# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_rm1bw_trans _database_code_depnum_ccdc_archive 'CCDC 917693' #TrackingRef 'SnDPM.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common MRK-RS-SndPM _chemical_melting_point ? _chemical_formula_moiety 'C32 H26 Cl2 N4 O2 Sn' _chemical_formula_sum 'C32 H26 Cl2 N4 O2 Sn' _chemical_formula_weight 688.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.5375(2) _cell_length_b 21.9688(4) _cell_length_c 17.2218(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.703(2) _cell_angle_gamma 90.00 _cell_volume 2910.49(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100.10(14) _cell_measurement_reflns_used 24641 _cell_measurement_theta_min 2.2670 _cell_measurement_theta_max 30.8336 _exptl_crystal_description fragment _exptl_crystal_colour orange _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.570 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 1.099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.96181 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.10(14) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1419 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51960 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0151 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 28.99 _reflns_number_total 7726 _reflns_number_gt 7175 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution ; SIR-92 (A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi, J. Appl. Crystallogr. 1993, 26, 343-350.) ; _computing_structure_refinement ; SHELXL-97 (G. M. Sheldrick, Acta Cryst. (2008). A64, 112-122) ; _computing_molecular_graphics ; ORTEP3 for Windows (L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.) ; _computing_publication_material ; WinGX v1.80.05 (L. J. Farrugia, J. Appl. Cryst., 1999, 32, 837-838.) ; _refine_special_details ; All H atoms were refined using a riding model, with a common U restrained to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement parameter of the parent atom. Methyl groups were treated as rigid bodies and allowed to rotate about the E-CH3 bond. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+2.2975P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7726 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0197 _refine_ls_wR_factor_ref 0.0463 _refine_ls_wR_factor_gt 0.0450 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.088133(11) 0.205727(4) 0.202912(6) 0.01100(3) Uani 1 1 d . . . Cl1 Cl 0.02197(4) 0.128451(15) 0.28338(2) 0.01598(7) Uani 1 1 d . . . Cl2 Cl 0.30894(4) 0.250313(16) 0.33113(2) 0.01831(7) Uani 1 1 d . . . O1 O -0.55416(13) 0.52225(4) -0.13454(7) 0.0165(2) Uani 1 1 d . . . O101 O 0.21191(17) 0.01386(6) -0.23841(8) 0.0309(3) Uani 1 1 d . . . N1 N -0.10949(15) 0.26418(5) 0.20525(7) 0.0128(2) Uani 1 1 d . . . N2 N 0.12296(15) 0.27455(5) 0.12182(8) 0.0139(2) Uani 1 1 d . . . N101 N -0.10003(15) 0.16617(5) 0.08469(7) 0.0129(2) Uani 1 1 d . . . N102 N 0.27542(15) 0.15034(5) 0.18465(8) 0.0137(2) Uani 1 1 d . . . C1 C -0.18945(18) 0.25716(6) 0.25727(9) 0.0154(3) Uani 1 1 d . . . H1 H -0.1582 0.2276 0.3017 0.018 Uiso 1 1 calc R . . C2 C -0.32483(19) 0.29935(6) 0.23697(9) 0.0165(3) Uani 1 1 d . . . H2 H -0.3998 0.3034 0.2644 0.020 Uiso 1 1 calc R . . C3 C -0.32782(17) 0.33397(6) 0.16917(9) 0.0144(3) Uani 1 1 d . . . H3 H -0.4060 0.3663 0.1411 0.017 Uiso 1 1 calc R . . C4 C -0.19268(17) 0.31237(6) 0.14918(9) 0.0130(2) Uani 1 1 d . . . C5 C -0.14397(17) 0.33623(6) 0.08696(9) 0.0126(2) Uani 1 1 d . . . C6 C -0.00099(18) 0.31806(6) 0.07298(9) 0.0140(3) Uani 1 1 d . . . C7 C 0.04436(19) 0.33959(7) 0.00747(10) 0.0183(3) Uani 1 1 d . . . H7 H -0.0176 0.3690 -0.0354 0.022 Uiso 1 1 calc R . . C8 C 0.1944(2) 0.31009(7) 0.01747(11) 0.0216(3) Uani 1 1 d . . . H8 H 0.2560 0.3153 -0.0166 0.026 Uiso 1 1 calc R . . C9 C 0.23833(19) 0.27061(7) 0.08832(10) 0.0181(3) Uani 1 1 d . . . H9 H 0.3369 0.2446 0.1097 0.022 Uiso 1 1 calc R . . C10 C -0.25422(17) 0.38574(6) 0.03054(9) 0.0132(2) Uani 1 1 d . . . C11 C -0.42662(18) 0.37394(6) -0.02533(9) 0.0148(3) Uani 1 1 d . . . H11 H -0.4738 0.3348 -0.0251 0.018 Uiso 1 1 calc R . . C12 C -0.53167(18) 0.41824(6) -0.08168(9) 0.0151(3) Uani 1 1 d . . . H12 H -0.6489 0.4093 -0.1199 0.018 Uiso 1 1 calc R . . C13 C -0.46319(18) 0.47577(6) -0.08139(9) 0.0136(2) Uani 1 1 d . . . C14 C -0.29133(18) 0.48884(6) -0.02415(9) 0.0154(3) Uani 1 1 d . . . H14 H -0.2457 0.5285 -0.0228 0.019 Uiso 1 1 calc R . . C15 C -0.18743(18) 0.44408(6) 0.03069(9) 0.0158(3) Uani 1 1 d . . . H15 H -0.0700 0.4530 0.0687 0.019 Uiso 1 1 calc R . . C16 C -0.7200(2) 0.50749(7) -0.20367(10) 0.0213(3) Uani 1 1 d . . . H16A H -0.7056 0.4745 -0.2384 0.032 Uiso 1 1 calc R . . H16B H -0.7675 0.5435 -0.2400 0.032 Uiso 1 1 calc R . . H16C H -0.7999 0.4944 -0.1798 0.032 Uiso 1 1 calc R . . C101 C -0.27328(18) 0.17235(6) 0.05261(9) 0.0159(3) Uani 1 1 d . . . H101 H -0.3319 0.1912 0.0822 0.019 Uiso 1 1 calc R . . C102 C -0.35672(19) 0.14721(7) -0.03063(10) 0.0190(3) Uani 1 1 d . . . H102 H -0.4783 0.1456 -0.0661 0.023 Uiso 1 1 calc R . . C103 C -0.22703(19) 0.12533(6) -0.05042(9) 0.0170(3) Uani 1 1 d . . . H103 H -0.2427 0.1062 -0.1028 0.020 Uiso 1 1 calc R . . C104 C -0.06572(18) 0.13652(6) 0.02174(9) 0.0139(2) Uani 1 1 d . . . C105 C 0.09844(18) 0.11635(6) 0.03322(9) 0.0139(2) Uani 1 1 d . . . C106 C 0.25433(18) 0.12056(6) 0.10876(9) 0.0145(3) Uani 1 1 d . . . C107 C 0.41937(19) 0.09753(7) 0.12144(10) 0.0194(3) Uani 1 1 d . . . H107 H 0.4439 0.0755 0.0806 0.023 Uiso 1 1 calc R . . C108 C 0.53741(19) 0.11299(7) 0.20372(10) 0.0208(3) Uani 1 1 d . . . H108 H 0.6577 0.1032 0.2305 0.025 Uiso 1 1 calc R . . C109 C 0.44548(18) 0.14606(7) 0.24022(10) 0.0169(3) Uani 1 1 d . . . H109 H 0.4959 0.1632 0.2964 0.020 Uiso 1 1 calc R . . C110 C 0.11273(18) 0.08831(6) -0.04256(9) 0.0151(3) Uani 1 1 d . . . C111 C 0.11013(19) 0.12574(6) -0.10797(9) 0.0171(3) Uani 1 1 d . . . H111 H 0.0858 0.1679 -0.1073 0.021 Uiso 1 1 calc R . . C112 C 0.14275(19) 0.10226(7) -0.17467(9) 0.0186(3) Uani 1 1 d . . . H112 H 0.1430 0.1283 -0.2186 0.022 Uiso 1 1 calc R . . C113 C 0.17490(19) 0.04042(7) -0.17635(10) 0.0199(3) Uani 1 1 d . . . C114 C 0.1709(2) 0.00199(7) -0.11305(11) 0.0252(3) Uani 1 1 d . . . H114 H 0.1876 -0.0406 -0.1159 0.030 Uiso 1 1 calc R . . C115 C 0.1427(2) 0.02601(7) -0.04592(11) 0.0220(3) Uani 1 1 d . . . H115 H 0.1436 -0.0001 -0.0017 0.026 Uiso 1 1 calc R . . C116 C 0.2926(2) 0.05150(10) -0.27758(11) 0.0337(4) Uani 1 1 d . . . H11A H 0.2090 0.0819 -0.3141 0.051 Uiso 1 1 calc R . . H11B H 0.3317 0.0264 -0.3129 0.051 Uiso 1 1 calc R . . H11C H 0.3927 0.0722 -0.2328 0.051 Uiso 1 1 calc R . . 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 Sn1 0.01020(4) 0.01111(4) 0.01173(5) 0.00032(3) 0.00480(3) 0.00117(3) Cl1 0.01544(15) 0.01545(15) 0.01784(15) 0.00376(12) 0.00797(12) 0.00202(11) Cl2 0.01648(15) 0.01773(15) 0.01662(15) -0.00303(12) 0.00334(13) -0.00013(12) O1 0.0158(5) 0.0144(5) 0.0169(5) 0.0032(4) 0.0047(4) 0.0025(4) O101 0.0422(7) 0.0311(6) 0.0304(7) -0.0076(5) 0.0259(6) 0.0031(5) N1 0.0136(5) 0.0124(5) 0.0135(5) 0.0009(4) 0.0068(4) 0.0018(4) N2 0.0119(5) 0.0137(5) 0.0169(6) 0.0017(4) 0.0069(4) 0.0007(4) N101 0.0130(5) 0.0124(5) 0.0137(5) -0.0001(4) 0.0062(4) 0.0011(4) N102 0.0126(5) 0.0141(5) 0.0143(5) 0.0018(4) 0.0059(4) 0.0021(4) C1 0.0180(7) 0.0150(6) 0.0150(6) 0.0000(5) 0.0088(5) 0.0008(5) C2 0.0176(7) 0.0170(6) 0.0182(7) -0.0008(5) 0.0108(6) 0.0017(5) C3 0.0133(6) 0.0134(6) 0.0166(6) -0.0011(5) 0.0066(5) 0.0013(5) C4 0.0124(6) 0.0111(6) 0.0145(6) -0.0004(5) 0.0051(5) 0.0003(5) C5 0.0120(6) 0.0114(6) 0.0130(6) -0.0009(5) 0.0040(5) -0.0013(5) C6 0.0135(6) 0.0137(6) 0.0144(6) 0.0009(5) 0.0057(5) 0.0000(5) C7 0.0188(7) 0.0190(7) 0.0194(7) 0.0045(5) 0.0104(6) 0.0018(5) C8 0.0208(7) 0.0243(7) 0.0260(8) 0.0062(6) 0.0160(6) 0.0022(6) C9 0.0148(6) 0.0186(7) 0.0242(7) 0.0030(6) 0.0115(6) 0.0016(5) C10 0.0130(6) 0.0143(6) 0.0126(6) 0.0016(5) 0.0059(5) 0.0015(5) C11 0.0160(6) 0.0134(6) 0.0151(6) 0.0003(5) 0.0066(5) -0.0008(5) C12 0.0130(6) 0.0167(6) 0.0146(6) 0.0001(5) 0.0050(5) 0.0003(5) C13 0.0151(6) 0.0140(6) 0.0127(6) 0.0015(5) 0.0071(5) 0.0032(5) C14 0.0166(6) 0.0126(6) 0.0183(7) 0.0014(5) 0.0087(5) -0.0007(5) C15 0.0116(6) 0.0166(6) 0.0178(7) 0.0009(5) 0.0051(5) -0.0012(5) C16 0.0187(7) 0.0194(7) 0.0181(7) 0.0019(6) 0.0008(6) 0.0034(5) C101 0.0129(6) 0.0168(6) 0.0179(7) 0.0001(5) 0.0065(5) 0.0027(5) C102 0.0149(7) 0.0205(7) 0.0178(7) -0.0005(5) 0.0034(6) 0.0019(5) C103 0.0181(7) 0.0165(6) 0.0144(6) -0.0008(5) 0.0051(5) 0.0012(5) C104 0.0159(6) 0.0124(6) 0.0138(6) 0.0005(5) 0.0069(5) 0.0011(5) C105 0.0181(6) 0.0101(6) 0.0159(6) 0.0009(5) 0.0097(5) 0.0006(5) C106 0.0146(6) 0.0131(6) 0.0186(7) 0.0003(5) 0.0099(5) 0.0016(5) C107 0.0165(7) 0.0195(7) 0.0258(8) 0.0003(6) 0.0127(6) 0.0034(5) C108 0.0133(6) 0.0234(7) 0.0259(8) 0.0021(6) 0.0086(6) 0.0041(5) C109 0.0130(6) 0.0184(7) 0.0182(7) 0.0028(5) 0.0058(5) 0.0017(5) C110 0.0153(6) 0.0147(6) 0.0172(7) -0.0020(5) 0.0090(5) 0.0001(5) C111 0.0203(7) 0.0141(6) 0.0169(7) -0.0005(5) 0.0080(6) 0.0021(5) C112 0.0206(7) 0.0209(7) 0.0156(7) 0.0002(5) 0.0090(6) 0.0002(5) C113 0.0189(7) 0.0236(7) 0.0204(7) -0.0065(6) 0.0116(6) -0.0004(6) C114 0.0360(9) 0.0144(7) 0.0325(9) -0.0031(6) 0.0217(7) 0.0024(6) C115 0.0324(8) 0.0143(6) 0.0275(8) 0.0016(6) 0.0204(7) 0.0005(6) C116 0.0290(9) 0.0559(12) 0.0225(8) -0.0027(8) 0.0169(7) 0.0032(8) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Sn1 N1 2.1344(11) . ? Sn1 N102 2.1384(11) . ? Sn1 N101 2.1550(11) . ? Sn1 N2 2.1645(12) . ? Sn1 Cl2 2.4038(4) . ? Sn1 Cl1 2.4084(3) . ? O1 C13 1.3664(16) . ? O1 C16 1.4369(17) . ? O101 C113 1.3696(18) . ? O101 C116 1.420(2) . ? N1 C1 1.3501(18) . ? N1 C4 1.4010(17) . ? N2 C9 1.3428(18) . ? N2 C6 1.4032(17) . ? N101 C101 1.3426(17) . ? N101 C104 1.4003(17) . ? N102 C109 1.3518(18) . ? N102 C106 1.4015(18) . ? C1 C2 1.4024(19) . ? C1 H1 0.9500 . ? C2 C3 1.384(2) . ? C2 H2 0.9500 . ? C3 C4 1.4210(19) . ? C3 H3 0.9500 . ? C4 C5 1.4080(19) . ? C5 C6 1.4009(19) . ? C5 C10 1.4900(18) . ? C6 C7 1.423(2) . ? C7 C8 1.378(2) . ? C7 H7 0.9500 . ? C8 C9 1.409(2) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C11 1.3896(19) . ? C10 C15 1.4023(19) . ? C11 C12 1.3922(19) . ? C11 H11 0.9500 . ? C12 C13 1.3916(19) . ? C12 H12 0.9500 . ? C13 C14 1.3973(19) . ? C14 C15 1.3852(19) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C101 C102 1.408(2) . ? C101 H101 0.9500 . ? C102 C103 1.379(2) . ? C102 H102 0.9500 . ? C103 C104 1.4202(19) . ? C103 H103 0.9500 . ? C104 C105 1.3998(19) . ? C105 C106 1.4037(19) . ? C105 C110 1.4952(19) . ? C106 C107 1.4221(19) . ? C107 C108 1.378(2) . ? C107 H107 0.9500 . ? C108 C109 1.402(2) . ? C108 H108 0.9500 . ? C109 H109 0.9500 . ? C110 C111 1.387(2) . ? C110 C115 1.398(2) . ? C111 C112 1.393(2) . ? C111 H111 0.9500 . ? C112 C113 1.389(2) . ? C112 H112 0.9500 . ? C113 C114 1.391(2) . ? C114 C115 1.384(2) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? C116 H11A 0.9800 . ? C116 H11B 0.9800 . ? C116 H11C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Sn1 N102 173.08(4) . . ? N1 Sn1 N101 89.37(4) . . ? N102 Sn1 N101 85.99(4) . . ? N1 Sn1 N2 85.57(4) . . ? N102 Sn1 N2 88.96(4) . . ? N101 Sn1 N2 85.81(4) . . ? N1 Sn1 Cl2 92.81(3) . . ? N102 Sn1 Cl2 91.63(3) . . ? N101 Sn1 Cl2 176.82(3) . . ? N2 Sn1 Cl2 92.04(3) . . ? N1 Sn1 Cl1 91.64(3) . . ? N102 Sn1 Cl1 93.46(3) . . ? N101 Sn1 Cl1 89.69(3) . . ? N2 Sn1 Cl1 174.73(3) . . ? Cl2 Sn1 Cl1 92.570(12) . . ? C13 O1 C16 117.12(11) . . ? C113 O101 C116 116.50(13) . . ? C1 N1 C4 107.00(11) . . ? C1 N1 Sn1 125.11(9) . . ? C4 N1 Sn1 127.61(9) . . ? C9 N2 C6 106.82(12) . . ? C9 N2 Sn1 124.31(10) . . ? C6 N2 Sn1 125.71(9) . . ? C101 N101 C104 106.95(11) . . ? C101 N101 Sn1 125.79(9) . . ? C104 N101 Sn1 126.76(9) . . ? C109 N102 C106 106.97(11) . . ? C109 N102 Sn1 125.28(10) . . ? C106 N102 Sn1 126.93(9) . . ? N1 C1 C2 111.00(12) . . ? N1 C1 H1 124.5 . . ? C2 C1 H1 124.5 . . ? C3 C2 C1 106.56(12) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? C2 C3 C4 107.51(12) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? N1 C4 C5 125.24(12) . . ? N1 C4 C3 107.92(12) . . ? C5 C4 C3 126.78(12) . . ? C6 C5 C4 126.28(12) . . ? C6 C5 C10 116.55(12) . . ? C4 C5 C10 117.17(12) . . ? C5 C6 N2 125.30(12) . . ? C5 C6 C7 126.77(13) . . ? N2 C6 C7 107.93(12) . . ? C8 C7 C6 107.60(13) . . ? C8 C7 H7 126.2 . . ? C6 C7 H7 126.2 . . ? C7 C8 C9 106.35(13) . . ? C7 C8 H8 126.8 . . ? C9 C8 H8 126.8 . . ? N2 C9 C8 111.29(13) . . ? N2 C9 H9 124.4 . . ? C8 C9 H9 124.4 . . ? C11 C10 C15 118.66(12) . . ? C11 C10 C5 119.68(12) . . ? C15 C10 C5 121.64(12) . . ? C10 C11 C12 121.39(13) . . ? C10 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C13 C12 C11 119.33(13) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? O1 C13 C12 124.09(12) . . ? O1 C13 C14 115.91(12) . . ? C12 C13 C14 120.00(12) . . ? C15 C14 C13 120.08(13) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C10 120.52(13) . . ? C14 C15 H15 119.7 . . ? C10 C15 H15 119.7 . . ? O1 C16 H16A 109.5 . . ? O1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N101 C101 C102 111.10(13) . . ? N101 C101 H101 124.4 . . ? C102 C101 H101 124.4 . . ? C103 C102 C101 106.42(13) . . ? C103 C102 H102 126.8 . . ? C101 C102 H102 126.8 . . ? C102 C103 C104 107.53(13) . . ? C102 C103 H103 126.2 . . ? C104 C103 H103 126.2 . . ? C105 C104 N101 124.80(13) . . ? C105 C104 C103 126.89(13) . . ? N101 C104 C103 107.99(12) . . ? C104 C105 C106 126.78(13) . . ? C104 C105 C110 117.57(12) . . ? C106 C105 C110 115.63(12) . . ? N102 C106 C105 125.57(12) . . ? N102 C106 C107 107.75(12) . . ? C105 C106 C107 126.65(13) . . ? C108 C107 C106 107.71(13) . . ? C108 C107 H107 126.1 . . ? C106 C107 H107 126.1 . . ? C107 C108 C109 106.65(13) . . ? C107 C108 H108 126.7 . . ? C109 C108 H108 126.7 . . ? N102 C109 C108 110.90(13) . . ? N102 C109 H109 124.5 . . ? C108 C109 H109 124.5 . . ? C111 C110 C115 119.05(13) . . ? C111 C110 C105 119.08(12) . . ? C115 C110 C105 121.67(13) . . ? C110 C111 C112 120.76(13) . . ? C110 C111 H111 119.6 . . ? C112 C111 H111 119.6 . . ? C113 C112 C111 119.45(14) . . ? C113 C112 H112 120.3 . . ? C111 C112 H112 120.3 . . ? O101 C113 C112 123.22(14) . . ? O101 C113 C114 116.43(14) . . ? C112 C113 C114 120.35(14) . . ? C115 C114 C113 119.70(14) . . ? C115 C114 H114 120.1 . . ? C113 C114 H114 120.1 . . ? C114 C115 C110 120.61(14) . . ? C114 C115 H115 119.7 . . ? C110 C115 H115 119.7 . . ? O101 C116 H11A 109.5 . . ? O101 C116 H11B 109.5 . . ? H11A C116 H11B 109.5 . . ? O101 C116 H11C 109.5 . . ? H11A C116 H11C 109.5 . . ? H11B C116 H11C 109.5 . . ? 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 N102 Sn1 N1 C1 152.2(3) . . . . ? N101 Sn1 N1 C1 104.36(11) . . . . ? N2 Sn1 N1 C1 -169.79(12) . . . . ? Cl2 Sn1 N1 C1 -77.96(11) . . . . ? Cl1 Sn1 N1 C1 14.69(11) . . . . ? N102 Sn1 N1 C4 -20.9(4) . . . . ? N101 Sn1 N1 C4 -68.76(11) . . . . ? N2 Sn1 N1 C4 17.08(11) . . . . ? Cl2 Sn1 N1 C4 108.91(11) . . . . ? Cl1 Sn1 N1 C4 -158.43(11) . . . . ? N1 Sn1 N2 C9 -179.30(12) . . . . ? N102 Sn1 N2 C9 -3.56(12) . . . . ? N101 Sn1 N2 C9 -89.61(12) . . . . ? Cl2 Sn1 N2 C9 88.04(12) . . . . ? Cl1 Sn1 N2 C9 -121.0(3) . . . . ? N1 Sn1 N2 C6 -22.07(11) . . . . ? N102 Sn1 N2 C6 153.68(11) . . . . ? N101 Sn1 N2 C6 67.62(11) . . . . ? Cl2 Sn1 N2 C6 -114.72(11) . . . . ? Cl1 Sn1 N2 C6 36.2(4) . . . . ? N1 Sn1 N101 C101 -14.48(12) . . . . ? N102 Sn1 N101 C101 170.66(12) . . . . ? N2 Sn1 N101 C101 -100.09(12) . . . . ? Cl2 Sn1 N101 C101 -147.6(5) . . . . ? Cl1 Sn1 N101 C101 77.16(11) . . . . ? N1 Sn1 N101 C104 156.29(11) . . . . ? N102 Sn1 N101 C104 -18.57(11) . . . . ? N2 Sn1 N101 C104 70.68(11) . . . . ? Cl2 Sn1 N101 C104 23.2(6) . . . . ? Cl1 Sn1 N101 C104 -112.06(11) . . . . ? N1 Sn1 N102 C109 135.6(3) . . . . ? N101 Sn1 N102 C109 -176.40(12) . . . . ? N2 Sn1 N102 C109 97.73(12) . . . . ? Cl2 Sn1 N102 C109 5.72(11) . . . . ? Cl1 Sn1 N102 C109 -86.95(11) . . . . ? N1 Sn1 N102 C106 -32.6(4) . . . . ? N101 Sn1 N102 C106 15.37(11) . . . . ? N2 Sn1 N102 C106 -70.50(11) . . . . ? Cl2 Sn1 N102 C106 -162.51(11) . . . . ? Cl1 Sn1 N102 C106 104.81(11) . . . . ? C4 N1 C1 C2 0.31(16) . . . . ? Sn1 N1 C1 C2 -173.99(9) . . . . ? N1 C1 C2 C3 -0.05(17) . . . . ? C1 C2 C3 C4 -0.23(16) . . . . ? C1 N1 C4 C5 177.02(13) . . . . ? Sn1 N1 C4 C5 -8.9(2) . . . . ? C1 N1 C4 C3 -0.45(15) . . . . ? Sn1 N1 C4 C3 173.67(9) . . . . ? C2 C3 C4 N1 0.42(15) . . . . ? C2 C3 C4 C5 -177.00(13) . . . . ? N1 C4 C5 C6 -3.0(2) . . . . ? C3 C4 C5 C6 173.95(14) . . . . ? N1 C4 C5 C10 177.18(12) . . . . ? C3 C4 C5 C10 -5.8(2) . . . . ? C4 C5 C6 N2 -3.1(2) . . . . ? C10 C5 C6 N2 176.66(12) . . . . ? C4 C5 C6 C7 176.48(14) . . . . ? C10 C5 C6 C7 -3.7(2) . . . . ? C9 N2 C6 C5 -179.58(14) . . . . ? Sn1 N2 C6 C5 19.93(19) . . . . ? C9 N2 C6 C7 0.77(16) . . . . ? Sn1 N2 C6 C7 -159.72(10) . . . . ? C5 C6 C7 C8 179.59(14) . . . . ? N2 C6 C7 C8 -0.76(17) . . . . ? C6 C7 C8 C9 0.45(18) . . . . ? C6 N2 C9 C8 -0.51(17) . . . . ? Sn1 N2 C9 C8 160.33(10) . . . . ? C7 C8 C9 N2 0.03(19) . . . . ? C6 C5 C10 C11 116.50(15) . . . . ? C4 C5 C10 C11 -63.71(18) . . . . ? C6 C5 C10 C15 -61.99(18) . . . . ? C4 C5 C10 C15 117.81(15) . . . . ? C15 C10 C11 C12 1.3(2) . . . . ? C5 C10 C11 C12 -177.22(13) . . . . ? C10 C11 C12 C13 -0.7(2) . . . . ? C16 O1 C13 C12 -10.5(2) . . . . ? C16 O1 C13 C14 169.62(13) . . . . ? C11 C12 C13 O1 179.26(13) . . . . ? C11 C12 C13 C14 -0.8(2) . . . . ? O1 C13 C14 C15 -178.30(13) . . . . ? C12 C13 C14 C15 1.8(2) . . . . ? C13 C14 C15 C10 -1.2(2) . . . . ? C11 C10 C15 C14 -0.3(2) . . . . ? C5 C10 C15 C14 178.16(13) . . . . ? C104 N101 C101 C102 0.27(16) . . . . ? Sn1 N101 C101 C102 172.55(10) . . . . ? N101 C101 C102 C103 -0.77(17) . . . . ? C101 C102 C103 C104 0.93(16) . . . . ? C101 N101 C104 C105 -173.63(13) . . . . ? Sn1 N101 C104 C105 14.18(19) . . . . ? C101 N101 C104 C103 0.32(15) . . . . ? Sn1 N101 C104 C103 -171.86(9) . . . . ? C102 C103 C104 C105 173.00(14) . . . . ? C102 C103 C104 N101 -0.80(16) . . . . ? N101 C104 C105 C106 1.8(2) . . . . ? C103 C104 C105 C106 -171.05(14) . . . . ? N101 C104 C105 C110 -176.99(12) . . . . ? C103 C104 C105 C110 10.2(2) . . . . ? C109 N102 C106 C105 -177.47(13) . . . . ? Sn1 N102 C106 C105 -7.5(2) . . . . ? C109 N102 C106 C107 0.61(15) . . . . ? Sn1 N102 C106 C107 170.59(9) . . . . ? C104 C105 C106 N102 -5.4(2) . . . . ? C110 C105 C106 N102 173.38(12) . . . . ? C104 C105 C106 C107 176.88(14) . . . . ? C110 C105 C106 C107 -4.4(2) . . . . ? N102 C106 C107 C108 0.26(16) . . . . ? C105 C106 C107 C108 178.32(14) . . . . ? C106 C107 C108 C109 -0.99(17) . . . . ? C106 N102 C109 C108 -1.26(16) . . . . ? Sn1 N102 C109 C108 -171.45(10) . . . . ? C107 C108 C109 N102 1.43(18) . . . . ? C104 C105 C110 C111 75.82(17) . . . . ? C106 C105 C110 C111 -103.07(16) . . . . ? C104 C105 C110 C115 -109.43(16) . . . . ? C106 C105 C110 C115 71.68(18) . . . . ? C115 C110 C111 C112 -2.2(2) . . . . ? C105 C110 C111 C112 172.68(13) . . . . ? C110 C111 C112 C113 1.2(2) . . . . ? C116 O101 C113 C112 27.7(2) . . . . ? C116 O101 C113 C114 -152.21(15) . . . . ? C111 C112 C113 O101 -178.50(14) . . . . ? C111 C112 C113 C114 1.4(2) . . . . ? O101 C113 C114 C115 176.91(15) . . . . ? C112 C113 C114 C115 -3.0(2) . . . . ? C113 C114 C115 C110 2.0(3) . . . . ? C111 C110 C115 C114 0.6(2) . . . . ? C105 C110 C115 C114 -174.17(15) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.428 _refine_diff_density_min -0.388 _refine_diff_density_rms 0.059 _exptl_crystal_recrystallization_method ; From solution in acetonitrile and diethylether ; _iucr_refine_instructions ; TITL rm1bw in P21/c CELL 0.71073 8.5375 21.9688 17.2218 90.000 115.703 90.000 ZERR 7.00 0.0002 0.0004 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N SN CL O UNIT 128 104 16 4 8 8 MERG 2 FMAP 2 omit -2 58 PLAN 20 ACTA BOND BOND $H CONF L.S. 4 TEMP -173.00 WGHT 0.016100 2.297500 FVAR 2.82018 SN1 4 0.088133 0.205727 0.202912 11.00000 0.01020 0.01111 = 0.01173 0.00032 0.00480 0.00117 CL1 5 0.021973 0.128451 0.283378 11.00000 0.01544 0.01545 = 0.01784 0.00376 0.00797 0.00202 CL2 5 0.308938 0.250313 0.331134 11.00000 0.01648 0.01773 = 0.01662 -0.00303 0.00334 -0.00013 O1 6 -0.554156 0.522254 -0.134539 11.00000 0.01576 0.01441 = 0.01687 0.00318 0.00465 0.00248 O101 6 0.211905 0.013855 -0.238412 11.00000 0.04215 0.03111 = 0.03039 -0.00756 0.02595 0.00314 N1 3 -0.109489 0.264175 0.205247 11.00000 0.01363 0.01236 = 0.01349 0.00090 0.00681 0.00179 N2 3 0.122965 0.274552 0.121822 11.00000 0.01192 0.01372 = 0.01688 0.00166 0.00689 0.00067 N101 3 -0.100031 0.166168 0.084693 11.00000 0.01299 0.01238 = 0.01365 -0.00012 0.00617 0.00114 N102 3 0.275422 0.150335 0.184650 11.00000 0.01257 0.01415 = 0.01435 0.00185 0.00594 0.00213 C1 1 -0.189453 0.257160 0.257266 11.00000 0.01801 0.01503 = 0.01498 -0.00004 0.00881 0.00083 AFIX 43 H1 2 -0.158169 0.227571 0.301715 11.00000 -1.20000 AFIX 0 C2 1 -0.324830 0.299354 0.236966 11.00000 0.01760 0.01700 = 0.01823 -0.00085 0.01082 0.00173 AFIX 43 H2 2 -0.399808 0.303390 0.264373 11.00000 -1.20000 AFIX 0 C3 1 -0.327816 0.333974 0.169168 11.00000 0.01333 0.01335 = 0.01663 -0.00112 0.00659 0.00126 AFIX 43 H3 2 -0.405950 0.366280 0.141122 11.00000 -1.20000 AFIX 0 C4 1 -0.192680 0.312368 0.149184 11.00000 0.01239 0.01112 = 0.01451 -0.00042 0.00505 0.00030 C5 1 -0.143971 0.336229 0.086964 11.00000 0.01197 0.01136 = 0.01301 -0.00086 0.00399 -0.00126 C6 1 -0.000990 0.318063 0.072979 11.00000 0.01350 0.01374 = 0.01443 0.00089 0.00568 0.00002 C7 1 0.044357 0.339591 0.007468 11.00000 0.01885 0.01897 = 0.01937 0.00447 0.01036 0.00181 AFIX 43 H7 2 -0.017575 0.368975 -0.035388 11.00000 -1.20000 AFIX 0 C8 1 0.194396 0.310088 0.017465 11.00000 0.02078 0.02429 = 0.02603 0.00618 0.01598 0.00221 AFIX 43 H8 2 0.255966 0.315328 -0.016645 11.00000 -1.20000 AFIX 0 C9 1 0.238329 0.270610 0.088324 11.00000 0.01482 0.01855 = 0.02419 0.00302 0.01148 0.00157 AFIX 43 H9 2 0.336886 0.244554 0.109660 11.00000 -1.20000 AFIX 0 C10 1 -0.254221 0.385745 0.030536 11.00000 0.01300 0.01431 = 0.01264 0.00156 0.00592 0.00150 C11 1 -0.426621 0.373944 -0.025331 11.00000 0.01596 0.01342 = 0.01505 0.00029 0.00665 -0.00084 AFIX 43 H11 2 -0.473797 0.334821 -0.025073 11.00000 -1.20000 AFIX 0 C12 1 -0.531670 0.418245 -0.081676 11.00000 0.01300 0.01672 = 0.01460 0.00013 0.00496 0.00032 AFIX 43 H12 2 -0.648904 0.409293 -0.119928 11.00000 -1.20000 AFIX 0 C13 1 -0.463194 0.475774 -0.081391 11.00000 0.01514 0.01396 = 0.01272 0.00151 0.00708 0.00318 C14 1 -0.291328 0.488837 -0.024151 11.00000 0.01659 0.01263 = 0.01828 0.00140 0.00869 -0.00072 AFIX 43 H14 2 -0.245676 0.528459 -0.022846 11.00000 -1.20000 AFIX 0 C15 1 -0.187432 0.444084 0.030694 11.00000 0.01160 0.01657 = 0.01776 0.00086 0.00512 -0.00122 AFIX 43 H15 2 -0.070014 0.452984 0.068711 11.00000 -1.20000 AFIX 0 C16 1 -0.719983 0.507494 -0.203667 11.00000 0.01866 0.01938 = 0.01812 0.00194 0.00083 0.00339 AFIX 137 H16A 2 -0.705639 0.474540 -0.238397 11.00000 -1.50000 H16B 2 -0.767547 0.543474 -0.239973 11.00000 -1.50000 H16C 2 -0.799856 0.494403 -0.179776 11.00000 -1.50000 AFIX 0 C101 1 -0.273279 0.172347 0.052614 11.00000 0.01286 0.01676 = 0.01790 0.00011 0.00649 0.00275 AFIX 43 H101 2 -0.331858 0.191205 0.082204 11.00000 -1.20000 AFIX 0 C102 1 -0.356722 0.147212 -0.030626 11.00000 0.01491 0.02046 = 0.01778 -0.00052 0.00340 0.00192 AFIX 43 H102 2 -0.478340 0.145639 -0.066135 11.00000 -1.20000 AFIX 0 C103 1 -0.227029 0.125330 -0.050422 11.00000 0.01808 0.01649 = 0.01444 -0.00081 0.00507 0.00118 AFIX 43 H103 2 -0.242710 0.106242 -0.102793 11.00000 -1.20000 AFIX 0 C104 1 -0.065716 0.136525 0.021741 11.00000 0.01589 0.01240 = 0.01377 0.00045 0.00688 0.00110 C105 1 0.098440 0.116352 0.033219 11.00000 0.01811 0.01011 = 0.01589 0.00088 0.00973 0.00065 C106 1 0.254330 0.120564 0.108759 11.00000 0.01460 0.01312 = 0.01863 0.00030 0.00990 0.00162 C107 1 0.419375 0.097531 0.121442 11.00000 0.01654 0.01952 = 0.02582 0.00027 0.01269 0.00344 AFIX 43 H107 2 0.443880 0.075457 0.080556 11.00000 -1.20000 AFIX 0 C108 1 0.537411 0.112989 0.203721 11.00000 0.01333 0.02339 = 0.02591 0.00210 0.00864 0.00409 AFIX 43 H108 2 0.657650 0.103156 0.230497 11.00000 -1.20000 AFIX 0 C109 1 0.445481 0.146055 0.240216 11.00000 0.01295 0.01845 = 0.01824 0.00283 0.00585 0.00172 AFIX 43 H109 2 0.495944 0.163154 0.296443 11.00000 -1.20000 AFIX 0 C110 1 0.112732 0.088313 -0.042563 11.00000 0.01535 0.01475 = 0.01720 -0.00202 0.00904 0.00012 C111 1 0.110132 0.125745 -0.107974 11.00000 0.02029 0.01409 = 0.01685 -0.00052 0.00796 0.00212 AFIX 43 H111 2 0.085827 0.167888 -0.107281 11.00000 -1.20000 AFIX 0 C112 1 0.142749 0.102257 -0.174668 11.00000 0.02057 0.02091 = 0.01561 0.00017 0.00899 0.00017 AFIX 43 H112 2 0.142998 0.128322 -0.218630 11.00000 -1.20000 AFIX 0 C113 1 0.174896 0.040424 -0.176353 11.00000 0.01888 0.02360 = 0.02043 -0.00648 0.01161 -0.00039 C114 1 0.170944 0.001987 -0.113047 11.00000 0.03601 0.01441 = 0.03254 -0.00310 0.02174 0.00244 AFIX 43 H114 2 0.187569 -0.040567 -0.115877 11.00000 -1.20000 AFIX 0 C115 1 0.142685 0.026012 -0.045917 11.00000 0.03238 0.01426 = 0.02745 0.00159 0.02045 0.00048 AFIX 43 H115 2 0.143648 -0.000067 -0.001710 11.00000 -1.20000 AFIX 0 C116 1 0.292580 0.051497 -0.277584 11.00000 0.02896 0.05590 = 0.02253 -0.00266 0.01695 0.00321 AFIX 137 H11A 2 0.209019 0.081860 -0.314115 11.00000 -1.50000 H11B 2 0.331686 0.026426 -0.312882 11.00000 -1.50000 H11C 2 0.392714 0.072182 -0.232790 11.00000 -1.50000 HKLF 4 1.0 1.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 REM rm1bw in P21/c REM R1 = 0.0197 for 7175 Fo > 4sig(Fo) and 0.0225 for all 7726 data REM 372 parameters refined using 0 restraints END WGHT 0.0161 2.3583 REM Highest difference peak 0.428, deepest hole -0.388, 1-sigma level 0.059 Q1 1 -0.1965 0.3606 0.0572 11.00000 0.05 0.43 Q2 1 0.3397 0.1127 0.1077 11.00000 0.05 0.42 Q3 1 -0.2633 0.2774 0.2505 11.00000 0.05 0.40 Q4 1 0.1711 0.1183 0.0720 11.00000 0.05 0.40 Q5 1 -0.4973 0.4477 -0.0838 11.00000 0.05 0.40 Q6 1 -0.2937 0.1349 -0.0422 11.00000 0.05 0.40 Q7 1 0.5038 0.1388 0.2189 11.00000 0.05 0.39 Q8 1 -0.3782 0.4799 -0.0535 11.00000 0.05 0.39 Q9 1 0.1241 0.0596 -0.0520 11.00000 0.05 0.38 Q10 1 -0.1442 0.1269 -0.0120 11.00000 0.05 0.38 Q11 1 0.1081 0.1042 -0.0786 11.00000 0.05 0.38 Q12 1 0.0164 0.3289 0.0392 11.00000 0.05 0.37 Q13 1 -0.4819 0.4011 -0.0434 11.00000 0.05 0.37 Q14 1 0.2204 0.2866 0.0476 11.00000 0.05 0.36 Q15 1 0.0243 0.1280 0.0270 11.00000 0.05 0.36 Q16 1 0.4854 0.1130 0.1587 11.00000 0.05 0.36 Q17 1 -0.1611 0.3260 0.1217 11.00000 0.05 0.36 Q18 1 0.1172 0.1040 -0.0029 11.00000 0.05 0.36 Q19 1 -0.3379 0.3820 -0.0022 11.00000 0.05 0.35 Q20 1 -0.2517 0.3288 0.1615 11.00000 0.05 0.35 ;