# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2157373'
loop_
_audit_author_name
_audit_author_address
'Yumiko Nakajima'
;National Institute of Advanced Industrial Science and Technology
Japan
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Ir N3 O Si, C F3 O3 S'
_chemical_formula_sum            'C31 H45 F3 Ir N3 O4 S Si'
_chemical_formula_weight         833.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H44 F3 Ir N2 O4 S Si'
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'
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'
Si Si 0.0817 0.0704 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1347(2)
_cell_length_b                   15.7212(3)
_cell_length_c                   22.1257(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.143(2)
_cell_angle_gamma                90
_cell_volume                     3470.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14602
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      28.8720
_cell_measurement_theta_min      2.4000
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0685
-1 0 0 0.0886
0 0 1 0.0103
0 0 -1 0.0148
0 1 0 0.0317
0 -1 0 0.0253

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.025
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
1.0003 0.0021 -0.0027 -0.0022 -0.0336 0.0626
-1.0003 -0.0021 0.0027 0.0022 0.0336 -0.0626
-0.0001 -0.0010 1.0002 -0.0053 0.0253 0.0199
0.0001 0.0010 -1.0002 0.0053 -0.0253 -0.0199
-0.0010 1.0003 0.0025 0.0446 0.0056 0.0046
0.0010 -1.0003 -0.0025 -0.0446 -0.0056 -0.0046

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25841
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    8.00    --  -10.90  46.00 -60.00   50
  2  ω   -100.00  79.00   0.50    8.00    --  -10.90  46.00 150.00  358
  3  ω      8.00  73.00   0.50    8.00    --  -10.90  55.00 -30.00  130
  4  ω    -99.00 -74.00   0.50    8.00    --  -10.90  28.00 -90.00   50
  5  ω    -42.00 -17.00   0.50    8.00    --  -10.90  28.00 -90.00   50
  6  ω   -100.00 -55.00   0.50    8.00    --  -10.90  46.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023021000
_diffrn_orient_matrix_UB_12      0.0445500000
_diffrn_orient_matrix_UB_13      -0.0052279000
_diffrn_orient_matrix_UB_21      -0.0335482000
_diffrn_orient_matrix_UB_22      0.0055452000
_diffrn_orient_matrix_UB_23      0.0252754000
_diffrn_orient_matrix_UB_31      0.0626280000
_diffrn_orient_matrix_UB_32      0.0046127000
_diffrn_orient_matrix_UB_33      0.0198550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5073
_reflns_number_total             6156
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.446
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.055
_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)+(0.0447P)²+1.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0786
_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.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C18(H18A,H18B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C4(H4), C13(H13), C10(H10), C5(H5), C12(H12), C6(H6)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C14(H14A,
 H14B,H14C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_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 0.60139(2) 0.32498(2) 0.47689(2) 0.01563(7) Uani 1 1 d . . . . .
S1 S 1.04442(12) 0.43677(8) 0.31514(6) 0.0220(3) Uani 1 1 d . . . . .
Si1 Si 0.27604(12) 0.10443(8) 0.55791(6) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.4385(3) 0.10820(18) 0.54725(14) 0.0161(7) Uani 1 1 d . . . . .
N1 N 0.4927(4) 0.2145(2) 0.48197(17) 0.0146(8) Uani 1 1 d . . . . .
N3 N 0.6585(4) 0.2876(2) 0.56697(17) 0.0159(8) Uani 1 1 d . . . . .
F1 F 0.9019(4) 0.5674(2) 0.26852(18) 0.0630(11) Uani 1 1 d . . . . .
F2 F 0.8960(4) 0.5430(3) 0.36372(16) 0.0685(13) Uani 1 1 d . . . . .
F3 F 0.7863(3) 0.4646(3) 0.29373(19) 0.0697(12) Uani 1 1 d . . . . .
O3 O 1.0198(4) 0.3752(2) 0.3593(2) 0.0513(12) Uani 1 1 d . . . . .
C24 C 0.6067(5) 0.4264(3) 0.4118(2) 0.0172(10) Uani 1 1 d . . . . .
C23 C 0.7265(5) 0.4289(3) 0.4567(2) 0.0201(11) Uani 1 1 d . . . . .
O4 O 1.1537(4) 0.4924(3) 0.33653(19) 0.0475(11) Uani 1 1 d . . . . .
N2 N 0.1218(4) 0.0961(3) 0.28034(18) 0.0221(9) Uani 1 1 d . . . . .
C2 C 0.6033(4) 0.2142(3) 0.5840(2) 0.0137(10) Uani 1 1 d . . . . .
O2 O 1.0394(4) 0.4062(3) 0.25400(18) 0.0418(10) Uani 1 1 d . . . . .
C1 C 0.5079(4) 0.1765(3) 0.5347(2) 0.0130(9) Uani 1 1 d . . . . .
C26 C 0.7245(5) 0.3028(3) 0.4028(2) 0.0216(11) Uani 1 1 d . . . . .
C22 C 0.8000(5) 0.3524(3) 0.4505(2) 0.0235(11) Uani 1 1 d . . . . .
C20 C 0.2149(5) 0.2139(3) 0.5676(2) 0.0262(12) Uani 1 1 d . . . . .
H20A H 0.223137 0.246204 0.531154 0.031 Uiso 1 1 calc R U . . .
H20B H 0.120257 0.210633 0.569718 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1728(5) 0.0515(3) 0.4907(2) 0.0219(11) Uani 1 1 d . . . . .
H18A H 0.080435 0.050152 0.496851 0.026 Uiso 1 1 calc R U . . .
H18B H 0.176013 0.085566 0.454433 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6313(4) 0.1833(3) 0.6432(2) 0.0176(10) Uani 1 1 d . . . . .
H7 H 0.591283 0.133344 0.653453 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2899(4) 0.2335(3) 0.4057(2) 0.0166(10) Uani 1 1 d . . . . .
H9 H 0.279154 0.286933 0.422246 0.020 Uiso 1 1 calc R U . . .
C29 C 0.5048(5) 0.4975(3) 0.3988(2) 0.0251(12) Uani 1 1 d . . . . .
H29A H 0.495518 0.524939 0.436570 0.038 Uiso 1 1 calc R U . . .
H29B H 0.419857 0.474474 0.379766 0.038 Uiso 1 1 calc R U . . .
H29C H 0.534420 0.538239 0.371714 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7419(5) 0.3308(3) 0.6107(2) 0.0211(11) Uani 1 1 d . . . . .
H4 H 0.779479 0.381458 0.600277 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3979(4) 0.1840(3) 0.4306(2) 0.0151(10) Uani 1 1 d . . . . .
C11 C 0.2138(4) 0.1255(3) 0.3294(2) 0.0173(10) Uani 1 1 d . . . . .
C28 C 0.7771(5) 0.5041(3) 0.4961(2) 0.0283(12) Uani 1 1 d . . . . .
H28A H 0.842041 0.485330 0.530431 0.042 Uiso 1 1 calc R U . . .
H28B H 0.703528 0.530842 0.510664 0.042 Uiso 1 1 calc R U . . .
H28C H 0.818010 0.544099 0.472287 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4167(5) 0.1060(3) 0.4038(2) 0.0179(10) Uani 1 1 d . . . . .
H13 H 0.490038 0.072425 0.419900 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1969(5) 0.2051(3) 0.3563(2) 0.0177(10) Uani 1 1 d . . . . .
H10 H 0.123081 0.238674 0.340893 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7731(5) 0.3019(3) 0.6706(2) 0.0225(11) Uani 1 1 d . . . . .
H5 H 0.830701 0.333152 0.699692 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2820(4) 0.0408(3) 0.6284(2) 0.0225(11) Uani 1 1 d . . . . .
H16A H 0.322203 -0.014035 0.622911 0.027 Uiso 1 1 calc R U . . .
H16B H 0.338449 0.069469 0.662264 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1224(5) 0.0058(3) 0.2658(2) 0.0251(12) Uani 1 1 d . . . . .
H15A H 0.125821 -0.026799 0.302783 0.038 Uiso 1 1 calc R U . . .
H15B H 0.199384 -0.007122 0.247689 0.038 Uiso 1 1 calc R U . . .
H15C H 0.042349 -0.008334 0.237471 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6012(5) 0.3479(3) 0.3797(2) 0.0170(10) Uani 1 1 d . . . . .
C19 C 0.2163(5) -0.0395(3) 0.4786(2) 0.0293(12) Uani 1 1 d . . . . .
H19A H 0.208991 -0.074745 0.513302 0.044 Uiso 1 1 calc R U . . .
H19B H 0.307632 -0.039123 0.472255 0.044 Uiso 1 1 calc R U . . .
H19C H 0.159619 -0.061638 0.442702 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5012(5) 0.3211(3) 0.3253(2) 0.0239(11) Uani 1 1 d . . . . .
H30A H 0.417940 0.350057 0.325610 0.036 Uiso 1 1 calc R U . . .
H30B H 0.487267 0.260773 0.326905 0.036 Uiso 1 1 calc R U . . .
H30C H 0.534013 0.335104 0.288409 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3276(5) 0.0781(3) 0.3534(2) 0.0196(11) Uani 1 1 d . . . . .
H12 H 0.343386 0.026835 0.335010 0.024 Uiso 1 1 calc R U . . .
C32 C 0.9009(6) 0.5065(4) 0.3100(3) 0.0364(14) Uani 1 1 d . . . . .
C31 C 0.7654(6) 0.2205(3) 0.3768(3) 0.0342(13) Uani 1 1 d . . . . .
H31A H 0.687778 0.185317 0.364909 0.051 Uiso 1 1 calc R U . . .
H31B H 0.828592 0.191569 0.407400 0.051 Uiso 1 1 calc R U . . .
H31C H 0.805987 0.232051 0.341632 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9332(5) 0.3289(4) 0.4864(3) 0.0367(14) Uani 1 1 d . . . . .
H27A H 0.942621 0.268104 0.486978 0.055 Uiso 1 1 calc R U . . .
H27B H 0.940193 0.349463 0.527734 0.055 Uiso 1 1 calc R U . . .
H27C H 1.002682 0.353845 0.467840 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7192(5) 0.2271(3) 0.6871(2) 0.0223(11) Uani 1 1 d . . . . .
H6 H 0.741327 0.206347 0.727010 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0017(5) 0.1430(3) 0.2607(2) 0.0260(12) Uani 1 1 d . . . . .
H14A H 0.019008 0.201155 0.252911 0.039 Uiso 1 1 calc R U . . .
H14B H -0.055456 0.140882 0.292278 0.039 Uiso 1 1 calc R U . . .
H14C H -0.050330 0.118038 0.223761 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1423(5) 0.0267(4) 0.6449(3) 0.0362(14) Uani 1 1 d . . . . .
H17A H 0.150946 -0.004290 0.682735 0.054 Uiso 1 1 calc R U . . .
H17B H 0.087846 -0.005111 0.612758 0.054 Uiso 1 1 calc R U . . .
H17C H 0.101046 0.080758 0.649348 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2853(6) 0.2638(4) 0.6239(3) 0.0471(17) Uani 1 1 d . . . . .
H21A H 0.289537 0.229409 0.660032 0.071 Uiso 1 1 calc R U . . .
H21B H 0.235964 0.314840 0.628290 0.071 Uiso 1 1 calc R U . . .
H21C H 0.374537 0.278280 0.618459 0.071 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 N1 2.070(4) . ?
Ir1 N3 2.061(4) . ?
Ir1 C24 2.155(4) . ?
Ir1 C23 2.163(4) . ?
Ir1 C26 2.256(5) . ?
Ir1 C22 2.235(5) . ?
Ir1 C25 2.180(5) . ?
S1 O3 1.427(4) . ?
S1 O4 1.425(4) . ?
S1 O2 1.428(4) . ?
S1 C32 1.808(5) . ?
Si1 O1 1.705(3) . ?
Si1 C20 1.854(5) . ?
Si1 C18 1.858(5) . ?
Si1 C16 1.846(5) . ?
O1 C1 1.340(5) . ?
N1 C1 1.295(6) . ?
N1 C8 1.435(6) . ?
N3 C2 1.364(6) . ?
N3 C4 1.350(6) . ?
F1 C32 1.327(6) . ?
F2 C32 1.330(6) . ?
F3 C32 1.329(7) . ?
C24 C23 1.428(6) . ?
C24 C29 1.516(6) . ?
C24 C25 1.420(6) . ?
C23 C22 1.434(7) . ?
C23 C28 1.503(7) . ?
N2 C11 1.380(6) . ?
N2 C15 1.456(6) . ?
N2 C14 1.452(6) . ?
C2 C1 1.452(6) . ?
C2 C7 1.379(6) . ?
C26 C22 1.422(7) . ?
C26 C25 1.450(7) . ?
C26 C31 1.504(7) . ?
C22 C27 1.488(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.537(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.534(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(6) . ?
C9 C10 1.385(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C8 C13 1.391(6) . ?
C11 C10 1.409(7) . ?
C11 C12 1.397(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(6) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.374(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.538(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 C30 1.491(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C6 H6 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 C24 137.14(16) . . ?
N1 Ir1 C23 169.12(16) . . ?
N1 Ir1 C26 106.12(16) . . ?
N1 Ir1 C22 133.52(17) . . ?
N1 Ir1 C25 106.51(16) . . ?
N3 Ir1 N1 76.69(15) . . ?
N3 Ir1 C24 145.21(16) . . ?
N3 Ir1 C23 109.88(16) . . ?
N3 Ir1 C26 124.19(16) . . ?
N3 Ir1 C22 101.29(16) . . ?
N3 Ir1 C25 162.28(16) . . ?
C24 Ir1 C23 38.61(17) . . ?
C24 Ir1 C26 63.03(17) . . ?
C24 Ir1 C22 63.42(18) . . ?
C24 Ir1 C25 38.23(17) . . ?
C23 Ir1 C26 63.07(18) . . ?
C23 Ir1 C22 38.01(19) . . ?
C23 Ir1 C25 64.55(17) . . ?
C22 Ir1 C26 36.91(18) . . ?
C25 Ir1 C26 38.10(18) . . ?
C25 Ir1 C22 63.54(17) . . ?
O3 S1 O2 116.0(3) . . ?
O3 S1 C32 102.6(3) . . ?
O4 S1 O3 114.1(3) . . ?
O4 S1 O2 114.6(2) . . ?
O4 S1 C32 102.6(3) . . ?
O2 S1 C32 104.5(3) . . ?
O1 Si1 C20 109.5(2) . . ?
O1 Si1 C18 109.03(19) . . ?
O1 Si1 C16 104.32(18) . . ?
C20 Si1 C18 110.9(2) . . ?
C16 Si1 C20 111.5(2) . . ?
C16 Si1 C18 111.3(2) . . ?
C1 O1 Si1 127.7(3) . . ?
C1 N1 Ir1 117.1(3) . . ?
C1 N1 C8 121.0(4) . . ?
C8 N1 Ir1 121.7(3) . . ?
C2 N3 Ir1 116.7(3) . . ?
C4 N3 Ir1 125.7(3) . . ?
C4 N3 C2 117.5(4) . . ?
C23 C24 Ir1 71.0(3) . . ?
C23 C24 C29 125.4(4) . . ?
C29 C24 Ir1 125.2(3) . . ?
C25 C24 Ir1 71.9(3) . . ?
C25 C24 C23 109.1(4) . . ?
C25 C24 C29 125.5(4) . . ?
C24 C23 Ir1 70.4(2) . . ?
C24 C23 C22 107.6(4) . . ?
C24 C23 C28 125.9(4) . . ?
C22 C23 Ir1 73.7(3) . . ?
C22 C23 C28 125.8(4) . . ?
C28 C23 Ir1 128.8(3) . . ?
C11 N2 C15 118.1(4) . . ?
C11 N2 C14 119.5(4) . . ?
C14 N2 C15 117.8(4) . . ?
N3 C2 C1 112.9(4) . . ?
N3 C2 C7 122.4(4) . . ?
C7 C2 C1 124.7(4) . . ?
O1 C1 C2 118.4(4) . . ?
N1 C1 O1 125.0(4) . . ?
N1 C1 C2 116.5(4) . . ?
C22 C26 Ir1 70.8(3) . . ?
C22 C26 C25 108.1(4) . . ?
C22 C26 C31 127.4(5) . . ?
C25 C26 Ir1 68.1(3) . . ?
C25 C26 C31 124.4(4) . . ?
C31 C26 Ir1 129.5(3) . . ?
C23 C22 Ir1 68.3(3) . . ?
C23 C22 C27 126.5(5) . . ?
C26 C22 Ir1 72.3(3) . . ?
C26 C22 C23 108.1(4) . . ?
C26 C22 C27 125.4(5) . . ?
C27 C22 Ir1 125.8(4) . . ?
Si1 C20 H20A 108.1 . . ?
Si1 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 Si1 116.8(4) . . ?
C21 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
Si1 C18 H18A 108.6 . . ?
Si1 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 Si1 114.8(3) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C6 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C4 H4 119.0 . . ?
N3 C4 C5 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C9 C8 N1 120.2(4) . . ?
C9 C8 C13 119.1(4) . . ?
C13 C8 N1 120.7(4) . . ?
N2 C11 C10 121.0(4) . . ?
N2 C11 C12 121.2(4) . . ?
C12 C11 C10 117.8(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
Si1 C16 H16A 109.1 . . ?
Si1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 Si1 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C25 Ir1 69.9(3) . . ?
C24 C25 C26 107.0(4) . . ?
C24 C25 C30 127.7(4) . . ?
C26 C25 Ir1 73.8(3) . . ?
C26 C25 C30 124.6(4) . . ?
C30 C25 Ir1 129.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
F1 C32 S1 112.2(4) . . ?
F1 C32 F2 108.2(5) . . ?
F1 C32 F3 106.4(5) . . ?
F2 C32 S1 111.2(4) . . ?
F3 C32 S1 111.9(4) . . ?
F3 C32 F2 106.7(5) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.8 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 C1 O1 174.9(3) . . . . ?
Ir1 N1 C1 C2 -2.0(5) . . . . ?
Ir1 N1 C8 C9 -60.0(5) . . . . ?
Ir1 N1 C8 C13 117.1(4) . . . . ?
Ir1 N3 C2 C1 -2.1(5) . . . . ?
Ir1 N3 C2 C7 -178.7(3) . . . . ?
Ir1 N3 C4 C5 178.7(3) . . . . ?
Ir1 C24 C23 C22 64.9(3) . . . . ?
Ir1 C24 C23 C28 -124.3(5) . . . . ?
Ir1 C24 C25 C26 -65.0(3) . . . . ?
Ir1 C24 C25 C30 124.6(5) . . . . ?
Ir1 C23 C22 C26 61.7(3) . . . . ?
Ir1 C23 C22 C27 -119.3(5) . . . . ?
Ir1 C26 C22 C23 -59.1(3) . . . . ?
Ir1 C26 C22 C27 121.8(5) . . . . ?
Ir1 C26 C25 C24 62.4(3) . . . . ?
Ir1 C26 C25 C30 -126.7(5) . . . . ?
Si1 O1 C1 N1 -74.3(5) . . . . ?
Si1 O1 C1 C2 102.5(4) . . . . ?
O1 Si1 C20 C21 -63.2(5) . . . . ?
O1 Si1 C18 C19 59.0(4) . . . . ?
O1 Si1 C16 C17 -177.7(4) . . . . ?
N1 C8 C13 C12 -178.1(4) . . . . ?
N3 C2 C1 O1 -174.4(4) . . . . ?
N3 C2 C1 N1 2.7(6) . . . . ?
N3 C2 C7 C6 -0.6(7) . . . . ?
N3 C4 C5 C6 0.2(7) . . . . ?
O3 S1 C32 F1 -177.4(4) . . . . ?
O3 S1 C32 F2 61.3(5) . . . . ?
O3 S1 C32 F3 -57.9(5) . . . . ?
C24 C23 C22 Ir1 -62.7(3) . . . . ?
C24 C23 C22 C26 -1.0(5) . . . . ?
C24 C23 C22 C27 178.0(5) . . . . ?
C23 C24 C25 Ir1 61.6(3) . . . . ?
C23 C24 C25 C26 -3.4(5) . . . . ?
C23 C24 C25 C30 -173.9(4) . . . . ?
O4 S1 C32 F1 64.0(5) . . . . ?
O4 S1 C32 F2 -57.3(5) . . . . ?
O4 S1 C32 F3 -176.5(4) . . . . ?
N2 C11 C10 C9 179.7(4) . . . . ?
N2 C11 C12 C13 -177.5(4) . . . . ?
C2 N3 C4 C5 1.1(7) . . . . ?
C2 C7 C6 C5 1.9(7) . . . . ?
O2 S1 C32 F1 -55.9(5) . . . . ?
O2 S1 C32 F2 -177.2(4) . . . . ?
O2 S1 C32 F3 63.6(4) . . . . ?
C1 N1 C8 C9 115.9(5) . . . . ?
C1 N1 C8 C13 -67.0(6) . . . . ?
C1 C2 C7 C6 -176.8(4) . . . . ?
C22 C26 C25 Ir1 -59.7(3) . . . . ?
C22 C26 C25 C24 2.7(5) . . . . ?
C22 C26 C25 C30 173.6(4) . . . . ?
C20 Si1 O1 C1 -13.1(4) . . . . ?
C20 Si1 C18 C19 179.6(4) . . . . ?
C20 Si1 C16 C17 64.1(4) . . . . ?
C18 Si1 O1 C1 108.4(4) . . . . ?
C18 Si1 C20 C21 176.4(4) . . . . ?
C18 Si1 C16 C17 -60.3(4) . . . . ?
C7 C2 C1 O1 2.1(6) . . . . ?
C7 C2 C1 N1 179.2(4) . . . . ?
C9 C8 C13 C12 -0.9(7) . . . . ?
C29 C24 C23 Ir1 120.2(5) . . . . ?
C29 C24 C23 C22 -174.9(4) . . . . ?
C29 C24 C23 C28 -4.1(7) . . . . ?
C29 C24 C25 Ir1 -120.8(5) . . . . ?
C29 C24 C25 C26 174.3(4) . . . . ?
C29 C24 C25 C30 3.8(8) . . . . ?
C4 N3 C2 C1 175.7(4) . . . . ?
C4 N3 C2 C7 -0.9(6) . . . . ?
C4 C5 C6 C7 -1.7(7) . . . . ?
C8 N1 C1 O1 -1.2(7) . . . . ?
C8 N1 C1 C2 -178.0(4) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C8 C13 C12 C11 -2.4(7) . . . . ?
C28 C23 C22 Ir1 126.5(5) . . . . ?
C28 C23 C22 C26 -171.8(4) . . . . ?
C28 C23 C22 C27 7.2(8) . . . . ?
C10 C9 C8 N1 -179.7(4) . . . . ?
C10 C9 C8 C13 3.1(7) . . . . ?
C10 C11 C12 C13 3.4(7) . . . . ?
C16 Si1 O1 C1 -132.6(4) . . . . ?
C16 Si1 C20 C21 51.7(5) . . . . ?
C16 Si1 C18 C19 -55.6(4) . . . . ?
C15 N2 C11 C10 -162.7(4) . . . . ?
C15 N2 C11 C12 18.2(7) . . . . ?
C25 C24 C23 Ir1 -62.1(3) . . . . ?
C25 C24 C23 C22 2.8(5) . . . . ?
C25 C24 C23 C28 173.6(4) . . . . ?
C25 C26 C22 Ir1 58.0(3) . . . . ?
C25 C26 C22 C23 -1.1(5) . . . . ?
C25 C26 C22 C27 179.9(5) . . . . ?
C12 C11 C10 C9 -1.2(7) . . . . ?
C31 C26 C22 Ir1 -125.5(5) . . . . ?
C31 C26 C22 C23 175.4(5) . . . . ?
C31 C26 C22 C27 -3.7(8) . . . . ?
C31 C26 C25 Ir1 123.7(5) . . . . ?
C31 C26 C25 C24 -173.9(5) . . . . ?
C31 C26 C25 C30 -3.0(7) . . . . ?
C14 N2 C11 C10 -7.1(7) . . . . ?
C14 N2 C11 C12 173.9(4) . . . . ?

_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 1.912
_oxdiff_exptl_absorpt_empirical_full_min 0.629
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9437 25198 4969 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0563 25173 4969 nmt 0.9917 0.0809 -0.0018 -0.1740 0.9874 0.0621 0.0264
-0.1503 0.9975

_twin_special_details            
;
Component 2 rotated by 8.8710° 
around [-0.33 -0.04 -0.94] (reciprocal) or [-0.88 -0.03 -0.48] (direct)
;
####################################################################### 
# 
# 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_aist
_database_code_depnum_ccdc_archive 'CCDC 2157372'
loop_
_audit_author_name
_audit_author_address
'Dr. Hiroyasu Sato'
;National Institute of Advanced Science and Technology (AIST)
Japan
;
_audit_update_record             
;
2022-07-09 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Ir N3 O4 Si, C F3 O3 S'
_chemical_formula_sum            'C31 H44 F3 Ir N3 O7 S Si'
_chemical_formula_weight         880.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H44 F3 Ir1 N2 O7 S1 Si1'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3688(3)
_cell_length_b                   11.7329(3)
_cell_length_c                   15.0057(3)
_cell_angle_alpha                104.111(2)
_cell_angle_beta                 91.708(2)
_cell_angle_gamma                113.962(2)
_cell_volume                     1755.05(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10572
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.8790
_cell_measurement_theta_min      3.0380
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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            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             882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 1 0.0251
-4 7 -4 0.0054
6 2 -1 0.0277
5 -7 4 0.0374
-2 2 9 0.0038
2 -2 -9 0.0038

_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.008
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
-4.9098 -3.1092 1.4890 -0.4614 -0.1924 0.8661
-3.7193 7.3719 -4.1873 -0.6475 -0.2678 -0.7135
5.6336 2.0629 -0.8863 0.5755 0.2397 -0.7819
5.4135 -6.6595 3.8705 0.8177 0.3387 0.4654
-1.7331 1.5679 8.7529 -0.3832 0.9236 -0.0090
1.7331 -1.5679 -8.7529 0.3832 -0.9236 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26808
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  70.00   0.50    0.37    --   65.29-143.00  70.00   58
  2  ω     69.00 104.00   0.50    0.37    --   69.62-143.00  70.00   70
  3  ω     47.00  73.00   0.50    0.37    --   65.29-125.00   0.00   52
  4  ω     43.00  82.00   0.50    0.37    --   65.29-125.00 -60.00   78
  5  ω     57.00  96.00   0.50    0.37    --   69.62-127.00-119.00   78
  6  ω     34.00  59.00   0.50    0.37    --   65.29-127.00-119.00   50
  7  ω     25.00  59.00   0.50    0.37    --   65.29-125.00 120.00   68
  8  ω     41.00 102.00   0.50    0.37    --   65.29  15.00   0.00  122
  9  ω     39.00  99.00   0.50    0.37    --   65.29  15.00 -60.00  120
 10  ω     41.00 102.00   0.50    0.37    --   65.29  15.00-120.00  122
 11  ω   -107.00 -60.00   0.50    0.37    --  -80.50 164.00 -11.54   94
 12  ω    -71.00 -46.00   0.50    0.37    --  -80.50 136.00  63.35   50
 13  ω    -64.00 -39.00   0.50    0.37    --  -80.50 132.00  99.76   50
 14  ω    -95.00 -69.00   0.50    0.37    --  -80.50 132.00  99.76   52
 15  ω    -91.00 -66.00   0.50    0.37    --  -65.46 143.00 125.00   50
 16  ω   -111.00 -63.00   0.50    0.37    --  -80.50 135.00 162.25   96
 17  ω    -93.00 -66.00   0.50    0.37    --  -78.66 143.00 125.00   54
 18  ω    -59.00 -34.00   0.50    0.37    --  -65.46 127.00 -44.00   50
 19  ω    -87.00 -61.00   0.50    0.37    --  -76.07 127.00 -44.00   52
 20  ω   -109.00 -83.00   0.50    0.37    --  -80.50 129.00-125.40   52
 21  ω   -106.00 -80.00   0.50    0.37    --  -78.66 127.00 -44.00   52
 22  ω   -107.00 -81.00   0.50    0.37    --  -80.50 126.00 -28.98   52
 23  ω   -105.00 -79.00   0.50    0.37    --  -78.66 125.00-150.00   52
 24  ω    -59.00 -34.00   0.50    0.37    --  -76.07 125.00   0.00   50
 25  ω   -102.00 -64.00   0.50    0.37    --  -76.07 125.00   0.00   76
 26  ω   -105.00 -40.00   0.50    0.37    --  -78.66 125.00 -60.00  130
 27  ω    -83.00 -38.00   0.50    0.37    --  -78.66 125.00   0.00   90
 28  ω    -88.00 -36.00   0.50    0.37    --  -65.46 125.00  60.00  104
 29  ω    -68.00 -42.00   0.50    0.37    --  -80.50 123.00  82.78   52
 30  ω   -106.00 -73.00   0.50    0.37    --  -80.50 123.00  82.78   66
 31  ω   -106.00 -80.00   0.50    0.37    --  -80.50 125.00 129.94   52
 32  ω    -75.00 -41.00   0.50    0.37    --  -80.50 125.00 129.94   68
 33  ω   -102.00 -48.00   0.50    0.37    --  -80.50 115.00 168.72  108
 34  ω    -99.00 -67.00   0.50    0.37    --  -80.50 122.00  53.46   64
 35  ω   -105.00 -43.00   0.50    0.37    --  -80.50 121.00  27.21  124
 36  ω   -104.00 -78.00   0.50    0.37    --  -80.50 119.00 -69.90   52
 37  ω    -94.00 -42.00   0.50    0.37    --  -80.50 118.00 -72.98  104
 38  ω    -95.00 -51.00   0.50    0.37    --  -76.00 112.00-115.35   88
 39  ω    -75.00 -49.00   0.50    0.37    --  -80.50  79.00 -98.66   52
 40  ω    -72.00 -47.00   0.50    0.37    --  -80.50  73.00-123.84   50
 41  ω    -71.00 -46.00   0.50    0.37    --  -80.50  71.00 -39.52   50
 42  ω    -71.00 -45.00   0.50    0.37    --  -80.50  72.00  21.64   52
 43  ω    -69.00 -44.00   0.50    0.37    --  -80.50  63.00 145.17   50
 44  ω    -70.00 -44.00   0.50    0.37    --  -80.50  67.00 171.03   52
 45  ω   -101.00 -45.00   0.50    0.37    --  -76.07   0.00  60.00  112
 46  ω   -113.00 -45.00   0.50    0.37    --  -78.66   0.00-150.00  136
 47  ω   -119.00 -55.00   0.50    0.37    --  -78.66 -15.00 -60.00  128
 48  ω   -119.00 -94.00   0.50    0.37    --  -80.50 -57.00  25.58   50
 49  ω   -117.00 -92.00   0.50    0.37    --  -80.50 -69.00  61.07   50
 50  ω   -113.00 -88.00   0.50    0.37    --  -80.50 -76.00  73.62   50
 51  ω   -122.00 -97.00   0.50    0.37    --  -80.50 -54.00 137.85   50
 52  ω   -121.00 -96.00   0.50    0.37    --  -80.50 -45.00 144.68   50
 53  ω   -122.00 -97.00   0.50    0.37    --  -80.50 -54.00  91.33   50
 54  ω   -123.00 -97.00   0.50    0.37    --  -80.50 -40.00  93.29   52
 55  ω   -123.00 -98.00   0.50    0.37    --  -80.50 -44.00 -64.37   50
 56  ω   -125.00-100.00   0.50    0.37    --  -80.50 -41.00 -87.50   50
 57  ω   -118.00 -51.00   0.50    0.37    --  -78.66 -15.00-180.00  134
 58  ω   -123.00 -98.00   0.50    0.37    --  -80.50 -39.00-145.03   50
 59  ω   -112.00 -87.00   0.50    0.37    --  -80.50 -90.00 -78.32   50
 60  ω   -107.00 -71.00   0.50    0.37    --  -78.66-143.00  70.00   72
 61  ω   -107.00 -67.00   0.50    0.37    --  -80.50-163.00  95.41   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139824000
_diffrn_orient_matrix_UB_12      -0.0384605000
_diffrn_orient_matrix_UB_13      -0.0143213000
_diffrn_orient_matrix_UB_21      0.0426130000
_diffrn_orient_matrix_UB_22      0.0452928000
_diffrn_orient_matrix_UB_23      0.1058462000
_diffrn_orient_matrix_UB_31      -0.0875037000
_diffrn_orient_matrix_UB_32      -0.1373804000
_diffrn_orient_matrix_UB_33      0.0062480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5095
_reflns_number_total             6241
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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         1.640
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1102
_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 body (RIGU) restrains
 Ir1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Ir1A)=1-FVAR(1)
 Sof(Ir1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.2632(2) 0.43458(10) 0.55317(13) 0.0311(3) Uani 0.892(11) 1 d . . P A 1
N1 N 0.2596(5) 0.3660(4) 0.4120(4) 0.0341(12) Uani 1 1 d . . . . .
C1 C 0.3027(6) 0.4520(6) 0.3653(5) 0.0357(15) Uani 1 1 d . . . . .
C2 C 0.3361(6) 0.5867(5) 0.4170(4) 0.0320(14) Uani 1 1 d . . . . .
N2 N 0.3188(5) 0.5999(5) 0.5079(4) 0.0363(13) Uani 1 1 d . . . . .
C3 C 0.3800(6) 0.6908(6) 0.3812(5) 0.0397(16) Uani 1 1 d . . . . .
H3 H 0.394342 0.679196 0.318225 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4033(7) 0.8121(6) 0.4362(5) 0.0445(18) Uani 1 1 d . . . . .
H4 H 0.432308 0.884837 0.411766 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3836(6) 0.8260(6) 0.5278(5) 0.0423(17) Uani 1 1 d . . . . .
H5 H 0.398842 0.908843 0.567286 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3414(6) 0.7187(5) 0.5617(5) 0.0375(15) Uani 1 1 d . . . . .
H6 H 0.328127 0.729148 0.624881 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3252(4) 0.4252(4) 0.2777(3) 0.0429(12) Uani 1 1 d . . . . .
Si1 Si 0.2479(2) 0.39810(17) 0.17430(14) 0.0459(5) Uani 1 1 d . . . . .
O2 O 0.0983(5) 0.3453(5) 0.1883(4) 0.0571(14) Uani 1 1 d . . . . .
C7 C -0.0156(9) 0.2704(8) 0.1176(7) 0.072(3) Uani 1 1 d . . . . .
H7A H -0.091402 0.224919 0.146727 0.086 Uiso 1 1 calc R U . . .
H7B H -0.000195 0.204005 0.071009 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0447(10) 0.3559(11) 0.0709(7) 0.087(3) Uani 1 1 d . . . . .
H8A H -0.122370 0.303523 0.024178 0.130 Uiso 1 1 calc R U . . .
H8B H 0.029320 0.399044 0.040538 0.130 Uiso 1 1 calc R U . . .
H8C H -0.060219 0.421497 0.116968 0.130 Uiso 1 1 calc R U . . .
O3 O 0.2897(6) 0.3026(4) 0.1002(4) 0.0581(15) Uani 1 1 d . . . . .
C9 C 0.3044(8) 0.1874(6) 0.1096(6) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.305481 0.186315 0.175362 0.073 Uiso 1 1 calc R U . . .
H9B H 0.387995 0.190687 0.090449 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1965(9) 0.0689(7) 0.0516(6) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.193900 0.071428 -0.013215 0.103 Uiso 1 1 calc R U . . .
H10B H 0.114276 0.063259 0.072974 0.103 Uiso 1 1 calc R U . . .
H10C H 0.209499 -0.007227 0.056261 0.103 Uiso 1 1 calc R U . . .
O4 O 0.2911(5) 0.5309(4) 0.1459(4) 0.0571(15) Uani 1 1 d . . . . .
C11 C 0.3997(8) 0.5859(7) 0.0983(5) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.453589 0.536883 0.094415 0.071 Uiso 1 1 calc R U . . .
H11B H 0.454647 0.677265 0.133669 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3522(9) 0.5804(9) 0.0026(6) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.301658 0.489577 -0.033281 0.107 Uiso 1 1 calc R U . . .
H12B H 0.426718 0.621077 -0.028099 0.107 Uiso 1 1 calc R U . . .
H12C H 0.297029 0.627006 0.006590 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2206(6) 0.2311(5) 0.3628(5) 0.0387(16) Uani 1 1 d . . . . .
C14 C 0.0985(6) 0.1582(6) 0.3115(5) 0.0375(15) Uani 1 1 d . . . . .
H14 H 0.041499 0.198143 0.307051 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0582(7) 0.0290(6) 0.2668(5) 0.0454(18) Uani 1 1 d . . . . .
H15 H -0.027334 -0.019867 0.233425 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1397(8) -0.0316(6) 0.2695(5) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.2662(7) 0.0435(6) 0.3226(6) 0.0497(19) Uani 1 1 d . . . . .
H17 H 0.324986 0.005208 0.325785 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3023(7) 0.1724(6) 0.3693(5) 0.0462(18) Uani 1 1 d . . . . .
H18 H 0.385046 0.221442 0.406737 0.055 Uiso 1 1 calc R U . . .
N3 N 0.1012(8) -0.1611(6) 0.2205(6) 0.073(2) Uani 1 1 d . . . . .
C19 C -0.0292(8) -0.2370(7) 0.1710(6) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.091958 -0.235084 0.214106 0.089 Uiso 1 1 calc R U . . .
H19B H -0.042331 -0.326985 0.144124 0.089 Uiso 1 1 calc R U . . .
H19C H -0.041950 -0.200519 0.121329 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1845(10) -0.2223(8) 0.2240(8) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.266427 -0.174261 0.203221 0.119 Uiso 1 1 calc R U . . .
H20B H 0.142811 -0.311553 0.183426 0.119 Uiso 1 1 calc R U . . .
H20C H 0.202103 -0.223827 0.287975 0.119 Uiso 1 1 calc R U . . .
C21 C 0.2554(6) 0.3743(6) 0.6787(5) 0.0380(16) Uani 1 1 d . . . . .
C22 C 0.2196(6) 0.4793(6) 0.6920(5) 0.0356(15) Uani 1 1 d . . . . .
C23 C 0.0982(6) 0.4363(6) 0.6337(5) 0.0391(16) Uani 1 1 d . . . . .
C24 C 0.0629(6) 0.3065(6) 0.5799(5) 0.0375(15) Uani 1 1 d . . . . .
C25 C 0.1611(6) 0.2666(5) 0.6057(5) 0.0375(16) Uani 1 1 d . . . . .
C26 C 0.3630(7) 0.3711(7) 0.7344(5) 0.0486(19) Uani 1 1 d . . . . .
H26A H 0.392258 0.309387 0.696887 0.073 Uiso 1 1 calc R U . . .
H26B H 0.332503 0.343996 0.789453 0.073 Uiso 1 1 calc R U . . .
H26C H 0.435445 0.457938 0.753698 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2852(8) 0.6057(6) 0.7672(5) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.379753 0.636826 0.770979 0.078 Uiso 1 1 calc R U . . .
H27B H 0.258904 0.592292 0.826796 0.078 Uiso 1 1 calc R U . . .
H27C H 0.259507 0.670157 0.752713 0.078 Uiso 1 1 calc R U . . .
C28 C 0.0228(7) 0.5145(7) 0.6317(6) 0.0517(19) Uani 1 1 d . . . . .
H28A H 0.082859 0.604204 0.635740 0.078 Uiso 1 1 calc R U . . .
H28B H -0.025948 0.513581 0.684502 0.078 Uiso 1 1 calc R U . . .
H28C H -0.037876 0.477024 0.573642 0.078 Uiso 1 1 calc R U . . .
C29 C -0.0569(7) 0.2180(7) 0.5111(6) 0.053(2) Uani 1 1 d . . . . .
H29A H -0.094061 0.269785 0.488776 0.080 Uiso 1 1 calc R U . . .
H29B H -0.120729 0.159759 0.540971 0.080 Uiso 1 1 calc R U . . .
H29C H -0.034175 0.166414 0.458554 0.080 Uiso 1 1 calc R U . . .
C30 C 0.1589(7) 0.1358(6) 0.5717(5) 0.0459(18) Uani 1 1 d . . . . .
H30A H 0.128348 0.101577 0.504754 0.069 Uiso 1 1 calc R U . . .
H30B H 0.100104 0.077301 0.603956 0.069 Uiso 1 1 calc R U . . .
H30C H 0.246808 0.142045 0.583936 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5735(8) 1.0093(7) 0.1461(6) 0.054(2) Uani 1 1 d . . . . .
F1 F 0.5072(5) 1.0752(4) 0.1861(4) 0.0755(16) Uani 1 1 d . . . . .
F2 F 0.6475(5) 1.0780(4) 0.0935(3) 0.0708(15) Uani 1 1 d . . . . .
F3 F 0.4873(5) 0.8968(4) 0.0896(4) 0.0797(17) Uani 1 1 d . . . . .
S1 S 0.67011(19) 0.98582(15) 0.23288(13) 0.0473(5) Uani 1 1 d . . . . .
O5 O 0.7584(5) 1.1170(4) 0.2817(4) 0.0527(14) Uani 1 1 d . . . . .
O6 O 0.5722(5) 0.9189(4) 0.2848(4) 0.0608(16) Uani 1 1 d . . . . .
O7 O 0.7265(6) 0.9076(5) 0.1785(4) 0.0600(15) Uani 1 1 d . . . . .
Ir1A Ir 0.224(2) 0.4253(10) 0.5378(7) 0.052(2) Uani 0.108(11) 1 d . . 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 2.067(6) . ?
Ir1 N2 2.073(5) . ?
Ir1 C21 2.159(6) . ?
Ir1 C22 2.145(7) . ?
Ir1 C23 2.266(7) . ?
Ir1 C24 2.275(6) . ?
Ir1 C25 2.192(5) . ?
N1 C1 1.308(7) . ?
N1 C13 1.445(8) . ?
N1 Ir1A 1.963(11) . ?
C1 C2 1.464(9) . ?
C1 O1 1.333(8) . ?
C2 N2 1.364(8) . ?
C2 C3 1.367(8) . ?
N2 C6 1.345(8) . ?
N2 Ir1A 2.060(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
O1 Si1 1.653(5) . ?
Si1 O2 1.596(6) . ?
Si1 O3 1.604(6) . ?
Si1 O4 1.602(4) . ?
O2 C7 1.454(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.485(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C9 1.466(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.468(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O4 C11 1.443(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.379(9) . ?
C13 C18 1.377(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(11) . ?
C16 C17 1.428(10) . ?
C16 N3 1.392(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(9) . ?
C18 H18 0.9500 . ?
N3 C19 1.443(10) . ?
N3 C20 1.408(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.420(9) . ?
C21 C25 1.448(9) . ?
C21 C26 1.478(9) . ?
C21 Ir1A 2.389(13) . ?
C22 C23 1.439(9) . ?
C22 C27 1.504(9) . ?
C22 Ir1A 2.253(12) . ?
C23 C24 1.421(9) . ?
C23 C28 1.492(10) . ?
C23 Ir1A 2.074(18) . ?
C24 C25 1.450(9) . ?
C24 C29 1.498(9) . ?
C24 Ir1A 2.027(18) . ?
C25 C30 1.485(9) . ?
C25 Ir1A 2.215(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 F1 1.341(10) . ?
C31 F2 1.334(8) . ?
C31 F3 1.332(8) . ?
C31 S1 1.821(8) . ?
S1 O5 1.437(5) . ?
S1 O6 1.451(5) . ?
S1 O7 1.437(6) . ?

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 76.5(2) . . ?
N1 Ir1 C21 140.7(2) . . ?
N1 Ir1 C22 166.8(2) . . ?
N1 Ir1 C23 129.5(3) . . ?
N1 Ir1 C24 104.2(2) . . ?
N1 Ir1 C25 107.8(2) . . ?
N2 Ir1 C21 141.5(3) . . ?
N2 Ir1 C22 108.4(2) . . ?
N2 Ir1 C23 103.8(2) . . ?
N2 Ir1 C24 128.5(2) . . ?
N2 Ir1 C25 166.0(3) . . ?
C21 Ir1 C23 63.3(3) . . ?
C21 Ir1 C24 63.4(2) . . ?
C21 Ir1 C25 38.9(2) . . ?
C22 Ir1 C21 38.5(2) . . ?
C22 Ir1 C23 38.0(2) . . ?
C22 Ir1 C24 63.0(2) . . ?
C22 Ir1 C25 64.6(2) . . ?
C23 Ir1 C24 36.5(2) . . ?
C25 Ir1 C23 62.9(2) . . ?
C25 Ir1 C24 37.8(2) . . ?
C1 N1 Ir1 117.4(4) . . ?
C1 N1 C13 118.0(6) . . ?
C1 N1 Ir1A 117.2(5) . . ?
C13 N1 Ir1 124.6(4) . . ?
C13 N1 Ir1A 123.9(5) . . ?
N1 C1 C2 116.2(6) . . ?
N1 C1 O1 124.2(6) . . ?
O1 C1 C2 119.5(5) . . ?
N2 C2 C1 112.5(5) . . ?
N2 C2 C3 121.9(6) . . ?
C3 C2 C1 125.6(6) . . ?
C2 N2 Ir1 117.0(4) . . ?
C2 N2 Ir1A 113.6(5) . . ?
C6 N2 Ir1 124.9(4) . . ?
C6 N2 C2 118.0(5) . . ?
C6 N2 Ir1A 127.1(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 121.8(6) . . ?
N2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C1 O1 Si1 136.3(5) . . ?
O2 Si1 O1 103.9(3) . . ?
O2 Si1 O3 117.2(3) . . ?
O2 Si1 O4 109.6(3) . . ?
O3 Si1 O1 107.7(3) . . ?
O4 Si1 O1 110.4(3) . . ?
O4 Si1 O3 107.8(3) . . ?
C7 O2 Si1 128.1(6) . . ?
O2 C7 H7A 109.4 . . ?
O2 C7 H7B 109.4 . . ?
O2 C7 C8 110.9(7) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O3 Si1 128.1(5) . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
O3 C9 C10 110.3(7) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
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 . . ?
C11 O4 Si1 126.4(5) . . ?
O4 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
O4 C11 C12 110.2(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 120.1(6) . . ?
C18 C13 N1 120.7(6) . . ?
C18 C13 C14 119.2(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 N3 121.2(7) . . ?
N3 C16 C17 120.7(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 121.3(7) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C16 N3 C19 119.8(7) . . ?
C16 N3 C20 120.9(8) . . ?
C20 N3 C19 119.1(7) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ir1 70.2(4) . . ?
C22 C21 C25 107.8(6) . . ?
C22 C21 C26 126.2(6) . . ?
C22 C21 Ir1A 67.0(5) . . ?
C25 C21 Ir1 71.8(4) . . ?
C25 C21 C26 125.8(6) . . ?
C25 C21 Ir1A 65.2(5) . . ?
C26 C21 Ir1 127.3(5) . . ?
C26 C21 Ir1A 137.2(7) . . ?
C21 C22 Ir1 71.3(4) . . ?
C21 C22 C23 108.8(6) . . ?
C21 C22 C27 124.8(6) . . ?
C21 C22 Ir1A 77.5(6) . . ?
C23 C22 Ir1 75.6(4) . . ?
C23 C22 C27 125.5(7) . . ?
C23 C22 Ir1A 64.0(7) . . ?
C27 C22 Ir1 127.6(4) . . ?
C27 C22 Ir1A 132.5(5) . . ?
C22 C23 Ir1 66.5(4) . . ?
C22 C23 C28 125.7(6) . . ?
C22 C23 Ir1A 77.4(7) . . ?
C24 C23 Ir1 72.1(4) . . ?
C24 C23 C22 107.8(6) . . ?
C24 C23 C28 126.5(6) . . ?
C24 C23 Ir1A 68.0(5) . . ?
C28 C23 Ir1 127.4(4) . . ?
C28 C23 Ir1A 120.8(6) . . ?
C23 C24 Ir1 71.5(3) . . ?
C23 C24 C25 108.4(6) . . ?
C23 C24 C29 128.3(7) . . ?
C23 C24 Ir1A 71.5(5) . . ?
C25 C24 Ir1 68.0(3) . . ?
C25 C24 C29 123.3(6) . . ?
C25 C24 Ir1A 77.2(6) . . ?
C29 C24 Ir1 128.6(5) . . ?
C29 C24 Ir1A 120.1(6) . . ?
C21 C25 Ir1 69.3(3) . . ?
C21 C25 C24 107.1(6) . . ?
C21 C25 C30 125.9(6) . . ?
C21 C25 Ir1A 78.3(5) . . ?
C24 C25 Ir1 74.1(3) . . ?
C24 C25 C30 126.7(6) . . ?
C24 C25 Ir1A 63.1(7) . . ?
C30 C25 Ir1 126.6(5) . . ?
C30 C25 Ir1A 128.2(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C31 S1 111.2(6) . . ?
F2 C31 F1 106.4(6) . . ?
F2 C31 S1 111.9(6) . . ?
F3 C31 F1 107.5(7) . . ?
F3 C31 F2 107.6(7) . . ?
F3 C31 S1 112.0(5) . . ?
O5 S1 C31 102.3(3) . . ?
O5 S1 O6 115.3(3) . . ?
O5 S1 O7 116.3(3) . . ?
O6 S1 C31 102.1(4) . . ?
O7 S1 C31 103.6(4) . . ?
O7 S1 O6 114.5(3) . . ?
N1 Ir1A N2 79.1(4) . . ?
N1 Ir1A C21 132.1(9) . . ?
N1 Ir1A C22 166.1(12) . . ?
N1 Ir1A C23 152.5(12) . . ?
N1 Ir1A C24 118.5(7) . . ?
N1 Ir1A C25 110.8(5) . . ?
N2 Ir1A C21 127.6(8) . . ?
N2 Ir1A C22 104.9(5) . . ?
N2 Ir1A C23 111.5(6) . . ?
N2 Ir1A C25 163.9(10) . . ?
C22 Ir1A C21 35.5(3) . . ?
C23 Ir1A C21 62.3(4) . . ?
C23 Ir1A C22 38.6(3) . . ?
C23 Ir1A C25 65.7(4) . . ?
C24 Ir1A N2 146.9(11) . . ?
C24 Ir1A C21 63.1(3) . . ?
C24 Ir1A C22 65.1(4) . . ?
C24 Ir1A C23 40.5(4) . . ?
C24 Ir1A C25 39.7(3) . . ?
C25 Ir1A C21 36.4(3) . . ?
C25 Ir1A C22 62.5(3) . . ?

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 C1 C2 -6.2(8) . . . . ?
Ir1 N1 C1 O1 169.2(5) . . . . ?
Ir1 N1 C13 C14 101.8(6) . . . . ?
Ir1 N1 C13 C18 -75.5(7) . . . . ?
Ir1 N2 C6 C5 177.2(5) . . . . ?
Ir1 C21 C22 C23 66.9(4) . . . . ?
Ir1 C21 C22 C27 -123.4(6) . . . . ?
Ir1 C21 C25 C24 -65.1(4) . . . . ?
Ir1 C21 C25 C30 120.9(6) . . . . ?
Ir1 C22 C23 C24 60.5(4) . . . . ?
Ir1 C22 C23 C28 -120.2(6) . . . . ?
Ir1 C23 C24 C25 58.2(4) . . . . ?
Ir1 C23 C24 C29 -125.0(7) . . . . ?
Ir1 C24 C25 C21 61.9(4) . . . . ?
Ir1 C24 C25 C30 -124.1(7) . . . . ?
N1 C1 C2 N2 1.5(9) . . . . ?
N1 C1 C2 C3 -178.5(6) . . . . ?
N1 C1 O1 Si1 99.8(8) . . . . ?
N1 C13 C14 C15 -177.8(6) . . . . ?
N1 C13 C18 C17 -180.0(6) . . . . ?
C1 N1 C13 C14 -82.3(8) . . . . ?
C1 N1 C13 C18 100.3(8) . . . . ?
C1 C2 N2 Ir1 3.9(7) . . . . ?
C1 C2 N2 C6 -177.5(6) . . . . ?
C1 C2 N2 Ir1A -9.7(10) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C1 O1 Si1 O2 -25.4(6) . . . . ?
C1 O1 Si1 O3 -150.5(5) . . . . ?
C1 O1 Si1 O4 92.0(6) . . . . ?
C2 C1 O1 Si1 -84.8(7) . . . . ?
C2 N2 C6 C5 -1.3(10) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
N2 C2 C3 C4 -2.5(10) . . . . ?
C3 C2 N2 Ir1 -176.1(5) . . . . ?
C3 C2 N2 C6 2.5(9) . . . . ?
C3 C2 N2 Ir1A 170.3(9) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 N2 0.0(11) . . . . ?
O1 C1 C2 N2 -174.2(6) . . . . ?
O1 C1 C2 C3 5.8(10) . . . . ?
O1 Si1 O2 C7 -159.8(6) . . . . ?
O1 Si1 O3 C9 42.5(7) . . . . ?
O1 Si1 O4 C11 88.1(6) . . . . ?
Si1 O2 C7 C8 -79.7(10) . . . . ?
Si1 O3 C9 C10 107.0(7) . . . . ?
Si1 O4 C11 C12 111.5(8) . . . . ?
O2 Si1 O3 C9 -74.1(7) . . . . ?
O2 Si1 O4 C11 -158.0(6) . . . . ?
O3 Si1 O2 C7 -41.1(7) . . . . ?
O3 Si1 O4 C11 -29.3(7) . . . . ?
O4 Si1 O2 C7 82.2(7) . . . . ?
O4 Si1 O3 C9 161.7(6) . . . . ?
C13 N1 C1 C2 177.6(5) . . . . ?
C13 N1 C1 O1 -7.0(10) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C14 C13 C18 C17 2.6(11) . . . . ?
C14 C15 C16 C17 1.9(10) . . . . ?
C14 C15 C16 N3 -176.8(7) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C15 C16 N3 C19 -4.4(12) . . . . ?
C15 C16 N3 C20 -179.6(8) . . . . ?
C16 C17 C18 C13 -2.6(11) . . . . ?
C17 C16 N3 C19 176.9(7) . . . . ?
C17 C16 N3 C20 1.8(13) . . . . ?
C18 C13 C14 C15 -0.4(10) . . . . ?
N3 C16 C17 C18 179.0(7) . . . . ?
C21 C22 C23 Ir1 -64.1(4) . . . . ?
C21 C22 C23 C24 -3.5(7) . . . . ?
C21 C22 C23 C28 175.7(6) . . . . ?
C21 C22 C23 Ir1A -65.2(5) . . . . ?
C22 C21 C25 Ir1 61.3(4) . . . . ?
C22 C21 C25 C24 -3.7(7) . . . . ?
C22 C21 C25 C30 -177.8(6) . . . . ?
C22 C21 C25 Ir1A 53.2(7) . . . . ?
C22 C23 C24 Ir1 -57.0(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C22 C23 C24 C29 178.0(6) . . . . ?
C22 C23 C24 Ir1A -67.9(7) . . . . ?
C23 C24 C25 Ir1 -60.3(4) . . . . ?
C23 C24 C25 C21 1.6(7) . . . . ?
C23 C24 C25 C30 175.5(6) . . . . ?
C23 C24 C25 Ir1A -65.3(5) . . . . ?
C25 C21 C22 Ir1 -62.4(4) . . . . ?
C25 C21 C22 C23 4.5(7) . . . . ?
C25 C21 C22 C27 174.3(6) . . . . ?
C25 C21 C22 Ir1A -52.1(7) . . . . ?
C26 C21 C22 Ir1 122.4(6) . . . . ?
C26 C21 C22 C23 -170.8(6) . . . . ?
C26 C21 C22 C27 -1.0(10) . . . . ?
C26 C21 C22 Ir1A 132.6(8) . . . . ?
C26 C21 C25 Ir1 -123.4(7) . . . . ?
C26 C21 C25 C24 171.6(6) . . . . ?
C26 C21 C25 C30 -2.5(10) . . . . ?
C26 C21 C25 Ir1A -131.5(8) . . . . ?
C27 C22 C23 Ir1 126.3(6) . . . . ?
C27 C22 C23 C24 -173.2(6) . . . . ?
C27 C22 C23 C28 6.0(10) . . . . ?
C27 C22 C23 Ir1A 125.1(6) . . . . ?
C28 C23 C24 Ir1 123.7(7) . . . . ?
C28 C23 C24 C25 -178.1(6) . . . . ?
C28 C23 C24 C29 -1.3(11) . . . . ?
C28 C23 C24 Ir1A 112.9(9) . . . . ?
C29 C24 C25 Ir1 122.7(6) . . . . ?
C29 C24 C25 C21 -175.4(6) . . . . ?
C29 C24 C25 C30 -1.4(10) . . . . ?
C29 C24 C25 Ir1A 117.7(7) . . . . ?
F1 C31 S1 O5 -62.4(5) . . . . ?
F1 C31 S1 O6 57.2(5) . . . . ?
F1 C31 S1 O7 176.4(4) . . . . ?
F2 C31 S1 O5 56.4(7) . . . . ?
F2 C31 S1 O6 176.0(6) . . . . ?
F2 C31 S1 O7 -64.8(6) . . . . ?
F3 C31 S1 O5 177.3(6) . . . . ?
F3 C31 S1 O6 -63.1(7) . . . . ?
F3 C31 S1 O7 56.1(7) . . . . ?
Ir1A N1 C1 C2 8.1(11) . . . . ?
Ir1A N1 C1 O1 -176.4(9) . . . . ?
Ir1A N1 C13 C14 86.4(11) . . . . ?
Ir1A N1 C13 C18 -91.0(11) . . . . ?
Ir1A N2 C6 C5 -167.2(10) . . . . ?
Ir1A C21 C22 C23 56.6(7) . . . . ?
Ir1A C21 C22 C27 -133.6(8) . . . . ?
Ir1A C21 C25 C24 -56.9(7) . . . . ?
Ir1A C21 C25 C30 129.1(9) . . . . ?
Ir1A C22 C23 C24 61.6(5) . . . . ?
Ir1A C22 C23 C28 -119.1(7) . . . . ?
Ir1A C23 C24 C25 69.1(7) . . . . ?
Ir1A C23 C24 C29 -114.1(9) . . . . ?
Ir1A C24 C25 C21 66.9(5) . . . . ?
Ir1A C24 C25 C30 -119.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   6350
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.185
_oxdiff_exptl_absorpt_empirical_full_min 0.669
