data_lem37 _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H36 Cl2 F3 N Ru S' _chemical_formula_sum 'C28 H36 Cl2 F3 N Ru S' _chemical_formula_weight 647.61 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' 'F' 'F' 0.0171 0.0103 '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' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_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 16.3382(7) _cell_length_b 16.5805(7) _cell_length_c 10.4655(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2835.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 5184 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 27.7 _exptl_crystal_description 'needles' _exptl_crystal_colour 'brown' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.517 _exptl_crystal_F_000 1328 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 0.853 _shelx_estimated_absorpt_T_min 0.749 _shelx_estimated_absorpt_T_max 0.943 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.749 _exptl_absorpt_correction_T_max 0.943 _exptl_absorpt_process_details 'Sadabs, Bruker-AXS' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'ImuS micro-focus' _diffrn_measurement_device_type 'ApexDuo, Bruker-AXS' _diffrn_measurement_method '1 deg. \f and \w scans' _diffrn_detector_area_resol_mean 1.75 _diffrn_reflns_number 13639 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.301 _diffrn_reflns_theta_max 27.693 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.828 _diffrn_reflns_point_group_measured_fraction_full 0.885 _reflns_number_total 5509 _reflns_number_gt 5184 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.591 _reflns_Friedel_fraction_max 0.651 _reflns_Friedel_fraction_full 0.759 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Apex2, Bruker-AXS' _computing_cell_refinement 'Saint, Bruker-AXS' _computing_data_reduction 'Saint, Bruker-AXS' _computing_structure_solution 'SHELXT-2014 (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.0068P] 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 x determined using 1868 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.043(13) _chemical_absolute_configuration ad _refine_ls_number_reflns 5509 _refine_ls_number_parameters 333 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0235 _refine_ls_R_factor_gt 0.0201 _refine_ls_wR_factor_ref 0.0438 _refine_ls_wR_factor_gt 0.0423 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.003 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.26482(2) 0.41054(2) 0.39357(2) 0.00889(6) Uani 1 1 d . . . . . Cl1 Cl 0.17325(4) 0.44330(4) 0.22969(7) 0.01436(15) Uani 1 1 d . . . . . Cl2 Cl 0.33189(4) 0.31899(4) 0.52532(7) 0.01666(15) Uani 1 1 d . . . . . S1 S 0.34682(4) 0.37363(4) 0.20162(7) 0.01277(15) Uani 1 1 d . . . . . F1 F 0.48380(10) 0.33431(10) 0.32332(16) 0.0222(4) Uani 1 1 d . . . . . F2 F 0.48071(11) 0.30137(11) 0.12552(17) 0.0267(4) Uani 1 1 d . . . . . F3 F 0.40706(11) 0.23570(10) 0.26141(19) 0.0293(5) Uani 1 1 d . . . . . N1 N 0.15348(13) 0.51666(12) 0.5588(2) 0.0085(5) Uani 1 1 d . . . . . C1 C 0.38892(16) 0.51941(16) 0.2943(3) 0.0114(6) Uani 1 1 d . . . . . C2 C 0.33228(13) 0.49878(13) 0.3971(3) 0.0099(5) Uani 1 1 d . . . . . H2 H 0.3303 0.5330 0.4699 0.012 Uiso 1 1 calc R U . . . C3 C 0.44896(16) 0.48682(18) 0.0873(3) 0.0154(6) Uani 1 1 d . . . . . H3 H 0.4553 0.4502 0.0182 0.018 Uiso 1 1 calc R U . . . C4 C 0.06649(16) 0.51717(17) 0.6140(3) 0.0124(6) Uani 1 1 d . . . . . C5 C 0.15307(17) 0.64306(17) 0.3464(3) 0.0132(6) Uani 1 1 d . . . . . H5 H 0.1210 0.5917 0.3474 0.016 Uiso 1 1 calc R U . . . C6 C 0.20136(18) 0.64843(16) 0.4697(3) 0.0124(6) Uani 1 1 d . . . . . C7 C 0.48748(17) 0.56094(18) 0.0855(3) 0.0176(6) Uani 1 1 d . . . . . H7 H 0.5209 0.5755 0.0149 0.021 Uiso 1 1 calc R U . . . C8 C 0.40084(16) 0.46687(16) 0.1919(3) 0.0109(6) Uani 1 1 d . . . . . C9 C 0.01480(17) 0.58155(16) 0.5471(3) 0.0152(6) Uani 1 1 d . . . . . H9A H -0.0415 0.5792 0.5792 0.023 Uiso 1 1 calc R U . . . H9B H 0.0150 0.5717 0.4548 0.023 Uiso 1 1 calc R U . . . H9C H 0.0378 0.6350 0.5646 0.023 Uiso 1 1 calc R U . . . C10 C 0.20355(17) 0.58912(16) 0.5665(3) 0.0109(6) Uani 1 1 d . . . . . C11 C 0.30185(18) 0.72544(17) 0.5903(3) 0.0202(7) Uani 1 1 d . . . . . H11 H 0.3348 0.7723 0.5989 0.024 Uiso 1 1 calc R U . . . C12 C 0.26368(17) 0.53426(19) 0.7779(3) 0.0161(6) Uani 1 1 d . . . . . H12 H 0.2188 0.4940 0.7656 0.019 Uiso 1 1 calc R U . . . C13 C 0.20898(18) 0.64203(18) 0.2295(3) 0.0176(6) Uani 1 1 d . . . . . H13A H 0.2433 0.6905 0.2295 0.026 Uiso 1 1 calc R U . . . H13B H 0.1756 0.6409 0.1517 0.026 Uiso 1 1 calc R U . . . H13C H 0.2439 0.5940 0.2323 0.026 Uiso 1 1 calc R U . . . C14 C 0.42858(17) 0.59427(16) 0.2902(3) 0.0143(6) Uani 1 1 d . . . . . H14 H 0.4220 0.6314 0.3585 0.017 Uiso 1 1 calc R U . . . C15 C 0.30427(18) 0.66614(17) 0.6824(3) 0.0180(7) Uani 1 1 d . . . . . H15 H 0.3402 0.6720 0.7532 0.022 Uiso 1 1 calc R U . . . C16 C 0.09254(18) 0.71388(17) 0.3319(3) 0.0181(6) Uani 1 1 d . . . . . H16A H 0.0564 0.7158 0.4066 0.027 Uiso 1 1 calc R U . . . H16B H 0.0597 0.7062 0.2545 0.027 Uiso 1 1 calc R U . . . H16C H 0.1231 0.7646 0.3255 0.027 Uiso 1 1 calc R U . . . C17 C 0.43468(18) 0.30830(17) 0.2310(3) 0.0197(7) Uani 1 1 d . . . . . C18 C 0.06473(17) 0.53501(18) 0.7567(3) 0.0169(6) Uani 1 1 d . . . . . H18A H 0.0078 0.5396 0.7853 0.025 Uiso 1 1 calc R U . . . H18B H 0.0935 0.5858 0.7734 0.025 Uiso 1 1 calc R U . . . H18C H 0.0918 0.4911 0.8031 0.025 Uiso 1 1 calc R U . . . C19 C 0.17912(17) 0.44557(16) 0.5170(3) 0.0102(6) Uani 1 1 d . . . . . C20 C 0.11600(17) 0.38156(17) 0.5579(3) 0.0133(6) Uani 1 1 d . . . . . C21 C 0.03820(17) 0.43222(16) 0.5799(3) 0.0141(6) Uani 1 1 d . . . . . H21A H 0.0042 0.4333 0.5015 0.017 Uiso 1 1 calc R U . . . H21B H 0.0053 0.4091 0.6503 0.017 Uiso 1 1 calc R U . . . C22 C 0.25502(17) 0.59753(17) 0.6738(3) 0.0137(6) Uani 1 1 d . . . . . C23 C 0.25402(19) 0.5700(2) 0.9122(4) 0.0256(8) Uani 1 1 d . . . . . H23A H 0.2489 0.5263 0.9746 0.038 Uiso 1 1 calc R U . . . H23B H 0.2049 0.6039 0.9150 0.038 Uiso 1 1 calc R U . . . H23C H 0.3021 0.6028 0.9328 0.038 Uiso 1 1 calc R U . . . C24 C 0.14631(18) 0.34259(17) 0.6831(3) 0.0180(6) Uani 1 1 d . . . . . H24A H 0.1075 0.3009 0.7101 0.027 Uiso 1 1 calc R U . . . H24B H 0.1505 0.3839 0.7497 0.027 Uiso 1 1 calc R U . . . H24C H 0.2002 0.3182 0.6690 0.027 Uiso 1 1 calc R U . . . C25 C 0.47757(18) 0.61426(18) 0.1865(3) 0.0191(7) Uani 1 1 d . . . . . H25 H 0.5046 0.6650 0.1846 0.023 Uiso 1 1 calc R U . . . C26 C 0.25137(18) 0.71646(17) 0.4854(3) 0.0172(7) Uani 1 1 d . . . . . H26 H 0.2505 0.7575 0.4221 0.021 Uiso 1 1 calc R U . . . C27 C 0.34486(18) 0.48924(19) 0.7669(3) 0.0216(7) Uani 1 1 d . . . . . H27A H 0.3480 0.4625 0.6836 0.032 Uiso 1 1 calc R U . . . H27B H 0.3485 0.4488 0.8350 0.032 Uiso 1 1 calc R U . . . H27C H 0.3902 0.5276 0.7752 0.032 Uiso 1 1 calc R U . . . C28 C 0.10221(19) 0.31471(17) 0.4596(3) 0.0196(7) Uani 1 1 d . . . . . H28A H 0.1537 0.2860 0.4447 0.029 Uiso 1 1 calc R U . . . H28B H 0.0830 0.3384 0.3793 0.029 Uiso 1 1 calc R U . . . H28C H 0.0611 0.2769 0.4920 0.029 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00885(9) 0.00812(9) 0.00970(10) -0.00043(11) -0.00002(13) -0.00029(8) Cl1 0.0132(3) 0.0158(4) 0.0142(4) -0.0007(3) -0.0038(3) 0.0007(3) Cl2 0.0166(3) 0.0150(3) 0.0184(4) 0.0048(3) -0.0017(3) 0.0023(3) S1 0.0106(3) 0.0136(3) 0.0142(4) -0.0041(3) -0.0002(3) -0.0004(3) F1 0.0169(9) 0.0228(9) 0.0268(10) -0.0033(8) -0.0037(8) 0.0053(8) F2 0.0238(9) 0.0299(10) 0.0263(11) -0.0092(8) 0.0080(9) 0.0070(8) F3 0.0309(11) 0.0117(9) 0.0454(13) -0.0019(8) 0.0053(9) 0.0024(8) N1 0.0077(10) 0.0102(11) 0.0076(12) 0.0005(9) -0.0007(9) -0.0002(9) C1 0.0057(13) 0.0162(14) 0.0124(15) 0.0028(12) -0.0034(11) 0.0007(11) C2 0.0092(11) 0.0103(11) 0.0101(13) -0.0016(14) 0.0002(15) 0.0012(9) C3 0.0120(13) 0.0243(15) 0.0097(15) -0.0008(13) -0.0007(12) 0.0019(12) C4 0.0086(13) 0.0158(14) 0.0127(15) 0.0011(12) 0.0026(12) -0.0009(11) C5 0.0153(14) 0.0114(13) 0.0129(15) 0.0038(11) 0.0020(12) 0.0006(11) C6 0.0128(14) 0.0096(13) 0.0148(16) -0.0020(11) 0.0029(12) 0.0015(11) C7 0.0133(15) 0.0239(15) 0.0157(16) 0.0081(13) 0.0034(13) 0.0015(12) C8 0.0081(12) 0.0129(13) 0.0118(15) 0.0001(11) -0.0020(12) 0.0027(10) C9 0.0113(14) 0.0175(15) 0.0167(17) 0.0036(12) 0.0017(13) 0.0015(11) C10 0.0089(13) 0.0129(14) 0.0108(15) -0.0048(11) 0.0038(12) 0.0007(11) C11 0.0177(15) 0.0138(14) 0.0290(18) -0.0061(13) 0.0022(14) -0.0052(12) C12 0.0142(14) 0.0230(16) 0.0110(16) -0.0001(13) -0.0016(12) -0.0003(12) C13 0.0208(15) 0.0157(15) 0.0162(17) 0.0028(13) 0.0035(13) 0.0012(13) C14 0.0117(14) 0.0124(14) 0.0188(17) -0.0010(12) 0.0000(12) 0.0007(11) C15 0.0153(15) 0.0240(16) 0.0147(16) -0.0079(13) -0.0017(13) -0.0016(12) C16 0.0205(15) 0.0163(14) 0.0174(16) 0.0038(13) -0.0008(13) 0.0043(13) C17 0.0188(15) 0.0147(15) 0.0256(18) -0.0040(13) 0.0004(14) 0.0020(12) C18 0.0142(14) 0.0209(15) 0.0157(16) -0.0002(12) 0.0047(13) 0.0030(12) C19 0.0093(14) 0.0133(14) 0.0080(15) 0.0028(12) -0.0023(12) 0.0003(11) C20 0.0144(14) 0.0128(13) 0.0129(15) 0.0014(12) 0.0052(12) -0.0019(11) C21 0.0122(14) 0.0138(14) 0.0164(16) 0.0035(12) 0.0043(13) -0.0009(11) C22 0.0145(14) 0.0158(14) 0.0109(16) -0.0040(12) 0.0027(12) 0.0023(11) C23 0.0270(17) 0.0377(18) 0.012(2) -0.0049(16) 0.0003(15) 0.0048(13) C24 0.0194(15) 0.0159(14) 0.0186(16) 0.0064(13) 0.0028(14) 0.0015(12) C25 0.0139(14) 0.0161(15) 0.0273(18) 0.0062(13) 0.0010(14) -0.0024(12) C26 0.0194(15) 0.0112(14) 0.0211(17) -0.0002(13) 0.0009(13) -0.0003(11) C27 0.0205(16) 0.0277(17) 0.0166(17) -0.0019(14) -0.0040(13) 0.0045(14) C28 0.0189(15) 0.0152(15) 0.0248(18) -0.0018(13) 0.0028(13) -0.0052(12) _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 C2 1.832(2) . ? Ru1 C19 1.992(3) . ? Ru1 Cl2 2.3250(7) . ? Ru1 Cl1 2.3399(7) . ? Ru1 S1 2.4910(7) . ? S1 C8 1.783(3) . ? S1 C17 1.824(3) . ? F1 C17 1.328(3) . ? F2 C17 1.341(3) . ? F3 C17 1.324(3) . ? N1 C19 1.325(3) . ? N1 C10 1.456(3) . ? N1 C4 1.534(3) . ? C1 C8 1.395(4) . ? C1 C14 1.401(4) . ? C1 C2 1.460(4) . ? C2 H2 0.9500 . ? C3 C7 1.381(4) . ? C3 C8 1.388(4) . ? C3 H3 0.9500 . ? C4 C18 1.522(4) . ? C4 C21 1.525(4) . ? C4 C9 1.531(4) . ? C5 C6 1.515(4) . ? C5 C13 1.526(4) . ? C5 C16 1.543(4) . ? C5 H5 1.0000 . ? C6 C26 1.402(4) . ? C6 C10 1.413(4) . ? C7 C25 1.387(4) . ? C7 H7 0.9500 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C22 1.410(4) . ? C11 C15 1.377(4) . ? C11 C26 1.381(4) . ? C11 H11 0.9500 . ? C12 C22 1.519(4) . ? C12 C27 1.526(4) . ? C12 C23 1.534(5) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C25 1.389(4) . ? C14 H14 0.9500 . ? C15 C22 1.396(4) . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.540(4) . ? C20 C28 1.528(4) . ? C20 C21 1.541(4) . ? C20 C24 1.543(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? 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 C2 Ru1 C19 100.18(12) . . ? C2 Ru1 Cl2 103.05(8) . . ? C19 Ru1 Cl2 97.88(8) . . ? C2 Ru1 Cl1 102.36(9) . . ? C19 Ru1 Cl1 87.61(8) . . ? Cl2 Ru1 Cl1 152.57(3) . . ? C2 Ru1 S1 83.63(10) . . ? C19 Ru1 S1 166.62(8) . . ? Cl2 Ru1 S1 93.69(2) . . ? Cl1 Ru1 S1 79.03(3) . . ? C8 S1 C17 97.76(13) . . ? C8 S1 Ru1 95.70(9) . . ? C17 S1 Ru1 115.65(11) . . ? C19 N1 C10 125.1(2) . . ? C19 N1 C4 115.0(2) . . ? C10 N1 C4 119.7(2) . . ? C8 C1 C14 117.7(3) . . ? C8 C1 C2 120.6(2) . . ? C14 C1 C2 121.6(3) . . ? C1 C2 Ru1 123.6(2) . . ? C1 C2 H2 118.2 . . ? Ru1 C2 H2 118.2 . . ? C7 C3 C8 118.7(3) . . ? C7 C3 H3 120.6 . . ? C8 C3 H3 120.6 . . ? C18 C4 C21 113.8(2) . . ? C18 C4 C9 107.6(2) . . ? C21 C4 C9 111.7(2) . . ? C18 C4 N1 112.8(2) . . ? C21 C4 N1 100.8(2) . . ? C9 C4 N1 110.0(2) . . ? C6 C5 C13 111.8(2) . . ? C6 C5 C16 111.9(2) . . ? C13 C5 C16 108.3(2) . . ? C6 C5 H5 108.3 . . ? C13 C5 H5 108.3 . . ? C16 C5 H5 108.3 . . ? C26 C6 C10 117.5(3) . . ? C26 C6 C5 116.8(3) . . ? C10 C6 C5 125.7(2) . . ? C3 C7 C25 120.3(3) . . ? C3 C7 H7 119.9 . . ? C25 C7 H7 119.9 . . ? C3 C8 C1 122.4(3) . . ? C3 C8 S1 122.2(2) . . ? C1 C8 S1 115.4(2) . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C22 C10 C6 121.2(3) . . ? C22 C10 N1 117.5(2) . . ? C6 C10 N1 121.3(2) . . ? C15 C11 C26 119.8(3) . . ? C15 C11 H11 120.1 . . ? C26 C11 H11 120.1 . . ? C22 C12 C27 111.4(2) . . ? C22 C12 C23 112.4(3) . . ? C27 C12 C23 110.3(3) . . ? C22 C12 H12 107.5 . . ? C27 C12 H12 107.5 . . ? C23 C12 H12 107.5 . . ? C5 C13 H13A 109.5 . . ? C5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C25 C14 C1 120.1(3) . . ? C25 C14 H14 119.9 . . ? C1 C14 H14 119.9 . . ? C11 C15 C22 121.3(3) . . ? C11 C15 H15 119.3 . . ? C22 C15 H15 119.3 . . ? C5 C16 H16A 109.5 . . ? C5 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C5 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? F3 C17 F1 109.1(2) . . ? F3 C17 F2 108.1(2) . . ? F1 C17 F2 106.7(2) . . ? F3 C17 S1 108.2(2) . . ? F1 C17 S1 113.93(19) . . ? F2 C17 S1 110.7(2) . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N1 C19 C20 108.0(2) . . ? N1 C19 Ru1 134.1(2) . . ? C20 C19 Ru1 116.73(19) . . ? C28 C20 C19 114.3(2) . . ? C28 C20 C21 112.0(2) . . ? C19 C20 C21 102.6(2) . . ? C28 C20 C24 108.3(2) . . ? C19 C20 C24 108.0(2) . . ? C21 C20 C24 111.5(2) . . ? C4 C21 C20 106.8(2) . . ? C4 C21 H21A 110.4 . . ? C20 C21 H21A 110.4 . . ? C4 C21 H21B 110.4 . . ? C20 C21 H21B 110.4 . . ? H21A C21 H21B 108.6 . . ? C15 C22 C10 118.4(3) . . ? C15 C22 C12 117.6(3) . . ? C10 C22 C12 124.0(3) . . ? C12 C23 H23A 109.5 . . ? C12 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C12 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C7 C25 C14 120.7(3) . . ? C7 C25 H25 119.6 . . ? C14 C25 H25 119.6 . . ? C11 C26 C6 121.8(3) . . ? C11 C26 H26 119.1 . . ? C6 C26 H26 119.1 . . ? C12 C27 H27A 109.5 . . ? C12 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C12 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C20 C28 H28A 109.5 . . ? C20 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C20 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? _refine_diff_density_max 0.278 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.059