data_MR344_2_sq _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 'C29 H21 Au Cl P' _chemical_formula_weight 632.84 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' 'P' 'P' 0.1023 0.0942 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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' _cell_length_a 10.4332(2) _cell_length_b 15.2583(3) _cell_length_c 15.9246(4) _cell_angle_alpha 98.9170(8) _cell_angle_beta 98.1137(8) _cell_angle_gamma 109.0312(8) _cell_volume 2317.15(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9870 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 25.08 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.814 _exptl_crystal_F_000 1224 _exptl_transmission_factor_min 0.6319 _exptl_transmission_factor_max 0.7452 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 6.548 _shelx_estimated_absorpt_T_min 0.354 _shelx_estimated_absorpt_T_max 0.780 _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 31635 _diffrn_reflns_av_unetI/netI 0.0364 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.248 _diffrn_reflns_theta_max 25.091 _diffrn_reflns_theta_full 25.091 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_point_group_measured_fraction_full 0.989 _reflns_number_total 8154 _reflns_number_gt 6978 _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. Structure factors included contributions from the .fab file. _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 APEX3' _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^)+(0.0600P)^2^+92.4332P] 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 8154 _refine_ls_number_parameters 529 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1551 _refine_ls_wR_factor_gt 0.1480 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _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_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 0.7208(12) 0.5913(7) 0.7585(7) 0.012(2) Uani 1 1 d . . . . . C2 C 0.6438(11) 0.6352(8) 0.7007(7) 0.013(2) Uani 1 1 d . . . . . H2 H 0.5739 0.6583 0.7242 0.015 Uiso 1 1 calc R U . . . C3 C 0.7378(12) 0.6983(8) 0.6528(7) 0.015(2) Uani 1 1 d . . . . . H3 H 0.7056 0.7352 0.6182 0.018 Uiso 1 1 calc R U . . . C4 C 0.8674(11) 0.7000(8) 0.6612(7) 0.012(2) Uani 1 1 d . . . . . C5 C 0.8158(12) 0.5122(7) 0.6314(7) 0.013(2) Uani 1 1 d . . . . . C6 C 0.6698(11) 0.4789(7) 0.6153(7) 0.0111(8) Uani 1 1 d . . . . . C7 C 0.6105(11) 0.5260(8) 0.6808(7) 0.012(2) Uani 1 1 d . . . . . C8 C 0.4714(11) 0.4633(7) 0.6948(7) 0.0111(8) Uani 1 1 d . . . . . C9 C 0.4645(11) 0.3858(7) 0.7400(7) 0.0111(8) Uani 1 1 d . . . . . H9 H 0.5459 0.3767 0.7655 0.013 Uiso 1 1 calc R U . . . C10 C 0.3388(12) 0.3285(8) 0.7439(8) 0.018(2) Uani 1 1 d . . . . . H10 H 0.3330 0.2756 0.7697 0.021 Uiso 1 1 calc R U . . . C11 C 0.2166(12) 0.3405(8) 0.7132(8) 0.016(2) Uani 1 1 d . . . . . H11 H 0.1302 0.2982 0.7193 0.020 Uiso 1 1 calc R U . . . C12 C 0.2231(11) 0.4155(7) 0.6734(7) 0.0111(8) Uani 1 1 d . . . . . H12 H 0.1400 0.4248 0.6518 0.013 Uiso 1 1 calc R U . . . C13 C 0.3505(12) 0.4782(9) 0.6644(8) 0.0199(15) Uani 1 1 d . . . . . H13 H 0.3539 0.5303 0.6378 0.024 Uiso 1 1 calc R U . . . C14 C 0.5949(13) 0.4043(8) 0.5449(7) 0.018(3) Uani 1 1 d . . . . . H14 H 0.4965 0.3806 0.5334 0.022 Uiso 1 1 calc R U . . . C15 C 0.6653(13) 0.3648(8) 0.4918(8) 0.020(3) Uani 1 1 d . . . . . H15 H 0.6142 0.3135 0.4441 0.024 Uiso 1 1 calc R U . . . C16 C 0.8095(13) 0.3990(8) 0.5070(8) 0.018(3) Uani 1 1 d . . . . . H16 H 0.8558 0.3710 0.4698 0.022 Uiso 1 1 calc R U . . . C17 C 0.8857(12) 0.4738(8) 0.5763(8) 0.016(2) Uani 1 1 d . . . . . H17 H 0.9840 0.4984 0.5861 0.020 Uiso 1 1 calc R U . . . C18 C 0.7107(11) 0.5856(7) 0.8506(7) 0.010(2) Uani 1 1 d . . . . . C19 C 0.7645(12) 0.5257(8) 0.8883(7) 0.014(2) Uani 1 1 d . . . . . H19 H 0.8115 0.4921 0.8572 0.017 Uiso 1 1 calc R U . . . C20 C 0.7492(12) 0.5149(8) 0.9719(8) 0.017(2) Uani 1 1 d . . . . . H20 H 0.7866 0.4741 0.9978 0.021 Uiso 1 1 calc R U . . . C21 C 0.6807(12) 0.5625(9) 1.0176(8) 0.019(3) Uani 1 1 d . . . . . H21 H 0.6700 0.5542 1.0745 0.023 Uiso 1 1 calc R U . . . C22 C 0.6277(12) 0.6224(9) 0.9802(8) 0.020(3) Uani 1 1 d . . . . . H22 H 0.5805 0.6554 1.0117 0.023 Uiso 1 1 calc R U . . . C23 C 0.6424(12) 0.6351(8) 0.8965(8) 0.018(3) Uani 1 1 d . . . . . H23 H 0.6063 0.6768 0.8713 0.022 Uiso 1 1 calc R U . . . C24 C 0.9742(12) 0.7479(7) 0.6145(8) 0.015(2) Uani 1 1 d . . . . . C25 C 1.1161(12) 0.7780(7) 0.6503(8) 0.015(2) Uani 1 1 d . . . . . H25 H 1.1451 0.7685 0.7063 0.018 Uiso 1 1 calc R U . . . C26 C 1.2153(13) 0.8216(8) 0.6051(8) 0.020(3) Uani 1 1 d . . . . . H26 H 1.3111 0.8412 0.6303 0.025 Uiso 1 1 calc R U . . . C27 C 1.1745(15) 0.8364(9) 0.5234(9) 0.027(3) Uani 1 1 d . . . . . H27 H 1.2417 0.8671 0.4927 0.033 Uiso 1 1 calc R U . . . C28 C 1.0331(15) 0.8056(9) 0.4866(9) 0.029(3) Uani 1 1 d . . . . . H28 H 1.0046 0.8147 0.4303 0.034 Uiso 1 1 calc R U . . . C29 C 0.9339(11) 0.7617(7) 0.5313(7) 0.0111(8) Uani 1 1 d . . . . . H29 H 0.8383 0.7411 0.5054 0.013 Uiso 1 1 calc R U . . . C31 C 0.2797(11) 0.0781(8) 0.7988(7) 0.012(2) Uani 1 1 d . . . . . C32 C 0.3472(11) 0.1251(7) 0.8920(7) 0.0111(8) Uani 1 1 d . . . . . H32 H 0.2890 0.1489 0.9278 0.013 Uiso 1 1 calc R U . . . C33 C 0.4929(11) 0.1884(8) 0.9045(7) 0.012(2) Uani 1 1 d . . . . . H33 H 0.5443 0.2254 0.9601 0.014 Uiso 1 1 calc R U . . . C34 C 0.5496(11) 0.1912(8) 0.8336(7) 0.011(2) Uani 1 1 d . . . . . C35 C 0.4700(12) 0.0010(8) 0.7749(7) 0.015(2) Uani 1 1 d . . . . . C36 C 0.3991(11) -0.0317(8) 0.8394(7) 0.013(2) Uani 1 1 d . . . . . C37 C 0.2989(12) 0.0138(8) 0.8609(7) 0.014(2) Uani 1 1 d . . . . . C38 C 0.1789(11) -0.0429(8) 0.8967(7) 0.011(2) Uani 1 1 d . . . . . C39 C 0.0518(11) -0.1118(7) 0.8458(7) 0.0111(8) Uani 1 1 d . . . . . H39 H 0.0392 -0.1224 0.7844 0.013 Uiso 1 1 calc R U . . . C40 C -0.0495(12) -0.1617(9) 0.8800(8) 0.017(2) Uani 1 1 d . . . . . H40 H -0.1350 -0.2034 0.8438 0.021 Uiso 1 1 calc R U . . . C41 C -0.0289(14) -0.1523(9) 0.9678(9) 0.026(3) Uani 1 1 d . . . . . H41 H -0.0999 -0.1896 0.9924 0.031 Uiso 1 1 calc R U . . . C42 C 0.0917(14) -0.0904(10) 1.0214(8) 0.028(3) Uani 1 1 d . . . . . H42 H 0.1039 -0.0858 1.0824 0.034 Uiso 1 1 calc R U . . . C43 C 0.1960(13) -0.0343(9) 0.9870(8) 0.023(3) Uani 1 1 d . . . . . H43 H 0.2787 0.0097 1.0243 0.028 Uiso 1 1 calc R U . . . C44 C 0.4252(13) -0.1042(9) 0.8746(9) 0.023(3) Uani 1 1 d . . . . . H44 H 0.3795 -0.1268 0.9187 0.028 Uiso 1 1 calc R U . . . C45 C 0.5168(13) -0.1425(9) 0.8453(9) 0.024(3) Uani 1 1 d . . . . . H45 H 0.5313 -0.1929 0.8688 0.029 Uiso 1 1 calc R U . . . C46 C 0.5895(13) -0.1104(8) 0.7825(9) 0.022(3) Uani 1 1 d . . . . . H46 H 0.6534 -0.1377 0.7640 0.027 Uiso 1 1 calc R U . . . C47 C 0.5663(12) -0.0372(8) 0.7471(9) 0.021(3) Uani 1 1 d . . . . . H47 H 0.6153 -0.0135 0.7046 0.025 Uiso 1 1 calc R U . . . C48 C 0.1429(11) 0.0752(7) 0.7530(7) 0.012(2) Uani 1 1 d . . . . . C49 C 0.0715(13) 0.1283(8) 0.7922(8) 0.018(2) Uani 1 1 d . . . . . H49 H 0.1125 0.1699 0.8474 0.021 Uiso 1 1 calc R U . . . C50 C -0.0604(12) 0.1199(8) 0.7498(8) 0.016(2) Uani 1 1 d . . . . . H50 H -0.1093 0.1550 0.7769 0.020 Uiso 1 1 calc R U . . . C51 C -0.1197(12) 0.0610(9) 0.6689(8) 0.018(3) Uani 1 1 d . . . . . H51 H -0.2086 0.0565 0.6402 0.022 Uiso 1 1 calc R U . . . C52 C -0.0492(12) 0.0082(8) 0.6292(8) 0.020(3) Uani 1 1 d . . . . . H52 H -0.0904 -0.0333 0.5739 0.024 Uiso 1 1 calc R U . . . C53 C 0.0832(12) 0.0169(9) 0.6716(8) 0.0199(15) Uani 1 1 d . . . . . H53 H 0.1323 -0.0178 0.6441 0.024 Uiso 1 1 calc R U . . . C54 C 0.6941(12) 0.2471(8) 0.8323(8) 0.016(2) Uani 1 1 d . . . . . C55 C 0.7308(12) 0.2765(8) 0.7565(8) 0.015(2) Uani 1 1 d . . . . . H55 H 0.6630 0.2561 0.7041 0.018 Uiso 1 1 calc R U . . . C56 C 0.8655(12) 0.3351(9) 0.7579(9) 0.0199(15) Uani 1 1 d . . . . . H56 H 0.8899 0.3545 0.7066 0.024 Uiso 1 1 calc R U . . . C57 C 0.9647(13) 0.3651(9) 0.8357(9) 0.022(3) Uani 1 1 d . . . . . H57 H 1.0556 0.4074 0.8377 0.026 Uiso 1 1 calc R U . . . C58 C 0.9311(12) 0.3337(9) 0.9094(8) 0.020(3) Uani 1 1 d . . . . . H58 H 0.9996 0.3517 0.9612 0.024 Uiso 1 1 calc R U . . . C59 C 0.7953(12) 0.2752(8) 0.9071(8) 0.017(2) Uani 1 1 d . . . . . H59 H 0.7722 0.2544 0.9580 0.020 Uiso 1 1 calc R U . . . P1 P 0.8871(3) 0.6115(2) 0.72218(18) 0.0114(6) Uani 1 1 d . . . . . P2 P 0.4281(3) 0.0982(2) 0.74390(18) 0.0113(6) Uani 1 1 d . . . . . Cl1 Cl 1.2949(3) 0.6410(2) 0.88188(19) 0.0201(6) Uani 1 1 d . . . . . Cl2 Cl 0.4060(3) 0.1350(2) 0.46852(19) 0.0286(7) Uani 1 1 d . . . . . Au1 Au 1.08626(4) 0.62850(3) 0.80484(3) 0.01269(13) Uani 1 1 d . . . . . Au2 Au 0.41431(5) 0.11550(3) 0.60791(3) 0.01601(14) 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 0.015(6) 0.007(5) 0.014(6) 0.005(4) 0.002(5) 0.003(4) C2 0.010(5) 0.015(6) 0.014(6) 0.006(5) 0.005(4) 0.004(4) C3 0.014(6) 0.014(6) 0.015(6) 0.006(5) -0.005(5) 0.005(5) C4 0.013(5) 0.013(5) 0.007(5) 0.004(4) 0.000(4) 0.000(4) C5 0.017(6) 0.007(5) 0.015(6) 0.008(4) 0.005(5) 0.002(4) C6 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C7 0.004(5) 0.015(6) 0.016(6) 0.005(5) 0.004(4) 0.000(4) C8 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C9 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C10 0.012(6) 0.008(5) 0.027(7) -0.001(5) 0.003(5) -0.001(4) C11 0.013(6) 0.014(6) 0.018(6) 0.004(5) 0.007(5) -0.002(5) C12 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C13 0.016(3) 0.018(4) 0.028(4) 0.013(3) 0.010(3) 0.004(3) C14 0.023(6) 0.017(6) 0.012(6) 0.006(5) 0.008(5) -0.001(5) C15 0.028(7) 0.012(6) 0.013(6) -0.001(5) 0.010(5) -0.004(5) C16 0.022(6) 0.018(6) 0.016(6) 0.004(5) 0.014(5) 0.006(5) C17 0.017(6) 0.013(6) 0.025(6) 0.010(5) 0.016(5) 0.006(5) C18 0.011(5) 0.006(5) 0.010(5) -0.003(4) 0.001(4) -0.001(4) C19 0.017(6) 0.011(5) 0.018(6) 0.003(5) 0.010(5) 0.007(5) C20 0.017(6) 0.015(6) 0.016(6) 0.001(5) 0.001(5) 0.003(5) C21 0.015(6) 0.021(6) 0.022(6) 0.010(5) 0.008(5) 0.004(5) C22 0.014(6) 0.023(6) 0.025(7) 0.005(5) 0.012(5) 0.007(5) C23 0.017(6) 0.012(6) 0.026(7) 0.002(5) 0.007(5) 0.005(5) C24 0.020(6) 0.004(5) 0.018(6) -0.001(4) 0.006(5) 0.000(4) C25 0.022(6) 0.004(5) 0.016(6) -0.001(4) 0.006(5) 0.003(4) C26 0.022(6) 0.008(5) 0.030(7) 0.001(5) 0.011(5) 0.004(5) C27 0.039(8) 0.015(6) 0.022(7) 0.000(5) 0.010(6) 0.003(6) C28 0.039(8) 0.022(7) 0.017(7) 0.011(5) 0.010(6) -0.004(6) C29 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C31 0.013(5) 0.011(5) 0.018(6) 0.006(5) 0.008(5) 0.007(4) C32 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C33 0.008(5) 0.016(6) 0.010(5) 0.003(4) 0.002(4) 0.002(4) C34 0.011(5) 0.012(5) 0.011(5) 0.002(4) 0.003(4) 0.007(4) C35 0.017(6) 0.011(5) 0.015(6) 0.000(4) 0.006(5) 0.004(5) C36 0.007(5) 0.012(5) 0.017(6) -0.001(4) 0.001(4) 0.002(4) C37 0.018(6) 0.011(5) 0.011(5) 0.003(4) 0.004(5) 0.004(5) C38 0.007(5) 0.011(5) 0.020(6) 0.006(5) 0.009(4) 0.004(4) C39 0.0072(19) 0.0092(19) 0.014(2) 0.0020(16) 0.0021(16) -0.0006(16) C40 0.010(6) 0.021(6) 0.020(6) 0.005(5) 0.010(5) 0.001(5) C41 0.031(7) 0.017(6) 0.029(7) 0.002(5) 0.014(6) 0.006(6) C42 0.029(7) 0.040(8) 0.014(6) 0.016(6) 0.004(5) 0.006(6) C43 0.021(6) 0.023(7) 0.016(6) 0.002(5) 0.001(5) -0.003(5) C44 0.020(6) 0.021(6) 0.027(7) 0.007(5) 0.006(5) 0.004(5) C45 0.017(6) 0.015(6) 0.043(8) 0.013(6) 0.006(6) 0.005(5) C46 0.019(6) 0.009(6) 0.035(8) -0.003(5) 0.003(6) 0.004(5) C47 0.015(6) 0.012(6) 0.028(7) -0.004(5) 0.007(5) -0.001(5) C48 0.011(5) 0.007(5) 0.014(6) 0.002(4) -0.001(4) -0.001(4) C49 0.023(6) 0.014(6) 0.016(6) 0.003(5) 0.009(5) 0.005(5) C50 0.015(6) 0.011(5) 0.029(7) 0.010(5) 0.012(5) 0.006(5) C51 0.010(6) 0.027(7) 0.020(6) 0.013(5) 0.005(5) 0.006(5) C52 0.015(6) 0.014(6) 0.025(7) 0.000(5) 0.005(5) 0.000(5) C53 0.016(3) 0.018(4) 0.028(4) 0.013(3) 0.010(3) 0.004(3) C54 0.013(6) 0.012(5) 0.025(7) 0.001(5) 0.006(5) 0.008(5) C55 0.019(6) 0.007(5) 0.020(6) 0.007(5) 0.003(5) 0.003(5) C56 0.016(3) 0.018(4) 0.028(4) 0.013(3) 0.010(3) 0.004(3) C57 0.016(6) 0.017(6) 0.030(7) 0.003(5) 0.012(5) 0.001(5) C58 0.008(6) 0.022(6) 0.023(7) -0.003(5) -0.001(5) 0.002(5) C59 0.016(6) 0.018(6) 0.016(6) 0.004(5) 0.004(5) 0.006(5) P1 0.0110(13) 0.0109(13) 0.0116(14) 0.0048(11) 0.0022(11) 0.0018(11) P2 0.0107(13) 0.0126(14) 0.0097(14) 0.0020(11) 0.0039(11) 0.0024(11) Cl1 0.0133(13) 0.0241(15) 0.0224(15) 0.0094(12) -0.0007(11) 0.0056(12) Cl2 0.0319(17) 0.0290(17) 0.0121(14) 0.0053(12) 0.0041(12) -0.0062(14) Au1 0.0107(2) 0.0134(2) 0.0139(2) 0.00548(17) 0.00238(17) 0.00308(17) Au2 0.0151(2) 0.0171(2) 0.0113(2) 0.00286(17) 0.00327(17) -0.00041(18) _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 C18 1.498(15) . ? C1 C2 1.508(15) . ? C1 C7 1.522(15) . ? C1 P1 1.853(12) . ? C2 C3 1.514(16) . ? C2 C7 1.558(15) . ? C2 H2 1.0000 . ? C3 C4 1.331(16) . ? C3 H3 0.9500 . ? C4 C24 1.484(16) . ? C4 P1 1.827(11) . ? C5 C17 1.395(16) . ? C5 C6 1.410(15) . ? C5 P1 1.795(12) . ? C6 C14 1.394(16) . ? C6 C7 1.492(15) . ? C7 C8 1.524(14) . ? C8 C13 1.388(16) . ? C8 C9 1.466(15) . ? C9 C10 1.334(16) . ? C9 H9 0.9500 . ? C10 C11 1.379(17) . ? C10 H10 0.9500 . ? C11 C12 1.379(16) . ? C11 H11 0.9500 . ? C12 C13 1.403(16) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.386(17) . ? C14 H14 0.9500 . ? C15 C16 1.394(18) . ? C15 H15 0.9500 . ? C16 C17 1.386(17) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.387(16) . ? C18 C23 1.392(16) . ? C19 C20 1.392(17) . ? C19 H19 0.9500 . ? C20 C21 1.374(17) . ? C20 H20 0.9500 . ? C21 C22 1.379(17) . ? C21 H21 0.9500 . ? C22 C23 1.399(18) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C29 1.401(16) . ? C24 C25 1.402(17) . ? C25 C26 1.394(17) . ? C25 H25 0.9500 . ? C26 C27 1.387(19) . ? C26 H26 0.9500 . ? C27 C28 1.40(2) . ? C27 H27 0.9500 . ? C28 C29 1.390(17) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C31 C48 1.492(15) . ? C31 C32 1.503(16) . ? C31 C37 1.534(15) . ? C31 P2 1.847(11) . ? C32 C33 1.477(15) . ? C32 C37 1.579(15) . ? C32 H32 1.0000 . ? C33 C34 1.347(15) . ? C33 H33 0.9500 . ? C34 C54 1.476(16) . ? C34 P2 1.830(11) . ? C35 C47 1.404(17) . ? C35 C36 1.409(16) . ? C35 P2 1.796(12) . ? C36 C44 1.400(17) . ? C36 C37 1.481(15) . ? C37 C38 1.513(15) . ? C38 C43 1.404(17) . ? C38 C39 1.430(15) . ? C39 C40 1.327(16) . ? C39 H39 0.9500 . ? C40 C41 1.362(18) . ? C40 H40 0.9500 . ? C41 C42 1.370(19) . ? C41 H41 0.9500 . ? C42 C43 1.387(18) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.370(19) . ? C44 H44 0.9500 . ? C45 C46 1.392(19) . ? C45 H45 0.9500 . ? C46 C47 1.398(18) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C53 1.382(17) . ? C48 C49 1.405(16) . ? C49 C50 1.400(17) . ? C49 H49 0.9500 . ? C50 C51 1.380(18) . ? C50 H50 0.9500 . ? C51 C52 1.398(17) . ? C51 H51 0.9500 . ? C52 C53 1.404(17) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? C54 C59 1.381(17) . ? C54 C55 1.411(17) . ? C55 C56 1.393(16) . ? C55 H55 0.9500 . ? C56 C57 1.403(18) . ? C56 H56 0.9500 . ? C57 C58 1.383(18) . ? C57 H57 0.9500 . ? C58 C59 1.398(17) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? P1 Au1 2.211(3) . ? P2 Au2 2.212(3) . ? Cl1 Au1 2.277(3) . ? Cl2 Au2 2.279(3) . ? 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 C18 C1 C2 126.2(10) . . ? C18 C1 C7 123.0(9) . . ? C2 C1 C7 61.9(7) . . ? C18 C1 P1 121.4(8) . . ? C2 C1 P1 104.3(7) . . ? C7 C1 P1 105.0(7) . . ? C1 C2 C3 111.9(9) . . ? C1 C2 C7 59.5(7) . . ? C3 C2 C7 120.7(9) . . ? C1 C2 H2 117.1 . . ? C3 C2 H2 117.1 . . ? C7 C2 H2 117.1 . . ? C4 C3 C2 117.4(10) . . ? C4 C3 H3 121.3 . . ? C2 C3 H3 121.3 . . ? C3 C4 C24 127.5(10) . . ? C3 C4 P1 109.2(8) . . ? C24 C4 P1 122.0(8) . . ? C17 C5 C6 121.0(11) . . ? C17 C5 P1 128.3(9) . . ? C6 C5 P1 110.5(8) . . ? C14 C6 C5 119.2(11) . . ? C14 C6 C7 126.1(10) . . ? C5 C6 C7 114.6(10) . . ? C6 C7 C1 112.5(9) . . ? C6 C7 C8 114.8(9) . . ? C1 C7 C8 119.8(9) . . ? C6 C7 C2 122.2(9) . . ? C1 C7 C2 58.6(7) . . ? C8 C7 C2 117.2(9) . . ? C13 C8 C9 119.4(10) . . ? C13 C8 C7 120.8(10) . . ? C9 C8 C7 119.8(9) . . ? C10 C9 C8 117.0(10) . . ? C10 C9 H9 121.5 . . ? C8 C9 H9 121.5 . . ? C9 C10 C11 124.9(11) . . ? C9 C10 H10 117.6 . . ? C11 C10 H10 117.6 . . ? C12 C11 C10 118.2(11) . . ? C12 C11 H11 120.9 . . ? C10 C11 H11 120.9 . . ? C11 C12 C13 121.1(11) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C8 C13 C12 119.3(11) . . ? C8 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C15 C14 C6 119.4(11) . . ? C15 C14 H14 120.3 . . ? C6 C14 H14 120.3 . . ? C14 C15 C16 121.3(11) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C17 C16 C15 120.1(11) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C5 119.0(11) . . ? C16 C17 H17 120.5 . . ? C5 C17 H17 120.5 . . ? C19 C18 C23 120.0(11) . . ? C19 C18 C1 118.6(10) . . ? C23 C18 C1 121.3(10) . . ? C18 C19 C20 119.6(10) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 120.9(11) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 119.4(12) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C21 C22 C23 120.9(11) . . ? C21 C22 H22 119.6 . . ? C23 C22 H22 119.6 . . ? C18 C23 C22 119.1(11) . . ? C18 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C29 C24 C25 118.3(10) . . ? C29 C24 C4 119.9(10) . . ? C25 C24 C4 121.8(10) . . ? C26 C25 C24 121.2(11) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C27 C26 C25 120.0(12) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 119.3(12) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? C29 C28 C27 120.8(12) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C28 C29 C24 120.3(11) . . ? C28 C29 H29 119.8 . . ? C24 C29 H29 119.8 . . ? C48 C31 C32 125.9(10) . . ? C48 C31 C37 124.6(9) . . ? C32 C31 C37 62.6(7) . . ? C48 C31 P2 120.7(8) . . ? C32 C31 P2 103.2(7) . . ? C37 C31 P2 105.4(7) . . ? C33 C32 C31 113.8(9) . . ? C33 C32 C37 122.6(9) . . ? C31 C32 C37 59.7(7) . . ? C33 C32 H32 116.0 . . ? C31 C32 H32 116.0 . . ? C37 C32 H32 116.0 . . ? C34 C33 C32 117.0(10) . . ? C34 C33 H33 121.5 . . ? C32 C33 H33 121.5 . . ? C33 C34 C54 125.7(10) . . ? C33 C34 P2 108.3(8) . . ? C54 C34 P2 125.2(8) . . ? C47 C35 C36 121.0(11) . . ? C47 C35 P2 128.1(9) . . ? C36 C35 P2 110.8(8) . . ? C44 C36 C35 118.5(11) . . ? C44 C36 C37 126.5(11) . . ? C35 C36 C37 115.0(10) . . ? C36 C37 C38 117.1(9) . . ? C36 C37 C31 111.9(9) . . ? C38 C37 C31 121.0(10) . . ? C36 C37 C32 120.6(9) . . ? C38 C37 C32 115.2(9) . . ? C31 C37 C32 57.7(7) . . ? C43 C38 C39 116.0(10) . . ? C43 C38 C37 118.3(10) . . ? C39 C38 C37 125.4(10) . . ? C40 C39 C38 123.4(11) . . ? C40 C39 H39 118.3 . . ? C38 C39 H39 118.3 . . ? C39 C40 C41 118.8(12) . . ? C39 C40 H40 120.6 . . ? C41 C40 H40 120.6 . . ? C40 C41 C42 121.6(12) . . ? C40 C41 H41 119.2 . . ? C42 C41 H41 119.2 . . ? C41 C42 C43 120.2(12) . . ? C41 C42 H42 119.9 . . ? C43 C42 H42 119.9 . . ? C42 C43 C38 119.7(11) . . ? C42 C43 H43 120.1 . . ? C38 C43 H43 120.1 . . ? C45 C44 C36 119.9(12) . . ? C45 C44 H44 120.0 . . ? C36 C44 H44 120.0 . . ? C44 C45 C46 122.5(12) . . ? C44 C45 H45 118.7 . . ? C46 C45 H45 118.7 . . ? C45 C46 C47 118.6(12) . . ? C45 C46 H46 120.7 . . ? C47 C46 H46 120.7 . . ? C46 C47 C35 119.5(12) . . ? C46 C47 H47 120.3 . . ? C35 C47 H47 120.3 . . ? C53 C48 C49 119.3(11) . . ? C53 C48 C31 119.6(10) . . ? C49 C48 C31 121.1(10) . . ? C50 C49 C48 119.9(11) . . ? C50 C49 H49 120.1 . . ? C48 C49 H49 120.1 . . ? C51 C50 C49 120.5(11) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 C52 120.0(11) . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C51 C52 C53 119.4(12) . . ? C51 C52 H52 120.3 . . ? C53 C52 H52 120.3 . . ? C48 C53 C52 120.8(11) . . ? C48 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? C59 C54 C55 118.7(11) . . ? C59 C54 C34 120.1(11) . . ? C55 C54 C34 121.1(11) . . ? C56 C55 C54 120.6(11) . . ? C56 C55 H55 119.7 . . ? C54 C55 H55 119.7 . . ? C55 C56 C57 119.3(11) . . ? C55 C56 H56 120.3 . . ? C57 C56 H56 120.3 . . ? C58 C57 C56 120.5(11) . . ? C58 C57 H57 119.8 . . ? C56 C57 H57 119.8 . . ? C57 C58 C59 119.4(11) . . ? C57 C58 H58 120.3 . . ? C59 C58 H58 120.3 . . ? C54 C59 C58 121.4(11) . . ? C54 C59 H59 119.3 . . ? C58 C59 H59 119.3 . . ? C5 P1 C4 95.8(5) . . ? C5 P1 C1 94.1(5) . . ? C4 P1 C1 94.5(5) . . ? C5 P1 Au1 117.3(4) . . ? C4 P1 Au1 122.4(4) . . ? C1 P1 Au1 125.5(4) . . ? C35 P2 C34 96.8(5) . . ? C35 P2 C31 93.8(5) . . ? C34 P2 C31 94.6(5) . . ? C35 P2 Au2 120.3(4) . . ? C34 P2 Au2 121.4(4) . . ? C31 P2 Au2 123.0(4) . . ? P1 Au1 Cl1 176.11(11) . . ? P2 Au2 Cl2 178.56(11) . . ? 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 C18 C1 C2 C3 134.3(11) . . . . ? C7 C1 C2 C3 -113.7(10) . . . . ? P1 C1 C2 C3 -14.1(11) . . . . ? C18 C1 C2 C7 -112.0(12) . . . . ? P1 C1 C2 C7 99.6(8) . . . . ? C1 C2 C3 C4 5.8(15) . . . . ? C7 C2 C3 C4 -60.7(14) . . . . ? C2 C3 C4 C24 173.3(10) . . . . ? C2 C3 C4 P1 6.1(13) . . . . ? C17 C5 C6 C14 2.2(16) . . . . ? P1 C5 C6 C14 177.4(8) . . . . ? C17 C5 C6 C7 179.0(10) . . . . ? P1 C5 C6 C7 -5.8(12) . . . . ? C14 C6 C7 C1 168.8(10) . . . . ? C5 C6 C7 C1 -7.7(13) . . . . ? C14 C6 C7 C8 27.3(16) . . . . ? C5 C6 C7 C8 -149.2(10) . . . . ? C14 C6 C7 C2 -125.1(12) . . . . ? C5 C6 C7 C2 58.4(14) . . . . ? C18 C1 C7 C6 -128.1(11) . . . . ? C2 C1 C7 C6 115.1(10) . . . . ? P1 C1 C7 C6 16.6(11) . . . . ? C18 C1 C7 C8 11.3(16) . . . . ? C2 C1 C7 C8 -105.6(11) . . . . ? P1 C1 C7 C8 156.0(8) . . . . ? C18 C1 C7 C2 116.9(12) . . . . ? P1 C1 C7 C2 -98.4(8) . . . . ? C1 C2 C7 C6 -98.3(11) . . . . ? C3 C2 C7 C6 0.5(15) . . . . ? C3 C2 C7 C1 98.9(11) . . . . ? C1 C2 C7 C8 109.9(11) . . . . ? C3 C2 C7 C8 -151.2(10) . . . . ? C6 C7 C8 C13 -107.9(12) . . . . ? C1 C7 C8 C13 113.6(13) . . . . ? C2 C7 C8 C13 45.9(15) . . . . ? C6 C7 C8 C9 71.6(13) . . . . ? C1 C7 C8 C9 -66.9(14) . . . . ? C2 C7 C8 C9 -134.6(10) . . . . ? C13 C8 C9 C10 4.9(16) . . . . ? C7 C8 C9 C10 -174.6(10) . . . . ? C8 C9 C10 C11 -4.1(18) . . . . ? C9 C10 C11 C12 1.7(19) . . . . ? C10 C11 C12 C13 -0.1(17) . . . . ? C9 C8 C13 C12 -3.5(17) . . . . ? C7 C8 C13 C12 176.0(10) . . . . ? C11 C12 C13 C8 1.1(18) . . . . ? C5 C6 C14 C15 -0.5(17) . . . . ? C7 C6 C14 C15 -176.9(11) . . . . ? C6 C14 C15 C16 -0.6(18) . . . . ? C14 C15 C16 C17 0.1(18) . . . . ? C15 C16 C17 C5 1.6(17) . . . . ? C6 C5 C17 C16 -2.8(17) . . . . ? P1 C5 C17 C16 -177.0(9) . . . . ? C2 C1 C18 C19 166.3(11) . . . . ? C7 C1 C18 C19 89.0(13) . . . . ? P1 C1 C18 C19 -50.2(13) . . . . ? C2 C1 C18 C23 -10.3(17) . . . . ? C7 C1 C18 C23 -87.5(14) . . . . ? P1 C1 C18 C23 133.3(10) . . . . ? C23 C18 C19 C20 0.3(17) . . . . ? C1 C18 C19 C20 -176.3(10) . . . . ? C18 C19 C20 C21 0.4(18) . . . . ? C19 C20 C21 C22 -0.6(18) . . . . ? C20 C21 C22 C23 0.1(18) . . . . ? C19 C18 C23 C22 -0.8(17) . . . . ? C1 C18 C23 C22 175.7(10) . . . . ? C21 C22 C23 C18 0.6(18) . . . . ? C3 C4 C24 C29 -28.0(18) . . . . ? P1 C4 C24 C29 137.8(9) . . . . ? C3 C4 C24 C25 153.7(12) . . . . ? P1 C4 C24 C25 -40.6(14) . . . . ? C29 C24 C25 C26 0.6(16) . . . . ? C4 C24 C25 C26 179.0(10) . . . . ? C24 C25 C26 C27 0.4(17) . . . . ? C25 C26 C27 C28 -1.1(18) . . . . ? C26 C27 C28 C29 1(2) . . . . ? C27 C28 C29 C24 0.1(19) . . . . ? C25 C24 C29 C28 -0.9(16) . . . . ? C4 C24 C29 C28 -179.3(11) . . . . ? C48 C31 C32 C33 -130.4(11) . . . . ? C37 C31 C32 C33 115.1(11) . . . . ? P2 C31 C32 C33 14.4(11) . . . . ? C48 C31 C32 C37 114.5(12) . . . . ? P2 C31 C32 C37 -100.7(8) . . . . ? C31 C32 C33 C34 -4.5(14) . . . . ? C37 C32 C33 C34 63.6(14) . . . . ? C32 C33 C34 C54 -178.0(10) . . . . ? C32 C33 C34 P2 -8.3(12) . . . . ? C47 C35 C36 C44 -0.8(17) . . . . ? P2 C35 C36 C44 -176.7(9) . . . . ? C47 C35 C36 C37 -178.9(10) . . . . ? P2 C35 C36 C37 5.3(12) . . . . ? C44 C36 C37 C38 -24.0(17) . . . . ? C35 C36 C37 C38 153.9(10) . . . . ? C44 C36 C37 C31 -170.2(11) . . . . ? C35 C36 C37 C31 7.7(14) . . . . ? C44 C36 C37 C32 125.4(12) . . . . ? C35 C36 C37 C32 -56.8(14) . . . . ? C48 C31 C37 C36 130.3(11) . . . . ? C32 C31 C37 C36 -113.3(10) . . . . ? P2 C31 C37 C36 -16.2(11) . . . . ? C48 C31 C37 C38 -14.4(16) . . . . ? C32 C31 C37 C38 102.0(11) . . . . ? P2 C31 C37 C38 -160.9(9) . . . . ? C48 C31 C37 C32 -116.4(12) . . . . ? P2 C31 C37 C32 97.1(8) . . . . ? C33 C32 C37 C36 -2.4(16) . . . . ? C31 C32 C37 C36 98.0(11) . . . . ? C33 C32 C37 C38 147.4(10) . . . . ? C31 C32 C37 C38 -112.1(11) . . . . ? C33 C32 C37 C31 -100.5(11) . . . . ? C36 C37 C38 C43 89.8(13) . . . . ? C31 C37 C38 C43 -127.3(12) . . . . ? C32 C37 C38 C43 -61.2(14) . . . . ? C36 C37 C38 C39 -84.4(14) . . . . ? C31 C37 C38 C39 58.5(15) . . . . ? C32 C37 C38 C39 124.6(11) . . . . ? C43 C38 C39 C40 3.9(17) . . . . ? C37 C38 C39 C40 178.3(11) . . . . ? C38 C39 C40 C41 -4.7(18) . . . . ? C39 C40 C41 C42 2(2) . . . . ? C40 C41 C42 C43 1(2) . . . . ? C41 C42 C43 C38 -2(2) . . . . ? C39 C38 C43 C42 -0.7(18) . . . . ? C37 C38 C43 C42 -175.4(12) . . . . ? C35 C36 C44 C45 -0.8(18) . . . . ? C37 C36 C44 C45 177.0(12) . . . . ? C36 C44 C45 C46 2(2) . . . . ? C44 C45 C46 C47 -1(2) . . . . ? C45 C46 C47 C35 -0.7(18) . . . . ? C36 C35 C47 C46 1.6(18) . . . . ? P2 C35 C47 C46 176.7(9) . . . . ? C32 C31 C48 C53 -169.7(10) . . . . ? C37 C31 C48 C53 -90.6(14) . . . . ? P2 C31 C48 C53 51.2(13) . . . . ? C32 C31 C48 C49 8.3(17) . . . . ? C37 C31 C48 C49 87.3(14) . . . . ? P2 C31 C48 C49 -130.9(10) . . . . ? C53 C48 C49 C50 1.7(16) . . . . ? C31 C48 C49 C50 -176.3(10) . . . . ? C48 C49 C50 C51 -1.2(17) . . . . ? C49 C50 C51 C52 0.9(17) . . . . ? C50 C51 C52 C53 -1.1(18) . . . . ? C49 C48 C53 C52 -1.9(17) . . . . ? C31 C48 C53 C52 176.1(10) . . . . ? C51 C52 C53 C48 1.6(18) . . . . ? C33 C34 C54 C59 22.6(17) . . . . ? P2 C34 C54 C59 -145.3(10) . . . . ? C33 C34 C54 C55 -154.4(11) . . . . ? P2 C34 C54 C55 37.6(15) . . . . ? C59 C54 C55 C56 -1.9(17) . . . . ? C34 C54 C55 C56 175.2(10) . . . . ? C54 C55 C56 C57 -0.3(18) . . . . ? C55 C56 C57 C58 2.8(19) . . . . ? C56 C57 C58 C59 -3.0(19) . . . . ? C55 C54 C59 C58 1.6(17) . . . . ? C34 C54 C59 C58 -175.5(11) . . . . ? C57 C58 C59 C54 0.8(18) . . . . ? C17 C5 P1 C4 93.5(11) . . . . ? C6 C5 P1 C4 -81.2(8) . . . . ? C17 C5 P1 C1 -171.6(11) . . . . ? C6 C5 P1 C1 13.7(8) . . . . ? C17 C5 P1 Au1 -37.8(11) . . . . ? C6 C5 P1 Au1 147.5(7) . . . . ? C3 C4 P1 C5 81.9(9) . . . . ? C24 C4 P1 C5 -86.2(10) . . . . ? C3 C4 P1 C1 -12.7(9) . . . . ? C24 C4 P1 C1 179.2(9) . . . . ? C3 C4 P1 Au1 -150.4(7) . . . . ? C24 C4 P1 Au1 41.5(10) . . . . ? C18 C1 P1 C5 128.5(9) . . . . ? C2 C1 P1 C5 -81.2(8) . . . . ? C7 C1 P1 C5 -17.0(8) . . . . ? C18 C1 P1 C4 -135.4(9) . . . . ? C2 C1 P1 C4 15.0(8) . . . . ? C7 C1 P1 C4 79.2(7) . . . . ? C18 C1 P1 Au1 0.4(10) . . . . ? C2 C1 P1 Au1 150.8(6) . . . . ? C7 C1 P1 Au1 -145.0(6) . . . . ? C47 C35 P2 C34 -93.4(11) . . . . ? C36 C35 P2 C34 82.1(9) . . . . ? C47 C35 P2 C31 171.5(11) . . . . ? C36 C35 P2 C31 -13.0(9) . . . . ? C47 C35 P2 Au2 39.3(12) . . . . ? C36 C35 P2 Au2 -145.2(7) . . . . ? C33 C34 P2 C35 -79.7(9) . . . . ? C54 C34 P2 C35 90.0(10) . . . . ? C33 C34 P2 C31 14.6(9) . . . . ? C54 C34 P2 C31 -175.6(9) . . . . ? C33 C34 P2 Au2 148.3(7) . . . . ? C54 C34 P2 Au2 -42.0(11) . . . . ? C48 C31 P2 C35 -131.8(9) . . . . ? C32 C31 P2 C35 81.2(8) . . . . ? C37 C31 P2 C35 16.3(8) . . . . ? C48 C31 P2 C34 131.0(9) . . . . ? C32 C31 P2 C34 -16.0(8) . . . . ? C37 C31 P2 C34 -80.8(8) . . . . ? C48 C31 P2 Au2 -1.5(10) . . . . ? C32 C31 P2 Au2 -148.6(6) . . . . ? C37 C31 P2 Au2 146.6(6) . . . . ? _refine_diff_density_max 6.600 _refine_diff_density_min -2.788 _refine_diff_density_rms 0.292 _shelx_res_file ; MR344_2_sq.res created by SHELXL-2014/7 TITL MR344_2.res in P-1 REM Old TITL fastscan in P-1 REM SHELXT solution in P-1 REM R1 0.09, Rweak 0.014, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C65 P Cl3 Au2 CELL 0.71073 10.4332 15.2583 15.9246 98.9170 98.1137 109.0312 ZERR 4.000 0.0002 0.0003 0.0004 0.0008 0.0008 0.0008 LATT 1 SFAC C H P CL AU UNIT 116 84 4 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.120 SIZE 0.04 0.05 0.20 L.S. 30 0 0 BOND $H eadp C12 C6 C8 C9 C29 C32 C39 eadp C53 C13 C56 omit -7 1 9 omit -7 -3 9 omit -9 -3 11 acta conf FMAP 2 PLAN 20 ABIN WGHT 0.060000 92.433197 FVAR 0.21783 C1 1 0.720775 0.591339 0.758538 11.00000 0.01496 0.00720 = 0.01434 0.00545 0.00197 0.00270 C2 1 0.643758 0.635216 0.700695 11.00000 0.01017 0.01524 = 0.01396 0.00580 0.00504 0.00427 AFIX 13 H2 2 0.573874 0.658321 0.724216 11.00000 -1.20000 AFIX 0 C3 1 0.737833 0.698303 0.652844 11.00000 0.01364 0.01423 = 0.01513 0.00564 -0.00450 0.00511 AFIX 43 H3 2 0.705617 0.735234 0.618196 11.00000 -1.20000 AFIX 0 C4 1 0.867402 0.699997 0.661217 11.00000 0.01262 0.01276 = 0.00679 0.00416 0.00018 -0.00046 C5 1 0.815782 0.512209 0.631408 11.00000 0.01745 0.00659 = 0.01527 0.00752 0.00459 0.00187 C6 1 0.669773 0.478928 0.615314 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 C7 1 0.610545 0.525975 0.680825 11.00000 0.00369 0.01491 = 0.01590 0.00522 0.00391 -0.00045 C8 1 0.471422 0.463312 0.694756 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 C9 1 0.464520 0.385759 0.740047 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 AFIX 43 H9 2 0.545948 0.376669 0.765516 11.00000 -1.20000 AFIX 0 C10 1 0.338815 0.328545 0.743893 11.00000 0.01245 0.00755 = 0.02749 -0.00094 0.00312 -0.00124 AFIX 43 H10 2 0.333046 0.275634 0.769704 11.00000 -1.20000 AFIX 0 C11 1 0.216562 0.340480 0.713183 11.00000 0.01299 0.01432 = 0.01835 0.00396 0.00674 -0.00177 AFIX 43 H11 2 0.130201 0.298176 0.719255 11.00000 -1.20000 AFIX 0 C12 1 0.223105 0.415480 0.673432 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 AFIX 43 H12 2 0.140011 0.424844 0.651786 11.00000 -1.20000 AFIX 0 C13 1 0.350460 0.478226 0.664408 11.00000 0.01623 0.01847 = 0.02840 0.01333 0.01037 0.00434 AFIX 43 H13 2 0.353853 0.530323 0.637829 11.00000 -1.20000 AFIX 0 C14 1 0.594885 0.404265 0.544878 11.00000 0.02272 0.01682 = 0.01182 0.00619 0.00810 -0.00091 AFIX 43 H14 2 0.496487 0.380605 0.533352 11.00000 -1.20000 AFIX 0 C15 1 0.665256 0.364846 0.491804 11.00000 0.02788 0.01225 = 0.01283 -0.00061 0.00973 -0.00358 AFIX 43 H15 2 0.614154 0.313547 0.444139 11.00000 -1.20000 AFIX 0 C16 1 0.809536 0.398999 0.506995 11.00000 0.02245 0.01846 = 0.01558 0.00446 0.01398 0.00613 AFIX 43 H16 2 0.855750 0.371000 0.469792 11.00000 -1.20000 AFIX 0 C17 1 0.885721 0.473759 0.576303 11.00000 0.01651 0.01306 = 0.02531 0.00980 0.01552 0.00597 AFIX 43 H17 2 0.984012 0.498426 0.586127 11.00000 -1.20000 AFIX 0 C18 1 0.710666 0.585629 0.850591 11.00000 0.01093 0.00556 = 0.00991 -0.00287 0.00147 -0.00092 C19 1 0.764465 0.525665 0.888286 11.00000 0.01664 0.01142 = 0.01790 0.00286 0.01014 0.00698 AFIX 43 H19 2 0.811513 0.492096 0.857188 11.00000 -1.20000 AFIX 0 C20 1 0.749168 0.514916 0.971940 11.00000 0.01723 0.01513 = 0.01563 0.00096 0.00139 0.00295 AFIX 43 H20 2 0.786591 0.474108 0.997807 11.00000 -1.20000 AFIX 0 C21 1 0.680715 0.562494 1.017614 11.00000 0.01536 0.02146 = 0.02172 0.00952 0.00829 0.00438 AFIX 43 H21 2 0.670029 0.554212 1.074455 11.00000 -1.20000 AFIX 0 C22 1 0.627661 0.622367 0.980230 11.00000 0.01381 0.02254 = 0.02524 0.00490 0.01226 0.00698 AFIX 43 H22 2 0.580458 0.655449 1.011740 11.00000 -1.20000 AFIX 0 C23 1 0.642417 0.635051 0.896510 11.00000 0.01739 0.01242 = 0.02552 0.00209 0.00666 0.00504 AFIX 43 H23 2 0.606324 0.676849 0.871338 11.00000 -1.20000 AFIX 0 C24 1 0.974163 0.747866 0.614457 11.00000 0.01989 0.00434 = 0.01842 -0.00142 0.00649 0.00007 C25 1 1.116054 0.778002 0.650258 11.00000 0.02185 0.00405 = 0.01617 -0.00093 0.00565 0.00270 AFIX 43 H25 2 1.145078 0.768540 0.706348 11.00000 -1.20000 AFIX 0 C26 1 1.215344 0.821593 0.605086 11.00000 0.02215 0.00823 = 0.03044 0.00058 0.01145 0.00389 AFIX 43 H26 2 1.311055 0.841181 0.630275 11.00000 -1.20000 AFIX 0 C27 1 1.174466 0.836379 0.523384 11.00000 0.03940 0.01549 = 0.02188 0.00027 0.01015 0.00323 AFIX 43 H27 2 1.241682 0.867087 0.492748 11.00000 -1.20000 AFIX 0 C28 1 1.033128 0.805571 0.486561 11.00000 0.03908 0.02208 = 0.01731 0.01097 0.01011 -0.00365 AFIX 43 H28 2 1.004627 0.814727 0.430258 11.00000 -1.20000 AFIX 0 C29 1 0.933921 0.761745 0.531325 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 AFIX 43 H29 2 0.838347 0.741099 0.505413 11.00000 -1.20000 AFIX 0 C31 1 0.279695 0.078135 0.798816 11.00000 0.01298 0.01060 = 0.01788 0.00581 0.00800 0.00656 C32 1 0.347154 0.125072 0.892046 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 AFIX 13 H32 2 0.289039 0.148863 0.927775 11.00000 -1.20000 AFIX 0 C33 1 0.492898 0.188378 0.904529 11.00000 0.00798 0.01600 = 0.00976 0.00284 0.00223 0.00237 AFIX 43 H33 2 0.544301 0.225426 0.960054 11.00000 -1.20000 AFIX 0 C34 1 0.549593 0.191192 0.833636 11.00000 0.01101 0.01231 = 0.01083 0.00178 0.00336 0.00676 C35 1 0.470044 0.001005 0.774870 11.00000 0.01665 0.01107 = 0.01524 0.00041 0.00574 0.00428 C36 1 0.399069 -0.031656 0.839364 11.00000 0.00655 0.01249 = 0.01729 -0.00118 0.00132 0.00159 C37 1 0.298860 0.013811 0.860900 11.00000 0.01773 0.01150 = 0.01090 0.00258 0.00359 0.00398 C38 1 0.178929 -0.042909 0.896698 11.00000 0.00719 0.01124 = 0.01961 0.00640 0.00886 0.00439 C39 1 0.051786 -0.111802 0.845830 11.00000 0.00718 0.00923 = 0.01409 0.00200 0.00209 -0.00058 AFIX 43 H39 2 0.039220 -0.122361 0.784359 11.00000 -1.20000 AFIX 0 C40 1 -0.049547 -0.161747 0.879981 11.00000 0.01020 0.02077 = 0.01994 0.00495 0.00981 0.00120 AFIX 43 H40 2 -0.135022 -0.203368 0.843820 11.00000 -1.20000 AFIX 0 C41 1 -0.028912 -0.152318 0.967767 11.00000 0.03069 0.01747 = 0.02857 0.00205 0.01390 0.00621 AFIX 43 H41 2 -0.099892 -0.189589 0.992416 11.00000 -1.20000 AFIX 0 C42 1 0.091716 -0.090392 1.021438 11.00000 0.02899 0.03982 = 0.01432 0.01558 0.00370 0.00627 AFIX 43 H42 2 0.103939 -0.085838 1.082420 11.00000 -1.20000 AFIX 0 C43 1 0.196038 -0.034331 0.986977 11.00000 0.02059 0.02320 = 0.01571 0.00175 0.00138 -0.00253 AFIX 43 H43 2 0.278718 0.009686 1.024332 11.00000 -1.20000 AFIX 0 C44 1 0.425211 -0.104183 0.874550 11.00000 0.02017 0.02075 = 0.02690 0.00737 0.00559 0.00372 AFIX 43 H44 2 0.379514 -0.126825 0.918663 11.00000 -1.20000 AFIX 0 C45 1 0.516825 -0.142492 0.845277 11.00000 0.01710 0.01542 = 0.04272 0.01276 0.00611 0.00547 AFIX 43 H45 2 0.531322 -0.192869 0.868757 11.00000 -1.20000 AFIX 0 C46 1 0.589456 -0.110438 0.782469 11.00000 0.01879 0.00894 = 0.03515 -0.00303 0.00258 0.00381 AFIX 43 H46 2 0.653371 -0.137710 0.764023 11.00000 -1.20000 AFIX 0 C47 1 0.566320 -0.037232 0.747106 11.00000 0.01549 0.01230 = 0.02796 -0.00383 0.00746 -0.00081 AFIX 43 H47 2 0.615344 -0.013550 0.704634 11.00000 -1.20000 AFIX 0 C48 1 0.142906 0.075159 0.752959 11.00000 0.01127 0.00674 = 0.01354 0.00166 -0.00072 -0.00078 C49 1 0.071451 0.128318 0.792193 11.00000 0.02317 0.01374 = 0.01642 0.00307 0.00902 0.00514 AFIX 43 H49 2 0.112500 0.169901 0.847401 11.00000 -1.20000 AFIX 0 C50 1 -0.060368 0.119911 0.749794 11.00000 0.01469 0.01059 = 0.02879 0.00959 0.01181 0.00587 AFIX 43 H50 2 -0.109291 0.154993 0.776928 11.00000 -1.20000 AFIX 0 C51 1 -0.119747 0.061049 0.668891 11.00000 0.01045 0.02715 = 0.01966 0.01287 0.00474 0.00635 AFIX 43 H51 2 -0.208650 0.056454 0.640154 11.00000 -1.20000 AFIX 0 C52 1 -0.049182 0.008180 0.629190 11.00000 0.01521 0.01421 = 0.02456 -0.00046 0.00482 0.00018 AFIX 43 H52 2 -0.090445 -0.033291 0.573947 11.00000 -1.20000 AFIX 0 C53 1 0.083197 0.016863 0.671626 11.00000 0.01623 0.01847 = 0.02840 0.01333 0.01037 0.00434 AFIX 43 H53 2 0.132343 -0.017759 0.644097 11.00000 -1.20000 AFIX 0 C54 1 0.694134 0.247062 0.832308 11.00000 0.01255 0.01210 = 0.02545 0.00097 0.00647 0.00782 C55 1 0.730796 0.276477 0.756514 11.00000 0.01934 0.00664 = 0.01966 0.00733 0.00264 0.00273 AFIX 43 H55 2 0.663046 0.256127 0.704109 11.00000 -1.20000 AFIX 0 C56 1 0.865467 0.335097 0.757852 11.00000 0.01623 0.01847 = 0.02840 0.01333 0.01037 0.00434 AFIX 43 H56 2 0.889876 0.354536 0.706632 11.00000 -1.20000 AFIX 0 C57 1 0.964702 0.365134 0.835661 11.00000 0.01573 0.01722 = 0.03006 0.00267 0.01195 0.00108 AFIX 43 H57 2 1.055640 0.407360 0.837699 11.00000 -1.20000 AFIX 0 C58 1 0.931067 0.333708 0.909401 11.00000 0.00817 0.02225 = 0.02290 -0.00312 -0.00112 0.00169 AFIX 43 H58 2 0.999632 0.351720 0.961194 11.00000 -1.20000 AFIX 0 C59 1 0.795348 0.275226 0.907068 11.00000 0.01589 0.01784 = 0.01649 0.00400 0.00406 0.00591 AFIX 43 H59 2 0.772213 0.254396 0.958009 11.00000 -1.20000 AFIX 0 P1 3 0.887132 0.611538 0.722183 11.00000 0.01103 0.01086 = 0.01162 0.00482 0.00220 0.00185 P2 3 0.428070 0.098202 0.743899 11.00000 0.01070 0.01257 = 0.00972 0.00195 0.00395 0.00241 CL1 4 1.294898 0.640975 0.881884 11.00000 0.01328 0.02413 = 0.02237 0.00945 -0.00068 0.00556 CL2 4 0.406049 0.135039 0.468518 11.00000 0.03189 0.02899 = 0.01214 0.00528 0.00406 -0.00617 AU1 5 1.086265 0.628501 0.804843 11.00000 0.01071 0.01340 = 0.01386 0.00548 0.00238 0.00308 AU2 5 0.414312 0.115499 0.607913 11.00000 0.01506 0.01710 = 0.01130 0.00286 0.00327 -0.00041 HKLF 4 REM MR344_2.res in P-1 REM R1 = 0.0536 for 6978 Fo > 4sig(Fo) and 0.0639 for all 8154 data REM 529 parameters refined using 0 restraints END WGHT 0.0600 92.4332 REM Highest difference peak 6.600, deepest hole -2.788, 1-sigma level 0.292 Q1 1 0.3746 0.3746 0.6601 11.00000 0.05 6.60 Q2 1 0.1413 -0.1187 0.9402 11.00000 0.05 6.41 Q3 1 1.1633 0.6245 0.8837 11.00000 0.05 4.92 Q4 1 0.3243 0.1128 0.5146 11.00000 0.05 4.60 Q5 1 0.7124 0.6375 0.4308 11.00000 0.05 3.56 Q6 1 0.2256 -0.1089 1.0266 11.00000 0.05 3.33 Q7 1 1.2559 0.6359 0.9741 11.00000 0.05 2.80 Q8 1 1.1145 0.5973 0.7775 11.00000 0.05 2.59 Q9 1 0.5031 0.1227 0.6994 11.00000 0.05 2.48 Q10 1 0.2453 0.1119 0.4260 11.00000 0.05 2.44 Q11 1 0.3750 0.1468 0.6319 11.00000 0.05 2.15 Q12 1 0.9834 0.6184 0.7037 11.00000 0.05 2.00 Q13 1 0.8080 0.6329 0.5182 11.00000 0.05 1.31 Q14 1 0.5611 0.3428 0.8056 11.00000 0.05 1.23 Q15 1 0.2402 0.3752 0.6435 11.00000 0.05 1.21 Q16 1 0.0995 0.3668 0.7360 11.00000 0.05 1.17 Q17 1 0.0312 -0.1049 0.7091 11.00000 0.05 1.15 Q18 1 0.2390 0.4376 0.7167 11.00000 0.05 1.09 Q19 1 0.1571 0.3570 0.5809 11.00000 0.05 1.08 Q20 1 -0.0109 -0.1186 0.7184 11.00000 0.05 1.06 ; _shelx_res_checksum 38929 _shelx_hkl_file ; -2 0 0 843.62 26.80 -2 0 0 794.92 25.00 2 0 0 795.92 24.90 2 0 0 819.22 25.30 2 0 0 843.62 26.60 -3 0 0 30.20 4.50 -3 0 0 28.80 6.00 3 0 0 33.70 4.50 3 0 0 29.30 4.00 3 0 0 26.90 5.20 -4 0 0 1609.24 49.80 -4 0 0 1398.86 45.90 4 0 0 1459.95 45.80 4 0 0 1587.64 48.80 4 0 0 1454.75 46.60 -5 0 0 39.10 5.50 -5 0 0 32.80 9.60 5 0 0 37.00 5.90 5 0 0 36.80 7.50 5 0 0 40.60 5.70 -6 0 0 2589.64 80.49 -6 0 0 2734.83 85.99 6 0 0 2614.34 81.29 6 0 0 2588.94 83.19 6 0 0 2685.73 79.99 -7 0 0 14.70 5.90 -7 0 0 14.00 12.10 7 0 0 12.00 6.80 7 0 0 8.80 8.50 7 0 0 24.30 6.40 -8 0 0 331.97 30.00 -8 0 0 353.16 19.50 8 0 0 335.77 20.90 8 0 0 341.07 23.80 8 0 0 371.96 18.70 -9 0 0 7.70 9.00 -9 0 0 10.00 17.80 9 0 0 -1.50 14.80 9 0 0 -0.50 9.90 9 0 0 15.60 8.70 -10 0 0 479.55 41.60 -10 0 0 481.55 28.80 10 0 0 462.65 35.60 10 0 0 501.35 30.00 10 0 0 521.85 27.50 -11 0 0 -7.30 21.30 -11 0 0 0.10 14.30 11 0 0 4.10 19.70 11 0 0 31.00 17.50 11 0 0 8.90 13.20 11 -1 0 571.94 29.70 11 -1 0 510.55 38.90 11 -1 0 508.05 32.00 -11 1 0 445.66 46.60 -11 1 0 492.45 31.80 10 -1 0 279.17 27.10 10 -1 0 259.67 29.90 10 -1 0 246.08 35.50 -10 1 0 296.77 23.50 -10 1 0 293.97 37.70 9 -1 0 2.30 12.50 9 -1 0 6.90 8.80 9 -1 0 1.10 9.00 -9 1 0 -26.30 14.90 -9 1 0 4.50 7.40 8 -1 0 184.58 16.20 8 -1 0 145.99 20.40 8 -1 0 191.98 15.10 -8 1 0 217.58 25.80 -8 1 0 202.18 14.80 7 -1 0 549.45 24.20 7 -1 0 559.94 22.80 7 -1 0 592.54 27.00 -7 1 0 601.94 31.70 -7 1 0 558.44 23.60 6 -1 0 20.90 5.20 6 -1 0 12.10 5.60 6 -1 0 15.60 6.90 -6 1 0 17.70 5.90 -6 1 0 21.00 10.20 5 -1 0 1537.65 48.30 5 -1 0 1494.25 50.59 5 -1 0 1523.25 47.40 -5 1 0 1527.35 47.90 -5 1 0 1513.05 51.99 4 -1 0 1204.78 40.10 4 -1 0 1179.78 37.00 4 -1 0 1203.78 37.60 -4 1 0 1140.49 37.10 -4 1 0 1177.48 40.60 3 -1 0 6.00 4.50 3 -1 0 9.30 3.10 3 -1 0 12.50 3.00 -3 1 0 10.80 3.00 -3 1 0 11.70 5.40 2 -1 0 598.04 19.80 2 -1 0 538.85 17.70 -2 1 0 572.54 19.80 -2 1 0 527.95 17.70 -1 -1 0 1344.97 39.10 -1 -1 0 1356.16 38.70 -1 -1 0 1321.77 38.40 1 1 0 1247.48 38.70 1 1 0 1323.57 38.40 1 1 0 1316.57 38.90 -2 -1 0 7359.56 194.78 2 1 0 5913.11 193.48 2 1 0 6974.70 194.78 -3 -1 0 257.37 10.30 -3 -1 0 252.77 13.80 3 1 0 249.97 11.80 3 1 0 262.67 11.00 3 1 0 258.07 10.30 -4 -1 0 925.71 30.20 -4 -1 0 961.00 34.20 4 1 0 921.91 30.90 4 1 0 918.71 29.90 4 1 0 943.51 32.10 -5 -1 0 1406.66 45.50 -5 -1 0 1454.05 50.19 5 1 0 1441.26 46.60 5 1 0 1480.55 45.20 5 1 0 1439.56 47.40 -6 -1 0 175.48 11.20 -6 -1 0 164.78 19.30 6 1 0 143.39 12.40 6 1 0 165.08 10.90 6 1 0 159.58 13.90 -7 -1 0 902.21 32.70 -7 -1 0 904.01 40.70 7 1 0 900.41 31.90 7 1 0 932.21 35.50 7 1 0 879.31 34.10 -8 -1 0 854.71 33.60 -8 -1 0 916.71 43.80 8 1 0 872.81 32.60 8 1 0 849.91 36.30 8 1 0 887.31 35.60 -10 -1 0 287.97 33.60 -10 -1 0 305.37 25.50 10 1 0 329.27 30.80 10 1 0 316.17 23.00 10 1 0 322.17 25.80 -11 -1 0 449.66 31.30 -11 -1 0 310.97 40.40 11 1 0 427.76 28.50 11 1 0 471.65 35.20 11 1 0 393.86 30.60 11 -2 0 333.77 36.40 11 -2 0 330.67 24.70 11 -2 0 232.58 27.50 -11 2 0 307.87 25.80 -11 2 0 291.57 43.90 10 -2 0 6.40 15.70 10 -2 0 12.30 12.40 10 -2 0 10.30 10.50 -10 2 0 4.70 18.50 -10 2 0 11.00 9.90 9 -2 0 1627.54 54.39 9 -2 0 1598.44 61.39 9 -2 0 1591.74 56.19 -9 2 0 1659.73 64.09 -9 2 0 1600.44 55.39 8 -2 0 72.09 9.60 8 -2 0 45.50 9.40 8 -2 0 71.79 12.50 -8 2 0 55.89 9.30 -8 2 0 67.49 15.90 7 -2 0 359.06 17.90 7 -2 0 446.16 22.90 7 -2 0 350.56 19.20 -7 2 0 440.56 27.10 -7 2 0 418.76 19.00 6 -2 0 59.59 9.60 6 -2 0 63.99 7.80 6 -2 0 58.09 8.60 -6 2 0 58.99 7.40 -6 2 0 58.89 11.60 5 -2 0 1043.40 34.30 5 -2 0 1039.90 34.70 5 -2 0 1022.70 37.70 -5 2 0 1091.79 39.20 -5 2 0 1039.60 34.70 4 -2 0 43.90 6.00 4 -2 0 40.70 7.30 4 -2 0 38.20 4.80 -4 2 0 41.40 8.20 -4 2 0 43.50 6.10 3 -2 0 3353.66 102.09 3 -2 0 3589.84 104.79 -3 2 0 3411.26 102.19 -3 2 0 3660.23 104.89 2 -2 0 426.86 16.50 2 -2 0 448.06 14.30 -2 2 0 405.36 14.20 -2 2 0 401.46 16.30 1 -2 0 111.89 6.80 1 -2 0 124.99 5.10 -1 2 0 121.79 5.40 -1 2 0 120.29 6.70 0 -2 0 439.26 13.00 0 -2 0 437.86 14.60 0 -2 0 430.56 13.40 0 -2 0 441.66 14.00 0 2 0 433.26 13.40 0 2 0 437.76 13.00 0 2 0 441.06 13.90 -1 -2 0 1625.74 48.20 -1 -2 0 1646.84 47.90 -1 -2 0 1620.34 47.70 1 2 0 1655.03 47.90 1 2 0 1608.34 47.80 -2 -2 0 91.79 5.70 2 2 0 81.09 5.40 2 2 0 88.49 5.80 -3 -2 0 3725.73 112.59 -3 -2 0 3982.80 115.09 3 2 0 3901.51 113.49 3 2 0 3907.21 113.69 3 2 0 3860.31 112.39 -4 -2 0 31.90 8.50 -4 -2 0 35.50 5.00 4 2 0 24.40 4.90 4 2 0 30.00 5.10 4 2 0 34.50 4.70 -5 -2 0 392.76 22.30 -5 -2 0 376.36 15.90 5 2 0 394.56 15.60 5 2 0 369.86 17.10 5 2 0 388.86 17.20 -6 -2 0 23.80 11.10 -6 -2 0 7.40 5.40 6 2 0 -4.00 5.60 6 2 0 -0.50 6.20 6 2 0 5.50 5.40 -7 -2 0 588.64 23.70 -7 -2 0 663.53 34.90 7 2 0 607.04 23.80 7 2 0 649.34 27.00 7 2 0 549.05 25.80 -8 -2 0 96.09 18.10 -8 -2 0 123.19 14.20 8 2 0 113.89 13.20 8 2 0 110.79 13.50 8 2 0 91.89 13.70 -9 -2 0 1463.55 59.29 -9 -2 0 1517.85 53.79 9 2 0 1584.64 55.69 9 2 0 1524.65 51.09 9 2 0 1468.15 55.19 -10 -2 0 -28.90 19.50 -10 -2 0 10.50 13.30 10 2 0 -15.70 15.10 10 2 0 3.70 12.60 10 2 0 12.80 11.20 12 -3 0 9.00 23.00 12 -3 0 25.00 14.50 12 -3 0 -9.80 14.50 -12 3 0 8.00 15.80 11 -3 0 395.16 30.00 11 -3 0 490.55 42.00 11 -3 0 488.05 28.70 -11 3 0 449.36 29.40 -11 3 0 464.55 45.90 10 -3 0 627.74 29.10 10 -3 0 611.04 38.70 10 -3 0 622.54 31.70 -10 3 0 632.84 42.70 -10 3 0 641.14 29.80 9 -3 0 41.20 12.80 8 -3 0 472.75 22.70 8 -3 0 480.25 27.30 8 -3 0 502.65 21.90 -8 3 0 466.75 22.40 -8 3 0 465.15 32.40 7 -3 0 534.65 21.90 7 -3 0 518.65 22.50 7 -3 0 527.35 26.70 -7 3 0 531.85 29.80 -7 3 0 557.04 23.00 6 -3 0 48.10 9.20 6 -3 0 58.09 8.10 6 -3 0 45.70 6.80 -6 3 0 64.19 7.60 -6 3 0 61.39 11.50 5 -3 0 1158.98 38.20 5 -3 0 1181.58 38.20 5 -3 0 1182.78 42.20 -5 3 0 1183.68 38.50 -5 3 0 1187.48 42.80 4 -3 0 2104.69 67.19 4 -3 0 2107.19 63.89 -4 3 0 2145.59 67.49 -4 3 0 2099.49 63.99 3 -3 0 58.79 5.90 3 -3 0 55.39 7.00 -3 3 0 56.79 6.00 -3 3 0 69.39 9.70 2 -3 0 5899.91 171.48 2 -3 0 5830.92 169.48 -2 3 0 5921.01 171.28 -2 3 0 5916.61 169.48 1 -3 0 3274.37 96.89 1 -3 0 3302.27 96.39 1 -3 0 3318.27 95.49 -1 3 0 3286.77 96.49 -1 3 0 3268.97 95.39 -1 3 0 3373.16 96.69 0 -3 0 83.59 6.50 0 -3 0 73.39 6.00 0 -3 0 77.79 3.70 0 -3 0 73.79 4.60 0 3 0 72.99 5.50 0 3 0 78.39 6.20 0 3 0 77.69 3.60 0 3 0 78.49 4.70 -1 -3 0 383.76 15.30 -1 -3 0 381.56 13.50 -1 -3 0 385.66 13.90 -1 -3 0 389.96 13.10 1 3 0 395.16 13.00 -2 -3 0 1852.31 58.89 -2 -3 0 2245.58 60.69 2 3 0 1897.31 59.29 -3 -3 0 18.10 6.20 -3 -3 0 26.70 4.10 3 3 0 23.60 4.20 3 3 0 22.60 4.30 3 3 0 21.60 4.00 -4 -3 0 868.91 28.50 -4 -3 0 880.11 32.50 4 3 0 857.21 29.40 4 3 0 866.51 29.10 4 3 0 851.21 28.00 -5 -3 0 1529.75 52.59 -5 -3 0 1462.55 47.70 5 3 0 1541.85 47.00 5 3 0 1541.95 49.10 5 3 0 1493.05 48.40 -6 -3 0 15.00 5.40 -6 -3 0 -10.90 9.50 6 3 0 5.80 6.20 6 3 0 15.70 7.00 6 3 0 1.60 5.30 -7 -3 0 166.38 17.30 -7 -3 0 168.58 12.50 7 3 0 134.99 15.50 7 3 0 142.69 15.70 7 3 0 157.78 12.90 -8 -3 0 500.15 31.60 -8 -3 0 465.65 23.20 8 3 0 501.45 26.40 8 3 0 471.95 25.70 8 3 0 499.35 22.00 -9 -3 0 33.70 11.20 -9 -3 0 28.80 16.90 9 3 0 26.80 11.80 -10 -3 0 198.18 24.70 -10 -3 0 155.28 25.90 10 3 0 243.28 25.40 12 -4 0 373.46 55.39 12 -4 0 440.06 33.20 -12 4 0 367.86 31.70 -12 4 0 436.06 65.19 11 -4 0 36.50 22.40 11 -4 0 33.40 13.30 11 -4 0 18.50 11.30 -11 4 0 24.60 24.00 -11 4 0 56.39 15.60 10 -4 0 173.88 17.90 10 -4 0 172.28 17.80 10 -4 0 151.68 22.20 -10 4 0 163.58 23.30 -10 4 0 172.08 18.00 9 -4 0 0.90 7.40 9 -4 0 3.90 8.10 9 -4 0 -2.70 13.80 -9 4 0 5.10 13.10 -9 4 0 10.70 8.00 8 -4 0 470.75 21.80 8 -4 0 477.25 29.10 8 -4 0 469.45 22.10 -8 4 0 483.75 22.70 -8 4 0 450.15 31.60 7 -4 0 23.50 5.50 7 -4 0 15.30 6.40 7 -4 0 11.00 8.10 -7 4 0 26.80 7.20 -7 4 0 6.80 11.10 6 -4 0 2322.07 72.29 6 -4 0 2386.86 72.59 6 -4 0 2297.57 77.29 -6 4 0 2406.06 77.89 -6 4 0 2351.26 72.99 5 -4 0 -5.20 4.10 5 -4 0 0.10 3.90 5 -4 0 -2.50 6.70 -5 4 0 -5.10 6.90 -5 4 0 2.50 4.70 4 -4 0 667.33 22.70 4 -4 0 636.24 26.10 -4 4 0 641.94 22.60 -4 4 0 615.44 26.50 3 -4 0 12.00 3.90 3 -4 0 15.20 5.80 -3 4 0 11.80 3.60 -3 4 0 14.10 6.50 2 -4 0 2525.75 75.39 2 -4 0 2477.55 73.09 -2 4 0 2489.75 74.99 -2 4 0 2430.26 72.99 1 -4 0 29.90 4.90 1 -4 0 27.50 3.40 1 -4 0 23.80 5.10 -1 4 0 23.50 4.50 -1 4 0 26.50 5.10 -1 4 0 33.30 4.00 0 -4 0 8201.78 239.08 0 -4 0 8375.16 239.88 0 4 0 8361.76 239.98 0 4 0 8316.67 238.18 -1 -4 0 100.59 7.30 -1 -4 0 105.09 9.20 -1 -4 0 106.99 6.00 -1 -4 0 92.69 7.00 1 4 0 103.59 5.40 -2 -4 0 589.74 19.60 -2 -4 0 483.65 17.80 2 4 0 478.75 17.60 -3 -4 0 97.59 7.10 -3 -4 0 87.09 11.20 3 4 0 95.99 7.20 -4 -4 0 2096.59 66.49 -4 -4 0 2325.47 70.09 4 4 0 2196.88 67.69 -5 -4 0 0.60 4.00 -5 -4 0 -5.40 8.70 5 4 0 -10.30 4.70 -6 -4 0 1971.90 66.29 -6 -4 0 1876.51 60.59 6 4 0 1953.20 62.59 -7 -4 0 -1.50 11.20 -7 -4 0 5.80 6.40 7 4 0 1.20 8.10 -8 -4 0 64.19 10.90 -8 -4 0 65.29 15.90 8 4 0 68.39 12.40 -9 -4 0 6.80 10.50 -9 -4 0 9.10 18.80 9 4 0 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2042.90 62.19 1 6 0 2074.99 60.79 -2 -6 0 110.29 12.90 -2 -6 0 93.49 7.70 -2 -6 0 100.09 10.00 2 6 0 65.99 5.80 -3 -6 0 2114.59 63.99 -3 -6 0 2048.59 65.39 -3 -6 0 2139.69 68.69 3 6 0 2087.99 63.89 -4 -6 0 2.90 4.60 -4 -6 0 6.10 8.30 4 6 0 0.40 3.90 -5 -6 0 118.19 17.80 -5 -6 0 120.29 10.10 5 6 0 109.49 10.90 -6 -6 0 113.59 15.10 -6 -6 0 80.09 10.90 6 6 0 83.29 10.50 -7 -6 0 945.21 34.90 -7 -6 0 849.52 41.20 7 6 0 930.11 36.50 -8 -6 0 50.29 17.00 -8 -6 0 54.39 11.60 -9 -6 0 918.61 38.80 -9 -6 0 936.51 48.00 9 6 0 909.01 41.70 12 -7 0 25.20 13.00 12 -7 0 3.30 26.00 12 -7 0 7.20 14.80 -12 7 0 47.20 15.80 11 -7 0 285.47 42.10 11 -7 0 278.77 28.70 -11 7 0 294.37 26.30 10 -7 0 606.34 43.00 10 -7 0 631.04 29.10 10 -7 0 582.54 28.90 -10 7 0 560.04 31.40 8 -7 0 539.05 23.10 8 -7 0 518.75 24.70 8 -7 0 551.54 33.70 -8 7 0 523.15 25.10 -8 7 0 557.34 32.70 7 -7 0 463.75 27.60 7 -7 0 458.25 19.80 7 -7 0 465.65 21.90 -7 7 0 443.16 21.20 -7 7 0 479.75 29.60 6 -7 0 59.09 12.30 6 -7 0 36.80 5.80 6 -7 0 53.09 7.70 -6 7 0 44.70 7.60 -6 7 0 47.50 11.50 5 -7 0 706.53 32.30 5 -7 0 750.12 27.40 -5 7 0 711.33 31.80 -5 7 0 743.13 26.80 4 -7 0 2184.98 71.49 4 -7 0 2155.38 66.99 -4 7 0 2155.98 66.69 -4 7 0 2219.88 70.89 3 -7 0 241.68 12.50 3 -7 0 253.17 17.00 -3 7 0 242.78 16.10 -3 7 0 241.78 11.40 -3 7 0 250.17 14.60 2 -7 0 1297.27 43.30 2 -7 0 1289.27 44.00 2 -7 0 1295.67 41.00 -2 7 0 1314.47 40.40 -2 7 0 1327.67 43.30 -2 7 0 1279.67 43.90 1 -7 0 1171.28 39.10 1 -7 0 1111.69 38.30 1 -7 0 1160.58 36.00 -1 7 0 1096.69 39.20 -1 7 0 1142.99 35.30 0 -7 0 320.67 15.20 0 -7 0 332.17 12.00 0 -7 0 350.66 17.60 0 7 0 325.67 17.00 -1 -7 0 315.97 18.00 -1 -7 0 320.77 14.30 -1 -7 0 316.27 14.20 1 7 0 322.07 12.20 -2 -7 0 969.80 32.00 -2 -7 0 944.41 35.80 -2 -7 0 911.81 31.50 2 7 0 920.71 30.20 -3 -7 0 267.27 13.20 -3 -7 0 242.18 19.30 -3 -7 0 239.28 15.60 3 7 0 242.08 12.10 -4 -7 0 446.16 22.70 -4 -7 0 419.86 18.80 -4 -7 0 486.35 26.40 4 7 0 419.56 19.00 -5 -7 0 590.34 24.30 -5 -7 0 602.74 31.70 -5 -7 0 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0 2068.99 62.99 2 -8 0 2029.70 66.19 -2 8 0 2034.60 64.89 -2 8 0 2083.79 66.39 1 -8 0 19.30 6.80 1 -8 0 19.10 4.60 1 -8 0 16.90 6.20 -1 8 0 20.60 3.90 -1 8 0 20.40 6.20 -1 8 0 23.40 6.60 0 -8 0 4908.51 146.19 0 -8 0 4892.71 144.19 0 8 0 4815.82 146.49 -1 -8 0 -1.70 6.80 -1 -8 0 8.10 4.60 -1 -8 0 11.60 5.70 1 8 0 7.50 3.20 -3 -8 0 69.49 9.80 -3 -8 0 68.09 14.80 -3 -8 0 75.79 9.80 3 8 0 69.39 8.60 -4 -8 0 2433.36 77.29 -4 -8 0 2161.88 69.79 -4 -8 0 2246.98 71.69 4 8 0 2165.28 69.99 -5 -8 0 7.60 10.50 -5 -8 0 -1.90 6.20 5 8 0 -0.10 6.70 -6 -8 0 605.34 26.30 6 8 0 618.74 27.70 -7 -8 0 26.20 9.60 -7 -8 0 21.80 14.80 7 8 0 21.30 10.80 -8 -8 0 19.20 16.90 -8 -8 0 -6.00 11.20 -8 -8 0 1.90 33.80 8 8 0 5.30 12.90 12 -9 0 1.30 15.00 12 -9 0 19.30 27.30 12 -9 0 3.00 12.30 -12 9 0 3.00 15.20 11 -9 0 477.05 25.50 11 -9 0 451.75 45.60 11 -9 0 428.56 28.10 -11 9 0 447.86 42.80 -11 9 0 419.56 29.90 10 -9 0 81.29 24.70 10 -9 0 84.79 12.00 9 -9 0 138.49 15.10 9 -9 0 128.59 20.90 9 -9 0 134.49 17.20 -9 9 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2 254.27 34.10 -9 -7 2 249.18 37.30 8 7 -2 -20.00 17.10 -8 -7 2 -0.30 10.10 -8 -7 2 -11.60 16.40 7 7 -2 383.46 22.80 -7 -7 2 416.96 23.50 -7 -7 2 397.46 29.80 6 7 -2 162.38 14.50 -6 -7 2 156.68 15.70 -6 -7 2 180.48 20.70 5 7 -2 1.40 5.80 -5 -7 2 -4.80 10.70 -5 -7 2 5.60 5.90 4 7 -2 91.99 12.40 4 7 -2 102.59 13.00 4 7 -2 124.89 9.80 -4 -7 2 122.29 17.60 -4 -7 2 128.49 16.00 -4 -7 2 115.99 11.20 3 7 -2 612.74 21.30 3 7 -2 553.34 23.10 3 7 -2 569.74 22.80 -3 -7 2 609.84 27.60 -3 -7 2 571.54 24.60 -3 -7 2 574.14 23.10 2 7 -2 29.50 3.90 2 7 -2 32.30 5.80 2 7 -2 24.60 7.00 -2 -7 2 28.60 7.00 -2 -7 2 31.20 8.80 -2 -7 2 28.50 6.00 1 7 -2 2023.40 58.99 1 7 -2 2006.20 62.19 1 7 -2 1872.91 60.99 -1 -7 2 2060.39 64.09 -1 -7 2 1996.90 61.59 -1 -7 2 2007.20 62.59 0 7 -2 133.09 8.20 0 7 -2 108.09 11.30 0 7 -2 107.29 11.60 0 -7 2 111.39 11.20 0 -7 2 111.99 10.80 -1 7 -2 37.80 6.90 -1 7 -2 45.90 5.70 -1 7 -2 39.50 7.40 1 -7 2 34.70 5.90 1 -7 2 33.00 7.30 1 -7 2 47.50 5.80 -2 7 -2 370.76 19.10 -2 7 -2 343.87 16.90 -2 7 -2 355.76 14.30 2 -7 2 343.47 15.20 2 -7 2 343.47 18.80 -3 7 -2 712.23 25.60 -3 7 -2 715.13 27.40 -3 7 -2 736.93 30.20 3 -7 2 749.73 30.20 3 -7 2 745.13 26.10 -4 7 -2 269.27 19.40 -4 7 -2 292.97 14.30 4 -7 2 294.07 14.70 4 -7 2 295.87 18.90 4 -7 2 291.87 11.10 -5 7 -2 772.02 28.60 -5 7 -2 796.32 34.00 5 -7 2 787.82 25.90 5 -7 2 761.92 28.40 5 -7 2 768.92 32.90 -6 7 -2 121.09 11.60 -6 7 -2 116.09 15.20 6 -7 2 114.69 9.60 6 -7 2 124.09 12.20 6 -7 2 116.39 14.10 -7 7 -2 28.70 15.30 7 -7 2 77.49 13.70 7 -7 2 33.30 7.40 -8 7 -2 149.09 18.00 -8 7 -2 131.09 15.20 8 -7 2 134.29 15.60 8 -7 2 151.78 19.70 8 -7 2 130.89 12.60 -9 7 -2 1261.07 47.80 -9 7 -2 1352.36 66.09 9 -7 2 1298.27 56.59 9 -7 2 1298.17 45.90 9 -7 2 1321.67 47.10 -10 7 -2 62.99 14.20 -10 7 -2 102.49 18.30 10 -7 2 55.89 10.40 10 -7 2 65.39 12.30 10 -7 2 90.69 20.80 -11 7 -2 185.18 27.80 -11 7 -2 194.18 25.00 11 -7 2 189.68 24.80 -12 7 -2 21.20 16.70 12 -7 2 33.50 28.60 12 -7 2 30.80 15.90 12 -7 2 22.10 13.40 9 6 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12 -6 12.30 13.40 4 -12 6 5.00 12.10 4 -12 6 33.00 8.50 -5 12 -6 284.07 19.60 -5 12 -6 380.16 28.80 -5 12 -6 292.77 20.80 5 -12 6 274.17 26.00 -6 12 -6 5.50 14.50 -6 12 -6 4.10 8.40 -6 12 -6 4.70 9.70 6 -12 6 -11.40 13.00 6 -12 6 12.70 8.80 -7 12 -6 463.05 28.30 -7 12 -6 366.96 25.20 7 -12 6 333.07 33.00 -8 12 -6 0.70 13.00 -8 12 -6 7.90 21.80 8 -12 6 0.60 9.00 8 -12 6 2.70 21.80 8 -12 6 3.30 6.40 -9 12 -6 620.34 46.60 -9 12 -6 677.63 36.50 9 -12 6 621.44 47.40 9 -12 6 749.13 33.90 9 -12 6 701.13 29.10 -10 12 -6 -27.80 13.90 10 -12 6 22.50 14.50 10 -12 6 9.80 10.80 10 -12 6 -2.10 22.70 6 11 -6 0.20 16.40 6 11 -6 0.20 9.80 6 11 -6 -0.20 17.80 -6 -11 6 1.60 17.00 -6 -11 6 -22.30 14.40 5 11 -6 233.58 28.50 5 11 -6 317.17 18.70 5 11 -6 234.68 30.20 -5 -11 6 259.97 25.10 -5 -11 6 236.98 25.90 4 11 -6 465.55 28.60 4 11 -6 443.16 30.40 4 11 -6 439.36 21.00 -4 -11 6 490.95 27.90 -4 -11 6 479.95 29.90 -4 -11 6 438.96 27.80 3 11 -6 195.08 19.30 3 11 -6 153.18 16.70 3 11 -6 134.89 12.10 -3 -11 6 145.29 18.10 -3 -11 6 155.08 16.90 -3 -11 6 145.79 19.60 2 11 -6 402.96 16.60 2 11 -6 424.26 27.70 2 11 -6 430.56 24.30 -2 -11 6 414.56 23.80 -2 -11 6 402.56 23.50 -2 -11 6 403.76 25.60 1 11 -6 808.12 25.90 1 11 -6 776.72 36.40 1 11 -6 777.82 32.20 -1 -11 6 803.22 32.10 -1 -11 6 749.62 33.70 -1 -11 6 809.12 34.10 0 11 -6 9.60 10.10 0 11 -6 -1.10 6.80 0 -11 6 0.60 5.60 0 -11 6 3.90 8.20 0 -11 6 9.80 8.00 -1 11 -6 507.05 23.40 -1 11 -6 482.95 23.70 -1 11 -6 539.45 29.30 1 -11 6 511.95 24.00 1 -11 6 507.65 26.20 1 -11 6 489.75 24.30 -2 11 -6 545.05 24.90 -2 11 -6 553.14 25.50 -2 11 -6 574.64 31.80 2 -11 6 541.45 28.50 2 -11 6 553.74 25.40 -3 11 -6 48.10 8.70 3 -11 6 54.79 11.70 -4 11 -6 258.57 17.70 -4 11 -6 273.57 18.60 -4 11 -6 243.28 26.00 4 -11 6 270.17 23.10 4 -11 6 271.27 18.70 -5 11 -6 1375.36 48.20 -5 11 -6 1310.97 48.10 -5 11 -6 1392.16 56.09 5 -11 6 1426.96 48.60 5 -11 6 1343.37 54.09 -6 11 -6 8.20 13.00 -6 11 -6 -4.60 9.00 -6 11 -6 1.30 8.90 6 -11 6 10.40 7.80 6 -11 6 3.30 12.30 -7 11 -6 364.46 24.40 7 -11 6 383.06 22.70 7 -11 6 337.77 30.90 -8 11 -6 549.15 35.90 8 -11 6 577.14 24.50 8 -11 6 569.44 39.70 -9 11 -6 43.10 14.80 9 -11 6 5.90 9.50 9 -11 6 31.10 9.60 9 -11 6 31.60 21.50 -10 11 -6 164.98 20.10 -10 11 -6 153.48 25.90 10 -11 6 178.98 21.20 10 -11 6 178.68 22.70 10 -11 6 147.29 27.70 7 10 -6 1.80 11.90 7 10 -6 16.80 18.80 7 10 -6 12.40 17.50 -7 -10 6 18.90 13.30 -7 -10 6 -3.60 19.00 -7 -10 6 -9.20 16.50 6 10 -6 1704.43 64.69 6 10 -6 1654.13 61.79 6 10 -6 1744.13 57.89 -6 -10 6 1676.33 61.39 -6 -10 6 1641.74 62.79 5 10 -6 29.50 8.60 5 10 -6 49.00 15.10 5 10 -6 28.40 16.70 -5 -10 6 23.10 12.90 -5 -10 6 63.29 15.70 -5 -10 6 29.60 10.80 4 10 -6 153.18 17.40 4 10 -6 136.39 16.10 4 10 -6 128.79 12.80 -4 -10 6 131.29 16.80 -4 -10 6 132.29 17.50 -4 -10 6 136.49 15.20 3 10 -6 9.30 11.90 3 10 -6 3.70 9.20 3 10 -6 4.70 5.30 -3 -10 6 5.60 9.10 -3 -10 6 -6.80 8.50 -3 -10 6 11.40 9.90 2 10 -6 1909.21 65.49 2 10 -6 1920.21 64.29 -2 -10 6 1733.43 63.49 -2 -10 6 1937.11 63.69 -2 -10 6 1988.60 64.99 1 10 -6 18.50 11.20 1 10 -6 23.40 8.50 -1 -10 6 29.20 8.20 -1 -10 6 22.60 8.40 0 10 -6 1463.05 50.09 0 10 -6 1499.25 54.19 0 -10 6 1505.35 50.19 0 -10 6 1466.85 51.99 0 -10 6 1427.66 50.19 -1 10 -6 112.79 15.60 -1 10 -6 113.49 11.90 -1 10 -6 104.79 12.30 1 -10 6 103.09 13.50 1 -10 6 106.59 13.30 1 -10 6 108.19 13.00 -2 10 -6 186.78 14.80 -2 10 -6 184.88 14.00 -2 10 -6 202.08 20.60 2 -10 6 183.28 18.50 2 -10 6 176.68 14.80 -3 10 -6 106.39 12.30 -3 10 -6 114.59 17.00 -3 10 -6 87.79 11.00 3 -10 6 108.29 14.30 -4 10 -6 724.23 28.50 -4 10 -6 597.04 41.00 -4 10 -6 704.23 28.50 4 -10 6 737.43 34.00 4 -10 6 722.13 28.90 -5 10 -6 -11.70 7.00 -5 10 -6 4.00 8.00 -5 10 -6 -1.20 11.90 5 -10 6 5.60 10.00 5 -10 6 -2.60 6.20 -6 10 -6 837.02 34.00 -6 10 -6 815.82 41.00 6 -10 6 792.32 32.90 6 -10 6 780.92 38.40 -7 10 -6 8.70 9.60 7 -10 6 -14.10 13.60 7 -10 6 2.70 5.80 7 -10 6 4.40 8.00 -8 10 -6 44.30 13.60 8 -10 6 76.49 12.20 8 -10 6 55.79 19.50 8 -10 6 68.09 10.00 -9 10 -6 5.70 13.30 9 -10 6 8.50 9.90 9 -10 6 -5.80 19.80 -10 10 -6 321.27 42.60 -10 10 -6 322.37 28.30 10 -10 6 328.07 39.10 10 -10 6 354.16 24.60 8 9 -6 308.27 26.80 8 9 -6 319.67 36.20 8 9 -6 390.76 33.20 -8 -9 6 246.28 32.90 -8 -9 6 285.77 34.90 -8 -9 6 298.27 28.70 7 9 -6 405.66 30.80 7 9 -6 407.46 25.70 7 9 -6 446.56 35.60 -7 -9 6 456.45 31.70 -7 -9 6 375.36 30.90 -7 -9 6 368.16 31.50 6 9 -6 41.00 17.20 6 9 -6 45.10 13.80 6 9 -6 31.10 9.40 -6 -9 6 24.90 10.70 -6 -9 6 34.10 14.80 5 9 -6 488.75 32.00 5 9 -6 493.35 23.30 5 9 -6 522.35 29.30 -5 -9 6 502.55 26.60 -5 -9 6 527.45 31.50 -5 -9 6 503.05 28.90 4 9 -6 1352.16 49.99 4 9 -6 1309.37 50.29 4 9 -6 1325.47 44.40 -4 -9 6 1337.47 48.40 -4 -9 6 1369.26 51.39 -4 -9 6 1350.76 49.30 3 9 -6 13.00 9.30 3 9 -6 15.80 11.10 -3 -9 6 5.20 9.70 -3 -9 6 12.10 9.10 -3 -9 6 11.30 7.80 2 9 -6 623.34 29.80 2 9 -6 589.24 27.50 -2 -9 6 625.34 27.40 -2 -9 6 640.34 28.40 -2 -9 6 638.44 28.60 1 9 -6 1156.78 40.10 1 9 -6 1113.09 42.80 -1 -9 6 1097.59 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7 18 0.43 0.00 -3 7 18 0.17 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 50315) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.315 0.679 0.698 9 0 ' ' 2 0.684 0.321 0.302 9 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 2.110 -1 1 0 2.091 0 1 0 1.445 0 -1 1 1.737 0 0 1 1.322 0 1 1 2.159 0 6 2 9.640 -2 2 4 6.561 -3 3 5 8.877 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL MR344_2.res in P-1 CELL 10.4332 15.2583 15.9246 98.92 98.11 109.03 SPGR P-1 # Solvent Accessible Volume = 19.8 # Electrons Found in S.A.V. = 0.0 # Note: Atoms in Void as Cxxx and Qxxx all others Q101 0.631 0.623 0.344 ! 7.62 eA-3 Q102 0.859 0.126 0.058 ! 6.15 eA-3 Q103 0.679 0.892 0.483 ! 5.12 eA-3 Q104 0.834 0.370 0.124 ! 4.95 eA-3 Q105 0.218 0.888 0.032 ! 4.13 eA-3 Q106 0.952 0.106 0.161 ! 3.87 eA-3 Q107 0.710 0.646 0.419 ! 3.58 eA-3 Q108 0.757 0.371 0.026 ! 3.17 eA-3 Q109 0.540 0.625 0.245 ! 2.86 eA-3 Q110 0.506 0.875 0.295 ! 2.85 eA-3 Q111 0.239 0.113 0.423 ! 2.76 eA-3 Q112 0.624 0.863 0.355 ! 2.56 eA-3 Q113 0.891 0.410 0.214 ! 2.53 eA-3 Q114 0.010 0.372 0.302 ! 1.89 eA-3 Q115 0.432 0.659 0.186 ! 1.87 eA-3 Q116 0.203 0.355 0.483 ! 1.54 eA-3 Q117 0.375 0.910 0.237 ! 1.36 eA-3 Q118 0.178 0.620 0.033 ! 1.35 eA-3 Q119 0.896 0.640 0.263 ! 1.35 eA-3 Q120 0.851 0.653 0.417 ! 1.33 eA-3 Q121 0.333 0.657 0.106 ! 1.33 eA-3 Q122 0.067 0.091 0.217 ! 1.32 eA-3 Q123 0.765 0.612 0.360 ! 1.32 eA-3 Q124 0.097 0.348 0.328 ! 1.31 eA-3 Q125 0.148 0.881 0.079 ! 1.28 eA-3 Q126 0.135 0.356 0.356 ! 1.28 eA-3 Q127 1.007 0.109 0.277 ! 1.27 eA-3 Q128 0.656 0.379 0.276 ! 1.27 eA-3 Q129 0.770 0.568 0.279 ! 1.24 eA-3 Q130 0.573 0.374 0.187 ! 1.20 eA-3 Q131 1.006 0.995 0.325 ! 1.13 eA-3 Q132 0.867 0.110 0.203 ! 1.13 eA-3 Q133 0.460 0.876 0.420 ! 1.11 eA-3 Q134 0.380 0.156 0.172 ! 1.09 eA-3 Q135 0.333 0.904 0.129 ! 1.08 eA-3 Q136 0.400 0.829 0.340 ! 1.08 eA-3 Q137 0.697 0.902 0.346 ! 1.06 eA-3 Q138 0.034 0.061 0.453 ! 1.03 eA-3 Q139 0.389 0.668 0.065 ! 1.01 eA-3 Q140 0.448 0.608 0.127 ! 1.01 eA-3 Q141 0.492 0.502 0.314 ! 1.01 eA-3 Q142 0.410 0.176 0.352 ! 1.01 eA-3 Q143 0.422 0.472 0.124 ! 1.00 eA-3 Q144 0.135 0.247 0.186 ! 1.00 eA-3 Q145 0.959 0.376 0.235 ! 1.00 eA-3 Q146 0.944 0.202 0.104 ! 1.00 eA-3 Q147 0.164 0.173 0.220 ! 0.98 eA-3 Q148 0.278 0.876 0.114 ! 0.97 eA-3 Q149 0.282 0.114 0.358 ! 0.95 eA-3 Q150 1.008 0.208 0.437 ! 0.95 eA-3 Q151 0.040 0.999 0.467 ! 0.95 eA-3 Q152 0.794 0.890 0.484 ! 0.94 eA-3 Q153 0.577 0.158 0.307 ! 0.93 eA-3 Q154 0.412 0.598 0.251 ! 0.93 eA-3 Q155 0.020 0.162 0.248 ! 0.93 eA-3 Q156 0.329 0.920 0.187 ! 0.91 eA-3 Q157 0.993 0.189 0.285 ! 0.90 eA-3 Q158 0.714 0.953 0.454 ! 0.90 eA-3 Q159 0.841 0.284 0.484 ! 0.90 eA-3 Q160 0.118 0.158 0.251 ! 0.89 eA-3 Q161 0.841 0.888 0.020 ! 0.89 eA-3 Q162 0.457 0.716 0.139 ! 0.89 eA-3 Q163 0.317 0.285 0.438 ! 0.88 eA-3 Q164 0.065 0.187 0.469 ! 0.88 eA-3 Q165 0.886 0.318 0.091 ! 0.88 eA-3 Q166 0.279 0.623 0.066 ! 0.87 eA-3 Q167 0.869 0.357 0.282 ! 0.87 eA-3 Q168 0.340 0.594 0.173 ! 0.86 eA-3 Q169 0.523 0.906 0.487 ! 0.86 eA-3 Q170 0.469 0.406 0.454 ! 0.86 eA-3 Q171 0.741 0.368 0.378 ! 0.86 eA-3 Q172 0.948 0.060 0.219 ! 0.86 eA-3 Q173 0.620 0.518 0.403 ! 0.85 eA-3 Q174 0.781 0.200 0.300 ! 0.85 eA-3 Q175 0.852 0.487 0.373 ! 0.85 eA-3 Q176 0.787 0.347 0.245 ! 0.85 eA-3 Q177 0.621 0.644 0.191 ! 0.85 eA-3 Q178 0.259 0.380 0.420 ! 0.84 eA-3 Q179 0.246 0.814 0.036 ! 0.84 eA-3 Q180 0.436 0.892 0.174 ! 0.84 eA-3 Q181 0.907 0.313 0.283 ! 0.83 eA-3 Q182 0.254 0.361 0.175 ! 0.83 eA-3 Q183 0.724 0.662 0.281 ! 0.83 eA-3 Q184 0.561 0.283 0.395 ! 0.83 eA-3 Q185 0.452 0.107 0.014 ! 0.83 eA-3 Q186 0.775 0.393 0.171 ! 0.83 eA-3 Q187 0.603 0.240 0.002 ! 0.82 eA-3 Q188 0.651 0.326 0.170 ! 0.82 eA-3 Q189 0.759 0.876 0.284 ! 0.82 eA-3 Q190 0.915 0.457 0.163 ! 0.82 eA-3 Q191 0.719 0.578 0.469 ! 0.82 eA-3 Q192 0.283 0.951 0.169 ! 0.81 eA-3 Q193 0.303 0.987 0.063 ! 0.81 eA-3 Q194 0.927 0.363 0.344 ! 0.81 eA-3 Q195 0.992 0.919 0.078 ! 0.80 eA-3 Q196 0.867 0.019 0.407 ! 0.80 eA-3 Q197 0.551 0.764 0.484 ! 0.80 eA-3 Q198 0.023 0.935 0.219 ! 0.80 eA-3 Q199 0.180 0.094 0.327 ! 0.80 eA-3 ) ; _shelx_fab_checksum 43245 #=================================================================== _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===============================================