# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_pgsmc21bis_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2362559'
loop_
_audit_author_name
_audit_author_address
'Pilar Gomez-Sal'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
pilar.gomez@uah.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 Cl Ir N4 O2, C F3 O3 S'
_chemical_formula_sum            'C21 H25 Cl F3 Ir N4 O5 S'
_chemical_formula_weight         730.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.1306(17)
_cell_length_b                   11.9213(15)
_cell_length_c                   16.014(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.022(5)
_cell_angle_gamma                90
_cell_volume                     2506.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.648
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.5661.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85095
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5249
_reflns_number_total             5734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.063
_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)+(0.0142P)²+6.7399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?


# start Validation Reply Form
_vrf_PLAT910_pgsmc21bis_0m_a     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Data collection was performed from theta= 3.543 degrees to avoid 
conflicts with the beam stop.
;
# end Validation Reply Form

_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. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(O2)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.17296(2) 0.31901(2) 0.30048(2) 0.01719(4) Uani 1 1 d . . . . .
Cl1 Cl 0.09789(6) 0.39657(7) 0.17623(5) 0.03150(17) Uani 1 1 d . . . . .
S1 S 0.47355(6) 0.80781(7) 0.10562(5) 0.02955(17) Uani 1 1 d . . . . .
F1 F 0.3980(2) 0.9766(2) 0.1884(2) 0.0768(10) Uani 1 1 d . . . . .
F2 F 0.3525(3) 0.9708(3) 0.0593(3) 0.1045(13) Uani 1 1 d . . . . .
F3 F 0.28668(19) 0.8568(3) 0.1464(2) 0.0724(9) Uani 1 1 d . . . . .
O1 O 0.2934(2) 0.84006(19) 0.37326(17) 0.0375(6) Uani 1 1 d . . . . .
O2 O 0.1965(3) 0.7516(2) 0.4675(2) 0.0617(8) Uani 1 1 d . . . . .
O3 O 0.5611(2) 0.8763(3) 0.0933(2) 0.0524(8) Uani 1 1 d . . . . .
O4 O 0.4772(2) 0.7445(2) 0.18176(17) 0.0429(6) Uani 1 1 d . . . . .
O5 O 0.4367(2) 0.7485(3) 0.0344(2) 0.0637(10) Uani 1 1 d . . . . .
N1 N 0.30603(18) 0.5132(2) 0.27807(16) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.22720(19) 0.4784(2) 0.32471(15) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.19908(19) 0.5585(2) 0.37382(16) 0.0229(5) Uani 1 1 d . . . . .
N4 N 0.30761(19) 0.3316(2) 0.23002(16) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.3461(2) 0.2503(3) 0.1819(2) 0.0252(6) Uani 1 1 d . . . . .
H1 H 0.318396 0.176900 0.185344 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4240(2) 0.2695(3) 0.1279(2) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.450034 0.209826 0.095254 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4646(3) 0.3763(3) 0.1212(2) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.517555 0.391079 0.083045 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4270(2) 0.4608(3) 0.1708(2) 0.0278(6) Uani 1 1 d . . . . .
H4 H 0.453375 0.534954 0.168190 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3498(2) 0.4336(2) 0.22429(18) 0.0213(6) Uani 1 1 d . . . . .
C6 C 0.3287(2) 0.6203(2) 0.2972(2) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.379895 0.666398 0.273904 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2608(2) 0.6476(2) 0.3580(2) 0.0240(6) Uani 1 1 d . . . . .
C8 C 0.2520(3) 0.7581(3) 0.3990(2) 0.0339(8) Uani 1 1 d . . . . .
C9 C 0.1926(4) 0.8555(4) 0.5204(3) 0.0617(8) Uani 1 1 d . . . . .
H9A H 0.181984 0.836202 0.579790 0.074 Uiso 1 1 calc R U . . .
H9B H 0.256222 0.899374 0.515979 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1087(5) 0.9158(5) 0.4873(3) 0.0695(14) Uani 1 1 d . . . . .
H10A H 0.121697 0.935746 0.429066 0.104 Uiso 1 1 calc R U . . .
H10B H 0.098826 0.984311 0.519991 0.104 Uiso 1 1 calc R U . . .
H10C H 0.047276 0.869290 0.489759 0.104 Uiso 1 1 calc R U . . .
C11 C 0.1305(2) 0.1455(2) 0.3136(2) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.0414(2) 0.2128(3) 0.3224(2) 0.0243(6) Uani 1 1 d . . . . .
C13 C 0.0575(2) 0.2888(3) 0.39062(19) 0.0228(6) Uani 1 1 d . . . . .
C14 C 0.1566(2) 0.2639(3) 0.42681(19) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.2016(2) 0.1760(2) 0.3802(2) 0.0260(6) Uani 1 1 d . . . . .
C16 C 0.1420(3) 0.0513(3) 0.2523(2) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.121700 0.077257 0.196385 0.058 Uiso 1 1 calc R U . . .
H16B H 0.098658 -0.011600 0.268536 0.058 Uiso 1 1 calc R U . . .
H16C H 0.213296 0.026898 0.251970 0.058 Uiso 1 1 calc R U . . .
C17 C -0.0516(3) 0.2049(3) 0.2677(2) 0.0356(8) Uani 1 1 d . . . . .
H17A H -0.092931 0.272691 0.274383 0.053 Uiso 1 1 calc R U . . .
H17B H -0.091445 0.139032 0.283625 0.053 Uiso 1 1 calc R U . . .
H17C H -0.031498 0.197895 0.209327 0.053 Uiso 1 1 calc R U . . .
C18 C -0.0157(3) 0.3744(3) 0.4225(2) 0.0356(8) Uani 1 1 d . . . . .
H18A H 0.018552 0.447174 0.427363 0.053 Uiso 1 1 calc R U . . .
H18B H -0.039773 0.351219 0.477480 0.053 Uiso 1 1 calc R U . . .
H18C H -0.073878 0.380748 0.383591 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2007(3) 0.3207(3) 0.5025(2) 0.0387(8) Uani 1 1 d . . . . .
H19A H 0.275206 0.321144 0.499360 0.058 Uiso 1 1 calc R U . . .
H19B H 0.180280 0.280085 0.552711 0.058 Uiso 1 1 calc R U . . .
H19C H 0.175651 0.398012 0.505045 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3025(3) 0.1220(3) 0.3973(3) 0.0405(9) Uani 1 1 d . . . . .
H20A H 0.339094 0.113679 0.344823 0.061 Uiso 1 1 calc R U . . .
H20B H 0.292111 0.047945 0.422293 0.061 Uiso 1 1 calc R U . . .
H20C H 0.342538 0.168931 0.435906 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3729(3) 0.9081(4) 0.1253(3) 0.0495(10) 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 Cl1 2.3907(8) . ?
Ir1 N2 2.063(2) . ?
Ir1 N4 2.120(2) . ?
Ir1 C11 2.154(3) . ?
Ir1 C12 2.175(3) . ?
Ir1 C13 2.142(3) . ?
Ir1 C14 2.141(3) . ?
Ir1 C15 2.159(3) . ?
S1 O3 1.427(3) . ?
S1 O4 1.434(3) . ?
S1 O5 1.420(3) . ?
S1 C21 1.814(4) . ?
F1 C21 1.336(5) . ?
F2 C21 1.319(6) . ?
F3 C21 1.335(5) . ?
O1 C8 1.196(4) . ?
O2 C8 1.329(4) . ?
O2 C9 1.501(5) . ?
N1 N2 1.352(3) . ?
N1 C5 1.410(4) . ?
N1 C6 1.345(4) . ?
N2 N3 1.295(3) . ?
N3 C7 1.363(4) . ?
N4 C1 1.343(4) . ?
N4 C5 1.341(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(4) . ?
C7 C8 1.477(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.411(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.428(4) . ?
C11 C15 1.451(4) . ?
C11 C16 1.501(4) . ?
C12 C13 1.432(4) . ?
C12 C17 1.493(5) . ?
C13 C14 1.445(4) . ?
C13 C18 1.498(5) . ?
C14 C15 1.422(5) . ?
C14 C19 1.496(4) . ?
C15 C20 1.494(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 Cl1 86.34(7) . . ?
N2 Ir1 N4 75.33(9) . . ?
N2 Ir1 C11 162.75(11) . . ?
N2 Ir1 C12 141.09(11) . . ?
N2 Ir1 C13 105.92(10) . . ?
N2 Ir1 C14 98.33(11) . . ?
N2 Ir1 C15 124.06(11) . . ?
N4 Ir1 Cl1 82.25(7) . . ?
N4 Ir1 C11 109.85(11) . . ?
N4 Ir1 C12 143.06(11) . . ?
N4 Ir1 C13 167.83(11) . . ?
N4 Ir1 C14 128.56(11) . . ?
N4 Ir1 C15 103.43(11) . . ?
C11 Ir1 Cl1 110.45(9) . . ?
C11 Ir1 C12 38.52(12) . . ?
C11 Ir1 C15 39.31(12) . . ?
C12 Ir1 Cl1 92.44(9) . . ?
C13 Ir1 Cl1 109.85(9) . . ?
C13 Ir1 C11 65.49(12) . . ?
C13 Ir1 C12 38.73(11) . . ?
C13 Ir1 C15 65.59(12) . . ?
C14 Ir1 Cl1 149.10(9) . . ?
C14 Ir1 C11 65.32(12) . . ?
C14 Ir1 C12 64.90(12) . . ?
C14 Ir1 C13 39.44(12) . . ?
C14 Ir1 C15 38.61(12) . . ?
C15 Ir1 Cl1 149.60(9) . . ?
C15 Ir1 C12 64.88(12) . . ?
O3 S1 O4 113.82(18) . . ?
O3 S1 C21 103.8(2) . . ?
O4 S1 C21 102.3(2) . . ?
O5 S1 O3 116.0(2) . . ?
O5 S1 O4 115.2(2) . . ?
O5 S1 C21 103.2(2) . . ?
C8 O2 C9 116.3(3) . . ?
N2 N1 C5 117.1(2) . . ?
C6 N1 N2 109.5(2) . . ?
C6 N1 C5 133.4(3) . . ?
N1 N2 Ir1 116.35(18) . . ?
N3 N2 Ir1 133.78(19) . . ?
N3 N2 N1 109.8(2) . . ?
N2 N3 C7 106.6(2) . . ?
C1 N4 Ir1 125.5(2) . . ?
C5 N4 Ir1 116.74(19) . . ?
C5 N4 C1 117.1(3) . . ?
N4 C1 H1 118.8 . . ?
N4 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
N4 C5 N1 113.3(2) . . ?
N4 C5 C4 124.5(3) . . ?
C4 C5 N1 122.3(3) . . ?
N1 C6 H6 128.0 . . ?
N1 C6 C7 104.1(3) . . ?
C7 C6 H6 128.0 . . ?
N3 C7 C6 110.1(3) . . ?
N3 C7 C8 124.1(3) . . ?
C6 C7 C8 125.8(3) . . ?
O1 C8 O2 126.2(3) . . ?
O1 C8 C7 122.3(3) . . ?
O2 C8 C7 111.4(3) . . ?
O2 C9 H9A 110.9 . . ?
O2 C9 H9B 110.9 . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 O2 104.0(5) . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ir1 71.55(17) . . ?
C12 C11 C15 107.7(3) . . ?
C12 C11 C16 125.2(3) . . ?
C15 C11 Ir1 70.55(16) . . ?
C15 C11 C16 126.7(3) . . ?
C16 C11 Ir1 128.7(2) . . ?
C11 C12 Ir1 69.94(17) . . ?
C11 C12 C13 108.7(3) . . ?
C11 C12 C17 124.8(3) . . ?
C13 C12 Ir1 69.40(16) . . ?
C13 C12 C17 126.5(3) . . ?
C17 C12 Ir1 125.9(2) . . ?
C12 C13 Ir1 71.86(17) . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 C18 127.2(3) . . ?
C14 C13 Ir1 70.25(17) . . ?
C14 C13 C18 125.6(3) . . ?
C18 C13 Ir1 125.6(2) . . ?
C13 C14 Ir1 70.31(17) . . ?
C13 C14 C19 124.4(3) . . ?
C15 C14 Ir1 71.37(18) . . ?
C15 C14 C13 108.7(3) . . ?
C15 C14 C19 126.9(3) . . ?
C19 C14 Ir1 125.6(2) . . ?
C11 C15 Ir1 70.14(17) . . ?
C11 C15 C20 125.7(3) . . ?
C14 C15 Ir1 70.02(17) . . ?
C14 C15 C11 107.6(3) . . ?
C14 C15 C20 126.7(3) . . ?
C20 C15 Ir1 126.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F1 C21 S1 111.4(3) . . ?
F2 C21 S1 111.9(3) . . ?
F2 C21 F1 107.7(4) . . ?
F2 C21 F3 107.5(4) . . ?
F3 C21 S1 111.5(3) . . ?
F3 C21 F1 106.7(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 N2 N3 C7 -175.8(2) . . . . ?
Ir1 N4 C1 C2 169.4(2) . . . . ?
Ir1 N4 C5 N1 9.8(3) . . . . ?
Ir1 N4 C5 C4 -169.1(3) . . . . ?
Ir1 C11 C12 C13 -58.7(2) . . . . ?
Ir1 C11 C12 C17 120.4(3) . . . . ?
Ir1 C11 C15 C14 60.3(2) . . . . ?
Ir1 C11 C15 C20 -121.1(3) . . . . ?
Ir1 C12 C13 C14 -61.7(2) . . . . ?
Ir1 C12 C13 C18 121.3(3) . . . . ?
Ir1 C13 C14 C15 -61.4(2) . . . . ?
Ir1 C13 C14 C19 120.3(3) . . . . ?
Ir1 C14 C15 C11 -60.4(2) . . . . ?
Ir1 C14 C15 C20 121.1(3) . . . . ?
O3 S1 C21 F1 -54.9(4) . . . . ?
O3 S1 C21 F2 65.7(4) . . . . ?
O3 S1 C21 F3 -173.9(3) . . . . ?
O4 S1 C21 F1 63.7(4) . . . . ?
O4 S1 C21 F2 -175.7(3) . . . . ?
O4 S1 C21 F3 -55.3(4) . . . . ?
O5 S1 C21 F1 -176.3(4) . . . . ?
O5 S1 C21 F2 -55.7(4) . . . . ?
O5 S1 C21 F3 64.7(4) . . . . ?
N1 N2 N3 C7 0.5(3) . . . . ?
N1 C6 C7 N3 -0.5(4) . . . . ?
N1 C6 C7 C8 -178.3(3) . . . . ?
N2 N1 C5 N4 -2.3(4) . . . . ?
N2 N1 C5 C4 176.7(3) . . . . ?
N2 N1 C6 C7 0.7(3) . . . . ?
N2 N3 C7 C6 0.0(4) . . . . ?
N2 N3 C7 C8 177.9(3) . . . . ?
N3 C7 C8 O1 -165.5(4) . . . . ?
N3 C7 C8 O2 16.8(5) . . . . ?
N4 C1 C2 C3 -0.8(5) . . . . ?
C1 N4 C5 N1 -178.9(3) . . . . ?
C1 N4 C5 C4 2.2(5) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 N1 179.7(3) . . . . ?
C3 C4 C5 N4 -1.4(5) . . . . ?
C5 N1 N2 Ir1 -6.5(3) . . . . ?
C5 N1 N2 N3 176.5(3) . . . . ?
C5 N1 C6 C7 -176.0(3) . . . . ?
C5 N4 C1 C2 -1.0(5) . . . . ?
C6 N1 N2 Ir1 176.2(2) . . . . ?
C6 N1 N2 N3 -0.8(3) . . . . ?
C6 N1 C5 N4 174.2(3) . . . . ?
C6 N1 C5 C4 -6.8(5) . . . . ?
C6 C7 C8 O1 12.1(6) . . . . ?
C6 C7 C8 O2 -165.7(4) . . . . ?
C8 O2 C9 C10 89.2(5) . . . . ?
C9 O2 C8 O1 -4.8(7) . . . . ?
C9 O2 C8 C7 172.8(4) . . . . ?
C11 C12 C13 Ir1 59.1(2) . . . . ?
C11 C12 C13 C14 -2.7(3) . . . . ?
C11 C12 C13 C18 -179.6(3) . . . . ?
C12 C11 C15 Ir1 -62.3(2) . . . . ?
C12 C11 C15 C14 -2.0(3) . . . . ?
C12 C11 C15 C20 176.6(3) . . . . ?
C12 C13 C14 Ir1 62.8(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C12 C13 C14 C19 -176.9(3) . . . . ?
C13 C14 C15 Ir1 60.7(2) . . . . ?
C13 C14 C15 C11 0.3(3) . . . . ?
C13 C14 C15 C20 -178.2(3) . . . . ?
C15 C11 C12 Ir1 61.6(2) . . . . ?
C15 C11 C12 C13 2.9(3) . . . . ?
C15 C11 C12 C17 -178.0(3) . . . . ?
C16 C11 C12 Ir1 -124.8(3) . . . . ?
C16 C11 C12 C13 176.4(3) . . . . ?
C16 C11 C12 C17 -4.4(5) . . . . ?
C16 C11 C15 Ir1 124.3(3) . . . . ?
C16 C11 C15 C14 -175.4(3) . . . . ?
C16 C11 C15 C20 3.2(5) . . . . ?
C17 C12 C13 Ir1 -120.0(3) . . . . ?
C17 C12 C13 C14 178.2(3) . . . . ?
C17 C12 C13 C18 1.3(5) . . . . ?
C18 C13 C14 Ir1 -120.2(3) . . . . ?
C18 C13 C14 C15 178.5(3) . . . . ?
C18 C13 C14 C19 0.2(5) . . . . ?
C19 C14 C15 Ir1 -121.1(3) . . . . ?
C19 C14 C15 C11 178.6(3) . . . . ?
C19 C14 C15 C20 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
