# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_General _audit_creation_date 2007-06-21 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Masa-aki Haga' _publ_contact_author_email MHAGA@CHEM.CHUO-U.AC.JP _journal_coden_Cambridge 222 _publ_requested_journal 'Dalton Transactions' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Syntheses and Photophyscial Properties of Optical-active Blue-Phosphorescent Iridium Complexes Bearing Asymmetric Tridentate Ligand ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Masa-aki Haga' 'Misa Ashizawa' 'Takunori Harada' 'Katsuaki Kobayash' 'Reiko Kuroda' 'Fumio Okuda' 'Hisako Sato' 'Akihiko Yamagishi' #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. Larson, A. C. (1970), Crystallographic Computing, 291-294. ed F. R. Ahmed, Munksgaard, Copenhagen. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data___20070621 _database_code_depnum_ccdc_archive 'CCDC 699860' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H17 Cl F3 Ir N4 ' _chemical_formula_moiety 'C26 H17 Cl F3 Ir N4 ' _chemical_formula_weight 670.12 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.58(2) _cell_length_b 26.16(3) _cell_length_c 10.75(2) _cell_angle_alpha 90 _cell_angle_beta 112.47(2) _cell_angle_gamma 90 _cell_volume 2230(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 91 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 31.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description chip _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288.00 _exptl_absorpt_coefficient_mu 6.172 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.147 _exptl_absorpt_correction_T_max 0.539 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 20175 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_theta_max 31.70 _diffrn_measured_fraction_theta_max 0.894 _diffrn_reflns_theta_full 31.70 _diffrn_measured_fraction_theta_full 0.894 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6753 _reflns_number_gt 4898 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0432 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4938 _refine_ls_number_parameters 334 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.8860\s(Fo^2^)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 3.34 _refine_diff_density_min -2.49 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 20(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ir Ir -1.444 7.990 ; 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 Ir(1) Ir 0.79349(3) 0.117290(10) 0.17653(2) 0.01354(5) Uani 1.00 1 d . . . Cl(1) Cl 0.65044(19) 0.03620(6) 0.10359(16) 0.0218(3) Uani 1.00 1 d . . . F(1) F 0.9181(5) 0.07678(16) 0.6831(3) 0.0332(11) Uani 1.00 1 d . . . F(2) F 1.3248(4) 0.02345(16) 0.5212(4) 0.0400(12) Uani 1.00 1 d . . . F(3) F 1.1970(4) 0.27065(15) 0.4644(4) 0.0355(11) Uani 1.00 1 d . . . N(1) N 0.6354(6) 0.1320(2) 0.2746(5) 0.0182(12) Uani 1.00 1 d . . . N(2) N 0.9906(6) 0.08915(19) 0.1361(5) 0.0190(13) Uani 1.00 1 d . . . N(3) N 1.2138(6) 0.0408(2) 0.1915(6) 0.0263(15) Uani 1.00 1 d . . . N(4) N 0.6570(5) 0.15446(19) -0.0111(4) 0.0180(12) Uani 1.00 1 d . . . C(1) C 0.4797(7) 0.1511(2) 0.2166(6) 0.0204(14) Uani 1.00 1 d . . . C(2) C 0.3787(7) 0.1583(2) 0.2901(7) 0.0267(17) Uani 1.00 1 d . . . C(3) C 0.4406(8) 0.1449(2) 0.4243(7) 0.0299(18) Uani 1.00 1 d . . . C(4) C 0.6000(7) 0.1239(2) 0.4818(6) 0.0189(14) Uani 1.00 1 d . . . C(5) C 0.6981(7) 0.1175(2) 0.4074(6) 0.0213(15) Uani 1.00 1 d . . . C(6) C 0.9257(6) 0.0892(2) 0.3487(5) 0.0158(13) Uani 1.00 1 d . . . C(7) C 0.8661(7) 0.0935(2) 0.4530(5) 0.0178(14) Uani 1.00 1 d . . . C(8) C 0.9682(8) 0.0738(2) 0.5781(6) 0.0246(16) Uani 1.00 1 d . . . C(9) C 1.1212(8) 0.0507(2) 0.6017(6) 0.0256(16) Uani 1.00 1 d . . . C(10) C 1.1748(7) 0.0464(2) 0.4950(6) 0.0245(16) Uani 1.00 1 d . . . C(11) C 1.0820(7) 0.0643(2) 0.3663(6) 0.0190(14) Uani 1.00 1 d . . . C(12) C 1.1045(7) 0.0633(2) 0.2371(6) 0.0192(15) Uani 1.00 1 d . . . C(13) C 1.1685(8) 0.0533(2) 0.0579(6) 0.0258(17) Uani 1.00 1 d . . . C(14) C 1.0281(7) 0.0829(2) 0.0221(6) 0.0246(17) Uani 1.00 1 d . . . C(15) C 1.3617(8) 0.0085(2) 0.2652(7) 0.035(2) Uani 1.00 1 d . . . C(16) C 0.8966(6) 0.1870(2) 0.2152(5) 0.0162(14) Uani 1.00 1 d . . . C(17) C 1.0188(7) 0.2052(2) 0.3364(6) 0.0181(14) Uani 1.00 1 d . . . C(18) C 1.0766(7) 0.2547(2) 0.3452(6) 0.0247(16) Uani 1.00 1 d . . . C(19) C 1.0213(8) 0.2888(2) 0.2392(7) 0.0279(17) Uani 1.00 1 d . . . C(20) C 0.9027(7) 0.2720(2) 0.1198(6) 0.0254(16) Uani 1.00 1 d . . . C(21) C 0.8394(7) 0.2222(2) 0.1052(6) 0.0198(14) Uani 1.00 1 d . . . C(22) C 0.7085(7) 0.2029(2) -0.0206(6) 0.0183(14) Uani 1.00 1 d . . . C(23) C 0.6368(8) 0.2299(2) -0.1397(7) 0.0310(18) Uani 1.00 1 d . . . C(24) C 0.5089(9) 0.2090(3) -0.2478(7) 0.037(2) Uani 1.00 1 d . . . C(25) C 0.4521(8) 0.1598(2) -0.2352(6) 0.0300(17) Uani 1.00 1 d . . . C(26) C 0.5319(7) 0.1337(2) -0.1175(6) 0.0257(16) Uani 1.00 1 d . . . H(1) H 0.4375 0.1599 0.1238 0.024 Uiso 1.00 1 c R . . H(2) H 0.2687 0.1722 0.2484 0.033 Uiso 1.00 1 c R . . H(3) H 0.3744 0.1500 0.4766 0.040 Uiso 1.00 1 c R . . H(4) H 0.6422 0.1138 0.5737 0.024 Uiso 1.00 1 c R . . H(5) H 1.1885 0.0380 0.6885 0.028 Uiso 1.00 1 c R . . H(6) H 1.2251 0.0432 0.0012 0.034 Uiso 1.00 1 c R . . H(7) H 0.9668 0.0967 -0.0648 0.031 Uiso 1.00 1 c R . . H(8) H 1.4588 0.0295 0.3031 0.046 Uiso 1.00 1 c R . . H(9) H 1.3787 -0.0153 0.2048 0.046 Uiso 1.00 1 c R . . H(10) H 1.3428 -0.0094 0.3350 0.046 Uiso 1.00 1 c R . . H(11) H 1.0615 0.1833 0.4124 0.022 Uiso 1.00 1 c R . . H(12) H 1.0639 0.3227 0.2487 0.033 Uiso 1.00 1 c R . . H(13) H 0.8625 0.2948 0.0453 0.031 Uiso 1.00 1 c R . . H(14) H 0.6765 0.2633 -0.1466 0.034 Uiso 1.00 1 c R . . H(15) H 0.4597 0.2274 -0.3297 0.043 Uiso 1.00 1 c R . . H(16) H 0.3602 0.1449 -0.3068 0.032 Uiso 1.00 1 c R . . H(17) H 0.4978 0.0996 -0.1105 0.032 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.01204(11) 0.01541(11) 0.01482(11) 0.00092(10) 0.00697(8) -0.00023(11) Cl(1) 0.0209(7) 0.0213(7) 0.0264(7) -0.0045(5) 0.0126(6) -0.0061(6) F(1) 0.041(2) 0.043(2) 0.0194(19) -0.0066(19) 0.0154(18) 0.0018(18) F(2) 0.020(2) 0.050(2) 0.044(2) 0.0125(19) 0.0060(19) 0.020(2) F(3) 0.030(2) 0.032(2) 0.032(2) -0.0103(18) -0.0026(18) -0.0092(19) N(1) 0.015(2) 0.020(2) 0.024(2) -0.0019(19) 0.012(2) -0.008(2) N(2) 0.022(2) 0.016(2) 0.024(2) 0.004(2) 0.015(2) -0.001(2) N(3) 0.018(2) 0.024(2) 0.043(3) 0.005(2) 0.018(2) 0.003(2) N(4) 0.012(2) 0.025(2) 0.019(2) -0.000(2) 0.009(2) -0.001(2) C(1) 0.017(2) 0.021(3) 0.022(3) -0.000(2) 0.007(2) -0.004(2) C(2) 0.015(2) 0.027(3) 0.039(3) -0.003(2) 0.012(2) -0.008(3) C(3) 0.027(3) 0.037(4) 0.036(3) -0.008(3) 0.024(3) -0.013(3) C(4) 0.022(2) 0.019(3) 0.018(2) -0.007(2) 0.010(2) -0.000(2) C(5) 0.018(2) 0.026(3) 0.028(3) -0.004(2) 0.018(2) -0.003(2) C(6) 0.013(2) 0.015(2) 0.023(3) -0.003(2) 0.011(2) -0.001(2) C(7) 0.022(2) 0.015(2) 0.019(2) -0.005(2) 0.011(2) -0.001(2) C(8) 0.027(3) 0.029(3) 0.019(3) -0.010(2) 0.011(2) 0.001(2) C(9) 0.028(3) 0.021(3) 0.020(3) -0.003(2) 0.001(2) 0.001(2) C(10) 0.017(2) 0.020(3) 0.032(3) 0.001(2) 0.004(2) 0.006(2) C(11) 0.014(2) 0.017(2) 0.027(3) 0.003(2) 0.009(2) 0.004(2) C(12) 0.017(2) 0.016(2) 0.029(3) 0.002(2) 0.014(2) -0.001(2) C(13) 0.025(3) 0.028(3) 0.031(3) -0.003(2) 0.018(2) -0.006(3) C(14) 0.025(3) 0.029(3) 0.025(3) 0.001(2) 0.015(2) -0.003(2) C(15) 0.025(3) 0.037(4) 0.054(4) 0.006(3) 0.027(3) 0.015(3) C(16) 0.014(2) 0.017(2) 0.020(2) 0.008(2) 0.010(2) 0.004(2) C(17) 0.019(2) 0.016(2) 0.021(2) 0.001(2) 0.009(2) 0.004(2) C(18) 0.018(2) 0.025(3) 0.025(3) -0.002(2) 0.002(2) -0.002(2) C(19) 0.025(3) 0.017(3) 0.041(4) -0.003(2) 0.012(3) 0.001(2) C(20) 0.025(3) 0.024(3) 0.029(3) 0.002(2) 0.012(2) 0.006(2) C(21) 0.016(2) 0.020(3) 0.022(3) 0.006(2) 0.006(2) 0.002(2) C(22) 0.015(2) 0.023(3) 0.020(2) 0.004(2) 0.009(2) 0.003(2) C(23) 0.029(3) 0.027(3) 0.029(3) 0.004(2) 0.002(3) 0.012(3) C(24) 0.036(4) 0.048(4) 0.022(3) 0.005(3) 0.005(3) 0.012(3) C(25) 0.023(3) 0.037(4) 0.021(3) 0.004(3) -0.002(2) 0.001(3) C(26) 0.022(3) 0.033(3) 0.025(3) -0.003(2) 0.012(2) -0.001(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 Ir(1) Cl(1) 2.4262(15) yes . . Ir(1) N(1) 2.048(6) yes . . Ir(1) N(2) 2.038(5) yes . . Ir(1) N(4) 2.140(4) yes . . Ir(1) C(6) 1.909(5) yes . . Ir(1) C(16) 2.001(5) yes . . F(1) C(8) 1.355(9) yes . . F(2) C(10) 1.349(7) yes . . F(3) C(18) 1.368(6) yes . . N(1) C(1) 1.337(7) yes . . N(1) C(5) 1.372(8) yes . . N(2) C(12) 1.335(6) yes . . N(2) C(14) 1.390(10) yes . . N(3) C(12) 1.349(9) yes . . N(3) C(13) 1.377(9) yes . . N(3) C(15) 1.477(8) yes . . N(4) C(22) 1.358(8) yes . . N(4) C(26) 1.348(7) yes . . C(1) C(2) 1.391(11) yes . . C(2) C(3) 1.378(9) yes . . C(3) C(4) 1.382(8) yes . . C(4) C(5) 1.376(10) yes . . C(5) C(7) 1.473(8) yes . . C(6) C(7) 1.404(10) yes . . C(6) C(11) 1.438(8) yes . . C(7) C(8) 1.394(7) yes . . C(8) C(9) 1.379(9) yes . . C(9) C(10) 1.394(11) yes . . C(10) C(11) 1.387(8) yes . . C(11) C(12) 1.473(10) yes . . C(13) C(14) 1.358(9) yes . . C(16) C(17) 1.406(7) yes . . C(16) C(21) 1.428(8) yes . . C(17) C(18) 1.377(9) yes . . C(18) C(19) 1.381(9) yes . . C(19) C(20) 1.370(8) yes . . C(20) C(21) 1.399(9) yes . . C(21) C(22) 1.478(7) yes . . C(22) C(23) 1.384(8) yes . . C(23) C(24) 1.372(8) yes . . C(24) C(25) 1.399(10) yes . . C(25) C(26) 1.369(9) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(13) H(6) 0.950 no . . C(14) H(7) 0.950 no . . C(15) H(8) 0.950 no . . C(15) H(9) 0.950 no . . C(15) H(10) 0.950 no . . C(17) H(11) 0.950 no . . C(19) H(12) 0.950 no . . C(20) H(13) 0.950 no . . C(23) H(14) 0.950 no . . C(24) H(15) 0.950 no . . C(25) H(16) 0.950 no . . C(26) H(17) 0.950 no . . 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 Cl(1) Ir(1) N(1) 88.69(14) yes . . . Cl(1) Ir(1) N(2) 88.51(14) yes . . . Cl(1) Ir(1) N(4) 93.76(13) yes . . . Cl(1) Ir(1) C(6) 90.94(17) yes . . . Cl(1) Ir(1) C(16) 173.43(15) yes . . . N(1) Ir(1) N(2) 160.87(19) yes . . . N(1) Ir(1) N(4) 99.7(2) yes . . . N(1) Ir(1) C(6) 80.7(2) yes . . . N(1) Ir(1) C(16) 92.9(2) yes . . . N(2) Ir(1) N(4) 99.4(2) yes . . . N(2) Ir(1) C(6) 80.4(2) yes . . . N(2) Ir(1) C(16) 92.1(2) yes . . . N(4) Ir(1) C(6) 175.3(2) yes . . . N(4) Ir(1) C(16) 79.68(19) yes . . . C(6) Ir(1) C(16) 95.6(2) yes . . . Ir(1) N(1) C(1) 124.8(4) yes . . . Ir(1) N(1) C(5) 114.2(4) yes . . . C(1) N(1) C(5) 120.9(6) yes . . . Ir(1) N(2) C(12) 114.8(4) yes . . . Ir(1) N(2) C(14) 136.2(3) yes . . . C(12) N(2) C(14) 108.3(5) yes . . . C(12) N(3) C(13) 108.4(5) yes . . . C(12) N(3) C(15) 129.0(6) yes . . . C(13) N(3) C(15) 122.5(6) yes . . . Ir(1) N(4) C(22) 114.7(3) yes . . . Ir(1) N(4) C(26) 126.0(4) yes . . . C(22) N(4) C(26) 119.3(5) yes . . . N(1) C(1) C(2) 121.0(5) yes . . . C(1) C(2) C(3) 119.0(5) yes . . . C(2) C(3) C(4) 119.3(7) yes . . . C(3) C(4) C(5) 120.7(5) yes . . . N(1) C(5) C(4) 119.1(5) yes . . . N(1) C(5) C(7) 114.1(6) yes . . . C(4) C(5) C(7) 126.7(5) yes . . . Ir(1) C(6) C(7) 118.7(4) yes . . . Ir(1) C(6) C(11) 118.8(5) yes . . . C(7) C(6) C(11) 122.6(5) yes . . . C(5) C(7) C(6) 112.2(5) yes . . . C(5) C(7) C(8) 130.8(6) yes . . . C(6) C(7) C(8) 117.0(5) yes . . . F(1) C(8) C(7) 120.0(6) yes . . . F(1) C(8) C(9) 117.1(5) yes . . . C(7) C(8) C(9) 122.9(7) yes . . . C(8) C(9) C(10) 118.4(5) yes . . . F(2) C(10) C(9) 116.9(5) yes . . . F(2) C(10) C(11) 119.8(6) yes . . . C(9) C(10) C(11) 123.3(6) yes . . . C(6) C(11) C(10) 115.8(6) yes . . . C(6) C(11) C(12) 109.6(4) yes . . . C(10) C(11) C(12) 134.6(6) yes . . . N(2) C(12) N(3) 108.7(6) yes . . . N(2) C(12) C(11) 116.0(5) yes . . . N(3) C(12) C(11) 135.2(5) yes . . . N(3) C(13) C(14) 107.3(6) yes . . . N(2) C(14) C(13) 107.3(5) yes . . . Ir(1) C(16) C(17) 127.9(4) yes . . . Ir(1) C(16) C(21) 115.5(3) yes . . . C(17) C(16) C(21) 116.6(5) yes . . . C(16) C(17) C(18) 120.2(5) yes . . . F(3) C(18) C(17) 118.3(5) yes . . . F(3) C(18) C(19) 118.3(5) yes . . . C(17) C(18) C(19) 123.4(5) yes . . . C(18) C(19) C(20) 117.6(6) yes . . . C(19) C(20) C(21) 121.5(6) yes . . . C(16) C(21) C(20) 120.8(5) yes . . . C(16) C(21) C(22) 116.0(5) yes . . . C(20) C(21) C(22) 123.2(5) yes . . . N(4) C(22) C(21) 113.9(5) yes . . . N(4) C(22) C(23) 120.3(5) yes . . . C(21) C(22) C(23) 125.8(5) yes . . . C(22) C(23) C(24) 120.5(6) yes . . . C(23) C(24) C(25) 118.8(6) yes . . . C(24) C(25) C(26) 118.6(5) yes . . . N(4) C(26) C(25) 122.5(6) yes . . . N(1) C(1) H(1) 119.5 no . . . C(2) C(1) H(1) 119.5 no . . . C(1) C(2) H(2) 120.5 no . . . C(3) C(2) H(2) 120.5 no . . . C(2) C(3) H(3) 120.4 no . . . C(4) C(3) H(3) 120.4 no . . . C(3) C(4) H(4) 119.7 no . . . C(5) C(4) H(4) 119.7 no . . . C(8) C(9) H(5) 120.8 no . . . C(10) C(9) H(5) 120.8 no . . . N(3) C(13) H(6) 126.3 no . . . C(14) C(13) H(6) 126.3 no . . . N(2) C(14) H(7) 126.4 no . . . C(13) C(14) H(7) 126.4 no . . . N(3) C(15) H(8) 109.5 no . . . N(3) C(15) H(9) 109.5 no . . . N(3) C(15) H(10) 109.5 no . . . H(8) C(15) H(9) 109.5 no . . . H(8) C(15) H(10) 109.5 no . . . H(9) C(15) H(10) 109.5 no . . . C(16) C(17) H(11) 119.9 no . . . C(18) C(17) H(11) 119.9 no . . . C(18) C(19) H(12) 121.2 no . . . C(20) C(19) H(12) 121.2 no . . . C(19) C(20) H(13) 119.3 no . . . C(21) C(20) H(13) 119.3 no . . . C(22) C(23) H(14) 119.7 no . . . C(24) C(23) H(14) 119.7 no . . . C(23) C(24) H(15) 120.6 no . . . C(25) C(24) H(15) 120.6 no . . . C(24) C(25) H(16) 120.7 no . . . C(26) C(25) H(16) 120.7 no . . . N(4) C(26) H(17) 118.7 no . . . C(25) C(26) H(17) 118.7 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Ir(1) N(1) C(1) -82.8(4) ? . . . . Cl(1) Ir(1) N(1) C(5) 93.3(4) ? . . . . Cl(1) Ir(1) N(2) C(12) -87.1(3) ? . . . . Cl(1) Ir(1) N(2) C(14) 80.9(5) ? . . . . Cl(1) Ir(1) N(4) C(22) -174.8(4) ? . . . . Cl(1) Ir(1) N(4) C(26) 3.4(5) ? . . . . Cl(1) Ir(1) C(6) C(7) -91.8(4) ? . . . . Cl(1) Ir(1) C(6) C(11) 88.1(4) ? . . . . Cl(1) Ir(1) C(16) C(17) -178.6(13) ? . . . . Cl(1) Ir(1) C(16) C(21) 0.7(18) ? . . . . N(1) Ir(1) N(2) C(12) -5.4(8) ? . . . . N(1) Ir(1) N(2) C(14) 162.5(5) ? . . . . N(2) Ir(1) N(1) C(1) -164.5(5) ? . . . . N(2) Ir(1) N(1) C(5) 11.7(8) ? . . . . N(1) Ir(1) N(4) C(22) 95.9(4) ? . . . . N(1) Ir(1) N(4) C(26) -85.9(6) ? . . . . N(4) Ir(1) N(1) C(1) 10.8(5) ? . . . . N(4) Ir(1) N(1) C(5) -173.1(4) ? . . . . N(1) Ir(1) C(6) C(7) -3.3(4) ? . . . . N(1) Ir(1) C(6) C(11) 176.6(4) ? . . . . C(6) Ir(1) N(1) C(1) -174.0(5) ? . . . . C(6) Ir(1) N(1) C(5) 2.1(4) ? . . . . N(1) Ir(1) C(16) C(17) 77.9(6) ? . . . . N(1) Ir(1) C(16) C(21) -102.7(5) ? . . . . C(16) Ir(1) N(1) C(1) 90.8(5) ? . . . . C(16) Ir(1) N(1) C(5) -93.1(4) ? . . . . N(2) Ir(1) N(4) C(22) -85.7(4) ? . . . . N(2) Ir(1) N(4) C(26) 92.5(6) ? . . . . N(4) Ir(1) N(2) C(12) 179.4(3) ? . . . . N(4) Ir(1) N(2) C(14) -12.7(6) ? . . . . N(2) Ir(1) C(6) C(7) 179.9(3) ? . . . . N(2) Ir(1) C(6) C(11) -0.3(4) ? . . . . C(6) Ir(1) N(2) C(12) 4.1(4) ? . . . . C(6) Ir(1) N(2) C(14) 172.1(6) ? . . . . N(2) Ir(1) C(16) C(17) -83.6(6) ? . . . . N(2) Ir(1) C(16) C(21) 95.8(5) ? . . . . C(16) Ir(1) N(2) C(12) 99.5(4) ? . . . . C(16) Ir(1) N(2) C(14) -92.6(6) ? . . . . N(4) Ir(1) C(6) C(7) 92(3) ? . . . . N(4) Ir(1) C(6) C(11) -88(3) ? . . . . C(6) Ir(1) N(4) C(22) 1(2) ? . . . . C(6) Ir(1) N(4) C(26) 179(2) ? . . . . N(4) Ir(1) C(16) C(17) 177.3(6) ? . . . . N(4) Ir(1) C(16) C(21) -3.4(5) ? . . . . C(16) Ir(1) N(4) C(22) 4.8(4) ? . . . . C(16) Ir(1) N(4) C(26) -177.1(6) ? . . . . C(6) Ir(1) C(16) C(17) -3.0(6) ? . . . . C(6) Ir(1) C(16) C(21) 176.4(5) ? . . . . C(16) Ir(1) C(6) C(7) 88.7(4) ? . . . . C(16) Ir(1) C(6) C(11) -91.4(4) ? . . . . Ir(1) N(1) C(1) C(2) 177.9(4) ? . . . . Ir(1) N(1) C(5) C(4) -177.8(4) ? . . . . Ir(1) N(1) C(5) C(7) -0.7(6) ? . . . . C(1) N(1) C(5) C(4) -1.5(8) ? . . . . C(1) N(1) C(5) C(7) 175.6(5) ? . . . . C(5) N(1) C(1) C(2) 2.0(9) ? . . . . Ir(1) N(2) C(12) N(3) 171.3(3) ? . . . . Ir(1) N(2) C(12) C(11) -7.1(6) ? . . . . Ir(1) N(2) C(14) C(13) -169.4(4) ? . . . . C(12) N(2) C(14) C(13) -0.9(6) ? . . . . C(14) N(2) C(12) N(3) 0.1(4) ? . . . . C(14) N(2) C(12) C(11) -178.3(5) ? . . . . C(12) N(3) C(13) C(14) -1.3(7) ? . . . . C(13) N(3) C(12) N(2) 0.8(6) ? . . . . C(13) N(3) C(12) C(11) 178.7(6) ? . . . . C(15) N(3) C(12) N(2) 179.6(5) ? . . . . C(15) N(3) C(12) C(11) -2.5(11) ? . . . . C(15) N(3) C(13) C(14) 179.8(4) ? . . . . Ir(1) N(4) C(22) C(21) -5.0(7) ? . . . . Ir(1) N(4) C(22) C(23) 176.3(5) ? . . . . Ir(1) N(4) C(26) C(25) -179.0(5) ? . . . . C(22) N(4) C(26) C(25) -0.9(11) ? . . . . C(26) N(4) C(22) C(21) 176.7(6) ? . . . . C(26) N(4) C(22) C(23) -2.0(10) ? . . . . N(1) C(1) C(2) C(3) -0.7(9) ? . . . . C(1) C(2) C(3) C(4) -1.1(9) ? . . . . C(2) C(3) C(4) C(5) 1.5(9) ? . . . . C(3) C(4) C(5) N(1) -0.3(7) ? . . . . C(3) C(4) C(5) C(7) -176.9(6) ? . . . . N(1) C(5) C(7) C(6) -1.8(7) ? . . . . N(1) C(5) C(7) C(8) -179.3(6) ? . . . . C(4) C(5) C(7) C(6) 175.0(5) ? . . . . C(4) C(5) C(7) C(8) -2.5(10) ? . . . . Ir(1) C(6) C(7) C(5) 3.7(6) ? . . . . Ir(1) C(6) C(7) C(8) -178.3(4) ? . . . . Ir(1) C(6) C(11) C(10) 177.8(4) ? . . . . Ir(1) C(6) C(11) C(12) -3.1(6) ? . . . . C(7) C(6) C(11) C(10) -2.4(8) ? . . . . C(7) C(6) C(11) C(12) 176.7(5) ? . . . . C(11) C(6) C(7) C(5) -176.1(5) ? . . . . C(11) C(6) C(7) C(8) 1.8(8) ? . . . . C(5) C(7) C(8) F(1) -2.5(10) ? . . . . C(5) C(7) C(8) C(9) 177.3(6) ? . . . . C(6) C(7) C(8) F(1) 180.0(5) ? . . . . C(6) C(7) C(8) C(9) -0.2(7) ? . . . . F(1) C(8) C(9) C(10) 179.0(5) ? . . . . C(7) C(8) C(9) C(10) -0.8(9) ? . . . . C(8) C(9) C(10) F(2) -179.9(4) ? . . . . C(8) C(9) C(10) C(11) 0.2(7) ? . . . . F(2) C(10) C(11) C(6) -178.6(5) ? . . . . F(2) C(10) C(11) C(12) 2.6(10) ? . . . . C(9) C(10) C(11) C(6) 1.3(8) ? . . . . C(9) C(10) C(11) C(12) -177.4(6) ? . . . . C(6) C(11) C(12) N(2) 6.6(7) ? . . . . C(6) C(11) C(12) N(3) -171.3(6) ? . . . . C(10) C(11) C(12) N(2) -174.6(6) ? . . . . C(10) C(11) C(12) N(3) 7.6(12) ? . . . . N(3) C(13) C(14) N(2) 1.4(7) ? . . . . Ir(1) C(16) C(17) C(18) 179.8(5) ? . . . . Ir(1) C(16) C(21) C(20) -179.8(4) ? . . . . Ir(1) C(16) C(21) C(22) 1.8(8) ? . . . . C(17) C(16) C(21) C(20) -0.4(9) ? . . . . C(17) C(16) C(21) C(22) -178.8(6) ? . . . . C(21) C(16) C(17) C(18) 0.4(9) ? . . . . C(16) C(17) C(18) F(3) -179.2(6) ? . . . . C(16) C(17) C(18) C(19) -0.3(9) ? . . . . F(3) C(18) C(19) C(20) 178.9(6) ? . . . . C(17) C(18) C(19) C(20) 0.0(10) ? . . . . C(18) C(19) C(20) C(21) 0.0(11) ? . . . . C(19) C(20) C(21) C(16) 0.2(8) ? . . . . C(19) C(20) C(21) C(22) 178.5(7) ? . . . . C(16) C(21) C(22) N(4) 2.3(9) ? . . . . C(16) C(21) C(22) C(23) -179.1(7) ? . . . . C(20) C(21) C(22) N(4) -176.1(6) ? . . . . C(20) C(21) C(22) C(23) 2.5(12) ? . . . . N(4) C(22) C(23) C(24) 2.4(11) ? . . . . C(21) C(22) C(23) C(24) -176.1(7) ? . . . . C(22) C(23) C(24) C(25) 0.2(9) ? . . . . C(23) C(24) C(25) C(26) -3.0(12) ? . . . . C(24) C(25) C(26) N(4) 3.5(12) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) Cl(1) 3.2893(19) ? . 3_655 F(1) F(2) 3.542(5) ? . 3_756 F(1) C(14) 3.400(7) ? . 1_556 F(1) C(15) 3.476(9) ? . 3_756 F(2) F(1) 3.542(5) ? . 3_756 F(2) F(2) 3.436(6) ? . 3_856 F(2) C(3) 3.600(8) ? . 1_655 F(2) C(7) 3.532(7) ? . 3_756 F(2) C(8) 3.448(7) ? . 3_756 F(2) C(15) 2.913(7) ? . 3_856 F(3) C(1) 3.521(6) ? . 4_655 N(2) C(2) 3.591(7) ? . 1_655 N(3) C(2) 3.382(8) ? . 1_655 C(1) F(3) 3.521(6) ? . 4_454 C(1) C(23) 3.507(9) ? . 4_555 C(2) N(2) 3.591(7) ? . 1_455 C(2) N(3) 3.382(8) ? . 1_455 C(2) C(12) 3.319(8) ? . 1_455 C(2) C(17) 3.532(10) ? . 1_455 C(2) C(23) 3.571(9) ? . 4_555 C(3) F(2) 3.600(8) ? . 1_455 C(3) C(11) 3.583(9) ? . 1_455 C(3) C(12) 3.534(8) ? . 1_455 C(7) F(2) 3.532(7) ? . 3_756 C(8) F(2) 3.448(7) ? . 3_756 C(8) C(10) 3.357(8) ? . 3_756 C(9) C(9) 3.558(8) ? . 3_756 C(9) C(10) 3.458(8) ? . 3_756 C(9) C(11) 3.559(9) ? . 3_756 C(10) C(8) 3.357(8) ? . 3_756 C(10) C(9) 3.458(8) ? . 3_756 C(11) C(3) 3.583(9) ? . 1_655 C(11) C(9) 3.559(9) ? . 3_756 C(12) C(2) 3.319(8) ? . 1_655 C(12) C(3) 3.534(8) ? . 1_655 C(14) F(1) 3.400(7) ? . 1_554 C(15) F(1) 3.476(9) ? . 3_756 C(15) F(2) 2.913(7) ? . 3_856 C(17) C(2) 3.532(10) ? . 1_655 C(17) C(20) 3.598(10) ? . 4_555 C(20) C(17) 3.598(10) ? . 4_554 C(23) C(1) 3.507(9) ? . 4_554 C(23) C(2) 3.571(9) ? . 4_554 Cl(1) H(5) 2.882 ? . 3_756 Cl(1) H(6) 3.392 ? . 1_455 Cl(1) H(6) 2.765 ? . 3_755 Cl(1) H(8) 3.167 ? . 1_455 Cl(1) H(9) 3.222 ? . 1_455 Cl(1) H(9) 3.274 ? . 3_755 F(1) H(6) 3.538 ? . 1_556 F(1) H(7) 2.631 ? . 1_556 F(1) H(9) 3.588 ? . 3_756 F(1) H(10) 2.798 ? . 3_756 F(1) H(12) 2.881 ? . 4_555 F(2) H(3) 3.396 ? . 1_655 F(2) H(4) 3.487 ? . 1_655 F(2) H(8) 2.501 ? . 3_856 F(2) H(9) 3.076 ? . 3_856 F(2) H(10) 2.701 ? . 3_856 F(3) H(1) 2.792 ? . 4_655 F(3) H(2) 3.239 ? . 4_655 F(3) H(3) 3.484 ? . 1_655 F(3) H(15) 2.728 ? . 1_656 N(1) H(8) 3.151 ? . 1_455 N(1) H(13) 3.406 ? . 4_555 N(1) H(14) 2.850 ? . 4_555 N(2) H(2) 3.111 ? . 1_655 N(3) H(2) 3.494 ? . 1_655 C(1) H(8) 3.338 ? . 1_455 C(1) H(14) 2.852 ? . 4_555 C(1) H(15) 3.211 ? . 4_555 C(2) H(8) 3.431 ? . 1_455 C(2) H(11) 3.508 ? . 1_455 C(2) H(14) 3.142 ? . 4_555 C(2) H(15) 3.429 ? . 4_555 C(3) H(8) 3.315 ? . 1_455 C(3) H(11) 3.361 ? . 1_455 C(3) H(14) 3.410 ? . 4_555 C(3) H(15) 3.369 ? . 1_556 C(3) H(16) 3.217 ? . 1_556 C(4) H(8) 3.079 ? . 1_455 C(4) H(10) 3.515 ? . 3_756 C(4) H(13) 2.982 ? . 4_555 C(4) H(14) 3.426 ? . 4_555 C(5) H(8) 3.001 ? . 1_455 C(5) H(13) 2.804 ? . 4_555 C(5) H(14) 3.166 ? . 4_555 C(6) H(5) 3.448 ? . 3_756 C(7) H(13) 3.090 ? . 4_555 C(8) H(10) 3.570 ? . 3_756 C(8) H(12) 3.195 ? . 4_555 C(8) H(13) 3.539 ? . 4_555 C(9) H(16) 3.116 ? . 1_656 C(10) H(3) 3.254 ? . 1_655 C(10) H(16) 3.336 ? . 1_656 C(11) H(3) 3.234 ? . 1_655 C(11) H(5) 3.442 ? . 3_756 C(12) H(2) 3.161 ? . 1_655 C(12) H(3) 3.547 ? . 1_655 C(13) H(1) 3.515 ? . 1_655 C(14) H(2) 3.436 ? . 1_655 C(16) H(2) 3.099 ? . 1_655 C(16) H(14) 3.100 ? . 4_555 C(17) H(2) 2.791 ? . 1_655 C(17) H(3) 3.187 ? . 1_655 C(17) H(13) 3.024 ? . 4_555 C(17) H(14) 3.124 ? . 4_555 C(18) H(2) 3.125 ? . 1_655 C(18) H(13) 3.564 ? . 4_555 C(18) H(14) 3.501 ? . 4_555 C(19) H(16) 3.580 ? . 4_655 C(20) H(11) 3.243 ? . 4_554 C(21) H(14) 3.474 ? . 4_555 C(24) H(3) 3.141 ? . 1_554 C(24) H(4) 3.586 ? . 1_554 C(25) H(3) 2.919 ? . 1_554 C(25) H(4) 3.300 ? . 1_554 C(25) H(12) 3.302 ? . 4_454 C(26) H(9) 3.408 ? . 3_755 H(1) F(3) 2.792 ? . 4_454 H(1) C(13) 3.515 ? . 1_455 H(1) H(6) 3.541 ? . 1_455 H(1) H(14) 3.235 ? . 4_555 H(1) H(15) 2.983 ? . 4_555 H(2) F(3) 3.239 ? . 4_454 H(2) N(2) 3.111 ? . 1_455 H(2) N(3) 3.494 ? . 1_455 H(2) C(12) 3.161 ? . 1_455 H(2) C(14) 3.436 ? . 1_455 H(2) C(16) 3.099 ? . 1_455 H(2) C(17) 2.791 ? . 1_455 H(2) C(18) 3.125 ? . 1_455 H(2) H(11) 2.958 ? . 1_455 H(2) H(15) 3.366 ? . 4_555 H(3) F(2) 3.396 ? . 1_455 H(3) F(3) 3.484 ? . 1_455 H(3) C(10) 3.254 ? . 1_455 H(3) C(11) 3.234 ? . 1_455 H(3) C(12) 3.547 ? . 1_455 H(3) C(17) 3.187 ? . 1_455 H(3) C(24) 3.141 ? . 1_556 H(3) C(25) 2.919 ? . 1_556 H(3) H(11) 2.651 ? . 1_455 H(3) H(15) 2.794 ? . 1_556 H(3) H(16) 2.380 ? . 1_556 H(4) F(2) 3.487 ? . 1_455 H(4) C(24) 3.586 ? . 1_556 H(4) C(25) 3.300 ? . 1_556 H(4) H(8) 3.508 ? . 1_455 H(4) H(9) 3.560 ? . 3_756 H(4) H(10) 2.890 ? . 3_756 H(4) H(13) 3.134 ? . 4_555 H(4) H(16) 3.247 ? . 1_556 H(5) Cl(1) 2.882 ? . 3_756 H(5) C(6) 3.448 ? . 3_756 H(5) C(11) 3.442 ? . 3_756 H(5) H(6) 3.257 ? . 1_556 H(5) H(8) 3.476 ? . 3_856 H(5) H(9) 3.495 ? . 3_856 H(5) H(16) 3.154 ? . 1_656 H(5) H(17) 3.152 ? . 1_656 H(6) Cl(1) 3.392 ? . 1_655 H(6) Cl(1) 2.765 ? . 3_755 H(6) F(1) 3.538 ? . 1_554 H(6) H(1) 3.541 ? . 1_655 H(6) H(5) 3.257 ? . 1_554 H(6) H(17) 3.354 ? . 1_655 H(7) F(1) 2.631 ? . 1_554 H(7) H(9) 3.491 ? . 3_755 H(7) H(12) 3.230 ? . 4_554 H(8) Cl(1) 3.167 ? . 1_655 H(8) F(2) 2.501 ? . 3_856 H(8) N(1) 3.151 ? . 1_655 H(8) C(1) 3.338 ? . 1_655 H(8) C(2) 3.431 ? . 1_655 H(8) C(3) 3.315 ? . 1_655 H(8) C(4) 3.079 ? . 1_655 H(8) C(5) 3.001 ? . 1_655 H(8) H(4) 3.508 ? . 1_655 H(8) H(5) 3.476 ? . 3_856 H(9) Cl(1) 3.222 ? . 1_655 H(9) Cl(1) 3.274 ? . 3_755 H(9) F(1) 3.588 ? . 3_756 H(9) F(2) 3.076 ? . 3_856 H(9) C(26) 3.408 ? . 3_755 H(9) H(4) 3.560 ? . 3_756 H(9) H(5) 3.495 ? . 3_856 H(9) H(7) 3.491 ? . 3_755 H(9) H(17) 2.800 ? . 3_755 H(10) F(1) 2.798 ? . 3_756 H(10) F(2) 2.701 ? . 3_856 H(10) C(4) 3.515 ? . 3_756 H(10) C(8) 3.570 ? . 3_756 H(10) H(4) 2.890 ? . 3_756 H(10) H(10) 3.575 ? . 3_856 H(11) C(2) 3.508 ? . 1_655 H(11) C(3) 3.361 ? . 1_655 H(11) C(20) 3.243 ? . 4_555 H(11) H(2) 2.958 ? . 1_655 H(11) H(3) 2.651 ? . 1_655 H(11) H(13) 2.675 ? . 4_555 H(11) H(14) 3.417 ? . 4_555 H(11) H(16) 3.282 ? . 1_656 H(12) F(1) 2.881 ? . 4_554 H(12) C(8) 3.195 ? . 4_554 H(12) C(25) 3.302 ? . 4_655 H(12) H(7) 3.230 ? . 4_555 H(12) H(16) 2.950 ? . 4_655 H(13) N(1) 3.406 ? . 4_554 H(13) C(4) 2.982 ? . 4_554 H(13) C(5) 2.804 ? . 4_554 H(13) C(7) 3.090 ? . 4_554 H(13) C(8) 3.539 ? . 4_554 H(13) C(17) 3.024 ? . 4_554 H(13) C(18) 3.564 ? . 4_554 H(13) H(4) 3.134 ? . 4_554 H(13) H(11) 2.675 ? . 4_554 H(14) N(1) 2.850 ? . 4_554 H(14) C(1) 2.852 ? . 4_554 H(14) C(2) 3.142 ? . 4_554 H(14) C(3) 3.410 ? . 4_554 H(14) C(4) 3.426 ? . 4_554 H(14) C(5) 3.166 ? . 4_554 H(14) C(16) 3.100 ? . 4_554 H(14) C(17) 3.124 ? . 4_554 H(14) C(18) 3.501 ? . 4_554 H(14) C(21) 3.474 ? . 4_554 H(14) H(1) 3.235 ? . 4_554 H(14) H(11) 3.417 ? . 4_554 H(15) F(3) 2.728 ? . 1_454 H(15) C(1) 3.211 ? . 4_554 H(15) C(2) 3.429 ? . 4_554 H(15) C(3) 3.369 ? . 1_554 H(15) H(1) 2.983 ? . 4_554 H(15) H(2) 3.366 ? . 4_554 H(15) H(3) 2.794 ? . 1_554 H(16) C(3) 3.217 ? . 1_554 H(16) C(9) 3.116 ? . 1_454 H(16) C(10) 3.336 ? . 1_454 H(16) C(19) 3.580 ? . 4_454 H(16) H(3) 2.380 ? . 1_554 H(16) H(4) 3.247 ? . 1_554 H(16) H(5) 3.154 ? . 1_454 H(16) H(11) 3.282 ? . 1_454 H(16) H(12) 2.950 ? . 4_454 H(17) H(5) 3.152 ? . 1_454 H(17) H(6) 3.354 ? . 1_455 H(17) H(9) 2.800 ? . 3_755 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================