data_global _audit_creation_method 'APEX3 v2017.3-0' _publ_requested_journal ? _publ_contact_author_name ? _publ_contact_author_address ; ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? loop_ _publ_author_name _publ_author_address 'Gunnoe, T. Brent' ; Department of Chemistry P. O. Box 400319 University of Virginia Charlottesville, VA, 22904 ; 'Chen, Junqi' ; Department of Chemistry P. O. Box 400319 University of Virginia Charlottesville, VA, 22904 ; 'Dickie, Diane A.' ; Department of Chemistry P. O. Box 400319 University of Virginia Charlottesville, VA, 22904 ; _publ_section_title ; ; _publ_section_abstract ; ; _publ_section_references ; ; _publ_section_comment ; ; data_Gunnoe_jq_5fpRhTFA _chemical_name_systematic ? _chemical_name_common (5-fp)RhTFA _chemical_formula_moiety ? _chemical_formula_sum 'C24 H18 F3 N4 O2 Rh' _chemical_formula_iupac ? _chemical_formula_weight 554.33 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9741(6) _cell_length_b 12.0163(9) _cell_length_c 14.0689(11) _cell_angle_alpha 76.5870(10) _cell_angle_beta 77.5760(10) _cell_angle_gamma 80.2600(10) _cell_volume 1270.46(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7202 _cell_measurement_theta_min 2.5412 _cell_measurement_theta_max 25.9441 _cell_measurement_temperature 150.(2) _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.212 _exptl_crystal_size_mid 0.181 _exptl_crystal_size_min 0.170 _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 0.720 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.89 _exptl_special_details ; ; _diffrn_ambient_temperature 150.(2) _diffrn_source 'fine-focus sealed tube' _diffrn_source_type ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 25479 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_unetI/netI 0.0407 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 28.34 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _refine_special_details ; ; _reflns_number_total 6354 _reflns_number_gt 5310 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_gt 0.0907 _refine_ls_wR_factor_ref 0.0964 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_number_reflns 6354 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.7886P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.186 _refine_diff_density_min -0.828 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'Bruker Instrument Service v2017.5.0.0' _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh1 0.37164(3) 0.34681(2) 0.26769(2) 0.02236(7) Uani d . . . 1 . . O O1 0.3324(3) 0.52222(19) 0.21248(16) 0.0393(5) Uani d . . . 1 . . N N1 0.4183(3) 0.36918(18) 0.40550(16) 0.0202(4) Uani d . . . 1 . . N N2 0.7295(3) 0.34998(19) 0.35697(16) 0.0219(4) Uani d . . . 1 . . N N4 0.4243(3) 0.1753(2) 0.31863(19) 0.0299(5) Uani d . . . 1 . . N N3 0.7353(3) 0.1649(2) 0.26003(18) 0.0295(5) Uani d . . . 1 . . C C13 0.7531(3) 0.2788(2) 0.2040(2) 0.0252(5) Uani d . . . 1 . . F F2 0.1925(5) 0.7807(2) 0.2531(2) 0.0967(11) Uani d . . . 1 . . O O2 0.0804(3) 0.5614(2) 0.3122(2) 0.0568(7) Uani d . . . 1 . . C C4 0.6207(3) 0.3468(2) 0.51964(19) 0.0222(5) Uani d . . . 1 . . C C5 0.5785(3) 0.3558(2) 0.42550(18) 0.0189(5) Uani d . . . 1 . . C C2 0.3167(3) 0.3698(2) 0.5796(2) 0.0259(6) Uani d . . . 1 . . H H2 0.220229 0.37512 0.632191 0.031 Uiso calc U . R 1 . . C C9 0.7656(3) 0.4800(3) 0.1958(2) 0.0276(6) Uani d . . . 1 . . H H9 0.760018 0.542084 0.228071 0.033 Uiso calc U . R 1 . . C C1 0.2900(3) 0.3770(2) 0.4837(2) 0.0235(5) Uani d . . . 1 . . H H1 0.174107 0.388083 0.473059 0.028 Uiso calc U . R 1 . . C C8 0.7463(3) 0.3701(2) 0.25136(19) 0.0218(5) Uani d . . . 1 . . C C6 0.8057(3) 0.3354(3) 0.5051(2) 0.0282(6) Uani d . . . 1 . . H H6 0.873117 0.326908 0.554978 0.034 Uiso calc U . R 1 . . C C7 0.8665(3) 0.3389(3) 0.4068(2) 0.0274(6) Uani d . . . 1 . . H H7 0.985351 0.334397 0.376447 0.033 Uiso calc U . R 1 . . C C3 0.4836(4) 0.3549(2) 0.5989(2) 0.0268(6) Uani d . . . 1 . . H H3 0.503536 0.350475 0.663982 0.032 Uiso calc U . R 1 . . C C10 0.7931(4) 0.4994(3) 0.0928(2) 0.0343(7) Uani d . . . 1 . . H H10 0.804154 0.574962 0.054495 0.041 Uiso calc U . R 1 . . C C12 0.7867(4) 0.2985(3) 0.1006(2) 0.0333(7) Uani d . . . 1 . . H H12 0.797495 0.236334 0.067661 0.04 Uiso calc U . R 1 . . C C23 0.2036(4) 0.5827(3) 0.2456(2) 0.0359(7) Uani d . . . 1 . . C C17 0.5865(4) 0.1188(2) 0.3089(2) 0.0319(6) Uani d . . . 1 . . C C11 0.8043(4) 0.4085(3) 0.0461(2) 0.0376(7) Uani d . . . 1 . . H H11 0.8244 0.4219 -0.024426 0.045 Uiso calc U . R 1 . . F F1 0.3187(7) 0.7343(3) 0.1171(3) 0.144(2) Uani d . . . 1 . . C C21 0.3777(4) 0.3225(4) 0.1238(2) 0.0431(8) Uani d . . . 1 . . H H21A 0.400118 0.389407 0.068645 0.052 Uiso calc U . R 1 . . H H21B 0.437583 0.248027 0.10792 0.052 Uiso calc U . R 1 . . C C22 0.2089(4) 0.3221(4) 0.1776(2) 0.0448(9) Uani d . . . 1 . . H H22A 0.161489 0.247415 0.195712 0.054 Uiso calc U . R 1 . . H H22B 0.124034 0.388756 0.156448 0.054 Uiso calc U . R 1 . . C C20 0.2989(5) 0.1104(3) 0.3698(3) 0.0467(9) Uani d . . . 1 . . H H20 0.182478 0.146251 0.377945 0.056 Uiso calc U . R 1 . . C C14 0.8727(5) 0.0761(3) 0.2667(3) 0.0465(9) Uani d . . . 1 . . H H14 0.990189 0.084342 0.237448 0.056 Uiso calc U . R 1 . . C C16 0.6313(5) 0.0005(3) 0.3485(3) 0.0557(11) Uani d . . . 1 . . C C15 0.8152(6) -0.0225(3) 0.3203(4) 0.0667(13) Uani d . . . 1 . . H H15 0.884088 -0.094381 0.336511 0.08 Uiso calc U . R 1 . . C C19 0.3315(6) -0.0067(3) 0.4114(4) 0.0721(15) Uani d . . . 1 . . H H19 0.238444 -0.048497 0.446911 0.087 Uiso calc U . R 1 . . F F3 0.0577(8) 0.7469(4) 0.1519(4) 0.169(2) Uani d . . . 1 . . C C24 0.1993(7) 0.7125(4) 0.1932(3) 0.0642(13) Uani d . . . 1 . . C C18 0.4985(7) -0.0615(3) 0.4010(4) 0.0838(18) Uani d . . . 1 . . H H18 0.521945 -0.141044 0.429515 0.101 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.01845(10) 0.02702(12) 0.02263(11) -0.00315(7) -0.00519(7) -0.00553(8) O1 0.0373(12) 0.0359(12) 0.0332(12) 0.0037(9) 0.0012(9) 0.0026(9) N1 0.0186(10) 0.0217(11) 0.0214(10) -0.0059(8) -0.0013(8) -0.0064(8) N2 0.0182(10) 0.0288(12) 0.0175(10) -0.0034(8) -0.0004(8) -0.0049(9) N4 0.0292(12) 0.0276(12) 0.0347(13) -0.0086(10) 0.0004(10) -0.0119(10) N3 0.0287(12) 0.0264(12) 0.0324(13) -0.0002(10) -0.0031(10) -0.0089(10) C13 0.0186(12) 0.0331(15) 0.0241(13) -0.0025(10) -0.0030(10) -0.0080(11) F2 0.190(4) 0.0469(15) 0.0514(15) -0.0070(18) -0.0219(19) -0.0132(12) O2 0.0344(13) 0.0607(17) 0.0699(19) -0.0021(12) 0.0080(13) -0.0218(14) C4 0.0210(12) 0.0242(13) 0.0215(12) -0.0052(10) -0.0018(10) -0.0050(10) C5 0.0177(11) 0.0182(12) 0.0207(12) -0.0045(9) -0.0012(9) -0.0046(9) C2 0.0191(12) 0.0301(14) 0.0271(14) -0.0059(10) 0.0047(10) -0.0093(11) C9 0.0216(12) 0.0336(15) 0.0261(14) -0.0067(11) 0.0006(10) -0.0053(12) C1 0.0170(11) 0.0256(13) 0.0289(14) -0.0048(10) -0.0003(10) -0.0096(11) C8 0.0157(11) 0.0318(14) 0.0184(12) -0.0054(10) -0.0018(9) -0.0055(10) C6 0.0208(12) 0.0410(17) 0.0238(13) -0.0051(11) -0.0065(10) -0.0056(12) C7 0.0161(12) 0.0402(16) 0.0261(14) -0.0029(11) -0.0035(10) -0.0078(12) C3 0.0292(14) 0.0317(15) 0.0197(13) -0.0075(11) -0.0014(10) -0.0055(11) C10 0.0297(15) 0.0424(18) 0.0273(15) -0.0133(13) -0.0022(12) 0.0035(13) C12 0.0293(14) 0.0481(19) 0.0256(14) -0.0074(13) -0.0018(11) -0.0145(13) C23 0.0336(16) 0.053(2) 0.0224(14) -0.0042(14) -0.0082(12) -0.0076(14) C17 0.0329(15) 0.0237(14) 0.0378(17) -0.0025(11) 0.0003(12) -0.0108(12) C11 0.0334(16) 0.060(2) 0.0188(13) -0.0141(15) 0.0001(12) -0.0055(14) F1 0.239(5) 0.0477(17) 0.089(2) -0.014(2) 0.066(3) 0.0037(16) C21 0.0326(16) 0.073(2) 0.0299(16) -0.0022(16) -0.0098(13) -0.0221(16) C22 0.0296(16) 0.078(3) 0.0339(17) -0.0130(16) -0.0137(13) -0.0144(17) C20 0.0416(18) 0.0351(18) 0.063(2) -0.0169(14) 0.0084(16) -0.0163(16) C14 0.0364(17) 0.0392(19) 0.061(2) 0.0096(14) -0.0042(16) -0.0190(17) C16 0.058(2) 0.0226(17) 0.075(3) -0.0003(15) 0.006(2) -0.0083(17) C15 0.058(2) 0.032(2) 0.095(3) 0.0164(17) 0.001(2) -0.011(2) C19 0.071(3) 0.034(2) 0.098(4) -0.029(2) 0.028(3) -0.013(2) F3 0.238(6) 0.107(3) 0.169(4) 0.064(3) -0.144(4) -0.005(3) C24 0.098(3) 0.050(2) 0.0312(19) 0.022(2) -0.014(2) -0.0042(17) C18 0.090(4) 0.0204(19) 0.117(4) -0.011(2) 0.025(3) -0.004(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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 N4 . 2.022(2) ? Rh1 O1 . 2.065(2) ? Rh1 C22 . 2.096(3) ? Rh1 C21 . 2.101(3) ? Rh1 N1 . 2.134(2) ? O1 C23 . 1.225(4) ? N1 C1 . 1.341(3) ? N1 C5 . 1.342(3) ? N2 C5 . 1.374(3) ? N2 C7 . 1.393(3) ? N2 C8 . 1.429(3) ? N4 C20 . 1.349(4) ? N4 C17 . 1.350(4) ? N3 C17 . 1.372(4) ? N3 C14 . 1.396(4) ? N3 C13 . 1.425(4) ? C13 C12 . 1.392(4) ? C13 C8 . 1.398(4) ? F2 C24 . 1.293(5) ? O2 C23 . 1.219(4) ? C4 C3 . 1.392(4) ? C4 C5 . 1.411(4) ? C4 C6 . 1.432(4) ? C2 C3 . 1.389(4) ? C2 C1 . 1.392(4) ? C2 H2 . 0.95 ? C9 C8 . 1.385(4) ? C9 C10 . 1.388(4) ? C9 H9 . 0.95 ? C1 H1 . 0.95 ? C6 C7 . 1.356(4) ? C6 H6 . 0.95 ? C7 H7 . 0.95 ? C3 H3 . 0.95 ? C10 C11 . 1.381(5) ? C10 H10 . 0.95 ? C12 C11 . 1.378(5) ? C12 H12 . 0.95 ? C23 C24 . 1.560(5) ? C17 C16 . 1.416(4) ? C11 H11 . 0.95 ? F1 C24 . 1.279(6) ? C21 C22 . 1.396(5) ? C21 H21A . 0.99 ? C21 H21B . 0.99 ? C22 H22A . 0.99 ? C22 H22B . 0.99 ? C20 C19 . 1.397(5) ? C20 H20 . 0.95 ? C14 C15 . 1.343(6) ? C14 H14 . 0.95 ? C16 C18 . 1.377(6) ? C16 C15 . 1.431(6) ? C15 H15 . 0.95 ? C19 C18 . 1.376(7) ? C19 H19 . 0.95 ? F3 C24 . 1.341(6) ? C18 H18 . 0.95 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N4 Rh1 O1 . . 176.79(9) ? N4 Rh1 C22 . . 92.28(13) ? O1 Rh1 C22 . . 89.30(13) ? N4 Rh1 C21 . . 91.64(13) ? O1 Rh1 C21 . . 87.83(13) ? C22 Rh1 C21 . . 38.85(13) ? N4 Rh1 N1 . . 86.92(9) ? O1 Rh1 N1 . . 92.99(9) ? C22 Rh1 N1 . . 152.10(11) ? C21 Rh1 N1 . . 168.97(10) ? C23 O1 Rh1 . . 121.6(2) ? C1 N1 C5 . . 114.9(2) ? C1 N1 Rh1 . . 121.85(17) ? C5 N1 Rh1 . . 122.19(17) ? C5 N2 C7 . . 107.7(2) ? C5 N2 C8 . . 127.0(2) ? C7 N2 C8 . . 124.6(2) ? C20 N4 C17 . . 115.3(3) ? C20 N4 Rh1 . . 121.7(2) ? C17 N4 Rh1 . . 122.95(19) ? C17 N3 C14 . . 107.6(3) ? C17 N3 C13 . . 128.4(2) ? C14 N3 C13 . . 123.8(3) ? C12 C13 C8 . . 119.4(3) ? C12 C13 N3 . . 119.6(3) ? C8 C13 N3 . . 120.9(2) ? C3 C4 C5 . . 117.1(2) ? C3 C4 C6 . . 136.3(3) ? C5 C4 C6 . . 106.5(2) ? N1 C5 N2 . . 125.5(2) ? N1 C5 C4 . . 126.1(2) ? N2 C5 C4 . . 108.5(2) ? C3 C2 C1 . . 120.3(2) ? C3 C2 H2 . . 119.8 ? C1 C2 H2 . . 119.8 ? C8 C9 C10 . . 119.9(3) ? C8 C9 H9 . . 120.0 ? C10 C9 H9 . . 120.0 ? N1 C1 C2 . . 123.8(2) ? N1 C1 H1 . . 118.1 ? C2 C1 H1 . . 118.1 ? C9 C8 C13 . . 120.1(2) ? C9 C8 N2 . . 119.3(2) ? C13 C8 N2 . . 120.5(2) ? C7 C6 C4 . . 107.2(2) ? C7 C6 H6 . . 126.4 ? C4 C6 H6 . . 126.4 ? C6 C7 N2 . . 110.1(2) ? C6 C7 H7 . . 124.9 ? N2 C7 H7 . . 124.9 ? C2 C3 C4 . . 117.7(3) ? C2 C3 H3 . . 121.2 ? C4 C3 H3 . . 121.2 ? C11 C10 C9 . . 119.8(3) ? C11 C10 H10 . . 120.1 ? C9 C10 H10 . . 120.1 ? C11 C12 C13 . . 119.9(3) ? C11 C12 H12 . . 120.1 ? C13 C12 H12 . . 120.1 ? O2 C23 O1 . . 132.5(3) ? O2 C23 C24 . . 114.3(3) ? O1 C23 C24 . . 113.2(3) ? N4 C17 N3 . . 126.5(3) ? N4 C17 C16 . . 125.1(3) ? N3 C17 C16 . . 108.3(3) ? C12 C11 C10 . . 120.8(3) ? C12 C11 H11 . . 119.6 ? C10 C11 H11 . . 119.6 ? C22 C21 Rh1 . . 70.39(18) ? C22 C21 H21A . . 116.6 ? Rh1 C21 H21A . . 116.6 ? C22 C21 H21B . . 116.6 ? Rh1 C21 H21B . . 116.6 ? H21A C21 H21B . . 113.6 ? C21 C22 Rh1 . . 70.76(18) ? C21 C22 H22A . . 116.5 ? Rh1 C22 H22A . . 116.5 ? C21 C22 H22B . . 116.5 ? Rh1 C22 H22B . . 116.5 ? H22A C22 H22B . . 113.5 ? N4 C20 C19 . . 123.4(3) ? N4 C20 H20 . . 118.3 ? C19 C20 H20 . . 118.3 ? C15 C14 N3 . . 110.3(3) ? C15 C14 H14 . . 124.8 ? N3 C14 H14 . . 124.8 ? C18 C16 C17 . . 117.3(4) ? C18 C16 C15 . . 136.5(4) ? C17 C16 C15 . . 106.2(3) ? C14 C15 C16 . . 107.6(3) ? C14 C15 H15 . . 126.2 ? C16 C15 H15 . . 126.2 ? C18 C19 C20 . . 119.9(4) ? C18 C19 H19 . . 120.0 ? C20 C19 H19 . . 120.0 ? F1 C24 F2 . . 110.4(5) ? F1 C24 F3 . . 100.9(4) ? F2 C24 F3 . . 106.0(4) ? F1 C24 C23 . . 114.9(3) ? F2 C24 C23 . . 113.6(3) ? F3 C24 C23 . . 110.0(4) ? C19 C18 C16 . . 119.0(4) ? C19 C18 H18 . . 120.5 ? C16 C18 H18 . . 120.5 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C17 N3 C13 C12 . . . . -103.4(4) ? C14 N3 C13 C12 . . . . 70.7(4) ? C17 N3 C13 C8 . . . . 80.0(4) ? C14 N3 C13 C8 . . . . -105.9(3) ? C1 N1 C5 N2 . . . . -177.5(2) ? Rh1 N1 C5 N2 . . . . 13.9(3) ? C1 N1 C5 C4 . . . . 1.6(4) ? Rh1 N1 C5 C4 . . . . -167.0(2) ? C7 N2 C5 N1 . . . . 178.5(2) ? C8 N2 C5 N1 . . . . 7.8(4) ? C7 N2 C5 C4 . . . . -0.8(3) ? C8 N2 C5 C4 . . . . -171.4(2) ? C3 C4 C5 N1 . . . . -1.5(4) ? C6 C4 C5 N1 . . . . -179.2(3) ? C3 C4 C5 N2 . . . . 177.8(2) ? C6 C4 C5 N2 . . . . 0.1(3) ? C5 N1 C1 C2 . . . . -1.2(4) ? Rh1 N1 C1 C2 . . . . 167.4(2) ? C3 C2 C1 N1 . . . . 0.7(4) ? C10 C9 C8 C13 . . . . -0.5(4) ? C10 C9 C8 N2 . . . . 175.9(2) ? C12 C13 C8 C9 . . . . 2.7(4) ? N3 C13 C8 C9 . . . . 179.3(2) ? C12 C13 C8 N2 . . . . -173.6(2) ? N3 C13 C8 N2 . . . . 3.0(4) ? C5 N2 C8 C9 . . . . 91.6(3) ? C7 N2 C8 C9 . . . . -77.6(3) ? C5 N2 C8 C13 . . . . -92.0(3) ? C7 N2 C8 C13 . . . . 98.8(3) ? C3 C4 C6 C7 . . . . -176.4(3) ? C5 C4 C6 C7 . . . . 0.6(3) ? C4 C6 C7 N2 . . . . -1.1(3) ? C5 N2 C7 C6 . . . . 1.2(3) ? C8 N2 C7 C6 . . . . 172.1(3) ? C1 C2 C3 C4 . . . . -0.5(4) ? C5 C4 C3 C2 . . . . 0.8(4) ? C6 C4 C3 C2 . . . . 177.6(3) ? C8 C9 C10 C11 . . . . -1.2(4) ? C8 C13 C12 C11 . . . . -3.2(4) ? N3 C13 C12 C11 . . . . -179.9(3) ? Rh1 O1 C23 O2 . . . . 1.5(5) ? Rh1 O1 C23 C24 . . . . -179.8(2) ? C20 N4 C17 N3 . . . . 179.6(3) ? Rh1 N4 C17 N3 . . . . -3.9(4) ? C20 N4 C17 C16 . . . . -0.6(5) ? Rh1 N4 C17 C16 . . . . 175.9(3) ? C14 N3 C17 N4 . . . . -178.9(3) ? C13 N3 C17 N4 . . . . -4.1(5) ? C14 N3 C17 C16 . . . . 1.2(4) ? C13 N3 C17 C16 . . . . 176.1(3) ? C13 C12 C11 C10 . . . . 1.5(5) ? C9 C10 C11 C12 . . . . 0.7(5) ? C17 N4 C20 C19 . . . . 0.7(5) ? Rh1 N4 C20 C19 . . . . -175.9(3) ? C17 N3 C14 C15 . . . . -1.7(4) ? C13 N3 C14 C15 . . . . -176.9(3) ? N4 C17 C16 C18 . . . . 0.0(7) ? N3 C17 C16 C18 . . . . 179.9(4) ? N4 C17 C16 C15 . . . . 179.8(4) ? N3 C17 C16 C15 . . . . -0.4(5) ? N3 C14 C15 C16 . . . . 1.5(5) ? C18 C16 C15 C14 . . . . 179.0(6) ? C17 C16 C15 C14 . . . . -0.7(5) ? N4 C20 C19 C18 . . . . -0.1(8) ? O2 C23 C24 F1 . . . . -173.6(5) ? O1 C23 C24 F1 . . . . 7.5(6) ? O2 C23 C24 F2 . . . . 58.0(5) ? O1 C23 C24 F2 . . . . -120.9(4) ? O2 C23 C24 F3 . . . . -60.5(5) ? O1 C23 C24 F3 . . . . 120.5(4) ? C20 C19 C18 C16 . . . . -0.5(9) ? C17 C16 C18 C19 . . . . 0.6(8) ? C15 C16 C18 C19 . . . . -179.1(6) ? _shelx_res_file ; TITL gunnoe_jq_5fprhtfa_a.res in P-1 Gunnoe_jq_5fpRhTFA_sq.res created by SHELXL-2016/6 at 09:28:58 on 26-Mar-2018 REM Old TITL Gunnoe_jq_5fpRhTFA in P1 REM SHELXT solution in P-1 REM R1 0.102, Rweak 0.011, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C27 N5 O Rh CELL 0.71073 7.9741 12.0163 14.0689 76.587 77.576 80.26 ZERR 2 0.0006 0.0009 0.0011 0.001 0.001 0.001 LATT 1 SFAC C H F N O Rh UNIT 48 36 6 8 4 2 L.S. 5 0 27 PLAN 20 SIZE 0.17 0.181 0.212 TEMP -123.15 BOND $H CONF list 4 ABIN fmap 2 acta REM REM REM WGHT 0.051100 0.788600 FVAR 0.52519 RH1 6 0.371644 0.346813 0.267687 11.00000 0.01845 0.02702 = 0.02263 -0.00553 -0.00519 -0.00315 O1 5 0.332438 0.522221 0.212483 11.00000 0.03733 0.03585 = 0.03321 0.00263 0.00119 0.00366 N1 4 0.418270 0.369175 0.405498 11.00000 0.01863 0.02167 = 0.02140 -0.00637 -0.00132 -0.00585 N2 4 0.729520 0.349976 0.356968 11.00000 0.01822 0.02881 = 0.01753 -0.00494 -0.00041 -0.00336 N4 4 0.424342 0.175300 0.318634 11.00000 0.02918 0.02762 = 0.03469 -0.01192 0.00044 -0.00859 N3 4 0.735287 0.164899 0.260033 11.00000 0.02867 0.02642 = 0.03239 -0.00889 -0.00306 -0.00019 C13 1 0.753086 0.278815 0.204021 11.00000 0.01863 0.03311 = 0.02411 -0.00795 -0.00297 -0.00249 F2 3 0.192466 0.780733 0.253108 11.00000 0.19039 0.04691 = 0.05140 -0.01321 -0.02190 -0.00700 O2 5 0.080368 0.561448 0.312175 11.00000 0.03436 0.06074 = 0.06990 -0.02183 0.00802 -0.00207 C4 1 0.620656 0.346764 0.519644 11.00000 0.02099 0.02419 = 0.02150 -0.00497 -0.00179 -0.00521 C5 1 0.578496 0.355790 0.425502 11.00000 0.01766 0.01825 = 0.02073 -0.00461 -0.00116 -0.00455 C2 1 0.316657 0.369815 0.579646 11.00000 0.01906 0.03012 = 0.02705 -0.00934 0.00471 -0.00589 AFIX 43 H2 2 0.220229 0.375120 0.632191 11.00000 -1.20000 AFIX 0 C9 1 0.765598 0.480010 0.195753 11.00000 0.02157 0.03356 = 0.02613 -0.00535 0.00059 -0.00672 AFIX 43 H9 2 0.760018 0.542084 0.228071 11.00000 -1.20000 AFIX 0 C1 1 0.289965 0.376996 0.483723 11.00000 0.01699 0.02565 = 0.02889 -0.00959 -0.00029 -0.00481 AFIX 43 H1 2 0.174107 0.388083 0.473059 11.00000 -1.20000 AFIX 0 C8 1 0.746307 0.370102 0.251362 11.00000 0.01573 0.03179 = 0.01843 -0.00551 -0.00175 -0.00543 C6 1 0.805668 0.335354 0.505117 11.00000 0.02079 0.04097 = 0.02384 -0.00558 -0.00653 -0.00507 AFIX 43 H6 2 0.873117 0.326908 0.554978 11.00000 -1.20000 AFIX 0 C7 1 0.866539 0.338865 0.406847 11.00000 0.01612 0.04018 = 0.02614 -0.00782 -0.00351 -0.00293 AFIX 43 H7 2 0.985351 0.334397 0.376447 11.00000 -1.20000 AFIX 0 C3 1 0.483594 0.354929 0.598941 11.00000 0.02916 0.03168 = 0.01966 -0.00549 -0.00136 -0.00747 AFIX 43 H3 2 0.503536 0.350475 0.663982 11.00000 -1.20000 AFIX 0 C10 1 0.793085 0.499378 0.092778 11.00000 0.02965 0.04240 = 0.02733 0.00351 -0.00223 -0.01328 AFIX 43 H10 2 0.804154 0.574962 0.054495 11.00000 -1.20000 AFIX 0 C12 1 0.786709 0.298536 0.100594 11.00000 0.02925 0.04811 = 0.02558 -0.01450 -0.00182 -0.00739 AFIX 43 H12 2 0.797495 0.236334 0.067661 11.00000 -1.20000 AFIX 0 C23 1 0.203576 0.582738 0.245595 11.00000 0.03364 0.05250 = 0.02244 -0.00763 -0.00822 -0.00420 C17 1 0.586536 0.118816 0.308936 11.00000 0.03292 0.02373 = 0.03781 -0.01085 0.00035 -0.00252 C11 1 0.804305 0.408485 0.046108 11.00000 0.03339 0.06007 = 0.01878 -0.00549 0.00012 -0.01411 AFIX 43 H11 2 0.824400 0.421900 -0.024426 11.00000 -1.20000 AFIX 0 F1 3 0.318725 0.734275 0.117113 11.00000 0.23933 0.04771 = 0.08902 0.00372 0.06574 -0.01354 C21 1 0.377747 0.322472 0.123786 11.00000 0.03258 0.07286 = 0.02992 -0.02214 -0.00976 -0.00223 AFIX 23 H21A 2 0.400118 0.389407 0.068645 11.00000 -1.20000 H21B 2 0.437583 0.248027 0.107920 11.00000 -1.20000 AFIX 0 C22 1 0.208858 0.322098 0.177565 11.00000 0.02957 0.07831 = 0.03388 -0.01439 -0.01369 -0.01298 AFIX 23 H22A 2 0.161489 0.247415 0.195712 11.00000 -1.20000 H22B 2 0.124034 0.388756 0.156448 11.00000 -1.20000 AFIX 0 C20 1 0.298926 0.110432 0.369800 11.00000 0.04157 0.03508 = 0.06270 -0.01629 0.00842 -0.01687 AFIX 43 H20 2 0.182478 0.146251 0.377945 11.00000 -1.20000 AFIX 0 C14 1 0.872750 0.076145 0.266676 11.00000 0.03645 0.03921 = 0.06080 -0.01901 -0.00424 0.00962 AFIX 43 H14 2 0.990189 0.084342 0.237448 11.00000 -1.20000 AFIX 0 C16 1 0.631295 0.000515 0.348524 11.00000 0.05833 0.02256 = 0.07506 -0.00825 0.00610 -0.00030 C15 1 0.815216 -0.022456 0.320285 11.00000 0.05770 0.03236 = 0.09452 -0.01135 0.00065 0.01644 AFIX 43 H15 2 0.884088 -0.094381 0.336511 11.00000 -1.20000 AFIX 0 C19 1 0.331518 -0.006717 0.411421 11.00000 0.07148 0.03405 = 0.09845 -0.01333 0.02810 -0.02869 AFIX 43 H19 2 0.238444 -0.048497 0.446911 11.00000 -1.20000 AFIX 0 F3 3 0.057673 0.746905 0.151861 11.00000 0.23819 0.10690 = 0.16924 -0.00516 -0.14359 0.06416 C24 1 0.199281 0.712467 0.193178 11.00000 0.09846 0.05026 = 0.03125 -0.00419 -0.01351 0.02174 C18 1 0.498542 -0.061550 0.400973 11.00000 0.08982 0.02045 = 0.11731 -0.00375 0.02461 -0.01123 AFIX 43 H18 2 0.521945 -0.141044 0.429515 11.00000 -1.20000 AFIX 0 HKLF 4 REM gunnoe_jq_5fprhtfa_a.res in P-1 REM R1 = 0.0377 for 5310 Fo > 4sig(Fo) and 0.0514 for all 6354 data REM 307 parameters refined using 0 restraints END WGHT 0.0512 0.7893 REM Highest difference peak 1.186, deepest hole -0.828, 1-sigma level 0.087 Q1 1 0.3956 0.7459 0.1833 11.00000 0.05 1.19 Q2 1 0.2838 0.3438 0.3067 11.00000 0.05 0.85 Q3 1 0.1947 0.7565 0.1218 11.00000 0.05 0.60 Q4 1 0.4900 0.2853 0.2570 11.00000 0.05 0.55 Q5 1 0.0449 0.7775 0.2219 11.00000 0.05 0.48 Q6 1 0.4740 0.3789 0.2362 11.00000 0.05 0.47 Q7 1 0.2970 0.3093 0.2228 11.00000 0.05 0.47 Q8 1 0.2330 0.5338 0.2264 11.00000 0.05 0.46 Q9 1 0.7148 -0.0282 0.3261 11.00000 0.05 0.41 Q10 1 0.4002 0.3786 0.5778 11.00000 0.05 0.41 Q11 1 0.3416 0.3806 0.3537 11.00000 0.05 0.40 Q12 1 0.5243 -0.0788 0.4200 11.00000 0.05 0.40 Q13 1 0.4348 0.3944 0.3157 11.00000 0.05 0.39 Q14 1 0.4013 0.2982 0.3402 11.00000 0.05 0.39 Q15 1 0.3225 0.2578 0.3308 11.00000 0.05 0.38 Q16 1 0.7053 0.3508 0.5140 11.00000 0.05 0.38 Q17 1 0.8121 0.4738 0.1429 11.00000 0.05 0.37 Q18 1 0.5564 -0.0196 0.3465 11.00000 0.05 0.37 Q19 1 0.6421 0.3778 0.3804 11.00000 0.05 0.37 Q20 1 0.6036 0.3220 0.4821 11.00000 0.05 0.37 ; _shelx_res_checksum 94812 _shelx_hkl_file ; -1 0 0 3901.31 76.99 -1 0 0 3798.92 76.19 -1 0 0 3818.42 76.09 1 0 0 3829.12 76.59 1 0 0 3850.51 76.49 1 0 0 3865.71 76.49 1 0 0 3862.51 75.89 1 0 0 3844.72 76.09 -2 0 0 3788.52 76.49 -2 0 0 3780.12 78.19 -2 0 0 3767.52 76.29 2 0 0 3774.22 75.79 2 0 0 3838.32 77.29 2 0 0 3800.62 77.09 2 0 0 3829.92 77.19 2 0 0 3818.62 76.19 -3 0 0 229.28 8.40 -3 0 0 229.18 8.00 -3 0 0 231.88 10.90 3 0 0 240.18 10.00 3 0 0 227.98 7.30 3 0 0 237.08 7.90 3 0 0 239.28 9.40 3 0 0 246.88 9.50 -4 0 0 578.74 15.40 -4 0 0 572.34 16.00 -4 0 0 561.34 19.70 4 0 0 551.74 14.30 4 0 0 562.14 17.10 4 0 0 561.44 17.20 4 0 0 565.34 15.20 4 0 0 567.74 17.90 -5 0 0 698.33 23.50 -5 0 0 684.33 19.30 5 0 0 703.03 21.60 5 0 0 690.73 17.40 5 0 0 670.33 18.30 5 0 0 671.53 20.70 5 0 0 682.03 20.60 -6 0 0 10.70 8.40 -6 0 0 12.30 4.80 6 0 0 9.00 3.70 6 0 0 15.30 7.30 6 0 0 9.10 4.20 6 0 0 5.00 5.60 6 0 0 5.40 6.00 -7 0 0 259.07 19.80 -7 0 0 238.28 13.00 7 0 0 254.77 16.80 7 0 0 270.27 12.20 7 0 0 269.77 15.40 7 0 0 242.18 15.80 -8 0 0 235.48 20.80 -8 0 0 175.48 12.60 8 0 0 203.18 16.50 8 0 0 181.18 15.70 8 0 0 184.48 15.00 -9 0 0 80.09 15.70 9 0 0 50.59 11.00 9 0 0 26.50 11.10 9 0 0 70.59 11.60 -10 0 0 30.10 13.60 10 0 0 1.80 10.00 10 -1 0 53.29 12.40 -10 1 0 96.49 18.60 9 -1 0 78.89 12.70 9 -1 0 76.99 12.50 -9 1 0 68.89 17.00 8 -1 0 107.89 12.70 8 -1 0 88.39 9.20 8 -1 0 56.19 10.50 8 -1 0 98.49 12.30 -8 1 0 76.39 9.30 -8 1 0 102.89 16.80 7 -1 0 74.59 10.50 7 -1 0 82.19 8.60 7 -1 0 90.79 10.90 7 -1 0 106.39 11.10 -7 1 0 80.99 8.90 -7 1 0 75.89 13.40 6 -1 0 227.48 13.50 6 -1 0 226.48 11.00 6 -1 0 222.48 13.60 6 -1 0 217.58 14.30 -6 1 0 223.48 10.50 -6 1 0 229.18 11.90 -6 1 0 221.88 17.70 5 -1 0 1087.79 28.60 5 -1 0 1050.29 26.90 5 -1 0 1093.99 28.80 5 -1 0 1103.29 29.20 5 -1 0 1051.39 24.00 -5 1 0 1079.29 26.20 -5 1 0 1073.19 31.40 -5 1 0 1072.99 27.40 4 -1 0 220.18 9.20 4 -1 0 225.98 11.30 4 -1 0 197.08 6.60 4 -1 0 197.58 10.70 4 -1 0 216.38 10.20 -4 1 0 211.18 8.50 -4 1 0 217.98 9.30 3 -1 0 358.96 11.70 3 -1 0 338.07 11.30 3 -1 0 330.87 10.60 3 -1 0 328.77 8.40 3 -1 0 320.17 11.80 -3 1 0 342.17 12.90 -3 1 0 358.26 11.00 -3 1 0 338.07 10.00 2 -1 0 1206.58 27.40 2 -1 0 1174.88 26.40 2 -1 0 1214.08 26.60 2 -1 0 1202.68 26.80 -2 1 0 1242.28 26.70 -2 1 0 1196.58 26.00 -2 1 0 1222.58 28.20 1 -1 0 103.09 4.50 1 -1 0 106.89 4.90 1 -1 0 103.09 4.70 1 -1 0 97.79 2.80 1 -1 0 103.69 3.80 -1 1 0 101.89 2.70 -1 1 0 115.29 5.30 -1 1 0 106.09 4.10 0 -1 0 2420.56 45.40 0 -1 0 2360.86 45.40 0 -1 0 2431.06 45.60 0 1 0 2412.56 45.40 0 1 0 2057.29 45.40 0 1 0 2311.97 45.80 0 1 0 2057.49 45.60 -1 -1 0 291.57 7.30 -1 -1 0 278.77 8.30 1 1 0 290.47 7.50 1 1 0 291.47 7.40 1 1 0 284.17 6.70 1 1 0 292.87 8.10 -2 -1 0 6982.40 137.09 -2 -1 0 6701.53 134.99 2 1 0 6731.33 135.09 2 1 0 6773.22 133.99 2 1 0 6775.72 136.39 2 1 0 6773.32 135.19 2 1 0 6877.81 135.69 -3 -1 0 1932.51 41.10 -3 -1 0 1941.51 44.00 3 1 0 1932.81 41.50 3 1 0 1940.31 43.00 3 1 0 1940.91 42.10 3 1 0 1944.21 41.10 3 1 0 1893.21 39.90 -4 -1 0 40.30 4.70 -4 -1 0 69.79 8.40 4 1 0 36.70 5.30 4 1 0 38.40 5.80 4 1 0 26.80 3.50 4 1 0 33.70 6.40 4 1 0 34.20 4.20 -5 -1 0 62.79 8.60 -5 -1 0 57.29 5.80 5 1 0 51.29 6.80 5 1 0 47.90 4.70 5 1 0 52.79 6.30 5 1 0 66.69 8.20 5 1 0 54.19 5.30 -6 -1 0 116.39 8.60 -6 -1 0 112.59 12.20 6 1 0 108.39 7.60 6 1 0 116.39 9.60 6 1 0 112.69 9.90 6 1 0 109.49 7.20 6 1 0 122.79 11.50 -7 -1 0 252.47 12.60 -7 -1 0 286.47 19.50 7 1 0 289.37 16.70 7 1 0 280.37 15.10 7 1 0 233.88 17.40 7 1 0 270.77 13.70 -8 -1 0 31.50 11.40 -8 -1 0 17.30 6.40 8 1 0 20.80 8.00 8 1 0 17.80 9.90 8 1 0 12.80 8.60 -9 -1 0 21.60 12.20 9 1 0 22.60 9.80 9 1 0 18.20 8.00 9 1 0 2.40 10.40 -10 -1 0 56.99 14.30 10 1 0 41.70 22.40 10 1 0 33.20 11.90 10 -2 0 101.69 14.90 -10 2 0 94.29 19.60 9 -2 0 12.80 10.00 9 -2 0 33.70 10.70 -9 2 0 21.60 16.00 8 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-0.25 0.00 0 4 16 0.80 0.00 1 4 16 -0.45 0.00 2 4 16 -0.07 0.00 3 4 16 0.32 0.00 4 4 16 -0.60 0.00 5 4 16 0.39 0.00 6 4 16 0.03 0.00 7 4 16 0.06 0.00 -3 5 16 -0.67 0.00 -2 5 16 0.84 0.00 -1 5 16 0.05 0.00 0 5 16 0.40 0.00 1 5 16 -0.64 0.00 2 5 16 0.02 0.00 3 5 16 0.40 0.00 4 5 16 -0.37 0.00 5 5 16 0.28 0.00 6 5 16 0.10 0.00 7 5 16 -0.22 0.00 -2 6 16 0.58 0.00 -1 6 16 0.54 0.00 0 6 16 -0.39 0.00 1 6 16 -0.54 0.00 2 6 16 -0.16 0.00 3 6 16 0.34 0.00 4 6 16 0.22 0.00 5 6 16 -0.25 0.00 6 6 16 -0.01 0.00 7 6 16 -0.30 0.00 -2 7 16 0.66 0.00 -1 7 16 0.93 0.00 0 7 16 -1.21 0.00 1 7 16 -0.31 0.00 2 7 16 -0.56 0.00 3 7 16 0.57 0.00 4 7 16 0.35 0.00 5 7 16 -0.96 0.00 6 7 16 0.07 0.00 7 7 16 -0.22 0.00 -2 8 16 1.35 0.00 -1 8 16 0.39 0.00 0 8 16 -1.21 0.00 1 8 16 -0.27 0.00 2 8 16 -0.51 0.00 3 8 16 0.56 0.00 4 8 16 -0.04 0.00 5 8 16 -0.90 0.00 6 8 16 0.32 0.00 -1 9 16 -0.33 0.00 0 9 16 -0.31 0.00 1 9 16 -0.54 0.00 2 9 16 0.03 0.00 3 9 16 -0.04 0.00 4 9 16 0.07 0.00 5 9 16 -0.22 0.00 6 9 16 0.58 0.00 0 10 16 0.23 0.00 1 10 16 -0.72 0.00 2 10 16 0.45 0.00 3 10 16 -0.54 0.00 4 10 16 0.69 0.00 5 10 16 0.24 0.00 2 11 16 0.29 0.00 3 11 16 -0.43 0.00 4 11 16 0.87 0.00 1 -3 17 1.20 0.00 2 -3 17 -0.34 0.00 0 -2 17 -0.04 0.00 1 -2 17 0.31 0.00 2 -2 17 -0.43 0.00 3 -2 17 -0.11 0.00 4 -2 17 -0.21 0.00 -1 -1 17 -0.04 0.00 0 -1 17 -0.46 0.00 1 -1 17 -0.30 0.00 2 -1 17 -0.10 0.00 3 -1 17 -0.13 0.00 4 -1 17 0.28 0.00 5 -1 17 -0.05 0.00 -2 0 17 -0.38 0.00 -1 0 17 0.04 0.00 0 0 17 -0.80 0.00 1 0 17 -0.15 0.00 2 0 17 0.12 0.00 3 0 17 0.07 0.00 4 0 17 0.39 0.00 5 0 17 -0.30 0.00 -2 1 17 -0.54 0.00 -1 1 17 -0.11 0.00 0 1 17 -0.68 0.00 1 1 17 0.08 0.00 2 1 17 0.22 0.00 3 1 17 0.29 0.00 4 1 17 -0.15 0.00 5 1 17 -0.10 0.00 -2 2 17 -0.68 0.00 -1 2 17 -0.58 0.00 0 2 17 -0.14 0.00 1 2 17 0.12 0.00 2 2 17 0.40 0.00 3 2 17 0.14 0.00 4 2 17 -0.82 0.00 5 2 17 0.40 0.00 6 2 17 0.22 0.00 -2 3 17 -0.80 0.00 -1 3 17 -0.72 0.00 0 3 17 0.61 0.00 1 3 17 0.04 0.00 2 3 17 0.32 0.00 3 3 17 -0.08 0.00 4 3 17 -1.05 0.00 5 3 17 0.66 0.00 6 3 17 -0.06 0.00 -2 4 17 -0.30 0.00 -1 4 17 -0.29 0.00 0 4 17 1.00 0.00 1 4 17 -0.31 0.00 2 4 17 0.10 0.00 3 4 17 0.14 0.00 4 4 17 -1.02 0.00 5 4 17 0.66 0.00 6 4 17 -0.03 0.00 -2 5 17 0.51 0.00 -1 5 17 0.01 0.00 0 5 17 0.69 0.00 1 5 17 -0.73 0.00 2 5 17 0.27 0.00 3 5 17 0.27 0.00 4 5 17 -0.73 0.00 5 5 17 0.62 0.00 6 5 17 -0.04 0.00 -1 6 17 0.19 0.00 0 6 17 -0.01 0.00 1 6 17 -0.74 0.00 2 6 17 0.33 0.00 3 6 17 -0.03 0.00 4 6 17 0.14 0.00 5 6 17 0.03 0.00 6 6 17 -0.30 0.00 -1 7 17 0.63 0.00 0 7 17 -0.77 0.00 1 7 17 -0.47 0.00 2 7 17 -0.20 0.00 3 7 17 0.06 0.00 4 7 17 0.73 0.00 5 7 17 -1.09 0.00 6 7 17 -0.24 0.00 0 8 17 -1.18 0.00 1 8 17 -0.28 0.00 2 8 17 -0.55 0.00 3 8 17 0.53 0.00 4 8 17 0.27 0.00 5 8 17 -1.37 0.00 1 9 17 -0.33 0.00 2 9 17 -0.18 0.00 3 9 17 0.37 0.00 4 9 17 -0.15 0.00 1 0 18 -0.34 0.00 2 0 18 0.14 0.00 3 0 18 0.05 0.00 0 1 18 -0.33 0.00 1 1 18 0.02 0.00 2 1 18 0.24 0.00 3 1 18 0.22 0.00 4 1 18 0.17 0.00 0 2 18 0.03 0.00 1 2 18 0.13 0.00 2 2 18 0.43 0.00 3 2 18 0.11 0.00 4 2 18 -0.52 0.00 0 3 18 0.58 0.00 1 3 18 0.07 0.00 2 3 18 0.62 0.00 3 3 18 -0.35 0.00 4 3 18 -0.85 0.00 5 3 18 0.27 0.00 0 4 18 0.93 0.00 1 4 18 -0.14 0.00 2 4 18 0.50 0.00 3 4 18 -0.47 0.00 4 4 18 -0.74 0.00 5 4 18 0.47 0.00 0 5 18 0.75 0.00 1 5 18 -0.55 0.00 2 5 18 0.50 0.00 3 5 18 -0.24 0.00 4 5 18 -0.55 0.00 5 5 18 0.65 0.00 0 6 18 0.26 0.00 1 6 18 -0.77 0.00 2 6 18 0.65 0.00 3 6 18 -0.36 0.00 4 6 18 -0.06 0.00 1 7 18 -0.63 0.00 2 7 18 0.33 0.00 3 7 18 -0.45 0.00 4 7 18 0.58 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 30118) # 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 -0.031 0.000 0.000 239 49 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL gunnoe_jq_5fprhtfa_a.res in P-1 CELL 7.9741 12.0163 14.0689 76.59 77.58 80.26 SPGR P-1 # Solvent Accessible Volume = 237 # Electrons Found in S.A.V. = 48 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.500 1.000 0.000 ! 2.54 eA-3 C102 0.760 0.885 0.030 ! 1.73 eA-3 Q103 0.389 0.749 0.170 ! 1.52 eA-3 C104 0.662 0.847 0.124 ! 1.49 eA-3 C105 0.558 0.938 0.123 ! 1.42 eA-3 C106 0.789 0.953 0.044 ! 1.40 eA-3 C107 0.174 0.042-0.004 ! 1.36 eA-3 Q108 0.183 0.789 0.253 ! 1.34 eA-3 C109 0.653 0.017 0.091 ! 1.28 eA-3 Q110 0.193 0.721 0.171 ! 1.26 eA-3 C111 0.679 0.917 0.093 ! 1.23 eA-3 Q112 0.282 0.347 0.298 ! 1.14 eA-3 C113 0.311 0.039 0.059 ! 1.12 eA-3 Q114 0.334 0.720 0.094 ! 0.90 eA-3 Q115 0.031 0.715 0.160 ! 0.87 eA-3 Q116 0.530 0.915 0.423 ! 0.77 eA-3 Q117 0.820 0.049 0.260 ! 0.76 eA-3 Q118 0.329 0.319 0.252 ! 0.75 eA-3 Q119 0.160 0.750 0.128 ! 0.74 eA-3 Q120 0.358 0.515 0.228 ! 0.70 eA-3 Q121 0.723 0.220 0.229 ! 0.70 eA-3 Q122 0.481 0.391 0.232 ! 0.69 eA-3 Q123 0.721 0.311 0.380 ! 0.67 eA-3 Q124 0.210 0.612 0.223 ! 0.66 eA-3 Q125 0.852 0.952 0.327 ! 0.66 eA-3 Q126 0.411 0.339 0.436 ! 0.66 eA-3 C127 0.468 0.097 0.008 ! 0.65 eA-3 Q128 0.530 0.623 0.408 ! 0.64 eA-3 Q129 0.282 0.311 0.217 ! 0.62 eA-3 Q130 0.874 0.369 0.406 ! 0.61 eA-3 Q131 0.485 0.278 0.267 ! 0.60 eA-3 Q132 0.438 0.343 0.268 ! 0.60 eA-3 Q133 0.218 0.497 0.247 ! 0.59 eA-3 Q134 0.191 0.349 0.151 ! 0.59 eA-3 Q135 0.582 0.626 0.423 ! 0.58 eA-3 Q136 0.679 0.366 0.496 ! 0.58 eA-3 Q137 0.074 0.556 0.326 ! 0.58 eA-3 Q138 0.613 0.987 0.380 ! 0.57 eA-3 Q139 0.320 0.108 0.340 ! 0.57 eA-3 C140 0.341 0.982 0.114 ! 0.57 eA-3 Q141 0.570 0.984 0.347 ! 0.56 eA-3 Q142 0.500 0.142 0.320 ! 0.56 eA-3 Q143 0.749 0.299 0.102 ! 0.55 eA-3 Q144 0.409 0.971 0.400 ! 0.55 eA-3 Q145 0.768 0.281 0.180 ! 0.55 eA-3 Q146 0.895 0.106 0.251 ! 0.54 eA-3 C147 0.271 0.077 0.109 ! 0.54 eA-3 Q148 0.787 0.142 0.241 ! 0.54 eA-3 Q149 0.587 0.363 0.469 ! 0.53 eA-3 Q150 0.751 0.359 0.298 ! 0.53 eA-3 Q151 0.713 0.987 0.307 ! 0.52 eA-3 C152 0.156 0.074 0.100 ! 0.52 eA-3 Q153 0.316 0.269 0.315 ! 0.51 eA-3 Q154 0.754 0.496 0.202 ! 0.51 eA-3 Q155 0.410 0.303 0.326 ! 0.50 eA-3 ) ; _shelx_fab_checksum 78004