data_pjf35x _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27.50 H24 Cl3 F6 N4 O P Ru S2' _chemical_formula_weight 843.02 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' 'F' 'F' 0.0171 0.0103 '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' 'S' 'S' 0.1246 0.1234 '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' 'Ru' 'Ru' -1.2594 0.8363 '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 29.153(9) _cell_length_b 11.715(4) _cell_length_c 18.849(6) _cell_angle_alpha 90.00 _cell_angle_beta 99.685(5) _cell_angle_gamma 90.00 _cell_volume 6345(3) _cell_formula_units_Z 8 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Cube _exptl_crystal_colour purple _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3368 _exptl_absorpt_coefficient_mu 0.996 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7219 _exptl_absorpt_correction_T_max 0.8257 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number '50 frames' _diffrn_standards_interval_count 'initial 50 frames recollected' _diffrn_standards_interval_time ? _diffrn_standards_decay_% '< 1.0' _diffrn_reflns_number 28816 _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 26.37 _reflns_number_total 6482 _reflns_number_gt 5512 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART/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' _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^)+(0.1139P)^2^+190.2845P] 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 6482 _refine_ls_number_parameters 412 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1069 _refine_ls_R_factor_gt 0.0952 _refine_ls_wR_factor_ref 0.2612 _refine_ls_wR_factor_gt 0.2518 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_restrained_S_all 1.123 _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 Ru1 Ru 0.13379(2) 0.00906(5) 0.47813(3) 0.0209(2) Uani 1 1 d . . . S1 S 0.09469(7) -0.14660(19) 0.42063(13) 0.0310(5) Uani 1 1 d . . . S2 S 0.17198(9) -0.1762(2) 0.21527(13) 0.0397(6) Uani 1 1 d . . . O1 O 0.1667(2) 0.0094(5) 0.3867(3) 0.0259(12) Uani 1 1 d . . . N1 N 0.1888(2) -0.0858(7) 0.5323(4) 0.0280(15) Uani 1 1 d . . . N2 N 0.1769(2) 0.1379(6) 0.5255(4) 0.0255(14) Uani 1 1 d . . . N3 N 0.0948(2) 0.0151(6) 0.5583(4) 0.0246(14) Uani 1 1 d . . . N4 N 0.0808(2) 0.1156(6) 0.4332(4) 0.0245(14) Uani 1 1 d . . . C1 C 0.1570(3) -0.0719(7) 0.3400(4) 0.0249(16) Uani 1 1 d . . . C2 C 0.1215(3) -0.1554(7) 0.3469(5) 0.0309(18) Uani 1 1 d . . . C3 C 0.1103(4) -0.2452(8) 0.2962(5) 0.038(2) Uani 1 1 d . . . H3A H 0.0868 -0.2974 0.3041 0.046 Uiso 1 1 calc R . . C4 C 0.1305(4) -0.2620(9) 0.2384(5) 0.040(2) Uani 1 1 d . . . H4A H 0.1208 -0.3259 0.2085 0.048 Uiso 1 1 calc R . . C5 C 0.1798(3) -0.0751(8) 0.2802(5) 0.0307(18) Uani 1 1 d . . . C6 C 0.2154(4) 0.0151(9) 0.2702(6) 0.046(3) Uani 1 1 d . . . H6A H 0.2012 0.0909 0.2703 0.068 Uiso 1 1 calc R . . H6B H 0.2261 0.0026 0.2242 0.068 Uiso 1 1 calc R . . H6C H 0.2419 0.0101 0.3096 0.068 Uiso 1 1 calc R . . C7 C 0.1913(3) -0.1991(9) 0.5387(5) 0.038(2) Uani 1 1 d . . . H7A H 0.1659 -0.2439 0.5159 0.046 Uiso 1 1 calc R . . C8 C 0.2305(4) -0.2546(11) 0.5783(7) 0.055(3) Uani 1 1 d . . . H8A H 0.2307 -0.3352 0.5839 0.066 Uiso 1 1 calc R . . C9 C 0.2675(4) -0.1920(14) 0.6081(6) 0.063(4) Uani 1 1 d . . . H9A H 0.2946 -0.2281 0.6334 0.075 Uiso 1 1 calc R . . C10 C 0.2656(3) -0.0741(11) 0.6013(6) 0.048(3) Uani 1 1 d . . . H10A H 0.2914 -0.0288 0.6222 0.058 Uiso 1 1 calc R . . C11 C 0.2260(3) -0.0226(10) 0.5639(5) 0.037(2) Uani 1 1 d . . . C12 C 0.2197(3) 0.1019(9) 0.5596(5) 0.033(2) Uani 1 1 d . . . C13 C 0.2535(3) 0.1789(11) 0.5908(5) 0.045(3) Uani 1 1 d . . . H13A H 0.2831 0.1526 0.6139 0.054 Uiso 1 1 calc R . . C14 C 0.2434(4) 0.2937(12) 0.5877(6) 0.054(3) Uani 1 1 d . . . H14A H 0.2662 0.3481 0.6071 0.065 Uiso 1 1 calc R . . C15 C 0.2000(4) 0.3283(10) 0.5561(6) 0.046(3) Uani 1 1 d . . . H15A H 0.1920 0.4070 0.5555 0.056 Uiso 1 1 calc R . . C16 C 0.1675(3) 0.2484(8) 0.5248(5) 0.0336(19) Uani 1 1 d . . . H16A H 0.1377 0.2739 0.5023 0.040 Uiso 1 1 calc R . . C17 C 0.1050(3) -0.0413(8) 0.6225(5) 0.0325(19) Uani 1 1 d . . . H17A H 0.1320 -0.0881 0.6315 0.039 Uiso 1 1 calc R . . C18 C 0.0772(4) -0.0322(10) 0.6746(6) 0.044(2) Uani 1 1 d . . . H18A H 0.0844 -0.0738 0.7183 0.053 Uiso 1 1 calc R . . C19 C 0.0388(4) 0.0385(12) 0.6622(6) 0.054(3) Uani 1 1 d . . . H19A H 0.0198 0.0485 0.6980 0.065 Uiso 1 1 calc R . . C20 C 0.0282(3) 0.0950(10) 0.5965(6) 0.046(3) Uani 1 1 d . . . H20A H 0.0018 0.1437 0.5875 0.055 Uiso 1 1 calc R . . C21 C 0.0558(3) 0.0807(7) 0.5444(5) 0.0286(18) Uani 1 1 d . . . C22 C 0.0472(3) 0.1361(8) 0.4740(5) 0.0308(19) Uani 1 1 d . . . C23 C 0.0087(3) 0.2025(10) 0.4479(6) 0.045(3) Uani 1 1 d . . . H23A H -0.0152 0.2139 0.4758 0.054 Uiso 1 1 calc R . . C24 C 0.0055(3) 0.2513(11) 0.3815(7) 0.056(3) Uani 1 1 d . . . H24A H -0.0208 0.2967 0.3630 0.067 Uiso 1 1 calc R . . C25 C 0.0405(4) 0.2348(10) 0.3409(6) 0.047(3) Uani 1 1 d . . . H25A H 0.0388 0.2688 0.2948 0.057 Uiso 1 1 calc R . . C26 C 0.0774(3) 0.1680(8) 0.3697(5) 0.036(2) Uani 1 1 d . . . H26A H 0.1020 0.1584 0.3430 0.043 Uiso 1 1 calc R . . P1 P -0.14199(9) 0.3749(2) 0.28555(15) 0.0424(6) Uani 1 1 d . . . F1 F -0.1274(6) 0.2670(14) 0.2493(9) 0.172(7) Uani 1 1 d . . . F2 F -0.1559(4) 0.4787(9) 0.3311(8) 0.126(5) Uani 1 1 d . . . F3 F -0.0923(3) 0.4231(13) 0.2915(6) 0.121(5) Uani 1 1 d . . . F4 F -0.1926(3) 0.3215(9) 0.2775(6) 0.098(3) Uani 1 1 d . . . F5 F -0.1257(5) 0.3152(10) 0.3625(5) 0.120(4) Uani 1 1 d . . . F6 F -0.1550(4) 0.4316(16) 0.2134(7) 0.180(8) Uani 1 1 d . . . C27 C -0.0794(5) 0.4497(11) 0.5096(8) 0.067(4) Uani 1 1 d . . . H27A H -0.0993 0.3980 0.4759 0.081 Uiso 1 1 calc R . . H27B H -0.0519 0.4058 0.5325 0.081 Uiso 1 1 calc R . . Cl1 Cl -0.11034(16) 0.4940(3) 0.5756(3) 0.0842(13) Uani 1 1 d . . . Cl2 Cl -0.06123(16) 0.5627(4) 0.4612(3) 0.0919(13) Uani 1 1 d . . . C28 C 0.0000 0.4547(18) 0.7500 0.21(3) Uani 1 2 d S . . H28A H -0.0278 0.5040 0.7374 0.253 Uiso 0.50 1 calc PR . . H28B H 0.0278 0.5040 0.7626 0.253 Uiso 0.50 1 calc PR . . Cl3 Cl 0.00615(16) 0.3642(8) 0.6774(3) 0.133(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0156(3) 0.0208(3) 0.0274(4) 0.0011(2) 0.0074(2) 0.0024(2) S1 0.0211(10) 0.0295(10) 0.0453(13) -0.0075(9) 0.0142(9) -0.0039(8) S2 0.0510(15) 0.0378(12) 0.0325(12) -0.0052(9) 0.0136(10) 0.0074(11) O1 0.025(3) 0.023(3) 0.033(3) 0.003(2) 0.012(2) 0.001(2) N1 0.018(3) 0.042(4) 0.025(3) 0.008(3) 0.008(3) 0.006(3) N2 0.015(3) 0.036(4) 0.028(3) 0.002(3) 0.008(3) -0.004(3) N3 0.019(3) 0.027(3) 0.029(4) -0.002(3) 0.008(3) -0.003(3) N4 0.008(3) 0.031(3) 0.034(4) -0.005(3) 0.003(3) 0.002(3) C1 0.018(4) 0.024(4) 0.032(4) 0.001(3) 0.005(3) 0.006(3) C2 0.025(4) 0.027(4) 0.041(5) -0.001(4) 0.004(4) 0.009(3) C3 0.041(5) 0.028(4) 0.044(5) -0.005(4) 0.004(4) -0.002(4) C4 0.050(6) 0.036(5) 0.034(5) -0.010(4) 0.005(4) 0.011(4) C5 0.029(4) 0.035(5) 0.029(4) 0.000(3) 0.009(3) 0.005(4) C6 0.063(7) 0.044(6) 0.038(5) -0.004(4) 0.034(5) -0.009(5) C7 0.031(5) 0.042(5) 0.046(5) 0.012(4) 0.020(4) 0.020(4) C8 0.057(7) 0.056(7) 0.059(7) 0.023(6) 0.032(6) 0.030(6) C9 0.041(6) 0.112(12) 0.035(6) 0.015(6) 0.007(5) 0.042(7) C10 0.026(5) 0.080(8) 0.038(5) -0.001(5) 0.002(4) 0.024(5) C11 0.020(4) 0.066(7) 0.026(4) 0.002(4) 0.007(3) 0.004(4) C12 0.024(4) 0.054(6) 0.022(4) -0.003(4) 0.011(3) -0.002(4) C13 0.024(5) 0.076(8) 0.035(5) 0.000(5) 0.004(4) -0.020(5) C14 0.046(6) 0.076(8) 0.044(6) -0.016(6) 0.016(5) -0.033(6) C15 0.051(6) 0.043(6) 0.048(6) -0.007(5) 0.018(5) -0.021(5) C16 0.036(5) 0.030(4) 0.036(5) -0.001(4) 0.012(4) -0.005(4) C17 0.028(4) 0.037(5) 0.035(5) 0.005(4) 0.011(4) -0.007(4) C18 0.043(6) 0.052(6) 0.044(6) -0.003(5) 0.022(5) -0.013(5) C19 0.037(6) 0.080(8) 0.051(6) -0.006(6) 0.028(5) -0.003(5) C20 0.029(5) 0.061(7) 0.053(6) -0.015(5) 0.021(4) 0.002(5) C21 0.016(4) 0.031(4) 0.041(5) -0.008(4) 0.012(3) 0.001(3) C22 0.018(4) 0.034(4) 0.040(5) -0.013(4) 0.002(3) 0.006(3) C23 0.017(4) 0.056(6) 0.060(7) -0.007(5) 0.000(4) 0.012(4) C24 0.023(5) 0.067(7) 0.071(8) -0.009(6) -0.012(5) 0.022(5) C25 0.042(6) 0.051(6) 0.045(6) 0.002(5) -0.008(5) 0.011(5) C26 0.030(5) 0.041(5) 0.035(5) -0.005(4) -0.001(4) 0.006(4) P1 0.0351(13) 0.0463(15) 0.0479(15) 0.0073(12) 0.0128(11) 0.0014(11) F1 0.186(15) 0.163(14) 0.178(13) -0.093(12) 0.065(11) 0.032(11) F2 0.114(9) 0.076(7) 0.191(13) -0.051(8) 0.037(9) 0.012(6) F3 0.041(4) 0.222(14) 0.097(7) 0.029(8) 0.001(4) -0.040(7) F4 0.081(6) 0.110(8) 0.110(7) -0.024(6) 0.041(5) -0.051(6) F5 0.200(13) 0.088(7) 0.072(6) 0.023(5) 0.023(7) -0.019(8) F6 0.091(8) 0.282(19) 0.140(10) 0.142(12) -0.058(7) -0.086(10) C27 0.075(9) 0.046(7) 0.082(10) -0.003(6) 0.015(7) 0.008(6) Cl1 0.093(3) 0.074(2) 0.098(3) 0.026(2) 0.049(2) 0.028(2) Cl2 0.084(3) 0.101(3) 0.096(3) -0.017(2) 0.030(2) -0.029(2) C28 0.056(14) 0.030(10) 0.58(9) 0.000 0.13(3) 0.000 Cl3 0.063(3) 0.257(8) 0.082(3) -0.016(4) 0.016(2) -0.004(4) _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 Ru1 N3 2.039(7) . ? Ru1 N4 2.055(7) . ? Ru1 N2 2.068(7) . ? Ru1 N1 2.074(7) . ? Ru1 O1 2.107(6) . ? Ru1 S1 2.320(2) . ? S1 C2 1.709(9) . ? S2 C4 1.685(12) . ? S2 C5 1.692(9) . ? O1 C1 1.296(10) . ? N1 C7 1.333(12) . ? N1 C11 1.363(12) . ? N2 C16 1.323(12) . ? N2 C12 1.369(11) . ? N3 C21 1.361(11) . ? N3 C17 1.367(11) . ? N4 C26 1.334(12) . ? N4 C22 1.364(10) . ? C1 C5 1.400(12) . ? C1 C2 1.446(12) . ? C2 C3 1.422(13) . ? C3 C4 1.337(14) . ? C5 C6 1.515(13) . ? C7 C8 1.415(14) . ? C8 C9 1.35(2) . ? C9 C10 1.39(2) . ? C10 C11 1.387(13) . ? C11 C12 1.471(15) . ? C12 C13 1.392(14) . ? C13 C14 1.376(18) . ? C14 C15 1.365(17) . ? C15 C16 1.390(13) . ? C17 C18 1.377(13) . ? C18 C19 1.381(17) . ? C19 C20 1.392(17) . ? C20 C21 1.380(12) . ? C21 C22 1.461(13) . ? C22 C23 1.386(12) . ? C23 C24 1.364(17) . ? C24 C25 1.388(17) . ? C25 C26 1.368(13) . ? P1 F6 1.503(10) . ? P1 F1 1.531(12) . ? P1 F3 1.542(9) . ? P1 F2 1.581(10) . ? P1 F4 1.585(8) . ? P1 F5 1.608(10) . ? C27 Cl1 1.733(15) . ? C27 Cl2 1.740(15) . ? C28 Cl3 1.764(14) . ? C28 Cl3 1.764(14) 2_556 ? 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 N3 Ru1 N4 79.0(3) . . ? N3 Ru1 N2 91.7(3) . . ? N4 Ru1 N2 95.5(3) . . ? N3 Ru1 N1 97.8(3) . . ? N4 Ru1 N1 173.9(3) . . ? N2 Ru1 N1 79.3(3) . . ? N3 Ru1 O1 172.9(2) . . ? N4 Ru1 O1 94.3(2) . . ? N2 Ru1 O1 91.4(2) . . ? N1 Ru1 O1 89.1(2) . . ? N3 Ru1 S1 94.7(2) . . ? N4 Ru1 S1 90.5(2) . . ? N2 Ru1 S1 172.00(19) . . ? N1 Ru1 S1 95.0(2) . . ? O1 Ru1 S1 82.82(17) . . ? C2 S1 Ru1 99.8(3) . . ? C4 S2 C5 104.2(5) . . ? C1 O1 Ru1 118.6(5) . . ? C7 N1 C11 118.3(8) . . ? C7 N1 Ru1 127.1(7) . . ? C11 N1 Ru1 114.6(6) . . ? C16 N2 C12 118.4(8) . . ? C16 N2 Ru1 126.9(6) . . ? C12 N2 Ru1 114.7(6) . . ? C21 N3 C17 119.6(7) . . ? C21 N3 Ru1 115.4(6) . . ? C17 N3 Ru1 125.0(6) . . ? C26 N4 C22 118.3(7) . . ? C26 N4 Ru1 125.8(6) . . ? C22 N4 Ru1 115.8(6) . . ? O1 C1 C5 119.3(8) . . ? O1 C1 C2 120.8(7) . . ? C5 C1 C2 119.8(8) . . ? C3 C2 C1 121.8(8) . . ? C3 C2 S1 120.4(7) . . ? C1 C2 S1 117.7(7) . . ? C4 C3 C2 125.0(10) . . ? C3 C4 S2 123.8(8) . . ? C1 C5 C6 120.6(8) . . ? C1 C5 S2 125.2(7) . . ? C6 C5 S2 114.2(6) . . ? N1 C7 C8 122.1(11) . . ? C9 C8 C7 119.3(12) . . ? C8 C9 C10 119.1(10) . . ? C9 C10 C11 119.9(12) . . ? N1 C11 C10 121.2(11) . . ? N1 C11 C12 115.6(8) . . ? C10 C11 C12 123.0(10) . . ? N2 C12 C13 121.6(10) . . ? N2 C12 C11 115.2(8) . . ? C13 C12 C11 123.1(9) . . ? C14 C13 C12 118.9(10) . . ? C15 C14 C13 119.0(10) . . ? C14 C15 C16 120.0(11) . . ? N2 C16 C15 122.0(10) . . ? N3 C17 C18 121.8(9) . . ? C17 C18 C19 118.9(10) . . ? C18 C19 C20 119.2(9) . . ? C21 C20 C19 120.4(10) . . ? N3 C21 C20 120.0(9) . . ? N3 C21 C22 115.8(7) . . ? C20 C21 C22 124.2(8) . . ? N4 C22 C23 120.9(9) . . ? N4 C22 C21 113.9(7) . . ? C23 C22 C21 125.2(8) . . ? C24 C23 C22 119.2(10) . . ? C23 C24 C25 120.3(9) . . ? C26 C25 C24 117.6(11) . . ? N4 C26 C25 123.6(9) . . ? F6 P1 F1 90.4(11) . . ? F6 P1 F3 89.7(6) . . ? F1 P1 F3 90.4(9) . . ? F6 P1 F2 95.9(10) . . ? F1 P1 F2 173.7(9) . . ? F3 P1 F2 90.1(7) . . ? F6 P1 F4 89.9(6) . . ? F1 P1 F4 87.5(8) . . ? F3 P1 F4 177.8(7) . . ? F2 P1 F4 92.0(6) . . ? F6 P1 F5 177.5(7) . . ? F1 P1 F5 89.0(9) . . ? F3 P1 F5 87.8(6) . . ? F2 P1 F5 84.7(7) . . ? F4 P1 F5 92.5(7) . . ? Cl1 C27 Cl2 112.9(8) . . ? Cl3 C28 Cl3 106.1(12) . 2_556 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 4.662 _refine_diff_density_min -1.470 _refine_diff_density_rms 0.216