# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2080765'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Ir N3 O2 S'
_chemical_formula_weight         728.81

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.7447(12)
_cell_length_b                   8.8623(9)
_cell_length_c                   28.170(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.674(2)
_cell_angle_gamma                90.00
_cell_volume                     2930.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4496
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.54

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15253
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.14
_reflns_number_total             5800
_reflns_number_gt                4661
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0963P)²+12.0704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.44234(3) 0.28647(4) 0.151244(10) 0.03241(14) Uani 1 1 d . . .
C1 C 0.6674(8) 0.4426(10) 0.1490(3) 0.041(2) Uani 1 1 d . . .
H1A H 0.6600 0.4471 0.1817 0.049 Uiso 1 1 calc R . .
C2 C 0.7597(8) 0.5065(11) 0.1293(3) 0.048(2) Uani 1 1 d . . .
H2A H 0.8147 0.5530 0.1487 0.057 Uiso 1 1 calc R . .
C3 C 0.7732(8) 0.5033(11) 0.0801(3) 0.045(2) Uani 1 1 d . . .
C4 C 0.8636(9) 0.5783(13) 0.0572(4) 0.056(3) Uani 1 1 d . . .
H4A H 0.9181 0.6299 0.0755 0.067 Uiso 1 1 calc R . .
C5 C 0.8718(9) 0.5759(13) 0.0099(4) 0.060(3) Uani 1 1 d . . .
H5A H 0.9318 0.6256 -0.0042 0.072 Uiso 1 1 calc R . .
C6 C 0.7911(10) 0.4997(14) -0.0186(4) 0.061(3) Uani 1 1 d . . .
H6A H 0.7972 0.4991 -0.0515 0.073 Uiso 1 1 calc R . .
C7 C 0.7035(9) 0.4264(13) 0.0020(3) 0.054(3) Uani 1 1 d . . .
H7A H 0.6520 0.3739 -0.0175 0.065 Uiso 1 1 calc R . .
C8 C 0.6870(7) 0.4258(10) 0.0506(3) 0.042(2) Uani 1 1 d . . .
C9 C 0.5949(7) 0.3602(10) 0.0739(3) 0.0351(18) Uani 1 1 d . . .
C10 C 0.4987(8) 0.2817(10) 0.0539(3) 0.038(2) Uani 1 1 d . . .
C11 C 0.4113(8) 0.2386(9) 0.0829(3) 0.0341(18) Uani 1 1 d . . .
C12 C 0.3224(8) 0.1596(10) 0.0571(3) 0.0374(19) Uani 1 1 d . . .
C13 C 0.3456(8) 0.1391(12) 0.0086(3) 0.047(2) Uani 1 1 d . . .
C14 C 0.2752(10) 0.0586(15) -0.0220(3) 0.064(3) Uani 1 1 d . . .
H14A H 0.2946 0.0434 -0.0534 0.076 Uiso 1 1 calc R . .
C15 C 0.1758(10) 0.0014(15) -0.0052(4) 0.068(3) Uani 1 1 d . . .
H15A H 0.1263 -0.0511 -0.0255 0.082 Uiso 1 1 calc R . .
C16 C 0.1478(9) 0.0218(13) 0.0435(4) 0.056(3) Uani 1 1 d . . .
H16A H 0.0802 -0.0172 0.0548 0.067 Uiso 1 1 calc R . .
C17 C 0.2198(8) 0.0978(10) 0.0728(3) 0.041(2) Uani 1 1 d . . .
H17A H 0.2012 0.1098 0.1045 0.050 Uiso 1 1 calc R . .
C18 C 0.3506(8) 0.4757(10) 0.1439(3) 0.0366(19) Uani 1 1 d . . .
C19 C 0.3819(9) 0.6111(10) 0.1211(4) 0.050(2) Uani 1 1 d . . .
H19A H 0.4533 0.6204 0.1079 0.060 Uiso 1 1 calc R . .
C20 C 0.3034(11) 0.7324(12) 0.1185(5) 0.061(3) Uani 1 1 d . . .
H20A H 0.3235 0.8201 0.1026 0.073 Uiso 1 1 calc R . .
C21 C 0.2012(10) 0.7248(12) 0.1381(4) 0.059(3) Uani 1 1 d . . .
H21A H 0.1524 0.8075 0.1368 0.070 Uiso 1 1 calc R . .
C22 C 0.1691(9) 0.5955(12) 0.1600(4) 0.053(3) Uani 1 1 d . . .
H22A H 0.0977 0.5904 0.1733 0.064 Uiso 1 1 calc R . .
C23 C 0.2409(8) 0.4704(10) 0.1628(3) 0.040(2) Uani 1 1 d . . .
C24 C 0.2128(8) 0.3267(11) 0.1844(3) 0.039(2) Uani 1 1 d . . .
C25 C 0.1147(10) 0.2942(13) 0.2095(4) 0.057(3) Uani 1 1 d . . .
H25A H 0.0601 0.3688 0.2135 0.069 Uiso 1 1 calc R . .
C26 C 0.0984(10) 0.1521(15) 0.2284(4) 0.064(3) Uani 1 1 d . . .
H26A H 0.0333 0.1319 0.2453 0.077 Uiso 1 1 calc R . .
C27 C 0.1753(9) 0.0445(12) 0.2225(3) 0.053(3) Uani 1 1 d . . .
H27A H 0.1630 -0.0526 0.2338 0.064 Uiso 1 1 calc R . .
C28 C 0.2731(9) 0.0790(11) 0.1995(3) 0.047(2) Uani 1 1 d . . .
H28A H 0.3282 0.0045 0.1966 0.057 Uiso 1 1 calc R . .
C29 C 0.5552(9) -0.0295(11) 0.1393(4) 0.051(2) Uani 1 1 d . . .
H29A H 0.5286 -0.0241 0.1079 0.061 Uiso 1 1 calc R . .
C30 C 0.6139(10) -0.1529(13) 0.1546(5) 0.067(3) Uani 1 1 d . . .
H30A H 0.6256 -0.2323 0.1337 0.081 Uiso 1 1 calc R . .
C31 C 0.6567(10) -0.1624(13) 0.2007(5) 0.066(3) Uani 1 1 d . . .
H31A H 0.6981 -0.2463 0.2110 0.079 Uiso 1 1 calc R . .
C32 C 0.6366(9) -0.0452(12) 0.2310(4) 0.061(3) Uani 1 1 d . . .
H32A H 0.6649 -0.0479 0.2621 0.073 Uiso 1 1 calc R . .
C33 C 0.5727(7) 0.0797(11) 0.2144(3) 0.042(2) Uani 1 1 d . . .
C34 C 0.5509(8) 0.2167(11) 0.2452(3) 0.043(2) Uani 1 1 d . . .
N1 N 0.5848(6) 0.3715(8) 0.1219(2) 0.0349(15) Uani 1 1 d . . .
N2 N 0.2930(7) 0.2189(8) 0.1806(2) 0.0367(16) Uani 1 1 d . . .
N3 N 0.5349(6) 0.0859(8) 0.1694(2) 0.0366(16) Uani 1 1 d . . .
O1 O 0.5012(6) 0.3262(7) 0.2240(2) 0.0427(15) Uani 1 1 d . . .
O2 O 0.5849(7) 0.2157(9) 0.2871(2) 0.061(2) Uani 1 1 d . . .
S1 S 0.4747(2) 0.2231(3) -0.00568(9) 0.0492(6) Uani 1 1 d . . .


_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 1.994(9) . ?
Ir1 C18 2.000(9) . ?
Ir1 N1 2.032(7) . ?
Ir1 N2 2.050(7) . ?
Ir1 N3 2.138(7) . ?
Ir1 O1 2.172(6) . ?
C1 N1 1.369(11) . ?
C1 C2 1.356(13) . ?
C2 C3 1.399(13) . ?
C3 C4 1.423(14) . ?
C3 C8 1.463(13) . ?
C4 C5 1.341(15) . ?
C5 C6 1.398(16) . ?
C6 C7 1.361(14) . ?
C7 C8 1.389(13) . ?
C8 C9 1.406(12) . ?
C9 N1 1.367(10) . ?
C9 C10 1.428(13) . ?
C10 C11 1.386(13) . ?
C10 S1 1.771(9) . ?
C11 C12 1.438(13) . ?
C12 C17 1.407(13) . ?
C12 C13 1.412(13) . ?
C13 C14 1.376(14) . ?
C13 S1 1.746(10) . ?
C14 C15 1.369(16) . ?
C15 C16 1.432(15) . ?
C16 C17 1.345(13) . ?
C18 C23 1.411(12) . ?
C18 C19 1.415(13) . ?
C19 C20 1.417(14) . ?
C20 C21 1.338(17) . ?
C21 C22 1.359(15) . ?
C22 C23 1.394(13) . ?
C23 C24 1.453(13) . ?
C24 N2 1.348(12) . ?
C24 C25 1.399(14) . ?
C25 C26 1.383(17) . ?
C26 C27 1.327(16) . ?
C27 C28 1.370(14) . ?
C28 N2 1.373(12) . ?
C29 C30 1.356(15) . ?
C29 N3 1.353(12) . ?
C30 C31 1.383(17) . ?
C31 C32 1.368(17) . ?
C32 C33 1.409(13) . ?
C33 N3 1.334(11) . ?
C33 C34 1.517(14) . ?
C34 O2 1.235(12) . ?
C34 O1 1.273(11) . ?

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 C18 89.7(3) . . ?
C11 Ir1 N1 79.4(3) . . ?
C18 Ir1 N1 95.4(3) . . ?
C11 Ir1 N2 101.1(3) . . ?
C18 Ir1 N2 79.8(3) . . ?
N1 Ir1 N2 175.1(3) . . ?
C11 Ir1 N3 97.5(3) . . ?
C18 Ir1 N3 172.0(3) . . ?
N1 Ir1 N3 89.2(3) . . ?
N2 Ir1 N3 95.5(3) . . ?
C11 Ir1 O1 171.6(3) . . ?
C18 Ir1 O1 96.8(3) . . ?
N1 Ir1 O1 94.6(3) . . ?
N2 Ir1 O1 85.4(3) . . ?
N3 Ir1 O1 76.4(3) . . ?
N1 C1 C2 121.8(8) . . ?
C3 C2 C1 120.7(9) . . ?
C2 C3 C4 123.1(9) . . ?
C2 C3 C8 118.5(9) . . ?
C4 C3 C8 118.3(9) . . ?
C5 C4 C3 121.3(10) . . ?
C4 C5 C6 120.8(10) . . ?
C7 C6 C5 119.6(10) . . ?
C6 C7 C8 123.5(10) . . ?
C7 C8 C9 126.3(9) . . ?
C7 C8 C3 116.4(9) . . ?
C9 C8 C3 117.3(8) . . ?
N1 C9 C8 121.5(8) . . ?
N1 C9 C10 109.6(7) . . ?
C8 C9 C10 128.9(8) . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 S1 112.2(7) . . ?
C9 C10 S1 128.2(7) . . ?
C10 C11 C12 112.0(8) . . ?
C10 C11 Ir1 113.2(7) . . ?
C12 C11 Ir1 134.6(7) . . ?
C17 C12 C13 116.6(8) . . ?
C17 C12 C11 130.2(8) . . ?
C13 C12 C11 113.2(8) . . ?
C14 C13 C12 122.8(10) . . ?
C14 C13 S1 125.9(8) . . ?
C12 C13 S1 111.2(7) . . ?
C13 C14 C15 118.5(9) . . ?
C14 C15 C16 120.5(10) . . ?
C17 C16 C15 119.5(10) . . ?
C16 C17 C12 122.0(9) . . ?
C23 C18 C19 116.9(8) . . ?
C23 C18 Ir1 115.3(6) . . ?
C19 C18 Ir1 127.7(7) . . ?
C18 C19 C20 119.3(10) . . ?
C21 C20 C19 122.1(11) . . ?
C20 C21 C22 119.5(10) . . ?
C21 C22 C23 121.5(10) . . ?
C22 C23 C18 120.6(9) . . ?
C22 C23 C24 125.3(9) . . ?
C18 C23 C24 114.1(8) . . ?
N2 C24 C25 118.8(9) . . ?
N2 C24 C23 114.8(8) . . ?
C25 C24 C23 126.3(9) . . ?
C24 C25 C26 120.5(10) . . ?
C27 C26 C25 120.3(10) . . ?
C26 C27 C28 118.8(10) . . ?
N2 C28 C27 122.7(10) . . ?
C30 C29 N3 120.6(10) . . ?
C29 C30 C31 120.9(11) . . ?
C32 C31 C30 118.4(10) . . ?
C31 C32 C33 119.4(10) . . ?
N3 C33 C32 120.4(9) . . ?
N3 C33 C34 116.9(8) . . ?
C32 C33 C34 122.5(9) . . ?
O2 C34 O1 125.8(9) . . ?
O2 C34 C33 119.0(9) . . ?
O1 C34 C33 115.2(8) . . ?
C9 N1 C1 120.2(8) . . ?
C9 N1 Ir1 118.2(6) . . ?
C1 N1 Ir1 121.6(6) . . ?
C24 N2 C28 118.8(8) . . ?
C24 N2 Ir1 115.7(6) . . ?
C28 N2 Ir1 125.3(7) . . ?
C33 N3 C29 120.3(8) . . ?
C33 N3 Ir1 114.5(6) . . ?
C29 N3 Ir1 125.2(6) . . ?
C34 O1 Ir1 116.6(6) . . ?
C13 S1 C10 91.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.548
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.213
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2080766'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H23 Br Cl6 Ir N3 O2 S'
_chemical_formula_weight         1046.44

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'
Br Br -0.2901 2.4595 '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                   12.768(4)
_cell_length_b                   17.123(5)
_cell_length_c                   16.962(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.444(5)
_cell_angle_gamma                90.00
_cell_volume                     3684.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4133
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    5.238
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19998
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.23
_reflns_number_total             7369
_reflns_number_gt                5498
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7369
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.69680(2) 0.772372(15) 0.043618(16) 0.03508(11) Uani 1 1 d . . .
C1 C 0.8464(5) 0.9071(5) 0.0643(4) 0.0451(18) Uani 1 1 d . . .
H1A H 0.8869 0.8733 0.0982 0.054 Uiso 1 1 calc R . .
C2 C 0.8846(6) 0.9791(4) 0.0517(5) 0.0488(19) Uani 1 1 d . . .
H2A H 0.9502 0.9940 0.0766 0.059 Uiso 1 1 calc R . .
C3 C 0.8254(6) 1.0313(4) 0.0014(5) 0.0436(17) Uani 1 1 d . . .
C4 C 0.8643(6) 1.1072(5) -0.0167(6) 0.061(2) Uani 1 1 d . . .
H4A H 0.9313 1.1223 0.0052 0.073 Uiso 1 1 calc R . .
C5 C 0.8050(7) 1.1574(5) -0.0651(6) 0.069(3) Uani 1 1 d . . .
H5A H 0.8323 1.2058 -0.0771 0.083 Uiso 1 1 calc R . .
C6 C 0.7040(8) 1.1368(5) -0.0966(6) 0.070(3) Uani 1 1 d . . .
H6A H 0.6624 1.1724 -0.1274 0.084 Uiso 1 1 calc R . .
C7 C 0.6643(6) 1.0621(5) -0.0822(5) 0.055(2) Uani 1 1 d . . .
H7A H 0.5977 1.0479 -0.1057 0.066 Uiso 1 1 calc R . .
C8 C 0.7238(6) 1.0085(4) -0.0330(4) 0.0400(16) Uani 1 1 d . . .
C9 C 0.6887(5) 0.9323(4) -0.0180(4) 0.0359(15) Uani 1 1 d . . .
C10 C 0.5904(5) 0.8936(4) -0.0460(4) 0.0384(16) Uani 1 1 d . . .
C11 C 0.5740(5) 0.8194(4) -0.0222(4) 0.0350(15) Uani 1 1 d . . .
C12 C 0.4683(5) 0.7950(4) -0.0524(4) 0.0375(16) Uani 1 1 d . . .
C13 C 0.4112(5) 0.8475(4) -0.0983(4) 0.0433(17) Uani 1 1 d . . .
C14 C 0.3095(6) 0.8355(5) -0.1330(5) 0.057(2) Uani 1 1 d . . .
H14A H 0.2738 0.8742 -0.1637 0.069 Uiso 1 1 calc R . .
C15 C 0.2646(7) 0.7686(7) -0.1218(6) 0.080(3) Uani 1 1 d . . .
H15A H 0.1959 0.7606 -0.1448 0.096 Uiso 1 1 calc R . .
C16 C 0.3181(6) 0.7049(6) -0.0740(5) 0.059(2) Uani 1 1 d . . .
H16A H 0.2848 0.6574 -0.0672 0.070 Uiso 1 1 calc R . .
C17 C 0.4185(6) 0.7190(4) -0.0403(5) 0.0483(19) Uani 1 1 d . . .
H17A H 0.4554 0.6807 -0.0099 0.058 Uiso 1 1 calc R . .
C18 C 0.6225(5) 0.7995(4) 0.1381(4) 0.0402(16) Uani 1 1 d . . .
C19 C 0.6092(6) 0.8675(5) 0.1730(4) 0.0480(19) Uani 1 1 d . . .
H19A H 0.6402 0.9118 0.1541 0.058 Uiso 1 1 calc R . .
C20 C 0.5513(7) 0.8746(5) 0.2362(4) 0.057(2) Uani 1 1 d . . .
H20A H 0.5448 0.9239 0.2579 0.068 Uiso 1 1 calc R . .
C21 C 0.5044(7) 0.8155(6) 0.2679(5) 0.061(2) Uani 1 1 d . . .
H21A H 0.4649 0.8231 0.3101 0.073 Uiso 1 1 calc R . .
C22 C 0.5163(6) 0.7407(7) 0.2355(5) 0.069(3) Uani 1 1 d . . .
H22A H 0.4852 0.6979 0.2573 0.083 Uiso 1 1 calc R . .
C23 C 0.5744(6) 0.7300(5) 0.1710(5) 0.050(2) Uani 1 1 d . . .
C24 C 0.5902(6) 0.6585(4) 0.1321(5) 0.0458(18) Uani 1 1 d . . .
C25 C 0.5569(7) 0.5834(6) 0.1539(6) 0.075(3) Uani 1 1 d . . .
H25A H 0.5221 0.5784 0.1989 0.090 Uiso 1 1 calc R . .
C26 C 0.5740(9) 0.5192(5) 0.1117(7) 0.086(3) Uani 1 1 d . . .
H26A H 0.5521 0.4706 0.1278 0.104 Uiso 1 1 calc R . .
C27 C 0.6241(8) 0.5262(5) 0.0445(6) 0.075(3) Uani 1 1 d . . .
H27A H 0.6360 0.4829 0.0137 0.090 Uiso 1 1 calc R . .
C28 C 0.6562(6) 0.5999(5) 0.0244(5) 0.056(2) Uani 1 1 d . . .
H28A H 0.6908 0.6051 -0.0207 0.067 Uiso 1 1 calc R . .
C29 C 0.7573(6) 0.7354(5) -0.1279(5) 0.054(2) Uani 1 1 d . . .
H29A H 0.6903 0.7537 -0.1460 0.064 Uiso 1 1 calc R . .
C30 C 0.8221(7) 0.7097(5) -0.1829(5) 0.054(2) Uani 1 1 d . . .
H30A H 0.7973 0.7060 -0.2364 0.065 Uiso 1 1 calc R . .
C31 C 0.9232(6) 0.6900(4) -0.1559(4) 0.0440(17) Uani 1 1 d . . .
C32 C 0.9567(5) 0.6897(4) -0.0762(4) 0.0423(17) Uani 1 1 d . . .
H32A H 1.0252 0.6751 -0.0578 0.051 Uiso 1 1 calc R . .
C33 C 0.8873(6) 0.7115(4) -0.0241(4) 0.0376(16) Uani 1 1 d . . .
C34 C 0.9173(6) 0.7110(4) 0.0654(4) 0.0450(18) Uani 1 1 d . . .
C35 C 1.1768(7) 0.5696(5) 0.1310(5) 0.061(2) Uani 1 1 d . . .
H35A H 1.1165 0.5968 0.1493 0.074 Uiso 1 1 calc R . .
C36 C 0.8862(8) 0.6006(7) 0.2378(6) 0.088(3) Uani 1 1 d . . .
H36A H 0.8636 0.6506 0.2136 0.105 Uiso 1 1 calc R . .
N1 N 0.7500(4) 0.8818(3) 0.0289(3) 0.0376(13) Uani 1 1 d . . .
N2 N 0.6403(4) 0.6641(3) 0.0661(4) 0.0424(14) Uani 1 1 d . . .
N3 N 0.7879(4) 0.7351(3) -0.0490(3) 0.0401(14) Uani 1 1 d . . .
O1 O 0.8432(4) 0.7307(3) 0.1068(3) 0.0456(13) Uani 1 1 d . . .
O2 O 1.0066(4) 0.6926(4) 0.0917(3) 0.0566(14) Uani 1 1 d . . .
Br1 Br 1.01500(7) 0.66146(6) -0.22960(6) 0.0702(3) Uani 1 1 d . . .
S1 S 0.48245(15) 0.93484(12) -0.10546(12) 0.0469(5) Uani 1 1 d . . .
Cl1 Cl 1.1356(3) 0.5262(2) 0.0406(2) 0.1154(12) Uani 1 1 d . . .
Cl2 Cl 1.2765(2) 0.63773(19) 0.1235(2) 0.1118(11) Uani 1 1 d . . .
Cl3 Cl 1.2190(3) 0.49931(19) 0.2005(2) 0.1239(13) Uani 1 1 d . . .
Cl4 Cl 1.0099(3) 0.6137(2) 0.29165(19) 0.1238(12) Uani 1 1 d . . .
Cl5 Cl 0.8918(3) 0.53228(18) 0.1622(2) 0.1128(11) Uani 1 1 d . . .
Cl6 Cl 0.7958(4) 0.5729(3) 0.3006(2) 0.1578(17) Uani 1 1 d . . .


_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 1.991(7) . ?
Ir1 C18 2.006(8) . ?
Ir1 N1 2.018(6) . ?
Ir1 N2 2.041(6) . ?
Ir1 N3 2.153(6) . ?
Ir1 O1 2.168(5) . ?
C1 C2 1.352(10) . ?
C1 N1 1.377(8) . ?
C2 C3 1.396(10) . ?
C3 C8 1.416(10) . ?
C3 C4 1.437(11) . ?
C4 C5 1.360(12) . ?
C5 C6 1.384(12) . ?
C6 C7 1.408(11) . ?
C7 C8 1.405(10) . ?
C8 C9 1.413(9) . ?
C9 N1 1.362(8) . ?
C9 C10 1.449(9) . ?
C10 C11 1.356(9) . ?
C10 S1 1.762(7) . ?
C11 C12 1.450(9) . ?
C12 C13 1.348(10) . ?
C12 C17 1.473(10) . ?
C13 C14 1.380(10) . ?
C13 S1 1.762(8) . ?
C14 C15 1.304(13) . ?
C15 C16 1.479(14) . ?
C16 C17 1.365(10) . ?
C18 C19 1.324(10) . ?
C18 C23 1.477(10) . ?
C19 C20 1.375(10) . ?
C20 C21 1.319(12) . ?
C21 C22 1.408(14) . ?
C22 C23 1.402(12) . ?
C23 C24 1.416(11) . ?
C24 N2 1.352(10) . ?
C24 C25 1.417(12) . ?
C25 C26 1.342(14) . ?
C26 C27 1.373(13) . ?
C27 C28 1.382(11) . ?
C28 N2 1.335(10) . ?
C29 N3 1.352(9) . ?
C29 C30 1.385(11) . ?
C30 C31 1.363(10) . ?
C31 C32 1.372(10) . ?
C31 Br1 1.871(8) . ?
C32 C33 1.371(10) . ?
C33 N3 1.354(8) . ?
C33 C34 1.523(10) . ?
C34 O2 1.218(8) . ?
C34 O1 1.285(9) . ?
C35 Cl3 1.727(9) . ?
C35 Cl1 1.733(9) . ?
C35 Cl2 1.742(9) . ?
C36 Cl6 1.723(10) . ?
C36 Cl5 1.744(11) . ?
C36 Cl4 1.748(11) . ?

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 C18 86.6(3) . . ?
C11 Ir1 N1 79.0(2) . . ?
C18 Ir1 N1 94.6(3) . . ?
C11 Ir1 N2 101.5(3) . . ?
C18 Ir1 N2 81.5(3) . . ?
N1 Ir1 N2 176.0(2) . . ?
C11 Ir1 N3 99.6(2) . . ?
C18 Ir1 N3 173.6(2) . . ?
N1 Ir1 N3 88.2(2) . . ?
N2 Ir1 N3 95.6(2) . . ?
C11 Ir1 O1 172.5(2) . . ?
C18 Ir1 O1 98.1(2) . . ?
N1 Ir1 O1 94.8(2) . . ?
N2 Ir1 O1 85.0(2) . . ?
N3 Ir1 O1 75.9(2) . . ?
C2 C1 N1 122.6(7) . . ?
C1 C2 C3 120.0(7) . . ?
C2 C3 C8 118.9(6) . . ?
C2 C3 C4 122.2(7) . . ?
C8 C3 C4 118.9(7) . . ?
C5 C4 C3 121.3(8) . . ?
C4 C5 C6 120.2(8) . . ?
C5 C6 C7 120.2(8) . . ?
C6 C7 C8 121.0(8) . . ?
C7 C8 C9 123.3(7) . . ?
C7 C8 C3 118.3(7) . . ?
C9 C8 C3 118.4(6) . . ?
N1 C9 C8 121.2(6) . . ?
N1 C9 C10 108.7(6) . . ?
C8 C9 C10 130.1(6) . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 S1 114.1(5) . . ?
C9 C10 S1 126.7(5) . . ?
C10 C11 C12 109.5(6) . . ?
C10 C11 Ir1 114.1(5) . . ?
C12 C11 Ir1 136.4(5) . . ?
C13 C12 C11 115.7(6) . . ?
C13 C12 C17 117.0(7) . . ?
C11 C12 C17 127.3(6) . . ?
C12 C13 C14 124.7(7) . . ?
C12 C13 S1 110.8(5) . . ?
C14 C13 S1 124.4(6) . . ?
C15 C14 C13 118.4(8) . . ?
C14 C15 C16 123.0(9) . . ?
C17 C16 C15 116.9(8) . . ?
C16 C17 C12 119.9(8) . . ?
C19 C18 C23 117.4(7) . . ?
C19 C18 Ir1 131.0(6) . . ?
C23 C18 Ir1 111.6(6) . . ?
C18 C19 C20 122.2(8) . . ?
C21 C20 C19 124.0(9) . . ?
C20 C21 C22 117.6(8) . . ?
C23 C22 C21 120.9(9) . . ?
C22 C23 C24 126.4(8) . . ?
C22 C23 C18 117.9(8) . . ?
C24 C23 C18 115.7(7) . . ?
N2 C24 C25 117.6(8) . . ?
N2 C24 C23 115.4(6) . . ?
C25 C24 C23 126.9(8) . . ?
C26 C25 C24 122.2(9) . . ?
C25 C26 C27 119.3(8) . . ?
C28 C27 C26 117.5(9) . . ?
N2 C28 C27 123.7(8) . . ?
N3 C29 C30 122.5(7) . . ?
C29 C30 C31 117.9(7) . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 Br1 120.6(6) . . ?
C30 C31 Br1 118.8(6) . . ?
C33 C32 C31 118.9(7) . . ?
N3 C33 C32 122.1(7) . . ?
N3 C33 C34 115.7(6) . . ?
C32 C33 C34 122.2(6) . . ?
O2 C34 O1 125.7(7) . . ?
O2 C34 C33 119.1(7) . . ?
O1 C34 C33 115.1(6) . . ?
Cl3 C35 Cl1 110.2(5) . . ?
Cl3 C35 Cl2 110.0(5) . . ?
Cl1 C35 Cl2 112.0(5) . . ?
Cl6 C36 Cl5 110.9(7) . . ?
Cl6 C36 Cl4 110.0(5) . . ?
Cl5 C36 Cl4 111.2(6) . . ?
C9 N1 C1 118.8(6) . . ?
C9 N1 Ir1 118.8(4) . . ?
C1 N1 Ir1 122.4(5) . . ?
C28 N2 C24 119.6(6) . . ?
C28 N2 Ir1 124.8(5) . . ?
C24 N2 Ir1 115.4(5) . . ?
C33 N3 C29 117.8(6) . . ?
C33 N3 Ir1 115.2(5) . . ?
C29 N3 Ir1 127.0(5) . . ?
C34 O1 Ir1 117.6(4) . . ?
C13 S1 C10 89.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.23
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.193
