# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1976155'
loop_
_audit_author_name
_audit_author_address
'Xiaolong Yang'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H33 Ir N3 O3 P S2, C H Cl3'
_chemical_formula_sum            'C48 H34 Cl3 Ir N3 O3 P S2'
_chemical_formula_weight         1094.42
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.473(9)
_cell_length_b                   12.935(10)
_cell_length_c                   16.291(13)
_cell_angle_alpha                68.059(10)
_cell_angle_beta                 74.282(10)
_cell_angle_gamma                84.609(10)
_cell_volume                     2159(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.266
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22753
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.697
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX II-CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6749
_reflns_number_total             9011
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         3.235
_refine_diff_density_min         -3.806
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C45(H45)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58841(3) 0.61600(3) 0.73401(2) 0.02481(12) Uani 1 1 d . . . . .
S1 S 0.37905(18) 0.68269(17) 0.98500(13) 0.0290(4) Uani 1 1 d . . . . .
S2 S 0.0491(2) 0.7740(2) 1.01009(16) 0.0407(5) Uani 1 1 d . . . . .
P1 P 0.2395(2) 0.76277(17) 0.75313(14) 0.0290(5) Uani 1 1 d . . . . .
O1 O 0.2783(6) 0.8616(5) 0.6677(4) 0.0438(16) Uani 1 1 d . . . . .
O2 O 0.7338(5) 0.5608(4) 0.6472(4) 0.0291(12) Uani 1 1 d . . . . .
O3 O 0.5207(5) 0.4473(4) 0.7998(4) 0.0292(12) Uani 1 1 d . . . . .
N1 N 0.7906(6) 1.0112(5) 0.6805(4) 0.0300(15) Uani 1 1 d . . . . .
N2 N 0.5111(6) 0.6550(6) 0.6275(4) 0.0291(15) Uani 1 1 d . . . . .
N3 N 0.6766(6) 0.5880(5) 0.8344(4) 0.0257(14) Uani 1 1 d . . . . .
C1 C 0.9564(8) 1.1115(7) 0.5418(6) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.936485 1.082868 0.502730 0.044 Uiso 1 1 calc R U . . .
C2 C 1.0545(8) 1.1826(7) 0.5126(7) 0.039(2) Uani 1 1 d . . . . .
H2 H 1.101447 1.201708 0.452618 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0854(9) 1.2269(8) 0.5706(7) 0.045(2) Uani 1 1 d . . . . .
H3 H 1.152555 1.273633 0.549112 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0169(8) 1.2016(7) 0.6587(7) 0.038(2) Uani 1 1 d . . . . .
H4 H 1.036676 1.231460 0.697034 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9169(8) 1.1303(7) 0.6906(6) 0.0320(19) Uani 1 1 d . . . . .
C6 C 0.8892(8) 1.0847(6) 0.6318(6) 0.0311(18) Uani 1 1 d . . . . .
C7 C 0.8301(8) 1.0838(7) 0.7778(6) 0.0320(18) Uani 1 1 d . . . . .
C8 C 0.8097(9) 1.0990(8) 0.8620(6) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.858224 1.147943 0.868228 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7164(9) 1.0403(8) 0.9356(6) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.702564 1.048669 0.991710 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6432(9) 0.9678(7) 0.9239(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.581087 0.928733 0.973443 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6596(8) 0.9524(7) 0.8429(6) 0.0349(19) Uani 1 1 d . . . . .
H11 H 0.609340 0.904836 0.836724 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7543(8) 1.0105(6) 0.7698(5) 0.0313(18) Uani 1 1 d . . . . .
C13 C 0.7340(7) 0.9484(7) 0.6436(5) 0.0297(18) Uani 1 1 d . . . . .
C14 C 0.7060(7) 0.8352(6) 0.6969(5) 0.0265(17) Uani 1 1 d . . . . .
H14 H 0.730116 0.801010 0.750889 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6421(7) 0.7749(6) 0.6681(5) 0.0260(17) Uani 1 1 d . . . . .
C16 C 0.6077(8) 0.8282(7) 0.5851(5) 0.0285(17) Uani 1 1 d . . . . .
C17 C 0.6421(8) 0.9395(7) 0.5302(6) 0.0338(19) Uani 1 1 d . . . . .
H17 H 0.623065 0.972595 0.474023 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7046(8) 1.0001(7) 0.5600(6) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.726442 1.074037 0.524606 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5356(7) 0.7609(7) 0.5618(5) 0.0322(18) Uani 1 1 d . . . . .
C20 C 0.4955(8) 0.7935(7) 0.4827(6) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.512250 0.865197 0.439462 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4308(9) 0.7199(8) 0.4678(6) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.403241 0.741738 0.415078 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4078(8) 0.6131(8) 0.5328(6) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.364755 0.561957 0.524454 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4499(7) 0.5840(7) 0.6103(5) 0.0305(18) Uani 1 1 d . . . . .
H23 H 0.435490 0.511762 0.652992 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7932(7) 0.5565(7) 0.8276(5) 0.0294(18) Uani 1 1 d . . . . .
H24 H 0.835635 0.540843 0.776312 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8519(8) 0.5466(7) 0.8931(6) 0.0353(19) Uani 1 1 d . . . . .
H25 H 0.932465 0.524784 0.885874 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7894(8) 0.5695(7) 0.9710(6) 0.0346(19) Uani 1 1 d . . . . .
H26 H 0.827730 0.564061 1.015939 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6703(8) 0.6001(7) 0.9793(5) 0.0319(18) Uani 1 1 d . . . . .
H27 H 0.626703 0.614576 1.030938 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6138(7) 0.6099(6) 0.9104(5) 0.0246(16) Uani 1 1 d . . . . .
C29 C 0.4934(7) 0.6489(6) 0.9028(5) 0.0264(17) Uani 1 1 d . . . . .
C30 C 0.4596(7) 0.6647(6) 0.8229(5) 0.0225(15) Uani 1 1 d . . . . .
C31 C 0.3411(7) 0.7077(6) 0.8283(5) 0.0248(16) Uani 1 1 d . . . . .
C32 C 0.2850(7) 0.7189(6) 0.9122(5) 0.0272(17) Uani 1 1 d . . . . .
C33 C 0.1613(7) 0.7572(7) 0.9214(6) 0.0315(18) Uani 1 1 d . . . . .
C34 C 0.1209(8) 0.7860(7) 0.8424(6) 0.0323(19) Uani 1 1 d . . . . .
C35 C -0.0021(8) 0.8225(7) 0.8552(7) 0.039(2) Uani 1 1 d . . . . .
H35 H -0.042630 0.845004 0.809086 0.047 Uiso 1 1 calc R U . . .
C36 C -0.0546(9) 0.8210(8) 0.9419(7) 0.049(3) Uani 1 1 d . . . . .
H36 H -0.133814 0.841866 0.961909 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1867(7) 0.6474(7) 0.7340(5) 0.0283(17) Uani 1 1 d . . . . .
C38 C 0.2108(8) 0.5374(7) 0.7828(6) 0.0350(19) Uani 1 1 d . . . . .
H38 H 0.257934 0.520894 0.824309 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1634(8) 0.4525(8) 0.7686(6) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.177944 0.378603 0.801439 0.051 Uiso 1 1 calc R U . . .
C40 C 0.0946(9) 0.4772(9) 0.7061(7) 0.049(3) Uani 1 1 d . . . . .
H40 H 0.064062 0.419534 0.696700 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0702(9) 0.5881(8) 0.6564(6) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.023551 0.604749 0.614487 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1174(8) 0.6720(8) 0.6715(6) 0.0355(19) Uani 1 1 d . . . . .
H42 H 0.102338 0.746002 0.639183 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8480(9) 0.4484(8) 0.5697(6) 0.041(2) Uani 1 1 d . . . . .
H43A H 0.840948 0.501615 0.511518 0.061 Uiso 1 1 calc R U . . .
H43B H 0.845421 0.374349 0.569900 0.061 Uiso 1 1 calc R U . . .
H43C H 0.923339 0.460004 0.580069 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7442(7) 0.4631(7) 0.6447(6) 0.0311(18) Uani 1 1 d . . . . .
C45 C 0.6706(8) 0.3696(7) 0.7064(6) 0.0340(19) Uani 1 1 d . . . . .
H45 H 0.692861 0.302692 0.697772 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5698(8) 0.3645(7) 0.7782(6) 0.0303(18) Uani 1 1 d . . . . .
C47 C 0.5083(8) 0.2539(7) 0.8356(6) 0.037(2) Uani 1 1 d . . . . .
H47A H 0.541920 0.218167 0.887172 0.056 Uiso 1 1 calc R U . . .
H47B H 0.520425 0.207746 0.799545 0.056 Uiso 1 1 calc R U . . .
H47C H 0.423147 0.265012 0.856676 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8534(3) 0.9398(3) 0.14219(19) 0.0619(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6073(3) 0.9907(2) 0.2213(2) 0.0648(8) Uani 1 1 d . . . . .
Cl3 Cl 0.7047(2) 0.7722(2) 0.29933(19) 0.0527(6) Uani 1 1 d . . . . .
C48 C 0.7397(8) 0.9172(8) 0.2415(7) 0.041(2) Uani 1 1 d . . . . .
H48 H 0.768843 0.943004 0.281831 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O2 2.131(5) . ?
Ir1 O3 2.152(5) . ?
Ir1 N2 2.036(7) . ?
Ir1 N3 2.053(7) . ?
Ir1 C15 1.996(8) . ?
Ir1 C30 2.006(7) . ?
S1 C29 1.755(8) . ?
S1 C32 1.724(8) . ?
S2 C33 1.722(8) . ?
S2 C36 1.759(11) . ?
P1 O1 1.487(6) . ?
P1 C31 1.826(8) . ?
P1 C34 1.798(8) . ?
P1 C37 1.819(9) . ?
O2 C44 1.274(9) . ?
O3 C46 1.285(9) . ?
N1 C6 1.402(10) . ?
N1 C12 1.398(10) . ?
N1 C13 1.454(10) . ?
N2 C19 1.384(11) . ?
N2 C23 1.354(10) . ?
N3 C24 1.349(10) . ?
N3 C28 1.369(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(12) . ?
C1 C6 1.386(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(12) . ?
C5 C6 1.410(12) . ?
C5 C7 1.443(12) . ?
C7 C8 1.412(12) . ?
C7 C12 1.408(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(12) . ?
C13 C14 1.411(11) . ?
C13 C18 1.393(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(11) . ?
C15 C16 1.413(11) . ?
C16 C17 1.408(11) . ?
C16 C19 1.463(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.370(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(11) . ?
C28 C29 1.447(11) . ?
C29 C30 1.395(11) . ?
C30 C31 1.413(11) . ?
C31 C32 1.398(10) . ?
C32 C33 1.446(11) . ?
C33 C34 1.394(12) . ?
C34 C35 1.430(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(12) . ?
C37 C42 1.386(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.404(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(12) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.513(11) . ?
C44 C45 1.417(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(11) . ?
C46 C47 1.500(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl1 C48 1.726(9) . ?
Cl2 C48 1.756(10) . ?
Cl3 C48 1.784(10) . ?
C48 H48 0.9800 . ?

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 Ir1 O3 88.7(2) . . ?
N2 Ir1 O2 83.3(2) . . ?
N2 Ir1 O3 95.3(2) . . ?
N2 Ir1 N3 175.0(2) . . ?
N3 Ir1 O2 95.0(2) . . ?
N3 Ir1 O3 89.4(2) . . ?
C15 Ir1 O2 92.2(3) . . ?
C15 Ir1 O3 175.9(3) . . ?
C15 Ir1 N2 80.9(3) . . ?
C15 Ir1 N3 94.5(3) . . ?
C15 Ir1 C30 88.4(3) . . ?
C30 Ir1 O2 175.4(3) . . ?
C30 Ir1 O3 91.1(2) . . ?
C30 Ir1 N2 101.2(3) . . ?
C30 Ir1 N3 80.4(3) . . ?
C32 S1 C29 90.0(4) . . ?
C33 S2 C36 92.3(5) . . ?
O1 P1 C31 119.1(4) . . ?
O1 P1 C34 115.9(4) . . ?
O1 P1 C37 113.1(4) . . ?
C34 P1 C31 92.4(4) . . ?
C34 P1 C37 105.5(4) . . ?
C37 P1 C31 108.4(4) . . ?
C44 O2 Ir1 125.3(5) . . ?
C46 O3 Ir1 124.9(5) . . ?
C6 N1 C13 125.8(7) . . ?
C12 N1 C6 108.3(7) . . ?
C12 N1 C13 125.9(7) . . ?
C19 N2 Ir1 116.0(5) . . ?
C23 N2 Ir1 126.2(6) . . ?
C23 N2 C19 117.4(7) . . ?
C24 N3 Ir1 124.4(5) . . ?
C24 N3 C28 118.6(7) . . ?
C28 N3 Ir1 116.9(5) . . ?
C2 C1 H1 121.4 . . ?
C2 C1 C6 117.1(8) . . ?
C6 C1 H1 121.4 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(9) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C7 133.9(8) . . ?
C6 C5 C7 106.5(7) . . ?
N1 C6 C5 109.0(7) . . ?
C1 C6 N1 129.3(8) . . ?
C1 C6 C5 121.7(8) . . ?
C8 C7 C5 133.2(8) . . ?
C12 C7 C5 107.6(7) . . ?
C12 C7 C8 119.2(8) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(9) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(8) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.7(9) . . ?
C12 C11 H11 121.1 . . ?
N1 C12 C7 108.5(7) . . ?
C11 C12 N1 129.7(8) . . ?
C11 C12 C7 121.7(8) . . ?
C14 C13 N1 117.8(7) . . ?
C18 C13 N1 120.8(7) . . ?
C18 C13 C14 121.4(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 Ir1 126.4(6) . . ?
C14 C15 C16 119.1(7) . . ?
C16 C15 Ir1 114.4(6) . . ?
C15 C16 C19 115.9(7) . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 C19 123.5(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(8) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.2(8) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N2 C19 C16 112.8(7) . . ?
N2 C19 C20 120.9(8) . . ?
C20 C19 C16 126.3(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(8) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(8) . . ?
C23 C22 H22 120.6 . . ?
N2 C23 C22 123.6(8) . . ?
N2 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N3 C24 H24 118.6 . . ?
N3 C24 C25 122.9(7) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.3(8) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(7) . . ?
C28 C27 H27 119.8 . . ?
N3 C28 C27 120.4(7) . . ?
N3 C28 C29 110.6(6) . . ?
C27 C28 C29 128.9(7) . . ?
C28 C29 S1 126.9(6) . . ?
C30 C29 S1 113.5(6) . . ?
C30 C29 C28 119.7(7) . . ?
C29 C30 Ir1 112.3(6) . . ?
C29 C30 C31 110.3(7) . . ?
C31 C30 Ir1 137.3(6) . . ?
C30 C31 P1 137.9(6) . . ?
C32 C31 P1 108.3(6) . . ?
C32 C31 C30 113.7(7) . . ?
C31 C32 S1 112.4(6) . . ?
C31 C32 C33 114.9(7) . . ?
C33 C32 S1 132.7(6) . . ?
C32 C33 S2 134.1(7) . . ?
C34 C33 S2 111.3(6) . . ?
C34 C33 C32 114.5(7) . . ?
C33 C34 P1 109.6(6) . . ?
C33 C34 C35 112.4(7) . . ?
C35 C34 P1 138.0(7) . . ?
C34 C35 H35 123.2 . . ?
C36 C35 C34 113.5(9) . . ?
C36 C35 H35 123.2 . . ?
S2 C36 H36 124.8 . . ?
C35 C36 S2 110.5(7) . . ?
C35 C36 H36 124.8 . . ?
C38 C37 P1 121.5(6) . . ?
C42 C37 P1 118.0(6) . . ?
C42 C37 C38 120.5(8) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(9) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(9) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.2(9) . . ?
C42 C41 H41 120.9 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(9) . . ?
C41 C42 H42 119.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O2 C44 C43 115.0(7) . . ?
O2 C44 C45 125.9(7) . . ?
C45 C44 C43 119.0(7) . . ?
C44 C45 H45 115.6 . . ?
C46 C45 C44 128.8(8) . . ?
C46 C45 H45 115.6 . . ?
O3 C46 C45 125.9(8) . . ?
O3 C46 C47 115.4(7) . . ?
C45 C46 C47 118.7(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl1 C48 Cl2 112.5(6) . . ?
Cl1 C48 Cl3 110.8(5) . . ?
Cl1 C48 H48 108.0 . . ?
Cl2 C48 Cl3 109.4(5) . . ?
Cl2 C48 H48 108.0 . . ?
Cl3 C48 H48 108.0 . . ?

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
Ir1 O2 C44 C43 173.3(5) . . . . ?
Ir1 O2 C44 C45 -8.8(12) . . . . ?
Ir1 O3 C46 C45 -3.3(12) . . . . ?
Ir1 O3 C46 C47 178.3(5) . . . . ?
Ir1 N2 C19 C16 -3.7(9) . . . . ?
Ir1 N2 C19 C20 174.9(6) . . . . ?
Ir1 N2 C23 C22 -174.6(6) . . . . ?
Ir1 N3 C24 C25 175.0(6) . . . . ?
Ir1 N3 C28 C27 -175.7(6) . . . . ?
Ir1 N3 C28 C29 0.4(8) . . . . ?
Ir1 C15 C16 C17 -178.3(6) . . . . ?
Ir1 C15 C16 C19 1.8(9) . . . . ?
Ir1 C30 C31 P1 -10.5(14) . . . . ?
Ir1 C30 C31 C32 174.5(6) . . . . ?
S1 C29 C30 Ir1 -176.3(3) . . . . ?
S1 C29 C30 C31 1.7(8) . . . . ?
S1 C32 C33 S2 -5.9(14) . . . . ?
S1 C32 C33 C34 175.3(7) . . . . ?
S2 C33 C34 P1 -178.1(4) . . . . ?
S2 C33 C34 C35 0.4(9) . . . . ?
P1 C31 C32 S1 -173.8(4) . . . . ?
P1 C31 C32 C33 6.6(9) . . . . ?
P1 C34 C35 C36 177.6(8) . . . . ?
P1 C37 C38 C39 176.9(6) . . . . ?
P1 C37 C42 C41 -177.3(7) . . . . ?
O1 P1 C31 C30 -58.6(10) . . . . ?
O1 P1 C31 C32 116.6(6) . . . . ?
O1 P1 C34 C33 -121.9(6) . . . . ?
O1 P1 C34 C35 60.2(10) . . . . ?
O1 P1 C37 C38 142.9(6) . . . . ?
O1 P1 C37 C42 -39.5(7) . . . . ?
O2 C44 C45 C46 3.9(15) . . . . ?
N1 C13 C14 C15 174.2(7) . . . . ?
N1 C13 C18 C17 -175.1(8) . . . . ?
N2 C19 C20 C21 -0.5(13) . . . . ?
N3 C24 C25 C26 0.2(13) . . . . ?
N3 C28 C29 S1 177.7(5) . . . . ?
N3 C28 C29 C30 -3.4(10) . . . . ?
C1 C2 C3 C4 -1.0(14) . . . . ?
C2 C1 C6 N1 -176.3(8) . . . . ?
C2 C1 C6 C5 1.9(13) . . . . ?
C2 C3 C4 C5 0.7(14) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C3 C4 C5 C7 177.3(9) . . . . ?
C4 C5 C6 N1 176.4(7) . . . . ?
C4 C5 C6 C1 -2.2(12) . . . . ?
C4 C5 C7 C8 4.8(17) . . . . ?
C4 C5 C7 C12 -175.8(9) . . . . ?
C5 C7 C8 C9 -179.8(9) . . . . ?
C5 C7 C12 N1 -0.6(9) . . . . ?
C5 C7 C12 C11 -179.5(7) . . . . ?
C6 N1 C12 C7 0.0(9) . . . . ?
C6 N1 C12 C11 178.8(8) . . . . ?
C6 N1 C13 C14 135.5(8) . . . . ?
C6 N1 C13 C18 -46.8(12) . . . . ?
C6 C1 C2 C3 -0.3(13) . . . . ?
C6 C5 C7 C8 -178.4(9) . . . . ?
C6 C5 C7 C12 1.0(9) . . . . ?
C7 C5 C6 N1 -1.0(9) . . . . ?
C7 C5 C6 C1 -179.5(8) . . . . ?
C7 C8 C9 C10 -0.8(14) . . . . ?
C8 C7 C12 N1 178.9(8) . . . . ?
C8 C7 C12 C11 0.0(12) . . . . ?
C8 C9 C10 C11 0.0(14) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C10 C11 C12 N1 -179.5(8) . . . . ?
C10 C11 C12 C7 -0.9(12) . . . . ?
C12 N1 C6 C1 179.0(8) . . . . ?
C12 N1 C6 C5 0.6(9) . . . . ?
C12 N1 C13 C14 -46.0(11) . . . . ?
C12 N1 C13 C18 131.6(9) . . . . ?
C12 C7 C8 C9 0.9(13) . . . . ?
C13 N1 C6 C1 -2.4(14) . . . . ?
C13 N1 C6 C5 179.3(7) . . . . ?
C13 N1 C12 C7 -178.6(7) . . . . ?
C13 N1 C12 C11 0.1(14) . . . . ?
C13 C14 C15 Ir1 -178.0(6) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C14 C13 C18 C17 2.5(12) . . . . ?
C14 C15 C16 C17 2.7(11) . . . . ?
C14 C15 C16 C19 -177.1(7) . . . . ?
C15 C16 C17 C18 -3.7(12) . . . . ?
C15 C16 C19 N2 1.2(10) . . . . ?
C15 C16 C19 C20 -177.3(8) . . . . ?
C16 C17 C18 C13 1.1(13) . . . . ?
C16 C19 C20 C21 178.0(8) . . . . ?
C17 C16 C19 N2 -178.6(7) . . . . ?
C17 C16 C19 C20 2.8(13) . . . . ?
C18 C13 C14 C15 -3.4(12) . . . . ?
C19 N2 C23 C22 -2.3(11) . . . . ?
C19 C16 C17 C18 176.1(8) . . . . ?
C19 C20 C21 C22 -0.5(13) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C21 C22 C23 N2 1.3(12) . . . . ?
C23 N2 C19 C16 -176.8(7) . . . . ?
C23 N2 C19 C20 1.8(11) . . . . ?
C24 N3 C28 C27 0.4(11) . . . . ?
C24 N3 C28 C29 176.5(6) . . . . ?
C24 C25 C26 C27 0.7(13) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C26 C27 C28 N3 0.5(12) . . . . ?
C26 C27 C28 C29 -174.8(8) . . . . ?
C27 C28 C29 S1 -6.6(12) . . . . ?
C27 C28 C29 C30 172.3(8) . . . . ?
C28 N3 C24 C25 -0.7(12) . . . . ?
C28 C29 C30 Ir1 4.7(9) . . . . ?
C28 C29 C30 C31 -177.3(7) . . . . ?
C29 S1 C32 C31 -1.4(6) . . . . ?
C29 S1 C32 C33 178.1(8) . . . . ?
C29 C30 C31 P1 172.2(7) . . . . ?
C29 C30 C31 C32 -2.8(9) . . . . ?
C30 C31 C32 S1 2.7(9) . . . . ?
C30 C31 C32 C33 -176.9(7) . . . . ?
C31 P1 C34 C33 2.3(6) . . . . ?
C31 P1 C34 C35 -175.6(10) . . . . ?
C31 P1 C37 C38 8.5(7) . . . . ?
C31 P1 C37 C42 -173.9(6) . . . . ?
C31 C32 C33 S2 173.7(7) . . . . ?
C31 C32 C33 C34 -5.2(11) . . . . ?
C32 S1 C29 C28 178.7(7) . . . . ?
C32 S1 C29 C30 -0.2(6) . . . . ?
C32 C33 C34 P1 1.0(9) . . . . ?
C32 C33 C34 C35 179.5(7) . . . . ?
C33 S2 C36 C35 0.1(8) . . . . ?
C33 C34 C35 C36 -0.3(11) . . . . ?
C34 P1 C31 C30 179.8(9) . . . . ?
C34 P1 C31 C32 -5.0(6) . . . . ?
C34 P1 C37 C38 -89.4(7) . . . . ?
C34 P1 C37 C42 88.2(7) . . . . ?
C34 C35 C36 S2 0.1(10) . . . . ?
C36 S2 C33 C32 -179.2(9) . . . . ?
C36 S2 C33 C34 -0.3(7) . . . . ?
C37 P1 C31 C30 72.6(9) . . . . ?
C37 P1 C31 C32 -112.2(6) . . . . ?
C37 P1 C34 C33 112.1(6) . . . . ?
C37 P1 C34 C35 -65.8(10) . . . . ?
C37 C38 C39 C40 0.8(13) . . . . ?
C38 C37 C42 C41 0.3(12) . . . . ?
C38 C39 C40 C41 -0.7(14) . . . . ?
C39 C40 C41 C42 0.3(14) . . . . ?
C40 C41 C42 C37 -0.1(13) . . . . ?
C42 C37 C38 C39 -0.6(12) . . . . ?
C43 C44 C45 C46 -178.2(9) . . . . ?
C44 C45 C46 O3 3.0(15) . . . . ?
C44 C45 C46 C47 -178.7(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
