# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2338300'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;CNRS
France
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sad                 
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Ir1             2.96 eA-3  
RESPONSE: This phenomenom is quite common with Ir, Pt, Os... Complexes. One
way to get rid of this is to perform an anharmonic refinement of the Ir atom.
However since the residual density is not huge, we chose to keep the
classical harmonic refinement.
;
# end Validation Reply Form
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 Ir N5, F6 P, C2 H3 N'
_chemical_formula_sum            'C41 H38 F6 Ir N6 P'
_chemical_formula_weight         951.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   13.434(3)
_cell_length_b                   10.373(2)
_cell_length_c                   28.120(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                90
_cell_volume                     3857.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48400
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    3.570
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.661993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1687 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.6620.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48400
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      200.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  Bruker-AXS-enraf-noniusKappaAPEXII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7772
_reflns_number_total             8781
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.714
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8781
_refine_ls_number_restraints     754
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.142
_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)+(0.0129P)²+10.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C36
 2.5 with sigma of 0.02
 C37-C39
 2.5 with sigma of 0.02
 C37-C38
 1.53 with sigma of 0.02
 C38-C39
 1.53 with sigma of 0.02
3. Rigid bond restraints
 P1, F3A, F5B, F4B, F2, F4A, F3B, F1, F5A, F6A, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Ir1, C2, C1, N1, N2, N4, N3, C17, C13, C7, C3, C8, C12, C18, C22, C30, C25,
 C35, C31, C16, H13, C14, C6, C4, H3, C9, H12, C11, C19, C21, H22, N5, C24, C26,
  C34, H35, C32, H16, C15, H14, H6, C5, H4, H9, C10, H11, H19, C20, H21, C36,
 C23, C27, H26, H34, C33, H32, H15, H5, H10, H20, H36A, H36B, C37, C28, H23,
 H27, H33, C38, C29, C39, H29A, H29B, H29C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
P1 \\sim F3A \\sim F5B \\sim F4B \\sim F2 \\sim F4A \\sim F3B \\sim F1 \\sim
F5A \\sim F6A \\sim F6B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Ir1 \\sim C2 \\sim C1 \\sim N1 \\sim N2 \\sim N4 \\sim N3 \\sim C17 \\sim C13
\\sim C7 \\sim C3 \\sim C8 \\sim C12 \\sim C18 \\sim C22 \\sim C30 \\sim C25
\\sim C35 \\sim C31 \\sim C16 \\sim H13 \\sim C14 \\sim C6 \\sim C4 \\sim H3
\\sim C9 \\sim H12 \\sim C11 \\sim C19 \\sim C21 \\sim H22 \\sim N5 \\sim C24
\\sim C26 \\sim C34 \\sim H35 \\sim C32 \\sim H16 \\sim C15 \\sim H14 \\sim H6
\\sim C5 \\sim H4 \\sim H9 \\sim C10 \\sim H11 \\sim H19 \\sim C20 \\sim H21
\\sim C36 \\sim C23 \\sim C27 \\sim H26 \\sim H34 \\sim C33 \\sim H32 \\sim H15
\\sim H5 \\sim H10 \\sim H20 \\sim H36A \\sim H36B \\sim C37 \\sim C28 \\sim
H23 \\sim H27 \\sim H33 \\sim C38 \\sim C29 \\sim C39 \\sim H29A \\sim H29B
\\sim H29C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
5. Others
 Sof(F4B)=Sof(F5B)=Sof(F3B)=Sof(F6B)=1-FVAR(1)
 Sof(F5A)=Sof(F4A)=Sof(F3A)=Sof(F6A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C27(H27), C26(H26), C34(H34), C32(H32), C4(H4), C35(H35), C12(H12),
 C21(H21), C9(H9), C22(H22), C6(H6), C5(H5), C3(H3), C13(H13), C14(H14),
 C33(H33), C11(H11), C19(H19), C16(H16), C10(H10), C20(H20), C15(H15)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.26455(2) 0.79911(2) 0.45018(2) 0.02275(5) Uani 1 1 d . U . . .
P1 P 0.33145(10) 0.31438(13) 0.69688(5) 0.0469(3) Uani 1 1 d . U . . .
N1 N 0.1306(2) 0.8824(3) 0.41988(12) 0.0287(7) Uani 1 1 d . U . . .
N2 N 0.3912(2) 0.7178(3) 0.48987(11) 0.0260(6) Uani 1 1 d . U . . .
N4 N 0.2644(2) 0.6607(3) 0.39421(11) 0.0247(6) Uani 1 1 d . U . . .
N5 N 0.3076(2) 0.5973(3) 0.32485(11) 0.0302(7) Uani 1 1 d . U . . .
N3 N 0.3408(2) 0.8942(3) 0.39794(11) 0.0276(7) Uani 1 1 d . U . . .
F2 F 0.4200(3) 0.2607(4) 0.73646(14) 0.0918(12) Uani 1 1 d . U . . .
C24 C 0.2565(3) 0.4962(4) 0.34130(13) 0.0275(8) Uani 1 1 d . U . . .
C28 C 0.1796(3) 0.2923(4) 0.34855(15) 0.0337(9) Uani 1 1 d . U . . .
C1 C 0.2638(3) 0.9478(4) 0.49618(14) 0.0279(8) Uani 1 1 d . U . . .
C23 C 0.2321(3) 0.3737(4) 0.32266(14) 0.0326(9) Uani 1 1 d . U . . .
H23 H 0.250805 0.346800 0.293161 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3099(3) 0.6954(4) 0.35759(13) 0.0274(7) Uani 1 1 d . U . . .
C27 C 0.1537(3) 0.3345(4) 0.39238(15) 0.0352(9) Uani 1 1 d . U . . .
H27 H 0.118242 0.276971 0.409738 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1998(3) 0.6947(3) 0.49668(13) 0.0247(7) Uani 1 1 d . U . . .
C26 C 0.1775(3) 0.4553(4) 0.41119(14) 0.0303(8) Uani 1 1 d . U . . .
H26 H 0.159144 0.481598 0.440850 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1782(3) 1.0288(4) 0.48503(15) 0.0315(8) Uani 1 1 d . U . . .
C25 C 0.2294(3) 0.5374(4) 0.38503(13) 0.0240(7) Uani 1 1 d . U . . .
C8 C 0.1021(3) 0.9865(4) 0.44410(15) 0.0321(8) Uani 1 1 d . U . . .
C34 C 0.4203(4) 1.0753(5) 0.36794(17) 0.0446(11) Uani 1 1 d . U . . .
H34 H 0.443879 1.161569 0.372337 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3962(3) 0.8813(5) 0.32196(16) 0.0428(10) Uani 1 1 d . U . . .
H32 H 0.403186 0.833149 0.294004 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3228(4) 1.0862(4) 0.56522(17) 0.0439(11) Uani 1 1 d . U . . .
H4 H 0.371811 1.104413 0.593105 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3749(3) 1.0155(4) 0.40247(16) 0.0351(9) Uani 1 1 d . U . . .
H35 H 0.367696 1.062454 0.430657 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2687(3) 0.6223(4) 0.53036(14) 0.0297(8) Uani 1 1 d . U . . .
F1 F 0.2420(3) 0.3675(4) 0.65759(13) 0.0887(12) Uani 1 1 d . U . . .
C12 C 0.0662(3) 0.8346(4) 0.38213(16) 0.0387(10) Uani 1 1 d . U . . .
H12 H 0.087489 0.763942 0.364922 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3747(3) 0.6399(4) 0.52686(14) 0.0292(8) Uani 1 1 d . U . . .
F5A F 0.2693(5) 0.3371(9) 0.73810(19) 0.097(2) Uani 0.825(11) 1 d . U P A 1
C21 C 0.5696(3) 0.6919(5) 0.51407(18) 0.0454(11) Uani 1 1 d . U . . .
H21 H 0.636154 0.710243 0.508899 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0060(3) 1.0391(5) 0.42994(18) 0.0436(11) Uani 1 1 d . U . . .
H9 H -0.014107 1.111442 0.446692 0.052 Uiso 1 1 calc R U . . .
F4A F 0.2875(6) 0.1761(5) 0.6866(3) 0.110(3) Uani 0.825(11) 1 d . U P A 1
C22 C 0.4865(3) 0.7415(4) 0.48360(16) 0.0343(9) Uani 1 1 d . U . . .
H22 H 0.497053 0.794110 0.457292 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1679(4) 1.1378(4) 0.51306(17) 0.0419(10) Uani 1 1 d . U . . .
H6 H 0.111106 1.192914 0.504537 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2399(4) 1.1656(5) 0.55295(18) 0.0470(11) Uani 1 1 d . U . . .
H5 H 0.232480 1.239352 0.572033 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3348(3) 0.9797(4) 0.53690(15) 0.0358(9) Uani 1 1 d . U . . .
H3 H 0.393096 0.927095 0.545452 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3471(3) 0.5934(5) 0.27902(14) 0.0400(10) Uani 1 1 d D U . . .
H36A H 0.357711 0.502582 0.270362 0.048 Uiso 1 1 calc R U . . .
H36B H 0.413345 0.637746 0.283466 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2751(4) 0.6576(5) 0.23796(16) 0.0500(12) Uani 1 1 d D U . . .
H37A H 0.210035 0.610546 0.232161 0.060 Uiso 1 1 calc R U . B 1
H37B H 0.261691 0.747286 0.247132 0.060 Uiso 1 1 calc R U . B 1
C13 C 0.0980(3) 0.6855(4) 0.50004(15) 0.0334(9) Uani 1 1 d . U . . .
H13 H 0.049649 0.734182 0.478597 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0659(3) 0.6066(4) 0.53414(17) 0.0424(10) Uani 1 1 d . U . . .
H14 H -0.004086 0.602570 0.535821 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3515(3) 0.8258(4) 0.35763(14) 0.0306(8) Uani 1 1 d . U . . .
C33 C 0.4308(4) 1.0074(5) 0.32697(17) 0.0489(12) Uani 1 1 d . U . . .
H33 H 0.461223 1.046362 0.302515 0.059 Uiso 1 1 calc R U . . .
F3A F 0.3970(4) 0.2992(9) 0.65528(19) 0.096(2) Uani 0.825(11) 1 d . U P A 1
C29 C 0.1482(4) 0.1590(4) 0.33001(17) 0.0439(11) Uani 1 1 d . U . . .
H29A H 0.182602 0.137570 0.303053 0.066 Uiso 1 1 calc R U . . .
H29B H 0.074874 0.156956 0.318927 0.066 Uiso 1 1 calc R U . . .
H29C H 0.166802 0.095995 0.356028 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0296(3) 0.8836(5) 0.36721(19) 0.0517(12) Uani 1 1 d . U . . .
H11 H -0.073738 0.847031 0.340544 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4567(3) 0.5878(5) 0.55858(17) 0.0442(11) Uani 1 1 d . U . . .
H19 H 0.445480 0.533807 0.584422 0.053 Uiso 1 1 calc R U . . .
F6A F 0.3807(6) 0.4531(5) 0.7066(2) 0.105(2) Uani 0.825(11) 1 d . U P A 1
C16 C 0.2354(4) 0.5416(4) 0.56384(16) 0.0408(10) Uani 1 1 d . U . . .
H16 H 0.282662 0.491815 0.585432 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9927(5) 0.5536(8) 0.2862(2) 0.0700(17) Uani 1 1 d . . . . .
C10 C -0.0595(3) 0.9871(5) 0.3920(2) 0.0541(13) Uani 1 1 d . U . . .
H10 H -0.125331 1.022259 0.382759 0.065 Uiso 1 1 calc R U . . .
N6 N 1.0414(5) 0.6429(7) 0.2856(2) 0.0869(18) Uani 1 1 d . . . . .
C20 C 0.5539(4) 0.6153(5) 0.55212(19) 0.0528(13) Uani 1 1 d . U . . .
H20 H 0.609945 0.581462 0.573872 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1334(4) 0.5342(5) 0.56555(18) 0.0472(11) Uani 1 1 d . U . . .
H15 H 0.110140 0.479274 0.588315 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9310(6) 0.4410(7) 0.2869(3) 0.103(3) Uani 1 1 d . . . . .
H41A H 0.946980 0.399821 0.318686 0.154 Uiso 1 1 calc R U . . .
H41B H 0.944429 0.380426 0.262024 0.154 Uiso 1 1 calc R U . . .
H41C H 0.859516 0.465771 0.280450 0.154 Uiso 1 1 calc R U . . .
C38 C 0.3201(6) 0.6586(6) 0.19187(18) 0.0769(19) Uani 1 1 d D U . C 1
H38A H 0.391037 0.688375 0.199933 0.092 Uiso 1 1 calc R U . C 1
H38B H 0.321125 0.568965 0.179834 0.092 Uiso 1 1 calc R U . C 1
C39 C 0.2674(8) 0.7385(7) 0.1534(2) 0.120(3) Uani 1 1 d D U . C 1
H39A H 0.281972 0.829461 0.161100 0.180 Uiso 1 1 calc R U . C 1
H39B H 0.194488 0.723422 0.149794 0.180 Uiso 1 1 calc R U . C 1
H39C H 0.290169 0.716888 0.123064 0.180 Uiso 1 1 calc R U . C 1
F4B F 0.244(2) 0.227(4) 0.7146(10) 0.112(11) Uani 0.175(11) 1 d . U P A 2
F5B F 0.299(3) 0.428(3) 0.7245(13) 0.113(11) Uani 0.175(11) 1 d . U P A 2
F3B F 0.371(4) 0.201(4) 0.6731(12) 0.123(11) Uani 0.175(11) 1 d . U P A 2
F6B F 0.401(2) 0.395(5) 0.6760(16) 0.125(11) Uani 0.175(11) 1 d . U P A 2


_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 N1 2.043(3) . ?
Ir1 N2 2.045(3) . ?
Ir1 N4 2.130(3) . ?
Ir1 N3 2.170(3) . ?
Ir1 C1 2.014(4) . ?
Ir1 C2 2.010(4) . ?
P1 F2 1.581(4) . ?
P1 F1 1.581(3) . ?
P1 F5A 1.561(4) . ?
P1 F4A 1.559(5) . ?
P1 F3A 1.590(5) . ?
P1 F6A 1.587(5) . ?
P1 F4B 1.63(2) . ?
P1 F5B 1.51(2) . ?
P1 F3B 1.50(2) . ?
P1 F6B 1.45(3) . ?
N1 C8 1.367(5) . ?
N1 C12 1.341(5) . ?
N2 C18 1.366(5) . ?
N2 C22 1.345(5) . ?
N4 C30 1.335(5) . ?
N4 C25 1.372(5) . ?
N5 C24 1.377(5) . ?
N5 C30 1.369(5) . ?
N5 C36 1.478(5) . ?
N3 C35 1.337(5) . ?
N3 C31 1.366(5) . ?
C24 C23 1.392(6) . ?
C24 C25 1.408(5) . ?
C28 C23 1.386(6) . ?
C28 C27 1.408(6) . ?
C28 C29 1.511(6) . ?
C1 C7 1.414(5) . ?
C1 C3 1.396(5) . ?
C23 H23 0.9500 . ?
C30 C31 1.463(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.376(6) . ?
C2 C17 1.417(5) . ?
C2 C13 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(5) . ?
C7 C8 1.466(6) . ?
C7 C6 1.399(6) . ?
C8 C9 1.393(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(6) . ?
C34 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C32 C33 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C4 C3 1.387(6) . ?
C35 H35 0.9500 . ?
C17 C18 1.456(6) . ?
C17 C16 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(6) . ?
C18 C19 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C21 C20 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(7) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.377(7) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C33 H33 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(7) . ?
C40 N6 1.136(9) . ?
C40 C41 1.434(10) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.447(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N1 Ir1 N2 171.64(13) . . ?
N1 Ir1 N4 95.20(13) . . ?
N1 Ir1 N3 90.63(12) . . ?
N2 Ir1 N4 91.04(12) . . ?
N2 Ir1 N3 96.35(12) . . ?
N4 Ir1 N3 75.25(12) . . ?
C1 Ir1 N1 80.81(15) . . ?
C1 Ir1 N2 93.61(14) . . ?
C1 Ir1 N4 172.38(14) . . ?
C1 Ir1 N3 98.21(14) . . ?
C2 Ir1 N1 92.83(14) . . ?
C2 Ir1 N2 80.58(14) . . ?
C2 Ir1 N4 99.98(13) . . ?
C2 Ir1 N3 174.36(13) . . ?
C2 Ir1 C1 86.75(15) . . ?
F2 P1 F1 179.4(2) . . ?
F2 P1 F3A 92.2(3) . . ?
F2 P1 F6A 87.6(3) . . ?
F2 P1 F4B 94.8(10) . . ?
F1 P1 F3A 88.3(3) . . ?
F1 P1 F6A 92.7(3) . . ?
F1 P1 F4B 84.6(10) . . ?
F5A P1 F2 88.0(3) . . ?
F5A P1 F1 91.5(3) . . ?
F5A P1 F3A 176.8(5) . . ?
F5A P1 F6A 89.8(4) . . ?
F4A P1 F2 91.2(3) . . ?
F4A P1 F1 88.5(3) . . ?
F4A P1 F5A 92.5(4) . . ?
F4A P1 F3A 90.7(4) . . ?
F4A P1 F6A 177.4(5) . . ?
F6A P1 F3A 87.0(4) . . ?
F5B P1 F2 99.2(11) . . ?
F5B P1 F1 80.6(11) . . ?
F5B P1 F4B 89(2) . . ?
F3B P1 F2 75.7(12) . . ?
F3B P1 F1 104.4(12) . . ?
F3B P1 F4B 92(2) . . ?
F3B P1 F5B 174.9(17) . . ?
F6B P1 F2 91.6(13) . . ?
F6B P1 F1 88.9(13) . . ?
F6B P1 F4B 173.3(16) . . ?
F6B P1 F5B 91(3) . . ?
F6B P1 F3B 88(3) . . ?
C8 N1 Ir1 115.5(3) . . ?
C12 N1 Ir1 124.9(3) . . ?
C12 N1 C8 119.2(3) . . ?
C18 N2 Ir1 115.4(2) . . ?
C22 N2 Ir1 125.0(3) . . ?
C22 N2 C18 119.5(3) . . ?
C30 N4 Ir1 116.6(3) . . ?
C30 N4 C25 107.1(3) . . ?
C25 N4 Ir1 136.3(2) . . ?
C24 N5 C36 123.3(3) . . ?
C30 N5 C24 107.1(3) . . ?
C30 N5 C36 129.6(3) . . ?
C35 N3 Ir1 123.9(3) . . ?
C35 N3 C31 118.9(3) . . ?
C31 N3 Ir1 117.1(3) . . ?
N5 C24 C23 131.8(4) . . ?
N5 C24 C25 106.4(3) . . ?
C23 C24 C25 121.7(4) . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 C29 120.9(4) . . ?
C27 C28 C29 119.3(4) . . ?
C7 C1 Ir1 114.1(3) . . ?
C3 C1 Ir1 128.9(3) . . ?
C3 C1 C7 117.0(4) . . ?
C24 C23 H23 121.1 . . ?
C28 C23 C24 117.8(4) . . ?
C28 C23 H23 121.1 . . ?
N4 C30 N5 111.0(3) . . ?
N4 C30 C31 118.3(3) . . ?
N5 C30 C31 130.6(3) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 C28 122.9(4) . . ?
C26 C27 H27 118.5 . . ?
C17 C2 Ir1 114.5(3) . . ?
C13 C2 Ir1 128.6(3) . . ?
C13 C2 C17 116.9(4) . . ?
C27 C26 H26 121.4 . . ?
C27 C26 C25 117.3(4) . . ?
C25 C26 H26 121.4 . . ?
C1 C7 C8 115.1(4) . . ?
C6 C7 C1 120.8(4) . . ?
C6 C7 C8 124.0(4) . . ?
N4 C25 C24 108.3(3) . . ?
N4 C25 C26 131.2(4) . . ?
C26 C25 C24 120.5(3) . . ?
N1 C8 C7 114.2(3) . . ?
N1 C8 C9 119.6(4) . . ?
C9 C8 C7 126.2(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.7(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
N3 C35 C34 122.8(4) . . ?
N3 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C2 C17 C18 114.8(3) . . ?
C16 C17 C2 121.5(4) . . ?
C16 C17 C18 123.7(4) . . ?
N1 C12 H12 118.6 . . ?
N1 C12 C11 122.9(5) . . ?
C11 C12 H12 118.6 . . ?
N2 C18 C17 114.6(3) . . ?
N2 C18 C19 120.0(4) . . ?
C19 C18 C17 125.4(4) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
N2 C22 C21 122.3(4) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C3 H3 119.1 . . ?
C4 C3 C1 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
N5 C36 H36A 109.2 . . ?
N5 C36 H36B 109.2 . . ?
N5 C36 C37 111.8(4) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.7(4) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C2 C13 H13 119.4 . . ?
C14 C13 C2 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
N3 C31 C30 112.7(3) . . ?
N3 C31 C32 120.5(4) . . ?
C32 C31 C30 126.8(4) . . ?
C34 C33 C32 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 H11 120.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
N6 C40 C41 179.9(10) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C37 115.2(6) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N1 C8 C7 6.2(4) . . . . ?
Ir1 N1 C8 C9 -171.5(3) . . . . ?
Ir1 N1 C12 C11 170.4(3) . . . . ?
Ir1 N2 C18 C17 3.0(4) . . . . ?
Ir1 N2 C18 C19 -174.9(3) . . . . ?
Ir1 N2 C22 C21 174.6(3) . . . . ?
Ir1 N4 C30 N5 178.1(2) . . . . ?
Ir1 N4 C30 C31 -2.8(4) . . . . ?
Ir1 N4 C25 C24 -178.2(3) . . . . ?
Ir1 N4 C25 C26 0.6(6) . . . . ?
Ir1 N3 C35 C34 -177.8(3) . . . . ?
Ir1 N3 C31 C30 -1.2(4) . . . . ?
Ir1 N3 C31 C32 177.8(3) . . . . ?
Ir1 C1 C7 C8 3.7(4) . . . . ?
Ir1 C1 C7 C6 -178.6(3) . . . . ?
Ir1 C1 C3 C4 -179.7(3) . . . . ?
Ir1 C2 C17 C18 2.4(4) . . . . ?
Ir1 C2 C17 C16 -177.7(3) . . . . ?
Ir1 C2 C13 C14 179.0(3) . . . . ?
N1 C8 C9 C10 -0.1(6) . . . . ?
N1 C12 C11 C10 0.7(7) . . . . ?
N2 C18 C19 C20 -0.2(7) . . . . ?
N4 C30 C31 N3 2.6(5) . . . . ?
N4 C30 C31 C32 -176.4(4) . . . . ?
N5 C24 C23 C28 179.5(4) . . . . ?
N5 C24 C25 N4 -0.2(4) . . . . ?
N5 C24 C25 C26 -179.1(3) . . . . ?
N5 C30 C31 N3 -178.4(4) . . . . ?
N5 C30 C31 C32 2.6(7) . . . . ?
N5 C36 C37 C38 177.0(4) . . . . ?
C24 N5 C30 N4 1.1(4) . . . . ?
C24 N5 C30 C31 -178.0(4) . . . . ?
C24 N5 C36 C37 97.1(5) . . . . ?
C28 C27 C26 C25 0.0(6) . . . . ?
C1 C7 C8 N1 -6.5(5) . . . . ?
C1 C7 C8 C9 171.0(4) . . . . ?
C1 C7 C6 C5 -2.0(6) . . . . ?
C23 C24 C25 N4 179.3(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C23 C28 C27 C26 0.5(6) . . . . ?
C30 N4 C25 C24 0.8(4) . . . . ?
C30 N4 C25 C26 179.6(4) . . . . ?
C30 N5 C24 C23 -179.9(4) . . . . ?
C30 N5 C24 C25 -0.5(4) . . . . ?
C30 N5 C36 C37 -80.7(5) . . . . ?
C27 C28 C23 C24 -0.6(6) . . . . ?
C27 C26 C25 N4 -179.1(4) . . . . ?
C27 C26 C25 C24 -0.4(5) . . . . ?
C2 C17 C18 N2 -3.5(5) . . . . ?
C2 C17 C18 C19 174.3(4) . . . . ?
C2 C17 C16 C15 -2.0(7) . . . . ?
C2 C13 C14 C15 -0.4(7) . . . . ?
C7 C1 C3 C4 -0.2(6) . . . . ?
C7 C8 C9 C10 -177.4(4) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C25 N4 C30 N5 -1.2(4) . . . . ?
C25 N4 C30 C31 178.0(3) . . . . ?
C25 C24 C23 C28 0.2(6) . . . . ?
C8 N1 C12 C11 -1.9(6) . . . . ?
C8 C7 C6 C5 175.4(4) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C35 N3 C31 C30 -179.5(3) . . . . ?
C35 N3 C31 C32 -0.5(6) . . . . ?
C35 C34 C33 C32 -0.5(7) . . . . ?
C17 C2 C13 C14 -1.5(6) . . . . ?
C17 C18 C19 C20 -177.9(4) . . . . ?
C17 C16 C15 C14 0.0(7) . . . . ?
C12 N1 C8 C7 179.2(4) . . . . ?
C12 N1 C8 C9 1.5(6) . . . . ?
C12 C11 C10 C9 0.8(8) . . . . ?
C18 N2 C22 C21 -1.5(6) . . . . ?
C18 C17 C16 C15 177.9(4) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C22 N2 C18 C17 179.4(3) . . . . ?
C22 N2 C18 C19 1.5(6) . . . . ?
C22 C21 C20 C19 1.1(8) . . . . ?
C6 C7 C8 N1 175.9(4) . . . . ?
C6 C7 C8 C9 -6.6(7) . . . . ?
C5 C4 C3 C1 -1.3(7) . . . . ?
C3 C1 C7 C8 -175.8(4) . . . . ?
C3 C1 C7 C6 1.9(6) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C36 N5 C24 C23 1.9(6) . . . . ?
C36 N5 C24 C25 -178.7(3) . . . . ?
C36 N5 C30 N4 179.1(4) . . . . ?
C36 N5 C30 C31 0.1(7) . . . . ?
C36 C37 C38 C39 -168.6(6) . . . . ?
C13 C2 C17 C18 -177.2(3) . . . . ?
C13 C2 C17 C16 2.7(6) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C31 N3 C35 C34 0.4(6) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C33 C34 C35 N3 0.1(7) . . . . ?
C33 C32 C31 N3 0.1(7) . . . . ?
C33 C32 C31 C30 179.0(4) . . . . ?
C29 C28 C23 C24 178.5(4) . . . . ?
C29 C28 C27 C26 -178.5(4) . . . . ?
C16 C17 C18 N2 176.6(4) . . . . ?
C16 C17 C18 C19 -5.7(7) . . . . ?
C20 C21 C22 N2 0.2(7) . . . . ?

_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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2338301'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;CNRS
France
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 Cl Ir N5, F6 P, C2 H3 N'
_chemical_formula_sum            'C41 H37 Cl F6 Ir N6 P'
_chemical_formula_weight         986.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   13.384(3)
_cell_length_b                   10.828(2)
_cell_length_c                   27.667(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90
_cell_volume                     3935.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50722
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.461
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.485053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1328 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.4851.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50690
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8267
_reflns_number_total             8843
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT-2016 (Sheldrick, 2008)'
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.339
_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)+11.8524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, F3A, F5B, F6B, F4A, F4B, F1, F2, F6A, F3B, F5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim F3A \\sim F5B \\sim F6B \\sim F4A \\sim F4B \\sim F1 \\sim F2 \\sim
F6A \\sim F3B \\sim F5A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
4. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F3B)=Sof(F5B)=Sof(F4B)=Sof(F6B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C12(H12), C23(H23), C35(H35), C27(H27), C26(H26), C33(H33), C4(H4),
 C14(H14), C3(H3), C16(H16), C19(H19), C13(H13), C9(H9), C22(H22), C6(H6),
 C21(H21), C20(H20), C5(H5), C15(H15), C11(H11), C10(H10)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76125(2) 0.78988(2) 0.44706(2) 0.02510(5) Uani 1 1 d . . . . .
Cl1 Cl 0.95839(11) 1.19087(11) 0.36507(5) 0.0525(3) Uani 1 1 d . . . . .
P1 P 0.16821(11) 0.67912(13) 0.30582(5) 0.0446(3) Uani 1 1 d . U . . .
N3 N 0.8367(2) 0.8726(3) 0.39250(12) 0.0278(7) Uani 1 1 d . . . . .
N1 N 0.6265(3) 0.8694(3) 0.41507(13) 0.0323(8) Uani 1 1 d . . . . .
N5 N 0.8022(3) 0.5812(3) 0.32299(12) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.7584(2) 0.6496(3) 0.39225(12) 0.0266(7) Uani 1 1 d . . . . .
C1 C 0.7625(3) 0.9366(4) 0.49202(15) 0.0291(8) Uani 1 1 d . . . . .
N2 N 0.8891(3) 0.7109(3) 0.48815(12) 0.0288(7) Uani 1 1 d . . . . .
C30 C 0.8046(3) 0.6778(4) 0.35461(14) 0.0289(9) Uani 1 1 d . . . . .
C2 C 0.6971(3) 0.6933(4) 0.49498(14) 0.0276(8) Uani 1 1 d . . . . .
C24 C 0.7495(3) 0.4875(4) 0.34056(15) 0.0308(9) Uani 1 1 d . . . . .
F2 F 0.0701(3) 0.7115(5) 0.26578(14) 0.0884(12) Uani 1 1 d . U . . .
C25 C 0.7222(3) 0.5322(4) 0.38431(15) 0.0293(8) Uani 1 1 d . . . . .
C31 C 0.8476(3) 0.8015(4) 0.35301(14) 0.0301(8) Uani 1 1 d . . . . .
C32 C 0.8941(4) 0.8483(4) 0.31650(16) 0.0372(10) Uani 1 1 d . . . . .
H32 H 0.901581 0.797719 0.289355 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7656(3) 0.6193(4) 0.52796(14) 0.0322(9) Uani 1 1 d . . . . .
C8 C 0.5984(3) 0.9705(4) 0.43862(17) 0.0366(10) Uani 1 1 d . . . . .
C12 C 0.5619(4) 0.8217(5) 0.37640(18) 0.0436(11) Uani 1 1 d . . . . .
H12 H 0.583066 0.752814 0.359603 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7256(3) 0.3700(4) 0.32313(16) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.744097 0.341680 0.293550 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6756(3) 1.0130(4) 0.48010(16) 0.0344(10) Uani 1 1 d . . . . .
C36 C 0.8393(4) 0.5744(4) 0.27623(16) 0.0362(10) Uani 1 1 d . . . . .
H36A H 0.846563 0.486592 0.267532 0.043 Uiso 1 1 calc R U . . .
H36B H 0.907399 0.613178 0.280678 0.043 Uiso 1 1 calc R U . . .
F1 F 0.2661(3) 0.6474(4) 0.34587(15) 0.0886(13) Uani 1 1 d . U . . .
C35 C 0.8715(3) 0.9891(4) 0.39489(16) 0.0345(9) Uani 1 1 d . . . . .
H35 H 0.864221 1.038589 0.422374 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6724(3) 0.2928(4) 0.35088(18) 0.0386(10) Uani 1 1 d . . . . .
C27 C 0.6467(4) 0.3378(5) 0.39303(18) 0.0432(11) Uani 1 1 d . . . . .
H27 H 0.610310 0.284956 0.410962 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6705(3) 0.4567(4) 0.41136(17) 0.0363(10) Uani 1 1 d . . . . .
H26 H 0.651978 0.484259 0.441024 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8720(3) 0.6326(4) 0.52443(15) 0.0310(9) Uani 1 1 d . . . . .
F3B F 0.219(3) 0.634(4) 0.2604(11) 0.096(7) Uani 0.35(4) 1 d . U P A 1
C33 C 0.9303(4) 0.9699(5) 0.31929(17) 0.0416(11) Uani 1 1 d . . . . .
H33 H 0.962806 1.002802 0.294464 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8247(4) 1.0753(5) 0.56042(19) 0.0483(12) Uani 1 1 d . . . . .
H4 H 0.875269 1.095269 0.588382 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7680(4) 0.6386(5) 0.23394(17) 0.0445(12) Uani 1 1 d . . . . .
H37A H 0.701956 0.594517 0.227140 0.053 Uiso 1 1 calc R U . . .
H37B H 0.755185 0.724104 0.243832 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9175(3) 1.0400(4) 0.35872(17) 0.0371(10) Uani 1 1 d . . . . .
C14 C 0.5618(4) 0.6117(5) 0.53248(19) 0.0465(12) Uani 1 1 d . . . . .
H14 H 0.491826 0.610109 0.534654 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8366(4) 0.9712(4) 0.53275(17) 0.0385(10) Uani 1 1 d . . . . .
H3 H 0.896220 0.922331 0.541633 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7315(4) 0.5398(5) 0.56128(17) 0.0441(12) Uani 1 1 d . . . . .
H16 H 0.778255 0.488020 0.582225 0.053 Uiso 1 1 calc R U . . .
F5B F 0.115(3) 0.726(4) 0.3460(12) 0.098(8) Uani 0.35(4) 1 d . U P A 1
C19 C 0.9546(4) 0.5765(4) 0.55517(18) 0.0440(12) Uani 1 1 d . . . . .
H19 H 0.943089 0.521371 0.580253 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5936(3) 0.6884(4) 0.49838(17) 0.0359(10) Uani 1 1 d . . . . .
H13 H 0.545429 0.737980 0.477191 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5008(4) 1.0212(5) 0.4233(2) 0.0506(14) Uani 1 1 d . . . . .
H9 H 0.480798 1.091642 0.439582 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9850(3) 0.7339(4) 0.48263(17) 0.0358(10) Uani 1 1 d . . . . .
H22 H 0.995911 0.789019 0.457431 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6658(4) 1.1188(5) 0.5078(2) 0.0483(13) Uani 1 1 d . . . . .
H6 H 0.607371 1.169725 0.499088 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0681(4) 0.6800(5) 0.5124(2) 0.0465(12) Uani 1 1 d . . . . .
H21 H 1.135151 0.697073 0.507712 0.056 Uiso 1 1 calc R U . . .
F4B F 0.218(3) 0.807(3) 0.3003(15) 0.101(8) Uani 0.35(4) 1 d . U P A 1
C20 C 1.0516(4) 0.6005(5) 0.5493(2) 0.0524(14) Uani 1 1 d . . . . .
H20 H 1.107694 0.562807 0.570451 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7402(5) 1.1499(5) 0.5477(2) 0.0524(14) Uani 1 1 d . . . . .
H5 H 0.733261 1.222116 0.566322 0.063 Uiso 1 1 calc R U . . .
F6B F 0.111(3) 0.557(3) 0.3031(11) 0.099(6) Uani 0.35(4) 1 d . U P A 1
C15 C 0.6298(5) 0.5375(5) 0.56340(19) 0.0517(14) Uani 1 1 d . . . . .
H15 H 0.606142 0.484699 0.586215 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4654(4) 0.8699(6) 0.3603(2) 0.0583(15) Uani 1 1 d . . . . .
H11 H 0.421163 0.835021 0.332677 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6448(4) 0.1640(5) 0.3333(2) 0.0492(13) Uani 1 1 d . . . . .
H29A H 0.570711 0.157646 0.322905 0.074 Uiso 1 1 calc R U . . .
H29B H 0.667986 0.105479 0.360158 0.074 Uiso 1 1 calc R U . . .
H29C H 0.677510 0.144664 0.305454 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4863(6) 0.5439(9) 0.2830(3) 0.078(2) Uani 1 1 d . . . . .
C38 C 0.8122(5) 0.6418(5) 0.18747(18) 0.0530(14) Uani 1 1 d . . . . .
H38A H 0.810866 0.557340 0.173638 0.064 Uiso 1 1 calc R U . . .
H38B H 0.884209 0.668405 0.195982 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4346(4) 0.9688(6) 0.3848(3) 0.0622(17) Uani 1 1 d . . . . .
H10 H 0.367709 1.000831 0.375134 0.075 Uiso 1 1 calc R U . . .
N6 N 0.5374(5) 0.6283(8) 0.2815(2) 0.090(2) Uani 1 1 d . . . . .
C41 C 0.4207(7) 0.4391(8) 0.2836(4) 0.114(3) Uani 1 1 d . . . . .
H41A H 0.431615 0.404401 0.316962 0.171 Uiso 1 1 calc R U . . .
H41B H 0.436293 0.376344 0.260650 0.171 Uiso 1 1 calc R U . . .
H41C H 0.349587 0.464995 0.273751 0.171 Uiso 1 1 calc R U . . .
C39 C 0.7550(6) 0.7280(6) 0.1486(2) 0.076(2) Uani 1 1 d . . . . .
H39A H 0.682120 0.708661 0.142950 0.114 Uiso 1 1 calc R U . . .
H39B H 0.780104 0.717509 0.117849 0.114 Uiso 1 1 calc R U . . .
H39C H 0.765676 0.813623 0.159910 0.114 Uiso 1 1 calc R U . . .
F3A F 0.2330(15) 0.677(2) 0.2657(7) 0.102(5) Uani 0.65(4) 1 d . U P A 2
F4A F 0.187(2) 0.8214(13) 0.3143(9) 0.114(5) Uani 0.65(4) 1 d . U P A 2
F5A F 0.1025(15) 0.678(2) 0.3486(6) 0.098(4) Uani 0.65(4) 1 d . U P A 2
F6A F 0.152(2) 0.5338(10) 0.3019(6) 0.103(5) Uani 0.65(4) 1 d . U P A 2


_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 N3 2.165(3) . ?
Ir1 N1 2.041(3) . ?
Ir1 N4 2.142(3) . ?
Ir1 C1 2.016(4) . ?
Ir1 N2 2.051(3) . ?
Ir1 C2 2.007(4) . ?
Cl1 C34 1.721(5) . ?
P1 F2 1.586(4) . ?
P1 F1 1.582(4) . ?
P1 F3B 1.62(3) . ?
P1 F5B 1.52(3) . ?
P1 F4B 1.55(3) . ?
P1 F6B 1.52(3) . ?
P1 F3A 1.535(14) . ?
P1 F4A 1.572(14) . ?
P1 F5A 1.605(13) . ?
P1 F6A 1.590(11) . ?
N3 C31 1.367(5) . ?
N3 C35 1.342(6) . ?
N1 C8 1.363(6) . ?
N1 C12 1.343(6) . ?
N5 C30 1.360(5) . ?
N5 C24 1.376(5) . ?
N5 C36 1.473(5) . ?
N4 C30 1.345(5) . ?
N4 C25 1.363(5) . ?
C1 C7 1.414(6) . ?
C1 C3 1.401(6) . ?
N2 C18 1.366(5) . ?
N2 C22 1.345(5) . ?
C30 C31 1.462(6) . ?
C2 C17 1.413(6) . ?
C2 C13 1.406(6) . ?
C24 C25 1.415(6) . ?
C24 C23 1.377(6) . ?
C25 C26 1.381(6) . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(6) . ?
C17 C18 1.453(6) . ?
C17 C16 1.400(6) . ?
C8 C7 1.463(7) . ?
C8 C9 1.406(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(7) . ?
C23 H23 0.9500 . ?
C23 C28 1.415(6) . ?
C7 C6 1.399(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(6) . ?
C28 C27 1.368(7) . ?
C28 C29 1.500(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(7) . ?
C26 H26 0.9500 . ?
C18 C19 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(6) . ?
C4 C5 1.380(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(6) . ?
C14 C15 1.381(8) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(8) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.371(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(8) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.373(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 N6 1.147(10) . ?
C40 C41 1.437(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(8) . ?
C10 H10 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N1 Ir1 N3 90.86(13) . . ?
N1 Ir1 N4 95.61(14) . . ?
N1 Ir1 N2 172.02(13) . . ?
N4 Ir1 N3 75.35(13) . . ?
C1 Ir1 N3 98.87(14) . . ?
C1 Ir1 N1 80.64(17) . . ?
C1 Ir1 N4 173.15(14) . . ?
C1 Ir1 N2 94.56(15) . . ?
N2 Ir1 N3 96.20(13) . . ?
N2 Ir1 N4 89.79(13) . . ?
C2 Ir1 N3 173.01(14) . . ?
C2 Ir1 N1 92.95(15) . . ?
C2 Ir1 N4 98.42(14) . . ?
C2 Ir1 C1 87.54(15) . . ?
C2 Ir1 N2 80.42(15) . . ?
F2 P1 F3B 86.6(13) . . ?
F2 P1 F5A 91.1(8) . . ?
F2 P1 F6A 95.0(8) . . ?
F1 P1 F2 179.8(3) . . ?
F1 P1 F3B 93.6(14) . . ?
F1 P1 F5A 88.8(8) . . ?
F1 P1 F6A 85.2(8) . . ?
F5B P1 F2 89.7(15) . . ?
F5B P1 F1 90.1(15) . . ?
F5B P1 F3B 176(2) . . ?
F5B P1 F4B 92.3(13) . . ?
F5B P1 F6B 91.4(14) . . ?
F4B P1 F2 92.6(15) . . ?
F4B P1 F1 87.3(15) . . ?
F4B P1 F3B 86.8(14) . . ?
F6B P1 F2 79.3(15) . . ?
F6B P1 F1 100.9(15) . . ?
F6B P1 F3B 89.0(13) . . ?
F6B P1 F4B 171(2) . . ?
F3A P1 F2 90.2(7) . . ?
F3A P1 F1 89.9(7) . . ?
F3A P1 F4A 91.3(8) . . ?
F3A P1 F5A 178.5(10) . . ?
F3A P1 F6A 91.5(8) . . ?
F4A P1 F2 88.6(9) . . ?
F4A P1 F1 91.2(9) . . ?
F4A P1 F5A 89.4(7) . . ?
F4A P1 F6A 175.4(11) . . ?
F6A P1 F5A 87.7(7) . . ?
C31 N3 Ir1 117.4(3) . . ?
C35 N3 Ir1 123.9(3) . . ?
C35 N3 C31 118.7(3) . . ?
C8 N1 Ir1 115.6(3) . . ?
C12 N1 Ir1 124.3(3) . . ?
C12 N1 C8 119.7(4) . . ?
C30 N5 C24 106.8(3) . . ?
C30 N5 C36 129.3(4) . . ?
C24 N5 C36 123.7(4) . . ?
C30 N4 Ir1 116.0(3) . . ?
C30 N4 C25 106.8(3) . . ?
C25 N4 Ir1 137.2(3) . . ?
C7 C1 Ir1 114.1(3) . . ?
C3 C1 Ir1 128.9(3) . . ?
C3 C1 C7 117.0(4) . . ?
C18 N2 Ir1 115.3(3) . . ?
C22 N2 Ir1 124.9(3) . . ?
C22 N2 C18 119.8(4) . . ?
N5 C30 C31 130.2(4) . . ?
N4 C30 N5 111.5(4) . . ?
N4 C30 C31 118.3(4) . . ?
C17 C2 Ir1 114.5(3) . . ?
C13 C2 Ir1 128.0(3) . . ?
C13 C2 C17 117.5(4) . . ?
N5 C24 C25 106.5(4) . . ?
N5 C24 C23 131.1(4) . . ?
C23 C24 C25 122.3(4) . . ?
N4 C25 C24 108.3(4) . . ?
N4 C25 C26 131.6(4) . . ?
C26 C25 C24 120.0(4) . . ?
N3 C31 C30 112.9(3) . . ?
N3 C31 C32 120.7(4) . . ?
C32 C31 C30 126.4(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C2 C17 C18 115.1(4) . . ?
C16 C17 C2 121.4(4) . . ?
C16 C17 C18 123.6(4) . . ?
N1 C8 C7 114.2(4) . . ?
N1 C8 C9 119.7(5) . . ?
C9 C8 C7 126.0(5) . . ?
N1 C12 H12 119.0 . . ?
N1 C12 C11 121.9(5) . . ?
C11 C12 H12 119.0 . . ?
C24 C23 H23 121.2 . . ?
C24 C23 C28 117.6(4) . . ?
C28 C23 H23 121.2 . . ?
C1 C7 C8 115.1(4) . . ?
C6 C7 C1 120.7(5) . . ?
C6 C7 C8 124.2(4) . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
N5 C36 C37 112.6(4) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
N3 C35 H35 118.8 . . ?
N3 C35 C34 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C23 C28 C29 119.5(4) . . ?
C27 C28 C23 119.2(4) . . ?
C27 C28 C29 121.3(5) . . ?
C28 C27 H27 118.0 . . ?
C28 C27 C26 124.0(4) . . ?
C26 C27 H27 118.0 . . ?
C25 C26 C27 116.9(4) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 H26 121.6 . . ?
N2 C18 C17 114.5(4) . . ?
N2 C18 C19 119.5(4) . . ?
C19 C18 C17 125.9(4) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 111.8(4) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C35 C34 Cl1 118.7(4) . . ?
C33 C34 Cl1 121.5(4) . . ?
C33 C34 C35 119.8(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.3(5) . . ?
C1 C3 H3 119.3 . . ?
C4 C3 C1 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C2 C13 H13 119.9 . . ?
C14 C13 C2 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
N2 C22 H22 119.0 . . ?
N2 C22 C21 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.6 . . ?
C22 C21 H21 120.7 . . ?
C22 C21 C20 118.7(5) . . ?
C20 C21 H21 120.7 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C40 C41 178.5(9) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C37 C38 C39 112.9(5) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N3 C31 C30 0.1(4) . . . . ?
Ir1 N3 C31 C32 179.4(3) . . . . ?
Ir1 N3 C35 C34 -178.6(3) . . . . ?
Ir1 N1 C8 C7 6.4(4) . . . . ?
Ir1 N1 C8 C9 -171.3(3) . . . . ?
Ir1 N1 C12 C11 171.0(4) . . . . ?
Ir1 N4 C30 N5 177.5(3) . . . . ?
Ir1 N4 C30 C31 -3.0(5) . . . . ?
Ir1 N4 C25 C24 -177.8(3) . . . . ?
Ir1 N4 C25 C26 0.0(7) . . . . ?
Ir1 C1 C7 C8 2.1(5) . . . . ?
Ir1 C1 C7 C6 -179.7(3) . . . . ?
Ir1 C1 C3 C4 -179.0(4) . . . . ?
Ir1 N2 C18 C17 -0.4(4) . . . . ?
Ir1 N2 C18 C19 -178.5(3) . . . . ?
Ir1 N2 C22 C21 178.2(3) . . . . ?
Ir1 C2 C17 C18 4.7(5) . . . . ?
Ir1 C2 C17 C16 -175.4(3) . . . . ?
Ir1 C2 C13 C14 176.9(3) . . . . ?
N3 C31 C32 C33 -0.4(7) . . . . ?
N3 C35 C34 Cl1 179.4(3) . . . . ?
N3 C35 C34 C33 -1.1(7) . . . . ?
N1 C8 C7 C1 -5.5(5) . . . . ?
N1 C8 C7 C6 176.3(4) . . . . ?
N1 C8 C9 C10 -0.1(7) . . . . ?
N1 C12 C11 C10 -0.5(8) . . . . ?
N5 C30 C31 N3 -178.7(4) . . . . ?
N5 C30 C31 C32 2.1(7) . . . . ?
N5 C24 C25 N4 -0.1(5) . . . . ?
N5 C24 C25 C26 -178.2(4) . . . . ?
N5 C24 C23 C28 177.9(4) . . . . ?
N5 C36 C37 C38 174.4(4) . . . . ?
N4 C30 C31 N3 1.9(5) . . . . ?
N4 C30 C31 C32 -177.3(4) . . . . ?
N4 C25 C26 C27 -178.2(4) . . . . ?
C1 C7 C6 C5 -0.8(7) . . . . ?
N2 C18 C19 C20 0.6(7) . . . . ?
N2 C22 C21 C20 -0.5(7) . . . . ?
C30 N5 C24 C25 -0.9(5) . . . . ?
C30 N5 C24 C23 -179.5(5) . . . . ?
C30 N5 C36 C37 -76.6(6) . . . . ?
C30 N4 C25 C24 1.0(4) . . . . ?
C30 N4 C25 C26 178.8(5) . . . . ?
C30 C31 C32 C33 178.8(4) . . . . ?
C2 C17 C18 N2 -2.8(5) . . . . ?
C2 C17 C18 C19 175.2(4) . . . . ?
C2 C17 C16 C15 -2.7(7) . . . . ?
C24 N5 C30 N4 1.6(5) . . . . ?
C24 N5 C30 C31 -177.9(4) . . . . ?
C24 N5 C36 C37 97.9(5) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C24 C23 C28 C27 0.5(7) . . . . ?
C24 C23 C28 C29 -180.0(4) . . . . ?
C25 N4 C30 N5 -1.6(5) . . . . ?
C25 N4 C30 C31 177.9(4) . . . . ?
C25 C24 C23 C28 -0.5(7) . . . . ?
C31 N3 C35 C34 0.3(6) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 Cl1 -179.4(4) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C17 C2 C13 C14 -1.0(6) . . . . ?
C17 C18 C19 C20 -177.3(4) . . . . ?
C17 C16 C15 C14 0.8(8) . . . . ?
C8 N1 C12 C11 -2.0(7) . . . . ?
C8 C7 C6 C5 177.2(4) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
C12 N1 C8 C7 180.0(4) . . . . ?
C12 N1 C8 C9 2.2(6) . . . . ?
C12 C11 C10 C9 2.7(9) . . . . ?
C23 C24 C25 N4 178.7(4) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C23 C28 C27 C26 -0.7(8) . . . . ?
C7 C1 C3 C4 0.5(6) . . . . ?
C7 C8 C9 C10 -177.5(5) . . . . ?
C7 C6 C5 C4 -0.3(8) . . . . ?
C36 N5 C30 N4 176.8(4) . . . . ?
C36 N5 C30 C31 -2.7(7) . . . . ?
C36 N5 C24 C25 -176.4(4) . . . . ?
C36 N5 C24 C23 5.0(7) . . . . ?
C36 C37 C38 C39 -167.5(5) . . . . ?
C35 N3 C31 C30 -178.8(4) . . . . ?
C35 N3 C31 C32 0.5(6) . . . . ?
C28 C27 C26 C25 0.8(7) . . . . ?
C18 N2 C22 C21 0.5(6) . . . . ?
C18 C17 C16 C15 177.1(4) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C3 C1 C7 C8 -177.5(4) . . . . ?
C3 C1 C7 C6 0.7(6) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C16 C17 C18 N2 177.3(4) . . . . ?
C16 C17 C18 C19 -4.7(7) . . . . ?
C13 C2 C17 C18 -177.1(4) . . . . ?
C13 C2 C17 C16 2.8(6) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C9 C8 C7 C1 172.0(4) . . . . ?
C9 C8 C7 C6 -6.2(7) . . . . ?
C22 N2 C18 C17 177.6(4) . . . . ?
C22 N2 C18 C19 -0.5(6) . . . . ?
C22 C21 C20 C19 0.5(8) . . . . ?
C5 C4 C3 C1 -1.7(7) . . . . ?
C15 C14 C13 C2 -0.8(7) . . . . ?
C29 C28 C27 C26 179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
