# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 2305887'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Ir N6, Cl, 1.5[C4H10O]'
_chemical_formula_sum            'C44 H41 Cl Ir N6 O1.50'
_chemical_formula_weight         905.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C312 H224 Cl8 Ir8 N72 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   25.9468(6)
_cell_length_b                   13.8283(2)
_cell_length_c                   24.2672(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.536(3)
_cell_angle_gamma                90
_cell_volume                     8042.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26266
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      68.2170
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40499
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.481
_diffrn_reflns_theta_min         3.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -32.00   0.50    0.50    --  -38.50 -32.00  81.00  142
  2  ω    -45.00  26.00   0.50    0.50    --  -38.50  32.00-119.00  142
  3  ω    -21.00  50.00   0.50    0.50    --   43.40 -32.00  81.00  142
  4  ω     37.00 108.00   0.50    0.50    --   43.40  32.00-119.00  142
  5  ω     29.00 100.00   0.50    2.00    --   93.53 -32.00  81.00  142
  6  ω     87.00 158.00   0.50    2.00    --   93.53  32.00-119.00  142
  7  ω    -45.00  30.00   0.50    0.50    --  -38.50  21.00 -30.00  150
  8  ω   -107.00 -32.00   0.50    0.50    --  -38.50 -21.00   0.00  150
  9  ω    -45.00  26.00   0.50    0.50    --  -38.50  32.00  90.00  142
 10  ω    -29.00  58.00   0.50    0.50    --   43.40 -11.00 -90.00  174
 11  ω      8.00  78.00   0.50    0.50    --   43.40-104.00  60.00  140
 12  ω     35.00  98.00   0.50    0.50    --   43.40-138.00-180.00  126
 13  ω     32.00 105.00   0.50    0.50    --   43.40  43.00 120.00  146
 14  ω     89.00 160.00   0.50    2.00    --   93.53  25.00-180.00  142
 15  ω    104.00 157.00   0.50    2.00    --   93.53  77.00 -30.00  106
 16  ω    104.00 157.00   0.50    2.00    --   93.53  77.00  30.00  106
 17  ω    102.00 157.00   0.50    2.00    --   93.53 117.00  90.00  110
 18  ω     32.00 106.00   0.50    2.00    --   93.53 -42.00 -30.00  148
 19  ω     27.00  98.00   0.50    2.00    --   93.53 -25.00 -90.00  142
 20  ω     89.00 160.00   0.50    2.00    --   93.53  25.00  90.00  142
 21  ω     25.00 106.00   0.50    2.00    --   93.53 -96.00   0.00  162
 22  ω    104.00 157.00   0.50    2.00    --   93.53  77.00-180.00  106
 23  ω    104.00 157.00   0.50    2.00    --   93.53  77.00 -90.00  106
 24  ω    104.00 157.00   0.50    2.00    --   93.53  77.00   0.00  106
 25  ω     30.00 116.00   0.50    2.00    --   93.53 -77.00  30.00  172
 26  ω     87.00 156.00   0.50    2.00    --   93.53 145.00  90.00  138
 27  ω    102.00 157.00   0.50    2.00    --   93.53 117.00-120.00  110
 28  ω     38.00 126.00   0.50    2.00    --   93.53-145.00   0.00  176
 29  ω   -101.00 -19.00   0.50    0.50    --  -38.50 -65.00 150.00  164
 30  ω   -101.00 -31.00   0.50    0.50    --  -38.50 -65.00   0.00  140
 31  ω     25.00 106.00   0.50    0.50    --   43.40  65.00-120.00  162
 32  ω     25.00 106.00   0.50    0.50    --   43.40  65.00  60.00  162
 33  ω     25.00 106.00   0.50    0.50    --   43.40  65.00 -30.00  162
 34  ω     25.00 106.00   0.50    0.50    --   43.40  65.00 -90.00  162
 35  ω      8.00  78.00   0.50    0.50    --   43.40-104.00-150.00  140
 36  ω     25.00 106.00   0.50    0.50    --   43.40  65.00 150.00  162
 37  ω     25.00 106.00   0.50    0.50    --   43.40  65.00 120.00  162
 38  ω     25.00 106.00   0.50    0.50    --   43.40  65.00   0.00  162
 39  ω     25.00 106.00   0.50    0.50    --   43.40  65.00 -60.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320987000
_diffrn_orient_matrix_UB_12      -0.0432401000
_diffrn_orient_matrix_UB_13      0.0586190000
_diffrn_orient_matrix_UB_21      -0.0565868000
_diffrn_orient_matrix_UB_22      0.0153142000
_diffrn_orient_matrix_UB_23      0.0124876000
_diffrn_orient_matrix_UB_31      -0.0222008000
_diffrn_orient_matrix_UB_32      -0.1015865000
_diffrn_orient_matrix_UB_33      -0.0230711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6894
_reflns_number_total             7342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         6.877
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.115
_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)+(0.1026P)²+21.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N17(H17), N31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C26(H26), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C48(H48), C50(H50), C57(H57), C60(H60), C62(H62),
  C63(H63), C64(H64), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir3 Ir 0.33323(2) 0.40838(2) 0.31456(2) 0.03411(12) Uani 1 1 d . . . . .
N4 N 0.31055(18) 0.3487(3) 0.23078(16) 0.0386(9) Uani 1 1 d . . . . .
N5 N 0.34578(17) 0.4885(3) 0.39040(16) 0.0384(8) Uani 1 1 d . . . . .
N8 N 0.32059(17) 0.2730(3) 0.34974(16) 0.0361(8) Uani 1 1 d . . . . .
N12 N 0.41571(17) 0.3529(3) 0.35340(17) 0.0395(8) Uani 1 1 d . . . . .
N17 N 0.24646(19) 0.3224(3) 0.14142(16) 0.0427(9) Uani 1 1 d . . . . .
H17 H 0.214853 0.324201 0.111755 0.051 Uiso 1 1 d R U . . .
N31 N 0.35674(18) 0.6315(3) 0.43323(18) 0.0436(9) Uani 1 1 d . . . . .
H31 H 0.363409 0.692295 0.439271 0.052 Uiso 1 1 d R U . . .
C3 C 0.1679(2) 0.4465(4) 0.18509(19) 0.0444(13) Uani 1 1 d . . . . .
H3 H 0.150480 0.427420 0.145467 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2231(2) 0.4217(3) 0.2177(2) 0.0369(10) Uani 1 1 d . . . . .
C9 C 0.3553(2) 0.5816(3) 0.3849(2) 0.0385(11) Uani 1 1 d . . . . .
C11 C 0.3620(2) 0.6134(4) 0.3312(2) 0.0422(11) Uani 1 1 d . . . . .
C13 C 0.2586(2) 0.3649(3) 0.19544(19) 0.0365(10) Uani 1 1 d . . . . .
C14 C 0.2525(2) 0.4503(3) 0.27775(19) 0.0359(9) Uani 1 1 d . . . . .
C18 C 0.3407(3) 0.5826(4) 0.5257(3) 0.0523(14) Uani 1 1 d . . . . .
H18 H 0.344259 0.643636 0.542824 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3459(2) 0.5683(4) 0.4712(2) 0.0447(11) Uani 1 1 d . . . . .
C20 C 0.3688(2) 0.2263(3) 0.3823(2) 0.0386(10) Uani 1 1 d . . . . .
C23 C 0.3392(2) 0.4767(3) 0.44429(19) 0.0398(10) Uani 1 1 d . . . . .
C24 C 0.3533(2) 0.5376(3) 0.2893(2) 0.0387(10) Uani 1 1 d . . . . .
C26 C 0.2207(2) 0.5032(4) 0.3031(2) 0.0447(11) Uani 1 1 d . . . . .
H26 H 0.237463 0.522972 0.342684 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4714(2) 0.2225(4) 0.4150(2) 0.0469(12) Uani 1 1 d . . . . .
C29 C 0.4201(2) 0.2678(3) 0.3840(2) 0.0402(10) Uani 1 1 d . . . . .
C32 C 0.1394(2) 0.4992(4) 0.2118(2) 0.0465(11) Uani 1 1 d . . . . .
H32 H 0.102445 0.516850 0.190488 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3353(2) 0.2933(3) 0.1994(2) 0.0420(11) Uani 1 1 d . . . . .
C37 C 0.3741(2) 0.7084(4) 0.3204(2) 0.0477(12) Uani 1 1 d . . . . .
H37 H 0.378704 0.756435 0.348702 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3586(3) 0.1861(4) 0.1164(3) 0.0606(16) Uani 1 1 d . . . . .
H38 H 0.367283 0.148426 0.089429 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3290(3) 0.3968(4) 0.4729(3) 0.0520(14) Uani 1 1 d . . . . .
H39 H 0.325639 0.335325 0.456293 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4229(3) 0.0960(4) 0.4456(3) 0.0547(15) Uani 1 1 d . . . . .
H40 H 0.424300 0.039490 0.466938 0.066 Uiso 1 1 calc R U . . .
C41 C 0.1664(3) 0.5262(4) 0.2716(2) 0.0532(13) Uani 1 1 d . . . . .
H41 H 0.146733 0.560657 0.290204 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2943(3) 0.2764(3) 0.1433(2) 0.0461(12) Uani 1 1 d . . . . .
C44 C 0.4709(3) 0.1340(4) 0.4461(3) 0.0569(14) Uani 1 1 d . . . . .
H44 H 0.504385 0.102479 0.467012 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3791(2) 0.7301(4) 0.2668(3) 0.0526(13) Uani 1 1 d . . . . .
H45 H 0.386596 0.793057 0.258707 0.063 Uiso 1 1 calc R U . . .
C48 C 0.3602(2) 0.5617(4) 0.2365(2) 0.0445(11) Uani 1 1 d . . . . .
H48 H 0.356312 0.513720 0.208323 0.053 Uiso 1 1 calc R U . . .
C50 C 0.3239(3) 0.4115(4) 0.5270(3) 0.0600(17) Uani 1 1 d . . . . .
H50 H 0.316227 0.358987 0.546525 0.072 Uiso 1 1 calc R U . . .
C57 C 0.3727(2) 0.6561(4) 0.2250(2) 0.0506(12) Uani 1 1 d . . . . .
H57 H 0.376885 0.670033 0.189392 0.061 Uiso 1 1 calc R U . . .
C59 C 0.3701(2) 0.1394(3) 0.4136(2) 0.0454(12) Uani 1 1 d . . . . .
C60 C 0.3052(3) 0.2202(4) 0.1005(2) 0.0558(15) Uani 1 1 d . . . . .
H60 H 0.277609 0.206958 0.063350 0.067 Uiso 1 1 calc R U . . .
C62 C 0.3897(2) 0.2593(3) 0.2149(2) 0.0468(12) Uani 1 1 d . . . . .
H62 H 0.417314 0.271595 0.252168 0.056 Uiso 1 1 calc R U . . .
C63 C 0.3300(3) 0.5026(4) 0.5528(3) 0.0603(16) Uani 1 1 d . . . . .
H63 H 0.326793 0.509444 0.589512 0.072 Uiso 1 1 calc R U . . .
C64 C 0.4005(3) 0.2063(4) 0.1722(3) 0.0573(14) Uani 1 1 d . . . . .
H64 H 0.436496 0.183592 0.180657 0.069 Uiso 1 1 calc R U . . .
C75 C 0.2723(2) 0.2332(3) 0.3458(2) 0.0424(11) Uani 1 1 d . . . . .
H75 H 0.239073 0.262899 0.322021 0.051 Uiso 1 1 calc R U . . .
C76 C 0.2703(3) 0.1478(4) 0.3763(2) 0.0484(12) Uani 1 1 d . . . . .
H76 H 0.236093 0.122624 0.373438 0.058 Uiso 1 1 calc R U . . .
C77 C 0.3186(3) 0.1024(4) 0.4102(3) 0.0500(14) Uani 1 1 d . . . . .
H77 H 0.317440 0.046630 0.431131 0.060 Uiso 1 1 calc R U . . .
C78 C 0.5192(2) 0.2662(4) 0.4136(3) 0.0537(13) Uani 1 1 d . . . . .
H78 H 0.553893 0.237945 0.433615 0.064 Uiso 1 1 calc R U . . .
C79 C 0.4626(2) 0.3920(4) 0.3534(2) 0.0452(12) Uani 1 1 d . . . . .
H79 H 0.460163 0.449696 0.332847 0.054 Uiso 1 1 calc R U . . .
C80 C 0.5151(2) 0.3510(4) 0.3827(3) 0.0534(13) Uani 1 1 d . . . . .
H80 H 0.546816 0.380488 0.381403 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13346(6) 0.35107(8) 0.03142(5) 0.0504(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
Ir3 N4 2.060(4) . ?
Ir3 N5 2.064(4) . ?
Ir3 N8 2.134(4) . ?
Ir3 N12 2.124(4) . ?
Ir3 C14 2.021(5) . ?
Ir3 C24 2.022(5) . ?
N4 C13 1.309(6) . ?
N4 C33 1.397(6) . ?
N5 C9 1.327(6) . ?
N5 C23 1.392(6) . ?
N8 C20 1.361(6) . ?
N8 C75 1.337(7) . ?
N12 C29 1.372(6) . ?
N12 C79 1.331(7) . ?
N17 H17 0.8597 . ?
N17 C13 1.359(6) . ?
N17 C43 1.381(7) . ?
N31 H31 0.8601 . ?
N31 C9 1.349(6) . ?
N31 C19 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C6 1.389(7) . ?
C3 C32 1.366(7) . ?
C6 C13 1.463(7) . ?
C6 C14 1.417(6) . ?
C9 C11 1.446(7) . ?
C11 C24 1.418(7) . ?
C11 C37 1.399(7) . ?
C14 C26 1.409(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(8) . ?
C18 C63 1.368(8) . ?
C19 C23 1.405(7) . ?
C20 C29 1.435(7) . ?
C20 C59 1.415(7) . ?
C23 C39 1.383(7) . ?
C24 C48 1.399(7) . ?
C26 H26 0.9300 . ?
C26 C41 1.360(8) . ?
C28 C29 1.400(7) . ?
C28 C44 1.441(8) . ?
C28 C78 1.391(8) . ?
C32 H32 0.9300 . ?
C32 C41 1.400(7) . ?
C33 C43 1.389(7) . ?
C33 C62 1.396(8) . ?
C37 H37 0.9300 . ?
C37 C45 1.387(8) . ?
C38 H38 0.9300 . ?
C38 C60 1.372(10) . ?
C38 C64 1.401(9) . ?
C39 H39 0.9300 . ?
C39 C50 1.384(9) . ?
C40 H40 0.9300 . ?
C40 C44 1.348(10) . ?
C40 C59 1.423(9) . ?
C41 H41 0.9300 . ?
C43 C60 1.409(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C57 1.406(8) . ?
C48 H48 0.9300 . ?
C48 C57 1.399(7) . ?
C50 H50 0.9300 . ?
C50 C63 1.390(8) . ?
C57 H57 0.9300 . ?
C59 C77 1.403(9) . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C62 C64 1.383(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C75 H75 0.9300 . ?
C75 C76 1.406(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.361(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C78 C80 1.374(8) . ?
C79 H79 0.9300 . ?
C79 C80 1.393(8) . ?
C80 H80 0.9300 . ?

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
N4 Ir3 N5 169.32(15) . . ?
N4 Ir3 N8 90.80(14) . . ?
N4 Ir3 N12 98.70(15) . . ?
N5 Ir3 N8 96.32(14) . . ?
N5 Ir3 N12 90.60(15) . . ?
N12 Ir3 N8 77.81(16) . . ?
C14 Ir3 N4 79.80(17) . . ?
C14 Ir3 N5 91.31(17) . . ?
C14 Ir3 N8 97.83(17) . . ?
C14 Ir3 N12 175.40(16) . . ?
C14 Ir3 C24 87.51(19) . . ?
C24 Ir3 N4 93.65(17) . . ?
C24 Ir3 N5 79.94(17) . . ?
C24 Ir3 N8 173.59(17) . . ?
C24 Ir3 N12 96.94(18) . . ?
C13 N4 Ir3 114.3(3) . . ?
C13 N4 C33 108.0(4) . . ?
C33 N4 Ir3 137.8(3) . . ?
C9 N5 Ir3 113.7(3) . . ?
C9 N5 C23 107.7(4) . . ?
C23 N5 Ir3 137.7(3) . . ?
C20 N8 Ir3 113.6(3) . . ?
C75 N8 Ir3 128.0(3) . . ?
C75 N8 C20 118.3(4) . . ?
C29 N12 Ir3 114.3(3) . . ?
C79 N12 Ir3 128.2(3) . . ?
C79 N12 C29 117.5(4) . . ?
C13 N17 H17 126.1 . . ?
C13 N17 C43 107.1(4) . . ?
C43 N17 H17 126.7 . . ?
C9 N31 H31 125.8 . . ?
C9 N31 C19 108.3(4) . . ?
C19 N31 H31 125.9 . . ?
C6 C3 H3 120.4 . . ?
C32 C3 H3 120.4 . . ?
C32 C3 C6 119.3(4) . . ?
C3 C6 C13 125.5(4) . . ?
C3 C6 C14 123.3(5) . . ?
C14 C6 C13 111.3(4) . . ?
N5 C9 N31 110.6(4) . . ?
N5 C9 C11 118.5(4) . . ?
N31 C9 C11 130.9(4) . . ?
C24 C11 C9 112.4(4) . . ?
C37 C11 C9 124.6(5) . . ?
C37 C11 C24 123.0(5) . . ?
N4 C13 N17 111.0(4) . . ?
N4 C13 C6 119.0(4) . . ?
N17 C13 C6 130.0(5) . . ?
C6 C14 Ir3 115.6(3) . . ?
C26 C14 Ir3 129.5(4) . . ?
C26 C14 C6 114.8(4) . . ?
C19 C18 H18 121.5 . . ?
C63 C18 H18 121.5 . . ?
C63 C18 C19 116.9(5) . . ?
N31 C19 C18 131.7(5) . . ?
N31 C19 C23 106.3(4) . . ?
C18 C19 C23 122.0(5) . . ?
N8 C20 C29 117.6(4) . . ?
N8 C20 C59 122.8(5) . . ?
C59 C20 C29 119.7(5) . . ?
N5 C23 C19 107.1(4) . . ?
C39 C23 N5 133.0(4) . . ?
C39 C23 C19 120.0(5) . . ?
C11 C24 Ir3 115.0(3) . . ?
C48 C24 Ir3 128.8(4) . . ?
C48 C24 C11 116.2(4) . . ?
C14 C26 H26 119.0 . . ?
C41 C26 C14 122.1(5) . . ?
C41 C26 H26 119.0 . . ?
C29 C28 C44 117.7(5) . . ?
C78 C28 C29 117.7(5) . . ?
C78 C28 C44 124.6(5) . . ?
N12 C29 C20 116.3(4) . . ?
N12 C29 C28 122.6(5) . . ?
C28 C29 C20 121.0(4) . . ?
C3 C32 H32 120.4 . . ?
C3 C32 C41 119.2(5) . . ?
C41 C32 H32 120.4 . . ?
C43 C33 N4 106.8(5) . . ?
C43 C33 C62 121.4(5) . . ?
C62 C33 N4 131.8(5) . . ?
C11 C37 H37 120.4 . . ?
C45 C37 C11 119.2(5) . . ?
C45 C37 H37 120.4 . . ?
C60 C38 H38 119.0 . . ?
C60 C38 C64 122.0(5) . . ?
C64 C38 H38 119.0 . . ?
C23 C39 H39 121.2 . . ?
C23 C39 C50 117.7(5) . . ?
C50 C39 H39 121.2 . . ?
C44 C40 H40 118.9 . . ?
C44 C40 C59 122.3(5) . . ?
C59 C40 H40 118.9 . . ?
C26 C41 C32 121.3(5) . . ?
C26 C41 H41 119.4 . . ?
C32 C41 H41 119.4 . . ?
N17 C43 C33 107.1(4) . . ?
N17 C43 C60 131.5(5) . . ?
C33 C43 C60 121.4(6) . . ?
C28 C44 H44 119.3 . . ?
C40 C44 C28 121.4(5) . . ?
C40 C44 H44 119.3 . . ?
C37 C45 H45 120.2 . . ?
C37 C45 C57 119.5(5) . . ?
C57 C45 H45 120.2 . . ?
C24 C48 H48 119.1 . . ?
C24 C48 C57 121.7(5) . . ?
C57 C48 H48 119.1 . . ?
C39 C50 H50 119.1 . . ?
C39 C50 C63 121.7(6) . . ?
C63 C50 H50 119.1 . . ?
C45 C57 H57 119.8 . . ?
C48 C57 C45 120.4(5) . . ?
C48 C57 H57 119.8 . . ?
C20 C59 C40 118.0(5) . . ?
C77 C59 C20 117.0(5) . . ?
C77 C59 C40 125.0(5) . . ?
C38 C60 C43 116.6(6) . . ?
C38 C60 H60 121.7 . . ?
C43 C60 H60 121.7 . . ?
C33 C62 H62 121.6 . . ?
C64 C62 C33 116.9(5) . . ?
C64 C62 H62 121.6 . . ?
C18 C63 C50 121.6(5) . . ?
C18 C63 H63 119.2 . . ?
C50 C63 H63 119.2 . . ?
C38 C64 H64 119.2 . . ?
C62 C64 C38 121.6(6) . . ?
C62 C64 H64 119.2 . . ?
N8 C75 H75 118.9 . . ?
N8 C75 C76 122.2(5) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(5) . . ?
C77 C76 H76 120.2 . . ?
C59 C77 H77 119.9 . . ?
C76 C77 C59 120.2(5) . . ?
C76 C77 H77 119.9 . . ?
C28 C78 H78 120.0 . . ?
C80 C78 C28 120.1(5) . . ?
C80 C78 H78 120.0 . . ?
N12 C79 H79 118.3 . . ?
N12 C79 C80 123.3(5) . . ?
C80 C79 H79 118.3 . . ?
C78 C80 C79 118.8(5) . . ?
C78 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?

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
Ir3 N4 C13 N17 -179.1(3) . . . . ?
Ir3 N4 C13 C6 0.1(5) . . . . ?
Ir3 N4 C33 C43 178.7(3) . . . . ?
Ir3 N4 C33 C62 -3.1(8) . . . . ?
Ir3 N5 C9 N31 173.0(3) . . . . ?
Ir3 N5 C9 C11 -6.8(6) . . . . ?
Ir3 N5 C23 C19 -168.8(4) . . . . ?
Ir3 N5 C23 C39 12.1(9) . . . . ?
Ir3 N8 C20 C29 -5.7(5) . . . . ?
Ir3 N8 C20 C59 174.7(3) . . . . ?
Ir3 N8 C75 C76 -173.2(3) . . . . ?
Ir3 N12 C29 C20 3.6(5) . . . . ?
Ir3 N12 C29 C28 -176.9(4) . . . . ?
Ir3 N12 C79 C80 177.1(4) . . . . ?
Ir3 C14 C26 C41 179.4(4) . . . . ?
Ir3 C24 C48 C57 178.2(4) . . . . ?
N4 C33 C43 N17 0.9(5) . . . . ?
N4 C33 C43 C60 -178.5(4) . . . . ?
N4 C33 C62 C64 -179.3(5) . . . . ?
N5 C9 C11 C24 4.0(7) . . . . ?
N5 C9 C11 C37 -177.6(5) . . . . ?
N5 C23 C39 C50 -179.0(6) . . . . ?
N8 C20 C29 N12 1.4(6) . . . . ?
N8 C20 C29 C28 -178.1(4) . . . . ?
N8 C20 C59 C40 179.2(5) . . . . ?
N8 C20 C59 C77 -0.3(7) . . . . ?
N8 C75 C76 C77 -1.5(8) . . . . ?
N12 C79 C80 C78 -0.5(9) . . . . ?
N17 C43 C60 C38 178.6(5) . . . . ?
N31 C9 C11 C24 -175.7(5) . . . . ?
N31 C9 C11 C37 2.7(10) . . . . ?
N31 C19 C23 N5 -0.6(6) . . . . ?
N31 C19 C23 C39 178.6(5) . . . . ?
C3 C6 C13 N4 178.4(5) . . . . ?
C3 C6 C13 N17 -2.5(8) . . . . ?
C3 C6 C14 Ir3 -178.2(4) . . . . ?
C3 C6 C14 C26 2.4(7) . . . . ?
C3 C32 C41 C26 1.7(8) . . . . ?
C6 C3 C32 C41 -0.5(8) . . . . ?
C6 C14 C26 C41 -1.2(7) . . . . ?
C9 N5 C23 C19 -0.6(6) . . . . ?
C9 N5 C23 C39 -179.6(6) . . . . ?
C9 N31 C19 C18 -177.5(6) . . . . ?
C9 N31 C19 C23 1.5(6) . . . . ?
C9 C11 C24 Ir3 0.9(6) . . . . ?
C9 C11 C24 C48 -178.7(5) . . . . ?
C9 C11 C37 C45 -179.5(5) . . . . ?
C11 C24 C48 C57 -2.4(8) . . . . ?
C11 C37 C45 C57 -0.9(9) . . . . ?
C13 N4 C33 C43 -0.9(5) . . . . ?
C13 N4 C33 C62 177.3(5) . . . . ?
C13 N17 C43 C33 -0.5(5) . . . . ?
C13 N17 C43 C60 178.8(5) . . . . ?
C13 C6 C14 Ir3 1.0(5) . . . . ?
C13 C6 C14 C26 -178.4(4) . . . . ?
C14 C6 C13 N4 -0.7(6) . . . . ?
C14 C6 C13 N17 178.3(5) . . . . ?
C14 C26 C41 C32 -0.7(9) . . . . ?
C18 C19 C23 N5 178.6(5) . . . . ?
C18 C19 C23 C39 -2.2(9) . . . . ?
C19 N31 C9 N5 -1.9(6) . . . . ?
C19 N31 C9 C11 177.8(6) . . . . ?
C19 C18 C63 C50 -0.9(10) . . . . ?
C19 C23 C39 C50 2.1(9) . . . . ?
C20 N8 C75 C76 3.2(7) . . . . ?
C20 C59 C77 C76 2.1(8) . . . . ?
C23 N5 C9 N31 1.5(6) . . . . ?
C23 N5 C9 C11 -178.2(5) . . . . ?
C23 C39 C50 C63 -1.4(11) . . . . ?
C24 C11 C37 C45 -1.3(9) . . . . ?
C24 C48 C57 C45 0.3(8) . . . . ?
C28 C78 C80 C79 0.4(9) . . . . ?
C29 N12 C79 C80 0.0(8) . . . . ?
C29 C20 C59 C40 -0.4(7) . . . . ?
C29 C20 C59 C77 -180.0(4) . . . . ?
C29 C28 C44 C40 -0.1(8) . . . . ?
C29 C28 C78 C80 0.2(8) . . . . ?
C32 C3 C6 C13 179.4(5) . . . . ?
C32 C3 C6 C14 -1.6(8) . . . . ?
C33 N4 C13 N17 0.6(5) . . . . ?
C33 N4 C13 C6 179.8(4) . . . . ?
C33 C43 C60 C38 -2.1(7) . . . . ?
C33 C62 C64 C38 -1.3(8) . . . . ?
C37 C11 C24 Ir3 -177.5(4) . . . . ?
C37 C11 C24 C48 2.9(8) . . . . ?
C37 C45 C57 C48 1.4(9) . . . . ?
C39 C50 C63 C18 0.8(12) . . . . ?
C40 C59 C77 C76 -177.4(5) . . . . ?
C43 N17 C13 N4 -0.1(5) . . . . ?
C43 N17 C13 C6 -179.2(4) . . . . ?
C43 C33 C62 C64 -1.2(7) . . . . ?
C44 C28 C29 N12 179.2(5) . . . . ?
C44 C28 C29 C20 -1.4(7) . . . . ?
C44 C28 C78 C80 -179.7(6) . . . . ?
C44 C40 C59 C20 -1.0(8) . . . . ?
C44 C40 C59 C77 178.5(6) . . . . ?
C59 C20 C29 N12 -178.9(4) . . . . ?
C59 C20 C29 C28 1.6(7) . . . . ?
C59 C40 C44 C28 1.3(10) . . . . ?
C60 C38 C64 C62 2.2(8) . . . . ?
C62 C33 C43 N17 -177.6(4) . . . . ?
C62 C33 C43 C60 3.0(7) . . . . ?
C63 C18 C19 N31 -179.5(6) . . . . ?
C63 C18 C19 C23 1.6(9) . . . . ?
C64 C38 C60 C43 -0.4(8) . . . . ?
C75 N8 C20 C29 177.4(4) . . . . ?
C75 N8 C20 C59 -2.3(6) . . . . ?
C75 C76 C77 C59 -1.3(8) . . . . ?
C78 C28 C29 N12 -0.7(7) . . . . ?
C78 C28 C29 C20 178.8(5) . . . . ?
C78 C28 C44 C40 179.8(6) . . . . ?
C79 N12 C29 C20 -178.9(4) . . . . ?
C79 N12 C29 C28 0.6(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 532 electrons were 
found in a volume of 2646Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C4H10O] per Asymmetric Unit 
which account for 504 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.330 -0.102 -0.713 2646.2 532.0 '12 diethylether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.758
_oxdiff_exptl_absorpt_empirical_full_min 0.620
# start Validation Reply Form
_vrf_PLAT971_pjbsn141            
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From Ir3             6.76 eA-3  
RESPONSE: These peaks reside close to an Ir(III) atom. Attempts to perform absorption
corrections resulted in a low data to parameter ratio and unstable refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 2305890'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Ir N6, Cl, C4 H10 O'
_chemical_formula_sum            'C40 H36 Cl Ir N6 O'
_chemical_formula_weight         844.40
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.64348(9)
_cell_length_b                   8.66040(4)
_cell_length_c                   22.95688(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51759
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      69.7260
_cell_measurement_theta_min      3.8250
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    8.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68323
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.856
_diffrn_reflns_theta_min         3.851
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -21.00   0.50    0.50    --  -38.50 152.00-168.00  168
  2  ω    -84.00  -3.00   0.50    0.50    --  -38.50 121.00  31.00  162
  3  ω     42.00 109.00   0.50    0.50    --   42.60-152.00 149.00  134
  4  ω     25.00  88.00   0.50    0.50    --   42.60-121.00 -50.00  126
  5  ω     33.00 110.00   0.50    2.00    --   96.98-121.00 -50.00  154
  6  ω    100.00 161.00   0.50    2.00    --   96.98 121.00  31.00  122
  7  ω     42.00 130.00   0.50    2.00    --   96.98-152.00 149.00  176
  8  ω   -103.00 -16.00   0.50    0.50    --  -38.50 -72.00-172.31  174
  9  ω   -108.00 -28.00   0.50    0.50    --  -38.50 -21.00  60.00  160
 10  ω    -52.00  24.00   0.50    0.50    --  -38.50  43.00-120.00  152
 11  ω   -101.00 -21.00   0.50    0.50    --  -38.50 -54.00 -30.00  160
 12  ω    -52.00  24.00   0.50    0.50    --  -38.50  43.00  30.00  152
 13  ω    -47.00  27.00   0.50    0.50    --  -38.50  32.00  90.00  148
 14  ω   -102.00 -17.00   0.50    0.50    --  -38.50 -69.00 131.32  170
 15  ω   -104.00 -30.00   0.50    0.50    --  -38.50 -32.00-120.00  148
 16  ω    -20.00  68.00   0.50    0.50    --   42.60 -77.00 -60.00  176
 17  ω     20.00 107.00   0.50    0.50    --   42.60  74.00  79.70  174
 18  ω     -8.00  71.00   0.50    0.50    --   42.60 -89.00 150.00  158
 19  ω     34.00 108.00   0.50    0.50    --   42.60  32.00-120.00  148
 20  ω    -20.00  56.00   0.50    0.50    --   42.60 -43.00 -30.00  152
 21  ω     34.00 108.00   0.50    0.50    --   42.60  32.00 150.00  148
 22  ω     35.00  98.00   0.50    0.50    --   42.60-138.00 -60.00  126
 23  ω     38.00 126.00   0.50    2.00    --   96.98-145.00 -60.00  176
 24  ω     27.00 105.00   0.50    2.00    --   96.98 -96.00  60.00  156
 25  ω     87.00 161.00   0.50    2.00    --   96.98 145.00 -30.00  148
 26  ω     31.00 125.00   0.50    2.00    --   96.98 -87.00 -60.00  188
 27  ω     31.00 125.00   0.50    2.00    --   96.98 -87.00  90.00  188
 28  ω     88.00 162.00   0.50    2.00    --   96.98  33.00   0.00  148
 29  ω     84.00 160.00   0.50    2.00    --   96.98  42.00  90.00  152
 30  ω     32.00 106.00   0.50    2.00    --   96.98 -33.00 120.00  148
 31  ω    105.00 167.00   0.50    2.00    --   96.98  96.00 -90.00  124
 32  ω     83.00 168.00   0.50    2.00    --   96.98  17.00-120.00  170
 33  ω     34.00 110.00   0.50    2.00    --   96.98 -42.00-180.00  152
 34  ω    102.00 162.00   0.50    2.00    --   96.98 117.00-180.00  120
 35  ω     34.00 116.00   0.50    2.00    --   96.98 -59.00  90.00  164
 36  ω    104.00 162.00   0.50    2.00    --   96.98  77.00  30.00  116
 37  ω     34.00 116.00   0.50    2.00    --   96.98 -59.00 -90.00  164
 38  ω     32.00 109.00   0.50    2.00    --   96.98-117.00 150.00  154
 39  ω     27.00 105.00   0.50    2.00    --   96.98 -96.00 120.00  156
 40  ω     87.00 161.00   0.50    2.00    --   96.98 145.00 -90.00  148
 41  ω     38.00 126.00   0.50    2.00    --   96.98-145.00  90.00  176
 42  ω     34.00 110.00   0.50    2.00    --   96.98 -42.00 -90.00  152
 43  ω     27.00 105.00   0.50    2.00    --   96.98 -96.00 -90.00  156
 44  ω     29.00 106.00   0.50    2.00    --   96.98 -25.00-150.00  154
 45  ω     81.00 160.00   0.50    2.00    --   96.98  50.00 -60.00  158
 46  ω    102.00 162.00   0.50    2.00    --   96.98 117.00-120.00  120
 47  ω     88.00 162.00   0.50    2.00    --   96.98  33.00  30.00  148
 48  ω     74.00 161.00   0.50    2.00    --   96.98  72.00 -38.28  174
 49  ω     82.00 161.00   0.50    2.00    --   96.98 152.00-168.00  158
 50  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -73.00-100.23  176
 51  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -73.00  23.30  176
 52  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -74.00 133.77  176
 53  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -73.00 166.35  176
 54  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -74.00 -10.02  176
 55  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -74.00 100.18  176
 56  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -74.00  77.72  176
 57  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -74.00 -58.05  176
 58  ω   -102.00 -17.00   0.50    0.50    --  -38.50 -67.00-140.49  170
 59  ω   -103.00 -16.00   0.50    0.50    --  -38.50 -72.00  49.43  174
 60  ω     19.00 107.00   0.50    0.50    --   42.60  73.00-163.67  176
 61  ω     19.00 116.00   0.50    0.50    --   42.60  11.00-150.00  194
 62  ω     21.00 107.00   0.50    0.50    --   42.60  69.00-125.69  172
 63  ω     22.00 106.00   0.50    0.50    --   42.60  65.00  60.00  168
 64  ω     22.00 106.00   0.50    0.50    --   42.60  65.00 150.00  168
 65  ω    -20.00  56.00   0.50    0.50    --   42.60 -43.00  90.00  152
 66  ω     20.00 107.00   0.50    0.50    --   42.60  74.00 -38.03  174
 67  ω     25.00 106.00   0.50    0.50    --   42.60  54.00 -90.00  162
 68  ω     22.00 106.00   0.50    0.50    --   42.60  65.00  30.00  168
 69  ω     21.00 107.00   0.50    0.50    --   42.60  70.00 -63.30  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                6437
_reflns_number_total             6486
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2998 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(3)
_refine_ls_extinction_coef       0.000092(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+4.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), C30(H30), C29(H29), C28(H28), C27(H27), C33(H33), C34(H34),
 C35(H35), C36(H36), C16(H16), C17(H17), C18(H18), C19(H19), C25(H25), C24(H24),
  C23(H23), C22(H22), C4(H4), C5(H5A), C6(H6A), C7(H7), C13(H13), C12(H12),
 C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_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 0.41325(2) 0.32933(2) 0.55232(2) 0.02248(7) Uani 1 1 d . . . . .
N4 N 0.48793(17) 0.5208(4) 0.5546(3) 0.0251(7) Uani 1 1 d . . . . .
N3 N 0.5027(2) 0.2628(5) 0.49490(17) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.3555(2) 0.3938(5) 0.47864(18) 0.0241(9) Uani 1 1 d . . . . .
N6 N 0.2692(3) 0.3411(6) 0.4117(2) 0.0329(12) Uani 1 1 d . . . . .
H6 H 0.234272 0.290613 0.392128 0.040 Uiso 1 1 calc R U . . .
N1 N 0.4558(2) 0.2555(4) 0.63058(17) 0.0259(8) Uani 1 1 d . . . . .
N5 N 0.4385(3) 0.2158(6) 0.7250(2) 0.0380(10) Uani 1 1 d . . . . .
H5 H 0.417046 0.216653 0.759657 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5459(3) 0.5188(6) 0.5153(2) 0.0280(10) Uani 1 1 d . . . . .
C30 C 0.5957(3) 0.6422(7) 0.5111(3) 0.0370(12) Uani 1 1 d . . . . .
H30 H 0.634853 0.641391 0.482666 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5880(3) 0.7665(6) 0.5486(5) 0.0466(14) Uani 1 1 d . . . . .
H29 H 0.622203 0.851099 0.546647 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5303(3) 0.7657(7) 0.5885(3) 0.0454(15) Uani 1 1 d . . . . .
H28 H 0.524147 0.849380 0.614797 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4812(3) 0.6420(6) 0.5900(3) 0.0353(12) Uani 1 1 d . . . . .
H27 H 0.440884 0.643208 0.617442 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5515(3) 0.3769(6) 0.4798(2) 0.0280(10) Uani 1 1 d . . . . .
C33 C 0.6029(3) 0.3566(7) 0.4350(3) 0.0391(13) Uani 1 1 d . . . . .
H33 H 0.636252 0.437937 0.424199 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6052(3) 0.2184(8) 0.4063(3) 0.0435(14) Uani 1 1 d . . . . .
H34 H 0.640123 0.203297 0.375273 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5565(3) 0.1000(7) 0.4225(2) 0.0403(13) Uani 1 1 d . . . . .
H35 H 0.558281 0.002572 0.403567 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5058(3) 0.1271(7) 0.4666(3) 0.0332(12) Uani 1 1 d . . . . .
H36 H 0.471754 0.047212 0.477547 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3470(3) 0.1394(5) 0.5405(2) 0.0284(13) Uani 1 1 d . . . . .
C15 C 0.2984(3) 0.1463(6) 0.4915(2) 0.0283(10) Uani 1 1 d . . . . .
C16 C 0.2498(3) 0.0272(6) 0.4765(2) 0.0350(11) Uani 1 1 d . . . . .
H16 H 0.217728 0.035803 0.443411 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2488(3) -0.1055(6) 0.5109(3) 0.0398(12) Uani 1 1 d . . . . .
H17 H 0.215811 -0.188419 0.501402 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2967(3) -0.1162(5) 0.5593(3) 0.0365(12) Uani 1 1 d . . . . .
H18 H 0.296062 -0.206434 0.582853 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3453(3) 0.0052(6) 0.5731(2) 0.0329(12) Uani 1 1 d . . . . .
H19 H 0.378013 -0.004370 0.605773 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3061(3) 0.2906(6) 0.4593(2) 0.0272(10) Uani 1 1 d . . . . .
C21 C 0.3517(3) 0.5216(6) 0.4416(2) 0.0266(10) Uani 1 1 d . . . . .
C26 C 0.2967(3) 0.4881(7) 0.3991(2) 0.0314(11) Uani 1 1 d . . . . .
C25 C 0.2785(3) 0.5918(7) 0.3552(2) 0.0389(12) Uani 1 1 d . . . . .
H25 H 0.241531 0.568617 0.326474 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3174(3) 0.7316(8) 0.3555(3) 0.0442(14) Uani 1 1 d . . . . .
H24 H 0.306392 0.806235 0.326416 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3716(4) 0.7645(8) 0.3972(3) 0.0418(14) Uani 1 1 d . . . . .
H23 H 0.396924 0.861193 0.395669 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3902(3) 0.6613(6) 0.4410(3) 0.0333(12) Uani 1 1 d . . . . .
H22 H 0.427538 0.685165 0.469395 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3289(3) 0.4006(6) 0.6068(2) 0.0261(10) Uani 1 1 d . . . . .
C3 C 0.3381(3) 0.3548(6) 0.6659(3) 0.0331(11) Uani 1 1 d . . . . .
C4 C 0.2838(4) 0.3848(9) 0.7081(3) 0.0409(15) Uani 1 1 d . . . . .
H4 H 0.291385 0.352031 0.747147 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2183(4) 0.4631(8) 0.6927(3) 0.0485(15) Uani 1 1 d . . . . .
H5A H 0.180786 0.485254 0.721134 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2082(3) 0.5086(7) 0.6355(3) 0.0409(13) Uani 1 1 d . . . . .
H6A H 0.163063 0.561536 0.624941 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2626(3) 0.4787(6) 0.5930(2) 0.0322(11) Uani 1 1 d . . . . .
H7 H 0.254178 0.512049 0.554130 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4091(3) 0.2759(7) 0.6763(2) 0.0312(11) Uani 1 1 d . . . . .
C9 C 0.5191(3) 0.1793(5) 0.6518(3) 0.0265(12) Uani 1 1 d . . . . .
C14 C 0.5078(3) 0.1528(6) 0.7118(2) 0.0342(11) Uani 1 1 d . . . . .
C13 C 0.5608(4) 0.0725(7) 0.7452(3) 0.0443(14) Uani 1 1 d . . . . .
H13 H 0.552494 0.052082 0.785373 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6255(3) 0.0242(8) 0.7173(3) 0.0454(14) Uani 1 1 d . . . . .
H12 H 0.662589 -0.031453 0.738707 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6383(3) 0.0545(7) 0.6588(3) 0.0371(12) Uani 1 1 d . . . . .
H11 H 0.684473 0.021140 0.641612 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5860(3) 0.1316(6) 0.6246(2) 0.0290(11) Uani 1 1 d . . . . .
H10 H 0.595178 0.151177 0.584504 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.62438(11) 0.7654(2) 0.35161(7) 0.0685(6) Uani 1 1 d . . . . .
O1 O 0.5751(5) 0.2835(10) 0.2689(4) 0.101(2) Uani 1 1 d . . . . .
C37 C 0.6070(6) 0.2089(12) 0.2204(5) 0.071(3) Uani 1 1 d . . . . .
H37A H 0.570204 0.133898 0.204218 0.086 Uiso 1 1 calc R U . . .
H37B H 0.618704 0.285742 0.189751 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6731(5) 0.1322(13) 0.2368(4) 0.090(3) Uani 1 1 d . . . . .
H38A H 0.691928 0.071036 0.203886 0.135 Uiso 1 1 calc R U . . .
H38B H 0.662266 0.063700 0.269705 0.135 Uiso 1 1 calc R U . . .
H38C H 0.711588 0.207930 0.248206 0.135 Uiso 1 1 calc R U . . .
C39 C 0.5068(7) 0.3676(16) 0.2555(6) 0.116(4) Uani 1 1 d . . . . .
H39A H 0.518910 0.451877 0.227890 0.139 Uiso 1 1 calc R U . . .
H39B H 0.470328 0.297378 0.236263 0.139 Uiso 1 1 calc R U . . .
C40 C 0.4725(7) 0.4318(15) 0.3063(5) 0.113(4) Uani 1 1 d . . . . .
H40A H 0.439580 0.518040 0.295131 0.169 Uiso 1 1 calc R U . . .
H40B H 0.511993 0.469101 0.332833 0.169 Uiso 1 1 calc R U . . .
H40C H 0.442238 0.352396 0.325962 0.169 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 N4 2.119(3) . ?
Ir1 N3 2.135(4) . ?
Ir1 N2 2.052(4) . ?
Ir1 N1 2.050(4) . ?
Ir1 C2 2.036(5) . ?
Ir1 C1 2.040(5) . ?
N4 C31 1.364(7) . ?
N4 C27 1.334(7) . ?
N3 C32 1.357(7) . ?
N3 C36 1.343(7) . ?
N2 C20 1.325(7) . ?
N2 C21 1.397(6) . ?
N6 H6 0.8800 . ?
N6 C20 1.345(7) . ?
N6 C26 1.392(7) . ?
N1 C8 1.346(6) . ?
N1 C9 1.386(7) . ?
N5 H5 0.8800 . ?
N5 C8 1.339(7) . ?
N5 C14 1.374(7) . ?
C31 C30 1.386(7) . ?
C31 C32 1.478(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.370(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(8) . ?
C27 H27 0.9500 . ?
C32 C33 1.383(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(8) . ?
C36 H36 0.9500 . ?
C2 C15 1.415(7) . ?
C2 C19 1.384(7) . ?
C15 C16 1.385(7) . ?
C15 C20 1.458(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(7) . ?
C19 H19 0.9500 . ?
C21 C26 1.406(7) . ?
C21 C22 1.387(7) . ?
C26 C25 1.387(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(9) . ?
C22 H22 0.9500 . ?
C1 C3 1.421(8) . ?
C1 C7 1.389(7) . ?
C3 C4 1.388(8) . ?
C3 C8 1.447(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(9) . ?
C5 H5A 0.9500 . ?
C5 C6 1.382(9) . ?
C6 H6A 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C9 C14 1.411(8) . ?
C9 C10 1.397(8) . ?
C14 C13 1.395(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(8) . ?
C10 H10 0.9500 . ?
O1 C37 1.405(12) . ?
O1 C39 1.441(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.394(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.427(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N4 Ir1 N3 76.53(18) . . ?
N2 Ir1 N4 96.7(2) . . ?
N2 Ir1 N3 86.06(16) . . ?
N1 Ir1 N4 89.7(2) . . ?
N1 Ir1 N3 100.73(17) . . ?
N1 Ir1 N2 171.65(16) . . ?
C2 Ir1 N4 173.0(2) . . ?
C2 Ir1 N3 97.09(17) . . ?
C2 Ir1 N2 79.90(18) . . ?
C2 Ir1 N1 94.33(18) . . ?
C2 Ir1 C1 84.72(19) . . ?
C1 Ir1 N4 101.6(2) . . ?
C1 Ir1 N3 178.04(18) . . ?
C1 Ir1 N2 93.5(2) . . ?
C1 Ir1 N1 79.86(19) . . ?
C31 N4 Ir1 116.2(4) . . ?
C27 N4 Ir1 125.2(4) . . ?
C27 N4 C31 118.7(4) . . ?
C32 N3 Ir1 115.5(3) . . ?
C36 N3 Ir1 124.4(4) . . ?
C36 N3 C32 119.2(5) . . ?
C20 N2 Ir1 114.8(3) . . ?
C20 N2 C21 107.4(4) . . ?
C21 N2 Ir1 137.8(3) . . ?
C20 N6 H6 126.3 . . ?
C20 N6 C26 107.4(5) . . ?
C26 N6 H6 126.3 . . ?
C8 N1 Ir1 114.7(3) . . ?
C8 N1 C9 106.4(4) . . ?
C9 N1 Ir1 138.7(4) . . ?
C8 N5 H5 125.9 . . ?
C8 N5 C14 108.3(4) . . ?
C14 N5 H5 125.9 . . ?
N4 C31 C30 120.8(5) . . ?
N4 C31 C32 115.2(4) . . ?
C30 C31 C32 124.0(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 H29 120.5 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.3(6) . . ?
C27 C28 H28 120.4 . . ?
N4 C27 C28 122.7(5) . . ?
N4 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
N3 C32 C31 115.0(4) . . ?
N3 C32 C33 120.9(5) . . ?
C33 C32 C31 124.1(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(6) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.4(6) . . ?
C36 C35 H35 120.8 . . ?
N3 C36 C35 122.2(6) . . ?
N3 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C15 C2 Ir1 114.8(3) . . ?
C19 C2 Ir1 128.2(4) . . ?
C19 C2 C15 116.9(4) . . ?
C2 C15 C20 112.5(4) . . ?
C16 C15 C2 122.8(5) . . ?
C16 C15 C20 124.7(5) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C2 C19 C18 121.7(5) . . ?
C2 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N2 C20 N6 111.7(5) . . ?
N2 C20 C15 118.0(5) . . ?
N6 C20 C15 130.2(5) . . ?
N2 C21 C26 107.0(4) . . ?
C22 C21 N2 132.3(5) . . ?
C22 C21 C26 120.7(5) . . ?
N6 C26 C21 106.5(5) . . ?
C25 C26 N6 131.5(5) . . ?
C25 C26 C21 122.0(5) . . ?
C26 C25 H25 121.8 . . ?
C26 C25 C24 116.5(5) . . ?
C24 C25 H25 121.8 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.2(6) . . ?
C22 C23 H23 118.9 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 117.0(6) . . ?
C23 C22 H22 121.5 . . ?
C3 C1 Ir1 114.7(4) . . ?
C7 C1 Ir1 128.5(4) . . ?
C7 C1 C3 116.7(5) . . ?
C1 C3 C8 112.8(5) . . ?
C4 C3 C1 122.4(5) . . ?
C4 C3 C8 124.8(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 H6A 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6A 119.2 . . ?
C1 C7 C6 120.8(5) . . ?
C1 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C3 117.6(5) . . ?
N5 C8 N1 111.3(4) . . ?
N5 C8 C3 131.1(5) . . ?
N1 C9 C14 107.8(5) . . ?
N1 C9 C10 131.7(5) . . ?
C10 C9 C14 120.5(5) . . ?
N5 C14 C9 106.1(5) . . ?
N5 C14 C13 132.3(5) . . ?
C13 C14 C9 121.6(5) . . ?
C14 C13 H13 121.6 . . ?
C12 C13 C14 116.8(5) . . ?
C12 C13 H13 121.6 . . ?
C13 C12 H12 119.0 . . ?
C13 C12 C11 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.2(5) . . ?
C10 C11 H11 118.9 . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 116.9(5) . . ?
C11 C10 H10 121.5 . . ?
C37 O1 C39 113.5(9) . . ?
O1 C37 H37A 109.7 . . ?
O1 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 O1 109.9(8) . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 H39A 109.2 . . ?
O1 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 O1 112.2(10) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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 N4 C31 C30 176.6(4) . . . . ?
Ir1 N4 C31 C32 -4.5(6) . . . . ?
Ir1 N4 C27 C28 -178.1(5) . . . . ?
Ir1 N3 C32 C31 13.2(5) . . . . ?
Ir1 N3 C32 C33 -167.9(4) . . . . ?
Ir1 N3 C36 C35 168.0(4) . . . . ?
Ir1 N2 C20 N6 178.8(4) . . . . ?
Ir1 N2 C20 C15 -0.2(6) . . . . ?
Ir1 N2 C21 C26 -178.3(4) . . . . ?
Ir1 N2 C21 C22 1.4(9) . . . . ?
Ir1 N1 C8 N5 175.9(4) . . . . ?
Ir1 N1 C8 C3 -3.9(6) . . . . ?
Ir1 N1 C9 C14 -174.3(4) . . . . ?
Ir1 N1 C9 C10 6.4(9) . . . . ?
Ir1 C2 C15 C16 179.6(4) . . . . ?
Ir1 C2 C15 C20 -0.1(5) . . . . ?
Ir1 C2 C19 C18 -179.6(4) . . . . ?
Ir1 C1 C3 C4 -175.8(5) . . . . ?
Ir1 C1 C3 C8 4.4(6) . . . . ?
Ir1 C1 C7 C6 175.2(4) . . . . ?
N4 C31 C30 C29 2.2(9) . . . . ?
N4 C31 C32 N3 -5.8(7) . . . . ?
N4 C31 C32 C33 175.3(5) . . . . ?
N3 C32 C33 C34 -1.3(9) . . . . ?
N2 C21 C26 N6 -0.3(6) . . . . ?
N2 C21 C26 C25 179.9(5) . . . . ?
N2 C21 C22 C23 -179.6(5) . . . . ?
N6 C26 C25 C24 179.8(6) . . . . ?
N1 C9 C14 N5 -0.8(6) . . . . ?
N1 C9 C14 C13 177.5(5) . . . . ?
N1 C9 C10 C11 -178.9(5) . . . . ?
N5 C14 C13 C12 179.7(6) . . . . ?
C31 N4 C27 C28 0.2(9) . . . . ?
C31 C30 C29 C28 -1.1(12) . . . . ?
C31 C32 C33 C34 177.6(5) . . . . ?
C30 C31 C32 N3 173.0(5) . . . . ?
C30 C31 C32 C33 -5.9(8) . . . . ?
C30 C29 C28 C27 -0.5(12) . . . . ?
C29 C28 C27 N4 0.9(11) . . . . ?
C27 N4 C31 C30 -1.8(8) . . . . ?
C27 N4 C31 C32 177.1(5) . . . . ?
C32 N3 C36 C35 -0.5(8) . . . . ?
C32 C31 C30 C29 -176.5(6) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C36 1.4(9) . . . . ?
C34 C35 C36 N3 -1.0(9) . . . . ?
C36 N3 C32 C31 -177.2(5) . . . . ?
C36 N3 C32 C33 1.7(8) . . . . ?
C2 C15 C16 C17 -0.3(8) . . . . ?
C2 C15 C20 N2 0.2(6) . . . . ?
C2 C15 C20 N6 -178.6(5) . . . . ?
C15 C2 C19 C18 -1.5(8) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C16 C15 C20 N2 -179.5(5) . . . . ?
C16 C15 C20 N6 1.7(9) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C2 1.0(9) . . . . ?
C19 C2 C15 C16 1.2(7) . . . . ?
C19 C2 C15 C20 -178.5(4) . . . . ?
C20 N2 C21 C26 0.2(5) . . . . ?
C20 N2 C21 C22 180.0(5) . . . . ?
C20 N6 C26 C21 0.2(6) . . . . ?
C20 N6 C26 C25 -179.9(6) . . . . ?
C20 C15 C16 C17 179.3(5) . . . . ?
C21 N2 C20 N6 -0.1(6) . . . . ?
C21 N2 C20 C15 -179.1(4) . . . . ?
C21 C26 C25 C24 -0.4(8) . . . . ?
C26 N6 C20 N2 -0.1(6) . . . . ?
C26 N6 C20 C15 178.8(5) . . . . ?
C26 C21 C22 C23 0.1(8) . . . . ?
C26 C25 C24 C23 0.5(9) . . . . ?
C25 C24 C23 C22 -0.3(10) . . . . ?
C24 C23 C22 C21 0.0(9) . . . . ?
C22 C21 C26 N6 179.9(5) . . . . ?
C22 C21 C26 C25 0.1(8) . . . . ?
C1 C3 C4 C5 -0.5(10) . . . . ?
C1 C3 C8 N1 -0.3(7) . . . . ?
C1 C3 C8 N5 179.9(6) . . . . ?
C3 C1 C7 C6 -0.4(8) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C4 C3 C8 N1 179.9(6) . . . . ?
C4 C3 C8 N5 0.2(11) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C1 0.5(9) . . . . ?
C7 C1 C3 C4 0.4(9) . . . . ?
C7 C1 C3 C8 -179.4(5) . . . . ?
C8 N1 C9 C14 0.9(6) . . . . ?
C8 N1 C9 C10 -178.4(5) . . . . ?
C8 N5 C14 C9 0.4(6) . . . . ?
C8 N5 C14 C13 -177.7(6) . . . . ?
C8 C3 C4 C5 179.3(6) . . . . ?
C9 N1 C8 N5 -0.7(6) . . . . ?
C9 N1 C8 C3 179.6(5) . . . . ?
C9 C14 C13 C12 1.8(9) . . . . ?
C14 N5 C8 N1 0.1(7) . . . . ?
C14 N5 C8 C3 179.9(6) . . . . ?
C14 C9 C10 C11 1.9(7) . . . . ?
C14 C13 C12 C11 0.5(10) . . . . ?
C13 C12 C11 C10 -1.6(10) . . . . ?
C12 C11 C10 C9 0.4(8) . . . . ?
C10 C9 C14 N5 178.6(5) . . . . ?
C10 C9 C14 C13 -3.0(8) . . . . ?
C37 O1 C39 C40 175.3(11) . . . . ?
C39 O1 C37 C38 179.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2305889'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 Ir N5, Cl, 2(H2 O)'
_chemical_formula_sum            'C34 H29 Cl Ir N5 O2'
_chemical_formula_weight         767.27
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2393(2)
_cell_length_b                   28.2368(3)
_cell_length_c                   16.1627(4)
_cell_angle_alpha                90
_cell_angle_beta                 132.839(4)
_cell_angle_gamma                90
_cell_volume                     3091.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23663
_cell_measurement_temperature    159(40)
_cell_measurement_theta_max      69.5800
_cell_measurement_theta_min      3.7380
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    9.468
_exptl_absorpt_correction_T_max  0.93145
_exptl_absorpt_correction_T_min  0.93145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.239
_diffrn_reflns_theta_min         4.045
_diffrn_ambient_temperature      160(40)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5770
_reflns_number_total             5812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+11.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3A,H3B)
2.b Free rotating group:
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C17(H17), C11(H11), C24(H24), C34(H34), C14(H14), C6(H6), C7(H7),
 C16(H16), C15(H15), C12(H12), C9(H9), C25(H25), C22(H22), C35(H35), C33(H33),
 C27(H27), C5(H5A), C19(H19), C21(H21), C10(H10), C26(H26), C20(H20), C32(H32),
 C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir01 Ir 1.13279(2) 0.33558(2) 0.57537(2) 0.02009(6) Uani 1 1 d . . . . .
Cl1 Cl 1.17526(19) 0.50337(6) 0.93962(11) 0.0580(3) Uani 1 1 d . . . . .
N4 N 1.0394(5) 0.33772(11) 0.4104(3) 0.0246(7) Uani 1 1 d . . . . .
N3 N 0.9805(4) 0.40192(11) 0.5067(3) 0.0216(6) Uani 1 1 d . . . . .
N1 N 0.8838(5) 0.29808(11) 0.5079(3) 0.0244(7) Uani 1 1 d . . . . .
N2 N 1.3989(5) 0.36825(11) 0.6601(3) 0.0237(7) Uani 1 1 d . . . . .
N5 N 0.7935(5) 0.44960(12) 0.3574(3) 0.0268(7) Uani 1 1 d . . . . .
H5 H 0.731265 0.461197 0.289981 0.032 Uiso 1 1 calc R U . . .
C1 C 1.2455(6) 0.26943(14) 0.6131(3) 0.0257(8) Uani 1 1 d . . . . .
O1 O 1.3828(6) 0.51181(16) 0.8457(3) 0.0576(10) Uani 1 1 d G . . . .
H1A H 1.510154 0.514581 0.900207 0.086 Uiso 1 1 d G U . . .
H1B H 1.330902 0.506464 0.873879 0.086 Uiso 1 1 d G U . . .
C29 C 0.9029(5) 0.40990(13) 0.4024(3) 0.0231(8) Uani 1 1 d . . . . .
C17 C 1.1161(6) 0.33099(14) 0.7590(3) 0.0263(8) Uani 1 1 d . . . . .
H17 H 1.001201 0.311851 0.710039 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5520(7) 0.29052(17) 0.4236(4) 0.0373(10) Uani 1 1 d . . . . .
H11 H 0.432444 0.305148 0.394121 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9535(6) 0.44907(13) 0.6293(3) 0.0246(8) Uani 1 1 d . . . . .
H24 H 1.037670 0.429732 0.694681 0.029 Uiso 1 1 calc R U . . .
C13 C 1.3888(6) 0.37267(13) 0.8030(3) 0.0252(8) Uani 1 1 d . . . . .
C34 C 1.0762(6) 0.30442(15) 0.3673(3) 0.0281(8) Uani 1 1 d . . . . .
H34 H 1.143694 0.276389 0.409515 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2158(6) 0.34488(13) 0.7262(3) 0.0232(8) Uani 1 1 d . . . . .
C8 C 0.9050(6) 0.24996(14) 0.5136(3) 0.0278(8) Uani 1 1 d . . . . .
C18 C 1.4928(6) 0.38401(13) 0.7662(3) 0.0256(8) Uani 1 1 d . . . . .
C28 C 0.7976(6) 0.46857(14) 0.4374(3) 0.0258(8) Uani 1 1 d . . . . .
C14 C 1.4529(6) 0.38756(15) 0.9055(3) 0.0306(9) Uani 1 1 d . . . . .
H14 H 1.566798 0.406991 0.954749 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9162(5) 0.43859(13) 0.5315(3) 0.0233(8) Uani 1 1 d . . . . .
C30 C 0.9389(6) 0.37708(14) 0.3483(3) 0.0263(8) Uani 1 1 d . . . . .
C6 C 1.4878(7) 0.20795(17) 0.6825(4) 0.0400(11) Uani 1 1 d . . . . .
H6 H 1.619442 0.199317 0.720213 0.048 Uiso 1 1 calc R U . . .
C3 C 1.1035(6) 0.23322(14) 0.5715(3) 0.0272(8) Uani 1 1 d . . . . .
C7 C 1.4369(6) 0.25551(15) 0.6679(4) 0.0315(9) Uani 1 1 d . . . . .
H7 H 1.534576 0.278965 0.695894 0.038 Uiso 1 1 calc R U . . .
C16 C 1.1836(7) 0.34498(16) 0.8632(4) 0.0343(9) Uani 1 1 d . . . . .
H16 H 1.115717 0.334725 0.885088 0.041 Uiso 1 1 calc R U . . .
C15 C 1.3492(7) 0.37377(16) 0.9353(4) 0.0352(10) Uani 1 1 d . . . . .
H15 H 1.391372 0.383996 1.004815 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7124(6) 0.31759(15) 0.4642(4) 0.0294(9) Uani 1 1 d . . . . .
H12 H 0.701262 0.351123 0.461145 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7420(7) 0.22184(16) 0.4695(4) 0.0342(9) Uani 1 1 d . . . . .
H9 H 0.752223 0.188367 0.469542 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8628(6) 0.48863(14) 0.6266(4) 0.0296(9) Uani 1 1 d . . . . .
H25 H 0.884823 0.496549 0.691577 0.036 Uiso 1 1 calc R U . . .
C22 C 1.4862(6) 0.37397(14) 0.6199(4) 0.0293(9) Uani 1 1 d . . . . .
H22 H 1.420772 0.362726 0.546361 0.035 Uiso 1 1 calc R U . . .
C35 C 1.1573(7) 0.18548(15) 0.5866(4) 0.0360(10) Uani 1 1 d . . . . .
H35 H 1.061120 0.161525 0.557923 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0189(7) 0.30967(17) 0.2632(4) 0.0375(10) Uani 1 1 d . . . . .
H33 H 1.045951 0.285604 0.234264 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7052(6) 0.50850(14) 0.4350(4) 0.0314(9) Uani 1 1 d . . . . .
H27 H 0.623194 0.528394 0.370491 0.038 Uiso 1 1 calc R U . . .
C5 C 1.3485(8) 0.17302(16) 0.6425(4) 0.0417(11) Uani 1 1 d . . . . .
H5A H 1.384875 0.140573 0.653690 0.050 Uiso 1 1 calc R U . . .
C19 C 1.6740(6) 0.40700(15) 0.8300(4) 0.0330(9) Uani 1 1 d . . . . .
H19 H 1.737005 0.418836 0.902740 0.040 Uiso 1 1 calc R U . . .
C21 C 1.6667(6) 0.39548(15) 0.6817(4) 0.0355(10) Uani 1 1 d . . . . .
H21 H 1.725663 0.398554 0.651549 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5668(7) 0.24195(17) 0.4262(4) 0.0376(10) Uani 1 1 d . . . . .
H10 H 0.457567 0.222598 0.398384 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7384(6) 0.51758(14) 0.5301(4) 0.0313(9) Uani 1 1 d . . . . .
H26 H 0.675911 0.544059 0.530945 0.038 Uiso 1 1 calc R U . . .
C20 C 1.7624(6) 0.41269(16) 0.7885(4) 0.0373(10) Uani 1 1 d . . . . .
H20 H 1.886496 0.428107 0.832062 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9211(8) 0.3508(2) 0.2022(4) 0.0456(12) Uani 1 1 d . . . . .
H32 H 0.883620 0.355542 0.131601 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8788(7) 0.38455(17) 0.2445(4) 0.0367(10) Uani 1 1 d . . . . .
H31 H 0.809414 0.412556 0.202828 0.044 Uiso 1 1 calc R U . . .
O3 O 0.8307(9) 0.55950(19) 0.8866(6) 0.111(2) Uani 1 1 d . . . . .
H3A H 0.937599 0.553457 0.900294 0.166 Uiso 1 1 d R U . . .
H3B H 0.832099 0.539137 0.927575 0.166 Uiso 1 1 d 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
Ir01 N4 2.175(3) . y
Ir01 N3 2.144(3) . y
Ir01 N1 2.047(3) . y
Ir01 N2 2.047(3) . y
Ir01 C1 2.020(4) . y
Ir01 C2 2.015(4) . y
N4 C34 1.344(5) . ?
N4 C30 1.355(5) . ?
N3 C29 1.328(5) . ?
N3 C23 1.383(5) . ?
N1 C8 1.367(5) . ?
N1 C12 1.338(5) . ?
N2 C18 1.367(5) . ?
N2 C22 1.346(5) . ?
N5 H5 0.8800 . ?
N5 C29 1.345(5) . ?
N5 C28 1.376(5) . ?
C1 C3 1.421(6) . ?
C1 C7 1.391(6) . ?
O1 H1A 0.8704 . ?
O1 H1B 0.8703 . ?
C29 C30 1.458(6) . ?
C17 H17 0.9500 . ?
C17 C2 1.395(6) . ?
C17 C16 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C11 C10 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.401(6) . ?
C24 C25 1.379(6) . ?
C13 C2 1.419(6) . ?
C13 C18 1.469(6) . ?
C13 C14 1.392(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(6) . ?
C8 C3 1.458(6) . ?
C8 C9 1.396(6) . ?
C18 C19 1.393(6) . ?
C28 C23 1.401(5) . ?
C28 C27 1.399(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C30 C31 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(6) . ?
C6 C5 1.384(7) . ?
C3 C35 1.400(6) . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(6) . ?
C35 H35 0.9500 . ?
C35 C5 1.374(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(6) . ?
C5 H5A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(7) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.376(7) . ?
C31 H31 0.9500 . ?
O3 H3A 0.8699 . ?
O3 H3B 0.8699 . ?

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
N3 Ir01 N4 76.54(12) . . y
N1 Ir01 N4 89.78(12) . . y
N1 Ir01 N3 94.14(12) . . y
N1 Ir01 N2 173.06(13) . . y
N2 Ir01 N4 95.86(13) . . y
N2 Ir01 N3 91.11(12) . . y
C1 Ir01 N4 95.10(14) . . y
C1 Ir01 N3 170.44(14) . . y
C1 Ir01 N1 81.05(15) . . y
C1 Ir01 N2 94.39(14) . . y
C2 Ir01 N4 170.90(13) . . y
C2 Ir01 N3 95.09(13) . . y
C2 Ir01 N1 94.42(15) . . y
C2 Ir01 N2 80.58(15) . . y
C2 Ir01 C1 93.52(15) . . y
C34 N4 Ir01 125.9(3) . . ?
C34 N4 C30 118.5(3) . . ?
C30 N4 Ir01 115.5(3) . . ?
C29 N3 Ir01 113.8(2) . . ?
C29 N3 C23 105.9(3) . . ?
C23 N3 Ir01 139.8(3) . . ?
C8 N1 Ir01 114.9(3) . . ?
C12 N1 Ir01 124.5(3) . . ?
C12 N1 C8 120.6(3) . . ?
C18 N2 Ir01 115.8(3) . . ?
C22 N2 Ir01 125.0(3) . . ?
C22 N2 C18 119.2(3) . . ?
C29 N5 H5 126.7 . . ?
C29 N5 C28 106.7(3) . . ?
C28 N5 H5 126.7 . . ?
C3 C1 Ir01 113.7(3) . . ?
C7 C1 Ir01 128.6(3) . . ?
C7 C1 C3 117.6(4) . . ?
H1A O1 H1B 109.4 . . ?
N3 C29 N5 112.7(3) . . ?
N3 C29 C30 120.4(3) . . ?
N5 C29 C30 126.9(4) . . ?
C2 C17 H17 119.7 . . ?
C2 C17 C16 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
C25 C24 C23 117.2(4) . . ?
C2 C13 C18 115.1(4) . . ?
C14 C13 C2 121.5(4) . . ?
C14 C13 C18 123.4(4) . . ?
N4 C34 H34 118.9 . . ?
N4 C34 C33 122.1(4) . . ?
C33 C34 H34 118.9 . . ?
C17 C2 Ir01 128.1(3) . . ?
C17 C2 C13 117.7(4) . . ?
C13 C2 Ir01 113.9(3) . . ?
N1 C8 C3 115.2(3) . . ?
N1 C8 C9 118.4(4) . . ?
C9 C8 C3 126.4(4) . . ?
N2 C18 C13 113.9(3) . . ?
N2 C18 C19 119.9(4) . . ?
C19 C18 C13 126.1(4) . . ?
N5 C28 C23 106.6(3) . . ?
N5 C28 C27 131.4(4) . . ?
C27 C28 C23 122.0(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
N3 C23 C24 131.4(4) . . ?
N3 C23 C28 108.1(3) . . ?
C24 C23 C28 120.5(3) . . ?
N4 C30 C29 113.5(3) . . ?
N4 C30 C31 122.1(4) . . ?
C31 C30 C29 124.4(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(4) . . ?
C1 C3 C8 115.1(4) . . ?
C35 C3 C1 120.4(4) . . ?
C35 C3 C8 124.5(4) . . ?
C1 C7 H7 119.4 . . ?
C6 C7 C1 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N1 C12 C11 121.9(4) . . ?
N1 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
N2 C22 H22 118.9 . . ?
N2 C22 C21 122.2(4) . . ?
C21 C22 H22 118.9 . . ?
C3 C35 H35 119.8 . . ?
C5 C35 C3 120.5(4) . . ?
C5 C35 H35 119.8 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(4) . . ?
C32 C33 H33 120.7 . . ?
C28 C27 H27 121.6 . . ?
C26 C27 C28 116.9(4) . . ?
C26 C27 H27 121.6 . . ?
C6 C5 H5A 120.1 . . ?
C35 C5 C6 119.7(4) . . ?
C35 C5 H5A 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
H3A O3 H3B 104.5 . . ?

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
Ir01 N4 C34 C33 -177.0(3) . . . . ?
Ir01 N4 C30 C29 -3.0(4) . . . . ?
Ir01 N4 C30 C31 176.7(3) . . . . ?
Ir01 N3 C29 N5 174.4(2) . . . . ?
Ir01 N3 C29 C30 -5.1(4) . . . . ?
Ir01 N3 C23 C24 9.9(7) . . . . ?
Ir01 N3 C23 C28 -171.3(3) . . . . ?
Ir01 N1 C8 C3 2.8(4) . . . . ?
Ir01 N1 C8 C9 179.9(3) . . . . ?
Ir01 N1 C12 C11 -177.7(3) . . . . ?
Ir01 N2 C18 C13 2.6(4) . . . . ?
Ir01 N2 C18 C19 -179.5(3) . . . . ?
Ir01 N2 C22 C21 -178.8(3) . . . . ?
Ir01 C1 C3 C8 -2.4(4) . . . . ?
Ir01 C1 C3 C35 177.2(3) . . . . ?
Ir01 C1 C7 C6 -176.9(3) . . . . ?
N4 C34 C33 C32 0.3(7) . . . . ?
N4 C30 C31 C32 0.5(7) . . . . ?
N3 C29 C30 N4 5.5(5) . . . . ?
N3 C29 C30 C31 -174.2(4) . . . . ?
N1 C8 C3 C1 -0.3(5) . . . . ?
N1 C8 C3 C35 -179.9(4) . . . . ?
N1 C8 C9 C10 -2.9(6) . . . . ?
N2 C18 C19 C20 -2.0(6) . . . . ?
N2 C22 C21 C20 -1.0(7) . . . . ?
N5 C29 C30 N4 -173.9(4) . . . . ?
N5 C29 C30 C31 6.4(6) . . . . ?
N5 C28 C23 N3 -0.4(4) . . . . ?
N5 C28 C23 C24 178.5(3) . . . . ?
N5 C28 C27 C26 179.2(4) . . . . ?
C1 C3 C35 C5 0.5(6) . . . . ?
C29 N3 C23 C24 -178.8(4) . . . . ?
C29 N3 C23 C28 -0.1(4) . . . . ?
C29 N5 C28 C23 0.7(4) . . . . ?
C29 N5 C28 C27 -177.7(4) . . . . ?
C29 C30 C31 C32 -179.8(4) . . . . ?
C17 C16 C15 C14 -2.2(6) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C13 C18 C19 C20 175.6(4) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C34 N4 C30 C29 178.3(3) . . . . ?
C34 N4 C30 C31 -2.0(6) . . . . ?
C34 C33 C32 C31 -1.8(8) . . . . ?
C2 C17 C16 C15 1.3(6) . . . . ?
C2 C13 C18 N2 3.8(5) . . . . ?
C2 C13 C18 C19 -173.9(4) . . . . ?
C2 C13 C14 C15 2.0(6) . . . . ?
C8 N1 C12 C11 0.0(6) . . . . ?
C8 C3 C35 C5 -179.9(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C18 N2 C22 C21 -0.5(6) . . . . ?
C18 C13 C2 Ir01 -8.4(4) . . . . ?
C18 C13 C2 C17 176.9(3) . . . . ?
C18 C13 C14 C15 -177.7(4) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C28 N5 C29 N3 -0.8(4) . . . . ?
C28 N5 C29 C30 178.7(4) . . . . ?
C28 C27 C26 C25 1.2(6) . . . . ?
C14 C13 C2 Ir01 171.9(3) . . . . ?
C14 C13 C2 C17 -2.9(5) . . . . ?
C14 C13 C18 N2 -176.5(4) . . . . ?
C14 C13 C18 C19 5.8(6) . . . . ?
C23 N3 C29 N5 0.6(4) . . . . ?
C23 N3 C29 C30 -179.0(3) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C23 C28 C27 C26 1.0(6) . . . . ?
C30 N4 C34 C33 1.6(6) . . . . ?
C3 C1 C7 C6 -0.6(6) . . . . ?
C3 C8 C9 C10 173.7(4) . . . . ?
C3 C35 C5 C6 -1.1(7) . . . . ?
C7 C1 C3 C8 -179.2(4) . . . . ?
C7 C1 C3 C35 0.4(6) . . . . ?
C7 C6 C5 C35 0.9(7) . . . . ?
C16 C17 C2 Ir01 -172.7(3) . . . . ?
C16 C17 C2 C13 1.2(5) . . . . ?
C12 N1 C8 C3 -175.1(4) . . . . ?
C12 N1 C8 C9 2.0(6) . . . . ?
C12 C11 C10 C9 0.1(7) . . . . ?
C9 C8 C3 C1 -177.1(4) . . . . ?
C9 C8 C3 C35 3.4(7) . . . . ?
C25 C24 C23 N3 -178.9(4) . . . . ?
C25 C24 C23 C28 2.5(5) . . . . ?
C22 N2 C18 C13 -175.9(3) . . . . ?
C22 N2 C18 C19 2.0(5) . . . . ?
C22 C21 C20 C19 0.9(7) . . . . ?
C33 C32 C31 C30 1.4(8) . . . . ?
C27 C28 C23 N3 178.2(3) . . . . ?
C27 C28 C23 C24 -2.9(6) . . . . ?
C5 C6 C7 C1 0.0(7) . . . . ?
C10 C11 C12 N1 -1.1(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 140Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[H2O] per Formula Unit 
which account for 40 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.385 0.092 0.858 34.9 12.2 '1 H2O'
2 0.385 0.408 0.358 34.9 12.2 '1 H2O'
3 0.615 0.592 0.642 34.9 12.7 '1 H2O'
4 0.615 0.908 0.142 34.9 12.8 '1 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2338602'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Ir N5, Cl, 0.5[[C2H14O5]]'
_chemical_formula_sum            'C37 H36 Cl Ir N5 O2.50'
_chemical_formula_weight         818.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H39 Ir1 N5 Cl1 O2.5'
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'

_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      tetragonal
_space_group_IT_number           117
_space_group_name_H-M_alt        'P -4 b 2'
_space_group_name_Hall           'P -4 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'

_cell_length_a                   28.0735(4)
_cell_length_b                   28.0735(4)
_cell_length_c                   8.9606(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7062.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31604
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      28.2670
_cell_measurement_theta_min      3.4520
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
23 -16 9 0.0577
-23 15 -9 0.0695
25 17 -8 0.0873
-30 12 7 0.0522
-23 -22 8 0.0681
23 -29 -5 0.0542
-1 5 13 0.0292
1 -2 -13 0.0457
4 38 -3 0.1200
27 18 -7 0.0919
24 -29 -4 0.0561
-21 -28 6 0.0697
-31 15 6 0.0595

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
23.1321 -16.0473 8.8742 -0.2834 -0.7998 -0.5291
-23.4198 15.0951 -8.9663 0.2879 0.8126 0.5068
25.2533 17.2470 -8.0165 0.8333 -0.2950 0.4676
-29.5763 11.8143 7.4914 -0.9077 0.3205 0.2708
-22.7940 -21.8791 7.6099 -0.7656 0.2712 -0.5834
22.7865 -29.0110 -4.5916 0.6570 -0.2314 -0.7176
-1.0018 4.6000 12.5463 -0.8785 -0.4777 -0.0089
0.8414 -2.2399 -12.6128 0.8765 0.4765 0.0688
4.0598 38.2327 -3.0630 0.1871 -0.0878 0.9784
27.2327 18.1845 -7.0893 0.7931 -0.3770 0.4783
24.4487 -28.7511 -3.8188 0.6246 -0.2984 -0.7216
-20.8238 -27.5258 6.1902 -0.6329 0.3004 -0.7136
-31.2726 14.7842 6.1266 -0.8416 0.4012 0.3615

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            91934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  12.00   0.50   55.00    --  -11.81 -11.00 -28.00  194
  2  ω    -20.00  58.00   0.50   55.00    --  -11.81  11.00 144.00  156
  3  ω    -54.00 -12.00   0.50   55.00    --   11.89 -11.00 -28.00   84
  4  ω     37.00  62.00   0.50   55.00    --   11.89  11.00 144.00   50
  5  ω    -37.00  14.00   0.50   55.00    --  -11.81 -77.00 120.00  102
  6  ω     -7.00  19.00   0.50   55.00    --  -11.81-108.00 -44.42   52
  7  ω    -75.00 -43.00   0.50   55.00    --  -11.81 -57.00 120.00   64
  8  ω    -34.00  -4.00   0.50   55.00    --  -11.81 -57.00 120.00   60
  9  ω    -37.00   0.00   0.50   55.00    --  -11.81  77.00-120.00   74
 10  ω    -55.00 -29.00   0.50   55.00    --  -11.81 126.00-171.11   52
 11  ω     -4.00  24.00   0.50   55.00    --  -11.81-111.00  44.49   56
 12  ω    -27.00  16.00   0.50   55.00    --  -11.81 -90.00  67.74   86
 13  ω    -23.00  11.00   0.50   55.00    --  -11.81  77.00  30.00   68
 14  ω     -7.00  41.00   0.50   55.00    --  -11.81  19.00 -60.00   96
 15  ω    -52.00  19.00   0.50   55.00    --   11.89 -38.00 -30.00  142
 16  ω    -58.00  24.00   0.50   55.00    --   11.89 -19.00-150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126232000
_diffrn_orient_matrix_UB_12      -0.0019190000
_diffrn_orient_matrix_UB_13      -0.0683073000
_diffrn_orient_matrix_UB_21      -0.0218645000
_diffrn_orient_matrix_UB_22      -0.0030744000
_diffrn_orient_matrix_UB_23      -0.0386939000
_diffrn_orient_matrix_UB_31      -0.0017136000
_diffrn_orient_matrix_UB_32      0.0249714000
_diffrn_orient_matrix_UB_33      -0.0100041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                6784
_reflns_number_total             8552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 2576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.030
_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)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C26(H26), C22(H22), C27(H27), C12(H12), C17(H17), N5(H5),
 C34(H34), C15(H15), C4(H4), C16(H16), C6(H6), C9(H9), C11(H11), C14(H14),
 C25(H25), C31(H31), C21(H21), C20(H20), C24(H24), C5(H5A), C10(H10)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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 0.70631(2) 0.52577(2) 0.38116(5) 0.03141(13) Uani 1 1 d . . . . .
Cl2 Cl 0.77854(19) 0.27854(19) 0.000000 0.163(5) Uani 1 2 d S T P . .
Cl1 Cl 0.93528(19) 0.43528(19) 0.500000 0.134(4) Uani 1 2 d S T P . .
N4 N 0.7762(3) 0.5355(3) 0.4602(10) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.7186(3) 0.5685(3) 0.2002(9) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.6843(4) 0.4867(3) 0.5626(10) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.6413(4) 0.5051(5) 0.3100(12) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.7445(3) 0.4646(3) 0.2976(10) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.8061(4) 0.5001(5) 0.4374(14) 0.050(3) Uani 1 1 d . . . . .
C1 C 0.6797(4) 0.5862(4) 0.4531(12) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.6211(5) 0.5123(4) 0.1689(14) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.637862 0.530355 0.096237 0.062 Uiso 1 1 calc R U . . .
C19 C 0.7066(4) 0.6440(5) 0.0880(13) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.696503 0.676200 0.096407 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7530(5) 0.3928(4) 0.1604(13) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.739017 0.369963 0.095491 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7018(4) 0.6135(4) 0.2073(12) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.7397(5) 0.5530(5) 0.0726(13) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.752085 0.521484 0.068578 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7257(5) 0.4311(4) 0.2061(12) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.693700 0.433963 0.173089 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7888(5) 0.4602(5) 0.3436(14) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.7093(4) 0.4812(4) 0.6851(12) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.740189 0.494864 0.691082 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6607(4) 0.5981(4) 0.5997(14) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.656823 0.573539 0.671503 0.053 Uiso 1 1 calc R U . . .
N5 N 0.8487(4) 0.5061(4) 0.5050(13) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.872783 0.486074 0.504387 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7904(5) 0.6143(4) 0.6025(12) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.759799 0.627661 0.585040 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6529(6) 0.6806(5) 0.5367(16) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.644376 0.712157 0.564100 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6834(4) 0.6256(4) 0.3554(13) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.6155(4) 0.4780(4) 0.4112(15) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.5708(4) 0.4597(4) 0.376(2) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.553595 0.442025 0.448466 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8027(5) 0.5685(5) 0.5472(13) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.6479(5) 0.6445(5) 0.6379(17) 0.066(4) Uani 1 1 d . . . . .
H16 H 0.635690 0.651118 0.734625 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6388(5) 0.4691(4) 0.5540(13) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.8468(5) 0.5496(5) 0.5748(14) 0.060(4) Uani 1 1 d . . . . .
C6 C 0.5767(5) 0.4931(4) 0.134(2) 0.075(5) Uani 1 1 d . . . . .
H6 H 0.563606 0.498189 0.037430 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6207(6) 0.4442(5) 0.6784(15) 0.066(4) Uani 1 1 d . . . . .
H9 H 0.589376 0.431434 0.672806 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6912(7) 0.4549(5) 0.8104(14) 0.076(5) Uani 1 1 d . . . . .
H11 H 0.710311 0.449406 0.896154 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6707(5) 0.6716(4) 0.3920(17) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.673840 0.696681 0.321497 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7996(5) 0.3863(5) 0.2050(15) 0.059(4) Uani 1 1 d . . . . .
H25 H 0.817472 0.359141 0.175595 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8815(5) 0.5740(6) 0.6634(16) 0.075(5) Uani 1 1 d . . . . .
H31 H 0.911965 0.560836 0.684348 0.090 Uiso 1 1 calc R U . . .
C21 C 0.7435(5) 0.5816(5) -0.0497(12) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.758188 0.569917 -0.137902 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8244(6) 0.6384(5) 0.6822(12) 0.060(4) Uani 1 1 d . . . . .
C35 C 0.8155(6) 0.6880(5) 0.7298(17) 0.083(5) Uani 1 1 d . . . . .
H35A H 0.835549 0.709614 0.671330 0.125 Uiso 1 1 calc R U . . .
H35B H 0.823172 0.691305 0.835959 0.125 Uiso 1 1 calc R U . . .
H35C H 0.781900 0.695848 0.713586 0.125 Uiso 1 1 calc R U . . .
C20 C 0.7262(5) 0.6274(5) -0.0458(14) 0.063(4) Uani 1 1 d . . . . .
H20 H 0.727546 0.647189 -0.131609 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8187(6) 0.4212(5) 0.2940(18) 0.073(4) Uani 1 1 d . . . . .
H24 H 0.851245 0.419732 0.322870 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5512(5) 0.4668(5) 0.237(2) 0.070(5) Uani 1 1 d . . . . .
H5A H 0.520906 0.454003 0.212881 0.084 Uiso 1 1 calc R U . . .
C32 C 0.8675(7) 0.6183(6) 0.7165(16) 0.077(5) Uani 1 1 d . . . . .
C36 C 0.9042(8) 0.6448(7) 0.808(2) 0.126(9) Uani 1 1 d . . . . .
H36A H 0.931875 0.624257 0.825019 0.189 Uiso 1 1 calc R U . . .
H36B H 0.890304 0.654014 0.904025 0.189 Uiso 1 1 calc R U . . .
H36C H 0.914263 0.673491 0.753896 0.189 Uiso 1 1 calc R U . . .
C10 C 0.6455(7) 0.4380(5) 0.8027(15) 0.075(5) Uani 1 1 d . . . . .
H10 H 0.631724 0.421918 0.885483 0.090 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 N4 2.103(9) . ?
Ir1 N1 2.046(8) . ?
Ir1 N2 2.056(9) . ?
Ir1 C1 2.018(12) . ?
Ir1 N3 2.159(10) . ?
Ir1 C2 1.962(11) . ?
N4 C28 1.316(17) . ?
N4 C29 1.423(15) . ?
N1 C18 1.352(15) . ?
N1 C22 1.358(14) . ?
N2 C12 1.313(15) . ?
N2 C8 1.369(16) . ?
C1 C7 1.400(15) . ?
C1 C3 1.390(17) . ?
N3 C27 1.353(14) . ?
N3 C23 1.317(15) . ?
C28 C23 1.482(19) . ?
C28 N5 1.350(14) . ?
C2 C17 1.458(15) . ?
C2 C13 1.415(15) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.375(16) . ?
C19 C20 1.400(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(17) . ?
C26 C25 1.381(18) . ?
C18 C13 1.465(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.364(15) . ?
C27 H27 0.9500 . ?
C23 C24 1.451(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.437(18) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(17) . ?
N5 H5 0.8800 . ?
N5 C30 1.373(17) . ?
C34 H34 0.9500 . ?
C34 C29 1.420(17) . ?
C34 C33 1.372(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(18) . ?
C15 C14 1.412(19) . ?
C13 C14 1.379(15) . ?
C3 C4 1.392(17) . ?
C3 C8 1.459(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(2) . ?
C29 C30 1.371(18) . ?
C16 H16 0.9500 . ?
C8 C9 1.412(16) . ?
C30 C31 1.431(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.33(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.37(2) . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(18) . ?
C33 C35 1.48(2) . ?
C33 C32 1.37(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C5 H5A 0.9500 . ?
C32 C36 1.51(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C10 H10 0.9500 . ?

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
N4 Ir1 N3 75.9(4) . . ?
N1 Ir1 N4 91.9(3) . . ?
N1 Ir1 N2 171.9(4) . . ?
N1 Ir1 N3 96.2(4) . . ?
N2 Ir1 N4 94.8(4) . . ?
N2 Ir1 N3 89.9(4) . . ?
C1 Ir1 N4 170.7(4) . . ?
C1 Ir1 N1 94.0(4) . . ?
C1 Ir1 N2 79.9(4) . . ?
C1 Ir1 N3 96.3(4) . . ?
C2 Ir1 N4 97.6(4) . . ?
C2 Ir1 N1 79.5(4) . . ?
C2 Ir1 N2 95.0(4) . . ?
C2 Ir1 C1 90.5(5) . . ?
C2 Ir1 N3 172.2(4) . . ?
C28 N4 Ir1 116.5(8) . . ?
C28 N4 C29 104.0(11) . . ?
C29 N4 Ir1 139.2(9) . . ?
C18 N1 Ir1 116.9(7) . . ?
C18 N1 C22 119.4(10) . . ?
C22 N1 Ir1 123.6(8) . . ?
C12 N2 Ir1 124.3(8) . . ?
C12 N2 C8 120.2(10) . . ?
C8 N2 Ir1 115.3(8) . . ?
C7 C1 Ir1 127.6(9) . . ?
C3 C1 Ir1 115.1(9) . . ?
C3 C1 C7 117.2(12) . . ?
C27 N3 Ir1 124.7(8) . . ?
C23 N3 Ir1 115.7(8) . . ?
C23 N3 C27 119.5(11) . . ?
N4 C28 C23 116.6(11) . . ?
N4 C28 N5 113.8(12) . . ?
N5 C28 C23 129.6(13) . . ?
C17 C2 Ir1 129.4(8) . . ?
C13 C2 Ir1 116.4(8) . . ?
C13 C2 C17 113.8(10) . . ?
C1 C7 H7 119.7 . . ?
C6 C7 C1 120.7(14) . . ?
C6 C7 H7 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(13) . . ?
C20 C19 H19 120.1 . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.8(12) . . ?
N1 C18 C19 120.8(11) . . ?
N1 C18 C13 112.5(9) . . ?
C19 C18 C13 126.4(12) . . ?
N1 C22 H22 119.3 . . ?
N1 C22 C21 121.4(12) . . ?
C21 C22 H22 119.3 . . ?
N3 C27 C26 120.3(13) . . ?
N3 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N3 C23 C28 114.7(11) . . ?
N3 C23 C24 121.4(13) . . ?
C24 C23 C28 123.8(13) . . ?
N2 C12 H12 119.2 . . ?
N2 C12 C11 121.6(12) . . ?
C11 C12 H12 119.2 . . ?
C2 C17 H17 119.0 . . ?
C16 C17 C2 122.1(12) . . ?
C16 C17 H17 119.0 . . ?
C28 N5 H5 126.8 . . ?
C28 N5 C30 106.3(11) . . ?
C30 N5 H5 126.8 . . ?
C29 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C33 C34 C29 117.3(13) . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.9(12) . . ?
C14 C15 H15 119.6 . . ?
C2 C13 C18 113.9(10) . . ?
C14 C13 C2 124.5(11) . . ?
C14 C13 C18 121.6(11) . . ?
C1 C3 C4 121.6(14) . . ?
C1 C3 C8 115.5(10) . . ?
C4 C3 C8 122.9(13) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(15) . . ?
C5 C4 H4 119.6 . . ?
C34 C29 N4 130.9(12) . . ?
C30 C29 N4 108.6(12) . . ?
C30 C29 C34 120.6(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(13) . . ?
C15 C16 H16 119.9 . . ?
N2 C8 C3 114.0(9) . . ?
N2 C8 C9 118.1(13) . . ?
C9 C8 C3 127.9(12) . . ?
N5 C30 C31 130.8(15) . . ?
C29 C30 N5 107.3(11) . . ?
C29 C30 C31 121.9(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(15) . . ?
C5 C6 H6 119.4 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(14) . . ?
C10 C9 H9 118.7 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.1(13) . . ?
C10 C11 H11 121.0 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.5(12) . . ?
C13 C14 H14 120.7 . . ?
C26 C25 H25 121.8 . . ?
C24 C25 C26 116.4(12) . . ?
C24 C25 H25 121.8 . . ?
C30 C31 H31 122.4 . . ?
C32 C31 C30 115.2(14) . . ?
C32 C31 H31 122.4 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(12) . . ?
C20 C21 H21 119.9 . . ?
C34 C33 C35 119.8(15) . . ?
C32 C33 C34 121.9(14) . . ?
C32 C33 C35 118.3(13) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(12) . . ?
C21 C20 H20 120.9 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(15) . . ?
C25 C24 H24 120.3 . . ?
C4 C5 C6 118.5(13) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C31 C32 C36 115.7(19) . . ?
C33 C32 C31 122.9(13) . . ?
C33 C32 C36 121.3(19) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C10 C11 119.3(12) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?

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 N4 C28 C23 7.0(13) . . . . ?
Ir1 N4 C28 N5 -172.9(8) . . . . ?
Ir1 N4 C29 C34 -9.0(19) . . . . ?
Ir1 N4 C29 C30 171.3(8) . . . . ?
Ir1 N1 C18 C19 -177.0(8) . . . . ?
Ir1 N1 C18 C13 8.3(12) . . . . ?
Ir1 N1 C22 C21 174.3(10) . . . . ?
Ir1 N2 C12 C11 177.6(10) . . . . ?
Ir1 N2 C8 C3 5.0(12) . . . . ?
Ir1 N2 C8 C9 -176.6(9) . . . . ?
Ir1 C1 C7 C6 176.0(10) . . . . ?
Ir1 C1 C3 C4 -177.6(9) . . . . ?
Ir1 C1 C3 C8 0.8(14) . . . . ?
Ir1 N3 C27 C26 -179.1(8) . . . . ?
Ir1 N3 C23 C28 -4.0(13) . . . . ?
Ir1 N3 C23 C24 -179.0(11) . . . . ?
Ir1 C2 C17 C16 172.7(9) . . . . ?
Ir1 C2 C13 C18 6.7(12) . . . . ?
Ir1 C2 C13 C14 -173.8(9) . . . . ?
N4 C28 C23 N3 -1.9(16) . . . . ?
N4 C28 C23 C24 173.0(12) . . . . ?
N4 C28 N5 C30 -1.6(15) . . . . ?
N4 C29 C30 N5 1.1(13) . . . . ?
N4 C29 C30 C31 -178.4(10) . . . . ?
N1 C18 C13 C2 -9.6(14) . . . . ?
N1 C18 C13 C14 171.0(10) . . . . ?
N1 C22 C21 C20 1(2) . . . . ?
N2 C12 C11 C10 -4(2) . . . . ?
N2 C8 C9 C10 1(2) . . . . ?
C1 C7 C6 C5 0(2) . . . . ?
C1 C3 C4 C5 1.8(19) . . . . ?
C1 C3 C8 N2 -3.8(15) . . . . ?
C1 C3 C8 C9 177.9(12) . . . . ?
N3 C23 C24 C25 -4(2) . . . . ?
C28 N4 C29 C34 177.6(12) . . . . ?
C28 N4 C29 C30 -2.0(12) . . . . ?
C28 C23 C24 C25 -178.8(13) . . . . ?
C28 N5 C30 C29 0.2(14) . . . . ?
C28 N5 C30 C31 179.6(13) . . . . ?
C2 C17 C16 C15 0(2) . . . . ?
C2 C13 C14 C15 0(2) . . . . ?
C7 C1 C3 C4 -1.7(18) . . . . ?
C7 C1 C3 C8 176.8(11) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C19 C18 C13 C2 176.0(11) . . . . ?
C19 C18 C13 C14 -3.5(18) . . . . ?
C26 C25 C24 C23 4(2) . . . . ?
C18 N1 C22 C21 -1.3(19) . . . . ?
C18 C19 C20 C21 -5(2) . . . . ?
C18 C13 C14 C15 179.7(13) . . . . ?
C22 N1 C18 C19 -1.0(17) . . . . ?
C22 N1 C18 C13 -175.8(10) . . . . ?
C22 C21 C20 C19 3(2) . . . . ?
C27 N3 C23 C28 177.2(10) . . . . ?
C27 N3 C23 C24 2.2(17) . . . . ?
C27 C26 C25 C24 -2.4(19) . . . . ?
C23 N3 C27 C26 -0.4(16) . . . . ?
C23 C28 N5 C30 178.5(12) . . . . ?
C12 N2 C8 C3 180.0(10) . . . . ?
C12 N2 C8 C9 -1.6(17) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
C17 C2 C13 C18 -179.1(10) . . . . ?
C17 C2 C13 C14 0.3(16) . . . . ?
N5 C28 C23 N3 178.0(12) . . . . ?
N5 C28 C23 C24 -7(2) . . . . ?
N5 C30 C31 C32 179.6(13) . . . . ?
C34 C29 C30 N5 -178.5(10) . . . . ?
C34 C29 C30 C31 2.0(18) . . . . ?
C34 C33 C32 C31 6(2) . . . . ?
C34 C33 C32 C36 -178.4(12) . . . . ?
C13 C2 C17 C16 -0.6(16) . . . . ?
C3 C1 C7 C6 0.6(18) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3 C8 C9 C10 179.3(13) . . . . ?
C4 C3 C8 N2 174.6(11) . . . . ?
C4 C3 C8 C9 -4(2) . . . . ?
C29 N4 C28 C23 -177.9(10) . . . . ?
C29 N4 C28 N5 2.3(13) . . . . ?
C29 C34 C33 C35 173.9(11) . . . . ?
C29 C34 C33 C32 -4.4(17) . . . . ?
C29 C30 C31 C32 -1.0(18) . . . . ?
C16 C15 C14 C13 -1(2) . . . . ?
C8 N2 C12 C11 3.0(18) . . . . ?
C8 C3 C4 C5 -176.6(12) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C30 C31 C32 C36 -178.9(12) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C25 C26 C27 N3 0.5(17) . . . . ?
C33 C34 C29 N4 -178.9(10) . . . . ?
C33 C34 C29 C30 0.7(16) . . . . ?
C35 C33 C32 C31 -172.8(13) . . . . ?
C35 C33 C32 C36 3.3(19) . . . . ?
C20 C19 C18 N1 4.1(18) . . . . ?
C20 C19 C18 C13 178.1(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 252 electrons were 
found in a volume of 1632Å³ in the unit cell. 
This is consistent with the presence of 
1.5[water] and 1 [methanol] molecules per Asymmetric Unit 
which account for 264 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.555 776.0 126.0 '2 [C2H14O5]'
2 0.091 0.122 0.078 9.5 0.0 ?
3 0.122 0.909 0.922 9.5 0.0 ?
4 0.500 0.000 -0.114 776.0 126.0 '2 [C2H14O5]'
5 0.378 0.409 0.922 9.5 0.0 ?
6 0.409 0.622 0.078 9.5 0.0 ?
7 0.591 0.378 0.078 9.5 0.0 ?
8 0.622 0.591 0.922 9.5 0.0 ?
9 0.878 0.091 0.922 9.5 0.0 ?
10 0.909 0.878 0.078 9.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.345
_vrf_PLAT910_pjbsn130abs2        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: This data set was obtained using Mo radiation, the missing 
reflections may be a result of the beam-stop and large unit cell.
;
_vrf_PLAT987_pjbsn130abs2        
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The calculated Flack parameter is very low 0.066(15) indicating
no twin is present in the structure.
;
# start Validation Reply Form
_vrf_RINTA01_pjbsn130abs2        
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Structure solutions and refinements were attempted in a number 
of likely space groups, the best Rint and refinement data came from the 
selected P4-b2 space group. The high Rint is likely a result of missing 
reflections at low angles.
;
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 2338603'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Ir N6, C2 H3 N, Cl'
_chemical_formula_sum            'C32 H27 Cl Ir N7'
_chemical_formula_weight         737.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H20 N6 Cl1 Ir1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.64190(10)
_cell_length_b                   32.2748(5)
_cell_length_c                   10.5786(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.392(2)
_cell_angle_gamma                90
_cell_volume                     2910.98(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30824
_cell_measurement_temperature    180(40)
_cell_measurement_theta_max      68.4940
_cell_measurement_theta_min      4.1680
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    9.996
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0319
0 -1 0 0.0319
1 0 0 0.0562
-1 0 0 0.0562
0 0 1 0.1552
0 0 -1 0.1552

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 1.0000 0.0001 0.0240 0.0213 -0.0354
-0.0005 -1.0000 -0.0001 -0.0240 -0.0213 0.0354
1.0005 -0.0007 0.0008 0.1286 0.0504 0.1166
-1.0005 0.0007 -0.0008 -0.1286 -0.0504 -0.1166
-0.0006 0.0009 0.9993 -0.0548 0.1308 0.0411
0.0006 -0.0009 -0.9993 0.0548 -0.1308 -0.0411

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.572
_diffrn_reflns_theta_min         4.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(40)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 106.00   0.50    1.00    --   43.40  56.00 111.00  156
  2  ω    -19.00  59.00   0.50    1.00    --   43.40 -56.00 -31.00  156
  3  ω     31.00 110.00   0.50    4.00    --   93.53 -56.00 -31.00  158
  4  ω     78.00 156.00   0.50    4.00    --   93.53  56.00 111.00  156
  5  ω   -102.00 -17.00   0.50    1.00    --  -38.50 -74.00 138.68  170
  6  ω   -101.00 -19.00   0.50    1.00    --  -38.50 -66.00-100.88  164
  7  ω    -54.00  24.00   0.50    1.00    --  -38.50  56.00 111.00  156
  8  ω    -61.00  25.00   0.50    1.00    --  -38.50  77.00-120.00  172
  9  ω    -93.00 -14.00   0.50    1.00    --  -38.50 138.00 -30.00  158
 10  ω   -101.00 -19.00   0.50    1.00    --  -38.50 -65.00 -90.00  164
 11  ω   -101.00 -22.00   0.50    1.00    --  -38.50 -56.00 -31.00  158
 12  ω    -18.00  55.00   0.50    1.00    --   43.40 -43.00 150.00  146
 13  ω     37.00 112.00   0.50    1.00    --   43.40  21.00-120.00  150
 14  ω     37.00 112.00   0.50    1.00    --   43.40  21.00  30.00  150
 15  ω    -21.00  50.00   0.50    1.00    --   43.40 -32.00 -60.00  142
 16  ω      8.00  78.00   0.50    1.00    --   43.40-104.00 150.00  140
 17  ω      8.00  78.00   0.50    1.00    --   43.40-104.00 -30.00  140
 18  ω     38.00 126.00   0.50    4.00    --   93.53-145.00 -30.00  176
 19  ω    104.00 157.00   0.50    4.00    --   93.53  77.00  60.00  106
 20  ω     23.00 102.00   0.50    4.00    --   93.53 -17.00-120.00  158
 21  ω     29.00 121.00   0.50    4.00    --   93.53 -87.00 -30.00  184
 22  ω     87.00 156.00   0.50    4.00    --   93.53 145.00 -90.00  138
 23  ω     38.00 126.00   0.50    4.00    --   93.53-145.00 -60.00  176
 24  ω     27.00  98.00   0.50    4.00    --   93.53 -25.00 -30.00  142
 25  ω     23.00 102.00   0.50    4.00    --   93.53 -17.00  30.00  158
 26  ω     86.00 164.00   0.50    4.00    --   93.53  17.00-150.00  156
 27  ω     25.00 106.00   0.50    4.00    --   93.53 -96.00 -30.00  162
 28  ω     87.00 156.00   0.50    4.00    --   93.53 145.00-150.00  138
 29  ω     25.00 106.00   0.50    4.00    --   93.53 -96.00   0.00  162
 30  ω    104.00 157.00   0.50    4.00    --   93.53  77.00 150.00  106
 31  ω     31.00 111.00   0.50    4.00    --   93.53 -59.00  30.00  160
 32  ω     30.00 109.00   0.50    4.00    --   93.53-117.00 150.00  158
 33  ω     30.00 109.00   0.50    4.00    --   93.53-117.00 -30.00  158
 34  ω     86.00 164.00   0.50    4.00    --   93.53  17.00 -90.00  156
 35  ω    104.00 157.00   0.50    4.00    --   93.53  77.00  30.00  106
 36  ω     30.00 109.00   0.50    4.00    --   93.53-117.00  60.00  158
 37  ω     30.00 101.00   0.50    4.00    --   93.53 -33.00 150.00  142
 38  ω     31.00 114.00   0.50    4.00    --   93.53 -68.00-180.00  166
 39  ω     29.00 121.00   0.50    4.00    --   93.53 -87.00  90.00  184
 40  ω     32.00 106.00   0.50    4.00    --   93.53 -42.00  90.00  148
 41  ω    104.00 157.00   0.50    4.00    --   93.53  77.00   0.00  106
 42  ω    104.00 157.00   0.50    4.00    --   93.53  77.00 -60.00  106
 43  ω     31.00 114.00   0.50    4.00    --   93.53 -68.00 120.00  166
 44  ω   -102.00 -17.00   0.50    1.00    --  -38.50 -73.00-152.42  170
 45  ω   -102.00 -17.00   0.50    1.00    --  -38.50 -74.00  22.00  170
 46  ω   -101.00 -18.00   0.50    1.00    --  -38.50 -70.00  67.88  166
 47  ω   -101.00 -18.00   0.50    1.00    --  -38.50 -70.00 -55.27  166
 48  ω     22.00 107.00   0.50    1.00    --   43.40  72.00-104.10  170
 49  ω     25.00 106.00   0.50    1.00    --   43.40  65.00 150.00  162
 50  ω     28.00 106.00   0.50    1.00    --   43.40  54.00 -60.00  156
 51  ω     23.00 107.00   0.50    1.00    --   43.40  71.00  50.13  168
 52  ω     22.00 107.00   0.50    1.00    --   43.40  72.00 165.18  170
 53  ω    -25.00  50.00   0.50    1.00    --   43.40 -21.00-120.00  150
 54  ω     22.00 107.00   0.50    1.00    --   43.40  74.00  -0.23  170
 55  ω     25.00 106.00   0.50    1.00    --   43.40  65.00 -30.00  162
 56  ω     29.00 116.00   0.50    1.00    --   43.40  11.00 120.00  174
 57  ω     22.00 107.00   0.50    1.00    --   43.40  73.00-145.79  170
 58  ω     74.00 156.00   0.50    4.00    --   93.53  67.00 -21.85  164
 59  ω     74.00 157.00   0.50    4.00    --   93.53  68.00-164.19  166
 60  ω     73.00 157.00   0.50    4.00    --   93.53  70.00  40.63  168
 61  ω     74.00 156.00   0.50    4.00    --   93.53  67.00 139.78  164
 62  ω     77.00 156.00   0.50    4.00    --   93.53  58.00 -70.07  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1285877000
_diffrn_orient_matrix_UB_12      0.0238931000
_diffrn_orient_matrix_UB_13      -0.0547372000
_diffrn_orient_matrix_UB_21      0.0503054000
_diffrn_orient_matrix_UB_22      0.0212250000
_diffrn_orient_matrix_UB_23      0.1309022000
_diffrn_orient_matrix_UB_31      0.1164537000
_diffrn_orient_matrix_UB_32      -0.0354608000
_diffrn_orient_matrix_UB_33      0.0412188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5319
_reflns_number_total             5339
_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       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.298
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.183
_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)+(0.0149P)²+21.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0818
_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 Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C17(H17), C15(H15), C16(H16), C21(H21), C24(H24),
 C27(H27), C8(H8), C18(H18), C13(H13), C20(H20), C6(H6), C5(H5), C29(H29),
 C11(H11), C12(H12), C26(H26), C10(H10), C7(H7), C25(H25)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_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 0.26456(2) 0.35749(2) 0.69588(2) 0.01958(8) Uani 1 1 d . . . . .
Cl1 Cl 0.03193(19) 0.56610(4) 0.76121(15) 0.0402(3) Uani 1 1 d . . . . .
N2 N 0.1591(5) 0.32796(13) 0.5316(4) 0.0220(9) Uani 1 1 d . . . . .
N3 N 0.4478(5) 0.37733(13) 0.5906(4) 0.0242(9) Uani 1 1 d . . . . .
N1 N 0.3638(5) 0.37856(13) 0.8740(4) 0.0258(9) Uani 1 1 d . . . . .
N4 N 0.3067(6) 0.43702(13) 0.5787(5) 0.0285(10) Uani 1 1 d . . . . .
N5 N 0.1046(6) 0.44857(14) 0.6614(5) 0.0292(10) Uani 1 1 d . . . . .
C2 C 0.3456(6) 0.29814(15) 0.7336(5) 0.0216(10) Uani 1 1 d . . . . .
C1 C 0.0892(6) 0.34474(16) 0.7931(5) 0.0247(11) Uani 1 1 d . . . . .
N6 N 0.2759(6) 0.47853(14) 0.5553(5) 0.0355(11) Uani 1 1 d . . . . .
C3 C 0.2043(6) 0.41801(15) 0.6440(5) 0.0246(11) Uani 1 1 d . . . . .
C19 C 0.1801(6) 0.28637(16) 0.5280(5) 0.0226(10) Uani 1 1 d . . . . .
C22 C -0.0088(7) 0.32593(18) 0.3304(5) 0.0296(12) Uani 1 1 d . . . . .
H22 H -0.073300 0.340187 0.262866 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2856(6) 0.26921(16) 0.6383(5) 0.0240(11) Uani 1 1 d . . . . .
C23 C 0.0688(6) 0.34739(17) 0.4334(5) 0.0242(11) Uani 1 1 d . . . . .
H23 H 0.058776 0.376682 0.435644 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4920(7) 0.24163(18) 0.8487(6) 0.0329(13) Uani 1 1 d . . . . .
H17 H 0.563989 0.232368 0.920762 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3281(7) 0.22735(17) 0.6486(6) 0.0304(12) Uani 1 1 d . . . . .
H15 H 0.286385 0.208373 0.583162 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4311(7) 0.21377(17) 0.7541(6) 0.0338(13) Uani 1 1 d . . . . .
H16 H 0.460007 0.185372 0.761705 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0075(7) 0.28344(19) 0.3256(6) 0.0347(13) Uani 1 1 d . . . . .
H21 H -0.046803 0.268084 0.255439 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5643(7) 0.35348(18) 0.5607(5) 0.0297(12) Uani 1 1 d . . . . .
H24 H 0.573159 0.325580 0.589602 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5386(7) 0.43381(18) 0.4745(6) 0.0330(13) Uani 1 1 d . . . . .
H27 H 0.526908 0.461740 0.446205 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0529(6) 0.32497(18) 0.7479(6) 0.0292(12) Uani 1 1 d . . . . .
H8 H -0.074557 0.315810 0.661465 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4481(6) 0.28323(17) 0.8388(5) 0.0271(11) Uani 1 1 d . . . . .
H18 H 0.489361 0.301834 0.905430 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4357(7) 0.41615(16) 0.5453(5) 0.0264(11) Uani 1 1 d . . . . .
C13 C 0.5134(7) 0.39161(18) 0.9055(5) 0.0322(13) Uani 1 1 d . . . . .
H13 H 0.579486 0.391867 0.842034 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1036(7) 0.26362(17) 0.4238(5) 0.0296(12) Uani 1 1 d . . . . .
H20 H 0.117827 0.234475 0.420773 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1143(6) 0.35840(16) 0.9223(5) 0.0269(11) Uani 1 1 d . . . . .
C6 C -0.1371(7) 0.3331(2) 0.9536(6) 0.0394(15) Uani 1 1 d . . . . .
H6 H -0.214387 0.329415 1.006969 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0013(8) 0.35299(19) 1.0001(6) 0.0383(14) Uani 1 1 d . . . . .
H5 H 0.019468 0.363022 1.085675 0.046 Uiso 1 1 calc R U . . .
C29 C 0.1519(7) 0.48439(17) 0.6076(6) 0.0344(13) Uani 1 1 d . . . . .
H29 H 0.099804 0.510279 0.608604 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4747(9) 0.4044(2) 1.1207(6) 0.0423(15) Uani 1 1 d . . . . .
H11 H 0.512007 0.414055 1.204964 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5727(9) 0.40468(19) 1.0291(7) 0.0444(16) Uani 1 1 d . . . . .
H12 H 0.678453 0.413643 1.050492 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6593(7) 0.4094(2) 0.4463(5) 0.0347(13) Uani 1 1 d . . . . .
H26 H 0.733564 0.420405 0.398251 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0334(7) 0.44594(19) 0.7241(6) 0.0369(14) Uani 1 1 d . . . . .
H30A H -0.106997 0.425642 0.679334 0.055 Uiso 1 1 calc R U . . .
H30B H -0.084249 0.473132 0.721824 0.055 Uiso 1 1 calc R U . . .
H30C H -0.001581 0.437292 0.813404 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2692(7) 0.37640(16) 0.9668(5) 0.0284(12) Uani 1 1 d . . . . .
C10 C 0.3253(9) 0.39029(18) 1.0896(6) 0.0392(15) Uani 1 1 d . . . . .
H10 H 0.258703 0.389933 1.152684 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1635(7) 0.3185(2) 0.8286(6) 0.0363(14) Uani 1 1 d . . . . .
H7 H -0.257697 0.304028 0.797595 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6716(7) 0.3688(2) 0.4884(6) 0.0362(14) Uani 1 1 d . . . . .
H25 H 0.753100 0.351525 0.467991 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6623(10) 0.4949(2) 0.8775(8) 0.0536(18) Uani 1 1 d . . . . .
C32 C 0.7742(10) 0.5091(2) 0.9870(8) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.850088 0.527875 0.957600 0.089 Uiso 1 1 calc R U . . .
H32B H 0.829570 0.485207 1.030135 0.089 Uiso 1 1 calc R U . . .
H32C H 0.718313 0.523764 1.047030 0.089 Uiso 1 1 calc R U . . .
N7 N 0.5761(10) 0.4836(2) 0.7911(8) 0.077(2) 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
Ir1 N2 2.060(4) . ?
Ir1 N3 2.176(4) . ?
Ir1 N1 2.054(4) . ?
Ir1 C2 2.056(5) . ?
Ir1 C1 2.008(5) . ?
Ir1 C3 2.072(5) . ?
N2 C19 1.356(7) . ?
N2 C23 1.348(7) . ?
N3 C24 1.346(7) . ?
N3 C28 1.340(7) . ?
N1 C13 1.349(7) . ?
N1 C9 1.378(7) . ?
N4 N6 1.380(6) . ?
N4 C3 1.355(7) . ?
N4 C28 1.397(7) . ?
N5 C3 1.342(7) . ?
N5 C29 1.380(7) . ?
N5 C30 1.459(7) . ?
C2 C14 1.409(7) . ?
C2 C18 1.390(8) . ?
C1 C8 1.398(8) . ?
C1 C4 1.419(8) . ?
N6 C29 1.297(8) . ?
C19 C14 1.467(7) . ?
C19 C20 1.398(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(8) . ?
C22 C21 1.380(8) . ?
C14 C15 1.400(7) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(8) . ?
C17 C18 1.395(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(8) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.378(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(8) . ?
C27 C26 1.378(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(8) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.390(8) . ?
C20 H20 0.9500 . ?
C4 C5 1.388(8) . ?
C4 C9 1.465(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(10) . ?
C6 C7 1.387(9) . ?
C5 H5 0.9500 . ?
C29 H29 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(10) . ?
C11 C10 1.358(10) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 C10 1.385(8) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C25 H25 0.9500 . ?
C31 C32 1.457(11) . ?
C31 N7 1.141(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N2 Ir1 N3 87.90(16) . . ?
N2 Ir1 C3 98.93(18) . . ?
N1 Ir1 N2 171.12(17) . . ?
N1 Ir1 N3 98.18(17) . . ?
N1 Ir1 C2 92.99(19) . . ?
N1 Ir1 C3 88.86(19) . . ?
C2 Ir1 N2 79.79(19) . . ?
C2 Ir1 N3 96.91(18) . . ?
C2 Ir1 C3 173.0(2) . . ?
C1 Ir1 N2 94.03(19) . . ?
C1 Ir1 N3 174.65(18) . . ?
C1 Ir1 N1 80.5(2) . . ?
C1 Ir1 C2 88.3(2) . . ?
C1 Ir1 C3 98.7(2) . . ?
C3 Ir1 N3 76.11(19) . . ?
C19 N2 Ir1 116.0(3) . . ?
C23 N2 Ir1 123.8(3) . . ?
C23 N2 C19 120.1(4) . . ?
C24 N3 Ir1 126.0(4) . . ?
C28 N3 Ir1 116.0(3) . . ?
C28 N3 C24 117.9(5) . . ?
C13 N1 Ir1 124.7(4) . . ?
C13 N1 C9 119.7(5) . . ?
C9 N1 Ir1 115.4(4) . . ?
N6 N4 C28 124.1(4) . . ?
C3 N4 N6 114.1(5) . . ?
C3 N4 C28 121.7(4) . . ?
C3 N5 C29 108.6(5) . . ?
C3 N5 C30 127.6(5) . . ?
C29 N5 C30 123.8(5) . . ?
C14 C2 Ir1 113.8(4) . . ?
C18 C2 Ir1 129.1(4) . . ?
C18 C2 C14 117.1(5) . . ?
C8 C1 Ir1 127.8(4) . . ?
C8 C1 C4 117.3(5) . . ?
C4 C1 Ir1 114.8(4) . . ?
C29 N6 N4 102.3(5) . . ?
N4 C3 Ir1 113.9(4) . . ?
N5 C3 Ir1 142.8(4) . . ?
N5 C3 N4 103.0(4) . . ?
N2 C19 C14 114.8(4) . . ?
N2 C19 C20 119.6(5) . . ?
C20 C19 C14 125.6(5) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C2 C14 C19 115.3(4) . . ?
C15 C14 C2 121.5(5) . . ?
C15 C14 C19 123.2(5) . . ?
N2 C23 C22 121.6(5) . . ?
N2 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
N3 C24 H24 119.3 . . ?
N3 C24 C25 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C28 C27 H27 121.3 . . ?
C28 C27 C26 117.4(5) . . ?
C26 C27 H27 121.3 . . ?
C1 C8 H8 119.7 . . ?
C7 C8 C1 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C2 C18 C17 121.6(5) . . ?
C2 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N3 C28 N4 112.3(5) . . ?
N3 C28 C27 124.3(5) . . ?
C27 C28 N4 123.5(5) . . ?
N1 C13 H13 119.4 . . ?
N1 C13 C12 121.3(6) . . ?
C12 C13 H13 119.4 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C1 C4 C9 114.9(5) . . ?
C5 C4 C1 121.4(6) . . ?
C5 C4 C9 123.6(6) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
N5 C29 H29 124.0 . . ?
N6 C29 N5 112.0(5) . . ?
N6 C29 H29 124.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C11 C12 H12 120.6 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C9 C4 114.1(5) . . ?
N1 C9 C10 119.6(6) . . ?
C10 C9 C4 126.3(6) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
N7 C31 C32 179.1(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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 N2 C19 C14 -4.6(5) . . . . ?
Ir1 N2 C19 C20 175.6(4) . . . . ?
Ir1 N2 C23 C22 -174.8(4) . . . . ?
Ir1 N3 C24 C25 177.3(4) . . . . ?
Ir1 N3 C28 N4 1.7(6) . . . . ?
Ir1 N3 C28 C27 -178.7(4) . . . . ?
Ir1 N1 C13 C12 -178.7(4) . . . . ?
Ir1 N1 C9 C4 1.3(6) . . . . ?
Ir1 N1 C9 C10 -179.3(4) . . . . ?
Ir1 C2 C14 C19 1.6(6) . . . . ?
Ir1 C2 C14 C15 -179.9(4) . . . . ?
Ir1 C2 C18 C17 -179.6(4) . . . . ?
Ir1 C1 C8 C7 -179.8(4) . . . . ?
Ir1 C1 C4 C5 177.9(4) . . . . ?
Ir1 C1 C4 C9 -4.9(6) . . . . ?
N2 C19 C14 C2 2.0(6) . . . . ?
N2 C19 C14 C15 -176.5(5) . . . . ?
N2 C19 C20 C21 0.0(8) . . . . ?
N3 C24 C25 C26 0.1(9) . . . . ?
N1 C13 C12 C11 -0.4(9) . . . . ?
N1 C9 C10 C11 -2.7(9) . . . . ?
N4 N6 C29 N5 -0.2(6) . . . . ?
C2 C14 C15 C16 0.1(8) . . . . ?
C1 C8 C7 C6 2.6(9) . . . . ?
C1 C4 C5 C6 1.6(9) . . . . ?
C1 C4 C9 N1 2.3(7) . . . . ?
C1 C4 C9 C10 -177.0(5) . . . . ?
N6 N4 C3 Ir1 -173.8(4) . . . . ?
N6 N4 C3 N5 0.5(6) . . . . ?
N6 N4 C28 N3 173.3(5) . . . . ?
N6 N4 C28 C27 -6.3(8) . . . . ?
C3 N4 N6 C29 -0.2(6) . . . . ?
C3 N4 C28 N3 -3.2(7) . . . . ?
C3 N4 C28 C27 177.2(5) . . . . ?
C3 N5 C29 N6 0.6(7) . . . . ?
C19 N2 C23 C22 2.6(7) . . . . ?
C19 C14 C15 C16 178.5(5) . . . . ?
C22 C21 C20 C19 1.5(9) . . . . ?
C14 C2 C18 C17 1.0(8) . . . . ?
C14 C19 C20 C21 -179.8(5) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C23 N2 C19 C14 177.8(4) . . . . ?
C23 N2 C19 C20 -2.0(7) . . . . ?
C23 C22 C21 C20 -1.0(9) . . . . ?
C16 C17 C18 C2 -1.3(9) . . . . ?
C21 C22 C23 N2 -1.1(8) . . . . ?
C24 N3 C28 N4 177.6(5) . . . . ?
C24 N3 C28 C27 -2.9(8) . . . . ?
C27 C26 C25 C24 -1.3(9) . . . . ?
C8 C1 C4 C5 -1.1(8) . . . . ?
C8 C1 C4 C9 176.1(5) . . . . ?
C18 C2 C14 C19 -178.9(4) . . . . ?
C18 C2 C14 C15 -0.4(7) . . . . ?
C18 C17 C16 C15 0.9(9) . . . . ?
C28 N3 C24 C25 1.9(8) . . . . ?
C28 N4 N6 C29 -176.9(5) . . . . ?
C28 N4 C3 Ir1 3.1(6) . . . . ?
C28 N4 C3 N5 177.4(5) . . . . ?
C28 C27 C26 C25 0.5(8) . . . . ?
C13 N1 C9 C4 -175.0(5) . . . . ?
C13 N1 C9 C10 4.3(8) . . . . ?
C20 C19 C14 C2 -178.3(5) . . . . ?
C20 C19 C14 C15 3.3(8) . . . . ?
C4 C1 C8 C7 -1.0(8) . . . . ?
C4 C9 C10 C11 176.5(6) . . . . ?
C5 C4 C9 N1 179.4(5) . . . . ?
C5 C4 C9 C10 0.2(9) . . . . ?
C5 C6 C7 C8 -2.1(9) . . . . ?
C29 N5 C3 Ir1 170.7(5) . . . . ?
C29 N5 C3 N4 -0.6(6) . . . . ?
C12 C11 C10 C9 -0.5(10) . . . . ?
C26 C27 C28 N3 1.7(9) . . . . ?
C26 C27 C28 N4 -178.8(5) . . . . ?
C30 N5 C3 Ir1 -10.1(10) . . . . ?
C30 N5 C3 N4 178.5(5) . . . . ?
C30 N5 C29 N6 -178.6(5) . . . . ?
C9 N1 C13 C12 -2.8(8) . . . . ?
C9 C4 C5 C6 -175.3(5) . . . . ?
C10 C11 C12 C13 2.0(10) . . . . ?
C7 C6 C5 C4 -0.1(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
'A crystal was selected from its mother liqor, coated in protective oil and mounted on a nylon loop.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.889
_oxdiff_exptl_absorpt_empirical_full_min 0.696
