# 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_Ir-2 _database_code_depnum_ccdc_archive 'CCDC 888985' #TrackingRef 'CIF.cif' #============================================================================== # VALIDATION REPLY FORM _vrf_THETM01_ALERT_3_A ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.4165 RESPONSE: Low-resolution reflection data used, see _publ_section_ exptl_refinement ; _vrf_PLAT027_ALERT_3_A ; PROBLEM: _diffrn_reflns_theta_full (too) Low ............ 39.95 Deg. RESPONSE: Low-resolution reflection data used, see _publ_section_ exptl_refinement ; _vrf_PLAT027_ALERT_2_A ; PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 20 RESPONSE: Low-resolution reflection data used, see _publ_section_ exptl_refinement ; #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C90 H99 Cl6 F18 Ir6 N12 O9 P3' _chemical_formula_moiety 'C90 H99 Cl6 Ir6 N12 O9, 3(F6 P)' _chemical_formula_weight 3293.78 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3 c:H' _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_Int_Tables_number 161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X-Y,+Z 3 -X+Y,-X,+Z 4 -X+Y,+Y,1/2+Z 5 +X,+X-Y,1/2+Z 6 -Y,-X,1/2+Z 7 2/3+X,1/3+Y,1/3+Z 8 2/3-Y,1/3+X-Y,1/3+Z 9 2/3-X+Y,1/3-X,1/3+Z 10 2/3-X+Y,1/3+Y,5/6+Z 11 2/3+X,1/3+X-Y,5/6+Z 12 2/3-Y,1/3-X,5/6+Z 13 1/3+X,2/3+Y,2/3+Z 14 1/3-Y,2/3+X-Y,2/3+Z 15 1/3-X+Y,2/3-X,2/3+Z 16 1/3-X+Y,2/3+Y,1/6+Z 17 1/3+X,2/3+X-Y,1/6+Z 18 1/3-Y,2/3-X,1/6+Z #------------------------------------------------------------------------------ _cell_length_a 16.0783(6) _cell_length_b 16.0783(6) _cell_length_c 74.528(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _cell_volume 16685.1(15) _cell_formula_units_Z 6 _cell_measurement_reflns_used 29825 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 39.94 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description chip _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.967 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9396.00 _exptl_absorpt_coefficient_mu 16.017 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.049 _exptl_absorpt_correction_T_max 0.855 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 31593 _diffrn_reflns_av_R_equivalents 0.1684 _diffrn_reflns_theta_max 39.96 _diffrn_reflns_theta_full 39.95 _diffrn_measured_fraction_theta_max 1.047 _diffrn_measured_fraction_theta_full 1.051 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -60 _diffrn_reflns_limit_l_max 60 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2214 _reflns_number_gt 2016 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0965 _refine_ls_wR_factor_ref 0.2415 _refine_ls_number_restraints 198 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2214 _refine_ls_number_parameters 211 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1361P)^2^+1691.4005P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary vecmap _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_diff_density_max 3.390 _refine_diff_density_min -0.760 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1100 Friedel Pairs' _refine_ls_abs_structure_Flack 0.14(7) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.3639 0.7018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0727 0.0534 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ir Ir -4.7710 6.5667 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.2955 0.4335 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ir1 Ir 0.56495(17) 0.95342(15) 0.90372(7) 0.0933(11) Uani 1.0 18 d . . . Ir2 Ir 0.26115(19) 0.82176(18) 0.95819(8) 0.1018(12) Uani 1.0 18 d . . . O3 O 0.247(2) 0.683(2) 0.9602(4) 0.074(9) Uani 1.0 18 d U . . C1 C 0.6873(19) 1.0653(19) 0.9185(3) 0.109(10) Uiso 1.0 18 d GU . . C2 C 0.6485(18) 1.1107(18) 0.9083(3) 0.109(10) Uiso 1.0 18 d GU . . C3 C 0.6588(18) 1.0951(18) 0.8901(3) 0.106(9) Uiso 1.0 18 d GU . . C4 C 0.7040(18) 1.0402(18) 0.8891(3) 0.103(9) Uiso 1.0 18 d GU . . C5 C 0.7217(19) 1.0217(19) 0.9066(3) 0.109(9) Uiso 1.0 18 d GU . . C6 C 0.692(3) 1.064(3) 0.9391(3) 0.113(12) Uiso 1.0 18 d GU . . H6A H 0.7224 1.0269 0.9428 0.1350 Uiso 1.0 18 calc R . . H6B H 0.6263 1.0333 0.9440 0.1350 Uiso 1.0 18 calc R . . H6C H 0.7289 1.1295 0.9436 0.1350 Uiso 1.0 18 calc R . . C7 C 0.602(3) 1.168(3) 0.9157(4) 0.119(12) Uiso 1.0 18 d GU . . H7A H 0.6044 1.1676 0.9288 0.1423 Uiso 1.0 18 calc R . . H7B H 0.5356 1.1378 0.9116 0.1423 Uiso 1.0 18 calc R . . H7C H 0.6382 1.2340 0.9113 0.1423 Uiso 1.0 18 calc R . . C8 C 0.626(3) 1.132(3) 0.8740(4) 0.109(12) Uiso 1.0 18 d GU . . H8A H 0.6419 1.1112 0.8629 0.1303 Uiso 1.0 18 calc R . . H8B H 0.6592 1.2024 0.8744 0.1303 Uiso 1.0 18 calc R . . H8C H 0.5566 1.1063 0.8747 0.1303 Uiso 1.0 18 calc R . . C9 C 0.730(3) 1.006(3) 0.8718(4) 0.105(12) Uiso 1.0 18 d GU . . H9A H 0.7097 1.0287 0.8614 0.1254 Uiso 1.0 18 calc R . . H9B H 0.6969 0.9357 0.8717 0.1254 Uiso 1.0 18 calc R . . H9C H 0.7995 1.0319 0.8713 0.1254 Uiso 1.0 18 calc R . . C10 C 0.770(3) 0.964(3) 0.9120(4) 0.112(12) Uiso 1.0 18 d GU . . H10A H 0.7739 0.9616 0.9251 0.1345 Uiso 1.0 18 calc R . . H10B H 0.8354 0.9943 0.9070 0.1345 Uiso 1.0 18 calc R . . H10C H 0.7328 0.8981 0.9073 0.1345 Uiso 1.0 18 calc R . . N1 N 0.426(3) 0.881(3) 0.8907(3) 0.081(6) Uani 1.0 18 d DU . . N4 N 0.235(3) 0.755(3) 0.8800(3) 0.090(7) Uani 1.0 18 d DU . . C11 C 0.3540(19) 0.832(3) 0.9026(4) 0.080(6) Uani 1.0 18 d GDU . . C12 C 0.3726(16) 0.8655(17) 0.9202(5) 0.080(6) Uani 1.0 18 d GU . . N2 N 0.298(3) 0.8310(19) 0.9326(3) 0.080(6) Uani 1.0 18 d GU . . C13 C 0.2055(19) 0.763(2) 0.9275(4) 0.087(7) Uani 1.0 18 d GU . . N3 N 0.1870(16) 0.7302(18) 0.9099(5) 0.084(7) Uani 1.0 18 d GU . . C14 C 0.261(3) 0.765(3) 0.8974(3) 0.082(6) Uani 1.0 18 d GDU . . O1 O 0.458(3) 0.917(2) 0.9241(5) 0.088(7) Uani 1.0 18 d U . . O2 O 0.149(3) 0.738(3) 0.9378(5) 0.096(7) Uani 1.0 18 d U . . C15 C 0.304(2) 0.803(3) 0.8677(4) 0.093(7) Uani 1.0 18 d GDU . . C16 C 0.2843(14) 0.786(3) 0.8495(5) 0.098(8) Uani 1.0 18 d GU . . H16 H 0.2206 0.7423 0.8456 0.1171 Uiso 1.0 18 d . . . C17 C 0.357(3) 0.831(3) 0.8369(4) 0.099(8) Uani 1.0 18 d GDU . . C18 C 0.4505(19) 0.895(3) 0.8426(5) 0.103(8) Uani 1.0 18 d GDU . . C19 C 0.4706(15) 0.912(3) 0.8608(5) 0.096(8) Uani 1.0 18 d GU . . H19 H 0.5343 0.9557 0.8646 0.1148 Uiso 1.0 18 d . . . C20 C 0.398(3) 0.867(3) 0.8733(4) 0.090(7) Uani 1.0 18 d GDU . . Cl1 Cl 0.3300(15) 0.820(2) 0.8132(3) 0.189(10) Uani 1.0 18 d DU . . Cl2 Cl 0.5499(14) 0.9643(15) 0.8275(3) 0.184(10) Uani 1.0 18 d DU . . C21 C 0.235(3) 0.928(3) 0.9672(4) 0.165(12) Uiso 1.0 18 d GU . . C22 C 0.334(3) 0.965(3) 0.9651(4) 0.167(12) Uiso 1.0 18 d GU . . C23 C 0.362(3) 0.915(3) 0.9765(4) 0.170(12) Uiso 1.0 18 d GU . . C24 C 0.280(3) 0.846(3) 0.9856(4) 0.162(12) Uiso 1.0 18 d GU . . C25 C 0.202(3) 0.854(3) 0.9799(4) 0.166(12) Uiso 1.0 18 d GU . . C26 C 0.173(3) 0.962(3) 0.9573(6) 0.170(15) Uiso 1.0 18 d GU . . H26A H 0.1063 0.9235 0.9612 0.2036 Uiso 1.0 18 d . . . H26B H 0.1771 0.9541 0.9443 0.2036 Uiso 1.0 18 d . . . H26C H 0.1970 1.0297 0.9600 0.2036 Uiso 1.0 18 d . . . C27 C 0.400(3) 1.048(3) 0.9525(6) 0.170(15) Uiso 1.0 18 d GU . . H27A H 0.3624 1.0711 0.9460 0.2042 Uiso 1.0 18 d . . . H27B H 0.4302 1.0252 0.9438 0.2042 Uiso 1.0 18 d . . . H27C H 0.4501 1.1008 0.9595 0.2042 Uiso 1.0 18 d . . . C28 C 0.465(3) 0.932(4) 0.9786(6) 0.178(15) Uiso 1.0 18 d GU . . H28A H 0.4644 0.8863 0.9874 0.2134 Uiso 1.0 18 d . . . H28B H 0.5072 0.9975 0.9827 0.2134 Uiso 1.0 18 d . . . H28C H 0.4873 0.9219 0.9670 0.2134 Uiso 1.0 18 d . . . C29 C 0.277(4) 0.773(3) 0.9995(6) 0.163(15) Uiso 1.0 18 d GU . . H29A H 0.3421 0.7829 1.0011 0.1952 Uiso 1.0 18 d . . . H29B H 0.2341 0.7078 0.9953 0.1952 Uiso 1.0 18 d . . . H29C H 0.2541 0.7835 1.0110 0.1952 Uiso 1.0 18 d . . . C30 C 0.097(3) 0.792(3) 0.9863(6) 0.173(15) Uiso 1.0 18 d GU . . H30A H 0.0566 0.8125 0.9802 0.2071 Uiso 1.0 18 d . . . H30B H 0.0944 0.8001 0.9993 0.2071 Uiso 1.0 18 d . . . H30C H 0.0744 0.7244 0.9836 0.2071 Uiso 1.0 18 d . . . P1 P 0.3061(15) 1.0438(13) 0.8941(3) 0.186(7) Uiso 1.0 18 d GU . . F1 F 0.346(3) 1.1181(17) 0.9092(4) 0.178(10) Uiso 1.0 18 d GU . . F2 F 0.2122(17) 1.046(3) 0.8946(4) 0.190(10) Uiso 1.0 18 d GU . . F3 F 0.347(3) 1.1247(17) 0.8802(4) 0.193(10) Uiso 1.0 18 d GU . . F4 F 0.3999(18) 1.041(3) 0.8937(4) 0.199(11) Uiso 1.0 18 d GU . . F5 F 0.266(3) 0.9629(17) 0.9080(4) 0.183(11) Uiso 1.0 18 d GU . . F6 F 0.266(3) 0.9695(18) 0.8790(3) 0.187(10) Uiso 1.0 18 d GU . . 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 Ir1 0.0655(19) 0.0442(16) 0.148(3) 0.0109(15) 0.0163(16) -0.0040(15) Ir2 0.098(3) 0.080(2) 0.147(3) 0.0594(18) 0.0311(19) 0.0020(18) Cl1 0.136(16) 0.33(4) 0.135(11) 0.14(2) 0.021(10) 0.023(15) Cl2 0.124(14) 0.129(16) 0.165(15) -0.038(13) 0.065(13) 0.008(13) O1 0.061(12) 0.047(13) 0.154(13) 0.026(11) 0.033(12) 0.023(11) O2 0.063(13) 0.067(13) 0.161(14) 0.033(12) 0.040(12) 0.031(13) O3 0.078(13) 0.071(12) 0.077(12) 0.039(9) 0.002(9) -0.007(9) N1 0.061(11) 0.043(11) 0.146(11) 0.031(10) 0.033(10) 0.021(11) N2 0.055(12) 0.047(12) 0.151(12) 0.036(10) 0.029(10) 0.034(11) N3 0.055(11) 0.051(12) 0.150(12) 0.029(10) 0.028(10) 0.040(11) N4 0.062(11) 0.055(12) 0.147(11) 0.026(10) 0.028(10) 0.034(12) C11 0.056(11) 0.046(11) 0.149(11) 0.034(10) 0.030(10) 0.028(10) C12 0.057(11) 0.046(11) 0.149(11) 0.035(10) 0.030(10) 0.029(10) C13 0.056(12) 0.055(12) 0.154(12) 0.032(10) 0.034(11) 0.034(11) C14 0.056(11) 0.050(11) 0.148(11) 0.033(9) 0.027(10) 0.034(11) C15 0.065(11) 0.061(12) 0.145(11) 0.025(10) 0.031(10) 0.025(12) C16 0.068(11) 0.066(13) 0.145(11) 0.023(11) 0.032(10) 0.025(13) C17 0.073(11) 0.065(14) 0.143(11) 0.022(11) 0.033(10) 0.027(14) C18 0.073(11) 0.064(14) 0.148(11) 0.017(11) 0.039(10) 0.025(14) C19 0.069(11) 0.058(13) 0.148(11) 0.023(11) 0.036(10) 0.024(13) C20 0.065(11) 0.054(12) 0.146(11) 0.026(10) 0.033(10) 0.024(12) #============================================================================== _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'CrystalStructure (Rigaku, 2000-2010)' _computing_structure_solution 'PATTY (Beurskens, 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_publication_material 'CrystalStructure (Rigaku, 2000-2010)' _computing_molecular_graphics 'ORTEP (Johnson, 1976)' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ir1 O1 2.14(4) yes . . Ir1 N1 2.17(3) yes . . Ir1 N3 2.16(2) yes . 3_565 Ir1 C1 2.19(3) yes . . Ir1 C2 2.22(3) yes . . Ir1 C3 2.25(3) yes . . Ir1 C4 2.24(3) yes . . Ir1 C5 2.20(3) yes . . Ir2 O2 2.22(4) yes . . Ir2 O3 2.13(4) yes . . Ir2 N2 1.98(3) yes . . Ir2 C13 2.46(3) yes . . Ir2 C21 2.06(5) yes . . Ir2 C22 2.06(3) yes . . Ir2 C23 2.07(3) yes . . Ir2 C24 2.07(3) yes . . Ir2 C25 2.07(4) yes . . O1 C12 1.23(4) yes . . O2 C13 1.10(5) yes . . C1 C2 1.40 yes . . C1 C5 1.40 yes . . C1 C6 1.54 yes . . C2 C3 1.40 yes . . C2 C7 1.54 yes . . C3 C4 1.40 yes . . C3 C8 1.54 yes . . C4 C5 1.40 yes . . C4 C9 1.54 yes . . C5 C10 1.54 yes . . C11 C12 1.39 yes . . C11 C14 1.39 yes . . N2 C12 1.39 yes . . N2 C13 1.39 yes . . N3 C13 1.39 yes . . N3 C14 1.39 yes . . N1 C11 1.35(4) yes . . N1 C20 1.35(4) yes . . N4 C14 1.35(4) yes . . N4 C15 1.35(4) yes . . C15 C16 1.39 yes . . C15 C20 1.39 yes . . C16 C17 1.39 yes . . C17 C18 1.39 yes . . C18 C19 1.39 yes . . C19 C20 1.39 yes . . Cl1 C17 1.81(3) yes . . Cl2 C18 1.81(4) yes . . C21 C22 1.40 yes . . C21 C25 1.40 yes . . C21 C26 1.54 yes . . C22 C23 1.40 yes . . C22 C27 1.54 yes . . C23 C24 1.40 yes . . C23 C28 1.54 yes . . C24 C25 1.40 yes . . C24 C29 1.54 yes . . C25 C30 1.54 yes . . P1 F1 1.53 yes . . P1 F2 1.53 yes . . P1 F3 1.53 yes . . P1 F4 1.53 yes . . P1 F5 1.53 yes . . P1 F6 1.53 yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Ir1 N1 72.5(11) yes . . . O1 Ir1 N3 82.7(13) yes . . 3_565 O1 Ir1 C1 97.9(11) yes . . . O1 Ir1 C2 98.6(11) yes . . . O1 Ir1 C3 129.6(12) yes . . . O1 Ir1 C4 158.3(10) yes . . . O1 Ir1 C5 128.9(12) yes . . . N1 Ir1 N3 87.1(14) yes . . 3_565 N1 Ir1 C1 158.5(15) yes . . . N1 Ir1 C2 123.7(14) yes . . . N1 Ir1 C3 109.4(11) yes . . . N1 Ir1 C4 123.9(9) yes . . . N1 Ir1 C5 158.4(10) yes . . . N3 Ir1 C1 111.2(13) yes 3_565 . . N3 Ir1 C2 148.3(12) yes 3_565 . . N3 Ir1 C3 146.4(13) yes 3_565 . . N3 Ir1 C4 110.2(13) yes 3_565 . . N3 Ir1 C5 92.7(12) yes 3_565 . . C1 Ir1 C2 37.1(12) yes . . . C1 Ir1 C3 61.4(9) yes . . . C1 Ir1 C4 61.6(8) yes . . . C1 Ir1 C5 37.3(12) yes . . . C2 Ir1 C3 36.5(9) yes . . . C2 Ir1 C4 61.1(11) yes . . . C2 Ir1 C5 61.7(12) yes . . . C3 Ir1 C4 36.4(13) yes . . . C3 Ir1 C5 61.2(11) yes . . . C4 Ir1 C5 36.8(9) yes . . . O2 Ir2 O3 77.2(14) yes . . . O2 Ir2 N2 60.6(12) yes . . . O2 Ir2 C13 26.4(11) yes . . . O2 Ir2 C21 106.7(15) yes . . . O2 Ir2 C22 133.1(15) yes . . . O2 Ir2 C23 172.5(17) yes . . . O2 Ir2 C24 141.9(13) yes . . . O2 Ir2 C25 110.6(14) yes . . . O3 Ir2 N2 91.0(13) yes . . . O3 Ir2 C13 80.6(12) yes . . . O3 Ir2 C21 152.0(12) yes . . . O3 Ir2 C22 149.2(14) yes . . . O3 Ir2 C23 110.2(15) yes . . . O3 Ir2 C24 93.0(14) yes . . . O3 Ir2 C25 112.6(13) yes . . . N2 Ir2 C13 34.3(10) yes . . . N2 Ir2 C21 115.4(14) yes . . . N2 Ir2 C22 100.0(11) yes . . . N2 Ir2 C23 118.7(11) yes . . . N2 Ir2 C24 157.4(13) yes . . . N2 Ir2 C25 153.2(16) yes . . . C13 Ir2 C21 115.5(13) yes . . . C13 Ir2 C22 123.5(11) yes . . . C13 Ir2 C23 152.7(10) yes . . . C13 Ir2 C24 167.7(10) yes . . . C13 Ir2 C25 134.0(13) yes . . . C21 Ir2 C22 39.7(14) yes . . . C21 Ir2 C23 66.5(16) yes . . . C21 Ir2 C24 66.5(15) yes . . . C21 Ir2 C25 39.7(13) yes . . . C22 Ir2 C23 39.6(16) yes . . . C22 Ir2 C24 66.4(12) yes . . . C22 Ir2 C25 66.5(12) yes . . . C23 Ir2 C24 39.5(11) yes . . . C23 Ir2 C25 66.4(13) yes . . . C24 Ir2 C25 39.5(16) yes . . . Ir1 O1 C12 119(3) yes . . . Ir2 O2 C13 89(3) yes . . . Ir1 N1 C11 111.7(17) yes . . . Ir1 N1 C20 133(3) yes . . . C11 N1 C20 115(3) yes . . . Ir2 N2 C12 147(3) yes . . . Ir2 N2 C13 92.3(19) yes . . . C12 N2 C13 120.0 yes . . . Ir1 N3 C13 118.1(18) yes 2_665 . . Ir1 N3 C14 121(2) yes 2_665 . . C13 N3 C14 120.0 yes . . . C14 N4 C15 118(3) yes . . . Ir1 C1 C2 72.7(13) yes . . . Ir1 C1 C5 71.9(14) yes . . . Ir1 C1 C6 121.2(17) yes . . . C2 C1 C5 108.0 yes . . . C2 C1 C6 126.0 yes . . . C5 C1 C6 126.0 yes . . . Ir1 C2 C1 70.2(15) yes . . . Ir1 C2 C3 73.0(14) yes . . . Ir1 C2 C7 122.4(17) yes . . . C1 C2 C3 108.0 yes . . . C1 C2 C7 126.0 yes . . . C3 C2 C7 126.0 yes . . . Ir1 C3 C2 70.5(13) yes . . . Ir1 C3 C4 71.4(14) yes . . . Ir1 C3 C8 123.8(17) yes . . . C2 C3 C4 108.0 yes . . . C2 C3 C8 126.0 yes . . . C4 C3 C8 126.0 yes . . . Ir1 C4 C3 72.2(14) yes . . . Ir1 C4 C5 70.1(14) yes . . . Ir1 C4 C9 123.3(17) yes . . . C3 C4 C5 108.0 yes . . . C3 C4 C9 126.0 yes . . . C5 C4 C9 126.0 yes . . . Ir1 C5 C1 70.8(16) yes . . . Ir1 C5 C4 73.2(16) yes . . . Ir1 C5 C10 121.7(18) yes . . . C1 C5 C4 108.0 yes . . . C1 C5 C10 126.0 yes . . . C4 C5 C10 126.0 yes . . . N1 C11 C12 116(2) yes . . . N1 C11 C14 123(3) yes . . . C12 C11 C14 120.0 yes . . . O1 C12 N2 124(4) yes . . . O1 C12 C11 116(3) yes . . . N2 C12 C11 120.0 yes . . . Ir2 C13 O2 64(3) yes . . . Ir2 C13 N2 53.4(14) yes . . . Ir2 C13 N3 171(3) yes . . . O2 C13 N2 118(3) yes . . . O2 C13 N3 122(3) yes . . . N2 C13 N3 120.0 yes . . . N3 C14 N4 116(3) yes . . . N3 C14 C11 120.0 yes . . . N4 C14 C11 120(3) yes . . . N4 C15 C16 120(3) yes . . . N4 C15 C20 120(3) yes . . . C16 C15 C20 120.0 yes . . . C15 C16 C17 120.0 yes . . . Cl1 C17 C16 120(3) yes . . . Cl1 C17 C18 119(3) yes . . . C16 C17 C18 120.0 yes . . . Cl2 C18 C17 124(3) yes . . . Cl2 C18 C19 115.8(18) yes . . . C17 C18 C19 120.0 yes . . . C18 C19 C20 120.0 yes . . . N1 C20 C15 124(3) yes . . . N1 C20 C19 116(3) yes . . . C15 C20 C19 120.0 yes . . . Ir2 C21 C22 70(3) yes . . . Ir2 C21 C25 70(3) yes . . . Ir2 C21 C26 125(3) yes . . . C22 C21 C25 108.0 yes . . . C22 C21 C26 126.0 yes . . . C25 C21 C26 126.0 yes . . . Ir2 C22 C21 70.1(19) yes . . . Ir2 C22 C23 70.4(19) yes . . . Ir2 C22 C27 125(3) yes . . . C21 C22 C23 108.0 yes . . . C21 C22 C27 126.0 yes . . . C23 C22 C27 126.0 yes . . . Ir2 C23 C22 70.0(17) yes . . . Ir2 C23 C24 70.3(17) yes . . . Ir2 C23 C28 125(3) yes . . . C22 C23 C24 108.0 yes . . . C22 C23 C28 126.0 yes . . . C24 C23 C28 126.0 yes . . . Ir2 C24 C23 70.2(18) yes . . . Ir2 C24 C25 70.0(19) yes . . . Ir2 C24 C29 125(3) yes . . . C23 C24 C25 108.0 yes . . . C23 C24 C29 126.0 yes . . . C25 C24 C29 126.0 yes . . . Ir2 C25 C21 70(2) yes . . . Ir2 C25 C24 70(2) yes . . . Ir2 C25 C30 125(3) yes . . . C21 C25 C24 108.0 yes . . . C21 C25 C30 126.0 yes . . . C24 C25 C30 126.0 yes . . . F1 P1 F2 90.0 yes . . . F1 P1 F3 90.0 yes . . . F1 P1 F4 90.0 yes . . . F1 P1 F5 90.0 yes . . . F1 P1 F6 180.0 yes . . . F2 P1 F3 90.0 yes . . . F2 P1 F4 180.0 yes . . . F2 P1 F5 90.0 yes . . . F2 P1 F6 90.0 yes . . . F3 P1 F4 90.0 yes . . . F3 P1 F5 180.0 yes . . . F3 P1 F6 90.0 yes . . . F4 P1 F5 90.0 yes . . . F4 P1 F6 90.0 yes . . . F5 P1 F6 90.0 yes . . . #============================================================================== # SQUEEZE RESULTS # 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 0.000 0.000 -0.046 273 95 ' ' 2 0.000 0.000 0.115 32 5 ' ' 3 0.000 0.000 0.255 7 6 ' ' 4 0.000 0.000 0.454 273 95 ' ' 5 0.000 0.000 0.615 32 5 ' ' 6 0.000 0.000 0.755 7 6 ' ' 7 0.333 0.667 0.120 273 95 ' ' 8 0.333 0.667 0.620 273 95 ' ' 9 0.333 0.667 0.282 32 5 ' ' 10 0.333 0.667 0.782 32 5 ' ' 11 0.333 0.667 0.422 7 6 ' ' 12 0.333 0.667 0.922 7 6 ' ' 13 0.667 0.333 0.287 272 95 ' ' 14 0.667 0.333 0.787 272 95 ' ' 15 0.667 0.333 0.448 32 5 ' ' 16 0.667 0.333 0.948 32 5 ' ' 17 0.667 0.333 0.089 7 6 ' ' 18 0.667 0.333 0.589 7 6 ' ' _platon_squeeze_details ; ; #==============================================================================