# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rese #TrackingRef 'ReN3Se.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C51 H36 N3 O5 Re Se, 0.5(CHCl3)' _chemical_formula_sum 'C51.50 H36 Cl1.50 N3 O5 Re Se' _chemical_formula_weight 1095.67 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' O O 0.0106 0.0060 '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' Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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' '-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 23.2507(7) _cell_length_b 14.6302(4) _cell_length_c 25.5440(7) _cell_angle_alpha 90.00 _cell_angle_beta 93.682(2) _cell_angle_gamma 90.00 _cell_volume 8671.2(4) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9880 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 28.35 _exptl_crystal_description PLATE _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4324 _exptl_absorpt_coefficient_mu 3.788 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2458 _exptl_absorpt_correction_T_max 0.5269 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD Area Detector' _diffrn_measurement_device 'Bruker Smart APEX II' _diffrn_measurement_method 'Phi and Omega Scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35921 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_sigmaI/netI 0.0251 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8510 _reflns_number_gt 7742 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2003)' _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_reduction 'SAINT (Bruker, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2003)' _computing_publication_material 'SHELXTL (Bruker, 2003)' _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^)+(0.0300P)^2^+177.1458P] 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 8510 _refine_ls_number_parameters 590 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.1054 _refine_ls_wR_factor_gt 0.1029 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.003 _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 Re1 Re 0.659887(9) 0.871749(15) 0.891986(8) 0.01794(8) Uani 1 1 d . . . Se1 Se 0.75152(2) 0.87303(4) 0.95535(2) 0.01656(13) Uani 0.95 1 d P . . Se2 Se 0.7807(5) 0.8466(7) 0.8867(5) 0.013(2) Uani 0.05 1 d P . . O1 O 0.4921(2) 0.3205(4) 0.8775(2) 0.0524(15) Uani 1 1 d . . . O2 O 0.7742(3) 0.7671(4) 0.57013(18) 0.0436(13) Uani 1 1 d . . . O3 O 0.5439(2) 0.8444(4) 0.83174(19) 0.0375(11) Uani 1 1 d . . . O4 O 0.6961(2) 1.0058(3) 0.80760(17) 0.0316(10) Uani 1 1 d . . . O5 O 0.5977(2) 1.0308(3) 0.9425(2) 0.0404(12) Uani 1 1 d . . . N1 N 0.6450(2) 0.7768(3) 0.95526(18) 0.0184(10) Uani 1 1 d U . . N2 N 0.6935(2) 0.7459(3) 0.85643(19) 0.0208(10) Uani 1 1 d U . . N3 N 0.7983(2) 0.8846(4) 0.8683(2) 0.0202(11) Uani 0.95 1 d PU . . N3' N 0.764(3) 0.926(5) 0.978(3) 0.003(14) Uiso 0.05 1 d P . . C1 C 0.6392(2) 0.7967(4) 1.0069(2) 0.0191(11) Uani 1 1 d . . . C2 C 0.6068(2) 0.7260(4) 1.0302(2) 0.0204(11) Uani 1 1 d . . . H2 H 0.5951 0.7247 1.0652 0.024 Uiso 1 1 calc R . . C3 C 0.5957(2) 0.6610(4) 0.9929(2) 0.0198(11) Uani 1 1 d . . . H3 H 0.5755 0.6054 0.9971 0.024 Uiso 1 1 calc R . . C4 C 0.6207(2) 0.6924(4) 0.9457(2) 0.0187(11) Uani 1 1 d . . . C5 C 0.6243(2) 0.6436(4) 0.8988(2) 0.0192(11) Uani 1 1 d . . . C6 C 0.6593(2) 0.6688(4) 0.8575(2) 0.0194(11) Uani 1 1 d . . . C7 C 0.6636(2) 0.6160(4) 0.8110(2) 0.0234(12) Uani 1 1 d . . . H7 H 0.6438 0.5608 0.8022 0.028 Uiso 1 1 calc R . . C8 C 0.7015(3) 0.6597(4) 0.7819(2) 0.0226(12) Uani 1 1 d . . . H8 H 0.7129 0.6407 0.7486 0.027 Uiso 1 1 calc R . . C9 C 0.7215(2) 0.7394(4) 0.8097(2) 0.0222(12) Uani 1 1 d . . . C10 C 0.7646(3) 0.7965(4) 0.7903(2) 0.0222(12) Uani 1 1 d . . . C11 C 0.7995(2) 0.8610(4) 0.8160(2) 0.0223(12) Uani 1 1 d . . . C12 C 0.8399(3) 0.9210(4) 0.7911(2) 0.0252(13) Uani 1 1 d . . . H12 H 0.8505 0.9175 0.7559 0.030 Uiso 1 1 calc R . . C13 C 0.8595(3) 0.9822(4) 0.8275(2) 0.0247(13) Uani 1 1 d . . . H13 H 0.8862 1.0302 0.8229 0.030 Uiso 1 1 calc R . . C14 C 0.8315(2) 0.9597(4) 0.8752(2) 0.0218(12) Uani 1 1 d . . . C15 C 0.8324(2) 1.0099(4) 0.9232(2) 0.0191(11) Uani 1 1 d . . . C16 C 0.7957(2) 0.9839(4) 0.9612(2) 0.0203(12) Uani 1 1 d . . . C17 C 0.7836(2) 1.0307(4) 1.0076(2) 0.0240(12) Uani 1 1 d . . . H17 H 0.8041 1.0843 1.0185 0.029 Uiso 1 1 calc R . . C18 C 0.7410(3) 0.9950(4) 1.0359(2) 0.0230(12) Uani 1 1 d . . . H18 H 0.7300 1.0230 1.0673 0.028 Uiso 1 1 calc R . . C19 C 0.7144(2) 0.9147(4) 1.0163(2) 0.0196(11) Uani 1 1 d . . . C20 C 0.6666(2) 0.8710(4) 1.0344(2) 0.0185(11) Uani 1 1 d . . . C21 C 0.5914(2) 0.5563(4) 0.8935(2) 0.0186(11) Uani 1 1 d . . . C22 C 0.5320(2) 0.5555(4) 0.9000(2) 0.0220(12) Uani 1 1 d . . . H22 H 0.5130 0.6108 0.9079 0.026 Uiso 1 1 calc R . . C23 C 0.5008(3) 0.4760(4) 0.8951(2) 0.0252(13) Uani 1 1 d . . . H23 H 0.4607 0.4768 0.9002 0.030 Uiso 1 1 calc R . . C24 C 0.5271(3) 0.3952(5) 0.8828(3) 0.0315(15) Uani 1 1 d . . . C25 C 0.5860(3) 0.3937(4) 0.8769(3) 0.0312(15) Uani 1 1 d . . . H25 H 0.6046 0.3380 0.8689 0.037 Uiso 1 1 calc R . . C26 C 0.6176(3) 0.4740(4) 0.8826(2) 0.0226(12) Uani 1 1 d . . . H26 H 0.6580 0.4725 0.8790 0.027 Uiso 1 1 calc R . . C27 C 0.5166(5) 0.2388(7) 0.8599(7) 0.116(6) Uani 1 1 d . . . H27A H 0.5389 0.2517 0.8295 0.175 Uiso 1 1 calc R . . H27B H 0.4858 0.1952 0.8499 0.175 Uiso 1 1 calc R . . H27C H 0.5420 0.2126 0.8882 0.175 Uiso 1 1 calc R . . C28 C 0.7711(3) 0.7867(4) 0.7321(2) 0.0224(12) Uani 1 1 d . . . C29 C 0.7333(3) 0.8350(5) 0.6978(2) 0.0287(14) Uani 1 1 d . . . H29 H 0.7054 0.8741 0.7117 0.034 Uiso 1 1 calc R . . C30 C 0.7355(3) 0.8273(5) 0.6441(3) 0.0330(15) Uani 1 1 d . . . H30 H 0.7096 0.8613 0.6214 0.040 Uiso 1 1 calc R . . C31 C 0.7751(3) 0.7704(5) 0.6238(2) 0.0328(16) Uani 1 1 d . . . C32 C 0.8132(3) 0.7195(5) 0.6566(2) 0.0322(15) Uani 1 1 d . . . H32 H 0.8400 0.6790 0.6424 0.039 Uiso 1 1 calc R . . C33 C 0.8108(3) 0.7297(5) 0.7116(2) 0.0300(14) Uani 1 1 d . . . H33 H 0.8370 0.6967 0.7345 0.036 Uiso 1 1 calc R . . C34 C 0.8114(4) 0.7036(6) 0.5478(3) 0.047(2) Uani 1 1 d . . . H34A H 0.8515 0.7201 0.5575 0.071 Uiso 1 1 calc R . . H34B H 0.8048 0.7046 0.5095 0.071 Uiso 1 1 calc R . . H34C H 0.8035 0.6422 0.5609 0.071 Uiso 1 1 calc R . . C35 C 0.8683(2) 1.0931(4) 0.9317(2) 0.0202(12) Uani 1 1 d . . . C36 C 0.8668(3) 1.1653(4) 0.8961(2) 0.0274(13) Uani 1 1 d . . . H36 H 0.8420 1.1617 0.8651 0.033 Uiso 1 1 calc R . . C37 C 0.9008(3) 1.2422(4) 0.9051(2) 0.0271(13) Uani 1 1 d . . . H37 H 0.8987 1.2906 0.8803 0.033 Uiso 1 1 calc R . . C38 C 0.9378(3) 1.2501(4) 0.9497(2) 0.0255(13) Uani 1 1 d . . . C39 C 0.9397(2) 1.1789(4) 0.9854(2) 0.0229(12) Uani 1 1 d . . . H39 H 0.9649 1.1826 1.0161 0.027 Uiso 1 1 calc R . . C40 C 0.9053(2) 1.1020(4) 0.9770(2) 0.0217(12) Uani 1 1 d . . . H40 H 0.9069 1.0545 1.0024 0.026 Uiso 1 1 calc R . . C41 C 0.9756(3) 1.3337(4) 0.9591(3) 0.0330(15) Uani 1 1 d . . . H41A H 1.0161 1.3161 0.9579 0.050 Uiso 1 1 calc R . . H41B H 0.9691 1.3596 0.9936 0.050 Uiso 1 1 calc R . . H41C H 0.9659 1.3793 0.9318 0.050 Uiso 1 1 calc R . . C42 C 0.6426(2) 0.9036(4) 1.0834(2) 0.0192(11) Uani 1 1 d . . . C43 C 0.6767(3) 0.9096(4) 1.1299(2) 0.0231(12) Uani 1 1 d . . . H43 H 0.7154 0.8883 1.1310 0.028 Uiso 1 1 calc R . . C44 C 0.6553(3) 0.9462(5) 1.1750(2) 0.0286(14) Uani 1 1 d . . . H44 H 0.6793 0.9495 1.2064 0.034 Uiso 1 1 calc R . . C45 C 0.5993(3) 0.9777(5) 1.1745(2) 0.0304(14) Uani 1 1 d . . . C46 C 0.5654(3) 0.9702(4) 1.1291(3) 0.0282(14) Uani 1 1 d . . . H46 H 0.5266 0.9906 1.1286 0.034 Uiso 1 1 calc R . . C47 C 0.5857(3) 0.9334(4) 1.0833(2) 0.0236(12) Uani 1 1 d . . . H47 H 0.5609 0.9288 1.0523 0.028 Uiso 1 1 calc R . . C48 C 0.5764(3) 1.0214(6) 1.2235(3) 0.0445(19) Uani 1 1 d . . . H48A H 0.5376 1.0456 1.2151 0.067 Uiso 1 1 calc R . . H48B H 0.6020 1.0713 1.2357 0.067 Uiso 1 1 calc R . . H48C H 0.5749 0.9753 1.2512 0.067 Uiso 1 1 calc R . . C49 C 0.5878(3) 0.8527(4) 0.8532(2) 0.0244(13) Uani 1 1 d . . . C50 C 0.6827(2) 0.9531(4) 0.8387(2) 0.0226(12) Uani 1 1 d . . . C51 C 0.6230(3) 0.9720(4) 0.9246(2) 0.0253(13) Uani 1 1 d . . . C52 C 0.9851(6) 0.1398(10) 0.7333(5) 0.041(3) Uani 0.50 1 d PD . . H52 H 0.9587 0.1443 0.7034 0.028 Uiso 0.5 1 calc R . . Cl1 Cl 1.0000 0.0245(3) 0.7500 0.1034(19) Uani 1 2 d S . . Cl2 Cl 0.94955(10) 0.19270(18) 0.78045(12) 0.0689(7) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Re1 0.01810(12) 0.01738(12) 0.01796(12) 0.00198(9) -0.00181(8) 0.00140(9) Se1 0.0163(3) 0.0185(3) 0.0150(3) -0.0011(2) 0.0020(2) -0.0001(2) Se2 0.012(5) 0.008(5) 0.018(6) 0.000(4) -0.006(4) 0.000(4) O1 0.053(3) 0.034(3) 0.073(4) -0.018(3) 0.029(3) -0.022(3) O2 0.068(4) 0.046(3) 0.018(2) -0.001(2) 0.006(2) -0.010(3) O3 0.027(2) 0.052(3) 0.032(3) 0.005(2) -0.010(2) 0.000(2) O4 0.038(3) 0.030(2) 0.027(2) 0.008(2) 0.006(2) 0.001(2) O5 0.046(3) 0.033(3) 0.044(3) -0.004(2) 0.010(2) 0.014(2) N1 0.019(2) 0.020(2) 0.016(2) -0.0004(18) -0.0009(18) -0.0012(19) N2 0.023(2) 0.021(2) 0.019(2) 0.0027(19) 0.0026(19) -0.0021(19) N3 0.014(2) 0.028(3) 0.018(3) -0.004(2) 0.000(2) 0.008(2) C1 0.020(3) 0.018(3) 0.019(3) 0.001(2) -0.002(2) 0.001(2) C2 0.021(3) 0.022(3) 0.018(3) 0.001(2) 0.002(2) 0.002(2) C3 0.018(3) 0.018(3) 0.023(3) 0.001(2) 0.000(2) 0.002(2) C4 0.018(3) 0.018(3) 0.020(3) 0.001(2) -0.005(2) 0.000(2) C5 0.018(3) 0.021(3) 0.019(3) 0.000(2) -0.002(2) 0.001(2) C6 0.017(3) 0.020(3) 0.020(3) 0.001(2) -0.001(2) -0.002(2) C7 0.020(3) 0.024(3) 0.026(3) 0.000(2) -0.001(2) -0.003(2) C8 0.025(3) 0.026(3) 0.017(3) 0.002(2) 0.002(2) 0.000(2) C9 0.020(3) 0.023(3) 0.023(3) 0.004(2) -0.003(2) 0.003(2) C10 0.022(3) 0.023(3) 0.021(3) 0.005(2) -0.002(2) 0.004(2) C11 0.022(3) 0.024(3) 0.020(3) 0.003(2) 0.001(2) 0.001(2) C12 0.026(3) 0.030(3) 0.020(3) -0.001(2) 0.007(2) -0.005(3) C13 0.023(3) 0.027(3) 0.025(3) -0.002(2) 0.004(2) -0.005(2) C14 0.020(3) 0.020(3) 0.026(3) -0.001(2) 0.001(2) 0.002(2) C15 0.018(3) 0.018(3) 0.021(3) -0.001(2) 0.003(2) 0.000(2) C16 0.020(3) 0.018(3) 0.022(3) -0.001(2) 0.001(2) -0.001(2) C17 0.019(3) 0.025(3) 0.028(3) -0.003(2) 0.001(2) -0.002(2) C18 0.024(3) 0.027(3) 0.019(3) -0.005(2) 0.001(2) 0.000(2) C19 0.020(3) 0.022(3) 0.017(3) -0.004(2) 0.000(2) 0.007(2) C20 0.020(3) 0.019(3) 0.017(3) -0.001(2) -0.001(2) 0.004(2) C21 0.020(3) 0.023(3) 0.013(3) -0.001(2) -0.001(2) 0.000(2) C22 0.022(3) 0.027(3) 0.017(3) -0.001(2) 0.001(2) 0.002(2) C23 0.020(3) 0.034(3) 0.022(3) -0.007(3) 0.005(2) -0.005(3) C24 0.032(3) 0.030(3) 0.034(4) -0.008(3) 0.014(3) -0.012(3) C25 0.035(4) 0.022(3) 0.039(4) -0.006(3) 0.017(3) -0.001(3) C26 0.021(3) 0.026(3) 0.022(3) 0.000(2) 0.009(2) 0.000(2) C27 0.092(9) 0.044(6) 0.223(17) -0.062(8) 0.084(10) -0.040(6) C28 0.028(3) 0.022(3) 0.017(3) 0.000(2) 0.003(2) -0.007(2) C29 0.034(3) 0.030(3) 0.023(3) 0.003(3) 0.004(3) -0.002(3) C30 0.042(4) 0.033(4) 0.024(3) 0.008(3) -0.001(3) -0.004(3) C31 0.052(4) 0.034(4) 0.014(3) 0.003(2) 0.004(3) -0.027(3) C32 0.047(4) 0.028(3) 0.022(3) -0.003(3) 0.009(3) -0.006(3) C33 0.040(4) 0.032(3) 0.018(3) 0.006(3) 0.004(3) -0.004(3) C34 0.070(6) 0.047(5) 0.025(4) -0.010(3) 0.011(4) -0.014(4) C35 0.020(3) 0.017(3) 0.025(3) -0.003(2) 0.008(2) 0.000(2) C36 0.034(3) 0.026(3) 0.022(3) 0.000(2) 0.002(3) 0.005(3) C37 0.035(3) 0.019(3) 0.028(3) 0.003(2) 0.005(3) 0.000(3) C38 0.024(3) 0.021(3) 0.032(3) -0.003(2) 0.009(3) 0.001(2) C39 0.020(3) 0.022(3) 0.027(3) -0.003(2) 0.005(2) 0.001(2) C40 0.021(3) 0.020(3) 0.025(3) 0.002(2) 0.006(2) 0.001(2) C41 0.034(4) 0.020(3) 0.046(4) 0.001(3) 0.005(3) 0.000(3) C42 0.020(3) 0.016(3) 0.021(3) 0.000(2) 0.002(2) -0.003(2) C43 0.020(3) 0.026(3) 0.024(3) 0.002(2) 0.003(2) 0.002(2) C44 0.031(3) 0.033(3) 0.022(3) -0.001(3) 0.005(3) 0.000(3) C45 0.036(4) 0.034(4) 0.022(3) -0.002(3) 0.006(3) 0.005(3) C46 0.025(3) 0.029(3) 0.032(3) 0.001(3) 0.009(3) 0.006(3) C47 0.023(3) 0.027(3) 0.020(3) 0.001(2) -0.002(2) 0.001(2) C48 0.040(4) 0.062(5) 0.033(4) -0.011(4) 0.012(3) 0.009(4) C49 0.024(3) 0.024(3) 0.025(3) 0.003(2) 0.002(3) -0.001(2) C50 0.020(3) 0.025(3) 0.022(3) 0.001(2) -0.001(2) 0.001(2) C51 0.025(3) 0.027(3) 0.023(3) 0.005(2) 0.001(2) 0.002(3) C52 0.041(9) 0.048(9) 0.034(8) -0.002(6) 0.006(6) 0.005(7) Cl1 0.210(6) 0.047(2) 0.060(2) 0.000 0.070(3) 0.000 Cl2 0.0397(11) 0.0635(15) 0.105(2) -0.0022(14) 0.0182(12) -0.0052(10) _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 Re1 C50 1.908(6) . ? Re1 C49 1.911(6) . ? Re1 C51 1.916(6) . ? Re1 N1 2.176(5) . ? Re1 N2 2.217(5) . ? Re1 Se1 2.5916(6) . ? Re1 Se2 2.844(11) . ? Se1 N3' 1.00(8) . ? Se1 C16 1.920(6) . ? Se1 C19 1.926(5) . ? Se1 Se2 1.959(12) . ? Se2 N3 0.849(12) . ? Se2 C11 1.897(14) . ? Se2 C14 2.065(14) . ? O1 C24 1.364(8) . ? O1 C27 1.410(11) . ? O2 C31 1.371(7) . ? O2 C34 1.413(10) . ? O3 C49 1.134(7) . ? O4 C50 1.165(7) . ? O5 C51 1.154(8) . ? N1 C1 1.367(7) . ? N1 C4 1.374(7) . ? N2 C6 1.382(7) . ? N2 C9 1.400(8) . ? N3 C14 1.348(9) . ? N3 C11 1.383(8) . ? N3' C16 1.22(7) . ? N3' C19 1.57(7) . ? C1 C20 1.422(8) . ? C1 C2 1.432(8) . ? C2 C3 1.358(8) . ? C2 H2 0.9500 . ? C3 C4 1.446(8) . ? C3 H3 0.9500 . ? C4 C5 1.402(8) . ? C5 C6 1.421(8) . ? C5 C21 1.490(8) . ? C6 C7 1.426(8) . ? C7 C8 1.349(8) . ? C7 H7 0.9500 . ? C8 C9 1.427(8) . ? C8 H8 0.9500 . ? C9 C10 1.418(8) . ? C10 C11 1.383(8) . ? C10 C28 1.509(8) . ? C11 C12 1.461(8) . ? C12 C13 1.348(9) . ? C12 H12 0.9500 . ? C13 C14 1.456(8) . ? C13 H13 0.9500 . ? C14 C15 1.428(8) . ? C15 C16 1.387(8) . ? C15 C35 1.485(8) . ? C16 C17 1.411(8) . ? C17 C18 1.368(8) . ? C17 H17 0.9500 . ? C18 C19 1.405(8) . ? C18 H18 0.9500 . ? C19 C20 1.388(8) . ? C20 C42 1.481(8) . ? C21 C26 1.386(8) . ? C21 C22 1.401(8) . ? C22 C23 1.372(9) . ? C22 H22 0.9500 . ? C23 C24 1.377(9) . ? C23 H23 0.9500 . ? C24 C25 1.388(9) . ? C25 C26 1.389(9) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.373(9) . ? C28 C29 1.394(9) . ? C29 C30 1.381(9) . ? C29 H29 0.9500 . ? C30 C31 1.369(10) . ? C30 H30 0.9500 . ? C31 C32 1.394(10) . ? C32 C33 1.416(9) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.394(9) . ? C35 C40 1.401(8) . ? C36 C37 1.386(9) . ? C36 H36 0.9500 . ? C37 C38 1.388(9) . ? C37 H37 0.9500 . ? C38 C39 1.383(9) . ? C38 C41 1.515(9) . ? C39 C40 1.389(8) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.389(8) . ? C42 C47 1.393(8) . ? C43 C44 1.392(8) . ? C43 H43 0.9500 . ? C44 C45 1.380(9) . ? C44 H44 0.9500 . ? C45 C46 1.363(9) . ? C45 C48 1.533(9) . ? C46 C47 1.398(9) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C52 C52 1.06(3) 2_756 ? C52 H52 0.9500 . ? C52 Cl2 1.692(12) . ? C52 Cl2 1.760(16) 2_756 ? C52 Cl1 1.768(16) . ? Cl1 C52 1.768(16) 2_756 ? Cl2 C52 1.760(16) 2_756 ? 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 C50 Re1 C49 89.8(3) . . ? C50 Re1 C51 89.2(3) . . ? C49 Re1 C51 86.3(3) . . ? C50 Re1 N1 173.0(2) . . ? C49 Re1 N1 96.6(2) . . ? C51 Re1 N1 93.9(2) . . ? C50 Re1 N2 96.0(2) . . ? C49 Re1 N2 89.2(2) . . ? C51 Re1 N2 173.2(2) . . ? N1 Re1 N2 81.43(17) . . ? C50 Re1 Se1 100.75(18) . . ? C49 Re1 Se1 169.35(18) . . ? C51 Re1 Se1 95.47(19) . . ? N1 Re1 Se1 72.79(12) . . ? N2 Re1 Se1 87.97(13) . . ? C50 Re1 Se2 74.1(3) . . ? C49 Re1 Se2 142.4(3) . . ? C51 Re1 Se2 126.2(3) . . ? N1 Re1 Se2 99.0(3) . . ? N2 Re1 Se2 59.9(2) . . ? Se1 Re1 Se2 41.9(2) . . ? N3' Se1 C19 54(4) . . ? C16 Se1 C19 86.3(2) . . ? N3' Se1 Se2 125(4) . . ? C16 Se1 Se2 91.3(4) . . ? C19 Se1 Se2 169.9(3) . . ? N3' Se1 Re1 125(4) . . ? C16 Se1 Re1 117.99(17) . . ? C19 Se1 Re1 96.55(17) . . ? Se2 Se1 Re1 75.9(3) . . ? N3 Se2 Se1 124.9(10) . . ? C11 Se2 Se1 160.8(6) . . ? C11 Se2 C14 66.8(5) . . ? Se1 Se2 C14 101.7(5) . . ? N3 Se2 Re1 117.0(9) . . ? C11 Se2 Re1 108.7(4) . . ? Se1 Se2 Re1 62.1(3) . . ? C14 Se2 Re1 118.6(4) . . ? C24 O1 C27 117.4(6) . . ? C31 O2 C34 117.2(6) . . ? C1 N1 C4 107.3(5) . . ? C1 N1 Re1 127.7(4) . . ? C4 N1 Re1 121.7(4) . . ? C6 N2 C9 105.2(5) . . ? C6 N2 Re1 116.8(4) . . ? C9 N2 Re1 127.0(4) . . ? Se2 N3 C14 139.0(9) . . ? Se2 N3 C11 114.3(10) . . ? C14 N3 C11 106.3(6) . . ? Se1 N3' C16 120(7) . . ? Se1 N3' C19 94(5) . . ? C16 N3' C19 141(6) . . ? N1 C1 C20 124.7(5) . . ? N1 C1 C2 109.5(5) . . ? C20 C1 C2 125.4(5) . . ? C3 C2 C1 107.1(5) . . ? C3 C2 H2 126.4 . . ? C1 C2 H2 126.4 . . ? C2 C3 C4 107.2(5) . . ? C2 C3 H3 126.4 . . ? C4 C3 H3 126.4 . . ? N1 C4 C5 124.3(5) . . ? N1 C4 C3 108.6(5) . . ? C5 C4 C3 126.9(5) . . ? C4 C5 C6 124.8(5) . . ? C4 C5 C21 117.0(5) . . ? C6 C5 C21 118.1(5) . . ? N2 C6 C5 125.8(5) . . ? N2 C6 C7 110.7(5) . . ? C5 C6 C7 123.5(5) . . ? C8 C7 C6 106.6(5) . . ? C8 C7 H7 126.7 . . ? C6 C7 H7 126.7 . . ? C7 C8 C9 108.5(5) . . ? C7 C8 H8 125.8 . . ? C9 C8 H8 125.8 . . ? N2 C9 C10 129.5(5) . . ? N2 C9 C8 109.0(5) . . ? C10 C9 C8 121.5(5) . . ? C11 C10 C9 130.0(6) . . ? C11 C10 C28 116.0(5) . . ? C9 C10 C28 114.0(5) . . ? N3 C11 C10 125.6(6) . . ? N3 C11 C12 108.9(5) . . ? C10 C11 C12 125.3(5) . . ? C10 C11 Se2 102.2(5) . . ? C12 C11 Se2 132.5(6) . . ? C13 C12 C11 107.3(5) . . ? C13 C12 H12 126.3 . . ? C11 C12 H12 126.3 . . ? C12 C13 C14 106.1(5) . . ? C12 C13 H13 127.0 . . ? C14 C13 H13 127.0 . . ? N3 C14 C15 120.5(5) . . ? N3 C14 C13 111.1(5) . . ? C15 C14 C13 128.3(5) . . ? C15 C14 Se2 105.5(5) . . ? C13 C14 Se2 126.3(5) . . ? C16 C15 C14 119.0(5) . . ? C16 C15 C35 119.2(5) . . ? C14 C15 C35 121.7(5) . . ? N3' C16 C15 148(4) . . ? N3' C16 C17 83(4) . . ? C15 C16 C17 128.2(5) . . ? C15 C16 Se1 121.8(4) . . ? C17 C16 Se1 109.9(4) . . ? C18 C17 C16 116.7(5) . . ? C18 C17 H17 121.7 . . ? C16 C17 H17 121.7 . . ? C17 C18 C19 116.6(5) . . ? C17 C18 H18 121.7 . . ? C19 C18 H18 121.7 . . ? C20 C19 C18 127.6(5) . . ? C20 C19 N3' 153(3) . . ? C18 C19 N3' 79(3) . . ? C20 C19 Se1 122.3(4) . . ? C18 C19 Se1 110.1(4) . . ? C19 C20 C1 122.1(5) . . ? C19 C20 C42 119.1(5) . . ? C1 C20 C42 118.8(5) . . ? C26 C21 C22 117.8(5) . . ? C26 C21 C5 122.2(5) . . ? C22 C21 C5 120.1(5) . . ? C23 C22 C21 121.1(6) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 120.6(6) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? O1 C24 C23 116.1(6) . . ? O1 C24 C25 124.3(6) . . ? C23 C24 C25 119.6(6) . . ? C24 C25 C26 119.6(6) . . ? C24 C25 H25 120.2 . . ? C26 C25 H25 120.2 . . ? C21 C26 C25 121.3(5) . . ? C21 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? O1 C27 H27A 109.5 . . ? O1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 118.7(6) . . ? C33 C28 C10 123.2(5) . . ? C29 C28 C10 118.1(5) . . ? C30 C29 C28 121.4(6) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? C31 C30 C29 119.7(6) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C30 C31 O2 115.7(6) . . ? C30 C31 C32 120.9(6) . . ? O2 C31 C32 123.4(7) . . ? C31 C32 C33 118.4(6) . . ? C31 C32 H32 120.8 . . ? C33 C32 H32 120.8 . . ? C28 C33 C32 120.9(6) . . ? C28 C33 H33 119.5 . . ? C32 C33 H33 119.5 . . ? O2 C34 H34A 109.5 . . ? O2 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O2 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 117.2(5) . . ? C36 C35 C15 122.3(6) . . ? C40 C35 C15 120.4(5) . . ? C37 C36 C35 121.0(6) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C38 121.4(6) . . ? C36 C37 H37 119.3 . . ? C38 C37 H37 119.3 . . ? C39 C38 C37 118.0(6) . . ? C39 C38 C41 120.7(6) . . ? C37 C38 C41 121.3(6) . . ? C38 C39 C40 121.0(6) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? C39 C40 C35 121.3(6) . . ? C39 C40 H40 119.4 . . ? C35 C40 H40 119.4 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 C47 118.2(5) . . ? C43 C42 C20 121.2(5) . . ? C47 C42 C20 120.5(5) . . ? C42 C43 C44 121.1(6) . . ? C42 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C45 C44 C43 120.6(6) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C46 C45 C44 118.3(6) . . ? C46 C45 C48 121.1(6) . . ? C44 C45 C48 120.6(6) . . ? C45 C46 C47 122.3(6) . . ? C45 C46 H46 118.8 . . ? C47 C46 H46 118.8 . . ? C42 C47 C46 119.4(6) . . ? C42 C47 H47 120.3 . . ? C46 C47 H47 120.3 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O3 C49 Re1 176.7(6) . . ? O4 C50 Re1 177.0(5) . . ? O5 C51 Re1 175.7(6) . . ? C52 C52 Cl2 75.6(12) 2_756 . ? C52 C52 Cl2 68.6(13) 2_756 2_756 ? Cl2 C52 Cl2 114.1(8) . 2_756 ? C52 C52 Cl1 72.5(5) 2_756 . ? Cl2 C52 Cl1 111.2(8) . . ? Cl2 C52 Cl1 108.1(7) 2_756 . ? 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 C50 Re1 Se1 N3' 71(5) . . . . ? C49 Re1 Se1 N3' -118(5) . . . . ? C51 Re1 Se1 N3' -19(5) . . . . ? N1 Re1 Se1 N3' -111(5) . . . . ? N2 Re1 Se1 N3' 167(5) . . . . ? Se2 Re1 Se1 N3' 123(5) . . . . ? C50 Re1 Se1 C16 32.8(3) . . . . ? C49 Re1 Se1 C16 -156.6(10) . . . . ? C51 Re1 Se1 C16 -57.4(3) . . . . ? N1 Re1 Se1 C16 -149.9(2) . . . . ? N2 Re1 Se1 C16 128.5(2) . . . . ? Se2 Re1 Se1 C16 83.9(4) . . . . ? C50 Re1 Se1 C19 122.0(3) . . . . ? C49 Re1 Se1 C19 -67.3(10) . . . . ? C51 Re1 Se1 C19 31.8(3) . . . . ? N1 Re1 Se1 C19 -60.7(2) . . . . ? N2 Re1 Se1 C19 -142.3(2) . . . . ? Se2 Re1 Se1 C19 173.1(4) . . . . ? C50 Re1 Se1 Se2 -51.1(4) . . . . ? C49 Re1 Se1 Se2 119.5(11) . . . . ? C51 Re1 Se1 Se2 -141.3(4) . . . . ? N1 Re1 Se1 Se2 126.2(4) . . . . ? N2 Re1 Se1 Se2 44.6(4) . . . . ? N3' Se1 Se2 N3 -18(5) . . . . ? C16 Se1 Se2 N3 -13.7(11) . . . . ? C19 Se1 Se2 N3 62(3) . . . . ? Re1 Se1 Se2 N3 104.9(11) . . . . ? N3' Se1 Se2 C11 -58(5) . . . . ? C16 Se1 Se2 C11 -53(2) . . . . ? C19 Se1 Se2 C11 22(4) . . . . ? Re1 Se1 Se2 C11 65.2(19) . . . . ? N3' Se1 Se2 C14 -7(5) . . . . ? C16 Se1 Se2 C14 -2.2(4) . . . . ? C19 Se1 Se2 C14 74(2) . . . . ? Re1 Se1 Se2 C14 116.3(4) . . . . ? N3' Se1 Se2 Re1 -123(5) . . . . ? C16 Se1 Se2 Re1 -118.57(19) . . . . ? C19 Se1 Se2 Re1 -43(2) . . . . ? C50 Re1 Se2 N3 10.1(10) . . . . ? C49 Re1 Se2 N3 78.1(11) . . . . ? C51 Re1 Se2 N3 -66.8(11) . . . . ? N1 Re1 Se2 N3 -168.5(10) . . . . ? N2 Re1 Se2 N3 117.0(11) . . . . ? Se1 Re1 Se2 N3 -117.2(11) . . . . ? C50 Re1 Se2 C11 -34.3(5) . . . . ? C49 Re1 Se2 C11 33.6(8) . . . . ? C51 Re1 Se2 C11 -111.3(5) . . . . ? N1 Re1 Se2 C11 147.1(5) . . . . ? N2 Re1 Se2 C11 72.5(4) . . . . ? Se1 Re1 Se2 C11 -161.7(7) . . . . ? C50 Re1 Se2 Se1 127.3(3) . . . . ? C49 Re1 Se2 Se1 -164.7(3) . . . . ? C51 Re1 Se2 Se1 50.4(5) . . . . ? N1 Re1 Se2 Se1 -51.3(3) . . . . ? N2 Re1 Se2 Se1 -125.8(4) . . . . ? C50 Re1 Se2 C14 38.9(5) . . . . ? C49 Re1 Se2 C14 106.8(6) . . . . ? C51 Re1 Se2 C14 -38.1(7) . . . . ? N1 Re1 Se2 C14 -139.8(5) . . . . ? N2 Re1 Se2 C14 145.7(7) . . . . ? Se1 Re1 Se2 C14 -88.5(5) . . . . ? C49 Re1 N1 C1 -114.2(5) . . . . ? C51 Re1 N1 C1 -27.5(5) . . . . ? N2 Re1 N1 C1 157.6(5) . . . . ? Se1 Re1 N1 C1 67.0(4) . . . . ? Se2 Re1 N1 C1 100.1(5) . . . . ? C49 Re1 N1 C4 42.6(5) . . . . ? C51 Re1 N1 C4 129.4(4) . . . . ? N2 Re1 N1 C4 -45.6(4) . . . . ? Se1 Re1 N1 C4 -136.1(4) . . . . ? Se2 Re1 N1 C4 -103.0(5) . . . . ? C50 Re1 N2 C6 -138.3(4) . . . . ? C49 Re1 N2 C6 -48.6(4) . . . . ? N1 Re1 N2 C6 48.2(4) . . . . ? Se1 Re1 N2 C6 121.1(4) . . . . ? Se2 Re1 N2 C6 153.9(5) . . . . ? C50 Re1 N2 C9 0.1(5) . . . . ? C49 Re1 N2 C9 89.8(5) . . . . ? N1 Re1 N2 C9 -173.4(5) . . . . ? Se1 Re1 N2 C9 -100.5(5) . . . . ? Se2 Re1 N2 C9 -67.7(5) . . . . ? C11 Se2 N3 C14 -171.5(16) . . . . ? Se1 Se2 N3 C14 26.9(19) . . . . ? Re1 Se2 N3 C14 100.4(12) . . . . ? Se1 Se2 N3 C11 -161.6(6) . . . . ? C14 Se2 N3 C11 171.5(16) . . . . ? Re1 Se2 N3 C11 -88.1(9) . . . . ? C19 Se1 N3' C16 -160(9) . . . . ? Se2 Se1 N3' C16 8(9) . . . . ? Re1 Se1 N3' C16 -89(7) . . . . ? C16 Se1 N3' C19 160(9) . . . . ? Se2 Se1 N3' C19 167.7(8) . . . . ? Re1 Se1 N3' C19 71(5) . . . . ? C4 N1 C1 C20 169.6(5) . . . . ? Re1 N1 C1 C20 -30.9(8) . . . . ? C4 N1 C1 C2 -4.0(6) . . . . ? Re1 N1 C1 C2 155.5(4) . . . . ? N1 C1 C2 C3 3.1(6) . . . . ? C20 C1 C2 C3 -170.5(5) . . . . ? C1 C2 C3 C4 -1.0(6) . . . . ? C1 N1 C4 C5 -172.0(5) . . . . ? Re1 N1 C4 C5 27.0(7) . . . . ? C1 N1 C4 C3 3.3(6) . . . . ? Re1 N1 C4 C3 -157.6(4) . . . . ? C2 C3 C4 N1 -1.4(6) . . . . ? C2 C3 C4 C5 173.8(5) . . . . ? N1 C4 C5 C6 8.3(9) . . . . ? C3 C4 C5 C6 -166.2(5) . . . . ? N1 C4 C5 C21 -175.3(5) . . . . ? C3 C4 C5 C21 10.2(8) . . . . ? C9 N2 C6 C5 177.3(5) . . . . ? Re1 N2 C6 C5 -36.0(7) . . . . ? C9 N2 C6 C7 -2.4(6) . . . . ? Re1 N2 C6 C7 144.2(4) . . . . ? C4 C5 C6 N2 -2.1(9) . . . . ? C21 C5 C6 N2 -178.5(5) . . . . ? C4 C5 C6 C7 177.6(5) . . . . ? C21 C5 C6 C7 1.2(8) . . . . ? N2 C6 C7 C8 1.3(7) . . . . ? C5 C6 C7 C8 -178.5(5) . . . . ? C6 C7 C8 C9 0.4(7) . . . . ? C6 N2 C9 C10 -175.1(6) . . . . ? Re1 N2 C9 C10 42.8(8) . . . . ? C6 N2 C9 C8 2.6(6) . . . . ? Re1 N2 C9 C8 -139.5(4) . . . . ? C7 C8 C9 N2 -2.0(7) . . . . ? C7 C8 C9 C10 176.0(5) . . . . ? N2 C9 C10 C11 15.7(10) . . . . ? C8 C9 C10 C11 -161.8(6) . . . . ? N2 C9 C10 C28 -161.7(6) . . . . ? C8 C9 C10 C28 20.8(8) . . . . ? Se2 N3 C11 C10 16.0(12) . . . . ? C14 N3 C11 C10 -169.8(6) . . . . ? Se2 N3 C11 C12 -169.0(9) . . . . ? C14 N3 C11 C12 5.2(6) . . . . ? C14 N3 C11 Se2 174.2(11) . . . . ? C9 C10 C11 N3 -1.2(10) . . . . ? C28 C10 C11 N3 176.2(5) . . . . ? C9 C10 C11 C12 -175.4(6) . . . . ? C28 C10 C11 C12 2.0(9) . . . . ? C9 C10 C11 Se2 5.5(8) . . . . ? C28 C10 C11 Se2 -177.2(5) . . . . ? Se1 Se2 C11 N3 52.1(18) . . . . ? C14 Se2 C11 N3 -4.0(8) . . . . ? Re1 Se2 C11 N3 110.0(10) . . . . ? N3 Se2 C11 C10 -166.7(10) . . . . ? Se1 Se2 C11 C10 -115(2) . . . . ? C14 Se2 C11 C10 -170.7(5) . . . . ? Re1 Se2 C11 C10 -56.8(6) . . . . ? N3 Se2 C11 C12 14.2(12) . . . . ? Se1 Se2 C11 C12 66(2) . . . . ? C14 Se2 C11 C12 10.2(7) . . . . ? Re1 Se2 C11 C12 124.2(6) . . . . ? N3 C11 C12 C13 -3.5(7) . . . . ? C10 C11 C12 C13 171.5(6) . . . . ? Se2 C11 C12 C13 -9.6(9) . . . . ? C11 C12 C13 C14 0.5(7) . . . . ? Se2 N3 C14 C15 -17.7(16) . . . . ? C11 N3 C14 C15 170.4(5) . . . . ? Se2 N3 C14 C13 166.9(13) . . . . ? C11 N3 C14 C13 -5.0(6) . . . . ? C11 N3 C14 Se2 -171.9(16) . . . . ? C12 C13 C14 N3 2.9(7) . . . . ? C12 C13 C14 C15 -172.1(6) . . . . ? C12 C13 C14 Se2 7.2(8) . . . . ? C11 Se2 C14 N3 6.1(12) . . . . ? Se1 Se2 C14 N3 -157.7(16) . . . . ? Re1 Se2 C14 N3 -93.2(14) . . . . ? N3 Se2 C14 C15 164.3(14) . . . . ? C11 Se2 C14 C15 170.4(5) . . . . ? Se1 Se2 C14 C15 6.5(6) . . . . ? Re1 Se2 C14 C15 71.0(6) . . . . ? N3 Se2 C14 C13 -15.2(15) . . . . ? C11 Se2 C14 C13 -9.1(6) . . . . ? Se1 Se2 C14 C13 -172.9(5) . . . . ? Re1 Se2 C14 C13 -108.4(6) . . . . ? N3 C14 C15 C16 -4.3(8) . . . . ? C13 C14 C15 C16 170.2(6) . . . . ? Se2 C14 C15 C16 -9.2(7) . . . . ? N3 C14 C15 C35 -179.6(5) . . . . ? C13 C14 C15 C35 -5.1(9) . . . . ? Se2 C14 C15 C35 175.5(5) . . . . ? Se1 N3' C16 C15 -15(12) . . . . ? C19 N3' C16 C15 -162(4) . . . . ? Se1 N3' C16 C17 170(7) . . . . ? C19 N3' C16 C17 23(8) . . . . ? C19 N3' C16 Se1 -147(14) . . . . ? C14 C15 C16 N3' 16(7) . . . . ? C35 C15 C16 N3' -168(7) . . . . ? C14 C15 C16 C17 -170.1(6) . . . . ? C35 C15 C16 C17 5.3(9) . . . . ? C14 C15 C16 Se1 8.6(8) . . . . ? C35 C15 C16 Se1 -175.9(4) . . . . ? C19 Se1 C16 N3' 16(8) . . . . ? Se2 Se1 C16 N3' -174(8) . . . . ? Re1 Se1 C16 N3' 112(8) . . . . ? N3' Se1 C16 C15 171(8) . . . . ? C19 Se1 C16 C15 -172.8(5) . . . . ? Se2 Se1 C16 C15 -2.6(6) . . . . ? Re1 Se1 C16 C15 -77.3(5) . . . . ? N3' Se1 C16 C17 -10(7) . . . . ? C19 Se1 C16 C17 6.2(4) . . . . ? Se2 Se1 C16 C17 176.4(5) . . . . ? Re1 Se1 C16 C17 101.6(4) . . . . ? N3' C16 C17 C18 -10(3) . . . . ? C15 C16 C17 C18 173.3(6) . . . . ? Se1 C16 C17 C18 -5.5(7) . . . . ? C16 C17 C18 C19 0.9(8) . . . . ? C17 C18 C19 C20 -172.5(6) . . . . ? C17 C18 C19 N3' 7(3) . . . . ? C17 C18 C19 Se1 4.2(7) . . . . ? Se1 N3' C19 C20 4(10) . . . . ? C16 N3' C19 C20 156(5) . . . . ? Se1 N3' C19 C18 -175(5) . . . . ? C16 N3' C19 C18 -23(8) . . . . ? C16 N3' C19 Se1 152(13) . . . . ? N3' Se1 C19 C20 -178(5) . . . . ? C16 Se1 C19 C20 171.2(5) . . . . ? Se2 Se1 C19 C20 95(2) . . . . ? Re1 Se1 C19 C20 53.4(5) . . . . ? N3' Se1 C19 C18 5(5) . . . . ? C16 Se1 C19 C18 -5.8(4) . . . . ? Se2 Se1 C19 C18 -82(2) . . . . ? Re1 Se1 C19 C18 -123.5(4) . . . . ? C16 Se1 C19 N3' -11(5) . . . . ? Se2 Se1 C19 N3' -87(6) . . . . ? Re1 Se1 C19 N3' -129(5) . . . . ? C18 C19 C20 C1 171.7(6) . . . . ? N3' C19 C20 C1 -7(6) . . . . ? Se1 C19 C20 C1 -4.7(8) . . . . ? C18 C19 C20 C42 -7.4(9) . . . . ? N3' C19 C20 C42 174(6) . . . . ? Se1 C19 C20 C42 176.2(4) . . . . ? N1 C1 C20 C19 -19.1(9) . . . . ? C2 C1 C20 C19 153.5(6) . . . . ? N1 C1 C20 C42 159.9(5) . . . . ? C2 C1 C20 C42 -27.5(8) . . . . ? C4 C5 C21 C26 -124.2(6) . . . . ? C6 C5 C21 C26 52.5(8) . . . . ? C4 C5 C21 C22 55.4(7) . . . . ? C6 C5 C21 C22 -127.9(6) . . . . ? C26 C21 C22 C23 -0.7(8) . . . . ? C5 C21 C22 C23 179.7(5) . . . . ? C21 C22 C23 C24 -1.1(9) . . . . ? C27 O1 C24 C23 174.0(10) . . . . ? C27 O1 C24 C25 -6.4(13) . . . . ? C22 C23 C24 O1 -178.4(6) . . . . ? C22 C23 C24 C25 1.9(10) . . . . ? O1 C24 C25 C26 179.4(7) . . . . ? C23 C24 C25 C26 -1.0(10) . . . . ? C22 C21 C26 C25 1.7(9) . . . . ? C5 C21 C26 C25 -178.7(6) . . . . ? C24 C25 C26 C21 -0.9(10) . . . . ? C11 C10 C28 C33 87.6(7) . . . . ? C9 C10 C28 C33 -94.6(7) . . . . ? C11 C10 C28 C29 -95.3(7) . . . . ? C9 C10 C28 C29 82.5(7) . . . . ? C33 C28 C29 C30 -0.7(10) . . . . ? C10 C28 C29 C30 -177.9(6) . . . . ? C28 C29 C30 C31 0.7(10) . . . . ? C29 C30 C31 O2 -180.0(6) . . . . ? C29 C30 C31 C32 0.5(10) . . . . ? C34 O2 C31 C30 -175.0(6) . . . . ? C34 O2 C31 C32 4.5(9) . . . . ? C30 C31 C32 C33 -1.5(10) . . . . ? O2 C31 C32 C33 178.9(6) . . . . ? C29 C28 C33 C32 -0.4(9) . . . . ? C10 C28 C33 C32 176.7(6) . . . . ? C31 C32 C33 C28 1.5(10) . . . . ? C16 C15 C35 C36 -124.1(6) . . . . ? C14 C15 C35 C36 51.2(8) . . . . ? C16 C15 C35 C40 55.4(8) . . . . ? C14 C15 C35 C40 -129.3(6) . . . . ? C40 C35 C36 C37 0.4(9) . . . . ? C15 C35 C36 C37 179.9(6) . . . . ? C35 C36 C37 C38 0.4(10) . . . . ? C36 C37 C38 C39 -0.4(9) . . . . ? C36 C37 C38 C41 179.0(6) . . . . ? C37 C38 C39 C40 -0.4(9) . . . . ? C41 C38 C39 C40 -179.8(6) . . . . ? C38 C39 C40 C35 1.2(9) . . . . ? C36 C35 C40 C39 -1.2(8) . . . . ? C15 C35 C40 C39 179.3(5) . . . . ? C19 C20 C42 C43 -55.6(8) . . . . ? C1 C20 C42 C43 125.4(6) . . . . ? C19 C20 C42 C47 121.2(6) . . . . ? C1 C20 C42 C47 -57.9(8) . . . . ? C47 C42 C43 C44 -1.4(9) . . . . ? C20 C42 C43 C44 175.4(6) . . . . ? C42 C43 C44 C45 -0.1(10) . . . . ? C43 C44 C45 C46 1.4(10) . . . . ? C43 C44 C45 C48 -177.6(7) . . . . ? C44 C45 C46 C47 -1.2(10) . . . . ? C48 C45 C46 C47 177.8(7) . . . . ? C43 C42 C47 C46 1.6(9) . . . . ? C20 C42 C47 C46 -175.2(6) . . . . ? C45 C46 C47 C42 -0.3(10) . . . . ? Cl2 C52 Cl1 C52 -66.3(12) . . . 2_756 ? Cl2 C52 Cl1 C52 59.6(13) 2_756 . . 2_756 ? Cl2 C52 Cl2 C52 -58.2(10) 2_756 . . 2_756 ? Cl1 C52 Cl2 C52 64.4(7) . . . 2_756 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 6.508 _refine_diff_density_min -2.083 _refine_diff_density_rms 0.140 _database_code_depnum_ccdc_archive 'CCDC 923294'