# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1894673'
loop_
_audit_author_name
_audit_author_address
'Liang He'
;Sun Yat-sen University
China
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2017-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H33 Ir N5, F6 P'
_chemical_formula_sum            'C47 H32 F6 Ir N5 P'
_chemical_formula_weight         1003.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.4372(13)
_cell_length_b                   15.3865(16)
_cell_length_c                   24.393(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.838(3)
_cell_angle_gamma                90.00
_cell_volume                     4551.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21205
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      6.09
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.043484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1476
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38566
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4584
_reflns_number_total             10339
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10339
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2840
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Rigid bond restraints
 C17, C18, C26, C27, C1, C2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C39(H39), C40(H40), C44(H44), C46(H46), C47(H47), C48(H48)
4.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.39869(3) 0.65333(2) 0.298569(13) 0.07275(12) Uani 1 d . . . .
N1 N 0.5067(7) 0.6289(5) 0.3765(3) 0.080(2) Uani 1 d . . . .
N2 N 0.3005(6) 0.6599(5) 0.2151(3) 0.079(2) Uani 1 d . . . .
N3 N 0.2461(6) 0.6970(6) 0.3171(3) 0.093(3) Uani 1 d . . . .
N4 N 0.4298(6) 0.7876(5) 0.3266(3) 0.073(2) Uani 1 d . . . .
N5 N 0.3058(7) 0.9488(6) 0.4115(3) 0.094(3) Uani 1 d . . . .
C1 C 0.4784(8) 0.6259(6) 0.4285(4) 0.078(3) Uani 1 d . . . U
C10 C 0.6320(8) 0.6260(6) 0.3174(4) 0.084(3) Uani 1 d . . . .
C2 C 0.3723(10) 0.6252(6) 0.4335(4) 0.097(3) Uani 1 d . . . U
H2 H 0.3170 0.6273 0.4009 0.116 Uiso 1 calc . . R .
C3 C 0.3415(13) 0.6215(7) 0.4850(5) 0.126(5) Uani 1 d . . . .
H3 H 0.2681 0.6246 0.4876 0.151 Uiso 1 calc . . R .
C4 C 0.4302(12) 0.6127(8) 0.5342(5) 0.121(5) Uani 1 d . . . .
H4 H 0.4145 0.6070 0.5696 0.145 Uiso 1 calc . . R .
C5 C 0.5344(12) 0.6128(8) 0.5288(5) 0.118(5) Uani 1 d . . . .
H5 H 0.5895 0.6107 0.5616 0.141 Uiso 1 calc . . R .
C6 C 0.5674(10) 0.6156(6) 0.4777(4) 0.093(3) Uani 1 d . . . .
C7 C 0.6771(10) 0.6160(7) 0.4737(4) 0.102(4) Uani 1 d . . . .
H7 H 0.7340 0.6160 0.5057 0.122 Uiso 1 calc . . R .
C8 C 0.6983(10) 0.6164(6) 0.4213(4) 0.102(4) Uani 1 d . . . .
H8 H 0.7706 0.6117 0.4172 0.122 Uiso 1 calc . . R .
C9 C 0.6124(9) 0.6237(6) 0.3734(4) 0.086(3) Uani 1 d . . . .
C11 C 0.7367(9) 0.6142(7) 0.3034(5) 0.103(4) Uani 1 d . . . .
H11 H 0.7995 0.6098 0.3322 0.124 Uiso 1 calc . . R .
C12 C 0.7471(10) 0.6092(8) 0.2495(5) 0.121(4) Uani 1 d . . . .
H12 H 0.8162 0.6000 0.2419 0.145 Uiso 1 calc . . R .
C13 C 0.6592(9) 0.6175(8) 0.2072(5) 0.122(4) Uani 1 d . . . .
H13 H 0.6674 0.6163 0.1703 0.147 Uiso 1 calc . . R .
C14 C 0.5529(8) 0.6283(7) 0.2186(4) 0.094(3) Uani 1 d . . . .
H14 H 0.4921 0.6334 0.1888 0.113 Uiso 1 calc . . R .
C15 C 0.5373(8) 0.6315(5) 0.2743(4) 0.077(3) Uani 1 d . . . .
C16 C 0.2791(8) 0.7379(6) 0.1829(4) 0.083(3) Uani 1 d . . . .
C17 C 0.3328(10) 0.8121(6) 0.1980(4) 0.095(4) Uani 1 d . . . U
H17 H 0.3909 0.8141 0.2294 0.114 Uiso 1 calc . . R .
C18 C 0.3023(10) 0.8837(8) 0.1674(4) 0.109(4) Uani 1 d . . . U
H18 H 0.3396 0.9351 0.1790 0.130 Uiso 1 calc . . R .
C19 C 0.2222(11) 0.8855(8) 0.1216(5) 0.125(5) Uani 1 d . . . .
H19 H 0.2015 0.9377 0.1030 0.150 Uiso 1 calc . . R .
C20 C 0.1708(12) 0.8104(10) 0.1023(5) 0.136(5) Uani 1 d . . . .
H20 H 0.1173 0.8110 0.0689 0.163 Uiso 1 calc . . R .
C21 C 0.1967(10) 0.7304(7) 0.1319(4) 0.108(4) Uani 1 d . . . .
C22 C 0.1473(11) 0.6547(8) 0.1132(5) 0.127(5) Uani 1 d . . . .
H22 H 0.0929 0.6530 0.0802 0.152 Uiso 1 calc . . R .
C23 C 0.1797(9) 0.5772(8) 0.1447(4) 0.105(4) Uani 1 d . . . .
H23 H 0.1529 0.5234 0.1306 0.126 Uiso 1 calc . . R .
C24 C 0.2525(7) 0.5840(7) 0.1972(4) 0.082(3) Uani 1 d . . . .
C25 C 0.2877(7) 0.5080(6) 0.2335(3) 0.076(3) Uani 1 d . . . .
C26 C 0.2502(8) 0.4245(6) 0.2186(4) 0.083(3) Uani 1 d . . . U
H26 H 0.2000 0.4144 0.1848 0.100 Uiso 1 calc . . R .
C27 C 0.2890(10) 0.3553(7) 0.2554(5) 0.104(4) Uani 1 d . . . U
H27 H 0.2632 0.2992 0.2462 0.125 Uiso 1 calc . . R .
C28 C 0.3663(10) 0.3701(6) 0.3058(4) 0.094(3) Uani 1 d . . . .
H28 H 0.3974 0.3249 0.3294 0.112 Uiso 1 calc . . R .
C29 C 0.3946(8) 0.4591(7) 0.3189(4) 0.096(3) Uani 1 d . . . .
H29 H 0.4399 0.4712 0.3538 0.115 Uiso 1 calc . . R .
C30 C 0.3600(8) 0.5272(7) 0.2840(4) 0.086(3) Uani 1 d . . . .
C31 C 0.1486(10) 0.6521(8) 0.2995(5) 0.123(4) Uani 1 d . . . .
H31 H 0.1510 0.5933 0.2911 0.147 Uiso 1 calc . . R .
C32 C 0.0502(12) 0.6912(12) 0.2942(7) 0.173(7) Uani 1 d . . . .
H32 H -0.0132 0.6572 0.2868 0.208 Uiso 1 calc . . R .
C33 C 0.0395(11) 0.7856(12) 0.2997(7) 0.190(7) Uani 1 d . . . .
H33 H -0.0282 0.8141 0.2918 0.228 Uiso 1 calc . . R .
C34 C 0.1424(11) 0.8300(10) 0.3183(7) 0.160(7) Uani 1 d . . . .
H34 H 0.1433 0.8896 0.3245 0.192 Uiso 1 calc . . R .
C35 C 0.2408(8) 0.7838(8) 0.3272(4) 0.103(4) Uani 1 d . . . .
C36 C 0.3491(8) 0.8267(6) 0.3480(4) 0.082(3) Uani 1 d . . . .
C37 C 0.3703(8) 0.9017(7) 0.3796(4) 0.083(3) Uani 1 d . . . .
C38 C 0.4738(8) 0.9412(6) 0.3854(3) 0.078(3) Uani 1 d . . . .
C39 C 0.5542(8) 0.9066(6) 0.3631(4) 0.075(3) Uani 1 d . . . .
H39 H 0.6227 0.9328 0.3660 0.090 Uiso 1 calc . . R .
C40 C 0.5245(8) 0.8266(6) 0.3349(3) 0.075(3) Uani 1 d . . . .
H40 H 0.5791 0.7990 0.3208 0.090 Uiso 1 calc . . R .
C41 C 0.2179(10) 0.9137(10) 0.4351(6) 0.139(5) Uani 1 d . . . .
H41A H 0.2172 0.9428 0.4698 0.209 Uiso 1 calc . . GR .
H41B H 0.2297 0.8527 0.4419 0.209 Uiso 1 calc . . GR .
H41C H 0.1485 0.9225 0.4091 0.209 Uiso 1 calc . . GR .
C42 C 0.3658(10) 1.0221(6) 0.4342(4) 0.103(4) Uani 1 d . . . .
C43 C 0.4704(9) 1.0227(6) 0.4185(4) 0.089(3) Uani 1 d . . . .
C44 C 0.5430(11) 1.0892(7) 0.4377(4) 0.113(4) Uani 1 d . . . .
H44 H 0.6119 1.0922 0.4289 0.136 Uiso 1 calc . . R .
C46 C 0.5081(14) 1.1503(7) 0.4703(5) 0.130(6) Uani 1 d . . . .
H46 H 0.5559 1.1959 0.4835 0.155 Uiso 1 calc . . R .
C47 C 0.4088(15) 1.1498(9) 0.4851(6) 0.138(6) Uani 1 d . . . .
H47 H 0.3918 1.1935 0.5081 0.165 Uiso 1 calc . . R .
C48 C 0.3363(12) 1.0875(8) 0.4669(5) 0.122(5) Uani 1 d . . . .
H48 H 0.2674 1.0877 0.4758 0.146 Uiso 1 calc . . R .
P1 P 0.0787(3) 0.3158(3) 0.05518(14) 0.1338(14) Uani 1 d . . . .
F1 F 0.0384(13) 0.3839(9) 0.0080(5) 0.280(7) Uani 1 d . . . .
F2 F -0.0467(9) 0.2877(9) 0.0345(5) 0.249(6) Uani 1 d . . . .
F3 F 0.1017(10) 0.2430(9) 0.0142(4) 0.304(6) Uani 1 d . . . .
F4 F 0.1975(9) 0.3317(9) 0.0754(6) 0.268(7) Uani 1 d . . . .
F5 F 0.0898(12) 0.2464(7) 0.0985(5) 0.268(6) Uani 1 d . . . .
F6 F 0.0467(7) 0.3775(6) 0.0989(4) 0.166(3) Uani 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 2.103(7) . ?
Ir1 N2 2.132(7) . ?
Ir1 N3 2.153(9) . ?
Ir1 N4 2.183(7) . ?
Ir1 C15 1.972(11) . ?
Ir1 C30 2.011(10) . ?
N1 C1 1.391(12) . ?
N1 C9 1.335(13) . ?
N2 C16 1.425(12) . ?
N2 C24 1.341(11) . ?
N3 C31 1.379(13) . ?
N3 C35 1.363(14) . ?
N4 C36 1.370(12) . ?
N4 C40 1.297(11) . ?
N5 C37 1.432(13) . ?
N5 C41 1.448(16) . ?
N5 C42 1.398(13) . ?
C1 C2 1.352(15) . ?
C1 C6 1.449(13) . ?
C10 C9 1.440(15) . ?
C10 C11 1.429(15) . ?
C10 C15 1.397(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.445(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.333(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(16) . ?
C6 C7 1.388(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.401(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.351(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.332(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.419(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.414(14) . ?
C16 C17 1.333(13) . ?
C16 C21 1.431(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.336(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.321(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.428(17) . ?
C21 C22 1.348(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.426(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(12) . ?
C24 C25 1.474(13) . ?
C25 C26 1.387(12) . ?
C25 C30 1.386(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.408(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.432(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.358(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.343(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.47(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.433(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(17) . ?
C35 C36 1.483(14) . ?
C36 C37 1.381(13) . ?
C37 C38 1.402(13) . ?
C38 C39 1.349(13) . ?
C38 C43 1.497(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.419(12) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.435(16) . ?
C42 C48 1.384(16) . ?
C43 C44 1.375(14) . ?
C44 H44 0.9300 . ?
C44 C46 1.365(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.323(19) . ?
C48 H48 0.9300 . ?
P1 F1 1.554(12) . ?
P1 F2 1.588(11) . ?
P1 F3 1.568(12) . ?
P1 F4 1.470(11) . ?
P1 F5 1.488(11) . ?
P1 F6 1.545(9) . ?

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 170.8(3) . . ?
N1 Ir1 N3 106.4(3) . . ?
N1 Ir1 N4 81.6(2) . . ?
N2 Ir1 N3 80.8(3) . . ?
N2 Ir1 N4 106.1(3) . . ?
N3 Ir1 N4 75.1(3) . . ?
C15 Ir1 N1 79.4(3) . . ?
C15 Ir1 N2 94.3(3) . . ?
C15 Ir1 N3 170.4(3) . . ?
C15 Ir1 N4 98.6(3) . . ?
C15 Ir1 C30 88.5(4) . . ?
C30 Ir1 N1 93.8(3) . . ?
C30 Ir1 N2 79.3(3) . . ?
C30 Ir1 N3 98.7(4) . . ?
C30 Ir1 N4 170.6(3) . . ?
C1 N1 Ir1 126.1(7) . . ?
C9 N1 Ir1 113.5(6) . . ?
C9 N1 C1 120.1(8) . . ?
C16 N2 Ir1 124.3(6) . . ?
C24 N2 Ir1 112.9(6) . . ?
C24 N2 C16 122.6(7) . . ?
C31 N3 Ir1 122.3(8) . . ?
C35 N3 Ir1 115.1(6) . . ?
C35 N3 C31 118.2(9) . . ?
C36 N4 Ir1 116.2(6) . . ?
C40 N4 Ir1 125.4(6) . . ?
C40 N4 C36 117.0(8) . . ?
C37 N5 C41 126.2(10) . . ?
C42 N5 C37 108.0(9) . . ?
C42 N5 C41 121.9(9) . . ?
N1 C1 C6 117.2(9) . . ?
C2 C1 N1 122.3(8) . . ?
C2 C1 C6 120.4(9) . . ?
C11 C10 C9 125.4(9) . . ?
C15 C10 C9 115.1(9) . . ?
C15 C10 C11 119.2(10) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.5(10) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 121.9 . . ?
C2 C3 C4 116.2(14) . . ?
C4 C3 H3 121.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(12) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 117.5 . . ?
C4 C5 C6 125.0(11) . . ?
C6 C5 H5 117.5 . . ?
C5 C6 C1 114.9(11) . . ?
C7 C6 C1 121.6(9) . . ?
C7 C6 C5 123.3(10) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(9) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
N1 C9 C10 115.3(8) . . ?
N1 C9 C8 122.4(10) . . ?
C8 C9 C10 122.3(11) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(9) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(12) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(11) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(9) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 Ir1 115.5(8) . . ?
C10 C15 C14 116.6(10) . . ?
C14 C15 Ir1 127.6(7) . . ?
N2 C16 C21 114.9(8) . . ?
C17 C16 N2 123.3(8) . . ?
C17 C16 C21 121.8(9) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(10) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.8(12) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(12) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(11) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 114.1(10) . . ?
C22 C21 C16 123.3(10) . . ?
C22 C21 C20 122.6(10) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(10) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(10) . . ?
C24 C23 H23 120.7 . . ?
N2 C24 C23 120.9(9) . . ?
N2 C24 C25 116.4(7) . . ?
C23 C24 C25 122.5(9) . . ?
C26 C25 C24 122.6(7) . . ?
C30 C25 C24 114.3(8) . . ?
C30 C25 C26 123.0(9) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(8) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(9) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 122.0 . . ?
C27 C28 C29 116.0(9) . . ?
C29 C28 H28 122.0 . . ?
C28 C29 H29 117.6 . . ?
C30 C29 C28 124.8(9) . . ?
C30 C29 H29 117.6 . . ?
C25 C30 Ir1 116.5(7) . . ?
C29 C30 Ir1 127.1(7) . . ?
C29 C30 C25 116.4(9) . . ?
N3 C31 H31 119.2 . . ?
C32 C31 N3 121.7(12) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(14) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 123.0 . . ?
C34 C33 C32 114.1(13) . . ?
C34 C33 H33 123.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(14) . . ?
C35 C34 H34 120.0 . . ?
N3 C35 C34 123.3(10) . . ?
N3 C35 C36 114.9(9) . . ?
C34 C35 C36 121.8(11) . . ?
N4 C36 C35 111.1(8) . . ?
N4 C36 C37 121.0(9) . . ?
C37 C36 C35 127.5(10) . . ?
C36 C37 N5 131.7(9) . . ?
C36 C37 C38 118.4(9) . . ?
C38 C37 N5 109.8(8) . . ?
C37 C38 C43 106.4(9) . . ?
C39 C38 C37 122.3(9) . . ?
C39 C38 C43 131.3(9) . . ?
C38 C39 H39 123.2 . . ?
C38 C39 C40 113.6(9) . . ?
C40 C39 H39 123.2 . . ?
N4 C40 C39 127.4(9) . . ?
N4 C40 H40 116.3 . . ?
C39 C40 H40 116.3 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 109.6(9) . . ?
C48 C42 N5 129.0(13) . . ?
C48 C42 C43 121.4(11) . . ?
C42 C43 C38 105.9(8) . . ?
C44 C43 C38 135.3(11) . . ?
C44 C43 C42 118.7(10) . . ?
C43 C44 H44 121.9 . . ?
C46 C44 C43 116.1(13) . . ?
C46 C44 H44 121.9 . . ?
C44 C46 H46 117.4 . . ?
C47 C46 C44 125.1(13) . . ?
C47 C46 H46 117.4 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(13) . . ?
C48 C47 H47 119.8 . . ?
C42 C48 H48 120.9 . . ?
C47 C48 C42 118.2(15) . . ?
C47 C48 H48 120.9 . . ?
F1 P1 F2 79.4(8) . . ?
F1 P1 F3 94.8(7) . . ?
F3 P1 F2 84.8(7) . . ?
F4 P1 F1 105.7(9) . . ?
F4 P1 F2 173.8(8) . . ?
F4 P1 F3 91.1(8) . . ?
F4 P1 F5 87.4(8) . . ?
F4 P1 F6 93.5(7) . . ?
F5 P1 F1 166.8(9) . . ?
F5 P1 F2 87.7(8) . . ?
F5 P1 F3 86.5(7) . . ?
F5 P1 F6 87.0(6) . . ?
F6 P1 F1 90.4(7) . . ?
F6 P1 F2 90.0(6) . . ?
F6 P1 F3 171.9(8) . . ?

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 10.7(12) . . . . ?
Ir1 N1 C1 C6 -174.6(6) . . . . ?
Ir1 N1 C9 C10 -6.7(10) . . . . ?
Ir1 N1 C9 C8 173.6(7) . . . . ?
Ir1 N2 C16 C17 11.6(14) . . . . ?
Ir1 N2 C16 C21 -169.9(8) . . . . ?
Ir1 N2 C24 C23 176.1(8) . . . . ?
Ir1 N2 C24 C25 -8.7(11) . . . . ?
Ir1 N3 C31 C32 -157.6(12) . . . . ?
Ir1 N3 C35 C34 154.1(12) . . . . ?
Ir1 N3 C35 C36 -25.2(11) . . . . ?
Ir1 N4 C36 C35 -23.0(10) . . . . ?
Ir1 N4 C36 C37 163.4(7) . . . . ?
Ir1 N4 C40 C39 -166.6(7) . . . . ?
N1 Ir1 N2 C16 -136.2(18) . . . . ?
N1 Ir1 N2 C24 49(2) . . . . ?
N1 Ir1 N3 C31 -118.0(8) . . . . ?
N1 Ir1 N3 C35 85.9(7) . . . . ?
N1 Ir1 N4 C36 -101.3(6) . . . . ?
N1 Ir1 N4 C40 64.3(7) . . . . ?
N1 Ir1 C15 C10 -9.6(6) . . . . ?
N1 Ir1 C15 C14 176.3(8) . . . . ?
N1 Ir1 C30 C25 -178.6(8) . . . . ?
N1 Ir1 C30 C29 3.3(11) . . . . ?
N1 C1 C2 C3 179.4(9) . . . . ?
N1 C1 C6 C5 -179.8(8) . . . . ?
N1 C1 C6 C7 5.2(13) . . . . ?
N2 Ir1 N1 C1 -130.4(18) . . . . ?
N2 Ir1 N1 C9 56(2) . . . . ?
N2 Ir1 N3 C31 56.1(8) . . . . ?
N2 Ir1 N3 C35 -99.9(7) . . . . ?
N2 Ir1 N4 C36 83.9(6) . . . . ?
N2 Ir1 N4 C40 -110.5(7) . . . . ?
N2 Ir1 C15 C10 177.1(6) . . . . ?
N2 Ir1 C15 C14 3.1(8) . . . . ?
N2 Ir1 C30 C25 -4.7(8) . . . . ?
N2 Ir1 C30 C29 177.1(11) . . . . ?
N2 C16 C17 C18 -175.4(11) . . . . ?
N2 C16 C21 C20 175.8(11) . . . . ?
N2 C16 C21 C22 -4.1(18) . . . . ?
N2 C24 C25 C26 -175.9(9) . . . . ?
N2 C24 C25 C30 5.0(13) . . . . ?
N3 Ir1 N1 C1 10.8(7) . . . . ?
N3 Ir1 N1 C9 -163.1(6) . . . . ?
N3 Ir1 N2 C16 81.3(8) . . . . ?
N3 Ir1 N2 C24 -93.3(7) . . . . ?
N3 Ir1 N4 C36 8.3(6) . . . . ?
N3 Ir1 N4 C40 173.9(7) . . . . ?
N3 Ir1 C15 C10 118.2(17) . . . . ?
N3 Ir1 C15 C14 -56(2) . . . . ?
N3 Ir1 C30 C25 74.2(8) . . . . ?
N3 Ir1 C30 C29 -104.0(10) . . . . ?
N3 C31 C32 C33 8(2) . . . . ?
N3 C35 C36 N4 31.6(12) . . . . ?
N3 C35 C36 C37 -155.3(10) . . . . ?
N4 Ir1 N1 C1 82.4(7) . . . . ?
N4 Ir1 N1 C9 -91.5(6) . . . . ?
N4 Ir1 N2 C16 9.9(8) . . . . ?
N4 Ir1 N2 C24 -164.7(6) . . . . ?
N4 Ir1 N3 C31 165.7(9) . . . . ?
N4 Ir1 N3 C35 9.6(7) . . . . ?
N4 Ir1 C15 C10 70.1(7) . . . . ?
N4 Ir1 C15 C14 -104.0(8) . . . . ?
N4 Ir1 C30 C25 121.3(17) . . . . ?
N4 Ir1 C30 C29 -57(3) . . . . ?
N4 C36 C37 N5 -171.9(9) . . . . ?
N4 C36 C37 C38 5.4(14) . . . . ?
N5 C37 C38 C39 175.0(8) . . . . ?
N5 C37 C38 C43 -5.4(10) . . . . ?
N5 C42 C43 C38 -2.0(10) . . . . ?
N5 C42 C43 C44 -178.8(8) . . . . ?
N5 C42 C48 C47 178.0(11) . . . . ?
C1 N1 C9 C10 179.0(8) . . . . ?
C1 N1 C9 C8 -0.8(13) . . . . ?
C1 C2 C3 C4 -3.8(16) . . . . ?
C1 C6 C7 C8 -7.3(15) . . . . ?
C10 C11 C12 C13 1.8(18) . . . . ?
C2 C1 C6 C5 -5.1(13) . . . . ?
C2 C1 C6 C7 179.9(10) . . . . ?
C2 C3 C4 C5 3.2(17) . . . . ?
C3 C4 C5 C6 -4.1(19) . . . . ?
C4 C5 C6 C1 4.8(16) . . . . ?
C4 C5 C6 C7 179.7(12) . . . . ?
C5 C6 C7 C8 178.2(10) . . . . ?
C6 C1 C2 C3 5.0(15) . . . . ?
C6 C7 C8 C9 5.4(15) . . . . ?
C7 C8 C9 N1 -1.4(15) . . . . ?
C7 C8 C9 C10 178.9(9) . . . . ?
C9 N1 C1 C2 -175.7(9) . . . . ?
C9 N1 C1 C6 -1.1(12) . . . . ?
C9 C10 C11 C12 173.8(10) . . . . ?
C9 C10 C15 Ir1 9.1(10) . . . . ?
C9 C10 C15 C14 -176.1(8) . . . . ?
C11 C10 C9 N1 -174.5(9) . . . . ?
C11 C10 C9 C8 5.3(15) . . . . ?
C11 C10 C15 Ir1 -177.2(7) . . . . ?
C11 C10 C15 C14 -2.4(13) . . . . ?
C11 C12 C13 C14 -2.5(19) . . . . ?
C12 C13 C14 C15 0.7(17) . . . . ?
C13 C14 C15 Ir1 175.8(8) . . . . ?
C13 C14 C15 C10 1.7(14) . . . . ?
C15 Ir1 N1 C1 -177.1(7) . . . . ?
C15 Ir1 N1 C9 9.0(6) . . . . ?
C15 Ir1 N2 C16 -90.4(8) . . . . ?
C15 Ir1 N2 C24 95.0(7) . . . . ?
C15 Ir1 N3 C31 116.1(18) . . . . ?
C15 Ir1 N3 C35 -40(2) . . . . ?
C15 Ir1 N4 C36 -179.1(6) . . . . ?
C15 Ir1 N4 C40 -13.5(7) . . . . ?
C15 Ir1 C30 C25 -99.4(8) . . . . ?
C15 Ir1 C30 C29 82.5(10) . . . . ?
C15 C10 C9 N1 -1.2(12) . . . . ?
C15 C10 C9 C8 178.6(9) . . . . ?
C15 C10 C11 C12 0.8(16) . . . . ?
C16 N2 C24 C23 1.4(15) . . . . ?
C16 N2 C24 C25 176.6(9) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C16 C21 C22 C23 -1(2) . . . . ?
C17 C16 C21 C20 -5.7(18) . . . . ?
C17 C16 C21 C22 174.4(13) . . . . ?
C17 C18 C19 C20 -4(2) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C19 C20 C21 C16 1(2) . . . . ?
C19 C20 C21 C22 -179.4(15) . . . . ?
C20 C21 C22 C23 178.7(13) . . . . ?
C21 C16 C17 C18 6.2(18) . . . . ?
C21 C22 C23 C24 7(2) . . . . ?
C22 C23 C24 N2 -7.2(17) . . . . ?
C22 C23 C24 C25 178.0(11) . . . . ?
C23 C24 C25 C26 -0.8(16) . . . . ?
C23 C24 C25 C30 -179.9(10) . . . . ?
C24 N2 C16 C17 -174.3(10) . . . . ?
C24 N2 C16 C21 4.1(15) . . . . ?
C24 C25 C26 C27 179.1(10) . . . . ?
C24 C25 C30 Ir1 1.6(12) . . . . ?
C24 C25 C30 C29 180.0(9) . . . . ?
C25 C26 C27 C28 -1.4(17) . . . . ?
C26 C25 C30 Ir1 -177.5(8) . . . . ?
C26 C25 C30 C29 0.9(16) . . . . ?
C26 C27 C28 C29 5.0(17) . . . . ?
C27 C28 C29 C30 -6.3(18) . . . . ?
C28 C29 C30 Ir1 -178.5(9) . . . . ?
C28 C29 C30 C25 3.4(17) . . . . ?
C30 Ir1 N1 C1 -89.4(7) . . . . ?
C30 Ir1 N1 C9 96.7(7) . . . . ?
C30 Ir1 N2 C16 -178.0(8) . . . . ?
C30 Ir1 N2 C24 7.4(7) . . . . ?
C30 Ir1 N3 C31 -21.4(9) . . . . ?
C30 Ir1 N3 C35 -177.5(7) . . . . ?
C30 Ir1 N4 C36 -40(2) . . . . ?
C30 Ir1 N4 C40 125(2) . . . . ?
C30 Ir1 C15 C10 -103.8(7) . . . . ?
C30 Ir1 C15 C14 82.2(8) . . . . ?
C30 C25 C26 C27 -1.8(16) . . . . ?
C31 N3 C35 C34 -3.0(18) . . . . ?
C31 N3 C35 C36 177.8(9) . . . . ?
C31 C32 C33 C34 -8(2) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 N3 3(2) . . . . ?
C33 C34 C35 C36 -178.3(13) . . . . ?
C34 C35 C36 N4 -147.7(12) . . . . ?
C34 C35 C36 C37 25.5(18) . . . . ?
C35 N3 C31 C32 -2.3(18) . . . . ?
C35 C36 C37 N5 15.6(17) . . . . ?
C35 C36 C37 C38 -167.2(10) . . . . ?
C36 N4 C40 C39 -1.1(13) . . . . ?
C36 C37 C38 C39 -2.8(14) . . . . ?
C36 C37 C38 C43 176.8(8) . . . . ?
C37 N5 C42 C43 -1.3(10) . . . . ?
C37 N5 C42 C48 178.6(10) . . . . ?
C37 C38 C39 C40 -1.3(12) . . . . ?
C37 C38 C43 C42 4.5(10) . . . . ?
C37 C38 C43 C44 -179.5(11) . . . . ?
C38 C39 C40 N4 3.5(13) . . . . ?
C38 C43 C44 C46 -176.0(10) . . . . ?
C39 C38 C43 C42 -176.0(9) . . . . ?
C39 C38 C43 C44 0.0(18) . . . . ?
C40 N4 C36 C35 170.2(8) . . . . ?
C40 N4 C36 C37 -3.5(13) . . . . ?
C41 N5 C37 C36 24.0(16) . . . . ?
C41 N5 C37 C38 -153.4(10) . . . . ?
C41 N5 C42 C43 157.7(10) . . . . ?
C41 N5 C42 C48 -22.5(16) . . . . ?
C42 N5 C37 C36 -178.3(10) . . . . ?
C42 N5 C37 C38 4.3(10) . . . . ?
C42 C43 C44 C46 -0.4(14) . . . . ?
C43 C38 C39 C40 179.3(9) . . . . ?
C43 C42 C48 C47 -2.1(17) . . . . ?
C43 C44 C46 C47 0.3(18) . . . . ?
C44 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 C42 2.0(19) . . . . ?
C48 C42 C43 C38 178.1(9) . . . . ?
C48 C42 C43 C44 1.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
