# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2073344'
loop_
_audit_author_name
_audit_author_address
ZhangHao
;JiLinUniversity
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H60 F4 Ir N7'
_chemical_formula_sum            'C53 H60 F4 Ir N7'
_chemical_formula_weight         1063.28
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0004(17)
_cell_length_b                   27.109(3)
_cell_length_c                   10.5807(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.688(4)
_cell_angle_gamma                90
_cell_volume                     4806.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            122072
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.558
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      99.82
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13476
_reflns_number_total             15167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.024
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         15167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.446
_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)+30.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1104
_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 Ternary CH refined with riding coordinates:
 C40(H40), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C39(H39A,H39B), C49(H49A,H49B), C53(H53A,H53B), C3(H3A,H3B),
 C5(H5A,H5B), C6(H6A,H6B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C5BA(H5BA), C1AA(H1AA), C9AA(H9AA), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C38(H38), C41(H41), C43(H43), C45(H45), C1(H1), C8(H8)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_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 0.24424(2) 0.48079(2) 0.52670(2) 0.01047(4) Uani 1 1 d . . . . .
N1BA N 0.0906(2) 0.51915(16) 0.1140(4) 0.0200(7) Uani 1 1 d . . . . .
F3BA F 0.44903(17) 0.61574(11) 0.3893(3) 0.0254(6) Uani 1 1 d . . . . .
F4BA F 0.01390(18) 0.57364(12) 0.1960(3) 0.0276(7) Uani 1 1 d . . . . .
C5BA C 0.3617(3) 0.55590(16) 0.4474(4) 0.0149(8) Uani 1 1 d . . . . .
H5BA H 0.385356 0.531135 0.402525 0.018 Uiso 1 1 calc R . . . .
C6BA C 0.1957(2) 0.47611(16) 0.2517(4) 0.0140(7) Uani 1 1 d . . . . .
N8BA N 0.1843(2) 0.52270(13) 0.6396(3) 0.0126(6) Uani 1 1 d . . . . .
F9BA F 0.16565(19) 0.46576(12) 0.0269(3) 0.0275(7) Uani 1 1 d . . . . .
C1AA C 0.3727(3) 0.42160(16) 0.4351(4) 0.0153(8) Uani 1 1 d . . . . .
H1AA H 0.397896 0.422757 0.522276 0.018 Uiso 1 1 calc R . . . .
N2AA N 0.1975(2) 0.41103(13) 0.5828(4) 0.0134(7) Uani 1 1 d . . . . .
N3AA N 0.3026(2) 0.44492(13) 0.4006(3) 0.0121(6) Uani 1 1 d . . . . .
C4AA C 0.2030(2) 0.57205(15) 0.6480(4) 0.0131(7) Uani 1 1 d . . . . .
N5AA N 0.3087(2) 0.44185(14) 0.6912(4) 0.0143(7) Uani 1 1 d . . . . .
C6AA C 0.2989(2) 0.54487(15) 0.5139(4) 0.0112(7) Uani 1 1 d . . . . .
C7AA C 0.2672(3) 0.58445(15) 0.5777(4) 0.0137(7) Uani 1 1 d . . . . .
C8AA C 0.2180(3) 0.34528(16) 0.8399(4) 0.0141(7) Uani 1 1 d . . . . .
C9AA C 0.1114(3) 0.53293(16) 0.3421(4) 0.0164(8) Uani 1 1 d . . . . .
H9AA H 0.094267 0.549532 0.411756 0.020 Uiso 1 1 calc R . . . .
N0BA N 0.2678(2) 0.36133(14) 0.7550(4) 0.0150(7) Uani 1 1 d . . . . .
C2BA C 0.2674(3) 0.44514(16) 0.2746(4) 0.0143(7) Uani 1 1 d . . . . .
N21 N 0.3588(3) 0.64164(16) 0.5062(4) 0.0236(9) Uani 1 1 d . . . . .
C22 C 0.3874(3) 0.60404(17) 0.4500(4) 0.0164(8) Uani 1 1 d . . . . .
C23 C 0.2533(3) 0.30426(16) 0.9084(4) 0.0152(8) Uani 1 1 d . . . . .
C24 C 0.3987(3) 0.33081(17) 0.7034(5) 0.0196(9) Uani 1 1 d . . . . .
H24 H 0.401085 0.353459 0.635633 0.024 Uiso 1 1 calc R . . . .
C25 C -0.0235(3) 0.2281(2) 1.1592(5) 0.0274(11) Uani 1 1 d . . . . .
H25A H 0.012817 0.205730 1.215535 0.033 Uiso 1 1 calc R . . . .
H25B H -0.038741 0.255124 1.213187 0.033 Uiso 1 1 calc R . . . .
C26 C 0.1285(3) 0.50551(16) 0.7047(4) 0.0160(8) Uani 1 1 d . . . . .
H26 H 0.115012 0.471489 0.697956 0.019 Uiso 1 1 calc R . . . .
C27 C 0.2151(3) 0.28234(17) 1.0015(4) 0.0172(8) Uani 1 1 d . . . . .
H27 H 0.238812 0.254943 1.049413 0.021 Uiso 1 1 calc R . . . .
C28 C 0.0900(3) 0.53515(17) 0.7808(5) 0.0182(8) Uani 1 1 d . . . . .
H28 H 0.052268 0.521376 0.827516 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3905(3) 0.26150(16) 0.9001(5) 0.0176(8) Uani 1 1 d . . . . .
H29 H 0.387422 0.237855 0.965374 0.021 Uiso 1 1 calc R . . . .
C30 C 0.2578(3) 0.40457(15) 0.6778(4) 0.0138(7) Uani 1 1 d . . . . .
C32 C 0.1424(3) 0.30078(17) 1.0236(5) 0.0185(8) Uani 1 1 d . . . . .
C34 C 0.1069(3) 0.58545(17) 0.7888(4) 0.0174(8) Uani 1 1 d . . . . .
C35 C 0.3000(3) 0.63069(17) 0.5672(5) 0.0199(9) Uani 1 1 d . . . . .
C36 C 0.3339(3) 0.4930(2) 0.8848(5) 0.0303(12) Uani 1 1 d . . . . .
H36A H 0.328936 0.523776 0.835282 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.370711 0.498059 0.965562 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.281447 0.483366 0.903063 0.045 Uiso 1 1 calc GR . . . .
C37 C 0.1498(3) 0.48757(18) 0.1339(4) 0.0175(8) Uani 1 1 d . . . . .
C38 C 0.1090(3) 0.34225(17) 0.9537(5) 0.0183(8) Uani 1 1 d . . . . .
H38 H 0.059444 0.354888 0.969620 0.022 Uiso 1 1 calc R . . . .
C39 C 0.5303(3) 0.23256(17) 0.8887(5) 0.0227(10) Uani 1 1 d . . . . .
H39A H 0.537129 0.207739 0.822805 0.027 Uiso 1 1 calc R . . . .
H39B H 0.522003 0.214646 0.966949 0.027 Uiso 1 1 calc R . . . .
C40 C 0.3661(3) 0.45256(17) 0.8077(4) 0.0174(8) Uani 1 1 d . . . . .
H40 H 0.374093 0.422012 0.861307 0.021 Uiso 1 1 calc R . . . .
C41 C 0.4595(3) 0.29721(18) 0.7411(5) 0.0209(9) Uani 1 1 d . . . . .
H41 H 0.504163 0.297059 0.697988 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1751(2) 0.49960(16) 0.3622(4) 0.0133(7) Uani 1 1 d . . . . .
C43 C 0.3015(3) 0.41877(18) 0.1844(4) 0.0204(9) Uani 1 1 d . . . . .
H43 H 0.275735 0.418064 0.097436 0.024 Uiso 1 1 calc R . . . .
C44 C 0.3342(3) 0.33018(15) 0.7683(4) 0.0144(8) Uani 1 1 d . . . . .
C45 C 0.1462(3) 0.36511(17) 0.8622(4) 0.0169(8) Uani 1 1 d . . . . .
H45 H 0.123484 0.393276 0.816658 0.020 Uiso 1 1 calc R . . . .
C47 C 0.1464(3) 0.37090(16) 0.5248(5) 0.0178(8) Uani 1 1 d . . . . .
H47 H 0.141969 0.345882 0.592689 0.021 Uiso 1 1 calc R . . . .
C48 C 0.3275(3) 0.29480(16) 0.8631(4) 0.0153(8) Uani 1 1 d . . . . .
C49 C 0.6036(3) 0.3037(2) 1.0189(6) 0.0284(11) Uani 1 1 d . . . . .
H49A H 0.605470 0.288174 1.104046 0.034 Uiso 1 1 calc R . . . .
H49B H 0.552301 0.321532 0.997701 0.034 Uiso 1 1 calc R . . . .
C52 C 0.4573(3) 0.26334(16) 0.8409(5) 0.0184(9) Uani 1 1 d . . . . .
C53 C 0.6719(3) 0.3406(2) 1.0262(6) 0.0314(12) Uani 1 1 d . . . . .
H53A H 0.674584 0.360307 1.105555 0.038 Uiso 1 1 calc R . . . .
H53B H 0.722776 0.322242 1.032036 0.038 Uiso 1 1 calc R . . . .
C1 C 0.1638(3) 0.60337(17) 0.7208(5) 0.0184(8) Uani 1 1 d . . . . .
H1 H 0.176216 0.637571 0.724114 0.022 Uiso 1 1 calc R . . . .
C2 C 0.0745(3) 0.54079(17) 0.2180(5) 0.0189(9) Uani 1 1 d . . . . .
C3 C 0.0977(3) 0.27695(19) 1.1193(5) 0.0217(9) Uani 1 1 d . . . . .
H3A H 0.083546 0.302721 1.177915 0.026 Uiso 1 1 calc R . . . .
H3B H 0.133517 0.253127 1.171484 0.026 Uiso 1 1 calc R . . . .
C4 C 0.0645(3) 0.6188(2) 0.8689(5) 0.0275(11) Uani 1 1 d . . . . .
H4A H 0.009485 0.623957 0.825665 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.092211 0.650624 0.880302 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.064291 0.603616 0.952848 0.041 Uiso 1 1 calc GR . . . .
C5 C -0.0985(4) 0.1995(3) 1.1024(6) 0.0367(14) Uani 1 1 d . . . . .
H5A H -0.082867 0.170631 1.054896 0.044 Uiso 1 1 calc R . . . .
H5B H -0.132810 0.220884 1.040258 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6067(3) 0.26344(19) 0.9195(6) 0.0269(11) Uani 1 1 d . . . . .
H6A H 0.651908 0.241171 0.950854 0.032 Uiso 1 1 calc R . . . .
H6B H 0.617314 0.278940 0.839327 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3730(3) 0.39349(19) 0.2208(5) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.4095(3) 0.39598(18) 0.3482(5) 0.0208(9) Uani 1 1 d . . . . .
H8 H 0.459328 0.380208 0.375462 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1818(4) 0.3458(2) 0.4185(6) 0.0343(13) Uani 1 1 d . . . . .
H9A H 0.179453 0.368458 0.345684 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.151132 0.315987 0.390857 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.237427 0.336950 0.450403 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.6640(4) 0.3755(2) 0.9122(7) 0.0418(16) Uani 1 1 d . . . . .
H10A H 0.654908 0.355698 0.832414 0.050 Uiso 1 1 calc R . . . .
H10B H 0.616339 0.396464 0.912344 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4108(4) 0.3646(3) 0.1258(6) 0.0378(15) Uani 1 1 d . . . . .
H11A H 0.411859 0.329545 0.148482 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.465498 0.376338 0.127129 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.379853 0.369111 0.039677 0.057 Uiso 1 1 calc GR . . . .
C12 C -0.1469(4) 0.1815(2) 1.2029(7) 0.0372(14) Uani 1 1 d . . . . .
H12A H -0.185450 0.156243 1.163715 0.045 Uiso 1 1 calc R . . . .
H12B H -0.110306 0.165671 1.274071 0.045 Uiso 1 1 calc R . . . .
C13 C 0.4458(3) 0.4680(3) 0.7735(6) 0.0343(14) Uani 1 1 d . . . . .
H13A H 0.468466 0.440429 0.731574 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.482357 0.477165 0.851666 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.437914 0.496267 0.715043 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.0214(3) 0.25003(19) 1.0590(5) 0.0229(9) Uani 1 1 d . . . . .
H14A H -0.014007 0.273419 1.004541 0.027 Uiso 1 1 calc R . . . .
H14B H 0.035418 0.223244 1.003172 0.027 Uiso 1 1 calc R . . . .
C15 C 0.0638(3) 0.3914(2) 0.4759(6) 0.0336(13) Uani 1 1 d . . . . .
H15A H 0.040117 0.403452 0.548407 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.030032 0.365364 0.431234 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.067861 0.418688 0.416546 0.050 Uiso 1 1 calc GR . . . .
C16 C -0.1917(4) 0.2225(3) 1.2565(8) 0.053(2) Uani 1 1 d . . . . .
H16A H -0.229378 0.237647 1.186989 0.080 Uiso 1 1 calc GR . . . .
H16B H -0.153821 0.247505 1.296402 0.080 Uiso 1 1 calc GR . . . .
H16C H -0.221032 0.209006 1.320840 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.7355(5) 0.4084(3) 0.9106(7) 0.0446(16) Uani 1 1 d . . . . .
H17A H 0.725459 0.430161 0.835564 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.782644 0.388076 0.906221 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.744879 0.428415 0.988837 0.067 Uiso 1 1 calc GR . . . .
F20 F 0.2714(2) 0.66996(11) 0.6246(4) 0.0349(8) 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 N8BA 2.041(3) . ?
Ir1 N2AA 2.172(4) . ?
Ir1 N3AA 2.039(4) . ?
Ir1 N5AA 2.169(4) . ?
Ir1 C6AA 1.985(4) . ?
Ir1 C30 2.599(4) . ?
Ir1 C42 1.995(4) . ?
N1BA C37 1.311(6) . ?
N1BA C2 1.316(6) . ?
F3BA C22 1.356(5) . ?
F4BA C2 1.351(5) . ?
C5BA C6AA 1.406(6) . ?
C5BA C22 1.375(6) . ?
C6BA C2BA 1.466(6) . ?
C6BA C37 1.390(6) . ?
C6BA C42 1.426(6) . ?
N8BA C4AA 1.375(5) . ?
N8BA C26 1.346(5) . ?
F9BA C37 1.344(5) . ?
C1AA N3AA 1.344(5) . ?
C1AA C8 1.383(6) . ?
N2AA C30 1.321(6) . ?
N2AA C47 1.461(6) . ?
N3AA C2BA 1.366(5) . ?
C4AA C7AA 1.459(6) . ?
C4AA C1 1.390(6) . ?
N5AA C30 1.323(6) . ?
N5AA C40 1.466(6) . ?
C6AA C7AA 1.421(6) . ?
C7AA C35 1.384(6) . ?
C8AA N0BA 1.403(5) . ?
C8AA C23 1.406(6) . ?
C8AA C45 1.390(6) . ?
C9AA C42 1.399(6) . ?
C9AA C2 1.374(7) . ?
N0BA C30 1.423(5) . ?
N0BA C44 1.398(5) . ?
C2BA C43 1.395(6) . ?
N21 C22 1.313(6) . ?
N21 C35 1.313(6) . ?
C23 C27 1.401(6) . ?
C23 C48 1.445(6) . ?
C24 C41 1.384(6) . ?
C24 C44 1.388(6) . ?
C25 C5 1.526(8) . ?
C25 C14 1.528(7) . ?
C26 C28 1.377(6) . ?
C27 C32 1.389(6) . ?
C28 C34 1.393(7) . ?
C29 C48 1.405(6) . ?
C29 C52 1.386(6) . ?
C32 C38 1.412(6) . ?
C32 C3 1.510(6) . ?
C34 C1 1.387(7) . ?
C34 C4 1.503(6) . ?
C35 F20 1.355(5) . ?
C36 C40 1.522(7) . ?
C38 C45 1.388(6) . ?
C39 C52 1.511(6) . ?
C39 C6 1.533(7) . ?
C40 C13 1.519(7) . ?
C41 C52 1.404(7) . ?
C43 C7 1.392(7) . ?
C44 C48 1.407(6) . ?
C47 C9 1.522(7) . ?
C47 C15 1.519(7) . ?
C49 C53 1.525(8) . ?
C49 C6 1.522(8) . ?
C53 C10 1.520(9) . ?
C3 C14 1.530(7) . ?
C5 C12 1.529(8) . ?
C7 C8 1.388(7) . ?
C7 C11 1.502(7) . ?
C10 C17 1.512(9) . ?
C12 C16 1.512(10) . ?

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
N8BA Ir1 N2AA 94.77(14) . . ?
N8BA Ir1 N5AA 92.06(14) . . ?
N8BA Ir1 C30 94.81(14) . . ?
N2AA Ir1 C30 30.50(13) . . ?
N3AA Ir1 N8BA 173.98(14) . . ?
N3AA Ir1 N2AA 90.24(14) . . ?
N3AA Ir1 N5AA 93.29(14) . . ?
N3AA Ir1 C30 91.21(14) . . ?
N5AA Ir1 N2AA 61.04(14) . . ?
N5AA Ir1 C30 30.56(14) . . ?
C6AA Ir1 N8BA 80.70(15) . . ?
C6AA Ir1 N2AA 167.76(15) . . ?
C6AA Ir1 N3AA 95.04(16) . . ?
C6AA Ir1 N5AA 107.53(15) . . ?
C6AA Ir1 C30 138.03(15) . . ?
C6AA Ir1 C42 86.04(16) . . ?
C42 Ir1 N8BA 95.10(16) . . ?
C42 Ir1 N2AA 105.77(15) . . ?
C42 Ir1 N3AA 80.29(16) . . ?
C42 Ir1 N5AA 165.55(16) . . ?
C42 Ir1 C30 135.87(16) . . ?
C37 N1BA C2 114.8(4) . . ?
C22 C5BA C6AA 117.2(4) . . ?
C37 C6BA C2BA 127.0(4) . . ?
C37 C6BA C42 117.2(4) . . ?
C42 C6BA C2BA 115.6(4) . . ?
C4AA N8BA Ir1 116.5(3) . . ?
C26 N8BA Ir1 124.8(3) . . ?
C26 N8BA C4AA 118.6(4) . . ?
N3AA C1AA C8 122.3(4) . . ?
C30 N2AA Ir1 92.9(3) . . ?
C30 N2AA C47 123.4(4) . . ?
C47 N2AA Ir1 138.8(3) . . ?
C1AA N3AA Ir1 123.6(3) . . ?
C1AA N3AA C2BA 119.4(4) . . ?
C2BA N3AA Ir1 117.0(3) . . ?
N8BA C4AA C7AA 112.1(4) . . ?
N8BA C4AA C1 120.2(4) . . ?
C1 C4AA C7AA 127.7(4) . . ?
C30 N5AA Ir1 93.0(3) . . ?
C30 N5AA C40 124.9(4) . . ?
C40 N5AA Ir1 138.9(3) . . ?
C5BA C6AA Ir1 128.6(3) . . ?
C5BA C6AA C7AA 117.2(4) . . ?
C7AA C6AA Ir1 114.1(3) . . ?
C6AA C7AA C4AA 116.4(4) . . ?
C35 C7AA C4AA 126.5(4) . . ?
C35 C7AA C6AA 117.1(4) . . ?
N0BA C8AA C23 108.9(4) . . ?
C45 C8AA N0BA 129.1(4) . . ?
C45 C8AA C23 121.9(4) . . ?
C2 C9AA C42 117.6(4) . . ?
C8AA N0BA C30 126.6(4) . . ?
C44 N0BA C8AA 108.2(3) . . ?
C44 N0BA C30 124.9(4) . . ?
N3AA C2BA C6BA 112.3(4) . . ?
N3AA C2BA C43 120.1(4) . . ?
C43 C2BA C6BA 127.6(4) . . ?
C35 N21 C22 114.7(4) . . ?
F3BA C22 C5BA 118.7(4) . . ?
N21 C22 F3BA 114.0(4) . . ?
N21 C22 C5BA 127.3(4) . . ?
C8AA C23 C48 106.9(4) . . ?
C27 C23 C8AA 119.3(4) . . ?
C27 C23 C48 133.8(4) . . ?
C41 C24 C44 117.5(4) . . ?
C5 C25 C14 114.0(5) . . ?
N8BA C26 C28 122.8(4) . . ?
C32 C27 C23 119.8(4) . . ?
C26 C28 C34 119.6(4) . . ?
C52 C29 C48 119.6(4) . . ?
N2AA C30 Ir1 56.6(2) . . ?
N2AA C30 N5AA 113.0(4) . . ?
N2AA C30 N0BA 123.3(4) . . ?
N5AA C30 Ir1 56.5(2) . . ?
N5AA C30 N0BA 123.7(4) . . ?
N0BA C30 Ir1 176.4(3) . . ?
C27 C32 C38 119.3(4) . . ?
C27 C32 C3 121.5(4) . . ?
C38 C32 C3 119.2(4) . . ?
C28 C34 C4 120.7(4) . . ?
C1 C34 C28 117.8(4) . . ?
C1 C34 C4 121.6(4) . . ?
N21 C35 C7AA 126.5(4) . . ?
N21 C35 F20 113.7(4) . . ?
F20 C35 C7AA 119.8(4) . . ?
N1BA C37 C6BA 126.1(4) . . ?
N1BA C37 F9BA 114.2(4) . . ?
F9BA C37 C6BA 119.7(4) . . ?
C45 C38 C32 122.0(4) . . ?
C52 C39 C6 112.9(4) . . ?
N5AA C40 C36 110.2(4) . . ?
N5AA C40 C13 110.3(4) . . ?
C13 C40 C36 110.1(4) . . ?
C24 C41 C52 122.3(4) . . ?
C6BA C42 Ir1 114.2(3) . . ?
C9AA C42 Ir1 128.7(3) . . ?
C9AA C42 C6BA 117.0(4) . . ?
C7 C43 C2BA 120.5(4) . . ?
N0BA C44 C48 108.8(4) . . ?
C24 C44 N0BA 129.4(4) . . ?
C24 C44 C48 121.8(4) . . ?
C38 C45 C8AA 117.6(4) . . ?
N2AA C47 C9 111.2(4) . . ?
N2AA C47 C15 108.7(4) . . ?
C15 C47 C9 111.7(5) . . ?
C29 C48 C23 133.5(4) . . ?
C29 C48 C44 119.1(4) . . ?
C44 C48 C23 107.2(4) . . ?
C6 C49 C53 113.0(5) . . ?
C29 C52 C39 121.2(4) . . ?
C29 C52 C41 119.4(4) . . ?
C41 C52 C39 119.3(4) . . ?
C10 C53 C49 113.7(5) . . ?
C34 C1 C4AA 121.0(4) . . ?
N1BA C2 F4BA 114.2(4) . . ?
N1BA C2 C9AA 127.2(4) . . ?
F4BA C2 C9AA 118.6(4) . . ?
C32 C3 C14 114.3(4) . . ?
C25 C5 C12 113.5(5) . . ?
C49 C6 C39 114.3(4) . . ?
C43 C7 C11 121.6(5) . . ?
C8 C7 C43 118.1(4) . . ?
C8 C7 C11 120.2(5) . . ?
C1AA C8 C7 119.5(4) . . ?
C17 C10 C53 114.3(5) . . ?
C16 C12 C5 113.0(6) . . ?
C25 C14 C3 112.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
