data_dsaug09b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H34 N8 O2 Ru2 S2, 2(Cl O4), 2(C1.75 H1.75)' _chemical_formula_sum 'C35.50 H37.50 Cl2 N8 O10 Ru2 S2' _chemical_formula_weight 1073.40 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' 'Cl' 'Cl' 0.1484 0.1585 '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' 'Ru' 'Ru' -1.2594 0.8363 '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' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.0825(5) _cell_length_b 12.4651(7) _cell_length_c 12.4812(8) _cell_angle_alpha 100.619(3) _cell_angle_beta 101.953(3) _cell_angle_gamma 107.976(4) _cell_volume 1127.77(12) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5339 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 28.28 _exptl_crystal_description 'block' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.580 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 541 _exptl_absorpt_coefficient_mu 0.941 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_process_details 'Scalepack (W. Minor & Z. Otwinowski)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Nonius Kappa-CCD' _diffrn_measurement_method 'four-circle, ccd detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8432 _diffrn_reflns_av_R_equivalents 0.0448 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 26.02 _reflns_number_total 4407 _reflns_number_gt 3511 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0448P)^2^+6.8974P] 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 4407 _refine_ls_number_parameters 311 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0869 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1501 _refine_ls_wR_factor_gt 0.1370 _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_restrained_S_all 1.133 _refine_ls_shift/su_max 0.000 _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 Ru Ru -0.00067(7) 0.33681(4) 0.30608(4) 0.02639(18) Uani 1 1 d . . . S1 S -0.1458(2) 0.13791(14) 0.24667(14) 0.0322(4) Uani 1 1 d . . . O1 O 0.1860(6) 0.5061(4) 0.3785(3) 0.0295(10) Uani 1 1 d . . . N1 N 0.2294(7) 0.3037(4) 0.3497(4) 0.0240(11) Uani 1 1 d . . . N100 N -0.0230(8) 0.3285(5) 0.4618(4) 0.0315(12) Uani 1 1 d . . . N200 N -0.2230(7) 0.3839(5) 0.2665(4) 0.0322(12) Uani 1 1 d . . . N300 N 0.0319(7) 0.3501(4) 0.1527(4) 0.0283(11) Uani 1 1 d . . . C1 C 0.3364(8) 0.5059(5) 0.4379(5) 0.0263(13) Uani 1 1 d . . . C2 C 0.5293(8) 0.3917(5) 0.4919(5) 0.0293(14) Uani 1 1 d . . . H2 H 0.5477 0.3212 0.4882 0.035 Uiso 1 1 calc R . . C3 C 0.3672(8) 0.3919(5) 0.4268(5) 0.0263(13) Uani 1 1 d . . . C31 C 0.2250(9) 0.1899(5) 0.3034(5) 0.0267(13) Uani 1 1 d . . . C36 C 0.3774(9) 0.1612(5) 0.2986(5) 0.0317(14) Uani 1 1 d . . . H5 H 0.4923 0.2187 0.3302 0.038 Uiso 1 1 calc R . . C35 C 0.3602(10) 0.0482(6) 0.2472(6) 0.0411(17) Uani 1 1 d . . . H6 H 0.4632 0.0305 0.2443 0.049 Uiso 1 1 calc R . . C34 C 0.1906(10) -0.0380(6) 0.2006(6) 0.0446(18) Uani 1 1 d . . . H7 H 0.1796 -0.1143 0.1683 0.054 Uiso 1 1 calc R . . C33 C 0.0362(10) -0.0114(6) 0.2016(6) 0.0421(17) Uani 1 1 d . . . H8 H -0.0781 -0.0696 0.1700 0.051 Uiso 1 1 calc R . . C32 C 0.0533(9) 0.1014(5) 0.2494(6) 0.0313(14) Uani 1 1 d . . . C37 C -0.2611(11) 0.0870(6) 0.0962(6) 0.0474(19) Uani 1 1 d . . . H10A H -0.1775 0.1162 0.0547 0.071 Uiso 1 1 calc R . . H10B H -0.3596 0.1148 0.0808 0.071 Uiso 1 1 calc R . . H10C H -0.3075 0.0030 0.0734 0.071 Uiso 1 1 calc R . . C101 C -0.0201(12) 0.3234(7) 0.5509(6) 0.048(2) Uani 1 1 d . . . C102 C -0.0206(18) 0.3132(10) 0.6665(8) 0.085(4) Uani 1 1 d . . . H12A H -0.0773 0.2325 0.6642 0.127 Uiso 1 1 calc R . . H12B H -0.0868 0.3577 0.6964 0.127 Uiso 1 1 calc R . . H12C H 0.1019 0.3428 0.7144 0.127 Uiso 1 1 calc R . . C201 C -0.3413(10) 0.4118(6) 0.2374(6) 0.0391(16) Uani 1 1 d . . . C202 C -0.4952(12) 0.4467(8) 0.2003(8) 0.058(2) Uani 1 1 d . . . H14A H -0.4939 0.5081 0.2599 0.087 Uiso 1 1 calc R . . H14B H -0.6058 0.3807 0.1827 0.087 Uiso 1 1 calc R . . H14C H -0.4875 0.4741 0.1339 0.087 Uiso 1 1 calc R . . C301 C 0.0441(8) 0.3592(5) 0.0666(6) 0.0313(14) Uani 1 1 d . . . C302 C 0.0619(11) 0.3709(7) -0.0460(6) 0.0434(17) Uani 1 1 d . . . H16A H 0.1366 0.4498 -0.0394 0.065 Uiso 1 1 calc R . . H16B H -0.0559 0.3525 -0.0966 0.065 Uiso 1 1 calc R . . H16C H 0.1167 0.3182 -0.0753 0.065 Uiso 1 1 calc R . . O9 O -0.6543(8) 0.2769(7) -0.1766(7) 0.094(3) Uani 1 1 d D . . Cl1 Cl -0.4855(17) 0.2742(15) -0.1194(12) 0.055(2) Uani 0.50 1 d PD A 1 O2 O -0.5961(15) 0.2249(9) -0.0141(9) 0.0509(19) Uani 0.50 1 d PD A 1 O7 O -0.471(8) 0.164(3) -0.134(6) 0.119(8) Uani 0.50 1 d PD A 1 O8 O -0.370(4) 0.358(3) -0.0160(18) 0.21(2) Uani 0.50 1 d PD A 1 Cl2 Cl -0.5098(17) 0.2702(15) -0.0919(12) 0.055(2) Uani 0.50 1 d PD A 2 O3 O -0.3781(14) 0.3283(9) -0.1919(10) 0.0509(19) Uani 0.50 1 d PD A 2 O4 O -0.413(7) 0.202(3) -0.135(6) 0.119(8) Uani 0.50 1 d PD A 2 O5 O -0.374(2) 0.3859(10) -0.0453(13) 0.047(4) Uani 0.50 1 d PD A 2 C21 C -0.325(3) 0.0559(12) 0.5145(14) 0.072(6) Uani 0.50 1 d PD . . H21A H -0.2020 0.0989 0.5283 0.086 Uiso 0.50 1 calc PR . . C22 C -0.387(3) -0.0613(12) 0.4525(14) 0.091(8) Uani 0.50 1 d PD . . C20 C -0.428(3) 0.1149(18) 0.5578(15) 0.087(7) Uani 0.50 1 d PD . . H20A H -0.3719 0.1940 0.5955 0.105 Uiso 0.50 1 calc PR . . C23 C -0.256(4) -0.118(3) 0.417(2) 0.14(3) Uani 0.25 1 d PD . . H23A H -0.3218 -0.1981 0.3756 0.204 Uiso 0.25 1 calc PR . . H23B H -0.1667 -0.1135 0.4834 0.204 Uiso 0.25 1 calc PR . . H23C H -0.1959 -0.0766 0.3695 0.204 Uiso 0.25 1 calc PR . . 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 Ru 0.0288(3) 0.0276(3) 0.0195(3) 0.00239(18) 0.00303(19) 0.0105(2) S1 0.0287(9) 0.0296(8) 0.0321(9) 0.0055(7) 0.0040(7) 0.0068(7) O1 0.029(2) 0.028(2) 0.025(2) 0.0003(18) -0.0015(18) 0.0116(19) N1 0.023(3) 0.027(3) 0.020(2) 0.002(2) 0.003(2) 0.010(2) N100 0.039(3) 0.039(3) 0.022(3) 0.007(2) 0.009(2) 0.021(3) N200 0.030(3) 0.041(3) 0.027(3) 0.009(2) 0.008(2) 0.014(3) N300 0.032(3) 0.029(3) 0.020(3) 0.004(2) 0.003(2) 0.010(2) C1 0.029(3) 0.028(3) 0.020(3) 0.002(2) 0.004(2) 0.012(3) C2 0.032(3) 0.024(3) 0.028(3) 0.000(2) 0.002(3) 0.013(3) C3 0.029(3) 0.022(3) 0.021(3) 0.003(2) 0.000(2) 0.007(2) C31 0.036(4) 0.021(3) 0.022(3) 0.001(2) 0.006(3) 0.012(3) C36 0.033(4) 0.023(3) 0.033(4) 0.002(3) 0.008(3) 0.007(3) C35 0.038(4) 0.031(4) 0.054(5) 0.003(3) 0.016(3) 0.014(3) C34 0.048(5) 0.027(3) 0.049(4) -0.006(3) 0.011(4) 0.012(3) C33 0.037(4) 0.026(3) 0.048(4) 0.001(3) 0.008(3) 0.000(3) C32 0.033(4) 0.026(3) 0.035(4) 0.006(3) 0.011(3) 0.009(3) C37 0.051(5) 0.036(4) 0.040(4) 0.003(3) -0.003(4) 0.010(3) C101 0.079(6) 0.053(5) 0.033(4) 0.015(3) 0.023(4) 0.047(5) C102 0.167(12) 0.100(8) 0.041(5) 0.042(5) 0.053(6) 0.093(8) C201 0.038(4) 0.051(4) 0.034(4) 0.016(3) 0.014(3) 0.019(4) C202 0.057(5) 0.082(6) 0.063(6) 0.037(5) 0.024(4) 0.048(5) C301 0.024(3) 0.025(3) 0.037(4) 0.003(3) 0.002(3) 0.006(3) C302 0.054(5) 0.046(4) 0.032(4) 0.012(3) 0.015(3) 0.016(4) O9 0.045(4) 0.106(6) 0.141(7) 0.060(5) 0.014(4) 0.033(4) Cl1 0.044(3) 0.0339(14) 0.076(6) 0.004(3) -0.002(3) 0.018(2) O2 0.053(5) 0.043(4) 0.067(5) 0.030(4) 0.034(4) 0.011(4) O7 0.20(3) 0.062(18) 0.196(11) 0.09(2) 0.14(2) 0.10(2) O8 0.14(2) 0.26(3) 0.056(14) -0.030(17) 0.037(14) -0.14(2) Cl2 0.044(3) 0.0339(14) 0.076(6) 0.004(3) -0.002(3) 0.018(2) O3 0.053(5) 0.043(4) 0.067(5) 0.030(4) 0.034(4) 0.011(4) O4 0.20(3) 0.062(18) 0.196(11) 0.09(2) 0.14(2) 0.10(2) O5 0.056(9) 0.024(5) 0.048(8) 0.012(5) 0.007(6) 0.000(6) C21 0.110(17) 0.035(9) 0.087(14) 0.032(9) 0.056(13) 0.021(10) C22 0.11(2) 0.099(18) 0.088(16) 0.081(15) 0.029(14) 0.044(15) C20 0.13(2) 0.066(13) 0.087(16) 0.033(12) 0.029(15) 0.052(15) C23 0.35(9) 0.04(2) 0.020(17) 0.012(15) 0.06(3) 0.07(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 Ru N100 2.007(5) . ? Ru N300 2.014(5) . ? Ru N1 2.016(5) . ? Ru N200 2.051(6) . ? Ru O1 2.077(4) . ? Ru S1 2.2891(17) . ? S1 C32 1.798(7) . ? S1 C37 1.808(7) . ? O1 C1 1.287(7) . ? N1 C3 1.336(7) . ? N1 C31 1.416(7) . ? N100 C101 1.123(8) . ? N200 C201 1.130(8) . ? N300 C301 1.123(8) . ? C1 C2 1.384(8) 2_666 ? C1 C3 1.503(8) . ? C2 C1 1.384(8) 2_666 ? C2 C3 1.393(8) . ? C2 H2 0.9300 . ? C31 C36 1.394(9) . ? C31 C32 1.411(9) . ? C36 C35 1.388(9) . ? C36 H5 0.9300 . ? C35 C34 1.379(10) . ? C35 H6 0.9300 . ? C34 C33 1.389(10) . ? C34 H7 0.9300 . ? C33 C32 1.375(9) . ? C33 H8 0.9300 . ? C37 H10A 0.9600 . ? C37 H10B 0.9600 . ? C37 H10C 0.9600 . ? C101 C102 1.472(10) . ? C102 H12A 0.9600 . ? C102 H12B 0.9600 . ? C102 H12C 0.9600 . ? C201 C202 1.456(10) . ? C202 H14A 0.9600 . ? C202 H14B 0.9600 . ? C202 H14C 0.9600 . ? C301 C302 1.470(10) . ? C302 H16A 0.9600 . ? C302 H16B 0.9600 . ? C302 H16C 0.9600 . ? O9 Cl1 1.416(14) . ? O9 Cl2 1.438(14) . ? Cl1 O7 1.399(15) . ? Cl1 O8 1.424(16) . ? Cl1 O2 1.831(16) . ? Cl2 O4 1.421(17) . ? Cl2 O5 1.440(15) . ? Cl2 O3 1.904(16) . ? C21 C22 1.398(5) . ? C21 C20 1.400(5) . ? C21 H21A 0.9300 . ? C22 C20 1.398(4) 2_456 ? C22 C23 1.539(4) . ? C20 C22 1.398(4) 2_456 ? C20 H20A 0.9300 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? 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 N100 Ru N300 177.7(2) . . ? N100 Ru N1 86.7(2) . . ? N300 Ru N1 91.9(2) . . ? N100 Ru N200 93.3(2) . . ? N300 Ru N200 87.9(2) . . ? N1 Ru N200 175.6(2) . . ? N100 Ru O1 88.3(2) . . ? N300 Ru O1 89.56(19) . . ? N1 Ru O1 79.73(18) . . ? N200 Ru O1 95.90(19) . . ? N100 Ru S1 87.88(16) . . ? N300 Ru S1 93.91(15) . . ? N1 Ru S1 86.00(14) . . ? N200 Ru S1 98.38(16) . . ? O1 Ru S1 165.41(12) . . ? C32 S1 C37 100.9(3) . . ? C32 S1 Ru 96.8(2) . . ? C37 S1 Ru 112.3(3) . . ? C1 O1 Ru 111.1(4) . . ? C3 N1 C31 127.3(5) . . ? C3 N1 Ru 114.5(4) . . ? C31 N1 Ru 118.0(4) . . ? C101 N100 Ru 173.7(6) . . ? C201 N200 Ru 174.5(5) . . ? C301 N300 Ru 177.0(5) . . ? O1 C1 C2 121.3(5) . 2_666 ? O1 C1 C3 118.7(5) . . ? C2 C1 C3 120.0(5) 2_666 . ? C1 C2 C3 121.4(6) 2_666 . ? C1 C2 H2 119.3 2_666 . ? C3 C2 H2 119.3 . . ? N1 C3 C2 129.4(5) . . ? N1 C3 C1 112.0(5) . . ? C2 C3 C1 118.5(5) . . ? C36 C31 C32 117.6(5) . . ? C36 C31 N1 124.8(5) . . ? C32 C31 N1 117.4(5) . . ? C35 C36 C31 121.0(6) . . ? C35 C36 H5 119.5 . . ? C31 C36 H5 119.5 . . ? C34 C35 C36 120.0(7) . . ? C34 C35 H6 120.0 . . ? C36 C35 H6 120.0 . . ? C35 C34 C33 120.2(6) . . ? C35 C34 H7 119.9 . . ? C33 C34 H7 119.9 . . ? C32 C33 C34 119.6(6) . . ? C32 C33 H8 120.2 . . ? C34 C33 H8 120.2 . . ? C33 C32 C31 121.4(6) . . ? C33 C32 S1 120.0(5) . . ? C31 C32 S1 118.7(5) . . ? S1 C37 H10A 109.5 . . ? S1 C37 H10B 109.5 . . ? H10A C37 H10B 109.5 . . ? S1 C37 H10C 109.5 . . ? H10A C37 H10C 109.5 . . ? H10B C37 H10C 109.5 . . ? N100 C101 C102 178.3(10) . . ? C101 C102 H12A 109.5 . . ? C101 C102 H12B 109.5 . . ? H12A C102 H12B 109.5 . . ? C101 C102 H12C 109.5 . . ? H12A C102 H12C 109.5 . . ? H12B C102 H12C 109.5 . . ? N200 C201 C202 179.3(8) . . ? C201 C202 H14A 109.5 . . ? C201 C202 H14B 109.5 . . ? H14A C202 H14B 109.5 . . ? C201 C202 H14C 109.5 . . ? H14A C202 H14C 109.5 . . ? H14B C202 H14C 109.5 . . ? N300 C301 C302 179.4(7) . . ? C301 C302 H16A 109.5 . . ? C301 C302 H16B 109.5 . . ? H16A C302 H16B 109.5 . . ? C301 C302 H16C 109.5 . . ? H16A C302 H16C 109.5 . . ? H16B C302 H16C 109.5 . . ? Cl1 O9 Cl2 17.4(10) . . ? O7 Cl1 O9 116(3) . . ? O7 Cl1 O8 115(4) . . ? O9 Cl1 O8 123(2) . . ? O7 Cl1 O2 81.5(17) . . ? O9 Cl1 O2 86.4(8) . . ? O8 Cl1 O2 77.4(12) . . ? O4 Cl2 O9 115(3) . . ? O4 Cl2 O5 103(2) . . ? O9 Cl2 O5 107.8(13) . . ? O4 Cl2 O3 64.1(13) . . ? O9 Cl2 O3 80.3(7) . . ? O5 Cl2 O3 64.6(9) . . ? C22 C21 C20 126.2(17) . . ? C22 C21 H21A 116.9 . . ? C20 C21 H21A 116.9 . . ? C21 C22 C20 110.2(19) . 2_456 ? C21 C22 C23 120.9(15) . . ? C20 C22 C23 128.6(16) 2_456 . ? C22 C20 C21 123.6(19) 2_456 . ? C22 C20 H20A 118.2 2_456 . ? C21 C20 H20A 118.2 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.049 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.133