Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global #  *** Added by check_cif
_journal_coden_Cambridge      186
_publ_contact_author              
;
W.S. Sheldrick 
Lehrstuhl f\"ur Analytische Chemie
Ruhr-Universit\"at Bochum
Universit\"atsstrasse 150
44780 Bochum
Bundesrepublik Deutschland
;
_publ_contact_author_phone        '049 234 32-24192'
_publ_contact_author_fax          '049 234 32-14420'
_publ_contact_author_email        'shel@anachem.ruhr-uni-bochum.de'
_publ_requested_journal           'J.Chem.Soc., Dalton Trans.'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;

;

#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
Sythesis and DNA Binding Properties of Bioorganometallic
(\h^5^- Pentamethylcyclopentadienyl)iridium(III) Complexes of the
Type [(\h^5^-C~5~M~5~)Ir(Aa)(dppz)^n+^(dppz= Dipyrido[3,2-
a:2', 3'-c]phenazine), n=1-3, with S-Coordinated Amino Acids (Aa)
or Peptides
;

loop_
_publ_author_name                
_publ_author_address
'William S. Sheldrick'
;     Lehrstuhl f\"ur Analytische Chemie
Ruhr-Universit\"at Bochum
Universit\"atsstrasse 150
44780 Bochum
Bundesrepublik Deutschland
;
'Diran Herebian'
;     Lehrstuhl f\"ur Analytische Chemie
Ruhr-Universit\"at Bochum
Universit\"atsstrasse 150
44780 Bochum
Bundesrepublik Deutschland
;

#==============================================================================

# 4. TEXT

_publ_section_abstract
;

;
_publ_section_comment
;

;
_publ_section_experimental
;

;
_publ_section_references
;

;
_publ_section_figure_captions
;

;
_publ_section_acknowledgements;
;

;

#==============================================================================


data_da74 

_database_code_CSD	173003


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C29 H25 Cl F3 Ir N4 O3 S' 
_chemical_formula_weight          794.24 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'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' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ir'  'Ir'  -1.4442   7.9887 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    8.2989(2) 
_cell_length_b                    11.8705(2) 
_cell_length_c                    15.6062(3) 
_cell_angle_alpha                 73.9830(10) 
_cell_angle_beta                  75.551(2) 
_cell_angle_gamma                 74.215(2) 
_cell_volume                      1396.47(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     15 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       15.0 

_exptl_crystal_description        needle 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.889 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              776 
_exptl_absorpt_coefficient_mu     5.011 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.155 
_exptl_absorpt_correction_T_max   0.279 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        Bruker 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7279 
_diffrn_reflns_av_R_equivalents   0.0276 
_diffrn_reflns_av_sigmaI/netI     0.0747 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.53 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              4873 
_reflns_number_observed           3854 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        Bruker
_computing_cell_refinement        Bruker 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4873 
_refine_ls_number_parameters      361 
_refine_ls_number_restraints      19 
_refine_ls_R_factor_all           0.0572 
_refine_ls_R_factor_obs           0.0393 
_refine_ls_wR_factor_all          0.0886 
_refine_ls_wR_factor_obs          0.0826 
_refine_ls_goodness_of_fit_all    0.899 
_refine_ls_goodness_of_fit_obs    0.951 
_refine_ls_restrained_S_all       0.912 
_refine_ls_restrained_S_obs       0.967 
_refine_ls_shift/esd_max          0.027 
_refine_ls_shift/esd_mean         0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ir1 Ir 1.43059(4) 0.13216(3) 0.22193(2) 0.03367(11) Uani 1 d . . 
Cl1 Cl 1.6599(3) 0.0332(2) 0.3026(2) 0.0598(6) Uani 1 d . . 
N1A N 1.2991(7) 0.1769(6) 0.3471(4) 0.0375(14) Uani 1 d . . 
N2A N 1.4998(7) 0.2905(5) 0.2164(4) 0.0336(14) Uani 1 d . . 
N3A N 1.2041(8) 0.4739(7) 0.5216(4) 0.049(2) Uani 1 d . . 
N4A N 1.4167(9) 0.5991(6) 0.3775(4) 0.048(2) Uani 1 d . . 
C1A C 1.4503(4) -0.0209(3) 0.1644(2) 0.045(2) Uani 1 d G . 
C2A C 1.2740(4) 0.0280(3) 0.1940(2) 0.048(2) Uani 1 d G . 
C3A C 1.2349(4) 0.1491(3) 0.1435(2) 0.046(2) Uani 1 d G . 
C4A C 1.3870(4) 0.1749(3) 0.0828(2) 0.045(2) Uani 1 d G . 
C5A C 1.5201(4) 0.0698(3) 0.0956(2) 0.043(2) Uani 1 d G . 
C1B C 1.5465(6) -0.1473(4) 0.1998(4) 0.068(3) Uani 1 d G . 
H1B1 H 1.6127(64) -0.1454(9) 0.2416(33) 0.102 Uiso 1 calc R . 
H1B2 H 1.6208(60) -0.1788(22) 0.1499(6) 0.102 Uiso 1 calc R . 
H1B3 H 1.4667(8) -0.1976(14) 0.2302(38) 0.102 Uiso 1 calc R . 
C2B C 1.1500(6) -0.0371(5) 0.2663(4) 0.070(3) Uani 1 d G . 
H2B1 H 1.0862(60) -0.0678(51) 0.2379(5) 0.105 Uiso 1 calc R . 
H2B2 H 1.0732(54) 0.0177(16) 0.3011(29) 0.105 Uiso 1 calc R . 
H2B3 H 1.2121(9) -0.1024(37) 0.3057(27) 0.105 Uiso 1 calc R . 
C3B C 1.0621(6) 0.2352(5) 0.1528(4) 0.074(3) Uani 1 d G . 
H3B1 H 0.9841(25) 0.1985(24) 0.2022(30) 0.111 Uiso 1 calc R . 
H3B2 H 1.0194(40) 0.2539(49) 0.0976(17) 0.111 Uiso 1 calc R . 
H3B3 H 1.0734(17) 0.3076(25) 0.1646(47) 0.111 Uiso 1 calc R . 
C4B C 1.4042(6) 0.2933(4) 0.0162(3) 0.057(2) Uani 1 d G . 
H4B1 H 1.5225(9) 0.2920(20) -0.0091(29) 0.086 Uiso 1 calc R . 
H4B2 H 1.3572(66) 0.3579(7) 0.0471(9) 0.086 Uiso 1 calc R . 
H4B3 H 1.3438(61) 0.3049(24) -0.0317(21) 0.086 Uiso 1 calc R . 
C5B C 1.7036(6) 0.0569(4) 0.0452(3) 0.064(3) Uani 1 d G . 
H5B1 H 1.7213(23) 0.0122(50) -0.0004(29) 0.096 Uiso 1 calc R . 
H5B2 H 1.7789(7) 0.0152(51) 0.0871(8) 0.096 Uiso 1 calc R . 
H5B3 H 1.7267(25) 0.1351(5) 0.0168(36) 0.096 Uiso 1 calc R . 
C11A C 1.2168(10) 0.1066(8) 0.4176(5) 0.049(2) Uani 1 d . . 
H11A H 1.2072(10) 0.0331(8) 0.4114(5) 0.059 Uiso 1 calc R . 
C12A C 1.1454(11) 0.1407(9) 0.4996(6) 0.058(2) Uani 1 d . . 
H12A H 1.0886(11) 0.0902(9) 0.5471(6) 0.069 Uiso 1 calc R . 
C13A C 1.1580(10) 0.2474(8) 0.5111(5) 0.051(2) Uani 1 d . . 
H13A H 1.1079(10) 0.2712(8) 0.5655(5) 0.061 Uiso 1 calc R . 
C14A C 1.2485(9) 0.3213(8) 0.4389(5) 0.042(2) Uani 1 d . . 
C15A C 1.2761(9) 0.4355(7) 0.4455(5) 0.041(2) Uani 1 d . . 
C16A C 1.3829(9) 0.4980(7) 0.3734(5) 0.040(2) Uani 1 d . . 
C17A C 1.4640(9) 0.4490(7) 0.2918(5) 0.038(2) Uani 1 d . . 
C18A C 1.5816(10) 0.4998(7) 0.2216(5) 0.043(2) Uani 1 d . . 
H18A H 1.6084(10) 0.5703(7) 0.2230(5) 0.052 Uiso 1 calc R . 
C19A C 1.6573(10) 0.4452(7) 0.1506(5) 0.045(2) Uani 1 d . . 
H19A H 1.7366(10) 0.4778(7) 0.1034(5) 0.054 Uiso 1 calc R . 
C20A C 1.6138(9) 0.3395(7) 0.1500(5) 0.040(2) Uani 1 d . . 
H20A H 1.6659(9) 0.3022(7) 0.1019(5) 0.048 Uiso 1 calc R . 
C21A C 1.4266(9) 0.3446(6) 0.2865(5) 0.033(2) Uani 1 d . . 
C22A C 1.3170(8) 0.2818(7) 0.3592(5) 0.034(2) Uani 1 d . . 
C23A C 1.2388(11) 0.5759(8) 0.5268(6) 0.051(2) Uani 1 d . . 
C24A C 1.1702(11) 0.6202(9) 0.6074(6) 0.061(2) Uani 1 d . . 
H24A H 1.1002(11) 0.5800(9) 0.6555(6) 0.073 Uiso 1 calc R . 
C25A C 1.2079(14) 0.7214(10) 0.6133(7) 0.074(3) Uani 1 d . . 
H25A H 1.1619(14) 0.7505(10) 0.6658(7) 0.089 Uiso 1 calc R . 
C26A C 1.3142(14) 0.7838(9) 0.5425(7) 0.070(3) Uani 1 d . . 
H26A H 1.3388(14) 0.8525(9) 0.5492(7) 0.084 Uiso 1 calc R . 
C27A C 1.3817(12) 0.7450(8) 0.4640(7) 0.063(3) Uani 1 d . . 
H27A H 1.4511(12) 0.7874(8) 0.4171(7) 0.075 Uiso 1 calc R . 
C28A C 1.3452(11) 0.6387(8) 0.4543(6) 0.050(2) Uani 1 d . . 
S1 S 0.9234(3) 0.4036(3) 0.8730(2) 0.0695(7) Uani 1 d D . 
O11 O 0.7999(11) 0.3791(9) 0.9505(5) 0.165(5) Uani 1 d D . 
O12 O 0.8722(11) 0.5188(6) 0.8103(6) 0.137(4) Uani 1 d D . 
O13 O 1.0942(8) 0.3825(7) 0.8843(6) 0.127(3) Uani 1 d D . 
C1 C 0.9289(10) 0.2965(7) 0.8089(5) 0.084(3) Uani 1 d D . 
F11 F 1.0230(15) 0.3142(9) 0.7309(5) 0.227(7) Uani 1 d D . 
F12 F 0.7731(9) 0.2992(7) 0.8013(7) 0.160(4) Uani 1 d D . 
F13 F 0.9869(10) 0.1869(5) 0.8540(6) 0.148(3) Uani 1 d 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 0.0386(2) 0.0321(2) 0.0302(2) -0.00622(11) -0.00673(11) -0.00807(12) 
Cl1 0.0626(13) 0.0566(14) 0.0655(14) -0.0193(12) -0.0335(12) 0.0037(11) 
N1A 0.039(3) 0.041(4) 0.032(3) -0.006(3) -0.009(3) -0.007(3) 
N2A 0.036(3) 0.033(3) 0.031(3) -0.009(3) -0.003(3) -0.008(3) 
N3A 0.050(4) 0.056(5) 0.038(4) -0.019(3) -0.014(3) 0.007(3) 
N4A 0.064(4) 0.037(4) 0.047(4) -0.011(3) -0.022(3) -0.003(3) 
C1A 0.061(5) 0.037(5) 0.042(5) -0.011(4) -0.012(4) -0.016(4) 
C2A 0.055(5) 0.046(5) 0.047(5) -0.006(4) -0.014(4) -0.020(4) 
C3A 0.036(4) 0.060(6) 0.050(5) -0.017(4) -0.016(4) -0.011(4) 
C4A 0.061(5) 0.047(5) 0.034(4) -0.009(4) -0.019(4) -0.013(4) 
C5A 0.044(4) 0.050(5) 0.036(4) -0.016(4) -0.002(4) -0.009(4) 
C1B 0.087(7) 0.042(6) 0.079(7) -0.023(5) -0.018(6) -0.007(5) 
C2B 0.071(6) 0.084(7) 0.068(6) -0.012(6) -0.011(5) -0.045(6) 
C3B 0.051(5) 0.090(8) 0.078(7) -0.020(6) -0.028(5) 0.006(5) 
C4B 0.083(6) 0.054(6) 0.036(5) 0.005(4) -0.024(5) -0.018(5) 
C5B 0.062(6) 0.074(7) 0.055(6) -0.034(5) 0.003(5) -0.007(5) 
C11A 0.057(5) 0.050(5) 0.042(5) 0.001(4) -0.008(4) -0.026(4) 
C12A 0.062(6) 0.067(7) 0.038(5) -0.001(5) 0.004(4) -0.027(5) 
C13A 0.050(5) 0.066(6) 0.029(4) -0.007(4) 0.000(4) -0.012(5) 
C14A 0.040(4) 0.057(5) 0.027(4) -0.011(4) -0.008(3) -0.005(4) 
C15A 0.038(4) 0.050(5) 0.034(4) -0.016(4) -0.014(3) 0.007(4) 
C16A 0.040(4) 0.041(5) 0.035(4) -0.008(4) -0.014(3) 0.004(4) 
C17A 0.039(4) 0.038(4) 0.037(4) -0.006(4) -0.013(3) -0.005(4) 
C18A 0.055(5) 0.038(5) 0.041(5) -0.003(4) -0.015(4) -0.018(4) 
C19A 0.053(5) 0.042(5) 0.037(4) 0.003(4) -0.005(4) -0.023(4) 
C20A 0.040(4) 0.047(5) 0.032(4) -0.008(4) -0.006(3) -0.009(4) 
C21A 0.039(4) 0.031(4) 0.027(4) -0.004(3) -0.011(3) -0.004(3) 
C22A 0.033(4) 0.036(4) 0.034(4) -0.007(3) -0.012(3) -0.005(3) 
C23A 0.054(5) 0.049(5) 0.055(5) -0.026(5) -0.026(4) 0.011(4) 
C24A 0.068(6) 0.062(6) 0.052(5) -0.025(5) -0.021(5) 0.008(5) 
C25A 0.088(7) 0.070(7) 0.067(7) -0.041(6) -0.038(6) 0.026(6) 
C26A 0.101(8) 0.050(6) 0.071(7) -0.028(5) -0.057(6) 0.016(6) 
C27A 0.079(6) 0.050(6) 0.066(6) -0.025(5) -0.032(5) 0.002(5) 
C28A 0.060(5) 0.047(5) 0.044(5) -0.022(4) -0.028(4) 0.014(4) 
S1 0.065(2) 0.093(2) 0.061(2) -0.0311(15) -0.0043(13) -0.0275(15) 
O11 0.183(10) 0.212(12) 0.114(8) -0.084(8) 0.084(7) -0.118(9) 
O12 0.158(9) 0.068(6) 0.180(10) 0.001(6) -0.088(8) 0.005(6) 
O13 0.098(6) 0.129(8) 0.189(10) -0.030(7) -0.073(7) -0.048(6) 
C1 0.086(8) 0.079(9) 0.098(9) -0.026(7) -0.032(7) -0.018(7) 
F11 0.396(18) 0.194(11) 0.072(6) -0.064(7) 0.065(8) -0.097(11) 
F12 0.153(7) 0.116(7) 0.266(12) -0.088(7) -0.135(8) 0.015(6) 
F13 0.142(7) 0.064(5) 0.244(11) -0.027(6) -0.096(7) 0.013(5) 

_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 N2A 2.083(6) . ? 
Ir1 N1A 2.117(6) . ? 
Ir1 C5A 2.181(3) . ? 
Ir1 C4A 2.188(3) . ? 
Ir1 C1A 2.191(3) . ? 
Ir1 C3A 2.203(3) . ? 
Ir1 C2A 2.205(3) . ? 
Ir1 Cl1 2.398(2) . ? 
N1A C11A 1.342(9) . ? 
N1A C22A 1.362(9) . ? 
N2A C20A 1.335(9) . ? 
N2A C21A 1.351(9) . ? 
N3A C15A 1.330(9) . ? 
N3A C23A 1.347(11) . ? 
N4A C16A 1.327(10) . ? 
N4A C28A 1.347(10) . ? 
C1A C2A 1.428(2) . ? 
C1A C5A 1.428(2) . ? 
C1A C1B 1.518(2) . ? 
C2A C3A 1.428(2) . ? 
C2A C2B 1.518(2) . ? 
C3A C4A 1.428(2) . ? 
C3A C3B 1.518(2) . ? 
C4A C5A 1.428(2) . ? 
C4A C4B 1.518(2) . ? 
C5A C5B 1.518(2) . ? 
C11A C12A 1.389(12) . ? 
C12A C13A 1.362(12) . ? 
C13A C14A 1.412(11) . ? 
C14A C22A 1.383(10) . ? 
C14A C15A 1.470(11) . ? 
C15A C16A 1.415(10) . ? 
C16A C17A 1.477(10) . ? 
C17A C21A 1.384(10) . ? 
C17A C18A 1.392(10) . ? 
C18A C19A 1.368(11) . ? 
C19A C20A 1.400(10) . ? 
C21A C22A 1.434(9) . ? 
C23A C28A 1.418(12) . ? 
C23A C24A 1.424(11) . ? 
C24A C25A 1.352(14) . ? 
C25A C26A 1.402(14) . ? 
C26A C27A 1.361(13) . ? 
C27A C28A 1.430(12) . ? 
S1 O11 1.396(5) . ? 
S1 O13 1.418(5) . ? 
S1 O12 1.470(6) . ? 
S1 C1 1.807(6) . ? 
C1 F11 1.269(7) . ? 
C1 F12 1.318(7) . ? 
C1 F13 1.320(7) . ? 

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 
N2A Ir1 N1A 76.5(2) . . ? 
N2A Ir1 C5A 113.8(2) . . ? 
N1A Ir1 C5A 167.9(2) . . ? 
N2A Ir1 C4A 97.7(2) . . ? 
N1A Ir1 C4A 137.4(2) . . ? 
C5A Ir1 C4A 38.14(6) . . ? 
N2A Ir1 C1A 151.1(2) . . ? 
N1A Ir1 C1A 132.3(2) . . ? 
C5A Ir1 C1A 38.12(7) . . ? 
C4A Ir1 C1A 63.67(10) . . ? 
N2A Ir1 C3A 116.2(2) . . ? 
N1A Ir1 C3A 106.6(2) . . ? 
C5A Ir1 C3A 63.60(10) . . ? 
C4A Ir1 C3A 37.95(6) . . ? 
C1A Ir1 C3A 63.44(10) . . ? 
N2A Ir1 C2A 153.7(2) . . ? 
N1A Ir1 C2A 104.4(2) . . ? 
C5A Ir1 C2A 63.57(10) . . ? 
C4A Ir1 C2A 63.46(10) . . ? 
C1A Ir1 C2A 37.91(7) . . ? 
C3A Ir1 C2A 37.81(7) . . ? 
N2A Ir1 Cl1 85.6(2) . . ? 
N1A Ir1 Cl1 84.1(2) . . ? 
C5A Ir1 Cl1 102.59(10) . . ? 
C4A Ir1 Cl1 138.09(10) . . ? 
C1A Ir1 Cl1 94.30(11) . . ? 
C3A Ir1 Cl1 157.18(11) . . ? 
C2A Ir1 Cl1 120.70(11) . . ? 
C11A N1A C22A 117.9(6) . . ? 
C11A N1A Ir1 126.2(5) . . ? 
C22A N1A Ir1 115.5(5) . . ? 
C20A N2A C21A 118.4(6) . . ? 
C20A N2A Ir1 124.7(5) . . ? 
C21A N2A Ir1 117.0(5) . . ? 
C15A N3A C23A 116.4(8) . . ? 
C16A N4A C28A 116.5(7) . . ? 
C2A C1A C5A 108.0 . . ? 
C2A C1A C1B 126.0 . . ? 
C5A C1A C1B 126.0 . . ? 
C2A C1A Ir1 71.55(11) . . ? 
C5A C1A Ir1 70.56(11) . . ? 
C1B C1A Ir1 123.52(11) . . ? 
C1A C2A C3A 108.0 . . ? 
C1A C2A C2B 126.0 . . ? 
C3A C2A C2B 126.0 . . ? 
C1A C2A Ir1 70.55(11) . . ? 
C3A C2A Ir1 71.03(11) . . ? 
C2B C2A Ir1 124.05(10) . . ? 
C4A C3A C2A 108.0 . . ? 
C4A C3A C3B 126.0 . . ? 
C2A C3A C3B 126.0 . . ? 
C4A C3A Ir1 70.48(11) . . ? 
C2A C3A Ir1 71.16(11) . . ? 
C3B C3A Ir1 123.99(11) . . ? 
C3A C4A C5A 108.0 . . ? 
C3A C4A C4B 126.0 . . ? 
C5A C4A C4B 126.0 . . ? 
C3A C4A Ir1 71.57(11) . . ? 
C5A C4A Ir1 70.66(11) . . ? 
C4B C4A Ir1 123.41(11) . . ? 
C4A C5A C1A 108.0 . . ? 
C4A C5A C5B 126.0 . . ? 
C1A C5A C5B 126.0 . . ? 
C4A C5A Ir1 71.19(11) . . ? 
C1A C5A Ir1 71.32(11) . . ? 
C5B C5A Ir1 123.13(11) . . ? 
N1A C11A C12A 121.8(8) . . ? 
C13A C12A C11A 120.5(8) . . ? 
C12A C13A C14A 118.8(7) . . ? 
C22A C14A C13A 117.8(7) . . ? 
C22A C14A C15A 119.1(7) . . ? 
C13A C14A C15A 123.1(7) . . ? 
N3A C15A C16A 122.4(8) . . ? 
N3A C15A C14A 118.1(7) . . ? 
C16A C15A C14A 119.5(6) . . ? 
N4A C16A C15A 121.8(7) . . ? 
N4A C16A C17A 118.2(7) . . ? 
C15A C16A C17A 120.0(7) . . ? 
C21A C17A C18A 118.3(7) . . ? 
C21A C17A C16A 118.4(7) . . ? 
C18A C17A C16A 123.2(7) . . ? 
C19A C18A C17A 119.5(7) . . ? 
C18A C19A C20A 119.0(7) . . ? 
N2A C20A C19A 122.2(7) . . ? 
N2A C21A C17A 122.6(6) . . ? 
N2A C21A C22A 115.5(6) . . ? 
C17A C21A C22A 121.6(6) . . ? 
N1A C22A C14A 123.2(7) . . ? 
N1A C22A C21A 115.4(6) . . ? 
C14A C22A C21A 121.2(7) . . ? 
N3A C23A C28A 121.2(7) . . ? 
N3A C23A C24A 119.4(9) . . ? 
C28A C23A C24A 119.4(8) . . ? 
C25A C24A C23A 119.3(10) . . ? 
C24A C25A C26A 121.9(9) . . ? 
C27A C26A C25A 120.7(10) . . ? 
C26A C27A C28A 119.5(10) . . ? 
N4A C28A C23A 121.8(8) . . ? 
N4A C28A C27A 119.1(9) . . ? 
C23A C28A C27A 119.1(7) . . ? 
O11 S1 O13 117.8(5) . . ? 
O11 S1 O12 114.1(5) . . ? 
O13 S1 O12 112.4(5) . . ? 
O11 S1 C1 104.0(4) . . ? 
O13 S1 C1 104.3(4) . . ? 
O12 S1 C1 102.0(4) . . ? 
F11 C1 F12 110.1(7) . . ? 
F11 C1 F13 108.6(7) . . ? 
F12 C1 F13 106.0(6) . . ? 
F11 C1 S1 112.5(6) . . ? 
F12 C1 S1 110.1(5) . . ? 
F13 C1 S1 109.4(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 
N2A Ir1 N1A C11A -169.8(6) . . . . ? 
C5A Ir1 N1A C11A 41.5(13) . . . . ? 
C4A Ir1 N1A C11A 103.5(6) . . . . ? 
C1A Ir1 N1A C11A 7.6(7) . . . . ? 
C3A Ir1 N1A C11A 76.5(6) . . . . ? 
C2A Ir1 N1A C11A 37.3(6) . . . . ? 
Cl1 Ir1 N1A C11A -82.9(6) . . . . ? 
N2A Ir1 N1A C22A 2.8(5) . . . . ? 
C5A Ir1 N1A C22A -146.0(7) . . . . ? 
C4A Ir1 N1A C22A -83.9(5) . . . . ? 
C1A Ir1 N1A C22A -179.9(4) . . . . ? 
C3A Ir1 N1A C22A -110.9(5) . . . . ? 
C2A Ir1 N1A C22A -150.2(5) . . . . ? 
Cl1 Ir1 N1A C22A 89.6(5) . . . . ? 
N1A Ir1 N2A C20A 174.7(6) . . . . ? 
C5A Ir1 N2A C20A -12.1(6) . . . . ? 
C4A Ir1 N2A C20A -48.3(6) . . . . ? 
C1A Ir1 N2A C20A -1.2(8) . . . . ? 
C3A Ir1 N2A C20A -83.2(6) . . . . ? 
C2A Ir1 N2A C20A -90.2(7) . . . . ? 
Cl1 Ir1 N2A C20A 89.7(5) . . . . ? 
N1A Ir1 N2A C21A -3.4(5) . . . . ? 
C5A Ir1 N2A C21A 169.7(4) . . . . ? 
C4A Ir1 N2A C21A 133.6(5) . . . . ? 
C1A Ir1 N2A C21A -179.3(4) . . . . ? 
C3A Ir1 N2A C21A 98.7(5) . . . . ? 
C2A Ir1 N2A C21A 91.7(6) . . . . ? 
Cl1 Ir1 N2A C21A -88.4(5) . . . . ? 
N2A Ir1 C1A C2A -133.9(4) . . . . ? 
N1A Ir1 C1A C2A 51.5(2) . . . . ? 
C5A Ir1 C1A C2A -117.60(6) . . . . ? 
C4A Ir1 C1A C2A -79.86(7) . . . . ? 
C3A Ir1 C1A C2A -37.3 . . . . ? 
C2A Ir1 C1A C2A 0.0 . . . . ? 
Cl1 Ir1 C1A C2A 137.44(11) . . . . ? 
N2A Ir1 C1A C5A -16.3(4) . . . . ? 
N1A Ir1 C1A C5A 169.1(3) . . . . ? 
C5A Ir1 C1A C5A 0.0 . . . . ? 
C4A Ir1 C1A C5A 37.7 . . . . ? 
C3A Ir1 C1A C5A 80.32(7) . . . . ? 
C2A Ir1 C1A C5A 117.60(6) . . . . ? 
Cl1 Ir1 C1A C5A -104.96(10) . . . . ? 
N2A Ir1 C1A C1B 104.6(4) . . . . ? 
N1A Ir1 C1A C1B -70.0(2) . . . . ? 
C5A Ir1 C1A C1B 120.93(6) . . . . ? 
C4A Ir1 C1A C1B 158.7 . . . . ? 
C3A Ir1 C1A C1B -158.8 . . . . ? 
C2A Ir1 C1A C1B -121.48(6) . . . . ? 
Cl1 Ir1 C1A C1B 15.97(10) . . . . ? 
C5A C1A C2A C3A 0.0 . . . . ? 
C1B C1A C2A C3A 180.0 . . . . ? 
Ir1 C1A C2A C3A 61.49(11) . . . . ? 
C5A C1A C2A C2B 180.0 . . . . ? 
C1B C1A C2A C2B 0.0 . . . . ? 
Ir1 C1A C2A C2B -118.52(11) . . . . ? 
C5A C1A C2A Ir1 -61.49(11) . . . . ? 
C1B C1A C2A Ir1 118.50(11) . . . . ? 
Ir1 C1A C2A Ir1 0.0 . . . . ? 
N2A Ir1 C2A C1A 128.2(4) . . . . ? 
N1A Ir1 C2A C1A -143.3(2) . . . . ? 
C5A Ir1 C2A C1A 37.7 . . . . ? 
C4A Ir1 C2A C1A 80.48(7) . . . . ? 
C1A Ir1 C2A C1A 0.0 . . . . ? 
C3A Ir1 C2A C1A 117.90(6) . . . . ? 
Cl1 Ir1 C2A C1A -51.66(11) . . . . ? 
N2A Ir1 C2A C3A 10.3(4) . . . . ? 
N1A Ir1 C2A C3A 98.8(2) . . . . ? 
C5A Ir1 C2A C3A -80.25(7) . . . . ? 
C4A Ir1 C2A C3A -37.4 . . . . ? 
C1A Ir1 C2A C3A -117.90(6) . . . . ? 
C3A Ir1 C2A C3A 0.0 . . . . ? 
Cl1 Ir1 C2A C3A -169.56(12) . . . . ? 
N2A Ir1 C2A C2B -110.9(4) . . . . ? 
N1A Ir1 C2A C2B -22.4(2) . . . . ? 
C5A Ir1 C2A C2B 158.6 . . . . ? 
C4A Ir1 C2A C2B -158.6 . . . . ? 
C1A Ir1 C2A C2B 120.91(6) . . . . ? 
C3A Ir1 C2A C2B -121.18(6) . . . . ? 
Cl1 Ir1 C2A C2B 69.26(12) . . . . ? 
C1A C2A C3A C4A 0.0 . . . . ? 
C2B C2A C3A C4A 180.0 . . . . ? 
Ir1 C2A C3A C4A 61.18(11) . . . . ? 
C1A C2A C3A C3B 180.0 . . . . ? 
C2B C2A C3A C3B 0.0 . . . . ? 
Ir1 C2A C3A C3B -118.83(11) . . . . ? 
C1A C2A C3A Ir1 -61.18(11) . . . . ? 
C2B C2A C3A Ir1 118.82(11) . . . . ? 
Ir1 C2A C3A Ir1 0.0 . . . . ? 
N2A Ir1 C3A C4A 67.2(2) . . . . ? 
N1A Ir1 C3A C4A 150.0(2) . . . . ? 
C5A Ir1 C3A C4A -37.7 . . . . ? 
C4A Ir1 C3A C4A 0.0 . . . . ? 
C1A Ir1 C3A C4A -80.48(7) . . . . ? 
C2A Ir1 C3A C4A -117.86(6) . . . . ? 
Cl1 Ir1 C3A C4A -94.2(3) . . . . ? 
N2A Ir1 C3A C2A -174.9(2) . . . . ? 
N1A Ir1 C3A C2A -92.1(2) . . . . ? 
C5A Ir1 C3A C2A 80.16(7) . . . . ? 
C4A Ir1 C3A C2A 117.86(6) . . . . ? 
C1A Ir1 C3A C2A 37.4 . . . . ? 
C2A Ir1 C3A C2A 0.0 . . . . ? 
Cl1 Ir1 C3A C2A 23.7(3) . . . . ? 
N2A Ir1 C3A C3B -53.7(2) . . . . ? 
N1A Ir1 C3A C3B 29.2(2) . . . . ? 
C5A Ir1 C3A C3B -158.6 . . . . ? 
C4A Ir1 C3A C3B -120.88(6) . . . . ? 
C1A Ir1 C3A C3B 158.6 . . . . ? 
C2A Ir1 C3A C3B 121.27(6) . . . . ? 
Cl1 Ir1 C3A C3B 145.0(3) . . . . ? 
C2A C3A C4A C5A 0.0 . . . . ? 
C3B C3A C4A C5A -180.0 . . . . ? 
Ir1 C3A C4A C5A 61.62(12) . . . . ? 
C2A C3A C4A C4B 180.0 . . . . ? 
C3B C3A C4A C4B 0.0 . . . . ? 
Ir1 C3A C4A C4B -118.38(12) . . . . ? 
C2A C3A C4A Ir1 -61.62(12) . . . . ? 
C3B C3A C4A Ir1 118.39(12) . . . . ? 
Ir1 C3A C4A Ir1 0.0 . . . . ? 
N2A Ir1 C4A C3A -123.4(2) . . . . ? 
N1A Ir1 C4A C3A -45.0(3) . . . . ? 
C5A Ir1 C4A C3A 117.54(6) . . . . ? 
C1A Ir1 C4A C3A 79.83(7) . . . . ? 
C3A Ir1 C4A C3A 0.0 . . . . ? 
C2A Ir1 C4A C3A 37.3 . . . . ? 
Cl1 Ir1 C4A C3A 144.6(2) . . . . ? 
N2A Ir1 C4A C5A 119.0(2) . . . . ? 
N1A Ir1 C4A C5A -162.5(3) . . . . ? 
C5A Ir1 C4A C5A 0.0 . . . . ? 
C1A Ir1 C4A C5A -37.7 . . . . ? 
C3A Ir1 C4A C5A -117.54(6) . . . . ? 
C2A Ir1 C4A C5A -80.24(7) . . . . ? 
Cl1 Ir1 C4A C5A 27.1(2) . . . . ? 
N2A Ir1 C4A C4B -1.9(2) . . . . ? 
N1A Ir1 C4A C4B 76.5(3) . . . . ? 
C5A Ir1 C4A C4B -120.98(6) . . . . ? 
C1A Ir1 C4A C4B -158.7 . . . . ? 
C3A Ir1 C4A C4B 121.49(6) . . . . ? 
C2A Ir1 C4A C4B 158.8 . . . . ? 
Cl1 Ir1 C4A C4B -93.9(2) . . . . ? 
C3A C4A C5A C1A 0.0 . . . . ? 
C4B C4A C5A C1A 180.0 . . . . ? 
Ir1 C4A C5A C1A 62.21(12) . . . . ? 
C3A C4A C5A C5B 180.0 . . . . ? 
C4B C4A C5A C5B 0.0 . . . . ? 
Ir1 C4A C5A C5B -117.80(12) . . . . ? 
C3A C4A C5A Ir1 -62.20(12) . . . . ? 
C4B C4A C5A Ir1 117.80(12) . . . . ? 
Ir1 C4A C5A Ir1 0.0 . . . . ? 
C2A C1A C5A C4A 0.0 . . . . ? 
C1B C1A C5A C4A -180.0 . . . . ? 
Ir1 C1A C5A C4A -62.12(12) . . . . ? 
C2A C1A C5A C5B 180.0 . . . . ? 
C1B C1A C5A C5B 0.0 . . . . ? 
Ir1 C1A C5A C5B 117.88(12) . . . . ? 
C2A C1A C5A Ir1 62.12(12) . . . . ? 
C1B C1A C5A Ir1 -117.87(12) . . . . ? 
Ir1 C1A C5A Ir1 0.0 . . . . ? 
N2A Ir1 C5A C4A -71.2(2) . . . . ? 
N1A Ir1 C5A C4A 75.4(9) . . . . ? 
C4A Ir1 C5A C4A 0.0 . . . . ? 
C1A Ir1 C5A C4A 117.36(6) . . . . ? 
C3A Ir1 C5A C4A 37.5 . . . . ? 
C2A Ir1 C5A C4A 79.92(7) . . . . ? 
Cl1 Ir1 C5A C4A -161.84(11) . . . . ? 
N2A Ir1 C5A C1A 171.5(2) . . . . ? 
N1A Ir1 C5A C1A -41.9(9) . . . . ? 
C4A Ir1 C5A C1A -117.36(6) . . . . ? 
C1A Ir1 C5A C1A 0.0 . . . . ? 
C3A Ir1 C5A C1A -79.86(7) . . . . ? 
C2A Ir1 C5A C1A -37.4 . . . . ? 
Cl1 Ir1 C5A C1A 80.79(11) . . . . ? 
N2A Ir1 C5A C5B 50.1(2) . . . . ? 
N1A Ir1 C5A C5B -163.3(9) . . . . ? 
C4A Ir1 C5A C5B 121.28(6) . . . . ? 
C1A Ir1 C5A C5B -121.35(6) . . . . ? 
C3A Ir1 C5A C5B 158.8 . . . . ? 
C2A Ir1 C5A C5B -158.8 . . . . ? 
Cl1 Ir1 C5A C5B -40.56(11) . . . . ? 
C22A N1A C11A C12A 2.5(11) . . . . ? 
Ir1 N1A C11A C12A 174.9(6) . . . . ? 
N1A C11A C12A C13A -0.4(13) . . . . ? 
C11A C12A C13A C14A -1.6(13) . . . . ? 
C12A C13A C14A C22A 1.3(11) . . . . ? 
C12A C13A C14A C15A -177.2(8) . . . . ? 
C23A N3A C15A C16A -0.3(11) . . . . ? 
C23A N3A C15A C14A 177.0(6) . . . . ? 
C22A C14A C15A N3A 177.7(7) . . . . ? 
C13A C14A C15A N3A -3.8(11) . . . . ? 
C22A C14A C15A C16A -4.9(10) . . . . ? 
C13A C14A C15A C16A 173.5(7) . . . . ? 
C28A N4A C16A C15A 0.6(11) . . . . ? 
C28A N4A C16A C17A -177.7(6) . . . . ? 
N3A C15A C16A N4A -0.3(11) . . . . ? 
C14A C15A C16A N4A -177.6(7) . . . . ? 
N3A C15A C16A C17A 178.0(7) . . . . ? 
C14A C15A C16A C17A 0.7(10) . . . . ? 
N4A C16A C17A C21A -178.8(7) . . . . ? 
C15A C16A C17A C21A 2.8(10) . . . . ? 
N4A C16A C17A C18A 3.9(11) . . . . ? 
C15A C16A C17A C18A -174.4(7) . . . . ? 
C21A C17A C18A C19A -0.6(11) . . . . ? 
C16A C17A C18A C19A 176.6(7) . . . . ? 
C17A C18A C19A C20A 0.3(11) . . . . ? 
C21A N2A C20A C19A -0.9(10) . . . . ? 
Ir1 N2A C20A C19A -179.0(5) . . . . ? 
C18A C19A C20A N2A 0.4(12) . . . . ? 
C20A N2A C21A C17A 0.6(10) . . . . ? 
Ir1 N2A C21A C17A 178.8(5) . . . . ? 
C20A N2A C21A C22A -174.7(6) . . . . ? 
Ir1 N2A C21A C22A 3.6(8) . . . . ? 
C18A C17A C21A N2A 0.1(11) . . . . ? 
C16A C17A C21A N2A -177.2(6) . . . . ? 
C18A C17A C21A C22A 175.1(6) . . . . ? 
C16A C17A C21A C22A -2.2(10) . . . . ? 
C11A N1A C22A C14A -2.9(10) . . . . ? 
Ir1 N1A C22A C14A -176.1(5) . . . . ? 
C11A N1A C22A C21A 171.4(6) . . . . ? 
Ir1 N1A C22A C21A -1.8(8) . . . . ? 
C13A C14A C22A N1A 1.0(11) . . . . ? 
C15A C14A C22A N1A 179.5(6) . . . . ? 
C13A C14A C22A C21A -172.9(7) . . . . ? 
C15A C14A C22A C21A 5.6(10) . . . . ? 
N2A C21A C22A N1A -1.1(9) . . . . ? 
C17A C21A C22A N1A -176.4(6) . . . . ? 
N2A C21A C22A C14A 173.3(7) . . . . ? 
C17A C21A C22A C14A -2.0(11) . . . . ? 
C15A N3A C23A C28A 0.7(11) . . . . ? 
C15A N3A C23A C24A -178.1(7) . . . . ? 
N3A C23A C24A C25A 178.8(8) . . . . ? 
C28A C23A C24A C25A 0.0(13) . . . . ? 
C23A C24A C25A C26A -0.6(14) . . . . ? 
C24A C25A C26A C27A 1.0(14) . . . . ? 
C25A C26A C27A C28A -0.7(14) . . . . ? 
C16A N4A C28A C23A -0.3(11) . . . . ? 
C16A N4A C28A C27A 177.8(7) . . . . ? 
N3A C23A C28A N4A -0.4(12) . . . . ? 
C24A C23A C28A N4A 178.4(7) . . . . ? 
N3A C23A C28A C27A -178.5(8) . . . . ? 
C24A C23A C28A C27A 0.3(12) . . . . ? 
C26A C27A C28A N4A -178.1(8) . . . . ? 
C26A C27A C28A C23A 0.1(12) . . . . ? 
O11 S1 C1 F11 173.2(8) . . . . ? 
O13 S1 C1 F11 -62.8(8) . . . . ? 
O12 S1 C1 F11 54.3(8) . . . . ? 
O11 S1 C1 F12 49.9(8) . . . . ? 
O13 S1 C1 F12 174.0(7) . . . . ? 
O12 S1 C1 F12 -68.9(7) . . . . ? 
O11 S1 C1 F13 -66.1(8) . . . . ? 
O13 S1 C1 F13 57.9(7) . . . . ? 
O12 S1 C1 F13 175.0(7) . . . . ? 

_refine_diff_density_max    1.260 
_refine_diff_density_min   -0.734 
_refine_diff_density_rms    0.131 



#=================================END

data_da42f 

_database_code_CSD	173004


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32.25 H37 F6 Ir N7 O8.25 S2' 
_chemical_formula_weight          1025.01 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'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' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ir'  'Ir'  -1.4442   7.9887 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    12.755(3) 
_cell_length_b                    13.247(3) 
_cell_length_c                    14.711(7) 
_cell_angle_alpha                 63.27(3) 
_cell_angle_beta                  70.26(2) 
_cell_angle_gamma                 88.88(2) 
_cell_volume                      2063.5(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     213(2) 
_cell_measurement_reflns_used     15 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       15.0 

_exptl_crystal_description        needle 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.46 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.22
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.650 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1017 
_exptl_absorpt_coefficient_mu     3.420 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.098 
_exptl_absorpt_correction_T_max   0.173 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       213(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4 4-circle-diffractometer' 
_diffrn_measurement_method        'w-scan' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         1.0 
_diffrn_reflns_number             7624 
_diffrn_reflns_av_R_equivalents   0.0329 
_diffrn_reflns_av_sigmaI/netI     0.0531 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.21 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              6896 
_reflns_number_observed           5969 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens P4' 
_computing_cell_refinement        'Siemens P4' 
_computing_data_reduction         'XDISK' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'XP5' 
_computing_publication_material   'SHELXL-93' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 22 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6874 
_refine_ls_number_parameters      490 
_refine_ls_number_restraints      41 
_refine_ls_R_factor_all           0.0534 
_refine_ls_R_factor_obs           0.0457 
_refine_ls_wR_factor_all          0.1350 
_refine_ls_wR_factor_obs          0.1195 
_refine_ls_goodness_of_fit_all    1.101 
_refine_ls_goodness_of_fit_obs    1.048 
_refine_ls_restrained_S_all       1.109 
_refine_ls_restrained_S_obs       1.059 
_refine_ls_shift/esd_max          -0.005 
_refine_ls_shift/esd_mean         0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ir1 Ir 0.66718(2) 0.69066(2) 0.54416(2) 0.02139(11) Uani 1 d . . 
N1 N 0.5162(5) 0.5845(5) 0.6715(5) 0.0256(12) Uani 1 d . . 
N10 N 0.7229(5) 0.5350(5) 0.6222(5) 0.0244(12) Uani 1 d . . 
C12 C 0.4113(6) 0.6083(7) 0.6898(6) 0.034(2) Uani 1 d . . 
H12 H 0.4003(6) 0.6805(7) 0.6442(6) 0.041 Uiso 1 calc R . 
C13 C 0.3178(6) 0.5299(7) 0.7741(7) 0.038(2) Uani 1 d . . 
H13 H 0.2460(6) 0.5500(7) 0.7842(7) 0.046 Uiso 1 calc R . 
C14 C 0.3314(7) 0.4243(7) 0.8412(6) 0.040(2) Uani 1 d . . 
H14 H 0.2690(7) 0.3719(7) 0.8981(6) 0.047 Uiso 1 calc R . 
C15 C 0.4644(8) 0.2844(7) 0.8889(6) 0.041(2) Uani 1 d . . 
H15 H 0.4058(8) 0.2284(7) 0.9476(6) 0.049 Uiso 1 calc R . 
C16 C 0.5709(8) 0.2612(7) 0.8656(7) 0.042(2) Uani 1 d . . 
H16 H 0.5848(8) 0.1895(7) 0.9091(7) 0.051 Uiso 1 calc R . 
C17 C 0.7750(7) 0.3243(7) 0.7480(7) 0.042(2) Uani 1 d . . 
H17 H 0.7935(7) 0.2542(7) 0.7889(7) 0.050 Uiso 1 calc R . 
C18 C 0.8578(8) 0.4109(8) 0.6585(7) 0.046(2) Uani 1 d . . 
H18 H 0.9328(8) 0.3999(8) 0.6395(7) 0.055 Uiso 1 calc R . 
C19 C 0.8286(6) 0.5137(7) 0.5978(6) 0.033(2) Uani 1 d . . 
H19 H 0.8851(6) 0.5705(7) 0.5371(6) 0.039 Uiso 1 calc R . 
C110 C 0.6408(6) 0.4506(6) 0.7122(6) 0.0268(15) Uani 1 d . . 
C111 C 0.5289(6) 0.4765(6) 0.7374(5) 0.0262(15) Uani 1 d . . 
C112 C 0.4411(7) 0.3931(7) 0.8249(6) 0.035(2) Uani 1 d . . 
C113 C 0.6615(7) 0.3438(6) 0.7765(6) 0.036(2) Uani 1 d . . 
C1A C 0.7943(2) 0.8062(3) 0.3841(3) 0.030(2) Uani 1 d G . 
C2A C 0.7102(3) 0.8692(3) 0.4145(3) 0.029(2) Uani 1 d G . 
C3A C 0.6059(3) 0.8212(3) 0.4240(3) 0.033(2) Uani 1 d G . 
C4A C 0.6255(2) 0.7286(3) 0.3995(3) 0.030(2) Uani 1 d G . 
C5A C 0.7419(2) 0.7194(3) 0.3749(3) 0.029(2) Uani 1 d G . 
C1B C 0.9176(3) 0.8279(4) 0.3651(4) 0.047(2) Uani 1 d G . 
H1B1 H 0.9592(9) 0.8770(44) 0.2886(9) 0.070 Uiso 1 calc R . 
H1B2 H 0.9460(14) 0.7565(7) 0.3879(48) 0.070 Uiso 1 calc R . 
H1B3 H 0.9261(7) 0.8640(49) 0.4066(41) 0.070 Uiso 1 calc R . 
C2B C 0.7285(4) 0.9695(4) 0.4334(4) 0.047(2) Uani 1 d G . 
H2B1 H 0.6623(21) 0.9690(31) 0.4897(37) 0.070 Uiso 1 calc R . 
H2B2 H 0.7428(53) 1.0395(5) 0.3668(15) 0.070 Uiso 1 calc R . 
H2B3 H 0.7920(33) 0.9636(29) 0.4556(50) 0.070 Uiso 1 calc R . 
C3B C 0.4938(4) 0.8615(4) 0.4547(5) 0.052(2) Uani 1 d G . 
H3B1 H 0.4868(25) 0.9221(40) 0.3902(10) 0.078 Uiso 1 calc R . 
H3B2 H 0.4897(24) 0.8892(55) 0.5058(44) 0.078 Uiso 1 calc R . 
H3B3 H 0.4337(4) 0.7990(15) 0.4876(52) 0.078 Uiso 1 calc R . 
C4B C 0.5380(4) 0.6533(4) 0.3996(4) 0.045(2) Uani 1 d G . 
H4B1 H 0.5274(37) 0.6904(23) 0.3310(20) 0.068 Uiso 1 calc R . 
H4B2 H 0.4679(14) 0.6401(43) 0.4581(31) 0.068 Uiso 1 calc R . 
H4B3 H 0.5630(24) 0.5814(20) 0.4098(50) 0.068 Uiso 1 calc R . 
C5B C 0.7999(4) 0.6325(4) 0.3442(4) 0.043(2) Uani 1 d G . 
H5B1 H 0.8061(47) 0.6511(30) 0.2713(19) 0.064 Uiso 1 calc R . 
H5B2 H 0.7566(27) 0.5576(8) 0.3946(30) 0.064 Uiso 1 calc R . 
H5B3 H 0.8739(20) 0.6334(37) 0.3472(49) 0.064 Uiso 1 calc R . 
C2G C 0.5990(6) 0.9051(6) 0.8300(6) 0.030(2) Uani 1 d . . 
N1G N 0.5251(5) 0.8868(5) 0.7866(5) 0.0299(13) Uani 1 d . . 
H1G H 0.4626(5) 0.9131(5) 0.7992(5) 0.036 Uiso 1 calc R . 
N2G N 0.5712(6) 0.9690(6) 0.8801(5) 0.0364(15) Uani 1 d . . 
H2G1 H 0.6151(6) 0.9825(6) 0.9080(5) 0.044 Uiso 1 calc R . 
H2G2 H 0.5093(6) 0.9969(6) 0.8846(5) 0.044 Uiso 1 calc R . 
N3G N 0.6941(5) 0.8627(6) 0.8234(5) 0.0337(14) Uani 1 d . . 
C4G C 0.7147(6) 0.8071(6) 0.7623(6) 0.0279(15) Uani 1 d . . 
C5G C 0.6487(6) 0.7891(6) 0.7119(5) 0.0257(14) Uani 1 d . . 
C6G C 0.5429(6) 0.8293(6) 0.7239(6) 0.029(2) Uani 1 d . . 
O6G O 0.4729(5) 0.8221(5) 0.6866(5) 0.0413(13) Uani 1 d . . 
N7G N 0.7035(5) 0.7293(5) 0.6575(5) 0.0269(13) Uani 1 d . . 
C8G C 0.7999(6) 0.7165(6) 0.6736(6) 0.029(2) Uani 1 d . . 
H8G H 0.8551(6) 0.6813(6) 0.6440(6) 0.034 Uiso 1 calc R . 
N9G N 0.8090(5) 0.7611(6) 0.7384(5) 0.0334(14) Uani 1 d . . 
C9G C 0.9011(8) 0.7521(10) 0.7797(10) 0.060(3) Uani 1 d . . 
C9'G C 0.9631(10) 0.8683(11) 0.7381(11) 0.077(3) Uani 1 d . . 
S1 S 0.7233(2) 0.9671(2) 0.0914(2) 0.0538(6) Uani 1 d D . 
O11 O 0.7671(7) 0.8616(6) 0.1146(7) 0.095(3) Uani 1 d D . 
O12 O 0.6478(7) 0.9737(8) 0.1846(5) 0.115(4) Uani 1 d D . 
O13 O 0.6824(6) 1.0093(6) 0.0022(6) 0.076(2) Uani 1 d D . 
C1 C 0.8423(7) 1.0743(7) 0.0419(8) 0.134(8) Uani 1 d D . 
F11 F 0.8065(10) 1.1732(7) 0.0233(12) 0.215(7) Uani 1 d D . 
F12 F 0.9176(8) 1.0867(12) -0.0488(8) 0.244(10) Uani 1 d D . 
F13 F 0.8879(9) 1.0474(10) 0.1157(10) 0.203(7) Uani 1 d D . 
S2 S 0.8417(2) 0.3040(2) 0.4547(2) 0.0434(5) Uani 1 d D . 
O21 O 0.7459(4) 0.3448(5) 0.5048(5) 0.057(2) Uani 1 d D . 
O22 O 0.8390(6) 0.2936(6) 0.3631(5) 0.072(2) Uani 1 d D . 
O23 O 0.9490(4) 0.3550(5) 0.4405(5) 0.060(2) Uani 1 d D . 
C2 C 0.8272(5) 0.1571(4) 0.5580(5) 0.041(2) Uani 1 d D . 
F21 F 0.8272(4) 0.1509(4) 0.6504(4) 0.0552(13) Uani 1 d D . 
F22 F 0.7332(4) 0.0940(4) 0.5816(5) 0.063(2) Uani 1 d D . 
F23 F 0.9121(4) 0.1068(5) 0.5244(5) 0.065(2) Uani 1 d D . 
C1L1 C 0.3818(10) 0.5053(27) 0.0370(24) 0.032(6) Uiso 0.25 d PD . 
O1L1 O 0.5000 0.5000 0.0000 0.073(6) Uiso 0.50 d SPD . 
C1L2 C 0.6751(18) 0.4369(24) -0.0235(23) 0.087(7) Uiso 0.50 d PD . 
O1L2 O 0.5588(18) 0.4381(21) 0.0196(20) 0.120(7) Uiso 0.50 d PD . 
C1L3 C -0.0378(47) 0.5571(49) 0.0190(45) 0.204(23) Uiso 0.50 d PD . 
O1L3 O 0.0034(30) 0.5885(32) 0.0822(30) 0.194(13) Uiso 0.50 d PD . 

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 0.02303(15) 0.0199(2) 0.0220(2) -0.01014(11) -0.00880(11) 0.00403(10) 
N1 0.030(3) 0.025(3) 0.021(3) -0.009(3) -0.010(2) 0.006(2) 
N10 0.029(3) 0.021(3) 0.025(3) -0.010(3) -0.014(3) 0.010(2) 
C12 0.029(4) 0.035(4) 0.036(4) -0.017(4) -0.010(3) 0.004(3) 
C13 0.026(4) 0.046(5) 0.039(5) -0.021(4) -0.006(3) 0.002(3) 
C14 0.039(4) 0.043(5) 0.027(4) -0.012(4) -0.005(3) -0.012(4) 
C15 0.060(5) 0.028(4) 0.024(4) -0.005(3) -0.010(4) -0.003(4) 
C16 0.062(6) 0.027(4) 0.031(4) -0.009(4) -0.018(4) 0.007(4) 
C17 0.059(5) 0.032(4) 0.043(5) -0.021(4) -0.025(4) 0.025(4) 
C18 0.049(5) 0.049(5) 0.049(5) -0.026(5) -0.024(4) 0.027(4) 
C19 0.036(4) 0.036(4) 0.032(4) -0.020(4) -0.013(3) 0.011(3) 
C110 0.039(4) 0.024(4) 0.024(4) -0.012(3) -0.017(3) 0.006(3) 
C111 0.032(4) 0.026(4) 0.019(3) -0.011(3) -0.007(3) -0.001(3) 
C112 0.047(5) 0.034(4) 0.024(4) -0.013(3) -0.013(3) -0.005(3) 
C113 0.054(5) 0.026(4) 0.036(4) -0.017(4) -0.024(4) 0.011(3) 
C1A 0.025(3) 0.027(4) 0.028(4) -0.008(3) -0.007(3) 0.000(3) 
C2A 0.033(4) 0.020(4) 0.028(4) -0.010(3) -0.006(3) 0.001(3) 
C3A 0.039(4) 0.028(4) 0.025(4) -0.005(3) -0.015(3) 0.010(3) 
C4A 0.035(4) 0.025(4) 0.030(4) -0.008(3) -0.019(3) 0.001(3) 
C5A 0.032(4) 0.030(4) 0.019(3) -0.009(3) -0.006(3) 0.006(3) 
C1B 0.030(4) 0.049(5) 0.044(5) -0.014(4) -0.007(4) -0.003(4) 
C2B 0.066(6) 0.026(4) 0.046(5) -0.016(4) -0.016(4) 0.000(4) 
C3B 0.045(5) 0.053(6) 0.055(6) -0.022(5) -0.020(4) 0.028(4) 
C4B 0.046(5) 0.056(6) 0.043(5) -0.027(4) -0.022(4) 0.001(4) 
C5B 0.045(5) 0.051(5) 0.042(5) -0.031(4) -0.013(4) 0.014(4) 
C2G 0.040(4) 0.025(4) 0.022(3) -0.008(3) -0.011(3) 0.002(3) 
N1G 0.034(3) 0.028(3) 0.033(3) -0.018(3) -0.013(3) 0.009(3) 
N2G 0.044(4) 0.043(4) 0.033(3) -0.026(3) -0.016(3) 0.012(3) 
N3G 0.045(4) 0.038(4) 0.032(3) -0.024(3) -0.021(3) 0.012(3) 
C4G 0.033(4) 0.028(4) 0.022(3) -0.012(3) -0.010(3) 0.002(3) 
C5G 0.032(4) 0.023(4) 0.022(3) -0.010(3) -0.009(3) 0.004(3) 
C6G 0.037(4) 0.022(4) 0.026(4) -0.010(3) -0.012(3) 0.005(3) 
O6G 0.040(3) 0.049(4) 0.055(4) -0.035(3) -0.026(3) 0.017(3) 
N7G 0.031(3) 0.030(3) 0.024(3) -0.013(3) -0.014(3) 0.006(2) 
C8G 0.034(4) 0.028(4) 0.028(4) -0.015(3) -0.014(3) 0.009(3) 
N9G 0.033(3) 0.036(4) 0.040(4) -0.021(3) -0.019(3) 0.009(3) 
C9G 0.049(5) 0.092(8) 0.088(8) -0.069(7) -0.043(6) 0.024(5) 
C9'G 0.059(7) 0.080(8) 0.098(10) -0.045(8) -0.033(7) 0.003(6) 
S1 0.0518(13) 0.062(2) 0.0548(14) -0.0311(13) -0.0231(12) 0.0184(11) 
O11 0.117(7) 0.088(6) 0.102(7) -0.052(6) -0.059(6) 0.068(6) 
O12 0.121(8) 0.139(9) 0.050(5) -0.033(5) -0.012(5) 0.094(7) 
O13 0.106(6) 0.087(6) 0.087(6) -0.057(5) -0.073(5) 0.040(5) 
C1 0.164(19) 0.076(11) 0.193(22) -0.052(13) -0.115(18) 0.027(12) 
F11 0.224(15) 0.101(8) 0.305(20) -0.037(10) -0.159(15) -0.023(9) 
F12 0.085(8) 0.318(22) 0.143(11) 0.004(12) 0.018(7) -0.045(10) 
F13 0.196(12) 0.213(14) 0.254(15) -0.081(12) -0.183(12) 0.003(10) 
S2 0.0322(10) 0.0417(12) 0.0536(13) -0.0194(10) -0.0170(10) 0.0070(9) 
O21 0.037(3) 0.046(4) 0.076(5) -0.027(4) -0.011(3) 0.013(3) 
O22 0.071(5) 0.087(6) 0.067(5) -0.035(4) -0.040(4) 0.022(4) 
O23 0.032(3) 0.055(4) 0.070(5) -0.017(4) -0.011(3) -0.006(3) 
C2 0.036(4) 0.046(5) 0.049(5) -0.027(4) -0.021(4) 0.005(4) 
F21 0.058(3) 0.061(3) 0.050(3) -0.028(3) -0.020(3) 0.007(3) 
F22 0.056(3) 0.043(3) 0.094(4) -0.025(3) -0.040(3) 0.001(2) 
F23 0.070(4) 0.072(4) 0.082(4) -0.050(4) -0.042(3) 0.039(3) 

_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 N10 2.106(5) . ? 
Ir1 N1 2.120(6) . ? 
Ir1 N7G 2.135(6) . ? 
Ir1 C1A 2.189(3) . ? 
Ir1 C5A 2.194(3) . ? 
Ir1 C2A 2.195(3) . ? 
Ir1 C4A 2.204(3) . ? 
Ir1 C3A 2.204(3) . ? 
N1 C12 1.333(9) . ? 
N1 C111 1.366(9) . ? 
N10 C19 1.333(9) . ? 
N10 C110 1.370(9) . ? 
C12 C13 1.390(11) . ? 
C13 C14 1.351(12) . ? 
C14 C112 1.423(12) . ? 
C15 C16 1.350(12) . ? 
C15 C112 1.414(11) . ? 
C16 C113 1.409(12) . ? 
C17 C18 1.384(13) . ? 
C17 C113 1.417(11) . ? 
C18 C19 1.379(11) . ? 
C110 C113 1.385(10) . ? 
C110 C111 1.424(10) . ? 
C111 C112 1.388(10) . ? 
C1A C2A 1.422(2) . ? 
C1A C5A 1.422(2) . ? 
C1A C1B 1.511(2) . ? 
C2A C3A 1.422(2) . ? 
C2A C2B 1.511(2) . ? 
C3A C4A 1.422(2) . ? 
C3A C3B 1.511(2) . ? 
C4A C5A 1.422(2) . ? 
C4A C4B 1.511(2) . ? 
C5A C5B 1.511(2) . ? 
C2G N3G 1.318(10) . ? 
C2G N2G 1.326(9) . ? 
C2G N1G 1.381(9) . ? 
N1G C6G 1.402(9) . ? 
N3G C4G 1.359(9) . ? 
C4G N9G 1.349(9) . ? 
C4G C5G 1.380(10) . ? 
C5G N7G 1.388(9) . ? 
C5G C6G 1.425(10) . ? 
C6G O6G 1.221(9) . ? 
N7G C8G 1.322(9) . ? 
C8G N9G 1.362(9) . ? 
N9G C9G 1.475(10) . ? 
C9G C9'G 1.50(2) . ? 
S1 O12 1.424(5) . ? 
S1 O11 1.432(5) . ? 
S1 O13 1.448(5) . ? 
S1 C1 1.806(6) . ? 
C1 F12 1.294(8) . ? 
C1 F13 1.309(8) . ? 
C1 F11 1.319(8) . ? 
S2 O22 1.426(5) . ? 
S2 O21 1.432(5) . ? 
S2 O23 1.446(5) . ? 
S2 C2 1.815(5) . ? 
C2 F22 1.325(6) . ? 
C2 F21 1.325(6) . ? 
C2 F23 1.329(6) . ? 
C1L1 O1L2 0.93(3) 2_665 ? 
C1L1 C1L2 1.04(3) 2_665 ? 
C1L1 O1L1 1.432(10) . ? 
O1L1 O1L2 1.11(2) . ? 
O1L1 O1L2 1.11(2) 2_665 ? 
O1L1 C1L1 1.432(10) 2_665 ? 
C1L2 C1L1 1.04(3) 2_665 ? 
C1L2 O1L2 1.405(10) . ? 
O1L2 C1L1 0.93(3) 2_665 ? 
C1L3 O1L3 1.414(10) . ? 
C1L3 C1L3 1.97(10) 2_565 ? 

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 
N10 Ir1 N1 77.3(2) . . ? 
N10 Ir1 N7G 83.9(2) . . ? 
N1 Ir1 N7G 89.2(2) . . ? 
N10 Ir1 C1A 111.8(2) . . ? 
N1 Ir1 C1A 163.6(2) . . ? 
N7G Ir1 C1A 105.0(2) . . ? 
N10 Ir1 C5A 99.0(2) . . ? 
N1 Ir1 C5A 129.5(2) . . ? 
N7G Ir1 C5A 141.1(2) . . ? 
C1A Ir1 C5A 37.85(6) . . ? 
N10 Ir1 C2A 148.0(2) . . ? 
N1 Ir1 C2A 134.7(2) . . ? 
N7G Ir1 C2A 94.2(2) . . ? 
C1A Ir1 C2A 37.84(7) . . ? 
C5A Ir1 C2A 63.21(10) . . ? 
N10 Ir1 C4A 119.9(2) . . ? 
N1 Ir1 C4A 100.6(2) . . ? 
N7G Ir1 C4A 155.6(2) . . ? 
C1A Ir1 C4A 63.16(10) . . ? 
C5A Ir1 C4A 37.72(6) . . ? 
C2A Ir1 C4A 63.06(10) . . ? 
N10 Ir1 C3A 157.5(2) . . ? 
N1 Ir1 C3A 103.0(2) . . ? 
N7G Ir1 C3A 118.5(2) . . ? 
C1A Ir1 C3A 63.15(10) . . ? 
C5A Ir1 C3A 63.06(10) . . ? 
C2A Ir1 C3A 37.71(6) . . ? 
C4A Ir1 C3A 37.63(6) . . ? 
C12 N1 C111 117.1(6) . . ? 
C12 N1 Ir1 127.9(5) . . ? 
C111 N1 Ir1 114.9(4) . . ? 
C19 N10 C110 117.8(6) . . ? 
C19 N10 Ir1 127.1(5) . . ? 
C110 N10 Ir1 114.9(4) . . ? 
N1 C12 C13 122.8(7) . . ? 
C14 C13 C12 119.8(7) . . ? 
C13 C14 C112 120.1(7) . . ? 
C16 C15 C112 120.7(8) . . ? 
C15 C16 C113 121.1(8) . . ? 
C18 C17 C113 119.2(7) . . ? 
C19 C18 C17 119.6(8) . . ? 
N10 C19 C18 122.8(8) . . ? 
N10 C110 C113 123.4(7) . . ? 
N10 C110 C111 116.6(6) . . ? 
C113 C110 C111 119.9(7) . . ? 
N1 C111 C112 124.3(7) . . ? 
N1 C111 C110 116.2(6) . . ? 
C112 C111 C110 119.5(7) . . ? 
C111 C112 C15 119.5(8) . . ? 
C111 C112 C14 115.9(7) . . ? 
C15 C112 C14 124.7(7) . . ? 
C110 C113 C16 119.3(7) . . ? 
C110 C113 C17 117.0(7) . . ? 
C16 C113 C17 123.6(7) . . ? 
C2A C1A C5A 108.0 . . ? 
C2A C1A C1B 126.0 . . ? 
C5A C1A C1B 126.0 . . ? 
C2A C1A Ir1 71.31(11) . . ? 
C5A C1A Ir1 71.28(11) . . ? 
C1B C1A Ir1 123.06(10) . . ? 
C1A C2A C3A 108.0 . . ? 
C1A C2A C2B 126.0 . . ? 
C3A C2A C2B 126.0 . . ? 
C1A C2A Ir1 70.85(11) . . ? 
C3A C2A Ir1 71.50(11) . . ? 
C2B C2A Ir1 123.31(10) . . ? 
C4A C3A C2A 108.0 . . ? 
C4A C3A C3B 126.0 . . ? 
C2A C3A C3B 126.0 . . ? 
C4A C3A Ir1 71.17(11) . . ? 
C2A C3A Ir1 70.79(11) . . ? 
C3B C3A Ir1 123.67(10) . . ? 
C5A C4A C3A 108.0 . . ? 
C5A C4A C4B 126.0 . . ? 
C3A C4A C4B 126.0 . . ? 
C5A C4A Ir1 70.78(11) . . ? 
C3A C4A Ir1 71.20(11) . . ? 
C4B C4A Ir1 123.66(10) . . ? 
C4A C5A C1A 108.0 . . ? 
C4A C5A C5B 126.0 . . ? 
C1A C5A C5B 126.0 . . ? 
C4A C5A Ir1 71.50(11) . . ? 
C1A C5A Ir1 70.86(11) . . ? 
C5B C5A Ir1 123.28(10) . . ? 
N3G C2G N2G 119.6(7) . . ? 
N3G C2G N1G 123.3(6) . . ? 
N2G C2G N1G 117.2(7) . . ? 
C2G N1G C6G 125.9(6) . . ? 
C2G N3G C4G 112.4(6) . . ? 
N9G C4G N3G 124.1(6) . . ? 
N9G C4G C5G 107.6(6) . . ? 
N3G C4G C5G 128.3(7) . . ? 
C4G C5G N7G 108.4(6) . . ? 
C4G C5G C6G 119.4(6) . . ? 
N7G C5G C6G 132.2(6) . . ? 
O6G C6G N1G 119.9(7) . . ? 
O6G C6G C5G 129.6(7) . . ? 
N1G C6G C5G 110.5(6) . . ? 
C8G N7G C5G 105.3(6) . . ? 
C8G N7G Ir1 123.2(5) . . ? 
C5G N7G Ir1 130.5(5) . . ? 
N7G C8G N9G 112.1(6) . . ? 
C4G N9G C8G 106.6(6) . . ? 
C4G N9G C9G 127.6(7) . . ? 
C8G N9G C9G 125.7(6) . . ? 
N9G C9G C9'G 110.7(9) . . ? 
O12 S1 O11 115.1(5) . . ? 
O12 S1 O13 112.3(4) . . ? 
O11 S1 O13 115.7(4) . . ? 
O12 S1 C1 102.8(5) . . ? 
O11 S1 C1 105.6(4) . . ? 
O13 S1 C1 103.4(4) . . ? 
F12 C1 F13 109.7(8) . . ? 
F12 C1 F11 107.9(8) . . ? 
F13 C1 F11 108.6(8) . . ? 
F12 C1 S1 111.7(7) . . ? 
F13 C1 S1 110.2(6) . . ? 
F11 C1 S1 108.6(6) . . ? 
O22 S2 O21 114.5(4) . . ? 
O22 S2 O23 115.3(4) . . ? 
O21 S2 O23 114.6(4) . . ? 
O22 S2 C2 103.9(3) . . ? 
O21 S2 C2 103.6(3) . . ? 
O23 S2 C2 102.8(3) . . ? 
F22 C2 F21 107.7(5) . . ? 
F22 C2 F23 106.7(5) . . ? 
F21 C2 F23 106.9(5) . . ? 
F22 C2 S2 112.2(4) . . ? 
F21 C2 S2 111.9(4) . . ? 
F23 C2 S2 111.2(4) . . ? 
O1L2 C1L1 C1L2 90.6(29) 2_665 2_665 ? 
O1L2 C1L1 O1L1 50.6(14) 2_665 . ? 
C1L2 C1L1 O1L1 141.2(29) 2_665 . ? 
O1L2 O1L1 O1L2 180.000(5) . 2_665 ? 
O1L2 O1L1 C1L1 40.4(16) . 2_665 ? 
O1L2 O1L1 C1L1 139.6(16) 2_665 2_665 ? 
O1L2 O1L1 C1L1 139.6(16) . . ? 
O1L2 O1L1 C1L1 40.4(16) 2_665 . ? 
C1L1 O1L1 C1L1 180.000(1) 2_665 . ? 
C1L1 C1L2 O1L2 41.4(17) 2_665 . ? 
C1L1 O1L2 O1L1 88.9(23) 2_665 . ? 
C1L1 O1L2 C1L2 48.0(20) 2_665 . ? 
O1L1 O1L2 C1L2 136.8(25) . . ? 
O1L3 C1L3 C1L3 115.2(47) . 2_565 ? 

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 
N10 Ir1 N1 C12 -174.2(7) . . . . ? 
N7G Ir1 N1 C12 101.8(6) . . . . ? 
C1A Ir1 N1 C12 -48.4(10) . . . . ? 
C5A Ir1 N1 C12 -83.0(6) . . . . ? 
C2A Ir1 N1 C12 6.7(7) . . . . ? 
C4A Ir1 N1 C12 -55.7(6) . . . . ? 
C3A Ir1 N1 C12 -17.3(6) . . . . ? 
N10 Ir1 N1 C111 1.0(4) . . . . ? 
N7G Ir1 N1 C111 -83.0(5) . . . . ? 
C1A Ir1 N1 C111 126.9(6) . . . . ? 
C5A Ir1 N1 C111 92.3(5) . . . . ? 
C2A Ir1 N1 C111 -178.1(4) . . . . ? 
C4A Ir1 N1 C111 119.5(4) . . . . ? 
C3A Ir1 N1 C111 157.9(4) . . . . ? 
N1 Ir1 N10 C19 -177.5(6) . . . . ? 
N7G Ir1 N10 C19 -87.0(6) . . . . ? 
C1A Ir1 N10 C19 16.8(6) . . . . ? 
C5A Ir1 N10 C19 53.9(6) . . . . ? 
C2A Ir1 N10 C19 1.3(8) . . . . ? 
C4A Ir1 N10 C19 87.5(6) . . . . ? 
C3A Ir1 N10 C19 89.1(7) . . . . ? 
N1 Ir1 N10 C110 -2.3(4) . . . . ? 
N7G Ir1 N10 C110 88.2(5) . . . . ? 
C1A Ir1 N10 C110 -168.0(4) . . . . ? 
C5A Ir1 N10 C110 -130.9(4) . . . . ? 
C2A Ir1 N10 C110 176.5(3) . . . . ? 
C4A Ir1 N10 C110 -97.3(5) . . . . ? 
C3A Ir1 N10 C110 -95.7(6) . . . . ? 
C111 N1 C12 C13 2.3(11) . . . . ? 
Ir1 N1 C12 C13 177.5(5) . . . . ? 
N1 C12 C13 C14 -0.3(12) . . . . ? 
C12 C13 C14 C112 -0.7(12) . . . . ? 
C112 C15 C16 C113 -0.7(13) . . . . ? 
C113 C17 C18 C19 -1.0(12) . . . . ? 
C110 N10 C19 C18 0.4(11) . . . . ? 
Ir1 N10 C19 C18 175.5(6) . . . . ? 
C17 C18 C19 N10 1.1(12) . . . . ? 
C19 N10 C110 C113 -2.0(10) . . . . ? 
Ir1 N10 C110 C113 -177.7(5) . . . . ? 
C19 N10 C110 C111 179.0(6) . . . . ? 
Ir1 N10 C110 C111 3.3(7) . . . . ? 
C12 N1 C111 C112 -3.7(10) . . . . ? 
Ir1 N1 C111 C112 -179.4(5) . . . . ? 
C12 N1 C111 C110 176.2(6) . . . . ? 
Ir1 N1 C111 C110 0.4(7) . . . . ? 
N10 C110 C111 N1 -2.5(9) . . . . ? 
C113 C110 C111 N1 178.5(6) . . . . ? 
N10 C110 C111 C112 177.4(6) . . . . ? 
C113 C110 C111 C112 -1.7(10) . . . . ? 
N1 C111 C112 C15 -178.9(7) . . . . ? 
C110 C111 C112 C15 1.2(10) . . . . ? 
N1 C111 C112 C14 2.7(10) . . . . ? 
C110 C111 C112 C14 -177.1(6) . . . . ? 
C16 C15 C112 C111 -0.1(12) . . . . ? 
C16 C15 C112 C14 178.1(8) . . . . ? 
C13 C14 C112 C111 -0.5(11) . . . . ? 
C13 C14 C112 C15 -178.7(7) . . . . ? 
N10 C110 C113 C16 -178.1(7) . . . . ? 
C111 C110 C113 C16 0.9(10) . . . . ? 
N10 C110 C113 C17 2.0(11) . . . . ? 
C111 C110 C113 C17 -179.0(7) . . . . ? 
C15 C16 C113 C110 0.2(12) . . . . ? 
C15 C16 C113 C17 -179.9(8) . . . . ? 
C18 C17 C113 C110 -0.5(11) . . . . ? 
C18 C17 C113 C16 179.7(8) . . . . ? 
N10 Ir1 C1A C2A -166.6(2) . . . . ? 
N1 Ir1 C1A C2A 71.8(6) . . . . ? 
N7G Ir1 C1A C2A -77.2(2) . . . . ? 
C5A Ir1 C1A C2A 117.33(6) . . . . ? 
C2A Ir1 C1A C2A 0.0 . . . . ? 
C4A Ir1 C1A C2A 79.86(7) . . . . ? 
C3A Ir1 C1A C2A 37.5 . . . . ? 
N10 Ir1 C1A C5A 76.0(2) . . . . ? 
N1 Ir1 C1A C5A -45.6(6) . . . . ? 
N7G Ir1 C1A C5A 165.4(2) . . . . ? 
C5A Ir1 C1A C5A 0.0 . . . . ? 
C2A Ir1 C1A C5A -117.33(6) . . . . ? 
C4A Ir1 C1A C5A -37.5 . . . . ? 
C3A Ir1 C1A C5A -79.86(7) . . . . ? 
N10 Ir1 C1A C1B -45.3(2) . . . . ? 
N1 Ir1 C1A C1B -166.9(6) . . . . ? 
N7G Ir1 C1A C1B 44.1(2) . . . . ? 
C5A Ir1 C1A C1B -121.33(6) . . . . ? 
C2A Ir1 C1A C1B 121.33(6) . . . . ? 
C4A Ir1 C1A C1B -158.8 . . . . ? 
C3A Ir1 C1A C1B 158.8 . . . . ? 
C5A C1A C2A C3A 0.0 . . . . ? 
C1B C1A C2A C3A 180.0 . . . . ? 
Ir1 C1A C2A C3A -62.22(11) . . . . ? 
C5A C1A C2A C2B -180.0 . . . . ? 
C1B C1A C2A C2B 0.0 . . . . ? 
Ir1 C1A C2A C2B 117.79(11) . . . . ? 
C5A C1A C2A Ir1 62.21(11) . . . . ? 
C1B C1A C2A Ir1 -117.78(11) . . . . ? 
Ir1 C1A C2A Ir1 0.0 . . . . ? 
N10 Ir1 C2A C1A 23.9(3) . . . . ? 
N1 Ir1 C2A C1A -157.8(2) . . . . ? 
N7G Ir1 C2A C1A 109.2(2) . . . . ? 
C1A Ir1 C2A C1A 0.0 . . . . ? 
C5A Ir1 C2A C1A -37.6 . . . . ? 
C4A Ir1 C2A C1A -80.12(7) . . . . ? 
C3A Ir1 C2A C1A -117.46(6) . . . . ? 
N10 Ir1 C2A C3A 141.3(3) . . . . ? 
N1 Ir1 C2A C3A -40.4(2) . . . . ? 
N7G Ir1 C2A C3A -133.4(2) . . . . ? 
C1A Ir1 C2A C3A 117.46(6) . . . . ? 
C5A Ir1 C2A C3A 79.82(7) . . . . ? 
C4A Ir1 C2A C3A 37.3 . . . . ? 
C3A Ir1 C2A C3A 0.0 . . . . ? 
N10 Ir1 C2A C2B -97.2(3) . . . . ? 
N1 Ir1 C2A C2B 81.1(2) . . . . ? 
N7G Ir1 C2A C2B -11.9(2) . . . . ? 
C1A Ir1 C2A C2B -121.10(6) . . . . ? 
C5A Ir1 C2A C2B -158.7 . . . . ? 
C4A Ir1 C2A C2B 158.8 . . . . ? 
C3A Ir1 C2A C2B 121.44(6) . . . . ? 
C1A C2A C3A C4A 0.0 . . . . ? 
C2B C2A C3A C4A 180.0 . . . . ? 
Ir1 C2A C3A C4A -61.80(11) . . . . ? 
C1A C2A C3A C3B -180.0 . . . . ? 
C2B C2A C3A C3B 0.0 . . . . ? 
Ir1 C2A C3A C3B 118.20(11) . . . . ? 
C1A C2A C3A Ir1 61.81(11) . . . . ? 
C2B C2A C3A Ir1 -118.21(11) . . . . ? 
Ir1 C2A C3A Ir1 0.0 . . . . ? 
N10 Ir1 C3A C4A -2.3(5) . . . . ? 
N1 Ir1 C3A C4A -90.5(2) . . . . ? 
N7G Ir1 C3A C4A 173.3(2) . . . . ? 
C1A Ir1 C3A C4A 80.08(7) . . . . ? 
C5A Ir1 C3A C4A 37.4 . . . . ? 
C2A Ir1 C3A C4A 117.68(6) . . . . ? 
C4A Ir1 C3A C4A 0.0 . . . . ? 
N10 Ir1 C3A C2A -119.9(5) . . . . ? 
N1 Ir1 C3A C2A 151.8(2) . . . . ? 
N7G Ir1 C3A C2A 55.6(2) . . . . ? 
C1A Ir1 C3A C2A -37.6 . . . . ? 
C5A Ir1 C3A C2A -80.25(7) . . . . ? 
C2A Ir1 C3A C2A 0.0 . . . . ? 
C4A Ir1 C3A C2A -117.68(6) . . . . ? 
N10 Ir1 C3A C3B 119.0(5) . . . . ? 
N1 Ir1 C3A C3B 30.7(2) . . . . ? 
N7G Ir1 C3A C3B -65.5(2) . . . . ? 
C1A Ir1 C3A C3B -158.7 . . . . ? 
C5A Ir1 C3A C3B 158.7 . . . . ? 
C2A Ir1 C3A C3B -121.06(6) . . . . ? 
C4A Ir1 C3A C3B 121.26(6) . . . . ? 
C2A C3A C4A C5A 0.0 . . . . ? 
C3B C3A C4A C5A 180.0 . . . . ? 
Ir1 C3A C4A C5A -61.56(11) . . . . ? 
C2A C3A C4A C4B 180.0 . . . . ? 
C3B C3A C4A C4B 0.0 . . . . ? 
Ir1 C3A C4A C4B 118.45(11) . . . . ? 
C2A C3A C4A Ir1 61.55(11) . . . . ? 
C3B C3A C4A Ir1 -118.45(11) . . . . ? 
Ir1 C3A C4A Ir1 0.0 . . . . ? 
N10 Ir1 C4A C5A -63.3(2) . . . . ? 
N1 Ir1 C4A C5A -144.7(2) . . . . ? 
N7G Ir1 C4A C5A 103.2(4) . . . . ? 
C1A Ir1 C4A C5A 37.6 . . . . ? 
C5A Ir1 C4A C5A 0.0 . . . . ? 
C2A Ir1 C4A C5A 80.25(7) . . . . ? 
C3A Ir1 C4A C5A 117.67(7) . . . . ? 
N10 Ir1 C4A C3A 179.0(2) . . . . ? 
N1 Ir1 C4A C3A 97.6(2) . . . . ? 
N7G Ir1 C4A C3A -14.5(4) . . . . ? 
C1A Ir1 C4A C3A -80.06(7) . . . . ? 
C5A Ir1 C4A C3A -117.67(7) . . . . ? 
C2A Ir1 C4A C3A -37.4 . . . . ? 
C3A Ir1 C4A C3A 0.0 . . . . ? 
N10 Ir1 C4A C4B 57.7(2) . . . . ? 
N1 Ir1 C4A C4B -23.7(2) . . . . ? 
N7G Ir1 C4A C4B -135.8(4) . . . . ? 
C1A Ir1 C4A C4B 158.7 . . . . ? 
C5A Ir1 C4A C4B 121.04(6) . . . . ? 
C2A Ir1 C4A C4B -158.7 . . . . ? 
C3A Ir1 C4A C4B -121.29(6) . . . . ? 
C3A C4A C5A C1A 0.0 . . . . ? 
C4B C4A C5A C1A 180.0 . . . . ? 
Ir1 C4A C5A C1A -61.83(11) . . . . ? 
C3A C4A C5A C5B 180.0 . . . . ? 
C4B C4A C5A C5B 0.0 . . . . ? 
Ir1 C4A C5A C5B 118.18(11) . . . . ? 
C3A C4A C5A Ir1 61.82(11) . . . . ? 
C4B C4A C5A Ir1 -118.18(11) . . . . ? 
Ir1 C4A C5A Ir1 0.0 . . . . ? 
C2A C1A C5A C4A 0.0 . . . . ? 
C1B C1A C5A C4A 180.0 . . . . ? 
Ir1 C1A C5A C4A 62.24(11) . . . . ? 
C2A C1A C5A C5B -180.0 . . . . ? 
C1B C1A C5A C5B 0.0 . . . . ? 
Ir1 C1A C5A C5B -117.77(11) . . . . ? 
C2A C1A C5A Ir1 -62.23(11) . . . . ? 
C1B C1A C5A Ir1 117.76(11) . . . . ? 
Ir1 C1A C5A Ir1 0.0 . . . . ? 
N10 Ir1 C5A C4A 128.3(2) . . . . ? 
N1 Ir1 C5A C4A 47.4(2) . . . . ? 
N7G Ir1 C5A C4A -140.2(3) . . . . ? 
C1A Ir1 C5A C4A -117.45(6) . . . . ? 
C2A Ir1 C5A C4A -79.82(7) . . . . ? 
C4A Ir1 C5A C4A 0.0 . . . . ? 
C3A Ir1 C5A C4A -37.3 . . . . ? 
N10 Ir1 C5A C1A -114.2(2) . . . . ? 
N1 Ir1 C5A C1A 164.8(2) . . . . ? 
N7G Ir1 C5A C1A -22.8(3) . . . . ? 
C1A Ir1 C5A C1A 0.0 . . . . ? 
C2A Ir1 C5A C1A 37.6 . . . . ? 
C4A Ir1 C5A C1A 117.45(6) . . . . ? 
C3A Ir1 C5A C1A 80.11(7) . . . . ? 
N10 Ir1 C5A C5B 6.9(2) . . . . ? 
N1 Ir1 C5A C5B -74.1(2) . . . . ? 
N7G Ir1 C5A C5B 98.3(3) . . . . ? 
C1A Ir1 C5A C5B 121.09(6) . . . . ? 
C2A Ir1 C5A C5B 158.7 . . . . ? 
C4A Ir1 C5A C5B -121.46(6) . . . . ? 
C3A Ir1 C5A C5B -158.8 . . . . ? 
N3G C2G N1G C6G -4.9(11) . . . . ? 
N2G C2G N1G C6G 175.0(7) . . . . ? 
N2G C2G N3G C4G -175.0(6) . . . . ? 
N1G C2G N3G C4G 4.8(10) . . . . ? 
C2G N3G C4G N9G 176.5(7) . . . . ? 
C2G N3G C4G C5G -1.8(11) . . . . ? 
N9G C4G C5G N7G 0.9(8) . . . . ? 
N3G C4G C5G N7G 179.5(7) . . . . ? 
N9G C4G C5G C6G 179.9(6) . . . . ? 
N3G C4G C5G C6G -1.6(12) . . . . ? 
C2G N1G C6G O6G -177.4(7) . . . . ? 
C2G N1G C6G C5G 1.1(10) . . . . ? 
C4G C5G C6G O6G -179.9(8) . . . . ? 
N7G C5G C6G O6G -1.2(14) . . . . ? 
C4G C5G C6G N1G 1.8(9) . . . . ? 
N7G C5G C6G N1G -179.5(7) . . . . ? 
C4G C5G N7G C8G -1.9(8) . . . . ? 
C6G C5G N7G C8G 179.3(7) . . . . ? 
C4G C5G N7G Ir1 -170.3(5) . . . . ? 
C6G C5G N7G Ir1 10.9(11) . . . . ? 
N10 Ir1 N7G C8G 49.5(6) . . . . ? 
N1 Ir1 N7G C8G 126.8(6) . . . . ? 
C1A Ir1 N7G C8G -61.6(6) . . . . ? 
C5A Ir1 N7G C8G -47.3(7) . . . . ? 
C2A Ir1 N7G C8G -98.4(6) . . . . ? 
C4A Ir1 N7G C8G -118.8(6) . . . . ? 
C3A Ir1 N7G C8G -128.8(5) . . . . ? 
N10 Ir1 N7G C5G -143.9(6) . . . . ? 
N1 Ir1 N7G C5G -66.5(6) . . . . ? 
C1A Ir1 N7G C5G 105.1(6) . . . . ? 
C5A Ir1 N7G C5G 119.3(6) . . . . ? 
C2A Ir1 N7G C5G 68.2(6) . . . . ? 
C4A Ir1 N7G C5G 47.9(8) . . . . ? 
C3A Ir1 N7G C5G 37.8(7) . . . . ? 
C5G N7G C8G N9G 2.2(8) . . . . ? 
Ir1 N7G C8G N9G 171.7(5) . . . . ? 
N3G C4G N9G C8G -178.2(7) . . . . ? 
C5G C4G N9G C8G 0.4(8) . . . . ? 
N3G C4G N9G C9G 5.9(13) . . . . ? 
C5G C4G N9G C9G -175.5(8) . . . . ? 
N7G C8G N9G C4G -1.7(9) . . . . ? 
N7G C8G N9G C9G 174.3(8) . . . . ? 
C4G N9G C9G C9'G -66.4(12) . . . . ? 
C8G N9G C9G C9'G 118.4(9) . . . . ? 
O12 S1 C1 F12 -175.3(8) . . . . ? 
O11 S1 C1 F12 63.7(9) . . . . ? 
O13 S1 C1 F12 -58.2(9) . . . . ? 
O12 S1 C1 F13 62.5(9) . . . . ? 
O11 S1 C1 F13 -58.5(9) . . . . ? 
O13 S1 C1 F13 179.5(8) . . . . ? 
O12 S1 C1 F11 -56.4(9) . . . . ? 
O11 S1 C1 F11 -177.4(8) . . . . ? 
O13 S1 C1 F11 60.6(8) . . . . ? 
O22 S2 C2 F22 -58.4(6) . . . . ? 
O21 S2 C2 F22 61.6(6) . . . . ? 
O23 S2 C2 F22 -178.8(5) . . . . ? 
O22 S2 C2 F21 -179.5(5) . . . . ? 
O21 S2 C2 F21 -59.5(5) . . . . ? 
O23 S2 C2 F21 60.0(5) . . . . ? 
O22 S2 C2 F23 61.1(5) . . . . ? 
O21 S2 C2 F23 -178.9(5) . . . . ? 
O23 S2 C2 F23 -59.3(5) . . . . ? 
O1L2 C1L1 O1L1 O1L2 180.000(15) 2_665 . . . ? 
C1L2 C1L1 O1L1 O1L2 174.9(42) 2_665 . . . ? 
O1L2 C1L1 O1L1 O1L2 0.000(3) 2_665 . . 2_665 ? 
C1L2 C1L1 O1L1 O1L2 -5.1(42) 2_665 . . 2_665 ? 
O1L2 C1L1 O1L1 C1L1 -163.2(1000) 2_665 . . 2_665 ? 
C1L2 C1L1 O1L1 C1L1 -168.3(1000) 2_665 . . 2_665 ? 
O1L2 O1L1 O1L2 C1L1 103.3(612) 2_665 . . 2_665 ? 
C1L1 O1L1 O1L2 C1L1 0.000(2) 2_665 . . 2_665 ? 
C1L1 O1L1 O1L2 C1L1 180.000(7) . . . 2_665 ? 
O1L2 O1L1 O1L2 C1L2 99.8(616) 2_665 . . . ? 
C1L1 O1L1 O1L2 C1L2 -3.5(28) 2_665 . . . ? 
C1L1 O1L1 O1L2 C1L2 176.5(28) . . . . ? 
C1L1 C1L2 O1L2 C1L1 0.000(4) 2_665 . . 2_665 ? 
C1L1 C1L2 O1L2 O1L1 4.7(38) 2_665 . . . ? 

_refine_diff_density_max    2.084 
_refine_diff_density_min   -2.294 
_refine_diff_density_rms    0.172 

#=================================END