# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 992099'
_audit_update_record             
;
2014-03-17 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H31 B F20 Ir N5 O2'
_chemical_formula_weight         1388.87

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   36.085(7)
_cell_length_b                   17.076(3)
_cell_length_c                   17.762(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.34(3)
_cell_angle_gamma                90.00
_cell_volume                     10263(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    18311
_cell_measurement_theta_min      2.5970
_cell_measurement_theta_max      29.1270

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5440
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4712
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            42662
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10063
_reflns_number_gt                9695
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+56.2621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10063
_refine_ls_number_parameters     812
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.131718(6) -0.029863(12) 0.517018(12) 0.02343(8) Uani 1 1 d . A .
N1 N 0.16660(14) 0.0647(3) 0.5703(3) 0.0280(10) Uani 1 1 d . . .
N2 N 0.09711(14) -0.1272(3) 0.4799(3) 0.0305(10) Uani 1 1 d . . .
N3 N 0.10674(15) 0.0294(3) 0.4047(3) 0.0300(10) Uani 1 1 d . . .
N4 N 0.16725(13) -0.0676(3) 0.4498(3) 0.0266(10) Uani 1 1 d . . .
N5 N 0.15893(17) -0.0318(3) 0.3765(3) 0.0352(12) Uani 0.50 1 d P A 2
CN5 C 0.15893(17) -0.0318(3) 0.3765(3) 0.0352(12) Uani 0.50 1 d P A 1
C1 C 0.20216(17) 0.0794(3) 0.5673(3) 0.0309(12) Uani 1 1 d . . .
H1 H 0.2111 0.0497 0.5331 0.037 Uiso 1 1 calc R . .
C2 C 0.22637(17) 0.1368(3) 0.6128(3) 0.0322(13) Uani 1 1 d . . .
H2 H 0.2513 0.1450 0.6097 0.039 Uiso 1 1 calc R . .
C3 C 0.21338(18) 0.1824(3) 0.6633(4) 0.0343(13) Uani 1 1 d . . .
H3 H 0.2295 0.2209 0.6954 0.041 Uiso 1 1 calc R . .
C4 C 0.17555(17) 0.1692(3) 0.6646(3) 0.0332(13) Uani 1 1 d . . .
H4 H 0.1659 0.1999 0.6970 0.040 Uiso 1 1 calc R . .
C5 C 0.15220(16) 0.1104(3) 0.6176(3) 0.0270(11) Uani 1 1 d . . .
C6 C 0.11249(16) 0.0871(3) 0.6173(3) 0.0296(12) Uani 1 1 d . A .
C7 C 0.0917(2) 0.1287(4) 0.6571(4) 0.0441(16) Uani 1 1 d . . .
H7 H 0.1025 0.1737 0.6858 0.053 Uiso 1 1 calc R . .
C8 C 0.05542(19) 0.1029(4) 0.6534(4) 0.0446(16) Uani 1 1 d . . .
H8 H 0.0415 0.1306 0.6800 0.054 Uiso 1 1 calc R . .
C9 C 0.03888(19) 0.0359(4) 0.6106(4) 0.0452(16) Uani 1 1 d . . .
H9 H 0.0140 0.0190 0.6085 0.054 Uiso 1 1 calc R . .
C10 C 0.05981(17) -0.0062(4) 0.5706(4) 0.0362(13) Uani 1 1 d . A .
H10 H 0.0486 -0.0509 0.5419 0.043 Uiso 1 1 calc R . .
C11 C 0.09702(16) 0.0177(3) 0.5731(3) 0.0288(12) Uani 1 1 d . . .
C12 C 0.07060(18) -0.1398(4) 0.4066(4) 0.0417(15) Uani 1 1 d . . .
H12 H 0.0669 -0.1014 0.3675 0.050 Uiso 1 1 calc R . .
C13 C 0.0486(2) -0.2078(4) 0.3871(4) 0.0502(18) Uani 1 1 d . . .
H13 H 0.0302 -0.2146 0.3357 0.060 Uiso 1 1 calc R . .
C14 C 0.0540(2) -0.2643(4) 0.4432(5) 0.056(2) Uani 1 1 d . . .
H14 H 0.0392 -0.3101 0.4308 0.067 Uiso 1 1 calc R . .
C15 C 0.0816(2) -0.2536(4) 0.5186(5) 0.0505(18) Uani 1 1 d . . .
H15 H 0.0854 -0.2923 0.5574 0.061 Uiso 1 1 calc R . .
C16 C 0.10402(17) -0.1844(3) 0.5372(4) 0.0340(13) Uani 1 1 d . . .
C17 C 0.13582(17) -0.1686(3) 0.6122(3) 0.0308(12) Uani 1 1 d . A .
C18 C 0.1482(2) -0.2214(4) 0.6774(4) 0.0431(15) Uani 1 1 d . . .
H18 H 0.1344 -0.2678 0.6753 0.052 Uiso 1 1 calc R . .
C19 C 0.1806(2) -0.2041(4) 0.7438(4) 0.0454(16) Uani 1 1 d . . .
H19 H 0.1884 -0.2383 0.7873 0.055 Uiso 1 1 calc R . .
C20 C 0.20174(19) -0.1353(4) 0.7462(4) 0.0400(15) Uani 1 1 d . . .
H20 H 0.2243 -0.1247 0.7903 0.048 Uiso 1 1 calc R . .
C21 C 0.18937(16) -0.0825(3) 0.6828(3) 0.0292(12) Uani 1 1 d . A .
H21 H 0.2034 -0.0363 0.6854 0.035 Uiso 1 1 calc R . .
C22 C 0.15580(16) -0.0980(3) 0.6147(3) 0.0260(11) Uani 1 1 d . . .
C23 C 0.0749(2) 0.0743(4) 0.3737(5) 0.055(2) Uani 1 1 d . A 2
H23 H 0.0614 0.0802 0.4094 0.066 Uiso 1 1 calc R A 2
C24 C 0.0585(4) 0.1099(8) 0.3111(9) 0.044(3) Uani 0.50 1 d P A 2
H24 H 0.0353 0.1384 0.3008 0.052 Uiso 0.50 1 calc PR A 2
C25A C 0.0798(8) 0.0908(13) 0.2882(10) 0.051(6) Uani 0.50 1 d PU B 1
H25A H 0.0616 0.1229 0.2451 0.061 Uiso 0.50 1 d P C 1
C25 C 0.0782(6) 0.1031(12) 0.2580(10) 0.038(4) Uani 0.50 1 d P A 2
H25 H 0.0694 0.1290 0.2089 0.045 Uiso 0.50 1 calc PRD A 2
C26 C 0.1124(2) 0.0554(4) 0.2802(4) 0.0441(16) Uani 1 1 d . A 2
H26 H 0.1254 0.0487 0.2438 0.053 Uiso 1 1 calc R A 2
C27 C 0.12698(17) 0.0190(3) 0.3526(3) 0.0357(13) Uani 0.50 1 d P A 2
NC27 N 0.12698(17) 0.0190(3) 0.3526(3) 0.0357(13) Uani 0.50 1 d P A 1
C28 C 0.1821(2) -0.0536(4) 0.3340(4) 0.0449(16) Uani 1 1 d . A 2
H28 H 0.1813 -0.0370 0.2836 0.054 Uiso 1 1 calc R A 2
C29 C 0.2083(7) -0.1090(15) 0.3879(11) 0.046(5) Uani 0.50 1 d P A 2
H29 H 0.2289 -0.1357 0.3790 0.055 Uiso 0.50 1 calc PR A 2
C29A C 0.2118(6) -0.1071(14) 0.3600(10) 0.037(4) Uani 0.50 1 d P D 1
H29A H 0.2273 -0.1171 0.3252 0.045 Uiso 0.50 1 d P E 1
C30A C 0.2186(4) -0.1448(8) 0.4340(8) 0.039(3) Uani 0.50 1 d P D 1
H30A H 0.2383 -0.1857 0.4545 0.047 Uiso 0.50 1 d PD F 1
C30 C 0.19543(19) -0.1170(4) 0.4682(5) 0.054(2) Uani 1 1 d . A 2
H30 H 0.2057 -0.1484 0.5135 0.065 Uiso 1 1 calc RD A 2
C31 C 0.08928(16) 0.4525(3) 0.6164(3) 0.0250(11) Uani 1 1 d . . .
C32 C 0.07992(16) 0.3881(3) 0.6549(3) 0.0275(11) Uani 1 1 d . . .
C33 C 0.04539(17) 0.3782(3) 0.6695(3) 0.0326(13) Uani 1 1 d . . .
C34 C 0.01704(17) 0.4364(4) 0.6458(3) 0.0338(13) Uani 1 1 d . . .
C35 C 0.02397(17) 0.5014(4) 0.6078(3) 0.0325(12) Uani 1 1 d . . .
C36 C 0.05935(16) 0.5077(3) 0.5938(3) 0.0278(11) Uani 1 1 d . . .
C37 C 0.16113(16) 0.4672(3) 0.7090(3) 0.0249(11) Uani 1 1 d . . .
C38 C 0.15615(17) 0.5322(3) 0.7516(3) 0.0294(12) Uani 1 1 d . . .
C39 C 0.17396(19) 0.5425(4) 0.8327(4) 0.0368(14) Uani 1 1 d . . .
C40 C 0.19873(19) 0.4848(4) 0.8782(3) 0.0386(14) Uani 1 1 d . . .
C41 C 0.20441(16) 0.4188(4) 0.8401(3) 0.0331(13) Uani 1 1 d . . .
C42 C 0.18600(16) 0.4112(3) 0.7579(3) 0.0272(11) Uani 1 1 d . . .
C43 C 0.14016(16) 0.5355(3) 0.5588(3) 0.0257(11) Uani 1 1 d . . .
C44 C 0.11713(16) 0.5389(3) 0.4778(3) 0.0296(12) Uani 1 1 d . . .
C45 C 0.12114(17) 0.5950(4) 0.4245(3) 0.0356(14) Uani 1 1 d . . .
C46 C 0.14899(18) 0.6527(4) 0.4522(4) 0.0368(14) Uani 1 1 d . . .
C47 C 0.17293(18) 0.6520(4) 0.5312(4) 0.0374(14) Uani 1 1 d . . .
C48 C 0.16882(16) 0.5939(3) 0.5821(3) 0.0299(12) Uani 1 1 d . . .
C49 C 0.14716(17) 0.3861(3) 0.5684(3) 0.0279(12) Uani 1 1 d . . .
C50 C 0.1222(2) 0.3296(4) 0.5206(3) 0.0376(14) Uani 1 1 d . . .
C51 C 0.1348(3) 0.2733(4) 0.4776(4) 0.0506(19) Uani 1 1 d . . .
C52 C 0.1732(3) 0.2714(4) 0.4827(4) 0.0477(19) Uani 1 1 d . . .
C53 C 0.1991(2) 0.3256(4) 0.5280(4) 0.0410(16) Uani 1 1 d . . .
C54 C 0.18573(18) 0.3813(3) 0.5693(3) 0.0326(13) Uani 1 1 d . . .
F1 F 0.10725(10) 0.32987(19) 0.6820(2) 0.0367(8) Uani 1 1 d . . .
F2 F 0.03876(11) 0.3138(2) 0.7067(2) 0.0432(9) Uani 1 1 d . . .
F3 F -0.01712(10) 0.4290(2) 0.6603(2) 0.0427(9) Uani 1 1 d . . .
F4 F -0.00314(10) 0.5582(2) 0.5841(2) 0.0436(9) Uani 1 1 d . . .
F5 F 0.06350(10) 0.57476(19) 0.5562(2) 0.0351(8) Uani 1 1 d . . .
F6 F 0.13170(11) 0.59058(19) 0.7118(2) 0.0379(8) Uani 1 1 d . . .
F7 F 0.16802(14) 0.6085(2) 0.8681(2) 0.0571(11) Uani 1 1 d . . .
F8 F 0.21674(12) 0.4943(3) 0.9575(2) 0.0519(10) Uani 1 1 d . . .
F9 F 0.22739(11) 0.3603(2) 0.8827(2) 0.0454(9) Uani 1 1 d . . .
F10 F 0.19281(10) 0.34218(19) 0.72697(18) 0.0336(7) Uani 1 1 d . . .
F11 F 0.08866(10) 0.4843(2) 0.4470(2) 0.0354(8) Uani 1 1 d . . .
F12 F 0.09767(11) 0.5931(2) 0.3467(2) 0.0470(9) Uani 1 1 d . . .
F13 F 0.15251(12) 0.7093(2) 0.4024(2) 0.0555(11) Uani 1 1 d . . .
F14 F 0.20098(12) 0.7076(2) 0.5591(3) 0.0542(11) Uani 1 1 d . . .
F15 F 0.19525(10) 0.5971(2) 0.6580(2) 0.0386(8) Uani 1 1 d . . .
F16 F 0.08351(12) 0.3278(2) 0.5103(2) 0.0492(10) Uani 1 1 d . . .
F17 F 0.10850(16) 0.2206(2) 0.4328(3) 0.0705(14) Uani 1 1 d . . .
F18 F 0.18503(17) 0.2175(3) 0.4396(2) 0.0762(16) Uani 1 1 d . . .
F19 F 0.23735(13) 0.3255(3) 0.5331(3) 0.0640(13) Uani 1 1 d . . .
F20 F 0.21285(10) 0.4340(2) 0.6124(2) 0.0382(8) Uani 1 1 d . . .
B1 B 0.13423(18) 0.4602(3) 0.6125(4) 0.0236(12) Uani 1 1 d . . .
C55 C 0.0089(4) 0.2117(9) 0.4419(8) 0.132(5) Uani 1 1 d D . .
H55A H 0.0313 0.1791 0.4690 0.198 Uiso 1 1 calc R . .
H55B H -0.0106 0.2061 0.4671 0.198 Uiso 1 1 calc R . .
H55C H 0.0172 0.2654 0.4450 0.198 Uiso 1 1 calc R . .
O1 O -0.0068(5) 0.1898(10) 0.3642(8) 0.274(9) Uani 1 1 d D . .
H1A H -0.0121 0.1430 0.3617 0.410 Uiso 1 1 calc RD . .
C56 C 0.0532(11) 0.655(3) 0.781(3) 0.29(4) Uani 0.50 1 d PDU G 1
H56A H 0.0453 0.6105 0.8046 0.433 Uiso 0.50 1 calc PR G 1
H56B H 0.0742 0.6821 0.8208 0.433 Uiso 0.50 1 calc PR G 1
H56C H 0.0622 0.6376 0.7386 0.433 Uiso 0.50 1 calc PR G 1
O2 O 0.0219(6) 0.7040(16) 0.7498(15) 0.165(10) Uani 0.50 1 d PD . 1
H2A H 0.0000 0.686(5) 0.7500 0.248 Uiso 1 2 d SD H 1
C57 C 0.0668(9) 0.645(3) 0.773(2) 0.18(3) Uani 0.50 1 d PD I 2
H57A H 0.0812 0.6837 0.8108 0.270 Uiso 0.50 1 calc PR I 2
H57B H 0.0547 0.6688 0.7211 0.270 Uiso 0.50 1 calc PR I 2
H57C H 0.0845 0.6044 0.7691 0.270 Uiso 0.50 1 calc PR I 2
O3 O 0.0383(6) 0.6133(14) 0.7972(13) 0.161(9) Uani 0.50 1 d PD I 2
H3A H 0.0474 0.6053 0.8457 0.242 Uiso 0.50 1 calc PR I 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C22 2.018(5) . ?
Ir1 C11 2.021(6) . ?
Ir1 N2 2.046(5) . ?
Ir1 N1 2.064(5) . ?
Ir1 N4 2.132(4) . ?
Ir1 N3 2.137(5) . ?
N1 C1 1.326(7) . ?
N1 C5 1.374(7) . ?
N2 C12 1.338(7) . ?
N2 C16 1.369(7) . ?
N3 C23 1.332(8) . ?
N3 C27 1.374(7) . ?
N4 C30 1.274(8) . ?
N4 N5 1.373(7) . ?
N5 C28 1.359(9) . ?
N5 C27 1.386(8) . ?
C1 C2 1.373(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(8) . ?
C6 C7 1.390(8) . ?
C6 C11 1.424(8) . ?
C7 C8 1.363(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(8) . ?
C10 H10 0.9300 . ?
C12 C13 1.381(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.450(8) . ?
C17 C22 1.398(8) . ?
C17 C18 1.412(8) . ?
C18 C19 1.373(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(7) . ?
C21 H21 0.9300 . ?
C23 C24 1.224(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C24 H25A 1.2350 . ?
C25A H25A 0.9841 . ?
C25 C26 1.41(2) . ?
C25 H25A 0.6576 . ?
C25 H25 0.9300 . ?
C26 C27 1.360(8) . ?
C26 H26 0.9300 . ?
C28 C29 1.44(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.651(18) . ?
C29 H29 0.9300 . ?
C29A C30A 1.406(19) . ?
C29A H29A 0.9834 . ?
C30A H30A 0.9726 . ?
C30 H30 0.9300 . ?
C31 C36 1.383(7) . ?
C31 C32 1.398(7) . ?
C31 B1 1.652(8) . ?
C32 F1 1.365(6) . ?
C32 C33 1.367(8) . ?
C33 F2 1.347(6) . ?
C33 C34 1.382(9) . ?
C34 F3 1.350(6) . ?
C34 C35 1.367(9) . ?
C35 F4 1.338(7) . ?
C35 C36 1.388(8) . ?
C36 F5 1.360(6) . ?
C37 C38 1.390(7) . ?
C37 C42 1.390(7) . ?
C37 B1 1.654(8) . ?
C38 F6 1.356(6) . ?
C38 C39 1.370(8) . ?
C39 F7 1.343(7) . ?
C39 C40 1.385(9) . ?
C40 F8 1.340(7) . ?
C40 C41 1.367(9) . ?
C41 F9 1.351(7) . ?
C41 C42 1.385(8) . ?
C42 F10 1.357(6) . ?
C43 C44 1.391(8) . ?
C43 C48 1.393(8) . ?
C43 B1 1.658(8) . ?
C44 F11 1.354(7) . ?
C44 C45 1.390(8) . ?
C45 F12 1.347(7) . ?
C45 C46 1.371(9) . ?
C46 F13 1.346(6) . ?
C46 C47 1.368(9) . ?
C47 F14 1.349(7) . ?
C47 C48 1.384(8) . ?
C48 F15 1.355(6) . ?
C49 C54 1.389(8) . ?
C49 C50 1.390(8) . ?
C49 B1 1.640(8) . ?
C50 F16 1.342(7) . ?
C50 C51 1.400(9) . ?
C51 F17 1.350(8) . ?
C51 C52 1.356(11) . ?
C52 F18 1.358(7) . ?
C52 C53 1.362(10) . ?
C53 F19 1.350(8) . ?
C53 C54 1.387(8) . ?
C54 F20 1.353(7) . ?
C55 O1 1.349(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O1 H1A 0.8200 . ?
C56 O2 1.359(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O2 O2 1.59(4) 2_556 ?
O2 H2A 0.85(2) . ?
C57 O3 1.356(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O3 H3A 0.8200 . ?

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
C22 Ir1 C11 87.9(2) . . ?
C22 Ir1 N2 80.9(2) . . ?
C11 Ir1 N2 94.1(2) . . ?
C22 Ir1 N1 92.6(2) . . ?
C11 Ir1 N1 81.0(2) . . ?
N2 Ir1 N1 172.00(18) . . ?
C22 Ir1 N4 98.32(19) . . ?
C11 Ir1 N4 173.2(2) . . ?
N2 Ir1 N4 89.59(18) . . ?
N1 Ir1 N4 95.92(18) . . ?
C22 Ir1 N3 172.63(19) . . ?
C11 Ir1 N3 97.9(2) . . ?
N2 Ir1 N3 94.11(18) . . ?
N1 Ir1 N3 92.84(17) . . ?
N4 Ir1 N3 76.15(18) . . ?
C1 N1 C5 119.6(5) . . ?
C1 N1 Ir1 125.1(4) . . ?
C5 N1 Ir1 115.1(4) . . ?
C12 N2 C16 119.5(5) . . ?
C12 N2 Ir1 126.4(4) . . ?
C16 N2 Ir1 114.0(4) . . ?
C23 N3 C27 112.4(6) . . ?
C23 N3 Ir1 133.0(5) . . ?
C27 N3 Ir1 114.6(4) . . ?
C30 N4 N5 115.4(5) . . ?
C30 N4 Ir1 129.7(5) . . ?
N5 N4 Ir1 114.9(4) . . ?
C28 N5 N4 115.6(6) . . ?
C28 N5 C27 127.4(6) . . ?
N4 N5 C27 116.9(5) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 125.3(5) . . ?
C7 C6 C11 121.9(5) . . ?
C7 C6 C5 123.4(5) . . ?
C11 C6 C5 114.6(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 116.8(5) . . ?
C10 C11 Ir1 128.6(4) . . ?
C6 C11 Ir1 114.5(4) . . ?
N2 C12 C13 122.3(7) . . ?
N2 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 118.9(6) . . ?
N2 C16 C17 115.6(5) . . ?
C15 C16 C17 125.4(6) . . ?
C22 C17 C18 120.8(5) . . ?
C22 C17 C16 115.2(5) . . ?
C18 C17 C16 123.9(6) . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 118.0(5) . . ?
C17 C22 Ir1 114.0(4) . . ?
C21 C22 Ir1 128.0(4) . . ?
C24 C23 N3 137.5(11) . . ?
C24 C23 H23 111.2 . . ?
N3 C23 H23 111.2 . . ?
C23 C24 C25 112.3(15) . . ?
C23 C24 H24 123.9 . . ?
C25 C24 H24 123.9 . . ?
C23 C24 H25A 140.9 . . ?
C25 C24 H25A 28.6 . . ?
H24 C24 H25A 95.3 . . ?
C24 C25 C26 117.9(14) . . ?
C24 C25 H25A 64.1 . . ?
C26 C25 H25A 174.8 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
H25A C25 H25 57.2 . . ?
C27 C26 C25 122.9(9) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 N3 117.0(6) . . ?
C26 C27 N5 125.8(6) . . ?
N3 C27 N5 117.1(5) . . ?
N5 C28 C29 101.5(9) . . ?
N5 C28 H28 129.3 . . ?
C29 C28 H28 129.3 . . ?
C28 C29 C30 108.2(15) . . ?
C28 C29 H29 125.9 . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29A 86.1 . . ?
C30 C29 H29A 165.8 . . ?
H29 C29 H29A 39.9 . . ?
C30A C29A H29A 123.8 . . ?
C29A C30A H30A 123.0 . . ?
N4 C30 C29 99.4(11) . . ?
N4 C30 H30 130.3 . . ?
C29 C30 H30 130.3 . . ?
C36 C31 C32 112.4(5) . . ?
C36 C31 B1 127.8(5) . . ?
C32 C31 B1 119.4(5) . . ?
F1 C32 C33 116.0(5) . . ?
F1 C32 C31 118.5(5) . . ?
C33 C32 C31 125.5(5) . . ?
F2 C33 C32 121.5(6) . . ?
F2 C33 C34 119.8(5) . . ?
C32 C33 C34 118.7(5) . . ?
F3 C34 C35 120.4(6) . . ?
F3 C34 C33 120.2(5) . . ?
C35 C34 C33 119.4(5) . . ?
F4 C35 C34 120.3(5) . . ?
F4 C35 C36 120.4(5) . . ?
C34 C35 C36 119.3(6) . . ?
F5 C36 C31 120.6(5) . . ?
F5 C36 C35 114.7(5) . . ?
C31 C36 C35 124.7(5) . . ?
C38 C37 C42 112.8(5) . . ?
C38 C37 B1 118.7(5) . . ?
C42 C37 B1 128.0(5) . . ?
F6 C38 C39 115.9(5) . . ?
F6 C38 C37 119.2(5) . . ?
C39 C38 C37 125.0(5) . . ?
F7 C39 C38 120.4(6) . . ?
F7 C39 C40 120.0(5) . . ?
C38 C39 C40 119.6(6) . . ?
F8 C40 C41 121.2(6) . . ?
F8 C40 C39 120.4(6) . . ?
C41 C40 C39 118.3(5) . . ?
F9 C41 C40 120.1(5) . . ?
F9 C41 C42 119.8(5) . . ?
C40 C41 C42 120.1(5) . . ?
F10 C42 C41 114.9(5) . . ?
F10 C42 C37 120.9(5) . . ?
C41 C42 C37 124.2(5) . . ?
C44 C43 C48 113.1(5) . . ?
C44 C43 B1 118.5(5) . . ?
C48 C43 B1 128.0(5) . . ?
F11 C44 C45 116.3(5) . . ?
F11 C44 C43 119.1(5) . . ?
C45 C44 C43 124.6(6) . . ?
F12 C45 C46 120.5(5) . . ?
F12 C45 C44 120.3(6) . . ?
C46 C45 C44 119.2(5) . . ?
F13 C46 C47 120.6(6) . . ?
F13 C46 C45 120.3(6) . . ?
C47 C46 C45 119.0(5) . . ?
F14 C47 C46 119.8(5) . . ?
F14 C47 C48 120.1(6) . . ?
C46 C47 C48 120.2(6) . . ?
F15 C48 C47 115.0(5) . . ?
F15 C48 C43 121.1(5) . . ?
C47 C48 C43 123.9(5) . . ?
C54 C49 C50 113.7(5) . . ?
C54 C49 B1 119.4(5) . . ?
C50 C49 B1 126.5(5) . . ?
F16 C50 C49 121.5(5) . . ?
F16 C50 C51 115.6(6) . . ?
C49 C50 C51 122.9(7) . . ?
F17 C51 C52 121.1(6) . . ?
F17 C51 C50 118.9(7) . . ?
C52 C51 C50 120.0(7) . . ?
C51 C52 F18 119.4(7) . . ?
C51 C52 C53 119.9(6) . . ?
F18 C52 C53 120.5(7) . . ?
F19 C53 C52 121.0(6) . . ?
F19 C53 C54 120.0(7) . . ?
C52 C53 C54 119.0(6) . . ?
F20 C54 C53 116.0(6) . . ?
F20 C54 C49 119.5(5) . . ?
C53 C54 C49 124.5(6) . . ?
C49 B1 C31 113.9(4) . . ?
C49 B1 C37 112.9(4) . . ?
C31 B1 C37 101.2(4) . . ?
C49 B1 C43 102.0(4) . . ?
C31 B1 C43 114.2(4) . . ?
C37 B1 C43 113.2(4) . . ?
O1 C55 H55A 109.5 . . ?
O1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 O1 H1A 109.5 . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56 O2 O2 133(3) . 2_556 ?
C56 O2 H2A 115(5) . . ?
O2 O2 H2A 21(6) 2_556 . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C57 O3 H3A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 88.9(5) . . . . ?
C11 Ir1 N1 C1 176.3(5) . . . . ?
N2 Ir1 N1 C1 123.5(13) . . . . ?
N4 Ir1 N1 C1 -9.8(5) . . . . ?
N3 Ir1 N1 C1 -86.2(5) . . . . ?
C22 Ir1 N1 C5 -85.1(4) . . . . ?
C11 Ir1 N1 C5 2.3(4) . . . . ?
N2 Ir1 N1 C5 -50.4(15) . . . . ?
N4 Ir1 N1 C5 176.2(4) . . . . ?
N3 Ir1 N1 C5 99.9(4) . . . . ?
C22 Ir1 N2 C12 -172.4(5) . . . . ?
C11 Ir1 N2 C12 100.4(5) . . . . ?
N1 Ir1 N2 C12 152.5(12) . . . . ?
N4 Ir1 N2 C12 -73.9(5) . . . . ?
N3 Ir1 N2 C12 2.2(5) . . . . ?
C22 Ir1 N2 C16 5.0(4) . . . . ?
C11 Ir1 N2 C16 -82.2(4) . . . . ?
N1 Ir1 N2 C16 -30.1(15) . . . . ?
N4 Ir1 N2 C16 103.5(4) . . . . ?
N3 Ir1 N2 C16 179.6(4) . . . . ?
C22 Ir1 N3 C23 132.2(15) . . . . ?
C11 Ir1 N3 C23 -9.2(6) . . . . ?
N2 Ir1 N3 C23 85.5(6) . . . . ?
N1 Ir1 N3 C23 -90.5(6) . . . . ?
N4 Ir1 N3 C23 174.1(6) . . . . ?
C22 Ir1 N3 C27 -46.9(17) . . . . ?
C11 Ir1 N3 C27 171.7(4) . . . . ?
N2 Ir1 N3 C27 -93.5(4) . . . . ?
N1 Ir1 N3 C27 90.4(4) . . . . ?
N4 Ir1 N3 C27 -5.0(4) . . . . ?
C22 Ir1 N4 C30 -1.2(6) . . . . ?
C11 Ir1 N4 C30 154.7(15) . . . . ?
N2 Ir1 N4 C30 -81.9(5) . . . . ?
N1 Ir1 N4 C30 92.3(5) . . . . ?
N3 Ir1 N4 C30 -176.3(6) . . . . ?
C22 Ir1 N4 N5 -179.7(4) . . . . ?
C11 Ir1 N4 N5 -23.8(18) . . . . ?
N2 Ir1 N4 N5 99.6(4) . . . . ?
N1 Ir1 N4 N5 -86.2(4) . . . . ?
N3 Ir1 N4 N5 5.2(4) . . . . ?
C30 N4 N5 C28 -0.6(8) . . . . ?
Ir1 N4 N5 C28 178.1(4) . . . . ?
C30 N4 N5 C27 176.4(5) . . . . ?
Ir1 N4 N5 C27 -4.9(6) . . . . ?
C5 N1 C1 C2 3.0(8) . . . . ?
Ir1 N1 C1 C2 -170.7(4) . . . . ?
N1 C1 C2 C3 -0.9(9) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C1 N1 C5 C4 -2.8(8) . . . . ?
Ir1 N1 C5 C4 171.5(4) . . . . ?
C1 N1 C5 C6 -178.7(5) . . . . ?
Ir1 N1 C5 C6 -4.3(6) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C3 C4 C5 C6 176.0(5) . . . . ?
N1 C5 C6 C7 -175.7(6) . . . . ?
C4 C5 C6 C7 8.7(9) . . . . ?
N1 C5 C6 C11 4.5(7) . . . . ?
C4 C5 C6 C11 -171.1(5) . . . . ?
C11 C6 C7 C8 -0.3(10) . . . . ?
C5 C6 C7 C8 180.0(6) . . . . ?
C6 C7 C8 C9 -0.1(11) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C6 -0.6(9) . . . . ?
C9 C10 C11 Ir1 -177.1(5) . . . . ?
C7 C6 C11 C10 0.7(9) . . . . ?
C5 C6 C11 C10 -179.6(5) . . . . ?
C7 C6 C11 Ir1 177.7(5) . . . . ?
C5 C6 C11 Ir1 -2.6(6) . . . . ?
C22 Ir1 C11 C10 -90.2(6) . . . . ?
N2 Ir1 C11 C10 -9.5(6) . . . . ?
N1 Ir1 C11 C10 176.8(6) . . . . ?
N4 Ir1 C11 C10 113.6(16) . . . . ?
N3 Ir1 C11 C10 85.2(6) . . . . ?
C22 Ir1 C11 C6 93.2(4) . . . . ?
N2 Ir1 C11 C6 173.9(4) . . . . ?
N1 Ir1 C11 C6 0.2(4) . . . . ?
N4 Ir1 C11 C6 -63.0(18) . . . . ?
N3 Ir1 C11 C6 -91.4(4) . . . . ?
C16 N2 C12 C13 2.5(9) . . . . ?
Ir1 N2 C12 C13 179.8(5) . . . . ?
N2 C12 C13 C14 -0.7(11) . . . . ?
C12 C13 C14 C15 -0.6(11) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C12 N2 C16 C15 -3.1(9) . . . . ?
Ir1 N2 C16 C15 179.3(5) . . . . ?
C12 N2 C16 C17 174.4(5) . . . . ?
Ir1 N2 C16 C17 -3.3(6) . . . . ?
C14 C15 C16 N2 1.9(10) . . . . ?
C14 C15 C16 C17 -175.3(6) . . . . ?
N2 C16 C17 C22 -1.8(8) . . . . ?
C15 C16 C17 C22 175.5(6) . . . . ?
N2 C16 C17 C18 -177.9(6) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C22 C17 C18 C19 -1.0(9) . . . . ?
C16 C17 C18 C19 175.0(6) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C18 C19 C20 C21 2.5(10) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C18 C17 C22 C21 2.3(8) . . . . ?
C16 C17 C22 C21 -174.0(5) . . . . ?
C18 C17 C22 Ir1 -177.7(4) . . . . ?
C16 C17 C22 Ir1 6.0(6) . . . . ?
C20 C21 C22 C17 -1.2(8) . . . . ?
C20 C21 C22 Ir1 178.7(4) . . . . ?
C11 Ir1 C22 C17 88.6(4) . . . . ?
N2 Ir1 C22 C17 -6.0(4) . . . . ?
N1 Ir1 C22 C17 169.4(4) . . . . ?
N4 Ir1 C22 C17 -94.2(4) . . . . ?
N3 Ir1 C22 C17 -53.2(17) . . . . ?
C11 Ir1 C22 C21 -91.4(5) . . . . ?
N2 Ir1 C22 C21 174.0(5) . . . . ?
N1 Ir1 C22 C21 -10.6(5) . . . . ?
N4 Ir1 C22 C21 85.8(5) . . . . ?
N3 Ir1 C22 C21 126.8(15) . . . . ?
C27 N3 C23 C24 -0.7(14) . . . . ?
Ir1 N3 C23 C24 -179.8(11) . . . . ?
N3 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 N3 0.8(13) . . . . ?
C25 C26 C27 N5 176.3(11) . . . . ?
C23 N3 C27 C26 0.7(8) . . . . ?
Ir1 N3 C27 C26 -180.0(4) . . . . ?
C23 N3 C27 N5 -175.1(5) . . . . ?
Ir1 N3 C27 N5 4.1(6) . . . . ?
C28 N5 C27 C26 1.6(10) . . . . ?
N4 N5 C27 C26 -175.0(6) . . . . ?
C28 N5 C27 N3 177.1(6) . . . . ?
N4 N5 C27 N3 0.5(8) . . . . ?
N4 N5 C28 C29 -0.6(12) . . . . ?
C27 N5 C28 C29 -177.2(11) . . . . ?
N5 C28 C29 C30 1.3(15) . . . . ?
N5 N4 C30 C29 1.3(10) . . . . ?
Ir1 N4 C30 C29 -177.2(9) . . . . ?
C28 C29 C30 N4 -1.6(15) . . . . ?
C36 C31 C32 F1 -178.7(4) . . . . ?
B1 C31 C32 F1 -5.8(7) . . . . ?
C36 C31 C32 C33 0.3(8) . . . . ?
B1 C31 C32 C33 173.2(5) . . . . ?
F1 C32 C33 F2 -1.4(8) . . . . ?
C31 C32 C33 F2 179.6(5) . . . . ?
F1 C32 C33 C34 178.0(5) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
F2 C33 C34 F3 0.3(8) . . . . ?
C32 C33 C34 F3 -179.0(5) . . . . ?
F2 C33 C34 C35 -179.7(5) . . . . ?
C32 C33 C34 C35 0.9(9) . . . . ?
F3 C34 C35 F4 -0.4(9) . . . . ?
C33 C34 C35 F4 179.7(5) . . . . ?
F3 C34 C35 C36 179.9(5) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C32 C31 C36 F5 179.2(5) . . . . ?
B1 C31 C36 F5 7.1(8) . . . . ?
C32 C31 C36 C35 0.7(8) . . . . ?
B1 C31 C36 C35 -171.5(5) . . . . ?
F4 C35 C36 F5 0.9(8) . . . . ?
C34 C35 C36 F5 -179.4(5) . . . . ?
F4 C35 C36 C31 179.5(5) . . . . ?
C34 C35 C36 C31 -0.8(9) . . . . ?
C42 C37 C38 F6 -178.1(5) . . . . ?
B1 C37 C38 F6 -4.9(8) . . . . ?
C42 C37 C38 C39 1.2(8) . . . . ?
B1 C37 C38 C39 174.4(5) . . . . ?
F6 C38 C39 F7 -2.4(9) . . . . ?
C37 C38 C39 F7 178.3(6) . . . . ?
F6 C38 C39 C40 178.6(5) . . . . ?
C37 C38 C39 C40 -0.7(10) . . . . ?
F7 C39 C40 F8 0.3(9) . . . . ?
C38 C39 C40 F8 179.3(6) . . . . ?
F7 C39 C40 C41 -179.3(6) . . . . ?
C38 C39 C40 C41 -0.3(9) . . . . ?
F8 C40 C41 F9 2.4(9) . . . . ?
C39 C40 C41 F9 -178.0(5) . . . . ?
F8 C40 C41 C42 -178.9(5) . . . . ?
C39 C40 C41 C42 0.7(9) . . . . ?
F9 C41 C42 F10 0.7(8) . . . . ?
C40 C41 C42 F10 -178.0(5) . . . . ?
F9 C41 C42 C37 178.5(5) . . . . ?
C40 C41 C42 C37 -0.2(9) . . . . ?
C38 C37 C42 F10 177.0(5) . . . . ?
B1 C37 C42 F10 4.5(8) . . . . ?
C38 C37 C42 C41 -0.7(8) . . . . ?
B1 C37 C42 C41 -173.1(5) . . . . ?
C48 C43 C44 F11 178.6(5) . . . . ?
B1 C43 C44 F11 5.1(7) . . . . ?
C48 C43 C44 C45 -1.2(8) . . . . ?
B1 C43 C44 C45 -174.7(5) . . . . ?
F11 C44 C45 F12 -0.5(8) . . . . ?
C43 C44 C45 F12 179.4(5) . . . . ?
F11 C44 C45 C46 178.9(5) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
F12 C45 C46 F13 1.7(9) . . . . ?
C44 C45 C46 F13 -177.7(5) . . . . ?
F12 C45 C46 C47 -178.6(5) . . . . ?
C44 C45 C46 C47 2.0(9) . . . . ?
F13 C46 C47 F14 -1.6(9) . . . . ?
C45 C46 C47 F14 178.8(6) . . . . ?
F13 C46 C47 C48 179.4(5) . . . . ?
C45 C46 C47 C48 -0.2(9) . . . . ?
F14 C47 C48 F15 -1.8(8) . . . . ?
C46 C47 C48 F15 177.1(5) . . . . ?
F14 C47 C48 C43 178.5(5) . . . . ?
C46 C47 C48 C43 -2.5(9) . . . . ?
C44 C43 C48 F15 -176.6(5) . . . . ?
B1 C43 C48 F15 -3.8(9) . . . . ?
C44 C43 C48 C47 3.1(8) . . . . ?
B1 C43 C48 C47 175.9(5) . . . . ?
C54 C49 C50 F16 -177.2(5) . . . . ?
B1 C49 C50 F16 -4.7(9) . . . . ?
C54 C49 C50 C51 0.0(8) . . . . ?
B1 C49 C50 C51 172.5(6) . . . . ?
F16 C50 C51 F17 -2.6(9) . . . . ?
C49 C50 C51 F17 180.0(5) . . . . ?
F16 C50 C51 C52 178.6(6) . . . . ?
C49 C50 C51 C52 1.2(10) . . . . ?
F17 C51 C52 F18 2.6(9) . . . . ?
C50 C51 C52 F18 -178.7(5) . . . . ?
F17 C51 C52 C53 179.6(6) . . . . ?
C50 C51 C52 C53 -1.7(10) . . . . ?
C51 C52 C53 F19 -179.1(6) . . . . ?
F18 C52 C53 F19 -2.1(9) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
F18 C52 C53 C54 177.9(5) . . . . ?
F19 C53 C54 F20 0.8(8) . . . . ?
C52 C53 C54 F20 -179.2(5) . . . . ?
F19 C53 C54 C49 -179.6(5) . . . . ?
C52 C53 C54 C49 0.4(9) . . . . ?
C50 C49 C54 F20 178.8(5) . . . . ?
B1 C49 C54 F20 5.7(7) . . . . ?
C50 C49 C54 C53 -0.8(8) . . . . ?
B1 C49 C54 C53 -173.9(5) . . . . ?
C54 C49 B1 C31 -172.8(5) . . . . ?
C50 C49 B1 C31 15.1(8) . . . . ?
C54 C49 B1 C37 -58.1(6) . . . . ?
C50 C49 B1 C37 129.7(6) . . . . ?
C54 C49 B1 C43 63.6(6) . . . . ?
C50 C49 B1 C43 -108.5(6) . . . . ?
C36 C31 B1 C49 -129.6(6) . . . . ?
C32 C31 B1 C49 58.6(7) . . . . ?
C36 C31 B1 C37 108.9(6) . . . . ?
C32 C31 B1 C37 -62.8(6) . . . . ?
C36 C31 B1 C43 -13.0(8) . . . . ?
C32 C31 B1 C43 175.3(5) . . . . ?
C38 C37 B1 C49 173.1(5) . . . . ?
C42 C37 B1 C49 -14.8(8) . . . . ?
C38 C37 B1 C31 -64.8(6) . . . . ?
C42 C37 B1 C31 107.3(6) . . . . ?
C38 C37 B1 C43 57.9(6) . . . . ?
C42 C37 B1 C43 -130.0(6) . . . . ?
C44 C43 B1 C49 62.6(6) . . . . ?
C48 C43 B1 C49 -109.8(6) . . . . ?
C44 C43 B1 C31 -60.7(6) . . . . ?
C48 C43 B1 C31 126.8(6) . . . . ?
C44 C43 B1 C37 -175.8(5) . . . . ?
C48 C43 B1 C37 11.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_bww16033
_database_code_depnum_ccdc_archive 'CCDC 1469391'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_audit_creation_date             2016-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C30 H23 Ir N5, B F3.57'
_chemical_formula_sum            'C30 H23 B F3.569 Ir N5'
_chemical_formula_weight         724.39
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00300 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00100 0.00100 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01700 0.01000 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Ir -1.44400 7.98900 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00600 0.00300 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   10.625(2)
_cell_length_b                   15.478(3)
_cell_length_c                   32.301(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5312.0(18)
_cell_formula_units_Z            8
_exptl_absorpt_coefficient_mu    5.082
_exptl_crystal_density_diffrn    1.8114
_exptl_crystal_F_000             2806.7502
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20714
_diffrn_reflns_theta_full        27.4912
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.26
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                5220
_reflns_number_total             6053
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.5036
_refine_diff_density_min         -5.0327
_refine_diff_density_rms         0.5625
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             16.1505
_refine_ls_goodness_of_fit_ref   1.4862
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.4862
_refine_ls_shift/su_max          2.0811
_refine_ls_shift/su_mean         0.1285
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2510
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.03) H2(0.037) H3(0.038) H4(0.034) H7(0.035) H8(0.037)
 H9(0.044) H10(0.036) H12(0.042) H13(0.059) H14(0.051) H15(0.04) H17(0.044)
 H18(0.05) H19(0.047) H20(0.035) H21(0.039) H22(0.04) H23(0.038) H26(0.035)
 H27(0.04) H28(0.037) H29(0.031)
 Fixed X: H1(0.5254) H2(0.3668) H3(0.329) H4(0.452) H7(0.5899) H8(0.7298)
 H9(0.8843) H10(0.8852) H12(0.5802) H13(0.4498) H14(0.404) H15(0.4618)
 H17(0.5393) H18(0.6698) H19(0.8083) H20(0.821) H21(1.0092) H22(1.1989)
 H23(1.1947) H26(1.1735) H27(1.1327) H28(0.9254) H29(0.7583)
 Fixed Y: H1(0.3777) H2(0.4418) H3(0.3982) H4(0.2864) H7(0.1881) H8(0.0779)
 H9(0.0337) H10(0.0874) H12(0.0616) H13(-0.0202) H14(0.0334) H15(0.1655)
 H17(0.3089) H18(0.4454) H19(0.4203) H20(0.083) H21(0.0124) H22(0.0742)
 H23(0.2058) H26(0.3337) H27(0.4635) H28(0.4986) H29(0.4118)
 Fixed Z: H1(0.6187) H2(0.6569) H3(0.7249) H4(0.7525) H7(0.777) H8(0.7944)
 H9(0.7474) H10(0.6798) H12(0.6348) H13(0.5926) H14(0.5308) H15(0.5091)
 H17(0.4936) H18(0.5015) H19(0.57) H20(0.5788) H21(0.5665) H22(0.5878)
 H23(0.623) H26(0.654) H27(0.6881) H28(0.7063) H29(0.6865)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_disorder_group
Ir1 Ir 0.73312(5) 0.23920(3) 0.632619(17) 0.0235(2) Uani 1.000000 . .
N1 N 0.5861(10) 0.2959(6) 0.6622(3) 0.025(2) Uani 1.000000 . .
N2 N 0.6015(9) 0.1603(6) 0.5969(3) 0.024(2) Uani 1.000000 . .
N3 N 0.6170(11) 0.2739(7) 0.5496(4) 0.038(3) Uani 1.000000 . .
N4 N 0.7030(10) 0.3082(7) 0.5761(3) 0.027(2) Uani 1.000000 . .
N5 N 0.8937(10) 0.1810(6) 0.6110(3) 0.023(2) Uani 1.000000 . .
C1 C 0.5133(10) 0.3596(8) 0.6467(4) 0.023(2) Uani 1.000000 . .
H1 H 0.525400 0.377700 0.618700 0.030000 Uiso 1.000000 . .
C2 C 0.4167(11) 0.3983(9) 0.6692(4) 0.035(3) Uani 1.000000 . .
H2 H 0.366800 0.441800 0.656900 0.037000 Uiso 1.000000 . .
C3 C 0.3948(12) 0.3714(9) 0.7089(4) 0.035(3) Uani 1.000000 . .
H3 H 0.329000 0.398200 0.724900 0.038000 Uiso 1.000000 . .
C4 C 0.4660(12) 0.3062(9) 0.7243(4) 0.035(3) Uani 1.000000 . .
H4 H 0.452000 0.286400 0.752500 0.034000 Uiso 1.000000 . .
C5 C 0.5618(11) 0.2691(7) 0.7017(4) 0.022(2) Uani 1.000000 . .
C6 C 0.6512(11) 0.2020(7) 0.7165(4) 0.023(2) Uani 1.000000 . .
C7 C 0.6486(13) 0.1683(8) 0.7571(4) 0.033(3) Uani 1.000000 . .
H7 H 0.589900 0.188100 0.777000 0.035000 Uiso 1.000000 . .
C8 C 0.7324(13) 0.1028(9) 0.7674(4) 0.035(3) Uani 1.000000 . .
H8 H 0.729800 0.077900 0.794400 0.037000 Uiso 1.000000 . .
C9 C 0.8237(12) 0.0748(10) 0.7402(5) 0.046(4) Uani 1.000000 . .
H9 H 0.884300 0.033700 0.747400 0.044000 Uiso 1.000000 . .
C10 C 0.8266(12) 0.1091(8) 0.6997(4) 0.033(3) Uani 1.000000 . .
H10 H 0.885200 0.087400 0.679800 0.036000 Uiso 1.000000 . .
C11 C 0.7418(11) 0.1721(8) 0.6876(4) 0.023(2) Uani 1.000000 . .
C12 C 0.5574(13) 0.0840(8) 0.6080(4) 0.034(3) Uani 1.000000 . .
H12 H 0.580200 0.061600 0.634800 0.042000 Uiso 1.000000 . .
C13 C 0.4797(16) 0.0323(12) 0.5850(6) 0.064(5) Uani 1.000000 . .
H13 H 0.449800 -0.020200 0.592600 0.059000 Uiso 1.000000 . .
C14 C 0.4555(15) 0.0668(10) 0.5488(5) 0.051(4) Uani 1.000000 . .
H14 H 0.404000 0.033400 0.530800 0.051000 Uiso 1.000000 . .
C15 C 0.4897(12) 0.1445(9) 0.5353(4) 0.038(3) Uani 1.000000 . .
H15 H 0.461800 0.165500 0.509100 0.040000 Uiso 1.000000 . .
C16 C 0.5684(10) 0.1925(8) 0.5594(4) 0.022(2) Uani 1.000000 . .
C17 C 0.5923(13) 0.3240(10) 0.5159(4) 0.040(3) Uani 1.000000 . .
H17 H 0.539300 0.308900 0.493600 0.044000 Uiso 1.000000 . .
C18 C 0.6653(15) 0.3976(9) 0.5197(5) 0.047(4) Uani 1.000000 . .
H18 H 0.669800 0.445400 0.501500 0.050000 Uiso 1.000000 . .
C19 C 0.7442(13) 0.3836(11) 0.5591(5) 0.047(4) Uani 1.000000 . .
H19 H 0.808300 0.420300 0.570000 0.047000 Uiso 1.000000 . .
C20 C 0.8981(12) 0.1071(8) 0.5890(4) 0.034(3) Uani 1.000000 . .
H20 H 0.821000 0.083000 0.578800 0.035000 Uiso 1.000000 . .
C21 C 1.0093(13) 0.0641(8) 0.5811(4) 0.035(3) Uani 1.000000 . .
H21 H 1.009200 0.012400 0.566500 0.039000 Uiso 1.000000 . .
C22 C 1.1215(12) 0.1025(9) 0.5943(5) 0.039(3) Uani 1.000000 . .
H22 H 1.198900 0.074200 0.587800 0.040000 Uiso 1.000000 . .
C23 C 1.1183(12) 0.1796(9) 0.6144(4) 0.037(3) Uani 1.000000 . .
H23 H 1.194700 0.205800 0.623000 0.038000 Uiso 1.000000 . .
C24 C 1.0048(12) 0.2168(9) 0.6239(4) 0.031(3) Uani 1.000000 . .
C25 C 0.9892(11) 0.2986(8) 0.6479(4) 0.023(2) Uani 1.000000 . .
C26 C 1.0884(11) 0.3507(9) 0.6600(4) 0.033(3) Uani 1.000000 . .
H26 H 1.173500 0.333700 0.654000 0.035000 Uiso 1.000000 . .
C27 C 1.0664(13) 0.4256(8) 0.6806(4) 0.035(3) Uani 1.000000 . .
H27 H 1.132700 0.463500 0.688100 0.040000 Uiso 1.000000 . .
C28 C 0.9412(13) 0.4475(9) 0.6912(4) 0.034(3) Uani 1.000000 . .
H28 H 0.925400 0.498600 0.706300 0.037000 Uiso 1.000000 . .
C29 C 0.8416(11) 0.3968(7) 0.6788(4) 0.024(2) Uani 1.000000 . .
H29 H 0.758300 0.411800 0.686500 0.031000 Uiso 1.000000 . .
C30 C 0.8640(11) 0.3213(6) 0.6571(4) 0.026(3) Uani 1.000000 . .
F1 F 0.6319(7) 0.1563(6) 0.4500(3) 0.048(2) Uani 1.000000 . .
F2 F 0.787(2) 0.0604(13) 0.462(2) 0.06(2) Uani 0.43(10) . 1
F3 F 0.8009(18) 0.185(2) 0.4937(7) 0.078(11) Uani 0.64(5) . 1
F4 F 0.826(3) 0.177(5) 0.4268(12) 0.076(16) Uani 0.47(11) . 1
B1 B 0.7616(14) 0.1445(11) 0.4581(6) 0.033(3) Uani 1.000000 . .
F2A F 0.793(3) 0.079(4) 0.431(3) 0.08(2) Uani 0.42(9) . 2
F3A F 0.780(3) 0.108(6) 0.4927(15) 0.09(4) Uani 0.28(7) . 2
F4A F 0.827(7) 0.209(3) 0.437(5) 0.13(4) Uani 0.34(11) . 2


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 2.031(10) . ?
Ir1 N2 2.186(9) . ?
Ir1 N4 2.138(10) . ?
Ir1 N5 2.052(10) . ?
Ir1 C11 2.060(13) . ?
Ir1 C30 2.044(10) . ?
N1 C1 1.350(15) . ?
N1 C5 1.364(14) . ?
N2 C12 1.320(15) . ?
N2 C16 1.357(14) . ?
N3 N4 1.359(14) . ?
N3 C16 1.397(15) . ?
N3 C17 1.363(17) . ?
N4 C19 1.363(19) . ?
N5 C20 1.347(15) . ?
N5 C24 1.369(15) . ?
C1 C2 1.394(16) . ?
C2 C3 1.369(18) . ?
C3 C4 1.356(17) . ?
C4 C5 1.379(16) . ?
C5 C6 1.486(16) . ?
C6 C7 1.411(16) . ?
C6 C11 1.419(16) . ?
C7 C8 1.390(18) . ?
C8 C9 1.38(2) . ?
C9 C10 1.414(19) . ?
C10 C11 1.383(17) . ?
C12 C13 1.37(2) . ?
C13 C14 1.31(2) . ?
C14 C15 1.329(19) . ?
C15 C16 1.362(16) . ?
C17 C18 1.385(19) . ?
C18 C19 1.54(2) . ?
C20 C21 1.380(16) . ?
C21 C22 1.399(18) . ?
C22 C23 1.360(18) . ?
C23 C24 1.370(17) . ?
C24 C25 1.494(17) . ?
C25 C26 1.383(16) . ?
C25 C30 1.408(16) . ?
C26 C27 1.358(17) . ?
C27 C28 1.414(17) . ?
C28 C29 1.378(17) . ?
C29 C30 1.383(14) . ?
F1 B1 1.414(16) . ?
F2 B1 1.33(2) . ?
F3 B1 1.38(2) . ?
F4 B1 1.31(4) . ?
B1 F2A 1.38(3) . ?
B1 F3A 1.27(4) . ?
B1 F4A 1.39(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
N2 Ir1 N1 89.9(4) . . ?
N4 Ir1 N1 94.1(4) . . ?
N4 Ir1 N2 74.5(4) . . ?
N5 Ir1 N1 171.7(4) . . ?
N5 Ir1 N2 96.1(4) . . ?
N5 Ir1 N4 93.0(4) . . ?
C11 Ir1 N1 81.1(4) . . ?
C11 Ir1 N2 101.7(4) . . ?
C11 Ir1 N4 174.0(4) . . ?
C11 Ir1 N5 92.0(4) . . ?
C30 Ir1 N1 94.2(4) . . ?
C30 Ir1 N2 170.8(5) . . ?
C30 Ir1 N4 97.0(4) . . ?
C30 Ir1 N5 80.7(4) . . ?
C30 Ir1 C11 87.1(5) . . ?
C1 N1 Ir1 125.5(8) . . ?
C5 N1 Ir1 117.0(8) . . ?
C5 N1 C1 117.5(10) . . ?
C12 N2 Ir1 125.7(8) . . ?
C16 N2 Ir1 115.6(8) . . ?
C16 N2 C12 118.7(11) . . ?
C16 N3 N4 117.3(10) . . ?
C17 N3 N4 114.2(11) . . ?
C17 N3 C16 128.4(11) . . ?
N3 N4 Ir1 116.3(8) . . ?
C19 N4 Ir1 136.3(10) . . ?
C19 N4 N3 107.3(11) . . ?
C20 N5 Ir1 125.5(9) . . ?
C24 N5 Ir1 115.8(8) . . ?
C24 N5 C20 118.3(11) . . ?
C2 C1 N1 122.8(11) . . ?
C3 C2 C1 118.9(12) . . ?
C4 C3 C2 118.4(12) . . ?
C5 C4 C3 121.9(12) . . ?
C4 C5 N1 120.5(11) . . ?
C6 C5 N1 113.2(10) . . ?
C6 C5 C4 126.3(11) . . ?
C7 C6 C5 123.1(11) . . ?
C11 C6 C5 116.7(10) . . ?
C11 C6 C7 120.3(11) . . ?
C8 C7 C6 118.7(12) . . ?
C9 C8 C7 121.8(13) . . ?
C10 C9 C8 119.2(13) . . ?
C11 C10 C9 120.8(12) . . ?
C6 C11 Ir1 111.9(8) . . ?
C10 C11 Ir1 128.8(10) . . ?
C10 C11 C6 119.1(12) . . ?
C13 C12 N2 126.1(14) . . ?
C14 C13 C12 111.3(17) . . ?
C15 C14 C13 127.5(18) . . ?
C16 C15 C14 118.3(14) . . ?
N3 C16 N2 115.9(10) . . ?
C15 C16 N2 117.9(11) . . ?
C15 C16 N3 126.2(12) . . ?
C18 C17 N3 106.8(13) . . ?
C19 C18 C17 105.3(13) . . ?
C18 C19 N4 106.2(13) . . ?
C21 C20 N5 122.4(12) . . ?
C22 C21 C20 118.0(12) . . ?
C23 C22 C21 119.8(12) . . ?
C24 C23 C22 119.8(13) . . ?
C23 C24 N5 121.4(12) . . ?
C25 C24 N5 113.9(10) . . ?
C25 C24 C23 124.6(12) . . ?
C26 C25 C24 123.8(11) . . ?
C30 C25 C24 115.2(10) . . ?
C30 C25 C26 121.0(11) . . ?
C27 C26 C25 120.3(12) . . ?
C28 C27 C26 119.0(12) . . ?
C29 C28 C27 121.0(11) . . ?
C30 C29 C28 119.7(11) . . ?
C25 C30 Ir1 114.0(8) . . ?
C29 C30 Ir1 127.1(9) . . ?
C29 C30 C25 118.8(10) . . ?
F3 B1 F2 107(4) . . ?
F4 B1 F2 110(4) . . ?
F4 B1 F3 108(3) . . ?
F3A B1 F2A 101(6) . . ?
F4A B1 F2A 96(7) . . ?
F4A B1 F3A 132(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
