# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_180528c
_database_code_depnum_ccdc_archive 'CCDC 1864242'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H44 Cl Ir N2 O3 S'
_chemical_formula_weight         800.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   13.6458(12)
_cell_length_b                   17.4382(15)
_cell_length_c                   14.3952(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.352(3)
_cell_angle_gamma                90.00
_cell_volume                     3303.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5204
_cell_measurement_theta_min      2.398
_cell_measurement_theta_max      27.404

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2364
_exptl_absorpt_correction_T_max  0.2829
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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_%        ?
_diffrn_reflns_number            16189
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5812
_reflns_number_gt                4334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0418P)²+0.3881P] 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         5812
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.444072(16) 0.172652(12) 0.610531(15) 0.02497(9) Uani 1 1 d . . .
S1 S 0.50181(12) 0.59573(10) 0.73350(11) 0.0387(4) Uani 1 1 d . . .
Cl1 Cl 0.48146(14) 0.04259(9) 0.66514(12) 0.0505(5) Uani 1 1 d . . .
N1 N 0.3049(3) 0.1221(3) 0.5391(3) 0.0273(11) Uani 1 1 d . . .
N2 N 0.3508(3) 0.1915(2) 0.7058(3) 0.0248(11) Uani 1 1 d . . .
O1 O 0.480(3) 0.5245(18) 0.776(3) 0.058(7) Uani 0.70(14) 1 d P A 1
O2 O 0.5987(16) 0.597(4) 0.7145(13) 0.064(10) Uani 0.70(14) 1 d P A 1
O3 O 0.478(4) 0.6618(19) 0.7854(12) 0.061(8) Uani 0.70(14) 1 d P A 1
O1' O 0.458(6) 0.549(8) 0.789(4) 0.058(17) Uani 0.30(14) 1 d P A 2
O2' O 0.523(11) 0.672(3) 0.773(5) 0.07(2) Uani 0.30(14) 1 d P A 2
O3' O 0.595(5) 0.559(7) 0.719(4) 0.054(15) Uani 0.30(14) 1 d P A 2
C1 C 0.2611(4) 0.1615(3) 0.6783(4) 0.0320(14) Uani 1 1 d . . .
H1 H 0.2156 0.1659 0.7159 0.038 Uiso 1 1 calc R . .
C2 C 0.2334(4) 0.1209(3) 0.5879(4) 0.0324(14) Uani 1 1 d . . .
C3 C 0.1408(5) 0.0851(4) 0.5533(4) 0.0424(16) Uani 1 1 d . . .
H3 H 0.0927 0.0849 0.5885 0.051 Uiso 1 1 calc R . .
C4 C 0.1217(5) 0.0490(4) 0.4636(4) 0.0443(17) Uani 1 1 d . . .
H4 H 0.0588 0.0267 0.4364 0.053 Uiso 1 1 calc R . .
C5 C 0.1961(5) 0.0468(4) 0.4163(4) 0.0402(16) Uani 1 1 d . . .
H5 H 0.1852 0.0211 0.3578 0.048 Uiso 1 1 calc R . .
C6 C 0.2866(5) 0.0825(3) 0.4555(4) 0.0359(15) Uani 1 1 d . . .
H6 H 0.3375 0.0795 0.4236 0.043 Uiso 1 1 calc R . .
C7 C 0.3699(4) 0.2384(3) 0.7933(4) 0.0290(14) Uani 1 1 d . . .
C8 C 0.3171(4) 0.3066(3) 0.7931(4) 0.0304(14) Uani 1 1 d . . .
C9 C 0.3372(5) 0.3472(4) 0.8806(4) 0.0406(16) Uani 1 1 d . . .
H9 H 0.3027 0.3929 0.8830 0.049 Uiso 1 1 calc R . .
C10 C 0.4055(5) 0.3219(4) 0.9618(4) 0.0436(17) Uani 1 1 d . . .
H10 H 0.4166 0.3498 1.0188 0.052 Uiso 1 1 calc R . .
C11 C 0.4571(5) 0.2560(4) 0.9593(4) 0.0420(17) Uani 1 1 d . . .
H11 H 0.5039 0.2396 1.0152 0.050 Uiso 1 1 calc R . .
C12 C 0.4428(4) 0.2114(4) 0.8757(4) 0.0334(14) Uani 1 1 d . . .
C13 C 0.2413(5) 0.3416(3) 0.7065(4) 0.0344(15) Uani 1 1 d . . .
H13 H 0.2454 0.3133 0.6488 0.041 Uiso 1 1 calc R . .
C14 C 0.2644(5) 0.4254(4) 0.6926(5) 0.0488(18) Uani 1 1 d . . .
H14A H 0.2260 0.4421 0.6300 0.073 Uiso 1 1 calc R . .
H14B H 0.3357 0.4313 0.6979 0.073 Uiso 1 1 calc R . .
H14C H 0.2463 0.4558 0.7411 0.073 Uiso 1 1 calc R . .
C15 C 0.1337(5) 0.3349(4) 0.7162(5) 0.0493(19) Uani 1 1 d . . .
H15A H 0.1177 0.2818 0.7222 0.074 Uiso 1 1 calc R . .
H15B H 0.0872 0.3562 0.6601 0.074 Uiso 1 1 calc R . .
H15C H 0.1282 0.3623 0.7724 0.074 Uiso 1 1 calc R . .
C16 C 0.4955(5) 0.1361(4) 0.8774(5) 0.0460(17) Uani 1 1 d . . .
H16 H 0.4996 0.1260 0.8116 0.055 Uiso 1 1 calc R . .
C17 C 0.4314(6) 0.0717(4) 0.9043(6) 0.079(3) Uani 1 1 d . . .
H17A H 0.4318 0.0767 0.9708 0.119 Uiso 1 1 calc R . .
H17B H 0.4596 0.0229 0.8943 0.119 Uiso 1 1 calc R . .
H17C H 0.3629 0.0753 0.8647 0.119 Uiso 1 1 calc R . .
C18 C 0.6024(5) 0.1326(5) 0.9417(5) 0.075(3) Uani 1 1 d . . .
H18A H 0.6404 0.1758 0.9288 0.113 Uiso 1 1 calc R . .
H18B H 0.6344 0.0861 0.9293 0.113 Uiso 1 1 calc R . .
H18C H 0.6006 0.1337 1.0079 0.113 Uiso 1 1 calc R . .
C19 C 0.4917(4) 0.2168(4) 0.4876(4) 0.0327(14) Uani 1 1 d . . .
C20 C 0.4628(4) 0.2788(3) 0.5402(4) 0.0305(14) Uani 1 1 d . . .
C21 C 0.5314(4) 0.2787(3) 0.6345(4) 0.0316(14) Uani 1 1 d . . .
C22 C 0.5983(4) 0.2160(4) 0.6418(4) 0.0365(15) Uani 1 1 d . . .
C23 C 0.5738(4) 0.1769(3) 0.5496(4) 0.0342(14) Uani 1 1 d . . .
C24 C 0.4455(6) 0.1999(4) 0.3831(4) 0.055(2) Uani 1 1 d . . .
H24A H 0.4653 0.1494 0.3685 0.082 Uiso 1 1 calc R . .
H24B H 0.4689 0.2369 0.3445 0.082 Uiso 1 1 calc R . .
H24C H 0.3728 0.2025 0.3695 0.082 Uiso 1 1 calc R . .
C25 C 0.3820(5) 0.3367(4) 0.4982(5) 0.0467(18) Uani 1 1 d . . .
H25A H 0.3631 0.3632 0.5493 0.070 Uiso 1 1 calc R . .
H25B H 0.3236 0.3112 0.4582 0.070 Uiso 1 1 calc R . .
H25C H 0.4076 0.3729 0.4601 0.070 Uiso 1 1 calc R . .
C26 C 0.5370(5) 0.3383(4) 0.7107(5) 0.0491(19) Uani 1 1 d . . .
H26A H 0.5817 0.3789 0.7026 0.074 Uiso 1 1 calc R . .
H26B H 0.5627 0.3155 0.7732 0.074 Uiso 1 1 calc R . .
H26C H 0.4704 0.3588 0.7053 0.074 Uiso 1 1 calc R . .
C27 C 0.6868(5) 0.1948(5) 0.7246(6) 0.066(2) Uani 1 1 d . . .
H27A H 0.7489 0.2105 0.7108 0.098 Uiso 1 1 calc R . .
H27B H 0.6878 0.1403 0.7340 0.098 Uiso 1 1 calc R . .
H27C H 0.6805 0.2200 0.7820 0.098 Uiso 1 1 calc R . .
C28 C 0.6313(6) 0.1113(4) 0.5232(6) 0.068(2) Uani 1 1 d . . .
H28A H 0.5926 0.0892 0.4637 0.102 Uiso 1 1 calc R . .
H28B H 0.6429 0.0733 0.5732 0.102 Uiso 1 1 calc R . .
H28C H 0.6953 0.1293 0.5158 0.102 Uiso 1 1 calc R . .
C29 C 0.4113(4) 0.6007(4) 0.6183(4) 0.0337(15) Uani 1 1 d . A .
C30 C 0.4071(5) 0.5431(4) 0.5534(4) 0.0409(16) Uani 1 1 d . . .
H30 H 0.4516 0.5019 0.5695 0.049 Uiso 1 1 calc R A .
C31 C 0.3376(5) 0.5451(4) 0.4637(5) 0.0513(19) Uani 1 1 d . A .
H31 H 0.3357 0.5052 0.4203 0.062 Uiso 1 1 calc R . .
C32 C 0.2716(5) 0.6055(4) 0.4386(5) 0.0465(18) Uani 1 1 d . . .
C33 C 0.2764(5) 0.6641(4) 0.5034(5) 0.0493(18) Uani 1 1 d . A .
H33 H 0.2321 0.7054 0.4871 0.059 Uiso 1 1 calc R . .
C34 C 0.3464(5) 0.6624(4) 0.5924(5) 0.0425(17) Uani 1 1 d . . .
H34 H 0.3499 0.7030 0.6351 0.051 Uiso 1 1 calc R A .
C35 C 0.1923(6) 0.6052(5) 0.3413(5) 0.080(3) Uani 1 1 d . A .
H35A H 0.2224 0.5857 0.2928 0.119 Uiso 1 1 calc R . .
H35B H 0.1685 0.6565 0.3249 0.119 Uiso 1 1 calc R . .
H35C H 0.1363 0.5731 0.3449 0.119 Uiso 1 1 calc R . .


_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 N1 2.100(4) . ?
Ir1 N2 2.129(4) . ?
Ir1 C20 2.157(6) . ?
Ir1 C22 2.168(5) . ?
Ir1 C23 2.175(6) . ?
Ir1 C21 2.176(6) . ?
Ir1 C19 2.181(6) . ?
Ir1 Cl1 2.4104(16) . ?
S1 O1' 1.37(8) . ?
S1 O2 1.42(2) . ?
S1 O2' 1.44(4) . ?
S1 O1 1.45(3) . ?
S1 O3 1.458(17) . ?
S1 O3' 1.49(4) . ?
S1 C29 1.788(6) . ?
N1 C2 1.345(7) . ?
N1 C6 1.352(7) . ?
N2 C1 1.293(7) . ?
N2 C7 1.467(7) . ?
C1 C2 1.441(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.390(8) . ?
C7 C12 1.412(7) . ?
C8 C9 1.408(8) . ?
C8 C13 1.521(8) . ?
C9 C10 1.361(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(8) . ?
C11 H11 0.9300 . ?
C12 C16 1.494(9) . ?
C13 C15 1.515(8) . ?
C13 C14 1.519(8) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.507(9) . ?
C16 C17 1.535(10) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C23 1.416(8) . ?
C19 C20 1.434(8) . ?
C19 C24 1.498(8) . ?
C20 C21 1.430(8) . ?
C20 C25 1.500(8) . ?
C21 C22 1.411(8) . ?
C21 C26 1.500(8) . ?
C22 C23 1.450(8) . ?
C22 C27 1.501(8) . ?
C23 C28 1.492(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.362(8) . ?
C29 C34 1.381(8) . ?
C30 C31 1.385(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(9) . ?
C32 C35 1.527(9) . ?
C33 C34 1.381(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
N1 Ir1 N2 76.28(17) . . ?
N1 Ir1 C20 109.55(19) . . ?
N2 Ir1 C20 109.57(19) . . ?
N1 Ir1 C22 161.9(2) . . ?
N2 Ir1 C22 121.7(2) . . ?
C20 Ir1 C22 64.5(2) . . ?
N1 Ir1 C23 123.0(2) . . ?
N2 Ir1 C23 160.7(2) . . ?
C20 Ir1 C23 64.6(2) . . ?
C22 Ir1 C23 39.0(2) . . ?
N1 Ir1 C21 145.1(2) . . ?
N2 Ir1 C21 99.34(19) . . ?
C20 Ir1 C21 38.5(2) . . ?
C22 Ir1 C21 37.9(2) . . ?
C23 Ir1 C21 64.2(2) . . ?
N1 Ir1 C19 100.2(2) . . ?
N2 Ir1 C19 145.6(2) . . ?
C20 Ir1 C19 38.6(2) . . ?
C22 Ir1 C19 64.1(2) . . ?
C23 Ir1 C19 37.9(2) . . ?
C21 Ir1 C19 63.9(2) . . ?
N1 Ir1 Cl1 81.40(13) . . ?
N2 Ir1 Cl1 92.66(12) . . ?
C20 Ir1 Cl1 156.83(16) . . ?
C22 Ir1 Cl1 98.63(18) . . ?
C23 Ir1 Cl1 92.25(17) . . ?
C21 Ir1 Cl1 133.46(16) . . ?
C19 Ir1 Cl1 120.93(17) . . ?
O1' S1 O2 133(3) . . ?
O1' S1 O2' 113(3) . . ?
O2 S1 O2' 88(4) . . ?
O1' S1 O1 23(4) . . ?
O2 S1 O1 113.3(13) . . ?
O2' S1 O1 131(3) . . ?
O1' S1 O3 89(4) . . ?
O2 S1 O3 116.1(8) . . ?
O2' S1 O3 28(4) . . ?
O1 S1 O3 111.0(10) . . ?
O1' S1 O3' 110(2) . . ?
O2 S1 O3' 26(2) . . ?
O2' S1 O3' 111(3) . . ?
O1 S1 O3' 88(3) . . ?
O3 S1 O3' 137(2) . . ?
O1' S1 C29 105(3) . . ?
O2 S1 C29 105.7(8) . . ?
O2' S1 C29 110.0(17) . . ?
O1 S1 C29 105.4(11) . . ?
O3 S1 C29 104.0(10) . . ?
O3' S1 C29 107.1(16) . . ?
C2 N1 C6 118.0(5) . . ?
C2 N1 Ir1 116.0(3) . . ?
C6 N1 Ir1 125.4(4) . . ?
C1 N2 C7 115.3(5) . . ?
C1 N2 Ir1 114.8(4) . . ?
C7 N2 Ir1 129.7(3) . . ?
N2 C1 C2 118.5(5) . . ?
N2 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 C1 114.3(5) . . ?
C3 C2 C1 123.1(6) . . ?
C2 C3 C4 117.9(6) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.3(6) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C12 122.5(5) . . ?
C8 C7 N2 120.1(5) . . ?
C12 C7 N2 117.5(5) . . ?
C7 C8 C9 116.7(5) . . ?
C7 C8 C13 125.8(5) . . ?
C9 C8 C13 117.4(5) . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 116.3(6) . . ?
C11 C12 C16 121.1(5) . . ?
C7 C12 C16 122.4(5) . . ?
C15 C13 C14 109.1(5) . . ?
C15 C13 C8 111.0(5) . . ?
C14 C13 C8 112.0(5) . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C8 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 115.4(6) . . ?
C12 C16 C17 110.0(6) . . ?
C18 C16 C17 109.8(6) . . ?
C12 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.7(5) . . ?
C23 C19 C24 126.0(6) . . ?
C20 C19 C24 125.2(6) . . ?
C23 C19 Ir1 70.8(3) . . ?
C20 C19 Ir1 69.8(3) . . ?
C24 C19 Ir1 127.5(4) . . ?
C21 C20 C19 107.3(5) . . ?
C21 C20 C25 127.6(6) . . ?
C19 C20 C25 124.8(5) . . ?
C21 C20 Ir1 71.5(3) . . ?
C19 C20 Ir1 71.6(3) . . ?
C25 C20 Ir1 127.0(4) . . ?
C22 C21 C20 108.7(5) . . ?
C22 C21 C26 125.2(6) . . ?
C20 C21 C26 126.0(6) . . ?
C22 C21 Ir1 70.7(3) . . ?
C20 C21 Ir1 70.0(3) . . ?
C26 C21 Ir1 128.7(4) . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 C27 128.2(6) . . ?
C23 C22 C27 123.6(6) . . ?
C21 C22 Ir1 71.4(3) . . ?
C23 C22 Ir1 70.8(3) . . ?
C27 C22 Ir1 127.7(5) . . ?
C19 C23 C22 107.4(5) . . ?
C19 C23 C28 126.7(6) . . ?
C22 C23 C28 125.7(6) . . ?
C19 C23 Ir1 71.3(3) . . ?
C22 C23 Ir1 70.2(3) . . ?
C28 C23 Ir1 128.0(5) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.8(6) . . ?
C30 C29 S1 119.6(5) . . ?
C34 C29 S1 121.6(5) . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.3(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 118.9(6) . . ?
C31 C32 C35 119.7(7) . . ?
C33 C32 C35 121.4(7) . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.3(6) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ir1 N1 C2 -4.8(4) . . . . ?
C20 Ir1 N1 C2 -111.0(4) . . . . ?
C22 Ir1 N1 C2 -178.5(6) . . . . ?
C23 Ir1 N1 C2 177.2(4) . . . . ?
C21 Ir1 N1 C2 -91.5(5) . . . . ?
C19 Ir1 N1 C2 -149.9(4) . . . . ?
Cl1 Ir1 N1 C2 90.1(4) . . . . ?
N2 Ir1 N1 C6 -175.6(5) . . . . ?
C20 Ir1 N1 C6 78.2(5) . . . . ?
C22 Ir1 N1 C6 10.8(9) . . . . ?
C23 Ir1 N1 C6 6.4(6) . . . . ?
C21 Ir1 N1 C6 97.7(5) . . . . ?
C19 Ir1 N1 C6 39.4(5) . . . . ?
Cl1 Ir1 N1 C6 -80.7(5) . . . . ?
N1 Ir1 N2 C1 3.2(4) . . . . ?
C20 Ir1 N2 C1 109.4(4) . . . . ?
C22 Ir1 N2 C1 -179.1(4) . . . . ?
C23 Ir1 N2 C1 178.1(6) . . . . ?
C21 Ir1 N2 C1 147.8(4) . . . . ?
C19 Ir1 N2 C1 91.1(5) . . . . ?
Cl1 Ir1 N2 C1 -77.3(4) . . . . ?
N1 Ir1 N2 C7 -171.3(5) . . . . ?
C20 Ir1 N2 C7 -65.1(5) . . . . ?
C22 Ir1 N2 C7 6.4(5) . . . . ?
C23 Ir1 N2 C7 3.7(9) . . . . ?
C21 Ir1 N2 C7 -26.6(5) . . . . ?
C19 Ir1 N2 C7 -83.3(5) . . . . ?
Cl1 Ir1 N2 C7 108.3(4) . . . . ?
C7 N2 C1 C2 174.0(5) . . . . ?
Ir1 N2 C1 C2 -1.2(7) . . . . ?
C6 N1 C2 C3 -4.0(9) . . . . ?
Ir1 N1 C2 C3 -175.4(5) . . . . ?
C6 N1 C2 C1 177.2(5) . . . . ?
Ir1 N1 C2 C1 5.7(6) . . . . ?
N2 C1 C2 N1 -2.9(8) . . . . ?
N2 C1 C2 C3 178.2(6) . . . . ?
N1 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 178.6(6) . . . . ?
C2 C3 C4 C5 3.5(10) . . . . ?
C3 C4 C5 C6 -2.6(10) . . . . ?
C2 N1 C6 C5 4.9(9) . . . . ?
Ir1 N1 C6 C5 175.5(4) . . . . ?
C4 C5 C6 N1 -1.7(10) . . . . ?
C1 N2 C7 C8 -66.1(7) . . . . ?
Ir1 N2 C7 C8 108.3(5) . . . . ?
C1 N2 C7 C12 113.8(6) . . . . ?
Ir1 N2 C7 C12 -71.8(6) . . . . ?
C12 C7 C8 C9 -1.9(8) . . . . ?
N2 C7 C8 C9 178.0(5) . . . . ?
C12 C7 C8 C13 176.9(5) . . . . ?
N2 C7 C8 C13 -3.2(9) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C13 C8 C9 C10 -178.4(6) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C10 C11 C12 C16 -175.5(6) . . . . ?
C8 C7 C12 C11 2.0(8) . . . . ?
N2 C7 C12 C11 -177.9(5) . . . . ?
C8 C7 C12 C16 176.7(6) . . . . ?
N2 C7 C12 C16 -3.2(8) . . . . ?
C7 C8 C13 C15 108.3(7) . . . . ?
C9 C8 C13 C15 -72.9(7) . . . . ?
C7 C8 C13 C14 -129.5(6) . . . . ?
C9 C8 C13 C14 49.3(7) . . . . ?
C11 C12 C16 C18 -36.9(9) . . . . ?
C7 C12 C16 C18 148.6(6) . . . . ?
C11 C12 C16 C17 88.0(7) . . . . ?
C7 C12 C16 C17 -86.5(7) . . . . ?
N1 Ir1 C19 C23 -132.0(3) . . . . ?
N2 Ir1 C19 C23 147.5(3) . . . . ?
C20 Ir1 C19 C23 119.3(5) . . . . ?
C22 Ir1 C19 C23 38.5(3) . . . . ?
C21 Ir1 C19 C23 80.8(4) . . . . ?
Cl1 Ir1 C19 C23 -46.0(4) . . . . ?
N1 Ir1 C19 C20 108.7(3) . . . . ?
N2 Ir1 C19 C20 28.2(5) . . . . ?
C22 Ir1 C19 C20 -80.8(4) . . . . ?
C23 Ir1 C19 C20 -119.3(5) . . . . ?
C21 Ir1 C19 C20 -38.5(3) . . . . ?
Cl1 Ir1 C19 C20 -165.3(3) . . . . ?
N1 Ir1 C19 C24 -10.8(6) . . . . ?
N2 Ir1 C19 C24 -91.3(7) . . . . ?
C20 Ir1 C19 C24 -119.5(7) . . . . ?
C22 Ir1 C19 C24 159.7(7) . . . . ?
C23 Ir1 C19 C24 121.2(7) . . . . ?
C21 Ir1 C19 C24 -158.0(7) . . . . ?
Cl1 Ir1 C19 C24 75.2(6) . . . . ?
C23 C19 C20 C21 2.6(6) . . . . ?
C24 C19 C20 C21 -174.8(5) . . . . ?
Ir1 C19 C20 C21 63.0(4) . . . . ?
C23 C19 C20 C25 176.8(5) . . . . ?
C24 C19 C20 C25 -0.5(9) . . . . ?
Ir1 C19 C20 C25 -122.8(6) . . . . ?
C23 C19 C20 Ir1 -60.4(4) . . . . ?
C24 C19 C20 Ir1 122.2(6) . . . . ?
N1 Ir1 C20 C21 162.1(3) . . . . ?
N2 Ir1 C20 C21 80.2(3) . . . . ?
C22 Ir1 C20 C21 -36.4(3) . . . . ?
C23 Ir1 C20 C21 -79.8(3) . . . . ?
C19 Ir1 C20 C21 -116.2(5) . . . . ?
Cl1 Ir1 C20 C21 -82.6(5) . . . . ?
N1 Ir1 C20 C19 -81.7(3) . . . . ?
N2 Ir1 C20 C19 -163.6(3) . . . . ?
C22 Ir1 C20 C19 79.8(4) . . . . ?
C23 Ir1 C20 C19 36.4(3) . . . . ?
C21 Ir1 C20 C19 116.2(5) . . . . ?
Cl1 Ir1 C20 C19 33.6(6) . . . . ?
N1 Ir1 C20 C25 38.5(6) . . . . ?
N2 Ir1 C20 C25 -43.4(6) . . . . ?
C22 Ir1 C20 C25 -160.0(6) . . . . ?
C23 Ir1 C20 C25 156.6(6) . . . . ?
C21 Ir1 C20 C25 -123.6(7) . . . . ?
C19 Ir1 C20 C25 120.2(7) . . . . ?
Cl1 Ir1 C20 C25 153.8(4) . . . . ?
C19 C20 C21 C22 -2.7(6) . . . . ?
C25 C20 C21 C22 -176.7(6) . . . . ?
Ir1 C20 C21 C22 60.4(4) . . . . ?
C19 C20 C21 C26 173.0(6) . . . . ?
C25 C20 C21 C26 -1.0(9) . . . . ?
Ir1 C20 C21 C26 -123.9(6) . . . . ?
C19 C20 C21 Ir1 -63.1(4) . . . . ?
C25 C20 C21 Ir1 122.9(6) . . . . ?
N1 Ir1 C21 C22 -149.6(4) . . . . ?
N2 Ir1 C21 C22 131.0(3) . . . . ?
C20 Ir1 C21 C22 -119.2(5) . . . . ?
C23 Ir1 C21 C22 -38.3(3) . . . . ?
C19 Ir1 C21 C22 -80.7(4) . . . . ?
Cl1 Ir1 C21 C22 28.2(4) . . . . ?
N1 Ir1 C21 C20 -30.4(5) . . . . ?
N2 Ir1 C21 C20 -109.8(3) . . . . ?
C22 Ir1 C21 C20 119.2(5) . . . . ?
C23 Ir1 C21 C20 80.9(4) . . . . ?
C19 Ir1 C21 C20 38.5(3) . . . . ?
Cl1 Ir1 C21 C20 147.5(3) . . . . ?
N1 Ir1 C21 C26 90.2(6) . . . . ?
N2 Ir1 C21 C26 10.9(6) . . . . ?
C20 Ir1 C21 C26 120.7(7) . . . . ?
C22 Ir1 C21 C26 -120.1(7) . . . . ?
C23 Ir1 C21 C26 -158.4(7) . . . . ?
C19 Ir1 C21 C26 159.2(6) . . . . ?
Cl1 Ir1 C21 C26 -91.9(6) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C26 C21 C22 C23 -174.0(6) . . . . ?
Ir1 C21 C22 C23 61.7(4) . . . . ?
C20 C21 C22 C27 176.2(6) . . . . ?
C26 C21 C22 C27 0.5(10) . . . . ?
Ir1 C21 C22 C27 -123.8(7) . . . . ?
C20 C21 C22 Ir1 -60.0(4) . . . . ?
C26 C21 C22 Ir1 124.3(6) . . . . ?
N1 Ir1 C22 C21 111.6(7) . . . . ?
N2 Ir1 C22 C21 -61.1(4) . . . . ?
C20 Ir1 C22 C21 37.0(3) . . . . ?
C23 Ir1 C22 C21 117.5(5) . . . . ?
C19 Ir1 C22 C21 80.0(4) . . . . ?
Cl1 Ir1 C22 C21 -159.7(3) . . . . ?
N1 Ir1 C22 C23 -5.8(9) . . . . ?
N2 Ir1 C22 C23 -178.6(3) . . . . ?
C20 Ir1 C22 C23 -80.4(4) . . . . ?
C21 Ir1 C22 C23 -117.5(5) . . . . ?
C19 Ir1 C22 C23 -37.4(3) . . . . ?
Cl1 Ir1 C22 C23 82.9(3) . . . . ?
N1 Ir1 C22 C27 -124.0(7) . . . . ?
N2 Ir1 C22 C27 63.3(7) . . . . ?
C20 Ir1 C22 C27 161.4(7) . . . . ?
C23 Ir1 C22 C27 -118.1(8) . . . . ?
C21 Ir1 C22 C27 124.4(8) . . . . ?
C19 Ir1 C22 C27 -155.5(7) . . . . ?
Cl1 Ir1 C22 C27 -35.3(6) . . . . ?
C20 C19 C23 C22 -1.5(6) . . . . ?
C24 C19 C23 C22 175.8(6) . . . . ?
Ir1 C19 C23 C22 -61.3(4) . . . . ?
C20 C19 C23 C28 -176.4(6) . . . . ?
C24 C19 C23 C28 1.0(10) . . . . ?
Ir1 C19 C23 C28 123.9(7) . . . . ?
C20 C19 C23 Ir1 59.8(4) . . . . ?
C24 C19 C23 Ir1 -122.9(6) . . . . ?
C21 C22 C23 C19 -0.1(6) . . . . ?
C27 C22 C23 C19 -174.9(6) . . . . ?
Ir1 C22 C23 C19 62.0(4) . . . . ?
C21 C22 C23 C28 174.8(6) . . . . ?
C27 C22 C23 C28 0.0(10) . . . . ?
Ir1 C22 C23 C28 -123.1(6) . . . . ?
C21 C22 C23 Ir1 -62.1(4) . . . . ?
C27 C22 C23 Ir1 123.1(6) . . . . ?
N1 Ir1 C23 C19 60.7(4) . . . . ?
N2 Ir1 C23 C19 -113.5(6) . . . . ?
C20 Ir1 C23 C19 -37.0(3) . . . . ?
C22 Ir1 C23 C19 -117.2(5) . . . . ?
C21 Ir1 C23 C19 -79.9(4) . . . . ?
Cl1 Ir1 C23 C19 141.9(3) . . . . ?
N1 Ir1 C23 C22 177.8(3) . . . . ?
N2 Ir1 C23 C22 3.7(8) . . . . ?
C20 Ir1 C23 C22 80.2(4) . . . . ?
C21 Ir1 C23 C22 37.2(3) . . . . ?
C19 Ir1 C23 C22 117.2(5) . . . . ?
Cl1 Ir1 C23 C22 -101.0(3) . . . . ?
N1 Ir1 C23 C28 -61.8(7) . . . . ?
N2 Ir1 C23 C28 124.1(7) . . . . ?
C20 Ir1 C23 C28 -159.5(7) . . . . ?
C22 Ir1 C23 C28 120.4(8) . . . . ?
C21 Ir1 C23 C28 157.6(7) . . . . ?
C19 Ir1 C23 C28 -122.4(7) . . . . ?
Cl1 Ir1 C23 C28 19.4(6) . . . . ?
O1' S1 C29 C30 -82(6) . . . . ?
O2 S1 C29 C30 63(3) . . . . ?
O2' S1 C29 C30 156(7) . . . . ?
O1 S1 C29 C30 -58(3) . . . . ?
O3 S1 C29 C30 -175(3) . . . . ?
O3' S1 C29 C30 35(5) . . . . ?
O1' S1 C29 C34 99(6) . . . . ?
O2 S1 C29 C34 -116(3) . . . . ?
O2' S1 C29 C34 -23(7) . . . . ?
O1 S1 C29 C34 124(3) . . . . ?
O3 S1 C29 C34 7(3) . . . . ?
O3' S1 C29 C34 -144(5) . . . . ?
C34 C29 C30 C31 -1.5(10) . . . . ?
S1 C29 C30 C31 179.7(5) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C33 0.7(10) . . . . ?
C30 C31 C32 C35 -177.3(6) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C35 C32 C33 C34 177.9(6) . . . . ?
C30 C29 C34 C33 2.1(10) . . . . ?
S1 C29 C34 C33 -179.1(5) . . . . ?
C32 C33 C34 C29 -1.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_171209a_sq
_database_code_depnum_ccdc_archive 'CCDC 1864243'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Cl Ir N2 O3 S'
_chemical_formula_weight         758.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   13.0071(12)
_cell_length_b                   18.2846(16)
_cell_length_c                   15.6503(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.658(4)
_cell_angle_gamma                90
_cell_volume                     3459.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8601
_cell_measurement_theta_min      2.632
_cell_measurement_theta_max      27.482

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.028
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3329
_exptl_absorpt_correction_T_max  0.7388
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17320
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6090
_reflns_number_gt                4840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     370
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.886
_refine_ls_restrained_S_all      1.886
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.14848(3) 0.22709(2) 0.98121(2) 0.02945(15) Uani 1 1 d . . . . .
Cl1 Cl 0.2441(3) 0.29183(14) 1.12201(16) 0.0493(7) Uani 1 1 d . . . . .
N1 N 0.2777(6) 0.1476(4) 1.0436(5) 0.0329(17) Uani 1 1 d . . . . .
N2 N 0.2703(6) 0.2532(4) 0.9267(5) 0.0307(17) Uani 1 1 d . . . . .
O1 O 0.2127(7) 0.4224(4) 0.5384(5) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.2285(8) 0.5256(4) 0.6373(5) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.3927(7) 0.4608(4) 0.6458(5) 0.062(2) Uani 1 1 d . . . . .
S1 S 0.2745(3) 0.45722(13) 0.62549(18) 0.0463(7) Uani 1 1 d . . . . .
C1 C 0.3580(9) 0.2145(5) 0.9555(6) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.4164 0.2246 0.9366 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3657(7) 0.1550(5) 1.0174(6) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.4568(9) 0.1076(6) 1.0482(7) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.5166 0.1144 1.0300 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4563(9) 0.0529(6) 1.1034(7) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.5135 0.0189 1.1199 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3732(10) 0.0457(5) 1.1367(7) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.2843(8) 0.0954(5) 1.1085(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.2064(10) 0.0942(6) 1.1514(6) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.1485 0.1276 1.1340 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2157(11) 0.0437(6) 1.2188(8) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.1647 0.0447 1.2477 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2975(13) -0.0081(6) 1.2448(8) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.2997 -0.0431 1.2886 0.087 Uiso 1 1 calc R U . . .
C10 C 0.3780(11) -0.0079(5) 1.2049(7) 0.066(3) Uani 1 1 d . U . . .
H10 H 0.4344 -0.0425 1.2227 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2637(7) 0.3048(5) 0.8513(6) 0.0305(19) Uani 1 1 d . . . . .
C12 C 0.2632(8) 0.3808(5) 0.8663(6) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.2613(8) 0.4254(5) 0.7933(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.2605 0.4759 0.8001 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2604(8) 0.3971(5) 0.7115(6) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.2584(7) 0.3221(5) 0.6991(6) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.2564 0.3035 0.6432 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2594(8) 0.2742(4) 0.7675(6) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.2692(11) 0.4115(6) 0.9571(7) 0.056(2) Uani 1 1 d . U . . .
H17 H 0.2337 0.3765 0.9849 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3896(12) 0.4178(7) 1.0197(8) 0.077(3) Uani 1 1 d . U . . .
H18A H 0.4257 0.3717 1.0221 0.116 Uiso 1 1 calc R U . . .
H18B H 0.3944 0.4312 1.0803 0.116 Uiso 1 1 calc R U . . .
H18C H 0.4250 0.4545 0.9963 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2096(12) 0.4853(6) 0.9483(7) 0.068(3) Uani 1 1 d . U . . .
H19A H 0.2048 0.4979 1.0063 0.102 Uiso 1 1 calc R U . . .
H19B H 0.1365 0.4817 0.9023 0.102 Uiso 1 1 calc R U . . .
H19C H 0.2503 0.5225 0.9309 0.102 Uiso 1 1 calc R U . . .
C20 C 0.2512(9) 0.1924(5) 0.7465(7) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.2296 0.1679 0.7930 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3690(10) 0.1599(6) 0.7543(8) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.3949 0.1855 0.7125 0.089 Uiso 1 1 calc R U . . .
H21B H 0.3615 0.1089 0.7391 0.089 Uiso 1 1 calc R U . . .
H21C H 0.4212 0.1661 0.8160 0.089 Uiso 1 1 calc R U . . .
C22 C 0.1652(9) 0.1729(6) 0.6522(6) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.1031 0.2054 0.6379 0.079 Uiso 1 1 calc R U . . .
H22B H 0.1408 0.1234 0.6530 0.079 Uiso 1 1 calc R U . . .
H22C H 0.1975 0.1776 0.6063 0.079 Uiso 1 1 calc R U . . .
C23 C 0.0080(7) 0.1855(5) 0.8659(6) 0.032(2) Uani 1 1 d . . . . .
C24 C -0.0034(8) 0.1603(5) 0.9480(6) 0.036(2) Uani 1 1 d . . . . .
C25 C -0.0085(9) 0.2231(5) 1.0028(8) 0.043(2) Uani 1 1 d . . . . .
C26 C -0.0045(9) 0.2881(5) 0.9505(7) 0.041(2) Uani 1 1 d . . . . .
C27 C 0.0020(8) 0.2634(5) 0.8671(7) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.0002(9) 0.1365(6) 0.7871(6) 0.047(3) Uani 1 1 d . . . . .
H28A H -0.0756 0.1231 0.7546 0.070 Uiso 1 1 calc R U . . .
H28B H 0.0434 0.0932 0.8100 0.070 Uiso 1 1 calc R U . . .
H28C H 0.0278 0.1617 0.7462 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0169(9) 0.0827(5) 0.9692(7) 0.047(3) Uani 1 1 d . . . . .
H29A H -0.0184 0.0792 1.0300 0.070 Uiso 1 1 calc R U . . .
H29B H 0.0440 0.0546 0.9662 0.070 Uiso 1 1 calc R U . . .
H29C H -0.0848 0.0641 0.9254 0.070 Uiso 1 1 calc R U . . .
C30 C -0.0252(10) 0.2217(6) 1.0935(8) 0.057(3) Uani 1 1 d . . . . .
H30A H -0.0815 0.2562 1.0917 0.086 Uiso 1 1 calc R U . . .
H30B H 0.0428 0.2344 1.1423 0.086 Uiso 1 1 calc R U . . .
H30C H -0.0474 0.1735 1.1040 0.086 Uiso 1 1 calc R U . . .
C31 C -0.0192(11) 0.3643(6) 0.9772(10) 0.074(4) Uani 1 1 d . . . . .
H31A H -0.0077 0.3979 0.9345 0.110 Uiso 1 1 calc R U . . .
H31B H 0.0334 0.3740 1.0379 0.110 Uiso 1 1 calc R U . . .
H31C H -0.0928 0.3701 0.9766 0.110 Uiso 1 1 calc R U . . .
C32 C -0.0077(10) 0.3124(6) 0.7844(7) 0.058(3) Uani 1 1 d . . . . .
H32A H -0.0841 0.3171 0.7453 0.087 Uiso 1 1 calc R U . . .
H32B H 0.0327 0.2907 0.7505 0.087 Uiso 1 1 calc R U . . .
H32C H 0.0223 0.3598 0.8060 0.087 Uiso 1 1 calc R U . . .


_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 N2 2.114(7) . ?
Ir1 N1 2.163(7) . ?
Ir1 C26 2.175(10) . ?
Ir1 C23 2.177(9) . ?
Ir1 C27 2.179(10) . ?
Ir1 C25 2.190(10) . ?
Ir1 C24 2.216(9) . ?
Ir1 Cl1 2.404(2) . ?
N1 C2 1.357(11) . ?
N1 C6 1.374(11) . ?
N2 C1 1.275(12) . ?
N2 C11 1.487(11) . ?
O1 S1 1.450(8) . ?
O2 S1 1.428(8) . ?
O3 S1 1.452(8) . ?
S1 C14 1.798(8) . ?
C1 C2 1.434(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(13) . ?
C3 C4 1.323(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(14) . ?
C5 C10 1.433(14) . ?
C6 C7 1.406(14) . ?
C7 C8 1.374(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.407(12) . ?
C11 C12 1.410(12) . ?
C12 C13 1.397(12) . ?
C12 C17 1.503(13) . ?
C13 C14 1.378(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(12) . ?
C15 C16 1.379(11) . ?
C15 H15 0.9300 . ?
C16 C20 1.528(13) . ?
C17 C18 1.514(17) . ?
C17 C19 1.537(16) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.530(14) . ?
C20 C21 1.605(14) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.424(12) . ?
C23 C27 1.427(13) . ?
C23 C28 1.497(12) . ?
C24 C25 1.449(12) . ?
C24 C29 1.481(12) . ?
C25 C26 1.455(13) . ?
C25 C30 1.513(14) . ?
C26 C27 1.412(14) . ?
C26 C31 1.486(14) . ?
C27 C32 1.540(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
N2 Ir1 N1 76.2(3) . . ?
N2 Ir1 C26 123.8(3) . . ?
N1 Ir1 C26 160.0(3) . . ?
N2 Ir1 C23 105.6(3) . . ?
N1 Ir1 C23 114.5(3) . . ?
C26 Ir1 C23 64.9(4) . . ?
N2 Ir1 C27 99.2(3) . . ?
N1 Ir1 C27 150.9(3) . . ?
C26 Ir1 C27 37.8(4) . . ?
C23 Ir1 C27 38.3(4) . . ?
N2 Ir1 C25 161.9(4) . . ?
N1 Ir1 C25 121.4(3) . . ?
C26 Ir1 C25 38.9(4) . . ?
C23 Ir1 C25 64.6(4) . . ?
C27 Ir1 C25 63.5(4) . . ?
N2 Ir1 C24 140.1(3) . . ?
N1 Ir1 C24 102.3(3) . . ?
C26 Ir1 C24 64.3(4) . . ?
C23 Ir1 C24 37.8(3) . . ?
C27 Ir1 C24 62.7(3) . . ?
C25 Ir1 C24 38.4(3) . . ?
N2 Ir1 Cl1 92.7(2) . . ?
N1 Ir1 Cl1 82.20(19) . . ?
C26 Ir1 Cl1 94.1(3) . . ?
C23 Ir1 Cl1 157.5(2) . . ?
C27 Ir1 Cl1 126.9(3) . . ?
C25 Ir1 Cl1 94.1(3) . . ?
C24 Ir1 Cl1 127.0(2) . . ?
C2 N1 C6 117.6(8) . . ?
C2 N1 Ir1 113.4(6) . . ?
C6 N1 Ir1 128.8(6) . . ?
C1 N2 C11 114.6(7) . . ?
C1 N2 Ir1 115.9(6) . . ?
C11 N2 Ir1 129.1(6) . . ?
O2 S1 O1 113.2(5) . . ?
O2 S1 O3 113.1(5) . . ?
O1 S1 O3 113.6(5) . . ?
O2 S1 C14 106.0(4) . . ?
O1 S1 C14 105.1(4) . . ?
O3 S1 C14 104.8(4) . . ?
N2 C1 C2 119.4(9) . . ?
N2 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
N1 C2 C3 122.3(9) . . ?
N1 C2 C1 115.0(8) . . ?
C3 C2 C1 122.7(9) . . ?
C4 C3 C2 119.0(10) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.1(10) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.4(9) . . ?
C4 C5 C10 121.7(11) . . ?
C6 C5 C10 118.7(11) . . ?
N1 C6 C7 120.3(9) . . ?
N1 C6 C5 120.0(9) . . ?
C7 C6 C5 119.6(9) . . ?
C8 C7 C6 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 122.0(12) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.5(11) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C5 119.9(11) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
C16 C11 C12 123.0(8) . . ?
C16 C11 N2 117.3(7) . . ?
C12 C11 N2 119.7(7) . . ?
C13 C12 C11 116.1(8) . . ?
C13 C12 C17 122.2(8) . . ?
C11 C12 C17 121.6(8) . . ?
C14 C13 C12 122.1(8) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 S1 119.8(7) . . ?
C15 C14 S1 120.2(7) . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 117.2(8) . . ?
C15 C16 C20 118.3(8) . . ?
C11 C16 C20 124.4(7) . . ?
C12 C17 C18 108.7(10) . . ?
C12 C17 C19 113.3(9) . . ?
C18 C17 C19 111.0(10) . . ?
C12 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C16 113.8(8) . . ?
C22 C20 C21 109.0(8) . . ?
C16 C20 C21 110.9(8) . . ?
C22 C20 H20 107.6 . . ?
C16 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 106.6(8) . . ?
C24 C23 C28 123.4(8) . . ?
C27 C23 C28 128.5(8) . . ?
C24 C23 Ir1 72.5(5) . . ?
C27 C23 Ir1 70.9(5) . . ?
C28 C23 Ir1 132.3(7) . . ?
C23 C24 C25 108.6(8) . . ?
C23 C24 C29 124.9(8) . . ?
C25 C24 C29 126.3(8) . . ?
C23 C24 Ir1 69.6(5) . . ?
C25 C24 Ir1 69.9(5) . . ?
C29 C24 Ir1 130.1(7) . . ?
C24 C25 C26 107.2(9) . . ?
C24 C25 C30 126.5(8) . . ?
C26 C25 C30 126.1(8) . . ?
C24 C25 Ir1 71.8(5) . . ?
C26 C25 Ir1 70.0(6) . . ?
C30 C25 Ir1 127.6(8) . . ?
C27 C26 C25 106.5(8) . . ?
C27 C26 C31 128.2(10) . . ?
C25 C26 C31 124.9(10) . . ?
C27 C26 Ir1 71.2(5) . . ?
C25 C26 Ir1 71.1(6) . . ?
C31 C26 Ir1 128.4(8) . . ?
C26 C27 C23 110.8(8) . . ?
C26 C27 C32 125.2(9) . . ?
C23 C27 C32 123.8(9) . . ?
C26 C27 Ir1 70.9(6) . . ?
C23 C27 Ir1 70.8(5) . . ?
C32 C27 Ir1 129.9(7) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 C1 C2 -170.1(8) . . . . ?
Ir1 N2 C1 C2 3.2(11) . . . . ?
C6 N1 C2 C3 5.7(13) . . . . ?
Ir1 N1 C2 C3 -178.2(7) . . . . ?
C6 N1 C2 C1 -174.8(7) . . . . ?
Ir1 N1 C2 C1 1.3(10) . . . . ?
N2 C1 C2 N1 -3.0(13) . . . . ?
N2 C1 C2 C3 176.5(9) . . . . ?
N1 C2 C3 C4 1.1(15) . . . . ?
C1 C2 C3 C4 -178.3(9) . . . . ?
C2 C3 C4 C5 -5.4(15) . . . . ?
C3 C4 C5 C6 2.8(15) . . . . ?
C3 C4 C5 C10 -172.5(10) . . . . ?
C2 N1 C6 C7 167.8(9) . . . . ?
Ir1 N1 C6 C7 -7.7(12) . . . . ?
C2 N1 C6 C5 -8.2(12) . . . . ?
Ir1 N1 C6 C5 176.4(6) . . . . ?
C4 C5 C6 N1 4.3(14) . . . . ?
C10 C5 C6 N1 179.7(9) . . . . ?
C4 C5 C6 C7 -171.7(9) . . . . ?
C10 C5 C6 C7 3.7(14) . . . . ?
N1 C6 C7 C8 -177.5(9) . . . . ?
C5 C6 C7 C8 -1.5(15) . . . . ?
C6 C7 C8 C9 -2.0(18) . . . . ?
C7 C8 C9 C10 3.1(19) . . . . ?
C8 C9 C10 C5 -0.8(18) . . . . ?
C4 C5 C10 C9 172.7(11) . . . . ?
C6 C5 C10 C9 -2.6(15) . . . . ?
C1 N2 C11 C16 63.7(11) . . . . ?
Ir1 N2 C11 C16 -108.6(8) . . . . ?
C1 N2 C11 C12 -115.6(10) . . . . ?
Ir1 N2 C11 C12 72.2(10) . . . . ?
C16 C11 C12 C13 -1.7(14) . . . . ?
N2 C11 C12 C13 177.5(8) . . . . ?
C16 C11 C12 C17 -179.3(10) . . . . ?
N2 C11 C12 C17 -0.1(14) . . . . ?
C11 C12 C13 C14 -0.4(14) . . . . ?
C17 C12 C13 C14 177.2(10) . . . . ?
C12 C13 C14 C15 1.8(14) . . . . ?
C12 C13 C14 S1 -172.6(8) . . . . ?
O2 S1 C14 C13 -29.3(10) . . . . ?
O1 S1 C14 C13 -149.5(8) . . . . ?
O3 S1 C14 C13 90.6(8) . . . . ?
O2 S1 C14 C15 156.3(8) . . . . ?
O1 S1 C14 C15 36.1(9) . . . . ?
O3 S1 C14 C15 -83.8(8) . . . . ?
C13 C14 C15 C16 -1.3(14) . . . . ?
S1 C14 C15 C16 173.1(7) . . . . ?
C14 C15 C16 C11 -0.7(14) . . . . ?
C14 C15 C16 C20 177.0(9) . . . . ?
C12 C11 C16 C15 2.2(14) . . . . ?
N2 C11 C16 C15 -177.0(8) . . . . ?
C12 C11 C16 C20 -175.4(9) . . . . ?
N2 C11 C16 C20 5.4(13) . . . . ?
C13 C12 C17 C18 -91.2(12) . . . . ?
C11 C12 C17 C18 86.3(11) . . . . ?
C13 C12 C17 C19 32.7(15) . . . . ?
C11 C12 C17 C19 -149.8(10) . . . . ?
C15 C16 C20 C22 -43.3(12) . . . . ?
C11 C16 C20 C22 134.2(10) . . . . ?
C15 C16 C20 C21 80.1(11) . . . . ?
C11 C16 C20 C21 -102.4(10) . . . . ?
C27 C23 C24 C25 -4.0(10) . . . . ?
C28 C23 C24 C25 -171.3(9) . . . . ?
Ir1 C23 C24 C25 59.1(7) . . . . ?
C27 C23 C24 C29 171.5(9) . . . . ?
C28 C23 C24 C29 4.3(15) . . . . ?
Ir1 C23 C24 C29 -125.3(10) . . . . ?
C27 C23 C24 Ir1 -63.2(6) . . . . ?
C28 C23 C24 Ir1 129.6(9) . . . . ?
C23 C24 C25 C26 2.3(12) . . . . ?
C29 C24 C25 C26 -173.1(9) . . . . ?
Ir1 C24 C25 C26 61.3(7) . . . . ?
C23 C24 C25 C30 177.3(10) . . . . ?
C29 C24 C25 C30 1.9(18) . . . . ?
Ir1 C24 C25 C30 -123.7(12) . . . . ?
C23 C24 C25 Ir1 -59.0(7) . . . . ?
C29 C24 C25 Ir1 125.5(10) . . . . ?
C24 C25 C26 C27 0.3(12) . . . . ?
C30 C25 C26 C27 -174.7(11) . . . . ?
Ir1 C25 C26 C27 62.8(7) . . . . ?
C24 C25 C26 C31 173.4(11) . . . . ?
C30 C25 C26 C31 -1.6(18) . . . . ?
Ir1 C25 C26 C31 -124.1(11) . . . . ?
C24 C25 C26 Ir1 -62.5(7) . . . . ?
C30 C25 C26 Ir1 122.5(12) . . . . ?
C25 C26 C27 C23 -2.9(11) . . . . ?
C31 C26 C27 C23 -175.7(11) . . . . ?
Ir1 C26 C27 C23 59.8(7) . . . . ?
C25 C26 C27 C32 171.3(10) . . . . ?
C31 C26 C27 C32 -1.4(18) . . . . ?
Ir1 C26 C27 C32 -125.9(10) . . . . ?
C25 C26 C27 Ir1 -62.7(7) . . . . ?
C31 C26 C27 Ir1 124.5(12) . . . . ?
C24 C23 C27 C26 4.4(10) . . . . ?
C28 C23 C27 C26 170.7(10) . . . . ?
Ir1 C23 C27 C26 -59.9(7) . . . . ?
C24 C23 C27 C32 -170.0(9) . . . . ?
C28 C23 C27 C32 -3.6(15) . . . . ?
Ir1 C23 C27 C32 125.7(10) . . . . ?
C24 C23 C27 Ir1 64.2(6) . . . . ?
C28 C23 C27 Ir1 -129.4(9) . . . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -2.684
_refine_diff_density_rms         0.185



