# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Prof. Guo-Xin Jin'
_publ_contact_author_email       GXJIN@FUDAN.EDU.CN
loop_
_publ_author_name
'Guo-Xin Jin'
'Ying-Feng Han'
'Wei-Guo Jia'
'Yue-Jian Lin'
;
Guo-Liang Wang
;

# Attachment 'Complex-3.cif'

data_d:\data\jgx\hyf\70909b\work\f70909b
_database_code_depnum_ccdc_archive 'CCDC 665361'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H88 F12 Ir4 N4 O24 S4'
_chemical_formula_weight         2518.50

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.977(4)
_cell_length_b                   24.358(7)
_cell_length_c                   14.728(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.768(5)
_cell_angle_gamma                90.00
_cell_volume                     4825(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    712
_cell_measurement_theta_min      2.888
_cell_measurement_theta_max      18.114

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    5.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3966
_exptl_absorpt_correction_T_max  0.6008
_exptl_absorpt_process_details   sadabs

_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_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        10.19
_diffrn_reflns_number            20247
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8503
_reflns_number_gt                4118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. Atom C36 was restrained by
ISOR instructions and two bond distances of the 1,2-dichloroethane solvent
molecule were restrained. So there were 8 restraints in this refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8503
_refine_ls_number_parameters     551
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.23276(5) 0.29401(3) 0.82754(4) 0.0615(2) Uani 1 1 d . . .
Ir2 Ir -0.10407(5) 0.20042(3) 0.89498(5) 0.0735(3) Uani 1 1 d . . .
O3 O -0.0496(9) 0.2277(5) 0.7781(7) 0.075(3) Uani 1 1 d . . .
O4 O 0.0529(8) 0.2069(4) 0.9559(8) 0.073(3) Uani 1 1 d . . .
O2 O 0.1849(8) 0.2463(4) 0.9298(7) 0.063(3) Uani 1 1 d . . .
O1 O 0.0840(8) 0.2656(4) 0.7524(7) 0.068(3) Uani 1 1 d . . .
C15 C 0.3898(12) 0.3019(8) 0.8764(12) 0.068(4) Uani 1 1 d . . .
C18 C 0.3015(13) 0.3193(8) 0.7207(12) 0.077(5) Uani 1 1 d . . .
C19 C 0.3526(13) 0.3437(8) 0.8071(14) 0.082(5) Uani 1 1 d . . .
N1 N 0.1602(10) 0.3601(5) 0.8772(11) 0.073(4) Uani 1 1 d . . .
C17 C 0.3104(13) 0.2607(8) 0.7335(12) 0.071(5) Uani 1 1 d . . .
C25 C -0.1654(14) 0.1555(9) 0.9900(15) 0.090(6) Uani 1 1 d . . .
C20 C 0.4506(14) 0.3110(9) 0.9767(14) 0.117(8) Uani 1 1 d . . .
H20A H 0.4576 0.2769 1.0105 0.175 Uiso 1 1 calc R . .
H20B H 0.4177 0.3372 1.0064 0.175 Uiso 1 1 calc R . .
H20C H 0.5151 0.3246 0.9770 0.175 Uiso 1 1 calc R . .
C13 C 0.0965(13) 0.2308(6) 0.9019(12) 0.063(4) Uani 1 1 d . . .
C27 C -0.2439(18) 0.1648(12) 0.8317(16) 0.106(8) Uani 1 1 d . . .
C14 C 0.0384(13) 0.2431(6) 0.8024(11) 0.061(4) Uani 1 1 d . . .
C23 C 0.2517(15) 0.3466(8) 0.6306(13) 0.106(7) Uani 1 1 d . . .
H23A H 0.2959 0.3475 0.5908 0.160 Uiso 1 1 calc R . .
H23B H 0.2342 0.3835 0.6428 0.160 Uiso 1 1 calc R . .
H23C H 0.1927 0.3266 0.5996 0.160 Uiso 1 1 calc R . .
C22 C 0.2743(16) 0.2201(8) 0.6588(12) 0.106(7) Uani 1 1 d . . .
H22A H 0.2106 0.2313 0.6196 0.159 Uiso 1 1 calc R . .
H22B H 0.2681 0.1850 0.6865 0.159 Uiso 1 1 calc R . .
H22C H 0.3206 0.2172 0.6213 0.159 Uiso 1 1 calc R . .
C2 C 0.1597(17) 0.4230(8) 0.9941(14) 0.101(7) Uani 1 1 d . . .
H2 H 0.1825 0.4318 1.0578 0.122 Uiso 1 1 calc R . .
C16 C 0.3674(12) 0.2506(7) 0.8284(13) 0.070(5) Uani 1 1 d . . .
C8 C 0.1090(19) 0.6049(11) 1.031(2) 0.117(8) Uani 1 1 d . . .
C21 C 0.3936(15) 0.1974(8) 0.8722(14) 0.101(6) Uani 1 1 d . . .
H21A H 0.4302 0.1769 0.8370 0.151 Uiso 1 1 calc R . .
H21B H 0.3342 0.1777 0.8726 0.151 Uiso 1 1 calc R . .
H21C H 0.4338 0.2022 0.9358 0.151 Uiso 1 1 calc R . .
C1 C 0.1856(15) 0.3733(8) 0.9661(13) 0.087(6) Uani 1 1 d . . .
H1 H 0.2215 0.3487 1.0107 0.105 Uiso 1 1 calc R . .
C6 C 0.0523(14) 0.6959(9) 0.9889(15) 0.095(6) Uani 1 1 d . . .
H6 H 0.0155 0.7202 0.9442 0.114 Uiso 1 1 calc R . .
C5 C 0.1010(13) 0.3939(8) 0.8160(13) 0.086(5) Uani 1 1 d . . .
H5 H 0.0787 0.3842 0.7527 0.104 Uiso 1 1 calc R . .
C29 C -0.1265(19) 0.1154(10) 0.936(2) 0.107(7) Uani 1 1 d . . .
C10 C 0.1481(15) 0.6796(10) 1.1364(15) 0.097(6) Uani 1 1 d . . .
H10 H 0.1826 0.6923 1.1958 0.117 Uiso 1 1 calc R . .
C26 C -0.2412(14) 0.1842(9) 0.924(2) 0.098(7) Uani 1 1 d . . .
C3 C 0.106(2) 0.4590(9) 0.9384(19) 0.119(9) Uani 1 1 d . . .
C7 C 0.0552(18) 0.6392(10) 0.9636(17) 0.106(7) Uani 1 1 d . . .
H7 H 0.0217 0.6266 0.9038 0.127 Uiso 1 1 calc R . .
C4 C 0.0720(16) 0.4445(8) 0.847(2) 0.112(8) Uani 1 1 d . . .
H4 H 0.0298 0.4679 0.8041 0.135 Uiso 1 1 calc R . .
C30 C -0.1390(17) 0.1604(11) 1.0908(16) 0.139(9) Uani 1 1 d . . .
H30A H -0.0686 0.1553 1.1157 0.208 Uiso 1 1 calc R . .
H30B H -0.1737 0.1331 1.1164 0.208 Uiso 1 1 calc R . .
H30C H -0.1569 0.1963 1.1077 0.208 Uiso 1 1 calc R . .
C28 C -0.171(2) 0.1216(11) 0.844(3) 0.121(9) Uani 1 1 d . . .
C24 C 0.3636(15) 0.4056(8) 0.8270(16) 0.119(8) Uani 1 1 d . . .
H24A H 0.3058 0.4244 0.7898 0.179 Uiso 1 1 calc R . .
H24B H 0.4216 0.4190 0.8111 0.179 Uiso 1 1 calc R . .
H24C H 0.3703 0.4121 0.8928 0.179 Uiso 1 1 calc R . .
C9 C 0.1503(18) 0.6219(10) 1.118(2) 0.119(8) Uani 1 1 d . . .
H9 H 0.1798 0.5973 1.1659 0.143 Uiso 1 1 calc R . .
C31 C -0.3045(15) 0.2275(10) 0.9503(19) 0.146(10) Uani 1 1 d . . .
H31A H -0.3234 0.2539 0.9002 0.219 Uiso 1 1 calc R . .
H31B H -0.2676 0.2455 1.0070 0.219 Uiso 1 1 calc R . .
H31C H -0.3630 0.2109 0.9606 0.219 Uiso 1 1 calc R . .
C33 C -0.159(3) 0.0900(13) 0.763(2) 0.24(2) Uani 1 1 d . . .
H33A H -0.1648 0.0515 0.7743 0.358 Uiso 1 1 calc R . .
H33B H -0.0943 0.0972 0.7540 0.358 Uiso 1 1 calc R . .
H33C H -0.2092 0.1006 0.7072 0.358 Uiso 1 1 calc R . .
C34 C -0.0437(19) 0.0764(11) 0.980(3) 0.211(18) Uani 1 1 d . . .
H34A H 0.0017 0.0746 0.9413 0.317 Uiso 1 1 calc R . .
H34B H -0.0707 0.0405 0.9841 0.317 Uiso 1 1 calc R . .
H34C H -0.0092 0.0890 1.0418 0.317 Uiso 1 1 calc R . .
C32 C -0.317(2) 0.1868(13) 0.742(2) 0.207(16) Uani 1 1 d . . .
H32A H -0.3808 0.1694 0.7338 0.311 Uiso 1 1 calc R . .
H32B H -0.2928 0.1790 0.6885 0.311 Uiso 1 1 calc R . .
H32C H -0.3245 0.2258 0.7475 0.311 Uiso 1 1 calc R . .
C11 C 0.068(3) 0.5158(13) 0.951(2) 0.219(19) Uani 1 1 d D . .
H11 H 0.0111 0.5308 0.9114 0.263 Uiso 1 1 calc R . .
C12 C 0.1241(19) 0.5417(11) 1.024(2) 0.147(10) Uani 1 1 d D . .
H12 H 0.1717 0.5231 1.0698 0.177 Uiso 1 1 calc R . .
N2 N 0.1001(11) 0.7154(6) 1.0740(11) 0.079(4) Uani 1 1 d . . .
S2 S 0.1543(6) 0.0752(4) 0.7805(5) 0.143(3) Uani 1 1 d D . .
S1 S 0.4288(6) 0.6662(5) 0.3152(6) 0.147(3) Uani 1 1 d D . .
O7 O 0.5119(14) 0.7001(8) 0.3675(14) 0.171(8) Uani 1 1 d . . .
F5 F 0.2969(19) 0.0600(18) 0.9171(17) 0.35(2) Uani 1 1 d D . .
O8 O 0.140(2) 0.1309(9) 0.818(2) 0.276(15) Uani 1 1 d . . .
F1 F 0.370(2) 0.5702(13) 0.332(3) 0.37(2) Uani 1 1 d D . .
F2 F 0.439(2) 0.6114(12) 0.4585(18) 0.271(13) Uani 1 1 d D . .
F3 F 0.5277(18) 0.5835(10) 0.370(2) 0.317(16) Uani 1 1 d D . .
C35 C 0.439(3) 0.6027(17) 0.372(3) 0.23(2) Uani 1 1 d D . .
O9 O 0.213(2) 0.0686(16) 0.7277(14) 0.32(2) Uani 1 1 d . . .
O10 O 0.065(2) 0.0513(13) 0.7603(19) 0.293(16) Uani 1 1 d . . .
O5 O 0.3337(13) 0.6841(11) 0.3198(15) 0.207(10) Uani 1 1 d . . .
O6 O 0.4292(16) 0.6481(14) 0.2231(15) 0.265(15) Uani 1 1 d . . .
O11 O 0.459(2) 0.0629(15) 0.650(2) 0.37(2) Uani 1 1 d . . .
F4 F 0.1764(18) 0.0552(14) 0.9570(15) 0.270(13) Uani 1 1 d D . .
F6 F 0.222(3) -0.0054(11) 0.872(3) 0.38(2) Uani 1 1 d D . .
C36 C 0.202(3) 0.0442(16) 0.886(2) 0.36(5) Uani 1 1 d D . .
O12 O 0.623(3) 0.0395(10) 0.8351(18) 0.35(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.0685(4) 0.0594(4) 0.0593(4) -0.0024(3) 0.0218(3) -0.0044(4)
Ir2 0.0668(4) 0.0739(5) 0.0837(5) -0.0037(4) 0.0273(4) -0.0075(4)
O3 0.069(8) 0.087(9) 0.075(8) 0.002(6) 0.028(6) -0.014(7)
O4 0.063(7) 0.075(8) 0.079(8) 0.006(6) 0.020(6) -0.007(6)
O2 0.077(7) 0.059(7) 0.056(6) 0.007(5) 0.021(6) -0.004(6)
O1 0.074(7) 0.075(8) 0.052(7) -0.007(6) 0.010(6) -0.007(6)
C15 0.063(10) 0.080(13) 0.064(11) -0.004(10) 0.023(8) 0.010(10)
C18 0.086(13) 0.096(14) 0.053(11) 0.003(10) 0.027(10) -0.012(11)
C19 0.070(12) 0.091(15) 0.093(14) -0.010(12) 0.037(11) -0.033(11)
N1 0.087(10) 0.064(9) 0.069(10) 0.025(8) 0.025(8) 0.005(8)
C17 0.086(12) 0.076(13) 0.062(12) 0.000(10) 0.041(10) -0.005(10)
C25 0.068(13) 0.107(17) 0.094(16) 0.036(14) 0.022(12) -0.022(12)
C20 0.078(13) 0.17(2) 0.101(17) -0.028(14) 0.018(12) 0.017(14)
C13 0.063(11) 0.043(9) 0.092(14) -0.008(9) 0.034(10) -0.021(8)
C27 0.085(15) 0.14(2) 0.091(17) -0.011(16) 0.010(14) -0.072(16)
C14 0.076(12) 0.057(10) 0.061(11) 0.010(8) 0.037(10) 0.017(9)
C23 0.134(18) 0.098(16) 0.100(16) 0.013(12) 0.053(14) 0.007(14)
C22 0.15(2) 0.101(16) 0.073(13) -0.029(11) 0.037(13) -0.023(13)
C2 0.17(2) 0.056(12) 0.077(13) -0.008(11) 0.031(13) 0.034(13)
C16 0.057(10) 0.070(12) 0.095(14) -0.003(11) 0.041(10) 0.008(9)
C8 0.113(19) 0.11(2) 0.15(3) -0.03(2) 0.074(19) -0.007(17)
C21 0.095(14) 0.101(17) 0.107(15) 0.009(12) 0.028(12) 0.040(13)
C1 0.119(15) 0.084(14) 0.065(13) 0.016(10) 0.035(11) 0.023(12)
C6 0.086(14) 0.105(18) 0.097(16) -0.020(13) 0.031(12) -0.015(13)
C5 0.095(14) 0.096(16) 0.064(12) 0.000(11) 0.013(10) -0.003(12)
C29 0.12(2) 0.081(16) 0.14(2) 0.003(17) 0.068(18) -0.004(15)
C10 0.094(15) 0.104(17) 0.092(16) -0.002(13) 0.024(12) 0.001(14)
C26 0.051(11) 0.097(16) 0.15(2) -0.003(15) 0.039(13) -0.009(11)
C3 0.17(2) 0.075(16) 0.12(2) -0.033(15) 0.049(18) 0.023(15)
C7 0.116(18) 0.102(19) 0.101(17) -0.023(15) 0.032(14) -0.020(15)
C4 0.108(16) 0.047(13) 0.19(3) 0.026(15) 0.047(17) 0.026(12)
C30 0.13(2) 0.18(3) 0.12(2) 0.026(17) 0.059(16) -0.038(18)
C28 0.11(2) 0.084(18) 0.19(3) -0.04(2) 0.08(2) -0.051(16)
C24 0.134(18) 0.072(14) 0.17(2) -0.001(13) 0.065(16) -0.039(13)
C9 0.14(2) 0.074(16) 0.16(2) 0.022(16) 0.075(19) 0.042(15)
C31 0.088(16) 0.14(2) 0.23(3) 0.03(2) 0.082(18) -0.005(16)
C33 0.31(4) 0.19(3) 0.28(4) -0.17(3) 0.17(4) -0.14(3)
C34 0.15(2) 0.12(2) 0.42(5) 0.11(3) 0.17(3) 0.04(2)
C32 0.18(3) 0.23(4) 0.16(3) 0.01(2) -0.05(2) -0.10(3)
C11 0.32(5) 0.14(3) 0.18(3) -0.07(2) 0.03(3) 0.09(3)
C12 0.17(2) 0.10(2) 0.20(3) -0.038(19) 0.09(2) -0.018(18)
N2 0.073(10) 0.093(12) 0.074(10) 0.000(9) 0.025(8) -0.008(9)
S2 0.129(6) 0.185(8) 0.099(5) -0.017(5) 0.004(5) -0.015(6)
S1 0.110(6) 0.203(9) 0.126(7) 0.001(6) 0.031(5) 0.006(6)
O7 0.137(15) 0.175(19) 0.186(19) -0.023(13) 0.019(14) -0.030(13)
F5 0.25(3) 0.61(6) 0.144(18) 0.15(3) -0.046(18) -0.11(3)
O8 0.35(4) 0.129(19) 0.40(4) -0.06(2) 0.19(3) 0.03(2)
F1 0.29(3) 0.27(3) 0.56(6) -0.04(3) 0.13(3) -0.18(3)
F2 0.29(3) 0.29(3) 0.22(3) 0.08(2) 0.06(2) -0.03(2)
F3 0.21(2) 0.21(2) 0.55(5) 0.08(3) 0.14(3) 0.059(19)
C35 0.17(4) 0.32(7) 0.23(5) -0.05(5) 0.13(4) -0.03(4)
O9 0.32(3) 0.57(6) 0.089(15) 0.01(2) 0.086(18) 0.18(4)
O10 0.20(2) 0.37(4) 0.24(3) -0.10(2) -0.06(2) -0.10(3)
O5 0.102(13) 0.34(3) 0.19(2) 0.031(18) 0.047(13) 0.039(17)
O6 0.162(18) 0.53(5) 0.112(16) -0.05(2) 0.046(14) -0.06(2)
O11 0.24(3) 0.51(5) 0.37(4) 0.30(4) 0.11(3) 0.11(3)
F4 0.25(3) 0.39(4) 0.154(19) 0.00(2) 0.036(17) 0.05(3)
F6 0.33(4) 0.18(3) 0.59(6) 0.04(3) 0.07(4) -0.02(2)
C36 0.66(13) 0.24(5) 0.12(4) -0.13(4) -0.02(5) 0.11(7)
O12 0.69(6) 0.20(2) 0.22(2) -0.046(18) 0.20(3) -0.25(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 C15 2.125(16) . ?
Ir1 N1 2.135(14) . ?
Ir1 C17 2.139(15) . ?
Ir1 C18 2.145(16) . ?
Ir1 O2 2.148(9) . ?
Ir1 C19 2.153(16) . ?
Ir1 C16 2.155(15) . ?
Ir1 O1 2.185(10) . ?
Ir2 N2 2.099(16) 3_567 ?
Ir2 C27 2.111(18) . ?
Ir2 C26 2.112(17) . ?
Ir2 C25 2.131(17) . ?
Ir2 O4 2.139(10) . ?
Ir2 O3 2.167(10) . ?
Ir2 C28 2.18(2) . ?
Ir2 C29 2.21(2) . ?
O3 C14 1.242(18) . ?
O4 C13 1.267(17) . ?
O2 C13 1.250(16) . ?
O1 C14 1.227(16) . ?
C15 C16 1.43(2) . ?
C15 C19 1.43(2) . ?
C15 C20 1.51(2) . ?
C18 C19 1.41(2) . ?
C18 C17 1.44(2) . ?
C18 C23 1.48(2) . ?
C19 C24 1.54(2) . ?
N1 C1 1.301(19) . ?
N1 C5 1.33(2) . ?
C17 C16 1.43(2) . ?
C17 C22 1.46(2) . ?
C25 C26 1.41(3) . ?
C25 C30 1.43(3) . ?
C25 C29 1.45(3) . ?
C13 C14 1.50(2) . ?
C27 C26 1.43(3) . ?
C27 C28 1.44(3) . ?
C27 C32 1.53(3) . ?
C2 C3 1.30(3) . ?
C2 C1 1.36(2) . ?
C16 C21 1.45(2) . ?
C8 C9 1.32(3) . ?
C8 C7 1.36(3) . ?
C8 C12 1.56(3) . ?
C6 N2 1.34(2) . ?
C6 C7 1.43(3) . ?
C5 C4 1.41(2) . ?
C29 C28 1.34(3) . ?
C29 C34 1.50(3) . ?
C10 N2 1.31(2) . ?
C10 C9 1.43(3) . ?
C26 C31 1.49(3) . ?
C3 C4 1.35(3) . ?
C3 C11 1.51(3) . ?
C28 C33 1.47(3) . ?
C11 C12 1.300(18) . ?
N2 Ir2 2.099(15) 3_567 ?
S2 O9 1.29(2) . ?
S2 O10 1.34(3) . ?
S2 O8 1.50(2) . ?
S2 C36 1.69(4) . ?
S1 O5 1.419(19) . ?
S1 O6 1.43(2) . ?
S1 O7 1.461(18) . ?
S1 C35 1.75(4) . ?
F5 C36 1.34(4) . ?
F1 C35 1.27(3) . ?
F2 C35 1.29(3) . ?
F3 C35 1.32(3) . ?
F4 C36 1.22(3) . ?
F6 C36 1.27(3) . ?

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
C15 Ir1 N1 111.0(6) . . ?
C15 Ir1 C17 66.1(6) . . ?
N1 Ir1 C17 151.7(6) . . ?
C15 Ir1 C18 66.1(7) . . ?
N1 Ir1 C18 112.6(6) . . ?
C17 Ir1 C18 39.4(6) . . ?
C15 Ir1 O2 107.6(5) . . ?
N1 Ir1 O2 84.2(4) . . ?
C17 Ir1 O2 124.0(6) . . ?
C18 Ir1 O2 163.1(6) . . ?
C15 Ir1 C19 39.2(6) . . ?
N1 Ir1 C19 94.8(6) . . ?
C17 Ir1 C19 64.6(7) . . ?
C18 Ir1 C19 38.3(6) . . ?
O2 Ir1 C19 143.6(6) . . ?
C15 Ir1 C16 39.0(6) . . ?
N1 Ir1 C16 149.7(6) . . ?
C17 Ir1 C16 38.9(6) . . ?
C18 Ir1 C16 65.3(7) . . ?
O2 Ir1 C16 99.7(5) . . ?
C19 Ir1 C16 64.3(7) . . ?
C15 Ir1 O1 162.4(5) . . ?
N1 Ir1 O1 86.4(5) . . ?
C17 Ir1 O1 97.6(6) . . ?
C18 Ir1 O1 105.9(6) . . ?
O2 Ir1 O1 75.5(4) . . ?
C19 Ir1 O1 140.9(6) . . ?
C16 Ir1 O1 123.8(6) . . ?
N2 Ir2 C27 117.7(10) 3_567 . ?
N2 Ir2 C26 96.4(7) 3_567 . ?
C27 Ir2 C26 39.6(8) . . ?
N2 Ir2 C25 110.5(8) 3_567 . ?
C27 Ir2 C25 65.8(8) . . ?
C26 Ir2 C25 38.9(7) . . ?
N2 Ir2 O4 82.7(5) 3_567 . ?
C27 Ir2 O4 159.6(9) . . ?
C26 Ir2 O4 144.4(8) . . ?
C25 Ir2 O4 108.2(6) . . ?
N2 Ir2 O3 83.0(5) 3_567 . ?
C27 Ir2 O3 105.0(7) . . ?
C26 Ir2 O3 138.8(8) . . ?
C25 Ir2 O3 165.9(7) . . ?
O4 Ir2 O3 76.6(4) . . ?
N2 Ir2 C28 157.0(10) 3_567 . ?
C27 Ir2 C28 39.3(8) . . ?
C26 Ir2 C28 65.0(8) . . ?
C25 Ir2 C28 64.1(9) . . ?
O4 Ir2 C28 120.3(9) . . ?
O3 Ir2 C28 101.9(9) . . ?
N2 Ir2 C29 148.8(9) 3_567 . ?
C27 Ir2 C29 63.4(10) . . ?
C26 Ir2 C29 64.1(8) . . ?
C25 Ir2 C29 39.1(8) . . ?
O4 Ir2 C29 99.2(8) . . ?
O3 Ir2 C29 127.9(8) . . ?
C28 Ir2 C29 35.6(8) . . ?
C14 O3 Ir2 113.5(10) . . ?
C13 O4 Ir2 112.6(10) . . ?
C13 O2 Ir1 113.7(10) . . ?
C14 O1 Ir1 114.5(11) . . ?
C16 C15 C19 106.3(15) . . ?
C16 C15 C20 127.0(17) . . ?
C19 C15 C20 126.3(17) . . ?
C16 C15 Ir1 71.7(9) . . ?
C19 C15 Ir1 71.5(9) . . ?
C20 C15 Ir1 126.9(12) . . ?
C19 C18 C17 107.2(16) . . ?
C19 C18 C23 128.4(19) . . ?
C17 C18 C23 124.4(17) . . ?
C19 C18 Ir1 71.2(9) . . ?
C17 C18 Ir1 70.1(9) . . ?
C23 C18 Ir1 126.3(13) . . ?
C18 C19 C15 109.9(17) . . ?
C18 C19 C24 125.9(19) . . ?
C15 C19 C24 124.2(18) . . ?
C18 C19 Ir1 70.5(9) . . ?
C15 C19 Ir1 69.3(10) . . ?
C24 C19 Ir1 124.5(13) . . ?
C1 N1 C5 118.5(16) . . ?
C1 N1 Ir1 120.4(12) . . ?
C5 N1 Ir1 120.0(13) . . ?
C16 C17 C18 107.6(15) . . ?
C16 C17 C22 127.3(18) . . ?
C18 C17 C22 124.9(17) . . ?
C16 C17 Ir1 71.2(8) . . ?
C18 C17 Ir1 70.5(9) . . ?
C22 C17 Ir1 127.7(13) . . ?
C26 C25 C30 127(2) . . ?
C26 C25 C29 106(2) . . ?
C30 C25 C29 126(2) . . ?
C26 C25 Ir2 69.8(10) . . ?
C30 C25 Ir2 126.9(14) . . ?
C29 C25 Ir2 73.2(12) . . ?
O2 C13 O4 122.3(16) . . ?
O2 C13 C14 119.0(14) . . ?
O4 C13 C14 118.7(14) . . ?
C26 C27 C28 107(2) . . ?
C26 C27 C32 123(3) . . ?
C28 C27 C32 131(3) . . ?
C26 C27 Ir2 70.3(10) . . ?
C28 C27 Ir2 72.8(12) . . ?
C32 C27 Ir2 124.0(16) . . ?
O1 C14 O3 126.7(16) . . ?
O1 C14 C13 116.4(16) . . ?
O3 C14 C13 116.8(14) . . ?
C3 C2 C1 125(2) . . ?
C15 C16 C17 108.7(16) . . ?
C15 C16 C21 124.7(18) . . ?
C17 C16 C21 126.5(17) . . ?
C15 C16 Ir1 69.4(9) . . ?
C17 C16 Ir1 69.9(9) . . ?
C21 C16 Ir1 123.8(12) . . ?
C9 C8 C7 122(3) . . ?
C9 C8 C12 110(3) . . ?
C7 C8 C12 128(3) . . ?
N1 C1 C2 120.3(18) . . ?
N2 C6 C7 123(2) . . ?
N1 C5 C4 120.2(18) . . ?
C28 C29 C25 110(2) . . ?
C28 C29 C34 127(3) . . ?
C25 C29 C34 124(3) . . ?
C28 C29 Ir2 71.0(14) . . ?
C25 C29 Ir2 67.7(11) . . ?
C34 C29 Ir2 124.2(16) . . ?
N2 C10 C9 124(2) . . ?
C25 C26 C27 108(2) . . ?
C25 C26 C31 124(2) . . ?
C27 C26 C31 128(3) . . ?
C25 C26 Ir2 71.3(10) . . ?
C27 C26 Ir2 70.1(11) . . ?
C31 C26 Ir2 123.6(14) . . ?
C2 C3 C4 116.2(19) . . ?
C2 C3 C11 135(3) . . ?
C4 C3 C11 109(2) . . ?
C8 C7 C6 117(2) . . ?
C3 C4 C5 120(2) . . ?
C29 C28 C27 109(2) . . ?
C29 C28 C33 130(3) . . ?
C27 C28 C33 121(4) . . ?
C29 C28 Ir2 73.4(15) . . ?
C27 C28 Ir2 67.9(12) . . ?
C33 C28 Ir2 127.6(18) . . ?
C8 C9 C10 118(2) . . ?
C12 C11 C3 114(3) . . ?
C11 C12 C8 118(3) . . ?
C10 N2 C6 116.9(19) . . ?
C10 N2 Ir2 121.2(15) . 3_567 ?
C6 N2 Ir2 121.8(14) . 3_567 ?
O9 S2 O10 122(2) . . ?
O9 S2 O8 121(2) . . ?
O10 S2 O8 105.1(19) . . ?
O9 S2 C36 110(2) . . ?
O10 S2 C36 97(2) . . ?
O8 S2 C36 97.2(17) . . ?
O5 S1 O6 112.7(14) . . ?
O5 S1 O7 115.0(15) . . ?
O6 S1 O7 117.9(14) . . ?
O5 S1 C35 102.0(16) . . ?
O6 S1 C35 99.1(19) . . ?
O7 S1 C35 107.2(16) . . ?
F1 C35 F2 110(3) . . ?
F1 C35 F3 112(4) . . ?
F2 C35 F3 109(4) . . ?
F1 C35 S1 112(3) . . ?
F2 C35 S1 108(3) . . ?
F3 C35 S1 105(2) . . ?
F4 C36 F6 119(4) . . ?
F4 C36 F5 98(3) . . ?
F6 C36 F5 95(4) . . ?
F4 C36 S2 124(3) . . ?
F6 C36 S2 109(3) . . ?
F5 C36 S2 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.175


data_g:\data\jgx\hyf\70623c\work\f70623c
_database_code_depnum_ccdc_archive 'CCDC 665362'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H84 Cl2 F12 Ir4 N4 O20 S4'
_chemical_formula_weight         2545.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.607(3)
_cell_length_b                   14.302(3)
_cell_length_c                   24.551(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.230(4)
_cell_angle_gamma                90.00
_cell_volume                     4309.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    878
_cell_measurement_theta_min      2.529
_cell_measurement_theta_max      20.674

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2460
_exptl_absorpt_coefficient_mu    6.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_process_details   sadabs

_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_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        6.74
_diffrn_reflns_number            17921
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7573
_reflns_number_gt                4699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. One of the two triflate
anions is slightly disordered so 9 bond distances were restrained by DFIX
instructions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7573
_refine_ls_number_parameters     570
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.36003(4) 0.41143(3) 0.207194(17) 0.04143(14) Uani 1 1 d . . .
Ir2 Ir 0.08618(4) 0.22962(3) 0.321177(19) 0.04708(15) Uani 1 1 d . . .
F1 F 0.0124(14) 0.0599(14) 0.0714(7) 0.229(9) Uani 1 1 d . . .
F2 F 0.1481(16) -0.0122(10) 0.0533(6) 0.208(8) Uani 1 1 d . . .
F3 F 0.1332(13) 0.1331(9) 0.0430(4) 0.174(6) Uani 1 1 d . . .
F4 F 0.1053(19) 0.705(2) 0.9605(9) 0.297(13) Uani 1 1 d . . .
F5 F 0.193(3) 0.664(2) 0.9022(10) 0.43(2) Uani 1 1 d . . .
F6 F 0.185(3) 0.797(2) 0.9188(11) 0.379(17) Uani 1 1 d . . .
N1 N 0.4123(8) 0.4546(7) 0.2915(3) 0.052(2) Uani 1 1 d . A .
N2 N 0.1889(8) 0.3131(7) 0.3818(4) 0.053(2) Uani 1 1 d . . .
O1 O 0.3415(6) 0.2778(5) 0.2459(3) 0.0457(18) Uani 1 1 d . A .
O2 O 0.1992(6) 0.4198(5) 0.2231(3) 0.0489(19) Uani 1 1 d . A .
O3 O 0.2322(6) 0.2074(5) 0.2924(3) 0.0462(19) Uani 1 1 d . A .
O4 O 0.0902(6) 0.3479(5) 0.2675(3) 0.0501(19) Uani 1 1 d . . .
O5 O 0.1512(17) 0.0019(8) 0.1702(6) 0.193(8) Uani 1 1 d . . .
O6 O 0.2961(14) 0.0761(13) 0.1418(8) 0.208(8) Uani 1 1 d . . .
O7 O 0.1508(10) 0.1716(9) 0.1596(5) 0.118(4) Uani 1 1 d . . .
O8 O 0.309(2) 0.6344(19) 1.0145(11) 0.327(15) Uani 1 1 d . . .
O9 O 0.3928(16) 0.7387(12) 0.9628(8) 0.214(8) Uani 1 1 d . . .
O10 O 0.308(2) 0.7928(18) 1.0298(9) 0.295(14) Uani 1 1 d . . .
S1 S 0.1885(5) 0.0792(4) 0.1466(2) 0.1144(16) Uani 1 1 d . . .
S2 S 0.3114(5) 0.7254(5) 0.9906(3) 0.132(2) Uani 1 1 d . . .
C1 C 0.5011(17) 0.5470(12) 0.4599(6) 0.110(6) Uani 1 1 d . . .
H1 H 0.4985 0.6153 0.4623 0.132 Uiso 1 1 calc R . .
C2 C 0.4072(16) 0.4907(13) 0.4994(8) 0.124(7) Uani 1 1 d . . .
H2 H 0.3684 0.5378 0.5164 0.148 Uiso 1 1 calc R . .
C3 C 0.3678(11) 0.5296(9) 0.3104(5) 0.061(3) Uani 1 1 d . . .
H3 H 0.3125 0.5611 0.2856 0.074 Uiso 1 1 calc R A .
C4 C 0.3983(12) 0.5612(9) 0.3623(5) 0.066(4) Uani 1 1 d . A .
H4 H 0.3658 0.6143 0.3731 0.080 Uiso 1 1 calc R . .
C5 C 0.4788(12) 0.5146(9) 0.4003(5) 0.064(4) Uani 1 1 d . . .
C6 C 0.5273(11) 0.4371(9) 0.3824(5) 0.070(4) Uani 1 1 d . A .
H6 H 0.5820 0.4046 0.4069 0.083 Uiso 1 1 calc R . .
C7 C 0.4924(10) 0.4090(8) 0.3270(5) 0.058(3) Uani 1 1 d . . .
H7 H 0.5252 0.3578 0.3143 0.069 Uiso 1 1 calc R A .
C8 C 0.1599(12) 0.3999(9) 0.3948(5) 0.068(4) Uani 1 1 d . . .
H8 H 0.0933 0.4246 0.3759 0.081 Uiso 1 1 calc R . .
C9 C 0.2265(13) 0.4515(10) 0.4348(5) 0.072(4) Uani 1 1 d . . .
H9 H 0.2026 0.5100 0.4435 0.086 Uiso 1 1 calc R . .
C10 C 0.3270(13) 0.4216(10) 0.4631(5) 0.071(4) Uani 1 1 d . . .
C11 C 0.3556(11) 0.3334(10) 0.4511(5) 0.067(4) Uani 1 1 d . . .
H11 H 0.4215 0.3078 0.4701 0.080 Uiso 1 1 calc R . .
C12 C 0.2833(12) 0.2812(10) 0.4090(5) 0.070(4) Uani 1 1 d . . .
H12 H 0.3041 0.2216 0.4005 0.085 Uiso 1 1 calc R . .
C13 C 0.2566(9) 0.2737(8) 0.2636(4) 0.042(3) Uani 1 1 d . . .
C14 C 0.1762(9) 0.3523(7) 0.2497(4) 0.042(3) Uani 1 1 d . A .
C15 C 0.3492(10) 0.3858(7) 0.1195(3) 0.035(5) Uani 0.55 1 d PG A 1
C16 C 0.3213(7) 0.4802(9) 0.1260(3) 0.047(7) Uani 0.55 1 d PG A 1
C17 C 0.4118(11) 0.5243(6) 0.1613(4) 0.059(7) Uani 0.55 1 d PG A 1
C18 C 0.4956(7) 0.4571(10) 0.1766(3) 0.065(8) Uiso 0.55 1 d PG A 1
C19 C 0.4569(10) 0.3715(7) 0.1507(4) 0.068(9) Uani 0.55 1 d PG A 1
C20 C 0.2770(19) 0.3134(13) 0.0852(5) 0.123(16) Uani 0.55 1 d PG A 1
H20A H 0.2050 0.3180 0.0918 0.185 Uiso 0.55 1 calc PR A 1
H20B H 0.3059 0.2522 0.0958 0.185 Uiso 0.55 1 calc PR A 1
H20C H 0.2739 0.3236 0.0463 0.185 Uiso 0.55 1 calc PR A 1
C21 C 0.2143(11) 0.5257(17) 0.1000(6) 0.114(16) Uani 0.55 1 d PG A 1
H21A H 0.1993 0.5741 0.1243 0.171 Uiso 0.55 1 calc PR A 1
H21B H 0.1574 0.4798 0.0945 0.171 Uiso 0.55 1 calc PR A 1
H21C H 0.2179 0.5524 0.0646 0.171 Uiso 0.55 1 calc PR A 1
C22 C 0.418(2) 0.6248(8) 0.1795(7) 0.18(3) Uani 0.55 1 d PG A 1
H22A H 0.3599 0.6594 0.1558 0.276 Uiso 0.55 1 calc PR A 1
H22B H 0.4867 0.6507 0.1767 0.276 Uiso 0.55 1 calc PR A 1
H22C H 0.4109 0.6287 0.2176 0.276 Uiso 0.55 1 calc PR A 1
C23 C 0.6063(10) 0.474(2) 0.2138(5) 0.15(2) Uani 0.55 1 d PG A 1
H23A H 0.6447 0.4154 0.2211 0.228 Uiso 0.55 1 calc PR A 1
H23B H 0.5985 0.5006 0.2485 0.228 Uiso 0.55 1 calc PR A 1
H23C H 0.6466 0.5158 0.1957 0.228 Uiso 0.55 1 calc PR A 1
C24 C 0.5193(19) 0.2813(12) 0.1556(8) 0.126(18) Uani 0.55 1 d PG A 1
H24A H 0.5880 0.2916 0.1460 0.188 Uiso 0.55 1 calc PR A 1
H24B H 0.4781 0.2359 0.1306 0.188 Uiso 0.55 1 calc PR A 1
H24C H 0.5317 0.2586 0.1933 0.188 Uiso 0.55 1 calc PR A 1
C15' C 0.3155(7) 0.4476(9) 0.1222(3) 0.081(14) Uani 0.45 1 d PG A 2
C16' C 0.3732(11) 0.5224(6) 0.1524(4) 0.079(12) Uiso 0.45 1 d PG A 2
C17' C 0.4785(9) 0.4906(9) 0.1778(3) 0.062(9) Uiso 0.45 1 d PG A 2
C18' C 0.4859(8) 0.3961(9) 0.1632(4) 0.065(11) Uani 0.45 1 d PG A 2
C19' C 0.3851(11) 0.3695(6) 0.1288(4) 0.087(16) Uiso 0.45 1 d PG A 2
C20' C 0.2003(9) 0.4506(18) 0.0888(5) 0.19(4) Uani 0.45 1 d PG A 2
H20D H 0.1864 0.5099 0.0703 0.288 Uiso 0.45 1 calc PR A 2
H20E H 0.1516 0.4422 0.1133 0.288 Uiso 0.45 1 calc PR A 2
H20F H 0.1890 0.4015 0.0614 0.288 Uiso 0.45 1 calc PR A 2
C21' C 0.330(2) 0.6189(9) 0.1569(8) 0.20(4) Uani 0.45 1 d PG A 2
H21D H 0.3454 0.6572 0.1274 0.300 Uiso 0.45 1 calc PR A 2
H21E H 0.3647 0.6453 0.1925 0.300 Uiso 0.45 1 calc PR A 2
H21F H 0.2529 0.6161 0.1536 0.300 Uiso 0.45 1 calc PR A 2
C22' C 0.5671(16) 0.5472(17) 0.2139(5) 0.17(3) Uani 0.45 1 d PG A 2
H22D H 0.6099 0.5766 0.1910 0.248 Uiso 0.45 1 calc PR A 2
H22E H 0.6128 0.5072 0.2407 0.248 Uiso 0.45 1 calc PR A 2
H22F H 0.5355 0.5943 0.2331 0.248 Uiso 0.45 1 calc PR A 2
C23' C 0.5836(13) 0.3346(17) 0.1810(7) 0.14(3) Uani 0.45 1 d PG A 2
H23D H 0.6482 0.3724 0.1893 0.216 Uiso 0.45 1 calc PR A 2
H23E H 0.5874 0.2918 0.1514 0.216 Uiso 0.45 1 calc PR A 2
H23F H 0.5780 0.3002 0.2138 0.216 Uiso 0.45 1 calc PR A 2
C24' C 0.357(2) 0.2749(8) 0.1038(7) 0.24(5) Uani 0.45 1 d PG A 2
H24D H 0.3752 0.2719 0.0679 0.365 Uiso 0.45 1 calc PR A 2
H24E H 0.2803 0.2639 0.0992 0.365 Uiso 0.45 1 calc PR A 2
H24F H 0.3972 0.2281 0.1280 0.365 Uiso 0.45 1 calc PR A 2
C25 C -0.0395(10) 0.1397(9) 0.2763(5) 0.055(3) Uani 1 1 d . . .
C26 C 0.0325(10) 0.0893(8) 0.3215(5) 0.056(3) Uani 1 1 d . . .
C27 C 0.0286(11) 0.1328(9) 0.3736(5) 0.059(3) Uani 1 1 d . . .
C28 C -0.0451(10) 0.2100(9) 0.3614(6) 0.061(3) Uani 1 1 d . . .
C29 C -0.0860(10) 0.2121(8) 0.3025(6) 0.062(4) Uani 1 1 d . . .
C30 C -0.0631(11) 0.1133(10) 0.2160(5) 0.085(5) Uani 1 1 d . . .
H30A H -0.0863 0.1676 0.1934 0.128 Uiso 1 1 calc R . .
H30B H -0.1197 0.0670 0.2086 0.128 Uiso 1 1 calc R . .
H30C H 0.0016 0.0882 0.2071 0.128 Uiso 1 1 calc R . .
C31 C 0.0997(12) 0.0041(9) 0.3120(6) 0.087(5) Uani 1 1 d . . .
H31A H 0.1668 0.0029 0.3399 0.131 Uiso 1 1 calc R . .
H31B H 0.1152 0.0080 0.2755 0.131 Uiso 1 1 calc R . .
H31C H 0.0592 -0.0519 0.3145 0.131 Uiso 1 1 calc R . .
C32 C 0.0878(11) 0.0984(10) 0.4313(5) 0.089(5) Uani 1 1 d . . .
H32A H 0.1084 0.1510 0.4557 0.134 Uiso 1 1 calc R . .
H32B H 0.1519 0.0644 0.4283 0.134 Uiso 1 1 calc R . .
H32C H 0.0405 0.0582 0.4462 0.134 Uiso 1 1 calc R . .
C33 C -0.0769(13) 0.2722(10) 0.4040(7) 0.107(6) Uani 1 1 d . . .
H33A H -0.0616 0.3360 0.3965 0.160 Uiso 1 1 calc R . .
H33B H -0.0362 0.2551 0.4407 0.160 Uiso 1 1 calc R . .
H33C H -0.1534 0.2653 0.4022 0.160 Uiso 1 1 calc R . .
C34 C -0.1641(10) 0.2827(10) 0.2722(7) 0.096(5) Uani 1 1 d . . .
H34A H -0.1448 0.2989 0.2377 0.144 Uiso 1 1 calc R . .
H34B H -0.1614 0.3376 0.2950 0.144 Uiso 1 1 calc R . .
H34C H -0.2365 0.2573 0.2643 0.144 Uiso 1 1 calc R . .
C35 C 0.114(3) 0.0703(19) 0.0761(9) 0.144(10) Uani 1 1 d . . .
C36 C 0.196(4) 0.711(3) 0.946(2) 0.223(15) Uani 1 1 d U . .
C37 C 0.462(3) 0.041(2) 0.4951(6) 0.40(3) Uani 1 1 d D . .
H37A H 0.5020 0.0971 0.5084 0.476 Uiso 1 1 calc R . .
H37B H 0.4070 0.0318 0.5167 0.476 Uiso 1 1 calc R . .
Cl1 Cl 0.3989(6) 0.0542(5) 0.4263(3) 0.191(3) Uani 1 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 0.0430(3) 0.0457(3) 0.0356(2) -0.0016(2) 0.00891(18) -0.0017(2)
Ir2 0.0461(3) 0.0470(3) 0.0473(3) -0.0014(2) 0.0087(2) -0.0133(2)
F1 0.167(14) 0.30(2) 0.196(15) -0.020(14) -0.006(12) -0.118(16)
F2 0.35(3) 0.156(12) 0.145(11) -0.037(10) 0.121(13) -0.067(13)
F3 0.264(17) 0.168(11) 0.088(8) 0.021(8) 0.034(9) -0.052(11)
F4 0.21(2) 0.43(3) 0.27(2) -0.06(2) 0.106(18) -0.12(2)
F5 0.70(6) 0.37(3) 0.23(2) -0.19(2) 0.15(3) -0.23(4)
F6 0.47(5) 0.32(3) 0.27(3) 0.04(3) -0.06(3) 0.01(3)
N1 0.064(7) 0.062(6) 0.030(5) -0.007(5) 0.011(5) -0.019(5)
N2 0.045(6) 0.062(7) 0.048(6) -0.009(5) 0.005(5) -0.018(5)
O1 0.045(5) 0.042(4) 0.052(5) 0.006(4) 0.014(4) -0.005(4)
O2 0.052(5) 0.042(5) 0.054(5) 0.005(4) 0.017(4) -0.003(4)
O3 0.047(5) 0.036(4) 0.055(5) -0.003(4) 0.011(4) -0.004(3)
O4 0.047(5) 0.048(5) 0.059(5) 0.005(4) 0.018(4) -0.002(4)
O5 0.38(3) 0.069(9) 0.152(13) 0.017(9) 0.103(15) -0.025(11)
O6 0.131(14) 0.26(2) 0.25(2) -0.017(15) 0.069(13) 0.082(14)
O7 0.131(11) 0.121(10) 0.114(9) -0.022(8) 0.054(8) -0.015(8)
O8 0.38(4) 0.30(3) 0.31(3) 0.16(3) 0.09(3) -0.05(3)
O9 0.221(19) 0.236(19) 0.226(19) -0.031(15) 0.136(17) -0.093(16)
O10 0.40(3) 0.31(3) 0.21(2) -0.17(2) 0.14(2) -0.14(2)
S1 0.129(5) 0.121(5) 0.092(3) 0.005(3) 0.023(3) 0.020(4)
S2 0.117(5) 0.151(5) 0.139(5) 0.018(5) 0.054(4) -0.014(4)
C1 0.143(17) 0.090(12) 0.077(11) -0.013(10) -0.014(12) 0.007(12)
C2 0.130(17) 0.117(15) 0.101(14) -0.035(12) -0.023(14) 0.002(13)
C3 0.068(9) 0.064(9) 0.051(8) -0.015(7) 0.012(7) -0.008(7)
C4 0.087(10) 0.061(9) 0.055(8) -0.019(7) 0.022(8) -0.019(8)
C5 0.082(10) 0.060(9) 0.048(8) -0.021(7) 0.010(7) -0.034(8)
C6 0.080(10) 0.069(10) 0.048(8) 0.009(7) -0.009(7) -0.026(8)
C7 0.059(8) 0.061(8) 0.051(7) 0.007(7) 0.007(6) 0.004(7)
C8 0.083(10) 0.067(9) 0.054(8) -0.007(7) 0.020(7) -0.018(8)
C9 0.101(12) 0.064(9) 0.054(8) -0.020(7) 0.024(8) -0.015(9)
C10 0.087(11) 0.071(10) 0.050(8) -0.005(7) 0.006(7) -0.005(9)
C11 0.065(9) 0.087(10) 0.041(7) 0.012(7) -0.003(7) 0.000(8)
C12 0.076(10) 0.076(10) 0.056(8) -0.001(7) 0.008(7) -0.020(8)
C13 0.055(7) 0.041(7) 0.028(6) -0.005(5) 0.008(5) -0.014(6)
C14 0.046(7) 0.039(7) 0.042(6) 0.003(5) 0.012(6) -0.005(6)
C15 0.052(14) 0.036(13) 0.015(10) -0.007(9) 0.005(9) -0.008(11)
C16 0.033(16) 0.064(15) 0.043(18) 0.031(11) 0.009(13) -0.011(11)
C17 0.11(2) 0.026(13) 0.064(15) 0.013(11) 0.070(15) -0.006(13)
C19 0.11(3) 0.073(18) 0.046(15) 0.020(15) 0.061(18) 0.029(19)
C20 0.20(4) 0.12(3) 0.048(17) -0.019(19) 0.02(2) -0.07(3)
C21 0.07(2) 0.17(4) 0.12(3) 0.07(2) 0.05(2) 0.07(2)
C22 0.39(8) 0.08(3) 0.13(4) -0.03(2) 0.15(5) -0.11(4)
C23 0.07(2) 0.32(7) 0.05(2) 0.02(3) -0.010(16) -0.07(3)
C24 0.15(4) 0.09(3) 0.16(4) 0.02(2) 0.11(3) 0.07(3)
C15' 0.09(4) 0.12(4) 0.03(2) 0.00(2) 0.01(2) 0.01(3)
C18' 0.038(15) 0.10(3) 0.07(2) 0.04(2) 0.027(15) 0.052(18)
C20' 0.05(2) 0.43(11) 0.09(3) 0.10(5) -0.02(2) -0.04(4)
C21' 0.45(11) 0.06(3) 0.10(3) 0.02(3) 0.09(5) 0.13(5)
C22' 0.23(7) 0.20(6) 0.06(3) -0.03(3) 0.02(3) -0.17(5)
C23' 0.15(5) 0.17(5) 0.14(4) 0.08(4) 0.09(4) 0.11(4)
C24' 0.36(11) 0.19(6) 0.29(9) -0.15(6) 0.29(9) -0.17(7)
C25 0.051(7) 0.062(8) 0.044(7) 0.003(6) -0.003(6) -0.023(6)
C26 0.052(7) 0.040(7) 0.076(9) 0.004(7) 0.015(6) -0.027(6)
C27 0.072(9) 0.071(9) 0.037(7) 0.002(6) 0.021(6) -0.037(8)
C28 0.053(8) 0.054(9) 0.080(10) 0.002(7) 0.023(7) -0.014(7)
C29 0.044(7) 0.045(8) 0.096(11) 0.009(8) 0.015(7) -0.013(6)
C30 0.071(10) 0.118(13) 0.060(9) -0.010(9) 0.000(7) -0.025(9)
C31 0.084(11) 0.070(10) 0.107(12) -0.007(9) 0.021(9) -0.010(8)
C32 0.073(10) 0.128(14) 0.061(9) 0.034(9) 0.001(7) -0.026(9)
C33 0.119(14) 0.096(12) 0.133(14) -0.050(11) 0.089(12) -0.035(10)
C34 0.044(8) 0.091(11) 0.151(15) 0.038(11) 0.017(9) 0.002(8)
C35 0.20(3) 0.14(2) 0.096(16) -0.031(15) 0.063(18) -0.09(2)
C36 0.228(18) 0.218(17) 0.221(18) -0.003(10) 0.047(10) -0.003(10)
C37 0.30(6) 0.55(8) 0.24(3) 0.24(4) -0.14(3) -0.11(5)
Cl1 0.212(8) 0.200(7) 0.154(6) 0.007(5) 0.027(5) 0.050(6)

_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 C15' 2.098(7) . ?
Ir1 C19' 2.107(7) . ?
Ir1 C16' 2.112(7) . ?
Ir1 N1 2.115(8) . ?
Ir1 C18 2.121(7) . ?
Ir1 C19 2.125(7) . ?
Ir1 C18' 2.126(7) . ?
Ir1 C17' 2.128(7) . ?
Ir1 C17 2.153(7) . ?
Ir1 O2 2.154(7) . ?
Ir1 C15 2.158(7) . ?
Ir1 O1 2.170(7) . ?
Ir2 N2 2.106(9) . ?
Ir2 C26 2.119(10) . ?
Ir2 C27 2.127(11) . ?
Ir2 C29 2.128(12) . ?
Ir2 C28 2.131(12) . ?
Ir2 C25 2.140(11) . ?
Ir2 O3 2.142(7) . ?
Ir2 O4 2.152(7) . ?
F1 C35 1.27(3) . ?
F2 C35 1.41(3) . ?
F3 C35 1.27(2) . ?
F4 C36 1.27(5) . ?
F5 C36 1.27(4) . ?
F6 C36 1.39(4) . ?
N1 C3 1.341(14) . ?
N1 C7 1.342(14) . ?
N2 C12 1.307(15) . ?
N2 C8 1.353(15) . ?
O1 C13 1.245(12) . ?
O2 C14 1.238(11) . ?
O3 C13 1.263(12) . ?
O4 C14 1.260(12) . ?
O5 S1 1.381(13) . ?
O6 S1 1.390(16) . ?
O7 S1 1.464(12) . ?
O8 S2 1.43(2) . ?
O9 S2 1.369(16) . ?
O10 S2 1.370(17) . ?
S1 C35 1.78(2) . ?
S2 C36 1.62(5) . ?
C1 C2 1.45(2) 3_666 ?
C1 C5 1.500(18) . ?
C1 C2 1.87(2) . ?
C2 C1 1.45(2) 3_666 ?
C2 C10 1.54(2) . ?
C3 C4 1.323(15) . ?
C4 C5 1.382(17) . ?
C5 C6 1.385(18) . ?
C6 C7 1.389(15) . ?
C8 C9 1.356(16) . ?
C9 C10 1.367(18) . ?
C10 C11 1.362(17) . ?
C11 C12 1.424(16) . ?
C13 C14 1.499(15) . ?
C15 C19 1.413(4) . ?
C15 C16 1.413(4) . ?
C15 C20 1.502(4) . ?
C16 C17 1.414(4) . ?
C16 C21 1.502(4) . ?
C17 C18 1.413(4) . ?
C17 C22 1.503(4) . ?
C18 C19 1.414(4) . ?
C18 C23 1.502(4) . ?
C19 C24 1.502(4) . ?
C15' C19' 1.407(4) . ?
C15' C16' 1.407(4) . ?
C15' C20' 1.495(4) . ?
C16' C17' 1.407(4) . ?
C16' C21' 1.495(4) . ?
C17' C18' 1.407(4) . ?
C17' C22' 1.496(4) . ?
C18' C19' 1.407(4) . ?
C18' C23' 1.496(4) . ?
C19' C24' 1.495(4) . ?
C25 C29 1.415(17) . ?
C25 C26 1.454(15) . ?
C25 C30 1.491(16) . ?
C26 C27 1.433(16) . ?
C26 C31 1.531(17) . ?
C27 C28 1.429(17) . ?
C27 C32 1.525(16) . ?
C28 C29 1.419(17) . ?
C28 C33 1.496(17) . ?
C29 C34 1.487(17) . ?
C37 C37 1.491(10) 3_656 ?
C37 Cl1 1.706(10) . ?

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
C15' Ir1 C19' 39.08(13) . . ?
C15' Ir1 C16' 39.04(14) . . ?
C19' Ir1 C16' 65.30(19) . . ?
C15' Ir1 N1 148.6(4) . . ?
C19' Ir1 N1 153.9(5) . . ?
C16' Ir1 N1 110.6(4) . . ?
C15' Ir1 C18 68.0(2) . . ?
C19' Ir1 C18 57.53(18) . . ?
C16' Ir1 C18 49.89(16) . . ?
N1 Ir1 C18 99.2(3) . . ?
C15' Ir1 C19 58.67(18) . . ?
C19' Ir1 C19 25.71(9) . . ?
C16' Ir1 C19 69.2(2) . . ?
N1 Ir1 C19 128.3(5) . . ?
C18 Ir1 C19 38.90(14) . . ?
C15' Ir1 C18' 65.20(19) . . ?
C19' Ir1 C18' 38.82(14) . . ?
C16' Ir1 C18' 64.98(19) . . ?
N1 Ir1 C18' 115.2(4) . . ?
C18 Ir1 C18' 25.35(9) . . ?
C19 Ir1 C18' 14.78(6) . . ?
C15' Ir1 C17' 65.16(19) . . ?
C19' Ir1 C17' 65.01(19) . . ?
C16' Ir1 C17' 38.75(13) . . ?
N1 Ir1 C17' 95.3(3) . . ?
C18 Ir1 C17' 14.27(5) . . ?
C19 Ir1 C17' 50.82(17) . . ?
C18' Ir1 C17' 38.62(13) . . ?
C15' Ir1 C17 48.64(16) . . ?
C19' Ir1 C17 66.98(19) . . ?
C16' Ir1 C17 13.0 . . ?
N1 Ir1 C17 103.2(3) . . ?
C18 Ir1 C17 38.62(13) . . ?
C19 Ir1 C17 64.64(19) . . ?
C18' Ir1 C17 57.36(18) . . ?
C17' Ir1 C17 26.27(9) . . ?
C15' Ir1 O2 96.8(3) . . ?
C19' Ir1 O2 121.7(4) . . ?
C16' Ir1 O2 106.7(4) . . ?
N1 Ir1 O2 84.4(3) . . ?
C18 Ir1 O2 156.2(4) . . ?
C19 Ir1 O2 147.0(4) . . ?
C18' Ir1 O2 160.2(4) . . ?
C17' Ir1 O2 142.6(5) . . ?
C17 Ir1 O2 117.6(4) . . ?
C15' Ir1 C15 26.83(10) . . ?
C19' Ir1 C15 13.8 . . ?
C16' Ir1 C15 59.21(18) . . ?
N1 Ir1 C15 163.8(3) . . ?
C18 Ir1 C15 64.61(19) . . ?
C19 Ir1 C15 38.53(13) . . ?
C18' Ir1 C15 50.14(16) . . ?
C17' Ir1 C15 68.92(19) . . ?
C17 Ir1 C15 64.08(19) . . ?
O2 Ir1 C15 110.1(4) . . ?
C15' Ir1 O1 128.4(4) . . ?
C19' Ir1 O1 101.7(3) . . ?
C16' Ir1 O1 166.6(3) . . ?
N1 Ir1 O1 82.5(3) . . ?
C18 Ir1 O1 127.0(4) . . ?
C19 Ir1 O1 100.6(3) . . ?
C18' Ir1 O1 107.4(4) . . ?
C17' Ir1 O1 140.4(5) . . ?
C17 Ir1 O1 164.8(4) . . ?
O2 Ir1 O1 76.7(3) . . ?
C15 Ir1 O1 107.4(3) . . ?
N2 Ir2 C26 132.8(4) . . ?
N2 Ir2 C27 100.5(4) . . ?
C26 Ir2 C27 39.4(4) . . ?
N2 Ir2 C29 130.6(5) . . ?
C26 Ir2 C29 65.1(5) . . ?
C27 Ir2 C29 65.2(5) . . ?
N2 Ir2 C28 99.5(4) . . ?
C26 Ir2 C28 65.8(5) . . ?
C27 Ir2 C28 39.2(5) . . ?
C29 Ir2 C28 38.9(5) . . ?
N2 Ir2 C25 165.4(4) . . ?
C26 Ir2 C25 39.9(4) . . ?
C27 Ir2 C25 66.7(4) . . ?
C29 Ir2 C25 38.7(5) . . ?
C28 Ir2 C25 66.2(5) . . ?
N2 Ir2 O3 83.2(3) . . ?
C26 Ir2 O3 99.2(4) . . ?
C27 Ir2 O3 122.8(4) . . ?
C29 Ir2 O3 145.4(4) . . ?
C28 Ir2 O3 162.0(4) . . ?
C25 Ir2 O3 109.4(4) . . ?
N2 Ir2 O4 83.7(3) . . ?
C26 Ir2 O4 143.1(4) . . ?
C27 Ir2 O4 160.2(4) . . ?
C29 Ir2 O4 97.3(4) . . ?
C28 Ir2 O4 121.1(4) . . ?
C25 Ir2 O4 106.0(4) . . ?
O3 Ir2 O4 76.8(3) . . ?
C3 N1 C7 118.4(10) . . ?
C3 N1 Ir1 120.7(8) . . ?
C7 N1 Ir1 120.9(8) . . ?
C12 N2 C8 117.6(11) . . ?
C12 N2 Ir2 120.3(9) . . ?
C8 N2 Ir2 122.1(9) . . ?
C13 O1 Ir1 112.4(7) . . ?
C14 O2 Ir1 113.3(7) . . ?
C13 O3 Ir2 114.3(7) . . ?
C14 O4 Ir2 113.2(7) . . ?
O5 S1 O6 116.3(12) . . ?
O5 S1 O7 118.2(9) . . ?
O6 S1 O7 114.8(10) . . ?
O5 S1 C35 101.3(11) . . ?
O6 S1 C35 103.0(13) . . ?
O7 S1 C35 98.8(11) . . ?
O9 S2 O10 113.4(13) . . ?
O9 S2 O8 115.0(16) . . ?
O10 S2 O8 110.2(16) . . ?
O9 S2 C36 110(2) . . ?
O10 S2 C36 113(2) . . ?
O8 S2 C36 93(2) . . ?
C2 C1 C5 120.0(16) 3_666 . ?
C2 C1 C2 89.0(15) 3_666 . ?
C5 C1 C2 111.9(13) . . ?
C1 C2 C10 118.2(16) 3_666 . ?
C1 C2 C1 91.0(15) 3_666 . ?
C10 C2 C1 112.6(13) . . ?
C4 C3 N1 123.6(13) . . ?
C3 C4 C5 119.5(13) . . ?
C4 C5 C6 118.7(11) . . ?
C4 C5 C1 117.1(13) . . ?
C6 C5 C1 124.0(14) . . ?
C5 C6 C7 118.6(12) . . ?
N1 C7 C6 121.2(12) . . ?
N2 C8 C9 121.0(13) . . ?
C8 C9 C10 123.1(14) . . ?
C11 C10 C9 116.1(13) . . ?
C11 C10 C2 123.1(14) . . ?
C9 C10 C2 120.1(14) . . ?
C10 C11 C12 119.0(13) . . ?
N2 C12 C11 123.1(13) . . ?
O1 C13 O3 124.7(11) . . ?
O1 C13 C14 118.5(10) . . ?
O3 C13 C14 116.8(10) . . ?
O2 C14 O4 123.1(10) . . ?
O2 C14 C13 118.5(10) . . ?
O4 C14 C13 118.4(10) . . ?
C19 C15 C16 108.0 . . ?
C19 C15 C20 126.0 . . ?
C16 C15 C20 126.0 . . ?
C19 C15 Ir1 69.4(3) . . ?
C16 C15 Ir1 71.6(3) . . ?
C20 C15 Ir1 124.5(2) . . ?
C15 C16 C17 108.0 . . ?
C15 C16 C21 126.0 . . ?
C17 C16 C21 126.0 . . ?
C15 C16 Ir1 70.3(3) . . ?
C17 C16 Ir1 70.1(3) . . ?
C21 C16 Ir1 125.2(2) . . ?
C18 C17 C16 108.0 . . ?
C18 C17 C22 126.0 . . ?
C16 C17 C22 126.0 . . ?
C18 C17 Ir1 69.5(3) . . ?
C16 C17 Ir1 71.8(3) . . ?
C22 C17 Ir1 124.3(2) . . ?
C17 C18 C19 108.0 . . ?
C17 C18 C23 126.0 . . ?
C19 C18 C23 126.0 . . ?
C17 C18 Ir1 71.9(3) . . ?
C19 C18 Ir1 70.7(3) . . ?
C23 C18 Ir1 123.1(2) . . ?
C15 C19 C18 108.0 . . ?
C15 C19 C24 126.0 . . ?
C18 C19 C24 126.0 . . ?
C15 C19 Ir1 72.0(3) . . ?
C18 C19 Ir1 70.4(3) . . ?
C24 C19 Ir1 123.2(2) . . ?
C19' C15' C16' 108.0 . . ?
C19' C15' C20' 126.0 . . ?
C16' C15' C20' 126.0 . . ?
C19' C15' Ir1 70.8(3) . . ?
C16' C15' Ir1 71.0(3) . . ?
C20' C15' Ir1 123.9(3) . . ?
C15' C16' C17' 108.0 . . ?
C15' C16' C21' 126.0 . . ?
C17' C16' C21' 126.0 . . ?
C15' C16' Ir1 70.0(3) . . ?
C17' C16' Ir1 71.3(3) . . ?
C21' C16' Ir1 124.4(3) . . ?
C18' C17' C16' 108.0 . . ?
C18' C17' C22' 126.0 . . ?
C16' C17' C22' 126.0 . . ?
C18' C17' Ir1 70.6(3) . . ?
C16' C17' Ir1 70.0(3) . . ?
C22' C17' Ir1 125.0(2) . . ?
C17' C18' C19' 108.0 . . ?
C17' C18' C23' 126.0 . . ?
C19' C18' C23' 126.0 . . ?
C17' C18' Ir1 70.8(3) . . ?
C19' C18' Ir1 69.9(3) . . ?
C23' C18' Ir1 124.9(3) . . ?
C15' C19' C18' 108.0 . . ?
C15' C19' C24' 126.0 . . ?
C18' C19' C24' 126.0 . . ?
C15' C19' Ir1 70.1(3) . . ?
C18' C19' Ir1 71.3(3) . . ?
C24' C19' Ir1 124.2(2) . . ?
C29 C25 C26 105.5(11) . . ?
C29 C25 C30 128.9(12) . . ?
C26 C25 C30 125.5(12) . . ?
C29 C25 Ir2 70.2(7) . . ?
C26 C25 Ir2 69.2(6) . . ?
C30 C25 Ir2 128.3(9) . . ?
C27 C26 C25 108.8(11) . . ?
C27 C26 C31 127.9(12) . . ?
C25 C26 C31 123.3(12) . . ?
C27 C26 Ir2 70.6(6) . . ?
C25 C26 Ir2 70.8(6) . . ?
C31 C26 Ir2 124.4(8) . . ?
C28 C27 C26 107.6(11) . . ?
C28 C27 C32 126.9(13) . . ?
C26 C27 C32 125.4(13) . . ?
C28 C27 Ir2 70.5(7) . . ?
C26 C27 Ir2 70.0(6) . . ?
C32 C27 Ir2 127.6(8) . . ?
C29 C28 C27 107.2(11) . . ?
C29 C28 C33 127.3(14) . . ?
C27 C28 C33 125.3(13) . . ?
C29 C28 Ir2 70.4(7) . . ?
C27 C28 Ir2 70.3(7) . . ?
C33 C28 Ir2 127.3(9) . . ?
C25 C29 C28 110.9(11) . . ?
C25 C29 C34 124.4(14) . . ?
C28 C29 C34 124.7(14) . . ?
C25 C29 Ir2 71.1(7) . . ?
C28 C29 Ir2 70.7(7) . . ?
C34 C29 Ir2 123.6(8) . . ?
F1 C35 F3 111(3) . . ?
F1 C35 F2 105.1(19) . . ?
F3 C35 F2 102.4(19) . . ?
F1 C35 S1 113.3(18) . . ?
F3 C35 S1 115.8(16) . . ?
F2 C35 S1 108(2) . . ?
F4 C36 F5 110(4) . . ?
F4 C36 F6 102(4) . . ?
F5 C36 F6 94(4) . . ?
F4 C36 S2 124(4) . . ?
F5 C36 S2 119(4) . . ?
F6 C36 S2 101(4) . . ?
C37 C37 Cl1 112.6(12) 3_656 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.160