# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ir3
_database_code_depnum_ccdc_archive 'CCDC 2243332'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H17 F7 Ir N7'
_chemical_formula_sum            'C30 H17 F7 Ir N7'
_chemical_formula_weight         800.71
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.8449(6)
_cell_length_b                   10.4597(4)
_cell_length_c                   34.0306(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.784(4)
_cell_angle_gamma                90
_cell_volume                     5611.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.9280
_cell_measurement_theta_min      2.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  62.00   1.00    6.00    --   11.90 178.00   0.00   26
  2  ω      1.00  78.00   1.00    6.00    --   11.90  57.00 -90.00   77
  3  ω    -21.00  80.00   1.00    6.00    --   11.90  77.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0381494500
_diffrn_orient_matrix_UB_12      -0.0025599500
_diffrn_orient_matrix_UB_13      0.0092290500
_diffrn_orient_matrix_UB_21      0.0229850000
_diffrn_orient_matrix_UB_22      0.0139026000
_diffrn_orient_matrix_UB_23      0.0184704000
_diffrn_orient_matrix_UB_31      -0.0063265000
_diffrn_orient_matrix_UB_32      0.0663479000
_diffrn_orient_matrix_UB_33      -0.0035262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5261
_reflns_number_total             6628
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.015
_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)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C12(H12), C14(H14), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.38388(2) 0.22189(2) 0.38816(2) 0.02243(6) Uani 1 1 d . . . . .
F1 F 0.3847(2) -0.0049(3) 0.52554(9) 0.0696(10) Uani 1 1 d . . . . .
F2 F 0.40766(19) -0.2799(2) 0.42692(9) 0.0495(8) Uani 1 1 d . . . . .
F3 F 0.70705(17) 0.3353(3) 0.44300(10) 0.0649(10) Uani 1 1 d . . . . .
F4 F 0.66371(17) 0.1149(3) 0.32383(9) 0.0611(9) Uani 1 1 d . . . . .
F5 F 0.4451(2) 0.6862(3) 0.29567(11) 0.0750(11) Uani 1 1 d . . . . .
F6 F 0.3241(3) 0.6846(4) 0.26670(12) 0.1119(18) Uani 1 1 d . . . . .
F7 F 0.3493(3) 0.7817(3) 0.32035(14) 0.1159(18) Uani 1 1 d . . . . .
N1 N 0.3782(2) 0.3018(3) 0.44266(10) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.3975(3) -0.1394(4) 0.47585(13) 0.0444(11) Uani 1 1 d . . . . .
N3 N 0.3991(2) 0.1330(3) 0.33581(10) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.3576(2) 0.3925(3) 0.35682(10) 0.0255(8) Uani 1 1 d . . . . .
N5 N 0.4030(2) 0.4841(3) 0.34000(10) 0.0285(9) Uani 1 1 d . . . . .
N6 N 0.2622(2) 0.5295(4) 0.32771(11) 0.0342(9) Uani 1 1 d . . . . .
N7 N 0.2465(2) 0.2291(3) 0.38069(11) 0.0273(8) Uani 1 1 d . . . . .
C1 C 0.3733(3) 0.4283(4) 0.44926(14) 0.0308(11) Uani 1 1 d . . . . .
H1 H 0.372634 0.483640 0.427828 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3693(3) 0.4794(5) 0.48610(14) 0.0400(13) Uani 1 1 d . . . . .
H2 H 0.365227 0.567274 0.489582 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3715(4) 0.3973(5) 0.51786(15) 0.0546(16) Uani 1 1 d . . . . .
H3 H 0.369182 0.428800 0.543288 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3771(4) 0.2680(5) 0.51127(15) 0.0483(14) Uani 1 1 d . . . . .
H4 H 0.378352 0.211941 0.532538 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3809(3) 0.2200(4) 0.47399(14) 0.0316(11) Uani 1 1 d . . . . .
C6 C 0.3875(3) 0.0858(4) 0.46205(13) 0.0294(11) Uani 1 1 d . . . . .
C7 C 0.3899(3) -0.0197(5) 0.48647(14) 0.0413(13) Uani 1 1 d . . . . .
C8 C 0.4012(3) -0.1558(4) 0.43794(16) 0.0360(12) Uani 1 1 d . . . . .
C9 C 0.3988(3) -0.0630(4) 0.40954(14) 0.0278(10) Uani 1 1 d . . . . .
H9 H 0.401196 -0.083995 0.383122 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3927(3) 0.0633(4) 0.42134(13) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.5111(3) 0.2268(4) 0.38954(13) 0.0246(10) Uani 1 1 d . . . . .
C12 C 0.5675(3) 0.2810(4) 0.41906(15) 0.0341(11) Uani 1 1 d . . . . .
H12 H 0.547752 0.317917 0.441255 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6529(3) 0.2789(5) 0.41471(15) 0.0388(12) Uani 1 1 d . . . . .
C14 C 0.6862(3) 0.2262(5) 0.38311(16) 0.0413(13) Uani 1 1 d . . . . .
H14 H 0.744192 0.227767 0.380830 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6300(3) 0.1706(5) 0.35476(14) 0.0350(11) Uani 1 1 d . . . . .
C16 C 0.5432(3) 0.1697(4) 0.35654(13) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.4806(3) 0.1138(4) 0.32698(13) 0.0253(10) Uani 1 1 d . . . . .
C18 C 0.4949(3) 0.0492(4) 0.29258(13) 0.0350(12) Uani 1 1 d . . . . .
H18 H 0.550344 0.036137 0.286780 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4285(3) 0.0039(4) 0.26669(13) 0.0340(11) Uani 1 1 d . . . . .
C20 C 0.3474(3) 0.0292(5) 0.27571(14) 0.0383(12) Uani 1 1 d . . . . .
H20 H 0.301231 0.004232 0.258367 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3342(3) 0.0911(4) 0.31009(14) 0.0352(12) Uani 1 1 d . . . . .
H21 H 0.278862 0.104774 0.315932 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4449(3) -0.0730(5) 0.23086(14) 0.0488(14) Uani 1 1 d . . . . .
H22A H 0.483320 -0.027150 0.215914 0.073 Uiso 1 1 calc R U . . .
H22B H 0.392376 -0.086930 0.214762 0.073 Uiso 1 1 calc R U . . .
H22C H 0.469394 -0.153794 0.239037 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1934(3) 0.1419(4) 0.39297(13) 0.0318(11) Uani 1 1 d . . . . .
H23 H 0.216190 0.067233 0.404496 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1072(3) 0.1570(5) 0.38940(14) 0.0406(13) Uani 1 1 d . . . . .
H24 H 0.072143 0.092676 0.397362 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0732(3) 0.2706(6) 0.37363(16) 0.0492(15) Uani 1 1 d . . . . .
H25 H 0.015067 0.285374 0.372129 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1264(3) 0.3603(6) 0.36033(15) 0.0506(15) Uani 1 1 d . . . . .
H26 H 0.104627 0.436209 0.349274 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2130(3) 0.3375(5) 0.36344(13) 0.0319(11) Uani 1 1 d . . . . .
C28 C 0.2757(3) 0.4220(4) 0.34906(13) 0.0291(11) Uani 1 1 d . . . . .
C29 C 0.3435(3) 0.5607(4) 0.32338(13) 0.0314(11) Uani 1 1 d . . . . .
C30 C 0.3641(3) 0.6757(5) 0.30117(15) 0.0395(12) 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 N1 2.044(3) . ?
Ir1 N3 2.045(3) . ?
Ir1 N4 2.099(3) . ?
Ir1 N7 2.168(4) . ?
Ir1 C10 2.004(4) . ?
Ir1 C11 2.012(4) . ?
F1 C7 1.349(5) . ?
F2 C8 1.358(5) . ?
F3 C13 1.359(5) . ?
F4 C15 1.358(5) . ?
F5 C30 1.320(6) . ?
F6 C30 1.279(6) . ?
F7 C30 1.320(6) . ?
N1 C1 1.346(5) . ?
N1 C5 1.364(5) . ?
N2 C7 1.312(6) . ?
N2 C8 1.308(6) . ?
N3 C17 1.370(5) . ?
N3 C21 1.354(5) . ?
N4 N5 1.358(5) . ?
N4 C28 1.334(5) . ?
N5 C29 1.321(5) . ?
N6 C28 1.345(5) . ?
N6 C29 1.351(6) . ?
N7 C23 1.336(5) . ?
N7 C27 1.360(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(7) . ?
C5 C6 1.468(6) . ?
C6 C7 1.380(6) . ?
C6 C10 1.416(6) . ?
C8 C9 1.367(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.412(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 C14 1.361(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 C16 1.383(6) . ?
C16 C17 1.462(6) . ?
C17 C18 1.390(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 C20 1.377(6) . ?
C19 C22 1.505(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(6) . ?
C27 C28 1.451(6) . ?
C29 C30 1.475(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 N3 174.76(13) . . ?
N1 Ir1 N4 95.10(13) . . ?
N1 Ir1 N7 87.54(13) . . ?
N3 Ir1 N4 88.78(13) . . ?
N3 Ir1 N7 96.82(14) . . ?
N4 Ir1 N7 76.45(13) . . ?
C10 Ir1 N1 80.46(15) . . ?
C10 Ir1 N3 96.13(15) . . ?
C10 Ir1 N4 171.59(15) . . ?
C10 Ir1 N7 96.14(15) . . ?
C10 Ir1 C11 89.73(16) . . ?
C11 Ir1 N1 95.95(16) . . ?
C11 Ir1 N3 79.99(16) . . ?
C11 Ir1 N4 97.86(15) . . ?
C11 Ir1 N7 173.61(15) . . ?
C1 N1 Ir1 124.2(3) . . ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Ir1 116.8(3) . . ?
C8 N2 C7 114.3(4) . . ?
C17 N3 Ir1 117.0(3) . . ?
C21 N3 Ir1 124.2(3) . . ?
C21 N3 C17 118.8(4) . . ?
N5 N4 Ir1 136.7(3) . . ?
C28 N4 Ir1 115.8(3) . . ?
C28 N4 N5 107.4(3) . . ?
C29 N5 N4 102.8(3) . . ?
C28 N6 C29 99.1(4) . . ?
C23 N7 Ir1 126.6(3) . . ?
C23 N7 C27 118.3(4) . . ?
C27 N7 Ir1 115.0(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 119.5(4) . . ?
N1 C5 C6 112.4(4) . . ?
C4 C5 C6 128.1(4) . . ?
C7 C6 C5 126.6(4) . . ?
C7 C6 C10 117.1(4) . . ?
C10 C6 C5 116.3(4) . . ?
F1 C7 C6 120.0(5) . . ?
N2 C7 F1 113.4(4) . . ?
N2 C7 C6 126.5(5) . . ?
F2 C8 C9 118.7(5) . . ?
N2 C8 F2 114.2(4) . . ?
N2 C8 C9 127.1(5) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C6 C10 Ir1 114.0(3) . . ?
C9 C10 Ir1 128.9(3) . . ?
C9 C10 C6 117.0(4) . . ?
C12 C11 Ir1 126.5(3) . . ?
C12 C11 C16 119.2(4) . . ?
C16 C11 Ir1 114.3(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
F3 C13 C12 118.3(5) . . ?
F3 C13 C14 117.9(4) . . ?
C14 C13 C12 123.8(5) . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.8(4) . . ?
C15 C14 H14 121.6 . . ?
F4 C15 C14 116.6(4) . . ?
F4 C15 C16 120.1(4) . . ?
C14 C15 C16 123.3(5) . . ?
C11 C16 C17 116.3(4) . . ?
C15 C16 C11 118.2(4) . . ?
C15 C16 C17 125.6(4) . . ?
N3 C17 C16 112.3(4) . . ?
N3 C17 C18 119.6(4) . . ?
C18 C17 C16 128.1(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 121.1(5) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C22 121.7(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
N3 C21 C20 122.2(4) . . ?
N3 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23 118.4 . . ?
N7 C23 C24 123.2(4) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(5) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
N7 C27 C26 121.1(4) . . ?
N7 C27 C28 113.8(4) . . ?
C26 C27 C28 125.1(4) . . ?
N4 C28 N6 113.5(4) . . ?
N4 C28 C27 118.6(4) . . ?
N6 C28 C27 127.9(4) . . ?
N5 C29 N6 117.1(4) . . ?
N5 C29 C30 121.9(4) . . ?
N6 C29 C30 121.0(4) . . ?
F5 C30 F7 102.9(5) . . ?
F5 C30 C29 114.2(4) . . ?
F6 C30 F5 105.2(5) . . ?
F6 C30 F7 107.2(5) . . ?
F6 C30 C29 114.5(4) . . ?
F7 C30 C29 111.9(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 N1 C1 C2 179.8(4) . . . . ?
Ir1 N1 C5 C4 -179.8(4) . . . . ?
Ir1 N1 C5 C6 -0.1(5) . . . . ?
Ir1 N3 C17 C16 -3.7(5) . . . . ?
Ir1 N3 C17 C18 177.4(3) . . . . ?
Ir1 N3 C21 C20 -178.4(3) . . . . ?
Ir1 N4 N5 C29 176.7(3) . . . . ?
Ir1 N4 C28 N6 -177.7(3) . . . . ?
Ir1 N4 C28 C27 1.6(5) . . . . ?
Ir1 N7 C23 C24 175.6(4) . . . . ?
Ir1 N7 C27 C26 -173.7(4) . . . . ?
Ir1 N7 C27 C28 6.8(5) . . . . ?
Ir1 C11 C12 C13 -178.3(3) . . . . ?
Ir1 C11 C16 C15 179.0(3) . . . . ?
Ir1 C11 C16 C17 -1.2(5) . . . . ?
F2 C8 C9 C10 -179.6(4) . . . . ?
F3 C13 C14 C15 -179.5(5) . . . . ?
F4 C15 C16 C11 179.0(4) . . . . ?
F4 C15 C16 C17 -0.9(7) . . . . ?
N1 C1 C2 C3 0.8(8) . . . . ?
N1 C5 C6 C7 -178.8(5) . . . . ?
N1 C5 C6 C10 2.0(6) . . . . ?
N2 C8 C9 C10 0.7(8) . . . . ?
N3 C17 C18 C19 0.3(7) . . . . ?
N4 N5 C29 N6 0.5(5) . . . . ?
N4 N5 C29 C30 -179.8(4) . . . . ?
N5 N4 C28 N6 -0.1(5) . . . . ?
N5 N4 C28 C27 179.2(4) . . . . ?
N5 C29 C30 F5 7.4(7) . . . . ?
N5 C29 C30 F6 128.8(5) . . . . ?
N5 C29 C30 F7 -109.0(6) . . . . ?
N6 C29 C30 F5 -172.9(4) . . . . ?
N6 C29 C30 F6 -51.5(7) . . . . ?
N6 C29 C30 F7 70.7(6) . . . . ?
N7 C23 C24 C25 -2.5(8) . . . . ?
N7 C27 C28 N4 -5.7(6) . . . . ?
N7 C27 C28 N6 173.5(4) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C3 C4 C5 C6 179.7(5) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C4 C5 C6 C10 -178.3(5) . . . . ?
C5 N1 C1 C2 -1.2(7) . . . . ?
C5 C6 C7 F1 1.2(8) . . . . ?
C5 C6 C7 N2 -178.5(5) . . . . ?
C5 C6 C10 Ir1 -3.0(5) . . . . ?
C5 C6 C10 C9 -179.9(4) . . . . ?
C7 N2 C8 F2 -179.0(4) . . . . ?
C7 N2 C8 C9 0.7(8) . . . . ?
C7 C6 C10 Ir1 177.7(4) . . . . ?
C7 C6 C10 C9 0.8(7) . . . . ?
C8 N2 C7 F1 178.9(4) . . . . ?
C8 N2 C7 C6 -1.5(8) . . . . ?
C8 C9 C10 Ir1 -177.8(3) . . . . ?
C8 C9 C10 C6 -1.4(6) . . . . ?
C10 C6 C7 F1 -179.6(4) . . . . ?
C10 C6 C7 N2 0.7(8) . . . . ?
C11 C12 C13 F3 178.0(4) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C11 C16 C17 N3 3.2(5) . . . . ?
C11 C16 C17 C18 -178.1(4) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C11 C16 C17 179.4(4) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C13 C14 C15 F4 -178.2(4) . . . . ?
C13 C14 C15 C16 2.0(8) . . . . ?
C14 C15 C16 C11 -1.2(7) . . . . ?
C14 C15 C16 C17 179.0(5) . . . . ?
C15 C16 C17 N3 -177.0(4) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C16 C11 C12 C13 1.1(7) . . . . ?
C16 C17 C18 C19 -178.4(4) . . . . ?
C17 N3 C21 C20 0.6(7) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C17 C18 C19 C22 -176.2(4) . . . . ?
C18 C19 C20 C21 -3.3(7) . . . . ?
C19 C20 C21 N3 2.0(7) . . . . ?
C21 N3 C17 C16 177.2(4) . . . . ?
C21 N3 C17 C18 -1.7(6) . . . . ?
C22 C19 C20 C21 175.0(4) . . . . ?
C23 N7 C27 C26 3.1(7) . . . . ?
C23 N7 C27 C28 -176.4(4) . . . . ?
C23 C24 C25 C26 3.4(8) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C25 C26 C27 N7 -2.2(8) . . . . ?
C25 C26 C27 C28 177.3(5) . . . . ?
C26 C27 C28 N4 174.8(5) . . . . ?
C26 C27 C28 N6 -6.0(8) . . . . ?
C27 N7 C23 C24 -0.7(7) . . . . ?
C28 N4 N5 C29 -0.2(5) . . . . ?
C28 N6 C29 N5 -0.5(6) . . . . ?
C28 N6 C29 C30 179.8(4) . . . . ?
C29 N6 C28 N4 0.3(5) . . . . ?
C29 N6 C28 C27 -178.9(5) . . . . ?

_olex2_date_sample_data_collection 2022-01-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.718
_oxdiff_exptl_absorpt_empirical_full_min 0.720
_chemical_properties_physical    Air-sensitive,Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ir4-2
_database_code_depnum_ccdc_archive 'CCDC 2243333'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H17 F7 Ir N7, 1[CH3OH]'
_chemical_formula_sum            'C31 H21 F7 Ir N7 O'
_chemical_formula_weight         832.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4391(11)
_cell_length_b                   16.4322(8)
_cell_length_c                   17.4014(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.645(5)
_cell_angle_gamma                90
_cell_volume                     6079.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.5880
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    9.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  64.00   1.00    1.43    --   40.73 -38.00  30.00   97
  2  ω     48.00  84.00   1.00    1.43    --   40.73-125.00  30.00   36
  3  ω     84.00 111.00   1.00    2.00    --  107.58 -77.00  30.00   27
  4  ω     69.00 102.00   1.00    2.00    --  107.58 -95.00  30.00   33
  5  ω     48.00 136.00   1.00    2.00    --  107.58 -30.00 150.00   88
  6  ω     32.00  59.00   1.00    2.00    --  107.58 -95.00  30.00   27
  7  ω     35.00  67.00   1.00    2.00    --  107.58 -77.00  30.00   32
  8  ω     33.00 108.00   1.00    2.00    --  107.58 -95.00 -90.00   75
  9  ω     48.00  80.00   1.00    1.43    --   40.73 -99.00-180.00   32
 10  ω     30.00 150.00   1.00    2.00    --  107.58 -15.00-120.00  120
 11  ω    145.00 172.00   1.00    2.00    --  107.58 125.00 -90.00   27
 12  ω    103.00 128.00   1.00    2.00    --  107.58 125.00  30.00   25
 13  ω   -110.00 -16.00   1.00    1.43    --  -40.73 -38.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0516374500
_diffrn_orient_matrix_UB_12      -0.0647732500
_diffrn_orient_matrix_UB_13      0.0319952000
_diffrn_orient_matrix_UB_21      0.0509848000
_diffrn_orient_matrix_UB_22      0.0663970000
_diffrn_orient_matrix_UB_23      0.0138788000
_diffrn_orient_matrix_UB_31      -0.0020560500
_diffrn_orient_matrix_UB_32      0.0131186500
_diffrn_orient_matrix_UB_33      0.0866572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4275
_reflns_number_total             5379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.023
_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)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C12(H12), C14(H14), C18(H18),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.71268(2) 0.55307(2) 0.58788(2) 0.03326(11) Uani 1 1 d . . . . .
F1 F 0.7216(2) 0.6588(3) 0.8757(3) 0.0698(15) Uani 1 1 d . . . . .
F2 F 0.5822(3) 0.4581(4) 0.7846(3) 0.0717(16) Uani 1 1 d . . . . .
F3 F 0.5990(2) 0.8460(3) 0.5010(3) 0.0715(14) Uani 1 1 d . . . . .
F4 F 0.4869(2) 0.6149(3) 0.3839(3) 0.0635(13) Uani 1 1 d . . . . .
F5 F 0.9046(3) 0.2497(4) 0.7022(3) 0.096(2) Uani 1 1 d . . . . .
F6 F 0.9416(3) 0.3472(4) 0.7821(4) 0.112(3) Uani 1 1 d . . . . .
F7 F 0.8601(3) 0.2857(4) 0.7861(3) 0.091(2) Uani 1 1 d . . . . .
N1 N 0.7714(3) 0.6387(4) 0.6592(3) 0.0378(13) Uani 1 1 d . . . . .
N2 N 0.6513(3) 0.5599(5) 0.8280(4) 0.0526(17) Uani 1 1 d . . . . .
N3 N 0.6454(3) 0.4739(4) 0.5216(3) 0.0374(13) Uani 1 1 d . . . . .
N4 N 0.7555(3) 0.5489(4) 0.4913(3) 0.0390(14) Uani 1 1 d . . . . .
N5 N 0.8595(3) 0.3896(5) 0.6061(4) 0.0532(17) Uani 1 1 d . . . . .
N6 N 0.8042(3) 0.4149(4) 0.6926(3) 0.0394(13) Uani 1 1 d . . . . .
N7 N 0.7826(3) 0.4643(4) 0.6273(3) 0.0346(13) Uani 1 1 d . . . . .
C1 C 0.8175(3) 0.6777(5) 0.6393(4) 0.0471(19) Uani 1 1 d . . . . .
H1 H 0.823970 0.665182 0.590455 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8550(4) 0.7350(6) 0.6888(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.885918 0.761813 0.673426 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8461(4) 0.7524(5) 0.7625(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.871373 0.790681 0.797247 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8004(4) 0.7134(6) 0.7837(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.794194 0.725362 0.832830 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7627(4) 0.6554(5) 0.7318(4) 0.0457(17) Uani 1 1 d . . . . .
C6 C 0.7125(3) 0.6064(5) 0.7448(4) 0.0417(17) Uani 1 1 d . . . . .
C7 C 0.6940(4) 0.6062(5) 0.8141(4) 0.0464(18) Uani 1 1 d . . . . .
C8 C 0.6250(4) 0.5085(6) 0.7682(4) 0.0490(19) Uani 1 1 d . . . . .
C9 C 0.6360(3) 0.5001(5) 0.6965(4) 0.0408(16) Uani 1 1 d . . . . .
H9 H 0.614047 0.462727 0.657530 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6825(3) 0.5510(4) 0.6845(4) 0.0346(14) Uani 1 1 d . . . . .
C11 C 0.6447(3) 0.6338(4) 0.5323(4) 0.0350(15) Uani 1 1 d . . . . .
C12 C 0.6466(3) 0.7185(5) 0.5388(4) 0.0435(17) Uani 1 1 d . . . . .
H12 H 0.682216 0.744307 0.572741 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5958(4) 0.7629(5) 0.4948(5) 0.0480(18) Uani 1 1 d . . . . .
C14 C 0.5421(4) 0.7301(6) 0.4430(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.508451 0.762385 0.413916 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5404(3) 0.6473(5) 0.4362(4) 0.0431(17) Uani 1 1 d . . . . .
C16 C 0.5891(3) 0.5957(5) 0.4784(4) 0.0390(16) Uani 1 1 d . . . . .
C17 C 0.5897(3) 0.5076(5) 0.4748(4) 0.0370(16) Uani 1 1 d . . . . .
C18 C 0.5411(3) 0.4574(5) 0.4298(4) 0.0419(17) Uani 1 1 d . . . . .
H18 H 0.503341 0.480590 0.398507 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5478(4) 0.3745(5) 0.4305(4) 0.0472(18) Uani 1 1 d . . . . .
C20 C 0.6044(4) 0.3412(5) 0.4778(4) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.610515 0.285206 0.479502 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6517(4) 0.3929(5) 0.5225(4) 0.0461(18) Uani 1 1 d . . . . .
H21 H 0.689482 0.370262 0.554459 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4961(4) 0.3217(6) 0.3793(5) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.458059 0.333006 0.391389 0.101 Uiso 1 1 calc R U . . .
H22B H 0.507294 0.265576 0.390644 0.101 Uiso 1 1 calc R U . . .
H22C H 0.489721 0.332693 0.323082 0.101 Uiso 1 1 calc R U . . .
C23 C 0.8493(3) 0.3729(5) 0.6771(4) 0.0443(18) Uani 1 1 d . . . . .
C24 C 0.8165(3) 0.4475(5) 0.5772(4) 0.0403(16) Uani 1 1 d . . . . .
C25 C 0.8011(4) 0.4936(5) 0.5023(4) 0.0432(17) Uani 1 1 d . . . . .
C26 C 0.8302(4) 0.4815(6) 0.4432(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.861430 0.442272 0.450751 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8126(4) 0.5274(6) 0.3746(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.831799 0.519823 0.334969 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7663(4) 0.5852(6) 0.3642(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.753894 0.617315 0.317762 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7385(4) 0.5946(5) 0.4244(4) 0.0448(18) Uani 1 1 d . . . . .
H29 H 0.707286 0.633673 0.417891 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8886(4) 0.3141(6) 0.7358(4) 0.052(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.053(6) . ?
Ir1 N3 2.046(6) . ?
Ir1 N4 2.188(5) . ?
Ir1 N7 2.091(6) . ?
Ir1 C10 2.004(6) . ?
Ir1 C11 2.020(7) . ?
F1 C7 1.363(9) . ?
F2 C8 1.366(9) . ?
F3 C13 1.369(9) . ?
F4 C15 1.361(8) . ?
F5 C30 1.314(10) . ?
F6 C30 1.321(10) . ?
F7 C30 1.324(9) . ?
N1 C1 1.354(9) . ?
N1 C5 1.365(9) . ?
N2 C7 1.304(10) . ?
N2 C8 1.324(11) . ?
N3 C17 1.372(9) . ?
N3 C21 1.338(10) . ?
N4 C25 1.337(10) . ?
N4 C29 1.334(9) . ?
N5 C23 1.355(9) . ?
N5 C24 1.334(10) . ?
N6 N7 1.353(8) . ?
N6 C23 1.323(9) . ?
N7 C24 1.356(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(11) . ?
C5 C6 1.459(10) . ?
C6 C7 1.397(9) . ?
C6 C10 1.390(10) . ?
C8 C9 1.354(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(10) . ?
C11 C12 1.395(11) . ?
C11 C16 1.443(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(11) . ?
C13 C14 1.364(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(12) . ?
C15 C16 1.393(10) . ?
C16 C17 1.450(11) . ?
C17 C18 1.391(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C19 C20 1.385(11) . ?
C19 C22 1.494(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(11) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C30 1.475(11) . ?
C24 C25 1.451(10) . ?
C25 C26 1.397(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(10) . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N4 97.6(2) . . ?
N1 Ir1 N7 90.6(2) . . ?
N3 Ir1 N1 172.8(2) . . ?
N3 Ir1 N4 88.5(2) . . ?
N3 Ir1 N7 94.7(2) . . ?
N7 Ir1 N4 76.3(2) . . ?
C10 Ir1 N1 80.1(3) . . ?
C10 Ir1 N3 94.3(2) . . ?
C10 Ir1 N4 173.5(2) . . ?
C10 Ir1 N7 97.6(2) . . ?
C10 Ir1 C11 90.3(3) . . ?
C11 Ir1 N1 94.6(3) . . ?
C11 Ir1 N3 80.8(3) . . ?
C11 Ir1 N4 95.9(2) . . ?
C11 Ir1 N7 171.1(2) . . ?
C1 N1 Ir1 124.4(5) . . ?
C1 N1 C5 119.3(6) . . ?
C5 N1 Ir1 116.3(5) . . ?
C7 N2 C8 113.3(6) . . ?
C17 N3 Ir1 116.5(5) . . ?
C21 N3 Ir1 124.7(5) . . ?
C21 N3 C17 118.7(6) . . ?
C25 N4 Ir1 114.5(4) . . ?
C29 N4 Ir1 125.4(5) . . ?
C29 N4 C25 120.0(6) . . ?
C24 N5 C23 100.0(6) . . ?
C23 N6 N7 103.6(5) . . ?
N6 N7 Ir1 136.4(4) . . ?
N6 N7 C24 107.1(5) . . ?
C24 N7 Ir1 116.5(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(7) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(8) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.9(7) . . ?
N1 C5 C6 112.2(7) . . ?
C4 C5 C6 127.9(7) . . ?
C7 C6 C5 126.4(7) . . ?
C10 C6 C5 117.2(6) . . ?
C10 C6 C7 116.3(7) . . ?
F1 C7 C6 119.4(7) . . ?
N2 C7 F1 113.6(6) . . ?
N2 C7 C6 127.0(7) . . ?
N2 C8 F2 112.9(6) . . ?
N2 C8 C9 128.5(8) . . ?
C9 C8 F2 118.6(8) . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.0(7) . . ?
C10 C9 H9 122.0 . . ?
C6 C10 Ir1 114.2(5) . . ?
C6 C10 C9 118.9(6) . . ?
C9 C10 Ir1 127.0(5) . . ?
C12 C11 Ir1 128.1(5) . . ?
C12 C11 C16 118.9(7) . . ?
C16 C11 Ir1 113.0(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 F3 118.5(7) . . ?
C14 C13 F3 117.3(8) . . ?
C14 C13 C12 124.2(8) . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.6(8) . . ?
C15 C14 H14 121.7 . . ?
F4 C15 C14 116.3(7) . . ?
F4 C15 C16 119.3(7) . . ?
C14 C15 C16 124.4(7) . . ?
C11 C16 C17 116.3(7) . . ?
C15 C16 C11 116.6(7) . . ?
C15 C16 C17 127.0(7) . . ?
N3 C17 C16 113.4(6) . . ?
N3 C17 C18 119.8(7) . . ?
C18 C17 C16 126.8(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 C22 120.6(8) . . ?
C20 C19 C22 121.0(8) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(8) . . ?
C21 C20 H20 120.6 . . ?
N3 C21 C20 122.9(8) . . ?
N3 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C30 121.7(7) . . ?
N6 C23 N5 116.3(7) . . ?
N6 C23 C30 121.9(6) . . ?
N5 C24 N7 113.0(6) . . ?
N5 C24 C25 130.2(6) . . ?
N7 C24 C25 116.8(6) . . ?
N4 C25 C24 115.8(6) . . ?
N4 C25 C26 120.5(7) . . ?
C26 C25 C24 123.7(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(7) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(7) . . ?
C29 C28 H28 120.6 . . ?
N4 C29 C28 121.6(8) . . ?
N4 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
F5 C30 F6 106.4(8) . . ?
F5 C30 F7 105.6(8) . . ?
F5 C30 C23 114.1(6) . . ?
F6 C30 F7 105.8(7) . . ?
F6 C30 C23 112.0(8) . . ?
F7 C30 C23 112.4(7) . . ?

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 179.3(6) . . . . ?
Ir1 N1 C5 C4 -179.5(6) . . . . ?
Ir1 N1 C5 C6 0.9(8) . . . . ?
Ir1 N3 C17 C16 2.2(7) . . . . ?
Ir1 N3 C17 C18 -178.3(5) . . . . ?
Ir1 N3 C21 C20 178.7(5) . . . . ?
Ir1 N4 C25 C24 -2.2(9) . . . . ?
Ir1 N4 C25 C26 176.6(6) . . . . ?
Ir1 N4 C29 C28 -176.8(6) . . . . ?
Ir1 N7 C24 N5 -179.2(5) . . . . ?
Ir1 N7 C24 C25 0.7(9) . . . . ?
Ir1 C11 C12 C13 178.8(5) . . . . ?
Ir1 C11 C16 C15 -178.5(5) . . . . ?
Ir1 C11 C16 C17 2.1(7) . . . . ?
F2 C8 C9 C10 -177.2(7) . . . . ?
F3 C13 C14 C15 178.5(7) . . . . ?
F4 C15 C16 C11 179.5(6) . . . . ?
F4 C15 C16 C17 -1.3(10) . . . . ?
N1 C1 C2 C3 1.3(14) . . . . ?
N1 C5 C6 C7 176.9(8) . . . . ?
N1 C5 C6 C10 0.9(10) . . . . ?
N2 C8 C9 C10 1.6(13) . . . . ?
N3 C17 C18 C19 -0.5(10) . . . . ?
N4 C25 C26 C27 1.1(13) . . . . ?
N5 C23 C30 F5 -38.5(12) . . . . ?
N5 C23 C30 F6 82.4(10) . . . . ?
N5 C23 C30 F7 -158.7(8) . . . . ?
N5 C24 C25 N4 -179.0(8) . . . . ?
N5 C24 C25 C26 2.2(14) . . . . ?
N6 N7 C24 N5 -0.1(9) . . . . ?
N6 N7 C24 C25 179.8(6) . . . . ?
N6 C23 C30 F5 144.6(8) . . . . ?
N6 C23 C30 F6 -94.5(10) . . . . ?
N6 C23 C30 F7 24.4(12) . . . . ?
N7 N6 C23 N5 -0.6(9) . . . . ?
N7 N6 C23 C30 176.5(7) . . . . ?
N7 C24 C25 N4 1.0(11) . . . . ?
N7 C24 C25 C26 -177.7(8) . . . . ?
C1 N1 C5 C4 1.4(11) . . . . ?
C1 N1 C5 C6 -178.2(7) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C3 C4 C5 N1 -0.9(13) . . . . ?
C3 C4 C5 C6 178.7(8) . . . . ?
C4 C5 C6 C7 -2.6(14) . . . . ?
C4 C5 C6 C10 -178.6(8) . . . . ?
C5 N1 C1 C2 -1.6(12) . . . . ?
C5 C6 C7 F1 3.9(13) . . . . ?
C5 C6 C7 N2 -176.4(8) . . . . ?
C5 C6 C10 Ir1 -2.4(9) . . . . ?
C5 C6 C10 C9 177.0(7) . . . . ?
C7 N2 C8 F2 177.5(7) . . . . ?
C7 N2 C8 C9 -1.4(14) . . . . ?
C7 C6 C10 Ir1 -178.8(6) . . . . ?
C7 C6 C10 C9 0.6(11) . . . . ?
C8 N2 C7 F1 -179.6(7) . . . . ?
C8 N2 C7 C6 0.7(13) . . . . ?
C8 C9 C10 Ir1 178.1(6) . . . . ?
C8 C9 C10 C6 -1.1(11) . . . . ?
C10 C6 C7 F1 179.9(7) . . . . ?
C10 C6 C7 N2 -0.4(13) . . . . ?
C11 C12 C13 F3 -179.0(6) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C11 C16 C17 N3 -2.8(8) . . . . ?
C11 C16 C17 C18 177.7(6) . . . . ?
C12 C11 C16 C15 -0.2(9) . . . . ?
C12 C11 C16 C17 -179.5(6) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C13 C14 C15 F4 -179.5(6) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
C14 C15 C16 C11 -0.4(10) . . . . ?
C14 C15 C16 C17 178.9(7) . . . . ?
C15 C16 C17 N3 177.9(6) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C11 C12 C13 0.7(10) . . . . ?
C16 C17 C18 C19 179.0(7) . . . . ?
C17 N3 C21 C20 0.3(10) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C17 C18 C19 C22 -177.7(6) . . . . ?
C18 C19 C20 C21 0.2(10) . . . . ?
C19 C20 C21 N3 -0.5(10) . . . . ?
C21 N3 C17 C16 -179.4(6) . . . . ?
C21 N3 C17 C18 0.2(9) . . . . ?
C22 C19 C20 C21 178.1(7) . . . . ?
C23 N5 C24 N7 -0.2(9) . . . . ?
C23 N5 C24 C25 179.9(8) . . . . ?
C23 N6 N7 Ir1 179.2(6) . . . . ?
C23 N6 N7 C24 0.4(8) . . . . ?
C24 N5 C23 N6 0.5(10) . . . . ?
C24 N5 C23 C30 -176.6(8) . . . . ?
C24 C25 C26 C27 179.8(8) . . . . ?
C25 N4 C29 C28 1.3(12) . . . . ?
C25 C26 C27 C28 -0.1(14) . . . . ?
C26 C27 C28 C29 -0.3(13) . . . . ?
C27 C28 C29 N4 -0.3(13) . . . . ?
C29 N4 C25 C24 179.5(7) . . . . ?
C29 N4 C25 C26 -1.7(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 162 electrons were 
found in a volume of 976Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.755 487.9 81.4 '4 CH3OH'
2 0.500 0.000 -0.192 487.9 81.4 '4 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.638
