1(3) . . . . ? P1 C7 C8 C9 176.8(3) . . . . ? C12 C7 C8 C9 -0.8(5) . . . . ? C7 C8 C9 C10 -0.2(6) . . . . ? C8 C9 C10 C11 -0.1(6) . . . . ? C9 C10 C11 C12 1.4(6) . . . . ? C10 C11 C12 C7 -2.5(6) . . . . ? P1 C7 C12 C11 -175.5(3) . . . . ? C8 C7 C12 C11 2.1(6) . . . . ? N1 P1 C13 C14 -2.8(4) . . . . ? N1 P1 C13 C18 178.4(3) . . . . ? C1 P1 C13 C14 -128.0(3) . . . . ? C1 P1 C13 C18 53.1(4) . . . . ? C7 P1 C13 C14 116.0(3) . . . . ? C7 P1 C13 C18 -62.8(4) . . . . ? P1 C13 C14 C15 -178.7(3) . . . . ? C18 C13 C14 C15 0.1(6) . . . . ? C13 C14 C15 C16 0.3(7) . . . . ? C14 C15 C16 C17 -0.5(7) . . . . ? C15 C16 C17 C18 0.2(7) . . . . ? C16 C17 C18 C13 0.2(7) . . . . ? P1 C13 C18 C17 178.5(3) . . . . ? C14 C13 C18 C17 -0.3(6) . . . . ? N2 P2 C19 C20 169.2(3) . . . . ? N2 P2 C19 C24 -13.9(3) . . . . ? C25 P2 C19 C20 -77.3(3) . . . . ? C25 P2 C19 C24 99.6(3) . . . . ? C31 P2 C19 C20 37.4(4) . . . . ? C31 P2 C19 C24 -145.8(3) . . . . ? P2 C19 C20 C21 177.2(3) . . . . ? C24 C19 C20 C21 0.4(5) . . . . ? C19 C20 C21 C22 -0.5(6) . . . . ? C20 C21 C22 C23 0.7(7) . . . . ? C21 C22 C23 C24 -0.8(6) . . . . ? C22 C23 C24 C19 0.7(6) . . . . ? P2 C19 C24 C23 -177.5(3) . . . . ? C20 C19 C24 C23 -0.5(6) . . . . ? N2 P2 C25 C26 166.4(3) . . . . ? N2 P2 C25 C30 -14.6(3) . . . . ? C19 P2 C25 C26 46.9(3) . . . . ? C19 P2 C25 C30 -134.1(3) . . . . ? C31 P2 C25 C26 -71.6(3) . . . . ? C31 P2 C25 C30 107.4(3) . . . . ? P2 C25 C26 C27 178.0(3) . . . . ? C30 C25 C26 C27 -1.0(6) . . . . ? C25 C26 C27 C28 0.6(6) . . . . ? C26 C27 C28 C29 -0.4(6) . . . . ? C27 C28 C29 C30 0.5(6) . . . . ? P2 C25 C30 C29 -177.9(3) . . . . ? C26 C25 C30 C29 1.1(6) . . . . ? C28 C29 C30 C25 -0.9(6) . . . . ? N2 P2 C31 C32 60.6(3) . . . . ? N2 P2 C31 C36 -117.7(3) . . . . ? C19 P2 C31 C32 -169.1(3) . . . . ? C19 P2 C31 C36 12.6(4) . . . . ? C25 P2 C31 C32 -53.3(3) . . . . ? C25 P2 C31 C36 128.4(3) . . . . ? P2 C31 C32 C33 179.7(3) . . . . ? C36 C31 C32 C33 -1.9(6) . . . . ? C31 C32 C33 C34 -0.6(6) . . . . ? C32 C33 C34 C35 1.2(6) . . . . ? C33 C34 C35 C36 0.7(6) . . . . ? C34 C35 C36 C31 -3.1(6) . . . . ? P2 C31 C36 C35 -178.0(3) . . . . ? C32 C31 C36 C35 3.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.435 _refine_diff_density_min -0.459 _refine_diff_density_rms 0.091