# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_IrBNacac
_database_code_depnum_ccdc_archive 'CCDC 2209564'
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H33 B Ir N3 O6), 3(C H2 Cl2)'
_chemical_formula_sum            'C105 H72 B2 Cl6 Ir2 N6 O12'
_chemical_formula_weight         2228.40
_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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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                   12.8234(6)
_cell_length_b                   13.7765(6)
_cell_length_c                   15.0704(7)
_cell_angle_alpha                62.941(2)
_cell_angle_beta                 83.140(2)
_cell_angle_gamma                69.284(2)
_cell_volume                     2214.89(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7282
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.3587.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41809
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6654
_reflns_number_total             7774
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.066
_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)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48A-Cl4A
 1.67 with sigma of 0.02
 Cl3A-C48A
 1.67 with sigma of 0.02
 C48-Cl3
 1.67 with sigma of 0.02
 C48-Cl4
 1.67 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C48 \\sim Cl3A \\sim Cl4A \\sim C48A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl3) = Uanis(Cl4A)
Uanis(Cl4) = Uanis(Cl3A)
4. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C48(0.5) H48A(0.5) H48B(0.5) Cl3A(0.5) Cl4A(0.5)
 C48A(0.5) H48C(0.5) H48D(0.5) Cl1(0.5) Cl2(0.5) C47(0.5) H47A(0.5) H47B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C48A(H48C,H48D), C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C51(H51)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.61411(2) 0.76837(2) 0.76940(2) 0.02880(11) Uani 1 1 d . . . . .
O1 O 0.8030(5) 1.0845(5) 0.3942(4) 0.0470(13) Uani 1 1 d . . . . .
O2 O 0.8689(4) 0.7128(4) 0.6795(4) 0.0414(12) Uani 1 1 d . . . . .
O3 O 0.8565(5) 0.7663(5) 1.1033(4) 0.0447(12) Uani 1 1 d . . . . .
O4 O 0.6032(4) 0.9921(4) 0.8157(4) 0.0398(11) Uani 1 1 d . . . . .
O5 O 0.5427(4) 0.7220(4) 0.6808(4) 0.0396(11) Uani 1 1 d . . . . .
O6 O 0.5163(4) 0.6968(4) 0.8889(4) 0.0386(11) Uani 1 1 d . . . . .
N1 N 0.7339(5) 0.6087(5) 0.8312(4) 0.0344(13) Uani 1 1 d . . . . .
N2 N 0.7120(6) 0.9804(6) 0.9715(5) 0.0415(14) Uani 1 1 d . . . . .
N008 N 0.4896(5) 0.9265(5) 0.7083(4) 0.0362(13) Uani 1 1 d . . . . .
C1 C 0.3871(6) 0.9478(7) 0.7461(5) 0.0365(15) Uani 1 1 d . . . . .
H1 H 0.3730 0.8900 0.8068 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3033(6) 1.0519(7) 0.6976(5) 0.0418(17) Uani 1 1 d . . . . .
H2 H 0.2318 1.0658 0.7248 0.050 Uiso 1 1 calc R . . . .
C3 C 0.3233(6) 1.1364(7) 0.6089(6) 0.0438(18) Uani 1 1 d . . . . .
H3 H 0.2661 1.2088 0.5748 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4288(7) 1.1132(7) 0.5708(6) 0.0451(18) Uani 1 1 d . . . . .
H4 H 0.4444 1.1697 0.5100 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5109(6) 1.0073(6) 0.6221(5) 0.0314(14) Uani 1 1 d . . . . .
C6 C 0.6245(6) 0.9713(6) 0.5896(5) 0.0330(15) Uani 1 1 d . . . . .
C7 C 0.6615(6) 1.0462(6) 0.5048(5) 0.0374(16) Uani 1 1 d . . . . .
H7 H 0.6136 1.1229 0.4656 0.045 Uiso 1 1 calc R . . . .
C8 C 0.7693(7) 1.0068(7) 0.4785(5) 0.0394(17) Uani 1 1 d . . . . .
C9 C 0.8425(7) 0.8949(7) 0.5346(5) 0.0386(16) Uani 1 1 d . . . . .
C10 C 0.8003(6) 0.8232(6) 0.6202(5) 0.0333(15) Uani 1 1 d . . . . .
C11 C 0.6907(6) 0.8574(7) 0.6517(5) 0.0376(16) Uani 1 1 d . . . . .
C12 C 0.9111(7) 1.0553(7) 0.3640(5) 0.0403(17) Uani 1 1 d . . . . .
C13 C 0.9284(8) 1.1480(8) 0.2798(6) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.8696 1.2197 0.2482 0.062 Uiso 1 1 calc R . . . .
C14 C 1.0369(9) 1.1306(9) 0.2437(6) 0.057(3) Uani 1 1 d . . . . .
H14 H 1.0519 1.1916 0.1865 0.069 Uiso 1 1 calc R . . . .
C15 C 1.1221(8) 1.0251(9) 0.2909(7) 0.056(2) Uani 1 1 d . . . . .
H15 H 1.1951 1.0142 0.2666 0.068 Uiso 1 1 calc R . . . .
C16 C 1.0998(8) 0.9369(8) 0.3728(6) 0.052(2) Uani 1 1 d . . . . .
H16 H 1.1586 0.8651 0.4041 0.062 Uiso 1 1 calc R . . . .
C17 C 0.9917(7) 0.9483(7) 0.4130(6) 0.0440(19) Uani 1 1 d . . . . .
C18 C 1.0296(7) 0.7282(8) 0.5744(6) 0.0475(19) Uani 1 1 d . . . . .
C19 C 1.1390(8) 0.6639(9) 0.5631(8) 0.066(3) Uani 1 1 d . . . . .
H19 H 1.1778 0.7009 0.5074 0.080 Uiso 1 1 calc R . . . .
C20 C 1.1917(8) 0.5519(10) 0.6276(8) 0.083(4) Uani 1 1 d . . . . .
H20 H 1.2658 0.5124 0.6169 0.099 Uiso 1 1 calc R . . . .
C21 C 1.1375(9) 0.4953(10) 0.7092(8) 0.078(3) Uani 1 1 d . . . . .
H21 H 1.1750 0.4175 0.7555 0.094 Uiso 1 1 calc R . . . .
C22 C 1.0289(7) 0.5516(8) 0.7235(7) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.9906 0.5121 0.7783 0.071 Uiso 1 1 calc R . . . .
C23 C 0.9761(7) 0.6668(7) 0.6568(6) 0.0446(18) Uani 1 1 d . . . . .
C24 C 0.7494(6) 0.5245(6) 0.8034(5) 0.0376(16) Uani 1 1 d . . . . .
H24 H 0.7083 0.5423 0.7463 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8229(7) 0.4135(7) 0.8547(6) 0.0431(18) Uani 1 1 d . . . . .
H25 H 0.8315 0.3557 0.8339 0.052 Uiso 1 1 calc R . . . .
C26 C 0.8845(6) 0.3877(7) 0.9379(6) 0.0415(17) Uani 1 1 d . . . . .
H26 H 0.9354 0.3119 0.9750 0.050 Uiso 1 1 calc R . . . .
C27 C 0.8699(6) 0.4743(6) 0.9648(6) 0.0389(16) Uani 1 1 d . . . . .
H27 H 0.9125 0.4587 1.0201 0.047 Uiso 1 1 calc R . . . .
C28 C 0.7936(6) 0.5843(6) 0.9120(5) 0.0311(14) Uani 1 1 d . . . . .
C29 C 0.7719(6) 0.6845(6) 0.9303(5) 0.0325(14) Uani 1 1 d . . . . .
C30 C 0.8279(6) 0.6770(6) 1.0100(5) 0.0340(15) Uani 1 1 d . . . . .
H30 H 0.8793 0.6053 1.0545 0.041 Uiso 1 1 calc R . . . .
C31 C 0.8065(6) 0.7751(6) 1.0215(5) 0.0352(15) Uani 1 1 d . . . . .
C32 C 0.7317(6) 0.8803(6) 0.9571(5) 0.0318(14) Uani 1 1 d . . . . .
C33 C 0.6765(6) 0.8849(6) 0.8802(5) 0.0311(14) Uani 1 1 d . . . . .
C34 C 0.6922(6) 0.7882(6) 0.8637(5) 0.0326(15) Uani 1 1 d . . . . .
C35 C 0.7928(6) 0.9767(7) 1.0299(5) 0.0363(16) Uani 1 1 d . . . . .
C36 C 0.8641(6) 0.8691(7) 1.0942(5) 0.0374(16) Uani 1 1 d . . . . .
C37 C 0.9466(6) 0.8575(7) 1.1534(6) 0.0426(17) Uani 1 1 d . . . . .
H37 H 0.9948 0.7826 1.1964 0.051 Uiso 1 1 calc R . . . .
C38 C 0.9589(7) 0.9542(8) 1.1503(6) 0.0482(19) Uani 1 1 d . . . . .
H38 H 1.0131 0.9474 1.1925 0.058 Uiso 1 1 calc R . . . .
C39 C 0.8891(7) 1.0631(8) 1.0830(7) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.8973 1.1308 1.0790 0.063 Uiso 1 1 calc R . . . .
C40 C 0.8093(7) 1.0741(7) 1.0229(6) 0.0451(18) Uani 1 1 d . . . . .
H40 H 0.7649 1.1490 0.9762 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6104(6) 1.0726(7) 0.9276(5) 0.0395(17) Uani 1 1 d . . . . .
C42 C 0.5567(7) 1.1576(7) 0.9604(6) 0.0434(18) Uani 1 1 d . . . . .
H42 H 0.5871 1.1534 1.0171 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4626(7) 1.2451(8) 0.9128(6) 0.049(2) Uani 1 1 d . . . . .
H43 H 0.4299 1.3039 0.9344 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4119(7) 1.2513(8) 0.8318(7) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.3465 1.3141 0.7977 0.063 Uiso 1 1 calc R . . . .
C45 C 0.4600(7) 1.1628(7) 0.8026(6) 0.0414(17) Uani 1 1 d . . . . .
H45 H 0.4251 1.1630 0.7502 0.050 Uiso 1 1 calc R . . . .
C46 C 0.5581(6) 1.0750(6) 0.8497(5) 0.0353(15) Uani 1 1 d . . . . .
C49 C 0.3779(7) 0.6189(8) 0.9739(7) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.4231 0.5905 1.0343 0.083 Uiso 1 1 calc GR . . . .
H49B H 0.3516 0.5581 0.9785 0.083 Uiso 1 1 calc GR . . . .
H49C H 0.3136 0.6873 0.9671 0.083 Uiso 1 1 calc GR . . . .
C50 C 0.4474(6) 0.6508(6) 0.8846(6) 0.0403(17) Uani 1 1 d . . . . .
C51 C 0.4282(7) 0.6312(7) 0.8052(6) 0.0477(19) Uani 1 1 d . . . . .
H51 H 0.3785 0.5898 0.8166 0.057 Uiso 1 1 calc R . . . .
C52 C 0.4731(7) 0.6652(7) 0.7129(6) 0.0457(19) Uani 1 1 d . . . . .
C53 C 0.4400(10) 0.6326(9) 0.6393(8) 0.072(3) Uani 1 1 d . . . . .
H53A H 0.3648 0.6845 0.6104 0.108 Uiso 1 1 calc GR . . . .
H53B H 0.4408 0.5525 0.6741 0.108 Uiso 1 1 calc GR . . . .
H53C H 0.4930 0.6399 0.5861 0.108 Uiso 1 1 calc GR . . . .
B1 B 0.9609(8) 0.8551(8) 0.5053(6) 0.042(2) Uani 1 1 d . . . . .
Cl3 Cl 0.602(2) 1.3046(17) 0.6023(15) 0.194(6) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.7562(13) 1.3612(14) 0.6691(10) 0.181(3) Uani 0.5 1 d D U P A 1
C48 C 0.668(2) 1.288(3) 0.7000(17) 0.091(7) Uani 0.5 1 d D U P A 1
H48A H 0.6119 1.3131 0.7432 0.109 Uiso 0.5 1 calc R . P A 1
H48B H 0.7101 1.2044 0.7395 0.109 Uiso 0.5 1 calc R . P A 1
Cl3A Cl 0.7619(14) 1.2435(14) 0.7375(10) 0.181(3) Uani 0.5 1 d D U P B 2
Cl4A Cl 0.585(2) 1.3727(17) 0.5934(16) 0.194(6) Uani 0.5 1 d D U P B 2
C48A C 0.638(2) 1.348(3) 0.706(2) 0.142(12) Uani 0.5 1 d D U P B 2
H48C H 0.6451 1.4206 0.6989 0.171 Uiso 0.5 1 calc R . P B 2
H48D H 0.5852 1.3262 0.7588 0.171 Uiso 0.5 1 calc R . P B 2
Cl1 Cl 0.8316(12) 0.5396(12) 0.5605(9) 0.173(5) Uani 0.5 1 d . . P C -1
Cl2 Cl 0.9628(13) 0.6482(11) 0.3942(9) 0.181(5) Uani 0.5 1 d . . P C -1
C47 C 0.964(4) 0.511(6) 0.514(3) 0.143(17) Uani 0.5 1 d . . P C -1
H47A H 0.9821 0.4438 0.4992 0.172 Uiso 0.5 1 calc R . P C -1
H47B H 1.0210 0.4921 0.5639 0.172 Uiso 0.5 1 calc R . P C -1


_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 O5 2.124(5) . ?
Ir1 O6 2.123(5) . ?
Ir1 N1 2.038(6) . ?
Ir1 N008 2.051(6) . ?
Ir1 C11 2.018(7) . ?
Ir1 C34 1.996(7) . ?
O1 C8 1.381(8) . ?
O1 C12 1.383(9) . ?
O2 C10 1.375(9) . ?
O2 C23 1.370(9) . ?
O3 C31 1.395(9) . ?
O3 C36 1.396(9) . ?
O4 C33 1.393(8) . ?
O4 C46 1.378(9) . ?
O5 C52 1.300(9) . ?
O6 C50 1.278(9) . ?
N1 C24 1.348(9) . ?
N1 C28 1.361(9) . ?
N2 C32 1.423(9) . ?
N2 C35 1.411(9) . ?
N2 C41 1.421(10) . ?
N008 C1 1.357(9) . ?
N008 C5 1.348(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(11) . ?
C5 C6 1.465(10) . ?
C6 C7 1.388(10) . ?
C6 C11 1.403(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(11) . ?
C8 C9 1.398(11) . ?
C9 C10 1.408(10) . ?
C9 B1 1.508(12) . ?
C10 C11 1.414(10) . ?
C12 C13 1.396(11) . ?
C12 C17 1.378(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.430(11) . ?
C17 B1 1.530(11) . ?
C18 C19 1.408(13) . ?
C18 C23 1.407(11) . ?
C18 B1 1.546(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.356(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(10) . ?
C28 C29 1.455(10) . ?
C29 C30 1.417(10) . ?
C29 C34 1.414(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.368(10) . ?
C31 C32 1.386(10) . ?
C32 C33 1.395(10) . ?
C33 C34 1.406(10) . ?
C35 C36 1.385(11) . ?
C35 C40 1.387(10) . ?
C36 C37 1.385(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(11) . ?
C41 C46 1.402(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.406(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.500(10) . ?
C50 C51 1.406(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(12) . ?
C52 C53 1.519(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Cl3 C48 1.672(17) . ?
Cl4 C48 1.664(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl3A C48A 1.667(19) . ?
Cl4A C48A 1.743(19) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
Cl1 C47 1.74(4) . ?
Cl2 C47 1.93(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 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
O6 Ir1 O5 89.28(19) . . ?
N1 Ir1 O5 92.1(2) . . ?
N1 Ir1 O6 85.6(2) . . ?
N1 Ir1 N008 178.1(2) . . ?
N008 Ir1 O5 86.7(2) . . ?
N008 Ir1 O6 92.9(2) . . ?
C11 Ir1 O5 91.7(2) . . ?
C11 Ir1 O6 172.2(3) . . ?
C11 Ir1 N1 102.1(3) . . ?
C11 Ir1 N008 79.4(3) . . ?
C34 Ir1 O5 172.0(2) . . ?
C34 Ir1 O6 87.9(2) . . ?
C34 Ir1 N1 80.2(3) . . ?
C34 Ir1 N008 101.0(3) . . ?
C34 Ir1 C11 92.1(3) . . ?
C8 O1 C12 121.1(6) . . ?
C23 O2 C10 122.7(6) . . ?
C31 O3 C36 115.7(6) . . ?
C46 O4 C33 117.9(5) . . ?
C52 O5 Ir1 124.2(5) . . ?
C50 O6 Ir1 124.5(5) . . ?
C24 N1 Ir1 124.5(5) . . ?
C24 N1 C28 119.1(6) . . ?
C28 N1 Ir1 116.0(5) . . ?
C35 N2 C32 117.1(6) . . ?
C35 N2 C41 126.9(6) . . ?
C41 N2 C32 116.0(6) . . ?
C1 N008 Ir1 122.9(5) . . ?
C5 N008 Ir1 116.4(5) . . ?
C5 N008 C1 120.4(6) . . ?
N008 C1 H1 119.6 . . ?
N008 C1 C2 120.8(7) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
N008 C5 C4 120.7(7) . . ?
N008 C5 C6 114.2(6) . . ?
C4 C5 C6 125.1(6) . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 C11 124.1(7) . . ?
C11 C6 C5 114.5(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(7) . . ?
C8 C7 H7 120.7 . . ?
O1 C8 C9 121.1(7) . . ?
C7 C8 O1 116.6(7) . . ?
C7 C8 C9 122.3(6) . . ?
C8 C9 C10 116.5(7) . . ?
C8 C9 B1 121.1(7) . . ?
C10 C9 B1 122.3(7) . . ?
O2 C10 C9 119.3(6) . . ?
O2 C10 C11 116.3(6) . . ?
C9 C10 C11 124.4(7) . . ?
C6 C11 Ir1 115.3(5) . . ?
C6 C11 C10 114.2(6) . . ?
C10 C11 Ir1 130.5(6) . . ?
O1 C12 C13 111.6(8) . . ?
C17 C12 O1 123.6(6) . . ?
C17 C12 C13 124.8(8) . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.1(9) . . ?
C14 C13 H13 121.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(9) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 115.1(7) . . ?
C12 C17 B1 119.0(7) . . ?
C16 C17 B1 125.9(8) . . ?
C19 C18 B1 127.8(7) . . ?
C23 C18 C19 115.2(8) . . ?
C23 C18 B1 117.0(7) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 C18 123.3(8) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(10) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(10) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(8) . . ?
C23 C22 H22 120.3 . . ?
O2 C23 C18 124.2(7) . . ?
O2 C23 C22 113.6(7) . . ?
C22 C23 C18 122.2(8) . . ?
N1 C24 H24 118.8 . . ?
N1 C24 C25 122.4(7) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(7) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(7) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(7) . . ?
C28 C27 H27 119.7 . . ?
N1 C28 C27 120.4(6) . . ?
N1 C28 C29 113.0(6) . . ?
C27 C28 C29 126.5(7) . . ?
C30 C29 C28 121.4(6) . . ?
C34 C29 C28 115.6(6) . . ?
C34 C29 C30 123.0(6) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 O3 118.6(7) . . ?
C30 C31 C32 121.3(7) . . ?
C32 C31 O3 120.0(6) . . ?
C31 C32 N2 119.5(6) . . ?
C31 C32 C33 118.9(6) . . ?
C33 C32 N2 121.6(6) . . ?
O4 C33 C32 117.6(6) . . ?
O4 C33 C34 118.7(6) . . ?
C32 C33 C34 123.7(7) . . ?
C29 C34 Ir1 114.0(5) . . ?
C33 C34 Ir1 131.4(5) . . ?
C33 C34 C29 114.4(6) . . ?
C36 C35 N2 118.0(7) . . ?
C36 C35 C40 117.9(7) . . ?
C40 C35 N2 124.0(7) . . ?
C35 C36 O3 121.9(7) . . ?
C35 C36 C37 121.8(7) . . ?
C37 C36 O3 116.3(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.1(8) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(8) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 N2 124.2(7) . . ?
C46 C41 N2 117.6(7) . . ?
C46 C41 C42 118.1(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(8) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(8) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.5(8) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45 120.0 . . ?
O4 C46 C41 121.7(7) . . ?
O4 C46 C45 117.3(6) . . ?
C45 C46 C41 120.9(7) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O6 C50 C49 114.9(7) . . ?
O6 C50 C51 127.2(7) . . ?
C51 C50 C49 117.9(7) . . ?
C50 C51 H51 116.3 . . ?
C52 C51 C50 127.5(7) . . ?
C52 C51 H51 116.3 . . ?
O5 C52 C51 127.1(7) . . ?
O5 C52 C53 115.3(8) . . ?
C51 C52 C53 117.6(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C9 B1 C17 114.0(8) . . ?
C9 B1 C18 114.3(6) . . ?
C17 B1 C18 131.7(8) . . ?
Cl3 C48 H48A 108.8 . . ?
Cl3 C48 H48B 108.8 . . ?
Cl4 C48 Cl3 113.9(17) . . ?
Cl4 C48 H48A 108.8 . . ?
Cl4 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
Cl3A C48A Cl4A 110.5(19) . . ?
Cl3A C48A H48C 109.5 . . ?
Cl3A C48A H48D 109.5 . . ?
Cl4A C48A H48C 109.5 . . ?
Cl4A C48A H48D 109.5 . . ?
H48C C48A H48D 108.1 . . ?
Cl1 C47 Cl2 107(4) . . ?
Cl1 C47 H47A 110.3 . . ?
Cl1 C47 H47B 110.3 . . ?
Cl2 C47 H47A 110.3 . . ?
Cl2 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
