data_x1406007 _audit_creation_date 2014-06-20 _audit_creation_method ; Olex2 1.2 (compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846) ; _shelxl_version_number 2014-3 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2013). in preparation. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C32 H40 Cl Ir P2' _chemical_formula_sum 'C32 H40 Cl Ir P2' _chemical_formula_weight 714.23 _chemical_absolute_configuration ? _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 15.2261(5) _cell_length_b 11.1905(4) _cell_length_c 17.3055(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2948.64(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9940 _cell_measurement_temperature 100 _cell_measurement_theta_max 72.43 _cell_measurement_theta_min 4.71 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 10.758 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.4991 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0929 before and 0.0385 after correction. The Ratio of minimum to maximum transmission is 0.6623. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'clear brown' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1424 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 24589 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.448 _diffrn_reflns_theta_min 4.706 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.933 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.990 _reflns_number_gt 5575 _reflns_number_total 5620 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2013)' _refine_diff_density_max 0.802 _refine_diff_density_min -0.564 _refine_diff_density_rms 0.070 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.424(7) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 338 _refine_ls_number_reflns 5620 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0163 _refine_ls_R_factor_gt 0.0161 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+2.2603P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0373 _refine_special_details ; Refined as a 2-component inversion twin. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C1(H1), C4(H4), C12(H12), C27(H27), C30(H30) 2.b Aromatic/amide H refined with riding coordinates: C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25) 2.c Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C28(H28A, H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? 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 Ir1 Ir 0.68246(2) 0.47340(2) 0.72476(2) 0.00855(5) Uani 1 1 d . . . . . Cl1 Cl 0.76637(6) 0.29629(8) 0.74374(5) 0.0173(2) Uani 1 1 d . . . . . P1 P 0.77136(6) 0.61740(9) 0.77771(5) 0.01186(18) Uani 1 1 d . . . . . P2 P 0.55402(6) 0.38549(8) 0.68642(5) 0.01040(17) Uani 1 1 d . . . . . C1 C 0.7580(3) 0.6420(4) 0.8824(2) 0.0203(9) Uani 1 1 d . . . . . H1 H 0.7978 0.7090 0.8978 0.024 Uiso 1 1 calc R . . . . C2 C 0.6646(4) 0.6771(5) 0.9039(3) 0.0309(12) Uani 1 1 d . . . . . H2A H 0.6466 0.7463 0.8730 0.046 Uiso 1 1 calc GR . . . . H2B H 0.6622 0.6977 0.9589 0.046 Uiso 1 1 calc GR . . . . H2C H 0.6250 0.6100 0.8936 0.046 Uiso 1 1 calc GR . . . . C3 C 0.7859(5) 0.5306(5) 0.9275(4) 0.0353(16) Uani 1 1 d . . . . . H3A H 0.7503 0.4623 0.9110 0.053 Uiso 1 1 calc GR . . . . H3B H 0.7772 0.5444 0.9829 0.053 Uiso 1 1 calc GR . . . . H3C H 0.8480 0.5139 0.9175 0.053 Uiso 1 1 calc GR . . . . C4 C 0.8926(3) 0.6149(5) 0.7646(4) 0.0314(12) Uani 1 1 d . . . . . H4 H 0.9155 0.5539 0.8017 0.038 Uiso 1 1 calc R . . . . C5 C 0.9401(3) 0.7301(5) 0.7833(4) 0.0421(14) Uani 1 1 d . . . . . H5A H 0.9205 0.7931 0.7480 0.063 Uiso 1 1 calc GR . . . . H5B H 1.0036 0.7182 0.7775 0.063 Uiso 1 1 calc GR . . . . H5C H 0.9271 0.7535 0.8367 0.063 Uiso 1 1 calc GR . . . . C6 C 0.9155(4) 0.5708(7) 0.6862(4) 0.0429(16) Uani 1 1 d . . . . . H6A H 0.8834 0.4967 0.6757 0.064 Uiso 1 1 calc GR . . . . H6B H 0.9788 0.5554 0.6835 0.064 Uiso 1 1 calc GR . . . . H6C H 0.8996 0.6312 0.6477 0.064 Uiso 1 1 calc GR . . . . C7 C 0.7292(2) 0.7518(3) 0.7317(3) 0.0122(7) Uani 1 1 d . . . . . C8 C 0.7443(3) 0.8723(4) 0.7519(2) 0.0155(8) Uani 1 1 d . . . . . H8 H 0.7779 0.8912 0.7965 0.019 Uiso 1 1 calc R . . . . C9 C 0.7100(3) 0.9628(3) 0.7066(2) 0.0173(10) Uani 1 1 d . . . . . H9 H 0.7175 1.0436 0.7220 0.021 Uiso 1 1 calc R . . . . C10 C 0.6643(3) 0.9368(4) 0.6382(2) 0.0143(7) Uani 1 1 d . . . . . H10 H 0.6434 0.9995 0.6061 0.017 Uiso 1 1 calc R . . . . C11 C 0.6501(2) 0.8191(3) 0.6183(2) 0.0112(7) Uani 1 1 d . . . . . C12 C 0.6107(3) 0.7704(3) 0.5435(2) 0.0129(7) Uani 1 1 d . . . . . H12 H 0.5943 0.8345 0.5059 0.015 Uiso 1 1 calc R . . . . C13 C 0.5339(3) 0.6910(3) 0.5661(2) 0.0131(7) Uani 1 1 d . . . . . C14 C 0.4479(3) 0.6978(4) 0.5402(2) 0.0171(8) Uani 1 1 d . . . . . H14 H 0.4300 0.7609 0.5071 0.020 Uiso 1 1 calc R . . . . C15 C 0.3878(3) 0.6106(4) 0.5635(2) 0.0190(8) Uani 1 1 d . . . . . H15 H 0.3281 0.6172 0.5483 0.023 Uiso 1 1 calc R . . . . C16 C 0.4141(3) 0.5149(4) 0.6084(2) 0.0165(8) Uani 1 1 d . . . . . H16 H 0.3732 0.4541 0.6216 0.020 Uiso 1 1 calc R . . . . C17 C 0.5013(3) 0.5074(4) 0.6345(2) 0.0129(7) Uani 1 1 d . . . . . C18 C 0.5594(2) 0.5989(3) 0.6157(2) 0.0111(7) Uani 1 1 d . . . . . C19 C 0.6557(2) 0.6000(3) 0.6417(2) 0.0086(6) Uani 1 1 d . . . . . C20 C 0.6775(2) 0.7278(4) 0.6672(2) 0.0112(7) Uani 1 1 d . . . . . C21 C 0.6806(2) 0.6843(4) 0.5119(3) 0.0125(8) Uani 1 1 d . . . . . C22 C 0.7181(3) 0.6907(4) 0.4389(2) 0.0158(8) Uani 1 1 d . . . . . H22 H 0.7015 0.7525 0.4041 0.019 Uiso 1 1 calc R . . . . C23 C 0.7804(3) 0.6057(4) 0.4170(2) 0.0179(8) Uani 1 1 d . . . . . H23 H 0.8065 0.6093 0.3672 0.021 Uiso 1 1 calc R . . . . C24 C 0.8043(3) 0.5158(4) 0.4681(3) 0.0185(9) Uani 1 1 d . . . . . H24 H 0.8467 0.4581 0.4529 0.022 Uiso 1 1 calc R . . . . C25 C 0.7666(3) 0.5091(4) 0.5420(3) 0.0145(9) Uani 1 1 d . . . . . H25 H 0.7834 0.4475 0.5769 0.017 Uiso 1 1 calc R . . . . C26 C 0.7048(2) 0.5932(4) 0.5634(2) 0.0112(7) Uani 1 1 d . . . . . C27 C 0.5529(3) 0.2551(4) 0.6214(2) 0.0152(8) Uani 1 1 d . . . . . H27 H 0.5765 0.1860 0.6516 0.018 Uiso 1 1 calc R . . . . C28 C 0.6158(4) 0.2757(5) 0.5538(3) 0.0326(11) Uani 1 1 d . . . . . H28A H 0.5984 0.3480 0.5257 0.049 Uiso 1 1 calc GR . . . . H28B H 0.6137 0.2069 0.5188 0.049 Uiso 1 1 calc GR . . . . H28C H 0.6757 0.2855 0.5735 0.049 Uiso 1 1 calc GR . . . . C29 C 0.4632(3) 0.2186(4) 0.5922(3) 0.0275(10) Uani 1 1 d . . . . . H29A H 0.4229 0.2099 0.6360 0.041 Uiso 1 1 calc GR . . . . H29B H 0.4677 0.1423 0.5647 0.041 Uiso 1 1 calc GR . . . . H29C H 0.4407 0.2799 0.5569 0.041 Uiso 1 1 calc GR . . . . C30 C 0.4788(2) 0.3415(4) 0.7655(2) 0.0158(8) Uani 1 1 d . . . . . H30 H 0.4209 0.3208 0.7418 0.019 Uiso 1 1 calc R . . . . C31 C 0.5126(4) 0.2314(5) 0.8071(3) 0.0362(13) Uani 1 1 d . . . . . H31A H 0.5232 0.1675 0.7695 0.054 Uiso 1 1 calc GR . . . . H31B H 0.4688 0.2048 0.8449 0.054 Uiso 1 1 calc GR . . . . H31C H 0.5676 0.2507 0.8338 0.054 Uiso 1 1 calc GR . . . . C32 C 0.4639(4) 0.4431(5) 0.8217(3) 0.0348(12) Uani 1 1 d . . . . . H32A H 0.5193 0.4630 0.8475 0.052 Uiso 1 1 calc GR . . . . H32B H 0.4204 0.4189 0.8604 0.052 Uiso 1 1 calc GR . . . . H32C H 0.4423 0.5133 0.7937 0.052 Uiso 1 1 calc GR . . . . H H 0.626(5) 0.547(6) 0.757(4) 0.041(18) Uiso 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 Ir1 0.00905(7) 0.00802(7) 0.00859(7) 0.00082(9) -0.00052(8) -0.00039(4) Cl1 0.0169(4) 0.0125(4) 0.0224(5) 0.0022(3) -0.0018(3) 0.0041(3) P1 0.0125(4) 0.0105(4) 0.0125(4) 0.0002(3) -0.0020(3) -0.0013(3) P2 0.0101(4) 0.0094(4) 0.0117(4) 0.0004(4) -0.0002(3) -0.0010(3) C1 0.035(2) 0.016(2) 0.0100(17) 0.0016(16) -0.0082(16) -0.0032(18) C2 0.044(3) 0.036(3) 0.013(2) -0.006(2) 0.008(2) -0.006(2) C3 0.060(4) 0.026(3) 0.020(3) 0.006(2) -0.012(3) 0.001(2) C4 0.014(2) 0.028(2) 0.053(3) -0.007(3) -0.004(2) -0.0017(19) C5 0.024(3) 0.038(3) 0.064(4) -0.018(3) -0.003(2) -0.009(2) C6 0.027(3) 0.065(4) 0.037(3) -0.007(3) 0.011(2) -0.017(3) C7 0.0138(14) 0.0116(15) 0.0113(17) -0.0013(17) 0.0018(18) -0.0016(12) C8 0.0200(19) 0.0144(19) 0.0121(15) -0.0044(15) 0.0022(13) -0.0037(14) C9 0.0219(19) 0.0108(17) 0.019(3) -0.0034(14) 0.0070(14) -0.0020(14) C10 0.0165(18) 0.0110(18) 0.0155(18) 0.0034(16) 0.0065(14) 0.0004(15) C11 0.0108(17) 0.0121(18) 0.0106(16) -0.0017(14) 0.0044(13) 0.0007(14) C12 0.0177(19) 0.0089(17) 0.0120(16) 0.0015(14) -0.0028(14) 0.0010(14) C13 0.0150(18) 0.0112(18) 0.0132(16) -0.0009(15) 0.0016(14) 0.0006(14) C14 0.019(2) 0.0139(19) 0.0179(18) 0.0015(15) -0.0047(15) 0.0032(15) C15 0.0118(18) 0.020(2) 0.025(2) -0.0004(17) -0.0054(15) 0.0027(15) C16 0.0123(18) 0.016(2) 0.021(2) 0.0009(16) -0.0017(15) -0.0011(15) C17 0.0143(18) 0.0111(18) 0.0132(17) -0.0008(15) 0.0015(15) 0.0015(15) C18 0.0113(17) 0.0106(17) 0.0113(16) -0.0012(14) -0.0015(13) 0.0028(13) C19 0.0118(17) 0.0070(16) 0.0070(15) 0.0034(13) -0.0002(13) 0.0003(13) C20 0.0123(17) 0.0119(19) 0.0093(15) -0.0009(15) 0.0046(13) 0.0005(13) C21 0.015(2) 0.012(2) 0.010(2) -0.0035(17) 0.0008(14) -0.0048(15) C22 0.021(2) 0.0157(19) 0.0110(17) 0.0011(15) -0.0006(15) -0.0075(15) C23 0.021(2) 0.021(2) 0.0121(17) -0.0050(16) 0.0059(14) -0.0077(16) C24 0.021(2) 0.017(2) 0.018(2) -0.0064(16) 0.0054(16) -0.0001(15) C25 0.013(2) 0.016(2) 0.015(2) -0.0021(17) 0.0026(16) -0.0016(16) C26 0.0136(17) 0.0114(18) 0.0088(16) -0.0003(14) 0.0013(14) -0.0042(15) C27 0.0181(19) 0.0113(19) 0.0162(19) -0.0049(15) 0.0000(15) -0.0025(15) C28 0.045(3) 0.027(3) 0.026(2) -0.015(2) 0.016(2) -0.013(2) C29 0.024(2) 0.024(2) 0.035(2) -0.012(2) -0.0060(19) -0.0062(18) C30 0.0119(18) 0.0170(19) 0.0186(19) 0.0025(16) 0.0030(14) -0.0046(14) C31 0.039(3) 0.035(3) 0.035(3) 0.019(2) 0.011(2) 0.009(2) C32 0.042(3) 0.026(3) 0.036(3) -0.004(2) 0.029(2) -0.008(2) _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 Ir1 Cl1 2.3808(9) . ? Ir1 P1 2.2952(9) . ? Ir1 P2 2.2876(9) . ? Ir1 C19 2.059(3) . ? Ir1 H 1.31(7) . ? P1 C1 1.844(4) . ? P1 C4 1.860(5) . ? P1 C7 1.819(4) . ? P2 C17 1.821(4) . ? P2 C27 1.842(4) . ? P2 C30 1.850(4) . ? C1 H1 1.0000 . ? C1 C2 1.522(7) . ? C1 C3 1.530(7) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4 1.0000 . ? C4 C5 1.514(7) . ? C4 C6 1.484(8) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.413(5) . ? C7 C20 1.392(6) . ? C8 H8 0.9500 . ? C8 C9 1.382(6) . ? C9 H9 0.9500 . ? C9 C10 1.404(6) . ? C10 H10 0.9500 . ? C10 C11 1.378(6) . ? C11 C12 1.527(5) . ? C11 C20 1.391(6) . ? C12 H12 1.0000 . ? C12 C13 1.520(5) . ? C12 C21 1.535(5) . ? C13 C14 1.386(6) . ? C13 C18 1.397(5) . ? C14 H14 0.9500 . ? C14 C15 1.396(6) . ? C15 H15 0.9500 . ? C15 C16 1.383(6) . ? C16 H16 0.9500 . ? C16 C17 1.404(6) . ? C17 C18 1.392(6) . ? C18 C19 1.534(5) . ? C19 C20 1.533(5) . ? C19 C26 1.550(5) . ? C21 C22 1.388(6) . ? C21 C26 1.404(6) . ? C22 H22 0.9500 . ? C22 C23 1.397(6) . ? C23 H23 0.9500 . ? C23 C24 1.388(7) . ? C24 H24 0.9500 . ? C24 C25 1.404(6) . ? C25 H25 0.9500 . ? C25 C26 1.382(6) . ? C27 H27 1.0000 . ? C27 C28 1.530(6) . ? C27 C29 1.513(6) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30 1.0000 . ? C30 C31 1.517(6) . ? C30 C32 1.515(6) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 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 Cl1 Ir1 H 145(3) . . ? P1 Ir1 Cl1 102.30(3) . . ? P1 Ir1 H 77(3) . . ? P2 Ir1 Cl1 98.09(3) . . ? P2 Ir1 P1 157.20(3) . . ? P2 Ir1 H 80(3) . . ? C19 Ir1 Cl1 140.83(10) . . ? C19 Ir1 P1 84.99(10) . . ? C19 Ir1 P2 85.64(10) . . ? C19 Ir1 H 75(3) . . ? C1 P1 Ir1 115.61(15) . . ? C1 P1 C4 103.4(2) . . ? C4 P1 Ir1 121.72(18) . . ? C7 P1 Ir1 101.38(13) . . ? C7 P1 C1 105.5(2) . . ? C7 P1 C4 108.0(2) . . ? C17 P2 Ir1 101.44(14) . . ? C17 P2 C27 106.71(19) . . ? C17 P2 C30 106.94(18) . . ? C27 P2 Ir1 121.71(14) . . ? C27 P2 C30 103.59(19) . . ? C30 P2 Ir1 115.39(13) . . ? P1 C1 H1 107.9 . . ? C2 C1 P1 112.4(3) . . ? C2 C1 H1 107.9 . . ? C2 C1 C3 110.2(5) . . ? C3 C1 P1 110.4(4) . . ? C3 C1 H1 107.9 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? P1 C4 H4 106.1 . . ? C5 C4 P1 115.8(4) . . ? C5 C4 H4 106.1 . . ? C6 C4 P1 110.5(4) . . ? C6 C4 H4 106.1 . . ? C6 C4 C5 111.5(5) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 P1 128.6(3) . . ? C20 C7 P1 113.0(3) . . ? C20 C7 C8 118.4(4) . . ? C7 C8 H8 120.1 . . ? C9 C8 C7 119.8(4) . . ? C9 C8 H8 120.1 . . ? C8 C9 H9 119.5 . . ? C8 C9 C10 120.9(4) . . ? C10 C9 H9 119.5 . . ? C9 C10 H10 120.4 . . ? C11 C10 C9 119.1(4) . . ? C11 C10 H10 120.4 . . ? C10 C11 C12 127.9(4) . . ? C10 C11 C20 120.2(4) . . ? C20 C11 C12 111.8(3) . . ? C11 C12 H12 113.1 . . ? C11 C12 C21 104.7(3) . . ? C13 C12 C11 107.0(3) . . ? C13 C12 H12 113.1 . . ? C13 C12 C21 104.9(3) . . ? C21 C12 H12 113.1 . . ? C14 C13 C12 127.8(4) . . ? C14 C13 C18 120.1(4) . . ? C18 C13 C12 112.1(3) . . ? C13 C14 H14 120.4 . . ? C13 C14 C15 119.2(4) . . ? C15 C14 H14 120.4 . . ? C14 C15 H15 119.5 . . ? C16 C15 C14 120.9(4) . . ? C16 C15 H15 119.5 . . ? C15 C16 H16 120.0 . . ? C15 C16 C17 120.0(4) . . ? C17 C16 H16 120.0 . . ? C16 C17 P2 128.3(3) . . ? C18 C17 P2 112.7(3) . . ? C18 C17 C16 118.8(4) . . ? C13 C18 C19 116.1(3) . . ? C17 C18 C13 120.7(3) . . ? C17 C18 C19 123.0(3) . . ? C18 C19 Ir1 112.9(2) . . ? C18 C19 C26 101.8(3) . . ? C20 C19 Ir1 113.4(2) . . ? C20 C19 C18 107.4(3) . . ? C20 C19 C26 101.1(3) . . ? C26 C19 Ir1 118.8(3) . . ? C7 C20 C19 122.2(3) . . ? C11 C20 C7 121.1(4) . . ? C11 C20 C19 116.4(3) . . ? C22 C21 C12 125.2(4) . . ? C22 C21 C26 120.5(4) . . ? C26 C21 C12 114.3(3) . . ? C21 C22 H22 120.3 . . ? C21 C22 C23 119.4(4) . . ? C23 C22 H22 120.3 . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 120.0(4) . . ? C24 C23 H23 120.0 . . ? C23 C24 H24 119.6 . . ? C23 C24 C25 120.8(4) . . ? C25 C24 H24 119.6 . . ? C24 C25 H25 120.5 . . ? C26 C25 C24 119.1(4) . . ? C26 C25 H25 120.5 . . ? C21 C26 C19 113.1(3) . . ? C25 C26 C19 126.6(4) . . ? C25 C26 C21 120.3(4) . . ? P2 C27 H27 106.9 . . ? C28 C27 P2 110.0(3) . . ? C28 C27 H27 106.9 . . ? C29 C27 P2 115.2(3) . . ? C29 C27 H27 106.9 . . ? C29 C27 C28 110.5(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? P2 C30 H30 107.7 . . ? C31 C30 P2 111.0(3) . . ? C31 C30 H30 107.7 . . ? C32 C30 P2 111.6(3) . . ? C32 C30 H30 107.7 . . ? C32 C30 C31 110.8(4) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 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 Ir1 P1 C1 C2 -58.4(4) . . . . ? Ir1 P1 C1 C3 65.1(4) . . . . ? Ir1 P1 C4 C5 164.1(4) . . . . ? Ir1 P1 C4 C6 36.2(5) . . . . ? Ir1 P1 C7 C8 165.6(4) . . . . ? Ir1 P1 C7 C20 -16.2(3) . . . . ? Ir1 P2 C17 C16 -168.2(4) . . . . ? Ir1 P2 C17 C18 16.1(3) . . . . ? Ir1 P2 C27 C28 -45.7(4) . . . . ? Ir1 P2 C27 C29 -171.5(3) . . . . ? Ir1 P2 C30 C31 -74.1(4) . . . . ? Ir1 P2 C30 C32 50.1(4) . . . . ? Ir1 C19 C20 C7 14.5(4) . . . . ? Ir1 C19 C20 C11 -171.6(3) . . . . ? Ir1 C19 C26 C21 179.9(3) . . . . ? Ir1 C19 C26 C25 0.2(5) . . . . ? P1 C7 C8 C9 176.3(3) . . . . ? P1 C7 C20 C11 -170.6(3) . . . . ? P1 C7 C20 C19 3.0(5) . . . . ? P2 C17 C18 C13 170.4(3) . . . . ? P2 C17 C18 C19 -4.3(5) . . . . ? C1 P1 C4 C5 -63.8(5) . . . . ? C1 P1 C4 C6 168.2(4) . . . . ? C1 P1 C7 C8 44.7(4) . . . . ? C1 P1 C7 C20 -137.1(3) . . . . ? C4 P1 C1 C2 166.1(4) . . . . ? C4 P1 C1 C3 -70.4(5) . . . . ? C4 P1 C7 C8 -65.3(4) . . . . ? C4 P1 C7 C20 112.8(3) . . . . ? C7 P1 C1 C2 52.8(4) . . . . ? C7 P1 C1 C3 176.2(4) . . . . ? C7 P1 C4 C5 47.7(5) . . . . ? C7 P1 C4 C6 -80.3(5) . . . . ? C7 C8 C9 C10 -3.6(6) . . . . ? C8 C7 C20 C11 7.7(6) . . . . ? C8 C7 C20 C19 -178.6(3) . . . . ? C8 C9 C10 C11 3.1(6) . . . . ? C9 C10 C11 C12 -173.3(4) . . . . ? C9 C10 C11 C20 2.8(6) . . . . ? C10 C11 C12 C13 -125.2(4) . . . . ? C10 C11 C12 C21 123.8(4) . . . . ? C10 C11 C20 C7 -8.3(5) . . . . ? C10 C11 C20 C19 177.7(3) . . . . ? C11 C12 C13 C14 126.1(4) . . . . ? C11 C12 C13 C18 -57.4(4) . . . . ? C11 C12 C21 C22 -124.2(4) . . . . ? C11 C12 C21 C26 56.4(4) . . . . ? C12 C11 C20 C7 168.3(4) . . . . ? C12 C11 C20 C19 -5.7(4) . . . . ? C12 C13 C14 C15 175.2(4) . . . . ? C12 C13 C18 C17 -171.1(3) . . . . ? C12 C13 C18 C19 3.8(5) . . . . ? C12 C21 C22 C23 -179.3(4) . . . . ? C12 C21 C26 C19 -0.2(5) . . . . ? C12 C21 C26 C25 179.5(4) . . . . ? C13 C12 C21 C22 123.2(4) . . . . ? C13 C12 C21 C26 -56.1(4) . . . . ? C13 C14 C15 C16 -3.4(6) . . . . ? C13 C18 C19 Ir1 172.9(3) . . . . ? C13 C18 C19 C20 47.2(4) . . . . ? C13 C18 C19 C26 -58.6(4) . . . . ? C14 C13 C18 C17 5.6(6) . . . . ? C14 C13 C18 C19 -179.4(3) . . . . ? C14 C15 C16 C17 3.2(6) . . . . ? C15 C16 C17 P2 -174.1(3) . . . . ? C15 C16 C17 C18 1.4(6) . . . . ? C16 C17 C18 C13 -5.8(6) . . . . ? C16 C17 C18 C19 179.6(4) . . . . ? C17 P2 C27 C28 69.7(4) . . . . ? C17 P2 C27 C29 -56.1(4) . . . . ? C17 P2 C30 C31 173.9(4) . . . . ? C17 P2 C30 C32 -61.9(4) . . . . ? C17 C18 C19 Ir1 -12.2(5) . . . . ? C17 C18 C19 C20 -138.0(4) . . . . ? C17 C18 C19 C26 116.3(4) . . . . ? C18 C13 C14 C15 -1.0(6) . . . . ? C18 C19 C20 C7 139.9(4) . . . . ? C18 C19 C20 C11 -46.2(4) . . . . ? C18 C19 C26 C21 55.2(4) . . . . ? C18 C19 C26 C25 -124.5(4) . . . . ? C20 C7 C8 C9 -1.8(6) . . . . ? C20 C11 C12 C13 58.5(4) . . . . ? C20 C11 C12 C21 -52.6(4) . . . . ? C20 C19 C26 C21 -55.4(4) . . . . ? C20 C19 C26 C25 124.9(4) . . . . ? C21 C12 C13 C14 -123.0(4) . . . . ? C21 C12 C13 C18 53.5(4) . . . . ? C21 C22 C23 C24 0.0(6) . . . . ? C22 C21 C26 C19 -179.6(3) . . . . ? C22 C21 C26 C25 0.1(6) . . . . ? C22 C23 C24 C25 -0.1(6) . . . . ? C23 C24 C25 C26 0.2(7) . . . . ? C24 C25 C26 C19 179.5(4) . . . . ? C24 C25 C26 C21 -0.2(6) . . . . ? C26 C19 C20 C7 -113.8(4) . . . . ? C26 C19 C20 C11 60.1(4) . . . . ? C26 C21 C22 C23 0.0(6) . . . . ? C27 P2 C17 C16 63.4(4) . . . . ? C27 P2 C17 C18 -112.3(3) . . . . ? C27 P2 C30 C31 61.4(4) . . . . ? C27 P2 C30 C32 -174.4(4) . . . . ? C30 P2 C17 C16 -47.0(4) . . . . ? C30 P2 C17 C18 137.3(3) . . . . ? C30 P2 C27 C28 -177.6(3) . . . . ? C30 P2 C27 C29 56.6(4) . . . . ? _shelx_res_file ; TITL CELL 1.54178 15.2261 11.1905 17.3055 90 90 90 ZERR 4 0.0005 0.0004 0.0006 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H Cl Ir P UNIT 128 160 4 4 8 L.S. 10 PLAN 20 TEMP -173.15 MORE -1 BOND $H CONF fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM C:/Users/pwhite/My%20Structures/UNC/Brookhart/x1406007/x1406007.hkl WGHT 0.014200 2.260300 BASF 0.42388 FVAR 0.06654 IR1 4 0.682465 0.473403 0.724760 11.00000 0.00905 0.00802 = 0.00859 0.00082 -0.00052 -0.00039 CL1 3 0.766370 0.296286 0.743736 11.00000 0.01691 0.01253 = 0.02238 0.00219 -0.00180 0.00406 P1 5 0.771357 0.617400 0.777705 11.00000 0.01250 0.01053 = 0.01254 0.00020 -0.00202 -0.00129 P2 5 0.554019 0.385493 0.686417 11.00000 0.01005 0.00941 = 0.01172 0.00039 -0.00017 -0.00105 C1 1 0.758047 0.642005 0.882441 11.00000 0.03517 0.01582 = 0.00996 0.00162 -0.00825 -0.00317 AFIX 13 H1 2 0.797815 0.709019 0.897837 11.00000 -1.20000 AFIX 0 C2 1 0.664625 0.677126 0.903911 11.00000 0.04364 0.03620 = 0.01295 -0.00573 0.00794 -0.00550 AFIX 137 H2A 2 0.646550 0.746293 0.873031 11.00000 -1.50000 H2B 2 0.662180 0.697707 0.958912 11.00000 -1.50000 H2C 2 0.624984 0.609995 0.893615 11.00000 -1.50000 AFIX 0 C3 1 0.785901 0.530629 0.927495 11.00000 0.06004 0.02632 = 0.01963 0.00609 -0.01232 0.00102 AFIX 137 H3A 2 0.750272 0.462316 0.910976 11.00000 -1.50000 H3B 2 0.777234 0.544379 0.982900 11.00000 -1.50000 H3C 2 0.848036 0.513857 0.917466 11.00000 -1.50000 AFIX 0 C4 1 0.892585 0.614894 0.764567 11.00000 0.01357 0.02772 = 0.05303 -0.00727 -0.00402 -0.00170 AFIX 13 H4 2 0.915456 0.553857 0.801667 11.00000 -1.20000 AFIX 0 C5 1 0.940134 0.730072 0.783323 11.00000 0.02439 0.03804 = 0.06377 -0.01757 -0.00341 -0.00861 AFIX 137 H5A 2 0.920536 0.793092 0.747984 11.00000 -1.50000 H5B 2 1.003551 0.718164 0.777467 11.00000 -1.50000 H5C 2 0.927102 0.753538 0.836663 11.00000 -1.50000 AFIX 0 C6 1 0.915532 0.570814 0.686234 11.00000 0.02714 0.06493 = 0.03656 -0.00687 0.01101 -0.01742 AFIX 137 H6A 2 0.883370 0.496725 0.675706 11.00000 -1.50000 H6B 2 0.978813 0.555375 0.683549 11.00000 -1.50000 H6C 2 0.899563 0.631238 0.647727 11.00000 -1.50000 AFIX 0 C7 1 0.729151 0.751781 0.731692 11.00000 0.01378 0.01164 = 0.01126 -0.00132 0.00178 -0.00165 C8 1 0.744285 0.872346 0.751916 11.00000 0.02001 0.01442 = 0.01213 -0.00439 0.00216 -0.00365 AFIX 43 H8 2 0.777928 0.891216 0.796508 11.00000 -1.20000 AFIX 0 C9 1 0.710001 0.962764 0.706636 11.00000 0.02195 0.01082 = 0.01903 -0.00344 0.00697 -0.00197 AFIX 43 H9 2 0.717462 1.043616 0.722030 11.00000 -1.20000 AFIX 0 C10 1 0.664294 0.936772 0.638196 11.00000 0.01646 0.01102 = 0.01547 0.00344 0.00651 0.00035 AFIX 43 H10 2 0.643427 0.999466 0.606056 11.00000 -1.20000 AFIX 0 C11 1 0.650106 0.819102 0.618263 11.00000 0.01076 0.01206 = 0.01063 -0.00168 0.00436 0.00067 C12 1 0.610748 0.770400 0.543459 11.00000 0.01769 0.00894 = 0.01201 0.00152 -0.00281 0.00096 AFIX 13 H12 2 0.594250 0.834536 0.505930 11.00000 -1.20000 AFIX 0 C13 1 0.533882 0.691021 0.566053 11.00000 0.01501 0.01121 = 0.01317 -0.00089 0.00160 0.00063 C14 1 0.447871 0.697762 0.540221 11.00000 0.01945 0.01390 = 0.01786 0.00149 -0.00475 0.00319 AFIX 43 H14 2 0.429989 0.760901 0.507069 11.00000 -1.20000 AFIX 0 C15 1 0.387833 0.610642 0.563512 11.00000 0.01182 0.02047 = 0.02461 -0.00036 -0.00536 0.00273 AFIX 43 H15 2 0.328077 0.617239 0.548308 11.00000 -1.20000 AFIX 0 C16 1 0.414110 0.514883 0.608396 11.00000 0.01227 0.01612 = 0.02110 0.00085 -0.00167 -0.00110 AFIX 43 H16 2 0.373189 0.454139 0.621603 11.00000 -1.20000 AFIX 0 C17 1 0.501251 0.507404 0.634458 11.00000 0.01431 0.01106 = 0.01323 -0.00077 0.00147 0.00155 C18 1 0.559359 0.598918 0.615714 11.00000 0.01135 0.01061 = 0.01126 -0.00118 -0.00148 0.00283 C19 1 0.655680 0.599969 0.641685 11.00000 0.01179 0.00700 = 0.00701 0.00342 -0.00019 0.00031 C20 1 0.677468 0.727794 0.667188 11.00000 0.01233 0.01185 = 0.00927 -0.00090 0.00459 0.00048 C21 1 0.680555 0.684314 0.511863 11.00000 0.01499 0.01247 = 0.00996 -0.00350 0.00079 -0.00481 C22 1 0.718105 0.690736 0.438878 11.00000 0.02059 0.01567 = 0.01100 0.00108 -0.00057 -0.00750 AFIX 43 H22 2 0.701542 0.752460 0.404119 11.00000 -1.20000 AFIX 0 C23 1 0.780441 0.605668 0.417000 11.00000 0.02080 0.02076 = 0.01208 -0.00498 0.00593 -0.00770 AFIX 43 H23 2 0.806481 0.609326 0.367170 11.00000 -1.20000 AFIX 0 C24 1 0.804325 0.515759 0.468121 11.00000 0.02053 0.01726 = 0.01781 -0.00641 0.00540 -0.00008 AFIX 43 H24 2 0.846696 0.458058 0.452906 11.00000 -1.20000 AFIX 0 C25 1 0.766623 0.509062 0.542040 11.00000 0.01289 0.01572 = 0.01478 -0.00208 0.00261 -0.00158 AFIX 43 H25 2 0.783356 0.447522 0.576872 11.00000 -1.20000 AFIX 0 C26 1 0.704842 0.593248 0.563398 11.00000 0.01355 0.01141 = 0.00877 -0.00031 0.00129 -0.00424 C27 1 0.552884 0.255140 0.621403 11.00000 0.01814 0.01133 = 0.01620 -0.00492 0.00004 -0.00251 AFIX 13 H27 2 0.576519 0.186030 0.651560 11.00000 -1.20000 AFIX 0 C28 1 0.615841 0.275744 0.553766 11.00000 0.04495 0.02673 = 0.02616 -0.01497 0.01571 -0.01307 AFIX 137 H28A 2 0.598386 0.348016 0.525714 11.00000 -1.50000 H28B 2 0.613705 0.206942 0.518782 11.00000 -1.50000 H28C 2 0.675749 0.285470 0.573492 11.00000 -1.50000 AFIX 0 C29 1 0.463152 0.218598 0.592201 11.00000 0.02387 0.02406 = 0.03471 -0.01198 -0.00603 -0.00618 AFIX 137 H29A 2 0.422878 0.209937 0.636018 11.00000 -1.50000 H29B 2 0.467726 0.142255 0.564750 11.00000 -1.50000 H29C 2 0.440731 0.279935 0.556922 11.00000 -1.50000 AFIX 0 C30 1 0.478850 0.341508 0.765456 11.00000 0.01186 0.01705 = 0.01855 0.00251 0.00301 -0.00456 AFIX 13 H30 2 0.420901 0.320781 0.741793 11.00000 -1.20000 AFIX 0 C31 1 0.512586 0.231376 0.807090 11.00000 0.03852 0.03546 = 0.03475 0.01945 0.01091 0.00887 AFIX 137 H31A 2 0.523162 0.167463 0.769510 11.00000 -1.50000 H31B 2 0.468829 0.204806 0.844898 11.00000 -1.50000 H31C 2 0.567560 0.250721 0.833753 11.00000 -1.50000 AFIX 0 C32 1 0.463886 0.443149 0.821741 11.00000 0.04172 0.02626 = 0.03646 -0.00418 0.02942 -0.00826 AFIX 137 H32A 2 0.519298 0.462950 0.847548 11.00000 -1.50000 H32B 2 0.420369 0.418943 0.860418 11.00000 -1.50000 H32C 2 0.442309 0.513315 0.793673 11.00000 -1.50000 AFIX 0 H 2 0.625783 0.546660 0.756796 11.00000 0.04103 HKLF 4 REM REM R1 = 0.0161 for 5575 Fo > 4sig(Fo) and 0.0163 for all 5620 data REM 338 parameters refined using 1 restraints END WGHT 0.0142 2.2603 REM Highest difference peak 0.802, deepest hole -0.564, 1-sigma level 0.070 Q1 1 0.7193 0.4636 0.6930 11.00000 0.05 0.80 Q2 1 0.6208 0.4733 0.7262 11.00000 0.05 0.72 Q3 1 0.7338 0.4725 0.7412 11.00000 0.05 0.63 Q4 1 0.7198 0.4617 0.7555 11.00000 0.05 0.62 Q5 1 0.6839 0.3848 0.7270 11.00000 0.05 0.60 Q6 1 0.5135 0.3597 0.7282 11.00000 0.05 0.39 Q7 1 0.9454 0.6831 0.8281 11.00000 0.05 0.39 Q8 1 0.8892 0.6494 0.7223 11.00000 0.05 0.34 Q9 1 0.9481 0.5156 0.7589 11.00000 0.05 0.32 Q10 1 0.6988 0.6176 0.7707 11.00000 0.05 0.28 Q11 1 0.6753 0.7815 0.6452 11.00000 0.05 0.27 Q12 1 0.7001 0.3216 0.7674 11.00000 0.05 0.26 Q13 1 0.5649 0.7376 0.5595 11.00000 0.05 0.26 Q14 1 0.7154 0.6607 0.9045 11.00000 0.05 0.25 Q15 1 0.9298 0.6640 0.6833 11.00000 0.05 0.24 Q16 1 0.7027 0.6613 0.5425 11.00000 0.05 0.24 Q17 1 0.9515 0.6791 0.6265 11.00000 0.05 0.24 Q18 1 0.7470 0.7022 0.7630 11.00000 0.05 0.24 Q19 1 0.5190 0.4603 0.6573 11.00000 0.05 0.23 Q20 1 0.7126 0.7389 0.7006 11.00000 0.05 0.23 ; _shelx_res_checksum 99186 _shelx_hkl_file ; 0 1 0 0.06 0.06 0 1 0 0.01 0.05 0 1 0 0.07 0.03 0 -1 0 0.06 0.04 0 -1 0 -0.03 0.04 0 -1 0 0.03 0.05 0 -2 0 89.71 3.43 0 -2 0 102.35 3.62 0 2 0 101.51 3.45 0 -2 0 95.82 2.94 0 2 0 92.42 2.92 0 3 0 0.16 0.04 0 -3 0 0.11 0.08 0 -3 0 0.10 0.10 0 3 0 0.29 0.13 0 4 0 190.25 7.14 0 -4 0 209.36 7.49 0 5 0 0.01 0.13 0 -5 0 0.28 0.16 0 -7 0 0.11 0.14 0 -8 0 41.52 1.44 0 -9 0 0.16 0.15 0 -9 0 0.16 0.15 0 -10 0 16.88 0.78 0 -10 0 17.34 0.89 0 -10 0 17.54 0.59 0 -10 0 19.22 1.21 0 -11 0 0.37 0.21 0 -11 0 0.14 0.30 0 -12 0 41.54 1.50 0 -12 0 43.52 1.92 0 -13 0 -0.24 0.17 -1 -1 0 194.59 6.52 1 -1 0 163.91 5.67 -1 1 0 195.55 5.68 1 1 0 186.49 6.53 -1 -1 0 187.88 6.89 1 1 0 205.36 6.90 -1 -2 0 1.14 0.15 -1 2 0 1.43 0.17 1 2 0 1.59 0.12 1 -2 0 1.66 0.12 1 2 0 1.47 0.18 -1 -2 0 1.29 0.16 1 -2 0 1.60 0.15 1 2 0 1.48 0.16 1 3 0 13.61 0.51 1 -3 0 15.36 0.70 1 3 0 13.53 0.71 -1 -3 0 13.77 0.69 1 -3 0 14.21 0.54 -1 -3 0 14.84 0.71 -1 3 0 14.22 0.72 1 -4 0 30.83 1.16 1 4 0 35.04 1.50 -1 4 0 33.30 1.47 -1 -4 0 33.67 1.48 1 -4 0 34.06 1.45 1 -5 0 5.74 0.46 1 5 0 6.67 0.56 -1 -5 0 5.57 0.48 -1 5 0 6.25 0.53 1 -6 0 233.48 5.87 -1 -7 0 14.07 0.66 1 -7 0 13.71 0.67 1 -8 0 104.43 2.99 -1 -8 0 104.34 2.96 -1 -9 0 2.85 0.41 1 -9 0 3.61 0.39 1 -9 0 4.03 0.47 -1 -9 0 3.97 0.33 1 -9 0 2.74 0.39 1 -10 0 86.01 2.46 -1 -10 0 82.98 2.39 1 -10 0 85.03 2.46 1 -10 0 83.24 2.00 -1 -10 0 79.97 2.06 1 -10 0 84.53 2.59 -1 -10 0 82.59 3.07 -1 -10 0 84.35 2.56 1 -10 0 83.48 3.12 -1 -11 0 0.60 0.21 1 -11 0 0.68 0.23 1 -11 0 1.21 0.27 -1 -11 0 0.85 0.25 1 -11 0 0.71 0.37 -1 -11 0 0.98 0.38 1 -12 0 32.79 1.30 -1 -12 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4.03 6 4 0 131.20 3.98 6 -5 0 24.00 0.95 6 -6 0 54.60 1.77 -6 -7 0 8.61 0.48 6 -7 0 8.16 0.57 -6 -8 0 1.91 0.47 -6 -8 0 2.18 0.30 6 -8 0 1.89 0.31 6 -8 0 1.78 0.13 -6 -8 0 1.62 0.30 6 -8 0 1.66 0.24 6 -8 0 2.60 0.39 6 -9 0 69.79 2.86 -6 -9 0 71.73 1.91 -6 -9 0 70.66 2.63 6 -9 0 71.32 2.34 6 -9 0 69.65 1.80 -6 -9 0 75.23 2.12 6 -9 0 71.30 2.20 6 -10 0 6.39 0.61 6 -10 0 6.74 0.29 -6 -10 0 6.67 0.45 6 -10 0 5.97 0.82 6 -10 0 6.78 0.57 -6 -10 0 7.23 0.80 -6 -11 0 36.32 0.98 6 -11 0 37.04 1.42 6 -11 0 36.00 1.31 -6 -11 0 36.28 1.63 -6 -11 0 36.50 1.26 -6 -12 0 0.23 0.21 6 12 0 0.30 0.19 -6 -12 0 0.12 0.14 6 -12 0 0.27 0.15 -6 -13 0 17.68 0.84 7 0 0 0.18 0.12 7 1 0 1.31 0.22 7 -1 0 2.22 0.30 7 2 0 18.29 0.83 7 -2 0 17.56 0.84 7 -3 0 1.86 0.29 7 3 0 1.97 0.28 7 -4 0 142.99 4.84 7 -4 0 145.27 3.94 7 4 0 157.03 4.87 7 -5 0 0.21 0.14 7 -6 0 30.03 1.19 -7 -7 0 0.08 0.18 7 -7 0 0.02 0.17 -7 -7 0 0.43 0.15 7 -7 0 0.29 0.12 7 -7 0 0.12 0.15 7 -8 0 119.73 4.18 -7 -8 0 111.90 3.36 7 -8 0 119.71 3.51 -7 -8 0 122.41 3.91 7 -8 0 123.16 2.93 -7 -8 0 124.01 3.27 7 -8 0 120.76 2.92 7 -8 0 118.88 3.32 7 -9 0 1.23 0.48 7 -9 0 1.76 0.37 -7 -9 0 1.12 0.18 7 -9 0 1.07 0.27 7 -9 0 1.33 0.19 -7 -9 0 1.09 0.24 -7 -9 0 1.46 0.40 -7 -9 0 1.22 0.18 7 -10 0 92.22 2.67 7 -10 0 92.17 2.83 -7 -10 0 88.70 2.58 7 -10 0 92.43 2.11 7 10 0 90.94 2.83 -7 -10 0 92.02 3.15 7 -11 0 0.08 0.17 -7 -11 0 0.24 0.16 -7 -11 0 -0.06 0.19 -7 -11 0 0.19 0.10 7 11 0 0.06 0.18 7 -11 0 -0.08 0.13 -7 -12 0 55.36 1.98 7 12 0 54.15 1.67 7 -12 0 55.32 1.67 -7 -12 0 54.51 1.66 8 0 0 212.72 6.75 8 1 0 3.58 0.34 -8 1 0 3.02 0.39 8 -1 0 3.60 0.36 8 2 0 186.22 5.86 8 -2 0 179.29 5.87 8 -3 0 15.27 0.75 8 -3 0 14.84 0.81 8 3 0 16.00 0.80 8 -4 0 96.97 2.67 8 -4 0 84.32 3.15 8 -5 0 12.55 0.70 8 -6 0 19.47 0.95 -8 -6 0 19.72 0.82 8 -7 0 6.82 0.54 -8 -7 0 7.40 0.49 8 -7 0 7.11 0.43 -8 -7 0 6.94 0.54 8 -7 0 6.81 0.58 8 -7 0 6.79 0.37 8 -8 0 2.95 0.17 -8 -8 0 4.30 0.45 8 -8 0 2.26 0.36 -8 -8 0 3.43 0.54 8 -8 0 3.23 0.47 -8 -8 0 3.26 0.42 8 -8 0 2.91 0.30 8 -9 0 2.56 0.42 -8 -9 0 2.74 0.27 -8 -9 0 3.46 0.41 8 9 0 2.70 0.41 8 -9 0 3.10 0.27 8 9 0 2.85 0.38 8 -9 0 2.98 0.41 -8 -9 0 3.66 0.57 8 10 0 0.76 0.27 8 -10 0 0.84 0.10 8 -10 0 0.93 0.25 8 -10 0 0.62 0.25 -8 -10 0 0.80 0.29 -8 -10 0 1.16 0.25 8 10 0 0.72 0.23 -8 -11 0 2.98 0.47 8 11 0 2.46 0.33 8 -11 0 2.84 0.40 8 -11 0 2.96 0.36 -8 -11 0 2.64 0.33 8 -12 0 5.75 0.40 -8 -12 0 6.07 0.40 -8 12 0 6.84 0.44 -8 -12 0 6.60 0.51 8 12 0 5.84 0.41 9 0 0 0.10 0.12 9 1 0 193.17 5.84 9 -1 0 186.73 5.84 -9 1 0 156.70 4.83 -9 2 0 5.42 0.55 9 -2 0 6.02 0.50 9 2 0 5.66 0.47 9 -3 0 5.79 0.58 9 -3 0 4.54 0.45 9 3 0 4.80 0.44 9 -4 0 51.49 2.11 9 -4 0 56.08 1.84 9 -5 0 9.63 0.66 9 -6 0 30.22 1.29 9 -6 0 29.92 1.04 9 -6 0 30.78 1.22 -9 -6 0 29.58 1.26 9 -6 0 30.50 1.09 9 6 0 31.24 1.13 -9 -6 0 33.64 1.15 -9 -7 0 6.96 0.76 9 -7 0 5.58 0.34 -9 -7 0 5.59 0.46 9 7 0 5.64 0.46 -9 -7 0 5.56 0.57 9 -7 0 5.70 0.61 9 -7 0 4.92 0.54 9 -7 0 5.25 0.40 9 -8 0 95.99 2.41 9 8 0 97.63 2.73 -9 -8 0 87.29 2.81 -9 -8 0 96.77 2.72 9 -8 0 95.42 2.79 9 -8 0 98.02 2.98 -9 -8 0 94.81 3.24 9 -9 0 24.00 0.75 -9 -9 0 23.99 1.26 9 -9 0 24.46 1.06 -9 -9 0 23.09 0.96 -9 -9 0 22.87 0.81 9 9 0 23.73 0.97 9 -9 0 23.26 1.13 9 9 0 23.22 1.09 9 10 0 41.88 1.59 9 -10 0 44.92 1.52 9 -10 0 43.74 1.62 9 10 0 43.91 1.45 -9 -10 0 41.82 1.42 -9 -10 0 44.35 1.78 -9 -11 0 2.79 0.42 9 -11 0 3.43 0.38 -9 -11 0 2.77 0.34 9 11 0 4.27 0.36 -9 11 0 3.85 0.40 -9 -12 0 24.36 1.01 9 12 0 23.88 0.85 9 -12 0 25.97 0.88 10 0 0 4.29 0.45 10 1 0 10.53 0.70 10 -1 0 9.25 0.67 10 2 0 70.98 2.59 -10 2 0 65.32 2.23 10 -2 0 68.20 2.59 -10 3 0 2.13 0.39 10 3 0 2.74 0.43 10 -3 0 3.11 0.49 10 -4 0 46.10 1.71 10 5 0 80.37 2.28 10 -5 0 77.50 2.38 10 -5 0 78.30 2.17 -10 -5 0 78.39 2.48 10 -5 0 79.02 2.27 10 -5 0 80.25 2.56 -10 -6 0 11.44 0.75 10 -6 0 12.96 0.60 10 -6 0 13.48 0.69 10 -6 0 11.40 0.73 10 -6 0 13.04 0.81 10 6 0 14.46 0.67 -10 -6 0 13.48 0.89 10 -6 0 12.35 0.63 10 -7 0 122.15 3.02 10 -7 0 120.49 3.60 10 -7 0 119.57 3.10 -10 -7 0 114.91 3.82 10 7 0 122.88 3.32 10 -7 0 121.97 3.40 -10 -7 0 119.62 3.50 10 -8 0 0.66 0.24 10 8 0 0.46 0.20 -10 -8 0 0.41 0.19 10 -8 0 0.69 0.18 10 -8 0 0.55 0.22 -10 -8 0 0.64 0.29 -10 -8 0 0.38 0.23 10 8 0 0.57 0.21 -10 -9 0 44.53 1.30 10 9 0 45.00 1.69 10 -9 0 45.72 1.72 -10 9 0 45.12 1.66 -10 -9 0 48.55 1.54 -10 -9 0 45.01 1.84 10 -9 0 45.91 1.60 10 -9 0 45.03 1.22 10 9 0 45.14 1.49 -10 10 0 1.98 0.34 10 -10 0 2.42 0.39 -10 -10 0 2.18 0.30 -10 -10 0 1.84 0.37 10 10 0 1.82 0.28 10 -10 0 2.46 0.35 -10 -11 0 37.97 1.27 10 11 0 40.49 1.26 10 -11 0 40.42 1.30 -10 -11 0 40.76 1.51 -10 11 0 38.11 1.29 11 3 0 81.24 2.23 -11 3 0 73.27 2.52 11 -3 0 77.53 2.14 -11 4 0 0.66 0.32 -11 4 0 0.66 0.28 11 4 0 0.84 0.20 11 -4 0 0.92 0.23 11 -4 0 0.59 0.20 11 -4 0 1.18 0.34 11 5 0 98.46 2.75 11 -5 0 100.12 2.63 -11 5 0 88.99 3.00 11 -5 0 101.41 2.64 11 -5 0 103.22 2.78 11 -5 0 103.06 3.13 -11 -5 0 97.89 3.45 -11 -5 0 97.55 3.00 11 -5 0 98.57 2.89 -11 5 0 97.27 3.10 11 -6 0 0.65 0.27 -11 6 0 0.52 0.27 11 -6 0 0.25 0.17 -11 6 0 0.54 0.28 11 -6 0 0.22 0.13 -11 -6 0 0.37 0.25 11 6 0 0.53 0.19 11 -6 0 0.11 0.18 11 -6 0 0.48 0.27 -11 -6 0 -0.05 0.17 11 7 0 18.94 0.82 11 -7 0 20.82 1.07 11 7 0 17.87 0.95 11 -7 0 18.88 0.85 -11 7 0 17.44 0.99 11 -7 0 18.93 0.76 11 -7 0 18.67 0.69 -11 -7 0 21.99 1.03 -11 -7 0 19.51 1.11 11 -7 0 19.65 0.98 -11 -8 0 0.46 0.25 11 -8 0 0.17 0.22 -11 8 0 0.28 0.22 -11 8 0 0.41 0.27 -11 -8 0 0.22 0.19 11 -8 0 0.37 0.13 11 -8 0 0.31 0.21 11 8 0 0.43 0.21 11 8 0 0.35 0.19 11 9 0 4.15 0.51 -11 -9 0 5.58 0.62 11 -9 0 5.18 0.28 -11 9 0 5.52 0.55 -11 9 0 3.76 0.52 11 -9 0 5.41 0.60 11 -9 0 4.54 0.47 11 9 0 5.12 0.40 11 10 0 0.72 0.18 11 -10 0 0.68 0.20 -11 10 0 0.64 0.22 -11 -10 0 0.44 0.23 11 -11 0 4.72 0.34 -11 11 0 4.37 0.35 11 11 0 4.21 0.31 -11 -11 0 4.45 0.41 12 0 0 9.32 0.55 -12 0 0 9.15 0.66 -12 1 0 0.62 0.31 12 -1 0 0.67 0.16 12 -1 0 0.85 0.22 -12 2 0 14.16 0.90 12 2 0 16.68 0.66 12 -2 0 15.94 0.59 12 -2 0 15.32 0.73 12 3 0 8.11 0.46 -12 3 0 6.78 0.70 12 -3 0 8.01 0.56 12 -3 0 7.27 0.51 12 3 0 7.86 0.58 12 -4 0 15.76 0.77 -12 4 0 15.03 0.92 12 -4 0 15.84 0.75 12 4 0 15.18 0.84 12 4 0 16.40 0.69 -12 4 0 13.65 0.90 -12 -5 0 65.31 2.50 -12 -5 0 68.19 2.32 12 5 0 69.24 2.28 12 -5 0 66.57 1.97 12 -5 0 71.01 2.42 -12 5 0 68.33 2.36 -12 5 0 63.06 2.27 12 5 0 69.02 2.02 12 -5 0 68.72 1.98 12 -5 0 72.28 2.07 12 -6 0 14.11 0.67 -12 6 0 12.00 0.81 -12 -6 0 12.40 0.86 12 -6 0 13.32 0.87 12 -6 0 12.63 0.78 -12 6 0 12.23 0.82 12 -6 0 12.59 0.60 12 -6 0 12.26 0.66 -12 -6 0 12.85 0.80 12 6 0 11.79 0.62 12 6 0 10.83 0.73 -12 7 0 98.63 3.06 -12 -7 0 92.46 2.93 12 -7 0 98.10 2.53 12 7 0 97.87 2.73 12 -7 0 98.77 2.54 -12 -7 0 100.93 3.27 12 -7 0 99.64 2.64 12 -7 0 101.90 3.10 -12 7 0 95.06 2.96 12 -7 0 103.88 2.92 12 7 0 94.91 3.01 12 -8 0 0.16 0.11 12 -8 0 -0.14 0.22 12 8 0 0.24 0.15 -12 -8 0 -0.02 0.22 -12 8 0 -0.17 0.20 12 8 0 0.25 0.18 -12 -8 0 0.21 0.17 -12 8 0 0.06 0.21 12 -8 0 0.15 0.18 12 9 0 30.17 1.04 -12 -9 0 30.04 1.31 -12 9 0 32.16 1.18 12 -9 0 32.02 1.16 12 -9 0 30.10 0.82 12 10 0 0.40 0.15 -12 10 0 0.85 0.20 12 -10 0 0.82 0.18 -12 -10 0 0.78 0.21 13 0 0 0.25 0.16 13 0 0 0.21 0.13 13 1 0 100.14 2.62 13 1 0 101.44 2.66 13 -1 0 98.48 2.63 -13 1 0 90.97 2.87 13 -1 0 103.85 2.52 13 2 0 1.75 0.28 13 -2 0 1.84 0.33 -13 2 0 1.78 0.40 13 -2 0 1.84 0.20 13 -2 0 1.44 0.29 13 -3 0 6.82 0.48 13 3 0 7.15 0.43 13 -3 0 6.41 0.52 -13 3 0 5.75 0.63 13 4 0 28.07 0.98 13 4 0 29.15 1.25 13 -4 0 28.24 1.11 13 -4 0 28.70 1.07 13 -4 0 28.10 1.11 -13 -4 0 29.41 1.53 -13 4 0 25.41 1.23 13 -5 0 15.05 0.71 13 5 0 13.39 0.82 13 -5 0 14.56 0.72 13 5 0 14.32 0.65 -13 -5 0 15.13 0.89 -13 5 0 14.33 0.87 13 -5 0 14.74 0.73 -13 -5 0 14.31 0.97 -13 -6 0 36.75 1.51 13 6 0 37.51 1.51 13 -6 0 39.11 1.25 13 -6 0 38.37 1.22 13 -6 0 38.98 1.31 13 6 0 39.81 1.26 -13 6 0 36.67 1.48 -13 -6 0 38.13 1.62 -13 -7 0 0.78 0.23 13 -7 0 0.60 0.21 13 7 0 0.82 0.26 13 -7 0 1.07 0.13 13 -7 0 0.83 0.27 13 7 0 1.18 0.22 13 -7 0 1.24 0.22 -13 -7 0 1.04 0.32 -13 7 0 0.98 0.28 -13 -8 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1.23 16 4 0 38.67 1.20 16 -4 0 37.07 1.24 16 -5 0 0.35 0.16 16 5 0 0.40 0.14 -16 -5 0 0.45 0.22 16 -5 0 0.46 0.12 -16 5 0 0.38 0.16 16 -5 0 0.58 0.17 16 -6 0 11.62 0.48 16 6 0 11.08 0.52 -16 6 0 10.31 0.46 16 -6 0 11.83 0.54 -16 -6 0 11.07 0.60 16 7 0 1.10 0.19 16 -7 0 1.10 0.12 17 0 0 0.09 0.13 17 -1 0 39.48 1.42 17 -1 0 41.09 1.25 17 -2 0 2.80 0.34 17 -2 0 2.75 0.31 17 2 0 2.73 0.23 -17 -3 0 42.34 1.52 17 3 0 39.40 1.14 17 -3 0 41.78 1.41 17 -3 0 38.42 1.29 17 -3 0 41.99 1.26 17 -4 0 11.89 0.55 17 -4 0 11.59 0.50 17 -4 0 11.67 0.56 -17 -4 0 11.79 0.66 17 4 0 11.59 0.48 -17 -5 0 10.70 0.58 17 -5 0 10.74 0.47 17 5 0 10.71 0.45 17 -5 0 10.98 0.49 18 0 0 6.29 0.46 18 -1 0 0.80 0.21 18 -1 0 0.84 0.18 18 -2 0 5.40 0.36 18 -2 0 5.19 0.34 18 -3 0 25.97 0.87 18 -3 0 25.27 0.82 18 -3 0 25.15 0.82 18 -4 0 6.58 0.39 0 0 -1 0.06 0.10 0 0 1 -0.18 0.09 0 1 1 25.44 0.92 0 1 -1 25.04 0.94 0 1 -1 21.95 0.80 0 -1 -1 24.52 0.92 0 -1 1 23.84 0.82 0 -1 1 24.41 0.94 0 -1 -1 21.74 0.74 0 1 -1 22.88 0.89 0 2 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0.62 -8 1 -3 10.27 0.57 8 -1 3 9.50 0.62 8 -1 3 11.12 0.64 8 2 3 2.81 0.36 -8 2 -3 2.97 0.35 8 2 3 3.73 0.40 8 -2 -3 2.98 0.39 8 -2 3 3.27 0.43 8 -2 3 4.19 0.47 8 3 3 90.43 3.11 8 -3 -3 89.04 3.16 8 3 3 94.74 2.66 8 -3 3 88.44 3.21 8 -3 3 90.82 2.64 8 -4 -3 1.03 0.27 8 4 3 0.72 0.19 8 -4 3 1.27 0.27 8 -4 3 0.76 0.24 8 -5 -3 46.00 1.65 8 5 3 49.65 1.66 8 -5 3 48.62 1.66 8 -5 3 44.03 1.98 -8 -6 3 1.13 0.26 8 -6 -3 1.41 0.34 8 -6 -3 1.28 0.27 -8 -6 3 1.40 0.25 8 6 3 1.06 0.26 8 -6 3 1.85 0.35 8 -6 3 0.99 0.27 8 -7 -3 60.96 2.07 -8 -7 3 56.05 2.31 8 7 3 61.95 2.06 8 7 3 60.70 1.86 8 -7 -3 57.13 1.79 8 -7 -3 62.25 1.80 -8 -7 3 58.56 1.84 8 -7 -3 62.22 1.96 -8 -7 3 60.06 1.79 8 -7 3 57.76 1.91 8 -7 3 59.05 2.03 -8 -7 -3 57.28 2.04 8 -7 3 58.20 1.55 -8 -8 3 3.66 0.63 8 -8 -3 3.81 0.46 8 -8 -3 3.90 0.31 8 -8 -3 4.44 0.57 -8 -8 3 3.65 0.39 8 -8 -3 3.75 0.41 8 8 3 3.64 0.49 -8 -8 3 3.91 0.25 8 8 3 4.67 0.46 -8 8 3 5.15 0.60 8 -8 3 3.30 0.47 -8 -8 -3 3.74 0.51 8 -8 3 3.76 0.46 8 -8 3 3.98 0.26 8 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1.05 9 -2 3 21.00 1.09 9 -2 3 21.90 1.00 -9 3 -3 76.33 2.35 9 3 3 75.74 2.36 9 -3 -3 78.43 2.86 9 -3 3 78.54 2.90 9 -3 3 78.53 2.40 9 4 3 2.45 0.35 9 -4 3 2.06 0.34 -9 -5 3 36.99 1.25 9 5 3 36.93 1.41 9 -5 3 35.67 1.41 9 6 3 91.41 2.53 9 -6 -3 89.57 2.62 9 6 3 90.05 2.77 9 -6 -3 89.11 2.55 -9 -6 3 90.53 2.51 -9 -6 3 87.20 3.21 -9 -6 3 88.55 2.64 9 -6 -3 91.36 2.80 9 -6 3 86.60 2.29 9 -6 3 89.53 2.28 -9 6 3 81.64 2.76 9 -6 3 90.45 2.76 9 -6 3 86.07 2.60 -9 -6 -3 86.77 2.76 9 -6 3 87.65 2.41 -9 -7 3 20.83 1.23 9 -7 -3 23.40 1.04 9 7 3 21.57 0.90 9 -7 -3 21.26 0.91 9 -7 -3 21.60 1.09 -9 -7 3 20.79 0.92 9 7 3 22.25 1.07 9 -7 -3 21.69 0.87 -9 -7 3 22.28 0.90 9 -7 3 20.78 1.05 9 -7 3 21.83 1.01 -9 7 3 20.35 1.08 9 -7 3 20.73 0.91 9 -7 3 20.66 0.73 -9 -7 -3 23.33 1.10 -9 -8 3 23.31 0.92 9 -8 -3 22.38 0.88 9 -8 -3 22.62 0.83 9 -8 -3 21.72 1.04 -9 -8 3 23.01 1.30 9 8 3 24.36 1.12 9 8 3 23.02 0.94 -9 -8 3 22.36 0.76 9 -8 -3 22.80 1.13 9 -8 3 21.79 1.03 -9 -8 -3 20.87 1.09 9 -8 3 20.70 1.07 -9 8 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10 -8 -3 6.41 0.70 -10 -8 3 4.93 0.30 10 8 3 4.24 0.50 10 -8 -3 5.01 0.55 -10 -8 3 4.40 0.66 10 8 3 4.46 0.43 10 -8 3 4.36 0.50 10 -8 3 5.06 0.28 -10 -8 -3 4.99 0.58 10 8 -3 4.59 0.48 -10 8 3 5.30 0.56 10 -8 3 4.00 0.50 10 9 3 30.73 1.10 10 -9 -3 29.94 0.99 10 9 3 29.24 1.29 -10 -9 3 32.39 1.53 10 -9 -3 29.68 1.30 -10 -9 3 32.03 1.15 10 -9 -3 30.58 1.22 10 -9 3 28.45 1.27 -10 9 3 31.11 1.22 10 -9 3 30.88 1.20 -10 -9 -3 32.23 1.19 10 9 -3 29.29 1.12 10 10 3 1.97 0.27 -10 -10 3 1.95 0.29 10 -10 -3 2.06 0.20 10 -10 -3 1.74 0.29 -10 -10 3 1.40 0.36 -10 10 3 2.55 0.34 10 -10 3 2.21 0.32 10 10 -3 2.57 0.33 10 -11 -3 2.56 0.30 -10 -11 3 3.04 0.43 10 11 3 3.52 0.28 -10 -11 3 2.51 0.30 10 11 -3 2.43 0.30 10 -11 3 2.39 0.28 -10 11 3 2.60 0.28 11 -1 3 1.11 0.35 -11 2 -3 7.51 0.60 11 2 3 7.43 0.56 11 -2 3 8.19 0.80 -11 -3 3 1.26 0.33 -11 3 -3 0.53 0.32 11 -3 -3 0.74 0.15 11 -3 -3 0.83 0.23 11 3 3 1.03 0.28 11 3 3 0.72 0.20 -11 3 -3 0.90 0.27 11 -3 3 1.10 0.24 11 3 -3 0.81 0.21 -11 3 3 1.03 0.32 11 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3 2.86 0.36 11 -7 -3 2.25 0.33 11 -7 -3 2.26 0.28 11 -7 -3 1.72 0.37 -11 7 -3 2.62 0.40 11 7 -3 2.27 0.34 -11 7 3 2.43 0.42 11 -7 3 2.18 0.33 11 -7 3 1.76 0.24 11 -7 3 1.94 0.39 -11 -7 -3 2.62 0.41 11 -7 3 1.67 0.33 -11 -8 3 98.02 3.32 11 -8 -3 100.18 2.82 11 -8 -3 92.24 2.50 -11 -8 3 92.19 2.39 11 8 3 93.85 2.65 -11 -8 3 96.36 2.73 -11 8 -3 95.81 2.87 11 -8 -3 96.42 2.51 11 8 3 91.70 2.96 11 8 -3 97.48 2.73 -11 8 3 100.06 2.86 11 -8 3 92.29 2.26 11 -8 3 96.29 2.95 11 -8 3 95.93 2.78 -11 -8 -3 97.53 2.95 11 9 3 2.31 0.36 11 -9 -3 2.16 0.25 11 9 3 1.98 0.27 -11 -9 3 2.23 0.45 -11 -9 3 2.07 0.32 11 -9 -3 2.81 0.40 11 9 -3 2.01 0.30 -11 -9 -3 2.00 0.29 11 -9 3 2.10 0.36 11 9 -3 2.30 0.39 11 -9 3 1.54 0.28 -11 9 3 2.46 0.36 -11 -10 3 41.73 1.65 11 10 3 41.19 1.25 -11 10 -3 38.98 1.37 -11 -10 3 39.37 1.33 11 -10 -3 44.48 1.38 11 -10 -3 42.50 1.05 11 -10 3 42.30 1.37 11 10 -3 40.59 1.32 -11 10 3 42.10 1.34 -11 -11 3 0.47 0.20 11 11 -3 0.51 0.17 -11 11 3 0.54 0.14 12 0 3 122.31 2.95 12 0 -3 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7 -8 4 89.55 2.70 -7 8 4 92.15 2.93 7 -8 4 90.50 2.84 -7 -8 -4 93.47 2.85 -7 -8 -4 94.77 2.93 7 9 4 2.07 0.32 7 9 4 2.23 0.42 -7 -9 4 2.29 0.51 7 -9 -4 2.36 0.24 7 -9 -4 3.11 0.42 7 -9 -4 2.13 0.41 7 -9 -4 2.45 0.34 -7 -9 4 2.13 0.29 -7 -9 -4 2.45 0.37 7 -9 4 2.44 0.39 -7 -9 -4 3.27 0.44 7 -9 4 2.72 0.42 -7 9 4 3.90 0.51 7 -10 -4 82.32 2.11 -7 -10 4 80.02 2.28 7 10 4 79.49 2.37 -7 -10 4 78.17 2.90 7 -10 -4 79.13 2.56 7 -10 -4 79.43 2.41 7 -10 4 76.88 2.35 -7 10 4 80.82 2.50 -7 -10 -4 81.54 2.42 7 -10 4 81.08 2.51 -7 -10 -4 77.19 2.23 7 -11 -4 0.88 0.24 7 -11 -4 0.49 0.12 -7 -11 4 0.41 0.27 7 -11 -4 0.59 0.26 7 11 4 0.65 0.19 -7 -11 4 0.97 0.20 -7 -11 -4 0.72 0.26 -7 11 4 0.46 0.22 7 -11 4 0.42 0.18 7 -11 4 0.33 0.19 -7 -12 4 62.86 1.80 7 12 4 63.95 1.85 -7 -12 4 65.42 2.23 7 -12 -4 65.46 1.88 7 -12 4 64.28 1.81 8 0 4 181.58 5.77 8 0 4 170.66 4.73 -8 0 -4 179.41 4.72 8 1 4 18.63 0.81 -8 1 -4 18.80 0.80 8 1 4 19.09 0.94 -8 -1 -4 18.54 0.88 8 -1 4 19.37 0.98 8 -1 4 18.67 0.89 8 2 4 214.23 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65.79 2.18 12 -5 4 66.03 1.96 12 -5 4 66.06 1.87 12 -6 -4 0.83 0.25 12 -6 -4 1.06 0.22 -12 -6 4 0.95 0.40 12 6 4 0.90 0.22 -12 -6 4 0.85 0.23 -12 6 -4 1.10 0.32 -12 6 -4 0.65 0.25 12 -6 -4 1.35 0.33 12 6 4 0.69 0.26 12 -6 4 0.92 0.20 12 -6 4 1.23 0.25 -12 6 4 0.99 0.28 12 6 -4 0.79 0.22 12 -6 4 0.83 0.30 12 -6 4 0.90 0.29 -12 -6 -4 0.88 0.29 12 7 4 77.57 2.16 12 -7 -4 79.71 2.24 12 7 4 75.56 2.54 -12 -7 4 78.10 2.34 -12 7 -4 78.21 2.44 -12 -7 4 72.37 2.79 -12 -7 4 79.87 2.21 12 -7 -4 75.70 2.19 -12 7 -4 74.26 2.48 -12 -7 -4 81.52 2.56 12 -7 4 77.09 2.18 -12 7 4 80.00 2.37 12 -7 4 79.20 2.54 12 7 -4 78.27 2.29 12 -7 4 78.03 1.95 12 -7 4 78.28 2.39 -12 -8 4 0.90 0.32 12 8 4 0.89 0.18 12 -8 -4 0.64 0.13 -12 8 -4 0.82 0.27 -12 -8 4 0.81 0.24 12 8 4 0.49 0.24 12 -8 -4 0.66 0.19 -12 -8 -4 0.34 0.20 -12 8 4 0.98 0.24 12 -8 4 0.63 0.24 12 -8 4 0.91 0.27 12 8 -4 0.87 0.22 12 -8 4 0.80 0.22 -12 -9 4 47.99 1.58 12 -9 -4 50.07 1.39 -12 9 -4 51.65 1.63 -12 -9 4 47.11 1.91 -12 9 4 55.30 1.58 12 9 -4 52.82 1.58 -12 -9 -4 51.40 1.54 12 -9 4 53.00 1.64 -12 -9 -4 52.41 1.54 -12 -10 4 0.07 0.16 12 -10 4 0.18 0.12 -12 10 4 -0.01 0.11 12 10 -4 0.02 0.13 -13 0 -4 0.22 0.23 13 0 -4 0.08 0.13 13 0 4 0.25 0.18 13 0 -4 0.23 0.16 13 0 4 0.12 0.11 -13 1 -4 65.14 2.07 13 -1 -4 61.66 1.85 13 1 4 62.16 1.72 13 -1 -4 62.29 1.79 13 1 -4 61.65 1.83 13 1 -4 58.29 1.74 -13 -1 -4 56.04 1.88 13 -1 4 66.00 2.06 13 -1 4 64.70 1.85 -13 2 -4 3.51 0.49 13 -2 -4 3.17 0.31 13 -2 -4 2.72 0.36 13 2 4 3.27 0.33 13 -2 4 3.13 0.39 13 -2 4 2.97 0.37 13 2 -4 3.02 0.39 13 2 -4 3.09 0.33 13 -3 -4 27.49 0.88 13 3 4 27.28 1.28 -13 -3 4 29.00 1.32 -13 3 -4 25.90 1.24 13 3 4 28.73 1.04 13 -3 -4 28.62 1.09 -13 3 -4 28.01 1.23 13 -3 4 28.59 1.09 13 -3 4 29.25 1.38 13 -3 4 28.35 1.08 13 3 -4 29.11 1.03 13 -3 4 28.18 1.09 -13 3 4 27.95 1.07 -13 4 -4 8.78 0.69 -13 4 -4 8.93 0.66 13 4 4 9.00 0.70 13 -4 -4 10.11 0.61 13 4 4 8.78 0.55 13 -4 -4 9.43 0.65 -13 -4 4 10.29 0.75 -13 -4 4 8.70 0.95 13 -4 4 9.28 0.57 13 -4 4 8.82 0.57 -13 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_olex2_submission_special_instructions 'No special instructions were received'