# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 1910539'
loop_
_audit_author_name
_audit_author_address
'Yindi Zhang'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H34 B Ir N2 O6 S, C0.5 Cl1.5, C6'
_chemical_formula_sum            'C55.50 H34 B Cl1.50 Ir N2 O6 S'
_chemical_formula_weight         1113.09
_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'
B B 0.0013 0.0007 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   32.06(3)
_cell_length_b                   19.144(15)
_cell_length_c                   18.984(15)
_cell_angle_alpha                90
_cell_angle_beta                 123.814(9)
_cell_angle_gamma                90
_cell_volume                     9682(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.262
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4420
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44774
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.511
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4175
_reflns_number_total             8524
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8524
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.024
_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)+(0.1653P)²+60.2814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.3025
_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. Restrained distances
 C50-Cl1
 2 with sigma of 0.05
 C50-Cl2
 2 with sigma of 0.05
 C51-C52
 1.45 with sigma of 0.05
 C52-C53
 1.45 with sigma of 0.05
 C53-C54
 1.45 with sigma of 0.05
 C54-C55
 1.45 with sigma of 0.05
 C55-C56
 1.45 with sigma of 0.05
3. Rigid bond restraints
 C12, C14, C13, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C54, C52, C53, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C12 \\sim C14 \\sim C13 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C50 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C51 \\sim C54 \\sim C52 \\sim C53 \\sim C55: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C50(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C45(H45), C42(H42), C10(H10), C48(H48), C41(H41), C39(H39),
 C29(H29), C23(H23), C20(H20), C46(H46), C40(H40), C1(H1), C8(H8), C28(H28),
 C47(H47), C17(H17), C16(H16), C15(H15), C14(H14), C13(H13), C27(H27), C7(H7),
 C26(H26), C24(H24), C4(H4), C3(H3), C2(H2)
6.b Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.61241(2) 0.36045(4) 0.09412(4) 0.0678(3) Uani 1 1 d . . . . .
S1 S 0.4347(2) 0.1887(4) -0.0592(4) 0.118(2) Uani 1 1 d . . . . .
O6 O 0.6832(4) 0.1502(5) 0.0154(6) 0.067(3) Uani 1 1 d . . . . .
O5 O 0.6626(4) 0.3644(5) -0.1325(7) 0.067(3) Uani 1 1 d . . . . .
O3 O 0.5966(4) 0.3991(7) 0.1836(8) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.6310(4) 0.2642(8) 0.1441(7) 0.066(4) Uani 1 1 d . . . . .
O4 O 0.6885(5) 0.3913(7) 0.1826(8) 0.086(3) Uani 1 1 d . . . . .
N1 N 0.5880(6) 0.4542(9) 0.0326(10) 0.082(4) Uani 1 1 d . . . . .
C33 C 0.6303(5) 0.3197(9) 0.0172(9) 0.063(4) Uani 1 1 d . . . . .
C34 C 0.6368(6) 0.3572(8) -0.0385(10) 0.064(4) Uani 1 1 d . . . . .
H34 H 0.628610 0.404405 -0.048567 0.077 Uiso 1 1 calc R . . . .
C37 C 0.6646(5) 0.2176(8) -0.0082(9) 0.056(4) Uani 1 1 d . . . . .
C32 C 0.6417(5) 0.2471(8) 0.0302(9) 0.059(4) Uani 1 1 d . . . . .
O2 O 0.4617(6) 0.1592(10) 0.0231(10) 0.130(6) Uani 1 1 d . U . . .
C44 C 0.7053(6) 0.2730(8) -0.1561(9) 0.060(4) Uani 1 1 d . . . . .
C31 C 0.6362(6) 0.2159(10) 0.0958(10) 0.070(4) Uani 1 1 d . . . . .
C35 C 0.6557(6) 0.3223(9) -0.0783(9) 0.063(4) Uani 1 1 d . . . . .
C45 C 0.7315(6) 0.2595(9) -0.1949(10) 0.071(4) Uani 1 1 d . . . . .
H45 H 0.746645 0.216207 -0.187054 0.086 Uiso 1 1 calc R . . . .
C36 C 0.6730(5) 0.2544(8) -0.0615(9) 0.059(4) Uani 1 1 d . . . . .
C49 C 0.6856(6) 0.3405(9) -0.1701(10) 0.064(4) Uani 1 1 d . . . . .
C30 C 0.6323(6) 0.1423(9) 0.1078(10) 0.065(4) Uani 1 1 d . . . . .
C43 C 0.7130(6) 0.1452(9) -0.0793(10) 0.065(4) Uani 1 1 d . . . . .
C38 C 0.7044(6) 0.1137(9) -0.0189(9) 0.064(4) Uani 1 1 d . . . . .
O1 O 0.3804(5) 0.2004(14) -0.1059(11) 0.162(9) Uani 1 1 d . . . . .
C42 C 0.7351(7) 0.0974(10) -0.1070(11) 0.080(5) Uani 1 1 d . . . . .
H42 H 0.742637 0.113259 -0.144993 0.096 Uiso 1 1 calc R . . . .
C10 C 0.5150(6) 0.2739(11) 0.0056(10) 0.076(5) Uani 1 1 d . . . . .
H10 H 0.531952 0.235988 0.040822 0.091 Uiso 1 1 calc R . . . .
C48 C 0.6915(7) 0.3906(11) -0.2179(11) 0.083(5) Uani 1 1 d . . . . .
H48 H 0.679313 0.435723 -0.223179 0.100 Uiso 1 1 calc R . . . .
C41 C 0.7457(8) 0.0303(10) -0.0809(12) 0.085(5) Uani 1 1 d . . . . .
H41 H 0.760346 0.002397 -0.101635 0.102 Uiso 1 1 calc R . . . .
C39 C 0.7145(7) 0.0457(9) 0.0040(11) 0.081(5) Uani 1 1 d . . . . .
H39 H 0.706749 0.027884 0.041050 0.098 Uiso 1 1 calc R . . . .
C29 C 0.6189(7) 0.0899(10) 0.0473(13) 0.084(5) Uani 1 1 d . . . . .
H29 H 0.608810 0.101868 -0.007518 0.100 Uiso 1 1 calc R . . . .
C23 C 0.6348(6) 0.2423(11) 0.2133(10) 0.073(5) Uani 1 1 d . . . . .
H23 H 0.631606 0.275813 0.245475 0.088 Uiso 1 1 calc R . . . .
C6 C 0.5118(8) 0.3899(12) -0.0424(12) 0.086(6) Uani 1 1 d . . . . .
C20 C 0.6796(7) 0.4227(11) 0.2932(12) 0.089(6) Uani 1 1 d . . . . .
H20 H 0.698806 0.436100 0.349891 0.107 Uiso 1 1 calc R . . . .
C11 C 0.5416(7) 0.3365(11) 0.0136(10) 0.074(5) Uani 1 1 d . . . . .
C46 C 0.7351(8) 0.3106(12) -0.2458(12) 0.094(6) Uani 1 1 d . . . . .
H46 H 0.751716 0.300057 -0.272040 0.112 Uiso 1 1 calc R . . . .
C40 C 0.7360(8) 0.0011(10) -0.0253(11) 0.088(5) Uani 1 1 d . . . . .
H40 H 0.743239 -0.045343 -0.008449 0.105 Uiso 1 1 calc R . . . .
C1 C 0.6194(9) 0.5109(10) 0.0539(14) 0.094(6) Uani 1 1 d . . . . .
H1 H 0.652808 0.508520 0.099324 0.113 Uiso 1 1 calc R . . . .
C19 C 0.6290(7) 0.4197(10) 0.2582(13) 0.078(5) Uani 1 1 d . . . . .
C8 C 0.4366(8) 0.3223(15) -0.1100(13) 0.101(7) Uani 1 1 d . . . . .
H8 H 0.402555 0.316163 -0.150736 0.121 Uiso 1 1 calc R . . . .
C9 C 0.4637(8) 0.2701(12) -0.0549(14) 0.098(6) Uani 1 1 d . U . . .
C5 C 0.5375(8) 0.4557(12) -0.0349(12) 0.084(6) Uani 1 1 d . . . . .
C21 C 0.7070(7) 0.4092(10) 0.2582(12) 0.083(5) Uani 1 1 d . . . . .
C28 C 0.6206(8) 0.0186(13) 0.0694(16) 0.107(7) Uani 1 1 d . . . . .
H28 H 0.614344 -0.017031 0.031396 0.128 Uiso 1 1 calc R . . . .
C47 C 0.7149(8) 0.3732(11) -0.2557(13) 0.089(6) Uani 1 1 d . . . . .
H47 H 0.716917 0.405831 -0.289930 0.106 Uiso 1 1 calc R . . . .
C22 C 0.7624(8) 0.4192(13) 0.3092(13) 0.114(7) Uani 1 1 d . U . . .
H22A H 0.776758 0.399865 0.364784 0.170 Uiso 1 1 calc GR . . . .
H22B H 0.769991 0.468132 0.313818 0.170 Uiso 1 1 calc GR . . . .
H22C H 0.776290 0.395894 0.281866 0.170 Uiso 1 1 calc GR . . . .
C12 C 0.4452(6) 0.1337(8) -0.1211(9) 0.112(5) Uani 1 1 d . U . . .
C17 C 0.4823(5) 0.0826(9) -0.0849(7) 0.123(5) Uani 1 1 d G U . . .
H17 H 0.503793 0.079307 -0.026254 0.148 Uiso 1 1 calc R . . . .
C16 C 0.4873(5) 0.0365(8) -0.1364(11) 0.131(5) Uani 1 1 d G U . . .
H16 H 0.512103 0.002388 -0.112156 0.158 Uiso 1 1 calc R . . . .
C15 C 0.4552(6) 0.0415(8) -0.2241(10) 0.128(5) Uani 1 1 d G U . . .
H15 H 0.458504 0.010668 -0.258491 0.153 Uiso 1 1 calc R . . . .
C14 C 0.4181(6) 0.0925(9) -0.2603(7) 0.123(5) Uani 1 1 d G U . . .
H14 H 0.396594 0.095866 -0.318926 0.148 Uiso 1 1 calc R . . . .
C13 C 0.4131(5) 0.1386(7) -0.2088(10) 0.114(5) Uani 1 1 d G U . . .
H13 H 0.388283 0.172786 -0.233026 0.136 Uiso 1 1 calc R . . . .
B1 B 0.6987(6) 0.2207(10) -0.1011(11) 0.058(4) Uani 1 1 d . . . . .
C27 C 0.6316(9) 0.0044(13) 0.1477(17) 0.108(7) Uani 1 1 d . U . . .
H27 H 0.632672 -0.042484 0.161311 0.130 Uiso 1 1 calc R . . . .
C7 C 0.4595(8) 0.3843(15) -0.1057(12) 0.102(7) Uani 1 1 d . . . . .
H7 H 0.441659 0.420914 -0.142601 0.122 Uiso 1 1 calc R . . . .
C26 C 0.6411(7) 0.0497(12) 0.2065(14) 0.093(6) Uani 1 1 d . . . . .
H26 H 0.647406 0.034793 0.258213 0.112 Uiso 1 1 calc R . . . .
C24 C 0.6426(8) 0.1791(14) 0.2406(13) 0.097(6) Uani 1 1 d . . . . .
H24 H 0.648908 0.169363 0.293729 0.116 Uiso 1 1 calc R . . . .
C25 C 0.6415(8) 0.1245(10) 0.1896(12) 0.085(5) Uani 1 1 d . U . . .
C4 C 0.5199(10) 0.5209(13) -0.0794(14) 0.103(7) Uani 1 1 d . . . . .
H4 H 0.486009 0.524415 -0.122503 0.124 Uiso 1 1 calc R . . . .
C3 C 0.5489(11) 0.5770(15) -0.0633(15) 0.119(8) Uani 1 1 d . . . . .
H3 H 0.536156 0.617347 -0.095766 0.142 Uiso 1 1 calc R . . . .
C18 C 0.6100(9) 0.4455(12) 0.3110(13) 0.110(7) Uani 1 1 d . . . . .
H18A H 0.591083 0.487670 0.286649 0.165 Uiso 1 1 calc GR . . . .
H18B H 0.637954 0.454571 0.367836 0.165 Uiso 1 1 calc GR . . . .
H18C H 0.588843 0.410496 0.311979 0.165 Uiso 1 1 calc GR . . . .
C2 C 0.6002(10) 0.5720(14) 0.0061(16) 0.116(7) Uani 1 1 d . U . . .
H2 H 0.621200 0.610281 0.019686 0.140 Uiso 1 1 calc R . . . .
Cl2 Cl 0.5307(3) 0.2352(4) -0.1599(5) 0.154(3) Uiso 1 1 d D U . . .
C50 C 0.4701(16) 0.273(2) -0.256(3) 0.157(7) Uiso 0.5 1 d D U . . .
Cl1 Cl 0.500000 0.3654(7) -0.250000 0.172(4) Uiso 1 2 d DS TU P . .
C54 C 0.8679(16) 0.232(2) 0.579(3) 0.210(11) Uiso 1 1 d D U . . .
C52 C 0.7673(18) 0.289(3) 0.430(3) 0.241(12) Uiso 1 1 d D U . . .
C55 C 0.9238(15) 0.247(2) 0.653(2) 0.224(12) Uiso 1 1 d D U . . .
C53 C 0.8208(17) 0.262(3) 0.507(3) 0.244(11) Uiso 1 1 d D U . . .
C51 C 0.745(2) 0.241(3) 0.453(3) 0.274(14) Uiso 1 1 d D U . . .
C56 C 0.9693(13) 0.2290(19) 0.767(2) 0.185(13) Uiso 1 1 d 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
Ir1 O3 2.156(11) . ?
Ir1 N2 2.005(14) . ?
Ir1 O4 2.135(12) . ?
Ir1 N1 2.044(16) . ?
Ir1 C33 2.001(16) . ?
Ir1 C11 1.96(2) . ?
S1 O2 1.414(16) . ?
S1 O1 1.465(16) . ?
S1 C9 1.79(2) . ?
S1 C12 1.746(14) . ?
O6 C37 1.388(17) . ?
O6 C38 1.364(19) . ?
O5 C35 1.420(18) . ?
O5 C49 1.359(18) . ?
O3 C19 1.27(2) . ?
N2 C31 1.38(2) . ?
N2 C23 1.318(19) . ?
O4 C21 1.26(2) . ?
N1 C1 1.38(2) . ?
N1 C5 1.40(2) . ?
C33 C34 1.39(2) . ?
C33 C32 1.42(2) . ?
C34 C35 1.38(2) . ?
C37 C32 1.41(2) . ?
C37 C36 1.38(2) . ?
C32 C31 1.48(2) . ?
C44 C45 1.42(2) . ?
C44 C49 1.40(2) . ?
C44 B1 1.54(2) . ?
C31 C30 1.44(2) . ?
C35 C36 1.38(2) . ?
C45 C46 1.42(2) . ?
C36 B1 1.53(2) . ?
C49 C48 1.41(2) . ?
C30 C29 1.40(2) . ?
C30 C25 1.45(2) . ?
C43 C38 1.45(2) . ?
C43 C42 1.42(2) . ?
C43 B1 1.50(2) . ?
C38 C39 1.35(2) . ?
C42 C41 1.35(2) . ?
C10 C11 1.43(3) . ?
C10 C9 1.39(2) . ?
C48 C47 1.34(3) . ?
C41 C40 1.38(2) . ?
C39 C40 1.39(2) . ?
C29 C28 1.42(3) . ?
C23 C24 1.28(3) . ?
C6 C11 1.40(3) . ?
C6 C5 1.47(3) . ?
C6 C7 1.42(3) . ?
C20 C19 1.37(2) . ?
C20 C21 1.39(3) . ?
C46 C47 1.33(3) . ?
C1 C2 1.40(3) . ?
C19 C18 1.52(2) . ?
C8 C9 1.35(3) . ?
C8 C7 1.37(3) . ?
C5 C4 1.44(3) . ?
C21 C22 1.49(3) . ?
C28 C27 1.35(3) . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C27 C26 1.31(3) . ?
C26 C25 1.47(3) . ?
C24 C25 1.41(3) . ?
C4 C3 1.34(3) . ?
C3 C2 1.43(3) . ?
Cl2 C50 1.73(6) 2_654 ?
Cl2 C50 1.92(4) . ?
C50 C50 1.79(10) 2_654 ?
C50 Cl1 1.99(4) . ?
C54 C55 1.57(4) . ?
C54 C53 1.48(4) . ?
C52 C53 1.60(4) . ?
C52 C51 1.37(4) . ?
C55 C56 1.86(4) . ?
C51 C51 1.67(10) 7_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 O3 94.6(5) . . ?
N2 Ir1 O4 88.5(5) . . ?
N2 Ir1 N1 174.5(6) . . ?
O4 Ir1 O3 87.2(5) . . ?
N1 Ir1 O3 88.0(5) . . ?
N1 Ir1 O4 96.5(6) . . ?
C33 Ir1 O3 176.0(5) . . ?
C33 Ir1 N2 81.8(6) . . ?
C33 Ir1 O4 90.9(5) . . ?
C33 Ir1 N1 95.8(6) . . ?
C11 Ir1 O3 91.0(5) . . ?
C11 Ir1 N2 93.7(6) . . ?
C11 Ir1 O4 177.3(6) . . ?
C11 Ir1 N1 81.4(7) . . ?
C11 Ir1 C33 91.0(6) . . ?
O2 S1 O1 121.4(10) . . ?
O2 S1 C9 108.3(11) . . ?
O2 S1 C12 105.9(11) . . ?
O1 S1 C9 107.7(14) . . ?
O1 S1 C12 107.1(10) . . ?
C12 S1 C9 105.3(9) . . ?
C38 O6 C37 124.1(12) . . ?
C49 O5 C35 122.5(12) . . ?
C19 O3 Ir1 125.5(11) . . ?
C31 N2 Ir1 114.6(10) . . ?
C23 N2 Ir1 127.0(12) . . ?
C23 N2 C31 118.2(16) . . ?
C21 O4 Ir1 125.5(12) . . ?
C1 N1 Ir1 122.6(14) . . ?
C1 N1 C5 122.4(18) . . ?
C5 N1 Ir1 115.0(14) . . ?
C34 C33 Ir1 125.4(13) . . ?
C34 C33 C32 120.4(15) . . ?
C32 C33 Ir1 113.8(11) . . ?
C35 C34 C33 117.7(15) . . ?
O6 C37 C32 117.3(13) . . ?
C36 C37 O6 119.3(13) . . ?
C36 C37 C32 123.1(14) . . ?
C33 C32 C31 113.7(14) . . ?
C37 C32 C33 117.2(14) . . ?
C37 C32 C31 128.0(14) . . ?
C45 C44 B1 125.3(15) . . ?
C49 C44 C45 114.0(14) . . ?
C49 C44 B1 120.7(14) . . ?
N2 C31 C32 113.9(15) . . ?
N2 C31 C30 119.8(15) . . ?
C30 C31 C32 126.1(15) . . ?
C34 C35 O5 114.6(14) . . ?
C34 C35 C36 125.1(15) . . ?
C36 C35 O5 119.9(14) . . ?
C44 C45 C46 121.6(17) . . ?
C37 C36 C35 115.8(14) . . ?
C37 C36 B1 121.5(14) . . ?
C35 C36 B1 122.7(15) . . ?
O5 C49 C44 122.2(14) . . ?
O5 C49 C48 114.6(15) . . ?
C44 C49 C48 123.0(16) . . ?
C31 C30 C25 114.5(15) . . ?
C29 C30 C31 125.7(16) . . ?
C29 C30 C25 119.8(17) . . ?
C38 C43 B1 116.9(14) . . ?
C42 C43 C38 112.2(16) . . ?
C42 C43 B1 130.9(15) . . ?
O6 C38 C43 121.8(14) . . ?
C39 C38 O6 115.6(15) . . ?
C39 C38 C43 122.4(16) . . ?
C41 C42 C43 123.5(17) . . ?
C9 C10 C11 119.6(18) . . ?
C47 C48 C49 119.6(19) . . ?
C42 C41 C40 123.3(18) . . ?
C38 C39 C40 122.9(17) . . ?
C30 C29 C28 120(2) . . ?
C24 C23 N2 126.2(18) . . ?
C11 C6 C5 116.4(19) . . ?
C11 C6 C7 125(2) . . ?
C7 C6 C5 119(2) . . ?
C19 C20 C21 130.8(18) . . ?
C10 C11 Ir1 130.0(12) . . ?
C6 C11 Ir1 115.2(17) . . ?
C6 C11 C10 114.7(18) . . ?
C47 C46 C45 119.8(19) . . ?
C41 C40 C39 115.7(18) . . ?
N1 C1 C2 119(2) . . ?
O3 C19 C20 124.7(16) . . ?
O3 C19 C18 117.3(17) . . ?
C20 C19 C18 117.9(18) . . ?
C9 C8 C7 120(2) . . ?
C10 C9 S1 115.4(18) . . ?
C8 C9 S1 120.9(19) . . ?
C8 C9 C10 124(2) . . ?
N1 C5 C6 111.8(17) . . ?
N1 C5 C4 116(2) . . ?
C4 C5 C6 132(2) . . ?
O4 C21 C20 125.0(17) . . ?
O4 C21 C22 114.3(17) . . ?
C20 C21 C22 120.6(17) . . ?
C27 C28 C29 118(2) . . ?
C46 C47 C48 122(2) . . ?
C17 C12 S1 121.6(10) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 S1 118.2(10) . . ?
C16 C17 C12 120.0 . . ?
C17 C16 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C36 B1 C44 111.8(14) . . ?
C43 B1 C44 132.4(14) . . ?
C43 B1 C36 115.8(14) . . ?
C26 C27 C28 127(2) . . ?
C8 C7 C6 117(2) . . ?
C27 C26 C25 119(2) . . ?
C23 C24 C25 119.6(18) . . ?
C30 C25 C26 116.2(18) . . ?
C24 C25 C30 118.3(18) . . ?
C24 C25 C26 124.8(18) . . ?
C3 C4 C5 125(2) . . ?
C4 C3 C2 117(3) . . ?
C1 C2 C3 121(3) . . ?
C50 Cl2 C50 59(3) 2_654 . ?
Cl2 C50 Cl2 102(3) 2_654 . ?
Cl2 C50 C50 66(3) 2_654 2_654 ?
Cl2 C50 Cl1 94.5(18) . . ?
Cl2 C50 Cl1 101(3) 2_654 . ?
C50 C50 Cl2 56(2) 2_654 . ?
C50 C50 Cl1 63.2(15) 2_654 . ?
C50 Cl1 C50 54(3) . 2_654 ?
C53 C54 C55 145(4) . . ?
C51 C52 C53 89(4) . . ?
C54 C55 C56 140(3) . . ?
C54 C53 C52 174(5) . . ?
C52 C51 C51 112(6) . 7_656 ?


_olex2_submission_special_instructions 'No special instructions were received'
