# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1_pl
_database_code_depnum_ccdc_archive 'CCDC 1553324'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 F8 Ir N2 O2, C H2 Cl2'
_chemical_formula_sum            'C30 H21 Cl2 F8 Ir N2 O2'
_chemical_formula_weight         856.59
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.103(9)
_cell_length_b                   15.658(6)
_cell_length_c                   17.759(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6146(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.040
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4924
_reflns_number_total             7436
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.869
_refine_diff_density_min         -3.647
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+109.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02F(H02I,H02J)
2.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C012(H012), C01H(H01H), C01N(H01N), C01O(H01O), C01Q(H01Q),
 C01W(H01W), C01X(H01X), C020(H020), C022(H022), C026(H026), C02A(H02D),
 C02E(H02E)
2.c Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02G(H02F,H02G,H02H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir -0.24939(2) 0.00434(2) -0.73102(2) 0.01977(10) Uani 1 1 d . . . . .
F00F F -0.0312(2) 0.0776(4) -0.4572(4) 0.0625(17) Uani 1 1 d . . . . .
F00I F -0.1906(2) 0.2083(3) -0.4945(3) 0.0568(15) Uani 1 1 d . . . . .
F00L F -0.1107(3) 0.1056(5) -0.3920(4) 0.077(2) Uani 1 1 d . . . . .
F00N F -0.0687(3) 0.2041(4) -0.4579(5) 0.081(2) Uani 1 1 d . . . . .
F00P F -0.4848(3) -0.1006(5) -0.4896(5) 0.100(3) Uani 1 1 d . . . . .
F00Q F -0.4545(4) -0.2266(5) -0.5114(5) 0.095(3) Uani 1 1 d . . . . .
F00S F -0.3307(3) -0.2382(3) -0.5387(4) 0.0627(17) Uani 1 1 d . . . . .
F00Y F -0.4116(4) -0.1536(6) -0.4266(5) 0.105(3) Uani 1 1 d . . . . .
O007 O -0.1946(3) 0.0715(3) -0.8112(4) 0.0399(13) Uani 1 1 d . . . . .
O00A O -0.2959(2) -0.0553(3) -0.8217(3) 0.0355(12) Uani 1 1 d . . . . .
N00B N -0.1825(3) -0.0867(4) -0.7262(4) 0.0310(13) Uani 1 1 d . . . . .
N00C N -0.3148(3) 0.0975(4) -0.7240(4) 0.0283(13) Uani 1 1 d . . . . .
C00U C -0.1381(3) -0.0730(5) -0.6751(5) 0.0334(16) Uani 1 1 d . . . . .
C00X C -0.3120(4) 0.1741(5) -0.7603(5) 0.0364(17) Uani 1 1 d . . . . .
H00X H -0.280978 0.183965 -0.796336 0.044 Uiso 1 1 calc R . . . .
C00Z C -0.3032(3) -0.0507(5) -0.6560(5) 0.0307(15) Uani 1 1 d . . . . .
C010 C -0.2003(3) 0.0504(5) -0.6463(5) 0.0325(16) Uani 1 1 d . . . . .
C012 C -0.0911(4) -0.1331(5) -0.6662(6) 0.045(2) Uani 1 1 d . . . . .
H012 H -0.060003 -0.123589 -0.630168 0.053 Uiso 1 1 calc R . . . .
C018 C -0.1467(3) 0.0030(4) -0.6299(4) 0.0250(14) Uani 1 1 d . . . . .
C019 C -0.3559(3) -0.0022(4) -0.6351(4) 0.0265(14) Uani 1 1 d . . . . .
C01D C -0.4351(5) -0.1479(7) -0.4954(7) 0.062(3) Uani 1 1 d . . . . .
C01E C -0.1223(4) 0.0972(5) -0.5251(5) 0.0403(19) Uani 1 1 d . . . . .
C01F C -0.3609(3) 0.0811(5) -0.6741(5) 0.0325(16) Uani 1 1 d . . . . .
C01H C -0.4052(4) 0.1437(5) -0.6595(6) 0.044(2) Uani 1 1 d . . . . .
H01H H -0.437315 0.132525 -0.625301 0.053 Uiso 1 1 calc R . . . .
C01J C -0.1932(4) 0.0558(5) -0.8819(5) 0.0393(18) Uani 1 1 d . . . . .
C01N C -0.1804(4) -0.1587(5) -0.7697(5) 0.0383(18) Uani 1 1 d . . . . .
H01N H -0.210951 -0.167359 -0.806612 0.046 Uiso 1 1 calc R . . . .
C01O C -0.3988(4) -0.0342(5) -0.5851(5) 0.0374(17) Uani 1 1 d . . . . .
H01O H -0.433582 -0.001181 -0.573486 0.045 Uiso 1 1 calc R . . . .
C01P C -0.3911(4) -0.1143(6) -0.5520(6) 0.045(2) Uani 1 1 d . . . . .
C01Q C -0.0904(4) -0.2066(6) -0.7104(6) 0.052(2) Uani 1 1 d . . . . .
H01Q H -0.058931 -0.247480 -0.705052 0.063 Uiso 1 1 calc R . . . .
C01T C -0.0840(4) 0.1210(6) -0.4577(7) 0.050(2) Uani 1 1 d . . . . .
C01V C -0.1753(4) 0.1417(5) -0.5406(5) 0.0403(19) Uani 1 1 d . . . . .
C01W C -0.1358(5) -0.2188(6) -0.7619(6) 0.051(2) Uani 1 1 d . . . . .
H01W H -0.136272 -0.268921 -0.792133 0.061 Uiso 1 1 calc R . . . .
C01X C -0.2966(4) -0.1317(5) -0.6221(5) 0.0371(18) Uani 1 1 d . . . . .
H01X H -0.262629 -0.166394 -0.633768 0.045 Uiso 1 1 calc R . . . .
C020 C -0.3541(4) 0.2383(5) -0.7452(6) 0.045(2) Uani 1 1 d . . . . .
H020 H -0.350298 0.292632 -0.768543 0.054 Uiso 1 1 calc R . . . .
C022 C -0.1082(3) 0.0273(5) -0.5704(5) 0.0363(18) Uani 1 1 d . . . . .
H022 H -0.072249 -0.004309 -0.561153 0.044 Uiso 1 1 calc R . . . .
C025 C -0.1452(5) 0.1046(6) -0.9263(6) 0.053(2) Uani 1 1 d . . . . .
H02A H -0.142573 0.163278 -0.907331 0.080 Uiso 1 1 calc GR . . . .
H02B H -0.156223 0.105494 -0.979693 0.080 Uiso 1 1 calc GR . . . .
H02C H -0.105915 0.076356 -0.920195 0.080 Uiso 1 1 calc GR . . . .
C026 C -0.4012(4) 0.2226(5) -0.6964(6) 0.051(2) Uani 1 1 d . . . . .
H026 H -0.430976 0.265262 -0.687743 0.061 Uiso 1 1 calc R . . . .
C028 C -0.3398(4) -0.1603(5) -0.5718(6) 0.045(2) Uani 1 1 d . . . . .
C02A C -0.2138(3) 0.1213(5) -0.5989(5) 0.0385(19) Uani 1 1 d . . . . .
H02D H -0.249139 0.154344 -0.607428 0.046 Uiso 1 1 calc R . . . .
C02C C -0.2774(4) -0.0517(5) -0.8909(5) 0.041(2) Uani 1 1 d . . . . .
C02E C -0.2292(4) -0.0001(5) -0.9211(5) 0.042(2) Uani 1 1 d . . . . .
H02E H -0.221586 -0.005331 -0.973558 0.051 Uiso 1 1 calc R . . . .
C02G C -0.3109(4) -0.1098(6) -0.9447(5) 0.048(2) Uani 1 1 d . . . . .
H02F H -0.299511 -0.169246 -0.934911 0.072 Uiso 1 1 calc GR . . . .
H02G H -0.300342 -0.094757 -0.996604 0.072 Uiso 1 1 calc GR . . . .
H02H H -0.354603 -0.102988 -0.937384 0.072 Uiso 1 1 calc GR . . . .
Cl03 Cl -0.46778(12) -0.12717(18) -0.86324(18) 0.0642(7) Uani 1 1 d . . . . .
Cl06 Cl -0.51784(18) -0.0633(3) -0.7229(2) 0.0959(12) Uani 1 1 d . . . . .
C02F C -0.4591(6) -0.0563(8) -0.7876(7) 0.074(3) Uani 1 1 d . . . . .
H02I H -0.420402 -0.068703 -0.761725 0.089 Uiso 1 1 calc R . . . .
H02J H -0.457011 0.002763 -0.807234 0.089 Uiso 1 1 calc R . . . .


_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
Ir01 O007 2.144(6) . ?
Ir01 O00A 2.127(5) . ?
Ir01 N00B 2.057(6) . ?
Ir01 N00C 2.057(6) . ?
Ir01 C00Z 1.983(7) . ?
Ir01 C010 1.990(8) . ?
F00F C01T 1.350(10) . ?
F00I C01V 1.368(9) . ?
F00L C01T 1.329(13) . ?
F00N C01T 1.344(11) . ?
F00P C01D 1.329(13) . ?
F00Q C01D 1.336(13) . ?
F00S C028 1.369(9) . ?
F00Y C01D 1.330(14) . ?
O007 C01J 1.281(11) . ?
O00A C02C 1.295(11) . ?
N00B C00U 1.353(10) . ?
N00B C01N 1.368(10) . ?
N00C C00X 1.363(9) . ?
N00C C01F 1.376(10) . ?
C00U C012 1.413(11) . ?
C00U C018 1.446(10) . ?
C00X H00X 0.9500 . ?
C00X C020 1.396(11) . ?
C00Z C019 1.439(10) . ?
C00Z C01X 1.412(10) . ?
C010 C018 1.427(9) . ?
C010 C02A 1.424(10) . ?
C012 H012 0.9500 . ?
C012 C01Q 1.393(12) . ?
C018 C022 1.410(11) . ?
C019 C01F 1.481(10) . ?
C019 C01O 1.390(11) . ?
C01D C01P 1.493(13) . ?
C01E C01T 1.513(13) . ?
C01E C01V 1.392(11) . ?
C01E C022 1.395(11) . ?
C01F C01H 1.410(11) . ?
C01H H01H 0.9500 . ?
C01H C026 1.402(12) . ?
C01J C025 1.526(12) . ?
C01J C02E 1.373(12) . ?
C01N H01N 0.9500 . ?
C01N C01W 1.371(12) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.396(12) . ?
C01P C028 1.389(13) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.371(14) . ?
C01V C02A 1.376(12) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C028 1.382(12) . ?
C020 H020 0.9500 . ?
C020 C026 1.377(14) . ?
C022 H022 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C02A H02D 0.9500 . ?
C02C C02E 1.441(12) . ?
C02C C02G 1.512(11) . ?
C02E H02E 0.9500 . ?
C02G H02F 0.9800 . ?
C02G H02G 0.9800 . ?
C02G H02H 0.9800 . ?
Cl03 C02F 1.753(12) . ?
Cl06 C02F 1.737(14) . ?
C02F H02I 0.9900 . ?
C02F H02J 0.9900 . ?

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
O00A Ir01 O007 89.2(2) . . ?
N00B Ir01 O007 87.8(2) . . ?
N00B Ir01 O00A 94.3(2) . . ?
N00B Ir01 N00C 174.0(3) . . ?
N00C Ir01 O007 95.1(2) . . ?
N00C Ir01 O00A 91.0(2) . . ?
C00Z Ir01 O007 176.2(3) . . ?
C00Z Ir01 O00A 91.6(3) . . ?
C00Z Ir01 N00B 95.9(3) . . ?
C00Z Ir01 N00C 81.2(3) . . ?
C00Z Ir01 C010 88.6(3) . . ?
C010 Ir01 O007 91.0(3) . . ?
C010 Ir01 O00A 174.3(2) . . ?
C010 Ir01 N00B 80.1(3) . . ?
C010 Ir01 N00C 94.6(3) . . ?
C01J O007 Ir01 124.8(5) . . ?
C02C O00A Ir01 123.2(5) . . ?
C00U N00B Ir01 116.0(5) . . ?
C00U N00B C01N 119.1(6) . . ?
C01N N00B Ir01 124.9(5) . . ?
C00X N00C Ir01 124.3(5) . . ?
C00X N00C C01F 120.2(6) . . ?
C01F N00C Ir01 115.3(5) . . ?
N00B C00U C012 120.1(7) . . ?
N00B C00U C018 114.0(6) . . ?
C012 C00U C018 125.7(8) . . ?
N00C C00X H00X 119.6 . . ?
N00C C00X C020 120.8(8) . . ?
C020 C00X H00X 119.6 . . ?
C019 C00Z Ir01 115.5(5) . . ?
C01X C00Z Ir01 128.0(6) . . ?
C01X C00Z C019 116.6(7) . . ?
C018 C010 Ir01 114.7(5) . . ?
C02A C010 Ir01 128.0(5) . . ?
C02A C010 C018 117.3(7) . . ?
C00U C012 H012 120.1 . . ?
C01Q C012 C00U 119.7(8) . . ?
C01Q C012 H012 120.1 . . ?
C010 C018 C00U 115.1(7) . . ?
C022 C018 C00U 123.9(7) . . ?
C022 C018 C010 120.9(6) . . ?
C00Z C019 C01F 113.8(6) . . ?
C01O C019 C00Z 121.8(6) . . ?
C01O C019 C01F 124.4(7) . . ?
F00P C01D F00Q 105.3(9) . . ?
F00P C01D F00Y 106.8(11) . . ?
F00P C01D C01P 113.2(9) . . ?
F00Q C01D C01P 113.1(10) . . ?
F00Y C01D F00Q 105.1(10) . . ?
F00Y C01D C01P 112.7(9) . . ?
C01V C01E C01T 120.3(8) . . ?
C01V C01E C022 117.9(8) . . ?
C022 C01E C01T 121.7(7) . . ?
N00C C01F C019 114.3(6) . . ?
N00C C01F C01H 120.2(7) . . ?
C01H C01F C019 125.3(7) . . ?
C01F C01H H01H 120.6 . . ?
C026 C01H C01F 118.9(8) . . ?
C026 C01H H01H 120.6 . . ?
O007 C01J C025 115.3(8) . . ?
O007 C01J C02E 127.3(8) . . ?
C02E C01J C025 117.5(8) . . ?
N00B C01N H01N 118.9 . . ?
N00B C01N C01W 122.2(8) . . ?
C01W C01N H01N 118.9 . . ?
C019 C01O H01O 119.7 . . ?
C019 C01O C01P 120.7(8) . . ?
C01P C01O H01O 119.7 . . ?
C01O C01P C01D 121.5(9) . . ?
C028 C01P C01D 121.3(8) . . ?
C028 C01P C01O 117.2(8) . . ?
C012 C01Q H01Q 120.5 . . ?
C01W C01Q C012 119.0(8) . . ?
C01W C01Q H01Q 120.5 . . ?
F00F C01T C01E 111.4(8) . . ?
F00L C01T F00F 106.6(9) . . ?
F00L C01T F00N 106.8(9) . . ?
F00L C01T C01E 113.6(8) . . ?
F00N C01T F00F 105.7(7) . . ?
F00N C01T C01E 112.2(9) . . ?
F00I C01V C01E 118.1(8) . . ?
F00I C01V C02A 118.3(7) . . ?
C02A C01V C01E 123.5(8) . . ?
C01N C01W H01W 120.1 . . ?
C01Q C01W C01N 119.9(8) . . ?
C01Q C01W H01W 120.1 . . ?
C00Z C01X H01X 120.2 . . ?
C028 C01X C00Z 119.7(7) . . ?
C028 C01X H01X 120.2 . . ?
C00X C020 H020 120.1 . . ?
C026 C020 C00X 119.8(8) . . ?
C026 C020 H020 120.1 . . ?
C018 C022 H022 119.7 . . ?
C01E C022 C018 120.6(7) . . ?
C01E C022 H022 119.7 . . ?
C01J C025 H02A 109.5 . . ?
C01J C025 H02B 109.5 . . ?
C01J C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C01H C026 H026 120.0 . . ?
C020 C026 C01H 120.0(8) . . ?
C020 C026 H026 120.0 . . ?
F00S C028 C01P 118.3(8) . . ?
F00S C028 C01X 117.7(8) . . ?
C01X C028 C01P 124.1(8) . . ?
C010 C02A H02D 120.1 . . ?
C01V C02A C010 119.8(7) . . ?
C01V C02A H02D 120.1 . . ?
O00A C02C C02E 127.6(8) . . ?
O00A C02C C02G 114.8(8) . . ?
C02E C02C C02G 117.6(8) . . ?
C01J C02E C02C 126.7(9) . . ?
C01J C02E H02E 116.6 . . ?
C02C C02E H02E 116.6 . . ?
C02C C02G H02F 109.5 . . ?
C02C C02G H02G 109.5 . . ?
C02C C02G H02H 109.5 . . ?
H02F C02G H02G 109.5 . . ?
H02F C02G H02H 109.5 . . ?
H02G C02G H02H 109.5 . . ?
Cl03 C02F H02I 109.1 . . ?
Cl03 C02F H02J 109.1 . . ?
Cl06 C02F Cl03 112.7(7) . . ?
Cl06 C02F H02I 109.1 . . ?
Cl06 C02F H02J 109.1 . . ?
H02I C02F H02J 107.8 . . ?

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
Ir01 O007 C01J C025 -172.9(5) . . . . ?
Ir01 O007 C01J C02E 6.2(12) . . . . ?
Ir01 O00A C02C C02E -8.9(11) . . . . ?
Ir01 O00A C02C C02G 170.6(6) . . . . ?
Ir01 N00B C00U C012 178.3(6) . . . . ?
Ir01 N00B C00U C018 2.2(9) . . . . ?
Ir01 N00B C01N C01W -177.4(7) . . . . ?
Ir01 N00C C00X C020 -171.7(7) . . . . ?
Ir01 N00C C01F C019 -1.2(8) . . . . ?
Ir01 N00C C01F C01H 174.2(6) . . . . ?
Ir01 C00Z C019 C01F 0.3(9) . . . . ?
Ir01 C00Z C019 C01O 177.6(6) . . . . ?
Ir01 C00Z C01X C028 -178.5(7) . . . . ?
Ir01 C010 C018 C00U -2.8(9) . . . . ?
Ir01 C010 C018 C022 -178.8(6) . . . . ?
Ir01 C010 C02A C01V 177.3(7) . . . . ?
F00I C01V C02A C010 -177.7(8) . . . . ?
F00P C01D C01P C01O 9.5(16) . . . . ?
F00P C01D C01P C028 -172.7(10) . . . . ?
F00Q C01D C01P C01O 129.2(10) . . . . ?
F00Q C01D C01P C028 -53.0(15) . . . . ?
F00Y C01D C01P C01O -111.9(12) . . . . ?
F00Y C01D C01P C028 66.0(14) . . . . ?
O007 C01J C02E C02C 1.6(15) . . . . ?
O00A C02C C02E C01J 0.0(15) . . . . ?
N00B C00U C012 C01Q 0.2(14) . . . . ?
N00B C00U C018 C010 0.3(10) . . . . ?
N00B C00U C018 C022 176.2(7) . . . . ?
N00B C01N C01W C01Q -1.7(15) . . . . ?
N00C C00X C020 C026 -3.8(14) . . . . ?
N00C C01F C01H C026 -0.3(13) . . . . ?
C00U N00B C01N C01W 1.9(13) . . . . ?
C00U C012 C01Q C01W -0.1(15) . . . . ?
C00U C018 C022 C01E -174.3(8) . . . . ?
C00X N00C C01F C019 -176.1(7) . . . . ?
C00X N00C C01F C01H -0.7(11) . . . . ?
C00X C020 C026 C01H 2.8(16) . . . . ?
C00Z C019 C01F N00C 0.6(10) . . . . ?
C00Z C019 C01F C01H -174.6(8) . . . . ?
C00Z C019 C01O C01P 1.6(13) . . . . ?
C00Z C01X C028 F00S -178.2(8) . . . . ?
C00Z C01X C028 C01P 0.6(15) . . . . ?
C010 C018 C022 C01E 1.4(12) . . . . ?
C012 C00U C018 C010 -175.5(8) . . . . ?
C012 C00U C018 C022 0.4(13) . . . . ?
C012 C01Q C01W C01N 0.8(16) . . . . ?
C018 C00U C012 C01Q 175.8(9) . . . . ?
C018 C010 C02A C01V 0.5(12) . . . . ?
C019 C00Z C01X C028 0.1(12) . . . . ?
C019 C01F C01H C026 174.5(8) . . . . ?
C019 C01O C01P C01D 177.0(9) . . . . ?
C019 C01O C01P C028 -0.9(14) . . . . ?
C01D C01P C028 F00S 0.6(15) . . . . ?
C01D C01P C028 C01X -178.1(10) . . . . ?
C01E C01V C02A C010 0.9(14) . . . . ?
C01F N00C C00X C020 2.8(12) . . . . ?
C01F C019 C01O C01P 178.6(8) . . . . ?
C01F C01H C026 C020 -0.8(15) . . . . ?
C01N N00B C00U C012 -1.1(12) . . . . ?
C01N N00B C00U C018 -177.1(7) . . . . ?
C01O C019 C01F N00C -176.7(7) . . . . ?
C01O C019 C01F C01H 8.2(13) . . . . ?
C01O C01P C028 F00S 178.6(8) . . . . ?
C01O C01P C028 C01X -0.2(15) . . . . ?
C01T C01E C01V F00I 1.5(13) . . . . ?
C01T C01E C01V C02A -177.1(9) . . . . ?
C01T C01E C022 C018 175.8(8) . . . . ?
C01V C01E C01T F00F -172.7(9) . . . . ?
C01V C01E C01T F00L 66.9(12) . . . . ?
C01V C01E C01T F00N -54.4(12) . . . . ?
C01V C01E C022 C018 0.0(13) . . . . ?
C01X C00Z C019 C01F -178.5(7) . . . . ?
C01X C00Z C019 C01O -1.2(12) . . . . ?
C022 C01E C01T F00F 11.5(13) . . . . ?
C022 C01E C01T F00L -108.9(10) . . . . ?
C022 C01E C01T F00N 129.8(9) . . . . ?
C022 C01E C01V F00I 177.5(8) . . . . ?
C022 C01E C01V C02A -1.1(14) . . . . ?
C025 C01J C02E C02C -179.3(8) . . . . ?
C02A C010 C018 C00U 174.4(7) . . . . ?
C02A C010 C018 C022 -1.6(11) . . . . ?
C02G C02C C02E C01J -179.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1553325'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 F11 Ir N6'
_chemical_formula_sum            'C32 H16 F11 Ir N6'
_chemical_formula_weight         885.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   13.9402(19)
_cell_length_b                   14.806(2)
_cell_length_c                   17.817(2)
_cell_angle_alpha                78.953(3)
_cell_angle_beta                 83.405(3)
_cell_angle_gamma                70.356(2)
_cell_volume                     3394.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30442
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.356
_diffrn_reflns_theta_min         1.166
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14668
_reflns_number_total             21282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.345
_refine_diff_density_min         -4.011
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         21282
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+45.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F023) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C018(H018), C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021), C024(H024),
 C027(H027), C028(H028), C02B(H02B), C02C(H02C), C02D(H02D), C02G(H02G),
 C02I(H02I), C02J(H02J), C02L(H02L), C02M(H02M), C02P(H02P), C02Q(H02Q),
 C02T(H02T), C02U(H02U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.40265(2) 0.34941(2) 0.37445(2) 0.01983(6) Uani 1 1 d . . . . .
Ir02 Ir 0.86293(2) 0.80665(2) 0.13090(2) 0.01962(6) Uani 1 1 d . . . . .
F003 F 0.4512(4) 0.0258(3) 0.5890(2) 0.0338(10) Uani 1 1 d . . . . .
F004 F 0.1427(4) 0.4928(4) 0.7051(3) 0.0488(14) Uani 1 1 d . . . . .
F005 F 0.0836(4) 0.5563(3) 0.5405(3) 0.0389(11) Uani 1 1 d . . . . .
F006 F 0.9280(5) 1.0576(4) 0.2860(3) 0.0460(13) Uani 1 1 d . . . . .
F007 F 0.9989(5) 1.1958(4) 0.1998(3) 0.0503(14) Uani 1 1 d . . . . .
F008 F 0.4593(4) 1.0068(4) 0.1270(3) 0.0475(13) Uani 1 1 d . . . . .
F009 F 0.1356(4) 0.6372(4) 0.6496(3) 0.0492(14) Uani 1 1 d . . . . .
F00A F 0.4108(4) 0.8902(4) 0.3508(3) 0.0489(14) Uani 1 1 d . . . . .
F00B F 0.3455(4) 0.9296(4) 0.2415(3) 0.0489(14) Uani 1 1 d . . . . .
N00C N 0.8418(4) 0.8851(4) 0.0230(3) 0.0184(10) Uani 1 1 d . . . . .
F00D F 0.2697(4) 0.5448(5) 0.7084(3) 0.0532(15) Uani 1 1 d . . . . .
F00E F 0.8399(5) 1.2592(4) 0.1921(4) 0.0584(17) Uani 1 1 d . . . . .
F00F F 0.9379(5) 1.2522(4) 0.0898(3) 0.0500(14) Uani 1 1 d . . . . .
N00G N 0.8794(4) 0.7432(4) 0.2429(3) 0.0212(11) Uani 1 1 d . . . . .
N00H N 0.5235(4) 0.3349(4) 0.4361(3) 0.0185(10) Uani 1 1 d . . . . .
F00I F 0.3835(4) 1.0344(4) 0.2887(4) 0.0540(15) Uani 1 1 d . . . . .
N00J N 1.0116(4) 0.7261(4) 0.0951(3) 0.0205(11) Uani 1 1 d . . . . .
N00K N 0.8466(4) 0.6738(4) 0.1094(3) 0.0207(11) Uani 1 1 d . . . . .
N00L N 0.2718(4) 0.3611(4) 0.3266(3) 0.0186(10) Uani 1 1 d . . . . .
F00M F 0.5104(5) 0.6888(4) 0.1209(4) 0.0632(18) Uani 1 1 d . . . . .
N00N N 0.4391(4) 0.4587(4) 0.2934(3) 0.0217(11) Uani 1 1 d . . . . .
F00O F 0.2556(5) 0.0119(5) 0.6408(4) 0.0667(19) Uani 1 1 d . . . . .
N00P N 1.1044(4) 0.7384(4) 0.0841(3) 0.0233(11) Uani 1 1 d . . . . .
F00Q F 0.3328(5) -0.0854(4) 0.5639(4) 0.071(2) Uani 1 1 d . . . . .
N00R N 0.4197(5) 0.5568(4) 0.2846(4) 0.0269(13) Uani 1 1 d . . . . .
F00T F 1.3108(4) 0.5867(5) -0.0080(4) 0.0670(19) Uani 1 1 d . . . . .
F00U F 0.1799(5) 0.0043(5) 0.5466(4) 0.073(2) Uani 1 1 d . . . . .
N00V N 0.4957(5) 0.2727(4) 0.2860(3) 0.0230(11) Uani 1 1 d . . . . .
F00W F 0.5535(7) 0.6893(5) 0.2295(4) 0.084(2) Uani 1 1 d . . . . .
C00X C 0.8801(5) 0.9981(4) 0.0809(4) 0.0231(13) Uani 1 1 d . . . . .
N00Z N 1.1210(4) 0.5854(4) 0.0679(3) 0.0240(12) Uani 1 1 d . . . . .
N010 N 0.5308(5) 0.4990(4) 0.1878(4) 0.0287(13) Uani 1 1 d . . . . .
C011 C 0.8869(5) 0.9271(4) 0.1481(4) 0.0195(12) Uani 1 1 d . . . . .
C012 C 0.7183(5) 0.8591(5) 0.1710(4) 0.0232(13) Uani 1 1 d . . . . .
C013 C 0.8549(5) 0.9740(5) 0.0117(4) 0.0213(12) Uani 1 1 d . . . . .
C014 C 0.7916(5) 0.7625(4) 0.2895(4) 0.0199(12) Uani 1 1 d . . . . .
F015 F 1.3022(5) 0.7121(5) 0.0347(6) 0.087(3) Uani 1 1 d . . . . .
C016 C 0.6997(5) 0.8245(5) 0.2480(4) 0.0237(13) Uani 1 1 d . . . . .
C017 C 0.3712(5) 0.2344(4) 0.4379(4) 0.0174(11) Uani 1 1 d . . . . .
C018 C 0.4283(5) 0.1668(4) 0.4956(4) 0.0196(12) Uani 1 1 d . . . . .
H018 H 0.489840 0.172388 0.508990 0.024 Uiso 1 1 calc R . . . .
C019 C 0.4988(5) 0.3704(5) 0.5037(4) 0.0224(13) Uani 1 1 d . . . . .
C01A C 0.3942(6) 0.0917(5) 0.5331(4) 0.0266(15) Uani 1 1 d . . . . .
F01B F 1.3292(5) 0.5748(7) 0.1091(4) 0.089(3) Uani 1 1 d . . . . .
C01C C 0.9350(5) 0.6037(4) 0.0943(4) 0.0197(12) Uani 1 1 d . . . . .
C01D C 0.8439(6) 1.0330(5) -0.0591(4) 0.0279(15) Uani 1 1 d . . . . .
H01D H 0.854171 1.094441 -0.066627 0.033 Uiso 1 1 calc R . . . .
C01E C 0.9743(6) 0.6594(5) 0.3519(4) 0.0253(14) Uani 1 1 d . . . . .
H01E H 1.038656 0.623475 0.372580 0.030 Uiso 1 1 calc R . . . .
C01F C 1.1648(5) 0.6528(5) 0.0677(4) 0.0254(14) Uani 1 1 d . . . . .
C01G C 1.0226(5) 0.6354(4) 0.0853(4) 0.0200(12) Uani 1 1 d . . . . .
C01H C 0.9372(6) 0.5103(5) 0.0902(4) 0.0249(14) Uani 1 1 d . . . . .
H01H H 0.999866 0.461911 0.079974 0.030 Uiso 1 1 calc R . . . .
C01I C 0.7593(6) 0.6518(5) 0.1189(4) 0.0264(14) Uani 1 1 d . . . . .
H01I H 0.696866 0.700839 0.128515 0.032 Uiso 1 1 calc R . . . .
C01J C 0.3051(6) 0.0808(5) 0.5191(5) 0.0313(17) Uani 1 1 d . . . . .
C01K C 0.2815(6) 0.2206(5) 0.4198(4) 0.0253(14) Uani 1 1 d . . . . .
C01L C 0.5045(5) 0.4278(5) 0.2348(4) 0.0220(13) Uani 1 1 d . . . . .
C01M C 0.3280(6) 0.4225(5) 0.4589(4) 0.0219(13) Uani 1 1 d . . . . .
C01N C 0.3902(5) 0.4184(5) 0.5171(4) 0.0223(13) Uani 1 1 d . . . . .
C01O C 0.9682(5) 0.6932(5) 0.2739(4) 0.0240(13) Uani 1 1 d . . . . .
H01O H 1.028865 0.680324 0.241744 0.029 Uiso 1 1 calc R . . . .
C01P C 0.7578(6) 0.5596(5) 0.1150(4) 0.0277(15) Uani 1 1 d . . . . .
H01P H 0.695189 0.545840 0.121776 0.033 Uiso 1 1 calc R . . . .
C01Q C 0.6335(6) 0.9216(5) 0.1307(4) 0.0294(15) Uani 1 1 d . . . . .
H01Q H 0.642016 0.947371 0.078248 0.035 Uiso 1 1 calc R . . . .
C01R C 0.3491(6) 0.4586(5) 0.5826(4) 0.0290(15) Uani 1 1 d . . . . .
H01R H 0.392656 0.454260 0.621393 0.035 Uiso 1 1 calc R . . . .
C01S C 0.9049(6) 0.9484(5) 0.2169(4) 0.0279(15) Uani 1 1 d . . . . .
H01S H 0.910117 0.901912 0.262409 0.033 Uiso 1 1 calc R . . . .
C01T C 0.5749(6) 0.3593(5) 0.5516(5) 0.0307(16) Uani 1 1 d . . . . .
H01T H 0.557481 0.384004 0.598558 0.037 Uiso 1 1 calc R . . . .
C01U C 0.8178(6) 0.8549(5) -0.0359(5) 0.0293(15) Uani 1 1 d . . . . .
H01U H 0.810112 0.792383 -0.028313 0.035 Uiso 1 1 calc R . . . .
C01V C 0.8475(6) 0.4887(5) 0.1012(4) 0.0296(16) Uani 1 1 d . . . . .
H01V H 0.847910 0.424923 0.099159 0.036 Uiso 1 1 calc R . . . .
C01W C 0.6218(5) 0.2926(5) 0.4157(4) 0.0236(13) Uani 1 1 d . . . . .
H01W H 0.638825 0.270857 0.367629 0.028 Uiso 1 1 calc R . . . .
C01X C 0.9149(6) 1.0369(5) 0.2184(4) 0.0302(16) Uani 1 1 d . . . . .
C01Y C 0.2454(6) 0.5049(5) 0.5920(4) 0.0290(16) Uani 1 1 d . . . . .
C01Z C 0.1404(7) 0.2919(7) 0.3304(5) 0.041(2) Uani 1 1 d . . . . .
H01Z H 0.111853 0.241892 0.351243 0.049 Uiso 1 1 calc R . . . .
C020 C 0.6760(7) 0.3126(6) 0.5319(5) 0.0345(17) Uani 1 1 d . . . . .
H020 H 0.728190 0.303359 0.565198 0.041 Uiso 1 1 calc R . . . .
C021 C 0.8945(5) 1.0865(5) 0.0840(4) 0.0266(14) Uani 1 1 d . . . . .
H021 H 0.892892 1.132418 0.038554 0.032 Uiso 1 1 calc R . . . .
C022 C 0.2291(7) 0.2932(6) 0.3588(5) 0.0376(19) Uani 1 1 d . . . . .
F023 F 0.3950(6) 0.7415(4) 0.2026(6) 0.102(3) Uani 1 1 d . U . . .
C024 C 0.8875(5) 0.6777(5) 0.3993(4) 0.0254(14) Uani 1 1 d . . . . .
H024 H 0.890892 0.656043 0.452936 0.030 Uiso 1 1 calc R . . . .
C025 C 0.1855(6) 0.5119(5) 0.5328(4) 0.0278(15) Uani 1 1 d . . . . .
C026 C 0.4758(5) 0.5752(5) 0.2215(4) 0.0263(14) Uani 1 1 d . . . . .
C027 C 0.6030(5) 0.8488(5) 0.2833(4) 0.0255(14) Uani 1 1 d . . . . .
H027 H 0.593164 0.822611 0.335477 0.031 Uiso 1 1 calc R . . . .
C028 C 0.7953(5) 0.7282(5) 0.3672(4) 0.0261(14) Uani 1 1 d . . . . .
H028 H 0.734013 0.739476 0.398661 0.031 Uiso 1 1 calc R . . . .
C029 C 0.9109(6) 1.1071(5) 0.1527(4) 0.0264(14) Uani 1 1 d . . . . .
C02A C 0.5387(6) 0.9452(5) 0.1672(5) 0.0316(16) Uani 1 1 d . . . . .
C02B C 0.2240(6) 0.4724(5) 0.4673(4) 0.0266(14) Uani 1 1 d . . . . .
H02B H 0.179986 0.479026 0.428179 0.032 Uiso 1 1 calc R . . . .
C02C C 0.2483(6) 0.1451(5) 0.4610(4) 0.0293(15) Uani 1 1 d . . . . .
H02C H 0.186788 0.138049 0.449100 0.035 Uiso 1 1 calc R . . . .
C02D C 0.2268(6) 0.4308(6) 0.2698(4) 0.0301(15) Uani 1 1 d . . . . .
H02D H 0.258049 0.478527 0.248125 0.036 Uiso 1 1 calc R . . . .
C02E C 0.5212(5) 0.9107(5) 0.2433(5) 0.0282(15) Uani 1 1 d . . . . .
C02F C 0.5347(6) 0.3254(5) 0.2287(4) 0.0262(14) Uani 1 1 d . . . . .
C02G C 0.6990(6) 0.2798(5) 0.4628(5) 0.0325(16) Uani 1 1 d . . . . .
H02G H 0.767924 0.248347 0.447431 0.039 Uiso 1 1 calc R . . . .
C02H C 0.9222(7) 1.2026(5) 0.1587(5) 0.0355(18) Uani 1 1 d . . . . .
C02I C 0.8174(7) 0.9999(6) -0.1190(4) 0.0358(18) Uani 1 1 d . . . . .
H02I H 0.808774 1.038958 -0.168223 0.043 Uiso 1 1 calc R . . . .
C02J C 0.0938(7) 0.3649(7) 0.2708(5) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.033200 0.365676 0.250856 0.050 Uiso 1 1 calc R . . . .
C02K C 0.4162(6) 0.9416(6) 0.2810(5) 0.0351(18) Uani 1 1 d . . . . .
C02L C 0.8038(7) 0.9109(6) -0.1068(5) 0.0371(18) Uani 1 1 d . . . . .
H02L H 0.784848 0.888087 -0.147373 0.045 Uiso 1 1 calc R . . . .
C02M C 0.5213(6) 0.1760(5) 0.2874(4) 0.0279(15) Uani 1 1 d . . . . .
H02M H 0.493653 0.138023 0.327468 0.034 Uiso 1 1 calc R . . . .
C02N C 0.2673(7) 0.0033(6) 0.5668(6) 0.045(2) Uani 1 1 d . . . . .
C02P C 0.5996(7) 0.2851(6) 0.1702(5) 0.0376(19) Uani 1 1 d . . . . .
H02P H 0.625065 0.324505 0.129902 0.045 Uiso 1 1 calc R . . . .
C02Q C 0.5874(7) 0.1315(6) 0.2314(5) 0.039(2) Uani 1 1 d . . . . .
H02Q H 0.606103 0.063142 0.233620 0.047 Uiso 1 1 calc R . . . .
C02R C 0.1989(7) 0.5448(6) 0.6639(5) 0.039(2) Uani 1 1 d . . . . .
C02S C 1.2768(6) 0.6328(6) 0.0515(6) 0.0381(19) Uani 1 1 d . . . . .
C02T C 0.1381(6) 0.4357(7) 0.2420(5) 0.0382(19) Uani 1 1 d . . . . .
H02T H 0.106910 0.487551 0.202965 0.046 Uiso 1 1 calc R . . . .
C02U C 0.6262(7) 0.1867(6) 0.1720(5) 0.041(2) Uani 1 1 d . . . . .
H02U H 0.670746 0.156767 0.132832 0.050 Uiso 1 1 calc R . . . .
C02V C 0.4814(8) 0.6750(6) 0.1937(7) 0.052(3) 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
Ir01 N00H 2.045(6) . ?
Ir01 N00L 2.043(5) . ?
Ir01 N00N 2.110(5) . ?
Ir01 N00V 2.163(5) . ?
Ir01 C017 2.005(6) . ?
Ir01 C01M 2.006(6) . ?
Ir02 N00C 2.044(6) . ?
Ir02 N00G 2.040(6) . ?
Ir02 N00J 2.110(5) . ?
Ir02 N00K 2.163(5) . ?
Ir02 C011 2.004(6) . ?
Ir02 C012 2.002(7) . ?
F003 C01A 1.366(8) . ?
F004 C02R 1.342(10) . ?
F005 C025 1.354(8) . ?
F006 C01X 1.344(8) . ?
F007 C02H 1.329(10) . ?
F008 C02A 1.351(9) . ?
F009 C02R 1.349(10) . ?
F00A C02K 1.337(11) . ?
F00B C02K 1.349(10) . ?
N00C C013 1.363(8) . ?
N00C C01U 1.331(9) . ?
F00D C02R 1.335(11) . ?
F00E C02H 1.327(10) . ?
F00F C02H 1.339(9) . ?
N00G C014 1.375(8) . ?
N00G C01O 1.329(9) . ?
N00H C019 1.368(8) . ?
N00H C01W 1.341(8) . ?
F00I C02K 1.324(9) . ?
N00J N00P 1.353(8) . ?
N00J C01G 1.342(8) . ?
N00K C01C 1.357(8) . ?
N00K C01I 1.347(9) . ?
N00L C022 1.342(9) . ?
N00L C02D 1.339(9) . ?
F00M C02V 1.313(12) . ?
N00N N00R 1.366(7) . ?
N00N C01L 1.347(8) . ?
F00O C02N 1.334(12) . ?
N00P C01F 1.329(9) . ?
F00Q C02N 1.331(10) . ?
N00R C026 1.331(9) . ?
F00T C02S 1.327(10) . ?
F00U C02N 1.305(12) . ?
N00V C02F 1.343(9) . ?
N00V C02M 1.350(9) . ?
F00W C02V 1.343(13) . ?
C00X C011 1.422(9) . ?
C00X C013 1.457(10) . ?
C00X C021 1.401(9) . ?
N00Z C01F 1.332(9) . ?
N00Z C01G 1.353(8) . ?
N010 C01L 1.341(9) . ?
N010 C026 1.339(9) . ?
C011 C01S 1.392(9) . ?
C012 C016 1.396(10) . ?
C012 C01Q 1.405(10) . ?
C013 C01D 1.383(10) . ?
C014 C016 1.483(10) . ?
C014 C028 1.381(10) . ?
F015 C02S 1.309(10) . ?
C016 C027 1.380(9) . ?
C017 C018 1.397(9) . ?
C017 C01K 1.413(10) . ?
C018 H018 0.9500 . ?
C018 C01A 1.379(9) . ?
C019 C01N 1.453(10) . ?
C019 C01T 1.385(10) . ?
C01A C01J 1.361(11) . ?
F01B C02S 1.318(11) . ?
C01C C01G 1.432(9) . ?
C01C C01H 1.388(9) . ?
C01D H01D 0.9500 . ?
C01D C02I 1.388(11) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.387(10) . ?
C01E C024 1.372(9) . ?
C01F C02S 1.493(11) . ?
C01H H01H 0.9500 . ?
C01H C01V 1.375(11) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.387(9) . ?
C01J C02C 1.380(11) . ?
C01J C02N 1.498(10) . ?
C01K C022 1.441(12) . ?
C01K C02C 1.400(10) . ?
C01L C02F 1.452(9) . ?
C01M C01N 1.407(10) . ?
C01M C02B 1.394(10) . ?
C01N C01R 1.389(9) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01V 1.369(10) . ?
C01Q H01Q 0.9500 . ?
C01Q C02A 1.368(11) . ?
C01R H01R 0.9500 . ?
C01R C01Y 1.382(11) . ?
C01S H01S 0.9500 . ?
C01S C01X 1.370(10) . ?
C01T H01T 0.9500 . ?
C01T C020 1.383(12) . ?
C01U H01U 0.9500 . ?
C01U C02L 1.367(11) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02G 1.380(11) . ?
C01X C029 1.401(10) . ?
C01Y C025 1.385(11) . ?
C01Y C02R 1.501(10) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.396(13) . ?
C01Z C02J 1.401(13) . ?
C020 H020 0.9500 . ?
C020 C02G 1.373(11) . ?
C021 H021 0.9500 . ?
C021 C029 1.378(10) . ?
F023 C02V 1.290(11) . ?
C024 H024 0.9500 . ?
C024 C028 1.377(10) . ?
C025 C02B 1.379(10) . ?
C026 C02V 1.491(10) . ?
C027 H027 0.9500 . ?
C027 C02E 1.373(11) . ?
C028 H028 0.9500 . ?
C029 C02H 1.500(10) . ?
C02A C02E 1.378(12) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02T 1.358(11) . ?
C02E C02K 1.498(10) . ?
C02F C02P 1.385(10) . ?
C02G H02G 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02L 1.367(12) . ?
C02J H02J 0.9500 . ?
C02J C02T 1.378(13) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02Q 1.384(10) . ?
C02P H02P 0.9500 . ?
C02P C02U 1.372(11) . ?
C02Q H02Q 0.9500 . ?
C02Q C02U 1.383(12) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?

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
N00H Ir01 N00N 90.2(2) . . ?
N00H Ir01 N00V 94.6(2) . . ?
N00L Ir01 N00H 172.4(2) . . ?
N00L Ir01 N00N 95.8(2) . . ?
N00L Ir01 N00V 91.4(2) . . ?
N00N Ir01 N00V 75.7(2) . . ?
C017 Ir01 N00H 94.3(2) . . ?
C017 Ir01 N00L 80.4(2) . . ?
C017 Ir01 N00N 171.1(2) . . ?
C017 Ir01 N00V 96.3(2) . . ?
C017 Ir01 C01M 86.0(2) . . ?
C01M Ir01 N00H 80.4(3) . . ?
C01M Ir01 N00L 93.7(3) . . ?
C01M Ir01 N00N 102.3(2) . . ?
C01M Ir01 N00V 174.7(3) . . ?
N00C Ir02 N00J 89.7(2) . . ?
N00C Ir02 N00K 98.7(2) . . ?
N00G Ir02 N00C 173.4(2) . . ?
N00G Ir02 N00J 94.1(2) . . ?
N00G Ir02 N00K 87.4(2) . . ?
N00J Ir02 N00K 76.2(2) . . ?
C011 Ir02 N00C 80.7(2) . . ?
C011 Ir02 N00G 93.4(2) . . ?
C011 Ir02 N00J 100.4(2) . . ?
C011 Ir02 N00K 176.5(2) . . ?
C012 Ir02 N00C 96.3(3) . . ?
C012 Ir02 N00G 80.8(3) . . ?
C012 Ir02 N00J 169.4(2) . . ?
C012 Ir02 N00K 94.3(2) . . ?
C012 Ir02 C011 89.2(3) . . ?
C013 N00C Ir02 116.4(4) . . ?
C01U N00C Ir02 124.8(5) . . ?
C01U N00C C013 118.8(6) . . ?
C014 N00G Ir02 115.7(5) . . ?
C01O N00G Ir02 124.8(4) . . ?
C01O N00G C014 119.2(6) . . ?
C019 N00H Ir01 115.5(4) . . ?
C01W N00H Ir01 125.1(5) . . ?
C01W N00H C019 119.4(6) . . ?
N00P N00J Ir02 136.7(4) . . ?
C01G N00J Ir02 114.7(4) . . ?
C01G N00J N00P 108.3(5) . . ?
C01C N00K Ir02 115.4(4) . . ?
C01I N00K Ir02 125.5(4) . . ?
C01I N00K C01C 118.6(6) . . ?
C022 N00L Ir01 114.2(5) . . ?
C02D N00L Ir01 125.5(5) . . ?
C02D N00L C022 120.2(7) . . ?
N00R N00N Ir01 137.5(4) . . ?
C01L N00N Ir01 115.8(4) . . ?
C01L N00N N00R 106.5(5) . . ?
C01F N00P N00J 102.5(5) . . ?
C026 N00R N00N 103.2(5) . . ?
C02F N00V Ir01 116.6(4) . . ?
C02F N00V C02M 118.8(6) . . ?
C02M N00V Ir01 124.5(5) . . ?
C011 C00X C013 116.2(6) . . ?
C021 C00X C011 120.2(7) . . ?
C021 C00X C013 123.6(6) . . ?
C01F N00Z C01G 100.4(5) . . ?
C026 N010 C01L 100.0(6) . . ?
C00X C011 Ir02 113.6(5) . . ?
C01S C011 Ir02 127.5(5) . . ?
C01S C011 C00X 118.8(6) . . ?
C016 C012 Ir02 115.0(5) . . ?
C016 C012 C01Q 116.6(6) . . ?
C01Q C012 Ir02 128.3(5) . . ?
N00C C013 C00X 113.1(6) . . ?
N00C C013 C01D 121.6(6) . . ?
C01D C013 C00X 125.4(6) . . ?
N00G C014 C016 113.2(6) . . ?
N00G C014 C028 120.4(6) . . ?
C028 C014 C016 126.4(6) . . ?
C012 C016 C014 115.0(6) . . ?
C027 C016 C012 122.3(7) . . ?
C027 C016 C014 122.6(7) . . ?
C018 C017 Ir01 127.6(5) . . ?
C018 C017 C01K 117.5(6) . . ?
C01K C017 Ir01 114.9(5) . . ?
C017 C018 H018 120.4 . . ?
C01A C018 C017 119.2(7) . . ?
C01A C018 H018 120.4 . . ?
N00H C019 C01N 113.8(6) . . ?
N00H C019 C01T 119.9(6) . . ?
C01T C019 C01N 126.3(6) . . ?
F003 C01A C018 118.5(7) . . ?
C01J C01A F003 117.7(7) . . ?
C01J C01A C018 123.8(7) . . ?
N00K C01C C01G 113.6(5) . . ?
N00K C01C C01H 121.5(6) . . ?
C01H C01C C01G 124.9(6) . . ?
C013 C01D H01D 121.0 . . ?
C013 C01D C02I 118.1(7) . . ?
C02I C01D H01D 121.0 . . ?
C01O C01E H01E 120.0 . . ?
C024 C01E H01E 120.0 . . ?
C024 C01E C01O 120.0(7) . . ?
N00P C01F N00Z 117.0(6) . . ?
N00P C01F C02S 121.3(7) . . ?
N00Z C01F C02S 121.7(6) . . ?
N00J C01G N00Z 111.7(6) . . ?
N00J C01G C01C 119.4(6) . . ?
N00Z C01G C01C 128.8(6) . . ?
C01C C01H H01H 120.4 . . ?
C01V C01H C01C 119.2(6) . . ?
C01V C01H H01H 120.4 . . ?
N00K C01I H01I 119.0 . . ?
N00K C01I C01P 122.0(7) . . ?
C01P C01I H01I 119.0 . . ?
C01A C01J C02C 118.2(7) . . ?
C01A C01J C02N 121.2(8) . . ?
C02C C01J C02N 120.5(8) . . ?
C017 C01K C022 113.2(6) . . ?
C02C C01K C017 121.1(7) . . ?
C02C C01K C022 125.6(7) . . ?
N00N C01L C02F 117.9(6) . . ?
N010 C01L N00N 113.6(6) . . ?
N010 C01L C02F 128.5(6) . . ?
C01N C01M Ir01 114.1(5) . . ?
C02B C01M Ir01 128.0(5) . . ?
C02B C01M C01N 117.8(6) . . ?
C01M C01N C019 115.8(6) . . ?
C01R C01N C019 122.9(7) . . ?
C01R C01N C01M 121.3(7) . . ?
N00G C01O C01E 121.7(6) . . ?
N00G C01O H01O 119.2 . . ?
C01E C01O H01O 119.2 . . ?
C01I C01P H01P 120.4 . . ?
C01V C01P C01I 119.2(7) . . ?
C01V C01P H01P 120.4 . . ?
C012 C01Q H01Q 120.0 . . ?
C02A C01Q C012 119.9(7) . . ?
C02A C01Q H01Q 120.0 . . ?
C01N C01R H01R 119.7 . . ?
C01Y C01R C01N 120.6(7) . . ?
C01Y C01R H01R 119.7 . . ?
C011 C01S H01S 120.3 . . ?
C01X C01S C011 119.4(7) . . ?
C01X C01S H01S 120.3 . . ?
C019 C01T H01T 119.7 . . ?
C020 C01T C019 120.7(7) . . ?
C020 C01T H01T 119.7 . . ?
N00C C01U H01U 118.9 . . ?
N00C C01U C02L 122.3(7) . . ?
C02L C01U H01U 118.9 . . ?
C01H C01V H01V 120.2 . . ?
C01P C01V C01H 119.6(6) . . ?
C01P C01V H01V 120.2 . . ?
N00H C01W H01W 119.1 . . ?
N00H C01W C02G 121.8(7) . . ?
C02G C01W H01W 119.1 . . ?
F006 C01X C01S 118.5(7) . . ?
F006 C01X C029 118.7(6) . . ?
C01S C01X C029 122.8(7) . . ?
C01R C01Y C025 117.5(7) . . ?
C01R C01Y C02R 121.4(8) . . ?
C025 C01Y C02R 121.1(7) . . ?
C022 C01Z H01Z 120.3 . . ?
C022 C01Z C02J 119.4(8) . . ?
C02J C01Z H01Z 120.3 . . ?
C01T C020 H020 120.8 . . ?
C02G C020 C01T 118.3(7) . . ?
C02G C020 H020 120.8 . . ?
C00X C021 H021 119.8 . . ?
C029 C021 C00X 120.4(7) . . ?
C029 C021 H021 119.8 . . ?
N00L C022 C01K 117.2(7) . . ?
N00L C022 C01Z 119.9(8) . . ?
C01Z C022 C01K 122.8(7) . . ?
C01E C024 H024 120.8 . . ?
C01E C024 C028 118.5(7) . . ?
C028 C024 H024 120.8 . . ?
F005 C025 C01Y 118.8(6) . . ?
F005 C025 C02B 117.9(7) . . ?
C02B C025 C01Y 123.3(7) . . ?
N00R C026 N010 116.7(6) . . ?
N00R C026 C02V 120.8(7) . . ?
N010 C026 C02V 122.4(7) . . ?
C016 C027 H027 119.9 . . ?
C02E C027 C016 120.2(7) . . ?
C02E C027 H027 119.9 . . ?
C014 C028 H028 119.9 . . ?
C024 C028 C014 120.3(6) . . ?
C024 C028 H028 119.9 . . ?
C01X C029 C02H 119.9(7) . . ?
C021 C029 C01X 118.4(6) . . ?
C021 C029 C02H 121.8(7) . . ?
F008 C02A C01Q 118.2(7) . . ?
F008 C02A C02E 118.8(7) . . ?
C01Q C02A C02E 123.0(7) . . ?
C01M C02B H02B 120.3 . . ?
C025 C02B C01M 119.4(7) . . ?
C025 C02B H02B 120.3 . . ?
C01J C02C C01K 120.0(7) . . ?
C01J C02C H02C 120.0 . . ?
C01K C02C H02C 120.0 . . ?
N00L C02D H02D 118.8 . . ?
N00L C02D C02T 122.4(8) . . ?
C02T C02D H02D 118.8 . . ?
C027 C02E C02A 117.9(7) . . ?
C027 C02E C02K 121.4(8) . . ?
C02A C02E C02K 120.7(7) . . ?
N00V C02F C01L 113.7(6) . . ?
N00V C02F C02P 122.8(6) . . ?
C02P C02F C01L 123.5(7) . . ?
C01W C02G H02G 120.1 . . ?
C020 C02G C01W 119.9(7) . . ?
C020 C02G H02G 120.1 . . ?
F007 C02H F00F 106.0(7) . . ?
F007 C02H C029 114.6(7) . . ?
F00E C02H F007 104.9(7) . . ?
F00E C02H F00F 107.2(7) . . ?
F00E C02H C029 111.9(7) . . ?
F00F C02H C029 111.8(6) . . ?
C01D C02I H02I 120.1 . . ?
C02L C02I C01D 119.8(8) . . ?
C02L C02I H02I 120.1 . . ?
C01Z C02J H02J 120.8 . . ?
C02T C02J C01Z 118.4(8) . . ?
C02T C02J H02J 120.8 . . ?
F00A C02K F00B 105.5(7) . . ?
F00A C02K C02E 112.2(7) . . ?
F00B C02K C02E 112.7(7) . . ?
F00I C02K F00A 107.0(7) . . ?
F00I C02K F00B 105.9(7) . . ?
F00I C02K C02E 112.9(7) . . ?
C01U C02L H02L 120.3 . . ?
C02I C02L C01U 119.4(8) . . ?
C02I C02L H02L 120.3 . . ?
N00V C02M H02M 119.6 . . ?
N00V C02M C02Q 120.9(7) . . ?
C02Q C02M H02M 119.6 . . ?
F00O C02N C01J 111.6(8) . . ?
F00Q C02N F00O 105.3(8) . . ?
F00Q C02N C01J 112.2(7) . . ?
F00U C02N F00O 107.1(8) . . ?
F00U C02N F00Q 107.0(8) . . ?
F00U C02N C01J 113.2(8) . . ?
C02F C02P H02P 120.8 . . ?
C02U C02P C02F 118.3(7) . . ?
C02U C02P H02P 120.8 . . ?
C02M C02Q H02Q 120.1 . . ?
C02U C02Q C02M 119.8(7) . . ?
C02U C02Q H02Q 120.1 . . ?
F004 C02R F009 106.1(7) . . ?
F004 C02R C01Y 111.3(6) . . ?
F009 C02R C01Y 112.5(7) . . ?
F00D C02R F004 107.9(8) . . ?
F00D C02R F009 106.8(7) . . ?
F00D C02R C01Y 111.9(7) . . ?
F00T C02S C01F 111.8(7) . . ?
F015 C02S F00T 105.7(8) . . ?
F015 C02S F01B 109.4(9) . . ?
F015 C02S C01F 112.9(7) . . ?
F01B C02S F00T 105.0(8) . . ?
F01B C02S C01F 111.6(7) . . ?
C02D C02T C02J 119.5(8) . . ?
C02D C02T H02T 120.3 . . ?
C02J C02T H02T 120.3 . . ?
C02P C02U C02Q 119.3(7) . . ?
C02P C02U H02U 120.3 . . ?
C02Q C02U H02U 120.3 . . ?
F00M C02V F00W 104.0(7) . . ?
F00M C02V C026 112.9(8) . . ?
F00W C02V C026 110.2(9) . . ?
F023 C02V F00M 106.9(10) . . ?
F023 C02V F00W 110.1(9) . . ?
F023 C02V C026 112.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553323'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H18 F12 Ir1 N3)'
_chemical_formula_sum            'C36 H18 F12 Ir N3'
_chemical_formula_weight         912.73
_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'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.6723(14)
_cell_length_b                   15.6723(14)
_cell_length_c                   56.758(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12073(2)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.46
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            47779
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.634
_diffrn_reflns_theta_min         1.076
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7856
_reflns_number_total             9816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.404
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+115.8132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C010(H010)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.666667 0.333333 0.76424(2) 0.01543(5) Uani 1 3 d S T P . .
Ir02 Ir 0.333333 0.666667 0.73995(2) 0.01619(5) Uani 1 3 d S T P . .
F003 F 0.75215(18) 0.60465(18) 0.83329(4) 0.0321(5) Uani 1 1 d . . . . .
F004 F 0.48215(19) 0.5404(2) 0.67054(4) 0.0361(6) Uani 1 1 d . . . . .
F005 F 0.5551(2) 0.6797(2) 0.80714(5) 0.0503(8) Uani 1 1 d . . . . .
F006 F 0.6596(2) 0.5463(2) 0.68774(5) 0.0478(7) Uani 1 1 d . . . . .
F007 F 0.5987(2) 0.6428(2) 0.83961(5) 0.0500(7) Uani 1 1 d . . . . .
N008 N 0.5601(2) 0.3488(2) 0.74454(5) 0.0175(5) Uani 1 1 d . . . . .
F009 F 0.7064(2) 0.7558(2) 0.81755(6) 0.0504(7) Uani 1 1 d . . . . .
F00A F 0.6851(2) 0.6642(3) 0.66474(5) 0.0526(8) Uani 1 1 d . . . . .
F00B F 0.7613(2) 0.6941(3) 0.69764(6) 0.0621(9) Uani 1 1 d . . . . .
N00C N 0.4624(2) 0.7613(2) 0.75939(5) 0.0214(6) Uani 1 1 d . . . . .
C00D C 0.4344(2) 0.6534(2) 0.72125(5) 0.0184(6) Uani 1 1 d . . . . .
C00E C 0.5989(2) 0.4730(2) 0.77316(6) 0.0182(6) Uani 1 1 d . . . . .
C00F C 0.5418(2) 0.4195(2) 0.75219(6) 0.0188(6) Uani 1 1 d . . . . .
C00G C 0.6632(2) 0.4418(2) 0.78239(5) 0.0173(6) Uani 1 1 d . . . . .
C00H C 0.5328(3) 0.7081(3) 0.72972(6) 0.0233(7) Uani 1 1 d . . . . .
C00I C 0.4746(3) 0.4383(3) 0.74034(6) 0.0244(7) Uani 1 1 d . . . . .
H00I H 0.463632 0.489684 0.745501 0.029 Uiso 1 1 calc R . . . .
C00J C 0.5934(3) 0.6460(3) 0.69901(6) 0.0254(7) Uani 1 1 d . . . . .
C00K C 0.5882(3) 0.5468(3) 0.78382(6) 0.0223(6) Uani 1 1 d . . . . .
H00K H 0.545599 0.566881 0.777029 0.027 Uiso 1 1 calc R . . . .
C00L C 0.7021(3) 0.5611(3) 0.81321(6) 0.0232(7) Uani 1 1 d . . . . .
C00M C 0.4985(3) 0.5956(3) 0.69033(6) 0.0251(7) Uani 1 1 d . . . . .
C00N C 0.6393(3) 0.5915(3) 0.80434(6) 0.0233(7) Uani 1 1 d . . . . .
C00O C 0.5470(3) 0.7700(3) 0.75048(6) 0.0243(7) Uani 1 1 d . . . . .
C00P C 0.5107(3) 0.2940(3) 0.72575(6) 0.0255(7) Uani 1 1 d . . . . .
H00P H 0.523709 0.243899 0.720601 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.6098(3) 0.7034(3) 0.71906(6) 0.0269(7) Uani 1 1 d . . . . .
H00Q H 0.674335 0.739591 0.725476 0.032 Uiso 1 1 calc R . . . .
C00R C 0.5544(3) 0.8768(3) 0.78959(7) 0.0352(9) Uani 1 1 d . . . . .
H00R H 0.555339 0.912494 0.803204 0.042 Uiso 1 1 calc R . . . .
C00S C 0.7163(3) 0.4897(3) 0.80289(6) 0.0214(6) Uani 1 1 d . . . . .
H00S H 0.761604 0.472857 0.809535 0.026 Uiso 1 1 calc R . . . .
C00T C 0.4243(3) 0.3813(3) 0.72101(7) 0.0292(8) Uani 1 1 d . . . . .
H00T H 0.378117 0.392977 0.712896 0.035 Uiso 1 1 calc R . . . .
C00U C 0.4665(3) 0.8129(3) 0.77877(6) 0.0251(7) Uani 1 1 d . . . . .
H00U H 0.406935 0.804984 0.785163 0.030 Uiso 1 1 calc R . . . .
C00V C 0.4418(3) 0.3075(3) 0.71361(7) 0.0318(8) Uani 1 1 d . . . . .
H00V H 0.407350 0.267004 0.700533 0.038 Uiso 1 1 calc R . . . .
C00W C 0.4194(3) 0.5961(3) 0.70083(6) 0.0222(6) Uani 1 1 d . . . . .
H00W H 0.355205 0.558137 0.694363 0.027 Uiso 1 1 calc R . . . .
C00X C 0.6379(3) 0.8344(3) 0.76093(8) 0.0372(10) Uani 1 1 d . . . . .
H00X H 0.696947 0.840827 0.754593 0.045 Uiso 1 1 calc R . . . .
C00Y C 0.6257(3) 0.6670(3) 0.81694(7) 0.0335(9) Uani 1 1 d . . . . .
C00Z C 0.6734(3) 0.6372(4) 0.68752(7) 0.0348(9) Uani 1 1 d . . . . .
C010 C 0.6415(3) 0.8884(4) 0.78040(8) 0.0410(11) Uani 1 1 d . . . . .
H010 H 0.702853 0.933098 0.787455 0.049 Uiso 1 1 calc R . . . .


_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
Ir01 N008 2.122(3) 2_655 ?
Ir01 N008 2.122(3) . ?
Ir01 N008 2.122(3) 3_665 ?
Ir01 C00G 2.011(3) 3_665 ?
Ir01 C00G 2.011(3) 2_655 ?
Ir01 C00G 2.012(3) . ?
Ir02 N00C 2.124(3) 2_665 ?
Ir02 N00C 2.124(3) 3_565 ?
Ir02 N00C 2.123(3) . ?
Ir02 C00D 2.002(3) . ?
Ir02 C00D 2.002(3) 3_565 ?
Ir02 C00D 2.002(3) 2_665 ?
F003 C00L 1.358(4) . ?
F004 C00M 1.362(4) . ?
F005 C00Y 1.340(5) . ?
F006 C00Z 1.330(5) . ?
F007 C00Y 1.348(5) . ?
N008 C00F 1.347(4) . ?
N008 C00P 1.345(4) . ?
F009 C00Y 1.334(5) . ?
F00A C00Z 1.344(5) . ?
F00B C00Z 1.339(6) . ?
N00C C00O 1.361(5) . ?
N00C C00U 1.347(4) . ?
C00D C00H 1.421(5) . ?
C00D C00W 1.412(5) . ?
C00E C00F 1.473(4) . ?
C00E C00G 1.422(4) . ?
C00E C00K 1.388(5) . ?
C00F C00I 1.399(5) . ?
C00G C00S 1.409(4) . ?
C00H C00O 1.471(5) . ?
C00H C00Q 1.385(5) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.385(5) . ?
C00J C00M 1.380(5) . ?
C00J C00Q 1.392(5) . ?
C00J C00Z 1.480(5) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.389(5) . ?
C00L C00N 1.385(5) . ?
C00L C00S 1.377(5) . ?
C00M C00W 1.379(5) . ?
C00N C00Y 1.486(5) . ?
C00O C00X 1.401(5) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.384(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.378(5) . ?
C00R C010 1.384(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.381(6) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C010 1.376(6) . ?
C010 H010 0.9500 . ?

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
N008 Ir01 N008 94.82(10) . 3_665 ?
N008 Ir01 N008 94.82(10) 2_655 . ?
N008 Ir01 N008 94.82(10) 2_655 3_665 ?
C00G Ir01 N008 172.92(12) 3_665 . ?
C00G Ir01 N008 79.52(12) 3_665 3_665 ?
C00G Ir01 N008 79.52(12) 2_655 2_655 ?
C00G Ir01 N008 172.92(12) 2_655 3_665 ?
C00G Ir01 N008 172.91(12) . 2_655 ?
C00G Ir01 N008 89.94(12) 3_665 2_655 ?
C00G Ir01 N008 89.93(12) 2_655 . ?
C00G Ir01 N008 79.52(12) . . ?
C00G Ir01 N008 89.94(12) . 3_665 ?
C00G Ir01 C00G 96.10(12) 3_665 2_655 ?
C00G Ir01 C00G 96.10(12) 3_665 . ?
C00G Ir01 C00G 96.10(12) 2_655 . ?
N00C Ir02 N00C 95.45(11) 2_665 3_565 ?
N00C Ir02 N00C 95.45(11) . 3_565 ?
N00C Ir02 N00C 95.45(11) 2_665 . ?
C00D Ir02 N00C 90.81(12) 3_565 2_665 ?
C00D Ir02 N00C 79.70(12) . . ?
C00D Ir02 N00C 172.44(12) 2_665 3_565 ?
C00D Ir02 N00C 172.44(12) 3_565 . ?
C00D Ir02 N00C 79.70(12) 3_565 3_565 ?
C00D Ir02 N00C 172.44(13) . 2_665 ?
C00D Ir02 N00C 79.70(12) 2_665 2_665 ?
C00D Ir02 N00C 90.81(12) 2_665 . ?
C00D Ir02 N00C 90.81(12) . 3_565 ?
C00D Ir02 C00D 94.49(12) 2_665 3_565 ?
C00D Ir02 C00D 94.48(12) 3_565 . ?
C00D Ir02 C00D 94.48(12) 2_665 . ?
C00F N008 Ir01 115.3(2) . . ?
C00P N008 Ir01 125.4(2) . . ?
C00P N008 C00F 119.3(3) . . ?
C00O N00C Ir02 114.6(2) . . ?
C00U N00C Ir02 125.9(3) . . ?
C00U N00C C00O 119.5(3) . . ?
C00H C00D Ir02 115.7(2) . . ?
C00W C00D Ir02 127.8(3) . . ?
C00W C00D C00H 116.5(3) . . ?
C00G C00E C00F 115.8(3) . . ?
C00K C00E C00F 122.3(3) . . ?
C00K C00E C00G 121.9(3) . . ?
N008 C00F C00E 114.2(3) . . ?
N008 C00F C00I 120.7(3) . . ?
C00I C00F C00E 125.1(3) . . ?
C00E C00G Ir01 115.1(2) . . ?
C00S C00G Ir01 128.0(2) . . ?
C00S C00G C00E 116.9(3) . . ?
C00D C00H C00O 115.4(3) . . ?
C00Q C00H C00D 122.2(3) . . ?
C00Q C00H C00O 122.4(3) . . ?
C00F C00I H00I 120.3 . . ?
C00T C00I C00F 119.4(3) . . ?
C00T C00I H00I 120.3 . . ?
C00M C00J C00Q 117.4(3) . . ?
C00M C00J C00Z 120.7(4) . . ?
C00Q C00J C00Z 121.9(4) . . ?
C00E C00K H00K 119.8 . . ?
C00E C00K C00N 120.4(3) . . ?
C00N C00K H00K 119.8 . . ?
F003 C00L C00N 117.6(3) . . ?
F003 C00L C00S 118.5(3) . . ?
C00S C00L C00N 123.8(3) . . ?
F004 C00M C00J 117.7(3) . . ?
F004 C00M C00W 118.5(3) . . ?
C00W C00M C00J 123.8(3) . . ?
C00K C00N C00Y 121.9(3) . . ?
C00L C00N C00K 117.5(3) . . ?
C00L C00N C00Y 120.6(3) . . ?
N00C C00O C00H 114.4(3) . . ?
N00C C00O C00X 120.2(3) . . ?
C00X C00O C00H 125.3(3) . . ?
N008 C00P H00P 118.6 . . ?
N008 C00P C00V 122.7(3) . . ?
C00V C00P H00P 118.6 . . ?
C00H C00Q C00J 120.4(3) . . ?
C00H C00Q H00Q 119.8 . . ?
C00J C00Q H00Q 119.8 . . ?
C00U C00R H00R 120.4 . . ?
C00U C00R C010 119.3(4) . . ?
C010 C00R H00R 120.4 . . ?
C00G C00S H00S 120.3 . . ?
C00L C00S C00G 119.5(3) . . ?
C00L C00S H00S 120.3 . . ?
C00I C00T H00T 120.2 . . ?
C00V C00T C00I 119.6(3) . . ?
C00V C00T H00T 120.2 . . ?
N00C C00U C00R 122.0(4) . . ?
N00C C00U H00U 119.0 . . ?
C00R C00U H00U 119.0 . . ?
C00P C00V H00V 120.9 . . ?
C00T C00V C00P 118.3(3) . . ?
C00T C00V H00V 120.9 . . ?
C00D C00W H00W 120.2 . . ?
C00M C00W C00D 119.6(3) . . ?
C00M C00W H00W 120.2 . . ?
C00O C00X H00X 120.1 . . ?
C010 C00X C00O 119.8(4) . . ?
C010 C00X H00X 120.1 . . ?
F005 C00Y F007 105.8(4) . . ?
F005 C00Y C00N 112.1(3) . . ?
F007 C00Y C00N 112.7(4) . . ?
F009 C00Y F005 106.1(4) . . ?
F009 C00Y F007 105.6(3) . . ?
F009 C00Y C00N 113.9(4) . . ?
F006 C00Z F00A 105.6(4) . . ?
F006 C00Z F00B 105.8(4) . . ?
F006 C00Z C00J 113.9(4) . . ?
F00A C00Z C00J 112.5(3) . . ?
F00B C00Z F00A 105.7(4) . . ?
F00B C00Z C00J 112.7(4) . . ?
C00R C010 H010 120.4 . . ?
C00X C010 C00R 119.2(4) . . ?
C00X C010 H010 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 N008 C00F C00E -0.6(4) . . . . ?
Ir01 N008 C00F C00I 178.5(3) . . . . ?
Ir01 N008 C00P C00V 179.9(3) . . . . ?
Ir01 C00G C00S C00L -178.3(3) . . . . ?
Ir02 N00C C00O C00H -3.0(4) . . . . ?
Ir02 N00C C00O C00X 176.5(3) . . . . ?
Ir02 N00C C00U C00R -176.5(3) . . . . ?
Ir02 C00D C00H C00O -2.5(4) . . . . ?
Ir02 C00D C00H C00Q 177.7(3) . . . . ?
Ir02 C00D C00W C00M -179.6(3) . . . . ?
F003 C00L C00N C00K -179.9(3) . . . . ?
F003 C00L C00N C00Y -1.8(6) . . . . ?
F003 C00L C00S C00G 178.3(3) . . . . ?
F004 C00M C00W C00D -179.4(3) . . . . ?
N008 C00F C00I C00T 2.0(6) . . . . ?
N008 C00P C00V C00T 0.9(6) . . . . ?
N00C C00O C00X C010 0.6(7) . . . . ?
C00D C00H C00O N00C 3.6(5) . . . . ?
C00D C00H C00O C00X -175.9(4) . . . . ?
C00D C00H C00Q C00J 1.7(6) . . . . ?
C00E C00F C00I C00T -178.9(4) . . . . ?
C00E C00G C00S C00L 1.6(5) . . . . ?
C00E C00K C00N C00L 1.5(6) . . . . ?
C00E C00K C00N C00Y -176.7(4) . . . . ?
C00F N008 C00P C00V 0.6(6) . . . . ?
C00F C00E C00G Ir01 1.9(4) . . . . ?
C00F C00E C00G C00S -178.1(3) . . . . ?
C00F C00E C00K C00N 176.4(3) . . . . ?
C00F C00I C00T C00V -0.5(6) . . . . ?
C00G C00E C00F N008 -0.8(4) . . . . ?
C00G C00E C00F C00I -179.9(3) . . . . ?
C00G C00E C00K C00N -1.3(5) . . . . ?
C00H C00D C00W C00M 0.1(5) . . . . ?
C00H C00O C00X C010 -179.9(4) . . . . ?
C00I C00T C00V C00P -0.9(6) . . . . ?
C00J C00M C00W C00D 2.2(6) . . . . ?
C00K C00E C00F N008 -178.6(3) . . . . ?
C00K C00E C00F C00I 2.3(5) . . . . ?
C00K C00E C00G Ir01 179.7(3) . . . . ?
C00K C00E C00G C00S -0.3(5) . . . . ?
C00K C00N C00Y F005 4.5(6) . . . . ?
C00K C00N C00Y F007 123.7(4) . . . . ?
C00K C00N C00Y F009 -116.1(4) . . . . ?
C00L C00N C00Y F005 -173.6(4) . . . . ?
C00L C00N C00Y F007 -54.4(5) . . . . ?
C00L C00N C00Y F009 65.8(5) . . . . ?
C00M C00J C00Q C00H 0.5(6) . . . . ?
C00M C00J C00Z F006 -62.1(5) . . . . ?
C00M C00J C00Z F00A 58.1(6) . . . . ?
C00M C00J C00Z F00B 177.4(4) . . . . ?
C00N C00L C00S C00G -1.5(6) . . . . ?
C00O N00C C00U C00R 1.9(6) . . . . ?
C00O C00H C00Q C00J -178.1(4) . . . . ?
C00O C00X C010 C00R 1.0(7) . . . . ?
C00P N008 C00F C00E 178.8(3) . . . . ?
C00P N008 C00F C00I -2.0(5) . . . . ?
C00Q C00H C00O N00C -176.5(3) . . . . ?
C00Q C00H C00O C00X 4.0(6) . . . . ?
C00Q C00J C00M F004 179.2(3) . . . . ?
C00Q C00J C00M C00W -2.4(6) . . . . ?
C00Q C00J C00Z F006 116.7(4) . . . . ?
C00Q C00J C00Z F00A -123.2(4) . . . . ?
C00Q C00J C00Z F00B -3.8(6) . . . . ?
C00S C00L C00N C00K -0.1(6) . . . . ?
C00S C00L C00N C00Y 178.1(4) . . . . ?
C00U N00C C00O C00H 178.4(3) . . . . ?
C00U N00C C00O C00X -2.1(6) . . . . ?
C00U C00R C010 C00X -1.2(7) . . . . ?
C00W C00D C00H C00O 177.8(3) . . . . ?
C00W C00D C00H C00Q -2.0(5) . . . . ?
C00Z C00J C00M F004 -2.0(5) . . . . ?
C00Z C00J C00M C00W 176.4(4) . . . . ?
C00Z C00J C00Q C00H -178.4(4) . . . . ?
C010 C00R C00U N00C -0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1553327'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 F8 Ir N7'
_chemical_formula_sum            'C30 H16 F8 Ir N7'
_chemical_formula_weight         818.70
_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'
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'

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

_cell_length_a                   12.9273(17)
_cell_length_b                   14.3788(19)
_cell_length_c                   18.473(2)
_cell_angle_alpha                85.200(3)
_cell_angle_beta                 78.666(2)
_cell_angle_gamma                89.935(3)
_cell_volume                     3354.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    150
_cell_measurement_theta_max      36.99
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24475
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.128
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11689
_reflns_number_total             13093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13093
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+3.4451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C57, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C23(H23), C51(H51), C7(H7), C58(H58), C31(H31), C42(H42), C4(H4),
 C17(H17), C25(H25), C10(H10), C34(H34), C22(H22), C37(H37), C2(H2), C40(H40),
 C20(H20), C28(H28), C32(H32), C33(H33), C57(H57), C26(H26), C14(H14), C56(H56),
  C21(H21), C55(H55), C27(H27), C3(H3), C48(H48), C43(H43), C45(H45), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.69498(2) 0.80331(2) 0.91089(2) 0.01500(5) Uani 1 1 d . . . . .
Ir02 Ir 0.77846(2) 0.67098(2) 0.42884(2) 0.01973(5) Uani 1 1 d . . . . .
F003 F 0.8504(2) 0.57757(19) 0.78785(13) 0.0428(7) Uani 1 1 d . . . . .
N004 N 0.7111(2) 0.9420(2) 0.92280(16) 0.0183(6) Uani 1 1 d . . . . .
N005 N 0.6781(2) 0.6609(2) 0.91634(15) 0.0183(6) Uani 1 1 d . . . . .
N006 N 0.9393(2) 0.6736(2) 0.41196(16) 0.0193(6) Uani 1 1 d . . . . .
F007 F 1.0249(2) 0.56061(18) 1.10967(15) 0.0417(6) Uani 1 1 d . . . . .
F008 F 0.8266(2) 0.43560(18) 0.76786(13) 0.0398(6) Uani 1 1 d . . . . .
F009 F 1.1290(2) 0.67649(19) 1.06872(16) 0.0431(7) Uani 1 1 d . . . . .
N00A N 0.7820(3) 0.5461(2) 0.37492(17) 0.0249(7) Uani 1 1 d . . . . .
F00B F 1.0102(2) 0.6859(2) 1.16677(14) 0.0506(8) Uani 1 1 d . . . . .
F00C F 0.4233(2) 0.68619(18) 1.16390(13) 0.0429(7) Uani 1 1 d . . . . .
F00D F 0.7290(2) 1.13325(19) 0.51199(16) 0.0471(7) Uani 1 1 d . . . . .
N00E N 0.7637(3) 0.7186(3) 0.31655(17) 0.0273(7) Uani 1 1 d . . . . .
F00F F 1.0105(2) 0.84388(17) 1.06112(15) 0.0374(6) Uani 1 1 d . . . . .
F00G F 0.89489(19) 1.00805(19) 0.50017(15) 0.0404(6) Uani 1 1 d . . . . .
F00H F 0.4640(2) 0.8102(3) 1.27769(14) 0.0573(9) Uani 1 1 d . . . . .
F00I F 0.3195(2) 0.8286(2) 1.24036(14) 0.0476(7) Uani 1 1 d . . . . .
F00J F 0.5891(2) 1.0748(2) 0.58424(16) 0.0460(7) Uani 1 1 d . . . . .
N00K N 0.6170(3) 0.6755(2) 0.45857(18) 0.0267(7) Uani 1 1 d . . . . .
F00L F 0.6701(2) 0.5338(2) 0.71622(13) 0.0480(7) Uani 1 1 d . . . . .
N00M N 0.5916(3) 0.8310(2) 0.83573(16) 0.0223(7) Uani 1 1 d . . . . .
F00N F 0.4193(3) 0.9462(2) 1.24135(17) 0.0654(10) Uani 1 1 d . . . . .
N00O N 0.7973(3) 0.8023(2) 0.80235(16) 0.0229(7) Uani 1 1 d . . . . .
C52 C 0.7648(3) 0.7957(3) 0.47016(19) 0.0220(8) Uani 1 1 d . . . . .
F00Q F 0.9801(2) 0.4990(2) 0.73286(14) 0.0490(8) Uani 1 1 d . . . . .
F00R F 0.7381(2) 1.0708(2) 0.62015(15) 0.0540(8) Uani 1 1 d . . . . .
N00S N 0.7966(3) 0.4546(3) 0.3906(2) 0.0333(8) Uani 1 1 d . . . . .
C35 C 0.9823(3) 0.6408(2) 0.47113(19) 0.0194(7) Uani 1 1 d . . . . .
C11 C 0.8050(3) 0.7665(2) 0.96968(18) 0.0181(7) Uani 1 1 d . . . . .
C5 C 0.7391(3) 0.6115(2) 0.95768(18) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.8127(3) 0.6688(2) 0.98660(18) 0.0173(7) Uani 1 1 d . . . . .
C41 C 0.7979(3) 0.6168(3) 0.5290(2) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.6081(3) 0.6157(3) 0.8866(2) 0.0222(8) Uani 1 1 d . . . . .
H1 H 0.566725 0.650751 0.857175 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6561(3) 0.9741(2) 0.98700(18) 0.0161(7) Uani 1 1 d . . . . .
C36 C 0.9035(3) 0.6077(2) 0.53702(19) 0.0201(7) Uani 1 1 d . . . . .
C23 C 0.7761(3) 1.0026(3) 0.87473(19) 0.0222(8) Uani 1 1 d . . . . .
H23 H 0.814284 0.980709 0.830178 0.027 Uiso 1 1 calc R . . . .
C51 C 0.8434(3) 0.8619(3) 0.4712(2) 0.0241(8) Uani 1 1 d . . . . .
H51 H 0.915028 0.849082 0.451395 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6354(3) 0.8299(3) 0.7638(2) 0.0251(8) Uani 1 1 d . . . . .
C29 C 0.7476(3) 0.8120(2) 0.7437(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.8851(3) 0.6314(3) 1.02800(19) 0.0214(7) Uani 1 1 d . . . . .
H7 H 0.888544 0.565737 1.038448 0.026 Uiso 1 1 calc R . . . .
C58 C 0.7519(4) 0.8070(3) 0.2908(2) 0.0352(10) Uani 1 1 d . . . . .
H58 H 0.756709 0.854982 0.322345 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5951(3) 0.8120(3) 1.00798(18) 0.0177(7) Uani 1 1 d . . . . .
C50 C 0.8178(3) 0.9452(3) 0.5005(2) 0.0255(8) Uani 1 1 d . . . . .
N019 N 0.7967(3) 0.4127(3) 0.3296(2) 0.0437(10) Uani 1 1 d . . . . .
C16 C 0.4768(3) 0.8441(3) 1.1492(2) 0.0243(8) Uani 1 1 d . . . . .
C31 C 1.0029(3) 0.7091(3) 0.3493(2) 0.0240(8) Uani 1 1 d . . . . .
H31 H 0.972310 0.731509 0.308597 0.029 Uiso 1 1 calc R . . . .
C46 C 0.5792(3) 0.7499(3) 0.4959(2) 0.0292(9) Uani 1 1 d . . . . .
N01D N 0.5646(3) 0.8464(3) 0.7211(2) 0.0388(9) Uani 1 1 d . . . . .
C42 C 0.5498(3) 0.6103(3) 0.4464(3) 0.0350(10) Uani 1 1 d . . . . .
H42 H 0.576856 0.559736 0.418790 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6585(3) 0.8198(3) 0.5004(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.7272(3) 0.5143(3) 0.9706(2) 0.0254(8) Uani 1 1 d . . . . .
H4 H 0.768808 0.480063 1.000235 0.031 Uiso 1 1 calc R . . . .
N01H N 0.4890(3) 0.8497(3) 0.83814(19) 0.0303(8) Uani 1 1 d . . . . .
C17 C 0.5326(3) 0.9169(3) 1.10554(19) 0.0193(7) Uani 1 1 d . . . . .
H17 H 0.531267 0.977325 1.122894 0.023 Uiso 1 1 calc R . . . .
C25 C 0.9012(3) 0.7870(3) 0.7887(2) 0.0265(8) Uani 1 1 d . . . . .
H25 H 0.936176 0.779397 0.829436 0.032 Uiso 1 1 calc R . . . .
C53 C 0.7734(3) 0.5567(3) 0.3041(2) 0.0296(9) Uani 1 1 d . . . . .
N01L N 0.4737(3) 0.8584(3) 0.7695(2) 0.0410(9) Uani 1 1 d . . . . .
N01M N 0.7813(3) 0.4755(3) 0.2742(2) 0.0444(10) Uani 1 1 d . . . . .
C10 C 0.8746(3) 0.8241(3) 0.9955(2) 0.0215(7) Uani 1 1 d . . . . .
H10 H 0.872893 0.889846 0.984997 0.026 Uiso 1 1 calc R . . . .
C34 C 1.0918(3) 0.6442(3) 0.4660(2) 0.0243(8) Uani 1 1 d . . . . .
H34 H 1.121904 0.621200 0.506785 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7895(3) 1.0943(3) 0.8875(2) 0.0261(8) Uani 1 1 d . . . . .
H22 H 0.837405 1.134415 0.853150 0.031 Uiso 1 1 calc R . . . .
C38 C 0.8519(3) 0.5468(3) 0.6644(2) 0.0250(8) Uani 1 1 d . . . . .
C37 C 0.9309(3) 0.5728(2) 0.60318(19) 0.0212(7) Uani 1 1 d . . . . .
H37 H 1.003056 0.566800 0.606531 0.025 Uiso 1 1 calc R . . . .
C12 C 1.0283(3) 0.6535(3) 1.0997(2) 0.0291(9) Uani 1 1 d . . . . .
C2 C 0.5942(3) 0.5202(3) 0.8972(2) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.543902 0.489913 0.875655 0.033 Uiso 1 1 calc R . . . .
C40 C 0.7190(3) 0.5899(3) 0.5909(2) 0.0275(8) Uani 1 1 d . . . . .
H40 H 0.646657 0.594124 0.587825 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6642(3) 1.0660(3) 1.0016(2) 0.0222(8) Uani 1 1 d . . . . .
H20 H 0.623963 1.087371 1.045693 0.027 Uiso 1 1 calc R . . . .
C28 C 0.8017(4) 0.8058(3) 0.6709(2) 0.0331(10) Uani 1 1 d . . . . .
H28 H 0.765281 0.811451 0.630866 0.040 Uiso 1 1 calc R . . . .
C54 C 0.7570(3) 0.6496(3) 0.2711(2) 0.0268(8) Uani 1 1 d . . . . .
C32 C 1.1106(3) 0.7142(3) 0.3421(2) 0.0295(9) Uani 1 1 d . . . . .
H32 H 1.153567 0.740006 0.297173 0.035 Uiso 1 1 calc R . . . .
C33 C 1.1557(3) 0.6813(3) 0.4009(2) 0.0297(9) Uani 1 1 d . . . . .
H33 H 1.230068 0.684144 0.396750 0.036 Uiso 1 1 calc R . . . .
C57 C 0.7332(4) 0.8320(4) 0.2210(2) 0.0409(11) Uani 1 1 d . U . . .
H57 H 0.727699 0.895657 0.204077 0.049 Uiso 1 1 calc R . . . .
C26 C 0.9600(3) 0.7816(3) 0.7181(2) 0.0348(10) Uani 1 1 d . . . . .
H26 H 1.033889 0.771504 0.710519 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9515(3) 0.6902(3) 1.05351(19) 0.0228(8) Uani 1 1 d . . . . .
C14 C 0.5344(3) 0.7404(3) 1.0526(2) 0.0239(8) Uani 1 1 d . . . . .
H14 H 0.532093 0.680039 1.035545 0.029 Uiso 1 1 calc R . . . .
C56 C 0.7225(3) 0.7607(4) 0.1759(2) 0.0371(10) Uani 1 1 d . U . . .
H56 H 0.706275 0.775294 0.128324 0.045 Uiso 1 1 calc R . . . .
C21 C 0.7313(3) 1.1271(3) 0.9518(2) 0.0261(8) Uani 1 1 d . . . . .
H21 H 0.737400 1.190582 0.961410 0.031 Uiso 1 1 calc R . . . .
C55 C 0.7357(3) 0.6683(4) 0.2009(2) 0.0346(10) Uani 1 1 d . . . . .
H55 H 0.730116 0.619241 0.170473 0.042 Uiso 1 1 calc R . . . .
C15 C 0.4781(3) 0.7581(3) 1.1211(2) 0.0251(8) Uani 1 1 d . . . . .
C24 C 0.4195(3) 0.8570(3) 1.2267(2) 0.0325(9) Uani 1 1 d . . . . .
C49 C 0.7145(3) 0.9692(3) 0.5305(2) 0.0269(8) Uani 1 1 d . . . . .
C39 C 0.7479(3) 0.5572(3) 0.6560(2) 0.0296(9) Uani 1 1 d . . . . .
C18 C 0.5918(3) 0.9014(2) 1.03475(18) 0.0172(7) Uani 1 1 d . . . . .
C27 C 0.9090(4) 0.7912(3) 0.6585(2) 0.0376(11) Uani 1 1 d . . . . .
H27 H 0.947690 0.787786 0.609507 0.045 Uiso 1 1 calc R . . . .
C9 C 0.9452(3) 0.7862(3) 1.0360(2) 0.0231(8) Uani 1 1 d . . . . .
C02H C 0.8773(3) 0.5143(3) 0.7378(2) 0.0296(9) Uani 1 1 d . . . . .
C3 C 0.6550(3) 0.4688(3) 0.9401(2) 0.0292(9) Uani 1 1 d . . . . .
H3 H 0.646667 0.402863 0.948176 0.035 Uiso 1 1 calc R . . . .
C59 C 0.6923(4) 1.0613(3) 0.5618(2) 0.0367(10) Uani 1 1 d . . . . .
C48 C 0.6356(3) 0.9045(3) 0.5306(2) 0.0283(9) Uani 1 1 d . . . . .
H48 H 0.564619 0.918200 0.551488 0.034 Uiso 1 1 calc R . . . .
C43 C 0.4431(4) 0.6143(3) 0.4727(3) 0.0461(12) Uani 1 1 d . . . . .
H43 H 0.397121 0.567544 0.462796 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4710(3) 0.7547(3) 0.5250(3) 0.0415(11) Uani 1 1 d . . . . .
H45 H 0.444555 0.805334 0.552801 0.050 Uiso 1 1 calc R . . . .
C44 C 0.4031(4) 0.6869(4) 0.5136(3) 0.0520(14) Uani 1 1 d . . . . .
H44 H 0.329671 0.689703 0.533520 0.062 Uiso 1 1 calc R . . . .


_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
Ir01 N004 2.040(3) . ?
Ir01 N005 2.052(3) . ?
Ir01 N00M 2.124(3) . ?
Ir01 N00O 2.176(3) . ?
Ir01 C11 1.998(3) . ?
Ir01 C13 2.006(3) . ?
Ir02 N006 2.041(3) . ?
Ir02 N00A 2.121(3) . ?
Ir02 N00E 2.174(3) . ?
Ir02 N00K 2.054(3) . ?
Ir02 C52 2.001(4) . ?
Ir02 C41 2.008(4) . ?
F003 C02H 1.347(5) . ?
N004 C19 1.373(5) . ?
N004 C23 1.353(5) . ?
N005 C5 1.362(5) . ?
N005 C1 1.342(5) . ?
N006 C35 1.371(5) . ?
N006 C31 1.343(5) . ?
F007 C12 1.333(5) . ?
F008 C02H 1.331(5) . ?
F009 C12 1.344(5) . ?
N00A N00S 1.344(5) . ?
N00A C53 1.331(5) . ?
F00B C12 1.338(5) . ?
F00C C15 1.357(4) . ?
F00D C59 1.346(6) . ?
N00E C58 1.338(6) . ?
N00E C54 1.366(5) . ?
F00F C9 1.354(4) . ?
F00G C50 1.345(5) . ?
F00H C24 1.333(5) . ?
F00I C24 1.326(5) . ?
F00J C59 1.336(5) . ?
N00K C46 1.360(5) . ?
N00K C42 1.341(6) . ?
F00L C39 1.363(4) . ?
N00M C30 1.340(5) . ?
N00M N01H 1.345(5) . ?
F00N C24 1.333(5) . ?
N00O C29 1.362(5) . ?
N00O C25 1.338(5) . ?
C52 C51 1.397(6) . ?
C52 C47 1.432(5) . ?
F00Q C02H 1.333(5) . ?
F00R C59 1.344(5) . ?
N00S N019 1.321(5) . ?
C35 C36 1.471(5) . ?
C35 C34 1.400(5) . ?
C11 C6 1.421(5) . ?
C11 C10 1.399(5) . ?
C5 C6 1.464(5) . ?
C5 C4 1.401(5) . ?
C6 C7 1.401(5) . ?
C41 C36 1.407(5) . ?
C41 C40 1.401(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C19 C20 1.379(5) . ?
C19 C18 1.456(5) . ?
C36 C37 1.392(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.369(6) . ?
C30 C29 1.454(6) . ?
C30 N01D 1.329(5) . ?
C29 C28 1.397(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(6) . ?
C13 C14 1.400(5) . ?
C13 C18 1.412(5) . ?
C50 C49 1.397(5) . ?
N019 N01M 1.352(6) . ?
C16 C17 1.377(5) . ?
C16 C15 1.380(5) . ?
C16 C24 1.503(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C46 C47 1.455(6) . ?
C46 C45 1.401(6) . ?
N01D N01L 1.350(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C47 C48 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(6) . ?
N01H N01L 1.317(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C53 N01M 1.327(6) . ?
C53 C54 1.454(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(6) . ?
C38 C37 1.392(5) . ?
C38 C39 1.390(6) . ?
C38 C02H 1.496(5) . ?
C37 H37 0.9500 . ?
C12 C8 1.499(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(7) . ?
C54 C55 1.383(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.397(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(7) . ?
C8 C9 1.397(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.391(7) . ?
C21 H21 0.9500 . ?
C55 H55 0.9500 . ?
C49 C59 1.494(6) . ?
C49 C48 1.381(6) . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C48 H48 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.380(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.370(7) . ?
C44 H44 0.9500 . ?

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
N004 Ir01 N005 171.07(11) . . ?
N004 Ir01 N00M 91.75(12) . . ?
N004 Ir01 N00O 97.12(12) . . ?
N005 Ir01 N00M 95.09(12) . . ?
N005 Ir01 N00O 90.10(11) . . ?
N00M Ir01 N00O 76.09(12) . . ?
C11 Ir01 N004 93.37(13) . . ?
C11 Ir01 N005 80.57(13) . . ?
C11 Ir01 N00M 171.33(13) . . ?
C11 Ir01 N00O 96.32(13) . . ?
C11 Ir01 C13 87.08(13) . . ?
C13 Ir01 N004 80.28(13) . . ?
C13 Ir01 N005 92.79(13) . . ?
C13 Ir01 N00M 100.68(13) . . ?
C13 Ir01 N00O 175.85(12) . . ?
N006 Ir02 N00A 90.43(12) . . ?
N006 Ir02 N00E 97.55(12) . . ?
N006 Ir02 N00K 172.59(12) . . ?
N00A Ir02 N00E 76.17(13) . . ?
N00K Ir02 N00A 95.65(13) . . ?
N00K Ir02 N00E 88.05(12) . . ?
C52 Ir02 N006 93.58(14) . . ?
C52 Ir02 N00A 172.68(13) . . ?
C52 Ir02 N00E 97.22(14) . . ?
C52 Ir02 N00K 80.84(15) . . ?
C52 Ir02 C41 87.55(15) . . ?
C41 Ir02 N006 80.45(14) . . ?
C41 Ir02 N00A 99.16(14) . . ?
C41 Ir02 N00E 174.95(14) . . ?
C41 Ir02 N00K 94.36(14) . . ?
C19 N004 Ir01 116.6(2) . . ?
C23 N004 Ir01 125.1(2) . . ?
C23 N004 C19 118.2(3) . . ?
C5 N005 Ir01 115.5(2) . . ?
C1 N005 Ir01 124.7(2) . . ?
C1 N005 C5 119.6(3) . . ?
C35 N006 Ir02 116.0(2) . . ?
C31 N006 Ir02 124.4(2) . . ?
C31 N006 C35 119.5(3) . . ?
N00S N00A Ir02 137.8(3) . . ?
C53 N00A Ir02 115.6(3) . . ?
C53 N00A N00S 106.4(3) . . ?
C58 N00E Ir02 126.2(3) . . ?
C58 N00E C54 118.2(3) . . ?
C54 N00E Ir02 115.3(3) . . ?
C46 N00K Ir02 115.1(3) . . ?
C42 N00K Ir02 125.2(3) . . ?
C42 N00K C46 119.7(4) . . ?
C30 N00M Ir01 115.7(3) . . ?
C30 N00M N01H 105.9(3) . . ?
N01H N00M Ir01 138.4(2) . . ?
C29 N00O Ir01 115.4(3) . . ?
C25 N00O Ir01 126.4(3) . . ?
C25 N00O C29 118.0(3) . . ?
C51 C52 Ir02 129.0(3) . . ?
C51 C52 C47 116.9(4) . . ?
C47 C52 Ir02 114.1(3) . . ?
N019 N00S N00A 107.5(3) . . ?
N006 C35 C36 113.7(3) . . ?
N006 C35 C34 120.1(3) . . ?
C34 C35 C36 126.2(3) . . ?
C6 C11 Ir01 114.7(3) . . ?
C10 C11 Ir01 128.4(3) . . ?
C10 C11 C6 116.8(3) . . ?
N005 C5 C6 114.3(3) . . ?
N005 C5 C4 120.3(3) . . ?
C4 C5 C6 125.5(3) . . ?
C11 C6 C5 114.7(3) . . ?
C7 C6 C11 121.9(3) . . ?
C7 C6 C5 123.3(3) . . ?
C36 C41 Ir02 114.9(3) . . ?
C40 C41 Ir02 127.5(3) . . ?
C40 C41 C36 117.5(3) . . ?
N005 C1 H1 118.9 . . ?
N005 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
N004 C19 C20 121.2(3) . . ?
N004 C19 C18 112.6(3) . . ?
C20 C19 C18 126.1(3) . . ?
C41 C36 C35 114.9(3) . . ?
C37 C36 C35 122.6(3) . . ?
C37 C36 C41 122.4(3) . . ?
N004 C23 H23 118.5 . . ?
N004 C23 C22 123.0(3) . . ?
C22 C23 H23 118.5 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
N00M C30 C29 118.5(3) . . ?
N01D C30 N00M 111.5(4) . . ?
N01D C30 C29 130.0(4) . . ?
N00O C29 C30 114.1(3) . . ?
N00O C29 C28 122.0(4) . . ?
C28 C29 C30 123.9(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
N00E C58 H58 118.2 . . ?
N00E C58 C57 123.5(5) . . ?
C57 C58 H58 118.2 . . ?
C14 C13 Ir01 128.0(3) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 Ir01 114.1(2) . . ?
F00G C50 C51 119.2(3) . . ?
F00G C50 C49 117.6(4) . . ?
C51 C50 C49 123.2(4) . . ?
N00S N019 N01M 110.3(4) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C24 120.9(4) . . ?
C15 C16 C24 120.7(4) . . ?
N006 C31 H31 118.8 . . ?
N006 C31 C32 122.3(3) . . ?
C32 C31 H31 118.8 . . ?
N00K C46 C47 114.8(3) . . ?
N00K C46 C45 119.5(4) . . ?
C45 C46 C47 125.7(4) . . ?
C30 N01D N01L 104.1(3) . . ?
N00K C42 H42 119.0 . . ?
N00K C42 C43 122.0(5) . . ?
C43 C42 H42 119.0 . . ?
C52 C47 C46 114.8(4) . . ?
C48 C47 C52 121.1(4) . . ?
C48 C47 C46 124.0(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
N01L N01H N00M 107.8(3) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
N00O C25 H25 118.4 . . ?
N00O C25 C26 123.1(4) . . ?
C26 C25 H25 118.4 . . ?
N00A C53 C54 119.0(4) . . ?
N01M C53 N00A 111.3(4) . . ?
N01M C53 C54 129.8(4) . . ?
N01H N01L N01D 110.8(3) . . ?
C53 N01M N019 104.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C37 C38 C02H 121.5(4) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 C02H 120.8(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
F007 C12 F009 105.7(3) . . ?
F007 C12 F00B 107.4(3) . . ?
F007 C12 C8 111.8(3) . . ?
F009 C12 C8 112.9(3) . . ?
F00B C12 F009 106.3(3) . . ?
F00B C12 C8 112.3(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.1(4) . . ?
C39 C40 H40 120.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28 120.7 . . ?
N00E C54 C53 113.6(3) . . ?
N00E C54 C55 122.0(4) . . ?
C55 C54 C53 124.4(4) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C58 C57 H57 121.1 . . ?
C58 C57 C56 117.9(4) . . ?
C56 C57 H57 121.1 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C7 C8 C12 121.6(3) . . ?
C7 C8 C9 118.4(3) . . ?
C9 C8 C12 120.0(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 H56 120.1 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C54 C55 C56 118.5(4) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
F00C C15 C16 118.6(3) . . ?
F00C C15 C14 117.9(3) . . ?
C14 C15 C16 123.5(4) . . ?
F00H C24 F00N 106.1(4) . . ?
F00H C24 C16 112.2(4) . . ?
F00I C24 F00H 106.1(4) . . ?
F00I C24 F00N 106.6(4) . . ?
F00I C24 C16 113.6(3) . . ?
F00N C24 C16 111.7(3) . . ?
C50 C49 C59 120.3(4) . . ?
C48 C49 C50 117.4(4) . . ?
C48 C49 C59 122.3(4) . . ?
F00L C39 C38 117.9(3) . . ?
F00L C39 C40 118.3(4) . . ?
C40 C39 C38 123.8(4) . . ?
C13 C18 C19 116.2(3) . . ?
C13 C18 C17 121.0(3) . . ?
C17 C18 C19 122.7(3) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
F00F C9 C10 119.1(3) . . ?
F00F C9 C8 118.3(3) . . ?
C10 C9 C8 122.6(3) . . ?
F003 C02H C38 111.8(3) . . ?
F008 C02H F003 105.9(3) . . ?
F008 C02H F00Q 107.0(3) . . ?
F008 C02H C38 113.0(4) . . ?
F00Q C02H F003 106.9(4) . . ?
F00Q C02H C38 111.8(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
F00D C59 C49 112.1(3) . . ?
F00J C59 F00D 106.6(4) . . ?
F00J C59 F00R 107.1(4) . . ?
F00J C59 C49 112.3(4) . . ?
F00R C59 F00D 105.8(4) . . ?
F00R C59 C49 112.5(4) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(5) . . ?
C44 C43 H43 120.3 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 H44 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1553326'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 F8 Ir N3 O2'
_chemical_formula_sum            'C30 H16 F8 Ir N3 O2'
_chemical_formula_weight         794.66
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   12.913(5)
_cell_length_b                   14.715(6)
_cell_length_c                   17.797(8)
_cell_angle_alpha                78.336(10)
_cell_angle_beta                 84.328(10)
_cell_angle_gamma                74.230(9)
_cell_volume                     3184(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    150
_cell_measurement_theta_max      36.02
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23679
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10594
_reflns_number_total             12464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+2.6936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C012(H012), C014(H014), C016(H016), C017(H017), C018(H018),
 C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01M(H01M), C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01Y(H01Y), C021(H021), C024(H024), C026(H026),
 C027(H027), C028(H028), C02A(H02A), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.92852(2) 0.35159(2) 0.38275(2) 0.02140(6) Uani 1 1 d . . . . .
Ir02 Ir 0.36974(2) 0.83452(2) 0.14163(2) 0.02445(6) Uani 1 1 d . . . . .
F003 F 0.5777(2) 0.5467(2) 0.53382(16) 0.0365(6) Uani 1 1 d . . . . .
F004 F 0.9234(3) 0.01899(19) 0.57861(17) 0.0450(7) Uani 1 1 d . . . . .
F005 F -0.1020(2) 0.8911(3) 0.37029(18) 0.0536(9) Uani 1 1 d . . . . .
F006 F -0.0553(2) 1.0169(3) 0.14518(19) 0.0602(10) Uani 1 1 d . . . . .
F007 F 0.6240(3) 0.6298(2) 0.64600(19) 0.0502(8) Uani 1 1 d . . . . .
F008 F 0.4798(3) 1.0794(2) 0.29156(17) 0.0554(9) Uani 1 1 d . . . . .
O009 O 0.9808(2) 0.4688(2) 0.30950(17) 0.0277(7) Uani 1 1 d . . . . .
O00A O 0.5311(3) 0.7658(2) 0.1007(2) 0.0362(8) Uani 1 1 d . . . . .
F00B F 0.6222(3) 0.4861(3) 0.70357(18) 0.0528(8) Uani 1 1 d . . . . .
F00C F 0.5683(3) 1.2135(2) 0.1904(2) 0.0610(9) Uani 1 1 d . . . . .
N00D N 0.7959(3) 0.3745(2) 0.3202(2) 0.0255(8) Uani 1 1 d . . . . .
F00E F -0.1727(3) 0.9141(4) 0.2619(2) 0.0741(12) Uani 1 1 d . . . . .
F00F F 0.7577(3) 0.5410(3) 0.71461(19) 0.0592(10) Uani 1 1 d . . . . .
O00G O 0.6305(3) 0.6330(3) 0.0611(2) 0.0557(11) Uani 1 1 d . . . . .
N00H N 0.3422(3) 0.9158(3) 0.0338(2) 0.0242(7) Uani 1 1 d . . . . .
F00I F 0.4719(4) 1.2823(2) 0.0933(2) 0.0693(12) Uani 1 1 d . . . . .
N00J N 1.0488(3) 0.3310(2) 0.4569(2) 0.0257(8) Uani 1 1 d . . . . .
N00K N 0.3916(3) 0.7672(3) 0.2529(2) 0.0268(8) Uani 1 1 d . . . . .
F00L F 0.3990(3) 1.2795(3) 0.2073(2) 0.0722(12) Uani 1 1 d . . . . .
F00M F -0.1363(3) 1.0309(3) 0.2996(3) 0.0790(13) Uani 1 1 d . . . . .
C00N C 0.7313(4) 0.4657(3) 0.4681(2) 0.0252(9) Uani 1 1 d . . . . .
H00N H 0.688632 0.470783 0.426131 0.030 Uiso 1 1 calc R . . . .
C00O C 0.3567(3) 1.0059(3) 0.0226(2) 0.0235(9) Uani 1 1 d . . . . .
O00P O 1.0444(3) 0.5133(3) 0.1895(2) 0.0486(10) Uani 1 1 d . . . . .
F00Q F 0.6304(4) 0.0188(3) 0.5064(3) 0.1057(19) Uani 1 1 d . . . . .
F00R F 0.7015(4) 0.0126(3) 0.6115(2) 0.0903(15) Uani 1 1 d . . . . .
N00S N 0.3523(3) 0.7027(3) 0.1166(2) 0.0330(9) Uani 1 1 d . . . . .
F00T F 0.7847(4) -0.0769(2) 0.5339(3) 0.0818(14) Uani 1 1 d . . . . .
C00U C 0.8760(3) 0.2388(3) 0.4340(2) 0.0226(8) Uani 1 1 d . . . . .
N00V N 1.0283(3) 0.2857(3) 0.2951(2) 0.0309(8) Uani 1 1 d . . . . .
C00W C 0.8422(4) 0.4193(3) 0.4654(2) 0.0233(9) Uani 1 1 d . . . . .
C00X C 0.7345(4) 0.3103(3) 0.3420(3) 0.0260(9) Uani 1 1 d . . . . .
C00Y C 0.6851(3) 0.5038(3) 0.5319(3) 0.0265(9) Uani 1 1 d . . . . .
C00Z C 0.7790(4) 0.2333(3) 0.4058(3) 0.0279(9) Uani 1 1 d . . . . .
C010 C 0.2030(4) 0.8354(3) 0.2623(2) 0.0259(9) Uani 1 1 d . . . . .
C011 C 0.4009(3) 0.9557(3) 0.1580(3) 0.0257(9) Uani 1 1 d . . . . .
C012 C 0.7638(4) 0.4505(3) 0.2631(3) 0.0314(10) Uani 1 1 d . . . . .
H012 H 0.805393 0.496132 0.249445 0.038 Uiso 1 1 calc R . . . .
C013 C 0.9012(4) 0.4141(3) 0.5295(2) 0.0248(9) Uani 1 1 d . . . . .
C014 C 0.7289(4) 0.1595(3) 0.4386(3) 0.0348(11) Uani 1 1 d . . . . .
H014 H 0.662836 0.158430 0.419920 0.042 Uiso 1 1 calc R . . . .
C015 C 0.3917(3) 1.0288(3) 0.0918(2) 0.0250(9) Uani 1 1 d . . . . .
C016 C 0.1004(4) 0.8523(3) 0.2989(3) 0.0293(10) Uani 1 1 d . . . . .
H016 H 0.090846 0.821931 0.350638 0.035 Uiso 1 1 calc R . . . .
C017 C 1.0922(4) 0.3528(3) 0.5800(3) 0.0315(10) Uani 1 1 d . . . . .
H017 H 1.069988 0.376559 0.626401 0.038 Uiso 1 1 calc R . . . .
C018 C 0.5009(4) 0.6799(3) 0.3591(3) 0.0383(11) Uani 1 1 d . . . . .
H018 H 0.570026 0.647837 0.378241 0.046 Uiso 1 1 calc R . . . .
C019 C 0.7429(4) 0.4993(3) 0.5954(3) 0.0281(9) Uani 1 1 d . . . . .
C01A C 0.6877(4) 0.5392(4) 0.6640(3) 0.0385(11) Uani 1 1 d . . . . .
C01B C 0.3085(4) 0.7347(3) 0.3786(3) 0.0294(10) Uani 1 1 d . . . . .
H01B H 0.245360 0.738928 0.411394 0.035 Uiso 1 1 calc R . . . .
C01C C 0.3007(4) 0.7758(3) 0.3010(3) 0.0260(9) Uani 1 1 d . . . . .
C01D C 0.2207(4) 0.8773(3) 0.1843(3) 0.0269(9) Uani 1 1 d . . . . .
C01E C 0.6414(4) 0.3214(4) 0.3045(3) 0.0361(11) Uani 1 1 d . . . . .
H01E H 0.599780 0.275942 0.319707 0.043 Uiso 1 1 calc R . . . .
C01F C 1.1993(4) 0.3050(3) 0.5665(3) 0.0356(11) Uani 1 1 d . . . . .
H01F H 1.250398 0.294863 0.604243 0.043 Uiso 1 1 calc R . . . .
C01G C 0.1298(4) 0.9393(3) 0.1458(3) 0.0329(10) Uani 1 1 d . . . . .
H01G H 0.137580 0.969458 0.093796 0.039 Uiso 1 1 calc R . . . .
C01H C 0.4089(4) 0.6873(3) 0.4079(3) 0.0352(11) Uani 1 1 d . . . . .
H01H H 0.414811 0.660165 0.460936 0.042 Uiso 1 1 calc R . . . .
C01I C 0.4895(4) 0.7205(3) 0.2816(3) 0.0375(11) Uani 1 1 d . . . . .
H01I H 0.551816 0.715381 0.247988 0.045 Uiso 1 1 calc R . . . .
C01J C 0.6715(4) 0.4636(4) 0.2240(3) 0.0412(12) Uani 1 1 d . . . . .
H01J H 0.651010 0.516723 0.183272 0.049 Uiso 1 1 calc R . . . .
C01K C 0.0298(4) 0.9557(4) 0.1837(3) 0.0370(11) Uani 1 1 d . . . . .
C01L C 0.5442(4) 0.6828(3) 0.0840(3) 0.0375(12) Uani 1 1 d . . . . .
C01M C 0.6088(4) 0.3974(4) 0.2455(3) 0.0418(12) Uani 1 1 d . . . . .
H01M H 0.545055 0.404967 0.219791 0.050 Uiso 1 1 calc R . . . .
C01N C 1.2312(4) 0.2725(3) 0.4983(3) 0.0350(11) Uani 1 1 d . . . . .
H01N H 1.304267 0.240592 0.488408 0.042 Uiso 1 1 calc R . . . .
C01O C 0.3069(4) 0.8874(3) -0.0253(3) 0.0316(10) Uani 1 1 d . . . . .
H01O H 0.294768 0.825273 -0.017234 0.038 Uiso 1 1 calc R . . . .
C01P C 0.0122(4) 0.9134(4) 0.2598(3) 0.0332(10) Uani 1 1 d . . . . .
C01Q C 0.4511(4) 1.0617(4) 0.2249(3) 0.0358(11) Uani 1 1 d . . . . .
C01R C 0.3405(4) 1.0663(3) -0.0482(3) 0.0306(10) Uani 1 1 d . . . . .
H01R H 0.353582 1.128098 -0.055608 0.037 Uiso 1 1 calc R . . . .
C01S C 0.8530(4) 0.4546(3) 0.5937(3) 0.0279(9) Uani 1 1 d . . . . .
H01S H 0.895054 0.451439 0.635443 0.033 Uiso 1 1 calc R . . . .
C01T C 0.4147(4) 1.1162(3) 0.0925(3) 0.0283(9) Uani 1 1 d . . . . .
H01T H 0.409693 1.163444 0.046943 0.034 Uiso 1 1 calc R . . . .
C01U C 0.4457(4) 0.6443(3) 0.0933(3) 0.0351(11) Uani 1 1 d . . . . .
C01V C 0.4297(4) 0.9756(4) 0.2257(3) 0.0335(10) Uani 1 1 d . . . . .
H01V H 0.434305 0.929441 0.271932 0.040 Uiso 1 1 calc R . . . .
C01X C 0.7763(4) 0.0883(3) 0.4982(3) 0.0360(11) Uani 1 1 d . . . . .
C01Y C 1.0587(4) 0.1909(4) 0.2926(3) 0.0416(12) Uani 1 1 d . . . . .
H01Y H 1.036005 0.147304 0.333739 0.050 Uiso 1 1 calc R . . . .
C01Z C 1.0601(4) 0.3469(4) 0.2355(3) 0.0350(11) Uani 1 1 d . . . . .
C020 C 1.0172(4) 0.3655(3) 0.5239(3) 0.0249(9) Uani 1 1 d . . . . .
C021 C 0.9255(4) 0.1626(3) 0.4927(3) 0.0294(10) Uani 1 1 d . . . . .
H021 H 0.992651 0.160963 0.511079 0.035 Uiso 1 1 calc R . . . .
C022 C 1.0260(4) 0.4519(4) 0.2449(3) 0.0348(11) Uani 1 1 d . . . . .
C023 C 0.4448(4) 1.1337(3) 0.1599(3) 0.0331(10) Uani 1 1 d . . . . .
C024 C 1.1552(4) 0.2870(3) 0.4446(3) 0.0314(10) Uani 1 1 d . . . . .
H024 H 1.177746 0.265485 0.397294 0.038 Uiso 1 1 calc R . . . .
C025 C -0.0987(4) 0.9365(4) 0.2979(3) 0.0454(13) Uani 1 1 d . . . . .
C026 C 0.2881(4) 0.9461(4) -0.0963(3) 0.0341(10) Uani 1 1 d . . . . .
H026 H 0.263855 0.924482 -0.136530 0.041 Uiso 1 1 calc R . . . .
C027 C 0.3054(4) 1.0372(4) -0.1079(3) 0.0356(11) Uani 1 1 d . . . . .
H027 H 0.293233 1.078807 -0.156228 0.043 Uiso 1 1 calc R . . . .
C028 C 1.1219(5) 0.1551(5) 0.2321(4) 0.0548(16) Uani 1 1 d . . . . .
H028 H 1.145066 0.087864 0.232884 0.066 Uiso 1 1 calc R . . . .
C029 C 0.8744(4) 0.0910(3) 0.5224(3) 0.0341(11) Uani 1 1 d . . . . .
C02A C 0.2607(6) 0.5834(4) 0.1114(3) 0.0518(15) Uani 1 1 d . . . . .
H02A H 0.195964 0.563160 0.117770 0.062 Uiso 1 1 calc R . . . .
C02B C 0.4701(5) 1.2265(4) 0.1629(3) 0.0446(13) Uani 1 1 d . . . . .
C02C C 0.7237(6) 0.0109(4) 0.5371(4) 0.0536(16) Uani 1 1 d . . . . .
C02D C 0.4495(5) 0.5545(4) 0.0795(3) 0.0459(14) Uani 1 1 d . . . . .
H02D H 0.515913 0.514044 0.064414 0.055 Uiso 1 1 calc R . . . .
C02E C 0.3573(6) 0.5238(4) 0.0875(3) 0.0556(17) Uani 1 1 d . . . . .
H02E H 0.358961 0.462623 0.077058 0.067 Uiso 1 1 calc R . . . .
C02F C 1.1206(5) 0.3171(5) 0.1725(3) 0.0507(14) Uani 1 1 d . . . . .
H02F H 1.141243 0.362025 0.131537 0.061 Uiso 1 1 calc R . . . .
C02G C 0.2613(5) 0.6732(4) 0.1256(3) 0.0430(13) Uani 1 1 d . . . . .
H02G H 0.196179 0.714233 0.141921 0.052 Uiso 1 1 calc R . . . .
C02H C 1.1507(5) 0.2191(5) 0.1706(4) 0.0634(19) Uani 1 1 d . . . . .
H02H H 1.190732 0.196350 0.127361 0.076 Uiso 1 1 calc R . . . .


_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
Ir01 O009 2.164(3) . ?
Ir01 N00D 2.048(4) . ?
Ir01 N00J 2.058(4) . ?
Ir01 C00U 1.982(4) . ?
Ir01 N00V 2.137(4) . ?
Ir01 C00W 2.015(4) . ?
Ir02 O00A 2.179(3) . ?
Ir02 N00H 2.053(4) . ?
Ir02 N00K 2.037(4) . ?
Ir02 N00S 2.150(4) . ?
Ir02 C011 2.013(4) . ?
Ir02 C01D 1.980(5) . ?
F003 C00Y 1.359(5) . ?
F004 C029 1.363(5) . ?
F005 C025 1.329(6) . ?
F006 C01K 1.361(6) . ?
F007 C01A 1.356(6) . ?
F008 C01Q 1.370(5) . ?
O009 C022 1.276(6) . ?
O00A C01L 1.278(6) . ?
F00B C01A 1.357(6) . ?
F00C C02B 1.355(7) . ?
N00D C00X 1.367(6) . ?
N00D C012 1.352(6) . ?
F00E C025 1.345(7) . ?
F00F C01A 1.346(6) . ?
O00G C01L 1.237(6) . ?
N00H C00O 1.362(5) . ?
N00H C01O 1.364(6) . ?
F00I C02B 1.342(6) . ?
N00J C020 1.371(6) . ?
N00J C024 1.367(6) . ?
N00K C01C 1.375(5) . ?
N00K C01I 1.358(6) . ?
F00L C02B 1.339(6) . ?
F00M C025 1.347(7) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.410(6) . ?
C00N C00Y 1.380(6) . ?
C00O C015 1.482(6) . ?
C00O C01R 1.385(6) . ?
O00P C022 1.247(6) . ?
F00Q C02C 1.338(8) . ?
F00R C02C 1.331(7) . ?
N00S C01U 1.358(6) . ?
N00S C02G 1.344(7) . ?
F00T C02C 1.327(7) . ?
C00U C00Z 1.422(6) . ?
C00U C021 1.423(6) . ?
N00V C01Y 1.351(6) . ?
N00V C01Z 1.354(6) . ?
C00W C013 1.411(6) . ?
C00X C00Z 1.469(6) . ?
C00X C01E 1.389(7) . ?
C00Y C019 1.395(6) . ?
C00Z C014 1.411(6) . ?
C010 C016 1.400(6) . ?
C010 C01C 1.470(6) . ?
C010 C01D 1.422(6) . ?
C011 C015 1.416(6) . ?
C011 C01V 1.403(6) . ?
C012 H012 0.9500 . ?
C012 C01J 1.388(7) . ?
C013 C01S 1.407(6) . ?
C013 C020 1.477(6) . ?
C014 H014 0.9500 . ?
C014 C01X 1.389(7) . ?
C015 C01T 1.399(6) . ?
C016 H016 0.9500 . ?
C016 C01P 1.392(7) . ?
C017 H017 0.9500 . ?
C017 C01F 1.392(7) . ?
C017 C020 1.410(6) . ?
C018 H018 0.9500 . ?
C018 C01H 1.393(7) . ?
C018 C01I 1.391(7) . ?
C019 C01A 1.495(6) . ?
C019 C01S 1.395(7) . ?
C01B H01B 0.9500 . ?
C01B C01C 1.392(6) . ?
C01B C01H 1.391(7) . ?
C01D C01G 1.417(7) . ?
C01E H01E 0.9500 . ?
C01E C01M 1.373(7) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.378(7) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.380(7) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01M 1.403(8) . ?
C01K C01P 1.396(7) . ?
C01L C01U 1.509(7) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C024 1.383(7) . ?
C01O H01O 0.9500 . ?
C01O C026 1.381(7) . ?
C01P C025 1.504(7) . ?
C01Q C01V 1.366(7) . ?
C01Q C023 1.394(7) . ?
C01R H01R 0.9500 . ?
C01R C027 1.379(7) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C023 1.389(7) . ?
C01U C02D 1.380(7) . ?
C01V H01V 0.9500 . ?
C01X C029 1.391(7) . ?
C01X C02C 1.498(7) . ?
C01Y H01Y 0.9500 . ?
C01Y C028 1.389(8) . ?
C01Z C022 1.525(7) . ?
C01Z C02F 1.379(7) . ?
C021 H021 0.9500 . ?
C021 C029 1.381(7) . ?
C023 C02B 1.500(7) . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C026 C027 1.390(7) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02H 1.384(10) . ?
C02A H02A 0.9500 . ?
C02A C02E 1.399(9) . ?
C02A C02G 1.398(7) . ?
C02D H02D 0.9500 . ?
C02D C02E 1.369(9) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02H 1.395(9) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?

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
N00D Ir01 O009 92.53(13) . . ?
N00D Ir01 N00J 173.01(14) . . ?
N00D Ir01 N00V 89.90(15) . . ?
N00J Ir01 O009 91.19(13) . . ?
N00J Ir01 N00V 96.73(15) . . ?
C00U Ir01 O009 170.64(14) . . ?
C00U Ir01 N00D 80.74(16) . . ?
C00U Ir01 N00J 96.19(16) . . ?
C00U Ir01 N00V 97.10(15) . . ?
C00U Ir01 C00W 86.37(16) . . ?
N00V Ir01 O009 76.27(13) . . ?
C00W Ir01 O009 100.54(14) . . ?
C00W Ir01 N00D 92.91(16) . . ?
C00W Ir01 N00J 80.59(16) . . ?
C00W Ir01 N00V 175.85(15) . . ?
N00H Ir02 O00A 89.11(13) . . ?
N00H Ir02 N00S 97.37(15) . . ?
N00K Ir02 O00A 94.69(14) . . ?
N00K Ir02 N00H 173.94(14) . . ?
N00K Ir02 N00S 88.12(15) . . ?
N00S Ir02 O00A 76.63(14) . . ?
C011 Ir02 O00A 97.46(15) . . ?
C011 Ir02 N00H 80.52(16) . . ?
C011 Ir02 N00K 94.28(17) . . ?
C011 Ir02 N00S 173.81(15) . . ?
C01D Ir02 O00A 171.45(14) . . ?
C01D Ir02 N00H 96.07(16) . . ?
C01D Ir02 N00K 80.74(16) . . ?
C01D Ir02 N00S 95.91(16) . . ?
C01D Ir02 C011 90.11(17) . . ?
C022 O009 Ir01 115.9(3) . . ?
C01L O00A Ir02 116.3(3) . . ?
C00X N00D Ir01 116.1(3) . . ?
C012 N00D Ir01 124.2(3) . . ?
C012 N00D C00X 119.5(4) . . ?
C00O N00H Ir02 116.4(3) . . ?
C00O N00H C01O 118.6(4) . . ?
C01O N00H Ir02 125.0(3) . . ?
C020 N00J Ir01 115.7(3) . . ?
C024 N00J Ir01 125.6(3) . . ?
C024 N00J C020 118.7(4) . . ?
C01C N00K Ir02 116.2(3) . . ?
C01I N00K Ir02 123.9(3) . . ?
C01I N00K C01C 119.8(4) . . ?
C00W C00N H00N 120.2 . . ?
C00Y C00N H00N 120.2 . . ?
C00Y C00N C00W 119.6(4) . . ?
N00H C00O C015 113.2(4) . . ?
N00H C00O C01R 121.0(4) . . ?
C01R C00O C015 125.8(4) . . ?
C01U N00S Ir02 114.1(3) . . ?
C02G N00S Ir02 126.1(3) . . ?
C02G N00S C01U 119.7(4) . . ?
C00Z C00U Ir01 114.7(3) . . ?
C021 C00U Ir01 127.8(3) . . ?
C021 C00U C00Z 117.4(4) . . ?
C01Y N00V Ir01 126.5(3) . . ?
C01Y N00V C01Z 118.1(4) . . ?
C01Z N00V Ir01 115.4(3) . . ?
C00N C00W Ir01 128.1(3) . . ?
C00N C00W C013 117.5(4) . . ?
C013 C00W Ir01 114.4(3) . . ?
N00D C00X C00Z 112.9(4) . . ?
N00D C00X C01E 120.4(4) . . ?
C01E C00X C00Z 126.7(4) . . ?
F003 C00Y C00N 118.6(4) . . ?
F003 C00Y C019 118.2(4) . . ?
C00N C00Y C019 123.2(4) . . ?
C00U C00Z C00X 115.4(4) . . ?
C014 C00Z C00U 121.5(4) . . ?
C014 C00Z C00X 123.1(4) . . ?
C016 C010 C01C 123.2(4) . . ?
C016 C010 C01D 121.9(4) . . ?
C01D C010 C01C 114.8(4) . . ?
C015 C011 Ir02 114.3(3) . . ?
C01V C011 Ir02 128.2(3) . . ?
C01V C011 C015 117.5(4) . . ?
N00D C012 H012 119.2 . . ?
N00D C012 C01J 121.6(4) . . ?
C01J C012 H012 119.2 . . ?
C00W C013 C020 115.6(4) . . ?
C01S C013 C00W 122.1(4) . . ?
C01S C013 C020 122.3(4) . . ?
C00Z C014 H014 120.1 . . ?
C01X C014 C00Z 119.9(5) . . ?
C01X C014 H014 120.1 . . ?
C011 C015 C00O 115.4(4) . . ?
C01T C015 C00O 122.9(4) . . ?
C01T C015 C011 121.7(4) . . ?
C010 C016 H016 119.9 . . ?
C01P C016 C010 120.1(4) . . ?
C01P C016 H016 119.9 . . ?
C01F C017 H017 120.4 . . ?
C01F C017 C020 119.2(4) . . ?
C020 C017 H017 120.4 . . ?
C01H C018 H018 120.7 . . ?
C01I C018 H018 120.7 . . ?
C01I C018 C01H 118.7(5) . . ?
C00Y C019 C01A 120.8(4) . . ?
C01S C019 C00Y 118.1(4) . . ?
C01S C019 C01A 121.1(4) . . ?
F007 C01A F00B 105.6(4) . . ?
F007 C01A C019 113.3(4) . . ?
F00B C01A C019 111.9(4) . . ?
F00F C01A F007 107.1(4) . . ?
F00F C01A F00B 105.9(4) . . ?
F00F C01A C019 112.5(4) . . ?
C01C C01B H01B 120.1 . . ?
C01H C01B H01B 120.1 . . ?
C01H C01B C01C 119.8(4) . . ?
N00K C01C C010 112.9(4) . . ?
N00K C01C C01B 120.2(4) . . ?
C01B C01C C010 126.9(4) . . ?
C010 C01D Ir02 115.0(3) . . ?
C01G C01D Ir02 128.1(3) . . ?
C01G C01D C010 116.8(4) . . ?
C00X C01E H01E 119.7 . . ?
C01M C01E C00X 120.7(5) . . ?
C01M C01E H01E 119.7 . . ?
C017 C01F H01F 120.0 . . ?
C01N C01F C017 120.0(5) . . ?
C01N C01F H01F 120.0 . . ?
C01D C01G H01G 120.0 . . ?
C01K C01G C01D 120.0(4) . . ?
C01K C01G H01G 120.0 . . ?
C018 C01H H01H 120.1 . . ?
C01B C01H C018 119.7(4) . . ?
C01B C01H H01H 120.1 . . ?
N00K C01I C018 121.8(5) . . ?
N00K C01I H01I 119.1 . . ?
C018 C01I H01I 119.1 . . ?
C012 C01J H01J 120.5 . . ?
C012 C01J C01M 119.1(5) . . ?
C01M C01J H01J 120.5 . . ?
F006 C01K C01G 118.3(4) . . ?
F006 C01K C01P 118.5(4) . . ?
C01G C01K C01P 123.2(5) . . ?
O00A C01L C01U 116.4(4) . . ?
O00G C01L O00A 125.0(5) . . ?
O00G C01L C01U 118.6(5) . . ?
C01E C01M C01J 118.6(5) . . ?
C01E C01M H01M 120.7 . . ?
C01J C01M H01M 120.7 . . ?
C01F C01N H01N 120.5 . . ?
C01F C01N C024 119.0(4) . . ?
C024 C01N H01N 120.5 . . ?
N00H C01O H01O 118.9 . . ?
N00H C01O C026 122.3(4) . . ?
C026 C01O H01O 118.9 . . ?
C016 C01P C01K 117.9(4) . . ?
C016 C01P C025 121.9(4) . . ?
C01K C01P C025 120.2(5) . . ?
F008 C01Q C023 117.6(4) . . ?
C01V C01Q F008 118.6(4) . . ?
C01V C01Q C023 123.8(4) . . ?
C00O C01R H01R 119.9 . . ?
C027 C01R C00O 120.2(4) . . ?
C027 C01R H01R 119.9 . . ?
C013 C01S H01S 120.3 . . ?
C019 C01S C013 119.4(4) . . ?
C019 C01S H01S 120.3 . . ?
C015 C01T H01T 120.1 . . ?
C023 C01T C015 119.9(4) . . ?
C023 C01T H01T 120.1 . . ?
N00S C01U C01L 116.5(4) . . ?
N00S C01U C02D 121.3(5) . . ?
C02D C01U C01L 122.2(5) . . ?
C011 C01V H01V 120.2 . . ?
C01Q C01V C011 119.6(4) . . ?
C01Q C01V H01V 120.2 . . ?
C014 C01X C029 118.2(4) . . ?
C014 C01X C02C 121.8(5) . . ?
C029 C01X C02C 120.1(5) . . ?
N00V C01Y H01Y 118.9 . . ?
N00V C01Y C028 122.2(5) . . ?
C028 C01Y H01Y 118.9 . . ?
N00V C01Z C022 114.3(4) . . ?
N00V C01Z C02F 123.1(5) . . ?
C02F C01Z C022 122.5(5) . . ?
N00J C020 C013 113.5(4) . . ?
N00J C020 C017 120.6(4) . . ?
C017 C020 C013 125.8(4) . . ?
C00U C021 H021 120.5 . . ?
C029 C021 C00U 119.0(5) . . ?
C029 C021 H021 120.5 . . ?
O009 C022 C01Z 116.4(4) . . ?
O00P C022 O009 125.7(5) . . ?
O00P C022 C01Z 117.9(4) . . ?
C01Q C023 C02B 121.0(4) . . ?
C01T C023 C01Q 117.6(4) . . ?
C01T C023 C02B 121.4(4) . . ?
N00J C024 C01N 122.5(4) . . ?
N00J C024 H024 118.8 . . ?
C01N C024 H024 118.8 . . ?
F005 C025 F00E 106.4(5) . . ?
F005 C025 F00M 106.2(5) . . ?
F005 C025 C01P 112.9(4) . . ?
F00E C025 F00M 105.5(5) . . ?
F00E C025 C01P 113.3(5) . . ?
F00M C025 C01P 112.0(5) . . ?
C01O C026 H026 120.6 . . ?
C01O C026 C027 118.8(4) . . ?
C027 C026 H026 120.6 . . ?
C01R C027 C026 119.1(4) . . ?
C01R C027 H027 120.4 . . ?
C026 C027 H027 120.4 . . ?
C01Y C028 H028 120.6 . . ?
C02H C028 C01Y 118.8(6) . . ?
C02H C028 H028 120.6 . . ?
F004 C029 C01X 118.3(4) . . ?
F004 C029 C021 117.9(5) . . ?
C021 C029 C01X 123.8(4) . . ?
C02E C02A H02A 120.7 . . ?
C02G C02A H02A 120.7 . . ?
C02G C02A C02E 118.6(6) . . ?
F00C C02B C023 112.8(5) . . ?
F00I C02B F00C 105.2(5) . . ?
F00I C02B C023 112.5(4) . . ?
F00L C02B F00C 106.3(4) . . ?
F00L C02B F00I 106.4(5) . . ?
F00L C02B C023 112.9(5) . . ?
F00Q C02C C01X 112.1(5) . . ?
F00R C02C F00Q 106.5(6) . . ?
F00R C02C C01X 112.2(5) . . ?
F00T C02C F00Q 106.8(5) . . ?
F00T C02C F00R 105.4(5) . . ?
F00T C02C C01X 113.2(5) . . ?
C01U C02D H02D 120.1 . . ?
C02E C02D C01U 119.8(5) . . ?
C02E C02D H02D 120.1 . . ?
C02A C02E H02E 120.3 . . ?
C02D C02E C02A 119.4(5) . . ?
C02D C02E H02E 120.3 . . ?
C01Z C02F H02F 120.9 . . ?
C01Z C02F C02H 118.1(6) . . ?
C02H C02F H02F 120.9 . . ?
N00S C02G C02A 121.2(5) . . ?
N00S C02G H02G 119.4 . . ?
C02A C02G H02G 119.4 . . ?
C028 C02H C02F 119.6(5) . . ?
C028 C02H H02H 120.2 . . ?
C02F C02H H02H 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
