# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1890707'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.38 H32.75 Cl0.75 Ir N3 O6 S2'
_chemical_formula_weight         1010.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0012 '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 0.0045 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0083 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0991 0.0946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -0.6638 6.4147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1223 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   26.307(5)
_cell_length_b                   13.465(3)
_cell_length_c                   24.191(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.89(3)
_cell_angle_gamma                90
_cell_volume                     7835(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60388
_cell_measurement_theta_min      1.477
_cell_measurement_theta_max      29.476

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             4014
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.558
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.610
_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            27465
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             15804
_reflns_number_gt                14301
_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)+(0.0508P)²+1.9643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15804
_refine_ls_number_parameters     549
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.010
_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
Cl1A Cl 0.56256(18) 0.4188(5) 0.72550(18) 0.0129(10) Uiso 0.197(11) 1 d D U P A
-1
C1SA C 0.5038(4) 0.4918(10) 0.7176(4) 0.009(3) Uiso 0.197(11) 1 d D U P A -1
H1S1 H 0.5146 0.5627 0.7234 0.010 Uiso 0.197(11) 1 calc R U P A -1
H1S2 H 0.4747 0.4837 0.6762 0.010 Uiso 0.197(11) 1 calc R U P A -1
Cl2A Cl 0.4764(2) 0.4570(8) 0.7707(2) 0.0232(11) Uiso 0.197(11) 1 d D U P A -1
Cl1B Cl 0.4349(2) 0.4328(6) 0.7727(2) 0.0182(14) Uiso 0.175(11) 1 d D U P B -2
C1SB C 0.4897(5) 0.5147(12) 0.7781(5) 0.009(2) Uiso 0.175(11) 1 d D U P B -2
H1S3 H 0.5191 0.5123 0.8196 0.010 Uiso 0.175(11) 1 calc R U P B -2
H1S4 H 0.4753 0.5835 0.7701 0.010 Uiso 0.175(11) 1 calc R U P B -2
Cl2B Cl 0.5185(2) 0.4817(8) 0.72559(19) 0.0143(13) Uiso 0.175(11) 1 d D U P B
-2
C1 C 0.77476(7) 0.69108(12) 0.70883(7) 0.0067(3) Uani 1 1 d . U . . .
C2 C 0.75464(7) 0.61410(13) 0.74060(7) 0.0065(3) Uani 1 1 d . U . . .
C3 C 0.76906(9) 0.61773(15) 0.80239(8) 0.0122(3) Uani 1 1 d . U . . .
H3 H 0.7928 0.6687 0.8264 0.015 Uiso 1 1 calc R U . . .
C4 C 0.74821(10) 0.54541(15) 0.82867(9) 0.0143(4) Uani 1 1 d . U . . .
H4 H 0.7574 0.5464 0.8709 0.017 Uiso 1 1 calc R U . . .
C5 C 0.71390(9) 0.47178(15) 0.79245(8) 0.0122(3) Uani 1 1 d . U . . .
H5 H 0.6992 0.4217 0.8095 0.015 Uiso 1 1 calc R U . . .
C6 C 0.70140(8) 0.47244(13) 0.73094(7) 0.0087(3) Uani 1 1 d . U . . .
H6 H 0.6779 0.4220 0.7062 0.010 Uiso 1 1 calc R U . . .
C7 C 0.79219(8) 0.55199(11) 0.56946(8) 0.0057(3) Uani 1 1 d . U . . .
C8 C 0.84620(8) 0.55538(12) 0.57051(8) 0.0065(3) Uani 1 1 d . U . . .
H8 H 0.8524 0.5887 0.5392 0.008 Uiso 1 1 calc R U . . .
C9 C 0.88943(7) 0.51097(13) 0.61632(7) 0.0073(3) Uani 1 1 d . U . . .
C10 C 0.94525(7) 0.52365(14) 0.61410(8) 0.0090(3) Uani 1 1 d . U . . .
C11 C 1.03727(9) 0.58246(18) 0.66612(10) 0.0163(4) Uani 1 1 d . U . . .
H11A H 1.0318 0.6157 0.6276 0.020 Uiso 1 1 calc R U . . .
H11B H 1.0605 0.5227 0.6706 0.020 Uiso 1 1 calc R U . . .
C12 C 1.06509(9) 0.65223(18) 0.71856(10) 0.0199(4) Uani 1 1 d . U . . .
H12A H 1.1013 0.6725 0.7198 0.030 Uiso 1 1 calc R U . . .
H12B H 1.0417 0.7111 0.7136 0.030 Uiso 1 1 calc R U . . .
H12C H 1.0703 0.6185 0.7564 0.030 Uiso 1 1 calc R U . . .
C13 C 0.87821(8) 0.45669(14) 0.66048(8) 0.0085(3) Uani 1 1 d . U . . .
C14 C 0.82339(8) 0.45604(12) 0.65804(8) 0.0062(3) Uani 1 1 d . U . . .
C15 C 0.81125(8) 0.39712(14) 0.69941(8) 0.0107(3) Uani 1 1 d . U . . .
H15 H 0.7743 0.3945 0.6970 0.013 Uiso 1 1 calc R U . . .
C16 C 0.85273(9) 0.34319(15) 0.74350(8) 0.0145(4) Uani 1 1 d . U . . .
H16 H 0.8441 0.3044 0.7714 0.017 Uiso 1 1 calc R U . . .
C17 C 0.90746(9) 0.34524(16) 0.74740(9) 0.0162(4) Uani 1 1 d . U . . .
H17 H 0.9358 0.3090 0.7784 0.019 Uiso 1 1 calc R U . . .
C18 C 0.92022(8) 0.39940(15) 0.70668(8) 0.0129(3) Uani 1 1 d . U . . .
H18 H 0.9572 0.3990 0.7091 0.015 Uiso 1 1 calc R U . . .
C19 C 0.69463(7) 0.59380(12) 0.52698(7) 0.0047(3) Uani 1 1 d . U . . .
C20 C 0.74451(7) 0.59300(12) 0.52139(7) 0.0056(3) Uani 1 1 d . U . . .
C21 C 0.67261(7) 0.66246(12) 0.42923(7) 0.0063(3) Uani 1 1 d . U . . .
C22 C 0.65165(7) 0.63321(12) 0.47245(7) 0.0052(3) Uani 1 1 d . U . . .
C23 C 0.59417(8) 0.64448(14) 0.45680(8) 0.0087(3) Uani 1 1 d . U . . .
H23 H 0.5786 0.6242 0.4842 0.010 Uiso 1 1 calc R U . . .
C24 C 0.56052(8) 0.68514(16) 0.40139(8) 0.0124(3) Uani 1 1 d . U . . .
H24 H 0.5219 0.6934 0.3913 0.015 Uiso 1 1 calc R U . . .
C25 C 0.58253(8) 0.71431(15) 0.36002(8) 0.0123(3) Uani 1 1 d . U . . .
H25 H 0.5586 0.7423 0.3224 0.015 Uiso 1 1 calc R U . . .
C26 C 0.63853(8) 0.70312(14) 0.37294(8) 0.0094(3) Uani 1 1 d . U . . .
H26 H 0.6534 0.7223 0.3447 0.011 Uiso 1 1 calc R U . . .
C27 C 0.58886(8) 0.53732(13) 0.59476(7) 0.0063(3) Uani 1 1 d . U . . .
C28 C 0.53595(8) 0.55947(13) 0.59405(8) 0.0085(3) Uani 1 1 d . U . . .
H28 H 0.5111 0.5073 0.5923 0.010 Uiso 1 1 calc R U . . .
C29 C 0.52078(8) 0.65636(14) 0.59581(8) 0.0094(3) Uani 1 1 d . U . . .
C30 C 0.46732(8) 0.67952(15) 0.60174(9) 0.0128(3) Uani 1 1 d . U . . .
C31 C 0.37572(9) 0.62406(18) 0.58125(10) 0.0188(4) Uani 1 1 d . U . . .
H31A H 0.3468 0.5841 0.5497 0.023 Uiso 1 1 calc R U . . .
H31B H 0.3652 0.6949 0.5734 0.023 Uiso 1 1 calc R U . . .
C32 C 0.37783(13) 0.5955(3) 0.64224(13) 0.0347(6) Uani 1 1 d . U . . .
H32A H 0.3414 0.6070 0.6431 0.052 Uiso 1 1 calc R U . . .
H32B H 0.3875 0.5250 0.6498 0.052 Uiso 1 1 calc R U . . .
H32C H 0.4059 0.6358 0.6736 0.052 Uiso 1 1 calc R U . . .
C33 C 0.55662(8) 0.73397(13) 0.59325(8) 0.0084(3) Uani 1 1 d . U . . .
C34 C 0.61064(7) 0.70748(12) 0.59710(7) 0.0062(3) Uani 1 1 d . U . . .
C35 C 0.64623(8) 0.78284(13) 0.59242(8) 0.0091(3) Uani 1 1 d . U . . .
H35 H 0.6827 0.7665 0.5964 0.011 Uiso 1 1 calc R U . . .
C36 C 0.62816(9) 0.87962(14) 0.58214(9) 0.0126(3) Uani 1 1 d . U . . .
H36 H 0.6523 0.9296 0.5788 0.015 Uiso 1 1 calc R U . . .
C37 C 0.57443(9) 0.90576(14) 0.57646(10) 0.0151(4) Uani 1 1 d . U . . .
H37 H 0.5622 0.9726 0.5682 0.018 Uiso 1 1 calc R U . . .
C38 C 0.53972(9) 0.83452(15) 0.58281(9) 0.0132(3) Uani 1 1 d . U . . .
H38 H 0.5040 0.8530 0.5801 0.016 Uiso 1 1 calc R U . . .
C39 C 0.65919(8) 0.43266(12) 0.58555(7) 0.0055(3) Uani 1 1 d . U . . .
C40 C 0.60680(9) 0.44070(12) 0.58621(8) 0.0072(3) Uani 1 1 d . U . . .
C41 C 0.62039(8) 0.27149(13) 0.55688(7) 0.0080(3) Uani 1 1 d . U . . .
C42 C 0.66721(7) 0.33282(12) 0.56873(7) 0.0069(3) Uani 1 1 d . U . . .
C43 C 0.71344(8) 0.29314(13) 0.56102(7) 0.0091(3) Uani 1 1 d . U . . .
H43 H 0.7457 0.3325 0.5695 0.011 Uiso 1 1 calc R U . . .
C44 C 0.71142(9) 0.19561(14) 0.54090(8) 0.0122(3) Uani 1 1 d . U . . .
H44 H 0.7424 0.1686 0.5354 0.015 Uiso 1 1 calc R U . . .
C45 C 0.66398(9) 0.13714(14) 0.52878(8) 0.0140(4) Uani 1 1 d . U . . .
H45 H 0.6633 0.0710 0.5148 0.017 Uiso 1 1 calc R U . . .
C46 C 0.61823(9) 0.17339(13) 0.53662(8) 0.0130(3) Uani 1 1 d . U . . .
H46 H 0.5863 0.1332 0.5285 0.016 Uiso 1 1 calc R U . . .
N1 N 0.72140(7) 0.54207(11) 0.70521(7) 0.0058(2) Uani 1 1 d . U . . .
N2 N 0.78098(6) 0.50846(11) 0.61369(6) 0.0054(2) Uani 1 1 d . U . . .
N3 N 0.62728(6) 0.60929(11) 0.60123(6) 0.0052(2) Uani 1 1 d . U . . .
O1 O 0.75511(5) 0.68342(9) 0.65078(5) 0.0071(2) Uani 1 1 d . U . . .
O2 O 0.80779(6) 0.75480(10) 0.73908(6) 0.0130(3) Uani 1 1 d . U . . .
O3 O 0.98372(7) 0.55477(11) 0.66640(7) 0.0139(3) Uani 1 1 d . U . . .
O4 O 0.95227(6) 0.51241(12) 0.56828(6) 0.0139(3) Uani 1 1 d . U . . .
O5 O 0.42928(6) 0.60819(11) 0.57754(7) 0.0133(3) Uani 1 1 d . U . . .
O6 O 0.46041(8) 0.75281(13) 0.62667(9) 0.0243(4) Uani 1 1 d . U . . .
S1 S 0.74344(2) 0.64068(3) 0.45386(2) 0.00675(7) Uani 1 1 d . U . . .
S2 S 0.56700(2) 0.33258(3) 0.56766(2) 0.00964(8) Uani 1 1 d . U . . .
Ir1 Ir 0.70395(2) 0.55591(2) 0.61086(2) 0.00287(2) Uani 1 1 d . 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
Cl1A C1SA 1.777(7) . ?
C1SA Cl2A 1.769(7) . ?
C1SA H1S1 0.9900 . ?
C1SA H1S2 0.9900 . ?
Cl1B C1SB 1.776(9) . ?
C1SB Cl2B 1.779(8) . ?
C1SB H1S3 0.9900 . ?
C1SB H1S4 0.9900 . ?
C1 O2 1.229(2) . ?
C1 O1 1.289(2) . ?
C1 C2 1.508(3) . ?
C2 N1 1.353(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.345(2) . ?
C6 H6 0.9500 . ?
C7 N2 1.353(2) . ?
C7 C8 1.411(3) . ?
C7 C20 1.431(2) . ?
C8 C9 1.363(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.420(3) . ?
C9 C10 1.501(3) . ?
C10 O4 1.205(2) . ?
C10 O3 1.328(2) . ?
C11 O3 1.460(3) . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.419(3) . ?
C13 C18 1.437(3) . ?
C14 N2 1.387(2) . ?
C14 C15 1.411(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.373(2) . ?
C19 C22 1.446(2) . ?
C19 Ir1 2.0089(16) . ?
C20 S1 1.7447(16) . ?
C21 C26 1.403(2) . ?
C21 C22 1.421(2) . ?
C21 S1 1.7360(19) . ?
C22 C23 1.410(3) . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N3 1.363(2) . ?
C27 C28 1.417(3) . ?
C27 C40 1.427(2) . ?
C28 C29 1.370(2) . ?
C28 H28 0.9500 . ?
C29 C33 1.426(3) . ?
C29 C30 1.503(3) . ?
C30 O6 1.208(3) . ?
C30 O5 1.339(3) . ?
C31 O5 1.463(3) . ?
C31 C32 1.504(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.415(3) . ?
C33 C34 1.431(3) . ?
C34 N3 1.383(2) . ?
C34 C35 1.416(3) . ?
C35 C36 1.375(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.408(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.389(3) . ?
C39 C42 1.445(2) . ?
C39 Ir1 1.9828(17) . ?
C40 S2 1.7426(17) . ?
C41 C46 1.402(2) . ?
C41 C42 1.413(3) . ?
C41 S2 1.736(2) . ?
C42 C43 1.408(3) . ?
C43 C44 1.394(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N1 Ir1 2.1461(15) . ?
N2 Ir1 2.0992(16) . ?
N3 Ir1 2.0637(16) . ?
O1 Ir1 2.1538(13) . ?

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
Cl2A C1SA Cl1A 111.6(5) . . ?
Cl2A C1SA H1S1 109.3 . . ?
Cl1A C1SA H1S1 109.3 . . ?
Cl2A C1SA H1S2 109.3 . . ?
Cl1A C1SA H1S2 109.3 . . ?
H1S1 C1SA H1S2 108.0 . . ?
Cl1B C1SB Cl2B 111.1(6) . . ?
Cl1B C1SB H1S3 109.4 . . ?
Cl2B C1SB H1S3 109.4 . . ?
Cl1B C1SB H1S4 109.4 . . ?
Cl2B C1SB H1S4 109.4 . . ?
H1S3 C1SB H1S4 108.0 . . ?
O2 C1 O1 125.39(17) . . ?
O2 C1 C2 119.05(15) . . ?
O1 C1 C2 115.55(14) . . ?
N1 C2 C3 122.14(17) . . ?
N1 C2 C1 116.12(14) . . ?
C3 C2 C1 121.73(16) . . ?
C2 C3 C4 118.79(17) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.19(17) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 118.92(18) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 122.24(17) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C8 122.69(16) . . ?
N2 C7 C20 114.17(17) . . ?
C8 C7 C20 123.14(16) . . ?
C9 C8 C7 120.18(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C13 118.56(17) . . ?
C8 C9 C10 115.29(16) . . ?
C13 C9 C10 126.14(16) . . ?
O4 C10 O3 125.08(19) . . ?
O4 C10 C9 122.37(16) . . ?
O3 C10 C9 112.39(16) . . ?
O3 C11 C12 107.19(18) . . ?
O3 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O3 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 119.27(16) . . ?
C14 C13 C18 118.51(18) . . ?
C9 C13 C18 122.18(18) . . ?
N2 C14 C15 119.48(18) . . ?
N2 C14 C13 120.97(17) . . ?
C15 C14 C13 119.47(17) . . ?
C16 C15 C14 120.49(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.57(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.30(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.60(19) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C22 109.79(14) . . ?
C20 C19 Ir1 111.53(12) . . ?
C22 C19 Ir1 138.15(13) . . ?
C19 C20 C7 118.76(15) . . ?
C19 C20 S1 115.82(12) . . ?
C7 C20 S1 125.39(14) . . ?
C26 C21 C22 122.44(16) . . ?
C26 C21 S1 125.04(14) . . ?
C22 C21 S1 112.52(12) . . ?
C23 C22 C21 117.78(15) . . ?
C23 C22 C19 129.89(16) . . ?
C21 C22 C19 112.32(15) . . ?
C24 C23 C22 119.85(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.01(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.21(16) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 117.69(17) . . ?
C25 C26 H26 121.2 . . ?
C21 C26 H26 121.2 . . ?
N3 C27 C28 122.07(16) . . ?
N3 C27 C40 113.05(16) . . ?
C28 C27 C40 124.81(17) . . ?
C29 C28 C27 119.81(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C33 119.38(17) . . ?
C28 C29 C30 119.75(18) . . ?
C33 C29 C30 120.86(17) . . ?
O6 C30 O5 124.57(19) . . ?
O6 C30 C29 123.57(19) . . ?
O5 C30 C29 111.84(17) . . ?
O5 C31 C32 111.7(2) . . ?
O5 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
O5 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C29 122.92(18) . . ?
C38 C33 C34 118.81(17) . . ?
C29 C33 C34 118.11(16) . . ?
N3 C34 C35 119.38(16) . . ?
N3 C34 C33 121.31(16) . . ?
C35 C34 C33 119.17(16) . . ?
C36 C35 C34 120.15(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.96(18) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 120.02(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.83(19) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C40 C39 C42 109.55(15) . . ?
C40 C39 Ir1 113.52(12) . . ?
C42 C39 Ir1 136.85(14) . . ?
C39 C40 C27 117.42(16) . . ?
C39 C40 S2 115.30(13) . . ?
C27 C40 S2 126.83(16) . . ?
C46 C41 C42 122.01(18) . . ?
C46 C41 S2 125.33(15) . . ?
C42 C41 S2 112.62(13) . . ?
C43 C42 C41 118.70(16) . . ?
C43 C42 C39 128.53(16) . . ?
C41 C42 C39 112.72(16) . . ?
C44 C43 C42 119.40(18) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.43(19) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 121.61(17) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C41 117.83(18) . . ?
C45 C46 H46 121.1 . . ?
C41 C46 H46 121.1 . . ?
C6 N1 C2 118.71(15) . . ?
C6 N1 Ir1 126.69(12) . . ?
C2 N1 Ir1 114.56(12) . . ?
C7 N2 C14 117.85(16) . . ?
C7 N2 Ir1 111.05(11) . . ?
C14 N2 Ir1 130.06(12) . . ?
C27 N3 C34 118.24(15) . . ?
C27 N3 Ir1 114.25(12) . . ?
C34 N3 Ir1 127.38(12) . . ?
C1 O1 Ir1 117.02(11) . . ?
C10 O3 C11 116.14(17) . . ?
C30 O5 C31 115.86(16) . . ?
C21 S1 C20 89.53(9) . . ?
C41 S2 C40 89.79(9) . . ?
C39 Ir1 C19 94.95(7) . . ?
C39 Ir1 N3 79.96(7) . . ?
C19 Ir1 N3 94.80(7) . . ?
C39 Ir1 N2 101.54(7) . . ?
C19 Ir1 N2 80.30(7) . . ?
N3 Ir1 N2 174.96(5) . . ?
C39 Ir1 N1 95.76(6) . . ?
C19 Ir1 N1 169.23(6) . . ?
N3 Ir1 N1 85.91(6) . . ?
N2 Ir1 N1 98.68(6) . . ?
C39 Ir1 O1 172.20(6) . . ?
C19 Ir1 O1 92.80(6) . . ?
N3 Ir1 O1 100.23(6) . . ?
N2 Ir1 O1 78.95(6) . . ?
N1 Ir1 O1 76.51(6) . . ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.169

_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 1890708'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86.50 H48 Cl5.50 F12 Ir2 N6 O4 S4'
_chemical_formula_weight         2170.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0012 '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'
O O 0.0083 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0131 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0991 0.0946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -0.6638 6.4147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1223 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0045 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.649(3)
_cell_length_b                   16.974(3)
_cell_length_c                   18.357(4)
_cell_angle_alpha                85.19(3)
_cell_angle_beta                 74.70(3)
_cell_angle_gamma                75.44(3)
_cell_volume                     3969.9(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    137036
_cell_measurement_theta_min      1.389
_cell_measurement_theta_max      24.414

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             2121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.625
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.934
_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            37115
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         24.414
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             18603
_reflns_number_gt                15245
_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)+(0.0499P)²+9.2018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18603
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_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
Cl1 Cl 0.1988(3) 0.83295(17) 0.01480(15) 0.0802(10) Uani 0.861(6) 1 d D . P A .
C1S C 0.1769(8) 0.7541(5) 0.0830(6) 0.090(4) Uani 0.861(6) 1 d D . P . .
H1S1 H 0.2011 0.7009 0.0578 0.108 Uiso 0.2152(16) 1 calc R U P A 1
H1S2 H 0.1011 0.7628 0.1070 0.108 Uiso 0.2152(16) 1 calc R U P A 1
Cl2A Cl 0.2471(11) 0.7536(13) 0.1549(8) 0.101(7) Uani 0.2152(16) 1 d D . P A 1
Cl2B Cl 0.2919(12) 0.6898(12) 0.098(2) 0.134(12) Uani 0.2152(16) 1 d D . P A 2
Cl2C Cl 0.2734(9) 0.7312(10) 0.1381(8) 0.085(6) Uani 0.2152(16) 1 d D . P A 3
Cl2D Cl 0.2836(13) 0.6700(11) 0.0499(12) 0.107(7) Uani 0.2152(16) 1 d D . P A 4
C1 C 0.4601(4) 0.7803(3) 0.6850(3) 0.0234(9) Uani 1 1 d . . . . .
C2 C 0.3700(4) 0.7601(3) 0.7453(3) 0.0202(9) Uani 1 1 d . . . . .
C3 C 0.3824(4) 0.6929(3) 0.7930(3) 0.0267(10) Uani 1 1 d . . . . .
H3 H 0.4492 0.6567 0.7886 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2957(4) 0.6790(3) 0.8477(3) 0.0305(11) Uani 1 1 d . . . . .
H4 H 0.3024 0.6333 0.8811 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1996(4) 0.7328(3) 0.8526(3) 0.0277(10) Uani 1 1 d . . . . .
H5 H 0.1393 0.7241 0.8892 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1923(4) 0.7991(3) 0.8039(3) 0.0230(9) Uani 1 1 d . . . . .
H6 H 0.1261 0.8361 0.8079 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3227(3) 0.9105(3) 0.5165(2) 0.0171(8) Uani 1 1 d . . . . .
C8 C 0.3510(4) 0.8774(3) 0.4435(2) 0.0192(8) Uani 1 1 d . . . . .
H8 H 0.3895 0.9033 0.4018 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3229(4) 0.8083(3) 0.4330(3) 0.0216(9) Uani 1 1 d . . . . .
C10 C 0.3587(4) 0.7732(3) 0.3544(3) 0.0265(10) Uani 1 1 d . . . . .
C11 C 0.2617(4) 0.7717(3) 0.4954(3) 0.0205(9) Uani 1 1 d . . . . .
C12 C 0.2375(4) 0.8060(3) 0.5677(3) 0.0199(9) Uani 1 1 d . . . . .
C13 C 0.1711(4) 0.7745(3) 0.6290(3) 0.0229(9) Uani 1 1 d . . . . .
H13 H 0.1516 0.7987 0.6771 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1347(4) 0.7087(3) 0.6196(3) 0.0275(10) Uani 1 1 d . . . . .
H14 H 0.0899 0.6877 0.6612 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1631(4) 0.6720(3) 0.5487(3) 0.0301(11) Uani 1 1 d . . . . .
H15 H 0.1391 0.6255 0.5432 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2245(4) 0.7027(3) 0.4882(3) 0.0271(10) Uani 1 1 d . . . . .
H16 H 0.2428 0.6776 0.4405 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3168(3) 1.0086(2) 0.6056(2) 0.0163(8) Uani 1 1 d . . . . .
C18 C 0.3414(3) 0.9856(3) 0.5319(2) 0.0188(8) Uani 1 1 d . . . . .
C19 C 0.3773(3) 1.1197(3) 0.5354(2) 0.0179(8) Uani 1 1 d . . . . .
C20 C 0.3365(3) 1.0883(3) 0.6081(2) 0.0180(8) Uani 1 1 d . . . . .
C21 C 0.3183(4) 1.1375(3) 0.6708(3) 0.0227(9) Uani 1 1 d . . . . .
H21 H 0.2890 1.1191 0.7201 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3429(4) 1.2120(3) 0.6603(3) 0.0267(10) Uani 1 1 d . . . . .
H22 H 0.3305 1.2449 0.7027 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3867(4) 1.2405(3) 0.5871(3) 0.0242(9) Uani 1 1 d . . . . .
H23 H 0.4049 1.2916 0.5812 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4032(4) 1.1949(3) 0.5244(3) 0.0218(9) Uani 1 1 d . . . . .
H24 H 0.4313 1.2142 0.4751 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1956(4) 0.9998(3) 0.8219(2) 0.0219(9) Uani 1 1 d . . . . .
C26 C 0.1858(4) 1.0257(3) 0.8953(3) 0.0237(9) Uani 1 1 d . . . . .
H26 H 0.1185 1.0421 0.9289 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2732(4) 1.0271(3) 0.9177(2) 0.0232(9) Uani 1 1 d . . . . .
C28 C 0.2593(4) 1.0528(3) 0.9979(3) 0.0296(11) Uani 1 1 d . . . . .
C29 C 0.3732(4) 1.0065(3) 0.8664(3) 0.0220(9) Uani 1 1 d . . . . .
C30 C 0.3793(4) 0.9788(3) 0.7935(2) 0.0196(9) Uani 1 1 d . . . . .
C31 C 0.4765(4) 0.9613(3) 0.7399(3) 0.0218(9) Uani 1 1 d . . . . .
H31 H 0.4809 0.9436 0.6912 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5653(4) 0.9698(3) 0.7575(3) 0.0265(10) Uani 1 1 d . . . . .
H32 H 0.6303 0.9588 0.7206 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5600(4) 0.9948(3) 0.8301(3) 0.0298(11) Uani 1 1 d . . . . .
H33 H 0.6220 0.9988 0.8425 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4667(4) 1.0132(3) 0.8826(3) 0.0266(10) Uani 1 1 d . . . . .
H34 H 0.4641 1.0308 0.9309 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1336(3) 0.9753(2) 0.7166(2) 0.0180(8) Uani 1 1 d . . . . .
C36 C 0.1093(4) 1.0020(3) 0.7903(2) 0.0209(9) Uani 1 1 d . . . . .
C37 C -0.0524(4) 1.0253(3) 0.7494(3) 0.0260(10) Uani 1 1 d . . . . .
C38 C 0.0360(4) 0.9903(3) 0.6933(3) 0.0210(9) Uani 1 1 d . . . . .
C39 C 0.0222(4) 0.9758(3) 0.6228(3) 0.0262(10) Uani 1 1 d . . . . .
H39 H 0.0808 0.9525 0.5834 0.031 Uiso 1 1 calc R U . . .
C40 C -0.0775(4) 0.9955(3) 0.6111(3) 0.0284(10) Uani 1 1 d . . . . .
H40 H -0.0868 0.9858 0.5635 0.034 Uiso 1 1 calc R U . . .
C41 C -0.1633(4) 1.0292(3) 0.6679(3) 0.0336(12) Uani 1 1 d . . . . .
H41 H -0.2308 1.0419 0.6586 0.040 Uiso 1 1 calc R U . . .
C42 C -0.1536(4) 1.0447(3) 0.7377(3) 0.0318(11) Uani 1 1 d . . . . .
H42 H -0.2130 1.0678 0.7765 0.038 Uiso 1 1 calc R U . . .
C43 C 0.9332(4) 0.7234(3) -0.1789(3) 0.0207(9) Uani 1 1 d . . . . .
C44 C 0.8739(3) 0.7389(3) -0.2394(2) 0.0183(8) Uani 1 1 d . . . . .
C45 C 0.8670(4) 0.8105(3) -0.2831(3) 0.0236(9) Uani 1 1 d . . . . .
H45 H 0.8976 0.8521 -0.2742 0.028 Uiso 1 1 calc R U . . .
C46 C 0.8150(4) 0.8197(3) -0.3396(3) 0.0255(10) Uani 1 1 d . . . . .
H46 H 0.8092 0.8678 -0.3701 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7712(4) 0.7580(3) -0.3512(2) 0.0222(9) Uani 1 1 d . . . . .
H47 H 0.7357 0.7631 -0.3900 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7800(4) 0.6887(3) -0.3055(2) 0.0213(9) Uani 1 1 d . . . . .
H48 H 0.7494 0.6467 -0.3134 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7816(4) 0.5878(3) -0.0146(2) 0.0197(9) Uani 1 1 d . . . . .
C50 C 0.7378(4) 0.6211(3) 0.0581(2) 0.0204(9) Uani 1 1 d . . . . .
H50 H 0.7652 0.5971 0.0994 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6556(4) 0.6879(3) 0.0687(2) 0.0209(9) Uani 1 1 d . . . . .
C52 C 0.6082(4) 0.7213(3) 0.1470(3) 0.0286(11) Uani 1 1 d . . . . .
C53 C 0.6153(4) 0.7237(3) 0.0062(2) 0.0204(9) Uani 1 1 d . . . . .
C54 C 0.6653(4) 0.6901(3) -0.0657(2) 0.0192(8) Uani 1 1 d . . . . .
C55 C 0.6218(4) 0.7206(3) -0.1270(3) 0.0216(9) Uani 1 1 d . . . . .
H55 H 0.6535 0.6969 -0.1753 0.026 Uiso 1 1 calc R U . . .
C56 C 0.5347(4) 0.7837(3) -0.1181(3) 0.0271(10) Uani 1 1 d . . . . .
H56 H 0.5074 0.8043 -0.1603 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4857(4) 0.8182(3) -0.0471(3) 0.0321(11) Uani 1 1 d . . . . .
H57 H 0.4254 0.8621 -0.0414 0.038 Uiso 1 1 calc R U . . .
C58 C 0.5242(4) 0.7891(3) 0.0141(3) 0.0294(11) Uani 1 1 d . . . . .
H58 H 0.4900 0.8125 0.0621 0.035 Uiso 1 1 calc R U . . .
C59 C 0.8983(3) 0.4866(2) -0.1024(2) 0.0161(8) Uani 1 1 d . . . . .
C60 C 0.8582(4) 0.5123(3) -0.0293(2) 0.0183(8) Uani 1 1 d . . . . .
C61 C 0.9778(4) 0.3769(3) -0.0322(3) 0.0204(9) Uani 1 1 d . . . . .
C62 C 0.9677(4) 0.4068(3) -0.1053(3) 0.0201(9) Uani 1 1 d . . . . .
C63 C 1.0218(4) 0.3561(3) -0.1669(3) 0.0241(9) Uani 1 1 d . . . . .
H63 H 1.0148 0.3735 -0.2162 0.029 Uiso 1 1 calc R U . . .
C64 C 1.0853(4) 0.2810(3) -0.1562(3) 0.0273(10) Uani 1 1 d . . . . .
H64 H 1.1225 0.2474 -0.1983 0.033 Uiso 1 1 calc R U . . .
C65 C 1.0952(4) 0.2541(3) -0.0840(3) 0.0284(10) Uani 1 1 d . . . . .
H65 H 1.1397 0.2025 -0.0779 0.034 Uiso 1 1 calc R U . . .
C66 C 1.0417(4) 0.3008(3) -0.0212(3) 0.0249(10) Uani 1 1 d . . . . .
H66 H 1.0482 0.2819 0.0279 0.030 Uiso 1 1 calc R U . . .
C67 C 0.9173(4) 0.4809(3) -0.3122(3) 0.0206(9) Uani 1 1 d . . . . .
C68 C 0.9749(4) 0.4440(3) -0.3822(2) 0.0225(9) Uani 1 1 d . . . . .
H68 H 0.9409 0.4217 -0.4115 0.027 Uiso 1 1 calc R U . . .
C69 C 1.0786(4) 0.4407(3) -0.4071(2) 0.0218(9) Uani 1 1 d . . . . .
C70 C 1.1366(4) 0.4041(3) -0.4832(3) 0.0279(10) Uani 1 1 d . . . . .
C71 C 1.1305(4) 0.4711(3) -0.3618(2) 0.0215(9) Uani 1 1 d . . . . .
C72 C 1.0696(4) 0.5086(3) -0.2921(2) 0.0192(8) Uani 1 1 d . . . . .
C73 C 1.1194(4) 0.5346(3) -0.2442(3) 0.0246(9) Uani 1 1 d . . . . .
H73 H 1.0791 0.5588 -0.1975 0.029 Uiso 1 1 calc R U . . .
C74 C 1.2256(4) 0.5252(3) -0.2641(3) 0.0290(10) Uani 1 1 d . . . . .
H74 H 1.2583 0.5429 -0.2309 0.035 Uiso 1 1 calc R U . . .
C75 C 1.2870(4) 0.4897(3) -0.3333(3) 0.0313(11) Uani 1 1 d . . . . .
H75 H 1.3605 0.4842 -0.3468 0.038 Uiso 1 1 calc R U . . .
C76 C 1.2406(4) 0.4634(3) -0.3805(3) 0.0257(10) Uani 1 1 d . . . . .
H76 H 1.2824 0.4394 -0.4270 0.031 Uiso 1 1 calc R U . . .
C77 C 0.7654(4) 0.5166(2) -0.2085(2) 0.0192(8) Uani 1 1 d . . . . .
C78 C 0.8113(4) 0.4811(3) -0.2790(3) 0.0212(9) Uani 1 1 d . . . . .
C79 C 0.6301(4) 0.4671(3) -0.2352(3) 0.0226(9) Uani 1 1 d . . . . .
C80 C 0.6598(4) 0.5064(2) -0.1820(2) 0.0190(8) Uani 1 1 d . . . . .
C81 C 0.5870(4) 0.5287(3) -0.1132(3) 0.0210(9) Uani 1 1 d . . . . .
H81 H 0.6054 0.5533 -0.0757 0.025 Uiso 1 1 calc R U . . .
C82 C 0.4874(4) 0.5148(3) -0.0999(3) 0.0244(9) Uani 1 1 d . . . . .
H82 H 0.4382 0.5298 -0.0531 0.029 Uiso 1 1 calc R U . . .
C83 C 0.4589(4) 0.4792(3) -0.1545(3) 0.0254(10) Uani 1 1 d . . . . .
H83 H 0.3899 0.4719 -0.1448 0.030 Uiso 1 1 calc R U . . .
C84 C 0.5295(4) 0.4544(3) -0.2224(3) 0.0256(10) Uani 1 1 d . . . . .
H84 H 0.5103 0.4295 -0.2593 0.031 Uiso 1 1 calc R U . . .
O1 O 0.4367(3) 0.84618(19) 0.64662(17) 0.0203(6) Uani 1 1 d . . . . .
O2 O 0.5461(3) 0.7331(2) 0.6768(2) 0.0308(8) Uani 1 1 d . . . . .
O3 O 0.9424(3) 0.65173(19) -0.14796(18) 0.0219(6) Uani 1 1 d . . . . .
O4 O 0.9699(3) 0.7772(2) -0.1637(2) 0.0293(8) Uani 1 1 d . . . . .
F1 F 0.4123(3) 0.81852(19) 0.30426(16) 0.0354(7) Uani 1 1 d . . . . .
F2 F 0.2774(3) 0.76738(19) 0.32874(18) 0.0359(7) Uani 1 1 d . . . . .
F3 F 0.4205(3) 0.69787(18) 0.35408(18) 0.0368(7) Uani 1 1 d . . . . .
F4 F 0.1604(3) 1.0689(2) 1.03727(17) 0.0400(8) Uani 1 1 d . . . . .
F5 F 0.2938(3) 1.12002(19) 0.99864(17) 0.0366(7) Uani 1 1 d . . . . .
F6 F 0.3143(3) 0.9944(2) 1.03550(17) 0.0423(8) Uani 1 1 d . . . . .
F7 F 0.6208(3) 0.79638(18) 0.15207(17) 0.0391(8) Uani 1 1 d . . . . .
F8 F 0.6516(3) 0.67423(18) 0.19849(16) 0.0353(7) Uani 1 1 d . . . . .
F9 F 0.5051(3) 0.72508(19) 0.16973(17) 0.0373(7) Uani 1 1 d . . . . .
F10 F 1.1871(3) 0.4552(2) -0.52926(16) 0.0356(7) Uani 1 1 d . . . . .
F11 F 1.0717(2) 0.38626(19) -0.51970(16) 0.0333(7) Uani 1 1 d . . . . .
F12 F 1.2079(3) 0.3352(2) -0.47755(17) 0.0374(7) Uani 1 1 d . . . . .
S1 S 0.39063(9) 1.05373(6) 0.46357(6) 0.0185(2) Uani 1 1 d . . . . .
S2 S -0.02201(10) 1.04283(8) 0.83221(7) 0.0284(3) Uani 1 1 d . . . . .
S3 S 0.90223(9) 0.44489(6) 0.03891(6) 0.0202(2) Uani 1 1 d . . . . .
S4 S 0.73150(10) 0.43908(7) -0.31552(7) 0.0246(2) Uani 1 1 d . . . . .
Ir1 Ir 0.28109(2) 0.91959(2) 0.67801(2) 0.01585(5) Uani 1 1 d . . . . .
Ir2 Ir 0.85534(2) 0.57454(2) -0.17611(2) 0.01586(5) Uani 1 1 d . . . . .
N1 N 0.2758(3) 0.8134(2) 0.7505(2) 0.0183(7) Uani 1 1 d . . . . .
N2 N 0.2735(3) 0.8730(2) 0.5779(2) 0.0175(7) Uani 1 1 d . . . . .
N3 N 0.2904(3) 0.9718(2) 0.77347(19) 0.0173(7) Uani 1 1 d . . . . .
N4 N 0.8306(3) 0.6790(2) -0.25009(19) 0.0161(7) Uani 1 1 d . . . . .
N5 N 0.7511(3) 0.6236(2) -0.0763(2) 0.0162(7) Uani 1 1 d . . . . .
N6 N 0.9622(3) 0.5166(2) -0.2706(2) 0.0179(7) Uani 1 1 d . . . . .
C2S C -0.0774(6) 0.8148(5) 0.3824(6) 0.082(4) Uani 0.971(6) 1 d . . P . .
H2S1 H -0.1369 0.7889 0.3901 0.099 Uiso 0.971(6) 1 calc R U P . .
H2S2 H -0.0988 0.8708 0.3625 0.099 Uiso 0.971(6) 1 calc R U P . .
Cl4 Cl 0.0293(2) 0.76001(14) 0.31717(12) 0.0836(10) Uani 0.971(6) 1 d . . P . .
Cl5 Cl -0.0478(3) 0.81884(16) 0.46853(12) 0.0948(11) Uani 0.971(6) 1 d . . P .
.
C3S C 0.5437(5) 0.5840(4) 0.6004(4) 0.0323(14) Uani 0.842(4) 1 d . . P . .
H3S1 H 0.5229 0.5799 0.6562 0.039 Uiso 0.842(4) 1 calc R U P . .
H3S2 H 0.6058 0.6074 0.5858 0.039 Uiso 0.842(4) 1 calc R U P . .
Cl6 Cl 0.44126(14) 0.64881(9) 0.56839(11) 0.0397(5) Uani 0.842(4) 1 d . . P . .
Cl7 Cl 0.57676(12) 0.48576(9) 0.56256(9) 0.0314(4) Uani 0.842(4) 1 d . . P . .


_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
Cl1 C1S 1.780(8) . ?
C1S Cl2B 1.747(13) . ?
C1S Cl2D 1.778(14) . ?
C1S Cl2C 1.814(14) . ?
C1S Cl2A 1.824(13) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1 O2 1.223(6) . ?
C1 O1 1.287(5) . ?
C1 C2 1.512(7) . ?
C2 N1 1.358(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 N1 1.352(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.349(5) . ?
C7 C8 1.417(6) . ?
C7 C18 1.426(6) . ?
C8 C9 1.364(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.426(6) . ?
C9 C10 1.517(6) . ?
C10 F1 1.335(6) . ?
C10 F2 1.343(6) . ?
C10 F3 1.343(6) . ?
C11 C16 1.417(6) . ?
C11 C12 1.418(6) . ?
C12 N2 1.390(6) . ?
C12 C13 1.407(6) . ?
C13 C14 1.371(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.355(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.369(6) . ?
C17 C20 1.450(6) . ?
C17 Ir1 1.995(4) . ?
C18 S1 1.750(4) . ?
C19 C24 1.394(6) . ?
C19 C20 1.418(6) . ?
C19 S1 1.745(4) . ?
C20 C21 1.410(6) . ?
C21 C22 1.375(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N3 1.358(6) . ?
C25 C26 1.414(6) . ?
C25 C36 1.436(7) . ?
C26 C27 1.366(7) . ?
C26 H26 0.9500 . ?
C27 C29 1.418(7) . ?
C27 C28 1.522(6) . ?
C28 F4 1.323(7) . ?
C28 F5 1.341(6) . ?
C28 F6 1.345(6) . ?
C29 C34 1.416(7) . ?
C29 C30 1.429(6) . ?
C30 N3 1.392(6) . ?
C30 C31 1.407(7) . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(6) . ?
C35 C38 1.460(6) . ?
C35 Ir1 1.963(4) . ?
C36 S2 1.738(5) . ?
C37 C38 1.398(7) . ?
C37 C42 1.406(7) . ?
C37 S2 1.745(5) . ?
C38 C39 1.407(7) . ?
C39 C40 1.385(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O4 1.228(6) . ?
C43 O3 1.290(5) . ?
C43 C44 1.510(6) . ?
C44 N4 1.348(6) . ?
C44 C45 1.395(6) . ?
C45 C46 1.381(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 N4 1.351(6) . ?
C48 H48 0.9500 . ?
C49 N5 1.354(5) . ?
C49 C50 1.412(6) . ?
C49 C60 1.430(6) . ?
C50 C51 1.365(6) . ?
C50 H50 0.9500 . ?
C51 C53 1.426(6) . ?
C51 C52 1.506(6) . ?
C52 F7 1.341(6) . ?
C52 F9 1.344(7) . ?
C52 F8 1.347(6) . ?
C53 C54 1.410(6) . ?
C53 C58 1.428(7) . ?
C54 N5 1.391(6) . ?
C54 C55 1.409(6) . ?
C55 C56 1.370(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.372(6) . ?
C59 C62 1.441(6) . ?
C59 Ir2 2.010(4) . ?
C60 S3 1.745(4) . ?
C61 C66 1.398(6) . ?
C61 C62 1.423(6) . ?
C61 S3 1.745(5) . ?
C62 C63 1.403(6) . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 N6 1.356(6) . ?
C67 C78 1.413(7) . ?
C67 C68 1.420(6) . ?
C68 C69 1.356(7) . ?
C68 H68 0.9500 . ?
C69 C71 1.424(7) . ?
C69 C70 1.509(6) . ?
C70 F12 1.336(6) . ?
C70 F11 1.345(6) . ?
C70 F10 1.348(6) . ?
C71 C76 1.424(7) . ?
C71 C72 1.429(6) . ?
C72 N6 1.388(6) . ?
C72 C73 1.400(6) . ?
C73 C74 1.370(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.410(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.362(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.394(6) . ?
C77 C80 1.444(6) . ?
C77 Ir2 1.980(5) . ?
C78 S4 1.732(5) . ?
C79 C84 1.399(7) . ?
C79 C80 1.420(6) . ?
C79 S4 1.739(5) . ?
C80 C81 1.398(6) . ?
C81 C82 1.393(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.394(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.382(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O1 Ir1 2.131(3) . ?
O3 Ir2 2.149(3) . ?
Ir1 N3 2.076(3) . ?
Ir1 N2 2.097(4) . ?
Ir1 N1 2.154(3) . ?
Ir2 N6 2.082(4) . ?
Ir2 N5 2.088(4) . ?
Ir2 N4 2.154(3) . ?
C2S Cl4 1.734(11) . ?
C2S Cl5 1.743(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6 1.750(6) . ?
C3S Cl7 1.766(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

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
Cl2B C1S Cl1 113.6(9) . . ?
Cl2D C1S Cl1 104.3(9) . . ?
Cl1 C1S Cl2C 111.4(7) . . ?
Cl1 C1S Cl2A 110.2(9) . . ?
Cl1 C1S H1S1 109.6 . . ?
Cl2A C1S H1S1 109.6 . . ?
Cl1 C1S H1S2 109.6 . . ?
Cl2A C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
O2 C1 O1 126.7(5) . . ?
O2 C1 C2 118.0(4) . . ?
O1 C1 C2 115.3(4) . . ?
N1 C2 C3 122.0(4) . . ?
N1 C2 C1 115.4(4) . . ?
C3 C2 C1 122.6(4) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 122.4(5) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N2 C7 C8 121.8(4) . . ?
N2 C7 C18 114.3(4) . . ?
C8 C7 C18 123.9(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C11 119.5(4) . . ?
C8 C9 C10 118.1(4) . . ?
C11 C9 C10 122.4(4) . . ?
F1 C10 F2 107.2(4) . . ?
F1 C10 F3 107.6(4) . . ?
F2 C10 F3 106.9(4) . . ?
F1 C10 C9 112.3(4) . . ?
F2 C10 C9 111.5(4) . . ?
F3 C10 C9 111.1(4) . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 C9 122.8(4) . . ?
C12 C11 C9 118.3(4) . . ?
N2 C12 C13 119.6(4) . . ?
N2 C12 C11 121.1(4) . . ?
C13 C12 C11 119.2(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C20 109.3(4) . . ?
C18 C17 Ir1 112.2(3) . . ?
C20 C17 Ir1 137.9(3) . . ?
C17 C18 C7 118.4(4) . . ?
C17 C18 S1 116.3(3) . . ?
C7 C18 S1 125.2(3) . . ?
C24 C19 C20 122.7(4) . . ?
C24 C19 S1 125.0(3) . . ?
C20 C19 S1 112.3(3) . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 C17 129.4(4) . . ?
C19 C20 C17 112.8(4) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 118.0(4) . . ?
C23 C24 H24 121.0 . . ?
C19 C24 H24 121.0 . . ?
N3 C25 C26 121.9(4) . . ?
N3 C25 C36 113.5(4) . . ?
C26 C25 C36 124.6(5) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C29 120.2(4) . . ?
C26 C27 C28 118.2(5) . . ?
C29 C27 C28 121.6(5) . . ?
F4 C28 F5 106.9(4) . . ?
F4 C28 F6 107.9(4) . . ?
F5 C28 F6 106.7(4) . . ?
F4 C28 C27 112.7(4) . . ?
F5 C28 C27 111.6(4) . . ?
F6 C28 C27 110.9(4) . . ?
C34 C29 C27 124.0(4) . . ?
C34 C29 C30 118.3(4) . . ?
C27 C29 C30 117.7(4) . . ?
N3 C30 C31 119.2(4) . . ?
N3 C30 C29 121.4(4) . . ?
C31 C30 C29 119.3(4) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 C38 107.7(4) . . ?
C36 C35 Ir1 113.7(3) . . ?
C38 C35 Ir1 138.1(3) . . ?
C35 C36 C25 116.8(4) . . ?
C35 C36 S2 116.8(4) . . ?
C25 C36 S2 126.2(3) . . ?
C38 C37 C42 122.2(5) . . ?
C38 C37 S2 112.7(4) . . ?
C42 C37 S2 125.1(4) . . ?
C37 C38 C39 118.2(4) . . ?
C37 C38 C35 113.6(4) . . ?
C39 C38 C35 128.1(4) . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 121.7(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 117.6(5) . . ?
C41 C42 H42 121.2 . . ?
C37 C42 H42 121.2 . . ?
O4 C43 O3 125.3(4) . . ?
O4 C43 C44 119.5(4) . . ?
O3 C43 C44 115.2(4) . . ?
N4 C44 C45 122.2(4) . . ?
N4 C44 C43 116.3(4) . . ?
C45 C44 C43 121.5(4) . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 119.3(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
N4 C48 C47 122.1(4) . . ?
N4 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
N5 C49 C50 122.3(4) . . ?
N5 C49 C60 114.1(4) . . ?
C50 C49 C60 123.5(4) . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C53 119.8(4) . . ?
C50 C51 C52 118.8(4) . . ?
C53 C51 C52 121.4(4) . . ?
F7 C52 F9 107.4(4) . . ?
F7 C52 F8 106.8(4) . . ?
F9 C52 F8 106.2(4) . . ?
F7 C52 C51 112.4(4) . . ?
F9 C52 C51 112.0(4) . . ?
F8 C52 C51 111.6(4) . . ?
C54 C53 C51 118.2(4) . . ?
C54 C53 C58 118.9(4) . . ?
C51 C53 C58 122.9(4) . . ?
N5 C54 C55 119.2(4) . . ?
N5 C54 C53 121.6(4) . . ?
C55 C54 C53 118.9(4) . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 120.3(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 120.3(5) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C53 120.5(5) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C60 C59 C62 110.7(4) . . ?
C60 C59 Ir2 111.5(3) . . ?
C62 C59 Ir2 137.4(3) . . ?
C59 C60 C49 118.8(4) . . ?
C59 C60 S3 115.4(3) . . ?
C49 C60 S3 125.7(3) . . ?
C66 C61 C62 122.0(4) . . ?
C66 C61 S3 125.4(4) . . ?
C62 C61 S3 112.6(3) . . ?
C63 C62 C61 117.8(4) . . ?
C63 C62 C59 130.3(4) . . ?
C61 C62 C59 111.8(4) . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.5(5) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 121.6(4) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C61 117.8(4) . . ?
C65 C66 H66 121.1 . . ?
C61 C66 H66 121.1 . . ?
N6 C67 C78 114.7(4) . . ?
N6 C67 C68 121.6(4) . . ?
C78 C67 C68 123.6(4) . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C71 120.1(4) . . ?
C68 C69 C70 118.5(4) . . ?
C71 C69 C70 121.5(4) . . ?
F12 C70 F11 107.0(4) . . ?
F12 C70 F10 107.1(4) . . ?
F11 C70 F10 106.1(4) . . ?
F12 C70 C69 112.2(4) . . ?
F11 C70 C69 111.9(4) . . ?
F10 C70 C69 112.0(4) . . ?
C69 C71 C76 123.6(4) . . ?
C69 C71 C72 118.3(4) . . ?
C76 C71 C72 118.0(4) . . ?
N6 C72 C73 120.0(4) . . ?
N6 C72 C71 120.4(4) . . ?
C73 C72 C71 119.6(4) . . ?
C74 C73 C72 120.5(5) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 120.9(5) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C76 C75 C74 119.7(5) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 121.3(5) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C78 C77 C80 109.5(4) . . ?
C78 C77 Ir2 113.1(3) . . ?
C80 C77 Ir2 137.2(3) . . ?
C77 C78 C67 117.6(4) . . ?
C77 C78 S4 115.5(4) . . ?
C67 C78 S4 126.8(4) . . ?
C84 C79 C80 122.1(4) . . ?
C84 C79 S4 125.6(4) . . ?
C80 C79 S4 112.3(3) . . ?
C81 C80 C79 118.2(4) . . ?
C81 C80 C77 129.2(4) . . ?
C79 C80 C77 112.7(4) . . ?
C82 C81 C80 119.6(4) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 121.0(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 121.1(4) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C79 117.9(4) . . ?
C83 C84 H84 121.0 . . ?
C79 C84 H84 121.0 . . ?
C1 O1 Ir1 118.2(3) . . ?
C43 O3 Ir2 117.3(3) . . ?
C19 S1 C18 89.2(2) . . ?
C36 S2 C37 89.2(2) . . ?
C61 S3 C60 89.5(2) . . ?
C78 S4 C79 90.1(2) . . ?
C35 Ir1 C17 95.29(17) . . ?
C35 Ir1 N3 80.27(17) . . ?
C17 Ir1 N3 96.49(16) . . ?
C35 Ir1 N2 99.79(17) . . ?
C17 Ir1 N2 80.12(16) . . ?
N3 Ir1 N2 176.61(13) . . ?
C35 Ir1 O1 172.28(14) . . ?
C17 Ir1 O1 92.43(15) . . ?
N3 Ir1 O1 98.77(14) . . ?
N2 Ir1 O1 81.64(14) . . ?
C35 Ir1 N1 96.03(16) . . ?
C17 Ir1 N1 168.53(16) . . ?
N3 Ir1 N1 83.63(14) . . ?
N2 Ir1 N1 99.72(14) . . ?
O1 Ir1 N1 76.25(13) . . ?
C77 Ir2 C59 94.42(17) . . ?
C77 Ir2 N6 80.56(17) . . ?
C59 Ir2 N6 94.94(16) . . ?
C77 Ir2 N5 98.76(16) . . ?
C59 Ir2 N5 80.43(16) . . ?
N6 Ir2 N5 175.27(13) . . ?
C77 Ir2 O3 172.32(14) . . ?
C59 Ir2 O3 92.99(15) . . ?
N6 Ir2 O3 100.85(14) . . ?
N5 Ir2 O3 80.45(13) . . ?
C77 Ir2 N4 96.32(16) . . ?
C59 Ir2 N4 169.19(16) . . ?
N6 Ir2 N4 85.64(14) . . ?
N5 Ir2 N4 99.09(14) . . ?
O3 Ir2 N4 76.33(13) . . ?
C6 N1 C2 118.3(4) . . ?
C6 N1 Ir1 126.9(3) . . ?
C2 N1 Ir1 114.5(3) . . ?
C7 N2 C12 118.8(4) . . ?
C7 N2 Ir1 111.3(3) . . ?
C12 N2 Ir1 129.4(3) . . ?
C25 N3 C30 118.3(4) . . ?
C25 N3 Ir1 113.1(3) . . ?
C30 N3 Ir1 128.5(3) . . ?
C44 N4 C48 118.5(4) . . ?
C44 N4 Ir2 114.4(3) . . ?
C48 N4 Ir2 127.1(3) . . ?
C49 N5 C54 118.2(4) . . ?
C49 N5 Ir2 111.6(3) . . ?
C54 N5 Ir2 129.9(3) . . ?
C67 N6 C72 119.3(4) . . ?
C67 N6 Ir2 112.8(3) . . ?
C72 N6 Ir2 127.9(3) . . ?
Cl4 C2S Cl5 111.1(4) . . ?
Cl4 C2S H2S1 109.4 . . ?
Cl5 C2S H2S1 109.4 . . ?
Cl4 C2S H2S2 109.4 . . ?
Cl5 C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl6 C3S Cl7 111.7(4) . . ?
Cl6 C3S H3S1 109.3 . . ?
Cl7 C3S H3S1 109.3 . . ?
Cl6 C3S H3S2 109.3 . . ?
Cl7 C3S H3S2 109.3 . . ?
H3S1 C3S H3S2 107.9 . . ?

_refine_diff_density_max         2.145
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.143

_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1892788'
loop_
_audit_author_name
_audit_author_address
'Wanuk Choi'
;POSTECH
South Korea
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            C24
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H34 Cl5.75 Ir N3 O2 S2'
_chemical_formula_weight         1217.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0069 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1490 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.3510 8.0090 '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                   10.7047(16)
_cell_length_b                   31.696(5)
_cell_length_c                   14.247(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.417(4)
_cell_angle_gamma                90
_cell_volume                     4803.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.2625
_cell_measurement_theta_max      30.472

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             2407
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.098
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KAPPA APEX2 QUAZAR Mo, Bruker'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121872
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         30.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14825
_reflns_number_gt                13269
_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       'APEX2 v2011 .2-0 (Bruker)'
_computing_cell_refinement       'SAINT V8.34A (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0238P)²+12.0696P] 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         14825
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
C1S C 0.3064(4) 0.18931(14) 0.0135(3) 0.0372(9) Uani 0.959(2) 1 d . . P . .
H1S H 0.3950 0.1814 0.0367 0.045 Uiso 0.959(2) 1 calc R U P . .
Cl1 Cl 0.30633(11) 0.24015(4) -0.03449(10) 0.0526(3) Uani 0.959(2) 1 d . . P .
.
Cl2 Cl 0.21448(11) 0.18607(5) 0.10904(8) 0.0595(4) Uani 0.959(2) 1 d . . P . .
Cl3 Cl 0.24731(10) 0.15241(3) -0.07384(7) 0.0402(3) Uani 0.959(2) 1 d . . P . .
C2S C 0.0875(3) 0.18436(11) 0.5776(2) 0.0245(6) Uani 0.978(2) 1 d . . P . .
H2S H 0.0453 0.2121 0.5636 0.029 Uiso 0.978(2) 1 calc R U P . .
Cl4 Cl -0.01904(9) 0.14346(3) 0.54047(6) 0.0370(2) Uani 0.978(2) 1 d . . P . .
Cl5 Cl 0.21983(8) 0.18106(3) 0.51511(7) 0.0398(3) Uani 0.978(2) 1 d . . P . .
Cl6 Cl 0.13258(11) 0.18062(3) 0.70016(6) 0.0441(3) Uani 0.978(2) 1 d . . P . .
C1 C 0.8846(3) 0.14232(9) 0.2897(2) 0.0196(5) Uani 1 1 d . . . . .
H1 H 0.8943 0.1175 0.3273 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9847(3) 0.17058(10) 0.2918(2) 0.0250(6) Uani 1 1 d . . . . .
H2 H 1.0622 0.1647 0.3287 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9691(3) 0.20741(10) 0.2389(2) 0.0273(7) Uani 1 1 d . . . . .
H3 H 1.0358 0.2272 0.2393 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8546(3) 0.21491(10) 0.1855(2) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.8415 0.2402 0.1498 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7597(3) 0.18516(9) 0.18497(19) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.6330(3) 0.19111(9) 0.12792(19) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.6583(2) 0.10810(8) 0.43223(17) 0.0128(4) Uani 1 1 d . . . . .
C8 C 0.6672(3) 0.12012(9) 0.52826(19) 0.0163(5) Uani 1 1 d . . . . .
H8 H 0.7086 0.1020 0.5750 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6174(3) 0.15738(9) 0.55499(18) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.6252(3) 0.16875(9) 0.65686(19) 0.0201(6) Uani 1 1 d . . . . .
C11 C 0.7403(3) 0.16665(10) 0.7129(2) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.8139 0.1589 0.6855 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7478(4) 0.17587(11) 0.8090(2) 0.0401(10) Uani 1 1 d . . . . .
H12 H 0.8267 0.1747 0.8467 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6408(5) 0.18681(11) 0.8498(2) 0.0440(11) Uani 1 1 d . . . . .
H13 H 0.6462 0.1930 0.9154 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5265(4) 0.18864(11) 0.7950(3) 0.0394(10) Uani 1 1 d . . . . .
H14 H 0.4531 0.1962 0.8230 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5177(4) 0.17951(10) 0.6985(2) 0.0276(7) Uani 1 1 d . . . . .
H15 H 0.4385 0.1806 0.6613 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5545(3) 0.18354(9) 0.48273(19) 0.0162(5) Uani 1 1 d . . . . .
C17 C 0.5404(3) 0.16882(9) 0.38750(19) 0.0157(5) Uani 1 1 d . . . . .
C18 C 0.4650(3) 0.19231(10) 0.3184(2) 0.0220(6) Uani 1 1 d . . . . .
H18 H 0.4487 0.1816 0.2559 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4151(3) 0.23049(11) 0.3407(2) 0.0293(7) Uani 1 1 d . . . . .
H19 H 0.3639 0.2458 0.2937 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4393(3) 0.24708(11) 0.4325(2) 0.0282(7) Uani 1 1 d . . . . .
H20 H 0.4089 0.2743 0.4464 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5067(3) 0.22388(10) 0.5019(2) 0.0222(6) Uani 1 1 d . . . . .
H21 H 0.5217 0.2351 0.5640 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6924(2) 0.06193(8) 0.30305(17) 0.0130(5) Uani 1 1 d . . . . .
C23 C 0.7088(2) 0.06987(8) 0.39856(18) 0.0138(5) Uani 1 1 d . . . . .
C24 C 0.8182(3) 0.00423(9) 0.36589(19) 0.0153(5) Uani 1 1 d . . . . .
C25 C 0.7550(2) 0.02293(8) 0.28349(18) 0.0144(5) Uani 1 1 d . . . . .
C26 C 0.7636(3) 0.00244(9) 0.19647(19) 0.0165(5) Uani 1 1 d . . . . .
H26 H 0.7202 0.0135 0.1400 0.020 Uiso 1 1 calc R U . . .
C27 C 0.8353(3) -0.03379(9) 0.1934(2) 0.0201(5) Uani 1 1 d . . . . .
H27 H 0.8420 -0.0471 0.1344 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8980(3) -0.05118(9) 0.2760(2) 0.0213(6) Uani 1 1 d . . . . .
H28 H 0.9468 -0.0761 0.2723 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8896(3) -0.03247(9) 0.3630(2) 0.0181(5) Uani 1 1 d . . . . .
H29 H 0.9314 -0.0443 0.4192 0.022 Uiso 1 1 calc R U . . .
C30 C 0.5037(3) 0.07227(8) 0.04935(18) 0.0145(5) Uani 1 1 d . . . . .
C31 C 0.4798(3) 0.06348(9) -0.04810(18) 0.0163(5) Uani 1 1 d . . . . .
H31 H 0.3977 0.0551 -0.0737 0.020 Uiso 1 1 calc R U . . .
C32 C 0.5730(3) 0.06681(8) -0.10670(18) 0.0154(5) Uani 1 1 d . . . . .
C33 C 0.5407(3) 0.05967(9) -0.20954(18) 0.0172(5) Uani 1 1 d . . . . .
C34 C 0.4394(3) 0.08135(9) -0.25788(19) 0.0190(5) Uani 1 1 d . . . . .
H34 H 0.3931 0.1010 -0.2250 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4060(3) 0.07435(10) -0.3539(2) 0.0225(6) Uani 1 1 d . . . . .
H35 H 0.3382 0.0897 -0.3865 0.027 Uiso 1 1 calc R U . . .
C36 C 0.4707(3) 0.04529(10) -0.4021(2) 0.0253(6) Uani 1 1 d . . . . .
H36 H 0.4476 0.0406 -0.4676 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5693(3) 0.02303(10) -0.3545(2) 0.0260(7) Uani 1 1 d . . . . .
H37 H 0.6126 0.0025 -0.3871 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6055(3) 0.03046(9) -0.2595(2) 0.0227(6) Uani 1 1 d . . . . .
H38 H 0.6750 0.0156 -0.2280 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6966(3) 0.07722(9) -0.06455(18) 0.0161(5) Uani 1 1 d . . . . .
C40 C 0.7168(3) 0.08477(8) 0.03452(18) 0.0148(5) Uani 1 1 d . . . . .
C41 C 0.8399(3) 0.09225(10) 0.0774(2) 0.0192(5) Uani 1 1 d . . . . .
H41 H 0.8547 0.0950 0.1441 0.023 Uiso 1 1 calc R U . . .
C42 C 0.9388(3) 0.09556(10) 0.0239(2) 0.0235(6) Uani 1 1 d . . . . .
H42 H 1.0211 0.1011 0.0537 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9185(3) 0.09080(11) -0.0746(2) 0.0256(6) Uani 1 1 d . . . . .
H43 H 0.9863 0.0943 -0.1115 0.031 Uiso 1 1 calc R U . . .
C44 C 0.8013(3) 0.08109(10) -0.1174(2) 0.0213(6) Uani 1 1 d . . . . .
H44 H 0.7895 0.0768 -0.1838 0.026 Uiso 1 1 calc R U . . .
C45 C 0.4411(2) 0.08258(8) 0.20559(18) 0.0134(5) Uani 1 1 d . . . . .
C46 C 0.4099(2) 0.07001(9) 0.11351(18) 0.0149(5) Uani 1 1 d . . . . .
C47 C 0.2278(3) 0.06051(9) 0.20283(19) 0.0161(5) Uani 1 1 d . . . . .
C48 C 0.3337(2) 0.07744(8) 0.25853(18) 0.0144(5) Uani 1 1 d . . . . .
C49 C 0.3228(3) 0.08563(9) 0.35472(19) 0.0167(5) Uani 1 1 d . . . . .
H49 H 0.3916 0.0975 0.3937 0.020 Uiso 1 1 calc R U . . .
C50 C 0.2131(3) 0.07647(9) 0.3922(2) 0.0206(6) Uani 1 1 d . . . . .
H50 H 0.2068 0.0823 0.4570 0.025 Uiso 1 1 calc R U . . .
C51 C 0.1099(3) 0.05857(10) 0.3359(2) 0.0212(6) Uani 1 1 d . . . . .
H51 H 0.0353 0.0520 0.3632 0.025 Uiso 1 1 calc R U . . .
C52 C 0.1165(3) 0.05058(9) 0.2409(2) 0.0195(5) Uani 1 1 d . . . . .
H52 H 0.0471 0.0386 0.2025 0.023 Uiso 1 1 calc R U . . .
N1 N 0.7750(2) 0.14911(7) 0.23623(15) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.5969(2) 0.13185(7) 0.36253(15) 0.0128(4) Uani 1 1 d . . . . .
N3 N 0.6183(2) 0.08412(7) 0.09042(15) 0.0134(4) Uani 1 1 d . . . . .
O1 O 0.55066(19) 0.16260(6) 0.13935(13) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.6157(2) 0.22187(7) 0.07563(16) 0.0273(5) Uani 1 1 d . . . . .
S1 S 0.25687(6) 0.05118(2) 0.08665(5) 0.01772(13) Uani 1 1 d . . . . .
S2 S 0.79797(6) 0.03274(2) 0.46761(4) 0.01583(12) Uani 1 1 d . . . . .
Ir1 Ir 0.61197(2) 0.10923(2) 0.22638(2) 0.01238(3) 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
C1S Cl1 1.750(5) . ?
C1S Cl2 1.770(4) . ?
C1S Cl3 1.772(4) . ?
C1S H1S 1.0000 . ?
C2S Cl5 1.758(3) . ?
C2S Cl6 1.763(3) . ?
C2S Cl4 1.768(3) . ?
C2S H2S 1.0000 . ?
C1 N1 1.343(4) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(4) . ?
C5 C6 1.513(4) . ?
C6 O2 1.228(3) . ?
C6 O1 1.286(4) . ?
C7 N2 1.356(3) . ?
C7 C8 1.413(4) . ?
C7 C23 1.431(4) . ?
C8 C9 1.367(4) . ?
C8 H8 0.9500 . ?
C9 C16 1.431(4) . ?
C9 C10 1.489(4) . ?
C10 C11 1.393(5) . ?
C10 C15 1.394(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.415(4) . ?
C16 C17 1.427(4) . ?
C17 N2 1.383(3) . ?
C17 C18 1.413(4) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.376(3) . ?
C22 C25 1.448(4) . ?
C22 Ir1 1.993(3) . ?
C23 S2 1.748(3) . ?
C24 C29 1.395(4) . ?
C24 C25 1.417(4) . ?
C24 S2 1.742(3) . ?
C25 C26 1.412(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N3 1.352(3) . ?
C30 C31 1.411(3) . ?
C30 C46 1.434(4) . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C39 1.429(4) . ?
C32 C33 1.485(4) . ?
C33 C38 1.398(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.424(4) . ?
C39 C40 1.424(4) . ?
C40 N3 1.390(3) . ?
C40 C41 1.409(4) . ?
C41 C42 1.376(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.376(4) . ?
C45 C48 1.453(3) . ?
C45 Ir1 2.006(3) . ?
C46 S1 1.746(3) . ?
C47 C52 1.399(4) . ?
C47 C48 1.415(4) . ?
C47 S1 1.743(3) . ?
C48 C49 1.413(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.411(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N1 Ir1 2.147(2) . ?
N2 Ir1 2.091(2) . ?
N3 Ir1 2.102(2) . ?
O1 Ir1 2.1557(19) . ?

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 C1S Cl2 112.2(2) . . ?
Cl1 C1S Cl3 110.4(2) . . ?
Cl2 C1S Cl3 108.4(2) . . ?
Cl1 C1S H1S 108.6 . . ?
Cl2 C1S H1S 108.6 . . ?
Cl3 C1S H1S 108.6 . . ?
Cl5 C2S Cl6 110.53(18) . . ?
Cl5 C2S Cl4 109.53(18) . . ?
Cl6 C2S Cl4 110.05(18) . . ?
Cl5 C2S H2S 108.9 . . ?
Cl6 C2S H2S 108.9 . . ?
Cl4 C2S H2S 108.9 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 116.2(2) . . ?
C4 C5 C6 122.1(3) . . ?
O2 C6 O1 125.1(3) . . ?
O2 C6 C5 119.4(3) . . ?
O1 C6 C5 115.5(2) . . ?
N2 C7 C8 122.3(2) . . ?
N2 C7 C23 113.3(2) . . ?
C8 C7 C23 124.4(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C16 117.9(2) . . ?
C8 C9 C10 120.0(3) . . ?
C16 C9 C10 122.1(2) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 119.8(3) . . ?
C15 C10 C9 121.0(3) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.1(4) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C9 122.4(2) . . ?
C17 C16 C9 119.1(2) . . ?
N2 C17 C18 120.0(2) . . ?
N2 C17 C16 121.2(2) . . ?
C18 C17 C16 118.8(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 C25 109.6(2) . . ?
C23 C22 Ir1 113.81(19) . . ?
C25 C22 Ir1 135.87(19) . . ?
C22 C23 C7 118.4(2) . . ?
C22 C23 S2 115.8(2) . . ?
C7 C23 S2 125.77(19) . . ?
C29 C24 C25 122.4(2) . . ?
C29 C24 S2 125.2(2) . . ?
C25 C24 S2 112.3(2) . . ?
C26 C25 C24 117.6(2) . . ?
C26 C25 C22 129.7(2) . . ?
C24 C25 C22 112.7(2) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 118.3(3) . . ?
C28 C29 H29 120.9 . . ?
C24 C29 H29 120.9 . . ?
N3 C30 C31 122.5(2) . . ?
N3 C30 C46 113.8(2) . . ?
C31 C30 C46 123.7(2) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C39 117.6(2) . . ?
C31 C32 C33 118.8(3) . . ?
C39 C32 C33 123.5(2) . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 121.9(3) . . ?
C34 C33 C32 119.6(2) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C44 C39 C40 117.9(3) . . ?
C44 C39 C32 123.0(2) . . ?
C40 C39 C32 119.1(2) . . ?
N3 C40 C41 119.1(2) . . ?
N3 C40 C39 121.6(2) . . ?
C41 C40 C39 119.2(2) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C46 C45 C48 109.9(2) . . ?
C46 C45 Ir1 112.52(18) . . ?
C48 C45 Ir1 137.03(19) . . ?
C45 C46 C30 118.7(2) . . ?
C45 C46 S1 115.5(2) . . ?
C30 C46 S1 125.8(2) . . ?
C52 C47 C48 122.1(2) . . ?
C52 C47 S1 125.4(2) . . ?
C48 C47 S1 112.35(19) . . ?
C49 C48 C47 117.7(2) . . ?
C49 C48 C45 129.8(2) . . ?
C47 C48 C45 112.5(2) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 118.4(3) . . ?
C51 C52 H52 120.8 . . ?
C47 C52 H52 120.8 . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Ir1 126.52(19) . . ?
C5 N1 Ir1 114.35(18) . . ?
C7 N2 C17 118.2(2) . . ?
C7 N2 Ir1 114.06(17) . . ?
C17 N2 Ir1 127.61(17) . . ?
C30 N3 C40 117.7(2) . . ?
C30 N3 Ir1 112.52(17) . . ?
C40 N3 Ir1 128.81(18) . . ?
C6 O1 Ir1 117.09(18) . . ?
C47 S1 C46 89.78(13) . . ?
C24 S2 C23 89.54(13) . . ?
C22 Ir1 C45 95.45(10) . . ?
C22 Ir1 N2 79.80(9) . . ?
C45 Ir1 N2 96.77(9) . . ?
C22 Ir1 N3 99.42(9) . . ?
C45 Ir1 N3 80.05(9) . . ?
N2 Ir1 N3 176.66(9) . . ?
C22 Ir1 N1 96.24(10) . . ?
C45 Ir1 N1 168.13(10) . . ?
N2 Ir1 N1 83.33(8) . . ?
N3 Ir1 N1 99.99(8) . . ?
C22 Ir1 O1 172.13(9) . . ?
C45 Ir1 O1 91.81(9) . . ?
N2 Ir1 O1 102.38(8) . . ?
N3 Ir1 O1 78.83(8) . . ?
N1 Ir1 O1 76.63(8) . . ?

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
N1 C1 C2 C3 1.8(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N1 C5 C6 O2 -175.7(3) . . . . ?
C4 C5 C6 O2 4.8(4) . . . . ?
N1 C5 C6 O1 4.5(4) . . . . ?
C4 C5 C6 O1 -175.0(3) . . . . ?
N2 C7 C8 C9 -2.3(4) . . . . ?
C23 C7 C8 C9 179.5(3) . . . . ?
C7 C8 C9 C16 0.8(4) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 50.6(4) . . . . ?
C16 C9 C10 C11 -132.0(3) . . . . ?
C8 C9 C10 C15 -126.2(3) . . . . ?
C16 C9 C10 C15 51.2(4) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C12 -177.9(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
C9 C10 C15 C14 177.8(3) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C8 C9 C16 C21 -175.8(3) . . . . ?
C10 C9 C16 C21 6.7(4) . . . . ?
C8 C9 C16 C17 3.3(4) . . . . ?
C10 C9 C16 C17 -174.1(3) . . . . ?
C21 C16 C17 N2 172.8(3) . . . . ?
C9 C16 C17 N2 -6.5(4) . . . . ?
C21 C16 C17 C18 -8.4(4) . . . . ?
C9 C16 C17 C18 172.3(3) . . . . ?
N2 C17 C18 C19 -175.6(3) . . . . ?
C16 C17 C18 C19 5.6(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -4.0(6) . . . . ?
C19 C20 C21 C16 0.9(5) . . . . ?
C17 C16 C21 C20 5.3(5) . . . . ?
C9 C16 C21 C20 -175.5(3) . . . . ?
C25 C22 C23 C7 177.4(2) . . . . ?
Ir1 C22 C23 C7 5.3(3) . . . . ?
C25 C22 C23 S2 0.6(3) . . . . ?
Ir1 C22 C23 S2 -171.53(13) . . . . ?
N2 C7 C23 C22 1.1(3) . . . . ?
C8 C7 C23 C22 179.5(3) . . . . ?
N2 C7 C23 S2 177.56(19) . . . . ?
C8 C7 C23 S2 -4.0(4) . . . . ?
C29 C24 C25 C26 1.6(4) . . . . ?
S2 C24 C25 C26 -179.5(2) . . . . ?
C29 C24 C25 C22 -177.0(3) . . . . ?
S2 C24 C25 C22 2.0(3) . . . . ?
C23 C22 C25 C26 -180.0(3) . . . . ?
Ir1 C22 C25 C26 -10.4(5) . . . . ?
C23 C22 C25 C24 -1.6(3) . . . . ?
Ir1 C22 C25 C24 168.0(2) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C22 C25 C26 C27 176.2(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
C25 C24 C29 C28 -0.3(4) . . . . ?
S2 C24 C29 C28 -179.1(2) . . . . ?
N3 C30 C31 C32 -0.3(4) . . . . ?
C46 C30 C31 C32 179.0(3) . . . . ?
C30 C31 C32 C39 3.4(4) . . . . ?
C30 C31 C32 C33 -176.4(2) . . . . ?
C31 C32 C33 C38 -126.1(3) . . . . ?
C39 C32 C33 C38 54.2(4) . . . . ?
C31 C32 C33 C34 51.2(4) . . . . ?
C39 C32 C33 C34 -128.5(3) . . . . ?
C38 C33 C34 C35 -1.1(4) . . . . ?
C32 C33 C34 C35 -178.6(3) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C36 C37 C38 -1.6(5) . . . . ?
C36 C37 C38 C33 1.8(5) . . . . ?
C34 C33 C38 C37 -0.5(4) . . . . ?
C32 C33 C38 C37 176.9(3) . . . . ?
C31 C32 C39 C44 179.3(3) . . . . ?
C33 C32 C39 C44 -1.0(4) . . . . ?
C31 C32 C39 C40 -1.7(4) . . . . ?
C33 C32 C39 C40 178.0(2) . . . . ?
C44 C39 C40 N3 176.1(3) . . . . ?
C32 C39 C40 N3 -2.9(4) . . . . ?
C44 C39 C40 C41 -5.2(4) . . . . ?
C32 C39 C40 C41 175.8(3) . . . . ?
N3 C40 C41 C42 -176.2(3) . . . . ?
C39 C40 C41 C42 5.0(4) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C41 C42 C43 C44 -2.8(5) . . . . ?
C42 C43 C44 C39 2.5(5) . . . . ?
C40 C39 C44 C43 1.5(4) . . . . ?
C32 C39 C44 C43 -179.5(3) . . . . ?
C48 C45 C46 C30 -179.5(2) . . . . ?
Ir1 C45 C46 C30 7.5(3) . . . . ?
C48 C45 C46 S1 -1.0(3) . . . . ?
Ir1 C45 C46 S1 -174.04(13) . . . . ?
N3 C30 C46 C45 4.6(4) . . . . ?
C31 C30 C46 C45 -174.7(3) . . . . ?
N3 C30 C46 S1 -173.7(2) . . . . ?
C31 C30 C46 S1 7.0(4) . . . . ?
C52 C47 C48 C49 -2.2(4) . . . . ?
S1 C47 C48 C49 -178.8(2) . . . . ?
C52 C47 C48 C45 176.1(3) . . . . ?
S1 C47 C48 C45 -0.5(3) . . . . ?
C46 C45 C48 C49 179.0(3) . . . . ?
Ir1 C45 C48 C49 -10.5(5) . . . . ?
C46 C45 C48 C47 1.0(3) . . . . ?
Ir1 C45 C48 C47 171.5(2) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C45 C48 C49 C50 -176.6(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 -1.1(5) . . . . ?
C50 C51 C52 C47 0.3(4) . . . . ?
C48 C47 C52 C51 1.4(4) . . . . ?
S1 C47 C52 C51 177.6(2) . . . . ?
C2 C1 N1 C5 -2.1(4) . . . . ?
C2 C1 N1 Ir1 -179.3(2) . . . . ?
C4 C5 N1 C1 0.7(4) . . . . ?
C6 C5 N1 C1 -178.8(2) . . . . ?
C4 C5 N1 Ir1 178.2(2) . . . . ?
C6 C5 N1 Ir1 -1.3(3) . . . . ?
C8 C7 N2 C17 -0.7(4) . . . . ?
C23 C7 N2 C17 177.7(2) . . . . ?
C8 C7 N2 Ir1 174.9(2) . . . . ?
C23 C7 N2 Ir1 -6.6(3) . . . . ?
C18 C17 N2 C7 -173.7(3) . . . . ?
C16 C17 N2 C7 5.1(4) . . . . ?
C18 C17 N2 Ir1 11.3(4) . . . . ?
C16 C17 N2 Ir1 -169.90(19) . . . . ?
C31 C30 N3 C40 -4.3(4) . . . . ?
C46 C30 N3 C40 176.3(2) . . . . ?
C31 C30 N3 Ir1 165.5(2) . . . . ?
C46 C30 N3 Ir1 -13.8(3) . . . . ?
C41 C40 N3 C30 -172.8(3) . . . . ?
C39 C40 N3 C30 5.9(4) . . . . ?
C41 C40 N3 Ir1 19.2(4) . . . . ?
C39 C40 N3 Ir1 -162.1(2) . . . . ?
O2 C6 O1 Ir1 174.8(2) . . . . ?
C5 C6 O1 Ir1 -5.5(3) . . . . ?
C52 C47 S1 C46 -176.5(3) . . . . ?
C48 C47 S1 C46 -0.1(2) . . . . ?
C45 C46 S1 C47 0.7(2) . . . . ?
C30 C46 S1 C47 179.0(3) . . . . ?
C29 C24 S2 C23 177.5(3) . . . . ?
C25 C24 S2 C23 -1.4(2) . . . . ?
C22 C23 S2 C24 0.4(2) . . . . ?
C7 C23 S2 C24 -176.1(2) . . . . ?

_refine_diff_density_max         1.876
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3

