data_MR251_a _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H29 Au Cl P Si2' _chemical_formula_weight 625.03 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' 'Si' 'Si' 0.0817 0.0704 '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' 'Au' 'Au' -2.0133 8.8022 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.7877(3) _cell_length_b 10.3909(2) _cell_length_c 19.4507(4) _cell_angle_alpha 90 _cell_angle_beta 108.1687(7) _cell_angle_gamma 90 _cell_volume 2455.67(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9518 _cell_measurement_theta_min 2.59 _cell_measurement_theta_max 25.72 _exptl_crystal_description 'plate' _exptl_crystal_colour 'colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.691 _exptl_crystal_F_000 1224 _exptl_transmission_factor_min 0.5642 _exptl_transmission_factor_max 0.7453 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 6.270 _shelx_estimated_absorpt_T_min 0.496 _shelx_estimated_absorpt_T_max 0.885 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'sealed tube' _diffrn_measurement_device_type 'D8 Venture, Bruker Photon CMOS Detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 32141 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.204 _diffrn_reflns_theta_max 25.748 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 4687 _reflns_number_gt 4164 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'Diamond 2.1e' _computing_publication_material 'Microsoft Word' _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^)+(0.0165P)^2^+1.1068P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 4687 _refine_ls_number_parameters 259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_gt 0.0184 _refine_ls_wR_factor_ref 0.0386 _refine_ls_wR_factor_gt 0.0369 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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_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 C1 C 0.4195(2) 0.5226(2) 0.63046(14) 0.0098(6) Uani 1 1 d . . . . . C2 C 0.4786(2) 0.6095(3) 0.60089(14) 0.0097(6) Uani 1 1 d . . . . . C3 C 0.4292(2) 0.7133(3) 0.55692(14) 0.0102(6) Uani 1 1 d . . . . . H3 H 0.4740 0.7592 0.5345 0.012 Uiso 1 1 calc R U . . . C4 C 0.3208(2) 0.7569(2) 0.54237(13) 0.0090(6) Uani 1 1 d . . . . . C5 C 0.2484(2) 0.7079(3) 0.57793(14) 0.0097(6) Uani 1 1 d . . . . . C6 C 0.2836(2) 0.8593(3) 0.48646(14) 0.0109(6) Uani 1 1 d . . . . . C7 C 0.3422(2) 0.9739(3) 0.49111(16) 0.0161(6) Uani 1 1 d . . . . . H7 H 0.4068 0.9880 0.5307 0.019 Uiso 1 1 calc R U . . . C8 C 0.3061(3) 1.0672(3) 0.43797(17) 0.0217(7) Uani 1 1 d . . . . . H8 H 0.3455 1.1459 0.4419 0.026 Uiso 1 1 calc R U . . . C9 C 0.2131(3) 1.0467(3) 0.37915(17) 0.0222(7) Uani 1 1 d . . . . . H9 H 0.1886 1.1112 0.3431 0.027 Uiso 1 1 calc R U . . . C10 C 0.1559(2) 0.9318(3) 0.37303(16) 0.0190(7) Uani 1 1 d . . . . . H10 H 0.0929 0.9168 0.3323 0.023 Uiso 1 1 calc R U . . . C11 C 0.1910(2) 0.8386(3) 0.42660(15) 0.0143(6) Uani 1 1 d . . . . . H11 H 0.1515 0.7600 0.4224 0.017 Uiso 1 1 calc R U . . . C12 C 0.5993(2) 0.5936(3) 0.61503(14) 0.0107(6) Uani 1 1 d . . . . . C13 C 0.6702(2) 0.5978(3) 0.68597(16) 0.0157(6) Uani 1 1 d . . . . . H13 H 0.6411 0.6092 0.7249 0.019 Uiso 1 1 calc R U . . . C14 C 0.7829(3) 0.5856(3) 0.69990(17) 0.0219(7) Uani 1 1 d . . . . . H14 H 0.8308 0.5888 0.7483 0.026 Uiso 1 1 calc R U . . . C15 C 0.8254(2) 0.5688(3) 0.64355(19) 0.0242(7) Uani 1 1 d . . . . . H15 H 0.9026 0.5595 0.6532 0.029 Uiso 1 1 calc R U . . . C16 C 0.7559(2) 0.5654(3) 0.57258(17) 0.0206(7) Uani 1 1 d . . . . . H16 H 0.7854 0.5537 0.5338 0.025 Uiso 1 1 calc R U . . . C17 C 0.6436(2) 0.5791(3) 0.55857(15) 0.0139(6) Uani 1 1 d . . . . . H17 H 0.5963 0.5786 0.5100 0.017 Uiso 1 1 calc R U . . . C18 C 0.5899(2) 0.2959(3) 0.64602(17) 0.0202(7) Uani 1 1 d . . . . . H18A H 0.5737 0.3019 0.5934 0.030 Uiso 1 1 calc R U . . . H18B H 0.6033 0.2058 0.6611 0.030 Uiso 1 1 calc R U . . . H18C H 0.6554 0.3472 0.6700 0.030 Uiso 1 1 calc R U . . . C19 C 0.5060(3) 0.3709(3) 0.77162(15) 0.0223(7) Uani 1 1 d . . . . . H19A H 0.4409 0.3988 0.7841 0.033 Uiso 1 1 calc R U . . . H19B H 0.5652 0.4339 0.7898 0.033 Uiso 1 1 calc R U . . . H19C H 0.5303 0.2868 0.7936 0.033 Uiso 1 1 calc R U . . . C20 C 0.3580(2) 0.2381(3) 0.63427(16) 0.0183(7) Uani 1 1 d . . . . . H20A H 0.3284 0.2483 0.5816 0.028 Uiso 1 1 calc R U . . . H20B H 0.2993 0.2524 0.6559 0.028 Uiso 1 1 calc R U . . . H20C H 0.3874 0.1509 0.6457 0.028 Uiso 1 1 calc R U . . . C21 C 0.1157(3) 0.7738(3) 0.67998(15) 0.0210(7) Uani 1 1 d . . . . . H21A H 0.0557 0.8259 0.6866 0.031 Uiso 1 1 calc R U . . . H21B H 0.1859 0.8025 0.7139 0.031 Uiso 1 1 calc R U . . . H21C H 0.1037 0.6831 0.6892 0.031 Uiso 1 1 calc R U . . . C22 C -0.0057(2) 0.7180(3) 0.52101(16) 0.0191(7) Uani 1 1 d . . . . . H22A H -0.0063 0.7339 0.4712 0.029 Uiso 1 1 calc R U . . . H22B H -0.0716 0.7560 0.5283 0.029 Uiso 1 1 calc R U . . . H22C H -0.0050 0.6251 0.5297 0.029 Uiso 1 1 calc R U . . . C23 C 0.1290(2) 0.9691(3) 0.57191(17) 0.0195(7) Uani 1 1 d . . . . . H23A H 0.1187 0.9870 0.5207 0.029 Uiso 1 1 calc R U . . . H23B H 0.2016 0.9999 0.6013 0.029 Uiso 1 1 calc R U . . . H23C H 0.0718 1.0134 0.5867 0.029 Uiso 1 1 calc R U . . . Si1 Si 0.47082(6) 0.35814(7) 0.67160(4) 0.01222(16) Uani 1 1 d . . . . . Si2 Si 0.11922(6) 0.79248(7) 0.58516(4) 0.01176(16) Uani 1 1 d . . . . . Cl1 Cl 0.04577(6) 0.33012(7) 0.69469(4) 0.01922(16) Uani 1 1 d . . . . . Au1 Au 0.17170(2) 0.45053(2) 0.66304(2) 0.01197(4) Uani 1 1 d . . . . . P1 P 0.28798(6) 0.56757(7) 0.62602(4) 0.01061(15) 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 C1 0.0126(14) 0.0088(14) 0.0072(13) -0.0035(11) 0.0020(11) -0.0009(11) C2 0.0112(14) 0.0112(14) 0.0062(13) -0.0026(11) 0.0021(11) -0.0003(11) C3 0.0117(14) 0.0108(14) 0.0103(13) -0.0013(11) 0.0067(11) -0.0019(11) C4 0.0118(14) 0.0080(13) 0.0058(12) -0.0023(11) 0.0007(11) -0.0015(11) C5 0.0105(13) 0.0089(14) 0.0085(13) -0.0023(11) 0.0014(11) -0.0011(11) C6 0.0106(14) 0.0118(14) 0.0121(13) -0.0003(12) 0.0063(11) 0.0027(11) C7 0.0134(15) 0.0146(16) 0.0200(15) -0.0001(12) 0.0049(12) -0.0012(12) C8 0.0217(17) 0.0128(16) 0.0309(18) 0.0061(14) 0.0089(14) -0.0020(13) C9 0.0256(17) 0.0191(16) 0.0230(16) 0.0111(14) 0.0094(14) 0.0066(14) C10 0.0164(15) 0.0240(17) 0.0148(15) 0.0038(13) 0.0024(12) 0.0028(13) C11 0.0144(14) 0.0134(15) 0.0167(14) 0.0008(12) 0.0070(12) -0.0016(12) C12 0.0122(14) 0.0059(13) 0.0133(14) 0.0003(11) 0.0029(12) -0.0001(11) C13 0.0167(16) 0.0138(14) 0.0157(14) 0.0005(12) 0.0036(13) 0.0000(12) C14 0.0178(16) 0.0148(16) 0.0247(17) 0.0014(13) -0.0054(14) -0.0022(12) C15 0.0099(15) 0.0175(17) 0.045(2) 0.0006(15) 0.0075(15) 0.0012(12) C16 0.0184(16) 0.0180(16) 0.0307(17) -0.0025(14) 0.0153(14) -0.0011(13) C17 0.0147(15) 0.0098(15) 0.0174(15) -0.0022(12) 0.0052(12) -0.0012(11) C18 0.0218(16) 0.0128(15) 0.0270(17) 0.0011(13) 0.0089(14) 0.0037(13) C19 0.0339(19) 0.0162(16) 0.0144(15) 0.0023(13) 0.0043(14) 0.0013(14) C20 0.0225(16) 0.0105(15) 0.0209(16) 0.0008(13) 0.0053(13) 0.0008(12) C21 0.0243(17) 0.0241(17) 0.0175(15) -0.0018(13) 0.0109(13) 0.0050(14) C22 0.0106(15) 0.0236(17) 0.0226(16) 0.0005(13) 0.0047(13) -0.0007(13) C23 0.0165(15) 0.0172(17) 0.0262(17) -0.0014(13) 0.0088(13) 0.0032(12) Si1 0.0157(4) 0.0092(4) 0.0115(4) 0.0022(3) 0.0039(3) 0.0010(3) Si2 0.0090(4) 0.0129(4) 0.0137(4) 0.0003(3) 0.0040(3) 0.0005(3) Cl1 0.0149(4) 0.0221(4) 0.0220(4) 0.0058(3) 0.0076(3) -0.0047(3) Au1 0.01078(6) 0.01305(6) 0.01300(6) 0.00296(5) 0.00505(4) -0.00104(5) P1 0.0107(3) 0.0100(4) 0.0119(3) 0.0020(3) 0.0046(3) -0.0002(3) _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 C1 C2 1.410(4) . ? C1 P1 1.722(3) . ? C1 Si1 1.914(3) . ? C2 C3 1.399(4) . ? C2 C12 1.490(4) . ? C3 C4 1.401(4) . ? C3 H3 0.9500 . ? C4 C5 1.411(4) . ? C4 C6 1.489(4) . ? C5 P1 1.721(3) . ? C5 Si2 1.915(3) . ? C6 C7 1.394(4) . ? C6 C11 1.394(4) . ? C7 C8 1.387(4) . ? C7 H7 0.9500 . ? C8 C9 1.386(4) . ? C8 H8 0.9500 . ? C9 C10 1.385(4) . ? C9 H9 0.9500 . ? C10 C11 1.391(4) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C17 1.392(4) . ? C12 C13 1.396(4) . ? C13 C14 1.387(4) . ? C13 H13 0.9500 . ? C14 C15 1.378(5) . ? C14 H14 0.9500 . ? C15 C16 1.390(4) . ? C15 H15 0.9500 . ? C16 C17 1.383(4) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 Si1 1.859(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 Si1 1.860(3) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 Si1 1.873(3) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 Si2 1.869(3) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 Si2 1.861(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 Si2 1.863(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? Cl1 Au1 2.2707(7) . ? Au1 P1 2.2083(7) . ? 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 C1 P1 116.4(2) . . ? C2 C1 Si1 125.8(2) . . ? P1 C1 Si1 117.72(15) . . ? C3 C2 C1 123.0(2) . . ? C3 C2 C12 116.3(2) . . ? C1 C2 C12 120.6(2) . . ? C2 C3 C4 127.1(2) . . ? C2 C3 H3 116.4 . . ? C4 C3 H3 116.4 . . ? C3 C4 C5 122.9(2) . . ? C3 C4 C6 116.6(2) . . ? C5 C4 C6 120.5(2) . . ? C4 C5 P1 116.5(2) . . ? C4 C5 Si2 125.6(2) . . ? P1 C5 Si2 117.59(15) . . ? C7 C6 C11 119.0(3) . . ? C7 C6 C4 121.4(2) . . ? C11 C6 C4 119.6(2) . . ? C8 C7 C6 120.1(3) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C9 C8 C7 120.5(3) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 119.9(3) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 119.8(3) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C6 120.7(3) . . ? C10 C11 H11 119.7 . . ? C6 C11 H11 119.7 . . ? C17 C12 C13 119.0(3) . . ? C17 C12 C2 121.3(2) . . ? C13 C12 C2 119.7(2) . . ? C14 C13 C12 120.3(3) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C15 C14 C13 120.0(3) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.3(3) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 119.8(3) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C12 120.6(3) . . ? C16 C17 H17 119.7 . . ? C12 C17 H17 119.7 . . ? Si1 C18 H18A 109.5 . . ? Si1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si1 C19 H19A 109.5 . . ? Si1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si1 C20 H20A 109.5 . . ? Si1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si2 C21 H21A 109.5 . . ? Si2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si2 C22 H22A 109.5 . . ? Si2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si2 C23 H23A 109.5 . . ? Si2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C18 Si1 C19 110.72(14) . . ? C18 Si1 C20 105.10(14) . . ? C19 Si1 C20 111.02(14) . . ? C18 Si1 C1 113.64(13) . . ? C19 Si1 C1 108.25(13) . . ? C20 Si1 C1 108.08(12) . . ? C22 Si2 C23 113.39(14) . . ? C22 Si2 C21 109.79(14) . . ? C23 Si2 C21 105.20(14) . . ? C22 Si2 C5 109.87(12) . . ? C23 Si2 C5 110.22(13) . . ? C21 Si2 C5 108.15(13) . . ? P1 Au1 Cl1 176.82(3) . . ? C5 P1 C1 111.97(13) . . ? C5 P1 Au1 122.01(9) . . ? C1 P1 Au1 125.52(9) . . ? 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 P1 C1 C2 C3 -13.1(3) . . . . ? Si1 C1 C2 C3 164.6(2) . . . . ? P1 C1 C2 C12 167.4(2) . . . . ? Si1 C1 C2 C12 -14.9(4) . . . . ? C1 C2 C3 C4 8.2(4) . . . . ? C12 C2 C3 C4 -172.3(3) . . . . ? C2 C3 C4 C5 7.3(4) . . . . ? C2 C3 C4 C6 -172.6(2) . . . . ? C3 C4 C5 P1 -13.8(3) . . . . ? C6 C4 C5 P1 166.09(19) . . . . ? C3 C4 C5 Si2 159.5(2) . . . . ? C6 C4 C5 Si2 -20.6(4) . . . . ? C3 C4 C6 C7 -54.1(4) . . . . ? C5 C4 C6 C7 126.0(3) . . . . ? C3 C4 C6 C11 123.3(3) . . . . ? C5 C4 C6 C11 -56.6(4) . . . . ? C11 C6 C7 C8 2.1(4) . . . . ? C4 C6 C7 C8 179.5(3) . . . . ? C6 C7 C8 C9 -1.3(4) . . . . ? C7 C8 C9 C10 -0.4(5) . . . . ? C8 C9 C10 C11 1.1(5) . . . . ? C9 C10 C11 C6 -0.2(4) . . . . ? C7 C6 C11 C10 -1.4(4) . . . . ? C4 C6 C11 C10 -178.8(3) . . . . ? C3 C2 C12 C17 -57.5(3) . . . . ? C1 C2 C12 C17 122.0(3) . . . . ? C3 C2 C12 C13 120.1(3) . . . . ? C1 C2 C12 C13 -60.4(4) . . . . ? C17 C12 C13 C14 -1.1(4) . . . . ? C2 C12 C13 C14 -178.8(3) . . . . ? C12 C13 C14 C15 -0.2(4) . . . . ? C13 C14 C15 C16 0.7(5) . . . . ? C14 C15 C16 C17 0.0(4) . . . . ? C15 C16 C17 C12 -1.3(4) . . . . ? C13 C12 C17 C16 1.8(4) . . . . ? C2 C12 C17 C16 179.5(3) . . . . ? C4 C5 P1 C1 7.3(2) . . . . ? Si2 C5 P1 C1 -166.53(14) . . . . ? C4 C5 P1 Au1 -164.96(16) . . . . ? Si2 C5 P1 Au1 21.17(19) . . . . ? C2 C1 P1 C5 5.4(2) . . . . ? Si1 C1 P1 C5 -172.53(14) . . . . ? C2 C1 P1 Au1 177.33(15) . . . . ? Si1 C1 P1 Au1 -0.6(2) . . . . ? _refine_diff_density_max 0.433 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.093 _shelx_res_file ; MR251_a.res created by SHELXL-2014/7 TITL MR251_a.res in P2(1)/c REM Old TITL MR251 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.053, Rweak 0.004, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C23 Si2 Cl2 Au CELL 0.71073 12.7877 10.3909 19.4507 90.000 108.1687 90.000 ZERR 4.000 0.0003 0.0002 0.0004 0.0000 0.0007 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H SI CL AU P UNIT 92 116 8 4 4 4 TEMP -173.160 SIZE 0.02 0.13 0.13 L.S. 30 BOND $H acta conf LIST 6 FMAP 2 PLAN 20 WGHT 0.016500 1.106800 FVAR 0.23441 C1 1 0.419545 0.522627 0.630460 11.00000 0.01260 0.00880 = 0.00717 -0.00351 0.00203 -0.00088 C2 1 0.478629 0.609522 0.600890 11.00000 0.01120 0.01124 = 0.00625 -0.00263 0.00206 -0.00029 C3 1 0.429158 0.713260 0.556917 11.00000 0.01168 0.01077 = 0.01026 -0.00126 0.00667 -0.00192 AFIX 43 H3 2 0.473960 0.759156 0.534462 11.00000 -1.20000 AFIX 0 C4 1 0.320752 0.756874 0.542373 11.00000 0.01181 0.00797 = 0.00580 -0.00229 0.00067 -0.00149 C5 1 0.248425 0.707868 0.577935 11.00000 0.01046 0.00892 = 0.00852 -0.00232 0.00136 -0.00110 C6 1 0.283637 0.859290 0.486461 11.00000 0.01055 0.01185 = 0.01209 -0.00034 0.00629 0.00271 C7 1 0.342160 0.973873 0.491109 11.00000 0.01341 0.01465 = 0.02003 -0.00011 0.00491 -0.00124 AFIX 43 H7 2 0.406849 0.988048 0.530739 11.00000 -1.20000 AFIX 0 C8 1 0.306108 1.067246 0.437968 11.00000 0.02172 0.01284 = 0.03094 0.00611 0.00889 -0.00204 AFIX 43 H8 2 0.345475 1.145864 0.441936 11.00000 -1.20000 AFIX 0 C9 1 0.213117 1.046691 0.379154 11.00000 0.02560 0.01912 = 0.02303 0.01114 0.00939 0.00663 AFIX 43 H9 2 0.188627 1.111232 0.343106 11.00000 -1.20000 AFIX 0 C10 1 0.155928 0.931815 0.373029 11.00000 0.01642 0.02399 = 0.01477 0.00379 0.00241 0.00280 AFIX 43 H10 2 0.092906 0.916769 0.332341 11.00000 -1.20000 AFIX 0 C11 1 0.191023 0.838598 0.426599 11.00000 0.01438 0.01339 = 0.01668 0.00078 0.00701 -0.00161 AFIX 43 H11 2 0.151512 0.760038 0.422373 11.00000 -1.20000 AFIX 0 C12 1 0.599313 0.593570 0.615031 11.00000 0.01217 0.00587 = 0.01329 0.00030 0.00286 -0.00007 C13 1 0.670198 0.597842 0.685972 11.00000 0.01670 0.01383 = 0.01572 0.00053 0.00362 -0.00004 AFIX 43 H13 2 0.641096 0.609195 0.724931 11.00000 -1.20000 AFIX 0 C14 1 0.782939 0.585595 0.699896 11.00000 0.01777 0.01483 = 0.02468 0.00140 -0.00538 -0.00222 AFIX 43 H14 2 0.830844 0.588799 0.748279 11.00000 -1.20000 AFIX 0 C15 1 0.825424 0.568784 0.643547 11.00000 0.00992 0.01753 = 0.04463 0.00060 0.00754 0.00122 AFIX 43 H15 2 0.902586 0.559462 0.653248 11.00000 -1.20000 AFIX 0 C16 1 0.755913 0.565401 0.572579 11.00000 0.01835 0.01798 = 0.03075 -0.00249 0.01526 -0.00113 AFIX 43 H16 2 0.785431 0.553740 0.533834 11.00000 -1.20000 AFIX 0 C17 1 0.643610 0.579072 0.558570 11.00000 0.01473 0.00977 = 0.01743 -0.00222 0.00523 -0.00123 AFIX 43 H17 2 0.596289 0.578563 0.509990 11.00000 -1.20000 AFIX 0 C18 1 0.589869 0.295915 0.646016 11.00000 0.02176 0.01283 = 0.02695 0.00109 0.00885 0.00371 AFIX 137 H18A 2 0.573694 0.301869 0.593442 11.00000 -1.50000 H18B 2 0.603279 0.205834 0.661118 11.00000 -1.50000 H18C 2 0.655396 0.347237 0.670002 11.00000 -1.50000 AFIX 0 C19 1 0.505980 0.370899 0.771622 11.00000 0.03394 0.01623 = 0.01437 0.00234 0.00425 0.00127 AFIX 137 H19A 2 0.440945 0.398751 0.784112 11.00000 -1.50000 H19B 2 0.565230 0.433874 0.789843 11.00000 -1.50000 H19C 2 0.530289 0.286797 0.793615 11.00000 -1.50000 AFIX 0 C20 1 0.358042 0.238139 0.634267 11.00000 0.02254 0.01052 = 0.02094 0.00082 0.00530 0.00075 AFIX 137 H20A 2 0.328410 0.248302 0.581647 11.00000 -1.50000 H20B 2 0.299292 0.252438 0.655888 11.00000 -1.50000 H20C 2 0.387421 0.150898 0.645735 11.00000 -1.50000 AFIX 0 C21 1 0.115692 0.773777 0.679978 11.00000 0.02426 0.02414 = 0.01751 -0.00176 0.01088 0.00501 AFIX 137 H21A 2 0.055689 0.825889 0.686616 11.00000 -1.50000 H21B 2 0.185876 0.802531 0.713873 11.00000 -1.50000 H21C 2 0.103663 0.683105 0.689165 11.00000 -1.50000 AFIX 0 C22 1 -0.005726 0.718048 0.521012 11.00000 0.01061 0.02361 = 0.02262 0.00045 0.00471 -0.00066 AFIX 137 H22A 2 -0.006325 0.733875 0.471221 11.00000 -1.50000 H22B 2 -0.071649 0.755965 0.528293 11.00000 -1.50000 H22C 2 -0.004986 0.625117 0.529745 11.00000 -1.50000 AFIX 0 C23 1 0.128957 0.969117 0.571909 11.00000 0.01651 0.01716 = 0.02616 -0.00140 0.00875 0.00324 AFIX 137 H23A 2 0.118654 0.986964 0.520744 11.00000 -1.50000 H23B 2 0.201566 0.999939 0.601294 11.00000 -1.50000 H23C 2 0.071776 1.013364 0.586719 11.00000 -1.50000 AFIX 0 SI1 3 0.470823 0.358137 0.671596 11.00000 0.01571 0.00922 = 0.01150 0.00222 0.00388 0.00099 SI2 3 0.119217 0.792477 0.585163 11.00000 0.00899 0.01292 = 0.01365 0.00027 0.00396 0.00050 CL1 4 0.045772 0.330123 0.694693 11.00000 0.01486 0.02212 = 0.02196 0.00581 0.00757 -0.00475 AU1 5 0.171705 0.450533 0.663045 11.00000 0.01078 0.01305 = 0.01300 0.00296 0.00505 -0.00104 P1 6 0.287980 0.567568 0.626015 11.00000 0.01074 0.01001 = 0.01186 0.00198 0.00464 -0.00018 HKLF 4 REM MR251_a.res in P2(1)/c REM R1 = 0.0184 for 4164 Fo > 4sig(Fo) and 0.0249 for all 4687 data REM 259 parameters refined using 0 restraints END WGHT 0.0164 1.1272 REM Highest difference peak 0.433, deepest hole -0.648, 1-sigma level 0.093 Q1 1 0.2607 0.6404 0.6046 11.00000 0.05 0.43 Q2 1 0.2966 0.8162 0.5221 11.00000 0.05 0.40 Q3 1 0.3947 0.3036 0.6534 11.00000 0.05 0.39 Q4 1 0.3434 1.0080 0.4512 11.00000 0.05 0.39 Q5 1 0.1828 0.7388 0.5713 11.00000 0.05 0.39 Q6 1 0.2416 0.8506 0.4538 11.00000 0.05 0.39 Q7 1 0.1838 0.9940 0.3822 11.00000 0.05 0.38 Q8 1 0.5338 0.5446 0.4979 11.00000 0.05 0.38 Q9 1 0.3016 0.9198 0.4938 11.00000 0.05 0.38 Q10 1 0.0585 0.7589 0.5440 11.00000 0.05 0.35 Q11 1 0.3563 0.5379 0.6246 11.00000 0.05 0.35 Q12 1 0.5644 0.0594 0.6501 11.00000 0.05 0.33 Q13 1 0.4432 0.4541 0.6582 11.00000 0.05 0.33 Q14 1 0.2619 1.0427 0.4049 11.00000 0.05 0.32 Q15 1 0.3199 0.1670 0.5205 11.00000 0.05 0.32 Q16 1 0.1427 1.1094 0.2951 11.00000 0.05 0.32 Q17 1 0.2510 0.5486 0.6857 11.00000 0.05 0.31 Q18 1 0.1185 0.5207 0.6588 11.00000 0.05 0.31 Q19 1 0.2363 0.6582 0.5536 11.00000 0.05 0.31 Q20 1 0.6325 0.4895 0.8461 11.00000 0.05 0.31 ; _shelx_res_checksum 55395 _shelx_hkl_file ; 2 0 0 1845.52 48.50 2 0 0 1919.51 47.00 -2 0 0 1748.43 47.20 -2 0 0 1823.22 47.90 -2 0 0 1835.92 49.10 3 0 0 4112.69 106.39 3 0 0 4166.88 107.49 -3 0 0 4131.09 108.29 -3 0 0 4150.08 106.59 3 0 0 4173.18 104.99 4 0 0 530.75 16.50 4 0 0 551.64 19.50 4 0 0 573.34 18.20 -4 0 0 569.24 20.60 -4 0 0 570.24 18.70 5 0 0 654.73 23.40 5 0 0 653.83 21.70 -5 0 0 667.33 22.50 -5 0 0 684.23 25.10 6 0 0 3583.24 96.89 6 0 0 3670.43 99.59 -6 0 0 3655.13 101.79 -6 0 0 3693.03 97.99 -7 0 0 455.25 23.40 -7 0 0 468.95 20.10 7 0 0 476.15 21.50 7 0 0 432.46 18.00 -8 0 0 1085.19 41.60 8 0 0 1039.80 34.70 -8 0 0 1099.09 37.20 8 0 0 1139.59 39.60 -9 0 0 1890.41 56.79 9 0 0 1760.52 53.09 -9 0 0 1750.92 61.59 9 0 0 1779.22 58.89 -10 0 0 33.50 14.50 -10 0 0 44.90 11.20 10 0 0 48.90 9.20 10 0 0 23.40 11.80 -11 0 0 500.95 34.70 11 0 0 463.75 31.30 11 0 0 517.45 23.20 -12 0 0 482.65 29.90 12 0 0 447.56 22.70 12 0 0 470.85 35.10 -12 0 0 534.75 39.20 -13 0 0 9.90 18.00 -13 0 0 6.90 15.30 13 0 0 13.80 18.80 14 0 0 692.13 49.50 -14 0 0 779.82 44.00 -14 0 0 594.94 52.09 1 -1 0 10.80 2.60 -1 -1 0 8.90 2.40 -1 -1 0 9.50 1.80 1 1 0 9.10 2.90 1 1 0 10.50 2.10 1 1 0 11.20 2.00 -1 1 0 9.50 2.30 -2 -1 0 49.30 4.80 -2 -1 0 49.60 5.90 2 -1 0 47.80 5.10 -2 -1 0 46.60 5.00 -2 -1 0 46.10 4.00 2 1 0 49.60 5.10 2 1 0 47.80 4.80 -2 1 0 42.00 5.00 2 1 0 47.10 5.40 -3 -1 0 1.10 2.90 -3 -1 0 0.40 2.80 3 -1 0 -1.10 2.80 -3 -1 0 -0.70 2.60 3 1 0 -3.30 3.00 3 1 0 5.30 3.00 -3 1 0 0.50 3.00 3 1 0 0.40 2.70 3 1 0 1.50 2.00 4 -1 0 80.19 7.20 -4 -1 0 67.99 7.80 -4 -1 0 76.39 7.80 -4 -1 0 73.49 6.60 4 1 0 78.89 7.70 4 1 0 83.49 8.40 4 1 0 77.39 6.70 4 1 0 78.09 5.70 -4 1 0 80.19 7.30 5 -1 0 15.20 4.90 -5 -1 0 26.20 5.30 -5 -1 0 23.70 6.30 5 1 0 25.70 6.00 5 1 0 27.00 6.70 5 1 0 24.60 4.60 -5 1 0 14.10 5.10 5 1 0 26.90 4.40 -6 -1 0 906.71 33.70 -6 -1 0 945.11 30.70 6 -1 0 988.30 31.30 6 1 0 929.81 28.60 -6 1 0 983.90 31.70 6 1 0 938.81 32.70 -6 1 0 947.21 34.80 6 1 0 975.00 29.30 -7 -1 0 1129.59 36.10 7 -1 0 1098.69 36.00 7 -1 0 1096.99 38.10 7 1 0 1109.49 38.30 -7 1 0 1104.69 40.70 7 1 0 1159.58 33.80 -7 1 0 1073.79 36.60 7 1 0 1106.89 33.30 -8 -1 0 26.00 8.50 8 -1 0 36.60 8.30 -8 -1 0 50.29 9.00 8 -1 0 33.60 8.50 8 1 0 56.49 10.20 -8 1 0 31.10 8.30 8 1 0 38.90 6.20 -8 1 0 32.40 11.20 8 1 0 35.60 6.40 -9 -1 0 28.80 8.80 9 -1 0 28.20 8.20 -9 -1 0 29.10 10.80 9 -1 0 36.70 10.30 9 1 0 28.20 6.50 9 1 0 21.50 9.80 -9 1 0 31.10 9.00 -9 1 0 34.90 12.30 -10 -1 0 360.66 27.50 -10 -1 0 376.96 22.40 10 -1 0 354.36 25.60 10 -1 0 364.86 20.80 10 1 0 389.66 17.30 -10 1 0 362.46 23.50 -10 1 0 363.06 29.20 10 1 0 385.86 26.40 11 -1 0 110.19 14.10 11 -1 0 144.29 20.10 -11 -1 0 122.09 15.50 -11 -1 0 123.99 20.70 -11 1 0 106.09 16.20 11 1 0 131.19 19.10 -11 1 0 104.99 19.40 -12 -1 0 22.80 16.00 12 -1 0 6.70 11.10 -12 -1 0 13.60 12.70 12 -1 0 7.30 16.10 -12 1 0 25.20 17.80 -12 1 0 -3.20 12.80 12 1 0 -8.80 14.80 -13 -1 0 119.89 23.70 13 -1 0 128.19 24.70 -13 -1 0 139.49 19.80 13 -1 0 118.29 15.90 -13 1 0 130.99 20.40 13 1 0 140.39 23.30 -13 1 0 115.89 28.60 -14 -1 0 54.39 25.20 14 -1 0 28.90 23.10 -14 -1 0 60.99 20.20 -14 1 0 24.30 23.90 -14 1 0 15.40 20.30 14 1 0 70.49 24.50 0 -2 0 2049.49 53.29 0 2 0 2064.49 53.39 0 2 0 2030.00 53.29 0 2 0 1910.51 55.79 1 -2 0 181.58 8.50 -1 -2 0 177.98 7.70 -1 -2 0 159.98 7.80 -1 -2 0 163.08 8.10 -1 2 0 175.98 9.60 -1 2 0 189.58 8.90 1 2 0 158.78 8.00 1 2 0 174.18 10.50 2 -2 0 3306.87 87.39 -2 -2 0 3257.47 85.59 -2 -2 0 3296.07 85.99 2 2 0 3327.27 85.89 -2 2 0 3033.00 86.69 2 2 0 3287.27 85.49 -2 2 0 3144.49 85.39 2 2 0 3423.56 88.59 -3 -2 0 2959.70 80.69 -3 -2 0 3025.00 81.39 -3 -2 0 2978.10 79.19 3 -2 0 2896.21 81.69 3 2 0 2919.41 80.59 3 2 0 3081.59 81.39 3 2 0 3151.18 82.99 -3 2 0 3164.08 82.69 -4 -2 0 262.07 11.80 4 -2 0 262.97 13.50 -4 -2 0 268.37 13.70 -4 -2 0 249.58 13.10 4 2 0 281.57 13.80 4 2 0 266.37 13.00 4 2 0 268.17 13.80 -4 2 0 248.88 13.80 -4 2 0 242.48 9.20 5 -2 0 1014.70 33.50 -5 -2 0 997.10 34.30 -5 -2 0 1023.00 31.60 5 2 0 1009.30 34.20 5 2 0 1100.19 33.70 5 2 0 990.90 33.30 -5 2 0 987.40 33.40 6 -2 0 2101.99 60.09 -6 -2 0 2025.30 60.39 -6 -2 0 1926.31 61.19 -6 -2 0 1990.80 57.79 6 2 0 2054.29 61.39 6 2 0 1991.70 60.19 -6 2 0 2073.69 59.99 6 2 0 2124.59 59.09 7 -2 0 145.59 13.30 -7 -2 0 159.78 15.30 -7 -2 0 134.19 12.30 -7 2 0 137.69 14.00 7 2 0 170.08 15.10 7 2 0 150.48 14.20 7 2 0 145.59 11.40 8 -2 0 1152.68 38.70 -8 -2 0 1038.90 40.80 -8 -2 0 1058.49 36.40 -8 2 0 1107.69 38.70 -8 2 0 1066.89 43.10 8 2 0 1043.00 39.30 8 2 0 1063.99 35.30 9 -2 0 1615.24 54.79 -9 -2 0 1523.05 56.29 9 -2 0 1686.43 52.79 -9 -2 0 1604.34 51.09 9 2 0 1599.64 49.20 -9 2 0 1638.64 53.79 9 2 0 1559.84 54.79 -9 2 0 1658.83 59.79 10 -2 0 17.10 10.90 10 -2 0 20.80 12.50 -10 -2 0 35.90 14.20 -10 -2 0 33.40 10.10 -10 2 0 16.70 12.90 10 2 0 21.50 7.70 10 2 0 6.50 10.30 -11 -2 0 691.13 32.20 11 -2 0 728.33 36.50 -11 -2 0 627.94 37.50 11 -2 0 654.73 32.60 -11 2 0 729.53 35.50 11 2 0 667.03 36.80 -11 2 0 666.53 42.00 -12 -2 0 804.12 45.30 12 -2 0 803.52 37.10 12 -2 0 773.72 42.20 -12 -2 0 822.02 37.00 12 2 0 770.32 48.40 -12 2 0 845.72 49.20 -12 2 0 803.92 40.30 -13 -2 0 74.59 17.40 13 -2 0 5.50 20.20 13 -2 0 62.39 17.10 -13 -2 0 87.79 21.30 -13 2 0 77.59 20.50 13 2 0 75.29 20.70 -13 2 0 75.49 26.00 -14 -2 0 126.69 28.50 14 -2 0 168.68 21.80 -14 -2 0 114.19 20.90 14 -2 0 176.78 31.00 -14 2 0 144.29 24.90 14 2 0 128.79 25.70 -14 2 0 130.99 31.50 0 -3 0 3.10 3.10 0 3 0 4.60 5.10 0 3 0 0.20 2.80 0 3 0 -0.30 3.00 -1 -3 0 4512.25 115.59 -1 -3 0 4498.05 116.09 -1 -3 0 4489.15 115.69 1 -3 0 4432.36 116.29 -1 3 0 4662.33 116.99 1 3 0 4491.65 116.09 1 3 0 4488.25 115.39 -1 3 0 4297.77 118.69 1 3 0 4213.58 119.89 2 -3 0 1858.81 52.89 -2 -3 0 1846.62 51.09 -2 -3 0 1848.22 50.19 -2 -3 0 1855.71 51.49 2 3 0 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685.23 47.50 -4 1 23 775.42 44.70 4 1 -23 719.83 32.50 -3 -1 23 37.20 20.90 -3 -1 23 36.30 17.90 3 -1 -23 47.80 18.10 3 -1 -23 2.40 15.50 3 1 -23 60.29 17.90 -3 1 23 21.70 19.80 3 1 -23 50.39 15.00 -3 1 23 -11.50 20.60 2 -1 -23 467.65 36.30 2 -1 -23 513.65 41.60 -2 -1 23 500.95 45.00 -2 -1 23 423.76 46.80 2 1 -23 553.24 36.10 -2 1 23 460.35 40.20 2 1 -23 465.85 34.20 -2 1 23 534.85 46.60 -7 -2 23 -2.40 17.30 -7 -2 23 28.60 14.30 -7 2 23 9.50 21.10 -7 2 23 43.80 22.20 -6 -2 23 126.69 25.40 6 -2 -23 147.59 16.90 6 -2 -23 130.89 18.20 -6 -2 23 109.79 16.30 -6 2 23 146.29 25.40 -6 2 23 86.29 22.60 5 -2 -23 44.80 17.10 5 -2 -23 58.09 15.50 -5 -2 23 40.60 13.80 -5 -2 23 52.29 20.30 -5 2 23 50.99 22.40 -5 2 23 89.39 23.50 -4 -2 23 175.18 26.70 4 -2 -23 192.78 22.00 4 -2 -23 194.58 22.70 -4 -2 23 179.28 22.90 -4 2 23 218.68 28.10 4 2 -23 168.48 18.90 -4 2 23 233.78 30.30 4 2 -23 194.58 19.70 -3 -2 23 102.99 24.20 -3 -2 23 169.98 22.20 3 -2 -23 139.49 22.20 -3 2 23 130.29 25.70 3 2 -23 157.98 18.40 3 2 -23 147.29 22.20 -3 2 23 213.28 31.60 -2 -2 23 30.50 14.30 2 -2 -23 -18.40 29.50 2 -2 -23 43.90 19.50 -2 -2 23 14.30 21.40 -2 2 23 43.60 22.40 2 2 -23 49.70 17.70 2 2 -23 78.89 21.50 -6 3 23 59.89 22.40 -5 -3 23 160.28 17.30 5 -3 -23 154.08 22.70 5 -3 -23 182.38 21.70 -5 -3 23 148.69 25.60 -5 3 23 159.68 28.20 -5 3 23 192.38 30.00 -4 -3 23 79.89 11.60 -4 -3 23 74.59 23.20 4 -3 -23 85.09 21.40 -4 3 23 57.79 23.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 72226 #============================================================================== _publ_requested_journal '??????' _publ_contact_author ; Prof. Dr.Christian M\"uller Freie Universit\"at Berlin Institut f\"ur Chemie und Biochemie Anorganische Chemie Fabeckstr. 34-36 14195 Berlin Germany ; _publ_contact_letter ; ; _publ_requested_coeditor_name ? _publ_contact_author_phone '+49/(0)3083854004' _publ_contact_author_fax '+49/(0)3083852440' _publ_contact_author_email c.mueller@fu-berlin.de loop_ _publ_author_name _publ_author_address 'M\"uller, Christian' ; Freie Universit\"at Berlin Institut f\"ur Chemie und Biochemie Anorganische Chemie Fabeckstr. 34-36 14195 Berlin Germany ; 'Rigo, Massimo' ; Freie Universit\"at Berlin Institut f\"ur Chemie und Biochemie Anorganische Chemie Fabeckstr. 34-36 14195 Berlin Germany ; 'Weber, Manuela' ; Freie Universit\"at Berlin Institut f\"ur Chemie und Biochemie Anorganische Chemie Fabeckstr. 34-36 14195 Berlin Germany ; _publ_section_title ; ... see the published paper. ; _publ_section_abstract ; ... and following paragraphs: see the published paper. ; _publ_section_experimental ; ; _publ_section_comment ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; #END====================================================