# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
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data_zz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H31 Ir N2 O5 S'
_chemical_formula_weight         831.92

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'
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                   9.669(2)
_cell_length_b                   12.029(3)
_cell_length_c                   14.928(4)
_cell_angle_alpha                81.042(4)
_cell_angle_beta                 89.413(5)
_cell_angle_gamma                89.088(4)
_cell_volume                     1714.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_T_max  0.4469
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7959
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         24.00
_reflns_number_total             5343
_reflns_number_gt                2945
_reflns_threshold_expression     >2sigma(I)

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

_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. 
ISOR 0.01 S1 C25
EADP C12 C9
EADP C17 C9
EADP C29 C25
EADP C30 C25
EADP C31 C25
EADP C32 C25
EADP C33 C25
EADP C34 C25
DELU 0.01 C29 C30 C31 C32 C33 C34 C25  C12 C13 C14 C15 C16 C17 C18
SIMU 0.01 C29 C30 C31 C32 C33 C34 C25  C12 C13 C14 C15 C16 C17 C18
SADI 0.01 S1 O2 S1 O3
;

_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^)+(0.1201P)^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         5343
_refine_ls_number_parameters     362
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.006
_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 0.27480(8) 0.26372(6) 0.90688(5) 0.0576(3) Uani 1 1 d . . .
N1 N 0.4549(16) 0.2643(14) 0.9753(11) 0.067(4) Uani 1 1 d . . .
N2 N 0.1009(14) 0.2584(13) 0.8294(11) 0.061(4) Uani 1 1 d . . .
C1 C -0.021(2) 0.3090(16) 0.8451(13) 0.067(5) Uani 1 1 d . . .
H1A H -0.0284 0.3457 0.8954 0.080 Uiso 1 1 calc R . .
C2 C -0.132(2) 0.309(2) 0.7919(15) 0.083(6) Uani 1 1 d . . .
H2A H -0.2141 0.3453 0.8035 0.100 Uiso 1 1 calc R . .
C3 C -0.118(2) 0.2509(18) 0.7182(17) 0.083(7) Uani 1 1 d . . .
H3A H -0.1921 0.2522 0.6792 0.100 Uiso 1 1 calc R . .
C4 C -0.003(2) 0.1935(18) 0.7000(15) 0.078(6) Uani 1 1 d . . .
H4A H 0.0008 0.1517 0.6526 0.094 Uiso 1 1 calc R . .
C5 C 0.112(2) 0.2010(16) 0.7586(14) 0.070(6) Uani 1 1 d . . .
C6 C 0.247(2) 0.1462(19) 0.7545(14) 0.084(6) Uani 1 1 d . . .
C7 C 0.281(3) 0.068(2) 0.6936(16) 0.109(8) Uani 1 1 d . . .
H7A H 0.2127 0.0482 0.6560 0.131 Uiso 1 1 calc R . .
C8 C 0.413(3) 0.020(2) 0.689(2) 0.123(10) Uani 1 1 d . . .
H8A H 0.4364 -0.0273 0.6474 0.148 Uiso 1 1 calc R . .
C9 C 0.506(4) 0.050(3) 0.7508(19) 0.141(4) Uani 1 1 d . . .
C10 C 0.479(2) 0.1194(19) 0.8118(14) 0.083(7) Uani 1 1 d . . .
H10A H 0.5491 0.1347 0.8500 0.099 Uiso 1 1 calc R . .
C11 C 0.3432(18) 0.1706(16) 0.8193(13) 0.069(5) Uani 1 1 d . . .
C12 C 0.690(2) -0.0322(17) 0.6850(11) 0.141(4) Uani 1 1 d GU . .
C13 C 0.704(2) 0.0372(14) 0.6019(13) 0.146(5) Uani 1 1 d GU . .
H13A H 0.6589 0.1068 0.5917 0.175 Uiso 1 1 calc R . .
C14 C 0.786(2) 0.0025(16) 0.5339(10) 0.156(5) Uani 1 1 d GU . .
H14A H 0.7952 0.0489 0.4783 0.187 Uiso 1 1 calc R . .
C15 C 0.853(2) -0.1015(18) 0.5490(11) 0.161(5) Uani 1 1 d GU . .
H15A H 0.9080 -0.1247 0.5035 0.194 Uiso 1 1 calc R . .
C16 C 0.839(2) -0.1709(14) 0.6322(13) 0.154(5) Uani 1 1 d GU . .
H16A H 0.8844 -0.2405 0.6423 0.185 Uiso 1 1 calc R . .
C17 C 0.758(2) -0.1362(15) 0.7001(10) 0.141(4) Uani 1 1 d GU . .
H17A H 0.7481 -0.1826 0.7557 0.170 Uiso 1 1 calc R . .
C18 C 0.5026(19) 0.1791(19) 1.0413(14) 0.074(6) Uani 1 1 d . . .
H18A H 0.4491 0.1155 1.0574 0.089 Uiso 1 1 calc R . .
C19 C 0.623(2) 0.186(2) 1.0823(19) 0.106(9) Uani 1 1 d . . .
H19A H 0.6527 0.1274 1.1266 0.127 Uiso 1 1 calc R . .
C20 C 0.703(2) 0.277(3) 1.0600(16) 0.114(10) Uani 1 1 d . . .
H20A H 0.7874 0.2804 1.0887 0.136 Uiso 1 1 calc R . .
C21 C 0.659(2) 0.368(2) 0.9922(17) 0.091(7) Uani 1 1 d . . .
H21A H 0.7125 0.4318 0.9783 0.110 Uiso 1 1 calc R . .
C22 C 0.5352(19) 0.359(2) 0.9476(13) 0.071(6) Uani 1 1 d . . .
C23 C 0.4751(18) 0.4419(17) 0.8746(14) 0.067(6) Uani 1 1 d . . .
C24 C 0.3520(18) 0.4051(16) 0.8426(12) 0.061(5) Uani 1 1 d . . .
C25 C 0.290(4) 0.487(3) 0.770(2) 0.156(2) Uani 1 1 d U . .
H25A H 0.2056 0.4686 0.7471 0.188 Uiso 1 1 calc R . .
C26 C 0.345(3) 0.5848(17) 0.7335(13) 0.080(7) Uani 1 1 d . . .
C27 C 0.467(3) 0.621(2) 0.7630(18) 0.105(9) Uani 1 1 d . . .
H27A H 0.5059 0.6888 0.7379 0.125 Uiso 1 1 calc R . .
C28 C 0.530(2) 0.549(2) 0.8323(19) 0.098(9) Uani 1 1 d . . .
H28A H 0.6134 0.5715 0.8536 0.117 Uiso 1 1 calc R . .
C29 C 0.333(2) 0.6509(19) 0.5521(11) 0.156(2) Uani 1 1 d GU . .
C30 C 0.2724(18) 0.5718(17) 0.5069(15) 0.156(2) Uani 1 1 d GU . .
H30A H 0.1948 0.5334 0.5316 0.188 Uiso 1 1 calc R . .
C31 C 0.328(2) 0.5501(15) 0.4249(15) 0.156(2) Uani 1 1 d GU . .
H31A H 0.2868 0.4972 0.3947 0.188 Uiso 1 1 calc R . .
C32 C 0.444(2) 0.6075(19) 0.3881(11) 0.156(2) Uani 1 1 d GU . .
H32A H 0.4804 0.5930 0.3332 0.188 Uiso 1 1 calc R . .
C33 C 0.5045(17) 0.6866(17) 0.4332(15) 0.156(2) Uani 1 1 d GU . .
H33A H 0.5822 0.7250 0.4086 0.188 Uiso 1 1 calc R . .
C34 C 0.449(2) 0.7083(15) 0.5153(15) 0.156(2) Uani 1 1 d GU . .
H34A H 0.4902 0.7612 0.5455 0.188 Uiso 1 1 calc R . .
C35 C 0.047(2) 0.3886(19) 1.1291(15) 0.088(7) Uani 1 1 d . . .
H35A H 0.0687 0.4640 1.1020 0.131 Uiso 1 1 calc R . .
H35B H 0.0864 0.3729 1.1886 0.131 Uiso 1 1 calc R . .
H35C H -0.0518 0.3809 1.1338 0.131 Uiso 1 1 calc R . .
C36 C 0.1043(19) 0.308(2) 1.0721(13) 0.073(6) Uani 1 1 d . . .
C37 C 0.081(2) 0.1959(19) 1.0974(15) 0.083(7) Uani 1 1 d . . .
H37A H 0.0257 0.1770 1.1489 0.099 Uiso 1 1 calc R . .
C38 C 0.129(2) 0.1046(18) 1.0554(16) 0.073(6) Uani 1 1 d . . .
C39 C 0.093(3) -0.005(2) 1.1032(16) 0.123(10) Uani 1 1 d . . .
H39A H 0.1296 -0.0622 1.0707 0.184 Uiso 1 1 calc R . .
H39B H -0.0055 -0.0112 1.1079 0.184 Uiso 1 1 calc R . .
H39C H 0.1322 -0.0153 1.1629 0.184 Uiso 1 1 calc R . .
O1 O 0.636(2) -0.0020(18) 0.7578(12) 0.142(8) Uani 1 1 d . . .
O2 O 0.293(3) 0.7879(13) 0.6565(18) 0.187(10) Uani 1 1 d D . .
S1 S 0.2624(9) 0.6743(6) 0.6484(5) 0.107(2) Uani 1 1 d DU . .
O4 O 0.1783(12) 0.3550(10) 1.0038(8) 0.062(3) Uani 1 1 d . . .
O5 O 0.2101(14) 0.1106(10) 0.9888(10) 0.073(4) Uani 1 1 d . . .
O3 O 0.1203(18) 0.6460(17) 0.6505(12) 0.159(9) 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 0.0571(5) 0.0565(5) 0.0586(5) -0.0056(3) -0.0050(3) -0.0093(3)
N1 0.065(10) 0.072(11) 0.068(11) -0.019(9) 0.009(9) -0.015(9)
N2 0.039(9) 0.062(10) 0.080(11) -0.003(9) -0.010(8) 0.002(8)
C1 0.071(14) 0.076(14) 0.052(12) -0.009(10) 0.000(11) -0.010(12)
C2 0.066(14) 0.107(18) 0.077(15) -0.018(14) -0.014(12) 0.019(13)
C3 0.064(14) 0.078(15) 0.110(19) -0.021(14) -0.036(13) 0.000(12)
C4 0.070(14) 0.088(16) 0.088(16) -0.046(13) -0.019(12) 0.001(13)
C5 0.085(15) 0.051(12) 0.074(14) -0.009(10) -0.012(12) -0.021(11)
C6 0.090(17) 0.092(17) 0.072(15) -0.023(13) -0.029(13) 0.020(14)
C7 0.12(2) 0.15(2) 0.076(16) -0.049(17) -0.010(15) 0.002(19)
C8 0.10(2) 0.13(2) 0.15(3) -0.06(2) -0.061(19) 0.059(18)
C9 0.188(8) 0.160(8) 0.084(6) -0.051(6) -0.031(7) 0.077(7)
C10 0.062(13) 0.126(19) 0.072(14) -0.052(14) -0.016(11) 0.006(13)
C11 0.047(11) 0.079(14) 0.076(14) 0.004(11) -0.015(10) -0.018(10)
C12 0.188(8) 0.160(8) 0.084(6) -0.051(6) -0.031(7) 0.077(7)
C13 0.192(11) 0.167(10) 0.087(8) -0.049(8) -0.027(9) 0.074(9)
C14 0.205(12) 0.178(11) 0.092(9) -0.047(9) -0.020(9) 0.078(10)
C15 0.209(12) 0.184(11) 0.097(9) -0.048(9) -0.014(9) 0.084(10)
C16 0.202(11) 0.174(10) 0.093(9) -0.050(8) -0.020(9) 0.085(9)
C17 0.188(8) 0.160(8) 0.084(6) -0.051(6) -0.031(7) 0.077(7)
C18 0.051(12) 0.098(17) 0.074(14) -0.017(13) -0.018(11) -0.003(12)
C19 0.061(15) 0.13(2) 0.12(2) -0.009(18) 0.000(15) -0.015(16)
C20 0.061(15) 0.21(3) 0.066(15) 0.000(18) -0.012(13) 0.03(2)
C21 0.051(13) 0.13(2) 0.105(19) -0.047(17) 0.009(13) -0.031(14)
C22 0.052(12) 0.121(19) 0.047(11) -0.039(12) 0.010(10) 0.000(13)
C23 0.043(11) 0.089(15) 0.080(14) -0.046(12) 0.013(10) -0.011(11)
C24 0.057(11) 0.079(13) 0.048(11) -0.014(10) 0.009(9) 0.005(10)
C25 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C26 0.14(2) 0.058(13) 0.043(11) -0.003(10) 0.031(13) -0.010(14)
C27 0.15(3) 0.090(19) 0.074(17) -0.007(15) 0.030(17) -0.027(19)
C28 0.082(16) 0.101(18) 0.12(2) -0.049(16) 0.066(16) -0.072(15)
C29 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C30 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C31 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C32 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C33 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C34 0.165(4) 0.164(4) 0.129(4) 0.002(4) 0.024(4) 0.060(4)
C35 0.065(14) 0.113(18) 0.085(16) -0.020(14) 0.034(12) -0.005(13)
C36 0.054(12) 0.108(18) 0.049(12) 0.013(12) -0.004(10) -0.017(12)
C37 0.070(14) 0.082(17) 0.087(16) 0.020(14) -0.006(12) -0.023(13)
C38 0.062(13) 0.071(15) 0.080(16) 0.009(13) -0.026(12) -0.017(12)
C39 0.16(3) 0.098(19) 0.096(19) 0.028(15) -0.018(18) -0.069(18)
O1 0.142(16) 0.185(19) 0.112(14) -0.073(14) -0.042(12) 0.075(15)
O2 0.26(3) 0.058(12) 0.24(3) -0.005(14) -0.01(2) 0.012(15)
S1 0.135(5) 0.082(4) 0.094(4) 0.010(3) 0.043(4) 0.030(4)
O4 0.056(7) 0.072(8) 0.058(8) -0.008(6) 0.007(6) -0.009(6)
O5 0.067(9) 0.062(9) 0.082(10) 0.009(7) -0.018(8) -0.019(7)
O3 0.16(2) 0.19(2) 0.094(13) 0.062(13) 0.038(14) 0.066(17)

_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 C11 1.95(2) . ?
Ir1 C24 1.972(19) . ?
Ir1 N1 2.028(16) . ?
Ir1 N2 2.058(14) . ?
Ir1 O4 2.145(12) . ?
Ir1 O5 2.144(13) . ?
N1 C18 1.38(2) . ?
N1 C22 1.39(2) . ?
N2 C5 1.35(2) . ?
N2 C1 1.35(2) . ?
C1 C2 1.34(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.34(3) . ?
C4 C5 1.44(3) . ?
C5 C6 1.46(3) . ?
C6 C11 1.42(3) . ?
C6 C7 1.44(3) . ?
C7 C8 1.39(3) . ?
C8 C9 1.39(4) . ?
C9 C10 1.35(3) . ?
C9 O1 1.40(3) . ?
C10 C11 1.45(3) . ?
C12 O1 1.30(2) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.33(3) . ?
C19 C20 1.34(4) . ?
C20 C21 1.43(3) . ?
C21 C22 1.39(3) . ?
C22 C23 1.48(3) . ?
C23 C24 1.39(2) . ?
C23 C28 1.45(3) . ?
C24 C25 1.47(3) . ?
C25 C26 1.33(4) . ?
C26 C27 1.37(3) . ?
C26 S1 1.73(2) . ?
C27 C28 1.37(3) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 S1 1.648(15) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.48(3) . ?
C36 O4 1.30(2) . ?
C36 C37 1.36(3) . ?
C37 C38 1.42(3) . ?
C38 O5 1.26(2) . ?
C38 C39 1.44(3) . ?
O2 S1 1.426(15) . ?
S1 O3 1.419(16) . ?

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
C11 Ir1 C24 95.2(7) . . ?
C11 Ir1 N1 96.1(7) . . ?
C24 Ir1 N1 80.8(7) . . ?
C11 Ir1 N2 79.5(7) . . ?
C24 Ir1 N2 98.4(7) . . ?
N1 Ir1 N2 175.4(6) . . ?
C11 Ir1 O4 173.4(6) . . ?
C24 Ir1 O4 89.9(6) . . ?
N1 Ir1 O4 88.9(5) . . ?
N2 Ir1 O4 95.6(6) . . ?
C11 Ir1 O5 87.0(7) . . ?
C24 Ir1 O5 173.0(6) . . ?
N1 Ir1 O5 92.4(6) . . ?
N2 Ir1 O5 88.6(5) . . ?
O4 Ir1 O5 88.5(5) . . ?
C18 N1 C22 120.3(17) . . ?
C18 N1 Ir1 125.7(13) . . ?
C22 N1 Ir1 114.0(14) . . ?
C5 N2 C1 119.1(17) . . ?
C5 N2 Ir1 117.0(12) . . ?
C1 N2 Ir1 123.9(14) . . ?
C2 C1 N2 123.3(19) . . ?
C1 C2 C3 117(2) . . ?
C4 C3 C2 124(2) . . ?
C3 C4 C5 115.5(19) . . ?
N2 C5 C4 121.0(19) . . ?
N2 C5 C6 112.2(17) . . ?
C4 C5 C6 126.7(19) . . ?
C11 C6 C7 121(2) . . ?
C11 C6 C5 114.9(19) . . ?
C7 C6 C5 124(2) . . ?
C8 C7 C6 123(2) . . ?
C7 C8 C9 114(3) . . ?
C10 C9 C8 126(3) . . ?
C10 C9 O1 115(3) . . ?
C8 C9 O1 119(2) . . ?
C9 C10 C11 122(2) . . ?
C6 C11 C10 114.3(19) . . ?
C6 C11 Ir1 116.2(15) . . ?
C10 C11 Ir1 129.5(14) . . ?
O1 C12 C13 125.3(17) . . ?
O1 C12 C17 113.7(16) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C19 C18 N1 122(2) . . ?
C20 C19 C18 120(3) . . ?
C19 C20 C21 120(2) . . ?
C22 C21 C20 119(2) . . ?
N1 C22 C21 118(2) . . ?
N1 C22 C23 115.2(17) . . ?
C21 C22 C23 127(2) . . ?
C24 C23 C28 119(2) . . ?
C24 C23 C22 112.1(18) . . ?
C28 C23 C22 129(2) . . ?
C23 C24 C25 113(2) . . ?
C23 C24 Ir1 117.6(15) . . ?
C25 C24 Ir1 129(2) . . ?
C26 C25 C24 126(3) . . ?
C25 C26 C27 122(3) . . ?
C25 C26 S1 121(3) . . ?
C27 C26 S1 116.6(19) . . ?
C28 C27 C26 116(2) . . ?
C27 C28 C23 125(2) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 S1 117.9(17) . . ?
C34 C29 S1 122.1(17) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?
O4 C36 C37 127(2) . . ?
O4 C36 C35 113.8(19) . . ?
C37 C36 C35 118.8(19) . . ?
C36 C37 C38 128(2) . . ?
O5 C38 C37 126.1(19) . . ?
O5 C38 C39 119(2) . . ?
C37 C38 C39 115(2) . . ?
C12 O1 C9 117.8(19) . . ?
O3 S1 O2 116.3(15) . . ?
O3 S1 C29 109.8(14) . . ?
O2 S1 C29 106.3(15) . . ?
O3 S1 C26 108.1(12) . . ?
O2 S1 C26 109.3(14) . . ?
C29 S1 C26 106.5(9) . . ?
C36 O4 Ir1 123.6(13) . . ?
C38 O5 Ir1 125.2(14) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.239
_database_code_depnum_ccdc_archive 'CCDC 962561'