# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1873937'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Ir N3 O2 S2'
_chemical_formula_sum            'C42 H28 Ir N3 O2 S2'
_chemical_formula_weight         862.99

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.600(5)
_cell_length_b                   15.183(3)
_cell_length_c                   17.504(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_volume                     6802(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    167166
_cell_measurement_theta_min      1.549
_cell_measurement_theta_max      28.014

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.092
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43010
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         28.014
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.889
_reflns_number_total             22296
_reflns_number_gt                12151
_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.
 
 _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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX

_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)+(0.0799P)²+42.8324P] where P=(Fo²+2Fc²)/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         22296
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 1.0013(3) 1.0012(5) 0.2393(5) 0.0372(17) Uani 1 1 d . . . . .
C2 C 0.9886(3) 0.9061(5) 0.2533(4) 0.0362(16) Uani 1 1 d . . . . .
C3 C 1.0260(3) 0.8414(5) 0.2576(5) 0.0399(17) Uani 1 1 d . . . . .
H3 H 1.0617 0.8565 0.2524 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0124(3) 0.7551(5) 0.2692(5) 0.0405(18) Uani 1 1 d . . . . .
H4 H 1.0381 0.7100 0.2710 0.049 Uiso 1 1 calc R U . . .
C5 C 0.9605(3) 0.7359(5) 0.2782(5) 0.0414(18) Uani 1 1 d . . . . .
H5 H 0.9498 0.6767 0.2856 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9246(3) 0.8016(5) 0.2765(5) 0.0406(18) Uani 1 1 d . . . . .
H6 H 0.8891 0.7868 0.2850 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8536(3) 0.9265(5) 0.4043(5) 0.0409(18) Uani 1 1 d . . . . .
C8 C 0.8542(3) 0.8996(6) 0.4809(5) 0.0448(19) Uani 1 1 d . . . . .
H8 H 0.8313 0.8538 0.4961 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8875(3) 0.9384(6) 0.5350(5) 0.0421(18) Uani 1 1 d . . . . .
C10 C 0.8899(4) 0.9084(6) 0.6168(5) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.9156 0.9440 0.6455 0.076 Uiso 1 1 calc R U . . .
H10B H 0.8555 0.9155 0.6394 0.076 Uiso 1 1 calc R U . . .
H10C H 0.9002 0.8463 0.6190 0.076 Uiso 1 1 calc R U . . .
C11 C 0.9186(4) 1.0091(6) 0.5083(6) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.9184(3) 1.0330(5) 0.4309(5) 0.0372(16) Uani 1 1 d . . . . .
C13 C 0.9474(3) 1.1060(5) 0.4065(5) 0.0399(17) Uani 1 1 d . . . . .
H13 H 0.9472 1.1222 0.3540 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9762(3) 1.1541(5) 0.4599(5) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.9952 1.2041 0.4434 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9782(4) 1.1317(6) 0.5361(5) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.9989 1.1653 0.5711 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9502(4) 1.0604(6) 0.5614(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.9516 1.0449 0.6140 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8215(3) 0.9320(5) 0.2746(5) 0.0379(17) Uani 1 1 d . . . . .
C18 C 0.8174(3) 0.8977(5) 0.3471(5) 0.0416(18) Uani 1 1 d . . . . .
C19 C 0.7427(4) 0.8467(6) 0.2691(6) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.7774(3) 0.9019(5) 0.2278(5) 0.0394(17) Uani 1 1 d . . . . .
C21 C 0.7654(4) 0.9199(6) 0.1506(5) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.7881 0.9556 0.1217 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7211(4) 0.8861(7) 0.1170(6) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.7132 0.8988 0.0649 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6864(4) 0.8321(8) 0.1589(6) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.6559 0.8089 0.1344 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6969(4) 0.8135(7) 0.2341(6) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.6735 0.7784 0.2624 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8753(3) 1.1062(5) 0.1245(5) 0.0407(18) Uani 1 1 d . . . . .
C26 C 0.8863(3) 1.1402(6) 0.0518(5) 0.0449(19) Uani 1 1 d . . . . .
H26 H 0.8785 1.2002 0.0408 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9080(4) 1.0890(6) -0.0036(5) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.9226(4) 1.1274(6) -0.0798(5) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.9375 1.0811 -0.1117 0.073 Uiso 1 1 calc R U . . .
H28B H 0.8914 1.1517 -0.1055 0.073 Uiso 1 1 calc R U . . .
H28C H 0.9485 1.1743 -0.0718 0.073 Uiso 1 1 calc R U . . .
C29 C 0.9162(3) 0.9985(5) 0.0150(6) 0.0418(19) Uani 1 1 d . . . . .
C30 C 0.9005(3) 0.9664(5) 0.0844(5) 0.0394(17) Uani 1 1 d . . . . .
C31 C 0.9004(3) 0.8740(5) 0.0973(5) 0.0401(18) Uani 1 1 d . . . . .
H31 H 0.8868 0.8512 0.1433 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9199(4) 0.8176(6) 0.0435(5) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.9191 0.7558 0.0520 0.055 Uiso 1 1 calc R U . . .
C33 C 0.9414(4) 0.8509(6) -0.0245(6) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.9576 0.8122 -0.0595 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9386(3) 0.9391(6) -0.0395(5) 0.0450(19) Uani 1 1 d . . . . .
H34 H 0.9515 0.9615 -0.0861 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8495(3) 1.1147(5) 0.2555(5) 0.0391(17) Uani 1 1 d . . . . .
C36 C 0.8548(3) 1.1563(5) 0.1864(5) 0.0397(17) Uani 1 1 d . . . . .
C37 C 0.8152(3) 1.2593(6) 0.2773(6) 0.050(2) Uani 1 1 d . . . . .
C38 C 0.8261(3) 1.1752(5) 0.3108(5) 0.0428(19) Uani 1 1 d . . . . .
C39 C 0.8124(4) 1.1615(6) 0.3855(6) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.8179 1.1053 0.4081 0.058 Uiso 1 1 calc R U . . .
C40 C 0.7907(4) 1.2277(7) 0.4279(6) 0.054(2) Uani 1 1 d . . . . .
H40 H 0.7826 1.2173 0.4798 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7806(4) 1.3092(7) 0.3959(6) 0.059(3) Uani 1 1 d . . . . .
H41 H 0.7658 1.3543 0.4261 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7920(4) 1.3262(6) 0.3193(6) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.7842 1.3817 0.2967 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4993(4) 0.4862(5) 0.2571(5) 0.0393(17) Uani 1 1 d . . . . .
C44 C 0.5167(3) 0.5792(5) 0.2434(5) 0.0363(16) Uani 1 1 d . . . . .
C45 C 0.4808(3) 0.6486(5) 0.2415(5) 0.0413(18) Uani 1 1 d . . . . .
H45 H 0.4448 0.6383 0.2498 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4992(4) 0.7328(5) 0.2272(5) 0.0437(19) Uani 1 1 d . . . . .
H46 H 0.4757 0.7811 0.2250 0.052 Uiso 1 1 calc R U . . .
C47 C 0.5519(4) 0.7461(5) 0.2161(5) 0.0435(19) Uani 1 1 d . . . . .
H47 H 0.5654 0.8034 0.2072 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5848(3) 0.6725(5) 0.2183(5) 0.0400(17) Uani 1 1 d . . . . .
H48 H 0.6208 0.6808 0.2081 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6567(4) 0.5341(6) 0.0995(5) 0.0443(19) Uani 1 1 d . . . . .
C50 C 0.6610(4) 0.5579(6) 0.0210(6) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.6893 0.5937 0.0055 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6253(4) 0.5301(6) -0.0312(5) 0.049(2) Uani 1 1 d . . . . .
C52 C 0.6280(4) 0.5583(8) -0.1125(5) 0.060(3) Uani 1 1 d . . . . .
H52A H 0.5990 0.5317 -0.1420 0.090 Uiso 1 1 calc R U . . .
H52B H 0.6255 0.6226 -0.1155 0.090 Uiso 1 1 calc R U . . .
H52C H 0.6613 0.5390 -0.1335 0.090 Uiso 1 1 calc R U . . .
C53 C 0.5853(3) 0.4704(5) -0.0075(5) 0.0406(17) Uani 1 1 d . . . . .
C54 C 0.5827(3) 0.4466(5) 0.0721(5) 0.0387(17) Uani 1 1 d . . . . .
C55 C 0.5463(3) 0.3837(5) 0.0937(5) 0.0418(18) Uani 1 1 d . . . . .
H55 H 0.5455 0.3653 0.1456 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5121(3) 0.3483(6) 0.0420(5) 0.0447(19) Uani 1 1 d . . . . .
H56 H 0.4876 0.3054 0.0579 0.054 Uiso 1 1 calc R U . . .
C57 C 0.5124(4) 0.3752(6) -0.0367(6) 0.052(2) Uani 1 1 d . . . . .
H57 H 0.4877 0.3518 -0.0725 0.062 Uiso 1 1 calc R U . . .
C58 C 0.5482(3) 0.4339(6) -0.0587(5) 0.0449(19) Uani 1 1 d . . . . .
H58 H 0.5485 0.4513 -0.1108 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6846(3) 0.5297(6) 0.2367(6) 0.050(2) Uani 1 1 d . . . . .
C60 C 0.6934(3) 0.5564(6) 0.1596(5) 0.0448(19) Uani 1 1 d . . . . .
C61 C 0.7678(4) 0.5955(7) 0.2456(5) 0.051(2) Uani 1 1 d . . . . .
C62 C 0.7266(3) 0.5503(6) 0.2835(5) 0.0424(18) Uani 1 1 d . . . . .
C63 C 0.7335(4) 0.5345(6) 0.3627(6) 0.048(2) Uani 1 1 d . . . . .
H63 H 0.7068 0.5057 0.3902 0.058 Uiso 1 1 calc R U . . .
C64 C 0.7790(4) 0.5612(7) 0.4004(6) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.7836 0.5497 0.4534 0.065 Uiso 1 1 calc R U . . .
C65 C 0.8183(4) 0.6047(8) 0.3610(7) 0.069(3) Uani 1 1 d . . . . .
H65 H 0.8489 0.6233 0.3881 0.083 Uiso 1 1 calc R U . . .
C66 C 0.8133(4) 0.6212(8) 0.2841(6) 0.064(3) Uani 1 1 d . . . . .
H66 H 0.8406 0.6496 0.2576 0.076 Uiso 1 1 calc R U . . .
C67 C 0.6149(3) 0.3762(5) 0.3844(5) 0.0408(18) Uani 1 1 d . . . . .
C68 C 0.6003(3) 0.3503(6) 0.4581(5) 0.0435(19) Uani 1 1 d . . . . .
H68 H 0.6031 0.2901 0.4726 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5820(3) 0.4104(6) 0.5094(5) 0.0422(18) Uani 1 1 d . . . . .
C70 C 0.5622(4) 0.3817(6) 0.5858(5) 0.051(2) Uani 1 1 d . . . . .
H70A H 0.5508 0.4335 0.6145 0.077 Uiso 1 1 calc R U . . .
H70B H 0.5326 0.3415 0.5781 0.077 Uiso 1 1 calc R U . . .
H70C H 0.5902 0.3515 0.6146 0.077 Uiso 1 1 calc R U . . .
C71 C 0.5822(4) 0.5006(6) 0.4888(6) 0.044(2) Uani 1 1 d . . . . .
C72 C 0.5998(3) 0.5246(5) 0.4147(5) 0.0388(17) Uani 1 1 d . . . . .
C73 C 0.6075(3) 0.6148(5) 0.3977(5) 0.0421(18) Uani 1 1 d . . . . .
H73 H 0.6211 0.6311 0.3498 0.050 Uiso 1 1 calc R U . . .
C74 C 0.5955(4) 0.6785(6) 0.4494(5) 0.046(2) Uani 1 1 d . . . . .
H74 H 0.6020 0.7386 0.4378 0.055 Uiso 1 1 calc R U . . .
C75 C 0.5736(3) 0.6560(6) 0.5201(5) 0.0446(19) Uani 1 1 d . . . . .
H75 H 0.5626 0.7007 0.5542 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5683(4) 0.5686(6) 0.5390(5) 0.0450(19) Uani 1 1 d . . . . .
H76 H 0.5549 0.5537 0.5875 0.054 Uiso 1 1 calc R U . . .
C77 C 0.6422(3) 0.3524(5) 0.2552(5) 0.0373(17) Uani 1 1 d . . . . .
C78 C 0.6342(3) 0.3177(5) 0.3265(5) 0.0431(19) Uani 1 1 d . . . . .
C79 C 0.6721(3) 0.2035(6) 0.2435(5) 0.0457(19) Uani 1 1 d . . . . .
C80 C 0.6644(3) 0.2850(5) 0.2077(5) 0.0406(18) Uani 1 1 d . . . . .
C81 C 0.6787(3) 0.2909(6) 0.1296(5) 0.046(2) Uani 1 1 d . . . . .
H81 H 0.6752 0.3450 0.1027 0.055 Uiso 1 1 calc R U . . .
C82 C 0.6976(4) 0.2175(6) 0.0939(6) 0.054(2) Uani 1 1 d . . . . .
H82 H 0.7058 0.2207 0.0413 0.065 Uiso 1 1 calc R U . . .
C83 C 0.7052(4) 0.1373(7) 0.1332(7) 0.061(3) Uani 1 1 d . . . . .
H83 H 0.7194 0.0881 0.1073 0.073 Uiso 1 1 calc R U . . .
C84 C 0.6922(4) 0.1297(6) 0.2092(6) 0.053(2) Uani 1 1 d . . . . .
H84 H 0.6969 0.0761 0.2365 0.063 Uiso 1 1 calc R U . . .
N1 N 0.9366(3) 0.8876(4) 0.2633(4) 0.0369(14) Uani 1 1 d . . . . .
N2 N 0.8876(3) 0.9871(4) 0.3796(4) 0.0358(14) Uani 1 1 d . . . . .
N3 N 0.8842(3) 1.0205(4) 0.1407(4) 0.0362(14) Uani 1 1 d . . . . .
N4 N 0.5680(2) 0.5901(4) 0.2342(3) 0.0325(13) Uani 1 1 d . . . . .
N5 N 0.6174(3) 0.4822(4) 0.1238(4) 0.0369(14) Uani 1 1 d . . . . .
N6 N 0.6125(3) 0.4608(4) 0.3625(4) 0.0349(13) Uani 1 1 d . . . . .
O1 O 0.9617(2) 1.0552(3) 0.2432(3) 0.0391(12) Uani 1 1 d . . . . .
O2 O 1.0462(2) 1.0217(4) 0.2277(4) 0.0421(13) Uani 1 1 d . . . . .
O3 O 0.5361(2) 0.4279(3) 0.2568(3) 0.0369(12) Uani 1 1 d . . . . .
O4 O 0.4522(2) 0.4700(4) 0.2673(4) 0.0434(13) Uani 1 1 d . . . . .
S1 S 0.76319(9) 0.82926(16) 0.36263(14) 0.0502(5) Uani 1 1 d . . . . .
S2 S 0.83269(9) 1.26550(14) 0.18225(14) 0.0466(5) Uani 1 1 d . . . . .
S3 S 0.75406(10) 0.60826(19) 0.14818(15) 0.0595(7) Uani 1 1 d . . . . .
S4 S 0.65209(9) 0.20813(14) 0.33987(14) 0.0464(5) Uani 1 1 d . . . . .
Ir1 Ir 0.88600(2) 0.99930(2) 0.26035(2) 0.03547(9) Uani 1 1 d . . . . .
Ir2 Ir 0.61421(2) 0.47438(2) 0.24352(2) 0.03573(9) 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
C1 O2 1.214(10) . ?
C1 O1 1.307(10) . ?
C1 C2 1.501(11) . ?
C2 C3 1.371(11) . ?
C2 N1 1.377(10) . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(11) . ?
C5 H5 0.9500 . ?
C6 N1 1.363(10) . ?
C6 H6 0.9500 . ?
C7 N2 1.346(10) . ?
C7 C8 1.402(12) . ?
C7 C18 1.415(12) . ?
C8 C9 1.390(12) . ?
C8 H8 0.9500 . ?
C9 C11 1.423(12) . ?
C9 C10 1.503(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(13) . ?
C11 C16 1.445(12) . ?
C12 N2 1.371(10) . ?
C12 C13 1.407(11) . ?
C13 C14 1.385(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.377(11) . ?
C17 C20 1.453(11) . ?
C17 Ir1 1.963(7) . ?
C18 S1 1.761(9) . ?
C19 C24 1.403(13) . ?
C19 C20 1.430(12) . ?
C19 S1 1.728(10) . ?
C20 C21 1.406(12) . ?
C21 C22 1.365(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.424(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N3 1.350(10) . ?
C25 C26 1.409(12) . ?
C25 C36 1.433(11) . ?
C26 C27 1.370(13) . ?
C26 H26 0.9500 . ?
C27 C29 1.427(12) . ?
C27 C28 1.512(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.376(13) . ?
C29 C34 1.442(12) . ?
C30 N3 1.357(11) . ?
C30 C31 1.420(11) . ?
C31 C32 1.378(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.373(12) . ?
C35 C38 1.472(11) . ?
C35 Ir1 1.986(7) . ?
C36 S2 1.753(8) . ?
C37 C42 1.394(12) . ?
C37 C38 1.431(12) . ?
C37 S2 1.736(11) . ?
C38 C39 1.378(13) . ?
C39 C40 1.373(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O4 1.247(10) . ?
C43 O3 1.292(10) . ?
C43 C44 1.502(11) . ?
C44 N4 1.335(10) . ?
C44 C45 1.398(11) . ?
C45 C46 1.387(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(12) . ?
C47 H47 0.9500 . ?
C48 N4 1.355(10) . ?
C48 H48 0.9500 . ?
C49 N5 1.354(11) . ?
C49 C50 1.428(13) . ?
C49 C60 1.434(12) . ?
C50 C51 1.344(13) . ?
C50 H50 0.9500 . ?
C51 C53 1.437(12) . ?
C51 C52 1.490(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.403(12) . ?
C53 C54 1.443(12) . ?
C54 N5 1.364(10) . ?
C54 C55 1.394(11) . ?
C55 C56 1.356(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.436(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.342(12) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C62 1.373(11) . ?
C59 C60 1.432(14) . ?
C59 Ir2 1.995(7) . ?
C60 S3 1.758(8) . ?
C61 C66 1.387(13) . ?
C61 C62 1.435(13) . ?
C61 S3 1.743(10) . ?
C62 C63 1.413(13) . ?
C63 C64 1.386(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(16) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 N6 1.341(10) . ?
C67 C68 1.410(12) . ?
C67 C78 1.443(12) . ?
C68 C69 1.370(12) . ?
C68 H68 0.9500 . ?
C69 C71 1.415(12) . ?
C69 C70 1.508(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.408(12) . ?
C71 C72 1.430(13) . ?
C72 N6 1.376(10) . ?
C72 C73 1.415(12) . ?
C73 C74 1.365(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.412(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.375(12) . ?
C77 C80 1.443(11) . ?
C77 Ir2 1.994(7) . ?
C78 S4 1.739(8) . ?
C79 C84 1.376(12) . ?
C79 C80 1.399(12) . ?
C79 S4 1.776(10) . ?
C80 C81 1.425(12) . ?
C81 C82 1.373(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.409(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(14) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 Ir1 2.134(7) . ?
N2 Ir1 2.095(7) . ?
N3 Ir1 2.118(7) . ?
N4 Ir2 2.123(6) . ?
N5 Ir2 2.103(7) . ?
N6 Ir2 2.095(6) . ?
O1 Ir1 2.143(5) . ?
O3 Ir2 2.138(5) . ?

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
O2 C1 O1 125.9(7) . . ?
O2 C1 C2 118.9(7) . . ?
O1 C1 C2 115.1(7) . . ?
C3 C2 N1 121.5(7) . . ?
C3 C2 C1 123.1(7) . . ?
N1 C2 C1 115.4(7) . . ?
C2 C3 C4 120.9(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.0(8) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 N1 123.5(8) . . ?
C5 C6 H6 118.2 . . ?
N1 C6 H6 118.2 . . ?
N2 C7 C8 121.0(8) . . ?
N2 C7 C18 113.7(8) . . ?
C8 C7 C18 125.3(8) . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C11 115.8(8) . . ?
C8 C9 C10 122.1(8) . . ?
C11 C9 C10 122.0(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 121.5(8) . . ?
C12 C11 C16 118.1(8) . . ?
C9 C11 C16 120.3(9) . . ?
N2 C12 C11 119.4(7) . . ?
N2 C12 C13 120.0(8) . . ?
C11 C12 C13 120.5(8) . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 122.1(8) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 119.9(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.3(9) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C20 109.1(7) . . ?
C18 C17 Ir1 113.3(6) . . ?
C20 C17 Ir1 137.4(6) . . ?
C17 C18 C7 118.2(8) . . ?
C17 C18 S1 116.2(6) . . ?
C7 C18 S1 125.3(7) . . ?
C24 C19 C20 120.9(9) . . ?
C24 C19 S1 126.1(8) . . ?
C20 C19 S1 113.0(7) . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 C17 129.1(8) . . ?
C19 C20 C17 112.5(8) . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.1(9) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.3(9) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
N3 C25 C26 120.4(8) . . ?
N3 C25 C36 114.6(8) . . ?
C26 C25 C36 125.0(7) . . ?
C27 C26 C25 121.6(8) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C29 116.5(9) . . ?
C26 C27 C28 121.2(8) . . ?
C29 C27 C28 122.3(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 119.9(8) . . ?
C30 C29 C34 119.5(8) . . ?
C27 C29 C34 120.6(9) . . ?
N3 C30 C29 121.9(7) . . ?
N3 C30 C31 118.7(8) . . ?
C29 C30 C31 119.5(8) . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.5(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C29 120.3(9) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C38 110.0(7) . . ?
C36 C35 Ir1 112.8(6) . . ?
C38 C35 Ir1 136.1(7) . . ?
C35 C36 C25 117.8(7) . . ?
C35 C36 S2 115.7(6) . . ?
C25 C36 S2 126.4(7) . . ?
C42 C37 C38 121.1(10) . . ?
C42 C37 S2 126.1(8) . . ?
C38 C37 S2 112.8(7) . . ?
C39 C38 C37 118.1(8) . . ?
C39 C38 C35 130.3(8) . . ?
C37 C38 C35 111.5(8) . . ?
C40 C39 C38 121.1(9) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.8(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 120.7(9) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 118.1(9) . . ?
C37 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
O4 C43 O3 125.0(7) . . ?
O4 C43 C44 120.0(7) . . ?
O3 C43 C44 115.0(8) . . ?
N4 C44 C45 123.4(7) . . ?
N4 C44 C43 115.6(7) . . ?
C45 C44 C43 120.9(8) . . ?
C46 C45 C44 118.2(8) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C47 C46 C45 119.8(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 117.9(8) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
N4 C48 C47 123.3(8) . . ?
N4 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
N5 C49 C50 121.6(8) . . ?
N5 C49 C60 112.7(8) . . ?
C50 C49 C60 125.6(8) . . ?
C51 C50 C49 120.5(9) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C53 118.7(9) . . ?
C50 C51 C52 120.8(9) . . ?
C53 C51 C52 120.4(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C51 122.8(8) . . ?
C58 C53 C54 118.2(8) . . ?
C51 C53 C54 119.0(8) . . ?
N5 C54 C55 121.4(8) . . ?
N5 C54 C53 119.9(7) . . ?
C55 C54 C53 118.7(8) . . ?
C56 C55 C54 121.0(8) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 120.6(8) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.0(8) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C53 122.3(8) . . ?
C57 C58 H58 118.8 . . ?
C53 C58 H58 118.8 . . ?
C62 C59 C60 111.1(8) . . ?
C62 C59 Ir2 139.2(8) . . ?
C60 C59 Ir2 109.7(6) . . ?
C59 C60 C49 120.7(7) . . ?
C59 C60 S3 113.1(6) . . ?
C49 C60 S3 126.0(7) . . ?
C66 C61 C62 121.8(9) . . ?
C66 C61 S3 126.3(8) . . ?
C62 C61 S3 111.9(7) . . ?
C59 C62 C63 128.6(9) . . ?
C59 C62 C61 114.0(8) . . ?
C63 C62 C61 117.4(8) . . ?
C64 C63 C62 120.0(9) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.7(10) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 121.2(9) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 118.8(10) . . ?
C65 C66 H66 120.6 . . ?
C61 C66 H66 120.6 . . ?
N6 C67 C68 121.2(8) . . ?
N6 C67 C78 113.8(8) . . ?
C68 C67 C78 125.0(8) . . ?
C69 C68 C67 121.0(8) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C71 118.4(8) . . ?
C68 C69 C70 121.0(8) . . ?
C71 C69 C70 120.6(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C69 123.3(9) . . ?
C76 C71 C72 117.9(8) . . ?
C69 C71 C72 118.7(8) . . ?
N6 C72 C73 120.4(8) . . ?
N6 C72 C71 120.4(7) . . ?
C73 C72 C71 119.1(8) . . ?
C74 C73 C72 120.8(9) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 120.6(8) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.2(8) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C71 122.0(9) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
C78 C77 C80 108.7(7) . . ?
C78 C77 Ir2 112.9(6) . . ?
C80 C77 Ir2 138.1(6) . . ?
C77 C78 C67 117.5(7) . . ?
C77 C78 S4 116.4(6) . . ?
C67 C78 S4 126.0(7) . . ?
C84 C79 C80 125.2(9) . . ?
C84 C79 S4 124.4(8) . . ?
C80 C79 S4 110.5(6) . . ?
C79 C80 C81 116.6(8) . . ?
C79 C80 C77 115.0(8) . . ?
C81 C80 C77 128.4(8) . . ?
C82 C81 C80 119.1(9) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C81 C82 C83 121.7(10) . . ?
C81 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C84 C83 C82 120.5(9) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C79 C84 C83 116.8(9) . . ?
C79 C84 H84 121.6 . . ?
C83 C84 H84 121.6 . . ?
C6 N1 C2 116.1(7) . . ?
C6 N1 Ir1 128.8(6) . . ?
C2 N1 Ir1 115.1(5) . . ?
C7 N2 C12 120.2(7) . . ?
C7 N2 Ir1 112.5(6) . . ?
C12 N2 Ir1 127.3(6) . . ?
C25 N3 C30 119.0(7) . . ?
C25 N3 Ir1 110.7(6) . . ?
C30 N3 Ir1 128.9(5) . . ?
C44 N4 C48 117.3(7) . . ?
C44 N4 Ir2 115.8(5) . . ?
C48 N4 Ir2 126.9(5) . . ?
C49 N5 C54 119.9(7) . . ?
C49 N5 Ir2 113.1(5) . . ?
C54 N5 Ir2 126.7(6) . . ?
C67 N6 C72 119.7(7) . . ?
C67 N6 Ir2 112.1(5) . . ?
C72 N6 Ir2 127.0(5) . . ?
C1 O1 Ir1 117.6(5) . . ?
C43 O3 Ir2 117.3(5) . . ?
C19 S1 C18 89.2(4) . . ?
C37 S2 C36 90.0(4) . . ?
C61 S3 C60 89.9(4) . . ?
C78 S4 C79 89.5(4) . . ?
C17 Ir1 C35 93.9(3) . . ?
C17 Ir1 N2 79.9(3) . . ?
C35 Ir1 N2 96.8(3) . . ?
C17 Ir1 N3 101.9(3) . . ?
C35 Ir1 N3 79.9(3) . . ?
N2 Ir1 N3 176.3(2) . . ?
C17 Ir1 N1 95.4(3) . . ?
C35 Ir1 N1 170.6(3) . . ?
N2 Ir1 N1 84.7(3) . . ?
N3 Ir1 N1 98.2(3) . . ?
C17 Ir1 O1 172.0(3) . . ?
C35 Ir1 O1 94.0(3) . . ?
N2 Ir1 O1 100.3(2) . . ?
N3 Ir1 O1 78.4(2) . . ?
N1 Ir1 O1 76.6(2) . . ?
C77 Ir2 C59 94.3(4) . . ?
C77 Ir2 N6 79.8(3) . . ?
C59 Ir2 N6 98.1(4) . . ?
C77 Ir2 N5 97.6(3) . . ?
C59 Ir2 N5 81.9(4) . . ?
N6 Ir2 N5 177.4(3) . . ?
C77 Ir2 N4 167.1(3) . . ?
C59 Ir2 N4 98.6(3) . . ?
N6 Ir2 N4 97.6(2) . . ?
N5 Ir2 N4 84.9(3) . . ?
C77 Ir2 O3 91.0(3) . . ?
C59 Ir2 O3 173.8(3) . . ?
N6 Ir2 O3 79.5(2) . . ?
N5 Ir2 O3 100.7(2) . . ?
N4 Ir2 O3 76.1(2) . . ?

_refine_diff_density_max         2.219
_refine_diff_density_min         -4.023
_refine_diff_density_rms         0.191

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1873938'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H33 Cl2 Ir N3 O2 S2'
_chemical_formula_sum            'C44 H33 Cl2 Ir N3 O2 S2'
_chemical_formula_weight         962.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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'
Cl Cl 0.1200 0.1220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -0.7130 6.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0990 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.425(4)
_cell_length_b                   17.305(3)
_cell_length_c                   22.923(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.86(3)
_cell_angle_gamma                90
_cell_volume                     7247(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    67143
_cell_measurement_theta_min      1.316
_cell_measurement_theta_max      29.476

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             3816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.791
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26838
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.316
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             14396
_reflns_number_gt                12468
_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.
 
 _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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX

_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)+(0.0704P)²+15.2323P] where P=(Fo²+2Fc²)/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         14396
_refine_ls_number_parameters     573
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_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
C1D C 0.2500(5) 0.3295(5) 0.4753(6) 0.0505(7) Uani 0.339(3) 1 d D U P A -1
H1D1 H 0.2553 0.3648 0.5105 0.061 Uiso 0.339(3) 1 calc R U P A -1
H1D2 H 0.2898 0.3407 0.4586 0.061 Uiso 0.339(3) 1 calc R U P A -1
Cl1 Cl 0.1636(2) 0.3438(3) 0.4166(2) 0.0428(7) Uani 0.339(3) 1 d D U P A -1
Cl2 Cl 0.2557(5) 0.2313(3) 0.5008(5) 0.0544(8) Uani 0.339(3) 1 d D U P A -1
C2D C 0.3350(8) 0.3594(13) 0.5836(13) 0.0496(10) Uani 0.223(3) 1 d D U P B -2
H2D1 H 0.3455 0.3515 0.6286 0.060 Uiso 0.223(3) 1 calc R U P B -2
H2D2 H 0.3666 0.4017 0.5782 0.060 Uiso 0.223(3) 1 calc R U P B -2
Cl3 Cl 0.2414(7) 0.3838(7) 0.5468(6) 0.0458(8) Uani 0.223(3) 1 d D U P B -2
Cl4 Cl 0.3535(4) 0.2725(5) 0.5492(4) 0.0652(9) Uani 0.223(3) 1 d D U P B -2
C3D C 0.2343(7) 0.3342(5) 0.4880(3) 0.0497(7) Uani 0.430(4) 1 d D U P C -3
H3D1 H 0.2550 0.3656 0.4618 0.060 Uiso 0.430(4) 1 calc R U P C -3
H3D2 H 0.1830 0.3211 0.4633 0.060 Uiso 0.430(4) 1 calc R U P C -3
Cl5 Cl 0.2371(3) 0.3870(3) 0.5552(3) 0.0387(7) Uani 0.430(4) 1 d D U P C -3
Cl6 Cl 0.2867(3) 0.2477(3) 0.5122(2) 0.0607(7) Uani 0.430(4) 1 d D U P C -3
C1H C -0.2375(4) 0.2402(6) 0.03590(11) 0.072(3) Uani 0.641(11) 1 d D U P D 2
H1H1 H -0.2154 0.2922 0.0459 0.087 Uiso 0.641(11) 1 calc R U P D 2
H1H2 H -0.1952 0.2044 0.0467 0.087 Uiso 0.641(11) 1 calc R U P D 2
C2H C -0.2666(5) 0.2265(6) 0.0905(4) 0.062(2) Uani 0.641(11) 1 d D U P D 2
H2H1 H -0.3182 0.2438 0.0754 0.074 Uiso 0.641(11) 1 calc R U P D 2
H2H2 H -0.2678 0.1697 0.0955 0.074 Uiso 0.641(11) 1 calc R U P D 2
C3H C -0.2327(6) 0.2597(7) 0.1567(4) 0.060(3) Uani 0.641(11) 1 d D U P D 2
H3H1 H -0.2613 0.2425 0.1822 0.091 Uiso 0.641(11) 1 calc R U P D 2
H3H2 H -0.1821 0.2414 0.1751 0.091 Uiso 0.641(11) 1 calc R U P D 2
H3H3 H -0.2330 0.3163 0.1548 0.091 Uiso 0.641(11) 1 calc R U P D 2
C4H C -0.2185(6) 0.2185(13) 0.0312(4) 0.069(3) Uani 0.358(11) 1 d D U P E 3
H4H1 H -0.1772 0.2524 0.0321 0.082 Uiso 0.358(11) 1 calc R U P E 3
H4H2 H -0.2012 0.1662 0.0469 0.082 Uiso 0.358(11) 1 calc R U P E 3
C5H C -0.2709(6) 0.2544(9) 0.0608(6) 0.046(3) Uani 0.358(11) 1 d D U P E 3
H5H1 H -0.3209 0.2328 0.0435 0.056 Uiso 0.358(11) 1 calc R U P E 3
H5H2 H -0.2728 0.3115 0.0571 0.056 Uiso 0.358(11) 1 calc R U P E 3
C6H C -0.2310(7) 0.2276(10) 0.1278(6) 0.034(3) Uani 0.358(11) 1 d D U P E 3
H6H1 H -0.2576 0.2459 0.1546 0.051 Uiso 0.358(11) 1 calc R U P E 3
H6H2 H -0.2287 0.1710 0.1290 0.051 Uiso 0.358(11) 1 calc R U P E 3
H6H3 H -0.1812 0.2487 0.1424 0.051 Uiso 0.358(11) 1 calc R U P E 3
C1 C 0.17863(14) 0.0321(2) 0.17672(13) 0.0112(5) Uani 1 1 d . . . . .
C2 C 0.13816(15) -0.0297(2) 0.19861(13) 0.0116(5) Uani 1 1 d . . . . .
C3 C 0.15136(19) -0.1077(2) 0.19277(17) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.1897 -0.1236 0.1786 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1074(2) -0.1623(2) 0.20806(18) 0.0213(7) Uani 1 1 d . . . . .
H4 H 0.1155 -0.2160 0.2049 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0515(2) -0.1361(2) 0.22799(18) 0.0211(7) Uani 1 1 d . . . . .
H5 H 0.0194 -0.1719 0.2370 0.025 Uiso 1 1 calc R U . . .
C6 C 0.04309(18) -0.0581(2) 0.23467(15) 0.0162(6) Uani 1 1 d . . . . .
H6 H 0.0055 -0.0411 0.2495 0.019 Uiso 1 1 calc R U . . .
C7 C -0.07551(16) 0.0806(2) 0.15815(15) 0.0147(6) Uani 1 1 d . . . . .
C8 C -0.13858(18) 0.0494(3) 0.11245(18) 0.0239(8) Uani 1 1 d . . . . .
H8 H -0.1795 0.0336 0.1232 0.029 Uiso 1 1 calc R U . . .
C9 C -0.13957(19) 0.0423(3) 0.05286(18) 0.0266(8) Uani 1 1 d . . . . .
H9 H -0.1802 0.0187 0.0225 0.032 Uiso 1 1 calc R U . . .
C10 C -0.08043(17) 0.0701(2) 0.03619(15) 0.0174(6) Uani 1 1 d . . . . .
C11 C -0.01703(16) 0.0978(2) 0.08394(14) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.04143(17) 0.1281(2) 0.06766(15) 0.0143(6) Uani 1 1 d . . . . .
H12 H 0.0833 0.1486 0.0987 0.017 Uiso 1 1 calc R U . . .
C13 C 0.0375(2) 0.1278(2) 0.00632(17) 0.0196(7) Uani 1 1 d . . . . .
H13 H 0.0771 0.1479 -0.0044 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0240(2) 0.0982(3) -0.04030(16) 0.0239(7) Uani 1 1 d . . . . .
H14 H -0.0254 0.0978 -0.0821 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0818(2) 0.0700(3) -0.02612(16) 0.0228(7) Uani 1 1 d . . . . .
H15 H -0.1233 0.0501 -0.0581 0.027 Uiso 1 1 calc R U . . .
C16 C -0.00193(18) 0.12296(18) 0.26018(16) 0.0127(6) Uani 1 1 d . . . . .
C17 C -0.06855(16) 0.0955(2) 0.22119(15) 0.0142(5) Uani 1 1 d . . . . .
C18 C -0.0779(2) 0.1281(2) 0.32250(19) 0.0199(7) Uani 1 1 d . . . . .
C19 C -0.00715(18) 0.1428(2) 0.31983(15) 0.0147(5) Uani 1 1 d . . . . .
C20 C 0.0465(2) 0.1729(2) 0.37273(16) 0.0208(7) Uani 1 1 d . . . . .
H20 H 0.0941 0.1838 0.3721 0.025 Uiso 1 1 calc R U . . .
C21 C 0.0297(3) 0.1865(3) 0.4259(2) 0.0306(9) Uani 1 1 d . . . . .
H21 H 0.0663 0.2064 0.4618 0.037 Uiso 1 1 calc R U . . .
C22 C -0.0408(3) 0.1714(3) 0.4274(2) 0.0350(11) Uani 1 1 d . . . . .
H22 H -0.0512 0.1816 0.4643 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0946(3) 0.1425(3) 0.3769(2) 0.0284(9) Uani 1 1 d . . . . .
H23 H -0.1421 0.1323 0.3782 0.034 Uiso 1 1 calc R U . . .
C24 C 0.19230(15) 0.21847(19) 0.30094(13) 0.0112(5) Uani 1 1 d . . . . .
C25 C 0.26248(17) 0.2430(2) 0.34091(14) 0.0149(6) Uani 1 1 d . . . . .
H25 H 0.2781 0.2947 0.3397 0.018 Uiso 1 1 calc R U . . .
C26 C 0.30683(17) 0.1910(2) 0.38094(15) 0.0164(6) Uani 1 1 d . . . . .
H26 H 0.3555 0.2049 0.4051 0.020 Uiso 1 1 calc R U . . .
C27 C 0.28015(18) 0.1162(2) 0.38639(16) 0.0150(6) Uani 1 1 d . . . . .
C28 C 0.20853(16) 0.0955(2) 0.34704(13) 0.0121(5) Uani 1 1 d . . . . .
C29 C 0.17846(18) 0.0247(2) 0.35703(14) 0.0160(6) Uani 1 1 d . . . . .
H29 H 0.1296 0.0117 0.3327 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2197(2) -0.0257(2) 0.40210(16) 0.0204(7) Uani 1 1 d . . . . .
H30 H 0.1987 -0.0731 0.4086 0.025 Uiso 1 1 calc R U . . .
C31 C 0.2923(2) -0.0078(3) 0.43851(17) 0.0239(7) Uani 1 1 d . . . . .
H31 H 0.3208 -0.0440 0.4680 0.029 Uiso 1 1 calc R U . . .
C32 C 0.32179(19) 0.0623(2) 0.43126(16) 0.0203(7) Uani 1 1 d . . . . .
H32 H 0.3704 0.0748 0.4565 0.024 Uiso 1 1 calc R U . . .
C33 C 0.07972(15) 0.2343(2) 0.21482(13) 0.0099(5) Uani 1 1 d . . . . .
C34 C 0.14221(16) 0.2676(2) 0.25587(14) 0.0121(5) Uani 1 1 d . . . . .
C35 C 0.07162(18) 0.3666(2) 0.18364(15) 0.0145(5) Uani 1 1 d . . . . .
C36 C 0.03739(15) 0.2929(2) 0.17232(14) 0.0114(5) Uani 1 1 d . . . . .
C37 C -0.03015(17) 0.2865(2) 0.12381(15) 0.0151(6) Uani 1 1 d . . . . .
H37 H -0.0549 0.2383 0.1156 0.018 Uiso 1 1 calc R U . . .
C38 C -0.06053(19) 0.3503(2) 0.08800(16) 0.0194(6) Uani 1 1 d . . . . .
H38 H -0.1063 0.3455 0.0555 0.023 Uiso 1 1 calc R U . . .
C39 C -0.0247(2) 0.4221(2) 0.09891(17) 0.0218(7) Uani 1 1 d . . . . .
H39 H -0.0459 0.4650 0.0732 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0413(2) 0.4309(2) 0.14675(16) 0.0192(6) Uani 1 1 d . . . . .
H40 H 0.0655 0.4795 0.1544 0.023 Uiso 1 1 calc R U . . .
Ir1 Ir 0.07645(2) 0.11965(2) 0.22318(2) 0.00793(4) Uani 1 1 d . . . . .
N1 N 0.08624(14) -0.00413(18) 0.22094(11) 0.0111(5) Uani 1 1 d . . . . .
N2 N -0.01427(13) 0.09894(18) 0.14498(12) 0.0105(4) Uani 1 1 d . . . . .
N3 N 0.16710(14) 0.14568(18) 0.30152(12) 0.0114(4) Uani 1 1 d . . . . .
O1 O 0.16169(11) 0.10152(15) 0.18467(11) 0.0114(4) Uani 1 1 d . . . . .
O2 O 0.22221(13) 0.01220(17) 0.15044(13) 0.0185(5) Uani 1 1 d . . . . .
S1 S -0.13814(4) 0.09098(6) 0.25343(4) 0.01930(17) Uani 1 1 d . . . . .
S2 S 0.15242(5) 0.36658(5) 0.24670(4) 0.01497(14) 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
C1D Cl1 1.776(5) . ?
C1D Cl2 1.789(5) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D Cl3 1.776(5) . ?
C2D Cl4 1.789(5) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D Cl5 1.776(5) . ?
C3D Cl6 1.789(5) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C1H C1H 1.550(5) 2_455 ?
C1H C2H 1.557(5) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H C3H 1.546(5) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
C4H C4H 1.532(5) 2_455 ?
C4H C5H 1.533(5) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.539(5) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
C1 O2 1.243(4) . ?
C1 O1 1.275(4) . ?
C1 C2 1.511(4) . ?
C2 N1 1.351(4) . ?
C2 C3 1.388(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 N1 1.361(4) . ?
C6 H6 0.9500 . ?
C7 N2 1.361(4) . ?
C7 C8 1.421(5) . ?
C7 C17 1.428(5) . ?
C8 C9 1.365(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 H9 0.9500 . ?
C10 C15 1.419(5) . ?
C10 C11 1.424(4) . ?
C11 N2 1.382(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 C19 1.446(5) . ?
C16 Ir1 1.979(3) . ?
C17 S1 1.749(3) . ?
C18 C23 1.413(5) . ?
C18 C19 1.419(5) . ?
C18 S1 1.741(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N3 1.353(4) . ?
C24 C25 1.424(4) . ?
C24 C34 1.433(4) . ?
C25 C26 1.363(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(5) . ?
C26 H26 0.9500 . ?
C27 C32 1.420(5) . ?
C27 C28 1.423(4) . ?
C28 N3 1.386(4) . ?
C28 C29 1.409(5) . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 C36 1.452(4) . ?
C33 Ir1 1.996(3) . ?
C34 S2 1.745(4) . ?
C35 C40 1.402(5) . ?
C35 C36 1.420(5) . ?
C35 S2 1.735(3) . ?
C36 C37 1.407(4) . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
Ir1 N2 2.074(3) . ?
Ir1 N3 2.093(3) . ?
Ir1 O1 2.148(2) . ?
Ir1 N1 2.153(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1D Cl2 108.5(3) . . ?
Cl1 C1D H1D1 110.0 . . ?
Cl2 C1D H1D1 110.0 . . ?
Cl1 C1D H1D2 110.0 . . ?
Cl2 C1D H1D2 110.0 . . ?
H1D1 C1D H1D2 108.4 . . ?
Cl3 C2D Cl4 108.5(4) . . ?
Cl3 C2D H2D1 110.0 . . ?
Cl4 C2D H2D1 110.0 . . ?
Cl3 C2D H2D2 110.0 . . ?
Cl4 C2D H2D2 110.0 . . ?
H2D1 C2D H2D2 108.4 . . ?
Cl5 C3D Cl6 108.4(3) . . ?
Cl5 C3D H3D1 110.0 . . ?
Cl6 C3D H3D1 110.0 . . ?
Cl5 C3D H3D2 110.0 . . ?
Cl6 C3D H3D2 110.0 . . ?
H3D1 C3D H3D2 108.4 . . ?
C1H C1H C2H 141.8(9) 2_455 . ?
C1H C1H H1H1 101.5 2_455 . ?
C2H C1H H1H1 101.5 . . ?
C1H C1H H1H2 101.5 2_455 . ?
C2H C1H H1H2 101.5 . . ?
H1H1 C1H H1H2 104.6 . . ?
C3H C2H C1H 125.6(8) . . ?
C3H C2H H2H1 105.9 . . ?
C1H C2H H2H1 105.9 . . ?
C3H C2H H2H2 105.9 . . ?
C1H C2H H2H2 105.9 . . ?
H2H1 C2H H2H2 106.2 . . ?
C2H C3H H3H1 109.5 . . ?
C2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
C2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C4H C4H C5H 88.5(13) 2_455 . ?
C4H C4H H4H1 113.9 2_455 . ?
C5H C4H H4H1 113.9 . . ?
C4H C4H H4H2 113.9 2_455 . ?
C5H C4H H4H2 113.9 . . ?
H4H1 C4H H4H2 111.1 . . ?
C4H C5H C6H 97.7(9) . . ?
C4H C5H H5H1 112.2 . . ?
C6H C5H H5H1 112.2 . . ?
C4H C5H H5H2 112.2 . . ?
C6H C5H H5H2 112.2 . . ?
H5H1 C5H H5H2 109.8 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 118.8(3) . . ?
O1 C1 C2 115.5(2) . . ?
N1 C2 C3 122.8(3) . . ?
N1 C2 C1 115.7(3) . . ?
C3 C2 C1 121.5(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 122.8(3) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
N2 C7 C8 121.7(3) . . ?
N2 C7 C17 113.2(3) . . ?
C8 C7 C17 125.2(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C15 122.2(3) . . ?
C9 C10 C11 118.5(3) . . ?
C15 C10 C11 119.3(3) . . ?
N2 C11 C12 120.3(3) . . ?
N2 C11 C10 120.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C19 110.0(3) . . ?
C17 C16 Ir1 113.6(2) . . ?
C19 C16 Ir1 136.3(3) . . ?
C16 C17 C7 117.5(3) . . ?
C16 C17 S1 115.5(2) . . ?
C7 C17 S1 126.8(2) . . ?
C23 C18 C19 121.5(4) . . ?
C23 C18 S1 125.6(3) . . ?
C19 C18 S1 112.9(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C16 129.4(3) . . ?
C18 C19 C16 112.2(3) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 118.3(4) . . ?
C22 C23 H23 120.9 . . ?
C18 C23 H23 120.9 . . ?
N3 C24 C25 122.7(3) . . ?
N3 C24 C34 113.6(3) . . ?
C25 C24 C34 123.7(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C32 121.9(3) . . ?
C26 C27 C28 118.9(3) . . ?
C32 C27 C28 119.2(3) . . ?
N3 C28 C29 120.0(3) . . ?
N3 C28 C27 120.8(3) . . ?
C29 C28 C27 119.1(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C36 109.4(3) . . ?
C34 C33 Ir1 113.4(2) . . ?
C36 C33 Ir1 136.8(2) . . ?
C33 C34 C24 117.8(3) . . ?
C33 C34 S2 115.9(2) . . ?
C24 C34 S2 126.3(2) . . ?
C40 C35 C36 121.9(3) . . ?
C40 C35 S2 125.3(3) . . ?
C36 C35 S2 112.8(3) . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 C33 129.7(3) . . ?
C35 C36 C33 112.4(3) . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 118.5(4) . . ?
C39 C40 H40 120.8 . . ?
C35 C40 H40 120.7 . . ?
C16 Ir1 C33 93.81(12) . . ?
C16 Ir1 N2 79.86(12) . . ?
C33 Ir1 N2 97.71(12) . . ?
C16 Ir1 N3 99.88(12) . . ?
C33 Ir1 N3 79.83(12) . . ?
N2 Ir1 N3 177.52(11) . . ?
C16 Ir1 O1 173.22(12) . . ?
C33 Ir1 O1 92.96(11) . . ?
N2 Ir1 O1 99.60(10) . . ?
N3 Ir1 O1 80.95(9) . . ?
C16 Ir1 N1 97.24(11) . . ?
C33 Ir1 N1 168.73(11) . . ?
N2 Ir1 N1 82.15(11) . . ?
N3 Ir1 N1 100.33(11) . . ?
O1 Ir1 N1 76.00(10) . . ?
C2 N1 C6 117.4(3) . . ?
C2 N1 Ir1 114.8(2) . . ?
C6 N1 Ir1 127.6(2) . . ?
C7 N2 C11 119.0(3) . . ?
C7 N2 Ir1 113.5(2) . . ?
C11 N2 Ir1 127.37(19) . . ?
C24 N3 C28 118.1(3) . . ?
C24 N3 Ir1 113.2(2) . . ?
C28 N3 Ir1 128.0(2) . . ?
C1 O1 Ir1 117.96(19) . . ?
C18 S1 C17 89.45(16) . . ?
C35 S2 C34 89.57(16) . . ?

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
C1H_b C1H_b C2H_b C3H_b -156.3(7) 2_455 . . . ?
C4H C4H C5H C6H 156.1(10) 2_455 . . . ?
O2 C1 C2 N1 -173.4(3) . . . . ?
O1 C1 C2 N1 3.4(4) . . . . ?
O2 C1 C2 C3 3.3(4) . . . . ?
O1 C1 C2 C3 -180.0(3) . . . . ?
N1 C2 C3 C4 2.8(5) . . . . ?
C1 C2 C3 C4 -173.7(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C4 C5 C6 N1 1.8(6) . . . . ?
N2 C7 C8 C9 -4.4(6) . . . . ?
C17 C7 C8 C9 176.1(4) . . . . ?
C7 C8 C9 C10 -3.8(7) . . . . ?
C8 C9 C10 C15 -174.5(4) . . . . ?
C8 C9 C10 C11 6.5(7) . . . . ?
C9 C10 C11 N2 -1.3(6) . . . . ?
C15 C10 C11 N2 179.7(4) . . . . ?
C9 C10 C11 C12 -177.9(4) . . . . ?
C15 C10 C11 C12 3.1(5) . . . . ?
N2 C11 C12 C13 -178.9(3) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C10 -0.1(7) . . . . ?
C9 C10 C15 C14 179.1(4) . . . . ?
C11 C10 C15 C14 -1.9(6) . . . . ?
C19 C16 C17 C7 173.7(3) . . . . ?
Ir1 C16 C17 C7 -9.7(4) . . . . ?
C19 C16 C17 S1 -0.8(4) . . . . ?
Ir1 C16 C17 S1 175.85(18) . . . . ?
N2 C7 C17 C16 -2.2(5) . . . . ?
C8 C7 C17 C16 177.3(4) . . . . ?
N2 C7 C17 S1 171.5(3) . . . . ?
C8 C7 C17 S1 -9.0(6) . . . . ?
C23 C18 C19 C20 -0.4(6) . . . . ?
S1 C18 C19 C20 180.0(3) . . . . ?
C23 C18 C19 C16 179.2(4) . . . . ?
S1 C18 C19 C16 -0.3(4) . . . . ?
C17 C16 C19 C20 -179.7(4) . . . . ?
Ir1 C16 C19 C20 4.8(6) . . . . ?
C17 C16 C19 C18 0.7(4) . . . . ?
Ir1 C16 C19 C18 -174.9(3) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C16 C19 C20 C21 -178.9(4) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C18 -0.1(7) . . . . ?
C19 C18 C23 C22 0.2(6) . . . . ?
S1 C18 C23 C22 179.7(4) . . . . ?
N3 C24 C25 C26 0.9(5) . . . . ?
C34 C24 C25 C26 -178.1(3) . . . . ?
C24 C25 C26 C27 -6.0(5) . . . . ?
C25 C26 C27 C32 -174.3(3) . . . . ?
C25 C26 C27 C28 3.6(5) . . . . ?
C26 C27 C28 N3 3.9(5) . . . . ?
C32 C27 C28 N3 -178.1(3) . . . . ?
C26 C27 C28 C29 -172.7(3) . . . . ?
C32 C27 C28 C29 5.3(5) . . . . ?
N3 C28 C29 C30 179.6(3) . . . . ?
C27 C28 C29 C30 -3.7(5) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C29 C30 C31 C32 3.0(6) . . . . ?
C30 C31 C32 C27 -1.4(6) . . . . ?
C26 C27 C32 C31 175.2(4) . . . . ?
C28 C27 C32 C31 -2.8(5) . . . . ?
C36 C33 C34 C24 -178.6(2) . . . . ?
Ir1 C33 C34 C24 -4.7(3) . . . . ?
C36 C33 C34 S2 0.8(3) . . . . ?
Ir1 C33 C34 S2 174.71(14) . . . . ?
N3 C24 C34 C33 -6.9(4) . . . . ?
C25 C24 C34 C33 172.2(3) . . . . ?
N3 C24 C34 S2 173.8(2) . . . . ?
C25 C24 C34 S2 -7.1(4) . . . . ?
C40 C35 C36 C37 -2.3(5) . . . . ?
S2 C35 C36 C37 177.5(2) . . . . ?
C40 C35 C36 C33 178.0(3) . . . . ?
S2 C35 C36 C33 -2.2(3) . . . . ?
C34 C33 C36 C37 -178.7(3) . . . . ?
Ir1 C33 C36 C37 9.4(5) . . . . ?
C34 C33 C36 C35 0.9(4) . . . . ?
Ir1 C33 C36 C35 -170.9(2) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C33 C36 C37 C38 -179.0(3) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C38 C39 C40 C35 0.4(5) . . . . ?
C36 C35 C40 C39 1.4(5) . . . . ?
S2 C35 C40 C39 -178.4(3) . . . . ?
C3 C2 N1 C6 -3.8(4) . . . . ?
C1 C2 N1 C6 172.9(3) . . . . ?
C3 C2 N1 Ir1 -178.9(3) . . . . ?
C1 C2 N1 Ir1 -2.2(3) . . . . ?
C5 C6 N1 C2 1.4(5) . . . . ?
C5 C6 N1 Ir1 175.8(3) . . . . ?
C8 C7 N2 C11 9.6(5) . . . . ?
C17 C7 N2 C11 -170.9(3) . . . . ?
C8 C7 N2 Ir1 -167.0(3) . . . . ?
C17 C7 N2 Ir1 12.5(4) . . . . ?
C12 C11 N2 C7 169.9(3) . . . . ?
C10 C11 N2 C7 -6.6(5) . . . . ?
C12 C11 N2 Ir1 -14.1(5) . . . . ?
C10 C11 N2 Ir1 169.4(3) . . . . ?
C25 C24 N3 C28 6.4(4) . . . . ?
C34 C24 N3 C28 -174.4(3) . . . . ?
C25 C24 N3 Ir1 -164.6(2) . . . . ?
C34 C24 N3 Ir1 14.5(3) . . . . ?
C29 C28 N3 C24 167.8(3) . . . . ?
C27 C28 N3 C24 -8.7(4) . . . . ?
C29 C28 N3 Ir1 -22.6(4) . . . . ?
C27 C28 N3 Ir1 160.8(2) . . . . ?
O2 C1 O1 Ir1 173.8(2) . . . . ?
C2 C1 O1 Ir1 -2.8(3) . . . . ?
C23 C18 S1 C17 -179.6(4) . . . . ?
C19 C18 S1 C17 -0.1(3) . . . . ?
C16 C17 S1 C18 0.5(3) . . . . ?
C7 C17 S1 C18 -173.3(4) . . . . ?
C40 C35 S2 C34 -178.0(3) . . . . ?
C36 C35 S2 C34 2.2(2) . . . . ?
C33 C34 S2 C35 -1.7(3) . . . . ?
C24 C34 S2 C35 177.6(3) . . . . ?

_refine_diff_density_max         2.889
_refine_diff_density_min         -5.015
_refine_diff_density_rms         0.239

_shelxl_version_number           2014-3

